From 322bb66fe2cf7b5433dfd8bc94c7445a98fbc955 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 5 Apr 2019 20:48:30 +0200 Subject: [PATCH] aug --- G09/Small_core/Atoms/avdz/Be.g09_zmat | 2 + G09/Small_core/Atoms/avdz/Be.inp | 8 + G09/Small_core/Atoms/avdz/Be.out | 1014 + G09/Small_core/Atoms/avdz/C.g09_zmat | 2 + G09/Small_core/Atoms/avdz/C.inp | 8 + G09/Small_core/Atoms/avdz/C.out | 1108 + G09/Small_core/Atoms/avdz/Cl.g09_zmat | 2 + G09/Small_core/Atoms/avdz/Cl.inp | 8 + G09/Small_core/Atoms/avdz/Cl.out | 1241 + G09/Small_core/Atoms/avdz/F.g09_zmat | 2 + G09/Small_core/Atoms/avdz/F.inp | 8 + G09/Small_core/Atoms/avdz/F.out | 1041 + G09/Small_core/Atoms/avdz/H.g09_zmat | 2 + G09/Small_core/Atoms/avdz/H.inp | 8 + G09/Small_core/Atoms/avdz/H.out | 566 + G09/Small_core/Atoms/avdz/Li.g09_zmat | 2 + G09/Small_core/Atoms/avdz/Li.inp | 8 + G09/Small_core/Atoms/avdz/Li.out | 1020 + G09/Small_core/Atoms/avdz/Mg.g09_zmat | 2 + G09/Small_core/Atoms/avdz/Mg.inp | 8 + G09/Small_core/Atoms/avdz/Mg.out | 1170 + G09/Small_core/Atoms/avdz/N.g09_zmat | 2 + G09/Small_core/Atoms/avdz/N.inp | 8 + G09/Small_core/Atoms/avdz/N.out | 1046 + G09/Small_core/Atoms/avdz/Na.g09_zmat | 2 + G09/Small_core/Atoms/avdz/Na.inp | 8 + G09/Small_core/Atoms/avdz/Na.out | 1160 + G09/Small_core/Atoms/avdz/O.g09_zmat | 2 + G09/Small_core/Atoms/avdz/O.inp | 8 + G09/Small_core/Atoms/avdz/O.out | 1100 + G09/Small_core/Atoms/avdz/P.g09_zmat | 2 + G09/Small_core/Atoms/avdz/P.inp | 8 + G09/Small_core/Atoms/avdz/P.out | 1220 + G09/Small_core/Atoms/avdz/S.g09_zmat | 2 + G09/Small_core/Atoms/avdz/S.inp | 8 + G09/Small_core/Atoms/avdz/S.out | 1244 + G09/Small_core/Atoms/avdz/Si.g09_zmat | 2 + G09/Small_core/Atoms/avdz/Si.inp | 8 + G09/Small_core/Atoms/avdz/Si.out | 1311 + .../Atoms/avdz/ccsdt_sc_avdz.template | 4 + G09/Small_core/Atoms/avdz/create_ezfio.sh | 8 + G09/Small_core/Atoms/avdz/create_input.sh | 19 + G09/Small_core/Atoms/avdz/list_atoms | 15 + G09/Small_core/Atoms/avdz/run_g09.sh | 10 + G09/Small_core/Atoms/avdz/slurm-43348.out | 8 + G09/Small_core/Atoms/avqz/Be.g09_zmat | 2 + G09/Small_core/Atoms/avqz/Be.inp | 8 + G09/Small_core/Atoms/avqz/Be.out | 4281 ++ G09/Small_core/Atoms/avqz/C.g09_zmat | 2 + G09/Small_core/Atoms/avqz/C.inp | 8 + G09/Small_core/Atoms/avqz/C.out | 4324 ++ G09/Small_core/Atoms/avqz/Cl.g09_zmat | 2 + G09/Small_core/Atoms/avqz/Cl.inp | 8 + G09/Small_core/Atoms/avqz/Cl.out | 4704 ++ G09/Small_core/Atoms/avqz/F.g09_zmat | 2 + G09/Small_core/Atoms/avqz/F.inp | 8 + G09/Small_core/Atoms/avqz/F.out | 4313 ++ G09/Small_core/Atoms/avqz/H.g09_zmat | 2 + G09/Small_core/Atoms/avqz/H.inp | 8 + G09/Small_core/Atoms/avqz/H.out | 586 + G09/Small_core/Atoms/avqz/Li.g09_zmat | 2 + G09/Small_core/Atoms/avqz/Li.inp | 8 + G09/Small_core/Atoms/avqz/Li.out | 4273 ++ G09/Small_core/Atoms/avqz/Mg.g09_zmat | 2 + G09/Small_core/Atoms/avqz/Mg.inp | 8 + G09/Small_core/Atoms/avqz/Mg.out | 4679 ++ G09/Small_core/Atoms/avqz/N.g09_zmat | 2 + G09/Small_core/Atoms/avqz/N.inp | 8 + G09/Small_core/Atoms/avqz/N.out | 4298 ++ G09/Small_core/Atoms/avqz/Na.g09_zmat | 2 + G09/Small_core/Atoms/avqz/Na.inp | 8 + G09/Small_core/Atoms/avqz/Na.out | 4681 ++ G09/Small_core/Atoms/avqz/O.g09_zmat | 2 + G09/Small_core/Atoms/avqz/O.inp | 8 + G09/Small_core/Atoms/avqz/O.out | 4351 ++ G09/Small_core/Atoms/avqz/P.g09_zmat | 2 + G09/Small_core/Atoms/avqz/P.inp | 8 + G09/Small_core/Atoms/avqz/P.out | 4691 ++ G09/Small_core/Atoms/avqz/S.g09_zmat | 2 + G09/Small_core/Atoms/avqz/S.inp | 8 + G09/Small_core/Atoms/avqz/S.out | 4723 ++ G09/Small_core/Atoms/avqz/Si.g09_zmat | 2 + G09/Small_core/Atoms/avqz/Si.inp | 8 + G09/Small_core/Atoms/avqz/Si.out | 4720 ++ .../Atoms/avqz/ccsdt_sc_avqz.template | 4 + G09/Small_core/Atoms/avqz/create_ezfio.sh | 8 + G09/Small_core/Atoms/avqz/create_input.sh | 19 + G09/Small_core/Atoms/avqz/list_atoms | 15 + G09/Small_core/Atoms/avqz/run_g09.sh | 10 + G09/Small_core/Atoms/avqz/slurm-43351.out | 8 + G09/Small_core/Atoms/avtz/Be.g09_zmat | 2 + G09/Small_core/Atoms/avtz/Be.inp | 8 + G09/Small_core/Atoms/avtz/Be.out | 1983 + G09/Small_core/Atoms/avtz/C.g09_zmat | 2 + G09/Small_core/Atoms/avtz/C.inp | 8 + G09/Small_core/Atoms/avtz/C.out | 2059 + G09/Small_core/Atoms/avtz/Cl.g09_zmat | 2 + G09/Small_core/Atoms/avtz/Cl.inp | 8 + G09/Small_core/Atoms/avtz/Cl.out | 2223 + G09/Small_core/Atoms/avtz/F.g09_zmat | 2 + G09/Small_core/Atoms/avtz/F.inp | 8 + G09/Small_core/Atoms/avtz/F.out | 2006 + G09/Small_core/Atoms/avtz/H.g09_zmat | 2 + G09/Small_core/Atoms/avtz/H.inp | 8 + G09/Small_core/Atoms/avtz/H.out | 577 + G09/Small_core/Atoms/avtz/Li.g09_zmat | 2 + G09/Small_core/Atoms/avtz/Li.inp | 8 + G09/Small_core/Atoms/avtz/Li.out | 1991 + G09/Small_core/Atoms/avtz/Mg.g09_zmat | 2 + G09/Small_core/Atoms/avtz/Mg.inp | 8 + G09/Small_core/Atoms/avtz/Mg.out | 2170 + G09/Small_core/Atoms/avtz/N.g09_zmat | 2 + G09/Small_core/Atoms/avtz/N.inp | 8 + G09/Small_core/Atoms/avtz/N.out | 2011 + G09/Small_core/Atoms/avtz/Na.g09_zmat | 2 + G09/Small_core/Atoms/avtz/Na.inp | 8 + G09/Small_core/Atoms/avtz/Na.out | 2188 + G09/Small_core/Atoms/avtz/O.g09_zmat | 2 + G09/Small_core/Atoms/avtz/O.inp | 8 + G09/Small_core/Atoms/avtz/O.out | 2051 + G09/Small_core/Atoms/avtz/P.g09_zmat | 2 + G09/Small_core/Atoms/avtz/P.inp | 8 + G09/Small_core/Atoms/avtz/P.out | 2200 + G09/Small_core/Atoms/avtz/S.g09_zmat | 2 + G09/Small_core/Atoms/avtz/S.inp | 8 + G09/Small_core/Atoms/avtz/S.out | 2238 + G09/Small_core/Atoms/avtz/Si.g09_zmat | 2 + G09/Small_core/Atoms/avtz/Si.inp | 8 + G09/Small_core/Atoms/avtz/Si.out | 2226 + .../Atoms/avtz/ccsdt_sc_avtz.template | 4 + G09/Small_core/Atoms/avtz/create_ezfio.sh | 8 + G09/Small_core/Atoms/avtz/create_input.sh | 19 + G09/Small_core/Atoms/avtz/list_atoms | 15 + G09/Small_core/Atoms/avtz/run_g09.sh | 10 + G09/Small_core/Atoms/avtz/slurm-43350.out | 8 + G09/Small_core/Molecules/avdz/BeH.inp | 9 + G09/Small_core/Molecules/avdz/BeH.out | 1440 + G09/Small_core/Molecules/avdz/BeH.xyz | 5 + G09/Small_core/Molecules/avdz/C2H2.inp | 14 + G09/Small_core/Molecules/avdz/C2H2.out | 3151 + G09/Small_core/Molecules/avdz/C2H2.xyz | 10 + G09/Small_core/Molecules/avdz/C2H4.inp | 15 + G09/Small_core/Molecules/avdz/C2H4.out | 4650 ++ G09/Small_core/Molecules/avdz/C2H4.xyz | 11 + G09/Small_core/Molecules/avdz/C2H6.inp | 17 + G09/Small_core/Molecules/avdz/C2H6.out | 6389 ++ G09/Small_core/Molecules/avdz/C2H6.xyz | 13 + G09/Small_core/Molecules/avdz/CH.inp | 9 + G09/Small_core/Molecules/avdz/CH.out | 1426 + G09/Small_core/Molecules/avdz/CH.xyz | 5 + G09/Small_core/Molecules/avdz/CH2_1A1.inp | 11 + G09/Small_core/Molecules/avdz/CH2_1A1.out | 1814 + G09/Small_core/Molecules/avdz/CH2_1A1.xyz | 7 + G09/Small_core/Molecules/avdz/CH2_3B1.inp | 11 + G09/Small_core/Molecules/avdz/CH2_3B1.out | 1858 + G09/Small_core/Molecules/avdz/CH2_3B1.xyz | 7 + G09/Small_core/Molecules/avdz/CH3.inp | 11 + G09/Small_core/Molecules/avdz/CH3.out | 2271 + G09/Small_core/Molecules/avdz/CH3.xyz | 7 + G09/Small_core/Molecules/avdz/CH3Cl.inp | 14 + G09/Small_core/Molecules/avdz/CH3Cl.out | 4233 ++ G09/Small_core/Molecules/avdz/CH3Cl.xyz | 10 + G09/Small_core/Molecules/avdz/CH3SH.inp | 21 + G09/Small_core/Molecules/avdz/CH3SH.out | 5079 ++ G09/Small_core/Molecules/avdz/CH3SH.xyz | 17 + G09/Small_core/Molecules/avdz/CH4.inp | 12 + G09/Small_core/Molecules/avdz/CH4.out | 2786 + G09/Small_core/Molecules/avdz/CH4.xyz | 8 + G09/Small_core/Molecules/avdz/CH4O.inp | 21 + G09/Small_core/Molecules/avdz/CH4O.out | 4669 ++ G09/Small_core/Molecules/avdz/CH4O.xyz | 17 + G09/Small_core/Molecules/avdz/CN.inp | 9 + G09/Small_core/Molecules/avdz/CN.out | 2201 + G09/Small_core/Molecules/avdz/CN.xyz | 5 + G09/Small_core/Molecules/avdz/CO.inp | 9 + G09/Small_core/Molecules/avdz/CO.out | 2039 + G09/Small_core/Molecules/avdz/CO.xyz | 5 + G09/Small_core/Molecules/avdz/CO2.inp | 11 + G09/Small_core/Molecules/avdz/CO2.out | 3536 + G09/Small_core/Molecules/avdz/CO2.xyz | 7 + G09/Small_core/Molecules/avdz/CS.inp | 9 + G09/Small_core/Molecules/avdz/CS.out | 2269 + G09/Small_core/Molecules/avdz/CS.xyz | 5 + G09/Small_core/Molecules/avdz/Cl2.inp | 9 + G09/Small_core/Molecules/avdz/Cl2.out | 2503 + G09/Small_core/Molecules/avdz/Cl2.xyz | 5 + G09/Small_core/Molecules/avdz/ClF.inp | 9 + G09/Small_core/Molecules/avdz/ClF.out | 2249 + G09/Small_core/Molecules/avdz/ClF.xyz | 5 + G09/Small_core/Molecules/avdz/ClO.inp | 9 + G09/Small_core/Molecules/avdz/ClO.out | 2438 + G09/Small_core/Molecules/avdz/ClO.xyz | 5 + G09/Small_core/Molecules/avdz/F2.inp | 9 + G09/Small_core/Molecules/avdz/F2.out | 2038 + G09/Small_core/Molecules/avdz/F2.xyz | 5 + G09/Small_core/Molecules/avdz/H2CO.inp | 13 + G09/Small_core/Molecules/avdz/H2CO.out | 3177 + G09/Small_core/Molecules/avdz/H2CO.xyz | 9 + G09/Small_core/Molecules/avdz/H2O.inp | 11 + G09/Small_core/Molecules/avdz/H2O.out | 1792 + G09/Small_core/Molecules/avdz/H2O.xyz | 7 + G09/Small_core/Molecules/avdz/H2O2.inp | 14 + G09/Small_core/Molecules/avdz/H2O2.out | 3189 + G09/Small_core/Molecules/avdz/H2O2.xyz | 10 + G09/Small_core/Molecules/avdz/H2S.inp | 12 + G09/Small_core/Molecules/avdz/H2S.out | 1973 + G09/Small_core/Molecules/avdz/H2S.xyz | 8 + G09/Small_core/Molecules/avdz/H3COH.inp | 21 + G09/Small_core/Molecules/avdz/H3COH.out | 4669 ++ G09/Small_core/Molecules/avdz/H3COH.xyz | 17 + G09/Small_core/Molecules/avdz/H3CSH.inp | 21 + G09/Small_core/Molecules/avdz/H3CSH.out | 5079 ++ G09/Small_core/Molecules/avdz/H3CSH.xyz | 17 + G09/Small_core/Molecules/avdz/HCN.inp | 12 + G09/Small_core/Molecules/avdz/HCN.out | 2533 + G09/Small_core/Molecules/avdz/HCN.xyz | 8 + G09/Small_core/Molecules/avdz/HCO.inp | 12 + G09/Small_core/Molecules/avdz/HCO.out | 2671 + G09/Small_core/Molecules/avdz/HCO.xyz | 8 + G09/Small_core/Molecules/avdz/HCl.inp | 9 + G09/Small_core/Molecules/avdz/HCl.out | 1537 + G09/Small_core/Molecules/avdz/HCl.xyz | 5 + G09/Small_core/Molecules/avdz/HF.inp | 9 + G09/Small_core/Molecules/avdz/HF.out | 1357 + G09/Small_core/Molecules/avdz/HF.xyz | 5 + G09/Small_core/Molecules/avdz/HOCl.inp | 12 + G09/Small_core/Molecules/avdz/HOCl.out | 2873 + G09/Small_core/Molecules/avdz/HOCl.xyz | 8 + G09/Small_core/Molecules/avdz/Li2.inp | 9 + G09/Small_core/Molecules/avdz/Li2.out | 2063 + G09/Small_core/Molecules/avdz/Li2.xyz | 5 + G09/Small_core/Molecules/avdz/LiF.inp | 9 + G09/Small_core/Molecules/avdz/LiF.out | 2038 + G09/Small_core/Molecules/avdz/LiF.xyz | 5 + G09/Small_core/Molecules/avdz/LiH.inp | 9 + G09/Small_core/Molecules/avdz/LiH.out | 1358 + G09/Small_core/Molecules/avdz/LiH.xyz | 5 + G09/Small_core/Molecules/avdz/N2.inp | 9 + G09/Small_core/Molecules/avdz/N2.out | 2033 + G09/Small_core/Molecules/avdz/N2.xyz | 5 + G09/Small_core/Molecules/avdz/N2H4.inp | 19 + G09/Small_core/Molecules/avdz/N2H4.out | 4673 ++ G09/Small_core/Molecules/avdz/N2H4.xyz | 15 + G09/Small_core/Molecules/avdz/NH.inp | 9 + G09/Small_core/Molecules/avdz/NH.out | 1418 + G09/Small_core/Molecules/avdz/NH.xyz | 5 + G09/Small_core/Molecules/avdz/NH2.inp | 11 + G09/Small_core/Molecules/avdz/NH2.out | 1813 + G09/Small_core/Molecules/avdz/NH2.xyz | 7 + G09/Small_core/Molecules/avdz/NH3.inp | 13 + G09/Small_core/Molecules/avdz/NH3.out | 2236 + G09/Small_core/Molecules/avdz/NH3.xyz | 9 + G09/Small_core/Molecules/avdz/NO.inp | 9 + G09/Small_core/Molecules/avdz/NO.out | 2143 + G09/Small_core/Molecules/avdz/NO.xyz | 5 + G09/Small_core/Molecules/avdz/Na2.inp | 9 + G09/Small_core/Molecules/avdz/Na2.out | 2508 + G09/Small_core/Molecules/avdz/Na2.xyz | 5 + G09/Small_core/Molecules/avdz/NaCl.inp | 9 + G09/Small_core/Molecules/avdz/NaCl.out | 2504 + G09/Small_core/Molecules/avdz/NaCl.xyz | 5 + G09/Small_core/Molecules/avdz/O2.inp | 9 + G09/Small_core/Molecules/avdz/O2.out | 2064 + G09/Small_core/Molecules/avdz/O2.xyz | 5 + G09/Small_core/Molecules/avdz/OH.inp | 9 + G09/Small_core/Molecules/avdz/OH.out | 1402 + G09/Small_core/Molecules/avdz/OH.xyz | 5 + G09/Small_core/Molecules/avdz/P2.inp | 9 + G09/Small_core/Molecules/avdz/P2.out | 2527 + G09/Small_core/Molecules/avdz/P2.xyz | 5 + G09/Small_core/Molecules/avdz/PH2.inp | 12 + G09/Small_core/Molecules/avdz/PH2.out | 2009 + G09/Small_core/Molecules/avdz/PH2.xyz | 8 + G09/Small_core/Molecules/avdz/PH3.inp | 13 + G09/Small_core/Molecules/avdz/PH3.out | 2496 + G09/Small_core/Molecules/avdz/PH3.xyz | 9 + G09/Small_core/Molecules/avdz/S2.inp | 9 + G09/Small_core/Molecules/avdz/S2.out | 2515 + G09/Small_core/Molecules/avdz/S2.xyz | 5 + G09/Small_core/Molecules/avdz/SO.inp | 9 + G09/Small_core/Molecules/avdz/SO.out | 2332 + G09/Small_core/Molecules/avdz/SO.xyz | 5 + G09/Small_core/Molecules/avdz/SO2.inp | 11 + G09/Small_core/Molecules/avdz/SO2.out | 3898 + G09/Small_core/Molecules/avdz/SO2.xyz | 7 + G09/Small_core/Molecules/avdz/Si2.inp | 9 + G09/Small_core/Molecules/avdz/Si2.out | 2554 + G09/Small_core/Molecules/avdz/Si2.xyz | 5 + G09/Small_core/Molecules/avdz/Si2H6.inp | 17 + G09/Small_core/Molecules/avdz/Si2H6.out | 7369 ++ G09/Small_core/Molecules/avdz/Si2H6.xyz | 13 + G09/Small_core/Molecules/avdz/SiH2_1A1.inp | 12 + G09/Small_core/Molecules/avdz/SiH2_1A1.out | 1978 + G09/Small_core/Molecules/avdz/SiH2_1A1.xyz | 8 + G09/Small_core/Molecules/avdz/SiH2_3B1.inp | 12 + G09/Small_core/Molecules/avdz/SiH2_3B1.out | 2042 + G09/Small_core/Molecules/avdz/SiH2_3B1.xyz | 8 + G09/Small_core/Molecules/avdz/SiH3.inp | 13 + G09/Small_core/Molecules/avdz/SiH3.out | 2544 + G09/Small_core/Molecules/avdz/SiH3.xyz | 9 + G09/Small_core/Molecules/avdz/SiH4.inp | 12 + G09/Small_core/Molecules/avdz/SiH4.out | 3095 + G09/Small_core/Molecules/avdz/SiH4.xyz | 8 + G09/Small_core/Molecules/avdz/SiO.inp | 9 + G09/Small_core/Molecules/avdz/SiO.out | 2285 + G09/Small_core/Molecules/avdz/SiO.xyz | 5 + .../Molecules/avdz/ccsdt_sc_avdz.template | 4 + G09/Small_core/Molecules/avdz/create_ezfio.sh | 8 + G09/Small_core/Molecules/avdz/create_input.sh | 17 + G09/Small_core/Molecules/avdz/run_g09.sh | 10 + G09/Small_core/Molecules/avdz/slurm-43352.out | 0 G09/Small_core/Molecules/avqz/BeH.inp | 9 + G09/Small_core/Molecules/avqz/BeH.out | 9534 +++ G09/Small_core/Molecules/avqz/BeH.xyz | 5 + G09/Small_core/Molecules/avqz/C2H2.inp | 14 + G09/Small_core/Molecules/avqz/C2H2.out | 34039 +++++++++ G09/Small_core/Molecules/avqz/C2H2.xyz | 10 + G09/Small_core/Molecules/avqz/C2H4.inp | 15 + G09/Small_core/Molecules/avqz/C2H4.out | 61979 ++++++++++++++++ G09/Small_core/Molecules/avqz/C2H4.xyz | 11 + G09/Small_core/Molecules/avqz/C2H6.inp | 17 + G09/Small_core/Molecules/avqz/C2H6.out | 754 + G09/Small_core/Molecules/avqz/C2H6.xyz | 13 + G09/Small_core/Molecules/avqz/CH.inp | 9 + G09/Small_core/Molecules/avqz/CH.xyz | 5 + G09/Small_core/Molecules/avqz/CH2_1A1.inp | 11 + G09/Small_core/Molecules/avqz/CH2_1A1.xyz | 7 + G09/Small_core/Molecules/avqz/CH2_3B1.inp | 11 + G09/Small_core/Molecules/avqz/CH2_3B1.xyz | 7 + G09/Small_core/Molecules/avqz/CH3.inp | 11 + G09/Small_core/Molecules/avqz/CH3.xyz | 7 + G09/Small_core/Molecules/avqz/CH3Cl.inp | 14 + G09/Small_core/Molecules/avqz/CH3Cl.xyz | 10 + G09/Small_core/Molecules/avqz/CH3SH.inp | 21 + G09/Small_core/Molecules/avqz/CH3SH.xyz | 17 + G09/Small_core/Molecules/avqz/CH4.inp | 12 + G09/Small_core/Molecules/avqz/CH4.xyz | 8 + G09/Small_core/Molecules/avqz/CH4O.inp | 21 + G09/Small_core/Molecules/avqz/CH4O.xyz | 17 + G09/Small_core/Molecules/avqz/CN.inp | 9 + G09/Small_core/Molecules/avqz/CN.xyz | 5 + G09/Small_core/Molecules/avqz/CO.inp | 9 + G09/Small_core/Molecules/avqz/CO.xyz | 5 + G09/Small_core/Molecules/avqz/CO2.inp | 11 + G09/Small_core/Molecules/avqz/CO2.xyz | 7 + G09/Small_core/Molecules/avqz/CS.inp | 9 + G09/Small_core/Molecules/avqz/CS.xyz | 5 + G09/Small_core/Molecules/avqz/Cl2.inp | 9 + G09/Small_core/Molecules/avqz/Cl2.xyz | 5 + G09/Small_core/Molecules/avqz/ClF.inp | 9 + G09/Small_core/Molecules/avqz/ClF.xyz | 5 + G09/Small_core/Molecules/avqz/ClO.inp | 9 + G09/Small_core/Molecules/avqz/ClO.xyz | 5 + G09/Small_core/Molecules/avqz/F2.inp | 9 + G09/Small_core/Molecules/avqz/F2.xyz | 5 + G09/Small_core/Molecules/avqz/H2CO.inp | 13 + G09/Small_core/Molecules/avqz/H2CO.xyz | 9 + G09/Small_core/Molecules/avqz/H2O.inp | 11 + G09/Small_core/Molecules/avqz/H2O.xyz | 7 + G09/Small_core/Molecules/avqz/H2O2.inp | 14 + G09/Small_core/Molecules/avqz/H2O2.xyz | 10 + G09/Small_core/Molecules/avqz/H2S.inp | 12 + G09/Small_core/Molecules/avqz/H2S.xyz | 8 + G09/Small_core/Molecules/avqz/H3COH.inp | 21 + G09/Small_core/Molecules/avqz/H3COH.xyz | 17 + G09/Small_core/Molecules/avqz/H3CSH.inp | 21 + G09/Small_core/Molecules/avqz/H3CSH.xyz | 17 + G09/Small_core/Molecules/avqz/HCN.inp | 12 + G09/Small_core/Molecules/avqz/HCN.xyz | 8 + G09/Small_core/Molecules/avqz/HCO.inp | 12 + G09/Small_core/Molecules/avqz/HCO.xyz | 8 + G09/Small_core/Molecules/avqz/HCl.inp | 9 + G09/Small_core/Molecules/avqz/HCl.xyz | 5 + G09/Small_core/Molecules/avqz/HF.inp | 9 + G09/Small_core/Molecules/avqz/HF.xyz | 5 + G09/Small_core/Molecules/avqz/HOCl.inp | 12 + G09/Small_core/Molecules/avqz/HOCl.xyz | 8 + G09/Small_core/Molecules/avqz/Li2.inp | 9 + G09/Small_core/Molecules/avqz/Li2.xyz | 5 + G09/Small_core/Molecules/avqz/LiF.inp | 9 + G09/Small_core/Molecules/avqz/LiF.xyz | 5 + G09/Small_core/Molecules/avqz/LiH.inp | 9 + G09/Small_core/Molecules/avqz/LiH.xyz | 5 + G09/Small_core/Molecules/avqz/N2.inp | 9 + G09/Small_core/Molecules/avqz/N2.xyz | 5 + G09/Small_core/Molecules/avqz/N2H4.inp | 19 + G09/Small_core/Molecules/avqz/N2H4.xyz | 15 + G09/Small_core/Molecules/avqz/NH.inp | 9 + G09/Small_core/Molecules/avqz/NH.xyz | 5 + G09/Small_core/Molecules/avqz/NH2.inp | 11 + G09/Small_core/Molecules/avqz/NH2.xyz | 7 + G09/Small_core/Molecules/avqz/NH3.inp | 13 + G09/Small_core/Molecules/avqz/NH3.xyz | 9 + G09/Small_core/Molecules/avqz/NO.inp | 9 + G09/Small_core/Molecules/avqz/NO.xyz | 5 + G09/Small_core/Molecules/avqz/Na2.inp | 9 + G09/Small_core/Molecules/avqz/Na2.xyz | 5 + G09/Small_core/Molecules/avqz/NaCl.inp | 9 + G09/Small_core/Molecules/avqz/NaCl.xyz | 5 + G09/Small_core/Molecules/avqz/O2.inp | 9 + G09/Small_core/Molecules/avqz/O2.xyz | 5 + G09/Small_core/Molecules/avqz/OH.inp | 9 + G09/Small_core/Molecules/avqz/OH.xyz | 5 + G09/Small_core/Molecules/avqz/P2.inp | 9 + G09/Small_core/Molecules/avqz/P2.xyz | 5 + G09/Small_core/Molecules/avqz/PH2.inp | 12 + G09/Small_core/Molecules/avqz/PH2.xyz | 8 + G09/Small_core/Molecules/avqz/PH3.inp | 13 + G09/Small_core/Molecules/avqz/PH3.xyz | 9 + G09/Small_core/Molecules/avqz/S2.inp | 9 + G09/Small_core/Molecules/avqz/S2.xyz | 5 + G09/Small_core/Molecules/avqz/SO.inp | 9 + G09/Small_core/Molecules/avqz/SO.xyz | 5 + G09/Small_core/Molecules/avqz/SO2.inp | 11 + G09/Small_core/Molecules/avqz/SO2.xyz | 7 + G09/Small_core/Molecules/avqz/Si2.inp | 9 + G09/Small_core/Molecules/avqz/Si2.xyz | 5 + G09/Small_core/Molecules/avqz/Si2H6.inp | 17 + G09/Small_core/Molecules/avqz/Si2H6.xyz | 13 + G09/Small_core/Molecules/avqz/SiH2_1A1.inp | 12 + G09/Small_core/Molecules/avqz/SiH2_1A1.xyz | 8 + G09/Small_core/Molecules/avqz/SiH2_3B1.inp | 12 + G09/Small_core/Molecules/avqz/SiH2_3B1.xyz | 8 + G09/Small_core/Molecules/avqz/SiH3.inp | 13 + G09/Small_core/Molecules/avqz/SiH3.xyz | 9 + G09/Small_core/Molecules/avqz/SiH4.inp | 12 + G09/Small_core/Molecules/avqz/SiH4.xyz | 8 + G09/Small_core/Molecules/avqz/SiO.inp | 9 + G09/Small_core/Molecules/avqz/SiO.xyz | 5 + .../Molecules/avqz/ccsdt_sc_avqz.template | 4 + G09/Small_core/Molecules/avqz/create_ezfio.sh | 8 + G09/Small_core/Molecules/avqz/create_input.sh | 17 + G09/Small_core/Molecules/avqz/run_g09.sh | 10 + G09/Small_core/Molecules/avqz/slurm-43354.out | 0 G09/Small_core/Molecules/avtz/BeH.xyz | 5 + G09/Small_core/Molecules/avtz/C2H2.xyz | 10 + G09/Small_core/Molecules/avtz/C2H4.xyz | 11 + G09/Small_core/Molecules/avtz/C2H6.xyz | 13 + G09/Small_core/Molecules/avtz/CH.xyz | 5 + G09/Small_core/Molecules/avtz/CH2_1A1.xyz | 7 + G09/Small_core/Molecules/avtz/CH2_3B1.xyz | 7 + G09/Small_core/Molecules/avtz/CH3.xyz | 7 + G09/Small_core/Molecules/avtz/CH3Cl.xyz | 10 + G09/Small_core/Molecules/avtz/CH3SH.xyz | 17 + G09/Small_core/Molecules/avtz/CH4.xyz | 8 + G09/Small_core/Molecules/avtz/CH4O.xyz | 17 + G09/Small_core/Molecules/avtz/CN.xyz | 5 + G09/Small_core/Molecules/avtz/CO.xyz | 5 + G09/Small_core/Molecules/avtz/CO2.xyz | 7 + G09/Small_core/Molecules/avtz/CS.xyz | 5 + G09/Small_core/Molecules/avtz/Cl2.xyz | 5 + G09/Small_core/Molecules/avtz/ClF.xyz | 5 + G09/Small_core/Molecules/avtz/ClO.xyz | 5 + G09/Small_core/Molecules/avtz/F2.xyz | 5 + G09/Small_core/Molecules/avtz/H2CO.xyz | 9 + G09/Small_core/Molecules/avtz/H2O.xyz | 7 + G09/Small_core/Molecules/avtz/H2O2.xyz | 10 + G09/Small_core/Molecules/avtz/H2S.xyz | 8 + G09/Small_core/Molecules/avtz/H3COH.xyz | 17 + G09/Small_core/Molecules/avtz/H3CSH.xyz | 17 + G09/Small_core/Molecules/avtz/HCN.xyz | 8 + G09/Small_core/Molecules/avtz/HCO.xyz | 8 + G09/Small_core/Molecules/avtz/HCl.xyz | 5 + G09/Small_core/Molecules/avtz/HF.xyz | 5 + G09/Small_core/Molecules/avtz/HOCl.xyz | 8 + G09/Small_core/Molecules/avtz/Li2.xyz | 5 + G09/Small_core/Molecules/avtz/LiF.xyz | 5 + G09/Small_core/Molecules/avtz/LiH.xyz | 5 + G09/Small_core/Molecules/avtz/N2.xyz | 5 + G09/Small_core/Molecules/avtz/N2H4.xyz | 15 + G09/Small_core/Molecules/avtz/NH.xyz | 5 + G09/Small_core/Molecules/avtz/NH2.xyz | 7 + G09/Small_core/Molecules/avtz/NH3.xyz | 9 + G09/Small_core/Molecules/avtz/NO.xyz | 5 + G09/Small_core/Molecules/avtz/Na2.xyz | 5 + G09/Small_core/Molecules/avtz/NaCl.xyz | 5 + G09/Small_core/Molecules/avtz/O2.xyz | 5 + G09/Small_core/Molecules/avtz/OH.xyz | 5 + G09/Small_core/Molecules/avtz/P2.xyz | 5 + G09/Small_core/Molecules/avtz/PH2.xyz | 8 + G09/Small_core/Molecules/avtz/PH3.xyz | 9 + G09/Small_core/Molecules/avtz/S2.xyz | 5 + G09/Small_core/Molecules/avtz/SO.xyz | 5 + G09/Small_core/Molecules/avtz/SO2.xyz | 7 + G09/Small_core/Molecules/avtz/Si2.xyz | 5 + G09/Small_core/Molecules/avtz/Si2H6.xyz | 13 + G09/Small_core/Molecules/avtz/SiH2_1A1.xyz | 8 + G09/Small_core/Molecules/avtz/SiH2_3B1.xyz | 8 + G09/Small_core/Molecules/avtz/SiH3.xyz | 9 + G09/Small_core/Molecules/avtz/SiH4.xyz | 8 + G09/Small_core/Molecules/avtz/SiO.xyz | 5 + .../Molecules/avtz/ccsdt_sc_avtz.template | 4 + G09/Small_core/Molecules/avtz/create_ezfio.sh | 8 + G09/Small_core/Molecules/avtz/create_input.sh | 17 + G09/Small_core/Molecules/avtz/run_g09.sh | 10 + G09/Small_core/Molecules/avtz/slurm-43353.out | 1 + 496 files changed, 360221 insertions(+) create mode 100644 G09/Small_core/Atoms/avdz/Be.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/Be.inp create mode 100644 G09/Small_core/Atoms/avdz/Be.out create mode 100644 G09/Small_core/Atoms/avdz/C.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/C.inp create mode 100644 G09/Small_core/Atoms/avdz/C.out create mode 100644 G09/Small_core/Atoms/avdz/Cl.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/Cl.inp create mode 100644 G09/Small_core/Atoms/avdz/Cl.out create mode 100644 G09/Small_core/Atoms/avdz/F.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/F.inp create mode 100644 G09/Small_core/Atoms/avdz/F.out create mode 100644 G09/Small_core/Atoms/avdz/H.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/H.inp create mode 100644 G09/Small_core/Atoms/avdz/H.out create mode 100644 G09/Small_core/Atoms/avdz/Li.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/Li.inp create mode 100644 G09/Small_core/Atoms/avdz/Li.out create mode 100644 G09/Small_core/Atoms/avdz/Mg.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/Mg.inp create mode 100644 G09/Small_core/Atoms/avdz/Mg.out create mode 100644 G09/Small_core/Atoms/avdz/N.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/N.inp create mode 100644 G09/Small_core/Atoms/avdz/N.out create mode 100644 G09/Small_core/Atoms/avdz/Na.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/Na.inp create mode 100644 G09/Small_core/Atoms/avdz/Na.out create mode 100644 G09/Small_core/Atoms/avdz/O.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/O.inp create mode 100644 G09/Small_core/Atoms/avdz/O.out create mode 100644 G09/Small_core/Atoms/avdz/P.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/P.inp create mode 100644 G09/Small_core/Atoms/avdz/P.out create mode 100644 G09/Small_core/Atoms/avdz/S.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/S.inp create mode 100644 G09/Small_core/Atoms/avdz/S.out create mode 100644 G09/Small_core/Atoms/avdz/Si.g09_zmat create mode 100644 G09/Small_core/Atoms/avdz/Si.inp create mode 100644 G09/Small_core/Atoms/avdz/Si.out create mode 100644 G09/Small_core/Atoms/avdz/ccsdt_sc_avdz.template create mode 100755 G09/Small_core/Atoms/avdz/create_ezfio.sh create mode 100755 G09/Small_core/Atoms/avdz/create_input.sh create mode 100644 G09/Small_core/Atoms/avdz/list_atoms create mode 100755 G09/Small_core/Atoms/avdz/run_g09.sh create mode 100644 G09/Small_core/Atoms/avdz/slurm-43348.out create mode 100644 G09/Small_core/Atoms/avqz/Be.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/Be.inp create mode 100644 G09/Small_core/Atoms/avqz/Be.out create mode 100644 G09/Small_core/Atoms/avqz/C.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/C.inp create mode 100644 G09/Small_core/Atoms/avqz/C.out create mode 100644 G09/Small_core/Atoms/avqz/Cl.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/Cl.inp create mode 100644 G09/Small_core/Atoms/avqz/Cl.out create mode 100644 G09/Small_core/Atoms/avqz/F.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/F.inp create mode 100644 G09/Small_core/Atoms/avqz/F.out create mode 100644 G09/Small_core/Atoms/avqz/H.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/H.inp create mode 100644 G09/Small_core/Atoms/avqz/H.out create mode 100644 G09/Small_core/Atoms/avqz/Li.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/Li.inp create mode 100644 G09/Small_core/Atoms/avqz/Li.out create mode 100644 G09/Small_core/Atoms/avqz/Mg.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/Mg.inp create mode 100644 G09/Small_core/Atoms/avqz/Mg.out create mode 100644 G09/Small_core/Atoms/avqz/N.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/N.inp create mode 100644 G09/Small_core/Atoms/avqz/N.out create mode 100644 G09/Small_core/Atoms/avqz/Na.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/Na.inp create mode 100644 G09/Small_core/Atoms/avqz/Na.out create mode 100644 G09/Small_core/Atoms/avqz/O.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/O.inp create mode 100644 G09/Small_core/Atoms/avqz/O.out create mode 100644 G09/Small_core/Atoms/avqz/P.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/P.inp create mode 100644 G09/Small_core/Atoms/avqz/P.out create mode 100644 G09/Small_core/Atoms/avqz/S.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/S.inp create mode 100644 G09/Small_core/Atoms/avqz/S.out create mode 100644 G09/Small_core/Atoms/avqz/Si.g09_zmat create mode 100644 G09/Small_core/Atoms/avqz/Si.inp create mode 100644 G09/Small_core/Atoms/avqz/Si.out create mode 100644 G09/Small_core/Atoms/avqz/ccsdt_sc_avqz.template create mode 100755 G09/Small_core/Atoms/avqz/create_ezfio.sh create mode 100755 G09/Small_core/Atoms/avqz/create_input.sh create mode 100644 G09/Small_core/Atoms/avqz/list_atoms create mode 100755 G09/Small_core/Atoms/avqz/run_g09.sh create mode 100644 G09/Small_core/Atoms/avqz/slurm-43351.out create mode 100644 G09/Small_core/Atoms/avtz/Be.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/Be.inp create mode 100644 G09/Small_core/Atoms/avtz/Be.out create mode 100644 G09/Small_core/Atoms/avtz/C.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/C.inp create mode 100644 G09/Small_core/Atoms/avtz/C.out create mode 100644 G09/Small_core/Atoms/avtz/Cl.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/Cl.inp create mode 100644 G09/Small_core/Atoms/avtz/Cl.out create mode 100644 G09/Small_core/Atoms/avtz/F.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/F.inp create mode 100644 G09/Small_core/Atoms/avtz/F.out create mode 100644 G09/Small_core/Atoms/avtz/H.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/H.inp create mode 100644 G09/Small_core/Atoms/avtz/H.out create mode 100644 G09/Small_core/Atoms/avtz/Li.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/Li.inp create mode 100644 G09/Small_core/Atoms/avtz/Li.out create mode 100644 G09/Small_core/Atoms/avtz/Mg.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/Mg.inp create mode 100644 G09/Small_core/Atoms/avtz/Mg.out create mode 100644 G09/Small_core/Atoms/avtz/N.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/N.inp create mode 100644 G09/Small_core/Atoms/avtz/N.out create mode 100644 G09/Small_core/Atoms/avtz/Na.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/Na.inp create mode 100644 G09/Small_core/Atoms/avtz/Na.out create mode 100644 G09/Small_core/Atoms/avtz/O.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/O.inp create mode 100644 G09/Small_core/Atoms/avtz/O.out create mode 100644 G09/Small_core/Atoms/avtz/P.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/P.inp create mode 100644 G09/Small_core/Atoms/avtz/P.out create mode 100644 G09/Small_core/Atoms/avtz/S.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/S.inp create mode 100644 G09/Small_core/Atoms/avtz/S.out create mode 100644 G09/Small_core/Atoms/avtz/Si.g09_zmat create mode 100644 G09/Small_core/Atoms/avtz/Si.inp create mode 100644 G09/Small_core/Atoms/avtz/Si.out create mode 100644 G09/Small_core/Atoms/avtz/ccsdt_sc_avtz.template create mode 100755 G09/Small_core/Atoms/avtz/create_ezfio.sh create mode 100755 G09/Small_core/Atoms/avtz/create_input.sh create mode 100644 G09/Small_core/Atoms/avtz/list_atoms create mode 100755 G09/Small_core/Atoms/avtz/run_g09.sh create mode 100644 G09/Small_core/Atoms/avtz/slurm-43350.out create mode 100644 G09/Small_core/Molecules/avdz/BeH.inp create mode 100644 G09/Small_core/Molecules/avdz/BeH.out create mode 100644 G09/Small_core/Molecules/avdz/BeH.xyz create mode 100644 G09/Small_core/Molecules/avdz/C2H2.inp create mode 100644 G09/Small_core/Molecules/avdz/C2H2.out create mode 100644 G09/Small_core/Molecules/avdz/C2H2.xyz create mode 100644 G09/Small_core/Molecules/avdz/C2H4.inp create mode 100644 G09/Small_core/Molecules/avdz/C2H4.out create mode 100644 G09/Small_core/Molecules/avdz/C2H4.xyz create mode 100644 G09/Small_core/Molecules/avdz/C2H6.inp create mode 100644 G09/Small_core/Molecules/avdz/C2H6.out create mode 100644 G09/Small_core/Molecules/avdz/C2H6.xyz create mode 100644 G09/Small_core/Molecules/avdz/CH.inp create mode 100644 G09/Small_core/Molecules/avdz/CH.out create mode 100644 G09/Small_core/Molecules/avdz/CH.xyz create mode 100644 G09/Small_core/Molecules/avdz/CH2_1A1.inp create mode 100644 G09/Small_core/Molecules/avdz/CH2_1A1.out create mode 100644 G09/Small_core/Molecules/avdz/CH2_1A1.xyz create mode 100644 G09/Small_core/Molecules/avdz/CH2_3B1.inp create mode 100644 G09/Small_core/Molecules/avdz/CH2_3B1.out create mode 100644 G09/Small_core/Molecules/avdz/CH2_3B1.xyz create mode 100644 G09/Small_core/Molecules/avdz/CH3.inp create mode 100644 G09/Small_core/Molecules/avdz/CH3.out create mode 100644 G09/Small_core/Molecules/avdz/CH3.xyz create mode 100644 G09/Small_core/Molecules/avdz/CH3Cl.inp create mode 100644 G09/Small_core/Molecules/avdz/CH3Cl.out create mode 100644 G09/Small_core/Molecules/avdz/CH3Cl.xyz create mode 100644 G09/Small_core/Molecules/avdz/CH3SH.inp create mode 100644 G09/Small_core/Molecules/avdz/CH3SH.out create mode 100644 G09/Small_core/Molecules/avdz/CH3SH.xyz create mode 100644 G09/Small_core/Molecules/avdz/CH4.inp create mode 100644 G09/Small_core/Molecules/avdz/CH4.out create mode 100644 G09/Small_core/Molecules/avdz/CH4.xyz create mode 100644 G09/Small_core/Molecules/avdz/CH4O.inp create mode 100644 G09/Small_core/Molecules/avdz/CH4O.out create mode 100644 G09/Small_core/Molecules/avdz/CH4O.xyz create mode 100644 G09/Small_core/Molecules/avdz/CN.inp create mode 100644 G09/Small_core/Molecules/avdz/CN.out create mode 100644 G09/Small_core/Molecules/avdz/CN.xyz create mode 100644 G09/Small_core/Molecules/avdz/CO.inp create mode 100644 G09/Small_core/Molecules/avdz/CO.out create mode 100644 G09/Small_core/Molecules/avdz/CO.xyz create mode 100644 G09/Small_core/Molecules/avdz/CO2.inp create mode 100644 G09/Small_core/Molecules/avdz/CO2.out create mode 100644 G09/Small_core/Molecules/avdz/CO2.xyz create mode 100644 G09/Small_core/Molecules/avdz/CS.inp create mode 100644 G09/Small_core/Molecules/avdz/CS.out create mode 100644 G09/Small_core/Molecules/avdz/CS.xyz create mode 100644 G09/Small_core/Molecules/avdz/Cl2.inp create mode 100644 G09/Small_core/Molecules/avdz/Cl2.out create mode 100644 G09/Small_core/Molecules/avdz/Cl2.xyz create mode 100644 G09/Small_core/Molecules/avdz/ClF.inp create mode 100644 G09/Small_core/Molecules/avdz/ClF.out create mode 100644 G09/Small_core/Molecules/avdz/ClF.xyz create mode 100644 G09/Small_core/Molecules/avdz/ClO.inp create mode 100644 G09/Small_core/Molecules/avdz/ClO.out create mode 100644 G09/Small_core/Molecules/avdz/ClO.xyz create mode 100644 G09/Small_core/Molecules/avdz/F2.inp create mode 100644 G09/Small_core/Molecules/avdz/F2.out create mode 100644 G09/Small_core/Molecules/avdz/F2.xyz create mode 100644 G09/Small_core/Molecules/avdz/H2CO.inp create mode 100644 G09/Small_core/Molecules/avdz/H2CO.out create mode 100644 G09/Small_core/Molecules/avdz/H2CO.xyz create mode 100644 G09/Small_core/Molecules/avdz/H2O.inp create mode 100644 G09/Small_core/Molecules/avdz/H2O.out create mode 100644 G09/Small_core/Molecules/avdz/H2O.xyz create mode 100644 G09/Small_core/Molecules/avdz/H2O2.inp create mode 100644 G09/Small_core/Molecules/avdz/H2O2.out create mode 100644 G09/Small_core/Molecules/avdz/H2O2.xyz create mode 100644 G09/Small_core/Molecules/avdz/H2S.inp create mode 100644 G09/Small_core/Molecules/avdz/H2S.out create mode 100644 G09/Small_core/Molecules/avdz/H2S.xyz create mode 100644 G09/Small_core/Molecules/avdz/H3COH.inp create mode 100644 G09/Small_core/Molecules/avdz/H3COH.out create mode 100644 G09/Small_core/Molecules/avdz/H3COH.xyz create mode 100644 G09/Small_core/Molecules/avdz/H3CSH.inp create mode 100644 G09/Small_core/Molecules/avdz/H3CSH.out create mode 100644 G09/Small_core/Molecules/avdz/H3CSH.xyz create mode 100644 G09/Small_core/Molecules/avdz/HCN.inp create mode 100644 G09/Small_core/Molecules/avdz/HCN.out create mode 100644 G09/Small_core/Molecules/avdz/HCN.xyz create mode 100644 G09/Small_core/Molecules/avdz/HCO.inp create mode 100644 G09/Small_core/Molecules/avdz/HCO.out create mode 100644 G09/Small_core/Molecules/avdz/HCO.xyz create mode 100644 G09/Small_core/Molecules/avdz/HCl.inp create mode 100644 G09/Small_core/Molecules/avdz/HCl.out create mode 100644 G09/Small_core/Molecules/avdz/HCl.xyz create mode 100644 G09/Small_core/Molecules/avdz/HF.inp create mode 100644 G09/Small_core/Molecules/avdz/HF.out create mode 100644 G09/Small_core/Molecules/avdz/HF.xyz create mode 100644 G09/Small_core/Molecules/avdz/HOCl.inp create mode 100644 G09/Small_core/Molecules/avdz/HOCl.out create mode 100644 G09/Small_core/Molecules/avdz/HOCl.xyz create mode 100644 G09/Small_core/Molecules/avdz/Li2.inp create mode 100644 G09/Small_core/Molecules/avdz/Li2.out create mode 100644 G09/Small_core/Molecules/avdz/Li2.xyz create mode 100644 G09/Small_core/Molecules/avdz/LiF.inp create mode 100644 G09/Small_core/Molecules/avdz/LiF.out create mode 100644 G09/Small_core/Molecules/avdz/LiF.xyz create mode 100644 G09/Small_core/Molecules/avdz/LiH.inp create mode 100644 G09/Small_core/Molecules/avdz/LiH.out create mode 100644 G09/Small_core/Molecules/avdz/LiH.xyz create mode 100644 G09/Small_core/Molecules/avdz/N2.inp create mode 100644 G09/Small_core/Molecules/avdz/N2.out create mode 100644 G09/Small_core/Molecules/avdz/N2.xyz create mode 100644 G09/Small_core/Molecules/avdz/N2H4.inp create mode 100644 G09/Small_core/Molecules/avdz/N2H4.out create mode 100644 G09/Small_core/Molecules/avdz/N2H4.xyz create mode 100644 G09/Small_core/Molecules/avdz/NH.inp create mode 100644 G09/Small_core/Molecules/avdz/NH.out create mode 100644 G09/Small_core/Molecules/avdz/NH.xyz create mode 100644 G09/Small_core/Molecules/avdz/NH2.inp create mode 100644 G09/Small_core/Molecules/avdz/NH2.out create mode 100644 G09/Small_core/Molecules/avdz/NH2.xyz create mode 100644 G09/Small_core/Molecules/avdz/NH3.inp create mode 100644 G09/Small_core/Molecules/avdz/NH3.out create mode 100644 G09/Small_core/Molecules/avdz/NH3.xyz create mode 100644 G09/Small_core/Molecules/avdz/NO.inp create mode 100644 G09/Small_core/Molecules/avdz/NO.out create mode 100644 G09/Small_core/Molecules/avdz/NO.xyz create mode 100644 G09/Small_core/Molecules/avdz/Na2.inp create mode 100644 G09/Small_core/Molecules/avdz/Na2.out create mode 100644 G09/Small_core/Molecules/avdz/Na2.xyz create mode 100644 G09/Small_core/Molecules/avdz/NaCl.inp create mode 100644 G09/Small_core/Molecules/avdz/NaCl.out create mode 100644 G09/Small_core/Molecules/avdz/NaCl.xyz create mode 100644 G09/Small_core/Molecules/avdz/O2.inp create mode 100644 G09/Small_core/Molecules/avdz/O2.out create mode 100644 G09/Small_core/Molecules/avdz/O2.xyz create mode 100644 G09/Small_core/Molecules/avdz/OH.inp create mode 100644 G09/Small_core/Molecules/avdz/OH.out create mode 100644 G09/Small_core/Molecules/avdz/OH.xyz create mode 100644 G09/Small_core/Molecules/avdz/P2.inp create mode 100644 G09/Small_core/Molecules/avdz/P2.out create mode 100644 G09/Small_core/Molecules/avdz/P2.xyz create mode 100644 G09/Small_core/Molecules/avdz/PH2.inp create mode 100644 G09/Small_core/Molecules/avdz/PH2.out create mode 100644 G09/Small_core/Molecules/avdz/PH2.xyz create mode 100644 G09/Small_core/Molecules/avdz/PH3.inp create mode 100644 G09/Small_core/Molecules/avdz/PH3.out create mode 100644 G09/Small_core/Molecules/avdz/PH3.xyz create mode 100644 G09/Small_core/Molecules/avdz/S2.inp create mode 100644 G09/Small_core/Molecules/avdz/S2.out create mode 100644 G09/Small_core/Molecules/avdz/S2.xyz create mode 100644 G09/Small_core/Molecules/avdz/SO.inp create mode 100644 G09/Small_core/Molecules/avdz/SO.out create mode 100644 G09/Small_core/Molecules/avdz/SO.xyz create mode 100644 G09/Small_core/Molecules/avdz/SO2.inp create mode 100644 G09/Small_core/Molecules/avdz/SO2.out create mode 100644 G09/Small_core/Molecules/avdz/SO2.xyz create mode 100644 G09/Small_core/Molecules/avdz/Si2.inp create mode 100644 G09/Small_core/Molecules/avdz/Si2.out create mode 100644 G09/Small_core/Molecules/avdz/Si2.xyz create mode 100644 G09/Small_core/Molecules/avdz/Si2H6.inp create mode 100644 G09/Small_core/Molecules/avdz/Si2H6.out create mode 100644 G09/Small_core/Molecules/avdz/Si2H6.xyz create mode 100644 G09/Small_core/Molecules/avdz/SiH2_1A1.inp create mode 100644 G09/Small_core/Molecules/avdz/SiH2_1A1.out create mode 100644 G09/Small_core/Molecules/avdz/SiH2_1A1.xyz create mode 100644 G09/Small_core/Molecules/avdz/SiH2_3B1.inp create mode 100644 G09/Small_core/Molecules/avdz/SiH2_3B1.out create mode 100644 G09/Small_core/Molecules/avdz/SiH2_3B1.xyz create mode 100644 G09/Small_core/Molecules/avdz/SiH3.inp create mode 100644 G09/Small_core/Molecules/avdz/SiH3.out create mode 100644 G09/Small_core/Molecules/avdz/SiH3.xyz create mode 100644 G09/Small_core/Molecules/avdz/SiH4.inp create mode 100644 G09/Small_core/Molecules/avdz/SiH4.out create mode 100644 G09/Small_core/Molecules/avdz/SiH4.xyz create mode 100644 G09/Small_core/Molecules/avdz/SiO.inp create mode 100644 G09/Small_core/Molecules/avdz/SiO.out create mode 100644 G09/Small_core/Molecules/avdz/SiO.xyz create mode 100644 G09/Small_core/Molecules/avdz/ccsdt_sc_avdz.template create mode 100755 G09/Small_core/Molecules/avdz/create_ezfio.sh create mode 100755 G09/Small_core/Molecules/avdz/create_input.sh create mode 100755 G09/Small_core/Molecules/avdz/run_g09.sh create mode 100644 G09/Small_core/Molecules/avdz/slurm-43352.out create mode 100644 G09/Small_core/Molecules/avqz/BeH.inp create mode 100644 G09/Small_core/Molecules/avqz/BeH.out create mode 100644 G09/Small_core/Molecules/avqz/BeH.xyz create mode 100644 G09/Small_core/Molecules/avqz/C2H2.inp create mode 100644 G09/Small_core/Molecules/avqz/C2H2.out create mode 100644 G09/Small_core/Molecules/avqz/C2H2.xyz create mode 100644 G09/Small_core/Molecules/avqz/C2H4.inp create mode 100644 G09/Small_core/Molecules/avqz/C2H4.out create mode 100644 G09/Small_core/Molecules/avqz/C2H4.xyz create mode 100644 G09/Small_core/Molecules/avqz/C2H6.inp create mode 100644 G09/Small_core/Molecules/avqz/C2H6.out create mode 100644 G09/Small_core/Molecules/avqz/C2H6.xyz create mode 100644 G09/Small_core/Molecules/avqz/CH.inp create mode 100644 G09/Small_core/Molecules/avqz/CH.xyz create mode 100644 G09/Small_core/Molecules/avqz/CH2_1A1.inp create mode 100644 G09/Small_core/Molecules/avqz/CH2_1A1.xyz create mode 100644 G09/Small_core/Molecules/avqz/CH2_3B1.inp create mode 100644 G09/Small_core/Molecules/avqz/CH2_3B1.xyz create mode 100644 G09/Small_core/Molecules/avqz/CH3.inp create mode 100644 G09/Small_core/Molecules/avqz/CH3.xyz create mode 100644 G09/Small_core/Molecules/avqz/CH3Cl.inp create mode 100644 G09/Small_core/Molecules/avqz/CH3Cl.xyz create mode 100644 G09/Small_core/Molecules/avqz/CH3SH.inp create mode 100644 G09/Small_core/Molecules/avqz/CH3SH.xyz create mode 100644 G09/Small_core/Molecules/avqz/CH4.inp create mode 100644 G09/Small_core/Molecules/avqz/CH4.xyz create mode 100644 G09/Small_core/Molecules/avqz/CH4O.inp create mode 100644 G09/Small_core/Molecules/avqz/CH4O.xyz create mode 100644 G09/Small_core/Molecules/avqz/CN.inp create mode 100644 G09/Small_core/Molecules/avqz/CN.xyz create mode 100644 G09/Small_core/Molecules/avqz/CO.inp create mode 100644 G09/Small_core/Molecules/avqz/CO.xyz create mode 100644 G09/Small_core/Molecules/avqz/CO2.inp create mode 100644 G09/Small_core/Molecules/avqz/CO2.xyz create mode 100644 G09/Small_core/Molecules/avqz/CS.inp create mode 100644 G09/Small_core/Molecules/avqz/CS.xyz create mode 100644 G09/Small_core/Molecules/avqz/Cl2.inp create mode 100644 G09/Small_core/Molecules/avqz/Cl2.xyz create mode 100644 G09/Small_core/Molecules/avqz/ClF.inp create mode 100644 G09/Small_core/Molecules/avqz/ClF.xyz create mode 100644 G09/Small_core/Molecules/avqz/ClO.inp create mode 100644 G09/Small_core/Molecules/avqz/ClO.xyz create mode 100644 G09/Small_core/Molecules/avqz/F2.inp create mode 100644 G09/Small_core/Molecules/avqz/F2.xyz create mode 100644 G09/Small_core/Molecules/avqz/H2CO.inp create mode 100644 G09/Small_core/Molecules/avqz/H2CO.xyz create mode 100644 G09/Small_core/Molecules/avqz/H2O.inp create mode 100644 G09/Small_core/Molecules/avqz/H2O.xyz create mode 100644 G09/Small_core/Molecules/avqz/H2O2.inp create mode 100644 G09/Small_core/Molecules/avqz/H2O2.xyz create mode 100644 G09/Small_core/Molecules/avqz/H2S.inp create mode 100644 G09/Small_core/Molecules/avqz/H2S.xyz create mode 100644 G09/Small_core/Molecules/avqz/H3COH.inp create mode 100644 G09/Small_core/Molecules/avqz/H3COH.xyz create mode 100644 G09/Small_core/Molecules/avqz/H3CSH.inp create mode 100644 G09/Small_core/Molecules/avqz/H3CSH.xyz create mode 100644 G09/Small_core/Molecules/avqz/HCN.inp create mode 100644 G09/Small_core/Molecules/avqz/HCN.xyz create mode 100644 G09/Small_core/Molecules/avqz/HCO.inp create mode 100644 G09/Small_core/Molecules/avqz/HCO.xyz create mode 100644 G09/Small_core/Molecules/avqz/HCl.inp create mode 100644 G09/Small_core/Molecules/avqz/HCl.xyz create mode 100644 G09/Small_core/Molecules/avqz/HF.inp create mode 100644 G09/Small_core/Molecules/avqz/HF.xyz create mode 100644 G09/Small_core/Molecules/avqz/HOCl.inp create mode 100644 G09/Small_core/Molecules/avqz/HOCl.xyz create mode 100644 G09/Small_core/Molecules/avqz/Li2.inp create mode 100644 G09/Small_core/Molecules/avqz/Li2.xyz create mode 100644 G09/Small_core/Molecules/avqz/LiF.inp create mode 100644 G09/Small_core/Molecules/avqz/LiF.xyz create mode 100644 G09/Small_core/Molecules/avqz/LiH.inp create mode 100644 G09/Small_core/Molecules/avqz/LiH.xyz create mode 100644 G09/Small_core/Molecules/avqz/N2.inp create mode 100644 G09/Small_core/Molecules/avqz/N2.xyz create mode 100644 G09/Small_core/Molecules/avqz/N2H4.inp create mode 100644 G09/Small_core/Molecules/avqz/N2H4.xyz create mode 100644 G09/Small_core/Molecules/avqz/NH.inp create mode 100644 G09/Small_core/Molecules/avqz/NH.xyz create mode 100644 G09/Small_core/Molecules/avqz/NH2.inp create mode 100644 G09/Small_core/Molecules/avqz/NH2.xyz create mode 100644 G09/Small_core/Molecules/avqz/NH3.inp create mode 100644 G09/Small_core/Molecules/avqz/NH3.xyz create mode 100644 G09/Small_core/Molecules/avqz/NO.inp create mode 100644 G09/Small_core/Molecules/avqz/NO.xyz create mode 100644 G09/Small_core/Molecules/avqz/Na2.inp create mode 100644 G09/Small_core/Molecules/avqz/Na2.xyz create mode 100644 G09/Small_core/Molecules/avqz/NaCl.inp create mode 100644 G09/Small_core/Molecules/avqz/NaCl.xyz create mode 100644 G09/Small_core/Molecules/avqz/O2.inp create mode 100644 G09/Small_core/Molecules/avqz/O2.xyz create mode 100644 G09/Small_core/Molecules/avqz/OH.inp create mode 100644 G09/Small_core/Molecules/avqz/OH.xyz create mode 100644 G09/Small_core/Molecules/avqz/P2.inp create mode 100644 G09/Small_core/Molecules/avqz/P2.xyz create mode 100644 G09/Small_core/Molecules/avqz/PH2.inp create mode 100644 G09/Small_core/Molecules/avqz/PH2.xyz create mode 100644 G09/Small_core/Molecules/avqz/PH3.inp create mode 100644 G09/Small_core/Molecules/avqz/PH3.xyz create mode 100644 G09/Small_core/Molecules/avqz/S2.inp create mode 100644 G09/Small_core/Molecules/avqz/S2.xyz create mode 100644 G09/Small_core/Molecules/avqz/SO.inp create mode 100644 G09/Small_core/Molecules/avqz/SO.xyz create mode 100644 G09/Small_core/Molecules/avqz/SO2.inp create mode 100644 G09/Small_core/Molecules/avqz/SO2.xyz create mode 100644 G09/Small_core/Molecules/avqz/Si2.inp create mode 100644 G09/Small_core/Molecules/avqz/Si2.xyz create mode 100644 G09/Small_core/Molecules/avqz/Si2H6.inp create mode 100644 G09/Small_core/Molecules/avqz/Si2H6.xyz create mode 100644 G09/Small_core/Molecules/avqz/SiH2_1A1.inp create mode 100644 G09/Small_core/Molecules/avqz/SiH2_1A1.xyz create mode 100644 G09/Small_core/Molecules/avqz/SiH2_3B1.inp create mode 100644 G09/Small_core/Molecules/avqz/SiH2_3B1.xyz create mode 100644 G09/Small_core/Molecules/avqz/SiH3.inp create mode 100644 G09/Small_core/Molecules/avqz/SiH3.xyz create mode 100644 G09/Small_core/Molecules/avqz/SiH4.inp create mode 100644 G09/Small_core/Molecules/avqz/SiH4.xyz create mode 100644 G09/Small_core/Molecules/avqz/SiO.inp create mode 100644 G09/Small_core/Molecules/avqz/SiO.xyz create mode 100644 G09/Small_core/Molecules/avqz/ccsdt_sc_avqz.template create mode 100755 G09/Small_core/Molecules/avqz/create_ezfio.sh create mode 100755 G09/Small_core/Molecules/avqz/create_input.sh create mode 100755 G09/Small_core/Molecules/avqz/run_g09.sh create mode 100644 G09/Small_core/Molecules/avqz/slurm-43354.out create mode 100644 G09/Small_core/Molecules/avtz/BeH.xyz create mode 100644 G09/Small_core/Molecules/avtz/C2H2.xyz create mode 100644 G09/Small_core/Molecules/avtz/C2H4.xyz create mode 100644 G09/Small_core/Molecules/avtz/C2H6.xyz create mode 100644 G09/Small_core/Molecules/avtz/CH.xyz create mode 100644 G09/Small_core/Molecules/avtz/CH2_1A1.xyz create mode 100644 G09/Small_core/Molecules/avtz/CH2_3B1.xyz create mode 100644 G09/Small_core/Molecules/avtz/CH3.xyz create mode 100644 G09/Small_core/Molecules/avtz/CH3Cl.xyz create mode 100644 G09/Small_core/Molecules/avtz/CH3SH.xyz create mode 100644 G09/Small_core/Molecules/avtz/CH4.xyz create mode 100644 G09/Small_core/Molecules/avtz/CH4O.xyz create mode 100644 G09/Small_core/Molecules/avtz/CN.xyz create mode 100644 G09/Small_core/Molecules/avtz/CO.xyz create mode 100644 G09/Small_core/Molecules/avtz/CO2.xyz create mode 100644 G09/Small_core/Molecules/avtz/CS.xyz create mode 100644 G09/Small_core/Molecules/avtz/Cl2.xyz create mode 100644 G09/Small_core/Molecules/avtz/ClF.xyz create mode 100644 G09/Small_core/Molecules/avtz/ClO.xyz create mode 100644 G09/Small_core/Molecules/avtz/F2.xyz create mode 100644 G09/Small_core/Molecules/avtz/H2CO.xyz create mode 100644 G09/Small_core/Molecules/avtz/H2O.xyz create mode 100644 G09/Small_core/Molecules/avtz/H2O2.xyz create mode 100644 G09/Small_core/Molecules/avtz/H2S.xyz create mode 100644 G09/Small_core/Molecules/avtz/H3COH.xyz create mode 100644 G09/Small_core/Molecules/avtz/H3CSH.xyz create mode 100644 G09/Small_core/Molecules/avtz/HCN.xyz create mode 100644 G09/Small_core/Molecules/avtz/HCO.xyz create mode 100644 G09/Small_core/Molecules/avtz/HCl.xyz create mode 100644 G09/Small_core/Molecules/avtz/HF.xyz create mode 100644 G09/Small_core/Molecules/avtz/HOCl.xyz create mode 100644 G09/Small_core/Molecules/avtz/Li2.xyz create mode 100644 G09/Small_core/Molecules/avtz/LiF.xyz create mode 100644 G09/Small_core/Molecules/avtz/LiH.xyz create mode 100644 G09/Small_core/Molecules/avtz/N2.xyz create mode 100644 G09/Small_core/Molecules/avtz/N2H4.xyz create mode 100644 G09/Small_core/Molecules/avtz/NH.xyz create mode 100644 G09/Small_core/Molecules/avtz/NH2.xyz create mode 100644 G09/Small_core/Molecules/avtz/NH3.xyz create mode 100644 G09/Small_core/Molecules/avtz/NO.xyz create mode 100644 G09/Small_core/Molecules/avtz/Na2.xyz create mode 100644 G09/Small_core/Molecules/avtz/NaCl.xyz create mode 100644 G09/Small_core/Molecules/avtz/O2.xyz create mode 100644 G09/Small_core/Molecules/avtz/OH.xyz create mode 100644 G09/Small_core/Molecules/avtz/P2.xyz create mode 100644 G09/Small_core/Molecules/avtz/PH2.xyz create mode 100644 G09/Small_core/Molecules/avtz/PH3.xyz create mode 100644 G09/Small_core/Molecules/avtz/S2.xyz create mode 100644 G09/Small_core/Molecules/avtz/SO.xyz create mode 100644 G09/Small_core/Molecules/avtz/SO2.xyz create mode 100644 G09/Small_core/Molecules/avtz/Si2.xyz create mode 100644 G09/Small_core/Molecules/avtz/Si2H6.xyz create mode 100644 G09/Small_core/Molecules/avtz/SiH2_1A1.xyz create mode 100644 G09/Small_core/Molecules/avtz/SiH2_3B1.xyz create mode 100644 G09/Small_core/Molecules/avtz/SiH3.xyz create mode 100644 G09/Small_core/Molecules/avtz/SiH4.xyz create mode 100644 G09/Small_core/Molecules/avtz/SiO.xyz create mode 100644 G09/Small_core/Molecules/avtz/ccsdt_sc_avtz.template create mode 100755 G09/Small_core/Molecules/avtz/create_ezfio.sh create mode 100755 G09/Small_core/Molecules/avtz/create_input.sh create mode 100755 G09/Small_core/Molecules/avtz/run_g09.sh create mode 100644 G09/Small_core/Molecules/avtz/slurm-43353.out diff --git a/G09/Small_core/Atoms/avdz/Be.g09_zmat b/G09/Small_core/Atoms/avdz/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Small_core/Atoms/avdz/Be.inp b/G09/Small_core/Atoms/avdz/Be.inp new file mode 100644 index 0000000..fcd626f --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Be.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Small_core/Atoms/avdz/Be.out b/G09/Small_core/Atoms/avdz/Be.out new file mode 100644 index 0000000..5196033 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Be.out @@ -0,0 +1,1014 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-33934.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33935. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:09:47 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Fri Apr 5 14:09:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:09:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 25 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+04 0.6808458737D-03 + 0.4412000000D+03 0.5242960077D-02 + 0.1005000000D+03 0.2663953212D-01 + 0.2843000000D+02 0.1001463950D+00 + 0.9169000000D+01 0.2701437812D+00 + 0.3196000000D+01 0.4529540905D+00 + 0.1159000000D+01 0.2973339273D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+04 0.5041655189D-05 + 0.1005000000D+03 0.1593778144D-03 + 0.2843000000D+02 -0.1778962862D-02 + 0.9169000000D+01 -0.7234511580D-02 + 0.3196000000D+01 -0.7688272080D-01 + 0.1159000000D+01 -0.1622588292D+00 + 0.1811000000D+00 0.1094969306D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5890000000D-01 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1829485000D-01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3619000000D+01 0.4556067900D-01 + 0.7110000000D+00 0.2650676513D+00 + 0.1951000000D+00 0.8035964108D+00 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.6018000000D-01 0.1000000000D+01 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1218579000D-01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2380000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.6418714000D-01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 23 basis functions, 43 primitive gaussians, 25 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:09:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 2.02D-01 NBF= 8 2 2 2 0 3 3 3 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3 + Leave Link 302 at Fri Apr 5 14:09:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:09:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5114957919222 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Apr 5 14:09:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=891095. + IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322 + LenX= 33519322 LenY= 33518256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5706960604779 + DIIS: error= 1.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5706960604779 IErMin= 1 ErrMin= 1.98D-02 + ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 3.24D-03 + IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.365 Goal= None Shift= 0.000 + GapD= 0.365 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.46D-03 MaxDP=2.46D-02 OVMax= 1.65D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5714867396672 Delta-E= -0.000790679189 Rises=F Damp=T + DIIS: error= 1.06D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5714867396672 IErMin= 2 ErrMin= 1.06D-02 + ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-04 BMatP= 3.24D-03 + IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.102D+01 0.202D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.51D-03 MaxDP=1.44D-02 DE=-7.91D-04 OVMax= 4.53D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5723777755725 Delta-E= -0.000891035905 Rises=F Damp=F + DIIS: error= 2.40D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5723777755725 IErMin= 3 ErrMin= 2.40D-04 + ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 9.23D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 + Coeff-Com: 0.513D+00-0.974D+00 0.146D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.512D+00-0.972D+00 0.146D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=1.27D-03 DE=-8.91D-04 OVMax= 1.85D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5723797812986 Delta-E= -0.000002005726 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5723797812986 IErMin= 4 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 3.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D+00 0.319D+00-0.496D+00 0.135D+01 + Coeff: -0.168D+00 0.319D+00-0.496D+00 0.135D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.63D-05 MaxDP=2.53D-04 DE=-2.01D-06 OVMax= 1.22D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5723797897005 Delta-E= -0.000000008402 Rises=F Damp=F + DIIS: error= 3.99D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5723797897005 IErMin= 5 ErrMin= 3.99D-07 + ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 1.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-02-0.893D-02 0.135D-01-0.624D-01 0.105D+01 + Coeff: 0.469D-02-0.893D-02 0.135D-01-0.624D-01 0.105D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=4.61D-07 MaxDP=6.67D-06 DE=-8.40D-09 OVMax= 4.00D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5723797897083 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 8.66D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5723797897083 IErMin= 6 ErrMin= 8.66D-09 + ErrMax= 8.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-16 BMatP= 1.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-04 0.308D-04-0.328D-04 0.537D-03-0.424D-02 0.100D+01 + Coeff: -0.159D-04 0.308D-04-0.328D-04 0.537D-03-0.424D-02 0.100D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=6.84D-09 MaxDP=8.65D-08 DE=-7.82D-12 OVMax= 6.91D-08 + + SCF Done: E(ROHF) = -14.5723797897 A.U. after 6 cycles + NFock= 6 Conv=0.68D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.456972745504D+01 PE=-3.362915485035D+01 EE= 4.487047605597D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:09:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 23 NOA= 2 NOB= 2 NVA= 21 NVB= 21 + Singles contribution to E2= -0.1279768307D-19 + Leave Link 801 at Fri Apr 5 14:09:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33379758 + LASXX= 1504 LTotXX= 1504 LenRXX= 1504 + LTotAB= 1941 MaxLAS= 14950 LenRXY= 14950 + NonZer= 16744 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737350 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33379758 + LASXX= 1504 LTotXX= 1504 LenRXX= 1504 + LTotAB= 1560 MaxLAS= 14950 LenRXY= 14950 + NonZer= 16744 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737350 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4368150511D-05 E2= -0.2397051723D-04 + alpha-beta T2 = 0.2757718339D-01 E2= -0.2647634062D-01 + beta-beta T2 = 0.4368150511D-05 E2= -0.2397051723D-04 + ANorm= 0.1013699127D+01 + E2 = -0.2652428166D-01 EUMP2 = -0.14598904071364D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572379790D+02 E(PMP2)= -0.14598904071D+02 + Leave Link 804 at Fri Apr 5 14:09:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.10701761D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.2677623D-03 conv= 1.00D-05. + RLE energy= -0.0258178427 + E3= -0.99759917D-02 EROMP3= -0.14608880063D+02 + E4(SDQ)= -0.44716524D-02 ROMP4(SDQ)= -0.14613351716D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.25798513E-01 E(Corr)= -14.598178303 + NORM(A)= 0.10129094D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.0152158D-02 conv= 1.00D-05. + RLE energy= -0.0262982271 + DE(Corr)= -0.35505151E-01 E(CORR)= -14.607884941 Delta=-9.71D-03 + NORM(A)= 0.10134651D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.8322860D-02 conv= 1.00D-05. + RLE energy= -0.0568256524 + DE(Corr)= -0.35727991E-01 E(CORR)= -14.608107780 Delta=-2.23D-04 + NORM(A)= 0.10855262D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.3054877D-02 conv= 1.00D-05. + RLE energy= -0.0397009562 + DE(Corr)= -0.50463369E-01 E(CORR)= -14.622843159 Delta=-1.47D-02 + NORM(A)= 0.10368227D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.3377543D-02 conv= 1.00D-05. + RLE energy= -0.0395255026 + DE(Corr)= -0.42472424E-01 E(CORR)= -14.614852213 Delta= 7.99D-03 + NORM(A)= 0.10365298D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.4032128D-02 conv= 1.00D-05. + RLE energy= -0.0454010856 + DE(Corr)= -0.42408437E-01 E(CORR)= -14.614788227 Delta= 6.40D-05 + NORM(A)= 0.10510035D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.5264212D-03 conv= 1.00D-05. + RLE energy= -0.0451584783 + DE(Corr)= -0.45242981E-01 E(CORR)= -14.617622770 Delta=-2.83D-03 + NORM(A)= 0.10503075D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.7064780D-04 conv= 1.00D-05. + RLE energy= -0.0450818251 + DE(Corr)= -0.45119895E-01 E(CORR)= -14.617499685 Delta= 1.23D-04 + NORM(A)= 0.10500903D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.3671956D-05 conv= 1.00D-05. + RLE energy= -0.0450809745 + DE(Corr)= -0.45081332E-01 E(CORR)= -14.617461122 Delta= 3.86D-05 + NORM(A)= 0.10500880D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.0233160D-06 conv= 1.00D-05. + RLE energy= -0.0450807406 + DE(Corr)= -0.45080854E-01 E(CORR)= -14.617460644 Delta= 4.77D-07 + NORM(A)= 0.10500874D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.3345765D-07 conv= 1.00D-05. + RLE energy= -0.0450807255 + DE(Corr)= -0.45080738E-01 E(CORR)= -14.617460528 Delta= 1.16D-07 + NORM(A)= 0.10500874D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0689572D-07 conv= 1.00D-05. + RLE energy= -0.0450807303 + DE(Corr)= -0.45080728E-01 E(CORR)= -14.617460518 Delta= 1.04D-08 + NORM(A)= 0.10500874D+01 + CI/CC converged in 12 iterations to DelEn= 1.04D-08 Conv= 1.00D-07 ErrA1= 1.07D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 7 7 -0.118611D+00 + ABAB 2 2 9 9 -0.118611D+00 + ABAB 2 2 8 8 -0.118611D+00 + Largest amplitude= 1.19D-01 + Time for triples= 1.93 seconds. + T4(CCSD)= -0.42717407D-04 + T5(CCSD)= 0.21062696D-05 + CCSD(T)= -0.14617501129D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:09:58 2019, MaxMem= 33554432 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) + (EG) (T2G) (T2G) (T2G) (EG) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73328 -0.30938 + Alpha virt. eigenvalues -- 0.02152 0.02152 0.02152 0.04799 0.07945 + Alpha virt. eigenvalues -- 0.07945 0.07945 0.20050 0.20050 0.20050 + Alpha virt. eigenvalues -- 0.20050 0.20050 0.37510 0.37510 0.37510 + Alpha virt. eigenvalues -- 0.39881 0.76438 0.76438 0.76438 0.76438 + Alpha virt. eigenvalues -- 0.76438 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -4.73328 -0.30938 0.02152 0.02152 0.02152 + 1 1 Be 1S 0.99875 -0.18360 0.00000 0.00000 0.00000 + 2 2S 0.01244 0.48888 0.00000 0.00000 0.00000 + 3 3S -0.00592 0.56579 0.00000 0.00000 0.00000 + 4 4S 0.00177 0.01458 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.15171 + 6 5PY 0.00000 0.00000 0.00000 0.15171 0.00000 + 7 5PZ 0.00000 0.00000 0.15171 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.12243 + 9 6PY 0.00000 0.00000 0.00000 0.12243 0.00000 + 10 6PZ 0.00000 0.00000 0.12243 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.89357 + 12 7PY 0.00000 0.00000 0.00000 0.89357 0.00000 + 13 7PZ 0.00000 0.00000 0.89357 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.04799 0.07945 0.07945 0.07945 0.20050 + 1 1 Be 1S 0.07497 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.00862 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.11958 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.59900 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.30215 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.30215 0.00000 + 7 5PZ 0.00000 0.30215 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.87271 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.87271 0.00000 + 10 6PZ 0.00000 0.87271 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.68471 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.68471 0.00000 + 13 7PZ 0.00000 -0.68471 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02057 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.05513 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.35938 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.96295 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V + Eigenvalues -- 0.20050 0.20050 0.20050 0.20050 0.37510 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 1.22493 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -1.13905 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.32569 + 14 8D 0 -0.05513 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.05884 0.00000 + 16 8D-1 0.00000 0.00000 -0.05884 0.00000 0.00000 + 17 8D+2 0.02057 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 -0.05884 0.00000 0.00000 0.00000 + 19 9D 0 0.96295 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 1.02782 0.00000 + 21 9D-1 0.00000 0.00000 1.02782 0.00000 0.00000 + 22 9D+2 -0.35938 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 1.02782 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V + Eigenvalues -- 0.37510 0.37510 0.39881 0.76438 0.76438 + 1 1 Be 1S 0.00000 0.00000 -0.03435 0.00000 0.00000 + 2 2S 0.00000 0.00000 -1.97287 0.00000 0.00000 + 3 3S 0.00000 0.00000 2.64776 0.00000 0.00000 + 4 4S 0.00000 0.00000 -1.01238 0.00000 0.00000 + 5 5PX 0.00000 1.22493 0.00000 0.00000 0.00000 + 6 5PY 1.22493 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -1.13905 0.00000 0.00000 0.00000 + 9 6PY -1.13905 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.32569 0.00000 0.00000 0.00000 + 12 7PY 0.32569 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 1.07623 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 1.14945 + 17 8D+2 0.00000 0.00000 0.00000 -0.40368 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.48497 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.51796 + 22 9D+2 0.00000 0.00000 0.00000 0.18190 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 0.76438 0.76438 0.76438 + 1 1 Be 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.40368 + 15 8D+1 0.00000 1.14945 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 1.07623 + 18 8D-2 1.14945 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.18190 + 20 9D+1 0.00000 -0.51796 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.48497 + 23 9D-2 -0.51796 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.03121 + 2 2S -0.07733 0.23916 + 3 3S -0.10979 0.27653 0.32016 + 4 4S -0.00091 0.00715 0.00824 0.00022 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.03121 + 2 2S -0.07733 0.23916 + 3 3S -0.10979 0.27653 0.32016 + 4 4S -0.00091 0.00715 0.00824 0.00022 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.06241 + 2 2S -0.02576 0.47832 + 3 3S -0.03648 0.45219 0.64032 + 4 4S -0.00013 0.00652 0.01293 0.00043 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 2.00004 1.00002 1.00002 0.00000 + 2 2S 0.91126 0.45563 0.45563 0.00000 + 3 3S 1.06895 0.53448 0.53448 0.00000 + 4 4S 0.01975 0.00987 0.00987 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.3715 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7884 YY= -7.7884 ZZ= -7.7884 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.4059 YYYY= -20.4059 ZZZZ= -20.4059 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.8020 XXZZ= -6.8020 YYZZ= -6.8020 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.362915479559D+01 KE= 1.456972745504D+01 + Symmetry AG KE= 1.456972745504D+01 + Symmetry B1G KE= 6.139714933122D-62 + Symmetry B2G KE= 6.713199578942D-62 + Symmetry B3G KE= 4.651321121903D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.733285 6.785270 + 2 (A1G)--O -0.309381 0.499593 + 3 (T1U)--V 0.021523 0.055285 + 4 (T1U)--V 0.021523 0.055285 + 5 (T1U)--V 0.021523 0.055285 + 6 (A1G)--V 0.047995 0.100004 + 7 (T1U)--V 0.079451 0.233526 + 8 (T1U)--V 0.079451 0.233526 + 9 (T1U)--V 0.079451 0.233526 + 10 (EG)--V 0.200499 0.219023 + 11 (EG)--V 0.200499 0.219023 + 12 (T2G)--V 0.200499 0.219023 + 13 (T2G)--V 0.200499 0.219023 + 14 (T2G)--V 0.200499 0.219023 + 15 (T1U)--V 0.375097 0.851315 + 16 (T1U)--V 0.375097 0.851315 + 17 (T1U)--V 0.375097 0.851315 + 18 (A1G)--V 0.398806 0.705237 + 19 (EG)--V 0.764377 0.952248 + 20 (T2G)--V 0.764377 0.952248 + 21 (T2G)--V 0.764377 0.952248 + 22 (T2G)--V 0.764377 0.952248 + 23 (EG)--V 0.764377 0.952248 + Total kinetic energy from orbitals= 1.456972745504D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:09:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Be1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + \\G2\\0,1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723798\MP2= + -14.5989041\MP3=-14.6088801\PUHF=-14.5723798\PMP2-0=-14.5989041\MP4SDQ + =-14.6133517\CCSD=-14.6174605\CCSD(T)=-14.6175011\RMSD=6.842e-09\PG=OH + [O(Be1)]\\@ + + + ONE OF THE BENEFITS OF A COLLEGE EDUCATION + IS TO SHOW THE BOY ITS LITTLE AVAIL + EMERSON IN 'CULTURE' + Job cpu time: 0 days 0 hours 0 minutes 5.5 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:09:59 2019. diff --git a/G09/Small_core/Atoms/avdz/C.g09_zmat b/G09/Small_core/Atoms/avdz/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Small_core/Atoms/avdz/C.inp b/G09/Small_core/Atoms/avdz/C.inp new file mode 100644 index 0000000..aa206f4 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/C.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Small_core/Atoms/avdz/C.out b/G09/Small_core/Atoms/avdz/C.out new file mode 100644 index 0000000..9637c93 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/C.out @@ -0,0 +1,1108 @@ + Entering Gaussian System, Link 0=g09 + Input=C.inp + Output=C.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-33936.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33937. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:09:59 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 12 + AtmWgt= 12.0000000 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 6.0000000 + Leave Link 101 at Fri Apr 5 14:09:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry C(3) + Framework group OH[O(C)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:09:59 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 25 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 23 basis functions, 43 primitive gaussians, 25 cartesian basis functions + 4 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:09:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 2.35D-01 NBF= 8 2 2 2 0 3 3 3 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3 + Leave Link 302 at Fri Apr 5 14:09:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:09:59 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.04D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -37.5276799152319 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) + (T2G) (EG) (EG) + Leave Link 401 at Fri Apr 5 14:10:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=891095. + IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322 + LenX= 33519322 LenY= 33518256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -37.6756470236699 + DIIS: error= 3.69D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -37.6756470236699 IErMin= 1 ErrMin= 3.69D-02 + ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-02 BMatP= 1.36D-02 + IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.139 Goal= None Shift= 0.000 + GapD= 0.139 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.50D-03 MaxDP=8.35D-02 OVMax= 1.24D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6771738459629 Delta-E= -0.001526822293 Rises=F Damp=T + DIIS: error= 1.79D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -37.6771738459629 IErMin= 2 ErrMin= 1.79D-02 + ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-03 BMatP= 1.36D-02 + IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 + Coeff-Com: -0.164D+00 0.116D+01 + Coeff-En: 0.408D+00 0.592D+00 + Coeff: -0.620D-01 0.106D+01 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.96D-03 MaxDP=7.15D-02 DE=-1.53D-03 OVMax= 1.51D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6755345383736 Delta-E= 0.001639307589 Rises=F Damp=F + DIIS: error= 1.80D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -37.6771738459629 IErMin= 2 ErrMin= 1.79D-02 + ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-03 BMatP= 3.22D-03 + IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01 + Coeff-Com: -0.383D+00 0.755D+00 0.628D+00 + Coeff-En: 0.000D+00 0.565D+00 0.435D+00 + Coeff: -0.314D+00 0.721D+00 0.593D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.85D-03 MaxDP=4.58D-02 DE= 1.64D-03 OVMax= 6.12D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6820521968376 Delta-E= -0.006517658464 Rises=F Damp=F + DIIS: error= 6.81D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -37.6820521968376 IErMin= 4 ErrMin= 6.81D-03 + ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 3.13D-03 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02 + Coeff-Com: -0.217D+00 0.440D+00 0.129D+00 0.648D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.202D+00 0.410D+00 0.120D+00 0.672D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.07D-03 MaxDP=1.28D-02 DE=-6.52D-03 OVMax= 1.71D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6828047595955 Delta-E= -0.000752562758 Rises=F Damp=F + DIIS: error= 3.80D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -37.6828047595955 IErMin= 5 ErrMin= 3.80D-03 + ErrMax= 3.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 4.11D-04 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.80D-02 + Coeff-Com: -0.892D-01 0.169D+00 0.253D+00-0.145D+01 0.212D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.859D-01 0.163D+00 0.243D+00-0.140D+01 0.208D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=6.95D-04 MaxDP=8.16D-03 DE=-7.53D-04 OVMax= 1.14D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6830668853796 Delta-E= -0.000262125784 Rises=F Damp=F + DIIS: error= 1.62D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -37.6830668853796 IErMin= 6 ErrMin= 1.62D-03 + ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 + Coeff-Com: -0.339D-01 0.655D-01 0.109D+00-0.828D+00 0.906D+00 0.781D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.333D-01 0.644D-01 0.108D+00-0.815D+00 0.891D+00 0.785D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.39D-04 MaxDP=4.07D-03 DE=-2.62D-04 OVMax= 5.46D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6831195883315 Delta-E= -0.000052702952 Rises=F Damp=F + DIIS: error= 6.48D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -37.6831195883315 IErMin= 7 ErrMin= 6.48D-04 + ErrMax= 6.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 2.34D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 + Coeff-Com: -0.247D-02 0.468D-02-0.711D-02 0.791D-01-0.515D-01-0.796D+00 + Coeff-Com: 0.177D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.245D-02 0.465D-02-0.706D-02 0.786D-01-0.512D-01-0.790D+00 + Coeff: 0.177D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.12D-04 MaxDP=2.56D-03 DE=-5.27D-05 OVMax= 3.41D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6831294944740 Delta-E= -0.000009906143 Rises=F Damp=F + DIIS: error= 3.83D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -37.6831294944740 IErMin= 8 ErrMin= 3.83D-05 + ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-03-0.454D-03 0.836D-02-0.829D-01 0.474D-01 0.609D+00 + Coeff-Com: -0.127D+01 0.169D+01 + Coeff: 0.307D-03-0.454D-03 0.836D-02-0.829D-01 0.474D-01 0.609D+00 + Coeff: -0.127D+01 0.169D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.28D-05 MaxDP=1.54D-04 DE=-9.91D-06 OVMax= 2.11D-04 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6831295269988 Delta-E= -0.000000032525 Rises=F Damp=F + DIIS: error= 1.55D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -37.6831295269988 IErMin= 9 ErrMin= 1.55D-06 + ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 1.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-04-0.796D-04-0.154D-03 0.252D-02 0.107D-02-0.231D-01 + Coeff-Com: 0.213D-01 0.140D+00 0.858D+00 + Coeff: 0.333D-04-0.796D-04-0.154D-03 0.252D-02 0.107D-02-0.231D-01 + Coeff: 0.213D-01 0.140D+00 0.858D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.90D-07 MaxDP=4.43D-06 DE=-3.25D-08 OVMax= 1.54D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6831295270335 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 6.66D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -37.6831295270335 IErMin=10 ErrMin= 6.66D-07 + ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 3.19D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.367D-05 0.752D-05 0.174D-04-0.152D-03-0.524D-04 0.106D-02 + Coeff-Com: 0.165D-03-0.518D-02-0.956D-01 0.110D+01 + Coeff: -0.367D-05 0.752D-05 0.174D-04-0.152D-03-0.524D-04 0.106D-02 + Coeff: 0.165D-03-0.518D-02-0.956D-01 0.110D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.42D-07 MaxDP=2.93D-06 DE=-3.47D-11 OVMax= 3.97D-06 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6831295270430 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 7.59D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -37.6831295270430 IErMin=11 ErrMin= 7.59D-08 + ErrMax= 7.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-14 BMatP= 3.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.351D-06-0.712D-06-0.251D-05 0.159D-04 0.220D-04-0.156D-03 + Coeff-Com: -0.262D-03 0.811D-03 0.203D-01-0.258D+00 0.124D+01 + Coeff: 0.351D-06-0.712D-06-0.251D-05 0.159D-04 0.220D-04-0.156D-03 + Coeff: -0.262D-03 0.811D-03 0.203D-01-0.258D+00 0.124D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.91D-08 MaxDP=3.53D-07 DE=-9.51D-12 OVMax= 4.69D-07 + + Cycle 12 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6831295270432 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.00D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -37.6831295270432 IErMin=12 ErrMin= 8.00D-09 + ErrMax= 8.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-16 BMatP= 5.12D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-09 0.261D-09 0.222D-08 0.125D-06-0.693D-06 0.175D-05 + Coeff-Com: 0.118D-04-0.347D-04-0.199D-03 0.610D-02 0.512D-01 0.943D+00 + Coeff: -0.103D-09 0.261D-09 0.222D-08 0.125D-06-0.693D-06 0.175D-05 + Coeff: 0.118D-04-0.347D-04-0.199D-03 0.610D-02 0.512D-01 0.943D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.88D-09 MaxDP=3.48D-08 DE=-1.42D-13 OVMax= 4.59D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -37.6831295270 A.U. after 12 cycles + NFock= 12 Conv=0.29D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.766774629400D+01 PE=-8.809122233301D+01 EE= 1.274034651197D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 14:10:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 4 NBE= 2 NFC= 0 NFV= 0 + NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21 + Singles contribution to E2= -0.3075384772D-02 + Leave Link 801 at Fri Apr 5 14:10:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33379820 + LASXX= 2713 LTotXX= 2713 LenRXX= 2713 + LTotAB= 3430 MaxLAS= 29900 LenRXY= 29900 + NonZer= 33488 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 753509 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33379820 + LASXX= 1504 LTotXX= 1504 LenRXX= 14950 + LTotAB= 1306 MaxLAS= 14950 LenRXY= 1306 + NonZer= 16744 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737152 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4030609118D-02 E2= -0.1025822501D-01 + alpha-beta T2 = 0.1979247230D-01 E2= -0.4595288405D-01 + beta-beta T2 = 0.2969859744D-05 E2= -0.3838555118D-04 + ANorm= 0.1012824656D+01 + E2 = -0.5932487939D-01 EUMP2 = -0.37742454406430D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.37683129527D+02 E(PMP2)= -0.37742454406D+02 + Leave Link 804 at Fri Apr 5 14:10:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.17423561D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.7119478D-03 conv= 1.00D-05. + RLE energy= -0.0581276728 + E3= -0.16216063D-01 EROMP3= -0.37758670469D+02 + E4(SDQ)= -0.43238634D-02 ROMP4(SDQ)= -0.37762994333D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.58101017E-01 E(Corr)= -37.741230545 + NORM(A)= 0.10122190D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0825056D-01 conv= 1.00D-05. + RLE energy= -0.0595609468 + DE(Corr)= -0.73959581E-01 E(CORR)= -37.757089108 Delta=-1.59D-02 + NORM(A)= 0.10128934D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0188822D-01 conv= 1.00D-05. + RLE energy= -0.0838217965 + DE(Corr)= -0.74385642E-01 E(CORR)= -37.757515169 Delta=-4.26D-04 + NORM(A)= 0.10293920D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2223520D-02 conv= 1.00D-05. + RLE energy= -0.0959109921 + DE(Corr)= -0.82202026E-01 E(CORR)= -37.765331553 Delta=-7.82D-03 + NORM(A)= 0.10412367D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.8095672D-02 conv= 1.00D-05. + RLE energy= -0.0857668434 + DE(Corr)= -0.86026592E-01 E(CORR)= -37.769156119 Delta=-3.82D-03 + NORM(A)= 0.10313852D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.9427964D-02 conv= 1.00D-05. + RLE energy= -0.0815763538 + DE(Corr)= -0.82914652E-01 E(CORR)= -37.766044179 Delta= 3.11D-03 + NORM(A)= 0.10277931D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.6436068D-04 conv= 1.00D-05. + RLE energy= -0.0816918848 + DE(Corr)= -0.81615665E-01 E(CORR)= -37.764745192 Delta= 1.30D-03 + NORM(A)= 0.10279153D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.6799544D-04 conv= 1.00D-05. + RLE energy= -0.0816437670 + DE(Corr)= -0.81659244E-01 E(CORR)= -37.764788771 Delta=-4.36D-05 + NORM(A)= 0.10278663D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.5585978D-05 conv= 1.00D-05. + RLE energy= -0.0816395773 + DE(Corr)= -0.81641166E-01 E(CORR)= -37.764770693 Delta= 1.81D-05 + NORM(A)= 0.10278619D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.3586604D-06 conv= 1.00D-05. + RLE energy= -0.0816395240 + DE(Corr)= -0.81639540E-01 E(CORR)= -37.764769067 Delta= 1.63D-06 + NORM(A)= 0.10278619D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2700883D-06 conv= 1.00D-05. + RLE energy= -0.0816395309 + DE(Corr)= -0.81639527E-01 E(CORR)= -37.764769054 Delta= 1.22D-08 + NORM(A)= 0.10278619D+01 + CI/CC converged in 11 iterations to DelEn= 1.22D-08 Conv= 1.00D-07 ErrA1= 1.27D-06 Conv= 1.00D-05 + Largest amplitude= 7.75D-02 + Time for triples= 4.75 seconds. + T4(CCSD)= -0.13382657D-02 + T5(CCSD)= -0.59650101D-05 + CCSD(T)= -0.37766113285D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:10:14 2019, MaxMem= 33554432 cpu: 7.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) + Virtual (?A) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) + (?B) (?A) (?A) (?A) (?B) (EG) (T2G) (T2G) (T2G) + (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.35210 -0.82218 -0.43293 -0.43293 + Alpha virt. eigenvalues -- 0.01201 0.10919 0.11534 0.11534 0.14610 + Alpha virt. eigenvalues -- 0.43739 0.43739 0.44080 0.44080 0.44211 + Alpha virt. eigenvalues -- 0.74777 0.74777 0.81428 0.96114 1.62119 + Alpha virt. eigenvalues -- 1.62119 1.63565 1.63565 1.64074 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O V + Eigenvalues -- -11.35210 -0.82218 -0.43293 -0.43293 0.01201 + 1 1 C 1S 0.99787 -0.21462 0.00000 0.00000 0.00000 + 2 2S 0.01420 0.50098 0.00000 0.00000 0.00000 + 3 3S -0.00538 0.56301 0.00000 0.00000 0.00000 + 4 4S 0.00150 0.01739 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38019 + 6 5PY 0.00000 0.00000 0.00000 0.66996 0.00000 + 7 5PZ 0.00000 0.00000 0.66996 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.34615 + 9 6PY 0.00000 0.00000 0.00000 0.45216 0.00000 + 10 6PZ 0.00000 0.00000 0.45216 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.55085 + 12 7PY 0.00000 0.00000 0.00000 0.03229 0.00000 + 13 7PZ 0.00000 0.00000 0.03229 0.00000 0.00000 + 14 8D 0 0.00022 0.00063 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00038 -0.00110 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00001 0.00232 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00002 -0.00401 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.10919 0.11534 0.11534 0.14610 0.43739 + 1 1 C 1S 0.07882 0.00000 0.00000 0.00000 -0.00189 + 2 2S -0.05732 0.00000 0.00000 0.00000 -0.02030 + 3 3S -0.99137 0.00000 0.00000 0.00000 0.04919 + 4 4S 1.52264 0.00000 0.00000 0.00000 -0.03467 + 5 5PX 0.00000 0.00000 0.00000 -0.34899 0.00000 + 6 5PY 0.00000 0.00000 -0.14429 0.00000 0.00000 + 7 5PZ 0.00000 -0.14429 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.72410 0.00000 + 9 6PY 0.00000 0.00000 -0.41641 0.00000 0.00000 + 10 6PZ 0.00000 -0.41641 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 1.05602 0.00000 + 12 7PY 0.00000 0.00000 1.17498 0.00000 0.00000 + 13 7PZ 0.00000 1.17498 0.00000 0.00000 0.00000 + 14 8D 0 0.00166 0.00000 0.00000 0.00000 0.02038 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00287 0.00000 0.00000 0.00000 -0.03530 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00822 0.00000 0.00000 0.00000 -0.50986 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.01424 0.00000 0.00000 0.00000 0.88310 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (T2G)--V V V + Eigenvalues -- 0.43739 0.44080 0.44080 0.44211 0.74777 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.00573 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.37194 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.52939 + 14 8D 0 0.00000 0.00000 0.00000 -0.02727 0.00000 + 15 8D+1 0.00000 -0.03843 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.03149 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.01575 0.00000 + 18 8D-2 -0.03843 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.87945 0.00000 + 20 9D+1 0.00000 1.01882 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 1.01550 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.50775 0.00000 + 23 9D-2 1.01882 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V (EG)--V (T2G)--V + Eigenvalues -- 0.74777 0.81428 0.96114 1.62119 1.62119 + 1 1 C 1S 0.00000 0.00000 0.01639 0.00026 0.00000 + 2 2S 0.00000 0.00000 -1.85178 0.00478 0.00000 + 3 3S 0.00000 0.00000 2.45459 -0.00726 0.00000 + 4 4S 0.00000 0.00000 -0.94451 0.00576 0.00000 + 5 5PX 0.00000 -1.10219 0.00000 0.00000 0.00000 + 6 5PY -1.00573 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 1.27119 0.00000 0.00000 0.00000 + 9 6PY 1.37194 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.49322 0.00000 0.00000 0.00000 + 12 7PY -0.52939 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.00160 -0.57854 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.15717 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00276 1.00206 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00718 0.27395 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.55003 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.01243 -0.47450 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 1.63565 1.63565 1.64074 + 1 1 C 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 1.00232 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 1.15738 0.00000 + 17 8D+2 0.00000 0.00000 0.57869 + 18 8D-2 1.15717 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.48162 + 20 9D+1 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.55613 0.00000 + 22 9D+2 0.00000 0.00000 -0.27806 + 23 9D-2 -0.55003 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04181 + 2 2S -0.09335 0.25118 + 3 3S -0.12620 0.28198 0.31701 + 4 4S -0.00223 0.00873 0.00978 0.00030 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00009 0.00032 0.00036 0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00015 -0.00056 -0.00062 -0.00002 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00051 0.00116 0.00130 0.00004 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00088 -0.00201 -0.00226 -0.00007 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.44885 + 7 5PZ 0.00000 0.44885 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.30293 0.00000 0.00000 0.20445 + 10 6PZ 0.00000 0.30293 0.00000 0.00000 0.20445 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.02163 0.00000 0.00000 0.01460 0.00000 + 13 7PZ 0.00000 0.02163 0.00000 0.00000 0.01460 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00104 + 13 7PZ 0.00000 0.00000 0.00104 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00001 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00002 + 23 9D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04181 + 2 2S -0.09335 0.25118 + 3 3S -0.12620 0.28198 0.31701 + 4 4S -0.00223 0.00873 0.00978 0.00030 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00009 0.00032 0.00036 0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00015 -0.00056 -0.00062 -0.00002 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00051 0.00116 0.00130 0.00004 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00088 -0.00201 -0.00226 -0.00007 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00001 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00002 + 23 9D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.08362 + 2 2S -0.03849 0.50236 + 3 3S -0.04533 0.45140 0.63402 + 4 4S -0.00033 0.00742 0.01500 0.00061 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.44885 + 7 5PZ 0.00000 0.44885 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.16078 0.00000 0.00000 0.20445 + 10 6PZ 0.00000 0.16078 0.00000 0.00000 0.20445 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00329 0.00000 0.00000 0.00876 0.00000 + 13 7PZ 0.00000 0.00329 0.00000 0.00000 0.00876 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00104 + 13 7PZ 0.00000 0.00000 0.00104 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00001 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00003 + 23 9D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99946 0.99973 0.99973 0.00000 + 2 2S 0.92269 0.46134 0.46134 0.00000 + 3 3S 1.05509 0.52754 0.52754 0.00000 + 4 4S 0.02270 0.01135 0.01135 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.61292 0.61292 0.00000 0.61292 + 7 5PZ 0.61292 0.61292 0.00000 0.61292 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.37399 0.37399 0.00000 0.37399 + 10 6PZ 0.37399 0.37399 0.00000 0.37399 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.01309 0.01309 0.00000 0.01309 + 13 7PZ 0.01309 0.01309 0.00000 0.01309 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00001 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00001 0.00001 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00004 0.00002 0.00002 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 C 6.000000 + Atomic-Atomic Spin Densities. + 1 + 1 C 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 13.8888 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8319 YY= -6.9245 ZZ= -6.9245 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3951 YY= -0.6975 ZZ= -0.6975 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.7422 YYYY= -9.0598 ZZZZ= -9.0598 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.3002 XXZZ= -2.3002 YYZZ= -3.0199 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.809122226536D+01 KE= 3.766774629400D+01 + Symmetry AG KE= 3.517687153827D+01 + Symmetry B1G KE= 2.217706827442D-37 + Symmetry B2G KE= 2.217706827442D-37 + Symmetry B3G KE= 5.965041569132D-54 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.245437377861D+00 + Symmetry B2U KE= 1.245437377861D+00 + Symmetry B3U KE= 4.669642227850D-33 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.352102 16.058182 + 2 (A1G)--O -0.822180 1.530254 + 3 O -0.432930 1.245437 + 4 O -0.432930 1.245437 + 5 V 0.012008 0.521323 + 6 V 0.109186 0.276550 + 7 V 0.115343 0.185440 + 8 V 0.115343 0.185440 + 9 V 0.146097 0.569467 + 10 V 0.437393 0.518209 + 11 (T2G)--V 0.437393 0.518689 + 12 (T2G)--V 0.440798 0.518689 + 13 (T2G)--V 0.440798 0.520188 + 14 V 0.442112 0.520188 + 15 V 0.747772 1.928835 + 16 V 0.747772 1.928835 + 17 V 0.814279 2.268922 + 18 V 0.961141 2.126641 + 19 (EG)--V 1.621193 2.205956 + 20 (T2G)--V 1.621193 2.205482 + 21 (T2G)--V 1.635653 2.205482 + 22 (T2G)--V 1.635653 2.203984 + 23 (EG)--V 1.640738 2.203984 + Total kinetic energy from orbitals= 4.015862104972D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.282952 0.641476 0.641476 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2830 -172.160 -61.431 -57.426 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.6415 86.080 30.715 28.713 0.0000 0.0000 1.0000 + Bcc 0.6415 86.080 30.715 28.713 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:10:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6831295\MP2=-37.7424544 + \MP3=-37.7586705\PUHF=-37.6831295\PMP2-0=-37.7424544\MP4SDQ=-37.762994 + 3\CCSD=-37.7647691\CCSD(T)=-37.7661133\RMSD=2.878e-09\PG=OH [O(C1)]\\@ + + + DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. + THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... + CHARLES SCHULZ 'PEANUTS' + Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:10:14 2019. diff --git a/G09/Small_core/Atoms/avdz/Cl.g09_zmat b/G09/Small_core/Atoms/avdz/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Small_core/Atoms/avdz/Cl.inp b/G09/Small_core/Atoms/avdz/Cl.inp new file mode 100644 index 0000000..09c28b8 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Cl.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Small_core/Atoms/avdz/Cl.out b/G09/Small_core/Atoms/avdz/Cl.out new file mode 100644 index 0000000..c024445 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Cl.out @@ -0,0 +1,1241 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl.inp + Output=Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-33946.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33947. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:10:14 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 35 + AtmWgt= 34.9688527 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -8.1650000 + NMagM= 0.8218740 + AtZNuc= 17.0000000 + Leave Link 101 at Fri Apr 5 14:10:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Cl(2) + Framework group OH[O(Cl)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:10:14 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 53 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1960000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 4 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 4 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:10:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T EigKep= 1.55D-01 NBF= 9 2 2 2 0 4 4 4 + NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 + Leave Link 302 at Fri Apr 5 14:10:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:10:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -458.954684744752 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) + (T2G) (EG) + Leave Link 401 at Fri Apr 5 14:10:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. + IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 + LenX= 33508436 LenY= 33507154 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -459.458095358191 + DIIS: error= 5.24D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -459.458095358191 IErMin= 1 ErrMin= 5.24D-02 + ErrMax= 5.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.98D-02 + IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.345 Goal= None Shift= 0.000 + GapD= 0.345 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.59D-03 MaxDP=5.70D-02 OVMax= 7.27D-03 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.462732617247 Delta-E= -0.004637259056 Rises=F Damp=T + DIIS: error= 2.56D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -459.462732617247 IErMin= 2 ErrMin= 2.56D-02 + ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-03 BMatP= 3.98D-02 + IDIUse=3 WtCom= 7.44D-01 WtEn= 2.56D-01 + Coeff-Com: -0.792D+00 0.179D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.589D+00 0.159D+01 + Gap= 0.318 Goal= None Shift= 0.000 + RMSDP=3.41D-03 MaxDP=5.66D-02 DE=-4.64D-03 OVMax= 1.74D-03 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.465263318699 Delta-E= -0.002530701452 Rises=F Damp=F + DIIS: error= 1.57D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -459.465263318699 IErMin= 3 ErrMin= 1.57D-02 + ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 9.38D-03 + IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 + Coeff-Com: -0.444D+00 0.893D+00 0.551D+00 + Coeff-En: 0.000D+00 0.117D+00 0.883D+00 + Coeff: -0.374D+00 0.771D+00 0.604D+00 + Gap= 0.330 Goal= None Shift= 0.000 + RMSDP=2.68D-03 MaxDP=5.01D-02 DE=-2.53D-03 OVMax= 4.35D-04 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.468305596383 Delta-E= -0.003042277684 Rises=F Damp=F + DIIS: error= 3.74D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -459.468305596383 IErMin= 4 ErrMin= 3.74D-03 + ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-05 BMatP= 1.64D-03 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 + Coeff-Com: -0.178D+00 0.359D+00 0.691D-01 0.750D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.172D+00 0.346D+00 0.665D-01 0.759D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=3.25D-04 MaxDP=5.58D-03 DE=-3.04D-03 OVMax= 2.25D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.468421944236 Delta-E= -0.000116347853 Rises=F Damp=F + DIIS: error= 2.16D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -459.468421944236 IErMin= 5 ErrMin= 2.16D-03 + ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 8.64D-05 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 + Coeff-Com: -0.423D-01 0.820D-01-0.843D-03-0.803D+00 0.176D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.414D-01 0.802D-01-0.825D-03-0.786D+00 0.175D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=3.23D-04 MaxDP=5.58D-03 DE=-1.16D-04 OVMax= 1.17D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.468474759186 Delta-E= -0.000052814950 Rises=F Damp=F + DIIS: error= 4.64D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -459.468474759186 IErMin= 6 ErrMin= 4.64D-04 + ErrMax= 4.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 2.82D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 + Coeff-Com: -0.310D-02 0.663D-02-0.123D-01-0.122D+00 0.111D+00 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.309D-02 0.660D-02-0.123D-01-0.122D+00 0.110D+00 0.102D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=8.68D-05 MaxDP=1.60D-03 DE=-5.28D-05 OVMax= 2.46D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.468477358864 Delta-E= -0.000002599678 Rises=F Damp=F + DIIS: error= 3.16D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -459.468477358864 IErMin= 7 ErrMin= 3.16D-05 + ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 1.28D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-03 0.270D-03 0.268D-02 0.391D-01-0.786D-01-0.112D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.123D-03 0.270D-03 0.268D-02 0.391D-01-0.786D-01-0.112D+00 + Coeff: 0.115D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=5.16D-06 MaxDP=8.80D-05 DE=-2.60D-06 OVMax= 9.64D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.468477370607 Delta-E= -0.000000011742 Rises=F Damp=F + DIIS: error= 3.64D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -459.468477370607 IErMin= 8 ErrMin= 3.64D-06 + ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 6.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.567D-04 0.918D-04 0.161D-03-0.248D-02 0.909D-02-0.329D-01 + Coeff-Com: -0.129D-01 0.104D+01 + Coeff: -0.567D-04 0.918D-04 0.161D-03-0.248D-02 0.909D-02-0.329D-01 + Coeff: -0.129D-01 0.104D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=6.80D-07 MaxDP=1.21D-05 DE=-1.17D-08 OVMax= 2.85D-07 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.468477370794 Delta-E= -0.000000000188 Rises=F Damp=F + DIIS: error= 6.64D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -459.468477370794 IErMin= 9 ErrMin= 6.64D-07 + ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 8.97D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-04 0.316D-04-0.503D-05 0.447D-04-0.402D-03 0.166D-02 + Coeff-Com: 0.216D-02-0.141D+00 0.114D+01 + Coeff: -0.153D-04 0.316D-04-0.503D-05 0.447D-04-0.402D-03 0.166D-02 + Coeff: 0.216D-02-0.141D+00 0.114D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=9.64D-08 MaxDP=1.77D-06 DE=-1.88D-10 OVMax= 4.46D-09 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.468477370800 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -459.468477370800 IErMin=10 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 2.64D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.875D-06 0.161D-05-0.755D-06-0.344D-04 0.964D-04-0.466D-03 + Coeff-Com: -0.529D-04 0.150D-01-0.157D+00 0.114D+01 + Coeff: -0.875D-06 0.161D-05-0.755D-06-0.344D-04 0.964D-04-0.466D-03 + Coeff: -0.529D-04 0.150D-01-0.157D+00 0.114D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=3.57D-08 MaxDP=6.66D-07 DE=-5.17D-12 OVMax= 6.69D-09 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.468477370800 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.13D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -459.468477370800 IErMin=11 ErrMin= 9.13D-09 + ErrMax= 9.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-16 BMatP= 2.12D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.849D-07 0.190D-06 0.967D-07 0.363D-05-0.126D-04 0.699D-04 + Coeff-Com: 0.501D-05-0.282D-02 0.308D-01-0.211D+00 0.118D+01 + Coeff: -0.849D-07 0.190D-06 0.967D-07 0.363D-05-0.126D-04 0.699D-04 + Coeff: 0.501D-05-0.282D-02 0.308D-01-0.211D+00 0.118D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=1.54D-09 MaxDP=2.88D-08 DE=-5.12D-13 OVMax= 2.77D-10 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -459.468477371 A.U. after 11 cycles + NFock= 11 Conv=0.15D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.594619761725D+02 PE=-1.094278339163D+03 EE= 1.753478856200D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:10:15 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.07D-06 + Largest core mixing into a valence orbital is 2.21D-06 + Largest valence mixing into a core orbital is 3.29D-06 + Largest core mixing into a valence orbital is 2.37D-06 + Range of M.O.s used for correlation: 2 27 + NBasis= 27 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 26 NOA= 8 NOB= 7 NVA= 18 NVB= 19 + Singles contribution to E2= -0.2947864177D-02 + Leave Link 801 at Fri Apr 5 14:10:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33364979 + LASXX= 6850 LTotXX= 6850 LenRXX= 6850 + LTotAB= 8748 MaxLAS= 90480 LenRXY= 90480 + NonZer= 99216 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 818226 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33364979 + LASXX= 6245 LTotXX= 6245 LenRXX= 79170 + LTotAB= 3767 MaxLAS= 79170 LenRXY= 3767 + NonZer= 86814 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 803833 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8210241152D-02 E2= -0.2145730079D-01 + alpha-beta T2 = 0.3546814659D-01 E2= -0.9559352047D-01 + beta-beta T2 = 0.4064876628D-02 E2= -0.1094877811D-01 + ANorm= 0.1024408923D+01 + E2 = -0.1309474635D+00 EUMP2 = -0.45959942483434D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.45946847737D+03 E(PMP2)= -0.45959942483D+03 + Leave Link 804 at Fri Apr 5 14:10:16 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.17755468D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0518599D-02 conv= 1.00D-05. + RLE energy= -0.1285803393 + E3= -0.15357231D-01 EROMP3= -0.45961478207D+03 + E4(SDQ)= -0.76325671D-03 ROMP4(SDQ)= -0.45961554532D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12853540 E(Corr)= -459.59701277 + NORM(A)= 0.10234168D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.4514064D-01 conv= 1.00D-05. + RLE energy= -0.1314357459 + DE(Corr)= -0.14362646 E(CORR)= -459.61210383 Delta=-1.51D-02 + NORM(A)= 0.10245263D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.2349134D-01 conv= 1.00D-05. + RLE energy= -0.1454828013 + DE(Corr)= -0.14409840 E(CORR)= -459.61257577 Delta=-4.72D-04 + NORM(A)= 0.10308691D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.5852436D-02 conv= 1.00D-05. + RLE energy= -0.1460306553 + DE(Corr)= -0.14667716 E(CORR)= -459.61515453 Delta=-2.58D-03 + NORM(A)= 0.10312364D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 8.4283798D-03 conv= 1.00D-05. + RLE energy= -0.1461953019 + DE(Corr)= -0.14684874 E(CORR)= -459.61532611 Delta=-1.72D-04 + NORM(A)= 0.10313416D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 6.8437425D-03 conv= 1.00D-05. + RLE energy= -0.1470382671 + DE(Corr)= -0.14688203 E(CORR)= -459.61535940 Delta=-3.33D-05 + NORM(A)= 0.10317838D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.3953881D-04 conv= 1.00D-05. + RLE energy= -0.1470350521 + DE(Corr)= -0.14703717 E(CORR)= -459.61551454 Delta=-1.55D-04 + NORM(A)= 0.10317814D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 6.1830409D-05 conv= 1.00D-05. + RLE energy= -0.1470364884 + DE(Corr)= -0.14703597 E(CORR)= -459.61551334 Delta= 1.20D-06 + NORM(A)= 0.10317822D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.3979944D-05 conv= 1.00D-05. + RLE energy= -0.1470363292 + DE(Corr)= -0.14703633 E(CORR)= -459.61551370 Delta=-3.57D-07 + NORM(A)= 0.10317821D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.5662012D-06 conv= 1.00D-05. + RLE energy= -0.1470363361 + DE(Corr)= -0.14703633 E(CORR)= -459.61551370 Delta=-5.65D-09 + NORM(A)= 0.10317821D+01 + CI/CC converged in 10 iterations to DelEn=-5.65D-09 Conv= 1.00D-07 ErrA1= 3.57D-06 Conv= 1.00D-05 + Largest amplitude= 4.23D-02 + Time for triples= 11.42 seconds. + T4(CCSD)= -0.25328937D-02 + T5(CCSD)= -0.94784083D-05 + CCSD(T)= -0.45961805608D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:10:44 2019, MaxMem= 33554432 cpu: 16.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) + (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.89123 -10.61433 -8.09990 -8.07443 -8.07443 + Alpha occ. eigenvalues -- -1.13359 -0.57089 -0.50702 -0.50702 + Alpha virt. eigenvalues -- 0.12514 0.13490 0.13565 0.13565 0.42061 + Alpha virt. eigenvalues -- 0.43077 0.43077 0.45952 0.45952 0.83924 + Alpha virt. eigenvalues -- 0.88085 0.88085 1.09524 1.31120 1.32390 + Alpha virt. eigenvalues -- 1.32390 1.36530 1.36530 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -104.89123 -10.61433 -8.09990 -8.07443 -8.07443 + 1 1 Cl 1S 1.00144 -0.27921 0.00000 0.00000 0.00000 + 2 2S -0.00498 1.03715 0.00000 0.00000 0.00000 + 3 3S 0.00088 0.03640 0.00000 0.00000 0.00000 + 4 4S -0.00066 -0.01470 0.00000 0.00000 0.00000 + 5 5S 0.00019 0.00397 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.99987 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.99883 + 8 6PZ 0.00000 0.00000 0.99987 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.00007 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00321 + 11 7PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00188 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00085 + 14 8PZ 0.00000 0.00000 0.00188 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.00060 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00013 + 17 9PZ 0.00000 0.00000 -0.00060 0.00000 0.00000 + 18 10D 0 0.00000 -0.00014 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00001 -0.00024 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00013 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00023 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O V + Eigenvalues -- -1.13359 -0.57089 -0.50702 -0.50702 0.12514 + 1 1 Cl 1S 0.08495 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.30231 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.52241 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.54603 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.01323 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 -0.26937 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.27846 0.06177 + 8 6PZ 0.00000 0.00000 -0.26937 0.00000 0.00000 + 9 7PX 0.00000 0.66252 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.68788 -0.13065 + 11 7PZ 0.00000 0.00000 0.66252 0.00000 0.00000 + 12 8PX 0.00000 0.46951 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.45541 -0.47318 + 14 8PZ 0.00000 0.00000 0.46951 0.00000 0.00000 + 15 9PX 0.00000 0.03042 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00806 1.21633 + 17 9PZ 0.00000 0.00000 0.03042 0.00000 0.00000 + 18 10D 0 0.00009 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00015 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00248 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00429 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V (T2G)--V + Eigenvalues -- 0.13490 0.13565 0.13565 0.42061 0.43077 + 1 1 Cl 1S 0.00000 0.00000 -0.02012 0.00123 0.00000 + 2 2S 0.00000 0.00000 0.14826 0.00933 0.00000 + 3 3S 0.00000 0.00000 -0.02306 0.02962 0.00000 + 4 4S 0.00000 0.00000 -1.15731 -0.06561 0.00000 + 5 5S 0.00000 0.00000 1.61960 0.04071 0.00000 + 6 6PX 0.00000 0.06780 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.06780 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 -0.14463 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.14463 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 -0.49104 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.49104 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 1.21789 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 1.21789 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00500 0.06837 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.13562 + 21 10D+2 0.00000 0.00000 0.00866 0.11842 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.01094 0.45625 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.91350 + 26 11D+2 0.00000 0.00000 -0.01894 0.79025 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V V (T2G)--V V V + Eigenvalues -- 0.43077 0.45952 0.45952 0.83924 0.88085 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.30354 + 7 6PY 0.00000 0.00000 0.00000 0.30003 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -1.27358 + 10 7PY 0.00000 0.00000 0.00000 -1.26158 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 1.58416 + 13 8PY 0.00000 0.00000 0.00000 1.59368 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.61526 + 16 9PY 0.00000 0.00000 0.00000 -0.61903 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.11488 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.13265 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 -0.06632 0.00000 0.00000 0.00000 + 22 10D-2 0.13562 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.79287 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.91553 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.45776 0.00000 0.00000 0.00000 + 27 11D-2 0.91350 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V (T2G)--V (T2G)--V + Eigenvalues -- 0.88085 1.09524 1.31120 1.32390 1.32390 + 1 1 Cl 1S 0.00000 -0.13176 0.00552 0.00000 0.00000 + 2 2S 0.00000 -0.38584 0.01432 0.00000 0.00000 + 3 3S 0.00000 -2.22469 0.09068 0.00000 0.00000 + 4 4S 0.00000 3.10768 -0.11453 0.00000 0.00000 + 5 5S 0.00000 -1.12972 0.03002 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.30354 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -1.27358 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 1.58416 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.61526 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.02603 0.61706 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 1.23538 0.00000 + 21 10D+2 0.00000 0.04508 1.06878 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 1.23538 + 23 11D 0 0.00000 -0.01041 -0.42159 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.84266 0.00000 + 26 11D+2 0.00000 -0.01803 -0.73022 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.84266 + 26 27 + V (T2G)--V + Eigenvalues -- 1.36530 1.36530 + 1 1 Cl 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4S 0.00000 0.00000 + 5 5S 0.00000 0.00000 + 6 6PX 0.00000 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 + 9 7PX 0.00000 0.00000 + 10 7PY 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 + 15 9PX 0.00000 0.00000 + 16 9PY 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 1.07015 0.00000 + 19 10D+1 0.00000 1.23571 + 20 10D-1 0.00000 0.00000 + 21 10D+2 -0.61785 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 -0.72786 0.00000 + 24 11D+1 0.00000 -0.84046 + 25 11D-1 0.00000 0.00000 + 26 11D+2 0.42023 0.00000 + 27 11D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08805 + 2 2S -0.32025 1.16709 + 3 3S 0.03509 -0.12018 0.27424 + 4 4S 0.04983 -0.18031 0.28472 0.29837 + 5 5S 0.00021 0.00012 0.00706 0.00717 0.00019 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00004 -0.00017 0.00004 0.00005 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00007 -0.00030 0.00007 0.00009 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00018 -0.00061 0.00130 0.00135 0.00003 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00030 -0.00106 0.00225 0.00234 0.00006 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.07230 + 7 6PY 0.00000 1.07520 + 8 6PZ 0.00000 0.00000 1.07230 + 9 7PX -0.17854 0.00000 0.00000 0.43893 + 10 7PY 0.00000 -0.18834 0.00000 0.00000 0.47319 + 11 7PZ 0.00000 0.00000 -0.17854 0.00000 0.00000 + 12 8PX -0.12460 0.00000 0.00000 0.31106 0.00000 + 13 8PY 0.00000 -0.12597 0.00000 0.00000 0.31327 + 14 8PZ 0.00000 0.00000 -0.12460 0.00000 0.00000 + 15 9PX -0.00879 0.00000 0.00000 0.02016 0.00000 + 16 9PY 0.00000 -0.00237 0.00000 0.00000 0.00554 + 17 9PZ 0.00000 0.00000 -0.00879 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.43893 + 12 8PX 0.00000 0.22044 + 13 8PY 0.00000 0.00000 0.20740 + 14 8PZ 0.31106 0.00000 0.00000 0.22044 + 15 9PX 0.00000 0.01428 0.00000 0.00000 0.00093 + 16 9PY 0.00000 0.00000 0.00367 0.00000 0.00000 + 17 9PZ 0.02016 0.00000 0.00000 0.01428 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00006 + 17 9PZ 0.00000 0.00093 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00002 + 27 11D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08805 + 2 2S -0.32025 1.16709 + 3 3S 0.03509 -0.12018 0.27424 + 4 4S 0.04983 -0.18031 0.28472 0.29837 + 5 5S 0.00021 0.00012 0.00706 0.00717 0.00019 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00004 -0.00017 0.00004 0.00005 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00007 -0.00030 0.00007 0.00009 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00018 -0.00061 0.00130 0.00135 0.00003 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00030 -0.00106 0.00225 0.00234 0.00006 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.07230 + 7 6PY 0.00000 0.99766 + 8 6PZ 0.00000 0.00000 1.07230 + 9 7PX -0.17854 0.00000 0.00000 0.43893 + 10 7PY 0.00000 0.00321 0.00000 0.00000 0.00001 + 11 7PZ 0.00000 0.00000 -0.17854 0.00000 0.00000 + 12 8PX -0.12460 0.00000 0.00000 0.31106 0.00000 + 13 8PY 0.00000 0.00085 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.12460 0.00000 0.00000 + 15 9PX -0.00879 0.00000 0.00000 0.02016 0.00000 + 16 9PY 0.00000 -0.00013 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.00879 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.43893 + 12 8PX 0.00000 0.22044 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.31106 0.00000 0.00000 0.22044 + 15 9PX 0.00000 0.01428 0.00000 0.00000 0.00093 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.02016 0.00000 0.00000 0.01428 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00093 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00002 + 27 11D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17610 + 2 2S -0.17694 2.33418 + 3 3S -0.00369 -0.03978 0.54848 + 4 4S 0.00462 -0.11092 0.48037 0.59673 + 5 5S 0.00001 0.00003 0.00705 0.01129 0.00038 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.14460 + 7 6PY 0.00000 2.07285 + 8 6PZ 0.00000 0.00000 2.14460 + 9 7PX -0.12148 0.00000 0.00000 0.87787 + 10 7PY 0.00000 -0.06298 0.00000 0.00000 0.47320 + 11 7PZ 0.00000 0.00000 -0.12148 0.00000 0.00000 + 12 8PX -0.02231 0.00000 0.00000 0.38533 0.00000 + 13 8PY 0.00000 -0.01120 0.00000 0.00000 0.19403 + 14 8PZ 0.00000 0.00000 -0.02231 0.00000 0.00000 + 15 9PX -0.00037 0.00000 0.00000 0.00814 0.00000 + 16 9PY 0.00000 -0.00005 0.00000 0.00000 0.00112 + 17 9PZ 0.00000 0.00000 -0.00037 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.87787 + 12 8PX 0.00000 0.44088 + 13 8PY 0.00000 0.00000 0.20740 + 14 8PZ 0.38533 0.00000 0.00000 0.44088 + 15 9PX 0.00000 0.01809 0.00000 0.00000 0.00185 + 16 9PY 0.00000 0.00000 0.00232 0.00000 0.00000 + 17 9PZ 0.00814 0.00000 0.00000 0.01809 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00006 + 17 9PZ 0.00000 0.00185 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00004 + 27 11D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00010 1.00005 1.00005 0.00000 + 2 2S 2.00658 1.00329 1.00329 0.00000 + 3 3S 0.99243 0.49621 0.49621 0.00000 + 4 4S 0.98208 0.49104 0.49104 0.00000 + 5 5S 0.01876 0.00938 0.00938 0.00000 + 6 6PX 2.00044 1.00022 1.00022 0.00000 + 7 6PY 1.99862 0.99980 0.99882 0.00097 + 8 6PZ 2.00044 1.00022 1.00022 0.00000 + 9 7PX 1.14986 0.57493 0.57493 0.00000 + 10 7PY 0.60538 0.60427 0.00110 0.60317 + 11 7PZ 1.14986 0.57493 0.57493 0.00000 + 12 8PX 0.82199 0.41099 0.41099 0.00000 + 13 8PY 0.39255 0.39247 0.00008 0.39240 + 14 8PZ 0.82199 0.41099 0.41099 0.00000 + 15 9PX 0.02771 0.01386 0.01386 0.00000 + 16 9PY 0.00346 0.00346 0.00000 0.00346 + 17 9PZ 0.02771 0.01386 0.01386 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00001 0.00001 0.00001 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00004 0.00002 0.00002 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Cl 17.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Cl 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 1.000000 + Electronic spatial extent (au): = 27.7529 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.2395 YY= -10.8497 ZZ= -13.2395 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7966 YY= 1.5932 ZZ= -0.7966 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.5609 YYYY= -10.7069 ZZZZ= -15.5609 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.3779 XXZZ= -5.1870 YYZZ= -4.3779 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.094278339258D+03 KE= 4.594619761725D+02 + Symmetry AG KE= 3.240735068680D+02 + Symmetry B1G KE= 2.037494846314D-37 + Symmetry B2G KE=-1.082844209237D-53 + Symmetry B3G KE= 2.037494846314D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 4.587168360356D+01 + Symmetry B2U KE= 4.364510209737D+01 + Symmetry B3U KE= 4.587168360356D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -104.891230 137.135552 + 2 (A1G)--O -10.614328 21.791289 + 3 (T1U)--O -8.099900 20.655150 + 4 (T1U)--O -8.074432 20.655150 + 5 (T1U)--O -8.074432 20.615932 + 6 (A1G)--O -1.133588 3.109912 + 7 O -0.570891 2.280692 + 8 O -0.507018 2.280692 + 9 O -0.507018 2.413238 + 10 V 0.125139 0.257682 + 11 V 0.134897 0.285134 + 12 V 0.135653 0.285134 + 13 V 0.135653 0.439914 + 14 V 0.420612 0.764078 + 15 (T2G)--V 0.430773 0.763231 + 16 (T2G)--V 0.430773 0.763231 + 17 V 0.459518 0.761093 + 18 (T2G)--V 0.459518 0.761093 + 19 V 0.839237 3.264742 + 20 V 0.880854 3.330618 + 21 V 0.880854 3.330618 + 22 V 1.095241 3.991864 + 23 V 1.311196 2.415433 + 24 (T2G)--V 1.323903 2.413582 + 25 (T2G)--V 1.323903 2.413582 + 26 V 1.365302 2.415720 + 27 (T2G)--V 1.365302 2.415720 + Total kinetic energy from orbitals= 4.618752137761D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.808608 5.617216 -2.808608 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.8086 -146.996 -52.452 -49.033 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -2.8086 -146.996 -52.452 -49.033 0.0000 0.0000 1.0000 + Bcc 5.6172 293.992 104.904 98.065 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:10:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4684774\MP2=-459.599 + 4248\MP3=-459.6147821\PUHF=-459.4684774\PMP2-0=-459.5994248\MP4SDQ=-45 + 9.6155453\CCSD=-459.6155137\CCSD(T)=-459.6180561\RMSD=1.540e-09\PG=OH + [O(Cl1)]\\@ + + + MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE + Job cpu time: 0 days 0 hours 0 minutes 17.9 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:10:45 2019. diff --git a/G09/Small_core/Atoms/avdz/F.g09_zmat b/G09/Small_core/Atoms/avdz/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Small_core/Atoms/avdz/F.inp b/G09/Small_core/Atoms/avdz/F.inp new file mode 100644 index 0000000..534b183 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/F.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Small_core/Atoms/avdz/F.out b/G09/Small_core/Atoms/avdz/F.out new file mode 100644 index 0000000..f8f971d --- /dev/null +++ b/G09/Small_core/Atoms/avdz/F.out @@ -0,0 +1,1041 @@ + Entering Gaussian System, Link 0=g09 + Input=F.inp + Output=F.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-33952.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33953. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:10:45 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Fri Apr 5 14:10:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:10:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 25 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9863000000D-01 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.8502000000D-01 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1640000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.4640000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 23 basis functions, 43 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:10:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 2.90D-01 NBF= 8 2 2 2 0 3 3 3 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3 + Leave Link 302 at Fri Apr 5 14:10:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:10:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -99.2368621300163 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) + (EG) (EG) + Leave Link 401 at Fri Apr 5 14:10:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=891095. + IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322 + LenX= 33519322 LenY= 33518256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3665864725840 + DIIS: error= 5.43D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3665864725840 IErMin= 1 ErrMin= 5.43D-02 + ErrMax= 5.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 2.96D-02 + IDIUse=3 WtCom= 4.57D-01 WtEn= 5.43D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.502 Goal= None Shift= 0.000 + GapD= 0.502 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.13D-03 MaxDP=7.20D-02 OVMax= 1.04D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3742025778936 Delta-E= -0.007616105310 Rises=F Damp=F + DIIS: error= 1.93D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.3742025778936 IErMin= 2 ErrMin= 1.93D-02 + ErrMax= 1.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-03 BMatP= 2.96D-02 + IDIUse=3 WtCom= 8.07D-01 WtEn= 1.93D-01 + Coeff-Com: 0.205D+00 0.795D+00 + Coeff-En: 0.155D+00 0.845D+00 + Coeff: 0.195D+00 0.805D+00 + Gap= 0.463 Goal= None Shift= 0.000 + RMSDP=2.84D-03 MaxDP=4.70D-02 DE=-7.62D-03 OVMax= 6.10D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3766653056820 Delta-E= -0.002462727788 Rises=F Damp=F + DIIS: error= 8.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.3766653056820 IErMin= 3 ErrMin= 8.18D-03 + ErrMax= 8.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-04 BMatP= 3.72D-03 + IDIUse=3 WtCom= 9.18D-01 WtEn= 8.18D-02 + Coeff-Com: -0.221D-01 0.225D+00 0.797D+00 + Coeff-En: 0.000D+00 0.152D+00 0.848D+00 + Coeff: -0.203D-01 0.219D+00 0.801D+00 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=9.59D-04 MaxDP=1.68D-02 DE=-2.46D-03 OVMax= 2.18D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3770614742885 Delta-E= -0.000396168606 Rises=F Damp=F + DIIS: error= 8.50D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.3770614742885 IErMin= 4 ErrMin= 8.50D-04 + ErrMax= 8.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-06 BMatP= 4.33D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.50D-03 + Coeff-Com: -0.781D-02 0.183D-01 0.165D+00 0.824D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.774D-02 0.182D-01 0.164D+00 0.825D+00 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=1.50D-04 MaxDP=2.57D-03 DE=-3.96D-04 OVMax= 2.92D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3770686888077 Delta-E= -0.000007214519 Rises=F Damp=F + DIIS: error= 8.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.3770686888077 IErMin= 5 ErrMin= 8.69D-05 + ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 7.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-02-0.159D-01-0.501D-01 0.179D-01 0.105D+01 + Coeff: 0.116D-02-0.159D-01-0.501D-01 0.179D-01 0.105D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=2.02D-05 MaxDP=2.60D-04 DE=-7.21D-06 OVMax= 3.31D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3770688395501 Delta-E= -0.000000150742 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.3770688395501 IErMin= 6 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.763D-04 0.149D-02 0.372D-02-0.126D-01-0.370D-01 0.104D+01 + Coeff: -0.763D-04 0.149D-02 0.372D-02-0.126D-01-0.370D-01 0.104D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=2.65D-05 DE=-1.51D-07 OVMax= 2.93D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3770688404608 Delta-E= -0.000000000911 Rises=F Damp=F + DIIS: error= 1.00D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.3770688404608 IErMin= 7 ErrMin= 1.00D-06 + ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 1.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.687D-05 0.227D-04 0.161D-03 0.224D-02-0.154D-01-0.206D+00 + Coeff-Com: 0.122D+01 + Coeff: -0.687D-05 0.227D-04 0.161D-03 0.224D-02-0.154D-01-0.206D+00 + Coeff: 0.122D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.42D-07 MaxDP=1.97D-06 DE=-9.11D-10 OVMax= 2.69D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3770688404700 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.21D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -99.3770688404700 IErMin= 8 ErrMin= 2.21D-08 + ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-15 BMatP= 6.49D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-06 0.286D-05-0.328D-05-0.272D-03 0.141D-02 0.239D-01 + Coeff-Com: -0.151D+00 0.113D+01 + Coeff: 0.433D-06 0.286D-05-0.328D-05-0.272D-03 0.141D-02 0.239D-01 + Coeff: -0.151D+00 0.113D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=3.04D-09 MaxDP=3.81D-08 DE=-9.24D-12 OVMax= 4.99D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.3770688405 A.U. after 8 cycles + NFock= 8 Conv=0.30D-08 -V/T= 2.0006 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.931783212313D+01 PE=-2.384473038164D+02 EE= 3.975240285284D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:10:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 23 NOA= 5 NOB= 4 NVA= 18 NVB= 19 + Singles contribution to E2= -0.3010988974D-02 + Leave Link 801 at Fri Apr 5 14:10:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33380211 + LASXX= 3250 LTotXX= 3250 LenRXX= 3250 + LTotAB= 4131 MaxLAS= 37375 LenRXY= 37375 + NonZer= 41860 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 761521 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33380211 + LASXX= 2713 LTotXX= 2713 LenRXX= 29900 + LTotAB= 2087 MaxLAS= 29900 LenRXY= 2087 + NonZer= 33488 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 752883 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5205998555D-02 E2= -0.2711747469D-01 + alpha-beta T2 = 0.2231360841D-01 E2= -0.1175986900D+00 + beta-beta T2 = 0.2583928783D-02 E2= -0.1311549719D-01 + ANorm= 0.1015348127D+01 + E2 = -0.1608426509D+00 EUMP2 = -0.99537911491354D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99377068840D+02 E(PMP2)= -0.99537911491D+02 + Leave Link 804 at Fri Apr 5 14:10:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.11295973D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.0773797D-03 conv= 1.00D-05. + RLE energy= -0.1594807982 + E3= -0.99184724D-02 EROMP3= -0.99547829964D+02 + E4(SDQ)= -0.15803484D-02 ROMP4(SDQ)= -0.99549410312D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15946859 E(Corr)= -99.536537430 + NORM(A)= 0.10150425D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.8788687D-02 conv= 1.00D-05. + RLE energy= -0.1607638052 + DE(Corr)= -0.16915449 E(CORR)= -99.546223326 Delta=-9.69D-03 + NORM(A)= 0.10152788D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.9973980D-02 conv= 1.00D-05. + RLE energy= -0.1631602354 + DE(Corr)= -0.16947915 E(CORR)= -99.546547989 Delta=-3.25D-04 + NORM(A)= 0.10158556D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.5352112D-02 conv= 1.00D-05. + RLE energy= -0.1899830076 + DE(Corr)= -0.17003731 E(CORR)= -99.547106148 Delta=-5.58D-04 + NORM(A)= 0.10280785D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2365385D-01 conv= 1.00D-05. + RLE energy= -0.1701375491 + DE(Corr)= -0.17704064 E(CORR)= -99.554109482 Delta=-7.00D-03 + NORM(A)= 0.10180447D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.7232973D-02 conv= 1.00D-05. + RLE energy= -0.1725059832 + DE(Corr)= -0.17186683 E(CORR)= -99.548935674 Delta= 5.17D-03 + NORM(A)= 0.10189847D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.8146018D-04 conv= 1.00D-05. + RLE energy= -0.1725061015 + DE(Corr)= -0.17250533 E(CORR)= -99.549574170 Delta=-6.38D-04 + NORM(A)= 0.10189878D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.7478267D-04 conv= 1.00D-05. + RLE energy= -0.1725044661 + DE(Corr)= -0.17250639 E(CORR)= -99.549575231 Delta=-1.06D-06 + NORM(A)= 0.10189848D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.1423954D-05 conv= 1.00D-05. + RLE energy= -0.1725052616 + DE(Corr)= -0.17250473 E(CORR)= -99.549573574 Delta= 1.66D-06 + NORM(A)= 0.10189853D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0837205D-05 conv= 1.00D-05. + RLE energy= -0.1725052744 + DE(Corr)= -0.17250522 E(CORR)= -99.549574064 Delta=-4.90D-07 + NORM(A)= 0.10189853D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.6555080D-06 conv= 1.00D-05. + RLE energy= -0.1725052766 + DE(Corr)= -0.17250525 E(CORR)= -99.549574093 Delta=-2.90D-08 + NORM(A)= 0.10189854D+01 + CI/CC converged in 11 iterations to DelEn=-2.90D-08 Conv= 1.00D-07 ErrA1= 2.66D-06 Conv= 1.00D-05 + Largest amplitude= 3.82D-02 + Time for triples= 9.53 seconds. + T4(CCSD)= -0.26445172D-02 + T5(CCSD)= 0.27373302D-03 + CCSD(T)= -0.99551944877D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:11:41 2019, MaxMem= 33554432 cpu: 14.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) + (?A) (?A) (?A) (T2G) (EG) (T2G) (T2G) (EG) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.42205 -1.67048 -0.83547 -0.72992 -0.72992 + Alpha virt. eigenvalues -- 0.22445 0.22790 0.23799 0.23799 1.27721 + Alpha virt. eigenvalues -- 1.28877 1.28877 1.32157 1.32157 1.53461 + Alpha virt. eigenvalues -- 1.60112 1.60112 2.19301 4.69592 4.71910 + Alpha virt. eigenvalues -- 4.71910 4.78973 4.78973 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -26.42205 -1.67048 -0.83547 -0.72992 -0.72992 + 1 1 F 1S 0.99721 -0.23403 0.00000 0.00000 0.00000 + 2 2S 0.01435 0.52086 0.00000 0.00000 0.00000 + 3 3S -0.00364 0.55119 0.00000 0.00000 0.00000 + 4 4S 0.00103 0.01784 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.68865 0.00000 + 6 5PY 0.00000 0.00000 0.68865 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.71464 + 8 6PX 0.00000 0.00000 0.00000 0.44136 0.00000 + 9 6PY 0.00000 0.00000 0.44136 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.42264 + 11 7PX 0.00000 0.00000 0.00000 0.04600 0.00000 + 12 7PY 0.00000 0.00000 0.04600 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.02140 + 14 8D 0 -0.00030 -0.00035 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00002 -0.00316 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V V V V (T2G)--V + Eigenvalues -- 0.22445 0.22790 0.23799 0.23799 1.27721 + 1 1 F 1S 0.07521 0.00000 0.00000 0.00000 -0.00002 + 2 2S -0.08192 0.00000 0.00000 0.00000 -0.02873 + 3 3S -0.81216 0.00000 0.00000 0.00000 0.04509 + 4 4S 1.39797 0.00000 0.00000 0.00000 -0.02114 + 5 5PX 0.00000 0.00000 -0.17338 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.17338 0.00000 + 7 5PZ 0.00000 -0.15136 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.33827 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.33827 0.00000 + 10 6PZ 0.00000 -0.32417 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 1.13046 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.13046 0.00000 + 13 7PZ 0.00000 1.13138 0.00000 0.00000 0.00000 + 14 8D 0 -0.00348 0.00000 0.00000 0.00000 -0.02226 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00687 0.00000 0.00000 0.00000 1.01120 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (T2G)--V (T2G)--V V + Eigenvalues -- 1.28877 1.28877 1.32157 1.32157 1.53461 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.91882 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.30556 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.50346 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.02233 0.00000 0.00000 0.00000 + 16 8D-1 -0.02233 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.02263 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.02263 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 1.01141 0.00000 0.00000 0.00000 + 21 9D-1 1.01141 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 1.01156 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 1.01156 0.00000 + 16 17 18 19 20 + V V (T2G)--V (EG)--V (T2G)--V + Eigenvalues -- 1.60112 1.60112 2.19301 4.69592 4.71910 + 1 1 F 1S 0.00000 0.00000 0.05503 0.00071 0.00000 + 2 2S 0.00000 0.00000 -1.75372 -0.01046 0.00000 + 3 3S 0.00000 0.00000 2.21945 0.01104 0.00000 + 4 4S 0.00000 0.00000 -0.79704 -0.00070 0.00000 + 5 5PX -0.93464 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.93464 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 1.29575 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 1.29575 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.50389 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.50389 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.00656 1.16982 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.16985 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.01432 -0.58842 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.58829 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + (T2G)--V (EG)--V (T2G)--V + Eigenvalues -- 4.71910 4.78973 4.78973 + 1 1 F 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 1.16985 0.00000 0.00000 + 17 8D+2 0.00000 1.16984 0.00000 + 18 8D-2 0.00000 0.00000 1.16984 + 19 9D 0 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 + 21 9D-1 -0.58829 0.00000 0.00000 + 22 9D+2 0.00000 -0.58803 0.00000 + 23 9D-2 0.00000 0.00000 -0.58803 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04920 + 2 2S -0.10758 0.27150 + 3 3S -0.13262 0.28704 0.30382 + 4 4S -0.00315 0.00931 0.00983 0.00032 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.47423 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30394 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03167 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00021 -0.00019 -0.00019 -0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00072 -0.00165 -0.00174 -0.00006 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.47423 + 7 5PZ 0.00000 0.51071 + 8 6PX 0.00000 0.00000 0.19480 + 9 6PY 0.30394 0.00000 0.00000 0.19480 + 10 6PZ 0.00000 0.30204 0.00000 0.00000 0.17863 + 11 7PX 0.00000 0.00000 0.02030 0.00000 0.00000 + 12 7PY 0.03167 0.00000 0.00000 0.02030 0.00000 + 13 7PZ 0.00000 0.01529 0.00000 0.00000 0.00904 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00212 + 12 7PY 0.00000 0.00212 + 13 7PZ 0.00000 0.00000 0.00046 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00001 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04920 + 2 2S -0.10758 0.27150 + 3 3S -0.13262 0.28704 0.30382 + 4 4S -0.00315 0.00931 0.00983 0.00032 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.47423 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30394 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03167 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00021 -0.00019 -0.00019 -0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00072 -0.00165 -0.00174 -0.00006 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.47423 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.19480 + 9 6PY 0.30394 0.00000 0.00000 0.19480 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.02030 0.00000 0.00000 + 12 7PY 0.03167 0.00000 0.00000 0.02030 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00212 + 12 7PY 0.00000 0.00212 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00001 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09840 + 2 2S -0.04979 0.54301 + 3 3S -0.04908 0.45325 0.60765 + 4 4S -0.00043 0.00704 0.01415 0.00064 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.94847 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29807 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00789 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.94847 + 7 5PZ 0.00000 0.51071 + 8 6PX 0.00000 0.00000 0.38960 + 9 6PY 0.29807 0.00000 0.00000 0.38960 + 10 6PZ 0.00000 0.14810 0.00000 0.00000 0.17863 + 11 7PX 0.00000 0.00000 0.02289 0.00000 0.00000 + 12 7PY 0.00789 0.00000 0.00000 0.02289 0.00000 + 13 7PZ 0.00000 0.00190 0.00000 0.00000 0.00510 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00423 + 12 7PY 0.00000 0.00423 + 13 7PZ 0.00000 0.00000 0.00046 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00002 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99911 0.99955 0.99955 0.00000 + 2 2S 0.95351 0.47676 0.47676 0.00000 + 3 3S 1.02597 0.51298 0.51298 0.00000 + 4 4S 0.02139 0.01069 0.01069 0.00000 + 5 5PX 1.25443 0.62722 0.62722 0.00000 + 6 5PY 1.25443 0.62722 0.62722 0.00000 + 7 5PZ 0.66071 0.66071 0.00000 0.66071 + 8 6PX 0.71056 0.35528 0.35528 0.00000 + 9 6PY 0.71056 0.35528 0.35528 0.00000 + 10 6PZ 0.33183 0.33183 0.00000 0.33183 + 11 7PX 0.03501 0.01750 0.01750 0.00000 + 12 7PY 0.03501 0.01750 0.01750 0.00000 + 13 7PZ 0.00746 0.00746 0.00000 0.00746 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00002 0.00001 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 10.3333 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.9480 YY= -4.9480 ZZ= -4.0026 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3151 YY= -0.3151 ZZ= 0.6303 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.1019 YYYY= -3.1019 ZZZZ= -2.0802 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.0340 XXZZ= -0.8637 YYZZ= -0.8637 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.384473038246D+02 KE= 9.931783212313D+01 + Symmetry AG KE= 8.270715990940D+01 + Symmetry B1G KE= 3.747881857599D-54 + Symmetry B2G KE= 2.292812116591D-37 + Symmetry B3G KE= 2.292812116591D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.468914639154D+00 + Symmetry B2U KE= 6.570878787291D+00 + Symmetry B3U KE= 6.570878787291D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.422046 37.261740 + 2 (A1G)--O -1.670482 4.091839 + 3 O -0.835474 3.285439 + 4 O -0.729925 3.285439 + 5 O -0.729925 3.468915 + 6 (A1G)--V 0.224449 0.608792 + 7 V 0.227898 0.402483 + 8 V 0.237989 0.455373 + 9 V 0.237989 0.455373 + 10 (T2G)--V 1.277212 1.605496 + 11 (T2G)--V 1.288773 1.604768 + 12 (T2G)--V 1.288773 1.604768 + 13 (T2G)--V 1.321565 1.604533 + 14 (T2G)--V 1.321565 1.604533 + 15 V 1.534606 4.446677 + 16 V 1.601119 4.577262 + 17 V 1.601119 4.577262 + 18 (T2G)--V 2.193009 5.503227 + 19 (EG)--V 4.695916 6.608063 + 20 (T2G)--V 4.719102 6.608234 + 21 (T2G)--V 4.719102 6.608234 + 22 (EG)--V 4.789730 6.608470 + 23 (T2G)--V 4.789730 6.608470 + Total kinetic energy from orbitals= 1.027867467623D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.999670 -2.999670 5.999341 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.9997 -1506.511 -537.561 -502.518 1.0000 0.0000 0.0000 + 1 F(19) Bbb -2.9997 -1506.511 -537.561 -502.518 0.0000 1.0000 0.0000 + Bcc 5.9993 3013.023 1075.121 1005.036 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:11:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\F1(2)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,2\F\\Version=ES64L-G09RevD.01\HF=-99.3770688\MP2=-99.5379115 + \MP3=-99.54783\PUHF=-99.3770688\PMP2-0=-99.5379115\MP4SDQ=-99.5494103\ + CCSD=-99.5495741\CCSD(T)=-99.5519449\RMSD=3.037e-09\PG=OH [O(F1)]\\@ + + + LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST + BE LIVED FORWARD. -- KIRKEGAARD + Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:11:42 2019. diff --git a/G09/Small_core/Atoms/avdz/H.g09_zmat b/G09/Small_core/Atoms/avdz/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Small_core/Atoms/avdz/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Small_core/Atoms/avdz/H.inp b/G09/Small_core/Atoms/avdz/H.inp new file mode 100644 index 0000000..fc27dd7 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/H.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Small_core/Atoms/avdz/H.out b/G09/Small_core/Atoms/avdz/H.out new file mode 100644 index 0000000..2fa6e01 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/H.out @@ -0,0 +1,566 @@ + Entering Gaussian System, Link 0=g09 + Input=H.inp + Output=H.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34020.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34021. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:11:42 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + H + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Fri Apr 5 14:11:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry H(2) + Framework group OH[O(H)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:11:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H1 Shell 4 P 1 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + There are 3 symmetry adapted cartesian basis functions of AG symmetry. + There are 0 symmetry adapted cartesian basis functions of B1G symmetry. + There are 0 symmetry adapted cartesian basis functions of B2G symmetry. + There are 0 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 3 symmetry adapted basis functions of AG symmetry. + There are 0 symmetry adapted basis functions of B1G symmetry. + There are 0 symmetry adapted basis functions of B2G symmetry. + There are 0 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 9 basis functions, 11 primitive gaussians, 9 cartesian basis functions + 1 alpha electrons 0 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:11:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 9 RedAO= T EigKep= 4.40D-01 NBF= 3 0 0 0 0 2 2 2 + NBsUse= 9 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 0 0 0 2 2 2 + Leave Link 302 at Fri Apr 5 14:11:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:11:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En=-0.462129495034042 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) + Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Apr 5 14:11:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=823812. + IVT= 20404 IEndB= 20404 NGot= 33554432 MDV= 33532586 + LenX= 33532586 LenY= 33531704 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 45 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.494594221034353 + DIIS: error= 2.22D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.494594221034353 IErMin= 1 ErrMin= 2.22D-02 + ErrMax= 2.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 2.41D-03 + IDIUse=3 WtCom= 7.78D-01 WtEn= 2.22D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.225 Goal= None Shift= 0.000 + GapD= 0.225 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.48D-02 MaxDP=7.89D-02 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E=-0.495424915573268 Delta-E= -0.000830694539 Rises=F Damp=T + DIIS: error= 1.18D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.495424915573268 IErMin= 2 ErrMin= 1.18D-02 + ErrMax= 1.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-04 BMatP= 2.41D-03 + IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 + Coeff-Com: 0.158D+00 0.842D+00 + Coeff-En: 0.401D+00 0.599D+00 + Coeff: 0.187D+00 0.813D+00 + Gap= 0.208 Goal= None Shift= 0.000 + RMSDP=9.84D-03 MaxDP=7.35D-02 DE=-8.31D-04 OVMax= 1.16D-01 + + Cycle 3 Pass 1 IDiag 1: + E=-0.497284779539580 Delta-E= -0.001859863966 Rises=F Damp=F + DIIS: error= 1.33D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.497284779539580 IErMin= 2 ErrMin= 1.18D-02 + ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-04 BMatP= 6.33D-04 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.204D+00 0.796D+00 + Coeff: 0.000D+00 0.204D+00 0.796D+00 + Gap= 0.214 Goal= None Shift= 0.000 + RMSDP=1.23D-02 MaxDP=7.11D-02 DE=-1.86D-03 OVMax= 9.44D-02 + + Cycle 4 Pass 1 IDiag 1: + E=-0.499097406647923 Delta-E= -0.001812627108 Rises=F Damp=F + DIIS: error= 4.76D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.499097406647923 IErMin= 4 ErrMin= 4.76D-03 + ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 6.33D-04 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 + Coeff-Com: -0.272D+00 0.256D+00 0.593D+00 0.424D+00 + Coeff-En: 0.000D+00 0.000D+00 0.200D+00 0.800D+00 + Coeff: -0.259D+00 0.244D+00 0.574D+00 0.442D+00 + Gap= 0.206 Goal= None Shift= 0.000 + RMSDP=5.62D-03 MaxDP=3.37D-02 DE=-1.81D-03 OVMax= 3.71D-02 + + Cycle 5 Pass 1 IDiag 1: + E=-0.499240496319395 Delta-E= -0.000143089671 Rises=F Damp=F + DIIS: error= 2.91D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499240496319395 IErMin= 5 ErrMin= 2.91D-03 + ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 1.12D-19 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.646D-03-0.316D+00-0.704D-01 0.139D+01 + Coeff-En: 0.000D+00 0.000D+00 0.365D+00 0.635D+00 + Coeff: 0.628D-03-0.307D+00-0.577D-01 0.136D+01 + Gap= 0.202 Goal= None Shift= 0.000 + RMSDP=2.04D-03 MaxDP=1.21D-02 DE=-1.43D-04 OVMax= 1.69D-02 + + Cycle 6 Pass 1 IDiag 1: + E=-0.499333559117194 Delta-E= -0.000093062798 Rises=F Damp=F + DIIS: error= 2.34D-04 at cycle 6 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499333559117194 IErMin= 5 ErrMin= 2.34D-04 + ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 3.56D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 1.80D-21 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.179D+00-0.464D-01 0.814D+00 0.412D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.179D+00-0.462D-01 0.812D+00 0.413D+00 + Gap= 0.203 Goal= None Shift= 0.000 + RMSDP=7.80D-05 MaxDP=4.55D-04 DE=-9.31D-05 OVMax= 5.79D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.499334053780148 Delta-E= -0.000000494663 Rises=F Damp=F + DIIS: error= 1.40D-04 at cycle 7 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499334053780148 IErMin= 5 ErrMin= 1.40D-04 + ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 2.91D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 2.19D-21 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.104D-02 0.841D-02-0.123D+01 0.222D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D-02 0.840D-02-0.123D+01 0.222D+01 + Gap= 0.203 Goal= None Shift= 0.000 + RMSDP=1.09D-04 MaxDP=6.41D-04 DE=-4.95D-07 OVMax= 8.31D-04 + + Cycle 8 Pass 1 IDiag 1: + E=-0.499334315437237 Delta-E= -0.000000261657 Rises=F Damp=F + DIIS: error= 4.01D-07 at cycle 8 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499334315437237 IErMin= 5 ErrMin= 4.01D-07 + ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 1.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 2.59D-23 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.286D-04 0.235D-02-0.473D-03 0.998D+00 + Coeff: 0.286D-04 0.235D-02-0.473D-03 0.998D+00 + Gap= 0.203 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=1.94D-06 DE=-2.62D-07 OVMax= 2.47D-06 + + Cycle 9 Pass 1 IDiag 1: + E=-0.499334315439585 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.75D-09 at cycle 9 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499334315439585 IErMin= 5 ErrMin= 1.75D-09 + ErrMax= 1.75D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-17 BMatP= 9.13D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 4.30D-29 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.661D-05 0.229D-04-0.254D-03 0.100D+01 + Coeff: -0.661D-05 0.229D-04-0.254D-03 0.100D+01 + Gap= 0.203 Goal= None Shift= 0.000 + RMSDP=1.34D-09 MaxDP=7.89D-09 DE=-2.35D-12 OVMax= 1.03D-08 + + SCF Done: E(ROHF) = -0.499334315440 A.U. after 9 cycles + NFock= 9 Conv=0.13D-08 -V/T= 2.0029 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.978841544996D-01 PE=-9.972184699392D-01 EE= 0.000000000000D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:11:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 9 + NBasis= 9 NAE= 1 NBE= 0 NFC= 0 NFV= 0 + NROrb= 9 NOA= 1 NOB= 0 NVA= 8 NVB= 9 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.1432136887D-23 + Leave Link 801 at Fri Apr 5 14:11:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33446542 + LASXX= 48 LTotXX= 48 LenRXX= 48 + LTotAB= 81 MaxLAS= 405 LenRXY= 405 + NonZer= 459 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 721349 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.1432136887D-23 EUMP2 = -0.49933431543958D+00 + Leave Link 804 at Fri Apr 5 14:11:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=803488. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 45 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140310154435136 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4329895 4325376 5177344 4194304 4128768 4194320 + End 4390912 4329444 6160384 4194320 4128783 4194352 + End1 4390912 4329444 6160384 4194320 4128783 4194352 + Wr Pntr 4329895 4325376 5177344 4194304 4128768 4194352 + Rd Pntr 4329916 4325376 5177344 4194320 4128783 4194352 + Length 61017 4068 983040 16 15 32 + + Number 16 25 30 110 201 203 + Base 4128783 3997696 4915200 4063232 4194304 4128768 + End 4128849 3997704 4915208 4063240 4194352 4129173 + End1 4128849 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128783 3997696 4915208 4063232 4194304 4128768 + Rd Pntr 4128849 3997704 4915208 4063232 4194304 4128768 + Length 66 8 8 8 48 405 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725014 983044 1048598 2621470 2818093 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4118 4 22 30 45 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2752692 2687111 3014665 2949255 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 180 135 9 135 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145746 3080210 3342417 3407953 3473453 3538989 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145746 3080192 3342336 3407872 3473408 3538944 + Length 18 18 81 81 45 45 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3735597 3211309 3801133 3866669 3932241 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801133 3866669 3932160 4456448 + Length 45 45 45 45 81 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587538 4653218 4718673 1376294 1245203 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587538 4653056 4718592 1376256 1245184 1900544 + Length 18 162 81 38 19 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604489 3670025 2162928 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 9 9 240 2 + + Number 571 577 579 580 581 582 + Base 4329850 2097152 1310720 1769472 1835008 2031616 + End 4329895 2097204 1310728 1769616 1835224 2031643 + End1 4329895 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4329850 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4329850 2097152 1310720 1769472 1835008 2031616 + Length 45 52 8 144 216 27 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4329444 1703936 1114112 + End 3276818 4522002 2293957 4329850 1704054 1114153 + End1 3342336 4587520 2359296 4329850 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4329444 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4329850 1703936 1114112 + Length 18 18 197 406 118 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2883665 4784146 2359355 1572870 4849666 4260002 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849666 4259840 + Length 81 18 59 6 2 162 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046280 + End1 5111808 + Wr Pntr 5046280 + Rd Pntr 5046280 + Length 8 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 66280 65536 65766 66190 66235 65784 + End 131072 65566 65784 66235 66280 66190 + End1 131072 65566 65784 66235 66280 66190 + Wr Pntr 66280 65536 65766 66190 66235 65784 + Rd Pntr 66280 65536 65766 66190 66235 65784 + Length 64792 30 18 45 45 406 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Small_core/Atoms/avdz/Li.g09_zmat b/G09/Small_core/Atoms/avdz/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Small_core/Atoms/avdz/Li.inp b/G09/Small_core/Atoms/avdz/Li.inp new file mode 100644 index 0000000..ed3cb17 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Li.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Small_core/Atoms/avdz/Li.out b/G09/Small_core/Atoms/avdz/Li.out new file mode 100644 index 0000000..0c4f2e1 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Li.out @@ -0,0 +1,1020 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34022.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34023. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:11:45 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Fri Apr 5 14:11:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:11:46 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 25 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.8634540000D-02 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.5627360000D-02 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1239000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.7236143000D-01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 23 basis functions, 42 primitive gaussians, 25 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:11:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 1.56D-01 NBF= 8 2 2 2 0 3 3 3 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3 + Leave Link 302 at Fri Apr 5 14:11:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:11:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38585292400504 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) + (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Apr 5 14:11:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=890683. + IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322 + LenX= 33519322 LenY= 33518256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.43130171150197 + DIIS: error= 9.92D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.43130171150197 IErMin= 1 ErrMin= 9.92D-03 + ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-04 BMatP= 7.36D-04 + IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.083 Goal= None Shift= 0.000 + GapD= 0.083 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.70D-03 MaxDP=3.51D-02 OVMax= 1.92D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43181537431269 Delta-E= -0.000513662811 Rises=F Damp=T + DIIS: error= 5.29D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43181537431269 IErMin= 2 ErrMin= 5.29D-03 + ErrMax= 5.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 7.36D-04 + IDIUse=3 WtCom= 9.47D-01 WtEn= 5.29D-02 + Coeff-Com: -0.110D+01 0.210D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.104D+01 0.204D+01 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=1.97D-03 MaxDP=2.91D-02 DE=-5.14D-04 OVMax= 2.66D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43234497542430 Delta-E= -0.000529601112 Rises=F Damp=F + DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43234497542430 IErMin= 3 ErrMin= 1.47D-03 + ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.08D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 + Coeff-Com: -0.602D+00 0.111D+01 0.495D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.593D+00 0.109D+01 0.503D+00 + Gap= 0.065 Goal= None Shift= 0.000 + RMSDP=1.03D-03 MaxDP=1.40D-02 DE=-5.30D-04 OVMax= 1.76D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43241373399447 Delta-E= -0.000068758570 Rises=F Damp=F + DIIS: error= 5.00D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43241373399447 IErMin= 4 ErrMin= 5.00D-04 + ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.04D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 + Coeff-Com: -0.433D+00 0.793D+00 0.173D+00 0.467D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.431D+00 0.789D+00 0.173D+00 0.469D+00 + Gap= 0.065 Goal= None Shift= 0.000 + RMSDP=1.94D-04 MaxDP=4.58D-03 DE=-6.88D-05 OVMax= 1.68D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43241777681040 Delta-E= -0.000004042816 Rises=F Damp=F + DIIS: error= 4.29D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43241777681040 IErMin= 5 ErrMin= 4.29D-04 + ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.95D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 + Coeff-Com: 0.875D-01-0.153D+00-0.374D+00-0.220D+01 0.364D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.871D-01-0.153D+00-0.373D+00-0.219D+01 0.363D+01 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=4.65D-04 MaxDP=1.11D-02 DE=-4.04D-06 OVMax= 8.60D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43242474949775 Delta-E= -0.000006972687 Rises=F Damp=F + DIIS: error= 9.24D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43242474949775 IErMin= 6 ErrMin= 9.24D-05 + ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 1.13D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.170D-03-0.329D-01-0.256D+00 0.568D+00 0.721D+00 + Coeff: 0.416D-03-0.170D-03-0.329D-01-0.256D+00 0.568D+00 0.721D+00 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=7.83D-05 MaxDP=1.83D-03 DE=-6.97D-06 OVMax= 1.51D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43242507234264 Delta-E= -0.000000322845 Rises=F Damp=F + DIIS: error= 4.64D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43242507234264 IErMin= 7 ErrMin= 4.64D-07 + ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-13 BMatP= 4.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.374D-03 0.659D-03 0.158D-02 0.911D-02-0.224D-01-0.389D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.374D-03 0.659D-03 0.158D-02 0.911D-02-0.224D-01-0.389D-01 + Coeff: 0.105D+01 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=6.72D-07 MaxDP=1.10D-05 DE=-3.23D-07 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43242507234508 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.72D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43242507234508 IErMin= 8 ErrMin= 3.72D-07 + ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 9.63D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-4.56D-26 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.475D-06 0.165D-04 0.122D-03-0.420D-03 0.345D-02-0.495D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.475D-06 0.165D-04 0.122D-03-0.420D-03 0.345D-02-0.495D-01 + Coeff: 0.105D+01 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=3.27D-07 MaxDP=7.81D-06 DE=-2.44D-12 OVMax= 6.13D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -7.43242507235048 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.49D-10 at cycle 9 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43242507235048 IErMin= 8 ErrMin= 2.49D-10 + ErrMax= 2.49D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-19 BMatP= 8.18D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 2.58D-29 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.244D-07-0.186D-06 0.439D-05-0.965D-04 0.208D-02-0.260D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.244D-07-0.186D-06 0.439D-05-0.965D-04 0.208D-02-0.260D-01 + Coeff: 0.102D+01 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=3.14D-10 MaxDP=7.44D-09 DE=-5.39D-12 OVMax= 2.23D-09 + + SCF Done: E(ROHF) = -7.43242507235 A.U. after 9 cycles + NFock= 9 Conv=0.31D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432261886774D+00 PE=-1.714545796158D+01 EE= 2.280771002458D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:11:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 23 NOA= 2 NOB= 1 NVA= 21 NVB= 22 + Singles contribution to E2= -0.5886839321D-06 + Leave Link 801 at Fri Apr 5 14:11:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33379957 + LASXX= 1504 LTotXX= 1504 LenRXX= 1504 + LTotAB= 1941 MaxLAS= 14950 LenRXY= 14950 + NonZer= 16744 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737350 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33379957 + LASXX= 778 LTotXX= 778 LenRXX= 778 + LTotAB= 804 MaxLAS= 7475 LenRXY= 7475 + NonZer= 8372 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729149 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3352678917D-05 E2= -0.9718710444D-05 + alpha-beta T2 = 0.5542153173D-04 E2= -0.1979385455D-03 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000029498D+01 + E2 = -0.2082459398D-03 EUMP2 = -0.74326333182903D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74324250724D+01 E(PMP2)= -0.74326333183D+01 + Leave Link 804 at Fri Apr 5 14:11:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.18017013D-04 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9289080D-07 conv= 1.00D-05. + RLE energy= -0.0002082357 + E3= -0.18006111D-04 EROMP3= -0.74326513244D+01 + E4(SDQ)= -0.58894192D-05 ROMP4(SDQ)= -0.74326572138D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20823568E-03 E(Corr)= -7.4326333080 + NORM(A)= 0.10000295D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.9470465D-03 conv= 1.00D-05. + RLE energy= -0.0002082388 + DE(Corr)= -0.22624065E-03 E(CORR)= -7.4326513130 Delta=-1.80D-05 + NORM(A)= 0.10000295D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.9467551D-03 conv= 1.00D-05. + RLE energy= -0.0002081594 + DE(Corr)= -0.22624166E-03 E(CORR)= -7.4326513140 Delta=-1.01D-09 + NORM(A)= 0.10000295D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.9528967D-03 conv= 1.00D-05. + RLE energy= -0.0002080309 + DE(Corr)= -0.22621922E-03 E(CORR)= -7.4326512916 Delta= 2.24D-08 + NORM(A)= 0.10000294D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.9628741D-03 conv= 1.00D-05. + RLE energy= -0.0002091113 + DE(Corr)= -0.22618269E-03 E(CORR)= -7.4326512550 Delta= 3.65D-08 + NORM(A)= 0.10000298D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.8791980D-03 conv= 1.00D-05. + RLE energy= -0.0002333643 + DE(Corr)= -0.22648894E-03 E(CORR)= -7.4326515613 Delta=-3.06D-07 + NORM(A)= 0.10000402D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.6158455D-07 conv= 1.00D-05. + RLE energy= -0.0002333639 + DE(Corr)= -0.23336396E-03 E(CORR)= -7.4326584363 Delta=-6.88D-06 + NORM(A)= 0.10000402D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.1227773D-08 conv= 1.00D-05. + RLE energy= -0.0002333639 + DE(Corr)= -0.23336386E-03 E(CORR)= -7.4326584362 Delta= 9.46D-11 + NORM(A)= 0.10000402D+01 + CI/CC converged in 8 iterations to DelEn= 9.46D-11 Conv= 1.00D-07 ErrA1= 6.12D-08 Conv= 1.00D-05 + Largest amplitude= 3.50D-03 + Time for triples= 1.25 seconds. + T4(CCSD)= -0.25991460D-06 + T5(CCSD)= -0.15169224D-08 + CCSD(T)= -0.74326586976D+01 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:12:11 2019, MaxMem= 33554432 cpu: 3.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) + (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (A1G) + (EG) (EG) (T2G) (T2G) (T2G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -2.48481 -0.19631 + Alpha virt. eigenvalues -- 0.00976 0.00976 0.00976 0.02288 0.03539 + Alpha virt. eigenvalues -- 0.03539 0.03539 0.17081 0.17081 0.17081 + Alpha virt. eigenvalues -- 0.18803 0.18803 0.18803 0.18803 0.18803 + Alpha virt. eigenvalues -- 0.19899 0.54449 0.54449 0.54449 0.54449 + Alpha virt. eigenvalues -- 0.54449 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -2.48481 -0.19631 0.00976 0.00976 0.00976 + 1 1 Li 1S 0.99940 -0.15616 0.00000 0.00000 0.00000 + 2 2S 0.00998 0.53332 0.00000 0.00000 0.00000 + 3 3S -0.00519 0.50988 0.00000 0.00000 0.00000 + 4 4S 0.00148 0.00738 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.09277 + 6 5PY 0.00000 0.00000 0.00000 0.09277 0.00000 + 7 5PZ 0.00000 0.00000 0.09277 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00546 + 9 6PY 0.00000 0.00000 0.00000 -0.00546 0.00000 + 10 6PZ 0.00000 0.00000 -0.00546 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.98349 + 12 7PY 0.00000 0.00000 0.00000 0.98349 0.00000 + 13 7PZ 0.00000 0.00000 0.98349 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- 0.02288 0.03539 0.03539 0.03539 0.17081 + 1 1 Li 1S 0.07178 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.06876 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.19693 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.62355 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.17872 0.00000 + 6 5PY 0.00000 0.00000 0.17872 0.00000 0.00000 + 7 5PZ 0.00000 0.17872 0.00000 0.00000 1.31561 + 8 6PX 0.00000 0.00000 0.00000 1.04307 0.00000 + 9 6PY 0.00000 0.00000 1.04307 0.00000 0.00000 + 10 6PZ 0.00000 1.04307 0.00000 0.00000 -1.16592 + 11 7PX 0.00000 0.00000 0.00000 -0.66165 0.00000 + 12 7PY 0.00000 0.00000 -0.66165 0.00000 0.00000 + 13 7PZ 0.00000 -0.66165 0.00000 0.00000 0.35273 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (EG)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.17081 0.17081 0.18803 0.18803 0.18803 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 1.31561 0.00000 0.00000 0.00000 + 6 5PY 1.31561 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -1.16592 0.00000 0.00000 0.00000 + 9 6PY -1.16592 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.35273 0.00000 0.00000 0.00000 + 12 7PY 0.35273 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.04056 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.53779 + 16 8D-1 0.00000 0.00000 0.00000 -0.53779 0.00000 + 17 8D+2 0.00000 0.00000 -0.53626 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.10876 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 1.44205 + 21 9D-1 0.00000 0.00000 0.00000 1.44205 0.00000 + 22 9D+2 0.00000 0.00000 1.43794 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (EG)--V (A1G)--V (EG)--V (EG)--V + Eigenvalues -- 0.18803 0.18803 0.19899 0.54449 0.54449 + 1 1 Li 1S 0.00000 0.00000 -0.10780 0.00000 0.00000 + 2 2S 0.00000 0.00000 -2.31125 0.00000 0.00000 + 3 3S 0.00000 0.00000 3.06334 0.00000 0.00000 + 4 4S 0.00000 0.00000 -1.06410 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.53626 0.00000 0.25665 2.04068 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.04056 0.00000 2.04068 -0.25665 + 18 8D-2 -0.53779 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 1.43794 0.00000 -0.19492 -1.54983 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.10876 0.00000 -1.54983 0.19492 + 23 9D-2 1.44205 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.54449 0.54449 0.54449 + 1 1 Li 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 2.05676 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 2.05676 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 2.05676 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 + 20 9D+1 -1.56204 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -1.56204 + 22 9D+2 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -1.56204 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.02318 + 2 2S -0.07331 0.28453 + 3 3S -0.08481 0.27188 0.26001 + 4 4S 0.00032 0.00395 0.00375 0.00006 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 0.99880 + 2 2S 0.00997 0.00010 + 3 3S -0.00518 -0.00005 0.00003 + 4 4S 0.00148 0.00001 -0.00001 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.02198 + 2 2S -0.00826 0.28463 + 3 3S -0.01422 0.23410 0.26003 + 4 4S 0.00012 0.00197 0.00293 0.00006 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99963 1.00025 0.99938 0.00087 + 2 2S 0.51245 0.51109 0.00136 0.50972 + 3 3S 0.48285 0.48369 -0.00084 0.48453 + 4 4S 0.00508 0.00498 0.00010 0.00487 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Li 3.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Li 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.6619 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3670 YY= -8.3670 ZZ= -8.3670 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.8321 YYYY= -42.8321 ZZZZ= -42.8321 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.2774 XXZZ= -14.2774 YYZZ= -14.2774 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714545796104D+01 KE= 7.432261886774D+00 + Symmetry AG KE= 7.432261886774D+00 + Symmetry B1G KE= 2.200864182388D-62 + Symmetry B2G KE= 2.477421888343D-62 + Symmetry B3G KE= 1.860241654456D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -2.484814 3.611841 + 2 (A1G)--O -0.196308 0.208580 + 3 (T1U)--V 0.009762 0.016371 + 4 (T1U)--V 0.009762 0.016371 + 5 (T1U)--V 0.009762 0.016371 + 6 (A1G)--V 0.022876 0.043284 + 7 (T1U)--V 0.035387 0.082878 + 8 (T1U)--V 0.035387 0.082878 + 9 (T1U)--V 0.035387 0.082878 + 10 (T1U)--V 0.170808 0.332616 + 11 (T1U)--V 0.170808 0.332616 + 12 (T1U)--V 0.170808 0.332616 + 13 (EG)--V 0.188026 0.214404 + 14 (T2G)--V 0.188026 0.214404 + 15 (T2G)--V 0.188026 0.214404 + 16 (T2G)--V 0.188026 0.214404 + 17 (EG)--V 0.188026 0.214404 + 18 (A1G)--V 0.198986 0.285293 + 19 (EG)--V 0.544491 0.639226 + 20 (EG)--V 0.544491 0.639226 + 21 (T2G)--V 0.544491 0.639226 + 22 (T2G)--V 0.544491 0.639226 + 23 (T2G)--V 0.544491 0.639226 + Total kinetic energy from orbitals= 7.640842049120D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.15878 275.83951 98.42639 92.01016 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:12:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Li1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324251\MP + 2=-7.4326333\MP3=-7.4326513\PUHF=-7.4324251\PMP2-0=-7.4326333\MP4SDQ=- + 7.4326572\CCSD=-7.4326584\CCSD(T)=-7.4326587\RMSD=3.143e-10\PG=OH [O(L + i1)]\\@ + + + HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, + HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. + -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 + Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:12:12 2019. diff --git a/G09/Small_core/Atoms/avdz/Mg.g09_zmat b/G09/Small_core/Atoms/avdz/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Small_core/Atoms/avdz/Mg.inp b/G09/Small_core/Atoms/avdz/Mg.inp new file mode 100644 index 0000000..a53d881 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Mg.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Small_core/Atoms/avdz/Mg.out b/G09/Small_core/Atoms/avdz/Mg.out new file mode 100644 index 0000000..0e0615b --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Mg.out @@ -0,0 +1,1170 @@ + Entering Gaussian System, Link 0=g09 + Input=Mg.inp + Output=Mg.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34047.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34048. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:12:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Mg + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 24 + AtmWgt= 23.9850450 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 12.0000000 + Leave Link 101 at Fri Apr 5 14:12:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Mg + Framework group OH[O(Mg)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:12:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 53 were deleted. + AO basis set (Overlap normalization): + Atom Mg1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4739000000D+05 0.3467662484D-03 + 0.7108000000D+04 0.2686481941D-02 + 0.1618000000D+04 0.1386681444D-01 + 0.4584000000D+03 0.5529708347D-01 + 0.1493000000D+03 0.1700642679D+00 + 0.5359000000D+02 0.3656786428D+00 + 0.2070000000D+02 0.4085680851D+00 + 0.8384000000D+01 0.1353775884D+00 + 0.8787000000D+00 -0.4414031002D-02 + Atom Mg1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1618000000D+04 -0.7145943024D-04 + 0.4584000000D+03 -0.3182948146D-03 + 0.1493000000D+03 -0.4831866309D-02 + 0.5359000000D+02 -0.2242972788D-01 + 0.2070000000D+02 -0.9547925500D-01 + 0.8384000000D+01 -0.7960240423D-04 + 0.2542000000D+01 0.5557678059D+00 + 0.8787000000D+00 0.5317480682D+00 + Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1618000000D+04 0.4294659368D-05 + 0.4584000000D+03 -0.1746899398D-04 + 0.5359000000D+02 -0.7553248838D-03 + 0.2070000000D+02 -0.3542605781D-03 + 0.8384000000D+01 -0.2005988054D-02 + 0.2542000000D+01 -0.1539999523D-01 + 0.8787000000D+00 -0.2464807316D+00 + 0.1077000000D+00 0.1099124417D+01 + Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3999000000D-01 0.1000000000D+01 + Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1444847000D-01 0.1000000000D+01 + Atom Mg1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.1799000000D+03 0.5390009359D-02 + 0.4214000000D+02 0.3930100083D-01 + 0.1313000000D+02 0.1577015549D+00 + 0.4628000000D+01 0.3590862890D+00 + 0.1670000000D+01 0.4581225267D+00 + 0.5857000000D+00 0.2159579201D+00 + Atom Mg1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.4214000000D+02 0.3016265325D-03 + 0.1313000000D+02 -0.1595528814D-02 + 0.4628000000D+01 0.1222971338D-02 + 0.1670000000D+01 -0.2696652489D-01 + 0.5857000000D+00 0.4379777154D-01 + 0.1311000000D+00 0.9818649817D+00 + Atom Mg1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.4112000000D-01 0.1000000000D+01 + Atom Mg1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.9019180000D-02 0.1000000000D+01 + Atom Mg1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1870000000D+00 0.1000000000D+01 + Atom Mg1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4164814000D-01 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 4 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 4 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:12:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T EigKep= 1.31D-01 NBF= 9 2 2 2 0 4 4 4 + NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 + Leave Link 302 at Fri Apr 5 14:12:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:12:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 9.02D-03 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -199.329646418801 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Apr 5 14:12:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. + IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 + LenX= 33508436 LenY= 33507154 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -199.602396772047 + DIIS: error= 1.78D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -199.602396772047 IErMin= 1 ErrMin= 1.78D-02 + ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-03 BMatP= 8.46D-03 + IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.298 Goal= None Shift= 0.000 + GapD= 0.298 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.25D-03 MaxDP=2.81D-02 OVMax= 1.03D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -199.605261760099 Delta-E= -0.002864988052 Rises=F Damp=T + DIIS: error= 9.00D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -199.605261760099 IErMin= 2 ErrMin= 9.00D-03 + ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 8.46D-03 + IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 + Coeff-Com: -0.107D+01 0.207D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.978D+00 0.198D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=1.90D-03 MaxDP=2.31D-02 DE=-2.86D-03 OVMax= 4.43D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -199.608332710093 Delta-E= -0.003070949994 Rises=F Damp=F + DIIS: error= 3.72D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -199.608332710093 IErMin= 3 ErrMin= 3.72D-04 + ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.28D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03 + Coeff-Com: 0.345D+00-0.679D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.344D+00-0.677D+00 0.133D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=2.30D-04 MaxDP=4.77D-03 DE=-3.07D-03 OVMax= 2.29D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -199.608338806151 Delta-E= -0.000006096058 Rises=F Damp=F + DIIS: error= 4.41D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -199.608338806151 IErMin= 4 ErrMin= 4.41D-05 + ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-09 BMatP= 1.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.351D-01 0.695D-01-0.208D+00 0.117D+01 + Coeff: -0.351D-01 0.695D-01-0.208D+00 0.117D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=2.80D-05 MaxDP=3.02D-04 DE=-6.10D-06 OVMax= 3.87D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -199.608338893059 Delta-E= -0.000000086909 Rises=F Damp=F + DIIS: error= 5.22D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -199.608338893059 IErMin= 5 ErrMin= 5.22D-06 + ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 9.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.779D-02-0.155D-01 0.538D-01-0.405D+00 0.136D+01 + Coeff: 0.779D-02-0.155D-01 0.538D-01-0.405D+00 0.136D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=8.90D-06 MaxDP=1.40D-04 DE=-8.69D-08 OVMax= 7.27D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -199.608338895341 Delta-E= -0.000000002281 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -199.608338895341 IErMin= 6 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 2.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.574D-03 0.115D-02-0.396D-02 0.333D-01-0.156D+00 0.113D+01 + Coeff: -0.574D-03 0.115D-02-0.396D-02 0.333D-01-0.156D+00 0.113D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=4.89D-07 MaxDP=8.55D-06 DE=-2.28D-09 OVMax= 2.84D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -199.608338895345 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.20D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -199.608338895345 IErMin= 7 ErrMin= 2.20D-09 + ErrMax= 2.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-16 BMatP= 6.93D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-04-0.832D-04 0.271D-03-0.228D-02 0.112D-01-0.868D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.416D-04-0.832D-04 0.271D-03-0.228D-02 0.112D-01-0.868D-01 + Coeff: 0.108D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=8.27D-10 MaxDP=1.53D-08 DE=-4.32D-12 OVMax= 8.28D-09 + + SCF Done: E(ROHF) = -199.608338895 A.U. after 7 cycles + NFock= 7 Conv=0.83D-09 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.995937926291D+02 PE=-4.790132435105D+02 EE= 7.981111198597D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:12:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 9.02D-03 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.41D-05 + Largest core mixing into a valence orbital is 1.29D-05 + Largest valence mixing into a core orbital is 1.41D-05 + Largest core mixing into a valence orbital is 1.29D-05 + Range of M.O.s used for correlation: 2 27 + NBasis= 27 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.1931019871D-17 + Leave Link 801 at Fri Apr 5 14:12:15 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33364634 + LASXX= 4852 LTotXX= 4852 LenRXX= 4852 + LTotAB= 5949 MaxLAS= 56550 LenRXY= 56550 + NonZer= 62010 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 782298 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33364634 + LASXX= 4852 LTotXX= 4852 LenRXX= 56550 + LTotAB= 3849 MaxLAS= 56550 LenRXY= 3849 + NonZer= 62010 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 781295 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1464103483D-03 E2= -0.6063553171D-03 + alpha-beta T2 = 0.2726331973D-01 E2= -0.2413673474D-01 + beta-beta T2 = 0.1464103483D-03 E2= -0.6063553171D-03 + ANorm= 0.1013684438D+01 + E2 = -0.2534944538D-01 EUMP2 = -0.19963368834072D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19960833890D+03 E(PMP2)= -0.19963368834D+03 + Leave Link 804 at Fri Apr 5 14:12:16 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.76174717D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9354562D-03 conv= 1.00D-05. + RLE energy= -0.0247273764 + E3= -0.69797533D-02 EROMP3= -0.19964066809D+03 + E4(SDQ)= -0.25226176D-02 ROMP4(SDQ)= -0.19964319071D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24711727E-01 E(Corr)= -199.63305062 + NORM(A)= 0.10128869D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.0443866D-02 conv= 1.00D-05. + RLE energy= -0.0251651522 + DE(Corr)= -0.31500768E-01 E(CORR)= -199.63983966 Delta=-6.79D-03 + NORM(A)= 0.10134764D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.7194134D-02 conv= 1.00D-05. + RLE energy= -0.0211472166 + DE(Corr)= -0.31673381E-01 E(CORR)= -199.64001228 Delta=-1.73D-04 + NORM(A)= 0.10086857D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0280412D-01 conv= 1.00D-05. + RLE energy= -0.0318022571 + DE(Corr)= -0.29939552E-01 E(CORR)= -199.63827845 Delta= 1.73D-03 + NORM(A)= 0.10255736D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2558172D-02 conv= 1.00D-05. + RLE energy= -0.0375309409 + DE(Corr)= -0.34553726E-01 E(CORR)= -199.64289262 Delta=-4.61D-03 + NORM(A)= 0.10399171D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.2274502D-03 conv= 1.00D-05. + RLE energy= -0.0364372032 + DE(Corr)= -0.36917686E-01 E(CORR)= -199.64525658 Delta=-2.36D-03 + NORM(A)= 0.10368668D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.0680041D-04 conv= 1.00D-05. + RLE energy= -0.0364948807 + DE(Corr)= -0.36469508E-01 E(CORR)= -199.64480840 Delta= 4.48D-04 + NORM(A)= 0.10370343D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.7200410D-05 conv= 1.00D-05. + RLE energy= -0.0364963097 + DE(Corr)= -0.36494776E-01 E(CORR)= -199.64483367 Delta=-2.53D-05 + NORM(A)= 0.10370391D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2362187D-05 conv= 1.00D-05. + RLE energy= -0.0364950642 + DE(Corr)= -0.36495558E-01 E(CORR)= -199.64483445 Delta=-7.82D-07 + NORM(A)= 0.10370355D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.2133882D-06 conv= 1.00D-05. + RLE energy= -0.0364949568 + DE(Corr)= -0.36495009E-01 E(CORR)= -199.64483390 Delta= 5.49D-07 + NORM(A)= 0.10370351D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.1285954D-07 conv= 1.00D-05. + RLE energy= -0.0364949436 + DE(Corr)= -0.36494952E-01 E(CORR)= -199.64483385 Delta= 5.71D-08 + NORM(A)= 0.10370351D+01 + CI/CC converged in 11 iterations to DelEn= 5.71D-08 Conv= 1.00D-07 ErrA1= 6.13D-07 Conv= 1.00D-05 + Largest amplitude= 9.32D-02 + Time for triples= 13.70 seconds. + T4(CCSD)= -0.18662674D-03 + T5(CCSD)= -0.21565838D-05 + CCSD(T)= -0.19964502263D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:13:46 2019, MaxMem= 33554432 cpu: 21.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) + (EG) (EG) (T2G) (T2G) (T2G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -49.03221 -3.76753 -2.28192 -2.28192 -2.28192 + Alpha occ. eigenvalues -- -0.25312 + Alpha virt. eigenvalues -- 0.01613 0.01613 0.01613 0.03687 0.06279 + Alpha virt. eigenvalues -- 0.06279 0.06279 0.12886 0.12886 0.12886 + Alpha virt. eigenvalues -- 0.12886 0.12886 0.26436 0.30406 0.30406 + Alpha virt. eigenvalues -- 0.30406 0.52195 0.52195 0.52195 0.52195 + Alpha virt. eigenvalues -- 0.52195 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -49.03221 -3.76753 -2.28192 -2.28192 -2.28192 + 1 1 Mg 1S 0.99787 -0.25110 0.00000 0.00000 0.00000 + 2 2S 0.00883 1.02728 0.00000 0.00000 0.00000 + 3 3S 0.00003 0.02274 0.00000 0.00000 0.00000 + 4 4S -0.00002 -0.01467 0.00000 0.00000 0.00000 + 5 5S 0.00001 0.00466 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.99844 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.99844 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.99844 + 9 7PX 0.00000 0.00000 0.00678 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00678 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00678 + 12 8PX 0.00000 0.00000 -0.00012 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 -0.00012 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 + 15 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.25312 0.01613 0.01613 0.01613 0.03687 + 1 1 Mg 1S 0.04840 0.00000 0.00000 0.00000 -0.01153 + 2 2S -0.22521 0.00000 0.00000 0.00000 0.10550 + 3 3S 0.55558 0.00000 0.00000 0.00000 0.06224 + 4 4S 0.49741 0.00000 0.00000 0.00000 -1.42204 + 5 5S 0.01023 0.00000 0.00000 0.00000 1.81749 + 6 6PX 0.00000 0.00000 -0.04417 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.04417 0.00000 + 8 6PZ 0.00000 -0.04417 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.11161 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.11161 0.00000 + 11 7PZ 0.00000 0.11161 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.09662 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.09662 0.00000 + 14 8PZ 0.00000 0.09662 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.91647 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.91647 0.00000 + 17 9PZ 0.00000 0.91647 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V + Eigenvalues -- 0.06279 0.06279 0.06279 0.12886 0.12886 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX -0.09835 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.09835 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.09835 0.00000 0.00000 + 9 7PX 0.13925 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.13925 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.13925 0.00000 0.00000 + 12 8PX 1.04209 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 1.04209 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 1.04209 0.00000 0.00000 + 15 9PX -0.72468 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.72468 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.72468 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 -0.00548 -0.00638 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 -0.00638 0.00548 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.65387 0.76105 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.76105 -0.65387 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (T2G)--V (T2G)--V (A1G)--V (T1U)--V + Eigenvalues -- 0.12886 0.12886 0.12886 0.26436 0.30406 + 1 1 Mg 1S 0.00000 0.00000 0.00000 -0.06079 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.10841 0.00000 + 3 3S 0.00000 0.00000 0.00000 -2.33073 0.00000 + 4 4S 0.00000 0.00000 0.00000 3.33941 0.00000 + 5 5S 0.00000 0.00000 0.00000 -1.31911 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.25100 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 1.42831 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -1.23416 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.34181 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 -0.00841 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -0.00841 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 -0.00841 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 1.00337 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 1.00337 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 1.00337 0.00000 0.00000 + 21 22 23 24 25 + (T1U)--V (T1U)--V (EG)--V (EG)--V (T2G)--V + Eigenvalues -- 0.30406 0.30406 0.52195 0.52195 0.52195 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY -0.25100 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 -0.25100 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 1.42831 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 1.42831 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY -1.23416 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 -1.23416 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.34181 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.34181 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 1.07945 -0.17302 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 1.09323 + 21 10D+2 0.00000 0.00000 0.17302 1.07945 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.42866 0.06871 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.43413 + 26 11D+2 0.00000 0.00000 -0.06871 -0.42866 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + (T2G)--V (T2G)--V + Eigenvalues -- 0.52195 0.52195 + 1 1 Mg 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4S 0.00000 0.00000 + 5 5S 0.00000 0.00000 + 6 6PX 0.00000 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 + 9 7PX 0.00000 0.00000 + 10 7PY 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 + 15 9PX 0.00000 0.00000 + 16 9PY 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 + 19 10D+1 0.00000 1.09323 + 20 10D-1 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 + 22 10D-2 1.09323 0.00000 + 23 11D 0 0.00000 0.00000 + 24 11D+1 0.00000 -0.43413 + 25 11D-1 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 + 27 11D-2 -0.43413 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.06115 + 2 2S -0.26004 1.10611 + 3 3S 0.02121 -0.10176 0.30919 + 4 4S 0.02773 -0.12709 0.27602 0.24763 + 5 5S -0.00067 0.00248 0.00579 0.00502 0.00013 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99688 + 7 6PY 0.00000 0.99688 + 8 6PZ 0.00000 0.00000 0.99688 + 9 7PX 0.00677 0.00000 0.00000 0.00005 + 10 7PY 0.00000 0.00677 0.00000 0.00000 0.00005 + 11 7PZ 0.00000 0.00000 0.00677 0.00000 0.00000 + 12 8PX -0.00012 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.00012 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 + 15 9PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00005 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.06115 + 2 2S -0.26004 1.10611 + 3 3S 0.02121 -0.10176 0.30919 + 4 4S 0.02773 -0.12709 0.27602 0.24763 + 5 5S -0.00067 0.00248 0.00579 0.00502 0.00013 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99688 + 7 6PY 0.00000 0.99688 + 8 6PZ 0.00000 0.00000 0.99688 + 9 7PX 0.00677 0.00000 0.00000 0.00005 + 10 7PY 0.00000 0.00677 0.00000 0.00000 0.00005 + 11 7PZ 0.00000 0.00000 0.00677 0.00000 0.00000 + 12 8PX -0.00012 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.00012 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 + 15 9PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00005 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Mg 1S 2.12229 + 2 2S -0.12305 2.21221 + 3 3S -0.00047 -0.03684 0.61837 + 4 4S 0.00123 -0.05186 0.47176 0.49526 + 5 5S -0.00001 0.00049 0.00623 0.00833 0.00025 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.99376 + 7 6PY 0.00000 1.99376 + 8 6PZ 0.00000 0.00000 1.99376 + 9 7PX 0.00309 0.00000 0.00000 0.00009 + 10 7PY 0.00000 0.00309 0.00000 0.00000 0.00009 + 11 7PZ 0.00000 0.00000 0.00309 0.00000 0.00000 + 12 8PX -0.00002 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00009 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Mg 1S 1.99999 1.00000 1.00000 0.00000 + 2 2S 2.00096 1.00048 1.00048 0.00000 + 3 3S 1.05905 0.52953 0.52953 0.00000 + 4 4S 0.92471 0.46236 0.46236 0.00000 + 5 5S 0.01529 0.00764 0.00764 0.00000 + 6 6PX 1.99684 0.99842 0.99842 0.00000 + 7 6PY 1.99684 0.99842 0.99842 0.00000 + 8 6PZ 1.99684 0.99842 0.99842 0.00000 + 9 7PX 0.00318 0.00159 0.00159 0.00000 + 10 7PY 0.00318 0.00159 0.00159 0.00000 + 11 7PZ 0.00318 0.00159 0.00159 0.00000 + 12 8PX -0.00002 -0.00001 -0.00001 0.00000 + 13 8PY -0.00002 -0.00001 -0.00001 0.00000 + 14 8PZ -0.00002 -0.00001 -0.00001 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Mg 12.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Mg 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Mg 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Mg 0.000000 0.000000 + Electronic spatial extent (au): = 29.6431 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.2903 YY= -13.2903 ZZ= -13.2903 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.8491 YYYY= -41.8491 ZZZZ= -41.8491 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.9497 XXZZ= -13.9497 YYZZ= -13.9497 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-4.790132435147D+02 KE= 1.995937926291D+02 + Symmetry AG KE= 1.531020222755D+02 + Symmetry B1G KE= 6.170703634394D-62 + Symmetry B2G KE= 6.614070385181D-62 + Symmetry B3G KE= 5.063256232372D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.549725678453D+01 + Symmetry B2U KE= 1.549725678453D+01 + Symmetry B3U KE= 1.549725678453D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -49.032206 67.271221 + 2 (A1G)--O -3.767528 8.742747 + 3 (T1U)--O -2.281920 7.748628 + 4 (T1U)--O -2.281920 7.748628 + 5 (T1U)--O -2.281920 7.748628 + 6 (A1G)--O -0.253121 0.537043 + 7 (T1U)--V 0.016128 0.045498 + 8 (T1U)--V 0.016128 0.045498 + 9 (T1U)--V 0.016128 0.045498 + 10 (A1G)--V 0.036872 0.085928 + 11 (T1U)--V 0.062795 0.200624 + 12 (T1U)--V 0.062795 0.200624 + 13 (T1U)--V 0.062795 0.200624 + 14 (EG)--V 0.128859 0.145173 + 15 (EG)--V 0.128859 0.145173 + 16 (T2G)--V 0.128859 0.145173 + 17 (T2G)--V 0.128859 0.145173 + 18 (T2G)--V 0.128859 0.145173 + 19 (A1G)--V 0.264357 0.607911 + 20 (T1U)--V 0.304063 0.916293 + 21 (T1U)--V 0.304063 0.916293 + 22 (T1U)--V 0.304063 0.916293 + 23 (EG)--V 0.521954 0.718228 + 24 (EG)--V 0.521954 0.718228 + 25 (T2G)--V 0.521954 0.718228 + 26 (T2G)--V 0.521954 0.718228 + 27 (T2G)--V 0.521954 0.718228 + Total kinetic energy from orbitals= 1.995937926291D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Mg(25) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:13:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Mg1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + \\G2\\0,1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.6083389\MP2 + =-199.6336883\MP3=-199.6406681\PUHF=-199.6083389\PMP2-0=-199.6336883\M + P4SDQ=-199.6431907\CCSD=-199.6448338\CCSD(T)=-199.6450226\RMSD=8.273e- + 10\PG=OH [O(Mg1)]\\@ + + + JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, + YOU FIND OUT IT'S YOUR LEASH. + Job cpu time: 0 days 0 hours 0 minutes 23.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:13:47 2019. diff --git a/G09/Small_core/Atoms/avdz/N.g09_zmat b/G09/Small_core/Atoms/avdz/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Small_core/Atoms/avdz/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Small_core/Atoms/avdz/N.inp b/G09/Small_core/Atoms/avdz/N.inp new file mode 100644 index 0000000..aca44a9 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/N.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Small_core/Atoms/avdz/N.out b/G09/Small_core/Atoms/avdz/N.out new file mode 100644 index 0000000..f0c6bc2 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/N.out @@ -0,0 +1,1046 @@ + Entering Gaussian System, Link 0=g09 + Input=N.inp + Output=N.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34052.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34053. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:13:47 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + N + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 14 + AtmWgt= 14.0030740 + NucSpn= 2 + AtZEff= 0.0000000 + NQMom= 2.0440000 + NMagM= 0.4037610 + AtZNuc= 7.0000000 + Leave Link 101 at Fri Apr 5 14:13:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry N(4) + Framework group OH[O(N)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:13:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 25 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.2300000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 23 basis functions, 43 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:13:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 2.63D-01 NBF= 8 2 2 2 0 3 3 3 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3 + Leave Link 302 at Fri Apr 5 14:13:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:13:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.1390505290637 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Apr 5 14:13:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=891095. + IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322 + LenX= 33519322 LenY= 33518256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.3689423450888 + DIIS: error= 4.69D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.3689423450888 IErMin= 1 ErrMin= 4.69D-02 + ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-02 BMatP= 3.44D-02 + IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.308 Goal= None Shift= 0.000 + GapD= 0.308 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.10D-02 MaxDP=9.96D-02 OVMax= 1.54D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -54.3728589852559 Delta-E= -0.003916640167 Rises=F Damp=T + DIIS: error= 2.07D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.3728589852559 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-03 BMatP= 3.44D-02 + IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 + Coeff-Com: 0.646D-01 0.935D+00 + Coeff-En: 0.432D+00 0.568D+00 + Coeff: 0.141D+00 0.859D+00 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=5.82D-03 MaxDP=5.92D-02 DE=-3.92D-03 OVMax= 1.46D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -54.3800483150137 Delta-E= -0.007189329758 Rises=F Damp=F + DIIS: error= 2.07D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.3800483150137 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-03 BMatP= 5.98D-03 + IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 + Coeff-Com: -0.219D+00 0.553D+00 0.666D+00 + Coeff-En: 0.000D+00 0.327D+00 0.673D+00 + Coeff: -0.173D+00 0.506D+00 0.667D+00 + Gap= 0.277 Goal= None Shift= 0.000 + RMSDP=4.16D-03 MaxDP=4.14D-02 DE=-7.19D-03 OVMax= 5.41D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -54.3890244412694 Delta-E= -0.008976126256 Rises=F Damp=F + DIIS: error= 6.03D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.3890244412694 IErMin= 4 ErrMin= 6.03D-03 + ErrMax= 6.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-04 BMatP= 5.85D-03 + IDIUse=3 WtCom= 9.40D-01 WtEn= 6.03D-02 + Coeff-Com: -0.624D-01 0.171D+00-0.657D-01 0.957D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.587D-01 0.161D+00-0.617D-01 0.959D+00 + Gap= 0.270 Goal= None Shift= 0.000 + RMSDP=1.12D-03 MaxDP=1.10D-02 DE=-8.98D-03 OVMax= 1.46D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -54.3897629573152 Delta-E= -0.000738516046 Rises=F Damp=F + DIIS: error= 2.23D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.3897629573152 IErMin= 5 ErrMin= 2.23D-03 + ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-05 BMatP= 4.69D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 + Coeff-Com: -0.245D-01 0.480D-01 0.111D+00-0.736D+00 0.160D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.239D-01 0.470D-01 0.108D+00-0.719D+00 0.159D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=3.81D-04 MaxDP=3.54D-03 DE=-7.39D-04 OVMax= 5.02D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -54.3898575788374 Delta-E= -0.000094621522 Rises=F Damp=F + DIIS: error= 7.41D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.3898575788374 IErMin= 6 ErrMin= 7.41D-04 + ErrMax= 7.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 6.17D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.41D-03 + Coeff-Com: -0.586D-02 0.125D-01 0.170D-01-0.249D+00 0.401D+00 0.825D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.582D-02 0.124D-01 0.169D-01-0.247D+00 0.398D+00 0.826D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=1.62D-04 MaxDP=1.62D-03 DE=-9.46D-05 OVMax= 2.12D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -54.3898698985448 Delta-E= -0.000012319707 Rises=F Damp=F + DIIS: error= 1.91D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.3898698985448 IErMin= 7 ErrMin= 1.91D-04 + ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 7.17D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 + Coeff-Com: -0.665D-03 0.139D-02-0.537D-03 0.274D-02-0.174D-01-0.220D+00 + Coeff-Com: 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.663D-03 0.139D-02-0.536D-03 0.273D-02-0.173D-01-0.220D+00 + Coeff: 0.123D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=4.77D-05 MaxDP=4.78D-04 DE=-1.23D-05 OVMax= 6.34D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -54.3898707195333 Delta-E= -0.000000820989 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.3898707195333 IErMin= 8 ErrMin= 2.07D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-09 BMatP= 4.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-03 0.237D-03-0.259D-04-0.374D-02 0.339D-02 0.189D-01 + Coeff-Com: -0.725D-01 0.105D+01 + Coeff: -0.104D-03 0.237D-03-0.259D-04-0.374D-02 0.339D-02 0.189D-01 + Coeff: -0.725D-01 0.105D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=4.77D-06 MaxDP=4.78D-05 DE=-8.21D-07 OVMax= 6.35D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -54.3898707288343 Delta-E= -0.000000009301 Rises=F Damp=F + DIIS: error= 3.48D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.3898707288343 IErMin= 9 ErrMin= 3.48D-06 + ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 5.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.577D-07 0.271D-06-0.942D-05 0.906D-04-0.181D-03 0.173D-02 + Coeff-Com: 0.249D-02-0.300D+00 0.130D+01 + Coeff: -0.577D-07 0.271D-06-0.942D-05 0.906D-04-0.181D-03 0.173D-02 + Coeff: 0.249D-02-0.300D+00 0.130D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=9.39D-07 MaxDP=9.41D-06 DE=-9.30D-09 OVMax= 1.26D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -54.3898707290977 Delta-E= -0.000000000263 Rises=F Damp=F + DIIS: error= 2.26D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -54.3898707290977 IErMin=10 ErrMin= 2.26D-09 + ErrMax= 2.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-17 BMatP= 1.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.429D-08-0.779D-08 0.261D-07-0.178D-06-0.753D-06 0.766D-05 + Coeff-Com: 0.319D-04-0.220D-03-0.215D-02 0.100D+01 + Coeff: 0.429D-08-0.779D-08 0.261D-07-0.178D-06-0.753D-06 0.766D-05 + Coeff: 0.319D-04-0.220D-03-0.215D-02 0.100D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=5.18D-10 MaxDP=4.68D-09 DE=-2.63D-10 OVMax= 6.95D-09 + + SCF Done: E(ROHF) = -54.3898707291 A.U. after 10 cycles + NFock= 10 Conv=0.52D-09 -V/T= 2.0005 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 5.436348272799D+01 PE=-1.282685966885D+02 EE= 1.951524323136D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Apr 5 14:13:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 5 NBE= 2 NFC= 0 NFV= 0 + NROrb= 23 NOA= 5 NOB= 2 NVA= 18 NVB= 21 + Singles contribution to E2= -0.2098144942D-02 + Leave Link 801 at Fri Apr 5 14:13:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33379833 + LASXX= 3250 LTotXX= 3250 LenRXX= 3250 + LTotAB= 4131 MaxLAS= 37375 LenRXY= 37375 + NonZer= 41860 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 761521 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33379833 + LASXX= 1504 LTotXX= 1504 LenRXX= 14950 + LTotAB= 1185 MaxLAS= 14950 LenRXY= 1185 + NonZer= 16744 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737031 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6727301275D-02 E2= -0.2324732842D-01 + alpha-beta T2 = 0.1624848705D-01 E2= -0.5396325569D-01 + beta-beta T2 = 0.2487218331D-05 E2= -0.4416175855D-04 + ANorm= 0.1012114029D+01 + E2 = -0.7935289082D-01 EUMP2 = -0.54469223619913D+02 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.54389870729D+02 E(PMP2)= -0.54469223620D+02 + Leave Link 804 at Fri Apr 5 14:13:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + MP4(R+Q)= 0.16681623D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.6352821D-03 conv= 1.00D-05. + RLE energy= -0.0780369929 + E3= -0.15352718D-01 EROMP3= -0.54484576338D+02 + E4(SDQ)= -0.24124539D-02 ROMP4(SDQ)= -0.54486988791D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.78013261E-01 E(Corr)= -54.467883990 + NORM(A)= 0.10116342D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 9.4354407D-02 conv= 1.00D-05. + RLE energy= -0.0799268854 + DE(Corr)= -0.93088044E-01 E(CORR)= -54.482958773 Delta=-1.51D-02 + NORM(A)= 0.10122619D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 8.5610290D-02 conv= 1.00D-05. + RLE energy= -0.0910799713 + DE(Corr)= -0.93478341E-01 E(CORR)= -54.483349070 Delta=-3.90D-04 + NORM(A)= 0.10166561D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 3.1535725D-02 conv= 1.00D-05. + RLE energy= -0.1088525874 + DE(Corr)= -0.95945038E-01 E(CORR)= -54.485815767 Delta=-2.47D-03 + NORM(A)= 0.10257044D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 5.6999013D-02 conv= 1.00D-05. + RLE energy= -0.1005807297 + DE(Corr)= -0.99756783E-01 E(CORR)= -54.489627512 Delta=-3.81D-03 + NORM(A)= 0.10211983D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.6009946D-02 conv= 1.00D-05. + RLE energy= -0.0973147833 + DE(Corr)= -0.98017229E-01 E(CORR)= -54.487887958 Delta= 1.74D-03 + NORM(A)= 0.10195860D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.8606802D-04 conv= 1.00D-05. + RLE energy= -0.0973463447 + DE(Corr)= -0.97327301E-01 E(CORR)= -54.487198030 Delta= 6.90D-04 + NORM(A)= 0.10196071D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 9.6887792D-05 conv= 1.00D-05. + RLE energy= -0.0973317380 + DE(Corr)= -0.97335269E-01 E(CORR)= -54.487205998 Delta=-7.97D-06 + NORM(A)= 0.10195989D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 8.8166451D-06 conv= 1.00D-05. + RLE energy= -0.0973315097 + DE(Corr)= -0.97331578E-01 E(CORR)= -54.487202307 Delta= 3.69D-06 + NORM(A)= 0.10195987D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.7617224D-06 conv= 1.00D-05. + RLE energy= -0.0973314782 + DE(Corr)= -0.97331485E-01 E(CORR)= -54.487202214 Delta= 9.28D-08 + NORM(A)= 0.10195987D+01 + CI/CC converged in 10 iterations to DelEn= 9.28D-08 Conv= 1.00D-07 ErrA1= 2.76D-06 Conv= 1.00D-05 + Largest amplitude= 3.73D-02 + Time for triples= 7.32 seconds. + T4(CCSD)= -0.13476717D-02 + T5(CCSD)= 0.34520738D-04 + CCSD(T)= -0.54488515365D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:14:26 2019, MaxMem= 33554432 cpu: 11.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) + (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) + (T2G) (EG) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -15.68018 -1.15372 -0.56756 -0.56756 -0.56756 + Alpha virt. eigenvalues -- 0.13897 0.15587 0.15587 0.15587 0.65044 + Alpha virt. eigenvalues -- 0.65044 0.65044 0.65044 0.65044 1.03165 + Alpha virt. eigenvalues -- 1.03165 1.03165 1.29474 2.38339 2.38339 + Alpha virt. eigenvalues -- 2.38339 2.38339 2.38339 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -15.68018 -1.15372 -0.56756 -0.56756 -0.56756 + 1 1 N 1S 0.99768 -0.22189 0.00000 0.00000 0.00000 + 2 2S 0.01415 0.50590 0.00000 0.00000 0.00000 + 3 3S -0.00490 0.56136 0.00000 0.00000 0.00000 + 4 4S 0.00126 0.01785 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.67906 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.67906 + 7 5PZ 0.00000 0.00000 0.00000 0.67906 0.00000 + 8 6PX 0.00000 0.00000 0.44517 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.44517 + 10 6PZ 0.00000 0.00000 0.00000 0.44517 0.00000 + 11 7PX 0.00000 0.00000 0.03346 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.03346 + 13 7PZ 0.00000 0.00000 0.00000 0.03346 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.13897 0.15587 0.15587 0.15587 0.65044 + 1 1 N 1S 0.07683 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.07010 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.89756 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.45535 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.14930 0.00000 + 6 5PY 0.00000 0.00000 -0.14930 0.00000 0.00000 + 7 5PZ 0.00000 -0.14930 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.38461 0.00000 + 9 6PY 0.00000 0.00000 -0.38461 0.00000 0.00000 + 10 6PZ 0.00000 -0.38461 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 1.15717 0.00000 + 12 7PY 0.00000 0.00000 1.15717 0.00000 0.00000 + 13 7PZ 0.00000 1.15717 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02319 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.02154 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.74438 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.69147 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (T2G)--V (EG)--V (T1U)--V + Eigenvalues -- 0.65044 0.65044 0.65044 0.65044 1.03165 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.98540 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.34755 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.51498 + 14 8D 0 0.00000 0.00000 0.00000 0.02154 0.00000 + 15 8D+1 -0.03165 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.03165 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.02319 0.00000 + 18 8D-2 0.00000 0.00000 -0.03165 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.69147 0.00000 + 20 9D+1 1.01599 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 1.01599 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.74438 0.00000 + 23 9D-2 0.00000 0.00000 1.01599 0.00000 0.00000 + 16 17 18 19 20 + (T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V + Eigenvalues -- 1.03165 1.03165 1.29474 2.38339 2.38339 + 1 1 N 1S 0.00000 0.00000 0.03378 0.00000 0.00000 + 2 2S 0.00000 0.00000 -1.80227 0.00000 0.00000 + 3 3S 0.00000 0.00000 2.32819 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.86432 0.00000 0.00000 + 5 5PX 0.00000 -0.98540 0.00000 0.00000 0.00000 + 6 5PY -0.98540 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 1.34755 0.00000 0.00000 0.00000 + 9 6PY 1.34755 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.51498 0.00000 0.00000 0.00000 + 12 7PY -0.51498 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 1.14742 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 1.16753 + 17 8D+2 0.00000 0.00000 0.00000 0.21578 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.56619 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.57612 + 22 9D+2 0.00000 0.00000 0.00000 -0.10647 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 2.38339 2.38339 2.38339 + 1 1 N 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.21578 + 15 8D+1 0.00000 1.16753 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 1.14742 + 18 8D-2 1.16753 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.10647 + 20 9D+1 0.00000 -0.57612 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.56619 + 23 9D-2 -0.57612 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04460 + 2 2S -0.09813 0.25613 + 3 3S -0.12945 0.28392 0.31515 + 4 4S -0.00270 0.00905 0.01001 0.00032 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.46112 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30230 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02272 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.46112 + 7 5PZ 0.00000 0.46112 + 8 6PX 0.00000 0.00000 0.19817 + 9 6PY 0.30230 0.00000 0.00000 0.19817 + 10 6PZ 0.00000 0.30230 0.00000 0.00000 0.19817 + 11 7PX 0.00000 0.00000 0.01489 0.00000 0.00000 + 12 7PY 0.02272 0.00000 0.00000 0.01489 0.00000 + 13 7PZ 0.00000 0.02272 0.00000 0.00000 0.01489 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00112 + 12 7PY 0.00000 0.00112 + 13 7PZ 0.00000 0.00000 0.00112 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04460 + 2 2S -0.09813 0.25613 + 3 3S -0.12945 0.28392 0.31515 + 4 4S -0.00270 0.00905 0.01001 0.00032 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08920 + 2 2S -0.04247 0.51226 + 3 3S -0.04705 0.45157 0.63030 + 4 4S -0.00039 0.00726 0.01488 0.00064 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.46112 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15785 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00325 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.46112 + 7 5PZ 0.00000 0.46112 + 8 6PX 0.00000 0.00000 0.19817 + 9 6PY 0.15785 0.00000 0.00000 0.19817 + 10 6PZ 0.00000 0.15785 0.00000 0.00000 0.19817 + 11 7PX 0.00000 0.00000 0.00870 0.00000 0.00000 + 12 7PY 0.00325 0.00000 0.00000 0.00870 0.00000 + 13 7PZ 0.00000 0.00325 0.00000 0.00000 0.00870 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00112 + 12 7PY 0.00000 0.00112 + 13 7PZ 0.00000 0.00000 0.00112 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99929 0.99964 0.99964 0.00000 + 2 2S 0.92861 0.46431 0.46431 0.00000 + 3 3S 1.04970 0.52485 0.52485 0.00000 + 4 4S 0.02239 0.01120 0.01120 0.00000 + 5 5PX 0.62222 0.62222 0.00000 0.62222 + 6 5PY 0.62222 0.62222 0.00000 0.62222 + 7 5PZ 0.62222 0.62222 0.00000 0.62222 + 8 6PX 0.36472 0.36472 0.00000 0.36472 + 9 6PY 0.36472 0.36472 0.00000 0.36472 + 10 6PZ 0.36472 0.36472 0.00000 0.36472 + 11 7PX 0.01307 0.01307 0.00000 0.01307 + 12 7PY 0.01307 0.01307 0.00000 0.01307 + 13 7PZ 0.01307 0.01307 0.00000 0.01307 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 N 7.000000 + Atomic-Atomic Spin Densities. + 1 + 1 N 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 3.000000 + Electronic spatial extent (au): = 12.1724 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.4574 YY= -5.4574 ZZ= -5.4574 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8348 YYYY= -4.8348 ZZZZ= -4.8348 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6116 XXZZ= -1.6116 YYZZ= -1.6116 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.282685967235D+02 KE= 5.436348272799D+01 + Symmetry AG KE= 4.876696478166D+01 + Symmetry B1G KE= 1.852870834529D-61 + Symmetry B2G KE= 2.215541236216D-61 + Symmetry B3G KE= 1.344081468581D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.865505982110D+00 + Symmetry B2U KE= 1.865505982110D+00 + Symmetry B3U KE= 1.865505982110D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -15.680179 22.155506 + 2 (A1G)--O -1.153722 2.227976 + 3 (T1U)--O -0.567555 1.865506 + 4 (T1U)--O -0.567555 1.865506 + 5 (T1U)--O -0.567555 1.865506 + 6 (A1G)--V 0.138967 0.370486 + 7 (T1U)--V 0.155869 0.263434 + 8 (T1U)--V 0.155869 0.263434 + 9 (T1U)--V 0.155869 0.263434 + 10 (EG)--V 0.650441 0.792061 + 11 (T2G)--V 0.650441 0.792061 + 12 (T2G)--V 0.650441 0.792061 + 13 (T2G)--V 0.650441 0.792061 + 14 (EG)--V 0.650441 0.792061 + 15 (T1U)--V 1.031651 2.776905 + 16 (T1U)--V 1.031651 2.776905 + 17 (T1U)--V 1.031651 2.776905 + 18 (A1G)--V 1.294742 3.075623 + 19 (EG)--V 2.383392 3.291873 + 20 (T2G)--V 2.383392 3.291873 + 21 (T2G)--V 2.383392 3.291873 + 22 (T2G)--V 2.383392 3.291873 + 23 (EG)--V 2.383392 3.291873 + Total kinetic energy from orbitals= 5.996000067432D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:14:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\N1(4)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.3898707\MP2 + =-54.4692236\MP3=-54.4845763\PUHF=-54.3898707\PMP2-0=-54.4692236\MP4SD + Q=-54.4869888\CCSD=-54.4872022\CCSD(T)=-54.4885154\RMSD=5.182e-10\PG=O + H [O(N1)]\\@ + + + ON A CLEAR DISK YOU CAN SEEK FOREVER. + Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:14:26 2019. diff --git a/G09/Small_core/Atoms/avdz/Na.g09_zmat b/G09/Small_core/Atoms/avdz/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Small_core/Atoms/avdz/Na.inp b/G09/Small_core/Atoms/avdz/Na.inp new file mode 100644 index 0000000..df061e4 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Na.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Small_core/Atoms/avdz/Na.out b/G09/Small_core/Atoms/avdz/Na.out new file mode 100644 index 0000000..5fcdac1 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Na.out @@ -0,0 +1,1160 @@ + Entering Gaussian System, Link 0=g09 + Input=Na.inp + Output=Na.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34058.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34059. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:14:26 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Fri Apr 5 14:14:26 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 53 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7245400000D-02 0.1000000000D+01 + Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.6157530000D-02 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.9730000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4674443000D-01 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 4 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 4 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T EigKep= 1.36D-01 NBF= 9 2 2 2 0 4 4 4 + NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 + Leave Link 302 at Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.623801977549 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Apr 5 14:14:28 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. + IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 + LenX= 33508436 LenY= 33507154 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.849436184472 + DIIS: error= 8.61D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.849436184472 IErMin= 1 ErrMin= 8.61D-03 + ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 2.88D-03 + IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.075 Goal= None Shift= 0.000 + GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.84D-03 MaxDP=2.44D-02 OVMax= 1.03D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.851156633989 Delta-E= -0.001720449517 Rises=F Damp=T + DIIS: error= 4.64D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.851156633989 IErMin= 2 ErrMin= 4.64D-03 + ErrMax= 4.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 2.88D-03 + IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02 + Coeff-Com: -0.112D+01 0.212D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+01 0.207D+01 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=1.75D-03 MaxDP=1.31D-02 DE=-1.72D-03 OVMax= 1.77D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -161.853021438785 Delta-E= -0.001864804796 Rises=F Damp=F + DIIS: error= 5.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.853021438785 IErMin= 3 ErrMin= 5.27D-04 + ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 8.09D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 + Coeff-Com: -0.450D+00 0.836D+00 0.614D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.448D+00 0.832D+00 0.616D+00 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=9.10D-04 MaxDP=1.74D-02 DE=-1.86D-03 OVMax= 1.24D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -161.853040124225 Delta-E= -0.000018685441 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.853040124225 IErMin= 4 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 2.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D-01-0.279D-01 0.390D-01 0.978D+00 + Coeff: 0.111D-01-0.279D-01 0.390D-01 0.978D+00 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=4.76D-05 MaxDP=9.73D-04 DE=-1.87D-05 OVMax= 4.43D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -161.853040313863 Delta-E= -0.000000189637 Rises=F Damp=F + DIIS: error= 4.03D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.853040313863 IErMin= 5 ErrMin= 4.03D-06 + ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 4.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01 + Coeff: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=7.87D-06 MaxDP=1.62D-04 DE=-1.90D-07 OVMax= 9.01D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -161.853040314977 Delta-E= -0.000000001114 Rises=F Damp=F + DIIS: error= 4.41D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.853040314977 IErMin= 6 ErrMin= 4.41D-07 + ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01 + Coeff: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=6.53D-07 MaxDP=1.20D-05 DE=-1.11D-09 OVMax= 9.65D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -161.853040314990 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 1.13D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.853040314990 IErMin= 7 ErrMin= 1.13D-08 + ErrMax= 1.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 1.91D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01 + Coeff-Com: 0.108D+01 + Coeff: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01 + Coeff: 0.108D+01 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=1.61D-08 MaxDP=2.85D-07 DE=-1.29D-11 OVMax= 2.50D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -161.853040314990 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.05D-10 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.853040314990 IErMin= 8 ErrMin= 5.05D-10 + ErrMax= 5.05D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-18 BMatP= 1.65D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03 + Coeff-Com: -0.108D-01 0.101D+01 + Coeff: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03 + Coeff: -0.108D-01 0.101D+01 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=6.46D-10 MaxDP=1.11D-08 DE=-2.56D-13 OVMax= 1.03D-08 + + SCF Done: E(ROHF) = -161.853040315 A.U. after 8 cycles + NFock= 8 Conv=0.65D-09 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618420824330D+02 PE=-3.897079965488D+02 EE= 6.601287380084D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:14:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.45D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 1.43D-05 + Largest core mixing into a valence orbital is 1.37D-05 + Range of M.O.s used for correlation: 2 27 + NBasis= 27 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22 + Singles contribution to E2= -0.2450712991D-04 + Leave Link 801 at Fri Apr 5 14:14:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33364433 + LASXX= 4852 LTotXX= 4852 LenRXX= 4852 + LTotAB= 5949 MaxLAS= 56550 LenRXY= 56550 + NonZer= 62010 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 782298 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33364433 + LASXX= 3994 LTotXX= 3994 LenRXX= 45240 + LTotAB= 3093 MaxLAS= 45240 LenRXY= 3093 + NonZer= 49608 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 769229 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.9281247802D-04 E2= -0.2414915101D-03 + alpha-beta T2 = 0.2881833891D-03 E2= -0.8824878657D-03 + beta-beta T2 = 0.4073939808D-04 E2= -0.1494964624D-03 + ANorm= 0.1000218247D+01 + E2 = -0.1297982968D-02 EUMP2 = -0.16185433829796D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.16185304031D+03 E(PMP2)= -0.16185433830D+03 + Leave Link 804 at Fri Apr 5 14:14:30 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= -0.16596943D-04 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5050591D-05 conv= 1.00D-05. + RLE energy= -0.0012979925 + E3= 0.16717562D-04 EROMP3= -0.16185432158D+03 + E4(SDQ)= -0.45089799D-04 ROMP4(SDQ)= -0.16185436667D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12979925E-02 E(Corr)= -161.85433831 + NORM(A)= 0.10002182D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4134845D-02 conv= 1.00D-05. + RLE energy= -0.0012979204 + DE(Corr)= -0.12807595E-02 E(CORR)= -161.85432107 Delta= 1.72D-05 + NORM(A)= 0.10002182D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4072214D-02 conv= 1.00D-05. + RLE energy= -0.0013007596 + DE(Corr)= -0.12809499E-02 E(CORR)= -161.85432126 Delta=-1.90D-07 + NORM(A)= 0.10002207D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2904244D-02 conv= 1.00D-05. + RLE energy= -0.0012867595 + DE(Corr)= -0.12850164E-02 E(CORR)= -161.85432533 Delta=-4.07D-06 + NORM(A)= 0.10002105D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.9013819D-02 conv= 1.00D-05. + RLE energy= -0.0013222775 + DE(Corr)= -0.12638505E-02 E(CORR)= -161.85430417 Delta= 2.12D-05 + NORM(A)= 0.10002480D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.3419420D-03 conv= 1.00D-05. + RLE energy= -0.0013298480 + DE(Corr)= -0.13182038E-02 E(CORR)= -161.85435852 Delta=-5.44D-05 + NORM(A)= 0.10002609D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.7846038D-06 conv= 1.00D-05. + RLE energy= -0.0013298445 + DE(Corr)= -0.13298378E-02 E(CORR)= -161.85437015 Delta=-1.16D-05 + NORM(A)= 0.10002609D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.9913006D-06 conv= 1.00D-05. + RLE energy= -0.0013298417 + DE(Corr)= -0.13298398E-02 E(CORR)= -161.85437015 Delta=-1.98D-09 + NORM(A)= 0.10002609D+01 + CI/CC converged in 8 iterations to DelEn=-1.98D-09 Conv= 1.00D-07 ErrA1= 1.99D-06 Conv= 1.00D-05 + Largest amplitude= 3.65D-03 + Time for triples= 14.04 seconds. + T4(CCSD)= -0.27129811D-04 + T5(CCSD)= 0.63566180D-06 + CCSD(T)= -0.16185439665D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:15:26 2019, MaxMem= 33554432 cpu: 18.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -40.47993 -2.80068 -1.51946 -1.51946 -1.51946 + Alpha occ. eigenvalues -- -0.18208 + Alpha virt. eigenvalues -- 0.01045 0.01045 0.01045 0.01864 0.03739 + Alpha virt. eigenvalues -- 0.03739 0.03739 0.12821 0.12821 0.12821 + Alpha virt. eigenvalues -- 0.12821 0.12821 0.14840 0.16299 0.16299 + Alpha virt. eigenvalues -- 0.16299 0.38279 0.38279 0.38279 0.38279 + Alpha virt. eigenvalues -- 0.38279 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -40.47993 -2.80068 -1.51946 -1.51946 -1.51946 + 1 1 Na 1S 1.00258 -0.24522 0.00000 0.00000 0.00000 + 2 2S -0.01065 1.03110 0.00000 0.00000 0.00000 + 3 3S -0.00051 0.01413 0.00000 0.00000 0.00000 + 4 4S 0.00042 -0.00936 0.00000 0.00000 0.00000 + 5 5S -0.00012 0.00257 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99879 + 7 6PY 0.00000 0.00000 0.99879 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.99879 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00842 + 10 7PY 0.00000 0.00000 0.00842 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00842 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00270 + 13 8PY 0.00000 0.00000 -0.00270 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 -0.00270 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00083 + 16 9PY 0.00000 0.00000 0.00083 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00083 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.18208 0.01045 0.01045 0.01045 0.01864 + 1 1 Na 1S 0.03692 0.00000 0.00000 0.00000 -0.00806 + 2 2S -0.19096 0.00000 0.00000 0.00000 0.07626 + 3 3S 0.61931 0.00000 0.00000 0.00000 0.11343 + 4 4S 0.42408 0.00000 0.00000 0.00000 -1.25951 + 5 5S 0.00574 0.00000 0.00000 0.00000 1.65962 + 6 6PX 0.00000 0.00000 0.00000 -0.02352 0.00000 + 7 6PY 0.00000 0.00000 -0.02352 0.00000 0.00000 + 8 6PZ 0.00000 -0.02352 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.09685 0.00000 + 10 7PY 0.00000 0.00000 0.09685 0.00000 0.00000 + 11 7PZ 0.00000 0.09685 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -0.08348 0.00000 + 13 8PY 0.00000 0.00000 -0.08348 0.00000 0.00000 + 14 8PZ 0.00000 -0.08348 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 1.02954 0.00000 + 16 9PY 0.00000 0.00000 1.02954 0.00000 0.00000 + 17 9PZ 0.00000 1.02954 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.03739 0.03739 0.03739 0.12821 0.12821 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 -0.05869 0.00000 0.00000 + 7 6PY 0.00000 -0.05869 0.00000 0.00000 0.00000 + 8 6PZ -0.05869 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.04138 0.00000 0.00000 + 10 7PY 0.00000 0.04138 0.00000 0.00000 0.00000 + 11 7PZ 0.04138 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 1.28257 0.00000 0.00000 + 13 8PY 0.00000 1.28257 0.00000 0.00000 0.00000 + 14 8PZ 1.28257 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 -0.84922 0.00000 0.00000 + 16 9PY 0.00000 -0.84922 0.00000 0.00000 0.00000 + 17 9PZ -0.84922 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.01608 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.30177 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 -0.30134 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.06516 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.22282 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 1.22109 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (T2G)--V (EG)--V (A1G)--V (T1U)--V + Eigenvalues -- 0.12821 0.12821 0.12821 0.14840 0.16299 + 1 1 Na 1S 0.00000 0.00000 0.00000 -0.03627 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.05246 0.00000 + 3 3S 0.00000 0.00000 0.00000 -2.48482 0.00000 + 4 4S 0.00000 0.00000 0.00000 3.31462 0.00000 + 5 5S 0.00000 0.00000 0.00000 -1.11912 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.17666 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 1.46573 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -1.34704 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.46783 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.30134 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 -0.30177 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.01608 0.00000 0.00000 + 22 10D-2 0.00000 -0.30177 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 1.22109 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 1.22282 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.06516 0.00000 0.00000 + 27 11D-2 0.00000 1.22282 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T1U)--V (T1U)--V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.16299 0.16299 0.38279 0.38279 0.38279 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY -0.17666 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 -0.17666 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 1.46573 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 1.46573 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY -1.34704 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 -1.34704 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.46783 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.46783 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 1.61883 0.00000 + 20 10D-1 0.00000 0.00000 1.61883 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 1.61883 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -1.10290 0.00000 + 25 11D-1 0.00000 0.00000 -1.10290 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.10290 + 26 27 + (EG)--V (EG)--V + Eigenvalues -- 0.38279 0.38279 + 1 1 Na 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4S 0.00000 0.00000 + 5 5S 0.00000 0.00000 + 6 6PX 0.00000 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 + 9 7PX 0.00000 0.00000 + 10 7PY 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 + 15 9PX 0.00000 0.00000 + 16 9PY 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 1.61883 0.00386 + 19 10D+1 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 + 21 10D+2 -0.00386 1.61883 + 22 10D-2 0.00000 0.00000 + 23 11D 0 -1.10290 -0.00263 + 24 11D+1 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 + 26 11D+2 0.00263 -1.10290 + 27 11D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06667 + 2 2S -0.27057 1.09975 + 3 3S 0.01889 -0.10369 0.38375 + 4 4S 0.01837 -0.09064 0.26250 0.17993 + 5 5S -0.00054 0.00155 0.00359 0.00241 0.00004 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99758 + 7 6PY 0.00000 0.99758 + 8 6PZ 0.00000 0.00000 0.99758 + 9 7PX 0.00841 0.00000 0.00000 0.00007 + 10 7PY 0.00000 0.00841 0.00000 0.00000 0.00007 + 11 7PZ 0.00000 0.00000 0.00841 0.00000 0.00000 + 12 8PX -0.00269 0.00000 0.00000 -0.00002 0.00000 + 13 8PY 0.00000 -0.00269 0.00000 0.00000 -0.00002 + 14 8PZ 0.00000 0.00000 -0.00269 0.00000 0.00000 + 15 9PX 0.00083 0.00000 0.00000 0.00001 0.00000 + 16 9PY 0.00000 0.00083 0.00000 0.00000 0.00001 + 17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00007 + 12 8PX 0.00000 0.00001 + 13 8PY 0.00000 0.00000 0.00001 + 14 8PZ -0.00002 0.00000 0.00000 0.00001 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06530 + 2 2S -0.26352 1.06328 + 3 3S -0.00397 0.01457 0.00020 + 4 4S 0.00272 -0.00965 -0.00013 0.00009 + 5 5S -0.00075 0.00265 0.00004 -0.00002 0.00001 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99758 + 7 6PY 0.00000 0.99758 + 8 6PZ 0.00000 0.00000 0.99758 + 9 7PX 0.00841 0.00000 0.00000 0.00007 + 10 7PY 0.00000 0.00841 0.00000 0.00000 0.00007 + 11 7PZ 0.00000 0.00000 0.00841 0.00000 0.00000 + 12 8PX -0.00269 0.00000 0.00000 -0.00002 0.00000 + 13 8PY 0.00000 -0.00269 0.00000 0.00000 -0.00002 + 14 8PZ 0.00000 0.00000 -0.00269 0.00000 0.00000 + 15 9PX 0.00083 0.00000 0.00000 0.00001 0.00000 + 16 9PY 0.00000 0.00083 0.00000 0.00000 0.00001 + 17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00007 + 12 8PX 0.00000 0.00001 + 13 8PY 0.00000 0.00000 0.00001 + 14 8PZ -0.00002 0.00000 0.00000 0.00001 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.13197 + 2 2S -0.13244 2.16303 + 3 3S 0.00005 -0.01486 0.38395 + 4 4S 0.00042 -0.01700 0.23026 0.18002 + 5 5S -0.00001 0.00031 0.00189 0.00188 0.00005 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.99515 + 7 6PY 0.00000 1.99515 + 8 6PZ 0.00000 0.00000 1.99515 + 9 7PX 0.00260 0.00000 0.00000 0.00014 + 10 7PY 0.00000 0.00260 0.00000 0.00000 0.00014 + 11 7PZ 0.00000 0.00000 0.00260 0.00000 0.00000 + 12 8PX -0.00024 0.00000 0.00000 -0.00003 0.00000 + 13 8PY 0.00000 -0.00024 0.00000 0.00000 -0.00003 + 14 8PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 + 15 9PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00002 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00014 + 12 8PX 0.00000 0.00001 + 13 8PY 0.00000 0.00000 0.00001 + 14 8PZ -0.00003 0.00000 0.00000 0.00001 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99999 1.00000 0.99999 0.00000 + 2 2S 1.99904 1.00012 0.99892 0.00119 + 3 3S 0.60128 0.59876 0.00252 0.59624 + 4 4S 0.39558 0.39721 -0.00163 0.39884 + 5 5S 0.00411 0.00392 0.00019 0.00372 + 6 6PX 1.99753 0.99876 0.99876 0.00000 + 7 6PY 1.99753 0.99876 0.99876 0.00000 + 8 6PZ 1.99753 0.99876 0.99876 0.00000 + 9 7PX 0.00271 0.00136 0.00136 0.00000 + 10 7PY 0.00271 0.00136 0.00136 0.00000 + 11 7PZ 0.00271 0.00136 0.00136 0.00000 + 12 8PX -0.00026 -0.00013 -0.00013 0.00000 + 13 8PY -0.00026 -0.00013 -0.00013 0.00000 + 14 8PZ -0.00026 -0.00013 -0.00013 0.00000 + 15 9PX 0.00002 0.00001 0.00001 0.00000 + 16 9PY 0.00002 0.00001 0.00001 0.00000 + 17 9PZ 0.00002 0.00001 0.00001 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Na 11.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Na 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 1.000000 + Electronic spatial extent (au): = 27.1814 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1866 YY= -12.1866 ZZ= -12.1866 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -57.4479 YYYY= -57.4479 ZZZZ= -57.4479 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -19.1493 XXZZ= -19.1493 YYZZ= -19.1493 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.897079965575D+02 KE= 1.618420824330D+02 + Symmetry AG KE= 1.265009686977D+02 + Symmetry B1G KE= 6.902314439594D-62 + Symmetry B2G KE= 7.952088899975D-62 + Symmetry B3G KE= 5.445124398316D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.178037124509D+01 + Symmetry B2U KE= 1.178037124509D+01 + Symmetry B3U KE= 1.178037124509D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -40.479933 56.271926 + 2 (A1G)--O -2.800683 6.843674 + 3 (T1U)--O -1.519457 5.890186 + 4 (T1U)--O -1.519457 5.890186 + 5 (T1U)--O -1.519457 5.890186 + 6 (A1G)--O -0.182078 0.269768 + 7 (T1U)--V 0.010450 0.019243 + 8 (T1U)--V 0.010450 0.019243 + 9 (T1U)--V 0.010450 0.019243 + 10 (A1G)--V 0.018639 0.038393 + 11 (T1U)--V 0.037395 0.086932 + 12 (T1U)--V 0.037395 0.086932 + 13 (T1U)--V 0.037395 0.086932 + 14 (EG)--V 0.128207 0.146050 + 15 (T2G)--V 0.128207 0.146050 + 16 (T2G)--V 0.128207 0.146050 + 17 (T2G)--V 0.128207 0.146050 + 18 (EG)--V 0.128207 0.146050 + 19 (A1G)--V 0.148398 0.262070 + 20 (T1U)--V 0.162988 0.410460 + 21 (T1U)--V 0.162988 0.410460 + 22 (T1U)--V 0.162988 0.410460 + 23 (T2G)--V 0.382793 0.464405 + 24 (T2G)--V 0.382793 0.464405 + 25 (T2G)--V 0.382793 0.464405 + 26 (EG)--V 0.382793 0.464405 + 27 (EG)--V 0.382793 0.464405 + Total kinetic energy from orbitals= 1.621118505252D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.51728 611.95885 218.36213 204.12750 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:15:28 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Na1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530403\ + MP2=-161.8543383\MP3=-161.8543216\PUHF=-161.8530403\PMP2-0=-161.854338 + 3\MP4SDQ=-161.8543667\CCSD=-161.8543702\CCSD(T)=-161.8543966\RMSD=6.45 + 8e-10\PG=OH [O(Na1)]\\@ + + + MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. + RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. + I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. + Job cpu time: 0 days 0 hours 0 minutes 20.5 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:15:28 2019. diff --git a/G09/Small_core/Atoms/avdz/O.g09_zmat b/G09/Small_core/Atoms/avdz/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Small_core/Atoms/avdz/O.inp b/G09/Small_core/Atoms/avdz/O.inp new file mode 100644 index 0000000..a4043a5 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/O.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Small_core/Atoms/avdz/O.out b/G09/Small_core/Atoms/avdz/O.out new file mode 100644 index 0000000..ea9973c --- /dev/null +++ b/G09/Small_core/Atoms/avdz/O.out @@ -0,0 +1,1100 @@ + Entering Gaussian System, Link 0=g09 + Input=O.inp + Output=O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34091.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34092. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:15:28 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Fri Apr 5 14:15:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:15:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 25 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.3320000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 23 basis functions, 43 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:15:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 2.78D-01 NBF= 8 2 2 2 0 3 3 3 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3 + Leave Link 302 at Fri Apr 5 14:15:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:15:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.6017984169223 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) + (T2G) (EG) + Leave Link 401 at Fri Apr 5 14:15:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=891095. + IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322 + LenX= 33519322 LenY= 33518256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7780060205507 + DIIS: error= 5.16D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7780060205507 IErMin= 1 ErrMin= 5.16D-02 + ErrMax= 5.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-02 BMatP= 3.01D-02 + IDIUse=3 WtCom= 4.84D-01 WtEn= 5.16D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.396 Goal= None Shift= 0.000 + GapD= 0.396 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.36D-03 MaxDP=8.30D-02 OVMax= 1.21D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7811754952635 Delta-E= -0.003169474713 Rises=F Damp=T + DIIS: error= 2.40D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.7811754952635 IErMin= 2 ErrMin= 2.40D-02 + ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-03 BMatP= 3.01D-02 + IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01 + Coeff-Com: -0.715D-01 0.107D+01 + Coeff-En: 0.383D+00 0.617D+00 + Coeff: 0.376D-01 0.962D+00 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=4.19D-03 MaxDP=5.19D-02 DE=-3.17D-03 OVMax= 1.22D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7843818177964 Delta-E= -0.003206322533 Rises=F Damp=F + DIIS: error= 2.18D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.7843818177964 IErMin= 3 ErrMin= 2.18D-02 + ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-03 BMatP= 5.92D-03 + IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01 + Coeff-Com: -0.274D+00 0.604D+00 0.670D+00 + Coeff-En: 0.000D+00 0.362D+00 0.638D+00 + Coeff: -0.214D+00 0.551D+00 0.663D+00 + Gap= 0.369 Goal= None Shift= 0.000 + RMSDP=3.14D-03 MaxDP=3.95D-02 DE=-3.21D-03 OVMax= 5.03D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7903668327248 Delta-E= -0.005985014928 Rises=F Damp=F + DIIS: error= 6.62D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.7903668327248 IErMin= 4 ErrMin= 6.62D-03 + ErrMax= 6.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 4.50D-03 + IDIUse=3 WtCom= 9.34D-01 WtEn= 6.62D-02 + Coeff-Com: -0.102D+00 0.223D+00 0.216D-01 0.858D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.953D-01 0.208D+00 0.201D-01 0.867D+00 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=6.94D-04 MaxDP=8.33D-03 DE=-5.99D-03 OVMax= 1.14D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7908325066041 Delta-E= -0.000465673879 Rises=F Damp=F + DIIS: error= 3.16D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.7908325066041 IErMin= 5 ErrMin= 3.16D-03 + ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-05 BMatP= 3.68D-04 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 + Coeff-Com: -0.519D-01 0.951D-01 0.157D+00-0.967D+00 0.177D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.502D-01 0.921D-01 0.152D+00-0.936D+00 0.174D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.97D-04 MaxDP=3.79D-03 DE=-4.66D-04 OVMax= 4.61D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7909320550943 Delta-E= -0.000099548490 Rises=F Damp=F + DIIS: error= 1.38D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.7909320550943 IErMin= 6 ErrMin= 1.38D-03 + ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 8.29D-05 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 + Coeff-Com: 0.415D-02-0.489D-02-0.387D-01-0.135D+00-0.357D-01 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.409D-02-0.482D-02-0.381D-01-0.133D+00-0.352D-01 0.121D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=2.94D-04 MaxDP=3.65D-03 DE=-9.95D-05 OVMax= 4.86D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7909584088930 Delta-E= -0.000026353799 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.7909584088930 IErMin= 7 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.64D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: 0.319D-03-0.994D-03 0.213D-02 0.831D-01-0.124D+00-0.766D-01 + Coeff-Com: 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.318D-03-0.993D-03 0.213D-02 0.830D-01-0.124D+00-0.765D-01 + Coeff: 0.112D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=2.50D-05 MaxDP=3.05D-04 DE=-2.64D-05 OVMax= 3.76D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7909586262260 Delta-E= -0.000000217333 Rises=F Damp=F + DIIS: error= 8.49D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -74.7909586262260 IErMin= 8 ErrMin= 8.49D-06 + ErrMax= 8.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 1.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.255D-03 0.450D-03-0.410D-02 0.112D-01-0.167D-01 + Coeff-Com: -0.742D-01 0.108D+01 + Coeff: 0.113D-03-0.255D-03 0.450D-03-0.410D-02 0.112D-01-0.167D-01 + Coeff: -0.742D-01 0.108D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=7.35D-07 MaxDP=7.29D-06 DE=-2.17D-07 OVMax= 1.06D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7909586268591 Delta-E= -0.000000000633 Rises=F Damp=F + DIIS: error= 3.51D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -74.7909586268591 IErMin= 9 ErrMin= 3.51D-06 + ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 6.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-04-0.434D-04-0.685D-04 0.104D-02-0.193D-02 0.245D-02 + Coeff-Com: 0.879D-02-0.116D+00 0.111D+01 + Coeff: 0.223D-04-0.434D-04-0.685D-04 0.104D-02-0.193D-02 0.245D-02 + Coeff: 0.879D-02-0.116D+00 0.111D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=5.33D-07 MaxDP=6.71D-06 DE=-6.33D-10 OVMax= 8.98D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7909586270124 Delta-E= -0.000000000153 Rises=F Damp=F + DIIS: error= 6.29D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -74.7909586270124 IErMin=10 ErrMin= 6.29D-07 + ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-12 BMatP= 1.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D-05-0.254D-05 0.814D-06-0.621D-04 0.112D-03-0.170D-04 + Coeff-Com: -0.107D-02 0.139D-01-0.216D+00 0.120D+01 + Coeff: 0.127D-05-0.254D-05 0.814D-06-0.621D-04 0.112D-03-0.170D-04 + Coeff: -0.107D-02 0.139D-01-0.216D+00 0.120D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=1.42D-06 DE=-1.53D-10 OVMax= 1.89D-06 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7909586270177 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.89D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -74.7909586270177 IErMin=11 ErrMin= 3.89D-08 + ErrMax= 3.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 3.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-06-0.379D-06-0.659D-06 0.387D-05-0.728D-05 0.181D-04 + Coeff-Com: -0.758D-05-0.368D-03 0.877D-02-0.712D-01 0.106D+01 + Coeff: 0.202D-06-0.379D-06-0.659D-06 0.387D-05-0.728D-05 0.181D-04 + Coeff: -0.758D-05-0.368D-03 0.877D-02-0.712D-01 0.106D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=6.44D-09 MaxDP=8.08D-08 DE=-5.23D-12 OVMax= 1.07D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.7909586270 A.U. after 11 cycles + NFock= 11 Conv=0.64D-08 -V/T= 2.0005 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.475135129517D+01 PE=-1.779303831754D+02 EE= 2.838807325322D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 14:15:30 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 23 NOA= 5 NOB= 3 NVA= 18 NVB= 20 + Singles contribution to E2= -0.3884693298D-02 + Leave Link 801 at Fri Apr 5 14:15:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33380028 + LASXX= 3250 LTotXX= 3250 LenRXX= 3250 + LTotAB= 4131 MaxLAS= 37375 LenRXY= 37375 + NonZer= 41860 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 761521 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33380028 + LASXX= 2131 LTotXX= 2131 LenRXX= 22425 + LTotAB= 1646 MaxLAS= 22425 LenRXY= 1646 + NonZer= 25116 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744967 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5885934237D-02 E2= -0.2524117442D-01 + alpha-beta T2 = 0.1996558308D-01 E2= -0.8486135114D-01 + beta-beta T2 = 0.9162017088D-03 E2= -0.3731449055D-02 + ANorm= 0.1014066316D+01 + E2 = -0.1177186679D+00 EUMP2 = -0.74908677294930D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74790958627D+02 E(PMP2)= -0.74908677295D+02 + Leave Link 804 at Fri Apr 5 14:15:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.15972379D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.4242706D-03 conv= 1.00D-05. + RLE energy= -0.1162769584 + E3= -0.14515819D-01 EROMP3= -0.74923193114D+02 + E4(SDQ)= -0.18255008D-02 ROMP4(SDQ)= -0.74925018615D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11625769 E(Corr)= -74.907216315 + NORM(A)= 0.10136456D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 9.1248089D-02 conv= 1.00D-05. + RLE energy= -0.1181849787 + DE(Corr)= -0.13052757 E(CORR)= -74.921486194 Delta=-1.43D-02 + NORM(A)= 0.10141394D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 8.2573539D-02 conv= 1.00D-05. + RLE energy= -0.1210910231 + DE(Corr)= -0.13089749 E(CORR)= -74.921856120 Delta=-3.70D-04 + NORM(A)= 0.10150289D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.8165127D-02 conv= 1.00D-05. + RLE energy= -0.1842328295 + DE(Corr)= -0.13153850 E(CORR)= -74.922497124 Delta=-6.41D-04 + NORM(A)= 0.10537986D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.5571721D-01 conv= 1.00D-05. + RLE energy= -0.1356675396 + DE(Corr)= -0.14484054 E(CORR)= -74.935799167 Delta=-1.33D-02 + NORM(A)= 0.10206697D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.0676682D-03 conv= 1.00D-05. + RLE energy= -0.1344837188 + DE(Corr)= -0.13472356 E(CORR)= -74.925682186 Delta= 1.01D-02 + NORM(A)= 0.10202388D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 7.2213602D-04 conv= 1.00D-05. + RLE energy= -0.1345271462 + DE(Corr)= -0.13451026 E(CORR)= -74.925468886 Delta= 2.13D-04 + NORM(A)= 0.10202792D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.7883088D-04 conv= 1.00D-05. + RLE energy= -0.1345213550 + DE(Corr)= -0.13452615 E(CORR)= -74.925484777 Delta=-1.59D-05 + NORM(A)= 0.10202756D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.2639650D-05 conv= 1.00D-05. + RLE energy= -0.1345244760 + DE(Corr)= -0.13452387 E(CORR)= -74.925482499 Delta= 2.28D-06 + NORM(A)= 0.10202770D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.0592240D-05 conv= 1.00D-05. + RLE energy= -0.1345247427 + DE(Corr)= -0.13452457 E(CORR)= -74.925483201 Delta=-7.03D-07 + NORM(A)= 0.10202773D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.2747362D-06 conv= 1.00D-05. + RLE energy= -0.1345248102 + DE(Corr)= -0.13452479 E(CORR)= -74.925483420 Delta=-2.19D-07 + NORM(A)= 0.10202773D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.4351971D-06 conv= 1.00D-05. + RLE energy= -0.1345247730 + DE(Corr)= -0.13452479 E(CORR)= -74.925483416 Delta= 4.42D-09 + NORM(A)= 0.10202773D+01 + CI/CC converged in 12 iterations to DelEn= 4.42D-09 Conv= 1.00D-07 ErrA1= 1.44D-06 Conv= 1.00D-05 + Largest amplitude= 4.33D-02 + Time for triples= 8.23 seconds. + T4(CCSD)= -0.20018530D-02 + T5(CCSD)= 0.12181006D-03 + CCSD(T)= -0.74927363459D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:18:03 2019, MaxMem= 33554432 cpu: 13.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B) + (?A) (?A) (?A) (?B) (EG) (T2G) (T2G) (T2G) (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.71801 -1.40904 -0.70288 -0.70288 -0.60651 + Alpha virt. eigenvalues -- 0.18034 0.18400 0.18400 0.19699 0.91648 + Alpha virt. eigenvalues -- 0.91648 0.94357 0.94357 0.95203 1.24571 + Alpha virt. eigenvalues -- 1.24571 1.30709 1.71427 3.38901 3.38901 + Alpha virt. eigenvalues -- 3.44999 3.44999 3.47062 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -20.71801 -1.40904 -0.70288 -0.70288 -0.60651 + 1 1 O 1S 0.99741 -0.22903 0.00000 0.00000 0.00000 + 2 2S 0.01432 0.51489 0.00000 0.00000 0.00000 + 3 3S -0.00422 0.55507 0.00000 0.00000 0.00000 + 4 4S 0.00114 0.01785 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.70571 0.00000 + 6 5PY 0.00000 0.00000 0.67017 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70571 + 8 6PX 0.00000 0.00000 0.00000 0.42835 0.00000 + 9 6PY 0.00000 0.00000 0.45212 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.42835 + 11 7PX 0.00000 0.00000 0.00000 0.02220 0.00000 + 12 7PY 0.00000 0.00000 0.05705 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.02220 + 14 8D 0 -0.00016 -0.00020 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00027 -0.00035 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00001 -0.00193 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00002 -0.00335 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.18034 0.18400 0.18400 0.19699 0.91648 + 1 1 O 1S 0.07594 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.07773 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.84649 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.42116 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.14821 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.17707 0.00000 + 7 5PZ 0.00000 0.00000 -0.14821 0.00000 0.00000 + 8 6PX 0.00000 -0.34272 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.36389 0.00000 + 10 6PZ 0.00000 0.00000 -0.34272 0.00000 0.00000 + 11 7PX 0.00000 1.14013 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.13910 0.00000 + 13 7PZ 0.00000 0.00000 1.14013 0.00000 0.00000 + 14 8D 0 -0.00215 0.00000 0.00000 0.00000 -0.02132 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00372 0.00000 0.00000 0.00000 0.01231 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00452 0.00000 0.00000 0.00000 0.87679 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00782 0.00000 0.00000 0.00000 -0.50622 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (T2G)--V V V + Eigenvalues -- 0.91648 0.94357 0.94357 0.95203 1.24571 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.00049 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.02775 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.04688 0.00000 + 4 4S 0.00000 0.00000 0.00000 -0.02386 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.93953 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.32061 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.50729 + 14 8D 0 0.00000 0.00000 0.00000 -0.01252 0.00000 + 15 8D+1 -0.02461 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.02494 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.02169 0.00000 + 18 8D-2 0.00000 0.00000 -0.02494 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.50624 0.00000 + 20 9D+1 1.01243 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 1.01259 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.87683 0.00000 + 23 9D-2 0.00000 0.00000 1.01259 0.00000 0.00000 + 16 17 18 19 20 + V V V (EG)--V (T2G)--V + Eigenvalues -- 1.24571 1.30709 1.71427 3.38901 3.38901 + 1 1 O 1S 0.00000 0.00000 0.04603 0.00000 0.00000 + 2 2S 0.00000 0.00000 -1.77493 0.00000 0.00000 + 3 3S 0.00000 0.00000 2.26606 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.82552 0.00000 0.00000 + 5 5PX -0.93953 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.96032 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 1.32061 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 1.30695 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.50729 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.50687 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.00331 1.00954 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.16571 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00574 -0.58286 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00692 -0.50085 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.57833 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.01198 0.28916 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 3.44999 3.44999 3.47062 + 1 1 O 1S 0.00000 0.00000 0.00072 + 2 2S 0.00000 0.00000 -0.01079 + 3 3S 0.00000 0.00000 0.01096 + 4 4S 0.00000 0.00000 0.00004 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.58284 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 1.16570 0.00000 + 17 8D+2 0.00000 0.00000 1.00950 + 18 8D-2 1.16570 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.28901 + 20 9D+1 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.57805 0.00000 + 22 9D+2 0.00000 0.00000 -0.50058 + 23 9D-2 -0.57805 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04728 + 2 2S -0.10364 0.26531 + 3 3S -0.13134 0.28574 0.30812 + 4 4S -0.00295 0.00921 0.00990 0.00032 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.49802 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30229 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.01566 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00011 -0.00011 -0.00011 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00019 -0.00018 -0.00019 -0.00001 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00043 -0.00100 -0.00107 -0.00003 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00075 -0.00172 -0.00186 -0.00006 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.44913 + 7 5PZ 0.00000 0.49802 + 8 6PX 0.00000 0.00000 0.18348 + 9 6PY 0.30300 0.00000 0.00000 0.20441 + 10 6PZ 0.00000 0.30229 0.00000 0.00000 0.18348 + 11 7PX 0.00000 0.00000 0.00951 0.00000 0.00000 + 12 7PY 0.03823 0.00000 0.00000 0.02579 0.00000 + 13 7PZ 0.00000 0.01566 0.00000 0.00000 0.00951 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00049 + 12 7PY 0.00000 0.00325 + 13 7PZ 0.00000 0.00000 0.00049 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00001 + 23 9D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04728 + 2 2S -0.10364 0.26531 + 3 3S -0.13134 0.28574 0.30812 + 4 4S -0.00295 0.00921 0.00990 0.00032 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00011 -0.00011 -0.00011 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00019 -0.00018 -0.00019 -0.00001 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00043 -0.00100 -0.00107 -0.00003 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00075 -0.00172 -0.00186 -0.00006 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.44913 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.30300 0.00000 0.00000 0.20441 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.03823 0.00000 0.00000 0.02579 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00325 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00001 + 23 9D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09455 + 2 2S -0.04667 0.53063 + 3 3S -0.04828 0.45273 0.61624 + 4 4S -0.00041 0.00714 0.01445 0.00064 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.49802 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15153 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00205 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.89826 + 7 5PZ 0.00000 0.49802 + 8 6PX 0.00000 0.00000 0.18348 + 9 6PY 0.30377 0.00000 0.00000 0.40882 + 10 6PZ 0.00000 0.15153 0.00000 0.00000 0.18348 + 11 7PX 0.00000 0.00000 0.00543 0.00000 0.00000 + 12 7PY 0.01000 0.00000 0.00000 0.02944 0.00000 + 13 7PZ 0.00000 0.00205 0.00000 0.00000 0.00543 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00049 + 12 7PY 0.00000 0.00651 + 13 7PZ 0.00000 0.00000 0.00049 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00001 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00002 + 23 9D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99918 0.99959 0.99959 0.00000 + 2 2S 0.94383 0.47191 0.47191 0.00000 + 3 3S 1.03514 0.51757 0.51757 0.00000 + 4 4S 0.02182 0.01091 0.01091 0.00000 + 5 5PX 0.65160 0.65160 0.00000 0.65160 + 6 5PY 1.21202 0.60601 0.60601 0.00000 + 7 5PZ 0.65160 0.65160 0.00000 0.65160 + 8 6PX 0.34044 0.34044 0.00000 0.34044 + 9 6PY 0.74203 0.37102 0.37102 0.00000 + 10 6PZ 0.34044 0.34044 0.00000 0.34044 + 11 7PX 0.00797 0.00797 0.00000 0.00797 + 12 7PY 0.04595 0.02297 0.02297 0.00000 + 13 7PZ 0.00797 0.00797 0.00000 0.00797 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00001 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00002 0.00001 0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 11.2971 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.6302 YY= -5.9346 ZZ= -4.6302 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4348 YY= -0.8696 ZZ= 0.4348 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.0932 YYYY= -5.0322 ZZZZ= -3.0932 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.3542 XXZZ= -1.0311 YYZZ= -1.3542 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.779303829671D+02 KE= 7.475135129517D+01 + Symmetry AG KE= 6.464098774516D+01 + Symmetry B1G KE= 2.405641894161D-37 + Symmetry B2G KE=-5.953382669400D-54 + Symmetry B3G KE= 2.405641894161D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 2.621979829140D+00 + Symmetry B2U KE= 4.866403891725D+00 + Symmetry B3U KE= 2.621979829140D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.718007 29.223726 + 2 (A1G)--O -1.409039 3.096768 + 3 O -0.702882 2.433202 + 4 O -0.702882 2.621980 + 5 O -0.606512 2.621980 + 6 V 0.180338 0.483536 + 7 V 0.184001 0.318655 + 8 V 0.184001 0.318655 + 9 V 0.196995 0.374160 + 10 V 0.916482 1.147063 + 11 (T2G)--V 0.916482 1.147063 + 12 (T2G)--V 0.943570 1.146889 + 13 (T2G)--V 0.943570 1.146889 + 14 V 0.952033 1.147239 + 15 V 1.245712 3.507266 + 16 V 1.245712 3.507266 + 17 V 1.307093 3.640539 + 18 V 1.714274 4.206432 + 19 (EG)--V 3.389006 4.765919 + 20 (T2G)--V 3.389006 4.765919 + 21 (T2G)--V 3.449995 4.766092 + 22 (T2G)--V 3.449995 4.766092 + 23 (EG)--V 3.470621 4.766072 + Total kinetic energy from orbitals= 7.999531095345D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.965189 -3.930379 1.965189 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9304 284.399 101.481 94.865 0.0000 1.0000 0.0000 + 1 O(17) Bbb 1.9652 -142.200 -50.740 -47.433 0.0000 0.0000 1.0000 + Bcc 1.9652 -142.200 -50.740 -47.433 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:18:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\O1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,3\O\\Version=ES64L-G09RevD.01\HF=-74.7909586\MP2=-74.9086773 + \MP3=-74.9231931\PUHF=-74.7909586\PMP2-0=-74.9086773\MP4SDQ=-74.925018 + 6\CCSD=-74.9254834\CCSD(T)=-74.9273635\RMSD=6.437e-09\PG=OH [O(O1)]\\@ + + + WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT + ANYTHING. + T. A. EDISON. + Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:18:04 2019. diff --git a/G09/Small_core/Atoms/avdz/P.g09_zmat b/G09/Small_core/Atoms/avdz/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Small_core/Atoms/avdz/P.inp b/G09/Small_core/Atoms/avdz/P.inp new file mode 100644 index 0000000..75ce25d --- /dev/null +++ b/G09/Small_core/Atoms/avdz/P.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Small_core/Atoms/avdz/P.out b/G09/Small_core/Atoms/avdz/P.out new file mode 100644 index 0000000..06935db --- /dev/null +++ b/G09/Small_core/Atoms/avdz/P.out @@ -0,0 +1,1220 @@ + Entering Gaussian System, Link 0=g09 + Input=P.inp + Output=P.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34102.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34103. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:18:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + P + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 31 + AtmWgt= 30.9737634 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 1.1316000 + AtZNuc= 15.0000000 + Leave Link 101 at Fri Apr 5 14:18:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry P(4) + Framework group OH[O(P)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:18:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 53 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4170000000D-01 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.3430000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.3730000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1130000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 4 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 4 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:18:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T EigKep= 1.40D-01 NBF= 9 2 2 2 0 4 4 4 + NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 + Leave Link 302 at Fri Apr 5 14:18:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:18:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.214427695930 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) + (EG) (EG) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Apr 5 14:18:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. + IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 + LenX= 33508436 LenY= 33507154 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -340.697509873612 + DIIS: error= 3.80D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -340.697509873612 IErMin= 1 ErrMin= 3.80D-02 + ErrMax= 3.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 2.49D-02 + IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.211 Goal= None Shift= 0.000 + GapD= 0.211 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.99D-03 MaxDP=6.82D-02 OVMax= 4.99D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -340.701511258431 Delta-E= -0.004001384819 Rises=F Damp=T + DIIS: error= 1.82D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -340.701511258431 IErMin= 2 ErrMin= 1.82D-02 + ErrMax= 1.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-03 BMatP= 2.49D-02 + IDIUse=3 WtCom= 8.18D-01 WtEn= 1.82D-01 + Coeff-Com: -0.444D+00 0.144D+01 + Coeff-En: 0.242D+00 0.758D+00 + Coeff: -0.319D+00 0.132D+01 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=6.62D-03 MaxDP=5.91D-02 DE=-4.00D-03 OVMax= 3.58D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -340.699123001773 Delta-E= 0.002388256658 Rises=F Damp=F + DIIS: error= 1.49D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -340.701511258431 IErMin= 3 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-03 BMatP= 5.62D-03 + IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 + Coeff-Com: -0.436D+00 0.877D+00 0.559D+00 + Coeff-En: 0.000D+00 0.584D+00 0.416D+00 + Coeff: -0.371D+00 0.833D+00 0.538D+00 + Gap= 0.203 Goal= None Shift= 0.000 + RMSDP=4.68D-03 MaxDP=4.27D-02 DE= 2.39D-03 OVMax= 1.03D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -340.708574555045 Delta-E= -0.009451553272 Rises=F Damp=F + DIIS: error= 4.83D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.708574555045 IErMin= 4 ErrMin= 4.83D-03 + ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-04 BMatP= 4.13D-03 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02 + Coeff-Com: -0.485D+00 0.973D+00 0.671D+00-0.159D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.461D+00 0.926D+00 0.639D+00-0.103D+00 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=3.92D-04 MaxDP=3.61D-03 DE=-9.45D-03 OVMax= 4.01D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -340.708152639311 Delta-E= 0.000421915734 Rises=F Damp=F + DIIS: error= 5.64D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -340.708574555045 IErMin= 4 ErrMin= 4.83D-03 + ErrMax= 5.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-04 BMatP= 4.34D-04 + IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01 + Large coefficients: NSaved= 5 BigCof= 32.27 CofMax= 10.00 Det=-2.57D-09 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 16.55 CofMax= 10.00 Det=-9.44D-08 + Inversion failed. Reducing to 3 matrices. + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.114D-01 0.667D+01-0.568D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.114D-01 0.667D+01-0.568D+01 + Gap= 0.199 Goal= None Shift= 0.000 + RMSDP=3.03D-03 MaxDP=2.76D-02 DE= 4.22D-04 OVMax= 2.06D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -340.709811955534 Delta-E= -0.001659316224 Rises=F Damp=F + DIIS: error= 2.35D-04 at cycle 6 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.709811955534 IErMin= 4 ErrMin= 2.35D-04 + ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 4.34D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Coeff-Com: -0.570D-02 0.123D+00-0.100D+00 0.983D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.568D-02 0.123D+00-0.998D-01 0.983D+00 + Gap= 0.200 Goal= None Shift= 0.000 + RMSDP=1.13D-04 MaxDP=1.41D-03 DE=-1.66D-03 OVMax= 1.55D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -340.709814005362 Delta-E= -0.000002049828 Rises=F Damp=F + DIIS: error= 5.24D-05 at cycle 7 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -340.709814005362 IErMin= 5 ErrMin= 5.24D-05 + ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 1.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.528D-03-0.234D+00 0.204D+00-0.534D-01 0.108D+01 + Coeff: 0.528D-03-0.234D+00 0.204D+00-0.534D-01 0.108D+01 + Gap= 0.200 Goal= None Shift= 0.000 + RMSDP=2.11D-05 MaxDP=2.84D-04 DE=-2.05D-06 OVMax= 9.72D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -340.709814073896 Delta-E= -0.000000068533 Rises=F Damp=F + DIIS: error= 6.20D-06 at cycle 8 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -340.709814073896 IErMin= 6 ErrMin= 6.20D-06 + ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 3.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.946D-04 0.247D-01-0.230D-01 0.114D-01-0.158D+00 0.115D+01 + Coeff: -0.946D-04 0.247D-01-0.230D-01 0.114D-01-0.158D+00 0.115D+01 + Gap= 0.200 Goal= None Shift= 0.000 + RMSDP=4.51D-06 MaxDP=4.00D-05 DE=-6.85D-08 OVMax= 1.52D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -340.709814076532 Delta-E= -0.000000002636 Rises=F Damp=F + DIIS: error= 9.28D-07 at cycle 9 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -340.709814076532 IErMin= 7 ErrMin= 9.28D-07 + ErrMax= 9.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 9.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-04-0.402D-03 0.654D-03-0.204D-02 0.126D-01-0.706D-01 + Coeff-Com: 0.106D+01 + Coeff: 0.115D-04-0.402D-03 0.654D-03-0.204D-02 0.126D-01-0.706D-01 + Coeff: 0.106D+01 + Gap= 0.200 Goal= None Shift= 0.000 + RMSDP=7.11D-07 MaxDP=6.60D-06 DE=-2.64D-09 OVMax= 2.68D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -340.709814076594 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 9.85D-08 at cycle 10 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -340.709814076594 IErMin= 8 ErrMin= 9.85D-08 + ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 2.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.372D-06-0.116D-03 0.820D-04 0.919D-04-0.898D-04-0.609D-02 + Coeff-Com: -0.323D-01 0.104D+01 + Coeff: -0.372D-06-0.116D-03 0.820D-04 0.919D-04-0.898D-04-0.609D-02 + Coeff: -0.323D-01 0.104D+01 + Gap= 0.200 Goal= None Shift= 0.000 + RMSDP=6.27D-08 MaxDP=5.62D-07 DE=-6.18D-11 OVMax= 1.43D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -340.709814076594 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.42D-09 at cycle 11 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -340.709814076594 IErMin= 9 ErrMin= 2.42D-09 + ErrMax= 2.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-16 BMatP= 2.16D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D-08 0.168D-05-0.962D-06-0.124D-05 0.215D-05 0.100D-03 + Coeff-Com: -0.227D-04-0.845D-02 0.101D+01 + Coeff: 0.443D-08 0.168D-05-0.962D-06-0.124D-05 0.215D-05 0.100D-03 + Coeff: -0.227D-04-0.845D-02 0.101D+01 + Gap= 0.200 Goal= None Shift= 0.000 + RMSDP=1.46D-09 MaxDP=1.32D-08 DE=-1.71D-13 OVMax= 1.83D-09 + + SCF Done: E(ROHF) = -340.709814077 A.U. after 11 cycles + NFock= 11 Conv=0.15D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 3.406860843493D+02 PE=-8.121406872859D+02 EE= 1.307447888600D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Apr 5 14:18:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.16D-06 + Largest core mixing into a valence orbital is 4.90D-06 + Largest valence mixing into a core orbital is 6.96D-06 + Largest core mixing into a valence orbital is 5.56D-06 + Range of M.O.s used for correlation: 2 27 + NBasis= 27 NAE= 9 NBE= 6 NFC= 1 NFV= 0 + NROrb= 26 NOA= 8 NOB= 5 NVA= 18 NVB= 21 + Singles contribution to E2= -0.1032590294D-03 + Leave Link 801 at Fri Apr 5 14:18:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33364619 + LASXX= 6850 LTotXX= 6850 LenRXX= 6850 + LTotAB= 8748 MaxLAS= 90480 LenRXY= 90480 + NonZer= 99216 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 818226 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33364619 + LASXX= 4852 LTotXX= 4852 LenRXX= 56550 + LTotAB= 2865 MaxLAS= 56550 LenRXY= 2865 + NonZer= 62010 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 780311 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1067576724D-01 E2= -0.1970098229D-01 + alpha-beta T2 = 0.2795022977D-01 E2= -0.5252720145D-01 + beta-beta T2 = 0.1217323484D-03 E2= -0.1233543270D-02 + ANorm= 0.1019250505D+01 + E2 = -0.7356498603D-01 EUMP2 = -0.34078337906263D+03 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.34070981408D+03 E(PMP2)= -0.34078337906D+03 + Leave Link 804 at Fri Apr 5 14:18:10 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + MP4(R+Q)= 0.17766032D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7142934D-02 conv= 1.00D-05. + RLE energy= -0.0716175810 + E3= -0.15769539D-01 EROMP3= -0.34079914860D+03 + E4(SDQ)= -0.24362357D-02 ROMP4(SDQ)= -0.34080158484D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.71564601E-01 E(Corr)= -340.78137868 + NORM(A)= 0.10180917D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.3886056D-01 conv= 1.00D-05. + RLE energy= -0.0737157287 + DE(Corr)= -0.86959859E-01 E(CORR)= -340.79677394 Delta=-1.54D-02 + NORM(A)= 0.10192833D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.2397992D-01 conv= 1.00D-05. + RLE energy= -0.0925189921 + DE(Corr)= -0.87419067E-01 E(CORR)= -340.79723314 Delta=-4.59D-04 + NORM(A)= 0.10321774D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 9.9030568D-03 conv= 1.00D-05. + RLE energy= -0.0897724563 + DE(Corr)= -0.91534150E-01 E(CORR)= -340.80134823 Delta=-4.12D-03 + NORM(A)= 0.10301716D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.1141283D-02 conv= 1.00D-05. + RLE energy= -0.0903467395 + DE(Corr)= -0.91019555E-01 E(CORR)= -340.80083363 Delta= 5.15D-04 + NORM(A)= 0.10306294D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 7.2956619D-03 conv= 1.00D-05. + RLE energy= -0.0913686720 + DE(Corr)= -0.91144846E-01 E(CORR)= -340.80095892 Delta=-1.25D-04 + NORM(A)= 0.10314293D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 9.1964154D-05 conv= 1.00D-05. + RLE energy= -0.0913572469 + DE(Corr)= -0.91363188E-01 E(CORR)= -340.80117726 Delta=-2.18D-04 + NORM(A)= 0.10314185D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 4.0555118D-05 conv= 1.00D-05. + RLE energy= -0.0913614558 + DE(Corr)= -0.91360377E-01 E(CORR)= -340.80117445 Delta= 2.81D-06 + NORM(A)= 0.10314221D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 8.0478893D-06 conv= 1.00D-05. + RLE energy= -0.0913614338 + DE(Corr)= -0.91361399E-01 E(CORR)= -340.80117548 Delta=-1.02D-06 + NORM(A)= 0.10314222D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.4815349D-06 conv= 1.00D-05. + RLE energy= -0.0913614034 + DE(Corr)= -0.91361409E-01 E(CORR)= -340.80117549 Delta=-1.03D-08 + NORM(A)= 0.10314221D+01 + CI/CC converged in 10 iterations to DelEn=-1.03D-08 Conv= 1.00D-07 ErrA1= 1.48D-06 Conv= 1.00D-05 + Largest amplitude= 4.33D-02 + Time for triples= 13.97 seconds. + T4(CCSD)= -0.17359085D-02 + T5(CCSD)= 0.34024510D-05 + CCSD(T)= -0.34080290799D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:22:08 2019, MaxMem= 33554432 cpu: 18.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) + (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (EG) (T2G) + (T2G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -79.98228 -7.52404 -5.42228 -5.42228 -5.42228 + Alpha occ. eigenvalues -- -0.83638 -0.39207 -0.39207 -0.39207 + Alpha virt. eigenvalues -- 0.08812 0.10104 0.10104 0.10104 0.25807 + Alpha virt. eigenvalues -- 0.25807 0.25807 0.25807 0.25807 0.67697 + Alpha virt. eigenvalues -- 0.67697 0.67697 0.70407 0.85291 0.85291 + Alpha virt. eigenvalues -- 0.85291 0.85291 0.85291 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -79.98228 -7.52404 -5.42228 -5.42228 -5.42228 + 1 1 P 1S 1.00108 -0.27027 0.00000 0.00000 0.00000 + 2 2S -0.00388 1.03469 0.00000 0.00000 0.00000 + 3 3S 0.00075 0.03336 0.00000 0.00000 0.00000 + 4 4S -0.00058 -0.01625 0.00000 0.00000 0.00000 + 5 5S 0.00018 0.00460 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99445 + 7 6PY 0.00000 0.00000 0.99445 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.99445 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.01794 + 10 7PY 0.00000 0.00000 0.01794 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.01794 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00276 + 13 8PY 0.00000 0.00000 -0.00276 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 -0.00276 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00084 + 16 9PY 0.00000 0.00000 0.00084 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00084 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V + Eigenvalues -- -0.83638 -0.39207 -0.39207 -0.39207 0.08812 + 1 1 P 1S 0.07446 0.00000 0.00000 0.00000 -0.01831 + 2 2S -0.28583 0.00000 0.00000 0.00000 0.14372 + 3 3S 0.52845 0.00000 0.00000 0.00000 -0.00799 + 4 4S 0.53511 0.00000 0.00000 0.00000 -1.26857 + 5 5S 0.01291 0.00000 0.00000 0.00000 1.70883 + 6 6PX 0.00000 0.00000 -0.24162 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.24162 0.00000 + 8 6PZ 0.00000 -0.24162 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.56705 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.56705 0.00000 + 11 7PZ 0.00000 0.56705 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.54772 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.54772 0.00000 + 14 8PZ 0.00000 0.54772 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.03317 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.03317 0.00000 + 17 9PZ 0.00000 0.03317 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.10104 0.10104 0.10104 0.25807 0.25807 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.06303 0.00000 0.00000 0.00000 + 7 6PY 0.06303 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.06303 0.00000 0.00000 + 9 7PX 0.00000 -0.10908 0.00000 0.00000 0.00000 + 10 7PY -0.10908 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.10908 0.00000 0.00000 + 12 8PX 0.00000 -0.57584 0.00000 0.00000 0.00000 + 13 8PY -0.57584 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.57584 0.00000 0.00000 + 15 9PX 0.00000 1.24423 0.00000 0.00000 0.00000 + 16 9PY 1.24423 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 1.24423 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.08593 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 -0.00021 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.08593 + 23 11D 0 0.00000 0.00000 0.00000 0.94980 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 -0.00233 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.94981 + 16 17 18 19 20 + (T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V + Eigenvalues -- 0.25807 0.25807 0.25807 0.67697 0.67697 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.30476 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.30476 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -1.35069 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -1.35069 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 1.58337 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 1.58337 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.58675 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.58675 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00021 0.00000 0.00000 + 19 10D+1 0.00000 0.08593 0.00000 0.00000 0.00000 + 20 10D-1 0.08593 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.08593 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00233 0.00000 0.00000 + 24 11D+1 0.00000 0.94981 0.00000 0.00000 0.00000 + 25 11D-1 0.94981 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.94980 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T1U)--V (A1G)--V (EG)--V (T2G)--V (EG)--V + Eigenvalues -- 0.67697 0.70407 0.85291 0.85291 0.85291 + 1 1 P 1S 0.00000 -0.11194 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.31583 0.00000 0.00000 0.00000 + 3 3S 0.00000 -2.29509 0.00000 0.00000 0.00000 + 4 4S 0.00000 3.27538 0.00000 0.00000 0.00000 + 5 5S 0.00000 -1.25155 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.30476 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -1.35069 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 1.58337 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.58675 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 1.19689 0.00000 0.06017 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 1.19840 0.00000 + 21 10D+2 0.00000 0.00000 -0.06017 0.00000 1.19689 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.73488 0.00000 -0.03695 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.73581 0.00000 + 26 11D+2 0.00000 0.00000 0.03695 0.00000 -0.73488 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + (T2G)--V (T2G)--V + Eigenvalues -- 0.85291 0.85291 + 1 1 P 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4S 0.00000 0.00000 + 5 5S 0.00000 0.00000 + 6 6PX 0.00000 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 + 9 7PX 0.00000 0.00000 + 10 7PY 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 + 15 9PX 0.00000 0.00000 + 16 9PY 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 + 19 10D+1 0.00000 1.19840 + 20 10D-1 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 + 22 10D-2 1.19840 0.00000 + 23 11D 0 0.00000 0.00000 + 24 11D+1 0.00000 -0.73581 + 25 11D-1 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 + 27 11D-2 -0.73581 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08074 + 2 2S -0.30481 1.15229 + 3 3S 0.03108 -0.11653 0.28038 + 4 4S 0.04366 -0.16976 0.28224 0.28660 + 5 5S -0.00010 0.00107 0.00697 0.00683 0.00019 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.04730 + 7 6PY 0.00000 1.04730 + 8 6PZ 0.00000 0.00000 1.04730 + 9 7PX -0.11917 0.00000 0.00000 0.32187 + 10 7PY 0.00000 -0.11917 0.00000 0.00000 0.32187 + 11 7PZ 0.00000 0.00000 -0.11917 0.00000 0.00000 + 12 8PX -0.13509 0.00000 0.00000 0.31054 0.00000 + 13 8PY 0.00000 -0.13509 0.00000 0.00000 0.31054 + 14 8PZ 0.00000 0.00000 -0.13509 0.00000 0.00000 + 15 9PX -0.00718 0.00000 0.00000 0.01883 0.00000 + 16 9PY 0.00000 -0.00718 0.00000 0.00000 0.01883 + 17 9PZ 0.00000 0.00000 -0.00718 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.32187 + 12 8PX 0.00000 0.30001 + 13 8PY 0.00000 0.00000 0.30001 + 14 8PZ 0.31054 0.00000 0.00000 0.30001 + 15 9PX 0.00000 0.01817 0.00000 0.00000 0.00110 + 16 9PY 0.00000 0.00000 0.01817 0.00000 0.00000 + 17 9PZ 0.01883 0.00000 0.00000 0.01817 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00110 + 17 9PZ 0.00000 0.00110 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08074 + 2 2S -0.30481 1.15229 + 3 3S 0.03108 -0.11653 0.28038 + 4 4S 0.04366 -0.16976 0.28224 0.28660 + 5 5S -0.00010 0.00107 0.00697 0.00683 0.00019 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.98893 + 7 6PY 0.00000 0.98893 + 8 6PZ 0.00000 0.00000 0.98893 + 9 7PX 0.01784 0.00000 0.00000 0.00032 + 10 7PY 0.00000 0.01784 0.00000 0.00000 0.00032 + 11 7PZ 0.00000 0.00000 0.01784 0.00000 0.00000 + 12 8PX -0.00275 0.00000 0.00000 -0.00005 0.00000 + 13 8PY 0.00000 -0.00275 0.00000 0.00000 -0.00005 + 14 8PZ 0.00000 0.00000 -0.00275 0.00000 0.00000 + 15 9PX 0.00083 0.00000 0.00000 0.00002 0.00000 + 16 9PY 0.00000 0.00083 0.00000 0.00000 0.00002 + 17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00032 + 12 8PX 0.00000 0.00001 + 13 8PY 0.00000 0.00000 0.00001 + 14 8PZ -0.00005 0.00000 0.00000 0.00001 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16148 + 2 2S -0.16252 2.30457 + 3 3S -0.00238 -0.04131 0.56075 + 4 4S 0.00349 -0.09622 0.48009 0.57321 + 5 5S 0.00000 0.00028 0.00730 0.01107 0.00038 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.03623 + 7 6PY 0.00000 2.03623 + 8 6PZ 0.00000 0.00000 2.03623 + 9 7PX -0.03197 0.00000 0.00000 0.32219 + 10 7PY 0.00000 -0.03197 0.00000 0.00000 0.32219 + 11 7PZ 0.00000 0.00000 -0.03197 0.00000 0.00000 + 12 8PX -0.01228 0.00000 0.00000 0.19907 0.00000 + 13 8PY 0.00000 -0.01228 0.00000 0.00000 0.19907 + 14 8PZ 0.00000 0.00000 -0.01228 0.00000 0.00000 + 15 9PX -0.00013 0.00000 0.00000 0.00400 0.00000 + 16 9PY 0.00000 -0.00013 0.00000 0.00000 0.00400 + 17 9PZ 0.00000 0.00000 -0.00013 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.32219 + 12 8PX 0.00000 0.30002 + 13 8PY 0.00000 0.00000 0.30002 + 14 8PZ 0.19907 0.00000 0.00000 0.30002 + 15 9PX 0.00000 0.01155 0.00000 0.00000 0.00110 + 16 9PY 0.00000 0.00000 0.01155 0.00000 0.00000 + 17 9PZ 0.00400 0.00000 0.00000 0.01155 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00110 + 17 9PZ 0.00000 0.00110 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00007 1.00003 1.00003 0.00000 + 2 2S 2.00481 1.00240 1.00240 0.00000 + 3 3S 1.00445 0.50223 0.50223 0.00000 + 4 4S 0.97164 0.48582 0.48582 0.00000 + 5 5S 0.01903 0.00952 0.00952 0.00000 + 6 6PX 1.99185 0.99752 0.99433 0.00319 + 7 6PY 1.99185 0.99752 0.99433 0.00319 + 8 6PZ 1.99185 0.99752 0.99433 0.00319 + 9 7PX 0.49329 0.48736 0.00592 0.48144 + 10 7PY 0.49329 0.48736 0.00592 0.48144 + 11 7PZ 0.49329 0.48736 0.00592 0.48144 + 12 8PX 0.49835 0.49862 -0.00027 0.49889 + 13 8PY 0.49835 0.49862 -0.00027 0.49889 + 14 8PZ 0.49835 0.49862 -0.00027 0.49889 + 15 9PX 0.01651 0.01649 0.00002 0.01648 + 16 9PY 0.01651 0.01649 0.00002 0.01648 + 17 9PZ 0.01651 0.01649 0.00002 0.01648 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 P 15.000000 + Atomic-Atomic Spin Densities. + 1 + 1 P 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 3.000000 + Electronic spatial extent (au): = 30.4135 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.6357 YY= -13.6357 ZZ= -13.6357 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.9289 YYYY= -21.9289 ZZZZ= -21.9289 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.3096 XXZZ= -7.3096 YYZZ= -7.3096 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.121406872081D+02 KE= 3.406860843493D+02 + Symmetry AG KE= 2.479510859914D+02 + Symmetry B1G KE= 1.831867864115D-61 + Symmetry B2G KE= 1.385447798732D-61 + Symmetry B3G KE= 2.223664941262D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.091166611931D+01 + Symmetry B2U KE= 3.091166611931D+01 + Symmetry B3U KE= 3.091166611931D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -79.982284 106.216470 + 2 (A1G)--O -7.524038 15.871177 + 3 (T1U)--O -5.422282 14.774447 + 4 (T1U)--O -5.422282 14.774447 + 5 (T1U)--O -5.422282 14.774447 + 6 (A1G)--O -0.836376 1.887896 + 7 (T1U)--O -0.392070 1.362772 + 8 (T1U)--O -0.392070 1.362772 + 9 (T1U)--O -0.392070 1.362772 + 10 (A1G)--V 0.088124 0.291295 + 11 (T1U)--V 0.101043 0.200958 + 12 (T1U)--V 0.101043 0.200958 + 13 (T1U)--V 0.101043 0.200958 + 14 (EG)--V 0.258071 0.421364 + 15 (T2G)--V 0.258071 0.421364 + 16 (T2G)--V 0.258071 0.421364 + 17 (T2G)--V 0.258071 0.421364 + 18 (EG)--V 0.258071 0.421364 + 19 (T1U)--V 0.676972 2.426264 + 20 (T1U)--V 0.676972 2.426264 + 21 (T1U)--V 0.676972 2.426264 + 22 (A1G)--V 0.704072 2.354133 + 23 (EG)--V 0.852914 1.495570 + 24 (T2G)--V 0.852914 1.495570 + 25 (EG)--V 0.852914 1.495570 + 26 (T2G)--V 0.852914 1.495570 + 27 (T2G)--V 0.852914 1.495570 + Total kinetic energy from orbitals= 3.447743998976D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:22:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\P1(4)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.7098141\MP + 2=-340.7833791\MP3=-340.7991486\PUHF=-340.7098141\PMP2-0=-340.7833791\ + MP4SDQ=-340.8015848\CCSD=-340.8011755\CCSD(T)=-340.802908\RMSD=1.465e- + 09\PG=OH [O(P1)]\\@ + + + EXPERIENCE IS A WONDERFUL THING. IT ENABLES + YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. + - BACK OF A SUGAR PACKET + Job cpu time: 0 days 0 hours 0 minutes 20.2 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:22:09 2019. diff --git a/G09/Small_core/Atoms/avdz/S.g09_zmat b/G09/Small_core/Atoms/avdz/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Small_core/Atoms/avdz/S.inp b/G09/Small_core/Atoms/avdz/S.inp new file mode 100644 index 0000000..6493ccd --- /dev/null +++ b/G09/Small_core/Atoms/avdz/S.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Small_core/Atoms/avdz/S.out b/G09/Small_core/Atoms/avdz/S.out new file mode 100644 index 0000000..2828403 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/S.out @@ -0,0 +1,1244 @@ + Entering Gaussian System, Link 0=g09 + Input=S.inp + Output=S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34121.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34122. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:22:10 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 32 + AtmWgt= 31.9720718 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 16.0000000 + Leave Link 101 at Fri Apr 5 14:22:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry S(3) + Framework group OH[O(S)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:22:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 53 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.5070000000D-01 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.3990000000D-01 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1520000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 4 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 4 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:22:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T EigKep= 1.49D-01 NBF= 9 2 2 2 0 4 4 4 + NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 + Leave Link 302 at Fri Apr 5 14:22:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:22:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -396.995281971296 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) + (EG) (EG) + Leave Link 401 at Fri Apr 5 14:22:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. + IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 + LenX= 33508436 LenY= 33507154 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -397.485475784544 + DIIS: error= 4.43D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -397.485475784544 IErMin= 1 ErrMin= 4.43D-02 + ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.85D-02 + IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.274 Goal= None Shift= 0.000 + GapD= 0.274 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.99D-03 MaxDP=4.95D-02 OVMax= 4.85D-03 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.489060252980 Delta-E= -0.003584468436 Rises=F Damp=T + DIIS: error= 2.17D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -397.489060252980 IErMin= 2 ErrMin= 2.17D-02 + ErrMax= 2.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-03 BMatP= 2.85D-02 + IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01 + Coeff-Com: -0.708D+00 0.171D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.554D+00 0.155D+01 + Gap= 0.257 Goal= None Shift= 0.000 + RMSDP=4.43D-03 MaxDP=5.17D-02 DE=-3.58D-03 OVMax= 2.25D-03 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.488923562795 Delta-E= 0.000136690185 Rises=F Damp=F + DIIS: error= 1.36D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -397.489060252980 IErMin= 3 ErrMin= 1.36D-02 + ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 6.71D-03 + IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 + Coeff-Com: -0.476D+00 0.950D+00 0.525D+00 + Coeff-En: 0.000D+00 0.511D+00 0.489D+00 + Coeff: -0.411D+00 0.890D+00 0.520D+00 + Gap= 0.266 Goal= None Shift= 0.000 + RMSDP=3.28D-03 MaxDP=4.02D-02 DE= 1.37D-04 OVMax= 6.69D-04 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.493815266506 Delta-E= -0.004891703712 Rises=F Damp=F + DIIS: error= 4.07D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -397.493815266506 IErMin= 4 ErrMin= 4.07D-03 + ErrMax= 4.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 2.42D-03 + IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 + Coeff-Com: -0.343D+00 0.688D+00 0.275D+00 0.380D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.329D+00 0.660D+00 0.264D+00 0.405D+00 + Gap= 0.266 Goal= None Shift= 0.000 + RMSDP=3.06D-04 MaxDP=3.59D-03 DE=-4.89D-03 OVMax= 2.88D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.493998764702 Delta-E= -0.000183498195 Rises=F Damp=F + DIIS: error= 3.25D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -397.493998764702 IErMin= 5 ErrMin= 3.25D-03 + ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 2.00D-04 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 + Coeff-Com: -0.178D+00 0.351D+00 0.165D+00-0.212D+01 0.278D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.173D+00 0.339D+00 0.160D+00-0.205D+01 0.272D+01 + Gap= 0.266 Goal= None Shift= 0.000 + RMSDP=5.20D-04 MaxDP=6.17D-03 DE=-1.83D-04 OVMax= 2.94D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.494222084503 Delta-E= -0.000223319801 Rises=F Damp=F + DIIS: error= 1.66D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -397.494222084503 IErMin= 6 ErrMin= 1.66D-03 + ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 1.27D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 + Coeff-Com: -0.374D-01 0.755D-01 0.924D-02-0.922D+00 0.681D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.368D-01 0.742D-01 0.908D-02-0.907D+00 0.670D+00 0.119D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=4.57D-04 MaxDP=5.59D-03 DE=-2.23D-04 OVMax= 2.19D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.494299660606 Delta-E= -0.000077576103 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -397.494299660606 IErMin= 7 ErrMin= 3.44D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 3.33D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 + Coeff-Com: 0.758D-02-0.150D-01-0.135D-02 0.329D+00-0.357D+00-0.479D+00 + Coeff-Com: 0.152D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.755D-02-0.150D-01-0.135D-02 0.327D+00-0.356D+00-0.477D+00 + Coeff: 0.151D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=1.41D-04 MaxDP=1.72D-03 DE=-7.76D-05 OVMax= 3.11D-05 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.494302920226 Delta-E= -0.000003259620 Rises=F Damp=F + DIIS: error= 7.24D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -397.494302920226 IErMin= 8 ErrMin= 7.24D-05 + ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 1.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.914D-03-0.188D-02 0.589D-03 0.712D-02 0.629D-02 0.195D-01 + Coeff-Com: -0.812D-01 0.105D+01 + Coeff: 0.914D-03-0.188D-02 0.589D-03 0.712D-02 0.629D-02 0.195D-01 + Coeff: -0.812D-01 0.105D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=2.19D-05 MaxDP=2.70D-04 DE=-3.26D-06 OVMax= 1.01D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.494303069266 Delta-E= -0.000000149040 Rises=F Damp=F + DIIS: error= 8.40D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -397.494303069266 IErMin= 9 ErrMin= 8.40D-06 + ErrMax= 8.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 6.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-03-0.276D-03 0.553D-04 0.634D-02-0.565D-02-0.155D-01 + Coeff-Com: 0.407D-01-0.151D+00 0.113D+01 + Coeff: 0.136D-03-0.276D-03 0.553D-04 0.634D-02-0.565D-02-0.155D-01 + Coeff: 0.407D-01-0.151D+00 0.113D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=2.90D-05 DE=-1.49D-07 OVMax= 3.50D-07 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.494303071190 Delta-E= -0.000000001924 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -397.494303071190 IErMin=10 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 8.42D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-06 0.227D-06 0.564D-05-0.583D-03 0.686D-03 0.278D-02 + Coeff-Com: -0.691D-02 0.387D-01-0.265D+00 0.123D+01 + Coeff: -0.244D-06 0.227D-06 0.564D-05-0.583D-03 0.686D-03 0.278D-02 + Coeff: -0.691D-02 0.387D-01-0.265D+00 0.123D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=4.46D-07 MaxDP=5.49D-06 DE=-1.92D-09 OVMax= 8.23D-08 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.494303071237 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 1.28D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -397.494303071237 IErMin=11 ErrMin= 1.28D-08 + ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-15 BMatP= 2.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-05 0.333D-05 0.852D-06-0.519D-04 0.611D-04 0.275D-04 + Coeff-Com: -0.234D-03 0.156D-02-0.152D-01-0.251D-01 0.104D+01 + Coeff: -0.169D-05 0.333D-05 0.852D-06-0.519D-04 0.611D-04 0.275D-04 + Coeff: -0.234D-03 0.156D-02-0.152D-01-0.251D-01 0.104D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=2.17D-09 MaxDP=2.66D-08 DE=-4.71D-11 OVMax= 1.62D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -397.494303071 A.U. after 11 cycles + NFock= 11 Conv=0.22D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.974767845917D+02 PE=-9.468042493748D+02 EE= 1.518331617119D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 14:22:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.88D-06 + Largest core mixing into a valence orbital is 5.42D-06 + Largest valence mixing into a core orbital is 7.50D-06 + Largest core mixing into a valence orbital is 5.92D-06 + Range of M.O.s used for correlation: 2 27 + NBasis= 27 NAE= 9 NBE= 7 NFC= 1 NFV= 0 + NROrb= 26 NOA= 8 NOB= 6 NVA= 18 NVB= 20 + Singles contribution to E2= -0.2964007257D-02 + Leave Link 801 at Fri Apr 5 14:22:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33364805 + LASXX= 6850 LTotXX= 6850 LenRXX= 6850 + LTotAB= 8748 MaxLAS= 90480 LenRXY= 90480 + NonZer= 99216 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 818226 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 33364805 + LASXX= 5579 LTotXX= 5579 LenRXX= 67860 + LTotAB= 3326 MaxLAS= 67860 LenRXY= 3326 + NonZer= 74412 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 792082 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.9306276647D-02 E2= -0.2067808059D-01 + alpha-beta T2 = 0.3262108698D-01 E2= -0.7423491710D-01 + beta-beta T2 = 0.1535703506D-02 E2= -0.4124160319D-02 + ANorm= 0.1022529808D+01 + E2 = -0.1020011653D+00 EUMP2 = -0.39759630423650D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.39749430307D+03 E(PMP2)= -0.39759630424D+03 + Leave Link 804 at Fri Apr 5 14:22:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + MP4(R+Q)= 0.18615899D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9368695D-02 conv= 1.00D-05. + RLE energy= -0.0998437079 + E3= -0.16455437D-01 EROMP3= -0.39761275967D+03 + E4(SDQ)= -0.17142258D-02 ROMP4(SDQ)= -0.39761447390D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.99795738E-01 E(Corr)= -397.59409881 + NORM(A)= 0.10214419D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.5006415D-01 conv= 1.00D-05. + RLE energy= -0.1025794198 + DE(Corr)= -0.11592364 E(CORR)= -397.61022671 Delta=-1.61D-02 + NORM(A)= 0.10227212D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.3019002D-01 conv= 1.00D-05. + RLE energy= -0.1321073468 + DE(Corr)= -0.11644554 E(CORR)= -397.61074862 Delta=-5.22D-04 + NORM(A)= 0.10406469D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 8.8142467D-02 conv= 1.00D-05. + RLE energy= -0.1177102426 + DE(Corr)= -0.12238993 E(CORR)= -397.61669300 Delta=-5.94D-03 + NORM(A)= 0.10311345D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.8385130D-02 conv= 1.00D-05. + RLE energy= -0.1187274445 + DE(Corr)= -0.11964853 E(CORR)= -397.61395160 Delta= 2.74D-03 + NORM(A)= 0.10318195D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.0860598D-02 conv= 1.00D-05. + RLE energy= -0.1201474099 + DE(Corr)= -0.11986855 E(CORR)= -397.61417162 Delta=-2.20D-04 + NORM(A)= 0.10327326D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 3.1527540D-04 conv= 1.00D-05. + RLE energy= -0.1201575797 + DE(Corr)= -0.12015665 E(CORR)= -397.61445972 Delta=-2.88D-04 + NORM(A)= 0.10327385D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.0670156D-04 conv= 1.00D-05. + RLE energy= -0.1201583758 + DE(Corr)= -0.12015818 E(CORR)= -397.61446125 Delta=-1.53D-06 + NORM(A)= 0.10327391D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.6348800D-05 conv= 1.00D-05. + RLE energy= -0.1201588342 + DE(Corr)= -0.12015868 E(CORR)= -397.61446175 Delta=-4.98D-07 + NORM(A)= 0.10327394D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 6.9545169D-06 conv= 1.00D-05. + RLE energy= -0.1201587754 + DE(Corr)= -0.12015877 E(CORR)= -397.61446184 Delta=-9.20D-08 + NORM(A)= 0.10327394D+01 + CI/CC converged in 10 iterations to DelEn=-9.20D-08 Conv= 1.00D-07 ErrA1= 6.95D-06 Conv= 1.00D-05 + Largest amplitude= 4.37D-02 + Time for triples= 10.47 seconds. + T4(CCSD)= -0.22263962D-02 + T5(CCSD)= -0.29316787D-04 + CCSD(T)= -0.39761671755D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:24:35 2019, MaxMem= 33554432 cpu: 15.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?B) (?A) (?A) (?A) (T2G) (?B) (T2G) (T2G) (?B) + (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -92.01601 -9.01589 -6.70825 -6.70825 -6.68677 + Alpha occ. eigenvalues -- -0.98703 -0.48149 -0.48149 -0.42309 + Alpha virt. eigenvalues -- 0.10935 0.11136 0.11136 0.12204 0.32635 + Alpha virt. eigenvalues -- 0.32635 0.35137 0.35137 0.35915 0.76135 + Alpha virt. eigenvalues -- 0.76135 0.80129 0.88707 1.05507 1.05507 + Alpha virt. eigenvalues -- 1.09238 1.09238 1.10555 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -92.01601 -9.01589 -6.70825 -6.70825 -6.68677 + 1 1 S 1S 1.00127 -0.27504 0.00000 0.00000 0.00000 + 2 2S -0.00447 1.03599 0.00000 0.00000 0.00000 + 3 3S 0.00082 0.03494 0.00000 0.00000 0.00000 + 4 4S -0.00062 -0.01537 0.00000 0.00000 0.00000 + 5 5S 0.00019 0.00421 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.99611 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.99611 + 8 6PZ 0.00000 0.00000 0.99709 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.01178 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.01178 + 11 7PZ 0.00000 0.00000 0.00865 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -0.00092 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00092 + 14 8PZ 0.00000 0.00000 0.00012 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00034 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00034 + 17 9PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 + 18 10D 0 -0.00001 -0.00026 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00024 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O V + Eigenvalues -- -0.98703 -0.48149 -0.48149 -0.42309 0.10935 + 1 1 S 1S 0.08020 0.00000 0.00000 0.00000 -0.01938 + 2 2S -0.29505 0.00000 0.00000 0.00000 0.14543 + 3 3S 0.52620 0.00000 0.00000 0.00000 -0.01944 + 4 4S 0.53999 0.00000 0.00000 0.00000 -1.19372 + 5 5S 0.01315 0.00000 0.00000 0.00000 1.65033 + 6 6PX 0.00000 0.00000 0.00000 -0.26341 0.00000 + 7 6PY 0.00000 0.00000 -0.26341 0.00000 0.00000 + 8 6PZ 0.00000 -0.25243 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.62821 0.00000 + 10 7PY 0.00000 0.00000 0.62821 0.00000 0.00000 + 11 7PZ 0.00000 0.59602 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.50755 0.00000 + 13 8PY 0.00000 0.00000 0.50755 0.00000 0.00000 + 14 8PZ 0.00000 0.51971 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.01514 0.00000 + 16 9PY 0.00000 0.00000 0.01514 0.00000 0.00000 + 17 9PZ 0.00000 0.05052 0.00000 0.00000 0.00000 + 18 10D 0 -0.00001 0.00000 0.00000 0.00000 0.01094 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00587 0.00000 0.00000 0.00000 -0.02462 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V (T2G)--V V + Eigenvalues -- 0.11136 0.11136 0.12204 0.32635 0.32635 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.06236 0.00000 0.00000 0.00000 + 7 6PY 0.06236 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.07090 0.00000 0.00000 + 9 7PX 0.00000 -0.12088 0.00000 0.00000 0.00000 + 10 7PY -0.12088 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.13992 0.00000 0.00000 + 12 8PX 0.00000 -0.50759 0.00000 0.00000 0.00000 + 13 8PY -0.50759 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.53338 0.00000 0.00000 + 15 9PX 0.00000 1.22123 0.00000 0.00000 0.00000 + 16 9PY 1.22123 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 1.22213 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.11386 + 22 10D-2 0.00000 0.00000 0.00000 0.11386 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.92981 + 27 11D-2 0.00000 0.00000 0.00000 0.92981 0.00000 + 16 17 18 19 20 + (T2G)--V (T2G)--V V V V + Eigenvalues -- 0.35137 0.35137 0.35915 0.76135 0.76135 + 1 1 S 1S 0.00000 0.00000 0.00118 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00986 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.03274 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.07483 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.04753 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.30634 + 7 6PY 0.00000 0.00000 0.00000 0.30634 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -1.29626 + 10 7PY 0.00000 0.00000 0.00000 -1.29626 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 1.56521 + 13 8PY 0.00000 0.00000 0.00000 1.56521 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.58988 + 16 9PY 0.00000 0.00000 0.00000 -0.58988 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.11035 0.00000 0.00000 + 19 10D+1 0.11107 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.11107 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.93181 0.00000 0.00000 + 24 11D+1 0.93163 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.93163 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V (T2G)--V (T2G)--V + Eigenvalues -- 0.80129 0.88707 1.05507 1.05507 1.09238 + 1 1 S 1S 0.00000 -0.12253 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.35350 0.00000 0.00000 0.00000 + 3 3S 0.00000 -2.25268 0.00000 0.00000 0.00000 + 4 4S 0.00000 3.17081 0.00000 0.00000 0.00000 + 5 5S 0.00000 -1.17575 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.31052 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -1.30950 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 1.55259 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.58604 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.04125 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 1.22094 + 21 10D+2 0.00000 0.00000 1.22069 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 1.22069 0.00000 + 23 11D 0 0.00000 -0.01081 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.79693 + 26 11D+2 0.00000 0.00000 -0.79906 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 -0.79906 0.00000 + 26 27 + (T2G)--V V + Eigenvalues -- 1.09238 1.10555 + 1 1 S 1S 0.00000 0.00416 + 2 2S 0.00000 0.00997 + 3 3S 0.00000 0.07338 + 4 4S 0.00000 -0.08972 + 5 5S 0.00000 0.02066 + 6 6PX 0.00000 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 + 9 7PX 0.00000 0.00000 + 10 7PY 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 + 15 9PX 0.00000 0.00000 + 16 9PY 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 1.22026 + 19 10D+1 1.22094 0.00000 + 20 10D-1 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 -0.79625 + 24 11D+1 -0.79693 0.00000 + 25 11D-1 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08462 + 2 2S -0.31308 1.16034 + 3 3S 0.03342 -0.11906 0.27811 + 4 4S 0.04692 -0.17525 0.28361 0.29183 + 5 5S 0.00009 0.00048 0.00707 0.00704 0.00019 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00006 -0.00026 -0.00001 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00041 -0.00149 0.00310 0.00316 0.00008 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.06163 + 7 6PY 0.00000 1.06163 + 8 6PZ 0.00000 0.00000 1.05791 + 9 7PX -0.15374 0.00000 0.00000 0.39479 + 10 7PY 0.00000 -0.15374 0.00000 0.00000 0.39479 + 11 7PZ 0.00000 0.00000 -0.14183 0.00000 0.00000 + 12 8PX -0.13461 0.00000 0.00000 0.31884 0.00000 + 13 8PY 0.00000 -0.13461 0.00000 0.00000 0.31884 + 14 8PZ 0.00000 0.00000 -0.13107 0.00000 0.00000 + 15 9PX -0.00365 0.00000 0.00000 0.00952 0.00000 + 16 9PY 0.00000 -0.00365 0.00000 0.00000 0.00952 + 17 9PZ 0.00000 0.00000 -0.01287 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.35532 + 12 8PX 0.00000 0.25760 + 13 8PY 0.00000 0.00000 0.25760 + 14 8PZ 0.30976 0.00000 0.00000 0.27010 + 15 9PX 0.00000 0.00768 0.00000 0.00000 0.00023 + 16 9PY 0.00000 0.00000 0.00768 0.00000 0.00000 + 17 9PZ 0.03011 0.00000 0.00000 0.02626 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00023 + 17 9PZ 0.00000 0.00255 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00003 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08462 + 2 2S -0.31308 1.16034 + 3 3S 0.03342 -0.11906 0.27811 + 4 4S 0.04692 -0.17525 0.28361 0.29183 + 5 5S 0.00009 0.00048 0.00707 0.00704 0.00019 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00006 -0.00026 -0.00001 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00041 -0.00149 0.00310 0.00316 0.00008 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99224 + 7 6PY 0.00000 0.99224 + 8 6PZ 0.00000 0.00000 1.05791 + 9 7PX 0.01174 0.00000 0.00000 0.00014 + 10 7PY 0.00000 0.01174 0.00000 0.00000 0.00014 + 11 7PZ 0.00000 0.00000 -0.14183 0.00000 0.00000 + 12 8PX -0.00092 0.00000 0.00000 -0.00001 0.00000 + 13 8PY 0.00000 -0.00092 0.00000 0.00000 -0.00001 + 14 8PZ 0.00000 0.00000 -0.13107 0.00000 0.00000 + 15 9PX 0.00034 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00034 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.01287 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.35532 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.30976 0.00000 0.00000 0.27010 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.03011 0.00000 0.00000 0.02626 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00255 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00003 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16924 + 2 2S -0.17016 2.32069 + 3 3S -0.00306 -0.04083 0.55622 + 4 4S 0.00407 -0.10410 0.48042 0.58366 + 5 5S 0.00000 0.00013 0.00719 0.01121 0.00038 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.05387 + 7 6PY 0.00000 2.05387 + 8 6PZ 0.00000 0.00000 2.11583 + 9 7PX -0.04708 0.00000 0.00000 0.39493 + 10 7PY 0.00000 -0.04708 0.00000 0.00000 0.39493 + 11 7PZ 0.00000 0.00000 -0.09404 0.00000 0.00000 + 12 8PX -0.01210 0.00000 0.00000 0.19921 0.00000 + 13 8PY 0.00000 -0.01210 0.00000 0.00000 0.19921 + 14 8PZ 0.00000 0.00000 -0.02340 0.00000 0.00000 + 15 9PX -0.00007 0.00000 0.00000 0.00191 0.00000 + 16 9PY 0.00000 -0.00007 0.00000 0.00000 0.00191 + 17 9PZ 0.00000 0.00000 -0.00053 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.71064 + 12 8PX 0.00000 0.25760 + 13 8PY 0.00000 0.00000 0.25760 + 14 8PZ 0.38708 0.00000 0.00000 0.54020 + 15 9PX 0.00000 0.00482 0.00000 0.00000 0.00023 + 16 9PY 0.00000 0.00000 0.00482 0.00000 0.00000 + 17 9PZ 0.01207 0.00000 0.00000 0.03293 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00023 + 17 9PZ 0.00000 0.00511 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00007 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00009 1.00004 1.00004 0.00000 + 2 2S 2.00573 1.00287 1.00287 0.00000 + 3 3S 0.99994 0.49997 0.49997 0.00000 + 4 4S 0.97526 0.48763 0.48763 0.00000 + 5 5S 0.01891 0.00946 0.00946 0.00000 + 6 6PX 1.99462 0.99856 0.99606 0.00251 + 7 6PY 1.99462 0.99856 0.99606 0.00251 + 8 6PZ 1.99785 0.99893 0.99893 0.00000 + 9 7PX 0.54896 0.54494 0.00402 0.54092 + 10 7PY 0.54896 0.54494 0.00402 0.54092 + 11 7PZ 1.01575 0.50787 0.50787 0.00000 + 12 8PX 0.44953 0.44962 -0.00009 0.44970 + 13 8PY 0.44953 0.44962 -0.00009 0.44970 + 14 8PZ 0.93681 0.46841 0.46841 0.00000 + 15 9PX 0.00689 0.00688 0.00001 0.00687 + 16 9PY 0.00689 0.00688 0.00001 0.00687 + 17 9PZ 0.04958 0.02479 0.02479 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00007 0.00003 0.00003 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 S 16.000000 + Atomic-Atomic Spin Densities. + 1 + 1 S 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 2.000000 + Electronic spatial extent (au): = 29.3459 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1101 YY= -12.1101 ZZ= -15.2512 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.0470 YY= 1.0470 ZZ= -2.0941 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.0484 YYYY= -15.0484 ZZZZ= -23.5614 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0161 XXZZ= -6.4348 YYZZ= -6.4348 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-9.468042487968D+02 KE= 3.974767845917D+02 + Symmetry AG KE= 2.847366193334D+02 + Symmetry B1G KE= 2.513991024252D-56 + Symmetry B2G KE= 2.062554234311D-37 + Symmetry B3G KE= 2.062554234311D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.869008914005D+01 + Symmetry B2U KE= 3.702503805915D+01 + Symmetry B3U KE= 3.702503805915D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -92.016008 121.180408 + 2 (A1G)--O -9.015894 18.716747 + 3 (T1U)--O -6.708253 17.610489 + 4 (T1U)--O -6.708253 17.579081 + 5 (T1U)--O -6.686771 17.579081 + 6 (A1G)--O -0.987025 2.471155 + 7 O -0.481486 1.734556 + 8 O -0.481486 1.866877 + 9 O -0.423092 1.866877 + 10 V 0.109349 0.362375 + 11 V 0.111357 0.226547 + 12 V 0.111357 0.226547 + 13 V 0.122042 0.260832 + 14 (T2G)--V 0.326353 0.580610 + 15 V 0.326353 0.580610 + 16 (T2G)--V 0.351371 0.579125 + 17 (T2G)--V 0.351371 0.579125 + 18 V 0.359149 0.578762 + 19 V 0.761349 2.878244 + 20 V 0.761349 2.878244 + 21 V 0.801287 2.944872 + 22 V 0.887073 3.123028 + 23 V 1.055066 1.926247 + 24 (T2G)--V 1.055066 1.926247 + 25 (T2G)--V 1.092381 1.927732 + 26 (T2G)--V 1.092381 1.927732 + 27 V 1.105546 1.929444 + Total kinetic energy from orbitals= 4.012105383202D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.996858 1.996858 -3.993715 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9937 -163.739 -58.426 -54.617 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.9969 81.869 29.213 27.309 1.0000 0.0000 0.0000 + Bcc 1.9969 81.869 29.213 27.309 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:24:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\S1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,3\S\\Version=ES64L-G09RevD.01\HF=-397.4943031\MP2=-397.59630 + 42\MP3=-397.6127597\PUHF=-397.4943031\PMP2-0=-397.5963042\MP4SDQ=-397. + 6144739\CCSD=-397.6144618\CCSD(T)=-397.6167176\RMSD=2.170e-09\PG=OH [O + (S1)]\\@ + + + LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST + BE LIVED FORWARD. -- KIRKEGAARD + Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:24:36 2019. diff --git a/G09/Small_core/Atoms/avdz/Si.g09_zmat b/G09/Small_core/Atoms/avdz/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Small_core/Atoms/avdz/Si.inp b/G09/Small_core/Atoms/avdz/Si.inp new file mode 100644 index 0000000..28e07a0 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Si.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Small_core/Atoms/avdz/Si.out b/G09/Small_core/Atoms/avdz/Si.out new file mode 100644 index 0000000..2833ae4 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/Si.out @@ -0,0 +1,1311 @@ + Entering Gaussian System, Link 0=g09 + Input=Si.inp + Output=Si.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34128.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34129. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:24:36 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 28 + AtmWgt= 27.9769284 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 14.0000000 + Leave Link 101 at Fri Apr 5 14:24:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Si(3) + Framework group OH[O(Si)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:24:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 53 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.8230000000D-01 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 4 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 4 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions + 8 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:24:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 27 RedAO= T EigKep= 1.28D-01 NBF= 9 2 2 2 0 4 4 4 + NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 + Leave Link 302 at Fri Apr 5 14:24:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:24:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -288.439648912094 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) + (T2G) (EG) (EG) + Leave Link 401 at Fri Apr 5 14:24:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. + IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 + LenX= 33508436 LenY= 33507154 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -288.839805374452 + DIIS: error= 3.15D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -288.839805374452 IErMin= 1 ErrMin= 3.15D-02 + ErrMax= 3.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 1.68D-02 + IDIUse=3 WtCom= 6.85D-01 WtEn= 3.15D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.078 Goal= None Shift= 0.000 + GapD= 0.078 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=4.98D-03 MaxDP=4.66D-02 OVMax= 8.17D-03 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.841261228095 Delta-E= -0.001455853643 Rises=F Damp=T + DIIS: error= 2.35D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -288.841261228095 IErMin= 2 ErrMin= 2.35D-02 + ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-03 BMatP= 1.68D-02 + IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01 + Coeff-Com: -0.181D+01 0.281D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.139D+01 0.239D+01 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=9.22D-03 MaxDP=1.05D-01 DE=-1.46D-03 OVMax= 2.26D-03 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.830440957508 Delta-E= 0.010820270587 Rises=F Damp=F + DIIS: error= 1.83D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -288.841261228095 IErMin= 3 ErrMin= 1.83D-02 + ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 9.14D-03 + IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 + Coeff-Com: -0.140D+01 0.185D+01 0.544D+00 + Coeff-En: 0.000D+00 0.851D+00 0.149D+00 + Coeff: -0.114D+01 0.167D+01 0.471D+00 + Gap= 0.065 Goal= None Shift= 0.000 + RMSDP=5.58D-03 MaxDP=6.28D-02 DE= 1.08D-02 OVMax= 2.47D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.843558570148 Delta-E= -0.013117612639 Rises=F Damp=F + DIIS: error= 8.32D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -288.843558570148 IErMin= 4 ErrMin= 8.32D-03 + ErrMax= 8.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-04 BMatP= 4.42D-03 + IDIUse=3 WtCom= 9.17D-01 WtEn= 8.32D-02 + Coeff-Com: -0.995D+00 0.133D+01 0.170D+00 0.498D+00 + Coeff-En: 0.000D+00 0.174D+00 0.000D+00 0.826D+00 + Coeff: -0.912D+00 0.123D+01 0.156D+00 0.526D+00 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=1.46D-03 MaxDP=1.61D-02 DE=-1.31D-02 OVMax= 1.02D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.845300069387 Delta-E= -0.001741499239 Rises=F Damp=F + DIIS: error= 5.91D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -288.845300069387 IErMin= 5 ErrMin= 5.91D-03 + ErrMax= 5.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 8.56D-04 + IDIUse=3 WtCom= 9.41D-01 WtEn= 5.91D-02 + Coeff-Com: -0.616D+00 0.816D+00 0.229D+00-0.125D+01 0.182D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.579D+00 0.768D+00 0.215D+00-0.118D+01 0.178D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=1.26D-03 MaxDP=1.32D-02 DE=-1.74D-03 OVMax= 1.35D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846336284622 Delta-E= -0.001036215236 Rises=F Damp=F + DIIS: error= 3.74D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -288.846336284622 IErMin= 6 ErrMin= 3.74D-03 + ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 4.24D-04 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 + Coeff-Com: -0.188D+00 0.251D+00 0.812D-01-0.581D+00-0.296D+00 0.173D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.181D+00 0.241D+00 0.782D-01-0.559D+00-0.285D+00 0.171D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=1.60D-03 MaxDP=1.74D-02 DE=-1.04D-03 OVMax= 1.58D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846981938697 Delta-E= -0.000645654074 Rises=F Damp=F + DIIS: error= 1.09D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -288.846981938697 IErMin= 7 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.70D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: -0.760D-01 0.102D+00 0.237D-01-0.111D+00-0.248D+00 0.410D+00 + Coeff-Com: 0.899D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.752D-01 0.101D+00 0.234D-01-0.110D+00-0.245D+00 0.406D+00 + Coeff: 0.900D+00 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=3.75D-04 MaxDP=4.18D-03 DE=-6.46D-04 OVMax= 3.30D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.847030488363 Delta-E= -0.000048549666 Rises=F Damp=F + DIIS: error= 4.69D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -288.847030488363 IErMin= 8 ErrMin= 4.69D-04 + ErrMax= 4.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.43D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 + Coeff-Com: -0.753D-02 0.999D-02-0.292D-02-0.396D-01 0.824D-01 0.815D-01 + Coeff-Com: -0.122D+01 0.210D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.750D-02 0.994D-02-0.290D-02-0.394D-01 0.820D-01 0.811D-01 + Coeff: -0.122D+01 0.209D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=2.58D-04 MaxDP=2.90D-03 DE=-4.85D-05 OVMax= 1.38D-04 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.847041315834 Delta-E= -0.000010827471 Rises=F Damp=F + DIIS: error= 4.14D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -288.847041315834 IErMin= 9 ErrMin= 4.14D-05 + ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 2.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D-02 0.193D-02 0.221D-02-0.294D-03-0.430D-01 0.549D-01 + Coeff-Com: 0.240D+00-0.638D+00 0.138D+01 + Coeff: -0.142D-02 0.193D-02 0.221D-02-0.294D-03-0.430D-01 0.549D-01 + Coeff: 0.240D+00-0.638D+00 0.138D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=1.79D-05 MaxDP=2.02D-04 DE=-1.08D-05 OVMax= 2.81D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.847041392925 Delta-E= -0.000000077091 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -288.847041392925 IErMin=10 ErrMin= 1.03D-05 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-03-0.203D-03-0.122D-03 0.757D-03 0.234D-02-0.106D-01 + Coeff-Com: 0.156D-01-0.144D-01-0.242D-02 0.101D+01 + Coeff: 0.150D-03-0.203D-03-0.122D-03 0.757D-03 0.234D-02-0.106D-01 + Coeff: 0.156D-01-0.144D-01-0.242D-02 0.101D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=7.19D-06 MaxDP=8.11D-05 DE=-7.71D-08 OVMax= 5.64D-06 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.847041398381 Delta-E= -0.000000005456 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -288.847041398381 IErMin=11 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.527D-05-0.769D-05-0.544D-04-0.922D-04 0.947D-03-0.421D-03 + Coeff-Com: -0.789D-02 0.181D-01-0.440D-01 0.779D-01 0.956D+00 + Coeff: 0.527D-05-0.769D-05-0.544D-04-0.922D-04 0.947D-03-0.421D-03 + Coeff: -0.789D-02 0.181D-01-0.440D-01 0.779D-01 0.956D+00 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=7.05D-07 MaxDP=7.91D-06 DE=-5.46D-09 OVMax= 7.62D-07 + + Cycle 12 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.847041398454 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 6.55D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -288.847041398454 IErMin=12 ErrMin= 6.55D-08 + ErrMax= 6.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-14 BMatP= 1.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-05-0.281D-05 0.952D-07 0.597D-08 0.163D-06 0.253D-04 + Coeff-Com: -0.286D-03 0.489D-03-0.644D-03-0.866D-02-0.138D+00 0.115D+01 + Coeff: 0.209D-05-0.281D-05 0.952D-07 0.597D-08 0.163D-06 0.253D-04 + Coeff: -0.286D-03 0.489D-03-0.644D-03-0.866D-02-0.138D+00 0.115D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=3.71D-08 MaxDP=4.19D-07 DE=-7.32D-11 OVMax= 4.26D-08 + + Cycle 13 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.847041398454 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.26D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -288.847041398454 IErMin=13 ErrMin= 1.26D-08 + ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-15 BMatP= 5.94D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-06-0.361D-06 0.349D-07 0.113D-05-0.374D-06-0.866D-05 + Coeff-Com: 0.464D-04-0.647D-04 0.223D-03 0.826D-03 0.511D-02-0.534D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.271D-06-0.361D-06 0.349D-07 0.113D-05-0.374D-06-0.866D-05 + Coeff: 0.464D-04-0.647D-04 0.223D-03 0.826D-03 0.511D-02-0.534D-01 + Coeff: 0.105D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=6.42D-09 MaxDP=7.28D-08 DE= 0.00D+00 OVMax= 2.23D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -288.847041398 A.U. after 13 cycles + NFock= 13 Conv=0.64D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.888257161968D+02 PE=-6.893492535439D+02 EE= 1.116764959487D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 14:24:41 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.18D-06 + Largest core mixing into a valence orbital is 3.31D-06 + Largest valence mixing into a core orbital is 4.56D-06 + Largest core mixing into a valence orbital is 3.62D-06 + Range of M.O.s used for correlation: 2 27 + NBasis= 27 NAE= 8 NBE= 6 NFC= 1 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.2315960692D-02 + Leave Link 801 at Fri Apr 5 14:24:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33364636 + LASXX= 6245 LTotXX= 6245 LenRXX= 6245 + LTotAB= 7851 MaxLAS= 79170 LenRXY= 79170 + NonZer= 86814 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 806311 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33364636 + LASXX= 4852 LTotXX= 4852 LenRXX= 56550 + LTotAB= 3182 MaxLAS= 56550 LenRXY= 3182 + NonZer= 62010 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 780628 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6128430554D-02 E2= -0.9334324938D-02 + alpha-beta T2 = 0.2834200363D-01 E2= -0.4340447438D-01 + beta-beta T2 = 0.1291815368D-03 E2= -0.1034379273D-02 + ANorm= 0.1018334767D+01 + E2 = -0.5608913929D-01 EUMP2 = -0.28890313053774D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.28884704140D+03 E(PMP2)= -0.28890313054D+03 + Leave Link 804 at Fri Apr 5 14:24:42 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.16509777D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4523177D-02 conv= 1.00D-05. + RLE energy= -0.0545775026 + E3= -0.14978249D-01 EROMP3= -0.28891810879D+03 + E4(SDQ)= -0.37187870D-02 ROMP4(SDQ)= -0.28892182757D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.54533382E-01 E(Corr)= -288.90157478 + NORM(A)= 0.10171755D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.3870482D-01 conv= 1.00D-05. + RLE energy= -0.0561086615 + DE(Corr)= -0.69092004E-01 E(CORR)= -288.91613340 Delta=-1.46D-02 + NORM(A)= 0.10182877D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.2836207D-01 conv= 1.00D-05. + RLE energy= 0.0292365152 + DE(Corr)= -0.69533759E-01 E(CORR)= -288.91657516 Delta=-4.42D-04 + NORM(A)= 0.10300011D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.3903998D-01 conv= 1.00D-05. + RLE energy= -0.0657877706 + DE(Corr)= -0.38241327E-01 E(CORR)= -288.88528273 Delta= 3.13D-02 + NORM(A)= 0.10268763D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.5091663D-02 conv= 1.00D-05. + RLE energy= -0.2094213698 + DE(Corr)= -0.72580240E-01 E(CORR)= -288.91962164 Delta=-3.43D-02 + NORM(A)= 0.13543157D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.0456072D+00 conv= 1.00D-05. + RLE energy= -0.0711294171 + DE(Corr)= -0.10019494 E(CORR)= -288.94723634 Delta=-2.76D-02 + NORM(A)= 0.10314968D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.8375803D-02 conv= 1.00D-05. + RLE energy= -0.0732449987 + DE(Corr)= -0.73920550E-01 E(CORR)= -288.92096195 Delta= 2.63D-02 + NORM(A)= 0.10341996D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.3945518D-02 conv= 1.00D-05. + RLE energy= -0.0751034693 + DE(Corr)= -0.74645274E-01 E(CORR)= -288.92168667 Delta=-7.25D-04 + NORM(A)= 0.10366714D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5335157D-03 conv= 1.00D-05. + RLE energy= -0.0756547324 + DE(Corr)= -0.75249546E-01 E(CORR)= -288.92229094 Delta=-6.04D-04 + NORM(A)= 0.10374404D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.2641208D-03 conv= 1.00D-05. + RLE energy= -0.0753155262 + DE(Corr)= -0.75428318E-01 E(CORR)= -288.92246972 Delta=-1.79D-04 + NORM(A)= 0.10369676D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.6684093D-05 conv= 1.00D-05. + RLE energy= -0.0753200357 + DE(Corr)= -0.75318158E-01 E(CORR)= -288.92235956 Delta= 1.10D-04 + NORM(A)= 0.10369742D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.4100570D-06 conv= 1.00D-05. + RLE energy= -0.0753195865 + DE(Corr)= -0.75319730E-01 E(CORR)= -288.92236113 Delta=-1.57D-06 + NORM(A)= 0.10369735D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.2790157D-06 conv= 1.00D-05. + RLE energy= -0.0753195410 + DE(Corr)= -0.75319561E-01 E(CORR)= -288.92236096 Delta= 1.69D-07 + NORM(A)= 0.10369734D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.5334698D-07 conv= 1.00D-05. + RLE energy= -0.0753195413 + DE(Corr)= -0.75319542E-01 E(CORR)= -288.92236094 Delta= 1.88D-08 + NORM(A)= 0.10369734D+01 + CI/CC converged in 14 iterations to DelEn= 1.88D-08 Conv= 1.00D-07 ErrA1= 3.53D-07 Conv= 1.00D-05 + Largest amplitude= 7.86D-02 + Time for triples= 14.34 seconds. + T4(CCSD)= -0.15495067D-02 + T5(CCSD)= -0.56954778D-05 + CCSD(T)= -0.28892391614D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:26:51 2019, MaxMem= 33554432 cpu: 21.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) + Virtual (?B) (?A) (?B) (?B) (?B) (?A) (?C) (?C) (?A) (?C) + (?B) (?B) (?B) (?A) (?A) (?C) (?C) (?C) (?A) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -68.81949 -6.16366 -4.27015 -4.27015 -4.26191 + Alpha occ. eigenvalues -- -0.61930 -0.29718 -0.29718 + Alpha virt. eigenvalues -- -0.01718 0.07118 0.07714 0.07714 0.08808 + Alpha virt. eigenvalues -- 0.19972 0.19972 0.20699 0.20699 0.20962 + Alpha virt. eigenvalues -- 0.52569 0.52569 0.54628 0.54671 0.67210 + Alpha virt. eigenvalues -- 0.67210 0.67776 0.67776 0.67990 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -68.81949 -6.16366 -4.27015 -4.27015 -4.26191 + 1 1 Si 1S 1.00085 -0.26483 0.00000 0.00000 0.00000 + 2 2S -0.00316 1.03306 0.00000 0.00000 0.00000 + 3 3S 0.00065 0.03139 0.00000 0.00000 0.00000 + 4 4S -0.00052 -0.01689 0.00000 0.00000 0.00000 + 5 5S 0.00018 0.00510 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99462 + 7 6PY 0.00000 0.00000 0.00000 0.99462 0.00000 + 8 6PZ 0.00000 0.00000 0.99382 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.01870 + 10 7PY 0.00000 0.00000 0.00000 0.01870 0.00000 + 11 7PZ 0.00000 0.00000 0.02171 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00316 + 13 8PY 0.00000 0.00000 0.00000 -0.00316 0.00000 + 14 8PZ 0.00000 0.00000 -0.00474 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00099 + 16 9PY 0.00000 0.00000 0.00000 0.00099 0.00000 + 17 9PZ 0.00000 0.00000 0.00147 0.00000 0.00000 + 18 10D 0 0.00001 0.00021 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00019 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O V V + Eigenvalues -- -0.61930 -0.29718 -0.29718 -0.01718 0.07118 + 1 1 Si 1S 0.06801 0.00000 0.00000 0.00000 -0.01695 + 2 2S -0.27457 0.00000 0.00000 0.00000 0.13892 + 3 3S 0.53963 0.00000 0.00000 0.00000 0.00573 + 4 4S 0.52116 0.00000 0.00000 0.00000 -1.36520 + 5 5S 0.01243 0.00000 0.00000 0.00000 1.78882 + 6 6PX 0.00000 0.00000 -0.21642 0.00000 0.00000 + 7 6PY 0.00000 -0.21642 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.15472 0.00000 + 9 7PX 0.00000 0.00000 0.53100 0.00000 0.00000 + 10 7PY 0.00000 0.53100 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.33510 0.00000 + 12 8PX 0.00000 0.00000 0.57638 0.00000 0.00000 + 13 8PY 0.00000 0.57638 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.45901 0.00000 + 15 9PX 0.00000 0.00000 0.03877 0.00000 0.00000 + 16 9PY 0.00000 0.03877 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.43595 0.00000 + 18 10D 0 -0.00048 0.00000 0.00000 0.00000 -0.01068 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00768 0.00000 0.00000 0.00000 0.03050 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.07714 0.07714 0.08808 0.19972 0.19972 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00005 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00786 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.01688 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.06813 0.00000 + 5 5S 0.00000 0.00000 0.00000 -0.05576 0.00000 + 6 6PX 0.05737 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.05737 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.11606 0.00000 0.00000 + 9 7PX -0.09874 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.09874 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.20901 0.00000 0.00000 + 12 8PX -0.59350 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.59350 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.84402 0.00000 0.00000 + 15 9PX 1.24343 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 1.24343 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 1.17535 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.03313 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03844 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.98109 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.97842 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.20699 0.20699 0.20962 0.52569 0.52569 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.28777 + 7 6PY 0.00000 0.00000 0.00000 0.28777 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -1.33836 + 10 7PY 0.00000 0.00000 0.00000 -1.33836 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 1.53449 + 13 8PY 0.00000 0.00000 0.00000 1.53449 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.55740 + 16 9PY 0.00000 0.00000 0.00000 -0.55740 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.03844 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.05451 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.05451 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.97842 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.96909 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.96909 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.54628 0.54671 0.67210 0.67210 0.67776 + 1 1 Si 1S 0.00000 -0.09849 -0.00205 0.00000 0.00000 + 2 2S 0.00000 -0.26140 -0.00405 0.00000 0.00000 + 3 3S 0.00000 -2.33655 -0.04589 0.00000 0.00000 + 4 4S 0.00000 3.40691 0.05409 0.00000 0.00000 + 5 5S 0.00000 -1.35635 -0.00952 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.31164 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -1.38810 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 1.45466 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.53554 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 -0.02384 1.19473 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 1.19486 + 20 10D-1 0.00000 0.00000 0.00000 1.19486 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00461 -0.68236 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.68692 + 25 11D-1 0.00000 0.00000 0.00000 -0.68692 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + V V + Eigenvalues -- 0.67776 0.67990 + 1 1 Si 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4S 0.00000 0.00000 + 5 5S 0.00000 0.00000 + 6 6PX 0.00000 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 + 9 7PX 0.00000 0.00000 + 10 7PY 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 + 15 9PX 0.00000 0.00000 + 16 9PY 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 + 21 10D+2 0.00000 1.19423 + 22 10D-2 1.19423 0.00000 + 23 11D 0 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 + 26 11D+2 0.00000 -0.70002 + 27 11D-2 -0.70002 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07647 + 2 2S -0.29542 1.14260 + 3 3S 0.02904 -0.11574 0.29219 + 4 4S 0.03939 -0.16054 0.28070 0.27189 + 5 5S -0.00033 0.00185 0.00687 0.00639 0.00018 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.00008 0.00035 -0.00025 -0.00025 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00047 0.00191 -0.00415 -0.00400 -0.00010 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.03610 + 7 6PY 0.00000 1.03610 + 8 6PZ 0.00000 0.00000 0.98767 + 9 7PX -0.09631 0.00000 0.00000 0.28231 + 10 7PY 0.00000 -0.09631 0.00000 0.00000 0.28231 + 11 7PZ 0.00000 0.00000 0.02157 0.00000 0.00000 + 12 8PX -0.12788 0.00000 0.00000 0.30600 0.00000 + 13 8PY 0.00000 -0.12788 0.00000 0.00000 0.30600 + 14 8PZ 0.00000 0.00000 -0.00471 0.00000 0.00000 + 15 9PX -0.00741 0.00000 0.00000 0.02061 0.00000 + 16 9PY 0.00000 -0.00741 0.00000 0.00000 0.02061 + 17 9PZ 0.00000 0.00000 0.00146 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00047 + 12 8PX 0.00000 0.33223 + 13 8PY 0.00000 0.00000 0.33223 + 14 8PZ -0.00010 0.00000 0.00000 0.00002 + 15 9PX 0.00000 0.02235 0.00000 0.00000 0.00150 + 16 9PY 0.00000 0.00000 0.02235 0.00000 0.00000 + 17 9PZ 0.00003 0.00000 0.00000 -0.00001 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00150 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00006 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07647 + 2 2S -0.29542 1.14260 + 3 3S 0.02904 -0.11574 0.29219 + 4 4S 0.03939 -0.16054 0.28070 0.27189 + 5 5S -0.00033 0.00185 0.00687 0.00639 0.00018 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.00008 0.00035 -0.00025 -0.00025 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00047 0.00191 -0.00415 -0.00400 -0.00010 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.98926 + 7 6PY 0.00000 0.98926 + 8 6PZ 0.00000 0.00000 0.98767 + 9 7PX 0.01860 0.00000 0.00000 0.00035 + 10 7PY 0.00000 0.01860 0.00000 0.00000 0.00035 + 11 7PZ 0.00000 0.00000 0.02157 0.00000 0.00000 + 12 8PX -0.00314 0.00000 0.00000 -0.00006 0.00000 + 13 8PY 0.00000 -0.00314 0.00000 0.00000 -0.00006 + 14 8PZ 0.00000 0.00000 -0.00471 0.00000 0.00000 + 15 9PX 0.00098 0.00000 0.00000 0.00002 0.00000 + 16 9PY 0.00000 0.00098 0.00000 0.00000 0.00002 + 17 9PZ 0.00000 0.00000 0.00146 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00047 + 12 8PX 0.00000 0.00001 + 13 8PY 0.00000 0.00000 0.00001 + 14 8PZ -0.00010 0.00000 0.00000 0.00002 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00003 0.00000 0.00000 -0.00001 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00006 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15294 + 2 2S -0.15402 2.28521 + 3 3S -0.00168 -0.04287 0.58437 + 4 4S 0.00282 -0.08521 0.47908 0.54378 + 5 5S -0.00001 0.00048 0.00743 0.01058 0.00036 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.02536 + 7 6PY 0.00000 2.02536 + 8 6PZ 0.00000 0.00000 1.97534 + 9 7PX -0.02281 0.00000 0.00000 0.28266 + 10 7PY 0.00000 -0.02281 0.00000 0.00000 0.28266 + 11 7PZ 0.00000 0.00000 0.01266 0.00000 0.00000 + 12 8PX -0.01056 0.00000 0.00000 0.19430 0.00000 + 13 8PY 0.00000 -0.01056 0.00000 0.00000 0.19430 + 14 8PZ 0.00000 0.00000 -0.00076 0.00000 0.00000 + 15 9PX -0.00012 0.00000 0.00000 0.00424 0.00000 + 16 9PY 0.00000 -0.00012 0.00000 0.00000 0.00424 + 17 9PZ 0.00000 0.00000 0.00005 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00094 + 12 8PX 0.00000 0.33224 + 13 8PY 0.00000 0.00000 0.33224 + 14 8PZ -0.00013 0.00000 0.00000 0.00004 + 15 9PX 0.00000 0.01407 0.00000 0.00000 0.00151 + 16 9PY 0.00000 0.00000 0.01407 0.00000 0.00000 + 17 9PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00151 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00012 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00359 1.00180 1.00180 0.00000 + 3 3S 1.02633 0.51316 0.51316 0.00000 + 4 4S 0.95106 0.47553 0.47553 0.00000 + 5 5S 0.01884 0.00942 0.00942 0.00000 + 6 6PX 1.99187 0.99739 0.99449 0.00290 + 7 6PY 1.99187 0.99739 0.99449 0.00290 + 8 6PZ 1.98730 0.99365 0.99365 0.00000 + 9 7PX 0.45839 0.45262 0.00578 0.44684 + 10 7PY 0.45839 0.45262 0.00578 0.44684 + 11 7PZ 0.01349 0.00674 0.00674 0.00000 + 12 8PX 0.53004 0.53032 -0.00028 0.53061 + 13 8PY 0.53004 0.53032 -0.00028 0.53061 + 14 8PZ -0.00085 -0.00043 -0.00043 0.00000 + 15 9PX 0.01969 0.01967 0.00002 0.01965 + 16 9PY 0.01969 0.01967 0.00002 0.01965 + 17 9PZ 0.00006 0.00003 0.00003 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00012 0.00006 0.00006 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Si 14.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Si 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 32.4237 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.2068 YY= -16.2068 ZZ= -11.1975 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.6698 YY= -1.6698 ZZ= 3.3395 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -37.6326 YYYY= -37.6326 ZZZZ= -17.7973 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.5442 XXZZ= -9.2371 YYZZ= -9.2371 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-6.893492531684D+02 KE= 2.888257161968D+02 + Symmetry AG KE= 2.137776716731D+02 + Symmetry B1G KE=-4.086464881148D-55 + Symmetry B2G KE= 2.142475149728D-37 + Symmetry B3G KE= 2.142475149728D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 2.436854435438D+01 + Symmetry B2U KE= 2.533975008465D+01 + Symmetry B3U KE= 2.533975008465D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.819493 92.243656 + 2 (A1G)--O -6.163660 13.259644 + 3 (T1U)--O -4.270150 12.184272 + 4 (T1U)--O -4.270150 12.202323 + 5 (T1U)--O -4.261905 12.202323 + 6 O -0.619295 1.385536 + 7 O -0.297176 0.935103 + 8 O -0.297176 0.935103 + 9 V -0.017180 0.505387 + 10 V 0.071179 0.223697 + 11 V 0.077143 0.146073 + 12 V 0.077143 0.146073 + 13 V 0.088082 0.366490 + 14 V 0.199720 0.294301 + 15 V 0.199720 0.295450 + 16 V 0.206987 0.295450 + 17 V 0.206987 0.299047 + 18 V 0.209615 0.299047 + 19 V 0.525692 1.813592 + 20 V 0.525692 1.813592 + 21 V 0.546284 2.040943 + 22 V 0.546706 1.675658 + 23 V 0.672096 1.112591 + 24 V 0.672096 1.111208 + 25 V 0.677761 1.111208 + 26 V 0.677761 1.107611 + 27 V 0.679896 1.107611 + Total kinetic energy from orbitals= 2.906959225130D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.811270 0.811270 -1.622540 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.6225 172.126 61.419 57.415 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.8113 -86.063 -30.709 -28.707 1.0000 0.0000 0.0000 + Bcc 0.8113 -86.063 -30.709 -28.707 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:26:52 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Si1(3)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8470414\MP2=-288.903 + 1305\MP3=-288.9181088\PUHF=-288.8470414\PMP2-0=-288.9031305\MP4SDQ=-28 + 8.9218276\CCSD=-288.9223609\CCSD(T)=-288.9239161\RMSD=6.419e-09\PG=OH + [O(Si1)]\\@ + + + THERE IS NO SUBJECT, HOWEVER COMPLEX, + WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE + WILL NOT BECOME + MORE COMPLEX + QUOTED BY D. GORDON ROHMAN + Job cpu time: 0 days 0 hours 0 minutes 22.9 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:26:52 2019. diff --git a/G09/Small_core/Atoms/avdz/ccsdt_sc_avdz.template b/G09/Small_core/Atoms/avdz/ccsdt_sc_avdz.template new file mode 100644 index 0000000..2694725 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/ccsdt_sc_avdz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + diff --git a/G09/Small_core/Atoms/avdz/create_ezfio.sh b/G09/Small_core/Atoms/avdz/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Small_core/Atoms/avdz/create_input.sh b/G09/Small_core/Atoms/avdz/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Small_core/Atoms/avdz/create_input.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.g09_zmat ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.g09_zmat > ${MOL}.inp + echo >> ${MOL}.inp + echo >> ${MOL}.inp + done + +fi + diff --git a/G09/Small_core/Atoms/avdz/list_atoms b/G09/Small_core/Atoms/avdz/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Small_core/Atoms/avdz/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/Small_core/Atoms/avdz/run_g09.sh b/G09/Small_core/Atoms/avdz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Atoms/avdz/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Atoms/avdz/slurm-43348.out b/G09/Small_core/Atoms/avdz/slurm-43348.out new file mode 100644 index 0000000..25d9cb6 --- /dev/null +++ b/G09/Small_core/Atoms/avdz/slurm-43348.out @@ -0,0 +1,8 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 00000000000084e5, rsp 00007ffde0644ab8, rbp 00007ffde0644ae0 + rsi 000000000000000b, rdi 00000000000084e5, r8 00007f9c91b9b740 + r9 0000000000000000, r10 00007ffde0644520, r11 0000000000000206 + r12 00007ffde0644fe0, r13 000000000238f520, r14 00000000013c5630 + r15 00007f9c80e9da40 + --- traceback not available diff --git a/G09/Small_core/Atoms/avqz/Be.g09_zmat b/G09/Small_core/Atoms/avqz/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Small_core/Atoms/avqz/Be.inp b/G09/Small_core/Atoms/avqz/Be.inp new file mode 100644 index 0000000..119e3d0 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Be.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Small_core/Atoms/avqz/Be.out b/G09/Small_core/Atoms/avqz/Be.out new file mode 100644 index 0000000..4135c16 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Be.out @@ -0,0 +1,4281 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34044.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34045. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:11:54 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Fri Apr 5 14:11:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:11:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 38 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1463000000D+05 0.1327516170D-03 + 0.2191000000D+04 0.1035835056D-02 + 0.4982000000D+03 0.5434143175D-02 + 0.1409000000D+03 0.2232446363D-01 + 0.4586000000D+02 0.7612320048D-01 + 0.1647000000D+02 0.2034707062D+00 + 0.6319000000D+01 0.4053901546D+00 + 0.2535000000D+01 0.4144369862D+00 + Atom Be1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1409000000D+03 -0.3522177829D-03 + 0.4586000000D+02 -0.1571478792D-02 + 0.1647000000D+02 -0.1660997957D-01 + 0.6319000000D+01 -0.6834562510D-01 + 0.2535000000D+01 -0.3412886698D+00 + 0.1035000000D+01 -0.6320379960D+00 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2528000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1052000000D+00 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4261000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1551147000D-01 0.1000000000D+01 + Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1403000000D+02 0.3343303856D-01 + 0.3168000000D+01 0.2090156248D+00 + 0.9024000000D+00 0.8463721749D+00 + Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.3036000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.1130000000D+00 0.1000000000D+01 + Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.4286000000D-01 0.1000000000D+01 + Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.1062631000D-01 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1072000000D+01 0.1000000000D+01 + Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.4410000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1811000000D+00 0.1000000000D+01 + Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 + 0.3118689000D-01 0.1000000000D+01 + Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 + 0.4810000000D+00 0.1000000000D+01 + Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.2550000000D+00 0.1000000000D+01 + Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 + 0.6928315000D-01 0.1000000000D+01 + Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 + 0.4150000000D+00 0.1000000000D+01 + Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 + 0.1667140700D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 14 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 80 basis functions, 123 primitive gaussians, 105 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:11:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 3.50D-02 NBF= 20 8 8 8 3 11 11 11 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11 + Leave Link 302 at Fri Apr 5 14:11:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:11:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.06D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5153226234258 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) + (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) + (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) + (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Apr 5 14:11:56 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9850447. + IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206 + LenX= 32147206 LenY= 32135740 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5677031215493 + DIIS: error= 3.91D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5677031215493 IErMin= 1 ErrMin= 3.91D-02 + ErrMax= 3.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 1.82D-02 + IDIUse=3 WtCom= 6.09D-01 WtEn= 3.91D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + GapD= 0.357 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=9.28D-04 MaxDP=4.39D-02 OVMax= 1.64D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5702221065367 Delta-E= -0.002518984987 Rises=F Damp=T + DIIS: error= 2.03D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5702221065367 IErMin= 2 ErrMin= 2.03D-02 + ErrMax= 2.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-03 BMatP= 1.82D-02 + IDIUse=3 WtCom= 7.97D-01 WtEn= 2.03D-01 + Coeff-Com: -0.111D+01 0.211D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.887D+00 0.189D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=6.68D-04 MaxDP=3.73D-02 DE=-2.52D-03 OVMax= 4.42D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5729650462097 Delta-E= -0.002742939673 Rises=F Damp=F + DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5729650462097 IErMin= 3 ErrMin= 4.32D-04 + ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 5.06D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 + Coeff-Com: 0.282D+00-0.551D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.281D+00-0.549D+00 0.127D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=9.48D-05 MaxDP=6.41D-03 DE=-2.74D-03 OVMax= 2.01D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5729689881112 Delta-E= -0.000003941902 Rises=F Damp=F + DIIS: error= 4.31D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5729689881112 IErMin= 4 ErrMin= 4.31D-05 + ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-01 0.150D+00-0.420D+00 0.135D+01 + Coeff: -0.762D-01 0.150D+00-0.420D+00 0.135D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=1.51D-05 MaxDP=1.02D-03 DE=-3.94D-06 OVMax= 4.40D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5729691027154 Delta-E= -0.000000114604 Rises=F Damp=F + DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5729691027154 IErMin= 5 ErrMin= 2.24D-06 + ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 1.73D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.954D-02-0.188D-01 0.533D-01-0.197D+00 0.115D+01 + Coeff: 0.954D-02-0.188D-01 0.533D-01-0.197D+00 0.115D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=7.67D-07 MaxDP=2.61D-05 DE=-1.15D-07 OVMax= 2.47D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5729691030756 Delta-E= -0.000000000360 Rises=F Damp=F + DIIS: error= 2.53D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5729691030756 IErMin= 6 ErrMin= 2.53D-07 + ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 4.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.947D-03 0.186D-02-0.519D-02 0.204D-01-0.224D+00 0.121D+01 + Coeff: -0.947D-03 0.186D-02-0.519D-02 0.204D-01-0.224D+00 0.121D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=5.15D-06 DE=-3.60D-10 OVMax= 3.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -14.5729691030811 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.11D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.5729691030811 IErMin= 7 ErrMin= 2.11D-08 + ErrMax= 2.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-15 BMatP= 7.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D-03-0.302D-03 0.830D-03-0.344D-02 0.490D-01-0.302D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.153D-03-0.302D-03 0.830D-03-0.344D-02 0.490D-01-0.302D+00 + Coeff: 0.126D+01 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=6.64D-09 MaxDP=2.35D-07 DE=-5.50D-12 OVMax= 1.37D-07 + + SCF Done: E(ROHF) = -14.5729691031 A.U. after 7 cycles + NFock= 7 Conv=0.66D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457289134036D+01 PE=-3.363492975419D+01 EE= 4.489069310747D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:12:00 2019, MaxMem= 33554432 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 80 + NBasis= 80 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 80 NOA= 2 NOB= 2 NVA= 78 NVB= 78 + Singles contribution to E2= -0.3152112581D-17 + Leave Link 801 at Fri Apr 5 14:12:02 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33136914 + LASXX= 64126 LTotXX= 64126 LenRXX= 64126 + LTotAB= 68166 MaxLAS= 890400 LenRXY= 890400 + NonZer= 957600 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2920606 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33136914 + LASXX= 64126 LTotXX= 64126 LenRXX= 64126 + LTotAB= 64389 MaxLAS= 890400 LenRXY= 890400 + NonZer= 957600 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2920606 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6435102022D-04 E2= -0.4968226944D-03 + alpha-beta T2 = 0.3007669549D-01 E2= -0.4804215936D-01 + beta-beta T2 = 0.6435102022D-04 E2= -0.4968226944D-03 + ANorm= 0.1014990344D+01 + E2 = -0.4903580475D-01 EUMP2 = -0.14622004907827D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572969103D+02 E(PMP2)= -0.14622004908D+02 + Leave Link 804 at Fri Apr 5 14:12:08 2019, MaxMem= 33554432 cpu: 5.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9776265. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.10516803D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7855541D-03 conv= 1.00D-05. + RLE energy= -0.0480663177 + E3= -0.95277616D-02 EROMP3= -0.14631532669D+02 + E4(SDQ)= -0.41478496D-02 ROMP4(SDQ)= -0.14635680519D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.48046763E-01 E(Corr)= -14.621015866 + NORM(A)= 0.10139715D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.7660574D-02 conv= 1.00D-05. + RLE energy= -0.0489258120 + DE(Corr)= -0.57286254E-01 E(CORR)= -14.630255357 Delta=-9.24D-03 + NORM(A)= 0.10148875D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.4304083D-02 conv= 1.00D-05. + RLE energy= -0.0520580492 + DE(Corr)= -0.57697920E-01 E(CORR)= -14.630667023 Delta=-4.12D-04 + NORM(A)= 0.10190179D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.1794300D-02 conv= 1.00D-05. + RLE energy= -0.3028621941 + DE(Corr)= -0.59282501E-01 E(CORR)= -14.632251604 Delta=-1.58D-03 + NORM(A)= 0.26942333D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.6366445D+00 conv= 1.00D-05. + RLE energy= -0.5129052374 + DE(Corr)= -0.12209724 E(CORR)= -14.695066340 Delta=-6.28D-02 + NORM(A)= 0.44802652D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.9627671D+00 conv= 1.00D-05. + RLE energy= -0.1426440719 + DE(Corr)= -0.73308462E-01 E(CORR)= -14.646277565 Delta= 4.88D-02 + NORM(A)= 0.14576505D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.1669660D-01 conv= 1.00D-05. + RLE energy= -0.0531538110 + DE(Corr)= -0.96719529E-01 E(CORR)= -14.669688632 Delta=-2.34D-02 + NORM(A)= 0.10189917D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.9224915D-02 conv= 1.00D-05. + RLE energy= -0.0651258329 + DE(Corr)= -0.59742053E-01 E(CORR)= -14.632711156 Delta= 3.70D-02 + NORM(A)= 0.10442495D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.7248766D-03 conv= 1.00D-05. + RLE energy= -0.0689116768 + DE(Corr)= -0.65875028E-01 E(CORR)= -14.638844131 Delta=-6.13D-03 + NORM(A)= 0.10551413D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0078369D-02 conv= 1.00D-05. + RLE energy= -0.0670901482 + DE(Corr)= -0.67760086E-01 E(CORR)= -14.640729189 Delta=-1.89D-03 + NORM(A)= 0.10499907D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.9774119D-03 conv= 1.00D-05. + RLE energy= -0.0665383732 + DE(Corr)= -0.66887418E-01 E(CORR)= -14.639856521 Delta= 8.73D-04 + NORM(A)= 0.10483670D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.7885852D-04 conv= 1.00D-05. + RLE energy= -0.0666890338 + DE(Corr)= -0.66609225E-01 E(CORR)= -14.639578328 Delta= 2.78D-04 + NORM(A)= 0.10488066D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.7562027D-05 conv= 1.00D-05. + RLE energy= -0.0666822111 + DE(Corr)= -0.66685675E-01 E(CORR)= -14.639654779 Delta=-7.65D-05 + NORM(A)= 0.10487862D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.6340542D-06 conv= 1.00D-05. + RLE energy= -0.0666821592 + DE(Corr)= -0.66682193E-01 E(CORR)= -14.639651297 Delta= 3.48D-06 + NORM(A)= 0.10487860D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 9.9411776D-07 conv= 1.00D-05. + RLE energy= -0.0666821524 + DE(Corr)= -0.66682161E-01 E(CORR)= -14.639651264 Delta= 3.25D-08 + NORM(A)= 0.10487859D+01 + CI/CC converged in 15 iterations to DelEn= 3.25D-08 Conv= 1.00D-07 ErrA1= 9.94D-07 Conv= 1.00D-05 + Largest amplitude= 9.95D-02 + Time for triples= 10.51 seconds. + T4(CCSD)= -0.50372696D-03 + T5(CCSD)= 0.83223443D-05 + CCSD(T)= -0.14640146669D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:14:43 2019, MaxMem= 33554432 cpu: 16.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G) + (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) (?B) + (T2G) (?B) (T2G) (?B) (T2G) (?B) (?B) (?B) (A2U) + (?A) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) + (EG) (T2G) (?B) (T2G) (?B) (T2G) (T2G) (?B) (?B) + (?B) (?B) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) + (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73268 -0.30927 + Alpha virt. eigenvalues -- 0.01955 0.01955 0.01955 0.03387 0.06304 + Alpha virt. eigenvalues -- 0.06304 0.06304 0.10387 0.10387 0.10387 + Alpha virt. eigenvalues -- 0.10387 0.10387 0.20098 0.22690 0.22690 + Alpha virt. eigenvalues -- 0.22690 0.29552 0.29552 0.29552 0.29552 + Alpha virt. eigenvalues -- 0.29552 0.29552 0.29552 0.51832 0.51832 + Alpha virt. eigenvalues -- 0.51832 0.51832 0.51832 0.71645 0.71645 + Alpha virt. eigenvalues -- 0.71645 0.79858 0.85190 0.85190 0.85190 + Alpha virt. eigenvalues -- 0.85190 0.85190 0.85190 0.85190 0.85190 + Alpha virt. eigenvalues -- 0.85190 1.05568 1.05568 1.05568 1.05568 + Alpha virt. eigenvalues -- 1.05568 1.05568 1.05568 1.57641 1.57641 + Alpha virt. eigenvalues -- 1.57641 1.57641 1.57641 2.45105 2.45105 + Alpha virt. eigenvalues -- 2.45105 2.45105 2.45105 2.45105 2.45105 + Alpha virt. eigenvalues -- 2.45105 2.45105 2.45685 2.45685 2.45685 + Alpha virt. eigenvalues -- 2.62280 2.62280 2.62280 2.62280 2.62280 + Alpha virt. eigenvalues -- 2.62280 2.62280 4.27172 4.27172 4.27172 + Alpha virt. eigenvalues -- 4.27172 4.27172 7.20494 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -4.73268 -0.30927 0.01955 0.01955 0.01955 + 1 1 Be 1S 0.68734 -0.12497 0.00000 0.00000 0.00000 + 2 2S -0.35179 0.19168 0.00000 0.00000 0.00000 + 3 3S 0.01324 0.25254 0.00000 0.00000 0.00000 + 4 4S -0.00542 0.58397 0.00000 0.00000 0.00000 + 5 5S 0.00217 0.28857 0.00000 0.00000 0.00000 + 6 6S -0.00055 0.00241 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.02745 + 8 7PY 0.00000 0.00000 0.00000 0.02745 0.00000 + 9 7PZ 0.00000 0.00000 0.02745 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.04604 + 11 8PY 0.00000 0.00000 0.00000 0.04604 0.00000 + 12 8PZ 0.00000 0.00000 0.04604 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.15036 + 14 9PY 0.00000 0.00000 0.00000 0.15036 0.00000 + 15 9PZ 0.00000 0.00000 0.15036 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00259 + 17 10PY 0.00000 0.00000 0.00000 0.00259 0.00000 + 18 10PZ 0.00000 0.00000 0.00259 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.93942 + 20 11PY 0.00000 0.00000 0.00000 0.93942 0.00000 + 21 11PZ 0.00000 0.00000 0.93942 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.03387 0.06304 0.06304 0.06304 0.10387 + 1 1 Be 1S 0.02552 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.05583 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.18709 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.35068 0.00000 0.00000 0.00000 0.00000 + 5 5S -1.50260 0.00000 0.00000 0.00000 0.00000 + 6 6S 1.84887 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.05652 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.05652 0.00000 + 9 7PZ 0.00000 0.00000 0.05652 0.00000 0.00000 + 10 8PX 0.00000 0.19950 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.19950 0.00000 + 12 8PZ 0.00000 0.00000 0.19950 0.00000 0.00000 + 13 9PX 0.00000 0.03735 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.03735 0.00000 + 15 9PZ 0.00000 0.00000 0.03735 0.00000 0.00000 + 16 10PX 0.00000 1.03013 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 1.03013 0.00000 + 18 10PZ 0.00000 0.00000 1.03013 0.00000 0.00000 + 19 11PX 0.00000 -0.77681 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.77681 0.00000 + 21 11PZ 0.00000 0.00000 -0.77681 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00054 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00567 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00283 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.02964 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00414 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.04337 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.09602 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 1.00561 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V + Eigenvalues -- 0.10387 0.10387 0.10387 0.10387 0.20098 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.08369 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.07286 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.42543 + 4 4S 0.00000 0.00000 0.00000 0.00000 -3.05063 + 5 5S 0.00000 0.00000 0.00000 0.00000 3.95553 + 6 6S 0.00000 0.00000 0.00000 0.00000 -1.50685 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.00567 0.00000 + 23 12D+1 0.00000 0.00000 -0.00570 0.00000 0.00000 + 24 12D-1 0.00000 -0.00570 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00054 0.00000 + 26 12D-2 -0.00570 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.02964 0.00000 + 28 13D+1 0.00000 0.00000 0.02977 0.00000 0.00000 + 29 13D-1 0.00000 0.02977 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.00283 0.00000 + 31 13D-2 0.02977 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.04337 0.00000 + 33 14D+1 0.00000 0.00000 -0.04357 0.00000 0.00000 + 34 14D-1 0.00000 -0.04357 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00414 0.00000 + 36 14D-2 -0.04357 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 1.00561 0.00000 + 38 15D+1 0.00000 0.00000 1.01018 0.00000 0.00000 + 39 15D-1 0.00000 1.01018 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.09602 0.00000 + 41 15D-2 1.01018 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T1U)--V (T1U)--V (T1U)--V V V + Eigenvalues -- 0.22690 0.22690 0.22690 0.29552 0.29552 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX -0.13390 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.13390 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.13390 0.00000 0.00000 + 10 8PX -0.02529 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.02529 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.02529 0.00000 0.00000 + 13 9PX -1.46248 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -1.46248 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -1.46248 0.00000 0.00000 + 16 10PX 1.64224 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 1.64224 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 1.64224 0.00000 0.00000 + 19 11PX -0.47876 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 -0.47876 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -0.47876 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.03239 + 44 16F-1 0.00000 0.00000 0.00000 0.05292 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.05715 + 48 16F-3 0.00000 0.00000 0.00000 0.03892 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.07544 + 51 17F-1 0.00000 0.00000 0.00000 -0.12326 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.13312 + 55 17F-3 0.00000 0.00000 0.00000 -0.09065 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.51658 + 58 18F-1 0.00000 0.00000 0.00000 0.84404 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.91152 + 62 18F-3 0.00000 0.00000 0.00000 0.62075 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V (A2U)--V V V + Eigenvalues -- 0.29552 0.29552 0.29552 0.29552 0.29552 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.04713 -0.04575 + 43 16F+1 0.05715 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.03892 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.04575 0.04713 + 46 16F-2 0.00000 0.00000 0.06569 0.00000 0.00000 + 47 16F+3 0.03239 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.05292 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.10979 0.10657 + 50 17F+1 -0.13312 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.09065 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.10657 -0.10979 + 53 17F-2 0.00000 0.00000 -0.15301 0.00000 0.00000 + 54 17F+3 -0.07544 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 -0.12326 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.75181 -0.72973 + 57 18F+1 0.91152 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -0.62075 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.72973 0.75181 + 60 18F-2 0.00000 0.00000 1.04773 0.00000 0.00000 + 61 18F+3 0.51658 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.84404 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V + Eigenvalues -- 0.51832 0.51832 0.51832 0.51832 0.51832 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.08235 0.00000 0.00000 0.02529 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.08615 + 24 12D-1 0.00000 0.00000 0.08615 0.00000 0.00000 + 25 12D+2 -0.02529 0.00000 0.00000 0.08235 0.00000 + 26 12D-2 0.00000 0.08615 0.00000 0.00000 0.00000 + 27 13D 0 -0.26935 0.00000 0.00000 -0.08270 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.28176 + 29 13D-1 0.00000 0.00000 -0.28176 0.00000 0.00000 + 30 13D+2 0.08270 0.00000 0.00000 -0.26935 0.00000 + 31 13D-2 0.00000 -0.28176 0.00000 0.00000 0.00000 + 32 14D 0 1.16929 0.00000 0.00000 0.35901 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 1.22317 + 34 14D-1 0.00000 0.00000 1.22317 0.00000 0.00000 + 35 14D+2 -0.35901 0.00000 0.00000 1.16929 0.00000 + 36 14D-2 0.00000 1.22317 0.00000 0.00000 0.00000 + 37 15D 0 -0.30485 0.00000 0.00000 -0.09360 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.31889 + 39 15D-1 0.00000 0.00000 -0.31889 0.00000 0.00000 + 40 15D+2 0.09360 0.00000 0.00000 -0.30485 0.00000 + 41 15D-2 0.00000 -0.31889 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V V + Eigenvalues -- 0.71645 0.71645 0.71645 0.79858 0.85190 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.13534 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.53385 0.00000 + 3 3S 0.00000 0.00000 0.00000 -3.52349 0.00000 + 4 4S 0.00000 0.00000 0.00000 4.93540 0.00000 + 5 5S 0.00000 0.00000 0.00000 -2.86670 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.78104 0.00000 + 7 7PX 0.00000 0.00000 -0.13825 0.00000 0.00000 + 8 7PY -0.13825 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -0.13825 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 -1.54998 0.00000 0.00000 + 11 8PY -1.54998 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 -1.54998 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 2.13979 0.00000 0.00000 + 14 9PY 2.13979 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 2.13979 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -1.07901 0.00000 0.00000 + 17 10PY -1.07901 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 -1.07901 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.24263 0.00000 0.00000 + 20 11PY 0.24263 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.24263 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.17946 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.02958 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 1.07893 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.17783 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T2G)--V V (T2G)--V V (T2G)--V + Eigenvalues -- 0.85190 0.85190 0.85190 0.85190 0.85190 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.15689 0.00000 0.08096 0.00000 -0.04374 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.02958 0.00000 + 66 19G+2 0.08830 0.00000 0.10812 0.00000 -0.11659 + 67 19G-2 0.00000 -0.13818 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.17946 0.00000 + 70 19G+4 -0.02589 0.00000 -0.12181 0.00000 -0.13256 + 71 19G-4 0.00000 0.11827 0.00000 0.00000 0.00000 + 72 20G 0 0.94322 0.00000 -0.48672 0.00000 0.26299 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.17783 0.00000 + 75 20G+2 -0.53087 0.00000 -0.65002 0.00000 0.70098 + 76 20G-2 0.00000 0.83075 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 1.07893 0.00000 + 79 20G+4 0.15568 0.00000 0.73233 0.00000 0.79698 + 80 20G-4 0.00000 -0.71104 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V (A2U)--V V + Eigenvalues -- 0.85190 0.85190 0.85190 1.05568 1.05568 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.38332 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 -0.39026 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.07325 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 1.38318 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 1.40821 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.26431 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.41384 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 -0.42132 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.07908 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 -0.16622 0.07384 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 -0.11827 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 -0.07384 -0.16622 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 -0.13818 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.99931 -0.44396 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.71104 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.44396 0.99931 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.83075 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 1.05568 1.05568 1.05568 1.05568 1.05568 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.01172 0.00000 -0.39008 0.00000 0.00000 + 43 16F+1 0.00000 -0.38513 0.00000 0.06306 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.07325 + 45 16F+2 -0.39008 0.00000 0.01172 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 -0.06306 0.00000 -0.38513 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.38332 + 49 17F 0 0.04228 0.00000 1.40757 0.00000 0.00000 + 50 17F+1 0.00000 1.38970 0.00000 -0.22754 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.26431 + 52 17F+2 1.40757 0.00000 -0.04228 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.22754 0.00000 1.38970 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 1.38318 + 56 18F 0 -0.01265 0.00000 -0.42113 0.00000 0.00000 + 57 18F+1 0.00000 -0.41579 0.00000 0.06808 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.07908 + 59 18F+2 -0.42113 0.00000 0.01265 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -0.06808 0.00000 -0.41579 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.41384 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + (EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V + Eigenvalues -- 1.57641 1.57641 1.57641 1.57641 1.57641 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.19184 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 -0.19184 0.00000 0.00000 + 24 12D-1 0.00000 -0.19184 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.19184 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.19184 + 27 13D 0 1.63524 0.00000 0.00000 0.00002 0.00000 + 28 13D+1 0.00000 0.00000 1.63524 0.00000 0.00000 + 29 13D-1 0.00000 1.63524 0.00000 0.00000 0.00000 + 30 13D+2 -0.00002 0.00000 0.00000 1.63524 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 1.63524 + 32 14D 0 -1.03366 0.00000 0.00000 -0.00001 0.00000 + 33 14D+1 0.00000 0.00000 -1.03366 0.00000 0.00000 + 34 14D-1 0.00000 -1.03366 0.00000 0.00000 0.00000 + 35 14D+2 0.00001 0.00000 0.00000 -1.03366 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.03366 + 37 15D 0 0.15801 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.15801 0.00000 0.00000 + 39 15D-1 0.00000 0.15801 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.15801 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.15801 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + V (T2G)--V V (T2G)--V (T2G)--V + Eigenvalues -- 2.45105 2.45105 2.45105 2.45105 2.45105 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.61269 0.00000 -0.57644 0.86815 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 1.20878 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.86190 0.00000 0.84637 -0.04630 + 67 19G-2 0.00000 0.00000 1.20754 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 -0.01461 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 -0.58574 0.00000 0.64244 0.83996 + 71 19G-4 0.00000 0.00000 -0.05656 0.00000 0.00000 + 72 20G 0 0.00000 -0.27701 0.00000 0.26062 -0.39251 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -0.54652 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 -0.38969 0.00000 -0.38267 0.02093 + 76 20G-2 0.00000 0.00000 -0.54596 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00660 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.26483 0.00000 -0.29046 -0.37977 + 80 20G-4 0.00000 0.00000 0.02557 0.00000 0.00000 + 61 62 63 64 65 + V V V V (T1U)--V + Eigenvalues -- 2.45105 2.45105 2.45105 2.45105 2.45685 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 -1.45387 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 1.83983 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -1.27989 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.53678 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.11964 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 1.13013 0.00000 0.00000 0.42916 0.00000 + 65 19G-1 0.00000 0.01461 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.05656 0.00000 0.00000 + 68 19G+3 -0.42916 0.00000 0.00000 1.13013 0.00000 + 69 19G-3 0.00000 1.20878 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 1.20754 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 -0.51096 0.00000 0.00000 -0.19403 0.00000 + 74 20G-1 0.00000 -0.00660 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 -0.02557 0.00000 0.00000 + 77 20G+3 0.19403 0.00000 0.00000 -0.51096 0.00000 + 78 20G-3 0.00000 -0.54652 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 -0.54596 0.00000 0.00000 + 66 67 68 69 70 + (T1U)--V (T1U)--V V V (A2U)--V + Eigenvalues -- 2.45685 2.45685 2.62280 2.62280 2.62280 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX -1.45387 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -1.45387 0.00000 0.00000 0.00000 + 10 8PX 1.83983 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 1.83983 0.00000 0.00000 0.00000 + 13 9PX -1.27989 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 -1.27989 0.00000 0.00000 0.00000 + 16 10PX 0.53678 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.53678 0.00000 0.00000 0.00000 + 19 11PX -0.11964 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 -0.11964 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.00774 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.74794 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 1.70845 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 1.70846 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 1.53605 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00572 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.55279 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -1.26268 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -1.26269 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 -1.13526 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 -0.00104 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 -0.10050 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.22956 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.22956 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.20640 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + V V V V (EG)--V + Eigenvalues -- 2.62280 2.62280 2.62280 2.62280 4.27172 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 1.59898 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.07085 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.50813 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.06683 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.60128 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.02664 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.08218 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00364 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 1.70845 0.00000 + 43 16F+1 0.00000 0.90372 1.44987 0.00000 0.00000 + 44 16F-1 1.53605 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00774 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 1.44987 -0.90372 0.00000 0.00000 + 48 16F-3 0.74794 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -1.26268 0.00000 + 50 17F+1 0.00000 -0.66792 -1.07158 0.00000 0.00000 + 51 17F-1 -1.13526 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.00572 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -1.07158 0.66792 0.00000 0.00000 + 55 17F-3 -0.55279 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.22956 0.00000 + 57 18F+1 0.00000 0.12143 0.19482 0.00000 0.00000 + 58 18F-1 0.20640 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00104 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.19482 -0.12143 0.00000 0.00000 + 62 18F-3 0.10050 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V + Eigenvalues -- 4.27172 4.27172 4.27172 4.27172 7.20494 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 1.90733 + 2 2S 0.00000 0.00000 0.00000 0.00000 2.66476 + 3 3S 0.00000 0.00000 0.00000 0.00000 2.27463 + 4 4S 0.00000 0.00000 0.00000 0.00000 -2.11322 + 5 5S 0.00000 0.00000 0.00000 0.00000 1.08855 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.29868 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.07085 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 1.60055 0.00000 0.00000 + 24 12D-1 0.00000 1.60055 0.00000 0.00000 0.00000 + 25 12D+2 1.59898 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 1.60055 0.00000 + 27 13D 0 0.06683 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 -1.50961 0.00000 0.00000 + 29 13D-1 0.00000 -1.50961 0.00000 0.00000 0.00000 + 30 13D+2 -1.50813 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 -1.50961 0.00000 + 32 14D 0 -0.02664 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.60187 0.00000 0.00000 + 34 14D-1 0.00000 0.60187 0.00000 0.00000 0.00000 + 35 14D+2 0.60128 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.60187 0.00000 + 37 15D 0 0.00364 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.08226 0.00000 0.00000 + 39 15D-1 0.00000 -0.08226 0.00000 0.00000 0.00000 + 40 15D+2 -0.08218 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 -0.08226 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 0.48805 + 2 2S -0.26576 0.16050 + 3 3S -0.02246 0.04375 0.06395 + 4 4S -0.07670 0.11385 0.14741 0.34105 + 5 5S -0.03457 0.05455 0.07291 0.16851 0.08328 + 6 6S -0.00068 0.00065 0.00060 0.00141 0.00069 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 0.48805 + 2 2S -0.26576 0.16050 + 3 3S -0.02246 0.04375 0.06395 + 4 4S -0.07670 0.11385 0.14741 0.34105 + 5 5S -0.03457 0.05455 0.07291 0.16851 0.08328 + 6 6S -0.00068 0.00065 0.00060 0.00141 0.00069 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 0.97611 + 2 2S 0.43367 0.32100 + 3 3S -0.01377 -0.05377 0.12791 + 4 4S -0.02588 -0.08462 0.25637 0.68210 + 5 5S -0.00608 -0.02213 0.08589 0.29059 0.16656 + 6 6S -0.00006 -0.00013 0.00038 0.00154 0.00115 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.36399 0.68200 0.68200 0.00000 + 2 2S 0.59402 0.29701 0.29701 0.00000 + 3 3S 0.40301 0.20150 0.20150 0.00000 + 4 4S 1.12009 0.56005 0.56005 0.00000 + 5 5S 0.51598 0.25799 0.25799 0.00000 + 6 6S 0.00291 0.00145 0.00145 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.3229 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7666 YY= -7.7666 ZZ= -7.7666 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.4015 YYYY= -20.4015 ZZZZ= -20.4015 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.8005 XXZZ= -6.8005 YYZZ= -6.8005 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363492959796D+01 KE= 1.457289134036D+01 + Symmetry AG KE= 1.457289134036D+01 + Symmetry B1G KE= 2.452860577398D-61 + Symmetry B2G KE= 2.344187960726D-61 + Symmetry B3G KE= 2.413046703852D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732679 6.785364 + 2 (A1G)--O -0.309271 0.501082 + 3 (T1U)--V 0.019546 0.044810 + 4 (T1U)--V 0.019546 0.044810 + 5 (T1U)--V 0.019546 0.044810 + 6 (A1G)--V 0.033866 0.060920 + 7 (T1U)--V 0.063044 0.189456 + 8 (T1U)--V 0.063044 0.189456 + 9 (T1U)--V 0.063044 0.189456 + 10 (EG)--V 0.103865 0.108153 + 11 (T2G)--V 0.103865 0.108153 + 12 (T2G)--V 0.103865 0.108153 + 13 (T2G)--V 0.103865 0.108153 + 14 (EG)--V 0.103865 0.108153 + 15 (A1G)--V 0.200981 0.369889 + 16 (T1U)--V 0.226897 0.436945 + 17 (T1U)--V 0.226897 0.436945 + 18 (T1U)--V 0.226897 0.436945 + 19 V 0.295524 0.301882 + 20 V 0.295524 0.301882 + 21 V 0.295524 0.301882 + 22 V 0.295524 0.301882 + 23 (A2U)--V 0.295524 0.301882 + 24 V 0.295524 0.301882 + 25 V 0.295524 0.301882 + 26 (EG)--V 0.518323 0.617193 + 27 (T2G)--V 0.518323 0.617193 + 28 (T2G)--V 0.518323 0.617193 + 29 (EG)--V 0.518323 0.617193 + 30 (T2G)--V 0.518323 0.617193 + 31 (T1U)--V 0.716450 1.180611 + 32 (T1U)--V 0.716450 1.180611 + 33 (T1U)--V 0.716450 1.180611 + 34 (A1G)--V 0.798577 1.649804 + 35 V 0.851904 0.872559 + 36 (T2G)--V 0.851904 0.872559 + 37 V 0.851904 0.872559 + 38 (T2G)--V 0.851904 0.872559 + 39 V 0.851904 0.872559 + 40 (T2G)--V 0.851904 0.872559 + 41 V 0.851904 0.872559 + 42 V 0.851904 0.872559 + 43 V 0.851904 0.872559 + 44 (A2U)--V 1.055680 1.131695 + 45 V 1.055680 1.131695 + 46 V 1.055680 1.131695 + 47 V 1.055680 1.131695 + 48 V 1.055680 1.131695 + 49 V 1.055680 1.131695 + 50 V 1.055680 1.131695 + 51 (EG)--V 1.576414 1.907516 + 52 (T2G)--V 1.576414 1.907516 + 53 (T2G)--V 1.576414 1.907516 + 54 (EG)--V 1.576414 1.907516 + 55 (T2G)--V 1.576414 1.907516 + 56 V 2.451046 2.615054 + 57 (T2G)--V 2.451046 2.615054 + 58 V 2.451046 2.615054 + 59 (T2G)--V 2.451046 2.615054 + 60 (T2G)--V 2.451046 2.615054 + 61 V 2.451046 2.615054 + 62 V 2.451046 2.615054 + 63 V 2.451046 2.615054 + 64 V 2.451046 2.615054 + 65 (T1U)--V 2.456848 4.255349 + 66 (T1U)--V 2.456848 4.255349 + 67 (T1U)--V 2.456848 4.255349 + 68 V 2.622801 2.936526 + 69 V 2.622801 2.936526 + 70 (A2U)--V 2.622801 2.936526 + 71 V 2.622801 2.936526 + 72 V 2.622801 2.936526 + 73 V 2.622801 2.936526 + 74 V 2.622801 2.936526 + 75 (EG)--V 4.271722 5.233831 + 76 (EG)--V 4.271722 5.233831 + 77 (T2G)--V 4.271722 5.233831 + 78 (T2G)--V 4.271722 5.233831 + 79 (T2G)--V 4.271722 5.233831 + 80 (A1G)--V 7.204944 17.960992 + Total kinetic energy from orbitals= 1.457289134036D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:14:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\Be1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + \\G2\\0,1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5729691\MP2= + -14.6220049\MP3=-14.6315327\PUHF=-14.5729691\PMP2-0=-14.6220049\MP4SDQ + =-14.6356805\CCSD=-14.6396513\CCSD(T)=-14.6401467\RMSD=6.645e-09\PG=OH + [O(Be1)]\\@ + + + ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. + + -- BRET HARTE + Job cpu time: 0 days 0 hours 0 minutes 26.6 seconds. + File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:14:43 2019. diff --git a/G09/Small_core/Atoms/avqz/C.g09_zmat b/G09/Small_core/Atoms/avqz/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Small_core/Atoms/avqz/C.inp b/G09/Small_core/Atoms/avqz/C.inp new file mode 100644 index 0000000..ef99184 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/C.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Small_core/Atoms/avqz/C.out b/G09/Small_core/Atoms/avqz/C.out new file mode 100644 index 0000000..78683c0 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/C.out @@ -0,0 +1,4324 @@ + Entering Gaussian System, Link 0=g09 + Input=C.inp + Output=C.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34060.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34061. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:14:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 12 + AtmWgt= 12.0000000 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 6.0000000 + Leave Link 101 at Fri Apr 5 14:14:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry C(3) + Framework group OH[O(C)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:14:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 38 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3398000000D+05 0.1468124114D-03 + 0.5089000000D+04 0.1116460016D-02 + 0.1157000000D+04 0.5890887108D-02 + 0.3266000000D+03 0.2421725547D-01 + 0.1061000000D+03 0.8317163879D-01 + 0.3811000000D+02 0.2205684777D+00 + 0.1475000000D+02 0.4287314969D+00 + 0.6035000000D+01 0.3643614225D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5089000000D+04 -0.1002265364D-04 + 0.3266000000D+03 -0.4365894368D-03 + 0.1061000000D+03 -0.1932312730D-02 + 0.3811000000D+02 -0.2148394772D-01 + 0.1475000000D+02 -0.9030916566D-01 + 0.6035000000D+01 -0.4187915117D+00 + 0.2530000000D+01 -0.5318019058D+00 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.7355000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2905000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1111000000D+00 0.1000000000D+01 + Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.4145000000D-01 0.1000000000D+01 + Atom C1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.3451000000D+02 0.3168785521D-01 + 0.7915000000D+01 0.2128943073D+00 + 0.2368000000D+01 0.8395867520D+00 + Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.8132000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.2890000000D+00 0.1000000000D+01 + Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1007000000D+00 0.1000000000D+01 + Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.3218000000D-01 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1848000000D+01 0.1000000000D+01 + Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.6490000000D+00 0.1000000000D+01 + Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.2280000000D+00 0.1000000000D+01 + Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 + 0.7660000000D-01 0.1000000000D+01 + Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 + 0.1419000000D+01 0.1000000000D+01 + Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.4850000000D+00 0.1000000000D+01 + Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 + 0.1870000000D+00 0.1000000000D+01 + Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 + 0.1011000000D+01 0.1000000000D+01 + Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 + 0.4240000000D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 14 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 80 basis functions, 124 primitive gaussians, 105 cartesian basis functions + 4 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:14:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 4.08D-02 NBF= 20 8 8 8 3 11 11 11 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11 + Leave Link 302 at Fri Apr 5 14:14:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:14:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.22D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -37.5370792543535 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) + (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) + (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1G) (T1G) + (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) + (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Fri Apr 5 14:14:45 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9851027. + IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206 + LenX= 32147206 LenY= 32135740 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -37.6766815805991 + DIIS: error= 5.97D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -37.6766815805991 IErMin= 1 ErrMin= 5.97D-02 + ErrMax= 5.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-02 BMatP= 5.28D-02 + IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.141 Goal= None Shift= 0.000 + GapD= 0.141 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.47D-03 MaxDP=4.16D-02 OVMax= 1.20D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6803319043360 Delta-E= -0.003650323737 Rises=F Damp=T + DIIS: error= 2.91D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -37.6803319043360 IErMin= 2 ErrMin= 2.91D-02 + ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 5.28D-02 + IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 + Coeff-Com: -0.688D+00 0.169D+01 + Coeff-En: 0.248D+00 0.752D+00 + Coeff: -0.415D+00 0.142D+01 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=2.47D-03 MaxDP=9.12D-02 DE=-3.65D-03 OVMax= 2.19D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6661740721887 Delta-E= 0.014157832147 Rises=F Damp=F + DIIS: error= 2.63D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -37.6803319043360 IErMin= 3 ErrMin= 2.63D-02 + ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-03 BMatP= 1.39D-02 + IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01 + Coeff-Com: -0.557D+00 0.106D+01 0.493D+00 + Coeff-En: 0.000D+00 0.718D+00 0.282D+00 + Coeff: -0.411D+00 0.973D+00 0.437D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.78D-03 MaxDP=6.51D-02 DE= 1.42D-02 OVMax= 1.22D-01 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6864844115139 Delta-E= -0.020310339325 Rises=F Damp=F + DIIS: error= 7.45D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -37.6864844115139 IErMin= 4 ErrMin= 7.45D-03 + ErrMax= 7.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-04 BMatP= 9.37D-03 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.45D-02 + Coeff-Com: -0.317D+00 0.600D+00 0.124D+00 0.593D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.294D+00 0.555D+00 0.115D+00 0.624D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.87D-04 MaxDP=1.02D-02 DE=-2.03D-02 OVMax= 2.32D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6877975850911 Delta-E= -0.001313173577 Rises=F Damp=F + DIIS: error= 4.17D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -37.6877975850911 IErMin= 5 ErrMin= 4.17D-03 + ErrMax= 4.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 7.29D-04 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02 + Coeff-Com: -0.109D+00 0.213D+00 0.920D-01-0.835D+00 0.164D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.104D+00 0.204D+00 0.881D-01-0.801D+00 0.161D+01 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=1.86D-04 MaxDP=5.83D-03 DE=-1.31D-03 OVMax= 1.53D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882332556974 Delta-E= -0.000435670606 Rises=F Damp=F + DIIS: error= 1.69D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -37.6882332556974 IErMin= 6 ErrMin= 1.69D-03 + ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 2.05D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 + Coeff-Com: 0.497D-01-0.925D-01-0.553D-01 0.267D+00-0.130D+01 0.213D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.489D-01-0.909D-01-0.543D-01 0.263D+00-0.128D+01 0.211D+01 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=2.25D-04 MaxDP=8.29D-03 DE=-4.36D-04 OVMax= 1.77D-02 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882890071674 Delta-E= -0.000055751470 Rises=F Damp=F + DIIS: error= 9.20D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -37.6882890071674 IErMin= 7 ErrMin= 9.20D-04 + ErrMax= 9.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 3.35D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03 + EnCoef did 11 forward-backward iterations + Coeff-Com: -0.218D-04-0.403D-03 0.104D-02 0.101D+00-0.340D+00 0.680D+00 + Coeff-Com: 0.558D+00 + Coeff-En: 0.000D+00 0.000D+00 0.333D-01 0.000D+00 0.000D+00 0.129D-01 + Coeff-En: 0.954D+00 + Coeff: -0.216D-04-0.399D-03 0.133D-02 0.100D+00-0.337D+00 0.674D+00 + Coeff: 0.561D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=9.34D-05 MaxDP=3.56D-03 DE=-5.58D-05 OVMax= 6.95D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6883226488028 Delta-E= -0.000033641635 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -37.6883226488028 IErMin= 8 ErrMin= 1.90D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 1.23D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.503D-03 0.898D-03 0.114D-02-0.218D-02 0.264D-01-0.390D-01 + Coeff-Com: 0.617D-01 0.951D+00 + Coeff: -0.503D-03 0.898D-03 0.114D-02-0.218D-02 0.264D-01-0.390D-01 + Coeff: 0.617D-01 0.951D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=4.04D-05 DE=-3.36D-05 OVMax= 5.86D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6883226589454 Delta-E= -0.000000010143 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -37.6883226589454 IErMin= 9 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 6.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.620D-04 0.116D-03-0.419D-04 0.117D-02-0.485D-02 0.612D-02 + Coeff-Com: 0.895D-02-0.308D+00 0.130D+01 + Coeff: -0.620D-04 0.116D-03-0.419D-04 0.117D-02-0.485D-02 0.612D-02 + Coeff: 0.895D-02-0.308D+00 0.130D+01 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.27D-06 MaxDP=4.80D-05 DE=-1.01D-08 OVMax= 8.98D-05 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6883226654859 Delta-E= -0.000000006540 Rises=F Damp=F + DIIS: error= 8.34D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -37.6883226654859 IErMin=10 ErrMin= 8.34D-07 + ErrMax= 8.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-12 BMatP= 2.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D-05-0.696D-05 0.542D-05-0.174D-03 0.594D-03-0.108D-02 + Coeff-Com: -0.952D-03 0.463D-01-0.161D+00 0.112D+01 + Coeff: 0.395D-05-0.696D-05 0.542D-05-0.174D-03 0.594D-03-0.108D-02 + Coeff: -0.952D-03 0.463D-01-0.161D+00 0.112D+01 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=6.51D-08 MaxDP=2.23D-06 DE=-6.54D-09 OVMax= 5.40D-06 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6883226655055 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 5.10D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -37.6883226655055 IErMin=11 ErrMin= 5.10D-08 + ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 7.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-06-0.349D-06 0.319D-06-0.596D-05 0.381D-04-0.360D-04 + Coeff-Com: -0.746D-04 0.144D-02-0.748D-02-0.114D-01 0.102D+01 + Coeff: 0.172D-06-0.349D-06 0.319D-06-0.596D-05 0.381D-04-0.360D-04 + Coeff: -0.746D-04 0.144D-02-0.748D-02-0.114D-01 0.102D+01 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=4.12D-09 MaxDP=1.44D-07 DE=-1.96D-11 OVMax= 3.28D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -37.6883226655 A.U. after 11 cycles + NFock= 11 Conv=0.41D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.768731432425D+01 PE=-8.813386637074D+01 EE= 1.275822938098D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 14:14:48 2019, MaxMem= 33554432 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 80 + NBasis= 80 NAE= 4 NBE= 2 NFC= 0 NFV= 0 + NROrb= 80 NOA= 4 NOB= 2 NVA= 76 NVB= 78 + Singles contribution to E2= -0.3326726559D-02 + Leave Link 801 at Fri Apr 5 14:14:49 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33136741 + LASXX= 124990 LTotXX= 124990 LenRXX= 124990 + LTotAB= 131916 MaxLAS= 1780800 LenRXY= 1780800 + NonZer= 1915200 LenScr= 3276800 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 5182590 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33136741 + LASXX= 64126 LTotXX= 64126 LenRXX= 890400 + LTotAB= 61155 MaxLAS= 890400 LenRXY= 61155 + NonZer= 957600 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2917635 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4598979317D-02 E2= -0.1590181014D-01 + alpha-beta T2 = 0.2294885354D-01 E2= -0.8233750136D-01 + beta-beta T2 = 0.3479959751D-04 E2= -0.6230360777D-03 + ANorm= 0.1014733116D+01 + E2 = -0.1021890741D+00 EUMP2 = -0.37790511739644D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.37688322666D+02 E(PMP2)= -0.37790511740D+02 + Leave Link 804 at Fri Apr 5 14:14:59 2019, MaxMem= 33554432 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9776265. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.17024776D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2460091D-02 conv= 1.00D-05. + RLE energy= -0.1002384527 + E3= -0.15079908D-01 EROMP3= -0.37805591648D+02 + E4(SDQ)= -0.28775424D-02 ROMP4(SDQ)= -0.37808469190D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10019851 E(Corr)= -37.788521174 + NORM(A)= 0.10138325D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.9517455D-02 conv= 1.00D-05. + RLE energy= -0.1021037824 + DE(Corr)= -0.11487756 E(CORR)= -37.803200228 Delta=-1.47D-02 + NORM(A)= 0.10146554D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.1229390D-02 conv= 1.00D-05. + RLE energy= -0.1156192320 + DE(Corr)= -0.11537994 E(CORR)= -37.803702609 Delta=-5.02D-04 + NORM(A)= 0.10225913D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.8422261D-02 conv= 1.00D-05. + RLE energy= -0.1270659048 + DE(Corr)= -0.11945425 E(CORR)= -37.807776917 Delta=-4.07D-03 + NORM(A)= 0.10321310D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.7724263D-02 conv= 1.00D-05. + RLE energy= -0.1226895614 + DE(Corr)= -0.12307632 E(CORR)= -37.811398989 Delta=-3.62D-03 + NORM(A)= 0.10283952D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.2196710D-03 conv= 1.00D-05. + RLE energy= -0.1213991812 + DE(Corr)= -0.12177861 E(CORR)= -37.810101277 Delta= 1.30D-03 + NORM(A)= 0.10273677D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1846925D-04 conv= 1.00D-05. + RLE energy= -0.1214036191 + DE(Corr)= -0.12139897 E(CORR)= -37.809721634 Delta= 3.80D-04 + NORM(A)= 0.10273733D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.2468626D-05 conv= 1.00D-05. + RLE energy= -0.1213988447 + DE(Corr)= -0.12140065 E(CORR)= -37.809723316 Delta=-1.68D-06 + NORM(A)= 0.10273688D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.4726696D-06 conv= 1.00D-05. + RLE energy= -0.1213990353 + DE(Corr)= -0.12139896 E(CORR)= -37.809721621 Delta= 1.70D-06 + NORM(A)= 0.10273689D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.4587014D-06 conv= 1.00D-05. + RLE energy= -0.1213989888 + DE(Corr)= -0.12139898 E(CORR)= -37.809721649 Delta=-2.87D-08 + NORM(A)= 0.10273689D+01 + CI/CC converged in 10 iterations to DelEn=-2.87D-08 Conv= 1.00D-07 ErrA1= 2.46D-06 Conv= 1.00D-05 + Largest amplitude= 6.92D-02 + Time for triples= 94.79 seconds. + T4(CCSD)= -0.27413962D-02 + T5(CCSD)= -0.14997762D-04 + CCSD(T)= -0.37812478043D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:32:23 2019, MaxMem= 33554432 cpu: 100.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) + Virtual (?A) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) + (?B) (?A) (?A) (?A) (?B) (?A) (?A) (?A) (A2U) + (?A) (?A) (?A) (?B) (?C) (?C) (?C) (?B) (?A) (?A) + (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?C) (?C) (?C) + (?B) (?B) (?D) (?D) (?D) (?B) (?A) (?A) (?A) (?A) + (A2U) (?A) (?A) (?E) (?E) (?E) (T2G) (?D) (?D) + (?D) (T2G) (?D) (?D) (T2G) (?D) (EG) (T2G) (T2G) + (T2G) (EG) (?E) (?E) (?E) (A2U) (?E) (?E) (?E) + (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.34756 -0.82069 -0.43336 -0.43336 + Alpha virt. eigenvalues -- 0.01174 0.08150 0.08362 0.08362 0.10523 + Alpha virt. eigenvalues -- 0.23461 0.23517 0.23517 0.23724 0.23724 + Alpha virt. eigenvalues -- 0.41978 0.41978 0.46329 0.49379 0.75447 + Alpha virt. eigenvalues -- 0.75577 0.75577 0.75979 0.75979 0.76125 + Alpha virt. eigenvalues -- 0.76125 0.76663 0.76663 0.76932 0.76932 + Alpha virt. eigenvalues -- 0.77235 1.56494 1.56494 1.59625 2.09777 + Alpha virt. eigenvalues -- 2.11518 2.11684 2.11684 2.12184 2.12184 + Alpha virt. eigenvalues -- 2.13022 2.13022 2.14198 2.14198 2.19168 + Alpha virt. eigenvalues -- 2.19168 2.19749 2.19749 2.20032 2.26563 + Alpha virt. eigenvalues -- 2.26793 2.26793 2.27489 2.27489 2.28667 + Alpha virt. eigenvalues -- 2.28667 5.78485 5.78485 5.78589 5.92006 + Alpha virt. eigenvalues -- 5.92283 5.92283 5.93116 5.93116 5.94506 + Alpha virt. eigenvalues -- 5.94506 5.96459 5.96459 6.35273 6.35628 + Alpha virt. eigenvalues -- 6.35628 6.36719 6.36719 6.45654 6.46021 + Alpha virt. eigenvalues -- 6.46021 6.47129 6.47129 6.48999 6.48999 + Alpha virt. eigenvalues -- 20.44358 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O V + Eigenvalues -- -11.34756 -0.82069 -0.43336 -0.43336 0.01174 + 1 1 C 1S 0.62702 -0.13280 0.00000 0.00000 0.00000 + 2 2S -0.40826 0.22155 0.00000 0.00000 0.00000 + 3 3S 0.01591 0.27317 0.00000 0.00000 0.00000 + 4 4S -0.00406 0.58889 0.00000 0.00000 0.00000 + 5 5S 0.00146 0.28132 0.00000 0.00000 0.00000 + 6 6S -0.00043 0.00294 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.16978 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.09204 + 9 7PZ 0.00000 0.00000 0.00000 0.16978 0.00000 + 10 8PX 0.00000 0.00000 0.34146 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.17359 + 12 8PZ 0.00000 0.00000 0.00000 0.34146 0.00000 + 13 9PX 0.00000 0.00000 0.46596 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.29256 + 15 9PZ 0.00000 0.00000 0.00000 0.46596 0.00000 + 16 10PX 0.00000 0.00000 0.24468 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.22172 + 18 10PZ 0.00000 0.00000 0.00000 0.24468 0.00000 + 19 11PX 0.00000 0.00000 0.00702 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.56173 + 21 11PZ 0.00000 0.00000 0.00000 0.00702 0.00000 + 22 12D 0 -0.00006 0.00057 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00010 0.00098 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00028 -0.00017 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00048 -0.00029 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00003 0.00209 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.00006 0.00361 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00002 0.00087 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00004 0.00151 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00054 + 45 16F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00069 + 49 17F 0 0.00000 0.00000 0.00000 -0.00003 0.00000 + 50 17F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.00086 + 52 17F+2 0.00000 0.00000 0.00000 -0.00004 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.00005 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.00111 + 56 18F 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 57 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00390 + 59 18F+2 0.00000 0.00000 0.00000 0.00004 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00005 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00504 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 -0.00002 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.08150 0.08362 0.08362 0.10523 0.23461 + 1 1 C 1S 0.02937 0.00000 0.00000 0.00000 0.00049 + 2 2S -0.06623 0.00000 0.00000 0.00000 -0.00230 + 3 3S -0.17557 0.00000 0.00000 0.00000 -0.01190 + 4 4S 0.22689 0.00000 0.00000 0.00000 0.03595 + 5 5S -1.36826 0.00000 0.00000 0.00000 -0.08274 + 6 6S 1.81896 0.00000 0.00000 0.00000 0.07061 + 7 7PX 0.00000 -0.02642 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.08074 0.00000 + 9 7PZ 0.00000 0.00000 -0.02642 0.00000 0.00000 + 10 8PX 0.00000 -0.09149 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -0.20518 0.00000 + 12 8PZ 0.00000 0.00000 -0.09149 0.00000 0.00000 + 13 9PX 0.00000 0.02972 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -0.11567 0.00000 + 15 9PZ 0.00000 0.00000 0.02972 0.00000 0.00000 + 16 10PX 0.00000 -0.51471 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.82907 0.00000 + 18 10PZ 0.00000 0.00000 -0.51471 0.00000 0.00000 + 19 11PX 0.00000 1.26651 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 1.17652 0.00000 + 21 11PZ 0.00000 0.00000 1.26651 0.00000 0.00000 + 22 12D 0 -0.00002 0.00000 0.00000 0.00000 -0.00464 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00003 0.00000 0.00000 0.00000 -0.00804 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00038 0.00000 0.00000 0.00000 0.03459 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 -0.00067 0.00000 0.00000 0.00000 0.05991 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00244 0.00000 0.00000 0.00000 -0.09801 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00422 0.00000 0.00000 0.00000 -0.16977 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.01610 0.00000 0.00000 0.00000 0.54962 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 -0.02789 0.00000 0.00000 0.00000 0.95197 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00006 0.00000 0.00000 + 43 16F+1 0.00000 0.00002 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00039 0.00000 + 45 16F+2 0.00000 0.00000 0.00007 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00009 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00050 0.00000 + 49 17F 0 0.00000 0.00000 0.00087 0.00000 0.00000 + 50 17F+1 0.00000 0.00035 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00171 0.00000 + 52 17F+2 0.00000 0.00000 0.00112 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00137 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00221 0.00000 + 56 18F 0 0.00000 0.00000 -0.00178 0.00000 0.00000 + 57 18F+1 0.00000 -0.00073 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00058 0.00000 + 59 18F+2 0.00000 0.00000 -0.00230 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -0.00281 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00075 0.00000 + 63 19G 0 -0.00001 0.00000 0.00000 0.00000 0.00020 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 -0.00001 0.00000 0.00000 0.00000 0.00029 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 -0.00001 0.00000 0.00000 0.00000 0.00039 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00003 0.00000 0.00000 0.00000 -0.00111 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00005 0.00000 0.00000 0.00000 -0.00166 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00006 0.00000 0.00000 0.00000 -0.00220 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (T2G)--V V V + Eigenvalues -- 0.23517 0.23517 0.23724 0.23724 0.41978 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.12849 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.06865 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 -1.00263 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 1.89457 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.78383 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.00779 0.00000 + 23 12D+1 0.00000 0.00000 -0.00900 0.00000 0.00000 + 24 12D-1 -0.00921 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00450 0.00000 + 26 12D-2 0.00000 -0.00921 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.06287 0.00000 + 28 13D+1 0.00000 0.00000 0.07260 0.00000 0.00000 + 29 13D-1 0.07011 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.03630 0.00000 + 31 13D-2 0.00000 0.07011 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.16823 0.00000 + 33 14D+1 0.00000 0.00000 -0.19425 0.00000 0.00000 + 34 14D-1 -0.19572 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.09713 0.00000 + 36 14D-2 0.00000 -0.19572 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.95117 0.00000 + 38 15D+1 0.00000 0.00000 1.09832 0.00000 0.00000 + 39 15D-1 1.09945 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.54916 0.00000 + 41 15D-2 0.00000 1.09945 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00008 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00031 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00146 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00566 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.00559 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.02165 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00018 0.00000 + 64 19G+1 0.00000 0.00000 0.00012 0.00000 0.00000 + 65 19G-1 0.00035 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00016 0.00000 + 67 19G-2 0.00000 0.00017 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00030 0.00000 0.00000 + 69 19G-3 0.00031 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 -0.00022 0.00000 + 71 19G-4 0.00000 0.00044 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00108 0.00000 + 73 20G+1 0.00000 0.00000 -0.00068 0.00000 0.00000 + 74 20G-1 -0.00204 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.00096 0.00000 + 76 20G-2 0.00000 -0.00096 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.00180 0.00000 0.00000 + 78 20G-3 -0.00180 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00128 0.00000 + 80 20G-4 0.00000 -0.00254 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.41978 0.46329 0.49379 0.75447 0.75577 + 1 1 C 1S 0.00000 0.00000 0.08923 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.09546 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.27925 0.00000 0.00000 + 4 4S 0.00000 0.00000 -2.66536 0.00000 0.00000 + 5 5S 0.00000 0.00000 3.73270 0.00000 0.00000 + 6 6S 0.00000 0.00000 -1.54715 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00265 + 8 7PY 0.00000 -0.15495 0.00000 -0.00281 0.00000 + 9 7PZ -0.12849 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00200 + 11 8PY 0.00000 -0.11297 0.00000 0.00348 0.00000 + 12 8PZ -0.06865 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.02420 + 14 9PY 0.00000 -1.14783 0.00000 -0.02960 0.00000 + 15 9PZ -1.00263 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.03808 + 17 10PY 0.00000 1.79742 0.00000 0.04755 0.00000 + 18 10PZ 1.89457 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.01316 + 20 11PY 0.00000 -0.72404 0.00000 -0.01621 0.00000 + 21 11PZ -0.78383 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.00118 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.00205 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00578 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.01002 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.02193 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -0.03798 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.01587 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.02748 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00020 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.01039 + 44 16F-1 0.00000 0.00036 0.00000 0.02540 0.00000 + 45 16F+2 0.00025 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.04026 + 48 16F-3 0.00000 0.00046 0.00000 0.03280 0.00000 + 49 17F 0 0.00358 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.05481 + 51 17F-1 0.00000 0.00532 0.00000 -0.13406 0.00000 + 52 17F+2 0.00463 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.21229 + 55 17F-3 0.00000 0.00686 0.00000 -0.17307 0.00000 + 56 18F 0 -0.01370 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.27907 + 58 18F-1 0.00000 -0.01669 0.00000 0.68343 0.00000 + 59 18F+2 -0.01768 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 1.08085 + 62 18F-3 0.00000 -0.02154 0.00000 0.88231 0.00000 + 63 19G 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 -0.00002 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00010 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00014 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00019 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V (A2U)--V V V V + Eigenvalues -- 0.75577 0.75979 0.75979 0.76125 0.76125 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ -0.00265 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00200 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -0.02420 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.03808 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ -0.01316 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.02546 0.00000 0.00000 0.03344 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.04095 + 44 16F-1 0.00000 0.00000 0.03308 0.00000 0.00000 + 45 16F+2 0.03287 0.00000 0.00000 -0.02590 0.00000 + 46 16F-2 0.00000 0.04184 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.01057 + 48 16F-3 0.00000 0.00000 -0.02562 0.00000 0.00000 + 49 17F 0 -0.13426 0.00000 0.00000 -0.17520 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.21458 + 51 17F-1 0.00000 0.00000 -0.17409 0.00000 0.00000 + 52 17F+2 -0.17333 0.00000 0.00000 0.13571 0.00000 + 53 17F-2 0.00000 -0.22021 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.05540 + 55 17F-3 0.00000 0.00000 0.13485 0.00000 0.00000 + 56 18F 0 0.68359 0.00000 0.00000 0.88354 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 1.08211 + 58 18F-1 0.00000 0.00000 0.88302 0.00000 0.00000 + 59 18F+2 0.88251 0.00000 0.00000 -0.68439 0.00000 + 60 18F-2 0.00000 1.11694 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.27940 + 62 18F-3 0.00000 0.00000 -0.68398 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.76663 0.76663 0.76932 0.76932 0.77235 + 1 1 C 1S 0.00230 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.00009 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.02315 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.09688 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.11346 0.00000 0.00000 0.00000 0.00000 + 6 6S -0.04589 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.02924 0.00000 0.00000 0.00000 0.05229 + 23 12D+1 0.00000 0.00000 0.00000 0.06038 0.00000 + 24 12D-1 0.00000 0.05901 0.00000 0.00000 0.00000 + 25 12D+2 0.05064 0.00000 0.00000 0.00000 -0.03019 + 26 12D-2 0.00000 0.00000 0.05901 0.00000 0.00000 + 27 13D 0 -0.06860 0.00000 0.00000 0.00000 -0.11159 + 28 13D+1 0.00000 0.00000 0.00000 -0.12885 0.00000 + 29 13D-1 0.00000 -0.13531 0.00000 0.00000 0.00000 + 30 13D+2 -0.11881 0.00000 0.00000 0.00000 0.06443 + 31 13D-2 0.00000 0.00000 -0.13531 0.00000 0.00000 + 32 14D 0 0.67279 0.00000 0.00000 0.00000 1.16027 + 33 14D+1 0.00000 0.00000 0.00000 1.33977 0.00000 + 34 14D-1 0.00000 1.34468 0.00000 0.00000 0.00000 + 35 14D+2 1.16531 0.00000 0.00000 0.00000 -0.66988 + 36 14D-2 0.00000 0.00000 1.34468 0.00000 0.00000 + 37 15D 0 -0.34052 0.00000 0.00000 0.00000 -0.59165 + 38 15D+1 0.00000 0.00000 0.00000 -0.68318 0.00000 + 39 15D-1 0.00000 -0.68201 0.00000 0.00000 0.00000 + 40 15D+2 -0.58980 0.00000 0.00000 0.00000 0.34159 + 41 15D-2 0.00000 0.00000 -0.68201 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00024 0.00000 0.00000 0.00000 0.00021 + 64 19G+1 0.00000 0.00000 0.00000 0.00013 0.00000 + 65 19G-1 0.00000 0.00043 0.00000 0.00000 0.00000 + 66 19G+2 0.00036 0.00000 0.00000 0.00000 0.00019 + 67 19G-2 0.00000 0.00000 0.00020 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00035 0.00000 + 69 19G-3 0.00000 0.00038 0.00000 0.00000 0.00000 + 70 19G+4 0.00047 0.00000 0.00000 0.00000 -0.00025 + 71 19G-4 0.00000 0.00000 0.00053 0.00000 0.00000 + 72 20G 0 -0.00461 0.00000 0.00000 0.00000 -0.00440 + 73 20G+1 0.00000 0.00000 0.00000 -0.00279 0.00000 + 74 20G-1 0.00000 -0.00840 0.00000 0.00000 0.00000 + 75 20G+2 -0.00687 0.00000 0.00000 0.00000 -0.00394 + 76 20G-2 0.00000 0.00000 -0.00396 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 -0.00737 0.00000 + 78 20G-3 0.00000 -0.00741 0.00000 0.00000 0.00000 + 79 20G+4 -0.00908 0.00000 0.00000 0.00000 0.00521 + 80 20G-4 0.00000 0.00000 -0.01047 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.56494 1.56494 1.59625 2.09777 2.11518 + 1 1 C 1S 0.00000 0.00000 0.00000 0.13835 0.00657 + 2 2S 0.00000 0.00000 0.00000 -0.58719 -0.02790 + 3 3S 0.00000 0.00000 0.00000 -3.29909 -0.15670 + 4 4S 0.00000 0.00000 0.00000 4.45490 0.21149 + 5 5S 0.00000 0.00000 0.00000 -2.64684 -0.12559 + 6 6S 0.00000 0.00000 0.00000 0.78478 0.03722 + 7 7PX -0.18461 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.18915 0.00000 0.00000 + 9 7PZ 0.00000 -0.18461 0.00000 0.00000 0.00000 + 10 8PX -1.33082 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -1.35820 0.00000 0.00000 + 12 8PZ 0.00000 -1.33082 0.00000 0.00000 0.00000 + 13 9PX 2.09992 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 2.05648 0.00000 0.00000 + 15 9PZ 0.00000 2.09992 0.00000 0.00000 0.00000 + 16 10PX -1.18885 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -1.16682 0.00000 0.00000 + 18 10PZ 0.00000 -1.18885 0.00000 0.00000 0.00000 + 19 11PX 0.36126 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.35363 0.00000 0.00000 + 21 11PZ 0.00000 0.36126 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00529 0.00120 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00916 0.00208 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.04638 -0.00059 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.08034 -0.00101 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.03704 0.00752 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.06415 0.01303 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 -0.01338 -0.00253 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.02318 -0.00439 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00326 0.00000 0.00000 0.00000 + 43 16F+1 0.00133 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00407 0.00000 0.00000 + 45 16F+2 0.00000 0.00421 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00516 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00525 0.00000 0.00000 + 49 17F 0 0.00000 -0.01363 0.00000 0.00000 0.00000 + 50 17F+1 -0.00557 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 -0.01623 0.00000 0.00000 + 52 17F+2 0.00000 -0.01760 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 -0.02155 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 -0.02095 0.00000 0.00000 + 56 18F 0 0.00000 0.00778 0.00000 0.00000 0.00000 + 57 18F+1 0.00318 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00928 0.00000 0.00000 + 59 18F+2 0.00000 0.01005 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.01230 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.01198 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00371 -0.07420 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00554 -0.11061 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00733 -0.14633 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.01971 0.41470 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.02939 0.61820 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 -0.03888 0.81780 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 2.11684 2.11684 2.12184 2.12184 2.13022 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.00103 0.00000 + 23 12D+1 0.00000 0.00000 0.00119 0.00000 0.00000 + 24 12D-1 0.00000 0.00171 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00059 0.00000 + 26 12D-2 0.00171 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.00289 0.00000 + 28 13D+1 0.00000 0.00000 0.00334 0.00000 0.00000 + 29 13D-1 0.00000 0.00347 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00167 0.00000 + 31 13D-2 0.00347 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.00555 0.00000 + 33 14D+1 0.00000 0.00000 0.00641 0.00000 0.00000 + 34 14D-1 0.00000 0.01009 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00320 0.00000 + 36 14D-2 0.01009 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00183 0.00000 + 38 15D+1 0.00000 0.00000 -0.00211 0.00000 0.00000 + 39 15D-1 0.00000 -0.00333 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.00106 0.00000 + 41 15D-2 -0.00333 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.11093 0.00000 + 64 19G+1 0.00000 0.00000 -0.07016 0.00000 0.00000 + 65 19G-1 0.00000 -0.14865 0.00000 0.00000 0.13151 + 66 19G+2 0.00000 0.00000 0.00000 0.09922 0.00000 + 67 19G-2 -0.07007 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.18562 0.00000 0.00000 + 69 19G-3 0.00000 -0.13110 0.00000 0.00000 -0.14912 + 70 19G+4 0.00000 0.00000 0.00000 -0.13125 0.00000 + 71 19G-4 -0.18540 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.61901 0.00000 + 73 20G+1 0.00000 0.00000 0.39149 0.00000 0.00000 + 74 20G-1 0.00000 0.83038 0.00000 0.00000 -0.73257 + 75 20G+2 0.00000 0.00000 0.00000 -0.55366 0.00000 + 76 20G-2 0.39144 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 1.03580 0.00000 0.00000 + 78 20G-3 0.00000 0.73232 0.00000 0.00000 0.83065 + 79 20G+4 0.00000 0.00000 0.00000 0.73242 0.00000 + 80 20G-4 1.03566 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.13022 2.14198 2.14198 2.19168 2.19168 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00706 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.03644 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.20373 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.28515 0.00000 + 5 5S 0.00000 0.00000 0.00000 -0.17910 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.05412 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.03469 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.06008 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.06903 + 27 13D 0 0.00000 0.00000 0.00000 0.71083 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 1.23119 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 1.42406 + 32 14D 0 0.00000 0.00000 0.00000 -0.53617 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -0.92867 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.07695 + 37 15D 0 0.00000 0.00000 0.00000 0.17967 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.31119 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.36069 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.14746 -0.00318 0.00000 + 64 19G+1 0.00000 -0.18653 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.13190 -0.00474 0.00000 + 67 19G-2 -0.18598 0.00000 0.00000 0.00000 -0.00271 + 68 19G+3 0.00000 0.07050 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 -0.02493 -0.00627 0.00000 + 71 19G-4 0.07030 0.00000 0.00000 0.00000 -0.00718 + 72 20G 0 0.00000 0.00000 0.81924 -0.00007 0.00000 + 73 20G+1 0.00000 1.03627 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.73275 -0.00011 0.00000 + 76 20G-2 1.03601 0.00000 0.00000 0.00000 -0.00020 + 77 20G+3 0.00000 -0.39167 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.13848 -0.00014 0.00000 + 80 20G-4 -0.39157 0.00000 0.00000 0.00000 -0.00052 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 2.19749 2.19749 2.20032 2.26563 2.26793 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.00125 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00166 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -0.02341 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02042 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.04200 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.03351 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.02438 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.02092 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00703 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00581 + 22 12D 0 0.00000 0.00000 -0.05754 0.00000 0.00000 + 23 12D+1 0.00000 -0.06644 0.00000 0.00000 0.00000 + 24 12D-1 -0.06903 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.03322 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 1.23166 0.00000 0.00000 + 28 13D+1 0.00000 1.42220 0.00000 0.00000 0.00000 + 29 13D-1 1.42406 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.71110 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.93793 0.00000 0.00000 + 33 14D+1 0.00000 -1.08303 0.00000 0.00000 0.00000 + 34 14D-1 -1.07695 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.54151 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.31341 0.00000 0.00000 + 38 15D+1 0.00000 0.36190 0.00000 0.00000 0.00000 + 39 15D-1 0.36069 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -0.18095 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.06910 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.06909 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.08920 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 -0.08919 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.81142 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.81139 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 1.04753 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 1.04750 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.39319 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.39328 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.50760 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.50772 0.00000 + 63 19G 0 0.00000 0.00000 -0.00296 0.00000 0.00000 + 64 19G+1 0.00000 -0.00187 0.00000 0.00000 0.00000 + 65 19G-1 -0.00576 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.00265 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 -0.00496 0.00000 0.00000 0.00000 + 69 19G-3 -0.00508 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00351 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.00059 0.00000 0.00000 + 73 20G+1 0.00000 -0.00037 0.00000 0.00000 0.00000 + 74 20G-1 -0.00042 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.00053 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 -0.00099 0.00000 0.00000 0.00000 + 78 20G-3 -0.00037 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00070 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + V V (A2U)--V V V + Eigenvalues -- 2.26793 2.27489 2.27489 2.28667 2.28667 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX -0.00166 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX -0.02042 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.03351 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX -0.02092 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00581 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.08920 0.00000 + 43 16F+1 -0.02821 0.00000 0.00000 0.00000 -0.10925 + 44 16F-1 0.00000 -0.08924 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.06909 0.00000 + 46 16F-2 0.00000 0.00000 -0.11288 0.00000 0.00000 + 47 16F+3 -0.10925 0.00000 0.00000 0.00000 0.02821 + 48 16F-3 0.00000 0.06912 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 1.04742 0.00000 + 50 17F+1 0.33126 0.00000 0.00000 0.00000 1.28282 + 51 17F-1 0.00000 1.04758 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.81133 0.00000 + 53 17F-2 0.00000 0.00000 1.32510 0.00000 0.00000 + 54 17F+3 1.28296 0.00000 0.00000 0.00000 -0.33122 + 55 17F-3 0.00000 -0.81145 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 -0.50641 0.00000 + 57 18F+1 -0.16052 0.00000 0.00000 0.00000 -0.62022 + 58 18F-1 0.00000 -0.50720 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.39226 0.00000 + 60 18F-2 0.00000 0.00000 -0.64156 0.00000 0.00000 + 61 18F+3 -0.62168 0.00000 0.00000 0.00000 0.16014 + 62 18F-3 0.00000 0.39287 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + V V V (T2G)--V V + Eigenvalues -- 5.78485 5.78485 5.78589 5.92006 5.92283 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00002 0.00000 + 4 4S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 5 5S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -1.44287 0.00000 0.00000 + 8 7PY -1.44464 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -1.44287 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 1.85263 0.00000 0.00000 + 11 8PY 1.84462 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 1.85263 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -1.23611 0.00000 0.00000 + 14 9PY -1.23052 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 -1.23611 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.55625 0.00000 0.00000 + 17 10PY 0.55433 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.55625 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -0.16590 0.00000 0.00000 + 20 11PY -0.16549 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 -0.16590 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00335 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00612 + 25 12D+2 0.00000 0.00000 0.00000 0.00580 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00222 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00404 + 30 13D+2 0.00000 0.00000 0.00000 0.00384 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.00169 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00308 + 35 14D+2 0.00000 0.00000 0.00000 -0.00292 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00044 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00080 + 40 15D+2 0.00000 0.00000 0.00000 0.00076 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.01253 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00512 0.00000 0.00000 + 44 16F-1 -0.01494 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 -0.01618 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.01982 0.00000 0.00000 + 48 16F-3 -0.01928 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00835 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00341 0.00000 0.00000 + 51 17F-1 0.00997 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.01078 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.01321 0.00000 0.00000 + 55 17F-3 0.01287 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.00337 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.00138 0.00000 0.00000 + 58 18F-1 -0.00403 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 -0.00435 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.00533 0.00000 0.00000 + 62 18F-3 -0.00521 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.46477 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.92954 + 66 19G+2 0.00000 0.00000 0.00000 0.69284 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.81978 + 70 19G+4 0.00000 0.00000 0.00000 0.91654 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.22172 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.44338 + 75 20G+2 0.00000 0.00000 0.00000 -0.33052 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.39103 + 79 20G+4 0.00000 0.00000 0.00000 -0.43723 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + V V (T2G)--V V V + Eigenvalues -- 5.92283 5.93116 5.93116 5.94506 5.94506 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.00376 0.00000 0.00000 + 23 12D+1 0.00000 0.00434 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00217 0.00000 0.00000 + 26 12D-2 0.00612 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.00245 0.00000 0.00000 + 28 13D+1 0.00000 0.00283 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00142 0.00000 0.00000 + 31 13D-2 0.00404 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00189 0.00000 0.00000 + 33 14D+1 0.00000 -0.00218 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -0.00109 0.00000 0.00000 + 36 14D-2 -0.00308 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.00049 0.00000 0.00000 + 38 15D+1 0.00000 0.00057 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00028 0.00000 0.00000 + 41 15D-2 0.00080 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.69283 0.00000 0.00000 + 64 19G+1 0.00000 0.43818 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.81973 + 66 19G+2 0.00000 0.00000 -0.61968 0.00000 0.00000 + 67 19G-2 0.43819 0.00000 0.00000 1.15928 0.00000 + 68 19G+3 0.00000 1.15932 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.92949 + 70 19G+4 0.00000 0.00000 0.81976 0.00000 0.00000 + 71 19G-4 1.15934 0.00000 0.00000 -0.43817 0.00000 + 72 20G 0 0.00000 0.00000 0.33036 0.00000 0.00000 + 73 20G+1 0.00000 -0.20894 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.39065 + 75 20G+2 0.00000 0.00000 0.29548 0.00000 0.00000 + 76 20G-2 -0.20901 0.00000 0.00000 -0.55246 0.00000 + 77 20G+3 0.00000 -0.55280 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.44295 + 79 20G+4 0.00000 0.00000 -0.39089 0.00000 0.00000 + 80 20G-4 -0.55300 0.00000 0.00000 0.20881 0.00000 + 66 67 68 69 70 + (T2G)--V V (EG)--V (T2G)--V (T2G)--V + Eigenvalues -- 5.96459 5.96459 6.35273 6.35628 6.35628 + 1 1 C 1S 0.00000 0.00000 -0.00093 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00170 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.01392 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.02031 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.01197 0.00000 0.00000 + 6 6S 0.00000 0.00000 -0.00346 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.69559 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 1.39122 0.00000 + 25 12D+2 0.00000 0.00000 1.20480 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 1.39122 + 27 13D 0 0.00000 0.00000 -0.59326 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 -1.18747 0.00000 + 30 13D+2 0.00000 0.00000 -1.02756 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -1.18747 + 32 14D 0 0.00000 0.00000 0.27833 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.55687 0.00000 + 35 14D+2 0.00000 0.00000 0.48209 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.55687 + 37 15D 0 0.00000 0.00000 -0.08748 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.17499 0.00000 + 40 15D+2 0.00000 0.00000 -0.15152 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.17499 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.91642 0.00000 -0.00230 0.00000 0.00000 + 64 19G+1 0.00000 1.15919 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00421 0.00000 + 66 19G+2 -0.81967 0.00000 -0.00344 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00198 + 68 19G+3 0.00000 -0.43813 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.00371 0.00000 + 70 19G+4 0.15490 0.00000 -0.00454 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00525 + 72 20G 0 -0.43637 0.00000 0.00068 0.00000 0.00000 + 73 20G+1 0.00000 -0.55197 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00125 0.00000 + 75 20G+2 0.39030 0.00000 0.00102 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00059 + 77 20G+3 0.00000 0.20863 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00110 0.00000 + 79 20G+4 -0.07376 0.00000 0.00135 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00156 + 71 72 73 74 75 + (T2G)--V (EG)--V V V V + Eigenvalues -- 6.36719 6.36719 6.45654 6.46021 6.46021 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.02316 + 8 7PY 0.00000 0.00000 -0.02738 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.02316 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.03457 + 11 8PY 0.00000 0.00000 0.04181 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.03457 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.02543 + 14 9PY 0.00000 0.00000 -0.02975 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -0.02543 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.01072 + 17 10PY 0.00000 0.00000 0.01315 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.01072 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00323 + 20 11PY 0.00000 0.00000 -0.00385 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00323 0.00000 + 22 12D 0 0.00000 1.20490 0.00000 0.00000 0.00000 + 23 12D+1 1.39130 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 -0.69565 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -1.03081 0.00000 0.00000 0.00000 + 28 13D+1 -1.19027 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.59514 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.48280 0.00000 0.00000 0.00000 + 33 14D+1 0.55748 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 -0.27874 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.15160 0.00000 0.00000 0.00000 + 38 15D+1 -0.17505 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.08752 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.75548 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.30842 + 44 16F-1 0.00000 0.00000 0.75544 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.97532 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 1.19452 + 48 16F-3 0.00000 0.00000 0.97526 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.47545 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.19410 + 51 17F-1 0.00000 0.00000 -0.47542 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.61380 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.75175 + 55 17F-3 0.00000 0.00000 -0.61377 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.17616 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.07192 + 58 18F-1 0.00000 0.00000 0.17619 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.22742 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.27854 + 62 18F-3 0.00000 0.00000 0.22746 0.00000 0.00000 + 63 19G 0 0.00000 -0.00222 0.00000 0.00000 0.00000 + 64 19G+1 -0.00140 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 -0.00198 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 -0.00371 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00262 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00066 0.00000 0.00000 0.00000 + 73 20G+1 0.00042 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00059 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00110 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 -0.00078 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + (A2U)--V V V V (A1G)--V + Eigenvalues -- 6.47129 6.47129 6.48999 6.48999 20.44358 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 2.08925 + 2 2S 0.00000 0.00000 0.00000 0.00000 2.89282 + 3 3S 0.00000 0.00000 0.00000 0.00000 2.27258 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.93103 + 5 5S 0.00000 0.00000 0.00000 0.00000 1.00225 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.29889 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00014 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00025 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00014 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00024 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00021 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00037 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00009 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00016 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.97545 0.00000 + 43 16F+1 0.00000 0.00000 1.19467 0.00000 0.00000 + 44 16F-1 0.00000 0.97545 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 -0.75558 0.00000 + 46 16F-2 1.23386 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.30846 0.00000 0.00000 + 48 16F-3 0.00000 -0.75558 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.61382 0.00000 + 50 17F+1 0.00000 0.00000 -0.75178 0.00000 0.00000 + 51 17F-1 0.00000 -0.61387 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.47547 0.00000 + 53 17F-2 -0.77649 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.19411 0.00000 0.00000 + 55 17F-3 0.00000 0.47550 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.22707 0.00000 + 57 18F+1 0.00000 0.00000 0.27810 0.00000 0.00000 + 58 18F-1 0.00000 0.22731 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -0.17589 0.00000 + 60 18F-2 0.28753 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.07181 0.00000 0.00000 + 62 18F-3 0.00000 -0.17608 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 0.41079 + 2 2S -0.28541 0.21576 + 3 3S -0.02630 0.05402 0.07487 + 4 4S -0.08075 0.13212 0.16080 0.34680 + 5 5S -0.03645 0.06173 0.07687 0.16566 0.07915 + 6 6S -0.00066 0.00083 0.00080 0.00173 0.00083 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.00011 0.00015 0.00015 0.00033 0.00016 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00020 0.00026 0.00027 0.00058 0.00028 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00020 -0.00015 -0.00004 -0.00010 -0.00005 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00034 -0.00026 -0.00007 -0.00017 -0.00008 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00030 0.00048 0.00057 0.00123 0.00059 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.00052 0.00082 0.00099 0.00213 0.00102 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00010 0.00018 0.00024 0.00051 0.00024 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 -0.00018 0.00032 0.00041 0.00089 0.00042 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.00001 -0.00001 -0.00001 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.02883 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.02883 + 10 8PX 0.00000 0.05797 0.00000 0.00000 0.11659 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.05797 0.00000 + 13 9PX 0.00000 0.07911 0.00000 0.00000 0.15911 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.07911 0.00000 + 16 10PX 0.00000 0.04154 0.00000 0.00000 0.08355 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.04154 0.00000 + 19 11PX 0.00000 0.00119 0.00000 0.00000 0.00240 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00119 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00001 0.00000 0.00000 0.00002 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.11659 + 13 9PX 0.00000 0.00000 0.21712 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.15911 0.00000 0.00000 0.21712 + 16 10PX 0.00000 0.00000 0.11401 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.08355 0.00000 0.00000 0.11401 + 19 11PX 0.00000 0.00000 0.00327 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00240 0.00000 0.00000 0.00327 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 50 17F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 -0.00002 0.00000 0.00000 -0.00002 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.00003 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00001 0.00000 0.00000 0.00002 + 57 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.05987 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.05987 + 19 11PX 0.00172 0.00000 0.00000 0.00005 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00172 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 -0.00001 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00001 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00005 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 0.41079 + 2 2S -0.28541 0.21576 + 3 3S -0.02630 0.05402 0.07487 + 4 4S -0.08075 0.13212 0.16080 0.34680 + 5 5S -0.03645 0.06173 0.07687 0.16566 0.07915 + 6 6S -0.00066 0.00083 0.00080 0.00173 0.00083 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.00011 0.00015 0.00015 0.00033 0.00016 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00020 0.00026 0.00027 0.00058 0.00028 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00020 -0.00015 -0.00004 -0.00010 -0.00005 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00034 -0.00026 -0.00007 -0.00017 -0.00008 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00030 0.00048 0.00057 0.00123 0.00059 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.00052 0.00082 0.00099 0.00213 0.00102 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00010 0.00018 0.00024 0.00051 0.00024 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 -0.00018 0.00032 0.00041 0.00089 0.00042 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.00001 -0.00001 -0.00001 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 0.82157 + 2 2S 0.47588 0.43153 + 3 3S -0.01765 -0.06915 0.14975 + 4 4S -0.02903 -0.10046 0.27507 0.69360 + 5 5S -0.00657 -0.02471 0.08532 0.28038 0.15829 + 6 6S -0.00006 -0.00016 0.00048 0.00186 0.00139 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.02883 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.02883 + 10 8PX 0.00000 0.03787 0.00000 0.00000 0.11659 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.03787 0.00000 + 13 9PX 0.00000 0.02175 0.00000 0.00000 0.11547 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.02175 0.00000 + 16 10PX 0.00000 0.00365 0.00000 0.00000 0.02593 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00365 0.00000 + 19 11PX 0.00000 0.00003 0.00000 0.00000 0.00022 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00003 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.11659 + 13 9PX 0.00000 0.00000 0.21712 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.11547 0.00000 0.00000 0.21712 + 16 10PX 0.00000 0.00000 0.08177 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.02593 0.00000 0.00000 0.08177 + 19 11PX 0.00000 0.00000 0.00091 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00022 0.00000 0.00000 0.00091 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.05987 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.05987 + 19 11PX 0.00117 0.00000 0.00000 0.00005 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00117 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00005 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00001 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00003 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.24414 0.62207 0.62207 0.00000 + 2 2S 0.71292 0.35646 0.35646 0.00000 + 3 3S 0.42381 0.21190 0.21190 0.00000 + 4 4S 1.12143 0.56072 0.56072 0.00000 + 5 5S 0.49410 0.24705 0.24705 0.00000 + 6 6S 0.00353 0.00176 0.00176 0.00000 + 7 7PX 0.09212 0.09212 0.00000 0.09212 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.09212 0.09212 0.00000 0.09212 + 10 8PX 0.29609 0.29609 0.00000 0.29609 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.29609 0.29609 0.00000 0.29609 + 13 9PX 0.43703 0.43703 0.00000 0.43703 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.43703 0.43703 0.00000 0.43703 + 16 10PX 0.17238 0.17238 0.00000 0.17238 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.17238 0.17238 0.00000 0.17238 + 19 11PX 0.00237 0.00237 0.00000 0.00237 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00237 0.00237 0.00000 0.00237 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00001 0.00001 0.00001 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00003 0.00002 0.00002 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00001 0.00001 0.00001 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 C 6.000000 + Atomic-Atomic Spin Densities. + 1 + 1 C 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 13.8050 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.8809 YY= -4.8064 ZZ= -6.8809 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6915 YY= 1.3830 ZZ= -0.6915 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.0187 YYYY= -4.7289 ZZZZ= -9.0187 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.2911 XXZZ= -3.0062 YYZZ= -2.2911 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.813386585704D+01 KE= 3.768731432425D+01 + Symmetry AG KE= 3.518145662698D+01 + Symmetry B1G KE= 2.941852371359D-37 + Symmetry B2G KE= 5.771553821824D-54 + Symmetry B3G KE= 2.941852371359D-37 + Symmetry AU KE= 9.537265220710D-41 + Symmetry B1U KE= 1.252928848636D+00 + Symmetry B2U KE= 4.697731030419D-33 + Symmetry B3U KE= 1.252928848636D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.347561 16.058254 + 2 (A1G)--O -0.820689 1.532475 + 3 O -0.433360 1.252929 + 4 O -0.433360 1.252929 + 5 V 0.011744 0.471758 + 6 V 0.081503 0.183381 + 7 V 0.083616 0.121278 + 8 V 0.083616 0.121278 + 9 V 0.105227 0.463674 + 10 V 0.234612 0.251875 + 11 (T2G)--V 0.235167 0.252061 + 12 (T2G)--V 0.235167 0.252061 + 13 (T2G)--V 0.237240 0.252453 + 14 V 0.237240 0.252453 + 15 V 0.419780 0.794123 + 16 V 0.419780 0.794123 + 17 V 0.463293 1.083853 + 18 V 0.493790 1.060858 + 19 V 0.754465 0.788301 + 20 V 0.755771 0.788356 + 21 V 0.755771 0.788356 + 22 (A2U)--V 0.759786 0.788338 + 23 V 0.759786 0.788338 + 24 V 0.761249 0.788280 + 25 V 0.761249 0.788280 + 26 V 0.766630 0.935641 + 27 V 0.766630 0.936428 + 28 V 0.769321 0.936428 + 29 V 0.769321 0.939112 + 30 V 0.772353 0.939112 + 31 V 1.564937 2.899953 + 32 V 1.564937 2.899953 + 33 V 1.596252 3.018495 + 34 V 2.097768 4.782400 + 35 V 2.115180 2.211438 + 36 V 2.116839 2.205671 + 37 V 2.116839 2.205671 + 38 V 2.121841 2.205710 + 39 V 2.121841 2.205710 + 40 V 2.130221 2.205720 + 41 V 2.130221 2.205720 + 42 V 2.141981 2.205661 + 43 V 2.141981 2.205661 + 44 V 2.191679 2.836099 + 45 V 2.191679 2.829406 + 46 V 2.197488 2.829406 + 47 V 2.197488 2.829101 + 48 V 2.200322 2.829101 + 49 V 2.265632 2.503316 + 50 V 2.267930 2.503454 + 51 V 2.267930 2.503454 + 52 V 2.274892 2.503468 + 53 (A2U)--V 2.274892 2.503468 + 54 V 2.286669 2.503547 + 55 V 2.286669 2.503547 + 56 V 5.784855 10.831337 + 57 V 5.784855 10.800840 + 58 V 5.785893 10.800840 + 59 (T2G)--V 5.920063 6.446556 + 60 V 5.922834 6.446584 + 61 V 5.922834 6.446584 + 62 V 5.931158 6.446657 + 63 (T2G)--V 5.931158 6.446657 + 64 V 5.945064 6.446746 + 65 V 5.945064 6.446746 + 66 (T2G)--V 5.964592 6.446805 + 67 V 5.964592 6.446805 + 68 (EG)--V 6.352730 8.373647 + 69 (T2G)--V 6.356278 8.372780 + 70 (T2G)--V 6.356278 8.372780 + 71 (T2G)--V 6.367189 8.369897 + 72 (EG)--V 6.367189 8.369897 + 73 V 6.456543 7.564043 + 74 V 6.460212 7.563843 + 75 V 6.460212 7.563843 + 76 (A2U)--V 6.471289 7.563193 + 77 V 6.471289 7.563193 + 78 V 6.489990 7.563172 + 79 V 6.489990 7.563172 + 80 (A1G)--V 20.443577 50.552471 + Total kinetic energy from orbitals= 4.019317202152D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.670814 -1.341628 0.670814 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3416 -180.034 -64.240 -60.053 0.0000 1.0000 0.0000 + 1 C(13) Bbb 0.6708 90.017 32.120 30.026 0.0000 0.0000 1.0000 + Bcc 0.6708 90.017 32.120 30.026 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:32:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\C1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpri + nt\\G2\\0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6883227\MP2=-37.7905117 + \MP3=-37.8055916\PUHF=-37.6883227\PMP2-0=-37.7905117\MP4SDQ=-37.808469 + 2\CCSD=-37.8097216\CCSD(T)=-37.812478\RMSD=4.118e-09\PG=OH [O(C1)]\\@ + + + ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE + + -- STAFFORD BEER + Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. + File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:32:24 2019. diff --git a/G09/Small_core/Atoms/avqz/Cl.g09_zmat b/G09/Small_core/Atoms/avqz/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Small_core/Atoms/avqz/Cl.inp b/G09/Small_core/Atoms/avqz/Cl.inp new file mode 100644 index 0000000..d57f851 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Cl.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Small_core/Atoms/avqz/Cl.out b/G09/Small_core/Atoms/avqz/Cl.out new file mode 100644 index 0000000..6b554ae --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Cl.out @@ -0,0 +1,4704 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl.inp + Output=Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34201.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34202. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:32:24 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 35 + AtmWgt= 34.9688527 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -8.1650000 + NMagM= 0.8218740 + AtZNuc= 17.0000000 + Leave Link 101 at Fri Apr 5 14:32:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Cl(2) + Framework group OH[O(Cl)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:32:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 15 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8349000000D+06 0.2316494015D-04 + 0.1250000000D+06 0.1801097430D-03 + 0.2843000000D+05 0.9475686925D-03 + 0.8033000000D+04 0.4000449234D-02 + 0.2608000000D+04 0.1445919185D-01 + 0.9339000000D+03 0.4564357103D-01 + 0.3600000000D+03 0.1231873972D+00 + 0.1470000000D+03 0.2641281767D+00 + 0.6288000000D+02 0.3822359007D+00 + 0.2760000000D+02 0.2697807531D+00 + 0.1108000000D+02 0.4857489324D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2608000000D+04 -0.6970877274D-04 + 0.9339000000D+03 -0.8491693928D-03 + 0.3600000000D+03 -0.6405022531D-02 + 0.1470000000D+03 -0.3556829129D-01 + 0.6288000000D+02 -0.1339729776D+00 + 0.2760000000D+02 -0.2201523421D+00 + 0.1108000000D+02 0.2902637485D+00 + 0.5075000000D+01 0.9074003661D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2608000000D+04 0.1262712274D-04 + 0.9339000000D+03 -0.3510567898D-04 + 0.1470000000D+03 -0.1054873071D-02 + 0.6288000000D+02 -0.5335805974D-03 + 0.2760000000D+02 -0.8686986117D-03 + 0.1108000000D+02 0.4280503196D-02 + 0.5075000000D+01 -0.2647564896D+00 + 0.2278000000D+01 -0.7596222548D+00 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7775000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3527000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1431000000D+00 0.1000000000D+01 + Atom Cl1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.5190000000D-01 0.1000000000D+01 + Atom Cl1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1703000000D+04 0.4943534997D-03 + 0.4036000000D+03 0.4226245766D-02 + 0.1303000000D+03 0.2236942945D-01 + 0.4905000000D+02 0.8369700941D-01 + 0.2026000000D+02 0.2249360724D+00 + 0.8787000000D+01 0.3965916640D+00 + 0.3919000000D+01 0.4304576270D+00 + Atom Cl1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1303000000D+03 -0.1591934648D-02 + 0.4905000000D+02 -0.9283088037D-02 + 0.2026000000D+02 -0.6682958522D-01 + 0.8787000000D+01 -0.1488036939D+00 + 0.3919000000D+01 -0.3823112747D+00 + 0.1765000000D+01 0.1324719604D+01 + Atom Cl1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 + 0.7207000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 + 0.2839000000D+00 0.1000000000D+01 + Atom Cl1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1060000000D+00 0.1000000000D+01 + Atom Cl1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 + 0.3760000000D-01 0.1000000000D+01 + Atom Cl1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.2540000000D+00 0.1000000000D+01 + Atom Cl1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 + 0.6280000000D+00 0.1000000000D+01 + Atom Cl1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 + 0.1551000000D+01 0.1000000000D+01 + Atom Cl1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 + 0.9520000000D-01 0.1000000000D+01 + Atom Cl1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 + 0.4230000000D+00 0.1000000000D+01 + Atom Cl1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.1089000000D+01 0.1000000000D+01 + Atom Cl1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000 + 0.2170000000D+00 0.1000000000D+01 + Atom Cl1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.8270000000D+00 0.1000000000D+01 + Atom Cl1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.3780000000D+00 0.1000000000D+01 + There are 31 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 15 symmetry adapted cartesian basis functions of B2U symmetry. + There are 15 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 12 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 166 primitive gaussians, 109 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:32:25 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 84 RedAO= T EigKep= 1.55D-02 NBF= 21 8 8 8 3 12 12 12 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12 + Leave Link 302 at Fri Apr 5 14:32:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:32:26 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.76D-02 ExpMax= 8.35D+05 ExpMxC= 2.61D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -458.977256458661 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) + (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) + (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) + (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) + (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) + (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G) (T1G) + (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) + (T1U) (T1U) (A1G) + Leave Link 401 at Fri Apr 5 14:32:26 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11003708. + IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654 + LenX= 31853654 LenY= 31841332 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -459.460053776405 + DIIS: error= 9.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -459.460053776405 IErMin= 1 ErrMin= 9.06D-02 + ErrMax= 9.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 + IDIUse=3 WtCom= 9.40D-02 WtEn= 9.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.311 Goal= None Shift= 0.000 + GapD= 0.311 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.36D-03 MaxDP=4.51D-02 OVMax= 8.38D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.471050158458 Delta-E= -0.010996382054 Rises=F Damp=T + DIIS: error= 4.42D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -459.471050158458 IErMin= 2 ErrMin= 4.42D-02 + ErrMax= 4.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 1.74D-01 + IDIUse=3 WtCom= 5.58D-01 WtEn= 4.42D-01 + Coeff-Com: -0.889D+00 0.189D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.496D+00 0.150D+01 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=9.30D-04 MaxDP=4.05D-02 DE=-1.10D-02 OVMax= 9.88D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.480687915191 Delta-E= -0.009637756733 Rises=F Damp=F + DIIS: error= 1.08D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -459.480687915191 IErMin= 3 ErrMin= 1.08D-02 + ErrMax= 1.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 4.09D-02 + IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01 + Coeff-Com: -0.362D+00 0.739D+00 0.623D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.323D+00 0.659D+00 0.664D+00 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=7.35D-04 MaxDP=4.00D-02 DE=-9.64D-03 OVMax= 6.58D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483198747007 Delta-E= -0.002510831816 Rises=F Damp=F + DIIS: error= 2.38D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -459.483198747007 IErMin= 4 ErrMin= 2.38D-03 + ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-05 BMatP= 1.35D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 + Coeff-Com: -0.823D-01 0.162D+00 0.371D-01 0.883D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.803D-01 0.159D+00 0.362D-01 0.886D+00 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=2.28D-04 MaxDP=1.21D-02 DE=-2.51D-03 OVMax= 8.92D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483273633755 Delta-E= -0.000074886748 Rises=F Damp=F + DIIS: error= 1.01D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -459.483273633755 IErMin= 5 ErrMin= 1.01D-03 + ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-06 BMatP= 6.66D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 + Coeff-Com: -0.796D-02 0.156D-01-0.673D-01-0.107D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.788D-02 0.154D-01-0.666D-01-0.106D-01 0.107D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=6.66D-05 MaxDP=3.55D-03 DE=-7.49D-05 OVMax= 5.98D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483291979010 Delta-E= -0.000018345255 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -459.483291979010 IErMin= 6 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 9.80D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: -0.648D-02 0.131D-01 0.144D-01-0.446D-01-0.475D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.647D-02 0.131D-01 0.143D-01-0.446D-01-0.475D-01 0.107D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=4.74D-04 DE=-1.83D-05 OVMax= 6.03D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483292149980 Delta-E= -0.000000170971 Rises=F Damp=F + DIIS: error= 6.71D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -459.483292149980 IErMin= 7 ErrMin= 6.71D-05 + ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 2.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-03-0.188D-03-0.198D-02-0.112D-01-0.312D-01 0.110D+00 + Coeff-Com: 0.935D+00 + Coeff: 0.170D-03-0.188D-03-0.198D-02-0.112D-01-0.312D-01 0.110D+00 + Coeff: 0.935D+00 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=4.24D-06 MaxDP=2.06D-04 DE=-1.71D-07 OVMax= 4.43D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483292243649 Delta-E= -0.000000093669 Rises=F Damp=F + DIIS: error= 2.82D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -459.483292243649 IErMin= 8 ErrMin= 2.82D-06 + ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 4.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.343D-04 0.444D-04 0.138D-03 0.208D-02 0.431D-02-0.340D-01 + Coeff-Com: -0.759D-01 0.110D+01 + Coeff: -0.343D-04 0.444D-04 0.138D-03 0.208D-02 0.431D-02-0.340D-01 + Coeff: -0.759D-01 0.110D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=8.90D-06 DE=-9.37D-08 OVMax= 1.42D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483292243822 Delta-E= -0.000000000172 Rises=F Damp=F + DIIS: error= 3.77D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -459.483292243822 IErMin= 9 ErrMin= 3.77D-07 + ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 1.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-05 0.619D-05-0.398D-05-0.102D-03-0.120D-03 0.231D-02 + Coeff-Com: -0.565D-02-0.144D+00 0.115D+01 + Coeff: -0.252D-05 0.619D-05-0.398D-05-0.102D-03-0.120D-03 0.231D-02 + Coeff: -0.565D-02-0.144D+00 0.115D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=2.97D-08 MaxDP=8.75D-07 DE=-1.72D-10 OVMax= 2.11D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483292243825 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.27D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -459.483292243825 IErMin=10 ErrMin= 3.27D-08 + ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 1.92D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-06-0.226D-06-0.164D-05 0.162D-05-0.140D-06-0.193D-03 + Coeff-Com: 0.108D-02 0.142D-01-0.169D+00 0.115D+01 + Coeff: 0.109D-06-0.226D-06-0.164D-05 0.162D-05-0.140D-06-0.193D-03 + Coeff: 0.108D-02 0.142D-01-0.169D+00 0.115D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=2.56D-09 MaxDP=8.81D-08 DE=-3.58D-12 OVMax= 1.87D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -459.483292244 A.U. after 10 cycles + NFock= 10 Conv=0.26D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.594804935305D+02 PE=-1.094344364879D+03 EE= 1.753805791044D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:32:30 2019, MaxMem= 33554432 cpu: 3.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 3.76D-02 ExpMax= 8.35D+05 ExpMxC= 2.61D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.02D-06 + Largest core mixing into a valence orbital is 2.20D-06 + Largest valence mixing into a core orbital is 6.23D-06 + Largest core mixing into a valence orbital is 2.36D-06 + Range of M.O.s used for correlation: 2 84 + NBasis= 84 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 83 NOA= 8 NOB= 7 NVA= 75 NVB= 76 + Singles contribution to E2= -0.3730586086D-02 + Leave Link 801 at Fri Apr 5 14:32:32 2019, MaxMem= 33554432 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33102490 + LASXX= 269914 LTotXX= 269914 LenRXX= 269914 + LTotAB= 284904 MaxLAS= 3980680 LenRXY= 3980680 + NonZer= 4261552 LenScr= 6815744 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11066338 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33102490 + LASXX= 238289 LTotXX= 238289 LenRXX= 3483095 + LTotAB= 204412 MaxLAS= 3483095 LenRXY= 204412 + NonZer= 3728858 LenScr= 5963776 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 9651283 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1016150689D-01 E2= -0.3578280394D-01 + alpha-beta T2 = 0.4783806653D-01 E2= -0.1841276714D+00 + beta-beta T2 = 0.5185829409D-02 E2= -0.2188489327D-01 + ANorm= 0.1032126309D+01 + E2 = -0.2455259547D+00 EUMP2 = -0.45972881819853D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.45948329224D+03 E(PMP2)= -0.45972881820D+03 + Leave Link 804 at Fri Apr 5 14:32:47 2019, MaxMem= 33554432 cpu: 12.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901256. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.23899618D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.8550051D-02 conv= 1.00D-05. + RLE energy= -0.2403553917 + E3= -0.18659067D-01 EROMP3= -0.45974747727D+03 + E4(SDQ)= 0.47096895D-04 ROMP4(SDQ)= -0.45974743017D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24024150 E(Corr)= -459.72353375 + NORM(A)= 0.10301381D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.8036366D-01 conv= 1.00D-05. + RLE energy= -0.2447612849 + DE(Corr)= -0.25852409 E(CORR)= -459.74181634 Delta=-1.83D-02 + NORM(A)= 0.10316879D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.4608526D-01 conv= 1.00D-05. + RLE energy= -0.2612941184 + DE(Corr)= -0.25949294 E(CORR)= -459.74278519 Delta=-9.69D-04 + NORM(A)= 0.10384107D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.3388324D-02 conv= 1.00D-05. + RLE energy= -0.2631290520 + DE(Corr)= -0.26304271 E(CORR)= -459.74633495 Delta=-3.55D-03 + NORM(A)= 0.10394391D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.0893208D-03 conv= 1.00D-05. + RLE energy= -0.2635208283 + DE(Corr)= -0.26357137 E(CORR)= -459.74686361 Delta=-5.29D-04 + NORM(A)= 0.10396504D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.6304673D-03 conv= 1.00D-05. + RLE energy= -0.2637007587 + DE(Corr)= -0.26365936 E(CORR)= -459.74695160 Delta=-8.80D-05 + NORM(A)= 0.10397374D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.1994743D-04 conv= 1.00D-05. + RLE energy= -0.2636992411 + DE(Corr)= -0.26370008 E(CORR)= -459.74699233 Delta=-4.07D-05 + NORM(A)= 0.10397370D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 7.4029249D-05 conv= 1.00D-05. + RLE energy= -0.2637000319 + DE(Corr)= -0.26369955 E(CORR)= -459.74699180 Delta= 5.30D-07 + NORM(A)= 0.10397375D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.2300868D-05 conv= 1.00D-05. + RLE energy= -0.2636997318 + DE(Corr)= -0.26369978 E(CORR)= -459.74699202 Delta=-2.25D-07 + NORM(A)= 0.10397375D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.8583627D-06 conv= 1.00D-05. + RLE energy= -0.2636997984 + DE(Corr)= -0.26369979 E(CORR)= -459.74699204 Delta=-1.65D-08 + NORM(A)= 0.10397375D+01 + CI/CC converged in 10 iterations to DelEn=-1.65D-08 Conv= 1.00D-07 ErrA1= 5.86D-06 Conv= 1.00D-05 + Largest amplitude= 3.50D-02 + Time for triples= 575.99 seconds. + T4(CCSD)= -0.85206925D-02 + T5(CCSD)= -0.13985006D-04 + CCSD(T)= -0.45975552672D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:29:03 2019, MaxMem= 33554432 cpu: 589.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?B) (?C) (?A) + (?A) (?A) (?B) (?B) (?C) (?C) (?B) (?C) (?A) (?A) + (?A) (A2U) (?A) (?A) (?A) (?B) (?C) (?C) (?A) + (?C) (?B) (?A) (?A) (?B) (?C) (?C) (?C) (?B) (?C) + (?C) (?B) (?C) (?A) (?A) (?A) (?A) (A2U) (?A) + (?A) (?D) (?D) (?C) (?C) (?D) (?C) (?A) (?A) (?A) + (?D) (?C) (?C) (?A) (A2U) (?C) (?D) (?C) (?C) + (?A) (?A) (?D) (?C) (T1U) (T1U) (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.88971 -10.61281 -8.09743 -8.07392 -8.07392 + Alpha occ. eigenvalues -- -1.13175 -0.56957 -0.50673 -0.50673 + Alpha virt. eigenvalues -- 0.09084 0.09700 0.09700 0.09964 0.24801 + Alpha virt. eigenvalues -- 0.25288 0.25288 0.26495 0.26495 0.44695 + Alpha virt. eigenvalues -- 0.46989 0.46989 0.62151 0.62821 0.63604 + Alpha virt. eigenvalues -- 0.63604 0.66693 0.66693 0.79319 0.79574 + Alpha virt. eigenvalues -- 0.79574 0.80349 0.80349 0.81628 0.81628 + Alpha virt. eigenvalues -- 1.68766 1.69989 1.69989 1.70029 1.73560 + Alpha virt. eigenvalues -- 1.73560 1.74560 1.74560 1.82184 1.82407 + Alpha virt. eigenvalues -- 1.82407 1.83078 1.83078 1.84191 1.84191 + Alpha virt. eigenvalues -- 1.85783 1.85783 1.99454 1.99998 1.99998 + Alpha virt. eigenvalues -- 2.01643 2.01643 2.04353 2.04353 2.60886 + Alpha virt. eigenvalues -- 4.23277 4.24452 4.24452 4.28060 4.28060 + Alpha virt. eigenvalues -- 4.61962 4.62629 4.62629 4.63940 4.64328 + Alpha virt. eigenvalues -- 4.64328 4.64628 4.64628 4.65494 4.65494 + Alpha virt. eigenvalues -- 4.67441 4.67441 4.67923 4.67923 4.70183 + Alpha virt. eigenvalues -- 4.70183 6.00922 6.05777 6.05777 22.57160 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -104.88971 -10.61281 -8.09743 -8.07392 -8.07392 + 1 1 Cl 1S 1.00023 0.28120 0.00000 0.00000 0.00000 + 2 2S -0.00496 -0.45162 0.00000 0.00000 0.00000 + 3 3S -0.00291 0.58122 0.00000 0.00000 0.00000 + 4 4S -0.00091 -0.04320 0.00000 0.00000 0.00000 + 5 5S 0.00054 0.00785 0.00000 0.00000 0.00000 + 6 6S -0.00022 -0.00296 0.00000 0.00000 0.00000 + 7 7S 0.00005 0.00061 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.96237 0.00000 + 9 8PY 0.00000 0.00000 0.96237 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.96128 + 11 9PX 0.00000 0.00000 0.00000 0.10942 0.00000 + 12 9PY 0.00000 0.00000 0.10942 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.11234 + 14 10PX 0.00000 0.00000 0.00000 0.01032 0.00000 + 15 10PY 0.00000 0.00000 0.01032 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.01005 + 17 11PX 0.00000 0.00000 0.00000 0.00021 0.00000 + 18 11PY 0.00000 0.00000 0.00021 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00097 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 + 23 13PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 24 13PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00006 + 26 14D 0 0.00000 -0.00035 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00098 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00001 -0.00133 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00014 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00048 + 47 18F+1 0.00000 0.00000 0.00000 -0.00040 0.00000 + 48 18F-1 0.00000 0.00000 -0.00040 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00060 + 54 19F+1 0.00000 0.00000 0.00000 0.00049 0.00000 + 55 19F-1 0.00000 0.00000 0.00049 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00023 + 61 20F+1 0.00000 0.00000 0.00000 0.00018 0.00000 + 62 20F-1 0.00000 0.00000 0.00018 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O V + Eigenvalues -- -1.13175 -0.56957 -0.50673 -0.50673 0.09084 + 1 1 Cl 1S 0.08490 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.15715 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.45945 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.26846 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.67904 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.28080 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00243 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 -0.25546 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 -0.25546 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 -0.26337 0.04993 + 11 9PX 0.00000 0.03002 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.03002 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.02638 0.01074 + 14 10PX 0.00000 0.38134 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.38134 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.39771 -0.13921 + 17 11PX 0.00000 0.50574 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.50574 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.52296 0.07898 + 20 12PX 0.00000 0.22984 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.22984 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.19429 -0.62126 + 23 13PX 0.00000 0.00600 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00600 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 -0.00020 1.34373 + 26 14D 0 -0.00441 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00025 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 -0.00110 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 -0.00167 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.01122 -0.00384 + 47 18F+1 0.00000 0.00408 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00408 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00699 -0.00042 + 54 19F+1 0.00000 0.00252 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00252 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00491 0.00503 + 61 20F+1 0.00000 0.00225 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00225 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.09700 0.09700 0.09964 0.24801 0.25288 + 1 1 Cl 1S 0.00000 0.00000 -0.02433 0.00093 0.00000 + 2 2S 0.00000 0.00000 0.02884 -0.00027 0.00000 + 3 3S 0.00000 0.00000 -0.16089 0.00680 0.00000 + 4 4S 0.00000 0.00000 -0.27940 0.01923 0.00000 + 5 5S 0.00000 0.00000 0.34565 -0.04612 0.00000 + 6 6S 0.00000 0.00000 -1.44437 0.09547 0.00000 + 7 7S 0.00000 0.00000 1.81911 -0.08050 0.00000 + 8 8PX 0.00000 0.05446 0.00000 0.00000 0.00000 + 9 8PY 0.05446 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.01023 0.00000 0.00000 0.00000 + 12 9PY 0.01023 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 -0.14875 0.00000 0.00000 0.00000 + 15 10PY -0.14875 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.08047 0.00000 0.00000 0.00000 + 18 11PY 0.08047 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 -0.64390 0.00000 0.00000 0.00000 + 21 12PY -0.64390 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 1.35133 0.00000 0.00000 0.00000 + 24 13PY 1.35133 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 -0.00756 -0.14660 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.15175 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00017 0.14838 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.14886 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 -0.00119 0.01998 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.01930 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.04070 1.05175 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 1.05584 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 -0.00313 0.00000 0.00000 0.00000 + 48 18F-1 -0.00313 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 -0.00037 0.00000 0.00000 0.00000 + 55 19F-1 -0.00037 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00409 0.00000 0.00000 0.00000 + 62 20F-1 0.00409 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 -0.00007 -0.00015 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.00015 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00023 0.00712 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00645 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.25288 0.26495 0.26495 0.44695 0.46989 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.12362 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.11822 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 -0.09999 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 -0.09526 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.06802 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.07068 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 -1.35827 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 -1.33913 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 2.24709 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 2.25364 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 -0.95742 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 -0.96653 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 -0.15175 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 -0.16164 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 -0.16164 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.14886 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.15065 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.15065 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.01930 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.01816 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.01816 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 1.05584 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 1.06202 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 1.06202 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 -0.01519 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.01286 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 -0.00092 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00062 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.03239 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.02792 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 -0.00015 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 -0.00013 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 -0.00013 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00645 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00449 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00449 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.46989 0.62151 0.62821 0.63604 0.63604 + 1 1 Cl 1S 0.00000 -0.03510 0.00619 0.00000 0.00000 + 2 2S 0.00000 0.13615 -0.02604 0.00000 0.00000 + 3 3S 0.00000 -0.13757 0.02127 0.00000 0.00000 + 4 4S 0.00000 0.69638 -0.14864 0.00000 0.00000 + 5 5S 0.00000 -3.50865 0.68372 0.00000 0.00000 + 6 6S 0.00000 4.15126 -0.79891 0.00000 0.00000 + 7 7S 0.00000 -1.57037 0.31007 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.12362 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY -0.09999 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.06802 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY -1.35827 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 2.24709 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY -0.95742 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.25757 1.21911 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 1.24786 + 28 14D-1 0.00000 0.00000 0.00000 1.24786 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 -0.02667 -0.01366 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.02046 + 33 15D-1 0.00000 0.00000 0.00000 -0.02046 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.03514 0.20750 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.21086 + 38 16D-1 0.00000 0.00000 0.00000 0.21086 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 -0.17922 -0.84272 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.85860 + 43 17D-1 0.00000 0.00000 0.00000 -0.85860 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 -0.01286 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 -0.00062 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.02792 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00052 0.00367 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00334 + 69 21G-1 0.00000 0.00000 0.00000 0.00334 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00215 0.01074 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.01003 + 78 22G-1 0.00000 0.00000 0.00000 0.01003 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.66693 0.66693 0.79319 0.79574 0.79574 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00039 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00039 + 10 8PZ 0.00000 0.00000 0.00254 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00338 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00338 + 13 9PZ 0.00000 0.00000 0.00372 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 -0.01246 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 -0.01246 + 16 10PZ 0.00000 0.00000 -0.01770 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.03413 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.03413 + 19 11PZ 0.00000 0.00000 0.03546 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 -0.04866 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 -0.04866 + 22 12PZ 0.00000 0.00000 -0.05743 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.01734 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.01734 + 25 13PZ 0.00000 0.00000 0.02004 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 1.25271 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 1.25271 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 -0.02539 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 -0.02539 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.21192 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.21192 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.85394 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 -0.85394 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 -0.44350 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 -0.44468 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.44468 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.09969 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.09987 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.09987 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 1.29488 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 1.29575 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 1.29575 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00230 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00230 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00714 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00714 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (A2U)--V V V V V + Eigenvalues -- 0.80349 0.80349 0.81628 0.81628 1.68766 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00038 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00378 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00625 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.03601 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.08952 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.08235 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.02466 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 1.54936 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 -1.30893 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.18027 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 -0.57946 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 -0.44823 0.00000 0.00000 0.00000 + 50 18F-2 -0.44823 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 -0.45356 0.00000 + 52 18F-3 0.00000 0.00000 -0.45356 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.10033 0.00000 0.00000 0.00000 + 57 19F-2 0.10033 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.10106 0.00000 + 59 19F-3 0.00000 0.00000 0.10106 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 1.29817 0.00000 0.00000 0.00000 + 64 20F-2 1.29817 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 1.30148 0.00000 + 66 20F-3 0.00000 0.00000 1.30148 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.02524 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.08085 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.69989 1.69989 1.70029 1.73560 1.73560 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.40248 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.25402 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 -2.28088 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 2.82345 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 -1.54529 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.46894 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 1.54844 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 1.54844 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 1.54632 + 30 14D-2 0.00000 0.00000 0.00000 1.54632 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 -1.30977 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 -1.30977 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 -1.31153 + 35 15D-2 0.00000 0.00000 0.00000 -1.31153 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 -0.18021 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 -0.18021 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 -0.17986 + 40 16D-2 0.00000 0.00000 0.00000 -0.17986 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 -0.57829 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 -0.57829 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.57497 + 45 17D-2 0.00000 0.00000 0.00000 -0.57497 0.00000 + 46 18F 0 0.00000 0.00000 0.06420 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 -0.01464 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 -0.04352 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 -0.02383 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 -0.02383 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.01899 + 71 21G-2 0.00000 0.00000 0.00000 -0.01899 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.07768 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.07768 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.06540 + 80 22G-2 0.00000 0.00000 0.00000 0.06540 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.74560 1.74560 1.82184 1.82407 1.82407 + 1 1 Cl 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00025 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00042 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00232 0.00000 0.00000 + 5 5S 0.00000 0.00000 -0.00562 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00506 0.00000 0.00000 + 7 7S 0.00000 0.00000 -0.00152 0.00000 0.00000 + 8 8PX 0.40220 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.40220 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.25068 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.25068 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX -2.27836 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 -2.27836 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 2.81756 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 2.81756 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX -1.54158 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 -1.54158 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.46612 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.46612 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 -0.11954 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 -0.11434 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.11434 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.08911 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.08585 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.08585 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00693 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00695 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00695 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.04272 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.04090 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.04090 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.05792 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.05792 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 -0.01221 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 -0.01221 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 -0.03914 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 -0.03914 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 -0.22709 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 -0.22740 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.22740 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 1.13364 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 1.13398 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 1.13398 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 1.83078 1.83078 1.84191 1.84191 1.85783 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 -0.09493 0.00000 0.00000 0.00000 + 30 14D-2 -0.09493 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.07283 0.00000 0.00000 0.00000 + 35 15D-2 0.07283 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00658 0.00000 0.00000 0.00000 + 40 16D-2 0.00658 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.03407 0.00000 0.00000 0.00000 + 45 17D-2 0.03407 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 -0.22834 0.00000 0.00000 0.00000 + 71 21G-2 -0.22834 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 -0.22999 0.00000 + 73 21G-3 0.00000 0.00000 -0.22999 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 -0.23135 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 1.13511 0.00000 0.00000 0.00000 + 80 22G-2 1.13511 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 1.13754 0.00000 + 82 22G-3 0.00000 0.00000 1.13754 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 1.13826 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 1.85783 1.99454 1.99998 1.99998 2.01643 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 -0.00967 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 -0.00967 0.00000 + 10 8PZ 0.00000 -0.00814 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 -0.01103 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.01103 0.00000 + 13 9PZ 0.00000 -0.01280 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.06748 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.06748 0.00000 + 16 10PZ 0.00000 0.07034 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 -0.09148 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.09148 0.00000 + 19 11PZ 0.00000 -0.10503 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.05254 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.05254 0.00000 + 22 12PZ 0.00000 0.05717 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 -0.01543 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.01543 0.00000 + 25 13PZ 0.00000 -0.01720 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 1.65311 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 1.65347 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 1.65347 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 1.65468 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 -0.08659 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 -0.08695 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 -0.08695 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 -0.08814 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 -1.05394 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 -1.05340 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 -1.05340 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 -1.05216 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 -0.23135 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 1.13826 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (A2U)--V V V V V + Eigenvalues -- 2.01643 2.04353 2.04353 2.60886 4.23277 + 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.16996 0.00276 + 2 2S 0.00000 0.00000 0.00000 0.04642 0.00017 + 3 3S 0.00000 0.00000 0.00000 -1.54476 0.02662 + 4 4S 0.00000 0.00000 0.00000 -5.29312 0.09028 + 5 5S 0.00000 0.00000 0.00000 6.29599 -0.10650 + 6 6S 0.00000 0.00000 0.00000 -3.25723 0.05410 + 7 7S 0.00000 0.00000 0.00000 0.84236 -0.01369 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 -0.02916 -1.09385 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.03940 1.98158 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 -0.02698 -1.59729 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.01100 0.33390 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 1.65468 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 1.65500 0.00000 0.00000 + 52 18F-3 0.00000 1.65500 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 -0.08814 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 -0.08955 0.00000 0.00000 + 59 19F-3 0.00000 -0.08955 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 -1.05216 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 -1.04909 0.00000 0.00000 + 66 20F-3 0.00000 -1.04909 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00022 0.04406 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 -0.00018 -0.02491 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + V V V V V + Eigenvalues -- 4.24452 4.24452 4.28060 4.28060 4.61962 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00410 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00925 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00598 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00875 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00467 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00115 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 -1.09346 0.00000 0.00000 0.00000 + 28 14D-1 -1.09346 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 -1.09167 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 -1.09167 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 1.98186 0.00000 0.00000 0.00000 + 33 15D-1 1.98186 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 1.98159 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 1.98159 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 -1.59759 0.00000 0.00000 0.00000 + 38 16D-1 -1.59759 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 -1.59781 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 -1.59781 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.33362 0.00000 0.00000 0.00000 + 43 17D-1 0.33362 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.33255 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.33255 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 -1.35713 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 1.40671 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.63248 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.04084 0.00000 0.00000 0.00000 + 69 21G-1 0.04084 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.03037 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.03037 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 -0.02305 0.00000 0.00000 0.00000 + 78 22G-1 -0.02305 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 -0.01707 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 -0.01707 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + V V V V V + Eigenvalues -- 4.62629 4.62629 4.63940 4.64328 4.64328 + 1 1 Cl 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.00068 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.00228 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00273 0.00000 0.00000 + 6 6S 0.00000 0.00000 -0.00144 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00036 0.00000 0.00000 + 8 8PX 0.00273 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00273 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX -0.00746 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 -0.00746 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX -0.00396 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 -0.00396 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00825 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00825 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX -0.00344 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 -0.00344 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00095 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00095 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.04222 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.03905 + 28 14D-1 0.00000 0.00000 0.00000 0.03905 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 -0.07605 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.07036 + 33 15D-1 0.00000 0.00000 0.00000 -0.07036 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.05066 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.04701 + 38 16D-1 0.00000 0.00000 0.00000 0.04701 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 -0.01239 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.01146 + 43 17D-1 0.00000 0.00000 0.00000 -0.01146 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 -1.35664 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 -1.35664 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 1.40671 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 1.40671 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.63213 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.63213 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 1.31528 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 1.31536 + 69 21G-1 0.00000 0.00000 0.00000 1.31536 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 -0.70117 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.70106 + 78 22G-1 0.00000 0.00000 0.00000 -0.70106 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + V (A2U)--V V V V + Eigenvalues -- 4.64628 4.64628 4.65494 4.65494 4.67441 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.02884 0.00000 + 30 14D-2 0.00000 0.00000 0.02884 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 -0.05198 0.00000 + 35 15D-2 0.00000 0.00000 -0.05198 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.03506 0.00000 + 40 16D-2 0.00000 0.00000 0.03506 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 -0.00847 0.00000 + 45 17D-2 0.00000 0.00000 -0.00847 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 -1.35531 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 -1.35531 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 1.40667 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 1.40667 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.63107 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.63107 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 1.31556 0.00000 + 71 21G-2 0.00000 0.00000 1.31556 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 1.31576 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 -0.70072 0.00000 + 80 22G-2 0.00000 0.00000 -0.70072 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.70009 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + V V V V V + Eigenvalues -- 4.67441 4.67923 4.67923 4.70183 4.70183 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 -1.35315 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 -1.35315 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 1.40653 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 1.40653 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.62936 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.62936 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 1.31576 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 1.31552 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 1.31552 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 -0.70009 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 -0.69892 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.69892 + 81 82 83 84 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- 6.00922 6.05777 6.05777 22.57160 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.72044 + 2 2S 0.00000 0.00000 0.00000 4.21878 + 3 3S 0.00000 0.00000 0.00000 6.56097 + 4 4S 0.00000 0.00000 0.00000 5.24152 + 5 5S 0.00000 0.00000 0.00000 -4.06826 + 6 6S 0.00000 0.00000 0.00000 1.78275 + 7 7S 0.00000 0.00000 0.00000 -0.45784 + 8 8PX 0.00000 0.00000 -0.08913 0.00000 + 9 8PY 0.00000 -0.08913 0.00000 0.00000 + 10 8PZ -0.08661 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 -2.33171 0.00000 + 12 9PY 0.00000 -2.33171 0.00000 0.00000 + 13 9PZ -2.33144 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 3.11428 0.00000 + 15 10PY 0.00000 3.11428 0.00000 0.00000 + 16 10PZ 3.11067 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 -1.80569 0.00000 + 18 11PY 0.00000 -1.80569 0.00000 0.00000 + 19 11PZ -1.80517 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.76909 0.00000 + 21 12PY 0.00000 0.76909 0.00000 0.00000 + 22 12PZ 0.76999 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 -0.22621 0.00000 + 24 13PY 0.00000 -0.22621 0.00000 0.00000 + 25 13PZ -0.22662 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00081 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 -0.00079 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00017 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 -0.00033 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00330 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00267 0.00000 + 48 18F-1 0.00000 0.00267 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 -0.00640 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 -0.00518 0.00000 + 55 19F-1 0.00000 -0.00518 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 -0.00063 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 -0.00051 0.00000 + 62 20F-1 0.00000 -0.00051 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08675 + 2 2S -0.14530 0.22868 + 3 3S 0.19954 -0.33468 0.54892 + 4 4S 0.00973 -0.02267 0.09824 0.07394 + 5 5S 0.06039 -0.11026 0.31654 0.18196 0.46115 + 6 6S 0.02279 -0.04279 0.12730 0.07551 0.19065 + 7 7S 0.00043 -0.00066 0.00147 0.00062 0.00165 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 -0.00047 0.00085 -0.00223 -0.00117 -0.00299 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00030 -0.00048 0.00068 0.00003 0.00018 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 -0.00046 0.00077 -0.00128 -0.00024 -0.00075 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 -0.00010 0.00020 -0.00069 -0.00046 -0.00113 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 -0.00001 -0.00001 -0.00002 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.07886 + 7 7S 0.00068 0.00001 + 8 8PX 0.00000 0.00000 0.99142 + 9 8PY 0.00000 0.00000 0.00000 0.99142 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99342 + 11 9PX 0.00000 0.00000 0.09763 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.09763 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.10104 + 14 10PX 0.00000 0.00000 -0.08748 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 -0.08748 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.09509 + 17 11PX 0.00000 0.00000 -0.12899 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.12899 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.13680 + 20 12PX 0.00000 0.00000 -0.05872 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 -0.05872 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.05123 + 23 13PX 0.00000 0.00000 -0.00153 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00153 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00011 + 26 14D 0 -0.00124 -0.00001 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00007 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 -0.00030 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 -0.00047 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00342 + 47 18F+1 0.00000 0.00000 -0.00142 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 -0.00142 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00126 + 54 19F+1 0.00000 0.00000 -0.00018 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 -0.00018 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00107 + 61 20F+1 0.00000 0.00000 -0.00040 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 -0.00040 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.01287 + 12 9PY 0.00000 0.01287 + 13 9PZ 0.00000 0.00000 0.01332 + 14 10PX 0.01258 0.00000 0.00000 0.14552 + 15 10PY 0.00000 0.01258 0.00000 0.00000 0.14552 + 16 10PZ 0.00000 0.00000 0.01162 0.00000 0.00000 + 17 11PX 0.01520 0.00000 0.00000 0.19286 0.00000 + 18 11PY 0.00000 0.01520 0.00000 0.00000 0.19286 + 19 11PZ 0.00000 0.00000 0.01390 0.00000 0.00000 + 20 12PX 0.00690 0.00000 0.00000 0.08765 0.00000 + 21 12PY 0.00000 0.00690 0.00000 0.00000 0.08765 + 22 12PZ 0.00000 0.00000 0.00512 0.00000 0.00000 + 23 13PX 0.00018 0.00000 0.00000 0.00229 0.00000 + 24 13PY 0.00000 0.00018 0.00000 0.00000 0.00229 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00024 0.00000 0.00000 + 47 18F+1 0.00008 0.00000 0.00000 0.00155 0.00000 + 48 18F-1 0.00000 0.00008 0.00000 0.00000 0.00155 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00025 0.00000 0.00000 + 54 19F+1 0.00013 0.00000 0.00000 0.00097 0.00000 + 55 19F-1 0.00000 0.00013 0.00000 0.00000 0.00097 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00016 0.00000 0.00000 + 61 20F+1 0.00009 0.00000 0.00000 0.00086 0.00000 + 62 20F-1 0.00000 0.00009 0.00000 0.00000 0.00086 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.15828 + 17 11PX 0.00000 0.25577 + 18 11PY 0.00000 0.00000 0.25577 + 19 11PZ 0.20800 0.00000 0.00000 0.27349 + 20 12PX 0.00000 0.11624 0.00000 0.00000 0.05283 + 21 12PY 0.00000 0.00000 0.11624 0.00000 0.00000 + 22 12PZ 0.07727 0.00000 0.00000 0.10160 0.00000 + 23 13PX 0.00000 0.00303 0.00000 0.00000 0.00138 + 24 13PY 0.00000 0.00000 0.00303 0.00000 0.00000 + 25 13PZ -0.00008 0.00000 0.00000 -0.00011 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00446 0.00000 0.00000 0.00587 0.00000 + 47 18F+1 0.00000 0.00206 0.00000 0.00000 0.00094 + 48 18F-1 0.00000 0.00000 0.00206 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00279 0.00000 0.00000 0.00366 0.00000 + 54 19F+1 0.00000 0.00127 0.00000 0.00000 0.00058 + 55 19F-1 0.00000 0.00000 0.00127 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00196 0.00000 0.00000 0.00257 0.00000 + 61 20F+1 0.00000 0.00114 0.00000 0.00000 0.00052 + 62 20F-1 0.00000 0.00000 0.00114 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.05283 + 22 12PZ 0.00000 0.03775 + 23 13PX 0.00000 0.00000 0.00004 + 24 13PY 0.00138 0.00000 0.00000 0.00004 + 25 13PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00218 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 48 18F-1 0.00094 0.00000 0.00000 0.00002 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00136 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 55 19F-1 0.00058 0.00000 0.00000 0.00002 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00095 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 62 20F-1 0.00052 0.00000 0.00000 0.00001 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00002 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00013 + 47 18F+1 0.00000 0.00002 + 48 18F-1 0.00000 0.00000 0.00002 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00008 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00006 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00005 + 54 19F+1 0.00000 0.00000 0.00000 0.00001 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00003 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00001 + 62 20F-1 0.00000 0.00001 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08675 + 2 2S -0.14530 0.22868 + 3 3S 0.19954 -0.33468 0.54892 + 4 4S 0.00973 -0.02267 0.09824 0.07394 + 5 5S 0.06039 -0.11026 0.31654 0.18196 0.46115 + 6 6S 0.02279 -0.04279 0.12730 0.07551 0.19065 + 7 7S 0.00043 -0.00066 0.00147 0.00062 0.00165 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 -0.00047 0.00085 -0.00223 -0.00117 -0.00299 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00030 -0.00048 0.00068 0.00003 0.00018 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 -0.00046 0.00077 -0.00128 -0.00024 -0.00075 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 -0.00010 0.00020 -0.00069 -0.00046 -0.00113 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 -0.00001 -0.00001 -0.00002 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.07886 + 7 7S 0.00068 0.00001 + 8 8PX 0.00000 0.00000 0.99142 + 9 8PY 0.00000 0.00000 0.00000 0.99142 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.92406 + 11 9PX 0.00000 0.00000 0.09763 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.09763 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.10799 + 14 10PX 0.00000 0.00000 -0.08748 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 -0.08748 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00966 + 17 11PX 0.00000 0.00000 -0.12899 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.12899 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00093 + 20 12PX 0.00000 0.00000 -0.05872 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 -0.05872 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 23 13PX 0.00000 0.00000 -0.00153 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00153 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00006 + 26 14D 0 -0.00124 -0.00001 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00007 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 -0.00030 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 -0.00047 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00047 + 47 18F+1 0.00000 0.00000 -0.00142 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 -0.00142 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00058 + 54 19F+1 0.00000 0.00000 -0.00018 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 -0.00018 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00022 + 61 20F+1 0.00000 0.00000 -0.00040 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 -0.00040 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.01287 + 12 9PY 0.00000 0.01287 + 13 9PZ 0.00000 0.00000 0.01262 + 14 10PX 0.01258 0.00000 0.00000 0.14552 + 15 10PY 0.00000 0.01258 0.00000 0.00000 0.14552 + 16 10PZ 0.00000 0.00000 0.00113 0.00000 0.00000 + 17 11PX 0.01520 0.00000 0.00000 0.19286 0.00000 + 18 11PY 0.00000 0.01520 0.00000 0.00000 0.19286 + 19 11PZ 0.00000 0.00000 0.00011 0.00000 0.00000 + 20 12PX 0.00690 0.00000 0.00000 0.08765 0.00000 + 21 12PY 0.00000 0.00690 0.00000 0.00000 0.08765 + 22 12PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 23 13PX 0.00018 0.00000 0.00000 0.00229 0.00000 + 24 13PY 0.00000 0.00018 0.00000 0.00000 0.00229 + 25 13PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 -0.00005 0.00000 0.00000 + 47 18F+1 0.00008 0.00000 0.00000 0.00155 0.00000 + 48 18F-1 0.00000 0.00008 0.00000 0.00000 0.00155 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 54 19F+1 0.00013 0.00000 0.00000 0.00097 0.00000 + 55 19F-1 0.00000 0.00013 0.00000 0.00000 0.00097 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00003 0.00000 0.00000 + 61 20F+1 0.00009 0.00000 0.00000 0.00086 0.00000 + 62 20F-1 0.00000 0.00009 0.00000 0.00000 0.00086 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.00010 + 17 11PX 0.00000 0.25577 + 18 11PY 0.00000 0.00000 0.25577 + 19 11PZ 0.00001 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.11624 0.00000 0.00000 0.05283 + 21 12PY 0.00000 0.00000 0.11624 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00303 0.00000 0.00000 0.00138 + 24 13PY 0.00000 0.00000 0.00303 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00206 0.00000 0.00000 0.00094 + 48 18F-1 0.00000 0.00000 0.00206 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00127 0.00000 0.00000 0.00058 + 55 19F-1 0.00000 0.00000 0.00127 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00114 0.00000 0.00000 0.00052 + 62 20F-1 0.00000 0.00000 0.00114 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.05283 + 22 12PZ 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00004 + 24 13PY 0.00138 0.00000 0.00000 0.00004 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 48 18F-1 0.00094 0.00000 0.00000 0.00002 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 55 19F-1 0.00058 0.00000 0.00000 0.00002 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 62 20F-1 0.00052 0.00000 0.00000 0.00001 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00002 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00002 + 48 18F-1 0.00000 0.00000 0.00002 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00001 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00001 + 62 20F-1 0.00000 0.00001 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17350 + 2 2S -0.06237 0.45736 + 3 3S -0.12477 0.61595 1.09784 + 4 4S 0.00244 -0.02501 -0.15020 0.14788 + 5 5S 0.00854 -0.07520 -0.32810 0.32463 0.92230 + 6 6S 0.00166 -0.01573 -0.07513 0.09316 0.32895 + 7 7S 0.00001 -0.00012 -0.00043 0.00042 0.00181 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.15771 + 7 7S 0.00113 0.00001 + 8 8PX 0.00000 0.00000 1.98284 + 9 8PY 0.00000 0.00000 0.00000 1.98284 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.91748 + 11 9PX 0.00000 0.00000 0.05005 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.05005 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.05357 + 14 10PX 0.00000 0.00000 -0.05139 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 -0.05139 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.02509 + 17 11PX 0.00000 0.00000 -0.02888 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.02888 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01521 + 20 12PX 0.00000 0.00000 -0.00419 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 -0.00419 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00183 + 23 13PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.02575 + 12 9PY 0.00000 0.02575 + 13 9PZ 0.00000 0.00000 0.02594 + 14 10PX 0.02094 0.00000 0.00000 0.29105 + 15 10PY 0.00000 0.02094 0.00000 0.00000 0.29105 + 16 10PZ 0.00000 0.00000 0.01061 0.00000 0.00000 + 17 11PX 0.01353 0.00000 0.00000 0.29683 0.00000 + 18 11PY 0.00000 0.01353 0.00000 0.00000 0.29683 + 19 11PZ 0.00000 0.00000 0.00624 0.00000 0.00000 + 20 12PX 0.00230 0.00000 0.00000 0.06409 0.00000 + 21 12PY 0.00000 0.00230 0.00000 0.00000 0.06409 + 22 12PZ 0.00000 0.00000 0.00085 0.00000 0.00000 + 23 13PX 0.00002 0.00000 0.00000 0.00057 0.00000 + 24 13PY 0.00000 0.00002 0.00000 0.00000 0.00057 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.15838 + 17 11PX 0.00000 0.51155 + 18 11PY 0.00000 0.00000 0.51155 + 19 11PZ 0.16007 0.00000 0.00000 0.27349 + 20 12PX 0.00000 0.17365 0.00000 0.00000 0.10565 + 21 12PY 0.00000 0.00000 0.17365 0.00000 0.00000 + 22 12PZ 0.02825 0.00000 0.00000 0.07589 0.00000 + 23 13PX 0.00000 0.00201 0.00000 0.00000 0.00200 + 24 13PY 0.00000 0.00000 0.00201 0.00000 0.00000 + 25 13PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.10565 + 22 12PZ 0.00000 0.03775 + 23 13PX 0.00000 0.00000 0.00007 + 24 13PY 0.00200 0.00000 0.00000 0.00007 + 25 13PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00004 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00001 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00001 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00013 + 47 18F+1 0.00000 0.00003 + 48 18F-1 0.00000 0.00000 0.00003 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00005 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00004 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00005 + 54 19F+1 0.00000 0.00000 0.00000 0.00001 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00001 + 62 20F-1 0.00000 0.00001 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 1.99901 0.99951 0.99951 0.00000 + 2 2S 0.89489 0.44744 0.44744 0.00000 + 3 3S 1.03517 0.51759 0.51759 0.00000 + 4 4S 0.39332 0.19666 0.19666 0.00000 + 5 5S 1.18294 0.59147 0.59147 0.00000 + 6 6S 0.49176 0.24588 0.24588 0.00000 + 7 7S 0.00284 0.00142 0.00142 0.00000 + 8 8PX 1.94839 0.97420 0.97420 0.00000 + 9 8PY 1.94839 0.97420 0.97420 0.00000 + 10 8PZ 1.92892 0.97425 0.95467 0.01958 + 11 9PX 0.11258 0.05629 0.05629 0.00000 + 12 9PY 0.11258 0.05629 0.05629 0.00000 + 13 9PZ 0.09721 0.05592 0.04128 0.01464 + 14 10PX 0.62209 0.31104 0.31104 0.00000 + 15 10PY 0.62209 0.31104 0.31104 0.00000 + 16 10PZ 0.33221 0.32833 0.00388 0.32445 + 17 11PX 0.96869 0.48434 0.48434 0.00000 + 18 11PY 0.96869 0.48434 0.48434 0.00000 + 19 11PZ 0.50044 0.50028 0.00016 0.50012 + 20 12PX 0.34350 0.17175 0.17175 0.00000 + 21 12PY 0.34350 0.17175 0.17175 0.00000 + 22 12PZ 0.14088 0.14089 0.00000 0.14089 + 23 13PX 0.00464 0.00232 0.00232 0.00000 + 24 13PY 0.00464 0.00232 0.00232 0.00000 + 25 13PZ -0.00007 -0.00007 0.00000 -0.00007 + 26 14D 0 0.00005 0.00002 0.00002 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00001 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00002 0.00001 0.00001 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00022 0.00022 0.00000 0.00022 + 47 18F+1 0.00006 0.00003 0.00003 0.00000 + 48 18F-1 0.00006 0.00003 0.00003 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00011 0.00011 0.00000 0.00011 + 54 19F+1 0.00003 0.00001 0.00001 0.00000 + 55 19F-1 0.00003 0.00001 0.00001 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00008 0.00008 0.00000 0.00008 + 61 20F+1 0.00003 0.00001 0.00001 0.00000 + 62 20F-1 0.00003 0.00001 0.00001 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Cl 17.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Cl 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 1.000000 + Electronic spatial extent (au): = 27.6537 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.1254 YY= -13.1254 ZZ= -10.9444 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7270 YY= -0.7270 ZZ= 1.4540 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.4251 YYYY= -15.4251 ZZZZ= -10.9199 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.1417 XXZZ= -4.3918 YYZZ= -4.3918 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.094344365273D+03 KE= 4.594804935305D+02 + Symmetry AG KE= 3.240812652561D+02 + Symmetry B1G KE=-2.537618720147D-54 + Symmetry B2G KE= 4.097374579216D-37 + Symmetry B3G KE= 4.097374579215D-37 + Symmetry AU KE= 2.371757945392D-36 + Symmetry B1U KE= 4.359494634159D+01 + Symmetry B2U KE= 4.590214096640D+01 + Symmetry B3U KE= 4.590214096640D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -104.889706 137.136938 + 2 (A1G)--O -10.612808 21.797946 + 3 (T1U)--O -8.097426 20.669898 + 4 (T1U)--O -8.073921 20.669898 + 5 (T1U)--O -8.073921 20.601947 + 6 (A1G)--O -1.131755 3.105748 + 7 O -0.569570 2.281172 + 8 O -0.506735 2.281172 + 9 O -0.506735 2.391053 + 10 V 0.090841 0.165819 + 11 V 0.097005 0.181523 + 12 V 0.097005 0.181523 + 13 V 0.099644 0.321889 + 14 V 0.248006 0.358557 + 15 V 0.252879 0.356990 + 16 V 0.252879 0.356990 + 17 V 0.264955 0.354580 + 18 V 0.264955 0.354580 + 19 V 0.446947 1.103018 + 20 V 0.469893 1.166337 + 21 V 0.469893 1.166337 + 22 V 0.621511 1.661414 + 23 V 0.628207 1.347017 + 24 V 0.636038 1.330272 + 25 V 0.636038 1.330272 + 26 V 0.666928 1.329466 + 27 V 0.666928 1.329466 + 28 V 0.793186 0.863750 + 29 V 0.795739 0.863759 + 30 V 0.795739 0.863759 + 31 (A2U)--V 0.803493 0.863527 + 32 V 0.803493 0.863527 + 33 V 0.816280 0.862984 + 34 V 0.816280 0.862984 + 35 V 1.687656 3.024884 + 36 V 1.699891 3.027212 + 37 V 1.699891 3.027212 + 38 V 1.700288 4.450995 + 39 V 1.735599 3.030555 + 40 V 1.735599 3.030555 + 41 V 1.745597 4.464914 + 42 V 1.745597 4.464914 + 43 V 1.821838 1.944153 + 44 V 1.824075 1.944020 + 45 V 1.824075 1.944020 + 46 V 1.830778 1.943353 + 47 V 1.830778 1.943353 + 48 V 1.841909 1.940907 + 49 V 1.841909 1.940907 + 50 V 1.857829 1.940697 + 51 V 1.857829 1.940697 + 52 V 1.994535 2.404480 + 53 V 1.999976 2.405397 + 54 V 1.999976 2.405397 + 55 V 2.016429 2.404493 + 56 (A2U)--V 2.016429 2.404493 + 57 V 2.043532 2.404057 + 58 V 2.043532 2.404057 + 59 V 2.608860 8.601943 + 60 V 4.232768 7.106561 + 61 V 4.244521 7.106523 + 62 V 4.244521 7.106523 + 63 V 4.280599 7.107237 + 64 V 4.280599 7.107237 + 65 V 4.619619 6.186541 + 66 V 4.626288 6.186533 + 67 V 4.626288 6.186533 + 68 V 4.639401 5.408594 + 69 V 4.643283 5.408538 + 70 V 4.643283 5.408538 + 71 V 4.646277 6.186876 + 72 (A2U)--V 4.646277 6.186876 + 73 V 4.654940 5.408365 + 74 V 4.654940 5.408365 + 75 V 4.674410 5.408115 + 76 V 4.674410 5.408115 + 77 V 4.679229 6.187855 + 78 V 4.679229 6.187855 + 79 V 4.701833 5.408325 + 80 V 4.701833 5.408325 + 81 (T1U)--V 6.009223 13.423689 + 82 (T1U)--V 6.057774 13.371757 + 83 (T1U)--V 6.057774 13.371757 + 84 (A1G)--V 22.571600 37.412049 + Total kinetic energy from orbitals= 4.618715461650D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.790398 -2.790398 5.580796 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.7904 -146.043 -52.112 -48.715 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -2.7904 -146.043 -52.112 -48.715 0.0000 1.0000 0.0000 + Bcc 5.5808 292.086 104.223 97.429 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:29:04 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\Cl1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpr + int\\G2\\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4832922\MP2=-459.728 + 8182\MP3=-459.7474773\PUHF=-459.4832922\PMP2-0=-459.7288182\MP4SDQ=-45 + 9.7474302\CCSD=-459.746992\CCSD(T)=-459.7555267\RMSD=2.556e-09\PG=OH [ + O(Cl1)]\\@ + + + In the beginning there was nothing, which exploded. + Job cpu time: 0 days 0 hours 10 minutes 8.1 seconds. + File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:29:04 2019. diff --git a/G09/Small_core/Atoms/avqz/F.g09_zmat b/G09/Small_core/Atoms/avqz/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Small_core/Atoms/avqz/F.inp b/G09/Small_core/Atoms/avqz/F.inp new file mode 100644 index 0000000..9a8af7a --- /dev/null +++ b/G09/Small_core/Atoms/avqz/F.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Small_core/Atoms/avqz/F.out b/G09/Small_core/Atoms/avqz/F.out new file mode 100644 index 0000000..303c698 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/F.out @@ -0,0 +1,4313 @@ + Entering Gaussian System, Link 0=g09 + Input=F.inp + Output=F.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34478.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34479. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:29:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Fri Apr 5 15:29:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 15:29:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 38 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7453000000D+05 0.2873600224D-03 + 0.1117000000D+05 0.2212038553D-02 + 0.2543000000D+04 0.1171492028D-01 + 0.7210000000D+03 0.4706365356D-01 + 0.2359000000D+03 0.1588429298D+00 + 0.8560000000D+02 0.3885366083D+00 + 0.3355000000D+02 0.6570324899D+00 + 0.5915000000D+01 -0.5118788342D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1117000000D+05 -0.1141274556D-04 + 0.7210000000D+03 -0.5115026431D-03 + 0.2359000000D+03 -0.2370727647D-02 + 0.8560000000D+02 -0.2583561698D-01 + 0.3355000000D+02 -0.1101023293D+00 + 0.1393000000D+02 -0.4731854536D+00 + 0.5915000000D+01 -0.4549122484D+00 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1843000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7124000000D+00 0.1000000000D+01 + Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2637000000D+00 0.1000000000D+01 + Atom F1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.8594000000D-01 0.1000000000D+01 + Atom F1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.8039000000D+02 0.3138418892D-01 + 0.1863000000D+02 0.2185767586D+00 + 0.5694000000D+01 0.8332559023D+00 + Atom F1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1953000000D+01 0.1000000000D+01 + Atom F1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.6702000000D+00 0.1000000000D+01 + Atom F1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2166000000D+00 0.1000000000D+01 + Atom F1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.6568000000D-01 0.1000000000D+01 + Atom F1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.5014000000D+01 0.1000000000D+01 + Atom F1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.1725000000D+01 0.1000000000D+01 + Atom F1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.5860000000D+00 0.1000000000D+01 + Atom F1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 + 0.2070000000D+00 0.1000000000D+01 + Atom F1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 + 0.3562000000D+01 0.1000000000D+01 + Atom F1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.1148000000D+01 0.1000000000D+01 + Atom F1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 + 0.4600000000D+00 0.1000000000D+01 + Atom F1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 + 0.2376000000D+01 0.1000000000D+01 + Atom F1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 + 0.9240000000D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 14 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 80 basis functions, 124 primitive gaussians, 105 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:29:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 5.22D-02 NBF= 20 8 8 8 3 11 11 11 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11 + Leave Link 302 at Fri Apr 5 15:29:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:29:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.57D-02 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -99.2713494585625 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (?A) + (A2U) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) + (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) + (T1G) (T1G) (T1G) (A1G) (A2U) (?A) (?A) (?A) (?A) + (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) + (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G) + (T1G) (T1G) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) + (EG) (T2G) (T2G) (T2G) (EG) (A1G) + Leave Link 401 at Fri Apr 5 15:29:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9851027. + IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206 + LenX= 32147206 LenY= 32135740 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3935919139546 + DIIS: error= 1.02D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3935919139546 IErMin= 1 ErrMin= 1.02D-01 + ErrMax= 1.02D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.442 Goal= None Shift= 0.000 + GapD= 0.442 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.03D-03 MaxDP=3.03D-02 OVMax= 9.73D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4000459417777 Delta-E= -0.006454027823 Rises=F Damp=T + DIIS: error= 5.04D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.4000459417777 IErMin= 2 ErrMin= 5.04D-02 + ErrMax= 5.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 1.18D-01 + IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 + Coeff-Com: -0.812D+00 0.181D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.403D+00 0.140D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=9.84D-04 MaxDP=4.85D-02 DE=-6.45D-03 OVMax= 1.36D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4016708366654 Delta-E= -0.001624894888 Rises=F Damp=F + DIIS: error= 2.99D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.4016708366654 IErMin= 3 ErrMin= 2.99D-02 + ErrMax= 2.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-03 BMatP= 3.09D-02 + IDIUse=3 WtCom= 7.01D-01 WtEn= 2.99D-01 + Coeff-Com: -0.462D+00 0.876D+00 0.586D+00 + Coeff-En: 0.000D+00 0.418D+00 0.582D+00 + Coeff: -0.324D+00 0.739D+00 0.585D+00 + Gap= 0.409 Goal= None Shift= 0.000 + RMSDP=8.58D-04 MaxDP=4.43D-02 DE=-1.62D-03 OVMax= 8.78D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089539713785 Delta-E= -0.007283134713 Rises=F Damp=F + DIIS: error= 5.53D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.4089539713785 IErMin= 4 ErrMin= 5.53D-03 + ErrMax= 5.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 6.19D-03 + IDIUse=3 WtCom= 9.45D-01 WtEn= 5.53D-02 + Coeff-Com: -0.222D+00 0.412D+00 0.220D+00 0.589D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.209D+00 0.389D+00 0.208D+00 0.612D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.12D-04 MaxDP=4.62D-03 DE=-7.28D-03 OVMax= 5.78D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4090631987398 Delta-E= -0.000109227361 Rises=F Damp=F + DIIS: error= 5.20D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.4090631987398 IErMin= 5 ErrMin= 5.20D-03 + ErrMax= 5.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 2.44D-04 + IDIUse=3 WtCom= 9.48D-01 WtEn= 5.20D-02 + Coeff-Com: -0.892D-01 0.174D+00-0.123D-01-0.407D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.846D-01 0.165D+00-0.117D-01-0.386D+00 0.132D+01 + Gap= 0.403 Goal= None Shift= 0.000 + RMSDP=6.22D-05 MaxDP=2.47D-03 DE=-1.09D-04 OVMax= 8.18D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4091858916449 Delta-E= -0.000122692905 Rises=F Damp=F + DIIS: error= 2.00D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.4091858916449 IErMin= 6 ErrMin= 2.00D-03 + ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.21D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 + Coeff-Com: 0.702D-02-0.116D-01-0.172D-01-0.929D-01-0.454D+00 0.157D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.688D-02-0.114D-01-0.169D-01-0.911D-01-0.445D+00 0.156D+01 + Gap= 0.403 Goal= None Shift= 0.000 + RMSDP=4.65D-05 MaxDP=1.91D-03 DE=-1.23D-04 OVMax= 6.02D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4092086554104 Delta-E= -0.000022763766 Rises=F Damp=F + DIIS: error= 1.88D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.4092086554104 IErMin= 7 ErrMin= 1.88D-04 + ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 1.85D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 + Coeff-Com: -0.221D-02 0.396D-02 0.635D-02 0.626D-02-0.471D-01 0.138D+00 + Coeff-Com: 0.895D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.221D-02 0.395D-02 0.634D-02 0.624D-02-0.470D-01 0.137D+00 + Coeff: 0.895D+00 + Gap= 0.403 Goal= None Shift= 0.000 + RMSDP=7.12D-06 MaxDP=3.65D-04 DE=-2.28D-05 OVMax= 8.42D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4092089421065 Delta-E= -0.000000286696 Rises=F Damp=F + DIIS: error= 5.74D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -99.4092089421065 IErMin= 8 ErrMin= 5.74D-05 + ErrMax= 5.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 2.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.324D-03-0.658D-03-0.187D-03 0.222D-02 0.137D-01-0.564D-01 + Coeff-Com: 0.158D+00 0.883D+00 + Coeff: 0.324D-03-0.658D-03-0.187D-03 0.222D-02 0.137D-01-0.564D-01 + Coeff: 0.158D+00 0.883D+00 + Gap= 0.403 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=9.02D-05 DE=-2.87D-07 OVMax= 2.16D-04 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4092089700968 Delta-E= -0.000000027990 Rises=F Damp=F + DIIS: error= 6.98D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -99.4092089700968 IErMin= 9 ErrMin= 6.98D-06 + ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 2.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-05 0.108D-04-0.256D-04-0.290D-04-0.207D-02 0.733D-02 + Coeff-Com: -0.594D-01-0.103D+00 0.116D+01 + Coeff: -0.247D-05 0.108D-04-0.256D-04-0.290D-04-0.207D-02 0.733D-02 + Coeff: -0.594D-01-0.103D+00 0.116D+01 + Gap= 0.403 Goal= None Shift= 0.000 + RMSDP=1.90D-07 MaxDP=9.01D-06 DE=-2.80D-08 OVMax= 2.28D-05 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4092089704966 Delta-E= -0.000000000400 Rises=F Damp=F + DIIS: error= 6.04D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -99.4092089704966 IErMin=10 ErrMin= 6.04D-08 + ErrMax= 6.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-14 BMatP= 3.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.851D-06 0.162D-05-0.574D-05-0.203D-04 0.123D-03-0.415D-03 + Coeff-Com: 0.279D-02 0.705D-02-0.806D-01 0.107D+01 + Coeff: -0.851D-06 0.162D-05-0.574D-05-0.203D-04 0.123D-03-0.415D-03 + Coeff: 0.279D-02 0.705D-02-0.806D-01 0.107D+01 + Gap= 0.403 Goal= None Shift= 0.000 + RMSDP=1.52D-09 MaxDP=5.31D-08 DE=-4.00D-10 OVMax= 9.14D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.4092089705 A.U. after 10 cycles + NFock= 10 Conv=0.15D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.940364337986D+01 PE=-2.386480659789D+02 EE= 3.983521362856D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 15:29:10 2019, MaxMem= 33554432 cpu: 2.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 80 + NBasis= 80 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 80 NOA= 5 NOB= 4 NVA= 75 NVB= 76 + Singles contribution to E2= -0.3613387864D-02 + Leave Link 801 at Fri Apr 5 15:29:12 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33138443 + LASXX= 154744 LTotXX= 154744 LenRXX= 154744 + LTotAB= 163224 MaxLAS= 2226000 LenRXY= 2226000 + NonZer= 2394000 LenScr= 4128768 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 6509512 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33138443 + LASXX= 124990 LTotXX= 124990 LenRXX= 1780800 + LTotAB= 115480 MaxLAS= 1780800 LenRXY= 115480 + NonZer= 1915200 LenScr= 3276800 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 5173080 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5656585282D-02 E2= -0.3883581031D-01 + alpha-beta T2 = 0.2603066499D-01 E2= -0.1982628000D+00 + beta-beta T2 = 0.2855015708D-02 E2= -0.1937224397D-01 + ANorm= 0.1017588377D+01 + E2 = -0.2600842422D+00 EUMP2 = -0.99669293212648D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99409208970D+02 E(PMP2)= -0.99669293213D+02 + Leave Link 804 at Fri Apr 5 15:29:23 2019, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9776265. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.12354610D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5664888D-02 conv= 1.00D-05. + RLE energy= -0.2572061800 + E3= -0.94554187D-02 EROMP3= -0.99678748631D+02 + E4(SDQ)= -0.28096785D-03 ROMP4(SDQ)= -0.99679029599D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.25717302 E(Corr)= -99.666381993 + NORM(A)= 0.10169965D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.9318668D-02 conv= 1.00D-05. + RLE energy= -0.2595545197 + DE(Corr)= -0.26649564 E(CORR)= -99.675704609 Delta=-9.32D-03 + NORM(A)= 0.10173621D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.1588828D-02 conv= 1.00D-05. + RLE energy= -0.2624051632 + DE(Corr)= -0.26717575 E(CORR)= -99.676384718 Delta=-6.80D-04 + NORM(A)= 0.10180011D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.4967858D-02 conv= 1.00D-05. + RLE energy= -0.2755537146 + DE(Corr)= -0.26782670 E(CORR)= -99.677035666 Delta=-6.51D-04 + NORM(A)= 0.10218887D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.0350201D-02 conv= 1.00D-05. + RLE energy= -0.2695730294 + DE(Corr)= -0.27143357 E(CORR)= -99.680642544 Delta=-3.61D-03 + NORM(A)= 0.10199881D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.2381961D-03 conv= 1.00D-05. + RLE energy= -0.2699278353 + DE(Corr)= -0.26982290 E(CORR)= -99.679031870 Delta= 1.61D-03 + NORM(A)= 0.10201109D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.9944139D-04 conv= 1.00D-05. + RLE energy= -0.2699255633 + DE(Corr)= -0.26992624 E(CORR)= -99.679135207 Delta=-1.03D-04 + NORM(A)= 0.10201105D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.7880829D-04 conv= 1.00D-05. + RLE energy= -0.2699263485 + DE(Corr)= -0.26992698 E(CORR)= -99.679135951 Delta=-7.44D-07 + NORM(A)= 0.10201087D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.6945468D-05 conv= 1.00D-05. + RLE energy= -0.2699263677 + DE(Corr)= -0.26992608 E(CORR)= -99.679135047 Delta= 9.03D-07 + NORM(A)= 0.10201087D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.6136871D-05 conv= 1.00D-05. + RLE energy= -0.2699263745 + DE(Corr)= -0.26992630 E(CORR)= -99.679135271 Delta=-2.24D-07 + NORM(A)= 0.10201088D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.9111013D-06 conv= 1.00D-05. + RLE energy= -0.2699263526 + DE(Corr)= -0.26992633 E(CORR)= -99.679135299 Delta=-2.76D-08 + NORM(A)= 0.10201088D+01 + CI/CC converged in 11 iterations to DelEn=-2.76D-08 Conv= 1.00D-07 ErrA1= 4.91D-06 Conv= 1.00D-05 + Largest amplitude= 2.88D-02 + Time for triples= 440.27 seconds. + T4(CCSD)= -0.52784711D-02 + T5(CCSD)= 0.11264616D-03 + CCSD(T)= -0.99684301124D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:21:45 2019, MaxMem= 33554432 cpu: 449.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) + (?A) (?A) (?A) (?B) (?A) (?A) (?A) (A2U) (?A) + (?A) (?A) (?B) (?C) (?C) (?C) (?B) (?D) (?D) (?D) + (?B) (?C) (?C) (?C) (?B) (?C) (?C) (?C) (?B) (A1G) + (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (EG) (T2G) + (T2G) (EG) (T2G) (?E) (?E) (?E) (T2G) (?F) (?F) + (?F) (T2G) (?F) (?F) (T2G) (?F) (?E) (?E) (?E) + (A2U) (?E) (?E) (?E) (EG) (T2G) (T2G) (EG) (T2G) + (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.40625 -1.66386 -0.83446 -0.72901 -0.72901 + Alpha virt. eigenvalues -- 0.16053 0.16841 0.16841 0.16956 0.61825 + Alpha virt. eigenvalues -- 0.62262 0.62262 0.63467 0.63467 0.82530 + Alpha virt. eigenvalues -- 0.86167 0.86167 1.10764 1.84018 1.84350 + Alpha virt. eigenvalues -- 1.84350 1.85349 1.85349 1.87004 1.87004 + Alpha virt. eigenvalues -- 1.95676 1.97131 1.97131 2.01030 2.01030 + Alpha virt. eigenvalues -- 3.29152 3.36787 3.36787 4.65497 4.65819 + Alpha virt. eigenvalues -- 4.65819 4.66785 4.66785 4.68395 4.68395 + Alpha virt. eigenvalues -- 4.70649 4.70649 4.96015 5.39912 5.40710 + Alpha virt. eigenvalues -- 5.40710 5.43117 5.43117 5.47098 5.47098 + Alpha virt. eigenvalues -- 5.60040 5.62368 5.62368 5.69071 5.69071 + Alpha virt. eigenvalues -- 12.85253 12.93641 12.93641 13.52927 13.53542 + Alpha virt. eigenvalues -- 13.53542 13.55388 13.55388 13.58460 13.58460 + Alpha virt. eigenvalues -- 13.62752 13.62752 15.67899 15.69093 15.69093 + Alpha virt. eigenvalues -- 15.72680 15.72680 15.78642 15.78642 16.55729 + Alpha virt. eigenvalues -- 16.58207 16.58207 16.65584 16.65584 52.97400 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -26.40625 -1.66386 -0.83446 -0.72901 -0.72901 + 1 1 F 1S -0.32935 -0.07598 0.00000 0.00000 0.00000 + 2 2S 0.83453 0.32912 0.00000 0.00000 0.00000 + 3 3S -0.01720 0.29812 0.00000 0.00000 0.00000 + 4 4S 0.00252 0.58755 0.00000 0.00000 0.00000 + 5 5S -0.00121 0.26688 0.00000 0.00000 0.00000 + 6 6S 0.00027 0.00314 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.20129 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.20129 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.20630 + 10 8PX 0.00000 0.00000 0.35789 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.35789 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.37347 + 13 9PX 0.00000 0.00000 0.44215 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.44215 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.45221 + 16 10PX 0.00000 0.00000 0.24375 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.24375 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.20852 + 19 11PX 0.00000 0.00000 0.01167 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.01167 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00210 + 22 12D 0 -0.00008 -0.00074 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00036 0.00013 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00002 -0.00237 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00003 -0.00175 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00316 + 43 16F+1 0.00000 0.00000 0.00117 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00117 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00598 + 50 17F+1 0.00000 0.00000 0.00229 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00229 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00337 + 57 18F+1 0.00000 0.00000 0.00158 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00158 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.16053 0.16841 0.16841 0.16956 0.61825 + 1 1 F 1S 0.00000 0.00000 0.00000 0.01597 0.00018 + 2 2S 0.00000 0.00000 0.00000 -0.08354 0.00024 + 3 3S 0.00000 0.00000 0.00000 -0.15518 0.00656 + 4 4S 0.00000 0.00000 0.00000 0.13589 -0.03171 + 5 5S 0.00000 0.00000 0.00000 -1.05681 0.05891 + 6 6S 0.00000 0.00000 0.00000 1.60750 -0.04033 + 7 7PX 0.00000 0.00000 -0.03600 0.00000 0.00000 + 8 7PY 0.00000 -0.03600 0.00000 0.00000 0.00000 + 9 7PZ -0.03073 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 -0.09229 0.00000 0.00000 + 11 8PY 0.00000 -0.09229 0.00000 0.00000 0.00000 + 12 8PZ -0.08280 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -0.00379 0.00000 0.00000 + 14 9PY 0.00000 -0.00379 0.00000 0.00000 0.00000 + 15 9PZ 0.00312 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -0.40491 0.00000 0.00000 + 17 10PY 0.00000 -0.40491 0.00000 0.00000 0.00000 + 18 10PZ -0.39286 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 1.20785 0.00000 0.00000 + 20 11PY 0.00000 1.20785 0.00000 0.00000 0.00000 + 21 11PZ 1.20537 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.00029 -0.00783 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.00052 0.07144 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.00357 -0.19509 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.01688 1.10387 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00025 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00024 0.00000 0.00000 + 44 16F-1 0.00000 -0.00024 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00121 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00103 0.00000 0.00000 + 51 17F-1 0.00000 -0.00103 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00192 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00155 0.00000 0.00000 + 58 18F-1 0.00000 0.00155 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.00001 -0.00028 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00003 0.00288 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V V (T2G)--V V + Eigenvalues -- 0.62262 0.62262 0.63467 0.63467 0.82530 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.13346 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.10435 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.79395 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 1.73373 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.74825 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.00787 0.00000 0.00000 0.00000 + 24 12D-1 -0.00787 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.00795 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 -0.00795 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.07180 0.00000 0.00000 0.00000 + 29 13D-1 0.07180 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.07275 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.07275 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 -0.19652 0.00000 0.00000 0.00000 + 34 14D-1 -0.19652 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -0.19961 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 -0.19961 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 1.10480 0.00000 0.00000 0.00000 + 39 15D-1 1.10480 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 1.10636 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 1.10636 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00081 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.00427 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.01347 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 -0.00026 0.00000 0.00000 0.00000 + 65 19G-1 -0.00026 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.00018 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 -0.00018 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00262 0.00000 0.00000 0.00000 + 74 20G-1 0.00262 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00184 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00184 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.86167 0.86167 1.10764 1.84018 1.84350 + 1 1 F 1S 0.00000 0.00000 0.04878 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.16428 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.19856 0.00000 0.00000 + 4 4S 0.00000 0.00000 -2.36120 0.00000 0.00000 + 5 5S 0.00000 0.00000 3.25201 0.00000 0.00000 + 6 6S 0.00000 0.00000 -1.27974 0.00000 0.00000 + 7 7PX 0.00000 -0.14166 0.00000 0.00000 0.00046 + 8 7PY -0.14166 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 + 10 8PX 0.00000 -0.11457 0.00000 0.00000 -0.00399 + 11 8PY -0.11457 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.00617 0.00000 + 13 9PX 0.00000 -0.80754 0.00000 0.00000 0.01254 + 14 9PY -0.80754 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.01337 0.00000 + 16 10PX 0.00000 1.72535 0.00000 0.00000 -0.01974 + 17 10PY 1.72535 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.02423 0.00000 + 19 11PX 0.00000 -0.74461 0.00000 0.00000 0.00674 + 20 11PY -0.74461 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00804 0.00000 + 22 12D 0 0.00000 0.00000 0.00045 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.00870 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.02110 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.02333 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.03900 0.00000 + 43 16F+1 0.00000 -0.00068 0.00000 0.00000 0.03906 + 44 16F-1 -0.00068 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.22873 0.00000 + 50 17F+1 0.00000 -0.00356 0.00000 0.00000 -0.22909 + 51 17F-1 -0.00356 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 1.12722 0.00000 + 57 18F+1 0.00000 0.01127 0.00000 0.00000 1.12744 + 58 18F-1 0.01127 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V (A2U)--V V V V + Eigenvalues -- 1.84350 1.85349 1.85349 1.87004 1.87004 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00046 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY -0.00399 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.01254 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY -0.01974 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00674 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.03906 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.03922 0.00000 0.00000 + 46 16F-2 0.00000 0.03922 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.03947 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.03947 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 -0.22909 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -0.23018 0.00000 0.00000 + 53 17F-2 0.00000 -0.23018 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -0.23188 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.23188 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 1.12744 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 1.12804 0.00000 0.00000 + 60 18F-2 0.00000 1.12804 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 1.12889 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 1.12889 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.95676 1.97131 1.97131 2.01030 2.01030 + 1 1 F 1S -0.00021 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.00139 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.01714 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.04483 0.00000 0.00000 0.00000 0.00000 + 5 5S -0.04389 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.01797 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.05591 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.05615 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.05615 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.05680 + 26 12D-2 0.00000 0.00000 0.00000 0.05680 0.00000 + 27 13D 0 -0.09539 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 -0.09608 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 -0.09608 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.09742 + 31 13D-2 0.00000 0.00000 0.00000 -0.09742 0.00000 + 32 14D 0 1.34988 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 1.35035 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 1.35035 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 1.35101 + 36 14D-2 0.00000 0.00000 0.00000 1.35101 0.00000 + 37 15D 0 -0.73344 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 -0.73287 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 -0.73287 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.73119 + 41 15D-2 0.00000 0.00000 0.00000 -0.73119 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00053 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00048 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00048 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00033 + 67 19G-2 0.00000 0.00000 0.00000 0.00033 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00948 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00866 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00866 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00613 + 76 20G-2 0.00000 0.00000 0.00000 0.00613 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 3.29152 3.36787 3.36787 4.65497 4.65819 + 1 1 F 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00016 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00074 0.00000 + 4 4S 0.00000 0.00000 0.00000 -0.00098 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00053 0.00000 + 6 6S 0.00000 0.00000 0.00000 -0.00016 0.00000 + 7 7PX 0.00000 -0.21442 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.21442 0.00000 0.00000 + 9 7PZ -0.21147 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 -1.19361 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -1.19361 0.00000 0.00000 + 12 8PZ -1.19343 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 1.93618 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 1.93618 0.00000 0.00000 + 15 9PZ 1.93993 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 -1.07599 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -1.07599 0.00000 0.00000 + 18 10PZ -1.07409 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.33080 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.33080 0.00000 0.00000 + 21 11PZ 0.33170 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.00083 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00076 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.00372 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00337 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.00884 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00810 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00274 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00252 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00412 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 -0.00338 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.00338 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.01539 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.01286 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.01286 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.01136 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 -0.00950 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 -0.00950 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.16164 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.16171 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 1.08029 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 1.08033 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 4.65819 4.66785 4.66785 4.68395 4.68395 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 -0.00076 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.00054 0.00000 0.00000 + 26 12D-2 0.00000 -0.00054 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 -0.00337 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.00233 0.00000 0.00000 + 31 13D-2 0.00000 -0.00233 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 -0.00810 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -0.00577 0.00000 0.00000 + 36 14D-2 0.00000 -0.00577 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00252 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00180 0.00000 0.00000 + 41 15D-2 0.00000 0.00180 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.16171 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.16192 0.00000 0.00000 + 67 19G-2 0.00000 -0.16192 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 -0.16228 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.16228 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 1.08033 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 1.08044 0.00000 0.00000 + 76 20G-2 0.00000 1.08044 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 1.08062 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 1.08062 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V (A1G)--V V V + Eigenvalues -- 4.70649 4.70649 4.96015 5.39912 5.40710 + 1 1 F 1S 0.00000 0.00000 0.07824 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.68141 0.00000 0.00000 + 3 3S 0.00000 0.00000 -3.14812 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.11369 0.00000 0.00000 + 5 5S 0.00000 0.00000 -2.28356 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.62100 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 -0.00039 + 9 7PZ 0.00000 0.00000 0.00000 -0.00134 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00979 + 12 8PZ 0.00000 0.00000 0.00000 0.01024 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01888 + 15 9PZ 0.00000 0.00000 0.00000 -0.02435 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.01075 + 18 10PZ 0.00000 0.00000 0.00000 0.01219 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00307 + 21 11PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 + 22 12D 0 0.00000 0.00000 -0.00515 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00292 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.00736 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00408 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.09002 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.09012 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 1.33724 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 1.33729 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 -0.67906 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.67881 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.00005 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 -0.16280 0.00000 0.00000 0.00000 + 71 19G-4 -0.16280 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00021 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 1.08085 0.00000 0.00000 0.00000 + 80 20G-4 1.08085 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V (A2U)--V V V + Eigenvalues -- 5.40710 5.43117 5.43117 5.47098 5.47098 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX -0.00039 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00979 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX -0.01888 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.01075 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX -0.00307 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 -0.09012 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 -0.09043 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 -0.09043 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.09090 + 48 16F-3 0.00000 0.00000 0.00000 -0.09090 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 1.33729 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 1.33738 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 1.33738 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 1.33742 + 55 17F-3 0.00000 0.00000 0.00000 1.33742 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 -0.67881 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 -0.67809 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 -0.67809 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.67685 + 62 18F-3 0.00000 0.00000 0.00000 -0.67685 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + (EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V + Eigenvalues -- 5.60040 5.62368 5.62368 5.69071 5.69071 + 1 1 F 1S 0.00080 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.00144 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.00232 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.00741 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.01308 0.00000 0.00000 0.00000 0.00000 + 6 6S -0.00384 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.04682 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.04674 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 -0.04674 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.04649 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.04649 + 27 13D 0 1.38308 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 1.38301 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 1.38301 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 1.38274 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 1.38274 + 32 14D 0 -1.08542 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 -1.08490 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -1.08490 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -1.08377 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.08377 + 37 15D 0 0.38962 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.38918 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.38918 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.38800 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.38800 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00657 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00600 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00600 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00424 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00424 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00064 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00057 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00057 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00037 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00037 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + V V V (T2G)--V V + Eigenvalues -- 12.85253 12.93641 12.93641 13.52927 13.53542 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00001 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00003 0.00000 + 4 4S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -1.41497 0.00000 0.00000 + 8 7PY 0.00000 -1.41497 0.00000 0.00000 0.00000 + 9 7PZ -1.41560 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 1.80031 0.00000 0.00000 + 11 8PY 0.00000 1.80031 0.00000 0.00000 0.00000 + 12 8PZ 1.79830 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -1.13124 0.00000 0.00000 + 14 9PY 0.00000 -1.13124 0.00000 0.00000 0.00000 + 15 9PZ -1.13032 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.48177 0.00000 0.00000 + 17 10PY 0.00000 0.48177 0.00000 0.00000 0.00000 + 18 10PZ 0.48218 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -0.14591 0.00000 0.00000 + 20 11PY 0.00000 -0.14591 0.00000 0.00000 0.00000 + 21 11PZ -0.14607 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.00345 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00314 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.00509 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00465 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00271 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00248 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 -0.00070 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.00064 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00971 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00808 0.00000 0.00000 + 44 16F-1 0.00000 0.00808 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00748 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00619 0.00000 0.00000 + 51 17F-1 0.00000 -0.00619 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00343 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00283 0.00000 0.00000 + 58 18F-1 0.00000 0.00283 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 1.18962 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 1.18961 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.52369 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.52363 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + V V (T2G)--V V V + Eigenvalues -- 13.53542 13.55388 13.55388 13.58460 13.58460 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 -0.00314 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.00221 0.00000 0.00000 + 26 12D-2 0.00000 -0.00221 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 -0.00465 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.00329 0.00000 0.00000 + 31 13D-2 0.00000 -0.00329 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00248 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00176 0.00000 0.00000 + 36 14D-2 0.00000 0.00176 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 -0.00064 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -0.00046 0.00000 0.00000 + 41 15D-2 0.00000 -0.00046 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 1.18961 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 1.18959 0.00000 0.00000 + 67 19G-2 0.00000 1.18959 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 1.18955 + 69 19G-3 0.00000 0.00000 0.00000 1.18955 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 -0.52363 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.52343 0.00000 0.00000 + 76 20G-2 0.00000 -0.52343 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.52309 + 78 20G-3 0.00000 0.00000 0.00000 -0.52309 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + (T2G)--V V V V V + Eigenvalues -- 13.62752 13.62752 15.67899 15.69093 15.69093 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00858 + 8 7PY 0.00000 0.00000 0.00000 0.00858 0.00000 + 9 7PZ 0.00000 0.00000 0.00998 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.01501 + 11 8PY 0.00000 0.00000 0.00000 -0.01501 0.00000 + 12 8PZ 0.00000 0.00000 -0.01872 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.01032 + 14 9PY 0.00000 0.00000 0.00000 0.01032 0.00000 + 15 9PZ 0.00000 0.00000 0.01180 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00415 + 17 10PY 0.00000 0.00000 0.00000 -0.00415 0.00000 + 18 10PZ 0.00000 0.00000 -0.00534 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00126 + 20 11PY 0.00000 0.00000 0.00000 0.00126 0.00000 + 21 11PZ 0.00000 0.00000 0.00152 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 1.20274 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 1.20275 + 44 16F-1 0.00000 0.00000 0.00000 1.20275 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.74498 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.74486 + 51 17F-1 0.00000 0.00000 0.00000 -0.74486 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.29493 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.29485 + 58 18F-1 0.00000 0.00000 0.00000 0.29485 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 1.18948 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 1.18948 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 -0.52262 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 -0.52262 0.00000 0.00000 0.00000 + 71 72 73 74 75 + (A2U)--V V V V (EG)--V + Eigenvalues -- 15.72680 15.72680 15.78642 15.78642 16.55729 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00015 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00243 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.01132 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.01449 + 5 5S 0.00000 0.00000 0.00000 0.00000 -0.00724 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00203 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 1.36787 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.15141 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.54873 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.18525 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 1.20276 0.00000 0.00000 0.00000 + 46 16F-2 1.20276 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 1.20271 0.00000 + 48 16F-3 0.00000 0.00000 1.20271 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 -0.74452 0.00000 0.00000 0.00000 + 53 17F-2 -0.74452 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -0.74392 0.00000 + 55 17F-3 0.00000 0.00000 -0.74392 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.29460 0.00000 0.00000 0.00000 + 60 18F-2 0.29460 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.29418 0.00000 + 62 18F-3 0.00000 0.00000 0.29418 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00310 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.00101 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + (T2G)--V (T2G)--V (EG)--V (T2G)--V (A1G)--V + Eigenvalues -- 16.58207 16.58207 16.65584 16.65584 52.97400 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 1.22887 + 2 2S 0.00000 0.00000 0.00000 0.00000 1.49488 + 3 3S 0.00000 0.00000 0.00000 0.00000 2.13277 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.71345 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.82404 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.22589 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00012 + 23 12D+1 1.36787 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 1.36787 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 1.36786 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 1.36786 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.00052 + 28 13D+1 -1.15146 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -1.15146 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -1.15162 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 -1.15162 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00043 + 33 14D+1 0.54858 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.54858 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.54813 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.54813 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.00017 + 38 15D+1 -0.18517 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 -0.18517 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -0.18493 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 -0.18493 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00282 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00282 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00198 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00198 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 -0.00092 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 -0.00092 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.00065 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 -0.00065 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 0.11425 + 2 2S -0.29986 0.80476 + 3 3S -0.01699 0.08376 0.08917 + 4 4S -0.04547 0.19548 0.17512 0.34522 + 5 5S -0.01988 0.08682 0.07958 0.15680 0.07122 + 6 6S -0.00033 0.00126 0.00093 0.00185 0.00084 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00008 -0.00031 -0.00022 -0.00044 -0.00020 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00013 0.00035 0.00003 0.00008 0.00004 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00019 -0.00080 -0.00071 -0.00139 -0.00063 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00012 -0.00055 -0.00052 -0.00103 -0.00047 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.04052 + 8 7PY 0.00000 0.00000 0.04052 + 9 7PZ 0.00000 0.00000 0.00000 0.04256 + 10 8PX 0.00000 0.07204 0.00000 0.00000 0.12808 + 11 8PY 0.00000 0.00000 0.07204 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.07705 0.00000 + 13 9PX 0.00000 0.08900 0.00000 0.00000 0.15824 + 14 9PY 0.00000 0.00000 0.08900 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.09329 0.00000 + 16 10PX 0.00000 0.04906 0.00000 0.00000 0.08723 + 17 10PY 0.00000 0.00000 0.04906 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.04302 0.00000 + 19 11PX 0.00000 0.00235 0.00000 0.00000 0.00418 + 20 11PY 0.00000 0.00000 0.00235 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00043 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00065 0.00000 + 43 16F+1 0.00000 0.00023 0.00000 0.00000 0.00042 + 44 16F-1 0.00000 0.00000 0.00023 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00123 0.00000 + 50 17F+1 0.00000 0.00046 0.00000 0.00000 0.00082 + 51 17F-1 0.00000 0.00000 0.00046 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00069 0.00000 + 57 18F+1 0.00000 0.00032 0.00000 0.00000 0.00057 + 58 18F-1 0.00000 0.00000 0.00032 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.12808 + 12 8PZ 0.00000 0.13948 + 13 9PX 0.00000 0.00000 0.19550 + 14 9PY 0.15824 0.00000 0.00000 0.19550 + 15 9PZ 0.00000 0.16889 0.00000 0.00000 0.20450 + 16 10PX 0.00000 0.00000 0.10777 0.00000 0.00000 + 17 10PY 0.08723 0.00000 0.00000 0.10777 0.00000 + 18 10PZ 0.00000 0.07788 0.00000 0.00000 0.09430 + 19 11PX 0.00000 0.00000 0.00516 0.00000 0.00000 + 20 11PY 0.00418 0.00000 0.00000 0.00516 0.00000 + 21 11PZ 0.00000 0.00079 0.00000 0.00000 0.00095 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00118 0.00000 0.00000 0.00143 + 43 16F+1 0.00000 0.00000 0.00052 0.00000 0.00000 + 44 16F-1 0.00042 0.00000 0.00000 0.00052 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00223 0.00000 0.00000 0.00270 + 50 17F+1 0.00000 0.00000 0.00101 0.00000 0.00000 + 51 17F-1 0.00082 0.00000 0.00000 0.00101 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00126 0.00000 0.00000 0.00152 + 57 18F+1 0.00000 0.00000 0.00070 0.00000 0.00000 + 58 18F-1 0.00057 0.00000 0.00000 0.00070 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.05941 + 17 10PY 0.00000 0.05941 + 18 10PZ 0.00000 0.00000 0.04348 + 19 11PX 0.00284 0.00000 0.00000 0.00014 + 20 11PY 0.00000 0.00284 0.00000 0.00000 0.00014 + 21 11PZ 0.00000 0.00000 0.00044 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00066 0.00000 0.00000 + 43 16F+1 0.00028 0.00000 0.00000 0.00001 0.00000 + 44 16F-1 0.00000 0.00028 0.00000 0.00000 0.00001 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00125 0.00000 0.00000 + 50 17F+1 0.00056 0.00000 0.00000 0.00003 0.00000 + 51 17F-1 0.00000 0.00056 0.00000 0.00000 0.00003 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00070 0.00000 0.00000 + 57 18F+1 0.00039 0.00000 0.00000 0.00002 0.00000 + 58 18F-1 0.00000 0.00039 0.00000 0.00000 0.00002 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00001 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00001 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00004 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00001 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00001 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 0.11425 + 2 2S -0.29986 0.80476 + 3 3S -0.01699 0.08376 0.08917 + 4 4S -0.04547 0.19548 0.17512 0.34522 + 5 5S -0.01988 0.08682 0.07958 0.15680 0.07122 + 6 6S -0.00033 0.00126 0.00093 0.00185 0.00084 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00008 -0.00031 -0.00022 -0.00044 -0.00020 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00013 0.00035 0.00003 0.00008 0.00004 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00019 -0.00080 -0.00071 -0.00139 -0.00063 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00012 -0.00055 -0.00052 -0.00103 -0.00047 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.04052 + 8 7PY 0.00000 0.00000 0.04052 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.07204 0.00000 0.00000 0.12808 + 11 8PY 0.00000 0.00000 0.07204 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.08900 0.00000 0.00000 0.15824 + 14 9PY 0.00000 0.00000 0.08900 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.04906 0.00000 0.00000 0.08723 + 17 10PY 0.00000 0.00000 0.04906 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00235 0.00000 0.00000 0.00418 + 20 11PY 0.00000 0.00000 0.00235 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00023 0.00000 0.00000 0.00042 + 44 16F-1 0.00000 0.00000 0.00023 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00046 0.00000 0.00000 0.00082 + 51 17F-1 0.00000 0.00000 0.00046 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00032 0.00000 0.00000 0.00057 + 58 18F-1 0.00000 0.00000 0.00032 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.12808 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.19550 + 14 9PY 0.15824 0.00000 0.00000 0.19550 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.10777 0.00000 0.00000 + 17 10PY 0.08723 0.00000 0.00000 0.10777 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00516 0.00000 0.00000 + 20 11PY 0.00418 0.00000 0.00000 0.00516 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00052 0.00000 0.00000 + 44 16F-1 0.00042 0.00000 0.00000 0.00052 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00101 0.00000 0.00000 + 51 17F-1 0.00082 0.00000 0.00000 0.00101 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00070 0.00000 0.00000 + 58 18F-1 0.00057 0.00000 0.00000 0.00070 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.05941 + 17 10PY 0.00000 0.05941 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00284 0.00000 0.00000 0.00014 + 20 11PY 0.00000 0.00284 0.00000 0.00000 0.00014 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00028 0.00000 0.00000 0.00001 0.00000 + 44 16F-1 0.00000 0.00028 0.00000 0.00000 0.00001 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00056 0.00000 0.00000 0.00003 0.00000 + 51 17F-1 0.00000 0.00056 0.00000 0.00000 0.00003 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00039 0.00000 0.00000 0.00002 0.00000 + 58 18F-1 0.00000 0.00039 0.00000 0.00000 0.00002 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00001 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00001 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 0.22849 + 2 2S 0.19543 1.60952 + 3 3S 0.00456 -0.10683 0.17835 + 4 4S 0.01027 -0.14630 0.29744 0.69044 + 5 5S 0.00261 -0.03342 0.08570 0.26245 0.14245 + 6 6S 0.00002 -0.00022 0.00049 0.00180 0.00134 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.08104 + 8 7PY 0.00000 0.00000 0.08104 + 9 7PZ 0.00000 0.00000 0.00000 0.04256 + 10 8PX 0.00000 0.09380 0.00000 0.00000 0.25617 + 11 8PY 0.00000 0.00000 0.09380 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.05016 0.00000 + 13 9PX 0.00000 0.04703 0.00000 0.00000 0.22489 + 14 9PY 0.00000 0.00000 0.04703 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.02465 0.00000 + 16 10PX 0.00000 0.00754 0.00000 0.00000 0.04856 + 17 10PY 0.00000 0.00000 0.00754 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00330 0.00000 + 19 11PX 0.00000 0.00009 0.00000 0.00000 0.00063 + 20 11PY 0.00000 0.00000 0.00009 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.25617 + 12 8PZ 0.00000 0.13948 + 13 9PX 0.00000 0.00000 0.39099 + 14 9PY 0.22489 0.00000 0.00000 0.39099 + 15 9PZ 0.00000 0.12002 0.00000 0.00000 0.20450 + 16 10PX 0.00000 0.00000 0.14753 0.00000 0.00000 + 17 10PY 0.04856 0.00000 0.00000 0.14753 0.00000 + 18 10PZ 0.00000 0.02168 0.00000 0.00000 0.06454 + 19 11PX 0.00000 0.00000 0.00253 0.00000 0.00000 + 20 11PY 0.00063 0.00000 0.00000 0.00253 0.00000 + 21 11PZ 0.00000 0.00006 0.00000 0.00000 0.00023 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.11883 + 17 10PY 0.00000 0.11883 + 18 10PZ 0.00000 0.00000 0.04348 + 19 11PX 0.00373 0.00000 0.00000 0.00027 + 20 11PY 0.00000 0.00373 0.00000 0.00000 0.00027 + 21 11PZ 0.00000 0.00000 0.00029 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00001 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00001 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00001 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00004 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00001 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00001 + 57 18F+1 0.00000 0.00001 + 58 18F-1 0.00000 0.00000 0.00001 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 0.44138 0.22069 0.22069 0.00000 + 2 2S 1.51818 0.75909 0.75909 0.00000 + 3 3S 0.45971 0.22986 0.22986 0.00000 + 4 4S 1.11610 0.55805 0.55805 0.00000 + 5 5S 0.46113 0.23056 0.23056 0.00000 + 6 6S 0.00346 0.00173 0.00173 0.00000 + 7 7PX 0.22950 0.11475 0.11475 0.00000 + 8 7PY 0.22950 0.11475 0.11475 0.00000 + 9 7PZ 0.12068 0.12068 0.00000 0.12068 + 10 8PX 0.62405 0.31202 0.31202 0.00000 + 11 8PY 0.62405 0.31202 0.31202 0.00000 + 12 8PZ 0.33139 0.33139 0.00000 0.33139 + 13 9PX 0.81298 0.40649 0.40649 0.00000 + 14 9PY 0.81298 0.40649 0.40649 0.00000 + 15 9PZ 0.41394 0.41394 0.00000 0.41394 + 16 10PX 0.32619 0.16310 0.16310 0.00000 + 17 10PY 0.32619 0.16310 0.16310 0.00000 + 18 10PZ 0.13329 0.13329 0.00000 0.13329 + 19 11PX 0.00725 0.00363 0.00363 0.00000 + 20 11PY 0.00725 0.00363 0.00363 0.00000 + 21 11PZ 0.00059 0.00059 0.00000 0.00059 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00002 0.00001 0.00001 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00001 0.00001 0.00001 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00002 0.00002 0.00000 0.00002 + 43 16F+1 0.00001 0.00000 0.00000 0.00000 + 44 16F-1 0.00001 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00006 0.00006 0.00000 0.00006 + 50 17F+1 0.00002 0.00001 0.00001 0.00000 + 51 17F-1 0.00002 0.00001 0.00001 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00003 0.00003 0.00000 0.00003 + 57 18F+1 0.00001 0.00001 0.00001 0.00000 + 58 18F-1 0.00001 0.00001 0.00001 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 10.2585 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8989 YY= -4.8989 ZZ= -4.0004 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2995 YY= -0.2995 ZZ= 0.5990 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.0629 YYYY= -3.0629 ZZZZ= -2.0912 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.0210 XXZZ= -0.8594 YYZZ= -0.8594 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386480669390D+02 KE= 9.940364337986D+01 + Symmetry AG KE= 8.270806755314D+01 + Symmetry B1G KE= 3.897632403174D-54 + Symmetry B2G KE= 3.360327532015D-37 + Symmetry B3G KE= 3.360327532015D-37 + Symmetry AU KE= 1.698672593494D-36 + Symmetry B1U KE= 3.475295707428D+00 + Symmetry B2U KE= 6.610140059646D+00 + Symmetry B3U KE= 6.610140059646D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.406248 37.261154 + 2 (A1G)--O -1.663860 4.092879 + 3 O -0.834457 3.305070 + 4 O -0.729011 3.305070 + 5 O -0.729011 3.475296 + 6 V 0.160535 0.253371 + 7 V 0.168411 0.283282 + 8 V 0.168411 0.283282 + 9 V 0.169557 0.408316 + 10 V 0.618248 0.680505 + 11 (T2G)--V 0.622625 0.680370 + 12 (T2G)--V 0.622625 0.680370 + 13 V 0.634667 0.680056 + 14 (T2G)--V 0.634667 0.680056 + 15 V 0.825303 1.738427 + 16 V 0.861670 1.856156 + 17 V 0.861670 1.856156 + 18 V 1.107637 2.536251 + 19 V 1.840184 1.930018 + 20 V 1.843499 1.930022 + 21 V 1.843499 1.930022 + 22 (A2U)--V 1.853486 1.929944 + 23 V 1.853486 1.929944 + 24 V 1.870042 1.929684 + 25 V 1.870042 1.929684 + 26 V 1.956756 2.475716 + 27 V 1.971309 2.475520 + 28 V 1.971309 2.475520 + 29 V 2.010295 2.475391 + 30 V 2.010295 2.475391 + 31 V 3.291524 6.652283 + 32 V 3.367868 6.698169 + 33 V 3.367868 6.698169 + 34 V 4.654965 4.858340 + 35 V 4.658185 4.858347 + 36 V 4.658185 4.858347 + 37 V 4.667846 4.858356 + 38 V 4.667846 4.858356 + 39 V 4.683948 4.858329 + 40 V 4.683948 4.858329 + 41 V 4.706491 4.858197 + 42 V 4.706491 4.858197 + 43 (A1G)--V 4.960152 11.994827 + 44 V 5.399121 6.027869 + 45 V 5.407103 6.028160 + 46 V 5.407103 6.028160 + 47 V 5.431175 6.028186 + 48 (A2U)--V 5.431175 6.028186 + 49 V 5.470982 6.027975 + 50 V 5.470982 6.027975 + 51 (EG)--V 5.600399 7.492487 + 52 (T2G)--V 5.623685 7.493082 + 53 (T2G)--V 5.623685 7.493082 + 54 (EG)--V 5.690711 7.494303 + 55 (T2G)--V 5.690711 7.494303 + 56 V 12.852527 25.340690 + 57 V 12.936410 25.316820 + 58 V 12.936410 25.316820 + 59 (T2G)--V 13.529267 14.842225 + 60 V 13.535422 14.842274 + 61 V 13.535422 14.842274 + 62 V 13.553877 14.842407 + 63 (T2G)--V 13.553877 14.842407 + 64 V 13.584597 14.842577 + 65 V 13.584597 14.842577 + 66 (T2G)--V 13.627523 14.842709 + 67 V 13.627523 14.842709 + 68 V 15.678988 18.698709 + 69 V 15.690930 18.698984 + 70 V 15.690930 18.698984 + 71 (A2U)--V 15.726800 18.699257 + 72 V 15.726800 18.699257 + 73 V 15.786424 18.699727 + 74 V 15.786424 18.699727 + 75 (EG)--V 16.557294 22.453322 + 76 (T2G)--V 16.582070 22.453233 + 77 (T2G)--V 16.582070 22.453233 + 78 (EG)--V 16.655838 22.452315 + 79 (T2G)--V 16.655838 22.452315 + 80 (A1G)--V 52.973997 130.461045 + Total kinetic energy from orbitals= 1.028789390873D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -3.127861 -3.127861 6.255722 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.1279 -1570.892 -560.533 -523.993 1.0000 0.0000 0.0000 + 1 F(19) Bbb -3.1279 -1570.892 -560.533 -523.993 0.0000 1.0000 0.0000 + Bcc 6.2557 3141.784 1121.067 1047.986 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:21:46 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\F1(2)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpri + nt\\G2\\0,2\F\\Version=ES64L-G09RevD.01\HF=-99.409209\MP2=-99.6692932\ + MP3=-99.6787486\PUHF=-99.409209\PMP2-0=-99.6692932\MP4SDQ=-99.6790296\ + CCSD=-99.6791353\CCSD(T)=-99.6843011\RMSD=1.525e-09\PG=OH [O(F1)]\\@ + + + GOD DOES NOT PLAY WITH DICE. + -- A. EINSTEIN + Job cpu time: 0 days 0 hours 7 minutes 43.4 seconds. + File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:21:46 2019. diff --git a/G09/Small_core/Atoms/avqz/H.g09_zmat b/G09/Small_core/Atoms/avqz/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Small_core/Atoms/avqz/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Small_core/Atoms/avqz/H.inp b/G09/Small_core/Atoms/avqz/H.inp new file mode 100644 index 0000000..d28ed40 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/H.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Small_core/Atoms/avqz/H.out b/G09/Small_core/Atoms/avqz/H.out new file mode 100644 index 0000000..02014a2 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/H.out @@ -0,0 +1,586 @@ + Entering Gaussian System, Link 0=g09 + Input=H.inp + Output=H.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34770.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34771. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:21:46 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + H + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Fri Apr 5 16:21:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry H(2) + Framework group OH[O(H)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 16:21:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.7977000000D+00 0.1000000000D+01 + Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2581000000D+00 0.1000000000D+01 + Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.8989000000D-01 0.1000000000D+01 + Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2363000000D-01 0.1000000000D+01 + Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.2292000000D+01 0.1000000000D+01 + Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.8380000000D+00 0.1000000000D+01 + Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2920000000D+00 0.1000000000D+01 + Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.8480000000D-01 0.1000000000D+01 + Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2062000000D+01 0.1000000000D+01 + Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.6620000000D+00 0.1000000000D+01 + Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.1900000000D+00 0.1000000000D+01 + Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.1397000000D+01 0.1000000000D+01 + Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.3600000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 57 primitive gaussians, 55 cartesian basis functions + 1 alpha electrons 0 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:21:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 9.12D-02 NBF= 11 3 3 3 2 8 8 8 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 + Leave Link 302 at Fri Apr 5 16:21:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:21:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.36D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En=-0.462739098644395 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) + Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) + (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Apr 5 16:21:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2565826. + IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 + LenX= 33365414 LenY= 33361948 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.495023258927975 + DIIS: error= 2.21D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.495023258927975 IErMin= 1 ErrMin= 2.21D-02 + ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-03 + IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.202 Goal= None Shift= 0.000 + GapD= 0.202 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.13D-03 MaxDP=7.43D-02 OVMax= 1.34D-01 + + Cycle 2 Pass 1 IDiag 1: + E=-0.495994051581377 Delta-E= -0.000970792653 Rises=F Damp=T + DIIS: error= 9.18D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.495994051581377 IErMin= 2 ErrMin= 9.18D-03 + ErrMax= 9.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 2.48D-03 + IDIUse=3 WtCom= 9.08D-01 WtEn= 9.18D-02 + Coeff-Com: 0.125D+00 0.875D+00 + Coeff-En: 0.377D+00 0.623D+00 + Coeff: 0.148D+00 0.852D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=2.04D-03 MaxDP=6.11D-02 DE=-9.71D-04 OVMax= 1.25D-01 + + Cycle 3 Pass 1 IDiag 1: + E=-0.497287429030916 Delta-E= -0.001293377450 Rises=F Damp=F + DIIS: error= 1.19D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.497287429030916 IErMin= 2 ErrMin= 9.18D-03 + ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 5.78D-04 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.349D+00 0.651D+00 + Coeff: 0.000D+00 0.349D+00 0.651D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=2.05D-03 MaxDP=6.35D-02 DE=-1.29D-03 OVMax= 9.61D-02 + + Cycle 4 Pass 1 IDiag 1: + E=-0.499764596265861 Delta-E= -0.002477167235 Rises=F Damp=F + DIIS: error= 3.57D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.499764596265861 IErMin= 4 ErrMin= 3.57D-03 + ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 5.78D-04 + IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02 + Coeff-Com: -0.239D+00 0.126D+00 0.396D+00 0.716D+00 + Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.848D+00 + Coeff: -0.230D+00 0.122D+00 0.388D+00 0.721D+00 + Gap= 0.181 Goal= None Shift= 0.000 + RMSDP=7.87D-04 MaxDP=2.42D-02 DE=-2.48D-03 OVMax= 2.33D-02 + + Cycle 5 Pass 1 IDiag 1: + E=-0.499926863559042 Delta-E= -0.000162267293 Rises=F Damp=F + DIIS: error= 1.17D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499926863559042 IErMin= 5 ErrMin= 1.17D-03 + ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 1.02D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 + Coeff-Com: -0.397D-02 0.289D-01-0.101D+00-0.101D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.153D+00 0.847D+00 + Coeff: -0.392D-02 0.285D-01-0.100D+00-0.985D-01 0.117D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.10D-04 MaxDP=3.60D-03 DE=-1.62D-04 OVMax= 6.55D-03 + + Cycle 6 Pass 1 IDiag 1: + E=-0.499947878827431 Delta-E= -0.000021015268 Rises=F Damp=F + DIIS: error= 1.80D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.499947878827431 IErMin= 6 ErrMin= 1.80D-04 + ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 8.16D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 + Coeff-Com: -0.110D-01 0.939D-02 0.373D-01 0.130D-01-0.398D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.109D-01 0.937D-02 0.373D-01 0.129D-01-0.397D+00 0.135D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.47D-05 MaxDP=6.10D-04 DE=-2.10D-05 OVMax= 4.33D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.499948133533102 Delta-E= -0.000000254706 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin=-0.499948133533102 IErMin= 7 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 1.86D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: -0.107D-02 0.996D-03 0.139D-02 0.631D-02-0.847D-01-0.166D+00 + Coeff-Com: 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.107D-02 0.995D-03 0.139D-02 0.630D-02-0.846D-01-0.165D+00 + Coeff: 0.124D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=3.50D-04 DE=-2.55D-07 OVMax= 6.53D-04 + + Cycle 8 Pass 1 IDiag 1: + E=-0.499948320380231 Delta-E= -0.000000186847 Rises=F Damp=F + DIIS: error= 8.41D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin=-0.499948320380231 IErMin= 8 ErrMin= 8.41D-06 + ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 7.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.456D-05-0.488D-05-0.150D-04-0.106D-03 0.367D-03-0.133D-01 + Coeff-Com: -0.670D-01 0.108D+01 + Coeff: 0.456D-05-0.488D-05-0.150D-04-0.106D-03 0.367D-03-0.133D-01 + Coeff: -0.670D-01 0.108D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=8.74D-07 MaxDP=2.89D-05 DE=-1.87D-07 OVMax= 5.38D-05 + + Cycle 9 Pass 1 IDiag 1: + E=-0.499948321469066 Delta-E= -0.000000001089 Rises=F Damp=F + DIIS: error= 5.65D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin=-0.499948321469066 IErMin= 9 ErrMin= 5.65D-08 + ErrMax= 5.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-14 BMatP= 4.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.871D-08-0.249D-07 0.120D-07 0.211D-06 0.896D-05 0.242D-03 + Coeff-Com: 0.108D-02-0.130D-01 0.101D+01 + Coeff: 0.871D-08-0.249D-07 0.120D-07 0.211D-06 0.896D-05 0.242D-03 + Coeff: 0.108D-02-0.130D-01 0.101D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=6.18D-09 MaxDP=1.91D-07 DE=-1.09D-09 OVMax= 3.76D-07 + + SCF Done: E(ROHF) = -0.499948321469 A.U. after 9 cycles + NFock= 9 Conv=0.62D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.998078701148D-01 PE=-9.997561915839D-01 EE= 0.000000000000D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 16:21:50 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 1 NBE= 0 NFC= 0 NFV= 0 + NROrb= 46 NOA= 1 NOB= 0 NVA= 45 NVB= 46 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.4561280817D-19 + Leave Link 801 at Fri Apr 5 16:21:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33301082 + LASXX= 6184 LTotXX= 6184 LenRXX= 6184 + LTotAB= 6839 MaxLAS= 70840 LenRXY= 70840 + NonZer= 77602 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 797920 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.4561280817D-19 EUMP2 = -0.49994832146907D+00 + Leave Link 804 at Fri Apr 5 16:21:51 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139673169552816 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6225920 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4398425 4390912 5242880 4915200 4128768 4915523 + End 4456448 4392640 6225920 4915523 4128963 4921384 + End1 4456448 4392640 6225920 4915523 4128963 4921384 + Wr Pntr 4398425 4390912 5242880 4915200 4128768 4921384 + Rd Pntr 4398769 4390912 5242880 4915523 4128963 4921384 + Length 58023 1728 983040 323 195 5861 + + Number 16 25 30 110 201 203 + Base 4128963 3997696 4980736 4063232 4915200 4128768 + End 4135607 3997741 4980781 4063277 4921384 4199608 + End1 4135607 4063232 5046272 4128768 4980736 4259840 + Wr Pntr 4128963 3997696 4980781 4063232 4915200 4128768 + Rd Pntr 4135607 3997741 4980781 4063232 4915200 4128768 + Length 6644 45 45 45 6184 70840 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725070 983044 1048598 2621470 2819129 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4174 4 22 30 1081 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2756836 2690219 3014702 2952363 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 4324 3243 46 3243 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145820 3080284 3344452 3409988 3474489 3540025 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145820 3080192 3342336 3407872 3473408 3538944 + Length 92 92 2116 2116 1081 1081 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3736633 3212345 3802169 3867705 3934276 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3802169 3867705 3932160 4456448 + Length 1081 1081 1081 1081 2116 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587612 4657288 4720708 1376294 1245203 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587612 4653056 4718592 1376256 1245184 1900544 + Length 92 4232 2116 38 19 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4325376 + End 1441793 1185754 3604526 3670062 2163360 4325378 + End1 1507328 1245184 3670016 3735552 2228224 4390912 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376 + Length 1 6106 46 46 672 2 + + Number 571 577 579 580 581 582 + Base 4397344 2097152 1310720 1769472 1835008 2031616 + End 4398425 2097204 1310728 1770280 1835888 2031754 + End1 4398425 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4397344 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4397344 2097152 1310720 1769472 1835008 2031616 + Length 1081 52 8 808 880 138 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5177344 2490368 2555904 + End 1966082 2228230 786434 5178414 2490369 2555905 + End1 2031616 2293760 851968 5242880 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5177344 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5177344 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4392640 1703936 1114112 + End 3276892 4522076 2293957 4397344 1704208 1114153 + End1 3342336 4587520 2359296 4397344 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4392640 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4397344 1703936 1114112 + Length 92 92 197 4704 272 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2885700 4784220 2359355 1572870 4849674 4264072 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849674 4259840 + Length 2116 92 59 6 10 4232 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 5046272 + End 327700 196808 262236 131272 954472 5046343 + End1 393216 262144 327680 196608 983040 5111808 + Wr Pntr 327680 196608 262144 131272 851968 5046272 + Rd Pntr 327680 196608 262144 131272 851968 5046272 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5111808 + End 5111853 + End1 5177344 + Wr Pntr 5111853 + Rd Pntr 5111853 + Length 45 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 72724 65536 65766 70562 71643 65858 + End 131072 65566 65858 71643 72724 70562 + End1 131072 65566 65858 71643 72724 70562 + Wr Pntr 72724 65536 65766 70562 71643 65858 + Rd Pntr 72724 65536 65766 70562 71643 65858 + Length 58348 30 92 1081 1081 4704 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Small_core/Atoms/avqz/Li.g09_zmat b/G09/Small_core/Atoms/avqz/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Small_core/Atoms/avqz/Li.inp b/G09/Small_core/Atoms/avqz/Li.inp new file mode 100644 index 0000000..1fbd552 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Li.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Small_core/Atoms/avqz/Li.out b/G09/Small_core/Atoms/avqz/Li.out new file mode 100644 index 0000000..a4ca814 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Li.out @@ -0,0 +1,4273 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34772.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34773. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:21:52 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Fri Apr 5 16:21:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 16:21:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 38 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6601000000D+04 0.1534963359D-03 + 0.9897000000D+03 0.1189919425D-02 + 0.2257000000D+03 0.6164086158D-02 + 0.6429000000D+02 0.2499566437D-01 + 0.2118000000D+02 0.8150865025D-01 + 0.7724000000D+01 0.2084700247D+00 + 0.3003000000D+01 0.3876405408D+00 + 0.1212000000D+01 0.4220990342D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6429000000D+02 -0.9040079530D-04 + 0.2118000000D+02 -0.1929584503D-02 + 0.7724000000D+01 -0.1208533263D-01 + 0.3003000000D+01 -0.6395278008D-01 + 0.1212000000D+01 -0.2564906978D+00 + 0.4930000000D+00 -0.7197275438D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9515000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4791000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2220000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.6354410000D-02 0.1000000000D+01 + Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.6250000000D+01 0.3647646386D-01 + 0.1370000000D+01 0.2079632160D+00 + 0.3672000000D+00 0.8516629861D+00 + Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1192000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.4474000000D-01 0.1000000000D+01 + Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1795000000D-01 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.7718920000D-02 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.3440000000D+00 0.1000000000D+01 + Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.1530000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.6800000000D-01 0.1000000000D+01 + Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 + 0.3036068000D-01 0.1000000000D+01 + Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 + 0.2460000000D+00 0.1000000000D+01 + Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.1292000000D+00 0.1000000000D+01 + Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 + 0.5584945000D-01 0.1000000000D+01 + Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 + 0.2380000000D+00 0.1000000000D+01 + Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 + 0.1051422200D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 14 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 80 basis functions, 123 primitive gaussians, 105 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:21:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 2.09D-02 NBF= 20 8 8 8 3 11 11 11 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11 + Leave Link 302 at Fri Apr 5 16:21:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:21:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.35D-03 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38815522398704 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) + (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G) + (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Apr 5 16:21:53 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9850447. + IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206 + LenX= 32147206 LenY= 32135740 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42912443251932 + DIIS: error= 2.48D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42912443251932 IErMin= 1 ErrMin= 2.48D-02 + ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-03 BMatP= 5.78D-03 + IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.077 Goal= None Shift= 0.000 + GapD= 0.077 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.06D-03 MaxDP=4.12D-02 OVMax= 1.83D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.42994614030635 Delta-E= -0.000821707787 Rises=F Damp=T + DIIS: error= 1.90D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.42994614030635 IErMin= 2 ErrMin= 1.90D-02 + ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 5.78D-03 + IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01 + Coeff-Com: -0.313D+01 0.413D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.254D+01 0.354D+01 + Gap= 0.065 Goal= None Shift= 0.000 + RMSDP=1.44D-03 MaxDP=6.69D-02 DE=-8.22D-04 OVMax= 1.00D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43157756493582 Delta-E= -0.001631424629 Rises=F Damp=F + DIIS: error= 3.93D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43157756493582 IErMin= 3 ErrMin= 3.93D-03 + ErrMax= 3.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 3.35D-03 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.93D-02 + Coeff-Com: -0.186D+01 0.242D+01 0.439D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.178D+01 0.232D+01 0.461D+00 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=1.19D-03 MaxDP=5.75D-02 DE=-1.63D-03 OVMax= 6.53D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43255848123034 Delta-E= -0.000980916295 Rises=F Damp=F + DIIS: error= 1.43D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43255848123034 IErMin= 4 ErrMin= 1.43D-03 + ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.51D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 + Coeff-Com: -0.114D+01 0.148D+01 0.824D-01 0.576D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.112D+01 0.146D+01 0.812D-01 0.582D+00 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=3.25D-04 MaxDP=2.75D-02 DE=-9.81D-04 OVMax= 9.58D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43262244098523 Delta-E= -0.000063959755 Rises=F Damp=F + DIIS: error= 1.09D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43262244098523 IErMin= 5 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-06 BMatP= 1.92D-05 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: -0.426D+00 0.558D+00-0.108D+00-0.541D+00 0.152D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.422D+00 0.551D+00-0.106D+00-0.535D+00 0.151D+01 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=1.77D-04 MaxDP=8.78D-03 DE=-6.40D-05 OVMax= 1.57D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43268662728866 Delta-E= -0.000064186303 Rises=F Damp=F + DIIS: error= 3.80D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43268662728866 IErMin= 6 ErrMin= 3.80D-04 + ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 9.99D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 + Coeff-Com: -0.308D-01 0.399D-01 0.340D-01-0.259D-01-0.613D+00 0.160D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.307D-01 0.397D-01 0.338D-01-0.258D-01-0.610D+00 0.159D+01 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=9.24D-05 MaxDP=5.44D-03 DE=-6.42D-05 OVMax= 7.61D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43269536900137 Delta-E= -0.000008741713 Rises=F Damp=F + DIIS: error= 2.88D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43269536900137 IErMin= 7 ErrMin= 2.88D-05 + ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 1.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.998D-03-0.129D-02-0.149D-02 0.627D-02 0.105D-01-0.125D+00 + Coeff-Com: 0.111D+01 + Coeff: 0.998D-03-0.129D-02-0.149D-02 0.627D-02 0.105D-01-0.125D+00 + Coeff: 0.111D+01 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=7.32D-06 MaxDP=3.51D-04 DE=-8.74D-06 OVMax= 6.47D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43269541852439 Delta-E= -0.000000049523 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43269541852439 IErMin= 8 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 6.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-03-0.407D-03-0.756D-04 0.592D-03 0.142D-02-0.131D-01 + Coeff-Com: 0.127D+00 0.884D+00 + Coeff: 0.311D-03-0.407D-03-0.756D-04 0.592D-03 0.142D-02-0.131D-01 + Coeff: 0.127D+00 0.884D+00 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=2.49D-07 MaxDP=1.37D-05 DE=-4.95D-08 OVMax= 2.10D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -7.43269541861341 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 2.98D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.43269541861341 IErMin= 9 ErrMin= 2.98D-07 + ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-13 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.483D-06 0.114D-05-0.135D-04-0.420D-04 0.232D-03 0.853D-03 + Coeff-Com: -0.109D-01-0.154D+00 0.116D+01 + Coeff: -0.483D-06 0.114D-05-0.135D-04-0.420D-04 0.232D-03 0.853D-03 + Coeff: -0.109D-01-0.154D+00 0.116D+01 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=7.44D-08 MaxDP=3.74D-06 DE=-8.90D-11 OVMax= 6.41D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -7.43269541861860 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.98D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -7.43269541861860 IErMin=10 ErrMin= 1.98D-09 + ErrMax= 1.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-17 BMatP= 7.05D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.909D-06-0.120D-05-0.574D-07 0.951D-06 0.856D-05-0.737D-04 + Coeff-Com: 0.753D-03 0.990D-02-0.186D-01 0.101D+01 + Coeff: 0.909D-06-0.120D-05-0.574D-07 0.951D-06 0.856D-05-0.737D-04 + Coeff: 0.753D-03 0.990D-02-0.186D-01 0.101D+01 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=9.07D-10 MaxDP=7.42D-08 DE=-5.19D-12 OVMax= 5.75D-08 + + SCF Done: E(ROHF) = -7.43269541862 A.U. after 10 cycles + NFock= 10 Conv=0.91D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432726001765D+00 PE=-1.714634168601D+01 EE= 2.280920265631D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 16:21:57 2019, MaxMem= 33554432 cpu: 3.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 80 + NBasis= 80 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 80 NOA= 2 NOB= 1 NVA= 78 NVB= 79 + Singles contribution to E2= -0.1599293961D-04 + Leave Link 801 at Fri Apr 5 16:21:58 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33136134 + LASXX= 64126 LTotXX= 64126 LenRXX= 64126 + LTotAB= 68166 MaxLAS= 890400 LenRXY= 890400 + NonZer= 957600 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2920606 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33136134 + LASXX= 32302 LTotXX= 32302 LenRXX= 32302 + LTotAB= 32436 MaxLAS= 445200 LenRXY= 445200 + NonZer= 478800 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1788222 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8371023333D-04 E2= -0.3294292231D-03 + alpha-beta T2 = 0.1698212109D-02 E2= -0.1439807708D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000892298D+01 + E2 = -0.1474349924D-01 EUMP2 = -0.74474389178585D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74326954186D+01 E(PMP2)= -0.74474389179D+01 + Leave Link 804 at Fri Apr 5 16:22:07 2019, MaxMem= 33554432 cpu: 7.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9776265. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.20612532D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5609708D-04 conv= 1.00D-05. + RLE energy= -0.0147177051 + E3= -0.20348807D-02 EROMP3= -0.74494737986D+01 + E4(SDQ)= -0.33545616D-03 ROMP4(SDQ)= -0.74498092548D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14717658E-01 E(Corr)= -7.4474130768 + NORM(A)= 0.10008887D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.0654030D-02 conv= 1.00D-05. + RLE energy= -0.0156393222 + DE(Corr)= -0.16748024E-01 E(CORR)= -7.4494434425 Delta=-2.03D-03 + NORM(A)= 0.10010059D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.8941628D-03 conv= 1.00D-05. + RLE energy= -0.0149582319 + DE(Corr)= -0.16908569E-01 E(CORR)= -7.4496039872 Delta=-1.61D-04 + NORM(A)= 0.10009187D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.6316691D-03 conv= 1.00D-05. + RLE energy= -0.0164776938 + DE(Corr)= -0.16790999E-01 E(CORR)= -7.4494864180 Delta= 1.18D-04 + NORM(A)= 0.10011315D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.0902468D-03 conv= 1.00D-05. + RLE energy= -0.0199628123 + DE(Corr)= -0.17063882E-01 E(CORR)= -7.4497593004 Delta=-2.73D-04 + NORM(A)= 0.10017729D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1968441D-02 conv= 1.00D-05. + RLE energy= -0.0171906866 + DE(Corr)= -0.17688175E-01 E(CORR)= -7.4503835933 Delta=-6.24D-04 + NORM(A)= 0.10012463D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2473407D-05 conv= 1.00D-05. + RLE energy= -0.0171920005 + DE(Corr)= -0.17191732E-01 E(CORR)= -7.4498871504 Delta= 4.96D-04 + NORM(A)= 0.10012467D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.7223779D-06 conv= 1.00D-05. + RLE energy= -0.0171920939 + DE(Corr)= -0.17192057E-01 E(CORR)= -7.4498874760 Delta=-3.26D-07 + NORM(A)= 0.10012468D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.6018034D-07 conv= 1.00D-05. + RLE energy= -0.0171920755 + DE(Corr)= -0.17192080E-01 E(CORR)= -7.4498874987 Delta=-2.27D-08 + NORM(A)= 0.10012468D+01 + CI/CC converged in 9 iterations to DelEn=-2.27D-08 Conv= 1.00D-07 ErrA1= 2.60D-07 Conv= 1.00D-05 + Largest amplitude= 3.09D-02 + Time for triples= 5.04 seconds. + T4(CCSD)= -0.29095540D-04 + T5(CCSD)= -0.25039410D-07 + CCSD(T)= -0.74499166192D+01 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:23:09 2019, MaxMem= 33554432 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (EG) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) + (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) + (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (?B) + (?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (T2G) (?A) + (?A) (?A) (?A) (A2U) (?A) (?A) (T2G) (EG) (T2G) + (EG) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) + (?A) (?A) (?A) (T2G) (?B) (?B) (?B) (T2G) (?B) + (?B) (?B) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -2.48488 -0.19632 + Alpha virt. eigenvalues -- 0.01140 0.01140 0.01140 0.01445 0.03518 + Alpha virt. eigenvalues -- 0.03518 0.03518 0.08632 0.08632 0.08632 + Alpha virt. eigenvalues -- 0.08632 0.08632 0.09375 0.11215 0.11215 + Alpha virt. eigenvalues -- 0.11215 0.21870 0.21870 0.21870 0.21870 + Alpha virt. eigenvalues -- 0.21870 0.21870 0.21870 0.25577 0.25577 + Alpha virt. eigenvalues -- 0.25577 0.25577 0.25577 0.33029 0.33029 + Alpha virt. eigenvalues -- 0.33029 0.35264 0.52736 0.52736 0.52736 + Alpha virt. eigenvalues -- 0.52736 0.52736 0.52736 0.52736 0.52736 + Alpha virt. eigenvalues -- 0.52736 0.61445 0.61445 0.61445 0.61445 + Alpha virt. eigenvalues -- 0.61445 0.61445 0.61445 0.64535 0.64535 + Alpha virt. eigenvalues -- 0.64535 0.64535 0.64535 1.11099 1.11099 + Alpha virt. eigenvalues -- 1.11099 1.43841 1.43841 1.43841 1.43841 + Alpha virt. eigenvalues -- 1.43841 1.43841 1.43841 1.46005 1.46005 + Alpha virt. eigenvalues -- 1.46005 1.46005 1.46005 1.46005 1.46005 + Alpha virt. eigenvalues -- 1.46005 1.46005 1.56172 1.56172 1.56172 + Alpha virt. eigenvalues -- 1.56172 1.56172 3.01098 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -2.48488 -0.19632 0.01140 0.01140 0.01140 + 1 1 Li 1S 0.76703 -0.12022 0.00000 0.00000 0.00000 + 2 2S -0.27356 0.16817 0.00000 0.00000 0.00000 + 3 3S 0.01037 0.27556 0.00000 0.00000 0.00000 + 4 4S -0.00624 0.55235 0.00000 0.00000 0.00000 + 5 5S 0.00249 0.27420 0.00000 0.00000 0.00000 + 6 6S -0.00037 0.00188 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.01856 + 8 7PY 0.00000 0.00000 0.01856 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.01856 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00376 + 11 8PY 0.00000 0.00000 0.00376 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00376 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.23645 + 14 9PY 0.00000 0.00000 0.23645 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.23645 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -0.42033 + 17 10PY 0.00000 0.00000 -0.42033 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.42033 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 1.22573 + 20 11PY 0.00000 0.00000 1.22573 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 1.22573 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.01445 0.03518 0.03518 0.03518 0.08632 + 1 1 Li 1S 0.01887 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.04174 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.25579 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.62050 0.00000 0.00000 0.00000 0.00000 + 5 5S -1.44529 0.00000 0.00000 0.00000 0.00000 + 6 6S 1.63665 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.02689 0.00000 0.00000 + 8 7PY 0.00000 0.02689 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.02689 0.00000 + 10 8PX 0.00000 0.00000 0.19114 0.00000 0.00000 + 11 8PY 0.00000 0.19114 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.19114 0.00000 + 13 9PX 0.00000 0.00000 -0.18919 0.00000 0.00000 + 14 9PY 0.00000 -0.18919 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -0.18919 0.00000 + 16 10PX 0.00000 0.00000 1.76552 0.00000 0.00000 + 17 10PY 0.00000 1.76552 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 1.76552 0.00000 + 19 11PX 0.00000 0.00000 -1.31050 0.00000 0.00000 + 20 11PY 0.00000 -1.31050 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -1.31050 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00026 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.04223 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00125 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.19927 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00332 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.53039 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00821 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 1.30970 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (EG)--V (T2G)--V (T2G)--V (A1G)--V + Eigenvalues -- 0.08632 0.08632 0.08632 0.08632 0.09375 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.07293 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04370 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.95388 + 4 4S 0.00000 0.00000 0.00000 0.00000 -4.19717 + 5 5S 0.00000 0.00000 0.00000 0.00000 4.28751 + 6 6S 0.00000 0.00000 0.00000 0.00000 -1.15771 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 -0.04223 0.00000 0.00000 0.00000 + 23 12D+1 -0.04224 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 -0.04224 0.00000 + 25 12D+2 0.00000 0.00026 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 -0.04224 0.00000 0.00000 + 27 13D 0 0.00000 0.19927 0.00000 0.00000 0.00000 + 28 13D+1 0.19927 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.19927 0.00000 + 30 13D+2 0.00000 -0.00125 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.19927 0.00000 0.00000 + 32 14D 0 0.00000 -0.53039 0.00000 0.00000 0.00000 + 33 14D+1 -0.53040 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 -0.53040 0.00000 + 35 14D+2 0.00000 0.00332 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 -0.53040 0.00000 0.00000 + 37 15D 0 0.00000 1.30970 0.00000 0.00000 0.00000 + 38 15D+1 1.30972 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 1.30972 0.00000 + 40 15D+2 0.00000 -0.00821 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 1.30972 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T1U)--V (T1U)--V (T1U)--V V (A2U)--V + Eigenvalues -- 0.11215 0.11215 0.11215 0.21870 0.21870 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.10349 0.00000 0.00000 + 8 7PY -0.10349 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -0.10349 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.07895 0.00000 0.00000 + 11 8PY 0.07895 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.07895 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -1.91551 0.00000 0.00000 + 14 9PY -1.91551 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 -1.91551 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 2.41736 0.00000 0.00000 + 17 10PY 2.41736 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 2.41736 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -1.00917 0.00000 0.00000 + 20 11PY -1.00917 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 -1.00917 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.14431 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 -0.01333 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.14493 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.44191 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.04082 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.44379 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 1.22493 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -0.11314 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 1.23015 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.21870 0.21870 0.21870 0.21870 0.21870 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.01333 0.00000 + 43 16F+1 0.00000 0.10914 0.09536 0.00000 0.00000 + 44 16F-1 0.12108 0.00000 0.00000 0.00000 -0.07965 + 45 16F+2 0.00000 0.00000 0.00000 0.14431 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 -0.09536 0.10914 0.00000 0.00000 + 48 16F-3 0.07965 0.00000 0.00000 0.00000 0.12108 + 49 17F 0 0.00000 0.00000 0.00000 -0.04082 0.00000 + 50 17F+1 0.00000 -0.33420 -0.29200 0.00000 0.00000 + 51 17F-1 -0.37077 0.00000 0.00000 0.00000 0.24389 + 52 17F+2 0.00000 0.00000 0.00000 -0.44191 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.29200 -0.33420 0.00000 0.00000 + 55 17F-3 -0.24389 0.00000 0.00000 0.00000 -0.37077 + 56 18F 0 0.00000 0.00000 0.00000 0.11314 0.00000 + 57 18F+1 0.00000 0.92635 0.80940 0.00000 0.00000 + 58 18F-1 1.02773 0.00000 0.00000 0.00000 -0.67603 + 59 18F+2 0.00000 0.00000 0.00000 1.22493 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -0.80940 0.92635 0.00000 0.00000 + 62 18F-3 0.67603 0.00000 0.00000 0.00000 1.02773 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (EG)--V (T2G)--V (EG)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.25577 0.25577 0.25577 0.25577 0.25577 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.07761 0.00000 0.10806 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.13304 + 24 12D-1 0.00000 0.00000 0.00000 0.13304 0.00000 + 25 12D+2 0.10806 0.00000 -0.07761 0.00000 0.00000 + 26 12D-2 0.00000 0.13304 0.00000 0.00000 0.00000 + 27 13D 0 -0.28816 0.00000 -0.40120 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.49396 + 29 13D-1 0.00000 0.00000 0.00000 -0.49396 0.00000 + 30 13D+2 -0.40120 0.00000 0.28816 0.00000 0.00000 + 31 13D-2 0.00000 -0.49396 0.00000 0.00000 0.00000 + 32 14D 0 1.13599 0.00000 1.58163 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 1.94732 + 34 14D-1 0.00000 0.00000 0.00000 1.94732 0.00000 + 35 14D+2 1.58163 0.00000 -1.13599 0.00000 0.00000 + 36 14D-2 0.00000 1.94732 0.00000 0.00000 0.00000 + 37 15D 0 -0.63614 0.00000 -0.88570 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 -1.09048 + 39 15D-1 0.00000 0.00000 0.00000 -1.09048 0.00000 + 40 15D+2 -0.88570 0.00000 0.63614 0.00000 0.00000 + 41 15D-2 0.00000 -1.09048 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V V + Eigenvalues -- 0.33029 0.33029 0.33029 0.35264 0.52736 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.12859 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.45738 0.00000 + 3 3S 0.00000 0.00000 0.00000 -4.74293 0.00000 + 4 4S 0.00000 0.00000 0.00000 6.94632 0.00000 + 5 5S 0.00000 0.00000 0.00000 -3.42814 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.61016 0.00000 + 7 7PX 0.00000 0.00000 -0.07941 0.00000 0.00000 + 8 7PY -0.07941 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -0.07941 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 -1.73363 0.00000 0.00000 + 11 8PY -1.73363 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 -1.73363 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 2.45769 0.00000 0.00000 + 14 9PY 2.45769 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 2.45769 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -1.62341 0.00000 0.00000 + 17 10PY -1.62341 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 -1.62341 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.56467 0.00000 0.00000 + 20 11PY 0.56467 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.56467 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.10267 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.21005 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.49767 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 1.01818 + 36 37 38 39 40 + V (T2G)--V V V V + Eigenvalues -- 0.52736 0.52736 0.52736 0.52736 0.52736 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.19337 0.00000 0.00000 0.00000 + 64 19G+1 -0.23208 0.00000 0.00000 0.02827 0.00000 + 65 19G-1 0.00000 0.00000 0.02234 0.00000 -0.23273 + 66 19G+2 0.00000 -0.07574 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 -0.02827 0.00000 0.00000 -0.23208 0.00000 + 69 19G-3 0.00000 0.00000 -0.23273 0.00000 -0.02234 + 70 19G+4 0.00000 0.10739 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.93734 0.00000 0.00000 0.00000 + 73 20G+1 1.12499 0.00000 0.00000 -0.13703 0.00000 + 74 20G-1 0.00000 0.00000 -0.10830 0.00000 1.12812 + 75 20G+2 0.00000 0.36714 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.13703 0.00000 0.00000 1.12499 0.00000 + 78 20G-3 0.00000 0.00000 1.12812 0.00000 0.10830 + 79 20G+4 0.00000 -0.52055 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (T2G)--V V (T2G)--V V V + Eigenvalues -- 0.52736 0.52736 0.52736 0.61445 0.61445 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.42877 -0.07901 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.07901 -0.42877 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 1.73278 0.31928 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.31928 1.73278 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.82270 -0.15159 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.15159 -0.82270 + 63 19G 0 -0.10905 0.00000 0.07332 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 -0.01412 0.00000 -0.22074 0.00000 0.00000 + 67 19G-2 0.00000 -0.21005 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 -0.20632 0.00000 -0.02365 0.00000 0.00000 + 71 19G-4 0.00000 0.10267 0.00000 0.00000 0.00000 + 72 20G 0 0.52862 0.00000 -0.35543 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.06843 0.00000 1.07000 0.00000 0.00000 + 76 20G-2 0.00000 1.01818 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 1.00013 0.00000 0.11465 0.00000 0.00000 + 80 20G-4 0.00000 -0.49767 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V (A2U)--V V V + Eigenvalues -- 0.61445 0.61445 0.61445 0.61445 0.61445 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.43451 0.03586 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.31069 0.30587 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 -0.03586 -0.43451 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 -0.43599 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 -0.30587 -0.31069 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 1.75598 -0.14490 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 1.25559 -1.23610 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.14490 1.75598 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 1.76195 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 1.23610 1.25559 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.83371 0.06880 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.59614 0.58688 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 -0.06880 -0.83371 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 -0.83654 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 -0.58688 -0.59614 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + (T2G)--V (EG)--V (T2G)--V (EG)--V (T2G)--V + Eigenvalues -- 0.64535 0.64535 0.64535 0.64535 0.64535 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 -0.20136 0.00000 -0.21270 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.29289 + 24 12D-1 -0.29289 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 -0.21270 0.00000 0.20136 0.00000 + 26 12D-2 0.00000 0.00000 -0.29289 0.00000 0.00000 + 27 13D 0 0.00000 1.44319 0.00000 1.52446 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 2.09923 + 29 13D-1 2.09923 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 1.52446 0.00000 -1.44319 0.00000 + 31 13D-2 0.00000 0.00000 2.09923 0.00000 0.00000 + 32 14D 0 0.00000 -1.31468 0.00000 -1.38871 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -1.91231 + 34 14D-1 -1.91231 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 -1.38871 0.00000 1.31468 0.00000 + 36 14D-2 0.00000 0.00000 -1.91231 0.00000 0.00000 + 37 15D 0 0.00000 0.48244 0.00000 0.50960 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.70174 + 39 15D-1 0.70174 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.50960 0.00000 -0.48244 0.00000 + 41 15D-2 0.00000 0.00000 0.70174 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (T1U)--V (T1U)--V (T1U)--V V V + Eigenvalues -- 1.11099 1.11099 1.11099 1.43841 1.43841 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -1.44491 0.00000 0.00000 0.00000 + 8 7PY -1.44491 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -1.44491 0.00000 0.00000 + 10 8PX 0.00000 1.80518 0.00000 0.00000 0.00000 + 11 8PY 1.80518 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 1.80518 0.00000 0.00000 + 13 9PX 0.00000 -1.42558 0.00000 0.00000 0.00000 + 14 9PY -1.42558 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -1.42558 0.00000 0.00000 + 16 10PX 0.00000 0.81854 0.00000 0.00000 0.00000 + 17 10PY 0.81854 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.81854 0.00000 0.00000 + 19 11PX 0.00000 -0.28361 0.00000 0.00000 0.00000 + 20 11PY -0.28361 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -0.28361 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.66889 1.71729 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 1.71729 0.66889 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.59973 -1.53973 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -1.53973 -0.59973 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.18514 0.47533 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.47533 0.18514 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + (A2U)--V V V V V + Eigenvalues -- 1.43841 1.43841 1.43841 1.43841 1.43841 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 1.35682 1.24721 + 43 16F+1 0.00000 0.69721 1.70598 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 -1.24721 1.35682 + 46 16F-2 1.84296 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 1.70598 -0.69721 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -1.21653 -1.11825 + 50 17F+1 0.00000 -0.62512 -1.52960 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 1.11825 -1.21653 + 53 17F-2 -1.65240 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -1.52960 0.62512 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.37555 0.34521 + 57 18F+1 0.00000 0.19298 0.47220 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -0.34521 0.37555 + 60 18F-2 0.51011 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.47220 -0.19298 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + (T2G)--V V V V (T2G)--V + Eigenvalues -- 1.46005 1.46005 1.46005 1.46005 1.46005 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.80288 0.00000 0.00000 0.00000 0.98186 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 1.24260 0.00000 0.00000 0.00000 + 66 19G+2 -0.17555 0.00000 0.00000 0.00000 -0.35689 + 67 19G-2 0.00000 0.00000 -0.38648 1.22022 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.30698 0.00000 0.00000 0.00000 + 70 19G+4 0.98126 0.00000 0.00000 0.00000 0.73952 + 71 19G-4 0.00000 0.00000 1.22022 0.38648 0.00000 + 72 20G 0 0.40095 0.00000 0.00000 0.00000 -0.49034 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 -0.62055 0.00000 0.00000 0.00000 + 75 20G+2 0.08767 0.00000 0.00000 0.00000 0.17823 + 76 20G-2 0.00000 0.00000 0.19301 -0.60937 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.15331 0.00000 0.00000 0.00000 + 79 20G+4 -0.49004 0.00000 0.00000 0.00000 -0.36931 + 80 20G-4 0.00000 0.00000 -0.60937 -0.19301 0.00000 + 71 72 73 74 75 + V V V (T2G)--V (EG)--V + Eigenvalues -- 1.46005 1.46005 1.46005 1.46005 1.56172 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.32580 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -1.82081 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.37344 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 2.08707 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.21620 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -1.20828 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.07083 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.39584 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.17217 0.00000 + 64 19G+1 1.19553 0.00000 0.45719 0.00000 0.00000 + 65 19G-1 0.00000 -0.30698 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 1.21660 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 -0.45719 0.00000 1.19553 0.00000 0.00000 + 69 19G-3 0.00000 1.24260 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.35853 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.08598 0.00000 + 73 20G+1 -0.59704 0.00000 -0.22832 0.00000 0.00000 + 74 20G-1 0.00000 0.15331 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.60757 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.22832 0.00000 -0.59704 0.00000 0.00000 + 78 20G-3 0.00000 -0.62055 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 -0.17905 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V + Eigenvalues -- 1.56172 1.56172 1.56172 1.56172 3.01098 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -1.68307 + 2 2S 0.00000 0.00000 0.00000 0.00000 -2.40235 + 3 3S 0.00000 0.00000 0.00000 0.00000 -2.74810 + 4 4S 0.00000 0.00000 0.00000 0.00000 2.98831 + 5 5S 0.00000 0.00000 0.00000 0.00000 -1.32035 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.23619 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -1.82081 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -1.84973 0.00000 + 24 12D-1 0.00000 0.00000 -1.84973 0.00000 0.00000 + 25 12D+2 -0.32580 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 -1.84973 0.00000 0.00000 0.00000 + 27 13D 0 2.08707 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 2.12021 0.00000 + 29 13D-1 0.00000 0.00000 2.12021 0.00000 0.00000 + 30 13D+2 0.37344 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 2.12021 0.00000 0.00000 0.00000 + 32 14D 0 -1.20828 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 -1.22747 0.00000 + 34 14D-1 0.00000 0.00000 -1.22747 0.00000 0.00000 + 35 14D+2 -0.21620 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 -1.22747 0.00000 0.00000 0.00000 + 37 15D 0 0.39584 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.40212 0.00000 + 39 15D-1 0.00000 0.00000 0.40212 0.00000 0.00000 + 40 15D+2 0.07083 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.40212 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 0.60279 + 2 2S -0.23005 0.10312 + 3 3S -0.02518 0.04351 0.07604 + 4 4S -0.07119 0.09460 0.15214 0.30513 + 5 5S -0.03106 0.04543 0.07558 0.15144 0.07519 + 6 6S -0.00051 0.00042 0.00051 0.00104 0.00051 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00000 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 0.58834 + 2 2S -0.20983 0.07483 + 3 3S 0.00795 -0.00284 0.00011 + 4 4S -0.00479 0.00171 -0.00006 0.00004 + 5 5S 0.00191 -0.00068 0.00003 -0.00002 0.00001 + 6 6S -0.00028 0.00010 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00000 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 1.19113 + 2 2S 0.34761 0.17795 + 3 3S -0.00452 -0.02299 0.07615 + 4 4S -0.01243 -0.03638 0.13946 0.30517 + 5 5S -0.00274 -0.01013 0.05242 0.13588 0.07520 + 6 6S -0.00003 -0.00005 0.00017 0.00054 0.00039 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00000 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.51902 0.76339 0.75563 0.00776 + 2 2S 0.45601 0.21426 0.24175 -0.02749 + 3 3S 0.24069 0.23693 0.00376 0.23318 + 4 4S 0.53224 0.53370 -0.00146 0.53516 + 5 5S 0.25101 0.25067 0.00034 0.25032 + 6 6S 0.00103 0.00105 -0.00002 0.00107 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Li 3.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Li 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.6346 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3547 YY= -8.3547 ZZ= -8.3547 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.7350 YYYY= -42.7350 ZZZZ= -42.7350 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.2450 XXZZ= -14.2450 YYZZ= -14.2450 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714634170367D+01 KE= 7.432726001765D+00 + Symmetry AG KE= 7.432726001765D+00 + Symmetry B1G KE= 7.459999297583D-62 + Symmetry B2G KE= 7.398572915656D-62 + Symmetry B3G KE= 7.336767231478D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -2.484878 3.611948 + 2 (A1G)--O -0.196318 0.208830 + 3 (T1U)--V 0.011404 0.019988 + 4 (T1U)--V 0.011404 0.019988 + 5 (T1U)--V 0.011404 0.019988 + 6 (A1G)--V 0.014454 0.021650 + 7 (T1U)--V 0.035181 0.072956 + 8 (T1U)--V 0.035181 0.072956 + 9 (T1U)--V 0.035181 0.072956 + 10 (EG)--V 0.086319 0.092313 + 11 (T2G)--V 0.086319 0.092313 + 12 (EG)--V 0.086319 0.092313 + 13 (T2G)--V 0.086319 0.092313 + 14 (T2G)--V 0.086319 0.092313 + 15 (A1G)--V 0.093748 0.150357 + 16 (T1U)--V 0.112146 0.180112 + 17 (T1U)--V 0.112146 0.180112 + 18 (T1U)--V 0.112146 0.180112 + 19 V 0.218698 0.226092 + 20 (A2U)--V 0.218698 0.226092 + 21 V 0.218698 0.226092 + 22 V 0.218698 0.226092 + 23 V 0.218698 0.226092 + 24 V 0.218698 0.226092 + 25 V 0.218698 0.226092 + 26 (EG)--V 0.255767 0.288606 + 27 (T2G)--V 0.255767 0.288606 + 28 (EG)--V 0.255767 0.288606 + 29 (T2G)--V 0.255767 0.288606 + 30 (T2G)--V 0.255767 0.288606 + 31 (T1U)--V 0.330289 0.479294 + 32 (T1U)--V 0.330289 0.479294 + 33 (T1U)--V 0.330289 0.479294 + 34 (A1G)--V 0.352636 0.654219 + 35 V 0.527356 0.542314 + 36 V 0.527356 0.542314 + 37 (T2G)--V 0.527356 0.542314 + 38 V 0.527356 0.542314 + 39 V 0.527356 0.542314 + 40 V 0.527356 0.542314 + 41 (T2G)--V 0.527356 0.542314 + 42 V 0.527356 0.542314 + 43 (T2G)--V 0.527356 0.542314 + 44 V 0.614447 0.651532 + 45 V 0.614447 0.651532 + 46 V 0.614447 0.651532 + 47 V 0.614447 0.651532 + 48 (A2U)--V 0.614447 0.651532 + 49 V 0.614447 0.651532 + 50 V 0.614447 0.651532 + 51 (T2G)--V 0.645350 0.730784 + 52 (EG)--V 0.645350 0.730784 + 53 (T2G)--V 0.645350 0.730784 + 54 (EG)--V 0.645350 0.730784 + 55 (T2G)--V 0.645350 0.730784 + 56 (T1U)--V 1.110991 1.782364 + 57 (T1U)--V 1.110991 1.782364 + 58 (T1U)--V 1.110991 1.782364 + 59 V 1.438415 1.565212 + 60 V 1.438415 1.565212 + 61 (A2U)--V 1.438415 1.565212 + 62 V 1.438415 1.565212 + 63 V 1.438415 1.565212 + 64 V 1.438415 1.565212 + 65 V 1.438415 1.565212 + 66 (T2G)--V 1.460053 1.541020 + 67 V 1.460053 1.541020 + 68 V 1.460053 1.541020 + 69 V 1.460053 1.541020 + 70 (T2G)--V 1.460053 1.541020 + 71 V 1.460053 1.541020 + 72 V 1.460053 1.541020 + 73 V 1.460053 1.541020 + 74 (T2G)--V 1.460053 1.541020 + 75 (EG)--V 1.561722 1.809041 + 76 (EG)--V 1.561722 1.809041 + 77 (T2G)--V 1.561722 1.809041 + 78 (T2G)--V 1.561722 1.809041 + 79 (T2G)--V 1.561722 1.809041 + 80 (A1G)--V 3.010979 7.580985 + Total kinetic energy from orbitals= 7.641555627355D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.16323 283.57036 101.18495 94.58889 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:23:10 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\Li1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpr + int\\G2\\0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326954\MP + 2=-7.4474389\MP3=-7.4494738\PUHF=-7.4326954\PMP2-0=-7.4474389\MP4SDQ=- + 7.4498093\CCSD=-7.4498875\CCSD(T)=-7.4499166\RMSD=9.066e-10\PG=OH [O(L + i1)]\\@ + + + EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. + Job cpu time: 0 days 0 hours 0 minutes 21.8 seconds. + File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:23:10 2019. diff --git a/G09/Small_core/Atoms/avqz/Mg.g09_zmat b/G09/Small_core/Atoms/avqz/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Small_core/Atoms/avqz/Mg.inp b/G09/Small_core/Atoms/avqz/Mg.inp new file mode 100644 index 0000000..87348dd --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Mg.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Small_core/Atoms/avqz/Mg.out b/G09/Small_core/Atoms/avqz/Mg.out new file mode 100644 index 0000000..c1cb5cf --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Mg.out @@ -0,0 +1,4679 @@ + Entering Gaussian System, Link 0=g09 + Input=Mg.inp + Output=Mg.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34776.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34777. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:23:10 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Mg + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 24 + AtmWgt= 23.9850450 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 12.0000000 + Leave Link 101 at Fri Apr 5 16:23:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Mg + Framework group OH[O(Mg)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 16:23:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 74 were deleted. + AO basis set (Overlap normalization): + Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3276000000D+06 0.3094645085D-04 + 0.4905000000D+05 0.2408432214D-03 + 0.1115000000D+05 0.1266008491D-02 + 0.3152000000D+04 0.5331116901D-02 + 0.1025000000D+04 0.1906771610D-01 + 0.3688000000D+03 0.5877591840D-01 + 0.1432000000D+03 0.1513616746D+00 + 0.5896000000D+02 0.3004785585D+00 + 0.2540000000D+02 0.3806106749D+00 + 0.1115000000D+02 0.2131135696D+00 + 0.4004000000D+01 0.2432487811D-01 + Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3152000000D+04 0.4981745837D-05 + 0.1025000000D+04 -0.1084242604D-03 + 0.3688000000D+03 -0.7029337281D-03 + 0.1432000000D+03 -0.6258399454D-02 + 0.5896000000D+02 -0.2819860231D-01 + 0.2540000000D+02 -0.1051657802D+00 + 0.1115000000D+02 -0.1094347137D+00 + 0.4004000000D+01 0.3652587646D+00 + 0.1701000000D+01 0.7711177920D+00 + Atom Mg1 Shell 3 S 6 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5896000000D+02 0.1824481055D-03 + 0.2540000000D+02 0.1569676787D-02 + 0.1115000000D+02 0.4245389472D-02 + 0.4004000000D+01 -0.2797585976D-01 + 0.1701000000D+01 -0.2168979295D+00 + 0.7060000000D+00 -0.7885813220D+00 + Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.6808000000D-01 0.1000000000D+01 + Atom Mg1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.3063000000D-01 0.1000000000D+01 + Atom Mg1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1109703000D-01 0.1000000000D+01 + Atom Mg1 Shell 8 P 8 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.5396000000D+03 0.8325540532D-03 + 0.1279000000D+03 0.6880001035D-02 + 0.4102000000D+02 0.3372489015D-01 + 0.1525000000D+02 0.1141551485D+00 + 0.6166000000D+01 0.2588807792D+00 + 0.2561000000D+01 0.3839963915D+00 + 0.1060000000D+01 0.3336653644D+00 + 0.4176000000D+00 0.1096325847D+00 + Atom Mg1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4102000000D+02 -0.2762243333D-03 + 0.1525000000D+02 -0.4135374084D-02 + 0.6166000000D+01 -0.1644726050D-01 + 0.2561000000D+01 -0.3928125761D-01 + 0.1060000000D+01 -0.1044711685D+00 + 0.4176000000D+00 -0.7611105328D-01 + 0.2690000000D+00 0.1133181632D+01 + Atom Mg1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 + 0.1223000000D+00 0.1000000000D+01 + Atom Mg1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 + 0.5476000000D-01 0.1000000000D+01 + Atom Mg1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2388000000D-01 0.1000000000D+01 + Atom Mg1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 + 0.7397030000D-02 0.1000000000D+01 + Atom Mg1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1060000000D+00 0.1000000000D+01 + Atom Mg1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 + 0.1944000000D+00 0.1000000000D+01 + Atom Mg1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 + 0.3570000000D+00 0.1000000000D+01 + Atom Mg1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 + 0.2034713000D-01 0.1000000000D+01 + Atom Mg1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 + 0.1810000000D+00 0.1000000000D+01 + Atom Mg1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.3590000000D+00 0.1000000000D+01 + Atom Mg1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000 + 0.4571224000D-01 0.1000000000D+01 + Atom Mg1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.3070000000D+00 0.1000000000D+01 + Atom Mg1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.1113576900D+00 0.1000000000D+01 + There are 31 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 15 symmetry adapted cartesian basis functions of B2U symmetry. + There are 15 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 12 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 171 primitive gaussians, 109 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:23:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 84 RedAO= T EigKep= 1.86D-02 NBF= 21 8 8 8 3 12 12 12 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12 + Leave Link 302 at Fri Apr 5 16:23:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:23:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.40D-03 ExpMax= 3.28D+05 ExpMxC= 1.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -199.343718104974 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) + (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) + (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) + (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Apr 5 16:23:11 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11004638. + IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654 + LenX= 31853654 LenY= 31841332 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -199.596630888599 + DIIS: error= 6.51D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -199.596630888599 IErMin= 1 ErrMin= 6.51D-02 + ErrMax= 6.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-02 BMatP= 6.14D-02 + IDIUse=3 WtCom= 3.49D-01 WtEn= 6.51D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.292 Goal= None Shift= 0.000 + GapD= 0.292 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.10D-03 MaxDP=4.97D-02 OVMax= 2.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -199.605510303196 Delta-E= -0.008879414597 Rises=F Damp=T + DIIS: error= 3.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -199.605510303196 IErMin= 2 ErrMin= 3.14D-02 + ErrMax= 3.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 6.14D-02 + IDIUse=3 WtCom= 6.86D-01 WtEn= 3.14D-01 + Coeff-Com: -0.910D+00 0.191D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.624D+00 0.162D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=1.03D-03 MaxDP=3.39D-02 DE=-8.88D-03 OVMax= 8.81D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -199.614209234543 Delta-E= -0.008698931347 Rises=F Damp=F + DIIS: error= 9.08D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -199.614209234543 IErMin= 3 ErrMin= 9.08D-04 + ErrMax= 9.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.41D-02 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-03 + Coeff-Com: 0.199D+00-0.413D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.197D+00-0.409D+00 0.121D+01 + Gap= 0.266 Goal= None Shift= 0.000 + RMSDP=1.54D-04 MaxDP=7.92D-03 DE=-8.70D-03 OVMax= 4.42D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -199.614233245541 Delta-E= -0.000024010999 Rises=F Damp=F + DIIS: error= 9.49D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -199.614233245541 IErMin= 4 ErrMin= 9.49D-05 + ErrMax= 9.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.09D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.436D-01 0.901D-01-0.304D+00 0.126D+01 + Coeff: -0.436D-01 0.901D-01-0.304D+00 0.126D+01 + Gap= 0.267 Goal= None Shift= 0.000 + RMSDP=2.25D-05 MaxDP=9.30D-04 DE=-2.40D-05 OVMax= 9.80D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -199.614233997199 Delta-E= -0.000000751657 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -199.614233997199 IErMin= 5 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 1.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.590D-02-0.121D-01 0.432D-01-0.246D+00 0.121D+01 + Coeff: 0.590D-02-0.121D-01 0.432D-01-0.246D+00 0.121D+01 + Gap= 0.267 Goal= None Shift= 0.000 + RMSDP=5.65D-06 MaxDP=3.52D-04 DE=-7.52D-07 OVMax= 1.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -199.614234009491 Delta-E= -0.000000012292 Rises=F Damp=F + DIIS: error= 1.67D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -199.614234009491 IErMin= 6 ErrMin= 1.67D-06 + ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-02 0.324D-02-0.112D-01 0.704D-01-0.412D+00 0.135D+01 + Coeff: -0.158D-02 0.324D-02-0.112D-01 0.704D-01-0.412D+00 0.135D+01 + Gap= 0.267 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=8.93D-05 DE=-1.23D-08 OVMax= 2.43D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -199.614234009797 Delta-E= -0.000000000306 Rises=F Damp=F + DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -199.614234009797 IErMin= 7 ErrMin= 1.85D-07 + ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 4.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D-03-0.340D-03 0.113D-02-0.769D-02 0.403D-01-0.172D+00 + Coeff-Com: 0.114D+01 + Coeff: 0.167D-03-0.340D-03 0.113D-02-0.769D-02 0.403D-01-0.172D+00 + Coeff: 0.114D+01 + Gap= 0.267 Goal= None Shift= 0.000 + RMSDP=4.59D-08 MaxDP=1.68D-06 DE=-3.06D-10 OVMax= 2.42D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -199.614234009799 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.35D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -199.614234009799 IErMin= 8 ErrMin= 1.35D-08 + ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-15 BMatP= 2.50D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.334D-04 0.681D-04-0.217D-03 0.150D-02-0.685D-02 0.316D-01 + Coeff-Com: -0.300D+00 0.127D+01 + Coeff: -0.334D-04 0.681D-04-0.217D-03 0.150D-02-0.685D-02 0.316D-01 + Coeff: -0.300D+00 0.127D+01 + Gap= 0.267 Goal= None Shift= 0.000 + RMSDP=1.33D-08 MaxDP=5.18D-07 DE=-2.81D-12 OVMax= 2.13D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -199.614234009799 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.04D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -199.614234009799 IErMin= 9 ErrMin= 2.04D-09 + ErrMax= 2.04D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-17 BMatP= 3.18D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-05 0.215D-05-0.985D-05 0.653D-04-0.534D-03 0.157D-02 + Coeff-Com: 0.681D-02-0.933D-01 0.109D+01 + Coeff: -0.103D-05 0.215D-05-0.985D-05 0.653D-04-0.534D-03 0.157D-02 + Coeff: 0.681D-02-0.933D-01 0.109D+01 + Gap= 0.267 Goal= None Shift= 0.000 + RMSDP=4.37D-10 MaxDP=1.81D-08 DE= 2.27D-13 OVMax= 7.20D-09 + + SCF Done: E(ROHF) = -199.614234010 A.U. after 9 cycles + NFock= 9 Conv=0.44D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.996131892092D+02 PE=-4.790432998427D+02 EE= 7.981587662366D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:23:15 2019, MaxMem= 33554432 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.40D-03 ExpMax= 3.28D+05 ExpMxC= 1.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.88D-05 + Largest core mixing into a valence orbital is 1.28D-05 + Largest valence mixing into a core orbital is 2.88D-05 + Largest core mixing into a valence orbital is 1.28D-05 + Range of M.O.s used for correlation: 2 84 + NBasis= 84 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 83 NOA= 5 NOB= 5 NVA= 78 NVB= 78 + Singles contribution to E2= -0.2348895299D-19 + Leave Link 801 at Fri Apr 5 16:23:17 2019, MaxMem= 33554432 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33099565 + LASXX= 173407 LTotXX= 173407 LenRXX= 173407 + LTotAB= 182538 MaxLAS= 2487925 LenRXY= 2487925 + NonZer= 2663470 LenScr= 4587520 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7248852 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33099565 + LASXX= 173407 LTotXX= 173407 LenRXX= 2487925 + LTotAB= 160629 MaxLAS= 2487925 LenRXY= 160629 + NonZer= 2663470 LenScr= 4587520 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7236074 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7360279585D-03 E2= -0.4408166117D-02 + alpha-beta T2 = 0.3118551353D-01 E2= -0.4581147744D-01 + beta-beta T2 = 0.7360279585D-03 E2= -0.4408166117D-02 + ANorm= 0.1016197604D+01 + E2 = -0.5462780967D-01 EUMP2 = -0.19966886181947D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19961423401D+03 E(PMP2)= -0.19966886182D+03 + Leave Link 804 at Fri Apr 5 16:23:31 2019, MaxMem= 33554432 cpu: 12.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901256. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.66829504D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.0734683D-03 conv= 1.00D-05. + RLE energy= -0.0536582700 + E3= -0.56958923D-02 EROMP3= -0.19967455771D+03 + E4(SDQ)= -0.27298904D-02 ROMP4(SDQ)= -0.19967728760D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.53640752E-01 E(Corr)= -199.66787476 + NORM(A)= 0.10150244D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.8073641D-02 conv= 1.00D-05. + RLE energy= -0.0543469906 + DE(Corr)= -0.59104323E-01 E(CORR)= -199.67333833 Delta=-5.46D-03 + NORM(A)= 0.10159578D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.0935759D-02 conv= 1.00D-05. + RLE energy= -0.0575908565 + DE(Corr)= -0.59500095E-01 E(CORR)= -199.67373410 Delta=-3.96D-04 + NORM(A)= 0.10207605D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.6830888D-02 conv= 1.00D-05. + RLE energy= -0.0625755250 + DE(Corr)= -0.61016532E-01 E(CORR)= -199.67525054 Delta=-1.52D-03 + NORM(A)= 0.10315913D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5932439D-02 conv= 1.00D-05. + RLE energy= -0.0658528133 + DE(Corr)= -0.63559329E-01 E(CORR)= -199.67779334 Delta=-2.54D-03 + NORM(A)= 0.10402754D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0938100D-02 conv= 1.00D-05. + RLE energy= -0.0644709249 + DE(Corr)= -0.65163036E-01 E(CORR)= -199.67939705 Delta=-1.60D-03 + NORM(A)= 0.10364505D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7289710D-04 conv= 1.00D-05. + RLE energy= -0.0645074159 + DE(Corr)= -0.64495315E-01 E(CORR)= -199.67872933 Delta= 6.68D-04 + NORM(A)= 0.10365597D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.5529411D-05 conv= 1.00D-05. + RLE energy= -0.0645169930 + DE(Corr)= -0.64511988E-01 E(CORR)= -199.67874600 Delta=-1.67D-05 + NORM(A)= 0.10365916D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1273522D-05 conv= 1.00D-05. + RLE energy= -0.0645164854 + DE(Corr)= -0.64516765E-01 E(CORR)= -199.67875077 Delta=-4.78D-06 + NORM(A)= 0.10365904D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.9468151D-06 conv= 1.00D-05. + RLE energy= -0.0645164728 + DE(Corr)= -0.64516502E-01 E(CORR)= -199.67875051 Delta= 2.63D-07 + NORM(A)= 0.10365903D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.4291542D-07 conv= 1.00D-05. + RLE energy= -0.0645164618 + DE(Corr)= -0.64516465E-01 E(CORR)= -199.67875047 Delta= 3.69D-08 + NORM(A)= 0.10365902D+01 + CI/CC converged in 11 iterations to DelEn= 3.69D-08 Conv= 1.00D-07 ErrA1= 8.43D-07 Conv= 1.00D-05 + Largest amplitude= 6.56D-02 + Time for triples= 890.31 seconds. + T4(CCSD)= -0.12535567D-02 + T5(CCSD)= 0.57422901D-04 + CCSD(T)= -0.19967994661D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:51:16 2019, MaxMem= 33554432 cpu: 901.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (EG) + (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2G) + (?B) (?B) (?B) (?B) (?B) (T2G) (?B) (T2G) (?A) + (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (EG) (T2G) + (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) + (T2G) (EG) (?B) (?B) (?B) (?B) (T2G) (?B) (?B) + (T2G) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) + (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -49.03177 -3.76773 -2.28221 -2.28221 -2.28221 + Alpha occ. eigenvalues -- -0.25305 + Alpha virt. eigenvalues -- 0.01361 0.01361 0.01361 0.02406 0.04278 + Alpha virt. eigenvalues -- 0.04278 0.04278 0.06697 0.06697 0.06697 + Alpha virt. eigenvalues -- 0.06697 0.06697 0.13478 0.13478 0.13478 + Alpha virt. eigenvalues -- 0.13916 0.19583 0.19583 0.19583 0.19583 + Alpha virt. eigenvalues -- 0.19583 0.19583 0.19583 0.27898 0.27898 + Alpha virt. eigenvalues -- 0.27898 0.27898 0.27898 0.39172 0.39172 + Alpha virt. eigenvalues -- 0.39172 0.51738 0.57330 0.57330 0.57330 + Alpha virt. eigenvalues -- 0.57330 0.57330 0.57330 0.57330 0.57330 + Alpha virt. eigenvalues -- 0.57330 0.72941 0.72941 0.72941 0.72941 + Alpha virt. eigenvalues -- 0.72941 0.72941 0.72941 0.74153 0.74153 + Alpha virt. eigenvalues -- 0.74153 0.74153 0.74153 1.08819 1.08819 + Alpha virt. eigenvalues -- 1.08819 1.57765 1.57765 1.57765 1.57765 + Alpha virt. eigenvalues -- 1.57765 1.72976 1.72976 1.72976 1.72976 + Alpha virt. eigenvalues -- 1.72976 1.72976 1.72976 1.72976 1.72976 + Alpha virt. eigenvalues -- 1.83024 1.83024 1.83024 1.83024 1.83024 + Alpha virt. eigenvalues -- 1.83024 1.83024 3.82104 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -49.03177 -3.76773 -2.28221 -2.28221 -2.28221 + 1 1 Mg 1S 1.00047 -0.25370 0.00000 0.00000 0.00000 + 2 2S -0.00346 0.62949 0.00000 0.00000 0.00000 + 3 3S -0.00165 -0.42495 0.00000 0.00000 0.00000 + 4 4S -0.00048 0.01639 0.00000 0.00000 0.00000 + 5 5S 0.00046 -0.01004 0.00000 0.00000 0.00000 + 6 6S -0.00022 0.00393 0.00000 0.00000 0.00000 + 7 7S 0.00005 -0.00084 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 1.00176 + 9 8PY 0.00000 0.00000 1.00176 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 1.00176 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 -0.01074 + 12 9PY 0.00000 0.00000 -0.01074 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 -0.01074 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00712 + 15 10PY 0.00000 0.00000 0.00712 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00712 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 -0.00170 + 18 11PY 0.00000 0.00000 -0.00170 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 -0.00170 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00064 + 21 12PY 0.00000 0.00000 0.00064 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00064 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 24 13PY 0.00000 0.00000 -0.00013 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.25305 0.01361 0.01361 0.01361 0.02406 + 1 1 Mg 1S 0.04889 0.00000 0.00000 0.00000 -0.01150 + 2 2S -0.12978 0.00000 0.00000 0.00000 0.02008 + 3 3S 0.26196 0.00000 0.00000 0.00000 -0.07944 + 4 4S 0.32337 0.00000 0.00000 0.00000 -0.29864 + 5 5S 0.55516 0.00000 0.00000 0.00000 0.64461 + 6 6S 0.25710 0.00000 0.00000 0.00000 -1.75909 + 7 7S 0.00195 0.00000 0.00000 0.00000 1.91957 + 8 8PX 0.00000 0.00000 0.00000 -0.03240 0.00000 + 9 8PY 0.00000 0.00000 -0.03240 0.00000 0.00000 + 10 8PZ 0.00000 -0.03240 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.03104 0.00000 + 12 9PY 0.00000 0.00000 0.03104 0.00000 0.00000 + 13 9PZ 0.00000 0.03104 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 -0.01135 0.00000 + 15 10PY 0.00000 0.00000 -0.01135 0.00000 0.00000 + 16 10PZ 0.00000 -0.01135 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.23954 0.00000 + 18 11PY 0.00000 0.00000 0.23954 0.00000 0.00000 + 19 11PZ 0.00000 0.23954 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 -0.19533 0.00000 + 21 12PY 0.00000 0.00000 -0.19533 0.00000 0.00000 + 22 12PZ 0.00000 -0.19533 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 1.03935 0.00000 + 24 13PY 0.00000 0.00000 1.03935 0.00000 0.00000 + 25 13PZ 0.00000 1.03935 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.04278 0.04278 0.04278 0.06697 0.06697 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX -0.08411 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 -0.08411 0.00000 0.00000 + 10 8PZ 0.00000 -0.08411 0.00000 0.00000 0.00000 + 11 9PX -0.01391 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 -0.01391 0.00000 0.00000 + 13 9PZ 0.00000 -0.01391 0.00000 0.00000 0.00000 + 14 10PX 0.32822 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.32822 0.00000 0.00000 + 16 10PZ 0.00000 0.32822 0.00000 0.00000 0.00000 + 17 11PX -0.30766 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 -0.30766 0.00000 0.00000 + 19 11PZ 0.00000 -0.30766 0.00000 0.00000 0.00000 + 20 12PX 1.43670 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 1.43670 0.00000 0.00000 + 22 12PZ 0.00000 1.43670 0.00000 0.00000 0.00000 + 23 13PX -0.95423 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 -0.95423 0.00000 0.00000 + 25 13PZ 0.00000 -0.95423 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 -0.11583 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00659 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.11602 + 31 15D 0 0.00000 0.00000 0.00000 0.10460 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 -0.00595 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.10476 + 36 16D 0 0.00000 0.00000 0.00000 -0.02542 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00145 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.02546 + 41 17D 0 0.00000 0.00000 0.00000 1.02214 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 -0.05816 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 1.02380 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V + Eigenvalues -- 0.06697 0.06697 0.06697 0.13478 0.13478 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 -0.10525 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 -0.10525 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.23206 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.23206 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 -0.51600 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 -0.51600 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 2.39368 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 2.39368 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 -2.34045 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 -2.34045 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.68506 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.68506 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 -0.00659 0.00000 0.00000 + 27 14D+1 -0.11602 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 -0.11602 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 -0.11583 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00595 0.00000 0.00000 + 32 15D+1 0.10476 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.10476 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.10460 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 -0.00145 0.00000 0.00000 + 37 16D+1 -0.02546 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 -0.02546 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 -0.02542 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.05816 0.00000 0.00000 + 42 17D+1 1.02380 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 1.02380 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 1.02214 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T1U)--V (A1G)--V V V V + Eigenvalues -- 0.13478 0.13916 0.19583 0.19583 0.19583 + 1 1 Mg 1S 0.00000 -0.02209 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.09773 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.06763 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.82022 0.00000 0.00000 0.00000 + 5 5S 0.00000 -4.09704 0.00000 0.00000 0.00000 + 6 6S 0.00000 4.74313 0.00000 0.00000 0.00000 + 7 7S 0.00000 -1.62022 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ -0.10525 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.23206 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ -0.51600 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 2.39368 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ -2.34045 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.68506 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.11059 + 47 18F+1 0.00000 0.00000 0.00000 -0.08130 0.00000 + 48 18F-1 0.00000 0.00000 0.06108 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.03113 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 -0.08117 0.00000 + 52 18F-3 0.00000 0.00000 -0.09730 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.04775 + 54 19F+1 0.00000 0.00000 0.00000 0.03511 0.00000 + 55 19F-1 0.00000 0.00000 -0.02638 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.01344 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.03505 0.00000 + 59 19F-3 0.00000 0.00000 0.04201 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.99488 + 61 20F+1 0.00000 0.00000 0.00000 0.73140 0.00000 + 62 20F-1 0.00000 0.00000 -0.54954 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.28009 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.73027 0.00000 + 66 20F-3 0.00000 0.00000 0.87535 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (A2U)--V V V V (EG)--V + Eigenvalues -- 0.19583 0.19583 0.19583 0.19583 0.27898 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 1.62100 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 -0.03015 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 -0.85437 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.01589 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.31776 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 -0.00591 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 -0.39971 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00743 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.03113 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.08117 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 -0.09730 0.00000 + 49 18F+2 0.00000 -0.11059 0.00000 0.00000 0.00000 + 50 18F-2 -0.11489 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 -0.08130 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 -0.06108 0.00000 + 53 19F 0 0.00000 -0.01344 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 -0.03505 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.04201 0.00000 + 56 19F+2 0.00000 0.04775 0.00000 0.00000 0.00000 + 57 19F-2 0.04961 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.03511 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.02638 0.00000 + 60 20F 0 0.00000 -0.28009 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 -0.73027 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.87535 0.00000 + 63 20F+2 0.00000 0.99488 0.00000 0.00000 0.00000 + 64 20F-2 1.03356 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.73140 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.54954 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V + Eigenvalues -- 0.27898 0.27898 0.27898 0.27898 0.39172 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.24242 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.43506 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 -2.99589 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 3.59327 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 -1.76561 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.38873 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.03015 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 1.62128 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 1.62128 0.00000 0.00000 + 29 14D+2 1.62100 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 1.62128 0.00000 + 31 15D 0 -0.01589 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 -0.85452 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 -0.85452 0.00000 0.00000 + 34 15D+2 -0.85437 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 -0.85452 0.00000 + 36 16D 0 0.00591 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.31782 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.31782 0.00000 0.00000 + 39 16D+2 0.31776 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.31782 0.00000 + 41 17D 0 -0.00743 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 -0.39978 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 -0.39978 0.00000 0.00000 + 44 17D+2 -0.39971 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 -0.39978 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T1U)--V (T1U)--V (A1G)--V (T2G)--V V + Eigenvalues -- 0.39172 0.39172 0.51738 0.57330 0.57330 + 1 1 Mg 1S 0.00000 0.00000 -0.08036 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.05847 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.74824 0.00000 0.00000 + 4 4S 0.00000 0.00000 -4.81708 0.00000 0.00000 + 5 5S 0.00000 0.00000 7.03433 0.00000 0.00000 + 6 6S 0.00000 0.00000 -3.86531 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.90123 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.24242 0.00000 0.00000 0.00000 + 10 8PZ 0.24242 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.43506 0.00000 0.00000 0.00000 + 13 9PZ 0.43506 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 -2.99589 0.00000 0.00000 0.00000 + 16 10PZ -2.99589 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 3.59327 0.00000 0.00000 0.00000 + 19 11PZ 3.59327 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 -1.76561 0.00000 0.00000 0.00000 + 22 12PZ -1.76561 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.38873 0.00000 0.00000 0.00000 + 25 13PZ 0.38873 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 -0.02383 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 -0.12840 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 -0.12229 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.04013 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.06090 + 76 22G 0 0.00000 0.00000 0.00000 0.18531 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.99843 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.95096 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 -0.31208 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.47356 + 41 42 43 44 45 + V V V V (T2G)--V + Eigenvalues -- 0.57330 0.57330 0.57330 0.57330 0.57330 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.11176 + 68 21G+1 0.00000 0.00000 0.04159 0.00000 0.00000 + 69 21G-1 -0.01050 -0.13621 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.04158 + 71 21G-2 0.00000 0.00000 0.00000 -0.06090 0.00000 + 72 21G+3 0.00000 0.00000 -0.13013 0.00000 0.00000 + 73 21G-3 -0.13621 0.01050 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.06667 + 75 21G-4 0.00000 0.00000 0.00000 -0.12229 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.86906 + 77 22G+1 0.00000 0.00000 -0.32343 0.00000 0.00000 + 78 22G-1 0.08167 1.05921 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 -0.32335 + 80 22G-2 0.00000 0.00000 0.00000 0.47356 0.00000 + 81 22G+3 0.00000 0.00000 1.01192 0.00000 0.00000 + 82 22G-3 1.05921 -0.08167 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 -0.51844 + 84 22G-4 0.00000 0.00000 0.00000 0.95096 0.00000 + 46 47 48 49 50 + V (T2G)--V V (A2U)--V V + Eigenvalues -- 0.57330 0.57330 0.72941 0.72941 0.72941 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.44516 + 47 18F+1 0.00000 0.00000 1.11662 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 1.24307 + 50 18F-2 0.00000 0.00000 0.00000 1.32037 0.00000 + 51 18F+3 0.00000 0.00000 0.70466 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.10701 + 54 19F+1 0.00000 0.00000 -0.26842 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 -0.29881 + 57 19F-2 0.00000 0.00000 0.00000 -0.31740 0.00000 + 58 19F+3 0.00000 0.00000 -0.16939 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.12719 + 61 20F+1 0.00000 0.00000 -0.31903 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 -0.35516 + 64 20F-2 0.00000 0.00000 0.00000 -0.37725 0.00000 + 65 20F+3 0.00000 0.00000 -0.20133 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 -0.07487 0.00000 0.00000 0.00000 + 68 21G+1 -0.13013 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 -0.02120 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 -0.04159 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 -0.11229 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.58223 0.00000 0.00000 0.00000 + 77 22G+1 1.01192 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.16486 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.32343 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.87317 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + V V V V (EG)--V + Eigenvalues -- 0.72941 0.72941 0.72941 0.72941 0.74153 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 -1.77569 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.36483 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 2.44796 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 -0.50296 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.37726 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.07751 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.22552 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.04633 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 1.24307 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 -0.70466 0.00000 + 48 18F-1 1.31612 0.00000 -0.10591 0.00000 0.00000 + 49 18F+2 0.00000 0.44516 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 1.11662 0.00000 + 52 18F-3 0.10591 0.00000 1.31612 0.00000 0.00000 + 53 19F 0 0.00000 -0.29881 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.16939 0.00000 + 55 19F-1 -0.31637 0.00000 0.02546 0.00000 0.00000 + 56 19F+2 0.00000 -0.10701 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 -0.26842 0.00000 + 59 19F-3 -0.02546 0.00000 -0.31637 0.00000 0.00000 + 60 20F 0 0.00000 -0.35516 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.20133 0.00000 + 62 20F-1 -0.37603 0.00000 0.03026 0.00000 0.00000 + 63 20F+2 0.00000 -0.12719 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 -0.31903 0.00000 + 66 20F-3 -0.03026 0.00000 -0.37603 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V + Eigenvalues -- 0.74153 0.74153 0.74153 0.74153 1.08819 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.15500 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 -2.80517 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 4.06637 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 -2.64912 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 1.04753 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 -0.22053 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 -0.36483 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 -1.81278 0.00000 + 28 14D-1 0.00000 0.00000 -1.81278 0.00000 0.00000 + 29 14D+2 -1.77569 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 -1.81278 0.00000 0.00000 0.00000 + 31 15D 0 0.50296 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 2.49910 0.00000 + 33 15D-1 0.00000 0.00000 2.49910 0.00000 0.00000 + 34 15D+2 2.44796 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 2.49910 0.00000 0.00000 0.00000 + 36 16D 0 -0.07751 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 -0.38514 0.00000 + 38 16D-1 0.00000 0.00000 -0.38514 0.00000 0.00000 + 39 16D+2 -0.37726 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 -0.38514 0.00000 0.00000 0.00000 + 41 17D 0 0.04633 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.23023 0.00000 + 43 17D-1 0.00000 0.00000 0.23023 0.00000 0.00000 + 44 17D+2 0.22552 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.23023 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + (T1U)--V (T1U)--V (EG)--V (T2G)--V (T2G)--V + Eigenvalues -- 1.08819 1.08819 1.57765 1.57765 1.57765 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.15500 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.15500 0.00000 0.00000 0.00000 + 11 9PX -2.80517 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 -2.80517 0.00000 0.00000 0.00000 + 14 10PX 4.06637 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 4.06637 0.00000 0.00000 0.00000 + 17 11PX -2.64912 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 -2.64912 0.00000 0.00000 0.00000 + 20 12PX 1.04753 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 1.04753 0.00000 0.00000 0.00000 + 23 13PX -0.22053 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 -0.22053 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 -0.02404 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 -1.54964 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 -1.54945 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 -1.54964 0.00000 + 31 15D 0 0.00000 0.00000 0.05454 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 3.51562 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 3.51520 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 3.51562 0.00000 + 36 16D 0 0.00000 0.00000 -0.04047 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 -2.60849 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 -2.60817 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 -2.60849 0.00000 + 41 17D 0 0.00000 0.00000 0.00230 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.14793 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.14791 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.14793 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + (T2G)--V (EG)--V V V V + Eigenvalues -- 1.57765 1.57765 1.72976 1.72976 1.72976 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 -1.54945 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 -1.54964 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.02404 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 3.51520 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 3.51562 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 -0.05454 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 -2.60817 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 -2.60849 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.04047 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.14791 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.14793 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 -0.00230 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.50974 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 1.06121 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.15922 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 1.03346 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.44911 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 1.14128 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 -0.20651 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.42993 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 -0.06450 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 -0.41868 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.18195 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 -0.46236 0.00000 0.00000 + 71 72 73 74 75 + V (T2G)--V V V (T2G)--V + Eigenvalues -- 1.72976 1.72976 1.72976 1.72976 1.72976 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 -0.70257 0.00000 0.00000 -0.07662 + 68 21G+1 0.00000 0.00000 1.03346 0.00000 0.00000 + 69 21G-1 -0.44911 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 -0.09578 0.00000 0.00000 1.14812 + 71 21G-2 0.00000 0.00000 0.00000 1.14128 0.00000 + 72 21G+3 0.00000 0.00000 -0.50974 0.00000 0.00000 + 73 21G-3 1.06121 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.90834 0.00000 0.00000 0.06179 + 75 21G-4 0.00000 0.00000 0.00000 -0.15922 0.00000 + 76 22G 0 0.00000 0.28463 0.00000 0.00000 0.03104 + 77 22G+1 0.00000 0.00000 -0.41868 0.00000 0.00000 + 78 22G-1 0.18195 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.03880 0.00000 0.00000 -0.46514 + 80 22G-2 0.00000 0.00000 0.00000 -0.46236 0.00000 + 81 22G+3 0.00000 0.00000 0.20651 0.00000 0.00000 + 82 22G-3 -0.42993 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 -0.36799 0.00000 0.00000 -0.02503 + 84 22G-4 0.00000 0.00000 0.00000 0.06450 0.00000 + 76 77 78 79 80 + (T2G)--V V (A2U)--V V V + Eigenvalues -- 1.72976 1.83024 1.83024 1.83024 1.83024 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 -1.12828 0.00000 -0.12336 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.24805 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 -1.13500 0.00000 0.00000 + 51 18F+3 0.00000 0.12336 0.00000 -1.12828 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 -1.10756 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 1.59213 0.00000 0.17408 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.35003 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 1.60162 0.00000 0.00000 + 58 19F+3 0.00000 -0.17408 0.00000 1.59213 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 1.56290 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.19918 0.00000 0.02178 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.04379 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.20036 0.00000 0.00000 + 65 20F+3 0.00000 -0.02178 0.00000 0.19918 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.19552 + 67 21G 0 0.91016 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.02272 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.70637 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.36873 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 -0.00921 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 -0.28617 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + V V V (A1G)--V + Eigenvalues -- 1.83024 1.83024 1.83024 3.82104 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.08287 + 2 2S 0.00000 0.00000 0.00000 2.71644 + 3 3S 0.00000 0.00000 0.00000 3.55641 + 4 4S 0.00000 0.00000 0.00000 3.09973 + 5 5S 0.00000 0.00000 0.00000 -3.22492 + 6 6S 0.00000 0.00000 0.00000 1.55701 + 7 7S 0.00000 0.00000 0.00000 -0.36148 + 8 8PX 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 -1.07950 0.00000 -0.35058 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 -1.10756 0.00000 0.00000 + 49 18F+2 0.35058 0.00000 -1.07950 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.24805 0.00000 0.00000 + 53 19F 0 1.52330 0.00000 0.49471 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 1.56290 0.00000 0.00000 + 56 19F+2 -0.49471 0.00000 1.52330 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 -0.35003 0.00000 0.00000 + 60 20F 0 0.19056 0.00000 0.06189 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.19552 0.00000 0.00000 + 63 20F+2 -0.06189 0.00000 0.19056 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 -0.04379 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.06769 + 2 2S -0.16951 0.41311 + 3 3S 0.11897 -0.30150 0.24921 + 4 4S 0.01117 -0.03165 0.07775 0.10484 + 5 5S 0.03015 -0.07837 0.14969 0.17936 0.30830 + 6 6S 0.01135 -0.03089 0.06568 0.08320 0.14269 + 7 7S 0.00036 -0.00078 0.00087 0.00062 0.00109 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.06612 + 7 7S 0.00050 0.00000 + 8 8PX 0.00000 0.00000 1.00353 + 9 8PY 0.00000 0.00000 0.00000 1.00353 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.00353 + 11 9PX 0.00000 0.00000 -0.01076 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.01076 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01076 + 14 10PX 0.00000 0.00000 0.00713 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00713 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00713 + 17 11PX 0.00000 0.00000 -0.00170 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00170 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00170 + 20 12PX 0.00000 0.00000 0.00064 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00064 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00064 + 23 13PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00013 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.00012 + 12 9PY 0.00000 0.00012 + 13 9PZ 0.00000 0.00000 0.00012 + 14 10PX -0.00008 0.00000 0.00000 0.00005 + 15 10PY 0.00000 -0.00008 0.00000 0.00000 0.00005 + 16 10PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 17 11PX 0.00002 0.00000 0.00000 -0.00001 0.00000 + 18 11PY 0.00000 0.00002 0.00000 0.00000 -0.00001 + 19 11PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 20 12PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.00005 + 17 11PX 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 + 19 11PZ -0.00001 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.00000 + 22 12PZ 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00000 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.06769 + 2 2S -0.16951 0.41311 + 3 3S 0.11897 -0.30150 0.24921 + 4 4S 0.01117 -0.03165 0.07775 0.10484 + 5 5S 0.03015 -0.07837 0.14969 0.17936 0.30830 + 6 6S 0.01135 -0.03089 0.06568 0.08320 0.14269 + 7 7S 0.00036 -0.00078 0.00087 0.00062 0.00109 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.06612 + 7 7S 0.00050 0.00000 + 8 8PX 0.00000 0.00000 1.00353 + 9 8PY 0.00000 0.00000 0.00000 1.00353 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.00353 + 11 9PX 0.00000 0.00000 -0.01076 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.01076 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01076 + 14 10PX 0.00000 0.00000 0.00713 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00713 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00713 + 17 11PX 0.00000 0.00000 -0.00170 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00170 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00170 + 20 12PX 0.00000 0.00000 0.00064 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00064 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00064 + 23 13PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00013 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.00012 + 12 9PY 0.00000 0.00012 + 13 9PZ 0.00000 0.00000 0.00012 + 14 10PX -0.00008 0.00000 0.00000 0.00005 + 15 10PY 0.00000 -0.00008 0.00000 0.00000 0.00005 + 16 10PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 17 11PX 0.00002 0.00000 0.00000 -0.00001 0.00000 + 18 11PY 0.00000 0.00002 0.00000 0.00000 -0.00001 + 19 11PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 20 12PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.00005 + 17 11PX 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 + 19 11PZ -0.00001 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.00000 + 22 12PZ 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00000 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Mg 1S 2.13537 + 2 2S -0.08274 0.82622 + 3 3S -0.05668 0.53819 0.49842 + 4 4S 0.00137 -0.02281 -0.09279 0.20968 + 5 5S 0.00216 -0.03459 -0.11714 0.32547 0.61661 + 6 6S 0.00045 -0.00772 -0.03023 0.11152 0.25399 + 7 7S 0.00001 -0.00009 -0.00019 0.00046 0.00126 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.13223 + 7 7S 0.00083 0.00001 + 8 8PX 0.00000 0.00000 2.00706 + 9 8PY 0.00000 0.00000 0.00000 2.00706 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 2.00706 + 11 9PX 0.00000 0.00000 -0.00645 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.00645 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00645 + 14 10PX 0.00000 0.00000 0.00317 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00317 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00317 + 17 11PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00033 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 + 20 12PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00005 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.00023 + 12 9PY 0.00000 0.00023 + 13 9PZ 0.00000 0.00000 0.00023 + 14 10PX -0.00013 0.00000 0.00000 0.00010 + 15 10PY 0.00000 -0.00013 0.00000 0.00000 0.00010 + 16 10PZ 0.00000 0.00000 -0.00013 0.00000 0.00000 + 17 11PX 0.00002 0.00000 0.00000 -0.00002 0.00000 + 18 11PY 0.00000 0.00002 0.00000 0.00000 -0.00002 + 19 11PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.00010 + 17 11PX 0.00000 0.00001 + 18 11PY 0.00000 0.00000 0.00001 + 19 11PZ -0.00002 0.00000 0.00000 0.00001 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.00000 + 22 12PZ 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00000 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Mg 1S 1.99994 0.99997 0.99997 0.00000 + 2 2S 1.21647 0.60823 0.60823 0.00000 + 3 3S 0.73958 0.36979 0.36979 0.00000 + 4 4S 0.53290 0.26645 0.26645 0.00000 + 5 5S 1.04776 0.52388 0.52388 0.00000 + 6 6S 0.46107 0.23054 0.23054 0.00000 + 7 7S 0.00229 0.00114 0.00114 0.00000 + 8 8PX 2.00349 1.00175 1.00175 0.00000 + 9 8PY 2.00349 1.00175 1.00175 0.00000 + 10 8PZ 2.00349 1.00175 1.00175 0.00000 + 11 9PX -0.00633 -0.00317 -0.00317 0.00000 + 12 9PY -0.00633 -0.00317 -0.00317 0.00000 + 13 9PZ -0.00633 -0.00317 -0.00317 0.00000 + 14 10PX 0.00312 0.00156 0.00156 0.00000 + 15 10PY 0.00312 0.00156 0.00156 0.00000 + 16 10PZ 0.00312 0.00156 0.00156 0.00000 + 17 11PX -0.00033 -0.00017 -0.00017 0.00000 + 18 11PY -0.00033 -0.00017 -0.00017 0.00000 + 19 11PZ -0.00033 -0.00017 -0.00017 0.00000 + 20 12PX 0.00005 0.00002 0.00002 0.00000 + 21 12PY 0.00005 0.00002 0.00002 0.00000 + 22 12PZ 0.00005 0.00002 0.00002 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Mg 12.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Mg 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Mg 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Mg 0.000000 0.000000 + Electronic spatial extent (au): = 29.6146 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.2775 YY= -13.2775 ZZ= -13.2775 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.8444 YYYY= -41.8444 ZZZZ= -41.8444 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.9481 XXZZ= -13.9481 YYZZ= -13.9481 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-4.790432998147D+02 KE= 1.996131892092D+02 + Symmetry AG KE= 1.531070101760D+02 + Symmetry B1G KE= 1.014639372848D-60 + Symmetry B2G KE= 1.076570107962D-60 + Symmetry B3G KE= 9.417034322379D-61 + Symmetry AU KE= 1.889126195635D-61 + Symmetry B1U KE= 1.550205967773D+01 + Symmetry B2U KE= 1.550205967773D+01 + Symmetry B3U KE= 1.550205967773D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -49.031767 67.274528 + 2 (A1G)--O -3.767730 8.743376 + 3 (T1U)--O -2.282209 7.751030 + 4 (T1U)--O -2.282209 7.751030 + 5 (T1U)--O -2.282209 7.751030 + 6 (A1G)--O -0.253054 0.535601 + 7 (T1U)--V 0.013609 0.031278 + 8 (T1U)--V 0.013609 0.031278 + 9 (T1U)--V 0.013609 0.031278 + 10 (A1G)--V 0.024061 0.049801 + 11 (T1U)--V 0.042783 0.135547 + 12 (T1U)--V 0.042783 0.135547 + 13 (T1U)--V 0.042783 0.135547 + 14 (EG)--V 0.066971 0.069934 + 15 (T2G)--V 0.066971 0.069934 + 16 (T2G)--V 0.066971 0.069934 + 17 (T2G)--V 0.066971 0.069934 + 18 (EG)--V 0.066971 0.069934 + 19 (T1U)--V 0.134782 0.302473 + 20 (T1U)--V 0.134782 0.302473 + 21 (T1U)--V 0.134782 0.302473 + 22 (A1G)--V 0.139161 0.287103 + 23 V 0.195830 0.200750 + 24 V 0.195830 0.200750 + 25 V 0.195830 0.200750 + 26 (A2U)--V 0.195830 0.200750 + 27 V 0.195830 0.200750 + 28 V 0.195830 0.200750 + 29 V 0.195830 0.200750 + 30 (EG)--V 0.278978 0.345398 + 31 (EG)--V 0.278978 0.345398 + 32 (T2G)--V 0.278978 0.345398 + 33 (T2G)--V 0.278978 0.345398 + 34 (T2G)--V 0.278978 0.345398 + 35 (T1U)--V 0.391718 0.782772 + 36 (T1U)--V 0.391718 0.782772 + 37 (T1U)--V 0.391718 0.782772 + 38 (A1G)--V 0.517380 1.357991 + 39 (T2G)--V 0.573297 0.590375 + 40 V 0.573297 0.590375 + 41 V 0.573297 0.590375 + 42 V 0.573297 0.590375 + 43 V 0.573297 0.590375 + 44 V 0.573297 0.590375 + 45 (T2G)--V 0.573297 0.590375 + 46 V 0.573297 0.590375 + 47 (T2G)--V 0.573297 0.590375 + 48 V 0.729407 0.800910 + 49 (A2U)--V 0.729407 0.800910 + 50 V 0.729407 0.800910 + 51 V 0.729407 0.800910 + 52 V 0.729407 0.800910 + 53 V 0.729407 0.800910 + 54 V 0.729407 0.800910 + 55 (EG)--V 0.741532 0.920264 + 56 (EG)--V 0.741532 0.920264 + 57 (T2G)--V 0.741532 0.920264 + 58 (T2G)--V 0.741532 0.920264 + 59 (T2G)--V 0.741532 0.920264 + 60 (T1U)--V 1.088185 2.126712 + 61 (T1U)--V 1.088185 2.126712 + 62 (T1U)--V 1.088185 2.126712 + 63 (EG)--V 1.577652 2.069214 + 64 (T2G)--V 1.577652 2.069214 + 65 (T2G)--V 1.577652 2.069214 + 66 (T2G)--V 1.577652 2.069214 + 67 (EG)--V 1.577652 2.069214 + 68 V 1.729760 1.884968 + 69 V 1.729760 1.884968 + 70 V 1.729760 1.884968 + 71 V 1.729760 1.884968 + 72 (T2G)--V 1.729760 1.884968 + 73 V 1.729760 1.884968 + 74 V 1.729760 1.884968 + 75 (T2G)--V 1.729760 1.884968 + 76 (T2G)--V 1.729760 1.884968 + 77 V 1.830238 2.136459 + 78 (A2U)--V 1.830238 2.136459 + 79 V 1.830238 2.136459 + 80 V 1.830238 2.136459 + 81 V 1.830238 2.136459 + 82 V 1.830238 2.136459 + 83 V 1.830238 2.136459 + 84 (A1G)--V 3.821036 9.410265 + Total kinetic energy from orbitals= 1.996131892092D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Mg(25) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:51:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\Mg1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + \\G2\\0,1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.614234\MP2= + -199.6688618\MP3=-199.6745577\PUHF=-199.614234\PMP2-0=-199.6688618\MP4 + SDQ=-199.6772876\CCSD=-199.6787505\CCSD(T)=-199.6799466\RMSD=4.368e-10 + \PG=OH [O(Mg1)]\\@ + + + THERE ONCE WAS A GIRL NAMED IRENE, + WHO LIVED ON DISTILLED KEROSENE, + BUT SHE STARTED ABSORBIN' + A NEW HYDROCARBON, + AND SINCE THEN HAS NEVER BENZENE. + Job cpu time: 0 days 0 hours 15 minutes 20.1 seconds. + File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:51:16 2019. diff --git a/G09/Small_core/Atoms/avqz/N.g09_zmat b/G09/Small_core/Atoms/avqz/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Small_core/Atoms/avqz/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Small_core/Atoms/avqz/N.inp b/G09/Small_core/Atoms/avqz/N.inp new file mode 100644 index 0000000..7bb0a7a --- /dev/null +++ b/G09/Small_core/Atoms/avqz/N.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Small_core/Atoms/avqz/N.out b/G09/Small_core/Atoms/avqz/N.out new file mode 100644 index 0000000..ca5450d --- /dev/null +++ b/G09/Small_core/Atoms/avqz/N.out @@ -0,0 +1,4298 @@ + Entering Gaussian System, Link 0=g09 + Input=N.inp + Output=N.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34984.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34985. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:51:16 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + N + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 14 + AtmWgt= 14.0030740 + NucSpn= 2 + AtZEff= 0.0000000 + NQMom= 2.0440000 + NMagM= 0.4037610 + AtZNuc= 7.0000000 + Leave Link 101 at Fri Apr 5 16:51:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry N(4) + Framework group OH[O(N)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 16:51:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 38 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4584000000D+05 0.1534988599D-03 + 0.6868000000D+04 0.1179826628D-02 + 0.1563000000D+04 0.6207746267D-02 + 0.4424000000D+03 0.2538092332D-01 + 0.1443000000D+03 0.8650277680D-01 + 0.5218000000D+02 0.2266189482D+00 + 0.2034000000D+02 0.4355021992D+00 + 0.8381000000D+01 0.3465592023D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6868000000D+04 -0.1039792478D-04 + 0.4424000000D+03 -0.4736517491D-03 + 0.1443000000D+03 -0.2102474955D-02 + 0.5218000000D+02 -0.2306147530D-01 + 0.2034000000D+02 -0.9676852612D-01 + 0.8381000000D+01 -0.4376637933D+00 + 0.3529000000D+01 -0.5056218861D+00 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1054000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4118000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1552000000D+00 0.1000000000D+01 + Atom N1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.5464000000D-01 0.1000000000D+01 + Atom N1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.4933000000D+02 0.3112609737D-01 + 0.1137000000D+02 0.2135566435D+00 + 0.3435000000D+01 0.8383625589D+00 + Atom N1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1182000000D+01 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.4173000000D+00 0.1000000000D+01 + Atom N1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+00 0.1000000000D+01 + Atom N1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.2837000000D+01 0.1000000000D+01 + Atom N1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.9680000000D+00 0.1000000000D+01 + Atom N1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.3350000000D+00 0.1000000000D+01 + Atom N1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 + 0.1110000000D+00 0.1000000000D+01 + Atom N1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 + 0.2027000000D+01 0.1000000000D+01 + Atom N1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.6850000000D+00 0.1000000000D+01 + Atom N1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 + 0.2450000000D+00 0.1000000000D+01 + Atom N1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 + 0.1427000000D+01 0.1000000000D+01 + Atom N1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 + 0.5590000000D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 14 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 80 basis functions, 124 primitive gaussians, 105 cartesian basis functions + 5 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:51:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 4.49D-02 NBF= 20 8 8 8 3 11 11 11 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11 + Leave Link 302 at Fri Apr 5 16:51:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:51:17 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.40D-02 ExpMax= 4.58D+04 ExpMxC= 4.42D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.1553824528102 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) + (EG) (T1U) (T1U) (T1U) (A1G) (A2U) (?A) (?A) (?A) + (?A) (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (T1U) + (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) + (T1G) (T1G) (T1G) (A1G) (?A) (?A) (A2U) (?A) (?A) + (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) + (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G) + (T1G) (T1G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) + (EG) (EG) (T2G) (T2G) (T2G) (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Apr 5 16:51:18 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9851027. + IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206 + LenX= 32147206 LenY= 32135740 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.3730221694325 + DIIS: error= 7.49D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.3730221694325 IErMin= 1 ErrMin= 7.49D-02 + ErrMax= 7.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 1.04D-01 + IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.277 Goal= None Shift= 0.000 + GapD= 0.277 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.25D-03 MaxDP=5.12D-02 OVMax= 1.49D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -54.3805825920650 Delta-E= -0.007560422632 Rises=F Damp=T + DIIS: error= 3.41D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.3805825920650 IErMin= 2 ErrMin= 3.41D-02 + ErrMax= 3.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 1.04D-01 + IDIUse=3 WtCom= 6.59D-01 WtEn= 3.41D-01 + Coeff-Com: -0.357D+00 0.136D+01 + Coeff-En: 0.347D+00 0.653D+00 + Coeff: -0.117D+00 0.112D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.37D-03 MaxDP=7.12D-02 DE=-7.56D-03 OVMax= 1.98D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -54.3699836521696 Delta-E= 0.010598939895 Rises=F Damp=F + DIIS: error= 3.43D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -54.3805825920650 IErMin= 2 ErrMin= 3.41D-02 + ErrMax= 3.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 2.54D-02 + IDIUse=3 WtCom= 6.57D-01 WtEn= 3.43D-01 + Coeff-Com: -0.426D+00 0.830D+00 0.595D+00 + Coeff-En: 0.000D+00 0.603D+00 0.397D+00 + Coeff: -0.280D+00 0.752D+00 0.527D+00 + Gap= 0.246 Goal= None Shift= 0.000 + RMSDP=1.83D-03 MaxDP=5.47D-02 DE= 1.06D-02 OVMax= 1.07D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -54.3987335710992 Delta-E= -0.028749918930 Rises=F Damp=F + DIIS: error= 6.70D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.3987335710992 IErMin= 4 ErrMin= 6.70D-03 + ErrMax= 6.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-04 BMatP= 1.97D-02 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.70D-02 + Coeff-Com: -0.205D+00 0.382D+00 0.158D+00 0.665D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.191D+00 0.357D+00 0.147D+00 0.687D+00 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=2.20D-04 MaxDP=7.83D-03 DE=-2.87D-02 OVMax= 1.32D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -54.3997990127371 Delta-E= -0.001065441638 Rises=F Damp=F + DIIS: error= 3.97D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.3997990127371 IErMin= 5 ErrMin= 3.97D-03 + ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 9.92D-04 + IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 + Coeff-Com: -0.518D-01 0.105D+00 0.246D-01-0.577D+00 0.150D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.498D-01 0.101D+00 0.236D-01-0.554D+00 0.148D+01 + Gap= 0.232 Goal= None Shift= 0.000 + RMSDP=1.66D-04 MaxDP=4.71D-03 DE=-1.07D-03 OVMax= 1.06D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -54.4001846391326 Delta-E= -0.000385626396 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.4001846391326 IErMin= 6 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.64D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: 0.104D-01-0.183D-01-0.118D-01 0.766D-01-0.641D+00 0.158D+01 + Coeff-En: 0.000D+00 0.000D+00 0.652D-02 0.000D+00 0.000D+00 0.993D+00 + Coeff: 0.103D-01-0.181D-01-0.115D-01 0.756D-01-0.633D+00 0.158D+01 + Gap= 0.231 Goal= None Shift= 0.000 + RMSDP=9.21D-05 MaxDP=2.42D-03 DE=-3.86D-04 OVMax= 6.10D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -54.4002222048764 Delta-E= -0.000037565744 Rises=F Damp=F + DIIS: error= 2.84D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.4002222048764 IErMin= 7 ErrMin= 2.84D-04 + ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.38D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 + EnCoef did 100 forward-backward iterations + Coeff-Com: -0.181D-02 0.315D-02 0.565D-02 0.122D-01-0.386D-01 0.173D+00 + Coeff-Com: 0.847D+00 + Coeff-En: 0.000D+00 0.000D+00 0.436D-01 0.000D+00 0.000D+00 0.106D-01 + Coeff-En: 0.946D+00 + Coeff: -0.180D-02 0.314D-02 0.576D-02 0.122D-01-0.385D-01 0.172D+00 + Coeff: 0.847D+00 + Gap= 0.231 Goal= None Shift= 0.000 + RMSDP=2.47D-05 MaxDP=7.50D-04 DE=-3.76D-05 OVMax= 1.58D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -54.4002247814690 Delta-E= -0.000002576593 Rises=F Damp=F + DIIS: error= 5.10D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.4002247814690 IErMin= 8 ErrMin= 5.10D-05 + ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 1.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-03-0.420D-03 0.497D-03 0.187D-02 0.154D-02-0.133D-02 + Coeff-Com: 0.286D+00 0.712D+00 + Coeff: 0.196D-03-0.420D-03 0.497D-03 0.187D-02 0.154D-02-0.133D-02 + Coeff: 0.286D+00 0.712D+00 + Gap= 0.231 Goal= None Shift= 0.000 + RMSDP=4.58D-06 MaxDP=1.40D-04 DE=-2.58D-06 OVMax= 2.82D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -54.4002248964752 Delta-E= -0.000000115006 Rises=F Damp=F + DIIS: error= 3.74D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.4002248964752 IErMin= 9 ErrMin= 3.74D-06 + ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 5.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.317D-04 0.563D-04 0.537D-04 0.719D-03-0.211D-02 0.706D-02 + Coeff-Com: -0.422D-01-0.244D+00 0.128D+01 + Coeff: -0.317D-04 0.563D-04 0.537D-04 0.719D-03-0.211D-02 0.706D-02 + Coeff: -0.422D-01-0.244D+00 0.128D+01 + Gap= 0.231 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=8.66D-06 DE=-1.15D-07 OVMax= 1.56D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -54.4002248967611 Delta-E= -0.000000000286 Rises=F Damp=F + DIIS: error= 8.92D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -54.4002248967611 IErMin=10 ErrMin= 8.92D-07 + ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-05-0.385D-05 0.374D-05-0.509D-04 0.246D-03-0.871D-03 + Coeff-Com: 0.913D-02 0.252D-01-0.138D+00 0.110D+01 + Coeff: 0.186D-05-0.385D-05 0.374D-05-0.509D-04 0.246D-03-0.871D-03 + Coeff: 0.913D-02 0.252D-01-0.138D+00 0.110D+01 + Gap= 0.231 Goal= None Shift= 0.000 + RMSDP=6.69D-08 MaxDP=2.01D-06 DE=-2.86D-10 OVMax= 4.30D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -54.4002248967887 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 3.71D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -54.4002248967887 IErMin=11 ErrMin= 3.71D-08 + ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-14 BMatP= 1.47D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D-07 0.119D-06-0.459D-07 0.436D-05-0.153D-04 0.599D-04 + Coeff-Com: -0.596D-03-0.134D-02 0.841D-03-0.104D+00 0.111D+01 + Coeff: -0.651D-07 0.119D-06-0.459D-07 0.436D-05-0.153D-04 0.599D-04 + Coeff: -0.596D-03-0.134D-02 0.841D-03-0.104D+00 0.111D+01 + Gap= 0.231 Goal= None Shift= 0.000 + RMSDP=2.17D-09 MaxDP=7.40D-08 DE=-2.77D-11 OVMax= 1.31D-07 + + SCF Done: E(ROHF) = -54.4002248968 A.U. after 11 cycles + NFock= 11 Conv=0.22D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 5.439831358302D+01 PE=-1.283456960679D+02 EE= 1.954715758810D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Apr 5 16:51:20 2019, MaxMem= 33554432 cpu: 2.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + Range of M.O.s used for correlation: 1 80 + NBasis= 80 NAE= 5 NBE= 2 NFC= 0 NFV= 0 + NROrb= 80 NOA= 5 NOB= 2 NVA= 75 NVB= 78 + Singles contribution to E2= -0.2261318837D-02 + Leave Link 801 at Fri Apr 5 16:51:21 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33136925 + LASXX= 154744 LTotXX= 154744 LenRXX= 154744 + LTotAB= 163224 MaxLAS= 2226000 LenRXY= 2226000 + NonZer= 2394000 LenScr= 4128768 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 6509512 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33136925 + LASXX= 64126 LTotXX= 64126 LenRXX= 890400 + LTotAB= 59562 MaxLAS= 890400 LenRXY= 59562 + NonZer= 957600 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2916042 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7505718937D-02 E2= -0.3456737637D-01 + alpha-beta T2 = 0.1929178617D-01 E2= -0.9788896570D-01 + beta-beta T2 = 0.2717128335D-04 E2= -0.6729614828D-03 + ANorm= 0.1014077262D+01 + E2 = -0.1353906224D+00 EUMP2 = -0.54535615519182D+02 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.54400224897D+02 E(PMP2)= -0.54535615519D+02 + Leave Link 804 at Fri Apr 5 16:51:29 2019, MaxMem= 33554432 cpu: 6.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9776265. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + MP4(R+Q)= 0.16491320D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2955206D-02 conv= 1.00D-05. + RLE energy= -0.1331306407 + E3= -0.14235481D-01 EROMP3= -0.54549851000D+02 + E4(SDQ)= -0.92879524D-03 ROMP4(SDQ)= -0.54550779796D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13309071 E(Corr)= -54.533315611 + NORM(A)= 0.10133283D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 8.5913886D-02 conv= 1.00D-05. + RLE energy= -0.1355256619 + DE(Corr)= -0.14704161 E(CORR)= -54.547266510 Delta=-1.40D-02 + NORM(A)= 0.10140602D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 7.4809691D-02 conv= 1.00D-05. + RLE energy= -0.1455041655 + DE(Corr)= -0.14747720 E(CORR)= -54.547702098 Delta=-4.36D-04 + NORM(A)= 0.10177093D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.6095777D-02 conv= 1.00D-05. + RLE energy= -0.1509132341 + DE(Corr)= -0.14944255 E(CORR)= -54.549667443 Delta=-1.97D-03 + NORM(A)= 0.10200903D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.4925105D-03 conv= 1.00D-05. + RLE energy= -0.1515066754 + DE(Corr)= -0.15055526 E(CORR)= -54.550780158 Delta=-1.11D-03 + NORM(A)= 0.10203663D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 5.1268559D-03 conv= 1.00D-05. + RLE energy= -0.1504686481 + DE(Corr)= -0.15067452 E(CORR)= -54.550899421 Delta=-1.19D-04 + NORM(A)= 0.10199046D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.2742741D-04 conv= 1.00D-05. + RLE energy= -0.1504765705 + DE(Corr)= -0.15047330 E(CORR)= -54.550698196 Delta= 2.01D-04 + NORM(A)= 0.10199086D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 3.6501827D-05 conv= 1.00D-05. + RLE energy= -0.1504746757 + DE(Corr)= -0.15047485 E(CORR)= -54.550699744 Delta=-1.55D-06 + NORM(A)= 0.10199079D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 7.7879734D-06 conv= 1.00D-05. + RLE energy= -0.1504745416 + DE(Corr)= -0.15047455 E(CORR)= -54.550699446 Delta= 2.98D-07 + NORM(A)= 0.10199079D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.7840944D-06 conv= 1.00D-05. + RLE energy= -0.1504745315 + DE(Corr)= -0.15047453 E(CORR)= -54.550699427 Delta= 1.90D-08 + NORM(A)= 0.10199079D+01 + CI/CC converged in 10 iterations to DelEn= 1.90D-08 Conv= 1.00D-07 ErrA1= 1.78D-06 Conv= 1.00D-05 + Largest amplitude= 2.81D-02 + Time for triples= 166.00 seconds. + T4(CCSD)= -0.31280861D-02 + T5(CCSD)= -0.37942131D-05 + CCSD(T)= -0.54553831307D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:57:41 2019, MaxMem= 33554432 cpu: 172.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (A1G) (?A) (A2U) (?A) (?A) + (?A) (?A) (?A) (T2G) (T2G) (EG) (T2G) (EG) (T1U) + (T1U) (T1U) (?B) (?B) (T2G) (?B) (?B) (T2G) (?B) + (?B) (T2G) (A1G) (?A) (?A) (A2U) (?A) (?A) (?A) + (?A) (EG) (EG) (T2G) (T2G) (T2G) (T2G) (?B) (?B) + (T2G) (T2G) (?B) (?B) (?B) (?B) (T1U) (T1U) (T1U) + (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (T2G) + (T2G) (T2G) (EG) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -15.67307 -1.15125 -0.56758 -0.56758 -0.56758 + Alpha virt. eigenvalues -- 0.10584 0.11210 0.11210 0.11210 0.33907 + Alpha virt. eigenvalues -- 0.33907 0.33907 0.33907 0.33907 0.57321 + Alpha virt. eigenvalues -- 0.57321 0.57321 0.66480 1.00586 1.00586 + Alpha virt. eigenvalues -- 1.00586 1.00586 1.00586 1.00586 1.00586 + Alpha virt. eigenvalues -- 1.09886 1.09886 1.09886 1.09886 1.09886 + Alpha virt. eigenvalues -- 2.18225 2.18225 2.18225 2.82770 2.82770 + Alpha virt. eigenvalues -- 2.82770 2.82770 2.82770 2.82770 2.82770 + Alpha virt. eigenvalues -- 2.82770 2.82770 2.91896 3.12645 3.12645 + Alpha virt. eigenvalues -- 3.12645 3.12645 3.12645 3.12645 3.12645 + Alpha virt. eigenvalues -- 3.19177 3.19177 3.19177 3.19177 3.19177 + Alpha virt. eigenvalues -- 8.19191 8.19191 8.19191 8.19191 8.19191 + Alpha virt. eigenvalues -- 8.19191 8.19191 8.19191 8.19191 8.20560 + Alpha virt. eigenvalues -- 8.20560 8.20560 9.08846 9.08846 9.08846 + Alpha virt. eigenvalues -- 9.08846 9.08846 9.08846 9.08846 9.50254 + Alpha virt. eigenvalues -- 9.50254 9.50254 9.50254 9.50254 29.56628 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -15.67307 -1.15125 -0.56758 -0.56758 -0.56758 + 1 1 N 1S 0.60407 -0.13213 0.00000 0.00000 0.00000 + 2 2S -0.43064 0.22960 0.00000 0.00000 0.00000 + 3 3S 0.01686 0.27926 0.00000 0.00000 0.00000 + 4 4S -0.00382 0.58786 0.00000 0.00000 0.00000 + 5 5S 0.00125 0.27991 0.00000 0.00000 0.00000 + 6 6S -0.00038 0.00308 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.17784 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.17784 + 9 7PZ 0.00000 0.00000 0.00000 0.17784 0.00000 + 10 8PX 0.00000 0.00000 0.34827 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.34827 + 12 8PZ 0.00000 0.00000 0.00000 0.34827 0.00000 + 13 9PX 0.00000 0.00000 0.46107 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.46107 + 15 9PZ 0.00000 0.00000 0.00000 0.46107 0.00000 + 16 10PX 0.00000 0.00000 0.23945 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.23945 + 18 10PZ 0.00000 0.00000 0.00000 0.23945 0.00000 + 19 11PX 0.00000 0.00000 0.00736 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00736 + 21 11PZ 0.00000 0.00000 0.00000 0.00736 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V + Eigenvalues -- 0.10584 0.11210 0.11210 0.11210 0.33907 + 1 1 N 1S 0.02898 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.06649 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.16641 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.18303 0.00000 0.00000 0.00000 0.00000 + 5 5S -1.22426 0.00000 0.00000 0.00000 0.00000 + 6 6S 1.72002 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.02799 0.00000 + 8 7PY 0.00000 -0.02799 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.02799 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.08909 0.00000 + 11 8PY 0.00000 -0.08909 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.08909 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.01806 0.00000 + 14 9PY 0.00000 0.01806 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.01806 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 -0.46441 0.00000 + 17 10PY 0.00000 -0.46441 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 -0.46441 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 1.23694 0.00000 + 20 11PY 0.00000 1.23694 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 1.23694 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00762 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.06743 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.17827 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 1.08960 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (EG)--V (EG)--V (T1U)--V + Eigenvalues -- 0.33907 0.33907 0.33907 0.33907 0.57321 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.13102 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08175 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.94180 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 1.82742 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.75351 + 22 12D 0 0.00000 0.00000 -0.00672 0.00359 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 -0.00762 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.00359 -0.00672 0.00000 + 26 12D-2 0.00000 -0.00762 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.05946 -0.03180 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.06743 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.03180 0.05946 0.00000 + 31 13D-2 0.00000 0.06743 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.15721 0.08407 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 -0.17827 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -0.08407 -0.15721 0.00000 + 36 14D-2 0.00000 -0.17827 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.96084 -0.51383 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 1.08960 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.51383 0.96084 0.00000 + 41 15D-2 0.00000 1.08960 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T1U)--V (T1U)--V (A1G)--V V (A2U)--V + Eigenvalues -- 0.57321 0.57321 0.66480 1.00586 1.00586 + 1 1 N 1S 0.00000 0.00000 0.08809 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.10191 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.24273 0.00000 0.00000 + 4 4S 0.00000 0.00000 -2.52920 0.00000 0.00000 + 5 5S 0.00000 0.00000 3.50803 0.00000 0.00000 + 6 6S 0.00000 0.00000 -1.42136 0.00000 0.00000 + 7 7PX -0.13102 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.13102 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX -0.08175 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.08175 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX -0.94180 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -0.94180 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 1.82742 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 1.82742 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX -0.75351 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 -0.75351 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.03563 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.03595 + 47 16F+3 0.00000 0.00000 0.00000 -0.00475 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -0.17956 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.18115 + 54 17F+3 0.00000 0.00000 0.00000 0.02394 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 1.07987 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 1.08943 + 61 18F+3 0.00000 0.00000 0.00000 -0.14399 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.00586 1.00586 1.00586 1.00586 1.00586 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.01253 0.03369 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00475 0.00000 + 44 16F-1 0.00000 0.00000 0.03181 0.00000 -0.01675 + 45 16F+2 0.03369 -0.01253 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.03563 0.00000 + 48 16F-3 0.00000 0.00000 0.01675 0.00000 0.03181 + 49 17F 0 -0.06315 -0.16979 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -0.02394 0.00000 + 51 17F-1 0.00000 0.00000 -0.16027 0.00000 0.08443 + 52 17F+2 -0.16979 0.06315 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -0.17956 0.00000 + 55 17F-3 0.00000 0.00000 -0.08443 0.00000 -0.16027 + 56 18F 0 0.37981 1.02108 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.14399 0.00000 + 58 18F-1 0.00000 0.00000 0.96388 0.00000 -0.50774 + 59 18F+2 1.02108 -0.37981 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 1.07987 0.00000 + 62 18F-3 0.00000 0.00000 0.50774 0.00000 0.96388 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (T2G)--V (T2G)--V (EG)--V (T2G)--V (EG)--V + Eigenvalues -- 1.09886 1.09886 1.09886 1.09886 1.09886 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.03767 0.00000 0.04066 + 23 12D+1 0.05542 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.05542 0.00000 + 25 12D+2 0.00000 0.00000 0.04066 0.00000 -0.03767 + 26 12D-2 0.00000 0.05542 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.07517 0.00000 -0.08115 + 28 13D+1 -0.11061 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 -0.11061 0.00000 + 30 13D+2 0.00000 0.00000 -0.08115 0.00000 0.07517 + 31 13D-2 0.00000 -0.11061 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.89601 0.00000 0.96725 + 33 14D+1 1.31848 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 1.31848 0.00000 + 35 14D+2 0.00000 0.00000 0.96725 0.00000 -0.89601 + 36 14D-2 0.00000 1.31848 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.45733 0.00000 -0.49368 + 38 15D+1 -0.67296 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.67296 0.00000 + 40 15D+2 0.00000 0.00000 -0.49368 0.00000 0.45733 + 41 15D-2 0.00000 -0.67296 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (T1U)--V (T1U)--V (T1U)--V V V + Eigenvalues -- 2.18225 2.18225 2.18225 2.82770 2.82770 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX -0.19236 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.19236 0.00000 0.00000 + 9 7PZ 0.00000 -0.19236 0.00000 0.00000 0.00000 + 10 8PX -1.29610 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -1.29610 0.00000 0.00000 + 12 8PZ 0.00000 -1.29610 0.00000 0.00000 0.00000 + 13 9PX 2.05598 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 2.05598 0.00000 0.00000 + 15 9PZ 0.00000 2.05598 0.00000 0.00000 0.00000 + 16 10PX -1.14727 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -1.14727 0.00000 0.00000 + 18 10PZ 0.00000 -1.14727 0.00000 0.00000 0.00000 + 19 11PX 0.34351 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.34351 0.00000 0.00000 + 21 11PZ 0.00000 0.34351 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.15345 0.06348 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.06348 -0.15345 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 1.00090 -0.41407 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.41407 1.00090 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T2G)--V V V (T2G)--V V + Eigenvalues -- 2.82770 2.82770 2.82770 2.82770 2.82770 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.16351 0.00000 0.00000 -0.02115 0.00000 + 64 19G+1 0.00000 0.09701 0.00000 0.00000 -0.13479 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.02543 0.00000 0.00000 -0.15919 0.00000 + 67 19G-2 0.00000 0.00000 0.02029 0.00000 0.00000 + 68 19G+3 0.00000 -0.13479 0.00000 0.00000 -0.09701 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 -0.01392 0.00000 0.00000 -0.04229 0.00000 + 71 19G-4 0.00000 0.00000 -0.16482 0.00000 0.00000 + 72 20G 0 1.06654 0.00000 0.00000 0.13797 0.00000 + 73 20G+1 0.00000 -0.63274 0.00000 0.00000 0.87915 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 -0.16585 0.00000 0.00000 1.03832 0.00000 + 76 20G-2 0.00000 0.00000 -0.13237 0.00000 0.00000 + 77 20G+3 0.00000 0.87915 0.00000 0.00000 0.63274 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.09082 0.00000 0.00000 0.27587 0.00000 + 80 20G-4 0.00000 0.00000 1.07505 0.00000 0.00000 + 41 42 43 44 45 + V (T2G)--V (A1G)--V V V + Eigenvalues -- 2.82770 2.82770 2.91896 3.12645 3.12645 + 1 1 N 1S 0.00000 0.00000 0.13757 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.59415 0.00000 0.00000 + 3 3S 0.00000 0.00000 -3.23538 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.29799 0.00000 0.00000 + 5 5S 0.00000 0.00000 -2.47806 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.70763 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.06303 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.01637 + 45 16F+2 0.00000 0.00000 0.00000 -0.08519 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.10470 + 49 17F 0 0.00000 0.00000 0.00000 -0.75536 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.19616 + 52 17F+2 0.00000 0.00000 0.00000 1.02081 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 1.25465 + 56 18F 0 0.00000 0.00000 0.00000 0.34171 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.08874 + 59 18F+2 0.00000 0.00000 0.00000 -0.46180 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.56758 + 63 19G 0 0.00000 0.01982 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.03987 0.00000 0.00000 0.00000 + 67 19G-2 -0.16482 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 -0.15998 0.00000 0.00000 0.00000 + 71 19G-4 -0.02029 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.12930 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 -0.26006 0.00000 0.00000 0.00000 + 76 20G-2 1.07505 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 1.04351 0.00000 0.00000 0.00000 + 80 20G-4 0.13237 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + (A2U)--V V V V V + Eigenvalues -- 3.12645 3.12645 3.12645 3.12645 3.12645 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.08519 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.10580 0.00000 0.00605 + 44 16F-1 0.00000 0.00000 0.00000 -0.10470 0.00000 + 45 16F+2 0.00000 -0.06303 0.00000 0.00000 0.00000 + 46 16F-2 -0.10597 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.00605 0.00000 -0.10580 + 48 16F-3 0.00000 0.00000 0.00000 -0.01637 0.00000 + 49 17F 0 0.00000 1.02081 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 1.26782 0.00000 -0.07247 + 51 17F-1 0.00000 0.00000 0.00000 1.25465 0.00000 + 52 17F+2 0.00000 0.75536 0.00000 0.00000 0.00000 + 53 17F-2 1.26989 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.07247 0.00000 1.26782 + 55 17F-3 0.00000 0.00000 0.00000 0.19616 0.00000 + 56 18F 0 0.00000 -0.46180 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.57354 0.00000 0.03278 + 58 18F-1 0.00000 0.00000 0.00000 -0.56758 0.00000 + 59 18F+2 0.00000 -0.34171 0.00000 0.00000 0.00000 + 60 18F-2 -0.57448 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.03278 0.00000 -0.57354 + 62 18F-3 0.00000 0.00000 0.00000 -0.08874 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + (EG)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 3.19177 3.19177 3.19177 3.19177 3.19177 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.03080 -0.04383 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.05357 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.05357 + 25 12D+2 -0.04383 -0.03080 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 -0.05357 0.00000 0.00000 + 27 13D 0 -0.80193 1.14122 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 1.39480 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 1.39480 + 30 13D+2 1.14122 0.80193 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 1.39480 0.00000 0.00000 + 32 14D 0 0.60703 -0.86387 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 -1.05582 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -1.05582 + 35 14D+2 -0.86387 -0.60703 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 -1.05582 0.00000 0.00000 + 37 15D 0 -0.20280 0.28860 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.35273 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.35273 + 40 15D+2 0.28860 0.20280 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.35273 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (T2G)--V V V (T2G)--V (T2G)--V + Eigenvalues -- 8.19191 8.19191 8.19191 8.19191 8.19191 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.33880 0.00000 0.00000 0.89897 0.70868 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 1.13507 0.00000 0.00000 -0.35957 -0.08652 + 67 19G-2 0.00000 0.96429 0.70377 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 -0.14830 0.00000 0.00000 -0.69837 0.95679 + 71 19G-4 0.00000 -0.70377 0.96429 0.00000 0.00000 + 72 20G 0 -0.15003 0.00000 0.00000 -0.39810 -0.31383 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 -0.50265 0.00000 0.00000 0.15923 0.03832 + 76 20G-2 0.00000 -0.42702 -0.31166 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.06567 0.00000 0.00000 0.30926 -0.42370 + 80 20G-4 0.00000 0.31166 -0.42702 0.00000 0.00000 + 61 62 63 64 65 + V V V V (T1U)--V + Eigenvalues -- 8.19191 8.19191 8.19191 8.19191 8.20560 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -1.43925 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 1.84592 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -1.21138 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.53142 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.15603 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.88869 0.00000 0.79711 0.00000 0.00000 + 65 19G-1 0.00000 0.39814 0.00000 1.12545 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 -0.79711 0.00000 0.88869 0.00000 0.00000 + 69 19G-3 0.00000 1.12545 0.00000 -0.39814 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 -0.39354 0.00000 -0.35299 0.00000 0.00000 + 74 20G-1 0.00000 -0.17631 0.00000 -0.49839 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.35299 0.00000 -0.39354 0.00000 0.00000 + 78 20G-3 0.00000 -0.49839 0.00000 0.17631 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + (T1U)--V (T1U)--V V V V + Eigenvalues -- 8.20560 8.20560 9.08846 9.08846 9.08846 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -1.43925 0.00000 0.00000 0.00000 + 8 7PY -1.43925 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 1.84592 0.00000 0.00000 0.00000 + 11 8PY 1.84592 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 -1.21138 0.00000 0.00000 0.00000 + 14 9PY -1.21138 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.53142 0.00000 0.00000 0.00000 + 17 10PY 0.53142 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 -0.15603 0.00000 0.00000 0.00000 + 20 11PY -0.15603 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 1.21491 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 1.21854 0.00000 -0.01695 + 45 16F+2 0.00000 0.00000 0.00000 0.09557 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.01695 0.00000 1.21854 + 49 17F 0 0.00000 0.00000 0.00000 -0.72314 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 -0.72530 0.00000 0.01009 + 52 17F+2 0.00000 0.00000 0.00000 -0.05689 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 -0.01009 0.00000 -0.72530 + 56 18F 0 0.00000 0.00000 0.00000 0.24942 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.25016 0.00000 -0.00348 + 59 18F+2 0.00000 0.00000 0.00000 0.01962 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00348 0.00000 0.25016 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + (A2U)--V V V V (EG)--V + Eigenvalues -- 9.08846 9.08846 9.08846 9.08846 9.50254 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.93400 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.99033 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.77994 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.82698 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.36439 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.38636 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.11466 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.12158 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.09557 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.26132 1.19032 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 1.21491 0.00000 0.00000 0.00000 + 46 16F-2 1.21866 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 1.19032 -0.26132 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.05689 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.15554 -0.70850 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 -0.72314 0.00000 0.00000 0.00000 + 53 17F-2 -0.72537 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.70850 0.15554 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.01962 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.05365 0.24437 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.24942 0.00000 0.00000 0.00000 + 60 18F-2 0.25019 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.24437 -0.05365 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + (T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V + Eigenvalues -- 9.50254 9.50254 9.50254 9.50254 29.56628 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 2.11407 + 2 2S 0.00000 0.00000 0.00000 0.00000 2.90062 + 3 3S 0.00000 0.00000 0.00000 0.00000 2.21880 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.83493 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.92056 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.26467 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.99033 0.00000 + 23 12D+1 1.36129 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 1.36129 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.93400 0.00000 + 26 12D-2 0.00000 1.36129 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.82698 0.00000 + 28 13D+1 -1.13675 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 -1.13675 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.77994 0.00000 + 31 13D-2 0.00000 -1.13675 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.38636 0.00000 + 33 14D+1 0.53109 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.53109 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.36439 0.00000 + 36 14D-2 0.00000 0.53109 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 -0.12158 0.00000 + 38 15D+1 -0.16712 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 -0.16712 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.11466 0.00000 + 41 15D-2 0.00000 -0.16712 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 0.38236 + 2 2S -0.29048 0.23817 + 3 3S -0.02671 0.05686 0.07827 + 4 4S -0.07998 0.13662 0.16410 0.34560 + 5 5S -0.03623 0.06373 0.07819 0.16455 0.07835 + 6 6S -0.00063 0.00087 0.00085 0.00181 0.00086 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.03163 + 8 7PY 0.00000 0.00000 0.03163 + 9 7PZ 0.00000 0.00000 0.00000 0.03163 + 10 8PX 0.00000 0.06194 0.00000 0.00000 0.12129 + 11 8PY 0.00000 0.00000 0.06194 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.06194 0.00000 + 13 9PX 0.00000 0.08200 0.00000 0.00000 0.16058 + 14 9PY 0.00000 0.00000 0.08200 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.08200 0.00000 + 16 10PX 0.00000 0.04258 0.00000 0.00000 0.08339 + 17 10PY 0.00000 0.00000 0.04258 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.04258 0.00000 + 19 11PX 0.00000 0.00131 0.00000 0.00000 0.00256 + 20 11PY 0.00000 0.00000 0.00131 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00131 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.12129 + 12 8PZ 0.00000 0.12129 + 13 9PX 0.00000 0.00000 0.21259 + 14 9PY 0.16058 0.00000 0.00000 0.21259 + 15 9PZ 0.00000 0.16058 0.00000 0.00000 0.21259 + 16 10PX 0.00000 0.00000 0.11040 0.00000 0.00000 + 17 10PY 0.08339 0.00000 0.00000 0.11040 0.00000 + 18 10PZ 0.00000 0.08339 0.00000 0.00000 0.11040 + 19 11PX 0.00000 0.00000 0.00340 0.00000 0.00000 + 20 11PY 0.00256 0.00000 0.00000 0.00340 0.00000 + 21 11PZ 0.00000 0.00256 0.00000 0.00000 0.00340 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.05733 + 17 10PY 0.00000 0.05733 + 18 10PZ 0.00000 0.00000 0.05733 + 19 11PX 0.00176 0.00000 0.00000 0.00005 + 20 11PY 0.00000 0.00176 0.00000 0.00000 0.00005 + 21 11PZ 0.00000 0.00000 0.00176 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00005 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 0.38236 + 2 2S -0.29048 0.23817 + 3 3S -0.02671 0.05686 0.07827 + 4 4S -0.07998 0.13662 0.16410 0.34560 + 5 5S -0.03623 0.06373 0.07819 0.16455 0.07835 + 6 6S -0.00063 0.00087 0.00085 0.00181 0.00086 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 0.76472 + 2 2S 0.48577 0.47634 + 3 3S -0.01803 -0.07282 0.15654 + 4 4S -0.02872 -0.10335 0.27972 0.69120 + 5 5S -0.00646 -0.02512 0.08556 0.27712 0.15671 + 6 6S -0.00005 -0.00016 0.00049 0.00187 0.00142 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.03163 + 8 7PY 0.00000 0.00000 0.03163 + 9 7PZ 0.00000 0.00000 0.00000 0.03163 + 10 8PX 0.00000 0.04051 0.00000 0.00000 0.12129 + 11 8PY 0.00000 0.00000 0.04051 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.04051 0.00000 + 13 9PX 0.00000 0.02243 0.00000 0.00000 0.11608 + 14 9PY 0.00000 0.00000 0.02243 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.02243 0.00000 + 16 10PX 0.00000 0.00364 0.00000 0.00000 0.02526 + 17 10PY 0.00000 0.00000 0.00364 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00364 0.00000 + 19 11PX 0.00000 0.00003 0.00000 0.00000 0.00022 + 20 11PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00003 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.12129 + 12 8PZ 0.00000 0.12129 + 13 9PX 0.00000 0.00000 0.21259 + 14 9PY 0.11608 0.00000 0.00000 0.21259 + 15 9PZ 0.00000 0.11608 0.00000 0.00000 0.21259 + 16 10PX 0.00000 0.00000 0.07832 0.00000 0.00000 + 17 10PY 0.02526 0.00000 0.00000 0.07832 0.00000 + 18 10PZ 0.00000 0.02526 0.00000 0.00000 0.07832 + 19 11PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 20 11PY 0.00022 0.00000 0.00000 0.00090 0.00000 + 21 11PZ 0.00000 0.00022 0.00000 0.00000 0.00090 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.05733 + 17 10PY 0.00000 0.05733 + 18 10PZ 0.00000 0.00000 0.05733 + 19 11PX 0.00117 0.00000 0.00000 0.00005 + 20 11PY 0.00000 0.00117 0.00000 0.00000 0.00005 + 21 11PZ 0.00000 0.00000 0.00117 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00005 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.19723 0.59862 0.59862 0.00000 + 2 2S 0.76067 0.38033 0.38033 0.00000 + 3 3S 0.43145 0.21572 0.21572 0.00000 + 4 4S 1.11784 0.55892 0.55892 0.00000 + 5 5S 0.48924 0.24462 0.24462 0.00000 + 6 6S 0.00357 0.00179 0.00179 0.00000 + 7 7PX 0.09823 0.09823 0.00000 0.09823 + 8 7PY 0.09823 0.09823 0.00000 0.09823 + 9 7PZ 0.09823 0.09823 0.00000 0.09823 + 10 8PX 0.30336 0.30336 0.00000 0.30336 + 11 8PY 0.30336 0.30336 0.00000 0.30336 + 12 8PZ 0.30336 0.30336 0.00000 0.30336 + 13 9PX 0.43032 0.43032 0.00000 0.43032 + 14 9PY 0.43032 0.43032 0.00000 0.43032 + 15 9PZ 0.43032 0.43032 0.00000 0.43032 + 16 10PX 0.16572 0.16572 0.00000 0.16572 + 17 10PY 0.16572 0.16572 0.00000 0.16572 + 18 10PZ 0.16572 0.16572 0.00000 0.16572 + 19 11PX 0.00237 0.00237 0.00000 0.00237 + 20 11PY 0.00237 0.00237 0.00000 0.00237 + 21 11PZ 0.00237 0.00237 0.00000 0.00237 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 N 7.000000 + Atomic-Atomic Spin Densities. + 1 + 1 N 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 3.000000 + Electronic spatial extent (au): = 12.0948 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.4226 YY= -5.4226 ZZ= -5.4226 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8101 YYYY= -4.8101 ZZZZ= -4.8101 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6034 XXZZ= -1.6034 YYZZ= -1.6034 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.283456954317D+02 KE= 5.439831358302D+01 + Symmetry AG KE= 4.877174412510D+01 + Symmetry B1G KE= 2.757932534427D-60 + Symmetry B2G KE= 2.966882815749D-60 + Symmetry B3G KE= 2.801068076384D-60 + Symmetry AU KE= 1.404839640335D-61 + Symmetry B1U KE= 1.875523152642D+00 + Symmetry B2U KE= 1.875523152642D+00 + Symmetry B3U KE= 1.875523152642D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -15.673067 22.155536 + 2 (A1G)--O -1.151248 2.230336 + 3 (T1U)--O -0.567578 1.875523 + 4 (T1U)--O -0.567578 1.875523 + 5 (T1U)--O -0.567578 1.875523 + 6 (A1G)--V 0.105836 0.251411 + 7 (T1U)--V 0.112104 0.169281 + 8 (T1U)--V 0.112104 0.169281 + 9 (T1U)--V 0.112104 0.169281 + 10 (T2G)--V 0.339065 0.367326 + 11 (T2G)--V 0.339065 0.367326 + 12 (T2G)--V 0.339065 0.367326 + 13 (EG)--V 0.339065 0.367326 + 14 (EG)--V 0.339065 0.367326 + 15 (T1U)--V 0.573206 1.135347 + 16 (T1U)--V 0.573206 1.135347 + 17 (T1U)--V 0.573206 1.135347 + 18 (A1G)--V 0.664800 1.495419 + 19 V 1.005861 1.045055 + 20 (A2U)--V 1.005861 1.045055 + 21 V 1.005861 1.045055 + 22 V 1.005861 1.045055 + 23 V 1.005861 1.045055 + 24 V 1.005861 1.045055 + 25 V 1.005861 1.045055 + 26 (T2G)--V 1.098863 1.380043 + 27 (T2G)--V 1.098863 1.380043 + 28 (EG)--V 1.098863 1.380043 + 29 (T2G)--V 1.098863 1.380043 + 30 (EG)--V 1.098863 1.380043 + 31 (T1U)--V 2.182255 4.169431 + 32 (T1U)--V 2.182255 4.169431 + 33 (T1U)--V 2.182255 4.169431 + 34 V 2.827700 2.936290 + 35 V 2.827700 2.936290 + 36 (T2G)--V 2.827700 2.936290 + 37 V 2.827700 2.936290 + 38 V 2.827700 2.936290 + 39 (T2G)--V 2.827700 2.936290 + 40 V 2.827700 2.936290 + 41 V 2.827700 2.936290 + 42 (T2G)--V 2.827700 2.936290 + 43 (A1G)--V 2.918962 6.866545 + 44 V 3.126451 3.465985 + 45 V 3.126451 3.465985 + 46 (A2U)--V 3.126451 3.465985 + 47 V 3.126451 3.465985 + 48 V 3.126451 3.465985 + 49 V 3.126451 3.465985 + 50 V 3.126451 3.465985 + 51 (EG)--V 3.191772 4.206821 + 52 (EG)--V 3.191772 4.206821 + 53 (T2G)--V 3.191772 4.206821 + 54 (T2G)--V 3.191772 4.206821 + 55 (T2G)--V 3.191772 4.206821 + 56 (T2G)--V 8.191911 8.931343 + 57 V 8.191911 8.931343 + 58 V 8.191911 8.931343 + 59 (T2G)--V 8.191911 8.931343 + 60 (T2G)--V 8.191911 8.931343 + 61 V 8.191911 8.931343 + 62 V 8.191911 8.931343 + 63 V 8.191911 8.931343 + 64 V 8.191911 8.931343 + 65 (T1U)--V 8.205598 15.548199 + 66 (T1U)--V 8.205598 15.548199 + 67 (T1U)--V 8.205598 15.548199 + 68 V 9.088459 10.713801 + 69 V 9.088459 10.713801 + 70 V 9.088459 10.713801 + 71 (A2U)--V 9.088459 10.713801 + 72 V 9.088459 10.713801 + 73 V 9.088459 10.713801 + 74 V 9.088459 10.713801 + 75 (EG)--V 9.502541 12.687024 + 76 (T2G)--V 9.502541 12.687024 + 77 (T2G)--V 9.502541 12.687024 + 78 (T2G)--V 9.502541 12.687024 + 79 (EG)--V 9.502541 12.687024 + 80 (A1G)--V 29.566278 72.968339 + Total kinetic energy from orbitals= 6.002488304095D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:57:41 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\N1(4)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpri + nt\\G2\\0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.4002249\MP2 + =-54.5356155\MP3=-54.549851\PUHF=-54.4002249\PMP2-0=-54.5356155\MP4SDQ + =-54.5507798\CCSD=-54.5506994\CCSD(T)=-54.5538313\RMSD=2.168e-09\PG=OH + [O(N1)]\\@ + + + QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. + -- PROVERBS AND REASONS OF THE YEAR 1585 + AS REPRINTED IN PAISLEY MAGAZINE 1828. + Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:57:42 2019. diff --git a/G09/Small_core/Atoms/avqz/Na.g09_zmat b/G09/Small_core/Atoms/avqz/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Small_core/Atoms/avqz/Na.inp b/G09/Small_core/Atoms/avqz/Na.inp new file mode 100644 index 0000000..6beb388 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Na.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Small_core/Atoms/avqz/Na.out b/G09/Small_core/Atoms/avqz/Na.out new file mode 100644 index 0000000..6d3ba99 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Na.out @@ -0,0 +1,4681 @@ + Entering Gaussian System, Link 0=g09 + Input=Na.inp + Output=Na.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-35006.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35007. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:57:42 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Fri Apr 5 16:57:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 16:57:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 19 primitive shells out of 83 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1224000000D+07 0.4792154615D-05 + 0.1832000000D+06 0.3726449110D-04 + 0.4170000000D+05 0.1959625193D-03 + 0.1181000000D+05 0.8272533864D-03 + 0.3853000000D+04 0.3004534110D-02 + 0.1391000000D+04 0.9709681090D-02 + 0.5425000000D+03 0.2825320047D-01 + 0.2249000000D+03 0.7325825461D-01 + 0.9793000000D+02 0.1630236825D+00 + 0.4431000000D+02 0.2889714955D+00 + 0.2065000000D+02 0.3472702117D+00 + 0.9729000000D+01 0.2072685447D+00 + 0.4228000000D+01 0.3243841434D-01 + 0.1969000000D+01 -0.2078943327D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1391000000D+04 -0.1292936994D-04 + 0.5425000000D+03 -0.1569396951D-03 + 0.2249000000D+03 -0.1036932547D-02 + 0.9793000000D+02 -0.5664146644D-02 + 0.4431000000D+02 -0.2308541221D-01 + 0.2065000000D+02 -0.6971154192D-01 + 0.9729000000D+01 -0.8872047596D-01 + 0.4228000000D+01 0.1294285087D+00 + 0.1969000000D+01 0.4857555646D+00 + 0.8890000000D+00 0.5097058170D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2249000000D+03 -0.6495730902D-04 + 0.4431000000D+02 -0.4938264843D-03 + 0.2065000000D+02 0.7905361298D-03 + 0.9729000000D+01 0.4544575310D-03 + 0.4228000000D+01 -0.3389220819D-02 + 0.1969000000D+01 -0.6468630557D-01 + 0.8890000000D+00 -0.2384808502D+00 + 0.3964000000D+00 -0.7327577487D+00 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6993000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3289000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1612000000D-01 0.1000000000D+01 + Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.5891080000D-02 0.1000000000D+01 + Atom Na1 Shell 8 P 8 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.4134000000D+03 0.9089668641D-03 + 0.9798000000D+02 0.7423195038D-02 + 0.3137000000D+02 0.3576976302D-01 + 0.1162000000D+02 0.1185485157D+00 + 0.4671000000D+01 0.2614016144D+00 + 0.1918000000D+01 0.3782175436D+00 + 0.7775000000D+00 0.3336340335D+00 + 0.3013000000D+00 0.1179636479D+00 + Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.3137000000D+02 -0.5013659002D-03 + 0.1162000000D+02 -0.9915860749D-02 + 0.4671000000D+01 -0.3270899287D-01 + 0.1918000000D+01 -0.7693337050D-01 + 0.7775000000D+00 -0.2098547354D+00 + 0.3013000000D+00 -0.1513205067D+01 + 0.2275000000D+00 0.2482583570D+01 + Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 + 0.7527000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 + 0.3126000000D-01 0.1000000000D+01 + Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1342000000D-01 0.1000000000D+01 + Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 + 0.5891080000D-02 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1538000000D+00 0.1000000000D+01 + Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 + 0.8650000000D-01 0.1000000000D+01 + Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 + 0.4870000000D-01 0.1000000000D+01 + Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 + 0.1994138000D-01 0.1000000000D+01 + Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 + 0.1912000000D+00 0.1000000000D+01 + Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.1036000000D+00 0.1000000000D+01 + Atom Na1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000 + 0.4713673000D-01 0.1000000000D+01 + Atom Na1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.1722000000D+00 0.1000000000D+01 + Atom Na1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.8707306000D-01 0.1000000000D+01 + There are 31 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 15 symmetry adapted cartesian basis functions of B2U symmetry. + There are 15 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 12 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 177 primitive gaussians, 109 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:57:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 84 RedAO= T EigKep= 1.70D-02 NBF= 21 8 8 8 3 12 12 12 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12 + Leave Link 302 at Fri Apr 5 16:57:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:57:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.89D-03 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.636079308246 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) + (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) + (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Apr 5 16:57:43 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11022052. + IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654 + LenX= 31853654 LenY= 31841332 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.846041077565 + DIIS: error= 5.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.846041077565 IErMin= 1 ErrMin= 5.05D-02 + ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-02 BMatP= 3.30D-02 + IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.073 Goal= None Shift= 0.000 + GapD= 0.073 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.54D-03 MaxDP=7.53D-02 OVMax= 2.33D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.849127237208 Delta-E= -0.003086159643 Rises=F Damp=T + DIIS: error= 3.78D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.849127237208 IErMin= 2 ErrMin= 3.78D-02 + ErrMax= 3.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 3.30D-02 + IDIUse=3 WtCom= 6.22D-01 WtEn= 3.78D-01 + Coeff-Com: -0.298D+01 0.398D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.186D+01 0.286D+01 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=1.41D-03 MaxDP=5.54D-02 DE=-3.09D-03 OVMax= 4.97D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -161.858412786035 Delta-E= -0.009285548827 Rises=F Damp=F + DIIS: error= 3.00D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.858412786035 IErMin= 3 ErrMin= 3.00D-03 + ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 1.86D-02 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 + Coeff-Com: -0.153D+01 0.204D+01 0.492D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.149D+01 0.198D+01 0.508D+00 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=7.31D-04 MaxDP=2.97D-02 DE=-9.29D-03 OVMax= 3.13D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -161.858644151647 Delta-E= -0.000231365612 Rises=F Damp=F + DIIS: error= 1.15D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.858644151647 IErMin= 4 ErrMin= 1.15D-03 + ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 6.24D-05 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 + Coeff-Com: -0.140D+00 0.183D+00-0.441D+00 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.138D+00 0.181D+00-0.436D+00 0.139D+01 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=8.97D-04 MaxDP=7.50D-02 DE=-2.31D-04 OVMax= 9.15D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -161.858666020210 Delta-E= -0.000021868563 Rises=F Damp=F + DIIS: error= 4.17D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.858666020210 IErMin= 5 ErrMin= 4.17D-04 + ErrMax= 4.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 + Coeff-Com: -0.883D-01 0.118D+00-0.254D+00 0.391D+00 0.833D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.879D-01 0.117D+00-0.253D+00 0.389D+00 0.834D+00 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=3.53D-04 MaxDP=1.90D-02 DE=-2.19D-05 OVMax= 7.92D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -161.858676408367 Delta-E= -0.000010388157 Rises=F Damp=F + DIIS: error= 7.72D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.858676408367 IErMin= 6 ErrMin= 7.72D-05 + ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 1.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D-01 0.244D-01-0.794D-03-0.692D-01-0.140D-01 0.108D+01 + Coeff: -0.182D-01 0.244D-01-0.794D-03-0.692D-01-0.140D-01 0.108D+01 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=3.91D-05 MaxDP=3.72D-03 DE=-1.04D-05 OVMax= 9.04D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -161.858676607810 Delta-E= -0.000000199443 Rises=F Damp=F + DIIS: error= 1.37D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.858676607810 IErMin= 7 ErrMin= 1.37D-05 + ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 4.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.585D-03 0.786D-03-0.729D-03-0.476D-02-0.348D-02-0.768D-01 + Coeff-Com: 0.109D+01 + Coeff: -0.585D-03 0.786D-03-0.729D-03-0.476D-02-0.348D-02-0.768D-01 + Coeff: 0.109D+01 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=5.99D-06 MaxDP=5.68D-04 DE=-1.99D-07 OVMax= 1.83D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -161.858676613579 Delta-E= -0.000000005768 Rises=F Damp=F + DIIS: error= 3.61D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.858676613579 IErMin= 8 ErrMin= 3.61D-07 + ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-13 BMatP= 1.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.944D-04 0.127D-03 0.105D-03-0.136D-03 0.137D-03 0.180D-01 + Coeff-Com: -0.147D+00 0.113D+01 + Coeff: -0.944D-04 0.127D-03 0.105D-03-0.136D-03 0.137D-03 0.180D-01 + Coeff: -0.147D+00 0.113D+01 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=9.60D-08 MaxDP=8.86D-06 DE=-5.77D-09 OVMax= 3.72D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -161.858676613582 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 7.62D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -161.858676613582 IErMin= 9 ErrMin= 7.62D-08 + ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-14 BMatP= 9.62D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.719D-05 0.958D-05-0.220D-04-0.100D-04 0.526D-05-0.133D-02 + Coeff-Com: 0.108D-01-0.152D+00 0.114D+01 + Coeff: -0.719D-05 0.958D-05-0.220D-04-0.100D-04 0.526D-05-0.133D-02 + Coeff: 0.108D-01-0.152D+00 0.114D+01 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=3.00D-08 MaxDP=2.83D-06 DE=-3.58D-12 OVMax= 1.01D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -161.858676613583 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.24D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -161.858676613583 IErMin=10 ErrMin= 5.24D-09 + ErrMax= 5.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-16 BMatP= 3.99D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.384D-06-0.513D-06 0.113D-05-0.373D-05-0.290D-05 0.132D-04 + Coeff-Com: 0.336D-04 0.259D-02-0.774D-01 0.107D+01 + Coeff: 0.384D-06-0.513D-06 0.113D-05-0.373D-05-0.290D-05 0.132D-04 + Coeff: 0.336D-04 0.259D-02-0.774D-01 0.107D+01 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=2.58D-09 MaxDP=2.47D-07 DE=-3.69D-13 OVMax= 6.31D-08 + + SCF Done: E(ROHF) = -161.858676614 A.U. after 10 cycles + NFock= 10 Conv=0.26D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618577401001D+02 PE=-3.897327638365D+02 EE= 6.601634712282D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 16:57:46 2019, MaxMem= 33554432 cpu: 3.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 5.89D-03 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.85D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 2.83D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Range of M.O.s used for correlation: 2 84 + NBasis= 84 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 83 NOA= 5 NOB= 4 NVA= 78 NVB= 79 + Singles contribution to E2= -0.3248303591D-04 + Leave Link 801 at Fri Apr 5 16:57:47 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33081248 + LASXX= 173407 LTotXX= 173407 LenRXX= 173407 + LTotAB= 182538 MaxLAS= 2487925 LenRXY= 2487925 + NonZer= 2663470 LenScr= 4587520 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7248852 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33081248 + LASXX= 139363 LTotXX= 139363 LenRXX= 1990340 + LTotAB= 128676 MaxLAS= 1990340 LenRXY= 128676 + NonZer= 2130776 LenScr= 3670016 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 5789032 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4559947036D-03 E2= -0.1707248358D-02 + alpha-beta T2 = 0.1615280462D-02 E2= -0.8367200546D-02 + beta-beta T2 = 0.1834165845D-03 E2= -0.9198781793D-03 + ANorm= 0.1001135313D+01 + E2 = -0.1102681012D-01 EUMP2 = -0.16186970342370D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.16185867661D+03 E(PMP2)= -0.16186970342D+03 + Leave Link 804 at Fri Apr 5 16:57:57 2019, MaxMem= 33554432 cpu: 9.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901256. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.66424704D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.9094499D-04 conv= 1.00D-05. + RLE energy= -0.0110230100 + E3= -0.66030028D-03 EROMP3= -0.16187036372D+03 + E4(SDQ)= -0.36478358D-03 ROMP4(SDQ)= -0.16187072851D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11023009E-01 E(Corr)= -161.86969962 + NORM(A)= 0.10011344D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.0283181D-02 conv= 1.00D-05. + RLE energy= -0.0110323210 + DE(Corr)= -0.11674119E-01 E(CORR)= -161.87035073 Delta=-6.51D-04 + NORM(A)= 0.10011364D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.9903758D-02 conv= 1.00D-05. + RLE energy= -0.0109171265 + DE(Corr)= -0.11679080E-01 E(CORR)= -161.87035569 Delta=-4.96D-06 + NORM(A)= 0.10011109D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.3120575D-02 conv= 1.00D-05. + RLE energy= -0.0118555761 + DE(Corr)= -0.11632860E-01 E(CORR)= -161.87030947 Delta= 4.62D-05 + NORM(A)= 0.10014273D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.1566292D-03 conv= 1.00D-05. + RLE energy= -0.0116550240 + DE(Corr)= -0.12010427E-01 E(CORR)= -161.87068704 Delta=-3.78D-04 + NORM(A)= 0.10013417D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2877145D-02 conv= 1.00D-05. + RLE energy= -0.0121171115 + DE(Corr)= -0.11928898E-01 E(CORR)= -161.87060551 Delta= 8.15D-05 + NORM(A)= 0.10015690D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.2278624D-05 conv= 1.00D-05. + RLE energy= -0.0121168611 + DE(Corr)= -0.12117230E-01 E(CORR)= -161.87079384 Delta=-1.88D-04 + NORM(A)= 0.10015687D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.7656268D-06 conv= 1.00D-05. + RLE energy= -0.0121168424 + DE(Corr)= -0.12116858E-01 E(CORR)= -161.87079347 Delta= 3.72D-07 + NORM(A)= 0.10015687D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.2322065D-06 conv= 1.00D-05. + RLE energy= -0.0121168456 + DE(Corr)= -0.12116839E-01 E(CORR)= -161.87079345 Delta= 1.95D-08 + NORM(A)= 0.10015687D+01 + CI/CC converged in 9 iterations to DelEn= 1.95D-08 Conv= 1.00D-07 ErrA1= 2.23D-06 Conv= 1.00D-05 + Largest amplitude= 1.20D-02 + Time for triples= 926.96 seconds. + T4(CCSD)= -0.24793045D-03 + T5(CCSD)= 0.18693592D-04 + CCSD(T)= -0.16187102269D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:25:16 2019, MaxMem= 33554432 cpu: 936.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (EG) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) + (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) (?A) + (?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG) + (T2G) (T2G) (T2G) (T2G) (?B) (T2G) (?B) (?B) (?B) + (?B) (T2G) (?B) (A2U) (?A) (?A) (?A) (?A) (?A) + (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) + (T2G) (?B) (?B) (T2G) (?B) (T2G) (?B) (?B) (?B) + (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -40.47997 -2.80065 -1.51977 -1.51977 -1.51977 + Alpha occ. eigenvalues -- -0.18210 + Alpha virt. eigenvalues -- 0.00951 0.00951 0.00951 0.01214 0.02882 + Alpha virt. eigenvalues -- 0.02882 0.02882 0.05730 0.05730 0.05730 + Alpha virt. eigenvalues -- 0.05730 0.05730 0.06871 0.08683 0.08683 + Alpha virt. eigenvalues -- 0.08683 0.16670 0.16670 0.16670 0.16670 + Alpha virt. eigenvalues -- 0.16670 0.18177 0.18177 0.18177 0.18177 + Alpha virt. eigenvalues -- 0.18177 0.18177 0.18177 0.25095 0.25541 + Alpha virt. eigenvalues -- 0.25541 0.25541 0.39242 0.39242 0.39242 + Alpha virt. eigenvalues -- 0.39242 0.39242 0.42602 0.42602 0.42602 + Alpha virt. eigenvalues -- 0.42602 0.42602 0.42602 0.42602 0.42602 + Alpha virt. eigenvalues -- 0.42602 0.49736 0.49736 0.49736 0.49736 + Alpha virt. eigenvalues -- 0.49736 0.49736 0.49736 0.80573 0.80573 + Alpha virt. eigenvalues -- 0.80573 0.80573 0.80573 0.91679 0.91679 + Alpha virt. eigenvalues -- 0.91679 1.10121 1.10121 1.10121 1.10121 + Alpha virt. eigenvalues -- 1.10121 1.10121 1.10121 1.10121 1.10121 + Alpha virt. eigenvalues -- 1.12902 1.12902 1.12902 1.12902 1.12902 + Alpha virt. eigenvalues -- 1.12902 1.12902 1.98987 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -40.47997 -2.80065 -1.51977 -1.51977 -1.51977 + 1 1 Na 1S 0.99933 -0.24491 0.00000 0.00000 0.00000 + 2 2S 0.00298 0.82793 0.00000 0.00000 0.00000 + 3 3S 0.00024 -0.22277 0.00000 0.00000 0.00000 + 4 4S 0.00010 0.00325 0.00000 0.00000 0.00000 + 5 5S -0.00011 -0.00193 0.00000 0.00000 0.00000 + 6 6S 0.00006 0.00095 0.00000 0.00000 0.00000 + 7 7S -0.00001 -0.00017 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.99925 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.99925 + 10 8PZ 0.00000 0.00000 0.00000 0.99925 0.00000 + 11 9PX 0.00000 0.00000 -0.00598 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 -0.00598 + 13 9PZ 0.00000 0.00000 0.00000 -0.00598 0.00000 + 14 10PX 0.00000 0.00000 0.00588 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00588 + 16 10PZ 0.00000 0.00000 0.00000 0.00588 0.00000 + 17 11PX 0.00000 0.00000 -0.00209 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 -0.00209 + 19 11PZ 0.00000 0.00000 0.00000 -0.00209 0.00000 + 20 12PX 0.00000 0.00000 0.00104 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00104 + 22 12PZ 0.00000 0.00000 0.00000 0.00104 0.00000 + 23 13PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 -0.00033 + 25 13PZ 0.00000 0.00000 0.00000 -0.00033 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.18210 0.00951 0.00951 0.00951 0.01214 + 1 1 Na 1S 0.03686 0.00000 0.00000 0.00000 -0.00652 + 2 2S -0.13386 0.00000 0.00000 0.00000 0.01624 + 3 3S 0.18984 0.00000 0.00000 0.00000 -0.04779 + 4 4S 0.43996 0.00000 0.00000 0.00000 -0.28718 + 5 5S 0.53929 0.00000 0.00000 0.00000 0.81010 + 6 6S 0.13349 0.00000 0.00000 0.00000 -1.94201 + 7 7S 0.00021 0.00000 0.00000 0.00000 1.97572 + 8 8PX 0.00000 0.00000 0.00000 -0.01333 0.00000 + 9 8PY 0.00000 0.00000 -0.01333 0.00000 0.00000 + 10 8PZ 0.00000 -0.01333 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.01693 0.00000 + 12 9PY 0.00000 0.00000 0.01693 0.00000 0.00000 + 13 9PZ 0.00000 0.01693 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 -0.04171 0.00000 + 15 10PY 0.00000 0.00000 -0.04171 0.00000 0.00000 + 16 10PZ 0.00000 -0.04171 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.29998 0.00000 + 18 11PY 0.00000 0.00000 0.29998 0.00000 0.00000 + 19 11PZ 0.00000 0.29998 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 -0.58064 0.00000 + 21 12PY 0.00000 0.00000 -0.58064 0.00000 0.00000 + 22 12PZ 0.00000 -0.58064 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 1.32629 0.00000 + 24 13PY 0.00000 0.00000 1.32629 0.00000 0.00000 + 25 13PZ 0.00000 1.32629 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.02882 0.02882 0.02882 0.05730 0.05730 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 -0.06046 0.00000 0.00000 0.00000 + 9 8PY -0.06046 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 -0.06046 0.00000 0.00000 + 11 9PX 0.00000 -0.02523 0.00000 0.00000 0.00000 + 12 9PY -0.02523 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 -0.02523 0.00000 0.00000 + 14 10PX 0.00000 0.26243 0.00000 0.00000 0.00000 + 15 10PY 0.26243 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.26243 0.00000 0.00000 + 17 11PX 0.00000 -0.44285 0.00000 0.00000 0.00000 + 18 11PY -0.44285 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 -0.44285 0.00000 0.00000 + 20 12PX 0.00000 2.05912 0.00000 0.00000 0.00000 + 21 12PY 2.05912 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 2.05912 0.00000 0.00000 + 23 13PX 0.00000 -1.38588 0.00000 0.00000 0.00000 + 24 13PY -1.38588 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 -1.38588 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 -0.11770 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.11773 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 -0.00269 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.45993 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.46005 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.01051 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 -0.73323 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.73342 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 -0.01675 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 1.32442 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 1.32476 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.03026 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (EG)--V (T2G)--V (T2G)--V (A1G)--V (T1U)--V + Eigenvalues -- 0.05730 0.05730 0.05730 0.06871 0.08683 + 1 1 Na 1S 0.00000 0.00000 0.00000 -0.01404 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.07768 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.02784 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.80153 0.00000 + 5 5S 0.00000 0.00000 0.00000 -4.48508 0.00000 + 6 6S 0.00000 0.00000 0.00000 5.31276 0.00000 + 7 7S 0.00000 0.00000 0.00000 -1.70904 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.05209 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 -0.11212 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.38845 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 -2.49202 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 2.80225 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 -1.09520 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00269 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 -0.11773 0.00000 0.00000 + 29 14D+2 -0.11770 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 -0.11773 0.00000 0.00000 0.00000 + 31 15D 0 -0.01051 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.46005 0.00000 0.00000 + 34 15D+2 0.45993 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.46005 0.00000 0.00000 0.00000 + 36 16D 0 0.01675 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 -0.73342 0.00000 0.00000 + 39 16D+2 -0.73323 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 -0.73342 0.00000 0.00000 0.00000 + 41 17D 0 -0.03026 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 1.32476 0.00000 0.00000 + 44 17D+2 1.32442 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 1.32476 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T1U)--V (T1U)--V (EG)--V (EG)--V (T2G)--V + Eigenvalues -- 0.08683 0.08683 0.16670 0.16670 0.16670 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.05209 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.05209 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 -0.11212 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ -0.11212 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.38845 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.38845 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 -2.49202 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ -2.49202 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 2.80225 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 2.80225 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 -1.09520 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ -1.09520 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.39686 0.01254 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.39706 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 -0.01254 0.39686 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 -1.30092 -0.04112 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 -1.30157 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.04112 -1.30092 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 2.47995 0.07839 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 2.48119 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 -0.07839 2.47995 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 -1.06767 -0.03375 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 -1.06821 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.03375 -1.06767 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (T2G)--V (T2G)--V (A2U)--V V V + Eigenvalues -- 0.16670 0.16670 0.18177 0.18177 0.18177 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.39706 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.39706 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 -1.30157 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 -1.30157 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 2.48119 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 2.48119 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 -1.06821 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 -1.06821 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 -0.01408 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.17221 + 49 18F+2 0.00000 0.00000 0.00000 0.17416 0.00000 + 50 18F-2 0.00000 0.00000 0.17472 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.02952 + 53 19F 0 0.00000 0.00000 0.00000 0.04219 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.51607 + 56 19F+2 0.00000 0.00000 0.00000 -0.52189 0.00000 + 57 19F-2 0.00000 0.00000 -0.52360 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.08848 + 60 20F 0 0.00000 0.00000 0.00000 -0.10308 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 1.26090 + 63 20F+2 0.00000 0.00000 0.00000 1.27514 0.00000 + 64 20F-2 0.00000 0.00000 1.27930 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.21617 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V (A1G)--V + Eigenvalues -- 0.18177 0.18177 0.18177 0.18177 0.25095 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.05176 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.08381 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.49950 + 4 4S 0.00000 0.00000 0.00000 0.00000 -4.51423 + 5 5S 0.00000 0.00000 0.00000 0.00000 7.45918 + 6 6S 0.00000 0.00000 0.00000 0.00000 -4.48084 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.96957 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.17416 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.16196 0.00000 -0.06555 0.00000 + 48 18F-1 0.00000 0.00000 0.02952 0.00000 0.00000 + 49 18F+2 0.01408 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.06555 0.00000 0.16196 0.00000 + 52 18F-3 0.00000 0.00000 0.17221 0.00000 0.00000 + 53 19F 0 -0.52189 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 -0.48535 0.00000 0.19644 0.00000 + 55 19F-1 0.00000 0.00000 -0.08848 0.00000 0.00000 + 56 19F+2 -0.04219 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 -0.19644 0.00000 -0.48535 0.00000 + 59 19F-3 0.00000 0.00000 -0.51607 0.00000 0.00000 + 60 20F 0 1.27514 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 1.18585 0.00000 -0.47995 0.00000 + 62 20F-1 0.00000 0.00000 0.21617 0.00000 0.00000 + 63 20F+2 0.10308 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.47995 0.00000 1.18585 0.00000 + 66 20F-3 0.00000 0.00000 1.26090 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V + Eigenvalues -- 0.25541 0.25541 0.25541 0.39242 0.39242 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.28235 0.00000 0.00000 + 9 8PY 0.28235 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.28235 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.27157 0.00000 0.00000 + 12 9PY 0.27157 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.27157 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 -2.56481 0.00000 0.00000 + 15 10PY -2.56481 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 -2.56481 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 3.23651 0.00000 0.00000 + 18 11PY 3.23651 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 3.23651 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 -2.00579 0.00000 0.00000 + 21 12PY -2.00579 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 -2.00579 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.64856 0.00000 0.00000 + 24 13PY 0.64856 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.64856 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.27907 -0.60465 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 -0.60465 -0.27907 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 -1.42354 3.08431 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 3.08431 1.42354 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 1.22273 -2.64922 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 -2.64922 -1.22273 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 -0.31356 0.67938 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.67938 0.31356 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (T2G)--V (T2G)--V (T2G)--V (T2G)--V V + Eigenvalues -- 0.39242 0.39242 0.39242 0.42602 0.42602 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 -0.66594 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 -0.66594 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 -0.66594 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 3.39697 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 3.39697 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 3.39697 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 -2.91778 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 -2.91778 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 -2.91778 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.74825 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.74825 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.74825 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.19763 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.25685 + 70 21G+2 0.00000 0.00000 0.00000 -0.07271 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.21150 + 74 21G+4 0.00000 0.00000 0.00000 -0.25760 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 -0.72289 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.93948 + 79 22G+2 0.00000 0.00000 0.00000 0.26595 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.77360 + 83 22G+4 0.00000 0.00000 0.00000 0.94223 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + (T2G)--V V V V V + Eigenvalues -- 0.42602 0.42602 0.42602 0.42602 0.42602 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 -0.26486 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.08742 0.00000 0.00000 -0.32103 + 69 21G-1 0.00000 0.00000 -0.21150 0.00000 0.00000 + 70 21G+2 -0.09930 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.14214 0.00000 + 72 21G+3 0.00000 -0.32103 0.00000 0.00000 -0.08742 + 73 21G-3 0.00000 0.00000 -0.25685 0.00000 0.00000 + 74 21G+4 -0.17518 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 -0.30083 0.00000 + 76 22G 0 0.96881 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 -0.31977 0.00000 0.00000 1.17424 + 78 22G-1 0.00000 0.00000 0.77360 0.00000 0.00000 + 79 22G+2 0.36322 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 -0.51991 0.00000 + 81 22G+3 0.00000 1.17424 0.00000 0.00000 0.31977 + 82 22G-3 0.00000 0.00000 0.93948 0.00000 0.00000 + 83 22G+4 0.64076 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 1.10035 0.00000 + 51 52 53 54 55 + (T2G)--V V (A2U)--V V V + Eigenvalues -- 0.42602 0.42602 0.49736 0.49736 0.49736 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 -0.47694 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.43705 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 -0.48166 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 -0.06724 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.20244 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 1.86295 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 1.70712 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 1.88137 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.26264 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 -0.79076 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 -0.91301 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 -0.83664 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 -0.92204 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 -0.12872 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.38754 + 67 21G 0 0.03860 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 -0.30912 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 -0.30083 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.11687 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 -0.14214 0.00000 0.00000 0.00000 + 76 22G 0 -0.14119 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 1.13068 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 1.10035 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 -0.42747 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.51991 0.00000 0.00000 0.00000 + 56 57 58 59 60 + V V V V (EG)--V + Eigenvalues -- 0.49736 0.49736 0.49736 0.49736 0.80573 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 1.85416 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 -2.39041 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 -2.77199 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 3.57368 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 1.52555 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 -1.96675 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 -0.31006 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.39973 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.03292 -0.48053 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.06724 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 -0.20244 0.00000 + 49 18F+2 -0.48053 -0.03292 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 -0.47694 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 -0.43705 0.00000 + 53 19F 0 -0.12859 1.87697 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 -0.26264 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.79076 0.00000 + 56 19F+2 1.87697 0.12859 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 1.86295 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 1.70712 0.00000 + 60 20F 0 0.06302 -0.91988 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.12872 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 -0.38754 0.00000 + 63 20F+2 -0.91988 -0.06302 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 -0.91301 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 -0.83664 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V + Eigenvalues -- 0.80573 0.80573 0.80573 0.80573 0.91679 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.39550 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -2.30473 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 3.35690 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -2.48125 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 1.33520 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.42815 + 26 14D 0 -2.39041 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 -3.02522 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 -3.02522 0.00000 + 29 14D+2 -1.85416 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 -3.02522 0.00000 0.00000 + 31 15D 0 3.57368 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 4.52274 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 4.52274 0.00000 + 34 15D+2 2.77199 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 4.52274 0.00000 0.00000 + 36 16D 0 -1.96675 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 -2.48906 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 -2.48906 0.00000 + 39 16D+2 -1.52555 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 -2.48906 0.00000 0.00000 + 41 17D 0 0.39973 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.50588 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.50588 0.00000 + 44 17D+2 0.31006 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.50588 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + (T1U)--V (T1U)--V (T2G)--V V V + Eigenvalues -- 0.91679 0.91679 1.10121 1.10121 1.10121 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 -0.39550 0.00000 0.00000 0.00000 + 9 8PY -0.39550 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 -2.30473 0.00000 0.00000 0.00000 + 12 9PY -2.30473 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 3.35690 0.00000 0.00000 0.00000 + 15 10PY 3.35690 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 -2.48125 0.00000 0.00000 0.00000 + 18 11PY -2.48125 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 1.33520 0.00000 0.00000 0.00000 + 21 12PY 1.33520 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 -0.42815 0.00000 0.00000 0.00000 + 24 13PY -0.42815 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.36262 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.19839 + 70 21G+2 0.00000 0.00000 1.37975 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 -0.64060 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 1.41275 + 74 21G+4 0.00000 0.00000 0.00387 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 1.27470 0.00000 + 76 22G 0 0.00000 0.00000 -0.20725 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.11339 + 79 22G+2 0.00000 0.00000 -0.78859 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.36613 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.80745 + 83 22G+4 0.00000 0.00000 -0.00221 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 -0.72855 0.00000 + 71 72 73 74 75 + (T2G)--V V (T2G)--V V V + Eigenvalues -- 1.10121 1.10121 1.10121 1.10121 1.10121 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 -0.24179 0.00000 1.35841 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.52815 + 69 21G-1 0.00000 0.00000 0.00000 1.41275 0.00000 + 70 21G+2 0.05960 0.00000 -0.35771 0.00000 0.00000 + 71 21G-2 0.00000 1.27470 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 1.32525 + 73 21G-3 0.00000 0.00000 0.00000 0.19839 0.00000 + 74 21G+4 1.40471 0.00000 0.24900 0.00000 0.00000 + 75 21G-4 0.00000 0.64060 0.00000 0.00000 0.00000 + 76 22G 0 0.13819 0.00000 -0.77639 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.30187 + 78 22G-1 0.00000 0.00000 0.00000 -0.80745 0.00000 + 79 22G+2 -0.03407 0.00000 0.20445 0.00000 0.00000 + 80 22G-2 0.00000 -0.72855 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.75744 + 82 22G-3 0.00000 0.00000 0.00000 -0.11339 0.00000 + 83 22G+4 -0.80286 0.00000 -0.14231 0.00000 0.00000 + 84 22G-4 0.00000 -0.36613 0.00000 0.00000 0.00000 + 76 77 78 79 80 + V V V (A2U)--V V + Eigenvalues -- 1.10121 1.12902 1.12902 1.12902 1.12902 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 1.88671 + 47 18F+1 0.00000 0.00000 1.95972 0.00000 0.00000 + 48 18F-1 0.00000 1.91546 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.53250 + 50 18F-2 0.00000 0.00000 0.00000 1.96042 0.00000 + 51 18F+3 0.00000 0.00000 0.05213 0.00000 0.00000 + 52 18F-3 0.00000 -0.41742 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 -1.78240 + 54 19F+1 0.00000 0.00000 -1.85138 0.00000 0.00000 + 55 19F-1 0.00000 -1.80956 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 -0.50306 + 57 19F-2 0.00000 0.00000 0.00000 -1.85203 0.00000 + 58 19F+3 0.00000 0.00000 -0.04925 0.00000 0.00000 + 59 19F-3 0.00000 0.39434 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.56467 + 61 20F+1 0.00000 0.00000 0.58652 0.00000 0.00000 + 62 20F-1 0.00000 0.57327 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.15937 + 64 20F-2 0.00000 0.00000 0.00000 0.58672 0.00000 + 65 20F+3 0.00000 0.00000 0.01560 0.00000 0.00000 + 66 20F-3 0.00000 -0.12493 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 1.32525 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 -0.52815 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 -0.75744 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.30187 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + V V V (A1G)--V + Eigenvalues -- 1.12902 1.12902 1.12902 1.98987 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.02565 + 2 2S 0.00000 0.00000 0.00000 -2.30122 + 3 3S 0.00000 0.00000 0.00000 -3.01051 + 4 4S 0.00000 0.00000 0.00000 -2.69012 + 5 5S 0.00000 0.00000 0.00000 3.15423 + 6 6S 0.00000 0.00000 0.00000 -1.70247 + 7 7S 0.00000 0.00000 0.00000 0.36661 + 8 8PX 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 -0.53250 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 -0.05213 0.00000 + 48 18F-1 0.41742 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 1.88671 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 1.95972 0.00000 + 52 18F-3 1.91546 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.50306 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.04925 0.00000 + 55 19F-1 -0.39434 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 -1.78240 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 -1.85138 0.00000 + 59 19F-3 -1.80956 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 -0.15937 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 -0.01560 0.00000 + 62 20F-1 0.12493 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.56467 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.58652 0.00000 + 66 20F-3 0.57327 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.05999 + 2 2S -0.20473 0.70339 + 3 3S 0.06180 -0.20985 0.08567 + 4 4S 0.01552 -0.05620 0.08280 0.19358 + 5 5S 0.02024 -0.07379 0.10281 0.23726 0.29084 + 6 6S 0.00474 -0.01708 0.02513 0.05873 0.07199 + 7 7S 0.00004 -0.00017 0.00008 0.00009 0.00011 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.01782 + 7 7S 0.00003 0.00000 + 8 8PX 0.00000 0.00000 0.99849 + 9 8PY 0.00000 0.00000 0.00000 0.99849 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99849 + 11 9PX 0.00000 0.00000 -0.00598 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.00598 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00598 + 14 10PX 0.00000 0.00000 0.00588 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00588 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00588 + 17 11PX 0.00000 0.00000 -0.00209 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00209 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00209 + 20 12PX 0.00000 0.00000 0.00104 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00104 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00104 + 23 13PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00033 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.00004 + 12 9PY 0.00000 0.00004 + 13 9PZ 0.00000 0.00000 0.00004 + 14 10PX -0.00004 0.00000 0.00000 0.00003 + 15 10PY 0.00000 -0.00004 0.00000 0.00000 0.00003 + 16 10PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 17 11PX 0.00001 0.00000 0.00000 -0.00001 0.00000 + 18 11PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 19 11PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 20 12PX -0.00001 0.00000 0.00000 0.00001 0.00000 + 21 12PY 0.00000 -0.00001 0.00000 0.00000 0.00001 + 22 12PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.00003 + 17 11PX 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 + 19 11PZ -0.00001 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.00000 + 22 12PZ 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00000 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.05863 + 2 2S -0.19979 0.68548 + 3 3S 0.05480 -0.18444 0.04963 + 4 4S -0.00069 0.00269 -0.00072 0.00001 + 5 5S 0.00036 -0.00160 0.00043 -0.00001 0.00000 + 6 6S -0.00018 0.00079 -0.00021 0.00000 0.00000 + 7 7S 0.00003 -0.00014 0.00004 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00000 + 7 7S 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.99849 + 9 8PY 0.00000 0.00000 0.00000 0.99849 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99849 + 11 9PX 0.00000 0.00000 -0.00598 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.00598 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00598 + 14 10PX 0.00000 0.00000 0.00588 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00588 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00588 + 17 11PX 0.00000 0.00000 -0.00209 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00209 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00209 + 20 12PX 0.00000 0.00000 0.00104 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00104 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00104 + 23 13PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00033 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.00004 + 12 9PY 0.00000 0.00004 + 13 9PZ 0.00000 0.00000 0.00004 + 14 10PX -0.00004 0.00000 0.00000 0.00003 + 15 10PY 0.00000 -0.00004 0.00000 0.00000 0.00003 + 16 10PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 17 11PX 0.00001 0.00000 0.00000 -0.00001 0.00000 + 18 11PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 19 11PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 20 12PX -0.00001 0.00000 0.00000 0.00001 0.00000 + 21 12PY 0.00000 -0.00001 0.00000 0.00000 0.00001 + 22 12PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.00003 + 17 11PX 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 + 19 11PZ -0.00001 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.00000 + 22 12PZ 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00000 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.11863 + 2 2S -0.09717 1.38887 + 3 3S -0.02264 0.34395 0.13529 + 4 4S 0.00060 -0.01631 -0.04483 0.19359 + 5 5S 0.00048 -0.01368 -0.03579 0.21377 0.29084 + 6 6S 0.00006 -0.00177 -0.00534 0.04049 0.06557 + 7 7S 0.00000 -0.00002 -0.00001 0.00004 0.00007 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.01782 + 7 7S 0.00002 0.00000 + 8 8PX 0.00000 0.00000 1.99699 + 9 8PY 0.00000 0.00000 0.00000 1.99699 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.99699 + 11 9PX 0.00000 0.00000 -0.00049 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.00049 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00049 + 14 10PX 0.00000 0.00000 0.00226 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00226 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00226 + 17 11PX 0.00000 0.00000 -0.00032 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00032 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 + 20 12PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00006 + 23 13PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.00007 + 12 9PY 0.00000 0.00007 + 13 9PZ 0.00000 0.00000 0.00007 + 14 10PX -0.00006 0.00000 0.00000 0.00007 + 15 10PY 0.00000 -0.00006 0.00000 0.00000 0.00007 + 16 10PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 + 17 11PX 0.00001 0.00000 0.00000 -0.00002 0.00000 + 18 11PY 0.00000 0.00001 0.00000 0.00000 -0.00002 + 19 11PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.00007 + 17 11PX 0.00000 0.00001 + 18 11PY 0.00000 0.00000 0.00001 + 19 11PZ -0.00002 0.00000 0.00000 0.00001 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.00000 + 22 12PZ 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00000 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99996 0.99998 0.99998 0.00001 + 2 2S 1.60387 0.80489 0.79898 0.00590 + 3 3S 0.37063 0.17046 0.20016 -0.02970 + 4 4S 0.38735 0.38615 0.00119 0.38496 + 5 5S 0.52125 0.52168 -0.00043 0.52212 + 6 6S 0.11685 0.11672 0.00013 0.11659 + 7 7S 0.00010 0.00011 -0.00001 0.00012 + 8 8PX 1.99848 0.99924 0.99924 0.00000 + 9 8PY 1.99848 0.99924 0.99924 0.00000 + 10 8PZ 1.99848 0.99924 0.99924 0.00000 + 11 9PX -0.00047 -0.00023 -0.00023 0.00000 + 12 9PY -0.00047 -0.00023 -0.00023 0.00000 + 13 9PZ -0.00047 -0.00023 -0.00023 0.00000 + 14 10PX 0.00225 0.00113 0.00113 0.00000 + 15 10PY 0.00225 0.00113 0.00113 0.00000 + 16 10PZ 0.00225 0.00113 0.00113 0.00000 + 17 11PX -0.00032 -0.00016 -0.00016 0.00000 + 18 11PY -0.00032 -0.00016 -0.00016 0.00000 + 19 11PZ -0.00032 -0.00016 -0.00016 0.00000 + 20 12PX 0.00006 0.00003 0.00003 0.00000 + 21 12PY 0.00006 0.00003 0.00003 0.00000 + 22 12PZ 0.00006 0.00003 0.00003 0.00000 + 23 13PX -0.00001 0.00000 0.00000 0.00000 + 24 13PY -0.00001 0.00000 0.00000 0.00000 + 25 13PZ -0.00001 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Na 11.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Na 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 1.000000 + Electronic spatial extent (au): = 27.1560 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1752 YY= -12.1752 ZZ= -12.1752 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -57.2990 YYYY= -57.2990 ZZZZ= -57.2990 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -19.0997 XXZZ= -19.0997 YYZZ= -19.0997 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.897327638410D+02 KE= 1.618577401001D+02 + Symmetry AG KE= 1.265033592928D+02 + Symmetry B1G KE= 1.208285132668D-60 + Symmetry B2G KE= 1.230684308260D-60 + Symmetry B3G KE= 1.201196816048D-60 + Symmetry AU KE= 3.264780737951D-61 + Symmetry B1U KE= 1.178479360245D+01 + Symmetry B2U KE= 1.178479360245D+01 + Symmetry B3U KE= 1.178479360245D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -40.479966 56.275111 + 2 (A1G)--O -2.800650 6.842902 + 3 (T1U)--O -1.519772 5.892397 + 4 (T1U)--O -1.519772 5.892397 + 5 (T1U)--O -1.519772 5.892397 + 6 (A1G)--O -0.182102 0.267334 + 7 (T1U)--V 0.009513 0.015041 + 8 (T1U)--V 0.009513 0.015041 + 9 (T1U)--V 0.009513 0.015041 + 10 (A1G)--V 0.012136 0.019734 + 11 (T1U)--V 0.028824 0.065814 + 12 (T1U)--V 0.028824 0.065814 + 13 (T1U)--V 0.028824 0.065814 + 14 (EG)--V 0.057302 0.060291 + 15 (T2G)--V 0.057302 0.060291 + 16 (EG)--V 0.057302 0.060291 + 17 (T2G)--V 0.057302 0.060291 + 18 (T2G)--V 0.057302 0.060291 + 19 (A1G)--V 0.068705 0.118672 + 20 (T1U)--V 0.086831 0.150851 + 21 (T1U)--V 0.086831 0.150851 + 22 (T1U)--V 0.086831 0.150851 + 23 (EG)--V 0.166695 0.188636 + 24 (EG)--V 0.166695 0.188636 + 25 (T2G)--V 0.166695 0.188636 + 26 (T2G)--V 0.166695 0.188636 + 27 (T2G)--V 0.166695 0.188636 + 28 (A2U)--V 0.181770 0.188073 + 29 V 0.181770 0.188073 + 30 V 0.181770 0.188073 + 31 V 0.181770 0.188073 + 32 V 0.181770 0.188073 + 33 V 0.181770 0.188073 + 34 V 0.181770 0.188073 + 35 (A1G)--V 0.250949 0.585198 + 36 (T1U)--V 0.255407 0.589203 + 37 (T1U)--V 0.255407 0.589203 + 38 (T1U)--V 0.255407 0.589203 + 39 (EG)--V 0.392418 0.442184 + 40 (EG)--V 0.392418 0.442184 + 41 (T2G)--V 0.392418 0.442184 + 42 (T2G)--V 0.392418 0.442184 + 43 (T2G)--V 0.392418 0.442184 + 44 (T2G)--V 0.426021 0.437680 + 45 V 0.426021 0.437680 + 46 (T2G)--V 0.426021 0.437680 + 47 V 0.426021 0.437680 + 48 V 0.426021 0.437680 + 49 V 0.426021 0.437680 + 50 V 0.426021 0.437680 + 51 (T2G)--V 0.426021 0.437680 + 52 V 0.426021 0.437680 + 53 (A2U)--V 0.497361 0.528692 + 54 V 0.497361 0.528692 + 55 V 0.497361 0.528692 + 56 V 0.497361 0.528692 + 57 V 0.497361 0.528692 + 58 V 0.497361 0.528692 + 59 V 0.497361 0.528692 + 60 (EG)--V 0.805729 0.955356 + 61 (EG)--V 0.805729 0.955356 + 62 (T2G)--V 0.805729 0.955356 + 63 (T2G)--V 0.805729 0.955356 + 64 (T2G)--V 0.805729 0.955356 + 65 (T1U)--V 0.916794 1.111824 + 66 (T1U)--V 0.916794 1.111824 + 67 (T1U)--V 0.916794 1.111824 + 68 (T2G)--V 1.101210 1.164477 + 69 V 1.101210 1.164477 + 70 V 1.101210 1.164477 + 71 (T2G)--V 1.101210 1.164477 + 72 V 1.101210 1.164477 + 73 (T2G)--V 1.101210 1.164477 + 74 V 1.101210 1.164477 + 75 V 1.101210 1.164477 + 76 V 1.101210 1.164477 + 77 V 1.129022 1.242684 + 78 V 1.129022 1.242684 + 79 (A2U)--V 1.129022 1.242684 + 80 V 1.129022 1.242684 + 81 V 1.129022 1.242684 + 82 V 1.129022 1.242684 + 83 V 1.129022 1.242684 + 84 (A1G)--V 1.989867 5.902100 + Total kinetic energy from orbitals= 1.621250745916D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.52733 623.84674 222.60402 208.09287 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:25:17 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\Na1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpr + int\\G2\\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8586766\ + MP2=-161.8697034\MP3=-161.8703637\PUHF=-161.8586766\PMP2-0=-161.869703 + 4\MP4SDQ=-161.8707285\CCSD=-161.8707935\CCSD(T)=-161.8710227\RMSD=2.58 + 3e-09\PG=OH [O(Na1)]\\@ + + + DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. + THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... + CHARLES SCHULZ 'PEANUTS' + Job cpu time: 0 days 0 hours 15 minutes 50.9 seconds. + File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:25:17 2019. diff --git a/G09/Small_core/Atoms/avqz/O.g09_zmat b/G09/Small_core/Atoms/avqz/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Small_core/Atoms/avqz/O.inp b/G09/Small_core/Atoms/avqz/O.inp new file mode 100644 index 0000000..c30dbd6 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/O.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Small_core/Atoms/avqz/O.out b/G09/Small_core/Atoms/avqz/O.out new file mode 100644 index 0000000..6a13a92 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/O.out @@ -0,0 +1,4351 @@ + Entering Gaussian System, Link 0=g09 + Input=O.inp + Output=O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-35156.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35157. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 17:25:17 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Fri Apr 5 17:25:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 17:25:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 38 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6142000000D+05 0.1555184099D-03 + 0.9199000000D+04 0.1184405834D-02 + 0.2091000000D+04 0.6248769097D-02 + 0.5909000000D+03 0.2559127665D-01 + 0.1923000000D+03 0.8775669353D-01 + 0.6932000000D+02 0.2307291002D+00 + 0.2697000000D+02 0.4428043050D+00 + 0.1110000000D+02 0.3336804620D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.9199000000D+04 -0.7858278867D-05 + 0.5909000000D+03 -0.4745929019D-03 + 0.1923000000D+03 -0.2159162994D-02 + 0.6932000000D+02 -0.2375420471D-01 + 0.2697000000D+02 -0.1019215293D+00 + 0.1110000000D+02 -0.4532285868D+00 + 0.4682000000D+01 -0.4847930118D+00 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.5547000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2067000000D+00 0.1000000000D+01 + Atom O1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.6959000000D-01 0.1000000000D+01 + Atom O1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.6342000000D+02 0.3132750252D-01 + 0.1466000000D+02 0.2166542485D+00 + 0.4459000000D+01 0.8352428422D+00 + Atom O1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1531000000D+01 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.5302000000D+00 0.1000000000D+01 + Atom O1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1750000000D+00 0.1000000000D+01 + Atom O1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.5348000000D-01 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.3775000000D+01 0.1000000000D+01 + Atom O1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.1300000000D+01 0.1000000000D+01 + Atom O1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.4440000000D+00 0.1000000000D+01 + Atom O1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 + 0.1540000000D+00 0.1000000000D+01 + Atom O1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 + 0.2666000000D+01 0.1000000000D+01 + Atom O1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.8590000000D+00 0.1000000000D+01 + Atom O1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 + 0.3240000000D+00 0.1000000000D+01 + Atom O1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 + 0.1846000000D+01 0.1000000000D+01 + Atom O1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 + 0.7140000000D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 14 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 80 basis functions, 124 primitive gaussians, 105 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 17:25:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 4.80D-02 NBF= 20 8 8 8 3 11 11 11 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11 + Leave Link 302 at Fri Apr 5 17:25:18 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 17:25:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.35D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.6257993153843 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) + (EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (?A) + (A2U) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) + (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) + (T1G) (T1G) (T1G) (A1G) (?A) (?A) (?A) (?A) (?A) + (?A) (A2U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) + (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G) + (T1G) (T1G) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) + (EG) (EG) (T2G) (T2G) (T2G) (A1G) + Leave Link 401 at Fri Apr 5 17:25:18 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9851027. + IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206 + LenX= 32147206 LenY= 32135740 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7922797411065 + DIIS: error= 7.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7922797411065 IErMin= 1 ErrMin= 7.85D-02 + ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01 + IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + GapD= 0.350 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.44D-03 MaxDP=3.54D-02 OVMax= 1.16D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7985287638932 Delta-E= -0.006249022787 Rises=F Damp=T + DIIS: error= 3.74D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.7985287638932 IErMin= 2 ErrMin= 3.74D-02 + ErrMax= 3.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-02 BMatP= 1.11D-01 + IDIUse=3 WtCom= 6.26D-01 WtEn= 3.74D-01 + Coeff-Com: -0.606D+00 0.161D+01 + Coeff-En: 0.224D+00 0.776D+00 + Coeff: -0.295D+00 0.130D+01 + Gap= 0.297 Goal= None Shift= 0.000 + RMSDP=1.69D-03 MaxDP=6.20D-02 DE=-6.25D-03 OVMax= 1.69D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7912107261355 Delta-E= 0.007318037758 Rises=F Damp=F + DIIS: error= 3.46D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -74.7985287638932 IErMin= 3 ErrMin= 3.46D-02 + ErrMax= 3.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 2.87D-02 + IDIUse=3 WtCom= 6.54D-01 WtEn= 3.46D-01 + Coeff-Com: -0.481D+00 0.919D+00 0.562D+00 + Coeff-En: 0.000D+00 0.623D+00 0.377D+00 + Coeff: -0.314D+00 0.816D+00 0.498D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.33D-03 MaxDP=4.90D-02 DE= 7.32D-03 OVMax= 9.68D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8099811109999 Delta-E= -0.018770384864 Rises=F Damp=F + DIIS: error= 7.53D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.8099811109999 IErMin= 4 ErrMin= 7.53D-03 + ErrMax= 7.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-04 BMatP= 1.47D-02 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.53D-02 + Coeff-Com: -0.266D+00 0.497D+00 0.208D+00 0.561D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.246D+00 0.460D+00 0.192D+00 0.594D+00 + Gap= 0.320 Goal= None Shift= 0.000 + RMSDP=1.27D-04 MaxDP=4.68D-03 DE=-1.88D-02 OVMax= 9.70D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8106070409799 Delta-E= -0.000625929980 Rises=F Damp=F + DIIS: error= 5.61D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.8106070409799 IErMin= 5 ErrMin= 5.61D-03 + ErrMax= 5.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 7.43D-04 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.61D-02 + Coeff-Com: -0.129D+00 0.250D+00 0.784D-01-0.554D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.122D+00 0.236D+00 0.740D-01-0.523D+00 0.134D+01 + Gap= 0.316 Goal= None Shift= 0.000 + RMSDP=9.57D-05 MaxDP=2.86D-03 DE=-6.26D-04 OVMax= 7.91D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8109188273448 Delta-E= -0.000311786365 Rises=F Damp=F + DIIS: error= 3.00D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.8109188273448 IErMin= 6 ErrMin= 3.00D-03 + ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-05 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 + Coeff-Com: 0.529D-01-0.945D-01-0.725D-01-0.125D+00-0.948D+00 0.219D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.513D-01-0.917D-01-0.704D-01-0.121D+00-0.920D+00 0.215D+01 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.84D-04 MaxDP=6.28D-03 DE=-3.12D-04 OVMax= 1.57D-02 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8110279155690 Delta-E= -0.000109088224 Rises=F Damp=F + DIIS: error= 1.31D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.8110279155690 IErMin= 7 ErrMin= 1.31D-03 + ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 9.15D-05 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 + Coeff-Com: 0.645D-02-0.126D-01 0.142D-02 0.559D-01-0.343D+00 0.663D+00 + Coeff-Com: 0.629D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.237D+00 + Coeff-En: 0.763D+00 + Coeff: 0.637D-02-0.124D-01 0.140D-02 0.552D-01-0.338D+00 0.657D+00 + Coeff: 0.630D+00 + Gap= 0.314 Goal= None Shift= 0.000 + RMSDP=6.09D-05 MaxDP=2.27D-03 DE=-1.09D-04 OVMax= 4.90D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8110635916029 Delta-E= -0.000035676034 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -74.8110635916029 IErMin= 8 ErrMin= 1.36D-04 + ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 2.26D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 + Coeff-Com: 0.161D-02-0.320D-02-0.113D-02 0.635D-02 0.321D-01-0.756D-01 + Coeff-Com: -0.899D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.161D-02-0.319D-02-0.113D-02 0.634D-02 0.321D-01-0.755D-01 + Coeff: -0.898D-01 0.113D+01 + Gap= 0.314 Goal= None Shift= 0.000 + RMSDP=3.77D-06 MaxDP=1.11D-04 DE=-3.57D-05 OVMax= 3.21D-04 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8110638519648 Delta-E= -0.000000260362 Rises=F Damp=F + DIIS: error= 3.75D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -74.8110638519648 IErMin= 9 ErrMin= 3.75D-05 + ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.539D-04 0.120D-03-0.973D-04-0.299D-03-0.413D-02 0.920D-02 + Coeff-Com: -0.165D-01-0.204D+00 0.122D+01 + Coeff: -0.539D-04 0.120D-03-0.973D-04-0.299D-03-0.413D-02 0.920D-02 + Coeff: -0.165D-01-0.204D+00 0.122D+01 + Gap= 0.314 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=6.22D-05 DE=-2.60D-07 OVMax= 1.48D-04 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8110638785982 Delta-E= -0.000000026633 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -74.8110638785982 IErMin=10 ErrMin= 1.09D-06 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.339D-05 0.674D-05-0.156D-04-0.142D-03 0.723D-03-0.149D-02 + Coeff-Com: -0.112D-03 0.260D-01-0.116D+00 0.109D+01 + Coeff: -0.339D-05 0.674D-05-0.156D-04-0.142D-03 0.723D-03-0.149D-02 + Coeff: -0.112D-03 0.260D-01-0.116D+00 0.109D+01 + Gap= 0.314 Goal= None Shift= 0.000 + RMSDP=3.61D-08 MaxDP=1.12D-06 DE=-2.66D-08 OVMax= 3.16D-06 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8110638786132 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.02D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -74.8110638786132 IErMin=11 ErrMin= 4.02D-08 + ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 1.24D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.347D-06 0.828D-06-0.805D-06-0.651D-05-0.220D-04 0.712D-04 + Coeff-Com: -0.163D-03-0.158D-02 0.914D-02-0.116D+00 0.111D+01 + Coeff: -0.347D-06 0.828D-06-0.805D-06-0.651D-05-0.220D-04 0.712D-04 + Coeff: -0.163D-03-0.158D-02 0.914D-02-0.116D+00 0.111D+01 + Gap= 0.314 Goal= None Shift= 0.000 + RMSDP=1.99D-09 MaxDP=6.52D-08 DE=-1.51D-11 OVMax= 8.65D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.8110638786 A.U. after 11 cycles + NFock= 11 Conv=0.20D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.480763499002D+01 PE=-1.780593956487D+02 EE= 2.844069678002D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 17:25:21 2019, MaxMem= 33554432 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 80 + NBasis= 80 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 80 NOA= 5 NOB= 3 NVA= 75 NVB= 77 + Singles contribution to E2= -0.4522984527D-02 + Leave Link 801 at Fri Apr 5 17:25:22 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33137690 + LASXX= 154744 LTotXX= 154744 LenRXX= 154744 + LTotAB= 163224 MaxLAS= 2226000 LenRXY= 2226000 + NonZer= 2394000 LenScr= 4128768 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 6509512 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33137690 + LASXX= 94781 LTotXX= 94781 LenRXX= 1335600 + LTotAB= 87690 MaxLAS= 1335600 LenRXY= 87690 + NonZer= 1436400 LenScr= 2621440 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4044730 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6455756195D-02 E2= -0.3682338820D-01 + alpha-beta T2 = 0.2364309625D-01 E2= -0.1473847532D+00 + beta-beta T2 = 0.1063906567D-02 E2= -0.6267721399D-02 + ANorm= 0.1016320868D+01 + E2 = -0.1949988474D+00 EUMP2 = -0.75006062725980D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74811063879D+02 E(PMP2)= -0.75006062726D+02 + Leave Link 804 at Fri Apr 5 17:25:29 2019, MaxMem= 33554432 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9776265. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.16800798D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5307403D-02 conv= 1.00D-05. + RLE energy= -0.1923055719 + E3= -0.14107840D-01 EROMP3= -0.75020170566D+02 + E4(SDQ)= -0.44922024D-03 ROMP4(SDQ)= -0.75020619786D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19226613 E(Corr)= -75.003330008 + NORM(A)= 0.10156131D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 8.5903580D-02 conv= 1.00D-05. + RLE energy= -0.1950633724 + DE(Corr)= -0.20613745 E(CORR)= -75.017201328 Delta=-1.39D-02 + NORM(A)= 0.10162546D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 7.3595532D-02 conv= 1.00D-05. + RLE energy= -0.2010099268 + DE(Corr)= -0.20665396 E(CORR)= -75.017717836 Delta=-5.17D-04 + NORM(A)= 0.10179496D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.5069322D-02 conv= 1.00D-05. + RLE energy= -0.2138324978 + DE(Corr)= -0.20785712 E(CORR)= -75.018920998 Delta=-1.20D-03 + NORM(A)= 0.10226078D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.0345327D-02 conv= 1.00D-05. + RLE energy= -0.2096378575 + DE(Corr)= -0.21055792 E(CORR)= -75.021621796 Delta=-2.70D-03 + NORM(A)= 0.10210433D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.4827830D-03 conv= 1.00D-05. + RLE energy= -0.2097412998 + DE(Corr)= -0.20971213 E(CORR)= -75.020776009 Delta= 8.46D-04 + NORM(A)= 0.10210973D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.8722144D-04 conv= 1.00D-05. + RLE energy= -0.2097427701 + DE(Corr)= -0.20973960 E(CORR)= -75.020803479 Delta=-2.75D-05 + NORM(A)= 0.10210980D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.6248969D-04 conv= 1.00D-05. + RLE energy= -0.2097395150 + DE(Corr)= -0.20974104 E(CORR)= -75.020804916 Delta=-1.44D-06 + NORM(A)= 0.10210938D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.2319517D-05 conv= 1.00D-05. + RLE energy= -0.2097396011 + DE(Corr)= -0.20973944 E(CORR)= -75.020803318 Delta= 1.60D-06 + NORM(A)= 0.10210939D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.9181501D-05 conv= 1.00D-05. + RLE energy= -0.2097397446 + DE(Corr)= -0.20973957 E(CORR)= -75.020803444 Delta=-1.26D-07 + NORM(A)= 0.10210942D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.8858563D-06 conv= 1.00D-05. + RLE energy= -0.2097397198 + DE(Corr)= -0.20973969 E(CORR)= -75.020803566 Delta=-1.22D-07 + NORM(A)= 0.10210943D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.8092830D-06 conv= 1.00D-05. + RLE energy= -0.2097397039 + DE(Corr)= -0.20973971 E(CORR)= -75.020803585 Delta=-1.88D-08 + NORM(A)= 0.10210943D+01 + CI/CC converged in 12 iterations to DelEn=-1.88D-08 Conv= 1.00D-07 ErrA1= 1.81D-06 Conv= 1.00D-05 + Largest amplitude= 3.39D-02 + Time for triples= 171.03 seconds. + T4(CCSD)= -0.41743708D-02 + T5(CCSD)= 0.26363834D-04 + CCSD(T)= -0.75024951592D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:31:22 2019, MaxMem= 33554432 cpu: 179.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?B) (?A) (T2G) (?B) (T2G) (T2G) (?B) + (?A) (?A) (?A) (?B) (?A) (?A) (A2U) (?A) (?A) + (?A) (?A) (?C) (?B) (?C) (?C) (?B) (?D) (?D) (?D) + (?C) (?B) (?C) (?C) (?B) (?C) (?C) (?C) (?B) (A1G) + (?D) (?D) (?D) (A2U) (?D) (?D) (?D) (?E) (EG) + (?E) (?E) (EG) (?F) (?F) (?F) (?E) (T2G) (?E) + (?E) (?E) (T2G) (?E) (?E) (T2G) (?F) (?F) (A2U) + (?F) (?F) (?F) (?F) (EG) (T2G) (T2G) (T2G) (EG) + (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70680 -1.40474 -0.70275 -0.70275 -0.60657 + Alpha virt. eigenvalues -- 0.13248 0.13248 0.13587 0.14014 0.46059 + Alpha virt. eigenvalues -- 0.46059 0.47106 0.47106 0.47426 0.67899 + Alpha virt. eigenvalues -- 0.67899 0.71323 0.87457 1.30868 1.30868 + Alpha virt. eigenvalues -- 1.32262 1.32262 1.33101 1.33101 1.33379 + Alpha virt. eigenvalues -- 1.46575 1.46575 1.50050 1.50050 1.51058 + Alpha virt. eigenvalues -- 2.66640 2.66640 2.73494 3.59095 3.59095 + Alpha virt. eigenvalues -- 3.61140 3.61140 3.62601 3.62601 3.63477 + Alpha virt. eigenvalues -- 3.63477 3.63769 3.88947 3.96525 3.96525 + Alpha virt. eigenvalues -- 4.00029 4.00029 4.02123 4.02123 4.02813 + Alpha virt. eigenvalues -- 4.22604 4.22604 4.28536 4.28536 4.30412 + Alpha virt. eigenvalues -- 10.27720 10.27720 10.34921 10.49249 10.49249 + Alpha virt. eigenvalues -- 10.53034 10.53034 10.55732 10.55732 10.57347 + Alpha virt. eigenvalues -- 10.57347 10.57885 11.70774 11.70774 11.75961 + Alpha virt. eigenvalues -- 11.75961 11.79076 11.79076 11.80112 12.53075 + Alpha virt. eigenvalues -- 12.53075 12.59464 12.59464 12.61576 40.40479 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -20.70680 -1.40474 -0.70275 -0.70275 -0.60657 + 1 1 O 1S 0.58645 -0.13233 0.00000 0.00000 0.00000 + 2 2S -0.44769 0.23756 0.00000 0.00000 0.00000 + 3 3S 0.01758 0.28836 0.00000 0.00000 0.00000 + 4 4S -0.00329 0.58876 0.00000 0.00000 0.00000 + 5 5S 0.00130 0.27316 0.00000 0.00000 0.00000 + 6 6S -0.00034 0.00317 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.19624 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.19624 + 9 7PZ 0.00000 0.00000 0.18966 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.36677 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.36677 + 12 8PZ 0.00000 0.00000 0.34600 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.45770 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.45770 + 15 9PZ 0.00000 0.00000 0.44177 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.21445 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.21445 + 18 10PZ 0.00000 0.00000 0.26210 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00277 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00277 + 21 11PZ 0.00000 0.00000 0.01700 0.00000 0.00000 + 22 12D 0 -0.00008 0.00082 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00038 -0.00019 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00003 0.00288 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00003 0.00211 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.00158 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.00295 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00295 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.00330 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -0.00574 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.00574 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -0.00221 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.00289 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00289 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V (T2G)--V + Eigenvalues -- 0.13248 0.13248 0.13587 0.14014 0.46059 + 1 1 O 1S 0.00000 0.00000 0.02839 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.06619 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.15952 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.15279 0.00000 0.00000 + 5 5S 0.00000 0.00000 -1.12193 0.00000 0.00000 + 6 6S 0.00000 0.00000 1.65140 0.00000 0.00000 + 7 7PX 0.00000 -0.02924 0.00000 0.00000 0.00000 + 8 7PY -0.02924 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.03585 0.00000 + 10 8PX 0.00000 -0.08408 0.00000 0.00000 0.00000 + 11 8PY -0.08408 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.09655 0.00000 + 13 9PX 0.00000 0.00889 0.00000 0.00000 0.00000 + 14 9PY 0.00889 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -0.00085 0.00000 + 16 10PX 0.00000 -0.41734 0.00000 0.00000 0.00000 + 17 10PY -0.41734 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.43499 0.00000 + 19 11PX 0.00000 1.21705 0.00000 0.00000 0.00000 + 20 11PY 1.21705 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 1.22061 0.00000 + 22 12D 0 0.00000 0.00000 0.00036 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00789 + 27 13D 0 0.00000 0.00000 0.00062 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.07014 + 32 14D 0 0.00000 0.00000 0.00426 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.19110 + 37 15D 0 0.00000 0.00000 -0.02028 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 1.10029 + 42 16F 0 0.00000 0.00000 0.00000 0.00034 0.00000 + 43 16F+1 0.00000 0.00023 0.00000 0.00000 0.00000 + 44 16F-1 0.00023 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00157 0.00000 + 50 17F+1 0.00000 0.00121 0.00000 0.00000 0.00000 + 51 17F-1 0.00121 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 -0.00262 0.00000 + 57 18F+1 0.00000 -0.00218 0.00000 0.00000 0.00000 + 58 18F-1 -0.00218 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00021 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.00203 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V (T2G)--V (T2G)--V V V + Eigenvalues -- 0.46059 0.47106 0.47106 0.47426 0.67899 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00099 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.00764 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.03110 0.00000 + 5 5S 0.00000 0.00000 0.00000 -0.06182 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.04550 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.13159 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.09563 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.84411 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 1.76926 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.75233 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.00800 0.00000 + 23 12D+1 0.00000 -0.00798 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 -0.00798 0.00000 0.00000 + 25 12D+2 -0.00789 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.07153 0.00000 + 28 13D+1 0.00000 0.07122 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.07122 0.00000 0.00000 + 30 13D+2 0.07014 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.19497 0.00000 + 33 14D+1 0.00000 -0.19433 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -0.19433 0.00000 0.00000 + 35 14D+2 -0.19110 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 1.10194 0.00000 + 38 15D+1 0.00000 1.10188 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 1.10188 0.00000 0.00000 + 40 15D+2 1.10029 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00080 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00392 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.01499 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00033 0.00000 + 64 19G+1 0.00000 0.00030 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00030 0.00000 0.00000 + 66 19G+2 0.00021 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00311 0.00000 + 73 20G+1 0.00000 -0.00285 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 -0.00285 0.00000 0.00000 + 75 20G+2 -0.00203 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.67899 0.71323 0.87457 1.30868 1.30868 + 1 1 O 1S 0.00000 0.00000 0.08658 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.10621 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.21790 0.00000 0.00000 + 4 4S 0.00000 0.00000 -2.43005 0.00000 0.00000 + 5 5S 0.00000 0.00000 3.35306 0.00000 0.00000 + 6 6S 0.00000 0.00000 -1.33626 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY -0.13159 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -0.14160 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY -0.09563 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 -0.10888 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY -0.84411 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 -0.86336 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 1.76926 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 1.75752 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY -0.75233 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 -0.74691 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.00053 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.01010 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.02541 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.02430 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00101 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00080 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.03523 + 48 16F-3 0.00000 0.00000 0.00000 0.03523 0.00000 + 49 17F 0 0.00000 0.00498 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00392 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.19871 + 55 17F-3 0.00000 0.00000 0.00000 -0.19871 0.00000 + 56 18F 0 0.00000 -0.01897 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 -0.01499 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 1.10428 + 62 18F-3 0.00000 0.00000 0.00000 1.10428 0.00000 + 63 19G 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00009 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (A2U)--V V V V V + Eigenvalues -- 1.32262 1.32262 1.33101 1.33101 1.33379 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.00053 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.00053 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 + 10 8PX 0.00000 0.00000 0.00349 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00349 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00288 + 13 9PX 0.00000 0.00000 -0.01226 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -0.01226 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01756 + 16 10PX 0.00000 0.00000 0.02563 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.02563 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.03177 + 19 11PX 0.00000 0.00000 -0.00846 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.00846 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01077 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.03575 + 43 16F+1 0.00000 0.00000 0.03568 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.03568 0.00000 + 45 16F+2 0.00000 0.03552 0.00000 0.00000 0.00000 + 46 16F-2 0.03552 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.20194 + 50 17F+1 0.00000 0.00000 -0.20161 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.20161 0.00000 + 52 17F+2 0.00000 -0.20056 0.00000 0.00000 0.00000 + 53 17F-2 -0.20056 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 1.10565 + 57 18F+1 0.00000 0.00000 1.10555 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 1.10555 0.00000 + 59 18F+2 0.00000 1.10515 0.00000 0.00000 0.00000 + 60 18F-2 1.10515 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.46575 1.46575 1.50050 1.50050 1.51058 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00067 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00142 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.01862 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.05372 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.05531 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.02310 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.05695 + 23 12D+1 0.00000 0.00000 0.05674 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.05674 0.00000 + 25 12D+2 0.00000 0.05602 0.00000 0.00000 0.00000 + 26 12D-2 0.05602 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.10306 + 28 13D+1 0.00000 0.00000 -0.10286 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 -0.10286 0.00000 + 30 13D+2 0.00000 -0.10124 0.00000 0.00000 0.00000 + 31 13D-2 -0.10124 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 1.34195 + 33 14D+1 0.00000 0.00000 1.34206 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 1.34206 0.00000 + 35 14D+2 0.00000 1.34127 0.00000 0.00000 0.00000 + 36 14D-2 1.34127 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.71278 + 38 15D+1 0.00000 0.00000 -0.71336 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.71336 0.00000 + 40 15D+2 0.00000 -0.71504 0.00000 0.00000 0.00000 + 41 15D-2 -0.71504 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00042 + 64 19G+1 0.00000 0.00000 -0.00039 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00039 0.00000 + 66 19G+2 0.00000 -0.00029 0.00000 0.00000 0.00000 + 67 19G-2 -0.00029 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.01078 + 73 20G+1 0.00000 0.00000 -0.00984 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00984 0.00000 + 75 20G+2 0.00000 -0.00695 0.00000 0.00000 0.00000 + 76 20G-2 -0.00695 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 2.66640 2.66640 2.73494 3.59095 3.59095 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX -0.20413 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.20413 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.20759 0.00000 0.00000 + 10 8PX -1.22900 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -1.22900 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -1.22963 0.00000 0.00000 + 13 9PX 1.97985 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 1.97985 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 1.97458 0.00000 0.00000 + 16 10PX -1.10005 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -1.10005 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 -1.10166 0.00000 0.00000 + 19 11PX 0.33653 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.33653 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.33529 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00489 0.00000 0.00000 + 43 16F+1 0.00397 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00397 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.02104 0.00000 0.00000 + 50 17F+1 -0.01667 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 -0.01667 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.01231 0.00000 0.00000 + 57 18F+1 0.00971 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00971 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.15955 + 71 19G-4 0.00000 0.00000 0.00000 -0.15955 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 1.07879 + 80 20G-4 0.00000 0.00000 0.00000 1.07879 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 3.61140 3.61140 3.62601 3.62601 3.63477 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00092 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00064 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00064 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00343 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00249 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00249 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00934 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00656 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00656 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00290 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -0.00202 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 -0.00202 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.16079 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.16053 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 -0.16053 0.00000 + 68 19G+3 -0.16012 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 -0.16012 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 1.07927 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 1.07919 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 1.07919 0.00000 + 77 20G+3 1.07904 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 1.07904 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V (A1G)--V V V + Eigenvalues -- 3.63477 3.63769 3.88947 3.96525 3.96525 + 1 1 O 1S 0.00000 -0.00004 0.13659 0.00000 0.00000 + 2 2S 0.00000 0.00015 -0.59695 0.00000 0.00000 + 3 3S 0.00000 0.00081 -3.18960 0.00000 0.00000 + 4 4S 0.00000 -0.00109 4.18840 0.00000 0.00000 + 5 5S 0.00000 0.00061 -2.35886 0.00000 0.00000 + 6 6S 0.00000 -0.00018 0.65494 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00101 0.00620 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00092 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00374 -0.00873 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00343 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.01025 0.01179 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00934 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00318 -0.00569 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 -0.00290 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 -0.09068 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.09068 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 1.29205 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 1.29205 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 -0.61931 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.61931 + 63 19G 0 0.00000 -0.16088 -0.00002 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.16079 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 1.07930 0.00022 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 1.07927 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V (A2U)--V V V V + Eigenvalues -- 4.00029 4.00029 4.02123 4.02123 4.02813 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00022 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00022 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00074 + 10 8PX 0.00000 0.00000 -0.01230 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -0.01230 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01731 + 13 9PX 0.00000 0.00000 0.02766 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.02766 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.03276 + 16 10PX 0.00000 0.00000 -0.01386 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.01386 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.01833 + 19 11PX 0.00000 0.00000 0.00412 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00412 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00515 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.09156 + 43 16F+1 0.00000 0.00000 -0.09148 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.09148 0.00000 + 45 16F+2 -0.09121 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 -0.09121 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 1.29199 + 50 17F+1 0.00000 0.00000 1.29203 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 1.29203 0.00000 + 52 17F+2 1.29212 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 1.29212 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.61677 + 57 18F+1 0.00000 0.00000 -0.61708 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.61708 0.00000 + 59 18F+2 -0.61794 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 -0.61794 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + V (EG)--V V V (EG)--V + Eigenvalues -- 4.22604 4.22604 4.28536 4.28536 4.30412 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00106 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00161 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00951 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.02497 + 5 5S 0.00000 0.00000 0.00000 0.00000 -0.02460 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00711 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.04985 + 23 12D+1 0.00000 0.00000 0.00000 -0.04996 0.00000 + 24 12D-1 0.00000 0.00000 -0.04996 0.00000 0.00000 + 25 12D+2 0.00000 -0.05022 0.00000 0.00000 0.00000 + 26 12D-2 -0.05022 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 1.38727 + 28 13D+1 0.00000 0.00000 0.00000 1.38742 0.00000 + 29 13D-1 0.00000 0.00000 1.38742 0.00000 0.00000 + 30 13D+2 0.00000 1.38775 0.00000 0.00000 0.00000 + 31 13D-2 1.38775 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.07431 + 33 14D+1 0.00000 0.00000 0.00000 -1.07460 0.00000 + 34 14D-1 0.00000 0.00000 -1.07460 0.00000 0.00000 + 35 14D+2 0.00000 -1.07592 0.00000 0.00000 0.00000 + 36 14D-2 -1.07592 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.37669 + 38 15D+1 0.00000 0.00000 0.00000 0.37710 0.00000 + 39 15D-1 0.00000 0.00000 0.37710 0.00000 0.00000 + 40 15D+2 0.00000 0.37846 0.00000 0.00000 0.00000 + 41 15D-2 0.37846 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00725 + 64 19G+1 0.00000 0.00000 0.00000 -0.00662 0.00000 + 65 19G-1 0.00000 0.00000 -0.00662 0.00000 0.00000 + 66 19G+2 0.00000 -0.00468 0.00000 0.00000 0.00000 + 67 19G-2 -0.00468 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.00059 + 73 20G+1 0.00000 0.00000 0.00000 -0.00055 0.00000 + 74 20G-1 0.00000 0.00000 -0.00055 0.00000 0.00000 + 75 20G+2 0.00000 -0.00043 0.00000 0.00000 0.00000 + 76 20G-2 -0.00043 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + V V V V (T2G)--V + Eigenvalues -- 10.27720 10.27720 10.34921 10.49249 10.49249 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX -1.42393 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -1.42393 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -1.42315 0.00000 0.00000 + 10 8PX 1.81252 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 1.81252 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 1.81468 0.00000 0.00000 + 13 9PX -1.15637 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -1.15637 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -1.15712 0.00000 0.00000 + 16 10PX 0.49921 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.49921 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.49880 0.00000 0.00000 + 19 11PX -0.14981 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 -0.14981 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -0.14962 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.01730 0.00000 0.00000 + 43 16F+1 -0.01374 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.01374 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.01125 0.00000 0.00000 + 50 17F+1 0.00896 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00896 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -0.00456 0.00000 0.00000 + 57 18F+1 -0.00365 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -0.00365 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 1.18644 + 71 19G-4 0.00000 0.00000 0.00000 1.18644 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.51895 + 80 20G-4 0.00000 0.00000 0.00000 -0.51895 0.00000 + 61 62 63 64 65 + V V V (T2G)--V V + Eigenvalues -- 10.53034 10.53034 10.55732 10.55732 10.57347 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00356 + 25 12D+2 0.00000 0.00000 0.00000 0.00254 0.00000 + 26 12D-2 0.00000 0.00000 0.00254 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00504 + 30 13D+2 0.00000 0.00000 0.00000 0.00356 0.00000 + 31 13D-2 0.00000 0.00000 0.00356 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00277 + 35 14D+2 0.00000 0.00000 0.00000 -0.00195 0.00000 + 36 14D-2 0.00000 0.00000 -0.00195 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00071 + 40 15D+2 0.00000 0.00000 0.00000 0.00050 0.00000 + 41 15D-2 0.00000 0.00000 0.00050 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 1.18625 + 66 19G+2 0.00000 0.00000 0.00000 1.18629 0.00000 + 67 19G-2 0.00000 0.00000 1.18629 0.00000 0.00000 + 68 19G+3 1.18636 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 1.18636 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.51784 + 75 20G+2 0.00000 0.00000 0.00000 -0.51806 0.00000 + 76 20G-2 0.00000 0.00000 -0.51806 0.00000 0.00000 + 77 20G+3 -0.51843 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.51843 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + V (T2G)--V V V (A2U)--V + Eigenvalues -- 10.57347 10.57885 11.70774 11.70774 11.75961 + 1 1 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00004 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.00004 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00389 0.00000 0.00000 0.00000 + 23 12D+1 0.00356 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00553 0.00000 0.00000 0.00000 + 28 13D+1 0.00504 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -0.00304 0.00000 0.00000 0.00000 + 33 14D+1 -0.00277 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00078 0.00000 0.00000 0.00000 + 38 15D+1 0.00071 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 1.19623 + 47 16F+3 0.00000 0.00000 1.19628 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 1.19628 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.70706 + 54 17F+3 0.00000 0.00000 -0.70770 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.70770 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.26323 + 61 18F+3 0.00000 0.00000 0.26367 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.26367 0.00000 + 63 19G 0 0.00000 1.18623 0.00000 0.00000 0.00000 + 64 19G+1 1.18625 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.51776 0.00000 0.00000 0.00000 + 73 20G+1 -0.51784 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + V V V V (EG)--V + Eigenvalues -- 11.75961 11.79076 11.79076 11.80112 12.53075 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.01507 0.00000 0.00000 + 8 7PY 0.00000 -0.01507 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.01936 0.00000 + 10 8PX 0.00000 0.00000 0.02484 0.00000 0.00000 + 11 8PY 0.00000 0.02484 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.03044 0.00000 + 13 9PX 0.00000 0.00000 -0.01568 0.00000 0.00000 + 14 9PY 0.00000 -0.01568 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -0.02046 0.00000 + 16 10PX 0.00000 0.00000 0.00699 0.00000 0.00000 + 17 10PY 0.00000 0.00699 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00835 0.00000 + 19 11PX 0.00000 0.00000 -0.00199 0.00000 0.00000 + 20 11PY 0.00000 -0.00199 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00251 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 1.36900 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -1.15129 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.54441 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.18007 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 1.19606 0.00000 + 43 16F+1 0.00000 0.00000 1.19611 0.00000 0.00000 + 44 16F-1 0.00000 1.19611 0.00000 0.00000 0.00000 + 45 16F+2 1.19623 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.70647 0.00000 + 50 17F+1 0.00000 0.00000 -0.70663 0.00000 0.00000 + 51 17F-1 0.00000 -0.70663 0.00000 0.00000 0.00000 + 52 17F+2 -0.70706 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.26284 0.00000 + 57 18F+1 0.00000 0.00000 0.26294 0.00000 0.00000 + 58 18F-1 0.00000 0.26294 0.00000 0.00000 0.00000 + 59 18F+2 0.26323 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00228 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00071 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + (T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V + Eigenvalues -- 12.53075 12.59464 12.59464 12.61576 40.40479 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.00043 2.12880 + 2 2S 0.00000 0.00000 0.00000 0.00254 2.90141 + 3 3S 0.00000 0.00000 0.00000 0.01334 2.18194 + 4 4S 0.00000 0.00000 0.00000 -0.01707 -1.77077 + 5 5S 0.00000 0.00000 0.00000 0.00860 0.86522 + 6 6S 0.00000 0.00000 0.00000 -0.00245 -0.24201 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 1.36895 -0.00007 + 23 12D+1 0.00000 0.00000 1.36897 0.00000 0.00000 + 24 12D-1 0.00000 1.36897 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 1.36900 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -1.15153 0.00051 + 28 13D+1 0.00000 0.00000 -1.15146 0.00000 0.00000 + 29 13D-1 0.00000 -1.15146 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 -1.15129 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.54373 -0.00044 + 33 14D+1 0.00000 0.00000 0.54390 0.00000 0.00000 + 34 14D-1 0.00000 0.54390 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.54441 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 -0.17972 0.00018 + 38 15D+1 0.00000 0.00000 -0.17981 0.00000 0.00000 + 39 15D-1 0.00000 -0.17981 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 -0.18007 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.00350 0.00000 + 64 19G+1 0.00000 0.00000 -0.00320 0.00000 0.00000 + 65 19G-1 0.00000 -0.00320 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 -0.00228 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00108 0.00000 + 73 20G+1 0.00000 0.00000 0.00099 0.00000 0.00000 + 74 20G-1 0.00000 0.00099 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00071 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 0.36143 + 2 2S -0.29399 0.25687 + 3 3S -0.02785 0.06063 0.08346 + 4 4S -0.07984 0.14134 0.16972 0.34665 + 5 5S -0.03538 0.06431 0.07879 0.16082 0.07462 + 6 6S -0.00062 0.00090 0.00091 0.00187 0.00087 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.00016 0.00023 0.00023 0.00048 0.00022 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00025 -0.00022 -0.00005 -0.00011 -0.00005 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00040 0.00069 0.00083 0.00169 0.00079 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00026 0.00049 0.00061 0.00124 0.00058 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.03851 + 8 7PY 0.00000 0.00000 0.03851 + 9 7PZ 0.00000 0.00000 0.00000 0.03597 + 10 8PX 0.00000 0.07197 0.00000 0.00000 0.13452 + 11 8PY 0.00000 0.00000 0.07197 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.06562 0.00000 + 13 9PX 0.00000 0.08982 0.00000 0.00000 0.16787 + 14 9PY 0.00000 0.00000 0.08982 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.08379 0.00000 + 16 10PX 0.00000 0.04208 0.00000 0.00000 0.07865 + 17 10PY 0.00000 0.00000 0.04208 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.04971 0.00000 + 19 11PX 0.00000 0.00054 0.00000 0.00000 0.00102 + 20 11PY 0.00000 0.00000 0.00054 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00322 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.00030 0.00000 + 43 16F+1 0.00000 -0.00058 0.00000 0.00000 -0.00108 + 44 16F-1 0.00000 0.00000 -0.00058 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.00063 0.00000 + 50 17F+1 0.00000 -0.00113 0.00000 0.00000 -0.00211 + 51 17F-1 0.00000 0.00000 -0.00113 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 -0.00042 0.00000 + 57 18F+1 0.00000 -0.00057 0.00000 0.00000 -0.00106 + 58 18F-1 0.00000 0.00000 -0.00057 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.13452 + 12 8PZ 0.00000 0.11972 + 13 9PX 0.00000 0.00000 0.20949 + 14 9PY 0.16787 0.00000 0.00000 0.20949 + 15 9PZ 0.00000 0.15285 0.00000 0.00000 0.19516 + 16 10PX 0.00000 0.00000 0.09815 0.00000 0.00000 + 17 10PY 0.07865 0.00000 0.00000 0.09815 0.00000 + 18 10PZ 0.00000 0.09069 0.00000 0.00000 0.11579 + 19 11PX 0.00000 0.00000 0.00127 0.00000 0.00000 + 20 11PY 0.00102 0.00000 0.00000 0.00127 0.00000 + 21 11PZ 0.00000 0.00588 0.00000 0.00000 0.00751 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00055 0.00000 0.00000 -0.00070 + 43 16F+1 0.00000 0.00000 -0.00135 0.00000 0.00000 + 44 16F-1 -0.00108 0.00000 0.00000 -0.00135 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.00114 0.00000 0.00000 -0.00146 + 50 17F+1 0.00000 0.00000 -0.00263 0.00000 0.00000 + 51 17F-1 -0.00211 0.00000 0.00000 -0.00263 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.00077 0.00000 0.00000 -0.00098 + 57 18F+1 0.00000 0.00000 -0.00132 0.00000 0.00000 + 58 18F-1 -0.00106 0.00000 0.00000 -0.00132 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.04599 + 17 10PY 0.00000 0.04599 + 18 10PZ 0.00000 0.00000 0.06869 + 19 11PX 0.00059 0.00000 0.00000 0.00001 + 20 11PY 0.00000 0.00059 0.00000 0.00000 0.00001 + 21 11PZ 0.00000 0.00000 0.00445 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.00041 0.00000 0.00000 + 43 16F+1 -0.00063 0.00000 0.00000 -0.00001 0.00000 + 44 16F-1 0.00000 -0.00063 0.00000 0.00000 -0.00001 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.00086 0.00000 0.00000 + 50 17F+1 -0.00123 0.00000 0.00000 -0.00002 0.00000 + 51 17F-1 0.00000 -0.00123 0.00000 0.00000 -0.00002 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -0.00058 0.00000 0.00000 + 57 18F+1 -0.00062 0.00000 0.00000 -0.00001 0.00000 + 58 18F-1 0.00000 -0.00062 0.00000 0.00000 -0.00001 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00029 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00006 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00001 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00001 + 44 16F-1 0.00000 0.00000 0.00000 0.00001 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00001 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00003 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00001 + 58 18F-1 0.00000 0.00000 0.00001 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 0.36143 + 2 2S -0.29399 0.25687 + 3 3S -0.02785 0.06063 0.08346 + 4 4S -0.07984 0.14134 0.16972 0.34665 + 5 5S -0.03538 0.06431 0.07879 0.16082 0.07462 + 6 6S -0.00062 0.00090 0.00091 0.00187 0.00087 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.00016 0.00023 0.00023 0.00048 0.00022 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00025 -0.00022 -0.00005 -0.00011 -0.00005 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00040 0.00069 0.00083 0.00169 0.00079 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00026 0.00049 0.00061 0.00124 0.00058 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.03597 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.06562 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.08379 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.04971 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00322 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.00030 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.00063 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 -0.00042 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.11972 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.15285 0.00000 0.00000 0.19516 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.09069 0.00000 0.00000 0.11579 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00588 0.00000 0.00000 0.00751 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00055 0.00000 0.00000 -0.00070 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.00114 0.00000 0.00000 -0.00146 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.00077 0.00000 0.00000 -0.00098 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.06869 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00445 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.00041 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.00086 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -0.00058 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00029 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00006 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00001 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00001 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00000 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 0.72287 + 2 2S 0.49250 0.51373 + 3 3S -0.01885 -0.07765 0.16693 + 4 4S -0.02865 -0.10659 0.28874 0.69330 + 5 5S -0.00625 -0.02507 0.08540 0.26981 0.14924 + 6 6S -0.00005 -0.00016 0.00050 0.00187 0.00140 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.03851 + 8 7PY 0.00000 0.00000 0.03851 + 9 7PZ 0.00000 0.00000 0.00000 0.07195 + 10 8PX 0.00000 0.04693 0.00000 0.00000 0.13452 + 11 8PY 0.00000 0.00000 0.04693 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.08558 0.00000 + 13 9PX 0.00000 0.02400 0.00000 0.00000 0.11996 + 14 9PY 0.00000 0.00000 0.02400 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.04478 0.00000 + 16 10PX 0.00000 0.00336 0.00000 0.00000 0.02256 + 17 10PY 0.00000 0.00000 0.00336 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00793 0.00000 + 19 11PX 0.00000 0.00001 0.00000 0.00000 0.00008 + 20 11PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00012 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.13452 + 12 8PZ 0.00000 0.23944 + 13 9PX 0.00000 0.00000 0.20949 + 14 9PY 0.11996 0.00000 0.00000 0.20949 + 15 9PZ 0.00000 0.21845 0.00000 0.00000 0.39032 + 16 10PX 0.00000 0.00000 0.06809 0.00000 0.00000 + 17 10PY 0.02256 0.00000 0.00000 0.06809 0.00000 + 18 10PZ 0.00000 0.05203 0.00000 0.00000 0.16063 + 19 11PX 0.00000 0.00000 0.00032 0.00000 0.00000 + 20 11PY 0.00008 0.00000 0.00000 0.00032 0.00000 + 21 11PZ 0.00000 0.00092 0.00000 0.00000 0.00380 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.04599 + 17 10PY 0.00000 0.04599 + 18 10PZ 0.00000 0.00000 0.13739 + 19 11PX 0.00039 0.00000 0.00000 0.00001 + 20 11PY 0.00000 0.00039 0.00000 0.00000 0.00001 + 21 11PZ 0.00000 0.00000 0.00588 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00058 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00002 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00001 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00001 + 44 16F-1 0.00000 0.00000 0.00000 0.00001 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00002 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00003 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00001 + 57 18F+1 0.00000 0.00001 + 58 18F-1 0.00000 0.00000 0.00001 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.16156 0.58078 0.58078 0.00000 + 2 2S 0.79676 0.39838 0.39838 0.00000 + 3 3S 0.44506 0.22253 0.22253 0.00000 + 4 4S 1.11848 0.55924 0.55924 0.00000 + 5 5S 0.47453 0.23726 0.23726 0.00000 + 6 6S 0.00357 0.00179 0.00179 0.00000 + 7 7PX 0.11281 0.11281 0.00000 0.11281 + 8 7PY 0.11281 0.11281 0.00000 0.11281 + 9 7PZ 0.21037 0.10518 0.10518 0.00000 + 10 8PX 0.32405 0.32405 0.00000 0.32405 + 11 8PY 0.32405 0.32405 0.00000 0.32405 + 12 8PZ 0.59642 0.29821 0.29821 0.00000 + 13 9PX 0.42186 0.42186 0.00000 0.42186 + 14 9PY 0.42186 0.42186 0.00000 0.42186 + 15 9PZ 0.81799 0.40899 0.40899 0.00000 + 16 10PX 0.14038 0.14038 0.00000 0.14038 + 17 10PY 0.14038 0.14038 0.00000 0.14038 + 18 10PZ 0.36386 0.18193 0.18193 0.00000 + 19 11PX 0.00081 0.00081 0.00000 0.00081 + 20 11PY 0.00081 0.00081 0.00000 0.00081 + 21 11PZ 0.01130 0.00565 0.00565 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00002 0.00001 0.00001 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00002 0.00001 0.00001 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00001 0.00001 0.00001 0.00000 + 43 16F+1 0.00002 0.00002 0.00000 0.00002 + 44 16F-1 0.00002 0.00002 0.00000 0.00002 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00004 0.00002 0.00002 0.00000 + 50 17F+1 0.00005 0.00005 0.00000 0.00005 + 51 17F-1 0.00005 0.00005 0.00000 0.00005 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00002 0.00001 0.00001 0.00000 + 57 18F+1 0.00002 0.00002 0.00000 0.00002 + 58 18F-1 0.00002 0.00002 0.00000 0.00002 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 11.2129 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.6155 YY= -4.6155 ZZ= -5.8507 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4117 YY= 0.4117 ZZ= -0.8235 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.0918 YYYY= -3.0918 ZZZZ= -4.9028 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.0306 XXZZ= -1.3336 YYZZ= -1.3336 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780593963415D+02 KE= 7.480763499002D+01 + Symmetry AG KE= 6.464436869861D+01 + Symmetry B1G KE=-9.977354276436D-56 + Symmetry B2G KE= 3.411300892319D-37 + Symmetry B3G KE= 3.411300892318D-37 + Symmetry AU KE= 3.661004429297D-36 + Symmetry B1U KE= 4.905857879384D+00 + Symmetry B2U KE= 2.628704206015D+00 + Symmetry B3U KE= 2.628704206015D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.706796 29.223503 + 2 (A1G)--O -1.404738 3.098681 + 3 O -0.702747 2.452929 + 4 O -0.702747 2.628704 + 5 O -0.606568 2.628704 + 6 V 0.132483 0.203448 + 7 V 0.132483 0.203448 + 8 V 0.135872 0.326998 + 9 V 0.140144 0.235084 + 10 (T2G)--V 0.460588 0.507040 + 11 V 0.460588 0.507040 + 12 (T2G)--V 0.471062 0.506839 + 13 (T2G)--V 0.471062 0.506839 + 14 V 0.474262 0.506771 + 15 V 0.678992 1.388825 + 16 V 0.678992 1.388825 + 17 V 0.713229 1.508688 + 18 V 0.874573 1.992253 + 19 V 1.308678 1.372730 + 20 V 1.308678 1.372730 + 21 (A2U)--V 1.322620 1.372525 + 22 V 1.322620 1.372525 + 23 V 1.331007 1.372254 + 24 V 1.331007 1.372254 + 25 V 1.333787 1.372224 + 26 V 1.465755 1.861274 + 27 V 1.465755 1.861274 + 28 V 1.500504 1.861238 + 29 V 1.500504 1.861238 + 30 V 1.510581 1.861383 + 31 V 2.666395 5.274754 + 32 V 2.666395 5.274754 + 33 V 2.734944 5.319825 + 34 V 3.590947 3.756879 + 35 V 3.590947 3.756879 + 36 V 3.611400 3.756764 + 37 V 3.611400 3.756764 + 38 V 3.626007 3.756611 + 39 V 3.626007 3.756611 + 40 V 3.634770 3.756490 + 41 V 3.634770 3.756490 + 42 V 3.637691 3.756445 + 43 (A1G)--V 3.889469 9.295747 + 44 V 3.965255 4.430290 + 45 V 3.965255 4.430290 + 46 V 4.000288 4.430112 + 47 (A2U)--V 4.000288 4.430112 + 48 V 4.021234 4.429660 + 49 V 4.021234 4.429660 + 50 V 4.028135 4.429784 + 51 V 4.226044 5.645285 + 52 (EG)--V 4.226044 5.645285 + 53 V 4.285356 5.646464 + 54 V 4.285356 5.646464 + 55 (EG)--V 4.304125 5.646588 + 56 V 10.277195 19.969860 + 57 V 10.277195 19.969860 + 58 V 10.349211 19.948492 + 59 V 10.492492 11.515444 + 60 (T2G)--V 10.492492 11.515444 + 61 V 10.530344 11.515559 + 62 V 10.530344 11.515559 + 63 V 10.557316 11.515567 + 64 (T2G)--V 10.557316 11.515567 + 65 V 10.573473 11.515542 + 66 V 10.573473 11.515542 + 67 (T2G)--V 10.578854 11.515528 + 68 V 11.707740 13.941117 + 69 V 11.707740 13.941117 + 70 (A2U)--V 11.759612 13.941501 + 71 V 11.759612 13.941501 + 72 V 11.790760 13.941982 + 73 V 11.790760 13.941982 + 74 V 11.801122 13.942460 + 75 (EG)--V 12.530753 16.919918 + 76 (T2G)--V 12.530753 16.919918 + 77 (T2G)--V 12.594640 16.919121 + 78 (T2G)--V 12.594640 16.919121 + 79 (EG)--V 12.615762 16.918641 + 80 (A1G)--V 40.404793 99.582191 + Total kinetic energy from orbitals= 8.006504340205D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.054807 2.054807 -4.109614 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -4.1096 297.369 106.109 99.192 0.0000 0.0000 1.0000 + 1 O(17) Bbb 2.0548 -148.684 -53.054 -49.596 1.0000 0.0000 0.0000 + Bcc 2.0548 -148.684 -53.054 -49.596 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:31:23 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\O1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpri + nt\\G2\\0,3\O\\Version=ES64L-G09RevD.01\HF=-74.8110639\MP2=-75.0060627 + \MP3=-75.0201706\PUHF=-74.8110639\PMP2-0=-75.0060627\MP4SDQ=-75.020619 + 8\CCSD=-75.0208036\CCSD(T)=-75.0249516\RMSD=1.993e-09\PG=OH [O(O1)]\\@ + + + THE IRISH PIG + 'TWAS AN EVENING IN NOVEMBER, + AS I VERY WELL REMEMBER + I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, + BUT MY KNEES WERE ALL A'FLUTTER + SO I LANDED IN THE GUTTER, + AND A PIG CAME UP AND LAY DOWN BY MY SIDE. + + YES, I LAY THERE IN THE GUTTER + THINKING THOUGHTS I COULD NOT UTTER + WHEN A COLLEEN PASSING BY DID SOFTLY SAY, + 'YE CAN TELL A MAN THAT BOOZES + BY THE COMPANY THAT HE CHOOSES.' - + AT THAT, THE PIG GOT UP AND WALKED AWAY! + -- THE ECONOMIST, AUGUST 23, 1986 + Job cpu time: 0 days 0 hours 3 minutes 10.8 seconds. + File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:31:23 2019. diff --git a/G09/Small_core/Atoms/avqz/P.g09_zmat b/G09/Small_core/Atoms/avqz/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Small_core/Atoms/avqz/P.inp b/G09/Small_core/Atoms/avqz/P.inp new file mode 100644 index 0000000..157de62 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/P.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Small_core/Atoms/avqz/P.out b/G09/Small_core/Atoms/avqz/P.out new file mode 100644 index 0000000..a26ee51 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/P.out @@ -0,0 +1,4691 @@ + Entering Gaussian System, Link 0=g09 + Input=P.inp + Output=P.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-35208.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35209. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 17:31:23 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + P + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 31 + AtmWgt= 30.9737634 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 1.1316000 + AtZNuc= 15.0000000 + Leave Link 101 at Fri Apr 5 17:31:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry P(4) + Framework group OH[O(P)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 17:31:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6152000000D+06 0.2473994318D-04 + 0.9212000000D+05 0.1923907731D-03 + 0.2095000000D+05 0.1011599217D-02 + 0.5920000000D+04 0.4270806046D-02 + 0.1922000000D+04 0.1540920507D-01 + 0.6880000000D+03 0.4857297709D-01 + 0.2650000000D+03 0.1299736593D+00 + 0.1082000000D+03 0.2742302340D+00 + 0.4622000000D+02 0.3846149291D+00 + 0.2023000000D+02 0.2549007166D+00 + 0.7859000000D+01 0.4067571185D-01 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5920000000D+04 -0.4010684848D-05 + 0.1922000000D+04 -0.9656776113D-04 + 0.6880000000D+03 -0.8454445823D-03 + 0.2650000000D+03 -0.6365377814D-02 + 0.1082000000D+03 -0.3316757972D-01 + 0.4622000000D+02 -0.1243565272D+00 + 0.2023000000D+02 -0.1842449784D+00 + 0.7859000000D+01 0.3131277732D+00 + 0.3547000000D+01 0.8648793888D+00 + Atom P1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.6880000000D+03 -0.4808451754D-04 + 0.1082000000D+03 -0.5532156487D-03 + 0.4622000000D+02 0.1276306969D-02 + 0.2023000000D+02 0.2559364523D-02 + 0.7859000000D+01 -0.6892250438D-02 + 0.3547000000D+01 -0.2578428363D+00 + 0.1564000000D+01 -0.7609847455D+00 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4888000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2266000000D+00 0.1000000000D+01 + Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9331000000D-01 0.1000000000D+01 + Atom P1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3540000000D-01 0.1000000000D+01 + Atom P1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+04 0.4190111243D-03 + 0.3240000000D+03 0.3529071195D-02 + 0.1046000000D+03 0.1908256829D-01 + 0.3937000000D+02 0.7107705345D-01 + 0.1626000000D+02 0.2028507279D+00 + 0.7056000000D+01 0.3634806689D+00 + 0.3130000000D+01 0.4955614597D+00 + Atom P1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+04 -0.5697368158D-04 + 0.1046000000D+03 -0.4490956513D-02 + 0.3937000000D+02 -0.1614039451D-01 + 0.1626000000D+02 -0.1453020127D+00 + 0.7056000000D+01 -0.2486580254D+00 + 0.3130000000D+01 -0.9389917049D+00 + 0.1394000000D+01 0.1467238035D+01 + Atom P1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 + 0.5179000000D+00 0.1000000000D+01 + Atom P1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 + 0.2032000000D+00 0.1000000000D+01 + Atom P1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.7698000000D-01 0.1000000000D+01 + Atom P1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 + 0.2720000000D-01 0.1000000000D+01 + Atom P1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1650000000D+00 0.1000000000D+01 + Atom P1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 + 0.4130000000D+00 0.1000000000D+01 + Atom P1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 + 0.1036000000D+01 0.1000000000D+01 + Atom P1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 + 0.5940000000D-01 0.1000000000D+01 + Atom P1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 + 0.2800000000D+00 0.1000000000D+01 + Atom P1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.7030000000D+00 0.1000000000D+01 + Atom P1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000 + 0.1090000000D+00 0.1000000000D+01 + Atom P1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.5970000000D+00 0.1000000000D+01 + Atom P1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.2500000000D+00 0.1000000000D+01 + There are 31 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 15 symmetry adapted cartesian basis functions of B2U symmetry. + There are 15 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 12 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 169 primitive gaussians, 109 cartesian basis functions + 9 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 17:31:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 84 RedAO= T EigKep= 1.62D-02 NBF= 21 8 8 8 3 12 12 12 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12 + Leave Link 302 at Fri Apr 5 17:31:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 17:31:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.72D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.231022425679 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) + (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) + (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) + (T2U) (A2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) + (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) + (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G) (T1G) + (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) + (T1U) (T1U) (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Apr 5 17:31:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11004624. + IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654 + LenX= 31853654 LenY= 31841332 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -340.695465088874 + DIIS: error= 7.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -340.695465088874 IErMin= 1 ErrMin= 7.85D-02 + ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01 + IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.190 Goal= None Shift= 0.000 + GapD= 0.190 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.14D-03 MaxDP=8.08D-02 OVMax= 1.04D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -340.704960479333 Delta-E= -0.009495390459 Rises=F Damp=T + DIIS: error= 3.79D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -340.704960479333 IErMin= 2 ErrMin= 3.79D-02 + ErrMax= 3.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-02 BMatP= 1.18D-01 + IDIUse=3 WtCom= 6.21D-01 WtEn= 3.79D-01 + Coeff-Com: -0.772D+00 0.177D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.480D+00 0.148D+01 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.55D-03 MaxDP=7.98D-02 DE=-9.50D-03 OVMax= 1.61D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -340.702356825606 Delta-E= 0.002603653727 Rises=F Damp=F + DIIS: error= 1.63D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -340.704960479333 IErMin= 3 ErrMin= 1.63D-02 + ErrMax= 1.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-03 BMatP= 2.67D-02 + IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01 + Coeff-Com: -0.464D+00 0.964D+00 0.500D+00 + Coeff-En: 0.000D+00 0.561D+00 0.439D+00 + Coeff: -0.389D+00 0.898D+00 0.490D+00 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.92D-03 MaxDP=6.20D-02 DE= 2.60D-03 OVMax= 9.57D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -340.717440407980 Delta-E= -0.015083582374 Rises=F Damp=F + DIIS: error= 3.50D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.717440407980 IErMin= 4 ErrMin= 3.50D-03 + ErrMax= 3.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 6.18D-03 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02 + Coeff-Com: -0.174D+00 0.359D+00 0.249D-01 0.789D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.168D+00 0.347D+00 0.240D-01 0.797D+00 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=3.34D-04 MaxDP=1.45D-02 DE=-1.51D-02 OVMax= 1.64D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -340.718188197315 Delta-E= -0.000747789334 Rises=F Damp=F + DIIS: error= 1.50D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -340.718188197315 IErMin= 5 ErrMin= 1.50D-03 + ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-05 BMatP= 3.54D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 + Coeff-Com: -0.169D-01 0.306D-01-0.144D-01-0.473D+00 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.166D-01 0.302D-01-0.142D-01-0.466D+00 0.147D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=2.18D-04 MaxDP=6.33D-03 DE=-7.48D-04 OVMax= 1.15D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -340.718348273361 Delta-E= -0.000160076046 Rises=F Damp=F + DIIS: error= 1.34D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -340.718348273361 IErMin= 6 ErrMin= 1.34D-04 + ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-07 BMatP= 5.91D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 + Coeff-Com: -0.775D-02 0.164D-01 0.163D-01-0.190D-01-0.110D+00 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.774D-02 0.163D-01 0.163D-01-0.189D-01-0.110D+00 0.110D+01 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=2.88D-05 MaxDP=7.06D-04 DE=-1.60D-04 OVMax= 6.53D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -340.718348521868 Delta-E= -0.000000248507 Rises=F Damp=F + DIIS: error= 9.57D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -340.718348521868 IErMin= 7 ErrMin= 9.57D-05 + ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 4.98D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-02-0.205D-02-0.189D-02 0.493D-02-0.737D-01 0.208D+00 + Coeff-Com: 0.863D+00 + Coeff: 0.120D-02-0.205D-02-0.189D-02 0.493D-02-0.737D-01 0.208D+00 + Coeff: 0.863D+00 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=1.90D-05 MaxDP=6.20D-04 DE=-2.49D-07 OVMax= 9.76D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -340.718349270548 Delta-E= -0.000000748680 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -340.718349270548 IErMin= 8 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 2.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D-04-0.537D-04 0.456D-04 0.952D-03 0.225D-02-0.186D-01 + Coeff-Com: 0.572D-01 0.958D+00 + Coeff: 0.187D-04-0.537D-04 0.456D-04 0.952D-03 0.225D-02-0.186D-01 + Coeff: 0.572D-01 0.958D+00 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=6.62D-05 DE=-7.49D-07 OVMax= 1.06D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -340.718349281952 Delta-E= -0.000000011405 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -340.718349281952 IErMin= 9 ErrMin= 1.83D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 3.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.484D-05 0.110D-04 0.131D-04-0.239D-04-0.314D-03 0.262D-02 + Coeff-Com: -0.123D-01-0.128D+00 0.114D+01 + Coeff: -0.484D-05 0.110D-04 0.131D-04-0.239D-04-0.314D-03 0.262D-02 + Coeff: -0.123D-01-0.128D+00 0.114D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=3.59D-08 MaxDP=1.58D-06 DE=-1.14D-08 OVMax= 1.59D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -340.718349281954 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.28D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -340.718349281954 IErMin=10 ErrMin= 6.28D-08 + ErrMax= 6.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 9.13D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-06 0.285D-06-0.186D-05-0.663D-05 0.406D-04-0.279D-03 + Coeff-Com: 0.791D-03 0.123D-01-0.144D+00 0.113D+01 + Coeff: -0.198D-06 0.285D-06-0.186D-05-0.663D-05 0.406D-04-0.279D-03 + Coeff: 0.791D-03 0.123D-01-0.144D+00 0.113D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=1.03D-08 MaxDP=3.29D-07 DE=-1.82D-12 OVMax= 5.47D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -340.718349281954 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.76D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -340.718349281954 IErMin=11 ErrMin= 1.76D-09 + ErrMax= 1.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-17 BMatP= 1.01D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D-08 0.294D-07 0.761D-07-0.533D-06-0.467D-05 0.347D-04 + Coeff-Com: -0.926D-04-0.195D-02 0.203D-01-0.104D+00 0.109D+01 + Coeff: -0.357D-08 0.294D-07 0.761D-07-0.533D-06-0.467D-05 0.347D-04 + Coeff: -0.926D-04-0.195D-02 0.203D-01-0.104D+00 0.109D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=4.62D-10 MaxDP=1.14D-08 DE= 2.27D-13 OVMax= 1.27D-08 + + SCF Done: E(ROHF) = -340.718349282 A.U. after 11 cycles + NFock= 11 Conv=0.46D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 3.407161614772D+02 PE=-8.122162435754D+02 EE= 1.307817328162D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Apr 5 17:31:27 2019, MaxMem= 33554432 cpu: 3.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 2.72D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.22D-05 + Largest core mixing into a valence orbital is 4.87D-06 + Largest valence mixing into a core orbital is 1.30D-05 + Largest core mixing into a valence orbital is 5.53D-06 + Range of M.O.s used for correlation: 2 84 + NBasis= 84 NAE= 9 NBE= 6 NFC= 1 NFV= 0 + NROrb= 83 NOA= 8 NOB= 5 NVA= 75 NVB= 78 + Singles contribution to E2= -0.3106070198D-03 + Leave Link 801 at Fri Apr 5 17:31:28 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33100077 + LASXX= 269914 LTotXX= 269914 LenRXX= 269914 + LTotAB= 284904 MaxLAS= 3980680 LenRXY= 3980680 + NonZer= 4261552 LenScr= 6815744 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11066338 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33100077 + LASXX= 173407 LTotXX= 173407 LenRXX= 2487925 + LTotAB= 148494 MaxLAS= 2487925 LenRXY= 148494 + NonZer= 2663470 LenScr= 4587520 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7223939 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1289158661D-01 E2= -0.3149234217D-01 + alpha-beta T2 = 0.3529871896D-01 E2= -0.1022137435D+00 + beta-beta T2 = 0.5449106453D-03 E2= -0.7369298718D-02 + ANorm= 0.1024167647D+01 + E2 = -0.1413859914D+00 EUMP2 = -0.34085973527339D+03 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.34071834928D+03 E(PMP2)= -0.34085973527D+03 + Leave Link 804 at Fri Apr 5 17:31:39 2019, MaxMem= 33554432 cpu: 9.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901256. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + MP4(R+Q)= 0.18274303D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.7326337D-02 conv= 1.00D-05. + RLE energy= -0.1379133947 + E3= -0.14721836D-01 EROMP3= -0.34087445711D+03 + E4(SDQ)= -0.83566705D-03 ROMP4(SDQ)= -0.34087529278D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13782588 E(Corr)= -340.85617516 + NORM(A)= 0.10222460D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.4617588D-01 conv= 1.00D-05. + RLE energy= -0.1408954474 + DE(Corr)= -0.15215869 E(CORR)= -340.87050798 Delta=-1.43D-02 + NORM(A)= 0.10238412D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.2247670D-01 conv= 1.00D-05. + RLE energy= -0.1544480211 + DE(Corr)= -0.15280994 E(CORR)= -340.87115922 Delta=-6.51D-04 + NORM(A)= 0.10323795D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.6729670D-02 conv= 1.00D-05. + RLE energy= -0.1549094519 + DE(Corr)= -0.15578994 E(CORR)= -340.87413922 Delta=-2.98D-03 + NORM(A)= 0.10329166D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.0751316D-02 conv= 1.00D-05. + RLE energy= -0.1561990597 + DE(Corr)= -0.15598145 E(CORR)= -340.87433074 Delta=-1.92D-04 + NORM(A)= 0.10338847D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 7.6509605D-04 conv= 1.00D-05. + RLE energy= -0.1562820208 + DE(Corr)= -0.15626498 E(CORR)= -340.87461426 Delta=-2.84D-04 + NORM(A)= 0.10339474D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 6.3456305D-05 conv= 1.00D-05. + RLE energy= -0.1562842097 + DE(Corr)= -0.15628391 E(CORR)= -340.87463319 Delta=-1.89D-05 + NORM(A)= 0.10339489D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.7795364D-05 conv= 1.00D-05. + RLE energy= -0.1562842103 + DE(Corr)= -0.15628421 E(CORR)= -340.87463349 Delta=-3.01D-07 + NORM(A)= 0.10339490D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 5.1863393D-06 conv= 1.00D-05. + RLE energy= -0.1562842549 + DE(Corr)= -0.15628426 E(CORR)= -340.87463354 Delta=-4.94D-08 + NORM(A)= 0.10339491D+01 + CI/CC converged in 9 iterations to DelEn=-4.94D-08 Conv= 1.00D-07 ErrA1= 5.19D-06 Conv= 1.00D-05 + Largest amplitude= 3.73D-02 + Time for triples= 749.41 seconds. + T4(CCSD)= -0.56320059D-02 + T5(CCSD)= 0.32827437D-04 + CCSD(T)= -0.34088023272D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:53:15 2019, MaxMem= 33554432 cpu: 761.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (?A) + (A2U) (?A) (?A) (T2G) (EG) (T2G) (T2G) (EG) (T2G) + (EG) (T2G) (T2G) (EG) (T2G) (?B) (?B) (?B) (T2G) + (?B) (?B) (?B) (T2G) (?A) (?A) (?A) (?A) (?A) + (?A) (A2U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) + (T2G) (?B) (?B) (T2G) (T2G) (?B) (?B) (?B) (?B) + (T1U) (T1U) (T1U) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -79.97928 -7.52184 -5.41998 -5.41998 -5.41998 + Alpha occ. eigenvalues -- -0.83523 -0.39173 -0.39173 -0.39173 + Alpha virt. eigenvalues -- 0.06555 0.07060 0.07060 0.07060 0.16031 + Alpha virt. eigenvalues -- 0.16031 0.16031 0.16031 0.16031 0.35268 + Alpha virt. eigenvalues -- 0.35268 0.35268 0.40634 0.42688 0.42688 + Alpha virt. eigenvalues -- 0.42688 0.42688 0.42688 0.43268 0.43268 + Alpha virt. eigenvalues -- 0.43268 0.43268 0.43268 0.43268 0.43268 + Alpha virt. eigenvalues -- 1.17910 1.17910 1.17910 1.17910 1.17910 + Alpha virt. eigenvalues -- 1.22165 1.22165 1.22165 1.22165 1.22165 + Alpha virt. eigenvalues -- 1.22165 1.22165 1.22920 1.22920 1.22920 + Alpha virt. eigenvalues -- 1.22920 1.22920 1.22920 1.22920 1.22920 + Alpha virt. eigenvalues -- 1.22920 1.33725 1.33725 1.33725 1.66960 + Alpha virt. eigenvalues -- 2.97755 2.97755 2.97755 2.97755 2.97755 + Alpha virt. eigenvalues -- 3.02680 3.02680 3.02680 3.02680 3.02680 + Alpha virt. eigenvalues -- 3.02680 3.02680 3.30362 3.30362 3.30362 + Alpha virt. eigenvalues -- 3.30362 3.30362 3.30362 3.30362 3.30362 + Alpha virt. eigenvalues -- 3.30362 5.58454 5.58454 5.58454 12.67557 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -79.97928 -7.52184 -5.41998 -5.41998 -5.41998 + 1 1 P 1S 1.00042 0.27219 0.00000 0.00000 0.00000 + 2 2S -0.00510 -0.49223 0.00000 0.00000 0.00000 + 3 3S -0.00275 0.54719 0.00000 0.00000 0.00000 + 4 4S -0.00086 -0.03494 0.00000 0.00000 0.00000 + 5 5S 0.00059 0.00938 0.00000 0.00000 0.00000 + 6 6S -0.00024 -0.00311 0.00000 0.00000 0.00000 + 7 7S 0.00006 0.00072 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 1.02287 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 1.02287 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.02287 + 11 9PX 0.00000 0.00000 0.13305 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.13305 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.13305 + 14 10PX 0.00000 0.00000 0.02004 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.02004 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.02004 + 17 11PX 0.00000 0.00000 -0.00154 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00154 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 + 20 12PX 0.00000 0.00000 0.00077 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00077 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00077 + 23 13PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00021 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V + Eigenvalues -- -0.83523 -0.39173 -0.39173 -0.39173 0.06555 + 1 1 P 1S 0.07469 0.00000 0.00000 0.00000 -0.02195 + 2 2S -0.14957 0.00000 0.00000 0.00000 0.02638 + 3 3S 0.40860 0.00000 0.00000 0.00000 -0.14988 + 4 4S 0.25590 0.00000 0.00000 0.00000 -0.29339 + 5 5S 0.65663 0.00000 0.00000 0.00000 0.41346 + 6 6S 0.29027 0.00000 0.00000 0.00000 -1.59286 + 7 7S 0.00250 0.00000 0.00000 0.00000 1.91254 + 8 8PX 0.00000 0.00000 -0.24193 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 -0.24193 0.00000 + 10 8PZ 0.00000 -0.24193 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 -0.01077 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.01077 0.00000 + 13 9PZ 0.00000 -0.01077 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.32192 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.32192 0.00000 + 16 10PZ 0.00000 0.32192 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.54821 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.54821 0.00000 + 19 11PZ 0.00000 0.54821 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.26352 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.26352 0.00000 + 22 12PZ 0.00000 0.26352 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00533 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00533 0.00000 + 25 13PZ 0.00000 0.00533 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V + Eigenvalues -- 0.07060 0.07060 0.07060 0.16031 0.16031 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.05902 0.00000 0.00000 0.00000 + 9 8PY 0.05902 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.05902 0.00000 0.00000 + 11 9PX 0.00000 0.01518 0.00000 0.00000 0.00000 + 12 9PY 0.01518 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.01518 0.00000 0.00000 + 14 10PX 0.00000 -0.13204 0.00000 0.00000 0.00000 + 15 10PY -0.13204 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 -0.13204 0.00000 0.00000 + 17 11PX 0.00000 0.08317 0.00000 0.00000 0.00000 + 18 11PY 0.08317 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.08317 0.00000 0.00000 + 20 12PX 0.00000 -0.70341 0.00000 0.00000 0.00000 + 21 12PY -0.70341 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 -0.70341 0.00000 0.00000 + 23 13PX 0.00000 1.37444 0.00000 0.00000 0.00000 + 24 13PY 1.37444 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 1.37444 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 -0.16605 -0.00306 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00306 -0.16605 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.12906 0.00238 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 -0.00238 0.12906 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00385 0.00007 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 -0.00007 0.00385 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 1.07170 0.01977 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 -0.01977 1.07170 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (T2G)--V (T2G)--V (T1U)--V (T1U)--V + Eigenvalues -- 0.16031 0.16031 0.16031 0.35268 0.35268 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.09393 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.09393 + 11 9PX 0.00000 0.00000 0.00000 -0.05922 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.05922 + 14 10PX 0.00000 0.00000 0.00000 0.08253 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.08253 + 17 11PX 0.00000 0.00000 0.00000 -1.49421 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -1.49421 + 20 12PX 0.00000 0.00000 0.00000 2.28741 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 2.28741 + 23 13PX 0.00000 0.00000 0.00000 -0.93002 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.93002 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 -0.16608 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 -0.16608 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 -0.16608 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.12908 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.12908 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.12908 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00385 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00385 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00385 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 1.07189 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 1.07189 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 1.07189 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T1U)--V (A1G)--V V V V + Eigenvalues -- 0.35268 0.40634 0.42688 0.42688 0.42688 + 1 1 P 1S 0.00000 -0.03285 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.13715 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.11555 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.77218 0.00000 0.00000 0.00000 + 5 5S 0.00000 -3.74807 0.00000 0.00000 0.00000 + 6 6S 0.00000 4.46861 0.00000 0.00000 0.00000 + 7 7S 0.00000 -1.72058 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.09393 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY -0.05922 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.08253 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY -1.49421 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 2.28741 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY -0.93002 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 -0.23149 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.07658 + 48 18F-1 0.00000 0.00000 -0.18527 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 -0.01224 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.21880 + 52 18F-3 0.00000 0.00000 0.13933 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.06653 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.02201 + 55 19F-1 0.00000 0.00000 0.05324 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00352 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.06288 + 59 19F-3 0.00000 0.00000 -0.04004 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 1.11873 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.37008 + 62 20F-1 0.00000 0.00000 0.89536 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.05917 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 1.05740 + 66 20F-3 0.00000 0.00000 -0.67334 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V (A2U)--V V V (T2G)--V + Eigenvalues -- 0.42688 0.42688 0.43268 0.43268 0.43268 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 1.28846 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.05968 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.16454 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.80156 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.01224 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 -0.21880 0.00000 + 48 18F-1 -0.13933 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 -0.23149 0.00000 0.00000 + 50 18F-2 0.00000 -0.23181 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.07658 0.00000 + 52 18F-3 -0.18527 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 -0.00352 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.06288 0.00000 + 55 19F-1 0.04004 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.06653 0.00000 0.00000 + 57 19F-2 0.00000 0.06662 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 -0.02201 0.00000 + 59 19F-3 0.05324 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 -0.05917 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 1.05740 0.00000 + 62 20F-1 0.67334 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 1.11873 0.00000 0.00000 + 64 20F-2 0.00000 1.12029 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 -0.37008 0.00000 + 66 20F-3 0.89536 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V + Eigenvalues -- 0.43268 0.43268 0.43268 0.43268 1.17910 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 1.04060 0.00000 0.00000 0.75979 0.00000 + 27 14D+1 0.00000 0.00000 1.28846 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 1.45231 + 29 14D+2 -0.75979 0.00000 0.00000 1.04060 0.00000 + 30 14D-2 0.00000 1.28846 0.00000 0.00000 0.00000 + 31 15D 0 -0.04820 0.00000 0.00000 -0.03519 0.00000 + 32 15D+1 0.00000 0.00000 -0.05968 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 -1.38458 + 34 15D+2 0.03519 0.00000 0.00000 -0.04820 0.00000 + 35 15D-2 0.00000 -0.05968 0.00000 0.00000 0.00000 + 36 16D 0 0.13289 0.00000 0.00000 0.09703 0.00000 + 37 16D+1 0.00000 0.00000 0.16454 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.11400 + 39 16D+2 -0.09703 0.00000 0.00000 0.13289 0.00000 + 40 16D-2 0.00000 0.16454 0.00000 0.00000 0.00000 + 41 17D 0 -0.64736 0.00000 0.00000 -0.47267 0.00000 + 42 17D+1 0.00000 0.00000 -0.80156 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.51136 + 44 17D+2 0.47267 0.00000 0.00000 -0.64736 0.00000 + 45 17D-2 0.00000 -0.80156 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V + Eigenvalues -- 1.17910 1.17910 1.17910 1.17910 1.22165 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 -0.78632 0.00000 0.00000 1.22103 0.00000 + 27 14D+1 0.00000 0.00000 1.45231 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 1.22103 0.00000 0.00000 0.78632 0.00000 + 30 14D-2 0.00000 1.45231 0.00000 0.00000 0.00000 + 31 15D 0 0.74965 0.00000 0.00000 -1.16408 0.00000 + 32 15D+1 0.00000 0.00000 -1.38458 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 -1.16408 0.00000 0.00000 -0.74965 0.00000 + 35 15D-2 0.00000 -1.38458 0.00000 0.00000 0.00000 + 36 16D 0 0.06172 0.00000 0.00000 -0.09585 0.00000 + 37 16D+1 0.00000 0.00000 -0.11400 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 -0.09585 0.00000 0.00000 -0.06172 0.00000 + 40 16D-2 0.00000 -0.11400 0.00000 0.00000 0.00000 + 41 17D 0 0.27687 0.00000 0.00000 -0.42993 0.00000 + 42 17D+1 0.00000 0.00000 -0.51136 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.42993 0.00000 0.00000 -0.27687 0.00000 + 45 17D-2 0.00000 -0.51136 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.16894 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.00938 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.07088 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 1.01295 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.05623 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 -0.42498 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V (T2G)--V V + Eigenvalues -- 1.22165 1.22165 1.22165 1.22165 1.22165 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 -0.07149 0.00000 + 68 21G+1 0.00000 0.00850 0.00000 0.00000 0.00000 + 69 21G-1 0.09749 0.00000 0.00000 0.00000 -0.15539 + 70 21G+2 0.00000 0.00000 0.00000 0.02513 0.00000 + 71 21G-2 0.00000 0.00000 -0.18055 0.00000 0.00000 + 72 21G+3 0.00000 -0.18325 0.00000 0.00000 0.00000 + 73 21G-3 -0.15539 0.00000 0.00000 0.00000 -0.09749 + 74 21G+4 0.00000 0.00000 0.00000 -0.16706 0.00000 + 75 21G-4 0.00000 0.00000 -0.03246 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.42863 0.00000 + 77 22G+1 0.00000 -0.05095 0.00000 0.00000 0.00000 + 78 22G-1 -0.58458 0.00000 0.00000 0.00000 0.93172 + 79 22G+2 0.00000 0.00000 0.00000 -0.15067 0.00000 + 80 22G-2 0.00000 0.00000 1.08256 0.00000 0.00000 + 81 22G+3 0.00000 1.09874 0.00000 0.00000 0.00000 + 82 22G-3 0.93172 0.00000 0.00000 0.00000 0.58458 + 83 22G+4 0.00000 0.00000 0.00000 1.00170 0.00000 + 84 22G-4 0.00000 0.00000 0.19464 0.00000 0.00000 + 46 47 48 49 50 + V V (T2G)--V V V + Eigenvalues -- 1.22165 1.22920 1.22920 1.22920 1.22920 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 1.27428 + 48 18F-1 0.00000 0.00000 0.00000 1.20831 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.44544 + 52 18F-3 0.00000 0.00000 0.00000 -0.60183 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.10870 + 55 19F-1 0.00000 0.00000 0.00000 -0.10307 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.03800 + 59 19F-3 0.00000 0.00000 0.00000 0.05134 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.63251 + 62 20F-1 0.00000 0.00000 0.00000 -0.59976 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.22110 + 66 20F-3 0.00000 0.00000 0.00000 0.29873 0.00000 + 67 21G 0 0.00000 0.00000 -0.00117 0.00000 0.00000 + 68 21G+1 -0.18325 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 -0.18147 0.00000 0.00000 + 71 21G-2 0.00000 0.03246 0.00000 0.00000 0.00000 + 72 21G+3 -0.00850 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 -0.02680 0.00000 0.00000 + 75 21G-4 0.00000 -0.18055 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00701 0.00000 0.00000 + 77 22G+1 1.09874 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 1.08810 0.00000 0.00000 + 80 22G-2 0.00000 -0.19464 0.00000 0.00000 0.00000 + 81 22G+3 0.05095 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.16067 0.00000 0.00000 + 84 22G-4 0.00000 1.08256 0.00000 0.00000 0.00000 + 51 52 53 54 55 + V V V V (A2U)--V + Eigenvalues -- 1.22920 1.22920 1.22920 1.22920 1.22920 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.18877 1.33663 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 -0.44544 0.00000 + 48 18F-1 0.00000 0.00000 0.60183 0.00000 0.00000 + 49 18F+2 1.33663 -0.18877 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 1.34989 + 51 18F+3 0.00000 0.00000 0.00000 1.27428 0.00000 + 52 18F-3 0.00000 0.00000 1.20831 0.00000 0.00000 + 53 19F 0 -0.01610 -0.11401 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.03800 0.00000 + 55 19F-1 0.00000 0.00000 -0.05134 0.00000 0.00000 + 56 19F+2 -0.11401 0.01610 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 -0.11515 + 58 19F+3 0.00000 0.00000 0.00000 -0.10870 0.00000 + 59 19F-3 0.00000 0.00000 -0.10307 0.00000 0.00000 + 60 20F 0 -0.09370 -0.66346 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.22110 0.00000 + 62 20F-1 0.00000 0.00000 -0.29873 0.00000 0.00000 + 63 20F+2 -0.66346 0.09370 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 -0.67004 + 65 20F+3 0.00000 0.00000 0.00000 -0.63251 0.00000 + 66 20F-3 0.00000 0.00000 -0.59976 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V + Eigenvalues -- 1.33725 1.33725 1.33725 1.66960 2.97755 + 1 1 P 1S 0.00000 0.00000 0.00000 -0.14794 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.01811 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.40109 0.00000 + 4 4S 0.00000 0.00000 0.00000 -5.28097 0.00000 + 5 5S 0.00000 0.00000 0.00000 6.56533 0.00000 + 6 6S 0.00000 0.00000 0.00000 -3.48284 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.92585 0.00000 + 8 8PX 0.55829 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.55829 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.55829 0.00000 0.00000 + 11 9PX 0.24842 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.24842 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.24842 0.00000 0.00000 + 14 10PX -2.28174 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 -2.28174 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 -2.28174 0.00000 0.00000 + 17 11PX 2.74737 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 2.74737 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 2.74737 0.00000 0.00000 + 20 12PX -1.48804 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 -1.48804 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 -1.48804 0.00000 0.00000 + 23 13PX 0.44430 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.44430 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.44430 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 -0.22243 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 -0.94701 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.42017 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 1.78893 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.36064 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 -1.53548 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.06600 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.28101 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + (EG)--V (T2G)--V (T2G)--V (T2G)--V V + Eigenvalues -- 2.97755 2.97755 2.97755 2.97755 3.02680 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 -0.94701 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 -0.97278 0.00000 + 28 14D-1 0.00000 -0.97278 0.00000 0.00000 0.00000 + 29 14D+2 0.22243 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 -0.97278 0.00000 0.00000 + 31 15D 0 1.78893 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 1.83761 0.00000 + 33 15D-1 0.00000 1.83761 0.00000 0.00000 0.00000 + 34 15D+2 -0.42017 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 1.83761 0.00000 0.00000 + 36 16D 0 -1.53548 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 -1.57726 0.00000 + 38 16D-1 0.00000 -1.57726 0.00000 0.00000 0.00000 + 39 16D+2 0.36064 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 -1.57726 0.00000 0.00000 + 41 17D 0 0.28101 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.28866 0.00000 + 43 17D-1 0.00000 0.28866 0.00000 0.00000 0.00000 + 44 17D+2 -0.06600 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.28866 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.98117 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.32808 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 1.29605 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 -0.43337 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.33959 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.11355 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + V V V V V + Eigenvalues -- 3.02680 3.02680 3.02680 3.02680 3.02680 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 -0.76989 0.00000 0.00000 -0.69110 0.00000 + 47 18F+1 0.00000 -1.02854 0.11153 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.32808 + 49 18F+2 0.69110 0.00000 0.00000 -0.76989 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 -0.11153 -1.02854 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.98117 + 53 19F 0 1.01696 0.00000 0.00000 0.91288 0.00000 + 54 19F+1 0.00000 1.35862 -0.14732 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.43337 + 56 19F+2 -0.91288 0.00000 0.00000 1.01696 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.14732 1.35862 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 1.29605 + 60 20F 0 0.26646 0.00000 0.00000 0.23919 0.00000 + 61 20F+1 0.00000 0.35598 -0.03860 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.11355 + 63 20F+2 -0.23919 0.00000 0.00000 0.26646 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.03860 0.35598 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.33959 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + (A2U)--V (T2G)--V V V (T2G)--V + Eigenvalues -- 3.02680 3.30362 3.30362 3.30362 3.30362 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 -1.03457 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 1.36658 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.35807 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.28196 0.00000 0.00000 0.96309 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 1.16429 -0.42801 0.00000 + 70 21G+2 0.00000 1.16850 0.00000 0.00000 -0.40735 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.42801 1.16429 0.00000 + 74 21G+4 0.00000 -0.30636 0.00000 0.00000 -0.66730 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 -0.13687 0.00000 0.00000 -0.46750 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 -0.56517 0.20777 0.00000 + 79 22G+2 0.00000 -0.56721 0.00000 0.00000 0.19774 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 -0.20777 -0.56517 0.00000 + 83 22G+4 0.00000 0.14871 0.00000 0.00000 0.32392 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + (T2G)--V V V V V + Eigenvalues -- 3.30362 3.30362 3.30362 3.30362 3.30362 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.72919 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 -0.30865 0.00000 1.20146 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.08618 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 1.20506 0.00000 0.29426 + 72 21G+3 0.00000 1.20146 0.00000 0.30865 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.99981 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 -0.29426 0.00000 1.20506 + 76 22G 0 -0.35396 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.14982 0.00000 -0.58321 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 -0.04183 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 -0.58496 0.00000 -0.14284 + 81 22G+3 0.00000 -0.58321 0.00000 -0.14982 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 -0.48532 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.14284 0.00000 -0.58496 + 81 82 83 84 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- 5.58454 5.58454 5.58454 12.67557 + 1 1 P 1S 0.00000 0.00000 0.00000 0.47812 + 2 2S 0.00000 0.00000 0.00000 3.84916 + 3 3S 0.00000 0.00000 0.00000 5.75481 + 4 4S 0.00000 0.00000 0.00000 4.75712 + 5 5S 0.00000 0.00000 0.00000 -3.95319 + 6 6S 0.00000 0.00000 0.00000 1.78278 + 7 7S 0.00000 0.00000 0.00000 -0.46973 + 8 8PX 0.00000 0.00000 -1.24665 0.00000 + 9 8PY -1.24665 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 -1.24665 0.00000 0.00000 + 11 9PX 0.00000 0.00000 -2.24099 0.00000 + 12 9PY -2.24099 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 -2.24099 0.00000 0.00000 + 14 10PX 0.00000 0.00000 2.92177 0.00000 + 15 10PY 2.92177 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 2.92177 0.00000 0.00000 + 17 11PX 0.00000 0.00000 -1.79112 0.00000 + 18 11PY -1.79112 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 -1.79112 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.79714 0.00000 + 21 12PY 0.79714 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.79714 0.00000 0.00000 + 23 13PX 0.00000 0.00000 -0.23538 0.00000 + 24 13PY -0.23538 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 -0.23538 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08051 + 2 2S -0.15026 0.26469 + 3 3S 0.17671 -0.33045 0.46638 + 4 4S 0.00874 -0.02107 0.08545 0.06671 + 5 5S 0.05218 -0.10283 0.27343 0.16771 0.43125 + 6 6S 0.02059 -0.04188 0.11690 0.07439 0.19057 + 7 7S 0.00045 -0.00073 0.00142 0.00061 0.00165 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.08426 + 7 7S 0.00072 0.00001 + 8 8PX 0.00000 0.00000 1.10478 + 9 8PY 0.00000 0.00000 0.00000 1.10478 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.10478 + 11 9PX 0.00000 0.00000 0.13870 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.13870 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.13870 + 14 10PX 0.00000 0.00000 -0.05738 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 -0.05738 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.05738 + 17 11PX 0.00000 0.00000 -0.13420 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.13420 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.13420 + 20 12PX 0.00000 0.00000 -0.06296 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 -0.06296 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.06296 + 23 13PX 0.00000 0.00000 -0.00150 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00150 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.01782 + 12 9PY 0.00000 0.01782 + 13 9PZ 0.00000 0.00000 0.01782 + 14 10PX -0.00080 0.00000 0.00000 0.10404 + 15 10PY 0.00000 -0.00080 0.00000 0.00000 0.10404 + 16 10PZ 0.00000 0.00000 -0.00080 0.00000 0.00000 + 17 11PX -0.00611 0.00000 0.00000 0.17645 0.00000 + 18 11PY 0.00000 -0.00611 0.00000 0.00000 0.17645 + 19 11PZ 0.00000 0.00000 -0.00611 0.00000 0.00000 + 20 12PX -0.00274 0.00000 0.00000 0.08485 0.00000 + 21 12PY 0.00000 -0.00274 0.00000 0.00000 0.08485 + 22 12PZ 0.00000 0.00000 -0.00274 0.00000 0.00000 + 23 13PX -0.00008 0.00000 0.00000 0.00171 0.00000 + 24 13PY 0.00000 -0.00008 0.00000 0.00000 0.00171 + 25 13PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.10404 + 17 11PX 0.00000 0.30054 + 18 11PY 0.00000 0.00000 0.30054 + 19 11PZ 0.17645 0.00000 0.00000 0.30054 + 20 12PX 0.00000 0.14447 0.00000 0.00000 0.06945 + 21 12PY 0.00000 0.00000 0.14447 0.00000 0.00000 + 22 12PZ 0.08485 0.00000 0.00000 0.14447 0.00000 + 23 13PX 0.00000 0.00292 0.00000 0.00000 0.00140 + 24 13PY 0.00000 0.00000 0.00292 0.00000 0.00000 + 25 13PZ 0.00171 0.00000 0.00000 0.00292 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.06945 + 22 12PZ 0.00000 0.06945 + 23 13PX 0.00000 0.00000 0.00003 + 24 13PY 0.00140 0.00000 0.00000 0.00003 + 25 13PZ 0.00000 0.00140 0.00000 0.00000 0.00003 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00000 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08051 + 2 2S -0.15026 0.26469 + 3 3S 0.17671 -0.33045 0.46638 + 4 4S 0.00874 -0.02107 0.08545 0.06671 + 5 5S 0.05218 -0.10283 0.27343 0.16771 0.43125 + 6 6S 0.02059 -0.04188 0.11690 0.07439 0.19057 + 7 7S 0.00045 -0.00073 0.00142 0.00061 0.00165 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.08426 + 7 7S 0.00072 0.00001 + 8 8PX 0.00000 0.00000 1.04625 + 9 8PY 0.00000 0.00000 0.00000 1.04625 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.04625 + 11 9PX 0.00000 0.00000 0.13609 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.13609 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.13609 + 14 10PX 0.00000 0.00000 0.02050 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.02050 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.02050 + 17 11PX 0.00000 0.00000 -0.00157 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00157 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00157 + 20 12PX 0.00000 0.00000 0.00079 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00079 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00079 + 23 13PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00021 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.01770 + 12 9PY 0.00000 0.01770 + 13 9PZ 0.00000 0.00000 0.01770 + 14 10PX 0.00267 0.00000 0.00000 0.00040 + 15 10PY 0.00000 0.00267 0.00000 0.00000 0.00040 + 16 10PZ 0.00000 0.00000 0.00267 0.00000 0.00000 + 17 11PX -0.00020 0.00000 0.00000 -0.00003 0.00000 + 18 11PY 0.00000 -0.00020 0.00000 0.00000 -0.00003 + 19 11PZ 0.00000 0.00000 -0.00020 0.00000 0.00000 + 20 12PX 0.00010 0.00000 0.00000 0.00002 0.00000 + 21 12PY 0.00000 0.00010 0.00000 0.00000 0.00002 + 22 12PZ 0.00000 0.00000 0.00010 0.00000 0.00000 + 23 13PX -0.00003 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.00040 + 17 11PX 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 + 19 11PZ -0.00003 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.00000 + 22 12PZ 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00000 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16102 + 2 2S -0.06850 0.52938 + 3 3S -0.10289 0.60599 0.93277 + 4 4S 0.00190 -0.02160 -0.12576 0.13341 + 5 5S 0.00646 -0.06530 -0.27238 0.30102 0.86251 + 6 6S 0.00132 -0.01440 -0.06653 0.09351 0.33035 + 7 7S 0.00001 -0.00012 -0.00041 0.00044 0.00186 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.16853 + 7 7S 0.00122 0.00001 + 8 8PX 0.00000 0.00000 2.15104 + 9 8PY 0.00000 0.00000 0.00000 2.15104 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 2.15104 + 11 9PX 0.00000 0.00000 -0.07979 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.07979 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.07979 + 14 10PX 0.00000 0.00000 -0.01046 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 -0.01046 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.01046 + 17 11PX 0.00000 0.00000 -0.01446 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.01446 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01446 + 20 12PX 0.00000 0.00000 -0.00213 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 -0.00213 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00213 + 23 13PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.03552 + 12 9PY 0.00000 0.03552 + 13 9PZ 0.00000 0.00000 0.03552 + 14 10PX 0.00122 0.00000 0.00000 0.10444 + 15 10PY 0.00000 0.00122 0.00000 0.00000 0.10444 + 16 10PZ 0.00000 0.00000 0.00122 0.00000 0.00000 + 17 11PX -0.00230 0.00000 0.00000 0.13547 0.00000 + 18 11PY 0.00000 -0.00230 0.00000 0.00000 0.13547 + 19 11PZ 0.00000 0.00000 -0.00230 0.00000 0.00000 + 20 12PX -0.00037 0.00000 0.00000 0.03133 0.00000 + 21 12PY 0.00000 -0.00037 0.00000 0.00000 0.03133 + 22 12PZ 0.00000 0.00000 -0.00037 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00021 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00021 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.10444 + 17 11PX 0.00000 0.30054 + 18 11PY 0.00000 0.00000 0.30054 + 19 11PZ 0.13547 0.00000 0.00000 0.30054 + 20 12PX 0.00000 0.10880 0.00000 0.00000 0.06945 + 21 12PY 0.00000 0.00000 0.10880 0.00000 0.00000 + 22 12PZ 0.03133 0.00000 0.00000 0.10880 0.00000 + 23 13PX 0.00000 0.00098 0.00000 0.00000 0.00102 + 24 13PY 0.00000 0.00000 0.00098 0.00000 0.00000 + 25 13PZ 0.00021 0.00000 0.00000 0.00098 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.06945 + 22 12PZ 0.00000 0.06945 + 23 13PX 0.00000 0.00000 0.00003 + 24 13PY 0.00102 0.00000 0.00000 0.00003 + 25 13PZ 0.00000 0.00102 0.00000 0.00000 0.00003 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00000 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 1.99933 0.99967 0.99967 0.00000 + 2 2S 0.96543 0.48272 0.48272 0.00000 + 3 3S 0.97078 0.48539 0.48539 0.00000 + 4 4S 0.38291 0.19146 0.19146 0.00000 + 5 5S 1.16452 0.58226 0.58226 0.00000 + 6 6S 0.51400 0.25700 0.25700 0.00000 + 7 7S 0.00302 0.00151 0.00151 0.00000 + 8 8PX 2.04417 1.03176 1.01241 0.01936 + 9 8PY 2.04417 1.03176 1.01241 0.01936 + 10 8PZ 2.04417 1.03176 1.01241 0.01936 + 11 9PX -0.04573 -0.02559 -0.02013 -0.00546 + 12 9PY -0.04573 -0.02559 -0.02013 -0.00546 + 13 9PZ -0.04573 -0.02559 -0.02013 -0.00546 + 14 10PX 0.26222 0.25427 0.00795 0.24632 + 15 10PY 0.26222 0.25427 0.00795 0.24632 + 16 10PZ 0.26222 0.25427 0.00795 0.24632 + 17 11PX 0.52904 0.52930 -0.00026 0.52956 + 18 11PY 0.52904 0.52930 -0.00026 0.52956 + 19 11PZ 0.52904 0.52930 -0.00026 0.52956 + 20 12PX 0.20809 0.20804 0.00005 0.20800 + 21 12PY 0.20809 0.20804 0.00005 0.20800 + 22 12PZ 0.20809 0.20804 0.00005 0.20800 + 23 13PX 0.00221 0.00222 0.00000 0.00222 + 24 13PY 0.00221 0.00222 0.00000 0.00222 + 25 13PZ 0.00221 0.00222 0.00000 0.00222 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 P 15.000000 + Atomic-Atomic Spin Densities. + 1 + 1 P 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 3.000000 + Electronic spatial extent (au): = 30.2889 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.5799 YY= -13.5799 ZZ= -13.5799 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.8988 YYYY= -21.8988 ZZZZ= -21.8988 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.2996 XXZZ= -7.2996 YYZZ= -7.2996 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.122162436180D+02 KE= 3.407161614772D+02 + Symmetry AG KE= 2.479583696177D+02 + Symmetry B1G KE= 2.915729010608D-60 + Symmetry B2G KE= 2.716707147801D-60 + Symmetry B3G KE= 3.128209899785D-60 + Symmetry AU KE= 1.071722566105D-60 + Symmetry B1U KE= 3.091926395318D+01 + Symmetry B2U KE= 3.091926395318D+01 + Symmetry B3U KE= 3.091926395318D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -79.979279 106.218252 + 2 (A1G)--O -7.521836 15.875566 + 3 (T1U)--O -5.419980 14.777707 + 4 (T1U)--O -5.419980 14.777707 + 5 (T1U)--O -5.419980 14.777707 + 6 (A1G)--O -0.835229 1.885367 + 7 (T1U)--O -0.391728 1.363850 + 8 (T1U)--O -0.391728 1.363850 + 9 (T1U)--O -0.391728 1.363850 + 10 (A1G)--V 0.065554 0.209636 + 11 (T1U)--V 0.070599 0.125538 + 12 (T1U)--V 0.070599 0.125538 + 13 (T1U)--V 0.070599 0.125538 + 14 (EG)--V 0.160307 0.209087 + 15 (EG)--V 0.160307 0.209087 + 16 (T2G)--V 0.160307 0.209087 + 17 (T2G)--V 0.160307 0.209087 + 18 (T2G)--V 0.160307 0.209087 + 19 (T1U)--V 0.352680 0.804284 + 20 (T1U)--V 0.352680 0.804284 + 21 (T1U)--V 0.352680 0.804284 + 22 (A1G)--V 0.406337 1.075246 + 23 V 0.426883 0.458633 + 24 V 0.426883 0.458633 + 25 V 0.426883 0.458633 + 26 V 0.426883 0.458633 + 27 (A2U)--V 0.426883 0.458633 + 28 V 0.432678 0.458633 + 29 V 0.432678 0.458633 + 30 (T2G)--V 0.432678 0.787008 + 31 (EG)--V 0.432678 0.787008 + 32 (T2G)--V 0.432678 0.787008 + 33 (T2G)--V 0.432678 0.787008 + 34 (EG)--V 0.432678 0.787008 + 35 (T2G)--V 1.179099 1.964942 + 36 (EG)--V 1.179099 1.964942 + 37 (T2G)--V 1.179099 1.964942 + 38 (T2G)--V 1.179099 1.964942 + 39 (EG)--V 1.179099 1.964942 + 40 (T2G)--V 1.221647 1.302068 + 41 V 1.221647 1.302068 + 42 V 1.221647 1.302068 + 43 V 1.221647 1.302068 + 44 (T2G)--V 1.221647 1.302068 + 45 V 1.221647 1.302068 + 46 V 1.221647 1.302068 + 47 V 1.229195 1.302068 + 48 (T2G)--V 1.229195 1.302068 + 49 V 1.229195 1.440185 + 50 V 1.229195 1.440185 + 51 V 1.229195 1.440185 + 52 V 1.229195 1.440185 + 53 V 1.229195 1.440185 + 54 V 1.229195 1.440185 + 55 (A2U)--V 1.229195 1.440185 + 56 (T1U)--V 1.337246 3.739481 + 57 (T1U)--V 1.337246 3.739481 + 58 (T1U)--V 1.337246 3.739481 + 59 (A1G)--V 1.669598 5.244736 + 60 (EG)--V 2.977552 4.806471 + 61 (EG)--V 2.977552 4.806471 + 62 (T2G)--V 2.977552 4.806471 + 63 (T2G)--V 2.977552 4.806471 + 64 (T2G)--V 2.977552 4.806471 + 65 V 3.026798 3.930514 + 66 V 3.026798 3.930514 + 67 V 3.026798 3.930514 + 68 V 3.026798 3.930514 + 69 V 3.026798 3.930514 + 70 V 3.026798 3.930514 + 71 (A2U)--V 3.026798 3.930514 + 72 (T2G)--V 3.303620 3.803986 + 73 V 3.303620 3.803986 + 74 V 3.303620 3.803986 + 75 (T2G)--V 3.303620 3.803986 + 76 (T2G)--V 3.303620 3.803986 + 77 V 3.303620 3.803986 + 78 V 3.303620 3.803986 + 79 V 3.303620 3.803986 + 80 V 3.303620 3.803986 + 81 (T1U)--V 5.584544 9.077032 + 82 (T1U)--V 5.584544 9.077032 + 83 (T1U)--V 5.584544 9.077032 + 84 (A1G)--V 12.675570 22.708440 + Total kinetic energy from orbitals= 3.448077121040D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:53:15 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\P1(4)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpri + nt\\G2\\0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.7183493\MP + 2=-340.8597353\MP3=-340.8744571\PUHF=-340.7183493\PMP2-0=-340.8597353\ + MP4SDQ=-340.8752928\CCSD=-340.8746335\CCSD(T)=-340.8802327\RMSD=4.615e + -10\PG=OH [O(P1)]\\@ + + + THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. + + -- JOHN PEERS + PAUL DICKSON'S "THE OFFICIAL RULES" + Job cpu time: 0 days 0 hours 12 minutes 56.3 seconds. + File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:53:15 2019. diff --git a/G09/Small_core/Atoms/avqz/S.g09_zmat b/G09/Small_core/Atoms/avqz/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Small_core/Atoms/avqz/S.inp b/G09/Small_core/Atoms/avqz/S.inp new file mode 100644 index 0000000..67f7118 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/S.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Small_core/Atoms/avqz/S.out b/G09/Small_core/Atoms/avqz/S.out new file mode 100644 index 0000000..ed1a9c0 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/S.out @@ -0,0 +1,4723 @@ + Entering Gaussian System, Link 0=g09 + Input=S.inp + Output=S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-35299.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35300. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 17:53:15 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 32 + AtmWgt= 31.9720718 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 16.0000000 + Leave Link 101 at Fri Apr 5 17:53:16 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry S(3) + Framework group OH[O(S)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 17:53:16 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7278000000D+06 0.2359232536D-04 + 0.1090000000D+06 0.1834208777D-03 + 0.2480000000D+05 0.9639684486D-03 + 0.7014000000D+04 0.4064016559D-02 + 0.2278000000D+04 0.1469206641D-01 + 0.8147000000D+03 0.4648841030D-01 + 0.3134000000D+03 0.1254345398D+00 + 0.1277000000D+03 0.2681680024D+00 + 0.5448000000D+02 0.3840252350D+00 + 0.2385000000D+02 0.2642471702D+00 + 0.9428000000D+01 0.4523843406D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2278000000D+04 -0.7348091724D-04 + 0.8147000000D+03 -0.8105353958D-03 + 0.3134000000D+03 -0.6238046038D-02 + 0.1277000000D+03 -0.3405802408D-01 + 0.5448000000D+02 -0.1289223207D+00 + 0.2385000000D+02 -0.2039321135D+00 + 0.9428000000D+01 0.2986924561D+00 + 0.4290000000D+01 0.8895985323D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2278000000D+04 0.1143530540D-04 + 0.8147000000D+03 -0.3176882150D-04 + 0.1277000000D+03 -0.9442977432D-03 + 0.5448000000D+02 -0.3515610549D-03 + 0.2385000000D+02 -0.3290760477D-03 + 0.9428000000D+01 0.1287512056D-02 + 0.4290000000D+01 -0.2566139864D+00 + 0.1909000000D+01 -0.7658621054D+00 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6270000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2873000000D+00 0.1000000000D+01 + Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+00 0.1000000000D+01 + Atom S1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.4280000000D-01 0.1000000000D+01 + Atom S1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1546000000D+04 0.4554107473D-03 + 0.3664000000D+03 0.3866109169D-02 + 0.1184000000D+03 0.2063926917D-01 + 0.4453000000D+02 0.7739488471D-01 + 0.1838000000D+02 0.2136928976D+00 + 0.7965000000D+01 0.3825741159D+00 + 0.3541000000D+01 0.4610569675D+00 + Atom S1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1546000000D+04 -0.3009198936D-04 + 0.1184000000D+03 -0.2693840765D-02 + 0.4453000000D+02 -0.1158360920D-01 + 0.1838000000D+02 -0.9550844170D-01 + 0.7965000000D+01 -0.1829449776D+00 + 0.3541000000D+01 -0.6013937547D+00 + 0.1591000000D+01 0.1435924219D+01 + Atom S1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 + 0.6205000000D+00 0.1000000000D+01 + Atom S1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 + 0.2420000000D+00 0.1000000000D+01 + Atom S1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.9014000000D-01 0.1000000000D+01 + Atom S1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 + 0.3170000000D-01 0.1000000000D+01 + Atom S1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.2030000000D+00 0.1000000000D+01 + Atom S1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 + 0.5040000000D+00 0.1000000000D+01 + Atom S1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 + 0.1250000000D+01 0.1000000000D+01 + Atom S1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 + 0.7480000000D-01 0.1000000000D+01 + Atom S1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 + 0.3350000000D+00 0.1000000000D+01 + Atom S1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.8690000000D+00 0.1000000000D+01 + Atom S1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000 + 0.1400000000D+00 0.1000000000D+01 + Atom S1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.6830000000D+00 0.1000000000D+01 + Atom S1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.2970000000D+00 0.1000000000D+01 + There are 31 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 15 symmetry adapted cartesian basis functions of B2U symmetry. + There are 15 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 12 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 169 primitive gaussians, 109 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 17:53:16 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 84 RedAO= T EigKep= 1.61D-02 NBF= 21 8 8 8 3 12 12 12 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12 + Leave Link 302 at Fri Apr 5 17:53:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 17:53:16 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.17D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -397.012879163325 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) + (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) + (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) + (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) + (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) + (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G) (T1G) + (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) + (T1U) (T1U) (A1G) + Leave Link 401 at Fri Apr 5 17:53:16 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11004610. + IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654 + LenX= 31853654 LenY= 31841332 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -397.487727170724 + DIIS: error= 8.14D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -397.487727170724 IErMin= 1 ErrMin= 8.14D-02 + ErrMax= 8.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 + IDIUse=3 WtCom= 1.86D-01 WtEn= 8.14D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.246 Goal= None Shift= 0.000 + GapD= 0.246 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.34D-03 MaxDP=4.08D-02 OVMax= 7.63D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.496418749549 Delta-E= -0.008691578826 Rises=F Damp=T + DIIS: error= 3.95D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -397.496418749549 IErMin= 2 ErrMin= 3.95D-02 + ErrMax= 3.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 1.29D-01 + IDIUse=3 WtCom= 6.05D-01 WtEn= 3.95D-01 + Coeff-Com: -0.846D+00 0.185D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.512D+00 0.151D+01 + Gap= 0.222 Goal= None Shift= 0.000 + RMSDP=1.29D-03 MaxDP=4.90D-02 DE=-8.69D-03 OVMax= 1.05D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.501334637013 Delta-E= -0.004915887463 Rises=F Damp=F + DIIS: error= 1.15D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -397.501334637013 IErMin= 3 ErrMin= 1.15D-02 + ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.96D-02 + IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 + Coeff-Com: -0.426D+00 0.882D+00 0.544D+00 + Coeff-En: 0.000D+00 0.125D+00 0.875D+00 + Coeff: -0.377D+00 0.795D+00 0.582D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=1.11D-03 MaxDP=4.43D-02 DE=-4.92D-03 OVMax= 6.84D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506493495977 Delta-E= -0.005158858964 Rises=F Damp=F + DIIS: error= 2.18D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -397.506493495977 IErMin= 4 ErrMin= 2.18D-03 + ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 2.40D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 + Coeff-Com: -0.122D+00 0.247D+00 0.310D-01 0.843D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.119D+00 0.242D+00 0.303D-01 0.847D+00 + Gap= 0.231 Goal= None Shift= 0.000 + RMSDP=2.32D-04 MaxDP=1.12D-02 DE=-5.16D-03 OVMax= 7.97D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506653380706 Delta-E= -0.000159884729 Rises=F Damp=F + DIIS: error= 1.10D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -397.506653380706 IErMin= 5 ErrMin= 1.10D-03 + ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.07D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 + Coeff-Com: -0.812D-02 0.156D-01-0.643D-01-0.175D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.803D-02 0.154D-01-0.636D-01-0.173D+00 0.123D+01 + Gap= 0.230 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=4.05D-03 DE=-1.60D-04 OVMax= 7.24D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506700238163 Delta-E= -0.000046857458 Rises=F Damp=F + DIIS: error= 1.24D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -397.506700238163 IErMin= 6 ErrMin= 1.24D-04 + ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 2.01D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 + Coeff-Com: -0.116D-01 0.238D-01 0.234D-01-0.451D-01-0.644D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.116D-01 0.237D-01 0.234D-01-0.451D-01-0.643D-01 0.107D+01 + Gap= 0.231 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=8.14D-04 DE=-4.69D-05 OVMax= 9.89D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506700513076 Delta-E= -0.000000274913 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -397.506700513076 IErMin= 7 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 5.35D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 + Coeff-Com: 0.976D-03-0.168D-02-0.332D-02-0.707D-02-0.728D-01 0.775D-01 + Coeff-Com: 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.275D+00 + Coeff-En: 0.725D+00 + Coeff: 0.975D-03-0.168D-02-0.332D-02-0.706D-02-0.727D-01 0.777D-01 + Coeff: 0.101D+01 + Gap= 0.230 Goal= None Shift= 0.000 + RMSDP=1.26D-05 MaxDP=4.80D-04 DE=-2.75D-07 OVMax= 8.81D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506701086568 Delta-E= -0.000000573492 Rises=F Damp=F + DIIS: error= 9.50D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -397.506701086568 IErMin= 8 ErrMin= 9.50D-06 + ErrMax= 9.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 2.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-04 0.514D-04 0.292D-03 0.363D-02 0.149D-01-0.587D-01 + Coeff-Com: -0.124D+00 0.116D+01 + Coeff: -0.625D-04 0.514D-04 0.292D-03 0.363D-02 0.149D-01-0.587D-01 + Coeff: -0.124D+00 0.116D+01 + Gap= 0.230 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=4.00D-05 DE=-5.73D-07 OVMax= 6.36D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506701090629 Delta-E= -0.000000004061 Rises=F Damp=F + DIIS: error= 6.16D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -397.506701090629 IErMin= 9 ErrMin= 6.16D-07 + ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-12 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.915D-05 0.184D-04 0.210D-04-0.892D-04 0.193D-03 0.237D-02 + Coeff-Com: -0.133D-01-0.845D-01 0.110D+01 + Coeff: -0.915D-05 0.184D-04 0.210D-04-0.892D-04 0.193D-03 0.237D-02 + Coeff: -0.133D-01-0.845D-01 0.110D+01 + Gap= 0.230 Goal= None Shift= 0.000 + RMSDP=8.23D-08 MaxDP=1.92D-06 DE=-4.06D-09 OVMax= 4.06D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506701090658 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 9.52D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -397.506701090658 IErMin=10 ErrMin= 9.52D-08 + ErrMax= 9.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 9.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-06-0.166D-06-0.618D-05-0.314D-04-0.115D-03 0.325D-03 + Coeff-Com: 0.101D-02-0.603D-02-0.356D-01 0.104D+01 + Coeff: 0.409D-06-0.166D-06-0.618D-05-0.314D-04-0.115D-03 0.325D-03 + Coeff: 0.101D-02-0.603D-02-0.356D-01 0.104D+01 + Gap= 0.230 Goal= None Shift= 0.000 + RMSDP=1.05D-08 MaxDP=3.32D-07 DE=-2.88D-11 OVMax= 6.80D-07 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506701090659 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.32D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -397.506701090659 IErMin=11 ErrMin= 9.32D-09 + ErrMax= 9.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-15 BMatP= 1.67D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.712D-07-0.204D-06-0.208D-07 0.400D-05 0.126D-04-0.949D-04 + Coeff-Com: 0.181D-03 0.200D-02-0.176D-01-0.103D+00 0.112D+01 + Coeff: 0.712D-07-0.204D-06-0.208D-07 0.400D-05 0.126D-04-0.949D-04 + Coeff: 0.181D-03 0.200D-02-0.176D-01-0.103D+00 0.112D+01 + Gap= 0.230 Goal= None Shift= 0.000 + RMSDP=1.28D-09 MaxDP=3.78D-08 DE=-9.66D-13 OVMax= 5.35D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -397.506701091 A.U. after 11 cycles + NFock= 11 Conv=0.13D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.975043935134D+02 PE=-9.468850394521D+02 EE= 1.518739448481D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 17:53:19 2019, MaxMem= 33554432 cpu: 2.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 3.17D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.22D-05 + Largest core mixing into a valence orbital is 5.39D-06 + Largest valence mixing into a core orbital is 1.28D-05 + Largest core mixing into a valence orbital is 5.89D-06 + Range of M.O.s used for correlation: 2 84 + NBasis= 84 NAE= 9 NBE= 7 NFC= 1 NFV= 0 + NROrb= 83 NOA= 8 NOB= 6 NVA= 75 NVB= 77 + Singles contribution to E2= -0.3755180235D-02 + Leave Link 801 at Fri Apr 5 17:53:21 2019, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33100847 + LASXX= 269914 LTotXX= 269914 LenRXX= 269914 + LTotAB= 284904 MaxLAS= 3980680 LenRXY= 3980680 + NonZer= 4261552 LenScr= 6815744 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11066338 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 33100847 + LASXX= 206117 LTotXX= 206117 LenRXX= 2985510 + LTotAB= 176622 MaxLAS= 2985510 LenRXY= 176622 + NonZer= 3196164 LenScr= 5308416 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 8470548 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1137875203D-01 E2= -0.3390685917D-01 + alpha-beta T2 = 0.4318745721D-01 E2= -0.1441963477D+00 + beta-beta T2 = 0.2176136072D-02 E2= -0.1217063546D-01 + ANorm= 0.1029242625D+01 + E2 = -0.1940290226D+00 EUMP2 = -0.39770073011322D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.39750670109D+03 E(PMP2)= -0.39770073011D+03 + Leave Link 804 at Fri Apr 5 17:53:31 2019, MaxMem= 33554432 cpu: 9.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901256. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + MP4(R+Q)= 0.22067893D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.3588384D-02 conv= 1.00D-05. + RLE energy= -0.1897150651 + E3= -0.17740460D-01 EROMP3= -0.39771847057D+03 + E4(SDQ)= -0.68345008D-03 ROMP4(SDQ)= -0.39771915402D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18961463 E(Corr)= -397.69631572 + NORM(A)= 0.10272376D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.7006828D-01 conv= 1.00D-05. + RLE energy= -0.1935304435 + DE(Corr)= -0.20693498 E(CORR)= -397.71363607 Delta=-1.73D-02 + NORM(A)= 0.10288865D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.4100267D-01 conv= 1.00D-05. + RLE energy= -0.2103188634 + DE(Corr)= -0.20777801 E(CORR)= -397.71447911 Delta=-8.43D-04 + NORM(A)= 0.10374336D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.8249988D-02 conv= 1.00D-05. + RLE energy= -0.2114809952 + DE(Corr)= -0.21148873 E(CORR)= -397.71818982 Delta=-3.71D-03 + NORM(A)= 0.10383651D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 4.8114585D-03 conv= 1.00D-05. + RLE energy= -0.2119623976 + DE(Corr)= -0.21188616 E(CORR)= -397.71858725 Delta=-3.97D-04 + NORM(A)= 0.10386848D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 7.9940592D-04 conv= 1.00D-05. + RLE energy= -0.2120090198 + DE(Corr)= -0.21199797 E(CORR)= -397.71869906 Delta=-1.12D-04 + NORM(A)= 0.10387157D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.3112289D-04 conv= 1.00D-05. + RLE energy= -0.2120099165 + DE(Corr)= -0.21201004 E(CORR)= -397.71871113 Delta=-1.21D-05 + NORM(A)= 0.10387162D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 9.0545550D-05 conv= 1.00D-05. + RLE energy= -0.2120104425 + DE(Corr)= -0.21200984 E(CORR)= -397.71871093 Delta= 1.99D-07 + NORM(A)= 0.10387168D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.7395521D-05 conv= 1.00D-05. + RLE energy= -0.2120101093 + DE(Corr)= -0.21201012 E(CORR)= -397.71871121 Delta=-2.83D-07 + NORM(A)= 0.10387167D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 7.5677926D-06 conv= 1.00D-05. + RLE energy= -0.2120101169 + DE(Corr)= -0.21201009 E(CORR)= -397.71871119 Delta= 2.60D-08 + NORM(A)= 0.10387167D+01 + CI/CC converged in 10 iterations to DelEn= 2.60D-08 Conv= 1.00D-07 ErrA1= 7.57D-06 Conv= 1.00D-05 + Largest amplitude= 4.11D-02 + Time for triples= 740.86 seconds. + T4(CCSD)= -0.70563047D-02 + T5(CCSD)= -0.25152750D-04 + CCSD(T)= -0.39772579264D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 18:15:54 2019, MaxMem= 33554432 cpu: 754.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?B) (?A) (?B) (?C) (?C) (?C) (?B) (?A) + (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?C) (?C) (A2U) + (?A) (?B) (?A) (?A) (?A) (?C) (?B) (?C) (?C) (?B) + (?B) (?C) (?C) (?C) (?C) (?B) (?C) (?C) (?B) (?A) + (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) + (?B) (?B) (?C) (?C) (?C) (?B) (?A) (?A) (?A) (A2U) + (?A) (?A) (?A) (?B) (?C) (?C) (?C) (?B) (?C) (?C) + (?C) (?B) (T1U) (T1U) (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -92.01305 -9.01339 -6.70519 -6.70519 -6.68542 + Alpha occ. eigenvalues -- -0.98517 -0.48089 -0.48089 -0.42338 + Alpha virt. eigenvalues -- 0.07882 0.07882 0.08054 0.08492 0.19522 + Alpha virt. eigenvalues -- 0.19522 0.20631 0.20631 0.20933 0.39224 + Alpha virt. eigenvalues -- 0.39224 0.41460 0.50313 0.50313 0.50734 + Alpha virt. eigenvalues -- 0.53184 0.53184 0.53979 0.53993 0.53993 + Alpha virt. eigenvalues -- 0.55001 0.55001 0.55617 0.55617 0.55824 + Alpha virt. eigenvalues -- 1.38239 1.38239 1.41473 1.41473 1.42498 + Alpha virt. eigenvalues -- 1.43760 1.43760 1.45222 1.45222 1.46286 + Alpha virt. eigenvalues -- 1.46286 1.46952 1.46952 1.47186 1.47308 + Alpha virt. eigenvalues -- 1.47308 1.49771 1.49771 1.49901 1.49901 + Alpha virt. eigenvalues -- 1.51291 1.51897 1.51897 1.55140 2.11370 + Alpha virt. eigenvalues -- 3.48584 3.48584 3.51747 3.51747 3.52825 + Alpha virt. eigenvalues -- 3.62202 3.62202 3.65209 3.65209 3.66991 + Alpha virt. eigenvalues -- 3.66991 3.67578 3.77915 3.77915 3.80412 + Alpha virt. eigenvalues -- 3.80412 3.82202 3.82202 3.83280 3.83280 + Alpha virt. eigenvalues -- 3.83640 5.58300 5.58300 5.62579 17.14059 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -92.01305 -9.01339 -6.70519 -6.70519 -6.68542 + 1 1 S 1S 1.00034 0.27706 0.00000 0.00000 0.00000 + 2 2S -0.00510 -0.47247 0.00000 0.00000 0.00000 + 3 3S -0.00286 0.56370 0.00000 0.00000 0.00000 + 4 4S -0.00090 -0.03947 0.00000 0.00000 0.00000 + 5 5S 0.00057 0.00867 0.00000 0.00000 0.00000 + 6 6S -0.00023 -0.00300 0.00000 0.00000 0.00000 + 7 7S 0.00006 0.00065 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.97655 + 9 8PY 0.00000 0.00000 0.00000 0.97655 0.00000 + 10 8PZ 0.00000 0.00000 0.97724 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.11984 + 12 9PY 0.00000 0.00000 0.00000 0.11984 0.00000 + 13 9PZ 0.00000 0.00000 0.11740 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.01504 + 15 10PY 0.00000 0.00000 0.00000 0.01504 0.00000 + 16 10PZ 0.00000 0.00000 0.01481 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 -0.00022 + 18 11PY 0.00000 0.00000 0.00000 -0.00022 0.00000 + 19 11PZ 0.00000 0.00000 -0.00060 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00034 + 21 12PY 0.00000 0.00000 0.00000 0.00034 0.00000 + 22 12PZ 0.00000 0.00000 0.00028 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 24 13PY 0.00000 0.00000 0.00000 -0.00007 0.00000 + 25 13PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 26 14D 0 0.00000 0.00034 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 -0.00093 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 -0.00001 0.00127 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 -0.00013 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00039 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00032 + 48 18F-1 0.00000 0.00000 0.00000 0.00032 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 -0.00056 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00046 + 55 19F-1 0.00000 0.00000 0.00000 -0.00046 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 -0.00014 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.00012 + 62 20F-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O V + Eigenvalues -- -0.98517 -0.48089 -0.48089 -0.42338 0.07882 + 1 1 S 1S 0.08022 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.15643 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.43458 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.26258 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.67005 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.28426 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00252 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 -0.25202 0.05185 + 9 8PY 0.00000 0.00000 -0.25202 0.00000 0.00000 + 10 8PZ 0.00000 -0.24181 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00455 0.01290 + 12 9PY 0.00000 0.00000 0.00455 0.00000 0.00000 + 13 9PZ 0.00000 0.00863 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.36744 -0.13310 + 15 10PY 0.00000 0.00000 0.36744 0.00000 0.00000 + 16 10PZ 0.00000 0.34942 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.54243 0.07362 + 18 11PY 0.00000 0.00000 0.54243 0.00000 0.00000 + 19 11PZ 0.00000 0.51285 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.21914 -0.63947 + 21 12PY 0.00000 0.00000 0.21914 0.00000 0.00000 + 22 12PZ 0.00000 0.26756 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00068 1.34825 + 24 13PY 0.00000 0.00000 0.00068 0.00000 0.00000 + 25 13PZ 0.00000 0.01159 0.00000 0.00000 0.00000 + 26 14D 0 0.00507 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00042 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00102 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00205 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 -0.00608 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 -0.01101 0.00332 + 48 18F-1 0.00000 0.00000 -0.01101 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 -0.00313 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 -0.00598 0.00036 + 55 19F-1 0.00000 0.00000 -0.00598 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 -0.00289 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 -0.00383 -0.00565 + 62 20F-1 0.00000 0.00000 -0.00383 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.07882 0.08054 0.08492 0.19522 0.19522 + 1 1 S 1S 0.00000 -0.02312 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.02863 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.15441 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.28174 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.36228 0.00000 0.00000 0.00000 + 6 6S 0.00000 -1.47167 0.00000 0.00000 0.00000 + 7 7S 0.00000 1.83401 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.05185 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.05828 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.01290 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.01287 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY -0.13310 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 -0.14571 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.07362 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.07224 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY -0.63947 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 -0.66731 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 1.34825 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 1.35653 0.00000 0.00000 + 26 14D 0 0.00000 0.00846 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 -0.15834 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.15834 + 31 15D 0 0.00000 0.00009 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.13906 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.13906 + 36 16D 0 0.00000 0.00134 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.01159 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.01159 + 41 17D 0 0.00000 -0.04429 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 1.06393 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 1.06393 + 46 18F 0 0.00000 0.00000 0.00412 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00332 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00049 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00036 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 -0.00690 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 -0.00565 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 -0.00008 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00016 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00016 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00026 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 -0.00498 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 -0.00498 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.20631 0.20631 0.20933 0.39224 0.39224 + 1 1 S 1S 0.00000 0.00000 -0.00103 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00048 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.00754 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.02094 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.04754 0.00000 0.00000 + 6 6S 0.00000 0.00000 -0.10078 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.08661 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.10851 + 9 8PY 0.00000 0.00000 0.00000 0.10851 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 -0.07481 + 12 9PY 0.00000 0.00000 0.00000 -0.07481 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.06929 + 15 10PY 0.00000 0.00000 0.00000 0.06929 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 -1.38134 + 18 11PY 0.00000 0.00000 0.00000 -1.38134 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 2.24112 + 21 12PY 0.00000 0.00000 0.00000 2.24112 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 -0.94031 + 24 13PY 0.00000 0.00000 0.00000 -0.94031 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 -0.16980 0.00000 0.00000 + 27 14D+1 -0.16840 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 -0.16840 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.14184 0.00000 0.00000 + 32 15D+1 0.14104 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.14104 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.01049 0.00000 0.00000 + 37 16D+1 0.01054 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.01054 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 1.06980 0.00000 0.00000 + 42 17D+1 1.06995 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 1.06995 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.01254 + 48 18F-1 0.00000 0.00000 0.00000 0.01254 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00077 + 55 19F-1 0.00000 0.00000 0.00000 0.00077 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.04365 + 62 20F-1 0.00000 0.00000 0.00000 -0.04365 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00028 0.00000 0.00000 + 68 21G+1 0.00025 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00025 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 -0.00755 0.00000 0.00000 + 77 22G+1 -0.00692 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 -0.00692 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.41460 0.50313 0.50313 0.50734 0.53184 + 1 1 S 1S 0.00000 -0.03423 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.13804 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.12738 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.72784 0.00000 0.00000 0.00000 + 5 5S 0.00000 -3.60244 0.00000 0.00000 0.00000 + 6 6S 0.00000 4.25480 0.00000 0.00000 0.00000 + 7 7S 0.00000 -1.61016 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.11525 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ -0.07860 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.06316 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ -1.40364 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 2.22896 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ -0.92931 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 -0.16514 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 1.26734 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 1.26734 0.00000 + 31 15D 0 0.00000 0.02914 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 -0.03760 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 -0.03760 0.00000 + 36 16D 0 0.00000 -0.01701 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.19010 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.19010 0.00000 + 41 17D 0 0.00000 0.10917 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 -0.83334 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 -0.83334 0.00000 + 46 18F 0 0.01666 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.26257 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00059 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.07024 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 -0.05921 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 1.14704 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00020 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 -0.00234 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 -0.00234 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00157 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 -0.00865 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 -0.00865 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V (A2U)--V V + Eigenvalues -- 0.53184 0.53979 0.53993 0.53993 0.55001 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 1.27245 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 1.27245 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 -0.04332 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 -0.04332 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.19136 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.19136 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 -0.82870 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 -0.82870 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.26733 + 50 18F-2 0.00000 0.00000 0.00000 -0.26733 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 -0.26257 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.07100 + 57 19F-2 0.00000 0.00000 0.00000 0.07100 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.07024 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 1.14953 + 64 20F-2 0.00000 0.00000 0.00000 1.14953 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 1.14704 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 -0.00320 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 -0.00320 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 -0.01229 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 -0.01229 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.55001 0.55617 0.55617 0.55824 1.38239 + 1 1 S 1S -0.00329 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.01556 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.00894 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.09882 0.00000 0.00000 0.00000 0.00000 + 5 5S -0.41853 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.48168 0.00000 0.00000 0.00000 0.00000 + 7 7S -0.18972 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00082 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00082 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00347 0.00000 + 11 9PX 0.00000 -0.00337 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 -0.00337 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 -0.00474 0.00000 + 14 10PX 0.00000 0.00943 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00943 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00952 0.00000 + 17 11PX 0.00000 -0.04820 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 -0.04820 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 -0.07117 0.00000 + 20 12PX 0.00000 0.08334 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.08334 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.11187 0.00000 + 23 13PX 0.00000 -0.02969 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 -0.02969 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 -0.04061 0.00000 + 26 14D 0 1.26302 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 1.50700 + 31 15D 0 -0.04167 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 -1.34379 + 36 16D 0 0.19098 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.15128 + 41 17D 0 -0.82138 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.54917 + 46 18F 0 0.00000 0.00000 0.00000 -0.27044 0.00000 + 47 18F+1 0.00000 -0.26980 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 -0.26980 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.07169 0.00000 + 54 19F+1 0.00000 0.07148 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.07148 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 1.14985 0.00000 + 61 20F+1 0.00000 1.15007 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 1.15007 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 -0.00347 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.02153 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.01337 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 -0.08257 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.38239 1.41473 1.41473 1.42498 1.43760 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00408 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00332 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.02664 0.00000 + 5 5S 0.00000 0.00000 0.00000 -0.08012 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.07822 0.00000 + 7 7S 0.00000 0.00000 0.00000 -0.02332 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 1.48130 0.00000 + 27 14D+1 0.00000 0.00000 1.49093 0.00000 0.00000 + 28 14D-1 0.00000 1.49093 0.00000 0.00000 0.00000 + 29 14D+2 1.50700 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 -1.32757 0.00000 + 32 15D+1 0.00000 0.00000 -1.33473 0.00000 0.00000 + 33 15D-1 0.00000 -1.33473 0.00000 0.00000 0.00000 + 34 15D+2 -1.34379 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 -0.14986 0.00000 + 37 16D+1 0.00000 0.00000 -0.15056 0.00000 0.00000 + 38 16D-1 0.00000 -0.15056 0.00000 0.00000 0.00000 + 39 16D+2 -0.15128 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 -0.53671 0.00000 + 42 17D+1 0.00000 0.00000 -0.54095 0.00000 0.00000 + 43 17D-1 0.00000 -0.54095 0.00000 0.00000 0.00000 + 44 17D+2 -0.54917 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.04569 0.00000 + 68 21G+1 0.00000 0.00000 0.03800 0.00000 0.00000 + 69 21G-1 0.00000 0.03800 0.00000 0.00000 0.00000 + 70 21G+2 0.02153 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 -0.20064 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 -0.19578 0.00000 + 77 22G+1 0.00000 0.00000 -0.15827 0.00000 0.00000 + 78 22G-1 0.00000 -0.15827 0.00000 0.00000 0.00000 + 79 22G+2 -0.08257 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 1.11396 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.43760 1.45222 1.45222 1.46286 1.46286 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.11952 + 30 14D-2 0.00000 0.00000 0.00000 0.11952 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 -0.09688 + 35 15D-2 0.00000 0.00000 0.00000 -0.09688 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 -0.00735 + 40 16D-2 0.00000 0.00000 0.00000 -0.00735 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.04223 + 45 17D-2 0.00000 0.00000 0.00000 -0.04223 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.20198 + 71 21G-2 0.00000 0.00000 0.00000 -0.20198 0.00000 + 72 21G+3 0.00000 0.00000 -0.20201 0.00000 0.00000 + 73 21G-3 0.00000 -0.20201 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 -0.20064 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 1.11204 + 80 22G-2 0.00000 0.00000 0.00000 1.11204 0.00000 + 81 22G+3 0.00000 0.00000 1.11466 0.00000 0.00000 + 82 22G-3 0.00000 1.11466 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 1.11396 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 1.46952 1.46952 1.47186 1.47308 1.47308 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00071 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00056 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00448 0.00000 0.00000 + 5 5S 0.00000 0.00000 -0.01348 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.01310 0.00000 0.00000 + 7 7S 0.00000 0.00000 -0.00393 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.27607 0.00000 0.00000 + 27 14D+1 0.22460 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.22460 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 -0.23218 0.00000 0.00000 + 32 15D+1 -0.18723 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 -0.18723 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 -0.02068 0.00000 0.00000 + 37 16D+1 -0.01609 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 -0.01609 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 -0.09803 0.00000 0.00000 + 42 17D+1 -0.07966 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 -0.07966 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 1.39001 + 52 18F-3 0.00000 0.00000 0.00000 1.39001 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.09040 + 59 19F-3 0.00000 0.00000 0.00000 -0.09040 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.74534 + 66 20F-3 0.00000 0.00000 0.00000 -0.74534 0.00000 + 67 21G 0 0.00000 0.00000 -0.19891 0.00000 0.00000 + 68 21G+1 -0.20027 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 -0.20027 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 1.09811 0.00000 0.00000 + 77 22G+1 1.10406 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 1.10406 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + V (A2U)--V V V V + Eigenvalues -- 1.49771 1.49771 1.49901 1.49901 1.51291 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.26822 0.00000 + 9 8PY 0.00000 0.00000 0.26822 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.14664 + 11 9PX 0.00000 0.00000 0.00000 0.14662 0.00000 + 12 9PY 0.00000 0.00000 0.14662 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.07775 + 14 10PX 0.00000 0.00000 0.00000 -1.31789 0.00000 + 15 10PY 0.00000 0.00000 -1.31789 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.71788 + 17 11PX 0.00000 0.00000 0.00000 1.57867 0.00000 + 18 11PY 0.00000 0.00000 1.57867 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.85508 + 20 12PX 0.00000 0.00000 0.00000 -0.85644 0.00000 + 21 12PY 0.00000 0.00000 -0.85644 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.46162 + 23 13PX 0.00000 0.00000 0.00000 0.25887 0.00000 + 24 13PY 0.00000 0.00000 0.25887 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.13982 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 1.32287 + 47 18F+1 0.00000 0.00000 0.00000 -1.13944 0.00000 + 48 18F-1 0.00000 0.00000 -1.13944 0.00000 0.00000 + 49 18F+2 1.39053 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 1.39053 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.09220 + 54 19F+1 0.00000 0.00000 0.00000 0.08157 0.00000 + 55 19F-1 0.00000 0.00000 0.08157 0.00000 0.00000 + 56 19F+2 -0.09191 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 -0.09191 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.70381 + 61 20F+1 0.00000 0.00000 0.00000 0.60677 0.00000 + 62 20F-1 0.00000 0.00000 0.60677 0.00000 0.00000 + 63 20F+2 -0.74224 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 -0.74224 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + V V V V V + Eigenvalues -- 1.51897 1.51897 1.55140 2.11370 3.48584 + 1 1 S 1S 0.00000 0.00000 0.00000 -0.15969 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.04056 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.47466 0.00000 + 4 4S 0.00000 0.00000 0.00000 -5.28184 0.00000 + 5 5S 0.00000 0.00000 0.00000 6.38971 0.00000 + 6 6S 0.00000 0.00000 0.00000 -3.31598 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.85781 0.00000 + 8 8PX 0.00000 0.37217 0.00000 0.00000 0.00000 + 9 8PY 0.37217 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.43376 0.00000 0.00000 + 11 9PX 0.00000 0.21016 0.00000 0.00000 0.00000 + 12 9PY 0.21016 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.24078 0.00000 0.00000 + 14 10PX 0.00000 -1.85455 0.00000 0.00000 0.00000 + 15 10PY -1.85455 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 -2.15606 0.00000 0.00000 + 17 11PX 0.00000 2.25193 0.00000 0.00000 0.00000 + 18 11PY 2.25193 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 2.60717 0.00000 0.00000 + 20 12PX 0.00000 -1.21773 0.00000 0.00000 0.00000 + 21 12PY -1.21773 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 -1.41176 0.00000 0.00000 + 23 13PX 0.00000 0.36727 0.00000 0.00000 0.00000 + 24 13PY 0.36727 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.42400 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.02653 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 -1.04421 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 -0.03730 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 1.92732 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.02825 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 -1.59368 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 -0.01006 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.31464 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.42969 0.00000 0.00000 + 47 18F+1 0.00000 0.79741 0.00000 0.00000 0.00000 + 48 18F-1 0.79741 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 -0.01767 0.00000 0.00000 + 54 19F+1 0.00000 -0.04539 0.00000 0.00000 0.00000 + 55 19F-1 -0.04539 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 -0.22825 0.00000 0.00000 + 61 20F+1 0.00000 -0.42447 0.00000 0.00000 0.00000 + 62 20F-1 -0.42447 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00020 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.02764 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 -0.00019 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.01489 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + V V V V V + Eigenvalues -- 3.48584 3.51747 3.51747 3.52825 3.62202 + 1 1 S 1S 0.00000 0.00000 0.00000 -0.00264 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00010 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.02587 0.00000 + 4 4S 0.00000 0.00000 0.00000 -0.09253 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.11044 0.00000 + 6 6S 0.00000 0.00000 0.00000 -0.05576 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.01403 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 -1.04072 0.00000 + 27 14D+1 0.00000 0.00000 -1.04176 0.00000 0.00000 + 28 14D-1 0.00000 -1.04176 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 -1.04421 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 1.92508 0.00000 + 32 15D+1 0.00000 0.00000 1.92595 0.00000 0.00000 + 33 15D-1 0.00000 1.92595 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 1.92732 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 -1.59265 0.00000 + 37 16D+1 0.00000 0.00000 -1.59312 0.00000 0.00000 + 38 16D-1 0.00000 -1.59312 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 -1.59368 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.31287 0.00000 + 42 17D+1 0.00000 0.00000 0.31338 0.00000 0.00000 + 43 17D-1 0.00000 0.31338 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.31464 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 -1.06165 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 1.34827 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.40370 + 67 21G 0 0.00000 0.00000 0.00000 -0.04590 0.00000 + 68 21G+1 0.00000 0.00000 -0.04113 0.00000 0.00000 + 69 21G-1 0.00000 -0.04113 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 -0.02764 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.02456 0.00000 + 77 22G+1 0.00000 0.00000 0.02204 0.00000 0.00000 + 78 22G-1 0.00000 0.02204 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.01489 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + V V (A2U)--V V V + Eigenvalues -- 3.62202 3.65209 3.65209 3.66991 3.66991 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 -0.00301 + 9 8PY 0.00000 0.00000 0.00000 -0.00301 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00644 + 12 9PY 0.00000 0.00000 0.00000 0.00644 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00771 + 15 10PY 0.00000 0.00000 0.00000 0.00771 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 -0.00770 + 18 11PY 0.00000 0.00000 0.00000 -0.00770 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00356 + 21 12PY 0.00000 0.00000 0.00000 0.00356 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 -0.00074 + 24 13PY 0.00000 0.00000 0.00000 -0.00074 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 -1.05871 + 48 18F-1 0.00000 0.00000 0.00000 -1.05871 0.00000 + 49 18F+2 0.00000 -1.05977 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 -1.05977 0.00000 0.00000 + 51 18F+3 -1.06165 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 1.34798 + 55 19F-1 0.00000 0.00000 0.00000 1.34798 0.00000 + 56 19F+2 0.00000 1.34813 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 1.34813 0.00000 0.00000 + 58 19F+3 1.34827 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.40155 + 62 20F-1 0.00000 0.00000 0.00000 0.40155 0.00000 + 63 20F+2 0.00000 0.40234 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.40234 0.00000 0.00000 + 65 20F+3 0.40370 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + V V V V V + Eigenvalues -- 3.67578 3.77915 3.77915 3.80412 3.80412 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ -0.00282 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00785 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00814 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ -0.01112 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00372 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ -0.00093 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 -1.05833 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 1.34794 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.40129 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 1.27038 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 1.27038 + 74 21G+4 0.00000 1.27060 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 1.27060 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 -0.64204 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.64204 + 83 22G+4 0.00000 -0.64325 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 -0.64325 0.00000 0.00000 + 76 77 78 79 80 + V V V V V + Eigenvalues -- 3.82202 3.82202 3.83280 3.83280 3.83640 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00073 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00261 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00316 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.00166 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00042 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 -0.04419 + 27 14D+1 0.00000 0.00000 -0.03971 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 -0.03971 0.00000 + 29 14D+2 -0.02691 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 -0.02691 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.08089 + 32 15D+1 0.00000 0.00000 0.07268 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.07268 0.00000 + 34 15D+2 0.04923 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.04923 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.05493 + 37 16D+1 0.00000 0.00000 -0.04917 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 -0.04917 0.00000 + 39 16D+2 -0.03294 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 -0.03294 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.01277 + 42 17D+1 0.00000 0.00000 0.01148 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.01148 0.00000 + 44 17D+2 0.00778 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00778 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 1.26922 + 68 21G+1 0.00000 0.00000 1.26942 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 1.26942 0.00000 + 70 21G+2 1.26990 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 1.26990 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 -0.64005 + 77 22G+1 0.00000 0.00000 -0.64031 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 -0.64031 0.00000 + 79 22G+2 -0.64102 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 -0.64102 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- 5.58300 5.58300 5.62579 17.14059 + 1 1 S 1S 0.00000 0.00000 0.00000 0.59718 + 2 2S 0.00000 0.00000 0.00000 4.00617 + 3 3S 0.00000 0.00000 0.00000 6.14372 + 4 4S 0.00000 0.00000 0.00000 5.01097 + 5 5S 0.00000 0.00000 0.00000 -3.99837 + 6 6S 0.00000 0.00000 0.00000 1.75896 + 7 7S 0.00000 0.00000 0.00000 -0.45146 + 8 8PX 0.00000 -0.43895 0.00000 0.00000 + 9 8PY -0.43895 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 -0.44153 0.00000 + 11 9PX 0.00000 -2.19236 0.00000 0.00000 + 12 9PY -2.19236 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 -2.19271 0.00000 + 14 10PX 0.00000 2.95600 0.00000 0.00000 + 15 10PY 2.95600 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 2.95980 0.00000 + 17 11PX 0.00000 -1.73099 0.00000 0.00000 + 18 11PY -1.73099 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 -1.73138 0.00000 + 20 12PX 0.00000 0.74696 0.00000 0.00000 + 21 12PY 0.74696 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.74632 0.00000 + 23 13PX 0.00000 -0.22050 0.00000 0.00000 + 24 13PY -0.22050 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 -0.22011 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 -0.00082 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00074 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 -0.00007 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00034 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 -0.00350 0.00000 + 47 18F+1 0.00000 -0.00287 0.00000 0.00000 + 48 18F-1 -0.00287 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00594 0.00000 + 54 19F+1 0.00000 0.00489 0.00000 0.00000 + 55 19F-1 0.00489 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00090 0.00000 + 61 20F+1 0.00000 0.00074 0.00000 0.00000 + 62 20F-1 0.00074 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08387 + 2 2S -0.14856 0.24772 + 3 3S 0.18817 -0.33430 0.50663 + 4 4S 0.00923 -0.02242 0.09187 0.07051 + 5 5S 0.05672 -0.10891 0.29607 0.17560 0.44905 + 6 6S 0.02174 -0.04305 0.12184 0.07476 0.19045 + 7 7S 0.00044 -0.00070 0.00146 0.00064 0.00170 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00050 -0.00095 0.00239 0.00132 0.00340 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00029 0.00051 -0.00071 -0.00007 -0.00029 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00043 -0.00076 0.00116 0.00022 0.00069 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00013 -0.00026 0.00082 0.00054 0.00137 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00001 -0.00002 -0.00001 -0.00003 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.08082 + 7 7S 0.00072 0.00001 + 8 8PX 0.00000 0.00000 1.01716 + 9 8PY 0.00000 0.00000 0.00000 1.01716 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.01346 + 11 9PX 0.00000 0.00000 0.11588 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.11588 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.11264 + 14 10PX 0.00000 0.00000 -0.07792 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 -0.07792 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.07002 + 17 11PX 0.00000 0.00000 -0.13692 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.13692 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.12460 + 20 12PX 0.00000 0.00000 -0.05490 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 -0.05490 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.06442 + 23 13PX 0.00000 0.00000 -0.00024 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00024 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00288 + 26 14D 0 0.00144 0.00001 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00012 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00029 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00058 0.00001 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00185 + 47 18F+1 0.00000 0.00000 0.00308 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00308 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00021 + 54 19F+1 0.00000 0.00000 0.00106 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00106 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00056 + 61 20F+1 0.00000 0.00000 0.00085 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00085 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.01438 + 12 9PY 0.00000 0.01438 + 13 9PZ 0.00000 0.00000 0.01386 + 14 10PX 0.00347 0.00000 0.00000 0.13523 + 15 10PY 0.00000 0.00347 0.00000 0.00000 0.13523 + 16 10PZ 0.00000 0.00000 0.00475 0.00000 0.00000 + 17 11PX 0.00244 0.00000 0.00000 0.19930 0.00000 + 18 11PY 0.00000 0.00244 0.00000 0.00000 0.19930 + 19 11PZ 0.00000 0.00000 0.00436 0.00000 0.00000 + 20 12PX 0.00104 0.00000 0.00000 0.08053 0.00000 + 21 12PY 0.00000 0.00104 0.00000 0.00000 0.08053 + 22 12PZ 0.00000 0.00000 0.00234 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00025 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00025 + 25 13PZ 0.00000 0.00000 0.00009 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 47 18F+1 -0.00001 0.00000 0.00000 -0.00404 0.00000 + 48 18F-1 0.00000 -0.00001 0.00000 0.00000 -0.00404 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 -0.00009 0.00000 0.00000 + 54 19F+1 -0.00008 0.00000 0.00000 -0.00220 0.00000 + 55 19F-1 0.00000 -0.00008 0.00000 0.00000 -0.00220 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 61 20F+1 -0.00003 0.00000 0.00000 -0.00141 0.00000 + 62 20F-1 0.00000 -0.00003 0.00000 0.00000 -0.00141 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.12231 + 17 11PX 0.00000 0.29423 + 18 11PY 0.00000 0.00000 0.29423 + 19 11PZ 0.17919 0.00000 0.00000 0.26301 + 20 12PX 0.00000 0.11887 0.00000 0.00000 0.04802 + 21 12PY 0.00000 0.00000 0.11887 0.00000 0.00000 + 22 12PZ 0.09349 0.00000 0.00000 0.13722 0.00000 + 23 13PX 0.00000 0.00037 0.00000 0.00000 0.00015 + 24 13PY 0.00000 0.00000 0.00037 0.00000 0.00000 + 25 13PZ 0.00405 0.00000 0.00000 0.00594 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 -0.00212 0.00000 0.00000 -0.00312 0.00000 + 47 18F+1 0.00000 -0.00597 0.00000 0.00000 -0.00241 + 48 18F-1 0.00000 0.00000 -0.00597 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 -0.00110 0.00000 0.00000 -0.00160 0.00000 + 54 19F+1 0.00000 -0.00324 0.00000 0.00000 -0.00131 + 55 19F-1 0.00000 0.00000 -0.00324 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 -0.00101 0.00000 0.00000 -0.00148 0.00000 + 61 20F+1 0.00000 -0.00208 0.00000 0.00000 -0.00084 + 62 20F-1 0.00000 0.00000 -0.00208 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.04802 + 22 12PZ 0.00000 0.07159 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00015 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00310 0.00000 0.00000 0.00013 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 -0.00163 0.00000 0.00000 -0.00007 + 47 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 48 18F-1 -0.00241 0.00000 0.00000 -0.00001 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 -0.00084 0.00000 0.00000 -0.00004 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 -0.00131 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 -0.00077 0.00000 0.00000 -0.00003 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 -0.00084 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00003 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00004 + 47 18F+1 0.00000 0.00012 + 48 18F-1 0.00000 0.00000 0.00012 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00007 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00004 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00001 + 54 19F+1 0.00000 0.00000 0.00000 0.00004 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00002 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00001 + 62 20F-1 0.00000 0.00001 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08387 + 2 2S -0.14856 0.24772 + 3 3S 0.18817 -0.33430 0.50663 + 4 4S 0.00923 -0.02242 0.09187 0.07051 + 5 5S 0.05672 -0.10891 0.29607 0.17560 0.44905 + 6 6S 0.02174 -0.04305 0.12184 0.07476 0.19045 + 7 7S 0.00044 -0.00070 0.00146 0.00064 0.00170 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00050 -0.00095 0.00239 0.00132 0.00340 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00029 0.00051 -0.00071 -0.00007 -0.00029 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00043 -0.00076 0.00116 0.00022 0.00069 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00013 -0.00026 0.00082 0.00054 0.00137 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00001 -0.00002 -0.00001 -0.00003 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.08082 + 7 7S 0.00072 0.00001 + 8 8PX 0.00000 0.00000 0.95364 + 9 8PY 0.00000 0.00000 0.00000 0.95364 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.01346 + 11 9PX 0.00000 0.00000 0.11703 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.11703 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.11264 + 14 10PX 0.00000 0.00000 0.01468 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.01468 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.07002 + 17 11PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00021 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.12460 + 20 12PX 0.00000 0.00000 0.00033 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00033 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.06442 + 23 13PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00006 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00288 + 26 14D 0 0.00144 0.00001 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00012 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00029 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00058 0.00001 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00185 + 47 18F+1 0.00000 0.00000 0.00031 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00031 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00021 + 54 19F+1 0.00000 0.00000 -0.00045 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 -0.00045 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00056 + 61 20F+1 0.00000 0.00000 -0.00012 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.01436 + 12 9PY 0.00000 0.01436 + 13 9PZ 0.00000 0.00000 0.01386 + 14 10PX 0.00180 0.00000 0.00000 0.00023 + 15 10PY 0.00000 0.00180 0.00000 0.00000 0.00023 + 16 10PZ 0.00000 0.00000 0.00475 0.00000 0.00000 + 17 11PX -0.00003 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00436 0.00000 0.00000 + 20 12PX 0.00004 0.00000 0.00000 0.00001 0.00000 + 21 12PY 0.00000 0.00004 0.00000 0.00000 0.00001 + 22 12PZ 0.00000 0.00000 0.00234 0.00000 0.00000 + 23 13PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00009 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 47 18F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 -0.00009 0.00000 0.00000 + 54 19F+1 -0.00005 0.00000 0.00000 -0.00001 0.00000 + 55 19F-1 0.00000 -0.00005 0.00000 0.00000 -0.00001 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 61 20F+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.12231 + 17 11PX 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 + 19 11PZ 0.17919 0.00000 0.00000 0.26301 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.09349 0.00000 0.00000 0.13722 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00405 0.00000 0.00000 0.00594 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 -0.00212 0.00000 0.00000 -0.00312 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 -0.00110 0.00000 0.00000 -0.00160 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 -0.00101 0.00000 0.00000 -0.00148 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.00000 + 22 12PZ 0.00000 0.07159 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00310 0.00000 0.00000 0.00013 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 -0.00163 0.00000 0.00000 -0.00007 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 -0.00084 0.00000 0.00000 -0.00004 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 -0.00077 0.00000 0.00000 -0.00003 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00003 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00004 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00001 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16773 + 2 2S -0.06587 0.49545 + 3 3S -0.11396 0.61376 1.01325 + 4 4S 0.00217 -0.02396 -0.13841 0.14102 + 5 5S 0.00757 -0.07203 -0.30239 0.31418 0.89809 + 6 6S 0.00150 -0.01536 -0.07093 0.09297 0.32917 + 7 7S 0.00001 -0.00012 -0.00042 0.00044 0.00187 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.16163 + 7 7S 0.00119 0.00001 + 8 8PX 0.00000 0.00000 1.97080 + 9 8PY 0.00000 0.00000 0.00000 1.97080 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 2.02692 + 11 9PX 0.00000 0.00000 0.02033 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.02033 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.01966 + 14 10PX 0.00000 0.00000 -0.01831 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 -0.01831 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.04056 + 17 11PX 0.00000 0.00000 -0.01490 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.01490 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.02707 + 20 12PX 0.00000 0.00000 -0.00188 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 -0.00188 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00444 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.02874 + 12 9PY 0.00000 0.02874 + 13 9PZ 0.00000 0.00000 0.02771 + 14 10PX 0.00421 0.00000 0.00000 0.13546 + 15 10PY 0.00000 0.00421 0.00000 0.00000 0.13546 + 16 10PZ 0.00000 0.00000 0.00759 0.00000 0.00000 + 17 11PX 0.00103 0.00000 0.00000 0.15254 0.00000 + 18 11PY 0.00000 0.00103 0.00000 0.00000 0.15254 + 19 11PZ 0.00000 0.00000 0.00371 0.00000 0.00000 + 20 12PX 0.00017 0.00000 0.00000 0.02911 0.00000 + 21 12PY 0.00000 0.00017 0.00000 0.00000 0.02911 + 22 12PZ 0.00000 0.00000 0.00074 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 25 13PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.24462 + 17 11PX 0.00000 0.29423 + 18 11PY 0.00000 0.00000 0.29423 + 19 11PZ 0.27429 0.00000 0.00000 0.52603 + 20 12PX 0.00000 0.08867 0.00000 0.00000 0.04802 + 21 12PY 0.00000 0.00000 0.08867 0.00000 0.00000 + 22 12PZ 0.06758 0.00000 0.00000 0.20470 0.00000 + 23 13PX 0.00000 0.00012 0.00000 0.00000 0.00011 + 24 13PY 0.00000 0.00000 0.00012 0.00000 0.00000 + 25 13PZ 0.00098 0.00000 0.00000 0.00390 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.04802 + 22 12PZ 0.00000 0.14318 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00011 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00447 0.00000 0.00000 0.00027 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00005 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00001 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00001 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00007 + 47 18F+1 0.00000 0.00012 + 48 18F-1 0.00000 0.00000 0.00012 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00004 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00003 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00002 + 54 19F+1 0.00000 0.00000 0.00000 0.00004 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00001 + 62 20F-1 0.00000 0.00001 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 1.99916 0.99958 0.99958 0.00000 + 2 2S 0.93186 0.46593 0.46593 0.00000 + 3 3S 1.00089 0.50045 0.50045 0.00000 + 4 4S 0.38840 0.19420 0.19420 0.00000 + 5 5S 1.17645 0.58823 0.58823 0.00000 + 6 6S 0.50017 0.25008 0.25008 0.00000 + 7 7S 0.00298 0.00149 0.00149 0.00000 + 8 8PX 1.95603 0.98794 0.96809 0.01984 + 9 8PY 1.95603 0.98794 0.96809 0.01984 + 10 8PZ 1.97446 0.98723 0.98723 0.00000 + 11 9PX 0.05448 0.02847 0.02601 0.00246 + 12 9PY 0.05448 0.02847 0.02601 0.00246 + 13 9PZ 0.05943 0.02972 0.02972 0.00000 + 14 10PX 0.30303 0.29712 0.00592 0.29120 + 15 10PY 0.30303 0.29712 0.00592 0.29120 + 16 10PZ 0.55452 0.27726 0.27726 0.00000 + 17 11PX 0.52169 0.52172 -0.00004 0.52176 + 18 11PY 0.52169 0.52172 -0.00004 0.52176 + 19 11PZ 0.98556 0.49278 0.49278 0.00000 + 20 12PX 0.16420 0.16418 0.00002 0.16416 + 21 12PY 0.16420 0.16418 0.00002 0.16416 + 22 12PZ 0.41624 0.20812 0.20812 0.00000 + 23 13PX 0.00026 0.00026 0.00000 0.00026 + 24 13PY 0.00026 0.00026 0.00000 0.00026 + 25 13PZ 0.00957 0.00479 0.00479 0.00000 + 26 14D 0 0.00006 0.00003 0.00003 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00001 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00002 0.00001 0.00001 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00012 0.00006 0.00006 0.00000 + 47 18F+1 0.00019 0.00019 0.00000 0.00019 + 48 18F-1 0.00019 0.00019 0.00000 0.00019 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00005 0.00002 0.00002 0.00000 + 54 19F+1 0.00008 0.00008 0.00000 0.00008 + 55 19F-1 0.00008 0.00008 0.00000 0.00008 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00004 0.00002 0.00002 0.00000 + 61 20F+1 0.00005 0.00005 0.00000 0.00005 + 62 20F-1 0.00005 0.00005 0.00000 0.00005 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 S 16.000000 + Atomic-Atomic Spin Densities. + 1 + 1 S 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 2.000000 + Electronic spatial extent (au): = 29.2117 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1474 YY= -12.1474 ZZ= -14.9960 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9495 YY= 0.9495 ZZ= -1.8991 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.2082 YYYY= -15.2082 ZZZZ= -22.9683 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0694 XXZZ= -6.3682 YYZZ= -6.3682 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-9.468850394217D+02 KE= 3.975043935134D+02 + Symmetry AG KE= 2.847429441609D+02 + Symmetry B1G KE= 9.935012906720D-55 + Symmetry B2G KE= 3.678046724303D-37 + Symmetry B3G KE= 3.678046724303D-37 + Symmetry AU KE= 5.313105273833D-36 + Symmetry B1U KE= 3.874557219575D+01 + Symmetry B2U KE= 3.700793857838D+01 + Symmetry B3U KE= 3.700793857838D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -92.013046 121.181921 + 2 (A1G)--O -9.013389 18.722110 + 3 (T1U)--O -6.705189 17.629864 + 4 (T1U)--O -6.705189 17.576246 + 5 (T1U)--O -6.685415 17.576246 + 6 (A1G)--O -0.985172 2.467442 + 7 O -0.480891 1.742922 + 8 O -0.480891 1.855446 + 9 O -0.423382 1.855446 + 10 V 0.078815 0.141083 + 11 V 0.078815 0.141083 + 12 V 0.080538 0.261470 + 13 V 0.084922 0.160143 + 14 V 0.195218 0.271331 + 15 V 0.195218 0.271331 + 16 V 0.206309 0.269767 + 17 V 0.206309 0.269767 + 18 V 0.209326 0.269838 + 19 V 0.392240 0.940906 + 20 V 0.392240 0.940906 + 21 V 0.414598 1.009698 + 22 V 0.503134 1.355140 + 23 V 0.503134 1.019016 + 24 V 0.507343 1.019016 + 25 V 0.531841 0.582932 + 26 V 0.531841 0.582932 + 27 V 0.539793 1.018206 + 28 V 0.539929 1.018206 + 29 (A2U)--V 0.539929 0.582572 + 30 V 0.550007 0.582572 + 31 V 0.550007 1.024008 + 32 V 0.556166 0.582223 + 33 V 0.556166 0.582223 + 34 V 0.558237 0.582734 + 35 V 1.382388 2.416248 + 36 V 1.382388 2.416248 + 37 V 1.414725 2.408340 + 38 V 1.414725 2.408340 + 39 V 1.424975 2.399974 + 40 V 1.437605 1.538057 + 41 V 1.437605 1.538057 + 42 V 1.452219 1.537879 + 43 V 1.452219 1.537879 + 44 V 1.462855 1.541134 + 45 V 1.462855 1.541134 + 46 V 1.469520 1.551596 + 47 V 1.469520 1.551596 + 48 V 1.471865 1.559660 + 49 V 1.473080 1.772749 + 50 V 1.473080 1.772749 + 51 V 1.497708 1.772366 + 52 (A2U)--V 1.497708 1.772366 + 53 V 1.499010 2.558562 + 54 V 1.499010 2.558562 + 55 V 1.512909 2.011324 + 56 V 1.518965 3.250138 + 57 V 1.518965 3.250138 + 58 V 1.551401 3.808222 + 59 V 2.113701 6.836394 + 60 V 3.485841 5.768375 + 61 V 3.485841 5.768375 + 62 V 3.517472 5.767785 + 63 V 3.517472 5.767785 + 64 V 3.528255 5.767733 + 65 V 3.622021 4.826307 + 66 V 3.622021 4.826307 + 67 V 3.652091 4.827049 + 68 (A2U)--V 3.652091 4.827049 + 69 V 3.669912 4.827800 + 70 V 3.669912 4.827800 + 71 V 3.675782 4.828019 + 72 V 3.779150 4.399393 + 73 V 3.779150 4.399393 + 74 V 3.804119 4.399571 + 75 V 3.804119 4.399571 + 76 V 3.822017 4.399923 + 77 V 3.822017 4.399923 + 78 V 3.832799 4.400332 + 79 V 3.832799 4.400332 + 80 V 3.836404 4.400521 + 81 (T1U)--V 5.583000 11.123857 + 82 (T1U)--V 5.583000 11.123857 + 83 (T1U)--V 5.625795 11.083337 + 84 (A1G)--V 17.140593 29.303861 + Total kinetic energy from orbitals= 4.012152861761D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.990724 1.990724 -3.981447 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9814 -163.236 -58.247 -54.450 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.9907 81.618 29.123 27.225 1.0000 0.0000 0.0000 + Bcc 1.9907 81.618 29.123 27.225 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 18:15:55 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\S1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpri + nt\\G2\\0,3\S\\Version=ES64L-G09RevD.01\HF=-397.5067011\MP2=-397.70073 + 01\MP3=-397.7184706\PUHF=-397.5067011\PMP2-0=-397.7007301\MP4SDQ=-397. + 719154\CCSD=-397.7187112\CCSD(T)=-397.7257926\RMSD=1.281e-09\PG=OH [O( + S1)]\\@ + + + CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY + COMPREHEND THE SITUATION. + Job cpu time: 0 days 0 hours 12 minutes 49.1 seconds. + File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 18:15:55 2019. diff --git a/G09/Small_core/Atoms/avqz/Si.g09_zmat b/G09/Small_core/Atoms/avqz/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Small_core/Atoms/avqz/Si.inp b/G09/Small_core/Atoms/avqz/Si.inp new file mode 100644 index 0000000..1bb7fc7 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Si.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Small_core/Atoms/avqz/Si.out b/G09/Small_core/Atoms/avqz/Si.out new file mode 100644 index 0000000..ec5b224 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/Si.out @@ -0,0 +1,4720 @@ + Entering Gaussian System, Link 0=g09 + Input=Si.inp + Output=Si.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-35438.inp" -scrdir="/mnt/beegfs/tmpdir/43351/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35439. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 18:15:55 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 28 + AtmWgt= 27.9769284 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 14.0000000 + Leave Link 101 at Fri Apr 5 18:15:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Si(3) + Framework group OH[O(Si)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 18:15:55 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 15 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.5130000000D+06 0.2607781083D-04 + 0.7682000000D+05 0.2028157922D-03 + 0.1747000000D+05 0.1066649530D-02 + 0.4935000000D+04 0.4503842253D-02 + 0.1602000000D+04 0.1622782614D-01 + 0.5741000000D+03 0.5086354442D-01 + 0.2215000000D+03 0.1350620363D+00 + 0.9054000000D+02 0.2810096407D+00 + 0.3874000000D+02 0.3846002751D+00 + 0.1695000000D+02 0.2447731501D+00 + 0.6452000000D+01 0.3581541130D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1602000000D+04 -0.9818514227D-04 + 0.5741000000D+03 -0.8033937896D-03 + 0.2215000000D+03 -0.6276246020D-02 + 0.9054000000D+02 -0.3168321153D-01 + 0.3874000000D+02 -0.1184442739D+00 + 0.1695000000D+02 -0.1631947300D+00 + 0.6452000000D+01 0.3276933289D+00 + 0.2874000000D+01 0.8386096255D+00 + Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5741000000D+03 -0.4194107713D-04 + 0.9054000000D+02 -0.4594478384D-03 + 0.3874000000D+02 0.1309605478D-02 + 0.1695000000D+02 0.2647771767D-02 + 0.6452000000D+01 -0.1120602294D-01 + 0.2874000000D+01 -0.2477791054D+00 + 0.1250000000D+01 -0.7681163209D+00 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3599000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1699000000D+00 0.1000000000D+01 + Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.7066000000D-01 0.1000000000D+01 + Atom Si1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.2750000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1122000000D+04 0.4310266760D-03 + 0.2660000000D+03 0.3578968253D-02 + 0.8592000000D+02 0.1938729574D-01 + 0.3233000000D+02 0.7083458531D-01 + 0.1337000000D+02 0.2021530634D+00 + 0.5800000000D+01 0.3509189081D+00 + 0.2559000000D+01 0.5103514540D+00 + Atom Si1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1122000000D+04 -0.7629940014D-04 + 0.8592000000D+02 -0.5735085171D-02 + 0.3233000000D+02 -0.1882148056D-01 + 0.1337000000D+02 -0.1709703682D+00 + 0.5800000000D+01 -0.2560529823D+00 + 0.2559000000D+01 -0.1095575212D+01 + 0.1124000000D+01 0.1337170357D+01 + Atom Si1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 + 0.3988000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 + 0.1533000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.5728000000D-01 0.1000000000D+01 + Atom Si1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 + 0.2000000000D-01 0.1000000000D+01 + Atom Si1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1200000000D+00 0.1000000000D+01 + Atom Si1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 + 0.3020000000D+00 0.1000000000D+01 + Atom Si1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 + 0.7600000000D+00 0.1000000000D+01 + Atom Si1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 + 0.4350000000D-01 0.1000000000D+01 + Atom Si1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 + 0.2120000000D+00 0.1000000000D+01 + Atom Si1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.5410000000D+00 0.1000000000D+01 + Atom Si1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000 + 0.8460000000D-01 0.1000000000D+01 + Atom Si1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000 + 0.4610000000D+00 0.1000000000D+01 + Atom Si1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 + 0.2120000000D+00 0.1000000000D+01 + There are 31 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 15 symmetry adapted cartesian basis functions of B2U symmetry. + There are 15 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 12 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 84 basis functions, 168 primitive gaussians, 109 cartesian basis functions + 8 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 18:15:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 84 RedAO= T EigKep= 1.66D-02 NBF= 21 8 8 8 3 12 12 12 + NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12 + Leave Link 302 at Fri Apr 5 18:15:56 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 18:15:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.00D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -288.454775279398 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) + (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) + (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) + (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) + (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) + (EG) (A1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) + (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G) (T1G) + (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) + (T1U) (T1U) (A1G) + Leave Link 401 at Fri Apr 5 18:15:56 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11003694. + IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654 + LenX= 31853654 LenY= 31841332 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -288.836645564900 + DIIS: error= 7.73D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -288.836645564900 IErMin= 1 ErrMin= 7.73D-02 + ErrMax= 7.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01 + IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.079 Goal= None Shift= 0.000 + GapD= 0.079 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.47D-03 MaxDP=5.61D-02 OVMax= 7.00D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.840775148258 Delta-E= -0.004129583358 Rises=F Damp=T + DIIS: error= 5.74D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -288.840775148258 IErMin= 2 ErrMin= 5.74D-02 + ErrMax= 5.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-02 BMatP= 1.01D-01 + IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01 + Coeff-Com: -0.261D+01 0.361D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.111D+01 0.211D+01 + Gap= 0.061 Goal= None Shift= 0.000 + RMSDP=2.49D-03 MaxDP=9.17D-02 DE=-4.13D-03 OVMax= 1.85D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.841310066628 Delta-E= -0.000534918369 Rises=F Damp=F + DIIS: error= 1.44D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -288.841310066628 IErMin= 3 ErrMin= 1.44D-02 + ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 5.52D-02 + IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 + Coeff-Com: -0.125D+01 0.169D+01 0.560D+00 + Coeff-En: 0.000D+00 0.480D+00 0.520D+00 + Coeff: -0.107D+01 0.151D+01 0.554D+00 + Gap= 0.065 Goal= None Shift= 0.000 + RMSDP=1.77D-03 MaxDP=6.76D-02 DE=-5.35D-04 OVMax= 1.04D-01 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852237639801 Delta-E= -0.010927573173 Rises=F Damp=F + DIIS: error= 5.74D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -288.852237639801 IErMin= 4 ErrMin= 5.74D-03 + ErrMax= 5.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-04 BMatP= 3.29D-03 + IDIUse=3 WtCom= 9.43D-01 WtEn= 5.74D-02 + Coeff-Com: -0.670D+00 0.904D+00 0.280D-01 0.738D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.632D+00 0.852D+00 0.264D-01 0.753D+00 + Gap= 0.065 Goal= None Shift= 0.000 + RMSDP=3.62D-04 MaxDP=2.02D-02 DE=-1.09D-02 OVMax= 2.27D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.853385923965 Delta-E= -0.001148284164 Rises=F Damp=F + DIIS: error= 3.58D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -288.853385923965 IErMin= 5 ErrMin= 3.58D-03 + ErrMax= 3.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 4.95D-04 + IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 + Coeff-Com: -0.183D+00 0.244D+00-0.445D-01-0.731D+00 0.171D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D+00 0.236D+00-0.429D-01-0.705D+00 0.169D+01 + Gap= 0.065 Goal= None Shift= 0.000 + RMSDP=4.42D-04 MaxDP=1.60D-02 DE=-1.15D-03 OVMax= 3.04D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854083401919 Delta-E= -0.000697477954 Rises=F Damp=F + DIIS: error= 8.41D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -288.854083401919 IErMin= 6 ErrMin= 8.41D-04 + ErrMax= 8.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.84D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 + Coeff-Com: -0.312D-01 0.424D-01 0.387D-01-0.130D+00-0.170D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.309D-01 0.420D-01 0.384D-01-0.129D+00-0.169D+00 0.125D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=1.10D-04 MaxDP=5.76D-03 DE=-6.97D-04 OVMax= 6.19D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854118412615 Delta-E= -0.000035010696 Rises=F Damp=F + DIIS: error= 2.04D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -288.854118412615 IErMin= 7 ErrMin= 2.04D-04 + ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 1.02D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 + Coeff-Com: 0.813D-02-0.106D-01-0.330D-02 0.239D-01-0.119D+00 0.932D-01 + Coeff-Com: 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.811D-02-0.106D-01-0.329D-02 0.239D-01-0.119D+00 0.930D-01 + Coeff: 0.101D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=4.53D-05 MaxDP=1.81D-03 DE=-3.50D-05 OVMax= 3.00D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854120914878 Delta-E= -0.000002502264 Rises=F Damp=F + DIIS: error= 5.29D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -288.854120914878 IErMin= 8 ErrMin= 5.29D-05 + ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 6.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.678D-03-0.933D-03-0.195D-03 0.321D-02 0.102D-01-0.324D-01 + Coeff-Com: 0.953D-01 0.924D+00 + Coeff: 0.678D-03-0.933D-03-0.195D-03 0.321D-02 0.102D-01-0.324D-01 + Coeff: 0.953D-01 0.924D+00 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=8.89D-06 MaxDP=3.55D-04 DE=-2.50D-06 OVMax= 5.91D-04 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854121094682 Delta-E= -0.000000179803 Rises=F Damp=F + DIIS: error= 2.89D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -288.854121094682 IErMin= 9 ErrMin= 2.89D-06 + ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 4.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.326D-04 0.422D-04 0.192D-03-0.163D-03-0.320D-03 0.532D-02 + Coeff-Com: -0.270D-01-0.704D-01 0.109D+01 + Coeff: -0.326D-04 0.422D-04 0.192D-03-0.163D-03-0.320D-03 0.532D-02 + Coeff: -0.270D-01-0.704D-01 0.109D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=4.90D-07 MaxDP=2.31D-05 DE=-1.80D-07 OVMax= 3.36D-05 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854121095090 Delta-E= -0.000000000408 Rises=F Damp=F + DIIS: error= 4.40D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -288.854121095090 IErMin=10 ErrMin= 4.40D-07 + ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.204D-05-0.302D-05-0.954D-05 0.766D-04 0.972D-04-0.630D-03 + Coeff-Com: 0.147D-02 0.271D-01-0.180D+00 0.115D+01 + Coeff: 0.204D-05-0.302D-05-0.954D-05 0.766D-04 0.972D-04-0.630D-03 + Coeff: 0.147D-02 0.271D-01-0.180D+00 0.115D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=9.97D-08 MaxDP=4.00D-06 DE=-4.08D-10 OVMax= 5.75D-06 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854121095105 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 7.72D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -288.854121095105 IErMin=11 ErrMin= 7.72D-09 + ErrMax= 7.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-15 BMatP= 3.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-06 0.114D-06-0.105D-05-0.202D-05 0.262D-04-0.834D-04 + Coeff-Com: 0.260D-03 0.607D-05-0.126D-02-0.113D+00 0.111D+01 + Coeff: -0.102D-06 0.114D-06-0.105D-05-0.202D-05 0.262D-04-0.834D-04 + Coeff: 0.260D-03 0.607D-05-0.126D-02-0.113D+00 0.111D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=1.81D-09 MaxDP=1.07D-07 DE=-1.51D-11 OVMax= 5.02D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -288.854121095 A.U. after 11 cycles + NFock= 11 Conv=0.18D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.888515560190D+02 PE=-6.894101923459D+02 EE= 1.117045152317D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 18:15:59 2019, MaxMem= 33554432 cpu: 2.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.00D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.01D-05 + Largest core mixing into a valence orbital is 3.29D-06 + Largest valence mixing into a core orbital is 1.04D-05 + Largest core mixing into a valence orbital is 3.60D-06 + Range of M.O.s used for correlation: 2 84 + NBasis= 84 NAE= 8 NBE= 6 NFC= 1 NFV= 0 + NROrb= 83 NOA= 7 NOB= 5 NVA= 76 NVB= 78 + Singles contribution to E2= -0.2499103659D-02 + Leave Link 801 at Fri Apr 5 18:16:01 2019, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33100850 + LASXX= 238289 LTotXX= 238289 LenRXX= 238289 + LTotAB= 251186 MaxLAS= 3483095 LenRXY= 3483095 + NonZer= 3728858 LenScr= 5963776 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 9685160 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33100850 + LASXX= 173407 LTotXX= 173407 LenRXX= 2487925 + LTotAB= 152497 MaxLAS= 2487925 LenRXY= 152497 + NonZer= 2663470 LenScr= 4587520 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7227942 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7494844498D-02 E2= -0.1677588641D-01 + alpha-beta T2 = 0.3466139555D-01 E2= -0.8172757504D-01 + beta-beta T2 = 0.5675031290D-03 E2= -0.6020120403D-02 + ANorm= 0.1022391735D+01 + E2 = -0.1070226855D+00 EUMP2 = -0.28896114378062D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.28885412110D+03 E(PMP2)= -0.28896114378D+03 + Leave Link 804 at Fri Apr 5 18:16:10 2019, MaxMem= 33554432 cpu: 9.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10901256. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.15963323D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.2040425D-02 conv= 1.00D-05. + RLE energy= -0.1044573195 + E3= -0.13390899D-01 EROMP3= -0.28897453468D+03 + E4(SDQ)= -0.23151603D-02 ROMP4(SDQ)= -0.28897684984D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10439216 E(Corr)= -288.95851325 + NORM(A)= 0.10205774D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.4017334D-01 conv= 1.00D-05. + RLE energy= -0.1066200207 + DE(Corr)= -0.11733009 E(CORR)= -288.97145118 Delta=-1.29D-02 + NORM(A)= 0.10220757D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.2348891D-01 conv= 1.00D-05. + RLE energy= -0.1192478647 + DE(Corr)= -0.11795460 E(CORR)= -288.97207570 Delta=-6.25D-04 + NORM(A)= 0.10329688D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.0102671D-02 conv= 1.00D-05. + RLE energy= -0.1219448668 + DE(Corr)= -0.12163109 E(CORR)= -288.97575218 Delta=-3.68D-03 + NORM(A)= 0.10363982D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.5966437D-03 conv= 1.00D-05. + RLE energy= -0.1236697512 + DE(Corr)= -0.12260140 E(CORR)= -288.97672249 Delta=-9.70D-04 + NORM(A)= 0.10384588D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.9480050D-03 conv= 1.00D-05. + RLE energy= -0.1228783810 + DE(Corr)= -0.12312060 E(CORR)= -288.97724170 Delta=-5.19D-04 + NORM(A)= 0.10375430D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.7201482D-04 conv= 1.00D-05. + RLE energy= -0.1229019602 + DE(Corr)= -0.12289200 E(CORR)= -288.97701309 Delta= 2.29D-04 + NORM(A)= 0.10375735D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.5700563D-05 conv= 1.00D-05. + RLE energy= -0.1228977319 + DE(Corr)= -0.12289877 E(CORR)= -288.97701987 Delta=-6.78D-06 + NORM(A)= 0.10375696D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.9275439D-05 conv= 1.00D-05. + RLE energy= -0.1228978678 + DE(Corr)= -0.12289790 E(CORR)= -288.97701900 Delta= 8.71D-07 + NORM(A)= 0.10375693D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.0342440D-06 conv= 1.00D-05. + RLE energy= -0.1228978128 + DE(Corr)= -0.12289783 E(CORR)= -288.97701892 Delta= 7.23D-08 + NORM(A)= 0.10375692D+01 + CI/CC converged in 10 iterations to DelEn= 7.23D-08 Conv= 1.00D-07 ErrA1= 5.03D-06 Conv= 1.00D-05 + Largest amplitude= 7.01D-02 + Time for triples= 767.59 seconds. + T4(CCSD)= -0.40213602D-02 + T5(CCSD)= 0.17567906D-04 + CCSD(T)= -0.28898102272D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 18:38:19 2019, MaxMem= 33554432 cpu: 779.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + Virtual (?A) (?B) (?A) (?A) (?A) (?B) (?C) (?C) (?B) (?C) + (?A) (?A) (?A) (?B) (?A) (?A) (?A) (A2U) (?A) + (?A) (?A) (?C) (?C) (?B) (?B) (?C) (?B) (?C) (?C) + (?C) (?B) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) + (?B) (?C) (?C) (?C) (?B) (?C) (?C) (?C) (?B) (?A) + (?A) (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?A) (?A) + (?A) (?A) (A2U) (?A) (?A) (?B) (?C) (?C) (?C) + (?B) (?C) (?C) (?B) (?C) (T1U) (T1U) (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -68.81707 -6.16206 -4.26859 -4.26859 -4.25984 + Alpha occ. eigenvalues -- -0.61841 -0.29724 -0.29724 + Alpha virt. eigenvalues -- -0.01660 0.05147 0.05420 0.05420 0.06081 + Alpha virt. eigenvalues -- 0.12246 0.12246 0.12253 0.12253 0.12255 + Alpha virt. eigenvalues -- 0.27411 0.27411 0.28839 0.31290 0.33267 + Alpha virt. eigenvalues -- 0.33335 0.33335 0.33471 0.33471 0.33615 + Alpha virt. eigenvalues -- 0.33615 0.34143 0.34143 0.34470 0.34470 + Alpha virt. eigenvalues -- 0.34840 0.91327 0.91411 0.91411 0.91712 + Alpha virt. eigenvalues -- 0.91712 0.94449 0.94617 0.94617 0.95113 + Alpha virt. eigenvalues -- 0.95113 0.95889 0.95889 1.01931 1.02060 + Alpha virt. eigenvalues -- 1.02060 1.02449 1.02449 1.03105 1.03105 + Alpha virt. eigenvalues -- 1.04041 1.04041 1.05738 1.05738 1.06085 + Alpha virt. eigenvalues -- 1.25158 2.27360 2.27897 2.27897 2.29564 + Alpha virt. eigenvalues -- 2.29564 2.37246 2.37501 2.37501 2.38272 + Alpha virt. eigenvalues -- 2.38272 2.39567 2.39567 2.64871 2.65062 + Alpha virt. eigenvalues -- 2.65062 2.65636 2.65636 2.66597 2.66597 + Alpha virt. eigenvalues -- 2.67953 2.67953 5.14891 5.16731 5.16731 + Alpha virt. eigenvalues -- 9.01561 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -68.81707 -6.16206 -4.26859 -4.26859 -4.25984 + 1 1 Si 1S 1.00047 -0.26692 0.00000 0.00000 0.00000 + 2 2S -0.00474 0.52585 0.00000 0.00000 0.00000 + 3 3S -0.00246 -0.51810 0.00000 0.00000 0.00000 + 4 4S -0.00076 0.02983 0.00000 0.00000 0.00000 + 5 5S 0.00057 -0.01010 0.00000 0.00000 0.00000 + 6 6S -0.00024 0.00343 0.00000 0.00000 0.00000 + 7 7S 0.00006 -0.00081 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 1.06657 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 1.06623 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.06623 + 11 9PX 0.00000 0.00000 0.15178 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.14974 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.14974 + 14 10PX 0.00000 0.00000 0.02206 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.02035 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.02035 + 17 11PX 0.00000 0.00000 -0.00274 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00172 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00172 + 20 12PX 0.00000 0.00000 0.00128 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00090 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00090 + 23 13PX 0.00000 0.00000 -0.00037 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00023 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 + 26 14D 0 0.00000 -0.00018 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00032 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00049 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 -0.00085 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 -0.00068 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00001 0.00118 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 -0.00012 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00024 + 47 18F+1 0.00000 0.00000 0.00030 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00010 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00031 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 -0.00038 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 -0.00038 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00036 + 54 19F+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 -0.00015 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00046 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00057 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00056 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00008 + 61 20F+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00011 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00013 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00013 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O V V + Eigenvalues -- -0.61841 -0.29724 -0.29724 -0.01660 0.05147 + 1 1 Si 1S 0.06835 0.00000 0.00000 0.00000 -0.01971 + 2 2S -0.14802 0.00000 0.00000 0.00000 0.02600 + 3 3S 0.37258 0.00000 0.00000 0.00000 -0.13575 + 4 4S 0.26206 0.00000 0.00000 0.00000 -0.30116 + 5 5S 0.63809 0.00000 0.00000 0.00000 0.46303 + 6 6S 0.28660 0.00000 0.00000 0.00000 -1.68345 + 7 7S 0.00252 0.00000 0.00000 0.00000 1.96778 + 8 8PX 0.00000 0.00000 0.00000 -0.15857 0.00000 + 9 8PY 0.00000 -0.22589 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 -0.22589 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 -0.01214 0.00000 + 12 9PY 0.00000 -0.01668 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 -0.01668 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.17715 0.00000 + 15 10PY 0.00000 0.29105 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.29105 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.36799 0.00000 + 18 11PY 0.00000 0.55331 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.55331 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.32036 0.00000 + 21 12PY 0.00000 0.29184 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.29184 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.38101 0.00000 + 24 13PY 0.00000 0.00640 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00640 0.00000 0.00000 + 26 14D 0 0.00355 0.00000 0.00000 0.00000 0.00693 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 -0.00615 0.00000 0.00000 0.00000 -0.01200 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00061 0.00000 0.00000 0.00000 -0.00080 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00105 0.00000 0.00000 0.00000 0.00138 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00021 0.00000 0.00000 0.00000 0.00050 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 -0.00036 0.00000 0.00000 0.00000 -0.00086 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00103 0.00000 0.00000 0.00000 -0.03240 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.00179 0.00000 0.00000 0.00000 0.05612 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 -0.00214 0.00000 + 48 18F-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00005 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00276 0.00000 + 52 18F-3 0.00000 0.00006 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 -0.00102 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00131 0.00000 + 59 19F-3 0.00000 0.00002 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00008 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 -0.00655 0.00000 + 62 20F-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 -0.00011 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00845 0.00000 + 66 20F-3 0.00000 -0.00013 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.00004 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00006 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 -0.00008 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.00003 0.00000 0.00000 0.00000 0.00012 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00005 0.00000 0.00000 0.00000 -0.00018 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 -0.00006 0.00000 0.00000 0.00000 0.00024 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.05420 0.05420 0.06081 0.12246 0.12246 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00159 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00173 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.01162 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.03286 0.00000 + 5 5S 0.00000 0.00000 0.00000 -0.05619 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.12932 0.00000 + 7 7S 0.00000 0.00000 0.00000 -0.12321 0.00000 + 8 8PX 0.00000 0.00000 0.11900 0.00000 0.00000 + 9 8PY 0.05775 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.05775 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.02135 0.00000 0.00000 + 12 9PY 0.01494 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.01494 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 -0.18704 0.00000 0.00000 + 15 10PY -0.11830 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 -0.11830 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 -0.03695 0.00000 0.00000 + 18 11PY 0.07278 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.07278 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 -0.94331 0.00000 0.00000 + 21 12PY -0.71127 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 -0.71127 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 1.34701 0.00000 0.00000 + 24 13PY 1.37264 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 1.37264 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.10439 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.20639 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 -0.18081 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 -0.05884 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.11965 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.10192 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00267 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.00489 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 -0.00462 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 -0.55025 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 1.10024 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.95306 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00245 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00398 0.00000 0.00000 + 48 18F-1 0.00100 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 -0.00316 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 -0.00513 0.00000 0.00000 + 52 18F-3 -0.00387 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 -0.00009 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00025 0.00000 0.00000 + 55 19F-1 -0.00004 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00012 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 -0.00032 0.00000 0.00000 + 59 19F-3 0.00015 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 -0.00491 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 -0.00283 0.00000 0.00000 + 62 20F-1 -0.00201 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00634 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00366 0.00000 0.00000 + 66 20F-3 0.00777 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 -0.00046 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00083 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00069 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.00073 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 -0.00091 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00255 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.00468 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 -0.00380 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00413 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00503 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.12253 0.12253 0.12255 0.27411 0.27411 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.08495 + 10 8PZ 0.00000 0.00000 0.00000 0.08495 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 -0.04664 + 13 9PZ 0.00000 0.00000 0.00000 -0.04664 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.06528 + 16 10PZ 0.00000 0.00000 0.00000 0.06528 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 -1.47749 + 19 11PZ 0.00000 0.00000 0.00000 -1.47749 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 2.22079 + 22 12PZ 0.00000 0.00000 0.00000 2.22079 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 -0.88819 + 25 13PZ 0.00000 0.00000 0.00000 -0.88819 0.00000 + 26 14D 0 0.00000 -0.17137 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 -0.19789 0.00000 0.00000 + 29 14D+2 0.00000 -0.09894 0.00000 0.00000 0.00000 + 30 14D-2 -0.20639 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.10861 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.12541 0.00000 0.00000 + 34 15D+2 0.00000 0.06270 0.00000 0.00000 0.00000 + 35 15D-2 0.11965 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 -0.00295 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 -0.00340 0.00000 0.00000 + 39 16D+2 0.00000 -0.00170 0.00000 0.00000 0.00000 + 40 16D-2 -0.00489 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.94712 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 1.09364 0.00000 0.00000 + 44 17D+2 0.00000 0.54682 0.00000 0.00000 0.00000 + 45 17D-2 1.10024 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.01674 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00683 + 49 18F+2 0.00000 0.00000 0.00000 -0.02161 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.02647 + 53 19F 0 0.00000 0.00000 0.00000 -0.00204 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.00083 + 56 19F+2 0.00000 0.00000 0.00000 0.00263 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00322 + 60 20F 0 0.00000 0.00000 0.00000 -0.07003 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 -0.02859 + 63 20F+2 0.00000 0.00000 0.00000 0.09041 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.11073 + 67 21G 0 0.00000 0.00042 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00026 0.00000 0.00000 + 70 21G+2 0.00000 -0.00037 0.00000 0.00000 0.00000 + 71 21G-2 0.00039 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 -0.00070 0.00000 0.00000 + 74 21G+4 0.00000 -0.00050 0.00000 0.00000 0.00000 + 75 21G-4 -0.00104 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 -0.00250 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 -0.00158 0.00000 0.00000 + 79 22G+2 0.00000 0.00223 0.00000 0.00000 0.00000 + 80 22G-2 -0.00221 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00418 0.00000 0.00000 + 83 22G+4 0.00000 0.00296 0.00000 0.00000 0.00000 + 84 22G-4 0.00584 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.28839 0.31290 0.33267 0.33335 0.33335 + 1 1 Si 1S 0.00000 -0.03058 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.13147 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.10153 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.79968 0.00000 0.00000 0.00000 + 5 5S 0.00000 -3.82786 0.00000 0.00000 0.00000 + 6 6S 0.00000 4.59788 0.00000 0.00000 0.00000 + 7 7S 0.00000 -1.78547 0.00000 0.00000 0.00000 + 8 8PX 0.11855 0.00000 -0.01299 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 -0.00808 + 10 8PZ 0.00000 0.00000 0.00000 -0.00808 0.00000 + 11 9PX -0.04269 0.00000 0.00659 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00519 + 13 9PZ 0.00000 0.00000 0.00000 0.00519 0.00000 + 14 10PX 0.04327 0.00000 -0.01041 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 -0.00791 + 16 10PZ 0.00000 0.00000 0.00000 -0.00791 0.00000 + 17 11PX -1.58698 0.00000 0.20987 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.14950 + 19 11PZ 0.00000 0.00000 0.00000 0.14950 0.00000 + 20 12PX 2.12849 0.00000 -0.28833 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 -0.21884 + 22 12PZ 0.00000 0.00000 0.00000 -0.21884 0.00000 + 23 13PX -0.84356 0.00000 0.10651 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.08095 + 25 13PZ 0.00000 0.00000 0.00000 0.08095 0.00000 + 26 14D 0 0.00000 -0.07582 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.13133 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.01753 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 -0.03036 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 -0.00593 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.01027 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.04397 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 -0.07617 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.15035 0.00000 + 47 18F+1 0.02373 0.00000 0.14913 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.06138 + 49 18F+2 0.00000 0.00000 0.00000 -0.19410 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 -0.03063 0.00000 -0.19252 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.23772 + 53 19F 0 0.00000 0.00000 0.00000 -0.03966 0.00000 + 54 19F+1 -0.00284 0.00000 -0.03949 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.01619 + 56 19F+2 0.00000 0.00000 0.00000 0.05120 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00366 0.00000 0.05098 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.06270 + 60 20F 0 0.00000 0.00000 0.00000 -0.68969 0.00000 + 61 20F+1 -0.09388 0.00000 -0.68667 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 -0.28156 + 63 20F+2 0.00000 0.00000 0.00000 0.89038 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.12120 0.00000 0.88649 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 1.09049 + 67 21G 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00009 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 -0.00012 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00065 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 -0.00097 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00128 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (A2U)--V V V V V + Eigenvalues -- 0.33471 0.33471 0.33615 0.33615 0.34143 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 1.35087 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 -0.10928 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.14382 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.78881 + 46 18F 0 0.00000 0.00000 -0.19901 0.00000 0.00000 + 47 18F+1 0.00000 -0.19673 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 -0.24374 0.00000 + 49 18F+2 0.00000 0.00000 -0.15415 0.00000 0.00000 + 50 18F-2 -0.24885 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 -0.15239 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 -0.06293 0.00000 + 53 19F 0 0.00000 0.00000 0.05257 0.00000 0.00000 + 54 19F+1 0.00000 0.05172 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.06438 0.00000 + 56 19F+2 0.00000 0.00000 0.04072 0.00000 0.00000 + 57 19F-2 0.06542 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.04006 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.01662 0.00000 + 60 20F 0 0.00000 0.00000 0.89673 0.00000 0.00000 + 61 20F+1 0.00000 0.89566 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 1.09827 0.00000 + 63 20F+2 0.00000 0.00000 0.69461 0.00000 0.00000 + 64 20F-2 1.13293 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.69378 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.28357 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 -0.00002 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00006 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 -0.00578 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.01530 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.34143 0.34470 0.34470 0.34840 0.91327 + 1 1 Si 1S 0.00000 0.00283 0.00000 0.00000 -0.00062 + 2 2S 0.00000 -0.01409 0.00000 0.00000 0.00368 + 3 3S 0.00000 0.00722 0.00000 0.00000 -0.00216 + 4 4S 0.00000 -0.08508 0.00000 0.00000 0.00696 + 5 5S 0.00000 0.37778 0.00000 0.00000 -0.05683 + 6 6S 0.00000 -0.44675 0.00000 0.00000 0.06779 + 7 7S 0.00000 0.18058 0.00000 0.00000 -0.02211 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 -0.67288 1.16153 0.00000 0.70386 + 27 14D+1 1.35087 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 1.34122 0.00000 + 29 14D+2 0.00000 1.16546 0.67061 0.00000 -1.21912 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.05495 -0.08592 0.00000 -0.71735 + 32 15D+1 -0.10928 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 -0.09922 0.00000 + 34 15D+2 0.00000 -0.09517 -0.04961 0.00000 1.24248 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 -0.07131 0.12631 0.00000 -0.03524 + 37 16D+1 0.14382 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.14585 0.00000 + 39 16D+2 0.00000 0.12352 0.07292 0.00000 0.06103 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.39060 -0.69014 0.00000 -0.24623 + 42 17D+1 -0.78881 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 -0.79691 0.00000 + 44 17D+2 0.00000 -0.67655 -0.39845 0.00000 0.42648 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00002 -0.00007 0.00000 0.00819 + 68 21G+1 -0.00005 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 70 21G+2 0.00000 -0.00002 0.00007 0.00000 -0.01221 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00004 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00012 0.00000 + 74 21G+4 0.00000 0.00003 0.00009 0.00000 0.01616 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00673 -0.00634 0.00000 -0.01725 + 77 22G+1 -0.01226 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 -0.00401 0.00000 + 79 22G+2 0.00000 -0.01003 0.00567 0.00000 0.02572 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.01082 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.01062 0.00000 + 83 22G+4 0.00000 0.01327 0.00751 0.00000 -0.03402 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.91411 0.91411 0.91712 0.91712 0.94449 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.04434 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.01639 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 -0.15467 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.16542 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 -0.08796 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.02771 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 -1.23245 0.00000 + 27 14D+1 -1.41176 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 -1.42311 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 -0.71155 0.00000 + 30 14D-2 0.00000 -1.41176 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 1.24244 0.00000 + 32 15D+1 1.43483 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 1.43465 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.71732 0.00000 + 35 15D-2 0.00000 1.43483 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.06050 0.00000 + 37 16D+1 0.07036 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.06986 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.03493 0.00000 + 40 16D-2 0.00000 0.07036 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.42918 0.00000 + 42 17D+1 0.49328 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.49558 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.24779 0.00000 + 45 17D-2 0.00000 0.49328 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.83990 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 1.08430 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.07628 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.09848 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.42379 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.54711 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 -0.00831 0.00000 + 68 21G+1 -0.01514 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 -0.00525 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00743 0.00000 + 71 21G-2 0.00000 -0.00714 0.00000 0.00000 0.00000 + 72 21G+3 0.01335 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.01390 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00983 0.00000 + 75 21G-4 0.00000 0.01888 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.01865 0.00000 + 77 22G+1 0.03237 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.01179 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 -0.01668 0.00000 + 80 22G-2 0.00000 0.01526 0.00000 0.00000 0.00000 + 81 22G+3 -0.02855 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 -0.03120 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 -0.02206 0.00000 + 84 22G-4 0.00000 -0.04038 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V (A2U)--V V + Eigenvalues -- 0.94617 0.94617 0.95113 0.95113 0.95889 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.03341 0.00000 0.00000 0.00000 + 10 8PZ 0.03341 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.01284 0.00000 0.00000 0.00000 + 13 9PZ 0.01284 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 -0.12222 0.00000 0.00000 0.00000 + 16 10PZ -0.12222 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.14003 0.00000 0.00000 0.00000 + 19 11PZ 0.14003 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 -0.07098 0.00000 0.00000 0.00000 + 22 12PZ -0.07098 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.02286 0.00000 0.00000 0.00000 + 25 13PZ 0.02286 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 -0.84044 0.00000 0.00000 0.00000 1.08576 + 47 18F+1 0.00000 0.00000 1.08615 0.00000 0.00000 + 48 18F-1 0.00000 -0.34311 0.00000 0.00000 0.00000 + 49 18F+2 1.08501 0.00000 0.00000 0.00000 0.84103 + 50 18F-2 0.00000 0.00000 0.00000 1.37388 0.00000 + 51 18F+3 0.00000 0.00000 0.84133 0.00000 0.00000 + 52 18F-3 0.00000 1.32886 0.00000 0.00000 0.00000 + 53 19F 0 0.07609 0.00000 0.00000 0.00000 -0.09763 + 54 19F+1 0.00000 0.00000 -0.09780 0.00000 0.00000 + 55 19F-1 0.00000 0.03106 0.00000 0.00000 0.00000 + 56 19F+2 -0.09823 0.00000 0.00000 0.00000 -0.07562 + 57 19F-2 0.00000 0.00000 0.00000 -0.12370 0.00000 + 58 19F+3 0.00000 0.00000 -0.07575 0.00000 0.00000 + 59 19F-3 0.00000 -0.12031 0.00000 0.00000 0.00000 + 60 20F 0 0.42388 0.00000 0.00000 0.00000 -0.54553 + 61 20F+1 0.00000 0.00000 -0.54700 0.00000 0.00000 + 62 20F-1 0.00000 0.17305 0.00000 0.00000 0.00000 + 63 20F+2 -0.54722 0.00000 0.00000 0.00000 -0.42256 + 64 20F-2 0.00000 0.00000 0.00000 -0.69191 0.00000 + 65 20F+3 0.00000 0.00000 -0.42370 0.00000 0.00000 + 66 20F-3 0.00000 -0.67021 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 0.95889 1.01931 1.02060 1.02060 1.02449 + 1 1 Si 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00016 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.00030 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.00073 0.00000 0.00000 0.00000 + 5 5S 0.00000 -0.00075 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00169 0.00000 0.00000 0.00000 + 7 7S 0.00000 -0.00062 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.03661 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.06824 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.05170 + 29 14D+2 0.00000 -0.06341 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 -0.06824 0.00000 0.00000 + 31 15D 0 0.00000 -0.02758 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 -0.05172 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.03992 + 34 15D+2 0.00000 0.04777 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.05172 0.00000 0.00000 + 36 16D 0 0.00000 0.00242 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00433 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.00287 + 39 16D+2 0.00000 -0.00419 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 -0.00433 0.00000 0.00000 + 41 17D 0 0.00000 -0.01240 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 -0.02311 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.01752 + 44 17D+2 0.00000 0.02147 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.02311 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 1.32978 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.34335 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 -0.11957 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 -0.03087 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 -0.66813 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 -0.17251 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 -0.08916 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 -0.17848 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.08435 + 70 21G+2 0.00000 0.13291 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.08414 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.15740 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 -0.22318 + 74 21G+4 0.00000 -0.17583 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 -0.22260 0.00000 0.00000 + 76 22G 0 0.00000 0.42826 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.85668 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.40406 + 79 22G+2 0.00000 -0.63842 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 -0.40384 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 -0.75552 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 1.06903 + 83 22G+4 0.00000 0.84454 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 1.06847 0.00000 0.00000 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 1.02449 1.03105 1.03105 1.04041 1.04041 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 -0.04477 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 -0.02585 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.03458 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.01996 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 -0.00248 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 -0.00143 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.01517 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00876 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.13337 0.00000 0.00000 0.00000 -0.17782 + 68 21G+1 0.00000 0.00000 -0.15844 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 -0.22493 0.00000 + 70 21G+2 -0.11929 0.00000 0.00000 0.00000 -0.15905 + 71 21G-2 0.00000 -0.22407 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 -0.17965 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 -0.08502 0.00000 + 74 21G+4 -0.15781 0.00000 0.00000 0.00000 -0.03006 + 75 21G-4 0.00000 -0.08469 0.00000 0.00000 0.00000 + 76 22G 0 -0.63887 0.00000 0.00000 0.00000 0.84617 + 77 22G+1 0.00000 0.00000 0.75651 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 1.07033 0.00000 + 79 22G+2 0.57142 0.00000 0.00000 0.00000 0.75684 + 80 22G-2 0.00000 1.06987 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.85781 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.40455 0.00000 + 83 22G+4 0.75592 0.00000 0.00000 0.00000 0.14303 + 84 22G-4 0.00000 0.40437 0.00000 0.00000 0.00000 + 56 57 58 59 60 + V V V V V + Eigenvalues -- 1.05738 1.05738 1.06085 1.25158 2.27360 + 1 1 Si 1S 0.00000 0.00000 0.00000 -0.13045 0.00201 + 2 2S 0.00000 0.00000 0.00000 0.02431 -0.00001 + 3 3S 0.00000 0.00000 0.00000 -1.25057 0.02085 + 4 4S 0.00000 0.00000 0.00000 -5.24841 0.08890 + 5 5S 0.00000 0.00000 0.00000 6.75379 -0.11353 + 6 6S 0.00000 0.00000 0.00000 -3.63494 0.06023 + 7 7S 0.00000 0.00000 0.00000 0.98069 -0.01577 + 8 8PX 0.59779 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.58441 0.00000 0.00000 + 10 8PZ 0.00000 0.58441 0.00000 0.00000 0.00000 + 11 9PX 0.23856 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.23387 0.00000 0.00000 + 13 9PZ 0.00000 0.23387 0.00000 0.00000 0.00000 + 14 10PX -2.16879 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 -2.15759 0.00000 0.00000 + 16 10PZ 0.00000 -2.15759 0.00000 0.00000 0.00000 + 17 11PX 2.53615 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 2.57189 0.00000 0.00000 + 19 11PZ 0.00000 2.57189 0.00000 0.00000 0.00000 + 20 12PX -1.36861 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 -1.38242 0.00000 0.00000 + 22 12PZ 0.00000 -1.38242 0.00000 0.00000 0.00000 + 23 13PX 0.41105 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.41497 0.00000 0.00000 + 25 13PZ 0.00000 0.41497 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00820 0.46499 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 -0.01420 -0.80539 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 -0.01432 -0.88776 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.02480 1.53764 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.01353 0.78757 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 -0.02344 -1.36412 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 -0.00368 -0.13969 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00638 0.24195 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.04229 0.00000 0.00000 0.00000 + 47 18F+1 0.05265 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.01726 0.00000 0.00000 + 49 18F+2 0.00000 -0.05459 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 -0.06797 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 -0.06686 0.00000 0.00000 + 53 19F 0 0.00000 0.00281 0.00000 0.00000 0.00000 + 54 19F+1 0.00347 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00115 0.00000 0.00000 + 56 19F+2 0.00000 -0.00363 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 -0.00448 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 -0.00444 0.00000 0.00000 + 60 20F 0 0.00000 -0.02164 0.00000 0.00000 0.00000 + 61 20F+1 -0.02696 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 -0.00884 0.00000 0.00000 + 63 20F+2 0.00000 0.02794 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.03481 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.03422 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00004 0.00698 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 -0.00006 -0.01041 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00008 0.01377 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 -0.00012 -0.00486 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00018 0.00724 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 -0.00024 -0.00958 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + V V V V V + Eigenvalues -- 2.27897 2.27897 2.29564 2.29564 2.37246 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00178 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 -0.00388 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 -0.01638 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.01656 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00611 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00143 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 -0.80519 0.00000 + 27 14D+1 -0.93004 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 -0.92975 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 -0.46487 0.00000 + 30 14D-2 0.00000 -0.93004 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 1.53882 0.00000 + 32 15D+1 1.77606 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 1.77688 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.88844 0.00000 + 35 15D-2 0.00000 1.77606 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 -1.36419 0.00000 + 37 16D+1 -1.57534 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 -1.57524 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 -0.78762 0.00000 + 40 16D-2 0.00000 -1.57534 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.24123 0.00000 + 42 17D+1 0.27923 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.27855 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.13928 0.00000 + 45 17D-2 0.00000 0.27923 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.62225 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.80332 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.82882 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 1.07000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.22297 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.28785 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 -0.00706 0.00000 + 68 21G+1 -0.01290 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 -0.00446 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00631 0.00000 + 71 21G-2 0.00000 -0.00608 0.00000 0.00000 0.00000 + 72 21G+3 0.01137 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.01181 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00835 0.00000 + 75 21G-4 0.00000 0.01609 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00483 0.00000 + 77 22G+1 0.00894 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00306 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 -0.00432 0.00000 + 80 22G-2 0.00000 0.00421 0.00000 0.00000 0.00000 + 81 22G+3 -0.00788 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 -0.00809 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 -0.00572 0.00000 + 84 22G-4 0.00000 -0.01115 0.00000 0.00000 0.00000 + 66 67 68 69 70 + V V V (A2U)--V V + Eigenvalues -- 2.37501 2.37501 2.38272 2.38272 2.39567 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00095 0.00000 0.00000 0.00000 + 10 8PZ 0.00095 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 -0.00324 0.00000 0.00000 0.00000 + 13 9PZ -0.00324 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 -0.01271 0.00000 0.00000 0.00000 + 16 10PZ -0.01271 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.01458 0.00000 0.00000 0.00000 + 19 11PZ 0.01458 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 -0.00455 0.00000 0.00000 0.00000 + 22 12PZ -0.00455 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00119 0.00000 0.00000 0.00000 + 25 13PZ 0.00119 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.62225 0.00000 0.00000 0.00000 -0.80325 + 47 18F+1 0.00000 0.00000 -0.80329 0.00000 0.00000 + 48 18F-1 0.00000 0.25403 0.00000 0.00000 0.00000 + 49 18F+2 -0.80332 0.00000 0.00000 0.00000 -0.62219 + 50 18F-2 0.00000 0.00000 0.00000 -1.01609 0.00000 + 51 18F+3 0.00000 0.00000 -0.62223 0.00000 0.00000 + 52 18F-3 0.00000 -0.98387 0.00000 0.00000 0.00000 + 53 19F 0 -0.82883 0.00000 0.00000 0.00000 1.07002 + 54 19F+1 0.00000 0.00000 1.07004 0.00000 0.00000 + 55 19F-1 0.00000 -0.33837 0.00000 0.00000 0.00000 + 56 19F+2 1.07002 0.00000 0.00000 0.00000 0.82883 + 57 19F-2 0.00000 0.00000 0.00000 1.35351 0.00000 + 58 19F+3 0.00000 0.00000 0.82885 0.00000 0.00000 + 59 19F-3 0.00000 1.31050 0.00000 0.00000 0.00000 + 60 20F 0 -0.22289 0.00000 0.00000 0.00000 0.28689 + 61 20F+1 0.00000 0.00000 0.28742 0.00000 0.00000 + 62 20F-1 0.00000 -0.09099 0.00000 0.00000 0.00000 + 63 20F+2 0.28775 0.00000 0.00000 0.00000 0.22222 + 64 20F-2 0.00000 0.00000 0.00000 0.36357 0.00000 + 65 20F+3 0.00000 0.00000 0.22264 0.00000 0.00000 + 66 20F-3 0.00000 0.35242 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + V V V V V + Eigenvalues -- 2.39567 2.64871 2.65062 2.65062 2.65636 + 1 1 Si 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.00022 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.00095 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00133 0.00000 0.00000 0.00000 + 6 6S 0.00000 -0.00078 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00021 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 -0.01150 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 -0.02115 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.01531 + 29 14D+2 0.00000 0.01992 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.02115 0.00000 0.00000 + 31 15D 0 0.00000 0.01936 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.03563 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.02583 + 34 15D+2 0.00000 -0.03354 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 -0.03563 0.00000 0.00000 + 36 16D 0 0.00000 -0.01008 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 -0.01865 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.01373 + 39 16D+2 0.00000 0.01747 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.01865 0.00000 0.00000 + 41 17D 0 0.00000 0.00329 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00605 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.00437 + 44 17D+2 0.00000 -0.00570 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 -0.00605 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 -0.98377 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 -0.25401 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 1.31050 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.33837 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.35136 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.09072 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.49529 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.99059 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.46697 + 70 21G+2 0.00000 -0.73834 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 -0.46697 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 -0.87362 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 1.23550 + 74 21G+4 0.00000 0.97673 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 1.23549 0.00000 0.00000 + 76 22G 0 0.00000 -0.26382 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 -0.52757 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.24860 + 79 22G+2 0.00000 0.39328 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.24870 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.46527 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.65772 + 83 22G+4 0.00000 -0.52026 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 -0.65799 0.00000 0.00000 + 76 77 78 79 80 + V V V V V + Eigenvalues -- 2.65636 2.66597 2.66597 2.67953 2.67953 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.01326 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00766 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.02237 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 -0.01291 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.01189 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00687 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 -0.00379 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.00219 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 -0.73835 0.00000 0.00000 0.97660 0.00000 + 68 21G+1 0.00000 0.00000 0.87361 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 1.23531 + 70 21G+2 0.66040 0.00000 0.00000 0.87350 0.00000 + 71 21G-2 0.00000 1.23547 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.99058 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.46691 + 74 21G+4 0.87363 0.00000 0.00000 0.16508 0.00000 + 75 21G-4 0.00000 0.46696 0.00000 0.00000 0.00000 + 76 22G 0 0.39306 0.00000 0.00000 -0.51901 0.00000 + 77 22G+1 0.00000 0.00000 -0.46474 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.65650 + 79 22G+2 -0.35157 0.00000 0.00000 -0.46421 0.00000 + 80 22G-2 0.00000 -0.65724 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 -0.52697 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.24813 + 83 22G+4 -0.46508 0.00000 0.00000 -0.08773 0.00000 + 84 22G-4 0.00000 -0.24841 0.00000 0.00000 0.00000 + 81 82 83 84 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- 5.14891 5.16731 5.16731 9.01561 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.34511 + 2 2S 0.00000 0.00000 0.00000 3.53814 + 3 3S 0.00000 0.00000 0.00000 5.14756 + 4 4S 0.00000 0.00000 0.00000 4.39358 + 5 5S 0.00000 0.00000 0.00000 -3.84779 + 6 6S 0.00000 0.00000 0.00000 1.76632 + 7 7S 0.00000 0.00000 0.00000 -0.47207 + 8 8PX -1.86087 0.00000 0.00000 0.00000 + 9 8PY 0.00000 -1.86337 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 -1.86337 0.00000 + 11 9PX -2.45042 0.00000 0.00000 0.00000 + 12 9PY 0.00000 -2.45097 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 -2.45097 0.00000 + 14 10PX 2.73177 0.00000 0.00000 0.00000 + 15 10PY 0.00000 2.73597 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 2.73597 0.00000 + 17 11PX -1.68741 0.00000 0.00000 0.00000 + 18 11PY 0.00000 -1.68973 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 -1.68973 0.00000 + 20 12PX 0.76647 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.76640 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.76640 0.00000 + 23 13PX -0.23027 0.00000 0.00000 0.00000 + 24 13PY 0.00000 -0.23012 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 -0.23012 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 -0.00048 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00082 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00029 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 -0.00050 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 -0.00001 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00002 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00021 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 -0.00036 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 -0.00116 0.00000 + 47 18F+1 -0.00143 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 -0.00047 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00150 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00184 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00184 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00170 0.00000 + 54 19F+1 0.00208 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00069 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 -0.00219 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 -0.00269 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 -0.00268 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00029 0.00000 + 61 20F+1 0.00035 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00012 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 -0.00037 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 -0.00046 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 -0.00046 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07686 + 2 2S -0.15522 0.29845 + 3 3S 0.16129 -0.32758 0.40725 + 4 4S 0.00919 -0.02310 0.08219 0.06957 + 5 5S 0.04688 -0.09976 0.24297 0.16692 0.40726 + 6 6S 0.01843 -0.04062 0.10501 0.07521 0.18284 + 7 7S 0.00045 -0.00080 0.00136 0.00064 0.00162 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00029 -0.00062 0.00142 0.00093 0.00227 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 -0.00050 0.00108 -0.00246 -0.00160 -0.00393 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00017 0.00035 -0.00048 -0.00014 -0.00039 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00030 -0.00060 0.00083 0.00025 0.00068 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00019 -0.00039 0.00043 0.00003 0.00014 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 -0.00033 0.00067 -0.00075 -0.00006 -0.00024 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00005 -0.00012 0.00035 0.00027 0.00066 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.00009 0.00020 -0.00061 -0.00047 -0.00114 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 -0.00001 -0.00001 -0.00002 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 -0.00001 0.00002 0.00001 0.00003 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00001 -0.00002 -0.00002 -0.00004 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.08215 + 7 7S 0.00072 0.00001 + 8 8PX 0.00000 0.00000 1.13758 + 9 8PY 0.00000 0.00000 0.00000 1.18787 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.18787 + 11 9PX 0.00000 0.00000 0.16188 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.16343 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.16343 + 14 10PX 0.00000 0.00000 0.02352 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 -0.04405 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.04405 + 17 11PX 0.00000 0.00000 -0.00292 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.12682 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.12682 + 20 12PX 0.00000 0.00000 0.00136 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 -0.06497 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.06497 + 23 13PX 0.00000 0.00000 -0.00040 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00169 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00169 + 26 14D 0 0.00102 0.00001 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 -0.00176 -0.00002 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00017 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00030 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00006 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 -0.00010 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00030 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.00051 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00026 + 47 18F+1 0.00000 0.00000 0.00032 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00011 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00034 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 -0.00041 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 -0.00042 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00038 + 54 19F+1 0.00000 0.00000 -0.00047 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 -0.00015 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00049 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00061 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00060 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00011 + 61 20F+1 0.00000 0.00000 -0.00011 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00014 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00014 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00017 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 -0.00002 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.02304 + 12 9PY 0.00000 0.02270 + 13 9PZ 0.00000 0.00000 0.02270 + 14 10PX 0.00335 0.00000 0.00000 0.00049 + 15 10PY 0.00000 -0.00181 0.00000 0.00000 0.08512 + 16 10PZ 0.00000 0.00000 -0.00181 0.00000 0.00000 + 17 11PX -0.00042 0.00000 0.00000 -0.00006 0.00000 + 18 11PY 0.00000 -0.00949 0.00000 0.00000 0.16100 + 19 11PZ 0.00000 0.00000 -0.00949 0.00000 0.00000 + 20 12PX 0.00019 0.00000 0.00000 0.00003 0.00000 + 21 12PY 0.00000 -0.00473 0.00000 0.00000 0.08496 + 22 12PZ 0.00000 0.00000 -0.00473 0.00000 0.00000 + 23 13PX -0.00006 0.00000 0.00000 -0.00001 0.00000 + 24 13PY 0.00000 -0.00014 0.00000 0.00000 0.00186 + 25 13PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 47 18F+1 0.00005 0.00000 0.00000 0.00001 0.00000 + 48 18F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 -0.00005 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 -0.00006 0.00000 0.00000 -0.00001 0.00000 + 52 18F-3 0.00000 -0.00006 0.00000 0.00000 0.00001 + 53 19F 0 0.00000 0.00000 -0.00005 0.00000 0.00000 + 54 19F+1 -0.00007 0.00000 0.00000 -0.00001 0.00000 + 55 19F-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00007 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00009 0.00000 0.00000 0.00001 0.00000 + 59 19F-3 0.00000 0.00008 0.00000 0.00000 0.00002 + 60 20F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 61 20F+1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 -0.00001 0.00000 0.00000 0.00001 + 63 20F+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00002 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00002 0.00000 0.00000 -0.00004 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.08512 + 17 11PX 0.00000 0.00001 + 18 11PY 0.00000 0.00000 0.30615 + 19 11PZ 0.16100 0.00000 0.00000 0.30615 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.16147 0.00000 0.00000 + 22 12PZ 0.08496 0.00000 0.00000 0.16147 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00354 0.00000 0.00000 + 25 13PZ 0.00186 0.00000 0.00000 0.00354 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 -0.00001 0.00000 0.00000 -0.00002 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 49 18F+2 0.00001 0.00000 0.00000 0.00003 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00003 0.00000 0.00000 + 53 19F 0 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00001 0.00000 0.00000 0.00001 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 60 20F 0 0.00002 0.00000 0.00000 0.00005 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 63 20F+2 -0.00003 0.00000 0.00000 -0.00006 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 -0.00007 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.08517 + 22 12PZ 0.00000 0.08517 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00187 0.00000 0.00000 0.00004 + 25 13PZ 0.00000 0.00187 0.00000 0.00000 0.00004 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00002 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00001 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 -0.00003 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00001 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 -0.00002 0.00000 0.00000 0.00004 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.00001 0.00000 0.00000 0.00001 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07686 + 2 2S -0.15522 0.29845 + 3 3S 0.16129 -0.32758 0.40725 + 4 4S 0.00919 -0.02310 0.08219 0.06957 + 5 5S 0.04688 -0.09976 0.24297 0.16692 0.40726 + 6 6S 0.01843 -0.04062 0.10501 0.07521 0.18284 + 7 7S 0.00045 -0.00080 0.00136 0.00064 0.00162 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00029 -0.00062 0.00142 0.00093 0.00227 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 -0.00050 0.00108 -0.00246 -0.00160 -0.00393 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00017 0.00035 -0.00048 -0.00014 -0.00039 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00030 -0.00060 0.00083 0.00025 0.00068 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00019 -0.00039 0.00043 0.00003 0.00014 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 -0.00033 0.00067 -0.00075 -0.00006 -0.00024 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00005 -0.00012 0.00035 0.00027 0.00066 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.00009 0.00020 -0.00061 -0.00047 -0.00114 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 -0.00001 -0.00001 -0.00002 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 -0.00001 0.00002 0.00001 0.00003 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00001 -0.00002 -0.00002 -0.00004 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.08215 + 7 7S 0.00072 0.00001 + 8 8PX 0.00000 0.00000 1.13758 + 9 8PY 0.00000 0.00000 0.00000 1.13684 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 1.13684 + 11 9PX 0.00000 0.00000 0.16188 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.15966 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.15966 + 14 10PX 0.00000 0.00000 0.02352 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.02169 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.02169 + 17 11PX 0.00000 0.00000 -0.00292 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.00184 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00184 + 20 12PX 0.00000 0.00000 0.00136 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00096 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00096 + 23 13PX 0.00000 0.00000 -0.00040 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00024 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 + 26 14D 0 0.00102 0.00001 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 -0.00176 -0.00002 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 -0.00017 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00030 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00006 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 -0.00010 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00030 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.00051 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00026 + 47 18F+1 0.00000 0.00000 0.00032 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00010 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00033 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 -0.00041 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 -0.00040 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00038 + 54 19F+1 0.00000 0.00000 -0.00047 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 -0.00015 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00049 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00061 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00060 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00009 + 61 20F+1 0.00000 0.00000 -0.00011 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00011 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00014 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00014 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 -0.00002 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.02304 + 12 9PY 0.00000 0.02242 + 13 9PZ 0.00000 0.00000 0.02242 + 14 10PX 0.00335 0.00000 0.00000 0.00049 + 15 10PY 0.00000 0.00305 0.00000 0.00000 0.00041 + 16 10PZ 0.00000 0.00000 0.00305 0.00000 0.00000 + 17 11PX -0.00042 0.00000 0.00000 -0.00006 0.00000 + 18 11PY 0.00000 -0.00026 0.00000 0.00000 -0.00004 + 19 11PZ 0.00000 0.00000 -0.00026 0.00000 0.00000 + 20 12PX 0.00019 0.00000 0.00000 0.00003 0.00000 + 21 12PY 0.00000 0.00013 0.00000 0.00000 0.00002 + 22 12PZ 0.00000 0.00000 0.00013 0.00000 0.00000 + 23 13PX -0.00006 0.00000 0.00000 -0.00001 0.00000 + 24 13PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 47 18F+1 0.00005 0.00000 0.00000 0.00001 0.00000 + 48 18F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 -0.00005 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 -0.00006 0.00000 0.00000 -0.00001 0.00000 + 52 18F-3 0.00000 -0.00006 0.00000 0.00000 -0.00001 + 53 19F 0 0.00000 0.00000 -0.00005 0.00000 0.00000 + 54 19F+1 -0.00007 0.00000 0.00000 -0.00001 0.00000 + 55 19F-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00007 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00009 0.00000 0.00000 0.00001 0.00000 + 59 19F-3 0.00000 0.00008 0.00000 0.00000 0.00001 + 60 20F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 61 20F+1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00002 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00002 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.00041 + 17 11PX 0.00000 0.00001 + 18 11PY 0.00000 0.00000 0.00000 + 19 11PZ -0.00004 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.00000 + 22 12PZ 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00001 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 -0.00002 0.00000 0.00000 0.00004 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 -0.00001 0.00000 0.00000 0.00001 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15372 + 2 2S -0.07278 0.59691 + 3 3S -0.08946 0.59744 0.81450 + 4 4S 0.00177 -0.02218 -0.11682 0.13913 + 5 5S 0.00522 -0.05950 -0.23350 0.30109 0.81453 + 6 6S 0.00107 -0.01315 -0.05771 0.09590 0.31794 + 7 7S 0.00001 -0.00013 -0.00039 0.00047 0.00186 + 8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.16431 + 7 7S 0.00122 0.00001 + 8 8PX 0.00000 0.00000 2.27516 + 9 8PY 0.00000 0.00000 0.00000 2.32471 + 10 8PZ 0.00000 0.00000 0.00000 0.00000 2.32471 + 11 9PX 0.00000 0.00000 -0.17639 0.00000 0.00000 + 12 9PY 0.00000 0.00000 0.00000 -0.17602 0.00000 + 13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.17602 + 14 10PX 0.00000 0.00000 0.01275 0.00000 0.00000 + 15 10PY 0.00000 0.00000 0.00000 -0.00606 0.00000 + 16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00606 + 17 11PX 0.00000 0.00000 -0.00058 0.00000 0.00000 + 18 11PY 0.00000 0.00000 0.00000 -0.01267 0.00000 + 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01267 + 20 12PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.00000 -0.00199 0.00000 + 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00199 + 23 13PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 9PX 0.04607 + 12 9PY 0.00000 0.04513 + 13 9PZ 0.00000 0.00000 0.04513 + 14 10PX 0.00330 0.00000 0.00000 0.00097 + 15 10PY 0.00000 0.00061 0.00000 0.00000 0.08554 + 16 10PZ 0.00000 0.00000 0.00061 0.00000 0.00000 + 17 11PX -0.00023 0.00000 0.00000 -0.00009 0.00000 + 18 11PY 0.00000 -0.00271 0.00000 0.00000 0.12222 + 19 11PZ 0.00000 0.00000 -0.00271 0.00000 0.00000 + 20 12PX 0.00004 0.00000 0.00000 0.00002 0.00000 + 21 12PY 0.00000 -0.00049 0.00000 0.00000 0.03039 + 22 12PZ 0.00000 0.00000 -0.00049 0.00000 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 -0.00001 0.00000 0.00000 0.00022 + 25 13PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PZ 0.08554 + 17 11PX 0.00000 0.00001 + 18 11PY 0.00000 0.00000 0.30615 + 19 11PZ 0.12222 0.00000 0.00000 0.30615 + 20 12PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 21 12PY 0.00000 0.00000 0.12066 0.00000 0.00000 + 22 12PZ 0.03039 0.00000 0.00000 0.12066 0.00000 + 23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 13PY 0.00000 0.00000 0.00116 0.00000 0.00000 + 25 13PZ 0.00022 0.00000 0.00000 0.00116 0.00000 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 12PY 0.08517 + 22 12PZ 0.00000 0.08517 + 23 13PX 0.00000 0.00000 0.00000 + 24 13PY 0.00134 0.00000 0.00000 0.00004 + 25 13PZ 0.00000 0.00134 0.00000 0.00000 0.00004 + 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 14D 0 0.00003 + 27 14D+1 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 + 29 14D+2 0.00000 0.00000 0.00000 0.00008 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 15D 0 0.00000 + 32 15D+1 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 + 34 15D+2 0.00000 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 16D 0 0.00000 + 37 16D+1 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 17D 0 0.00000 + 42 17D+1 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 + 44 17D+2 0.00000 0.00000 0.00000 0.00001 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 18F 0 0.00000 + 47 18F+1 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 18F+3 0.00000 + 52 18F-3 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 19F+2 0.00000 + 57 19F-2 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 20F+1 0.00000 + 62 20F-1 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 20F-3 0.00000 + 67 21G 0 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 21G-2 0.00000 + 72 21G+3 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 22G 0 0.00000 + 77 22G+1 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 + 81 22G+3 0.00000 + 82 22G-3 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 1.99955 0.99978 0.99978 0.00000 + 2 2S 1.02660 0.51330 0.51330 0.00000 + 3 3S 0.91407 0.45703 0.45703 0.00000 + 4 4S 0.39936 0.19968 0.19968 0.00000 + 5 5S 1.14764 0.57382 0.57382 0.00000 + 6 6S 0.50958 0.25479 0.25479 0.00000 + 7 7S 0.00306 0.00153 0.00153 0.00000 + 8 8PX 2.11103 1.05551 1.05551 0.00000 + 9 8PY 2.12795 1.07237 1.05558 0.01679 + 10 8PZ 2.12795 1.07237 1.05558 0.01679 + 11 9PX -0.12721 -0.06361 -0.06361 0.00000 + 12 9PY -0.13349 -0.07037 -0.06312 -0.00725 + 13 9PZ -0.13349 -0.07037 -0.06312 -0.00725 + 14 10PX 0.01694 0.00847 0.00847 0.00000 + 15 10PY 0.23292 0.22515 0.00777 0.21738 + 16 10PZ 0.23292 0.22515 0.00777 0.21738 + 17 11PX -0.00089 -0.00044 -0.00044 0.00000 + 18 11PY 0.53480 0.53508 -0.00028 0.53536 + 19 11PZ 0.53480 0.53508 -0.00028 0.53536 + 20 12PX 0.00014 0.00007 0.00007 0.00000 + 21 12PY 0.23509 0.23504 0.00005 0.23499 + 22 12PZ 0.23509 0.23504 0.00005 0.23499 + 23 13PX -0.00001 -0.00001 -0.00001 0.00000 + 24 13PY 0.00273 0.00274 0.00000 0.00274 + 25 13PZ 0.00273 0.00274 0.00000 0.00274 + 26 14D 0 0.00003 0.00001 0.00001 0.00000 + 27 14D+1 0.00000 0.00000 0.00000 0.00000 + 28 14D-1 0.00000 0.00000 0.00000 0.00000 + 29 14D+2 0.00008 0.00004 0.00004 0.00000 + 30 14D-2 0.00000 0.00000 0.00000 0.00000 + 31 15D 0 0.00000 0.00000 0.00000 0.00000 + 32 15D+1 0.00000 0.00000 0.00000 0.00000 + 33 15D-1 0.00000 0.00000 0.00000 0.00000 + 34 15D+2 -0.00001 0.00000 0.00000 0.00000 + 35 15D-2 0.00000 0.00000 0.00000 0.00000 + 36 16D 0 0.00000 0.00000 0.00000 0.00000 + 37 16D+1 0.00000 0.00000 0.00000 0.00000 + 38 16D-1 0.00000 0.00000 0.00000 0.00000 + 39 16D+2 0.00000 0.00000 0.00000 0.00000 + 40 16D-2 0.00000 0.00000 0.00000 0.00000 + 41 17D 0 0.00001 0.00000 0.00000 0.00000 + 42 17D+1 0.00000 0.00000 0.00000 0.00000 + 43 17D-1 0.00000 0.00000 0.00000 0.00000 + 44 17D+2 0.00002 0.00001 0.00001 0.00000 + 45 17D-2 0.00000 0.00000 0.00000 0.00000 + 46 18F 0 0.00000 0.00000 0.00000 0.00000 + 47 18F+1 0.00000 0.00000 0.00000 0.00000 + 48 18F-1 0.00000 0.00000 0.00000 0.00000 + 49 18F+2 0.00000 0.00000 0.00000 0.00000 + 50 18F-2 0.00000 0.00000 0.00000 0.00000 + 51 18F+3 0.00000 0.00000 0.00000 0.00000 + 52 18F-3 0.00000 0.00000 0.00000 0.00000 + 53 19F 0 0.00000 0.00000 0.00000 0.00000 + 54 19F+1 0.00000 0.00000 0.00000 0.00000 + 55 19F-1 0.00000 0.00000 0.00000 0.00000 + 56 19F+2 0.00000 0.00000 0.00000 0.00000 + 57 19F-2 0.00000 0.00000 0.00000 0.00000 + 58 19F+3 0.00000 0.00000 0.00000 0.00000 + 59 19F-3 0.00000 0.00000 0.00000 0.00000 + 60 20F 0 0.00000 0.00000 0.00000 0.00000 + 61 20F+1 0.00000 0.00000 0.00000 0.00000 + 62 20F-1 0.00000 0.00000 0.00000 0.00000 + 63 20F+2 0.00000 0.00000 0.00000 0.00000 + 64 20F-2 0.00000 0.00000 0.00000 0.00000 + 65 20F+3 0.00000 0.00000 0.00000 0.00000 + 66 20F-3 0.00000 0.00000 0.00000 0.00000 + 67 21G 0 0.00000 0.00000 0.00000 0.00000 + 68 21G+1 0.00000 0.00000 0.00000 0.00000 + 69 21G-1 0.00000 0.00000 0.00000 0.00000 + 70 21G+2 0.00000 0.00000 0.00000 0.00000 + 71 21G-2 0.00000 0.00000 0.00000 0.00000 + 72 21G+3 0.00000 0.00000 0.00000 0.00000 + 73 21G-3 0.00000 0.00000 0.00000 0.00000 + 74 21G+4 0.00000 0.00000 0.00000 0.00000 + 75 21G-4 0.00000 0.00000 0.00000 0.00000 + 76 22G 0 0.00000 0.00000 0.00000 0.00000 + 77 22G+1 0.00000 0.00000 0.00000 0.00000 + 78 22G-1 0.00000 0.00000 0.00000 0.00000 + 79 22G+2 0.00000 0.00000 0.00000 0.00000 + 80 22G-2 0.00000 0.00000 0.00000 0.00000 + 81 22G+3 0.00000 0.00000 0.00000 0.00000 + 82 22G-3 0.00000 0.00000 0.00000 0.00000 + 83 22G+4 0.00000 0.00000 0.00000 0.00000 + 84 22G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Si 14.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Si 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 32.2780 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.1567 YY= -16.1291 ZZ= -16.1291 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.3150 YY= -1.6575 ZZ= -1.6575 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.7603 YYYY= -37.5135 ZZZZ= -37.5135 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.2103 XXZZ= -9.2103 YYZZ= -12.5045 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-6.894101919743D+02 KE= 2.888515560190D+02 + Symmetry AG KE= 2.137844368751D+02 + Symmetry B1G KE= 2.677209327868D-37 + Symmetry B2G KE= 2.677209327868D-37 + Symmetry B3G KE=-8.353966574005D-54 + Symmetry AU KE= 1.074453379575D-38 + Symmetry B1U KE= 2.535487083463D+01 + Symmetry B2U KE= 2.535487083463D+01 + Symmetry B3U KE= 2.435737747471D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.817067 92.245612 + 2 (A1G)--O -6.162056 13.263018 + 3 (T1U)--O -4.268587 12.178689 + 4 (T1U)--O -4.268587 12.208681 + 5 (T1U)--O -4.259843 12.208681 + 6 (A1G)--O -0.618406 1.383588 + 7 O -0.297241 0.937509 + 8 O -0.297241 0.937509 + 9 V -0.016602 0.489847 + 10 V 0.051470 0.154624 + 11 V 0.054202 0.092627 + 12 V 0.054202 0.092627 + 13 V 0.060810 0.269960 + 14 V 0.122455 0.146269 + 15 V 0.122455 0.146479 + 16 V 0.122532 0.146479 + 17 V 0.122532 0.148224 + 18 V 0.122545 0.148224 + 19 V 0.274106 0.592668 + 20 V 0.274106 0.592668 + 21 V 0.288395 0.771388 + 22 V 0.312904 0.790236 + 23 V 0.332669 0.360121 + 24 V 0.333349 0.356656 + 25 V 0.333349 0.356656 + 26 (A2U)--V 0.334714 0.354155 + 27 V 0.334714 0.354155 + 28 V 0.336150 0.354095 + 29 V 0.336150 0.354095 + 30 V 0.341429 0.545407 + 31 V 0.341429 0.545407 + 32 V 0.344698 0.547573 + 33 V 0.344698 0.549034 + 34 V 0.348402 0.549034 + 35 V 0.913267 1.430648 + 36 V 0.914114 1.429251 + 37 V 0.914114 1.429251 + 38 V 0.917120 1.424643 + 39 V 0.917120 1.424643 + 40 V 0.944495 1.109309 + 41 V 0.946170 1.103845 + 42 V 0.946170 1.103845 + 43 V 0.951127 1.097428 + 44 (A2U)--V 0.951127 1.097428 + 45 V 0.958889 1.097549 + 46 V 0.958889 1.097549 + 47 V 1.019311 1.086834 + 48 V 1.020602 1.086857 + 49 V 1.020602 1.086857 + 50 V 1.024494 1.086902 + 51 V 1.024494 1.086902 + 52 V 1.031050 1.086892 + 53 V 1.031050 1.086892 + 54 V 1.040406 1.086823 + 55 V 1.040406 1.086823 + 56 V 1.057375 3.140440 + 57 V 1.057375 3.038524 + 58 V 1.060848 3.038524 + 59 V 1.251580 3.771854 + 60 V 2.273597 3.561583 + 61 V 2.278972 3.561341 + 62 V 2.278972 3.561341 + 63 V 2.295644 3.560397 + 64 V 2.295644 3.560397 + 65 V 2.372457 3.017500 + 66 V 2.375013 3.017409 + 67 V 2.375013 3.017409 + 68 V 2.382718 3.017340 + 69 (A2U)--V 2.382718 3.017340 + 70 V 2.395665 3.017278 + 71 V 2.395665 3.017278 + 72 V 2.648713 3.020548 + 73 V 2.650620 3.020600 + 74 V 2.650620 3.020600 + 75 V 2.656356 3.020734 + 76 V 2.656356 3.020734 + 77 V 2.665965 3.020888 + 78 V 2.665965 3.020888 + 79 V 2.679526 3.020957 + 80 V 2.679526 3.020957 + 81 (T1U)--V 5.148913 7.569324 + 82 (T1U)--V 5.167305 7.558659 + 83 (T1U)--V 5.167305 7.558659 + 84 (A1G)--V 9.015611 17.359064 + Total kinetic energy from orbitals= 2.907265740832D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.630794 0.815397 0.815397 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.6308 173.001 61.731 57.707 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.8154 -86.501 -30.866 -28.854 0.0000 1.0000 0.0000 + Bcc 0.8154 -86.501 -30.866 -28.854 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 18:38:20 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\Si1(3)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpr + int\\G2\\0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8541211\MP2=-288.961 + 1438\MP3=-288.9745347\PUHF=-288.8541211\PMP2-0=-288.9611438\MP4SDQ=-28 + 8.9768498\CCSD=-288.9770189\CCSD(T)=-288.9810227\RMSD=1.810e-09\PG=OH + [O(Si1)]\\@ + + + IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. + Job cpu time: 0 days 0 hours 13 minutes 14.9 seconds. + File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 18:38:20 2019. diff --git a/G09/Small_core/Atoms/avqz/ccsdt_sc_avqz.template b/G09/Small_core/Atoms/avqz/ccsdt_sc_avqz.template new file mode 100644 index 0000000..7f75f96 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/ccsdt_sc_avqz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + diff --git a/G09/Small_core/Atoms/avqz/create_ezfio.sh b/G09/Small_core/Atoms/avqz/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Small_core/Atoms/avqz/create_input.sh b/G09/Small_core/Atoms/avqz/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Small_core/Atoms/avqz/create_input.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.g09_zmat ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.g09_zmat > ${MOL}.inp + echo >> ${MOL}.inp + echo >> ${MOL}.inp + done + +fi + diff --git a/G09/Small_core/Atoms/avqz/list_atoms b/G09/Small_core/Atoms/avqz/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Small_core/Atoms/avqz/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/Small_core/Atoms/avqz/run_g09.sh b/G09/Small_core/Atoms/avqz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Atoms/avqz/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Atoms/avqz/slurm-43351.out b/G09/Small_core/Atoms/avqz/slurm-43351.out new file mode 100644 index 0000000..1f00f17 --- /dev/null +++ b/G09/Small_core/Atoms/avqz/slurm-43351.out @@ -0,0 +1,8 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 00000000000087d3, rsp 00007ffcd9f08eb8, rbp 00007ffcd9f08ee0 + rsi 000000000000000b, rdi 00000000000087d3, r8 00007f0842645740 + r9 0000000000000000, r10 00007ffcd9f08920, r11 0000000000000206 + r12 00007ffcd9f093e0, r13 000000000238f520, r14 00000000013c5630 + r15 00007f0831a7e5b0 + --- traceback not available diff --git a/G09/Small_core/Atoms/avtz/Be.g09_zmat b/G09/Small_core/Atoms/avtz/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Small_core/Atoms/avtz/Be.inp b/G09/Small_core/Atoms/avtz/Be.inp new file mode 100644 index 0000000..aed8175 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Be.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Small_core/Atoms/avtz/Be.out b/G09/Small_core/Atoms/avtz/Be.out new file mode 100644 index 0000000..6f3bbc1 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Be.out @@ -0,0 +1,1983 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-33995.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33996. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:11:11 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Fri Apr 5 14:11:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:11:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6863000000D+04 0.2378487177D-03 + 0.1030000000D+04 0.1840300287D-02 + 0.2347000000D+03 0.9525866910D-02 + 0.6656000000D+02 0.3825311494D-01 + 0.2169000000D+02 0.1208886148D+00 + 0.7734000000D+01 0.2842867166D+00 + 0.2916000000D+01 0.4302852592D+00 + 0.1130000000D+01 0.2672517088D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2347000000D+03 -0.2265484465D-04 + 0.6656000000D+02 -0.1659512842D-03 + 0.2169000000D+02 -0.2303610689D-02 + 0.7734000000D+01 -0.1232783480D-01 + 0.2916000000D+01 -0.6755400228D-01 + 0.1130000000D+01 -0.1611681351D+00 + 0.1101000000D+00 0.1063004003D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2577000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4409000000D-01 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1699831000D-01 0.1000000000D+01 + Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.7436000000D+01 0.3654877802D-01 + 0.1577000000D+01 0.2139751205D+00 + 0.4352000000D+00 0.8448841030D+00 + Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1438000000D+00 0.1000000000D+01 + Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.4994000000D-01 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1209716000D-01 0.1000000000D+01 + Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.3480000000D+00 0.1000000000D+01 + Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1803000000D+00 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.3932259000D-01 0.1000000000D+01 + Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.3250000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.1005965000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 74 primitive gaussians, 55 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:11:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 5.94D-02 NBF= 11 3 3 3 2 8 8 8 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 + Leave Link 302 at Fri Apr 5 14:11:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:11:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5150530537951 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Apr 5 14:11:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2576286. + IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 + LenX= 33365414 LenY= 33361948 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5678112599750 + DIIS: error= 3.41D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5678112599750 IErMin= 1 ErrMin= 3.41D-02 + ErrMax= 3.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-02 BMatP= 1.31D-02 + IDIUse=3 WtCom= 6.59D-01 WtEn= 3.41D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.359 Goal= None Shift= 0.000 + GapD= 0.359 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.45D-03 MaxDP=4.51D-02 OVMax= 1.56D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5702220171086 Delta-E= -0.002410757134 Rises=F Damp=T + DIIS: error= 1.82D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5702220171086 IErMin= 2 ErrMin= 1.82D-02 + ErrMax= 1.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-03 BMatP= 1.31D-02 + IDIUse=3 WtCom= 8.18D-01 WtEn= 1.82D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.936D+00 0.194D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.45D-03 MaxDP=3.27D-02 DE=-2.41D-03 OVMax= 4.10D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5728722573447 Delta-E= -0.002650240236 Rises=F Damp=F + DIIS: error= 3.18D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5728722573447 IErMin= 3 ErrMin= 3.18D-04 + ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 3.73D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 + Coeff-Com: 0.326D+00-0.630D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.325D+00-0.628D+00 0.130D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=7.32D-05 MaxDP=2.71D-03 DE=-2.65D-03 OVMax= 1.79D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5728752017149 Delta-E= -0.000002944370 Rises=F Damp=F + DIIS: error= 3.79D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5728752017149 IErMin= 4 ErrMin= 3.79D-05 + ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 1.29D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.790D-01 0.154D+00-0.391D+00 0.132D+01 + Coeff: -0.790D-01 0.154D+00-0.391D+00 0.132D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=2.65D-04 DE=-2.94D-06 OVMax= 3.35D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5728752620818 Delta-E= -0.000000060367 Rises=F Damp=F + DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5728752620818 IErMin= 5 ErrMin= 1.90D-06 + ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 7.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.982D-02-0.191D-01 0.497D-01-0.207D+00 0.117D+01 + Coeff: 0.982D-02-0.191D-01 0.497D-01-0.207D+00 0.117D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.16D-06 MaxDP=2.22D-05 DE=-6.04D-08 OVMax= 1.97D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5728752622911 Delta-E= -0.000000000209 Rises=F Damp=F + DIIS: error= 2.36D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5728752622911 IErMin= 6 ErrMin= 2.36D-07 + ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 2.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D-02 0.337D-02-0.895D-02 0.407D-01-0.284D+00 0.125D+01 + Coeff: -0.173D-02 0.337D-02-0.895D-02 0.407D-01-0.284D+00 0.125D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=2.63D-06 DE=-2.09D-10 OVMax= 1.33D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -14.5728752622925 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.62D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.5728752622925 IErMin= 7 ErrMin= 6.62D-09 + ErrMax= 6.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-16 BMatP= 3.21D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-04-0.850D-04 0.224D-03-0.100D-02 0.603D-02-0.391D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.434D-04-0.850D-04 0.224D-03-0.100D-02 0.603D-02-0.391D-01 + Coeff: 0.103D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=2.01D-09 MaxDP=3.99D-08 DE=-1.45D-12 OVMax= 2.81D-08 + + SCF Done: E(ROHF) = -14.5728752623 A.U. after 7 cycles + NFock= 7 Conv=0.20D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457090516290D+01 PE=-3.363273551515D+01 EE= 4.488955089957D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:11:13 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 46 NOA= 2 NOB= 2 NVA= 44 NVB= 44 + Singles contribution to E2= -0.1716755425D-18 + Leave Link 801 at Fri Apr 5 14:11:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33291563 + LASXX= 12201 LTotXX= 12201 LenRXX= 12201 + LTotAB= 13483 MaxLAS= 141680 LenRXY= 141680 + NonZer= 155204 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 874777 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33291563 + LASXX= 12201 LTotXX= 12201 LenRXX= 141680 + LTotAB= 12150 MaxLAS= 141680 LenRXY= 12150 + NonZer= 155204 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 874726 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2870597773D-04 E2= -0.1788558214D-03 + alpha-beta T2 = 0.2928239391D-01 E2= -0.3397171321D-01 + beta-beta T2 = 0.2870597773D-04 E2= -0.1788558214D-03 + ANorm= 0.1014563850D+01 + E2 = -0.3432942485D-01 EUMP2 = -0.14607204687146D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572875262D+02 E(PMP2)= -0.14607204687D+02 + Leave Link 804 at Fri Apr 5 14:11:15 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.98087693D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1243286D-03 conv= 1.00D-05. + RLE energy= -0.0334763011 + E3= -0.89339041D-02 EROMP3= -0.14616138591D+02 + E4(SDQ)= -0.40831164D-02 ROMP4(SDQ)= -0.14620221708D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33454560E-01 E(Corr)= -14.606329822 + NORM(A)= 0.10136378D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.7366076D-02 conv= 1.00D-05. + RLE energy= -0.0340323247 + DE(Corr)= -0.42110379E-01 E(CORR)= -14.614985642 Delta=-8.66D-03 + NORM(A)= 0.10143034D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.5080836D-02 conv= 1.00D-05. + RLE energy= -0.0524674287 + DE(Corr)= -0.42384356E-01 E(CORR)= -14.615259619 Delta=-2.74D-04 + NORM(A)= 0.10514325D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.4119591D-03 conv= 1.00D-05. + RLE energy= -0.0504735480 + DE(Corr)= -0.51765986E-01 E(CORR)= -14.624641248 Delta=-9.38D-03 + NORM(A)= 0.10468025D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.3280746D-03 conv= 1.00D-05. + RLE energy= -0.0502763806 + DE(Corr)= -0.50936759E-01 E(CORR)= -14.623812021 Delta= 8.29D-04 + NORM(A)= 0.10463321D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.1254139D-03 conv= 1.00D-05. + RLE energy= -0.0514658285 + DE(Corr)= -0.50840595E-01 E(CORR)= -14.623715858 Delta= 9.62D-05 + NORM(A)= 0.10495391D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.9538206D-04 conv= 1.00D-05. + RLE energy= -0.0513989806 + DE(Corr)= -0.51434309E-01 E(CORR)= -14.624309572 Delta=-5.94D-04 + NORM(A)= 0.10493496D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.6809329D-05 conv= 1.00D-05. + RLE energy= -0.0514025154 + DE(Corr)= -0.51400665E-01 E(CORR)= -14.624275927 Delta= 3.36D-05 + NORM(A)= 0.10493595D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.6431725D-06 conv= 1.00D-05. + RLE energy= -0.0514022930 + DE(Corr)= -0.51402404E-01 E(CORR)= -14.624277666 Delta=-1.74D-06 + NORM(A)= 0.10493591D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.2432116D-06 conv= 1.00D-05. + RLE energy= -0.0514022901 + DE(Corr)= -0.51402292E-01 E(CORR)= -14.624277554 Delta= 1.12D-07 + NORM(A)= 0.10493591D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.8597883D-07 conv= 1.00D-05. + RLE energy= -0.0514022889 + DE(Corr)= -0.51402292E-01 E(CORR)= -14.624277554 Delta=-5.99D-11 + NORM(A)= 0.10493591D+01 + CI/CC converged in 11 iterations to DelEn=-5.99D-11 Conv= 1.00D-07 ErrA1= 2.86D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 7 7 -0.104683D+00 + ABAB 2 2 9 9 -0.104683D+00 + ABAB 2 2 8 8 -0.104683D+00 + Largest amplitude= 1.05D-01 + Time for triples= 20.64 seconds. + T4(CCSD)= -0.24404629D-03 + T5(CCSD)= 0.32857532D-05 + CCSD(T)= -0.14624518314D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:13:50 2019, MaxMem= 33554432 cpu: 22.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) + (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (EG) (EG) + (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (T2G) + (T2G) (EG) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) + (?A) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73268 -0.30928 + Alpha virt. eigenvalues -- 0.02143 0.02143 0.02143 0.03924 0.07152 + Alpha virt. eigenvalues -- 0.07152 0.07152 0.12770 0.12770 0.12770 + Alpha virt. eigenvalues -- 0.12770 0.12770 0.27834 0.28083 0.28083 + Alpha virt. eigenvalues -- 0.28083 0.42328 0.42328 0.42328 0.42328 + Alpha virt. eigenvalues -- 0.42328 0.42328 0.42328 0.53486 0.53486 + Alpha virt. eigenvalues -- 0.53486 0.53486 0.53486 1.02474 1.02474 + Alpha virt. eigenvalues -- 1.02474 1.43747 1.43747 1.43747 1.43747 + Alpha virt. eigenvalues -- 1.43747 1.46761 1.46761 1.46761 1.46761 + Alpha virt. eigenvalues -- 1.46761 1.46761 1.46761 1.75719 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -4.73268 -0.30928 0.02143 0.02143 0.02143 + 1 1 Be 1S 0.99209 -0.18080 0.00000 0.00000 0.00000 + 2 2S -0.00758 0.54418 0.00000 0.00000 0.00000 + 3 3S 0.01836 0.22808 0.00000 0.00000 0.00000 + 4 4S 0.00316 0.31485 0.00000 0.00000 0.00000 + 5 5S -0.00083 0.00267 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.06232 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.06232 + 8 6PZ 0.00000 0.00000 0.00000 0.06232 0.00000 + 9 7PX 0.00000 0.00000 0.14005 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.14005 + 11 7PZ 0.00000 0.00000 0.00000 0.14005 0.00000 + 12 8PX 0.00000 0.00000 0.05983 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.05983 + 14 8PZ 0.00000 0.00000 0.00000 0.05983 0.00000 + 15 9PX 0.00000 0.00000 0.90974 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.90974 + 17 9PZ 0.00000 0.00000 0.00000 0.90974 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.03924 0.07152 0.07152 0.07152 0.12770 + 1 1 Be 1S 0.06545 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00613 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.03106 0.00000 0.00000 0.00000 0.00000 + 4 4S -1.28660 0.00000 0.00000 0.00000 0.00000 + 5 5S 1.82047 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.17757 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.17757 0.00000 + 8 6PZ 0.00000 0.17757 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.12504 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.12504 0.00000 + 11 7PZ 0.00000 0.12504 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.98034 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.98034 0.00000 + 14 8PZ 0.00000 0.98034 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 -0.77999 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 -0.77999 0.00000 + 17 9PZ 0.00000 -0.77999 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.01711 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.05854 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.02942 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.10063 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.28883 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.98802 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V + Eigenvalues -- 0.12770 0.12770 0.12770 0.12770 0.27834 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.02225 + 2 2S 0.00000 0.00000 0.00000 0.00000 -1.50324 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.61366 + 4 4S 0.00000 0.00000 0.00000 0.00000 3.19852 + 5 5S 0.00000 0.00000 0.00000 0.00000 -1.42415 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.05854 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.06099 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.06099 0.00000 + 21 10D+2 0.01711 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.06099 0.00000 0.00000 0.00000 + 23 11D 0 -0.10063 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 -0.10484 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.10484 0.00000 + 26 11D+2 -0.02942 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 -0.10484 0.00000 0.00000 0.00000 + 28 12D 0 0.98802 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 1.02937 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 1.02937 0.00000 + 31 12D+2 0.28883 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 1.02937 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T1U)--V (T1U)--V (T1U)--V (A2U)--V V + Eigenvalues -- 0.28083 0.28083 0.28083 0.42328 0.42328 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX -0.20080 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 -0.20080 0.00000 0.00000 + 8 6PZ 0.00000 -0.20080 0.00000 0.00000 0.00000 + 9 7PX -1.25348 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 -1.25348 0.00000 0.00000 + 11 7PZ 0.00000 -1.25348 0.00000 0.00000 0.00000 + 12 8PX 1.44371 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 1.44371 0.00000 0.00000 + 14 8PZ 0.00000 1.44371 0.00000 0.00000 0.00000 + 15 9PX -0.43800 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.43800 0.00000 0.00000 + 17 9PZ 0.00000 -0.43800 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.10171 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 -0.10394 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.02141 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 1.02335 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 1.04578 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.21541 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.42328 0.42328 0.42328 0.42328 0.42328 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.06723 0.00000 0.00000 -0.07927 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02141 + 35 13F-1 0.00000 0.05173 -0.09015 0.00000 0.00000 + 36 13F+2 -0.07927 0.00000 0.00000 0.06723 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.10171 + 39 13F-3 0.00000 -0.09015 -0.05173 0.00000 0.00000 + 40 14F 0 0.67641 0.00000 0.00000 0.79757 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.21541 + 42 14F-1 0.00000 -0.52050 0.90704 0.00000 0.00000 + 43 14F+2 0.79757 0.00000 0.00000 -0.67641 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 1.02335 + 46 14F-3 0.00000 0.90704 0.52050 0.00000 0.00000 + 26 27 28 29 30 + (EG)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.53486 0.53486 0.53486 0.53486 0.53486 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.20783 -0.26065 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 -0.33336 0.00000 + 20 10D-1 0.00000 0.00000 -0.33336 0.00000 0.00000 + 21 10D+2 -0.26065 0.20783 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.33336 + 23 11D 0 0.85476 1.07198 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 1.37104 0.00000 + 25 11D-1 0.00000 0.00000 1.37104 0.00000 0.00000 + 26 11D+2 1.07198 -0.85476 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 1.37104 + 28 12D 0 -0.27022 -0.33889 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 -0.43344 0.00000 + 30 12D-1 0.00000 0.00000 -0.43344 0.00000 0.00000 + 31 12D+2 -0.33889 0.27022 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.43344 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 1.02474 1.02474 1.02474 1.43747 1.43747 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX -1.38264 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 -1.38264 0.00000 0.00000 + 8 6PZ 0.00000 -1.38264 0.00000 0.00000 0.00000 + 9 7PX 1.61358 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 1.61358 0.00000 0.00000 + 11 7PZ 0.00000 1.61358 0.00000 0.00000 0.00000 + 12 8PX -0.82985 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 -0.82985 0.00000 0.00000 + 14 8PZ 0.00000 -0.82985 0.00000 0.00000 0.00000 + 15 9PX 0.20463 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.20463 0.00000 0.00000 + 17 9PZ 0.00000 0.20463 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.13281 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 1.85427 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 1.84951 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.10611 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -1.48152 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 -1.47772 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.01744 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.24353 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.24290 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T2G)--V (EG)--V (T2G)--V V (A2U)--V + Eigenvalues -- 1.43747 1.43747 1.43747 1.46761 1.46761 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 1.84951 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 1.85427 0.00000 0.00000 + 21 10D+2 0.00000 -0.13281 0.00000 0.00000 0.00000 + 22 10D-2 1.85427 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -1.47772 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -1.48152 0.00000 0.00000 + 26 11D+2 0.00000 0.10611 0.00000 0.00000 0.00000 + 27 11D-2 -1.48152 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.24290 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.24353 0.00000 0.00000 + 31 12D+2 0.00000 -0.01744 0.00000 0.00000 0.00000 + 32 12D-2 0.24353 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 1.09245 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 1.13551 + 38 13F+3 0.00000 0.00000 0.00000 -0.30975 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 -0.43722 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.45446 + 45 14F+3 0.00000 0.00000 0.00000 0.12397 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.46761 1.46761 1.46761 1.46761 1.46761 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 1.01011 0.51870 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.30975 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.98484 -0.56522 + 36 13F+2 -0.51870 1.01011 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 1.09245 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.56522 0.98484 + 40 14F 0 -0.40427 -0.20760 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 -0.12397 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 -0.39416 0.22622 + 43 14F+2 0.20760 -0.40427 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 -0.43722 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 -0.22622 -0.39416 + 46 + (A1G)--V + Eigenvalues -- 1.75719 + 1 1 Be 1S 1.21053 + 2 2S 4.19208 + 3 3S -2.52154 + 4 4S -3.21881 + 5 5S 1.08463 + 6 6PX 0.00000 + 7 6PY 0.00000 + 8 6PZ 0.00000 + 9 7PX 0.00000 + 10 7PY 0.00000 + 11 7PZ 0.00000 + 12 8PX 0.00000 + 13 8PY 0.00000 + 14 8PZ 0.00000 + 15 9PX 0.00000 + 16 9PY 0.00000 + 17 9PZ 0.00000 + 18 10D 0 0.00000 + 19 10D+1 0.00000 + 20 10D-1 0.00000 + 21 10D+2 0.00000 + 22 10D-2 0.00000 + 23 11D 0 0.00000 + 24 11D+1 0.00000 + 25 11D-1 0.00000 + 26 11D+2 0.00000 + 27 11D-2 0.00000 + 28 12D 0 0.00000 + 29 12D+1 0.00000 + 30 12D-1 0.00000 + 31 12D+2 0.00000 + 32 12D-2 0.00000 + 33 13F 0 0.00000 + 34 13F+1 0.00000 + 35 13F-1 0.00000 + 36 13F+2 0.00000 + 37 13F-2 0.00000 + 38 13F+3 0.00000 + 39 13F-3 0.00000 + 40 14F 0 0.00000 + 41 14F+1 0.00000 + 42 14F-1 0.00000 + 43 14F+2 0.00000 + 44 14F-2 0.00000 + 45 14F+3 0.00000 + 46 14F-3 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.01692 + 2 2S -0.10591 0.29619 + 3 3S -0.02302 0.12398 0.05236 + 4 4S -0.05379 0.17131 0.07187 0.09914 + 5 5S -0.00130 0.00146 0.00059 0.00084 0.00001 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.01692 + 2 2S -0.10591 0.29619 + 3 3S -0.02302 0.12398 0.05236 + 4 4S -0.05379 0.17131 0.07187 0.09914 + 5 5S -0.00130 0.00146 0.00059 0.00084 0.00001 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.03385 + 2 2S -0.01211 0.59238 + 3 3S -0.01983 0.19618 0.10472 + 4 4S -0.01444 0.29693 0.08534 0.19828 + 5 5S -0.00017 0.00167 0.00040 0.00142 0.00002 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.98728 0.99364 0.99364 0.00000 + 2 2S 1.07505 0.53753 0.53753 0.00000 + 3 3S 0.36681 0.18340 0.18340 0.00000 + 4 4S 0.56752 0.28376 0.28376 0.00000 + 5 5S 0.00333 0.00167 0.00167 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.3260 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7680 YY= -7.7680 ZZ= -7.7680 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.4024 YYYY= -20.4024 ZZZZ= -20.4024 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.8008 XXZZ= -6.8008 YYZZ= -6.8008 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363273551408D+01 KE= 1.457090516290D+01 + Symmetry AG KE= 1.457090516290D+01 + Symmetry B1G KE= 1.045144660629D-61 + Symmetry B2G KE= 7.677309162379D-62 + Symmetry B3G KE= 1.293174031498D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732684 6.784429 + 2 (A1G)--O -0.309276 0.501023 + 3 (T1U)--V 0.021431 0.053147 + 4 (T1U)--V 0.021431 0.053147 + 5 (T1U)--V 0.021431 0.053147 + 6 (A1G)--V 0.039236 0.076459 + 7 (T1U)--V 0.071517 0.212683 + 8 (T1U)--V 0.071517 0.212683 + 9 (T1U)--V 0.071517 0.212683 + 10 (EG)--V 0.127700 0.134535 + 11 (EG)--V 0.127700 0.134535 + 12 (T2G)--V 0.127700 0.134535 + 13 (T2G)--V 0.127700 0.134535 + 14 (T2G)--V 0.127700 0.134535 + 15 (A1G)--V 0.278336 0.549644 + 16 (T1U)--V 0.280833 0.529847 + 17 (T1U)--V 0.280833 0.529847 + 18 (T1U)--V 0.280833 0.529847 + 19 (A2U)--V 0.423280 0.438661 + 20 V 0.423280 0.438661 + 21 V 0.423280 0.438661 + 22 V 0.423280 0.438661 + 23 V 0.423280 0.438661 + 24 V 0.423280 0.438661 + 25 V 0.423280 0.438661 + 26 (EG)--V 0.534865 0.622595 + 27 (EG)--V 0.534865 0.622595 + 28 (T2G)--V 0.534865 0.622595 + 29 (T2G)--V 0.534865 0.622595 + 30 (T2G)--V 0.534865 0.622595 + 31 (T1U)--V 1.024743 1.970919 + 32 (T1U)--V 1.024743 1.970919 + 33 (T1U)--V 1.024743 1.970919 + 34 (EG)--V 1.437474 1.762020 + 35 (T2G)--V 1.437474 1.762020 + 36 (T2G)--V 1.437474 1.762020 + 37 (EG)--V 1.437474 1.762020 + 38 (T2G)--V 1.437474 1.762020 + 39 V 1.467612 1.636356 + 40 (A2U)--V 1.467612 1.636356 + 41 V 1.467612 1.636356 + 42 V 1.467612 1.636356 + 43 V 1.467612 1.636356 + 44 V 1.467612 1.636356 + 45 V 1.467612 1.636356 + 46 (A1G)--V 1.757186 5.363653 + Total kinetic energy from orbitals= 1.457090516290D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:13:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Be1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + \\G2\\0,1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5728753\MP2= + -14.6072047\MP3=-14.6161386\PUHF=-14.5728753\PMP2-0=-14.6072047\MP4SDQ + =-14.6202217\CCSD=-14.6242776\CCSD(T)=-14.6245183\RMSD=2.011e-09\PG=OH + [O(Be1)]\\@ + + + LORD, MAN... WERE YE BUT WHYLES WHERE I AM, + THE GENTILES YE WAD NE'ER ENVY 'EM. + IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, + THRO' WINTER'S CAULD OR SIMMER'S HEAT... + THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, + AND FILL AULD AGE WITH GRIPS AN' GRANES... + + BUT HUMAN BODIES ARE SIC FOOLS + FOR A' THEIR COLLEGES AND SCHOOLS, + THAT WHEN NAE REAL ILLS PERPLEX THEM, + THEY MAK ENOW THEMSELVES TO VEX THEM, + AN' AYE THE LESS THEY HAE TO STURT THEM, + IN LIKE PROPORTION LESS WILL HURT THEM.... + + (ROBERT BURNS 'THE TWA DOGS') + Job cpu time: 0 days 0 hours 0 minutes 25.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:13:51 2019. diff --git a/G09/Small_core/Atoms/avtz/C.g09_zmat b/G09/Small_core/Atoms/avtz/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Small_core/Atoms/avtz/C.inp b/G09/Small_core/Atoms/avtz/C.inp new file mode 100644 index 0000000..f5e815e --- /dev/null +++ b/G09/Small_core/Atoms/avtz/C.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Small_core/Atoms/avtz/C.out b/G09/Small_core/Atoms/avtz/C.out new file mode 100644 index 0000000..a8f2f06 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/C.out @@ -0,0 +1,2059 @@ + Entering Gaussian System, Link 0=g09 + Input=C.inp + Output=C.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34054.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34055. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:13:51 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 12 + AtmWgt= 12.0000000 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 6.0000000 + Leave Link 101 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry C(3) + Framework group OH[O(C)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 30 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.2680000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 72 primitive gaussians, 55 cartesian basis functions + 4 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 8.43D-02 NBF= 11 3 3 3 2 8 8 8 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 + Leave Link 302 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.57D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -37.5353383727864 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) + (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) + (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) + (T1U) (A1G) + Leave Link 401 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2573764. + IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 + LenX= 33365414 LenY= 33361948 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -37.6753440367335 + DIIS: error= 5.62D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -37.6753440367335 IErMin= 1 ErrMin= 5.62D-02 + ErrMax= 5.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.98D-02 + IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.141 Goal= None Shift= 0.000 + GapD= 0.141 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.08D-03 MaxDP=6.02D-02 OVMax= 1.20D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6789524102946 Delta-E= -0.003608373561 Rises=F Damp=T + DIIS: error= 2.81D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -37.6789524102946 IErMin= 2 ErrMin= 2.81D-02 + ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 3.98D-02 + IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 + Coeff-Com: -0.598D+00 0.160D+01 + Coeff-En: 0.251D+00 0.749D+00 + Coeff: -0.359D+00 0.136D+01 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=4.17D-03 MaxDP=8.61D-02 DE=-3.61D-03 OVMax= 1.98D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6694379589739 Delta-E= 0.009514451321 Rises=F Damp=F + DIIS: error= 2.59D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -37.6789524102946 IErMin= 3 ErrMin= 2.59D-02 + ErrMax= 2.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-03 BMatP= 1.02D-02 + IDIUse=3 WtCom= 7.41D-01 WtEn= 2.59D-01 + Coeff-Com: -0.525D+00 0.100D+01 0.522D+00 + Coeff-En: 0.000D+00 0.688D+00 0.312D+00 + Coeff: -0.389D+00 0.921D+00 0.468D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.82D-03 MaxDP=5.86D-02 DE= 9.51D-03 OVMax= 1.05D-01 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6852626739761 Delta-E= -0.015824715002 Rises=F Damp=F + DIIS: error= 7.71D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -37.6852626739761 IErMin= 4 ErrMin= 7.71D-03 + ErrMax= 7.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-04 BMatP= 7.40D-03 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.71D-02 + Coeff-Com: -0.315D+00 0.598D+00 0.159D+00 0.558D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.291D+00 0.552D+00 0.147D+00 0.592D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.87D-04 MaxDP=1.02D-02 DE=-1.58D-02 OVMax= 1.97D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6863203394665 Delta-E= -0.001057665490 Rises=F Damp=F + DIIS: error= 4.57D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -37.6863203394665 IErMin= 5 ErrMin= 4.57D-03 + ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 6.27D-04 + IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02 + Coeff-Com: -0.131D+00 0.254D+00 0.127D+00-0.941D+00 0.169D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.125D+00 0.242D+00 0.121D+00-0.898D+00 0.166D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.06D-04 MaxDP=5.92D-03 DE=-1.06D-03 OVMax= 1.31D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867120384864 Delta-E= -0.000391699020 Rises=F Damp=F + DIIS: error= 2.18D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -37.6867120384864 IErMin= 6 ErrMin= 2.18D-03 + ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 2.05D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 + Coeff-Com: 0.796D-01-0.146D+00-0.934D-01 0.250D+00-0.154D+01 0.245D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.778D-01-0.143D+00-0.913D-01 0.245D+00-0.151D+01 0.242D+01 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=5.64D-04 MaxDP=1.21D-02 DE=-3.92D-04 OVMax= 2.27D-02 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867647961385 Delta-E= -0.000052757652 Rises=F Damp=F + DIIS: error= 1.55D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -37.6867647961385 IErMin= 7 ErrMin= 1.55D-03 + ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 4.74D-05 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 + Coeff-Com: 0.748D-02-0.146D-01-0.473D-02 0.137D+00-0.415D+00 0.738D+00 + Coeff-Com: 0.552D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.419D+00 + Coeff-En: 0.581D+00 + Coeff: 0.737D-02-0.144D-01-0.466D-02 0.134D+00-0.408D+00 0.733D+00 + Coeff: 0.553D+00 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=2.37D-04 MaxDP=5.15D-03 DE=-5.28D-05 OVMax= 9.21D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6868364011467 Delta-E= -0.000071605008 Rises=F Damp=F + DIIS: error= 1.19D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -37.6868364011467 IErMin= 8 ErrMin= 1.19D-04 + ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 2.66D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 + Coeff-Com: 0.259D-03-0.674D-03 0.115D-02 0.751D-02 0.148D-01 0.153D-03 + Coeff-Com: 0.330D-01 0.944D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.258D-03-0.673D-03 0.115D-02 0.751D-02 0.148D-01 0.153D-03 + Coeff: 0.329D-01 0.944D+00 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=3.55D-04 DE=-7.16D-05 OVMax= 6.94D-04 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6868367453718 Delta-E= -0.000000344225 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -37.6868367453718 IErMin= 9 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-03 0.204D-03-0.216D-04 0.312D-02-0.117D-01 0.138D-01 + Coeff-Com: 0.309D-01-0.414D+00 0.138D+01 + Coeff: -0.109D-03 0.204D-03-0.216D-04 0.312D-02-0.117D-01 0.138D-01 + Coeff: 0.309D-01-0.414D+00 0.138D+01 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=7.49D-07 MaxDP=1.61D-05 DE=-3.44D-07 OVMax= 1.55D-05 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6868367458602 Delta-E= -0.000000000488 Rises=F Damp=F + DIIS: error= 2.00D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -37.6868367458602 IErMin=10 ErrMin= 2.00D-06 + ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 2.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.849D-05-0.164D-04 0.212D-04-0.468D-03 0.180D-02-0.240D-02 + Coeff-Com: -0.410D-02 0.722D-01-0.260D+00 0.119D+01 + Coeff: 0.849D-05-0.164D-04 0.212D-04-0.468D-03 0.180D-02-0.240D-02 + Coeff: -0.410D-02 0.722D-01-0.260D+00 0.119D+01 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=6.97D-06 DE=-4.88D-10 OVMax= 1.30D-05 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6868367459737 Delta-E= -0.000000000114 Rises=F Damp=F + DIIS: error= 1.21D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -37.6868367459737 IErMin=11 ErrMin= 1.21D-07 + ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 4.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D-05-0.251D-05-0.112D-05 0.139D-05 0.361D-04 0.157D-04 + Coeff-Com: -0.108D-03 0.154D-02-0.487D-02-0.352D-01 0.104D+01 + Coeff: 0.127D-05-0.251D-05-0.112D-05 0.139D-05 0.361D-04 0.157D-04 + Coeff: -0.108D-03 0.154D-02-0.487D-02-0.352D-01 0.104D+01 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=2.73D-07 DE=-1.14D-10 OVMax= 5.63D-07 + + Cycle 12 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6868367459741 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.23D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -37.6868367459741 IErMin=12 ErrMin= 2.23D-08 + ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-15 BMatP= 1.45D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.797D-07-0.157D-06 0.744D-07 0.175D-05-0.758D-05 0.862D-05 + Coeff-Com: 0.110D-04-0.120D-03 0.301D-03 0.453D-02-0.139D+00 0.113D+01 + Coeff: 0.797D-07-0.157D-06 0.744D-07 0.175D-05-0.758D-05 0.862D-05 + Coeff: 0.110D-04-0.120D-03 0.301D-03 0.453D-02-0.139D+00 0.113D+01 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=3.10D-09 MaxDP=6.65D-08 DE=-3.77D-13 OVMax= 1.26D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -37.6868367460 A.U. after 12 cycles + NFock= 12 Conv=0.31D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.767784489090D+01 PE=-8.811921278440D+01 EE= 1.275453114753D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 14:13:54 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 4 NBE= 2 NFC= 0 NFV= 0 + NROrb= 46 NOA= 4 NOB= 2 NVA= 42 NVB= 44 + Singles contribution to E2= -0.3295654210D-02 + Leave Link 801 at Fri Apr 5 14:13:54 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33294309 + LASXX= 23241 LTotXX= 23241 LenRXX= 23241 + LTotAB= 25697 MaxLAS= 283360 LenRXY= 283360 + NonZer= 310408 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1224105 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33294309 + LASXX= 12201 LTotXX= 12201 LenRXX= 141680 + LTotAB= 11100 MaxLAS= 141680 LenRXY= 11100 + NonZer= 155204 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 873676 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4504884969D-02 E2= -0.1417211140D-01 + alpha-beta T2 = 0.2224182022D-01 E2= -0.6418223633D-01 + beta-beta T2 = 0.1700825763D-04 E2= -0.2489759950D-03 + ANorm= 0.1014314437D+01 + E2 = -0.8189897793D-01 EUMP2 = -0.37768735723909D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.37686836746D+02 E(PMP2)= -0.37768735724D+02 + Leave Link 804 at Fri Apr 5 14:13:56 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.17114986D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1364054D-02 conv= 1.00D-05. + RLE energy= -0.0801744878 + E3= -0.15386983D-01 EROMP3= -0.37784122707D+02 + E4(SDQ)= -0.32005423D-02 ROMP4(SDQ)= -0.37787323249D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.80135200E-01 E(Corr)= -37.766971946 + NORM(A)= 0.10134975D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0188343D-01 conv= 1.00D-05. + RLE energy= -0.0817878471 + DE(Corr)= -0.95125240E-01 E(CORR)= -37.781961986 Delta=-1.50D-02 + NORM(A)= 0.10142366D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.4659456D-02 conv= 1.00D-05. + RLE energy= -0.1159941242 + DE(Corr)= -0.95560637E-01 E(CORR)= -37.782397383 Delta=-4.35D-04 + NORM(A)= 0.10396600D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.9561815D-02 conv= 1.00D-05. + RLE energy= -0.1034380059 + DE(Corr)= -0.10563117 E(CORR)= -37.792467913 Delta=-1.01D-02 + NORM(A)= 0.10289283D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.2749750D-03 conv= 1.00D-05. + RLE energy= -0.1011868267 + DE(Corr)= -0.10225982 E(CORR)= -37.789096570 Delta= 3.37D-03 + NORM(A)= 0.10271771D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.9948518D-03 conv= 1.00D-05. + RLE energy= -0.1018131008 + DE(Corr)= -0.10162348 E(CORR)= -37.788460229 Delta= 6.36D-04 + NORM(A)= 0.10276872D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0981070D-04 conv= 1.00D-05. + RLE energy= -0.1018051022 + DE(Corr)= -0.10180981 E(CORR)= -37.788646554 Delta=-1.86D-04 + NORM(A)= 0.10276779D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.8694497D-05 conv= 1.00D-05. + RLE energy= -0.1018079040 + DE(Corr)= -0.10180644 E(CORR)= -37.788643186 Delta= 3.37D-06 + NORM(A)= 0.10276809D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.5738531D-06 conv= 1.00D-05. + RLE energy= -0.1018073818 + DE(Corr)= -0.10180751 E(CORR)= -37.788644258 Delta=-1.07D-06 + NORM(A)= 0.10276805D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.7728248D-06 conv= 1.00D-05. + RLE energy= -0.1018073655 + DE(Corr)= -0.10180737 E(CORR)= -37.788644120 Delta= 1.37D-07 + NORM(A)= 0.10276805D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.6350386D-07 conv= 1.00D-05. + RLE energy= -0.1018073592 + DE(Corr)= -0.10180736 E(CORR)= -37.788644109 Delta= 1.11D-08 + NORM(A)= 0.10276804D+01 + CI/CC converged in 11 iterations to DelEn= 1.11D-08 Conv= 1.00D-07 ErrA1= 5.64D-07 Conv= 1.00D-05 + Largest amplitude= 7.07D-02 + Time for triples= 25.89 seconds. + T4(CCSD)= -0.23888031D-02 + T5(CCSD)= -0.15648466D-04 + CCSD(T)= -0.37791048561D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:17:28 2019, MaxMem= 33554432 cpu: 29.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) + Virtual (?A) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) + (?B) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) + (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) + (?A) (?A) (EG) (T2G) (T2G) (EG) (T2G) (?A) (?A) + (?A) (?A) (A2U) (?A) (?A) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.34826 -0.82105 -0.43325 -0.43325 + Alpha virt. eigenvalues -- 0.01204 0.09447 0.09662 0.09662 0.12200 + Alpha virt. eigenvalues -- 0.30299 0.30311 0.30311 0.30397 0.30397 + Alpha virt. eigenvalues -- 0.53094 0.53094 0.58143 0.72700 1.01965 + Alpha virt. eigenvalues -- 1.01965 1.03151 1.03151 1.03586 1.07901 + Alpha virt. eigenvalues -- 1.08066 1.08066 1.08566 1.08566 1.09410 + Alpha virt. eigenvalues -- 1.09410 2.33738 2.33738 2.36992 3.37939 + Alpha virt. eigenvalues -- 3.37939 3.38270 3.38270 3.38392 3.43094 + Alpha virt. eigenvalues -- 3.43369 3.43369 3.44194 3.44194 3.45578 + Alpha virt. eigenvalues -- 3.45578 4.62755 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O V + Eigenvalues -- -11.34826 -0.82105 -0.43325 -0.43325 0.01204 + 1 1 C 1S 0.97976 -0.20834 0.00000 0.00000 0.00000 + 2 2S -0.00957 0.56041 0.00000 0.00000 0.00000 + 3 3S 0.03947 0.14047 0.00000 0.00000 0.00000 + 4 4S 0.00342 0.38853 0.00000 0.00000 0.00000 + 5 5S -0.00096 0.00608 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.19191 + 7 6PY 0.00000 0.00000 0.00000 0.35521 0.00000 + 8 6PZ 0.00000 0.00000 0.35521 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.29384 + 10 7PY 0.00000 0.00000 0.00000 0.50348 0.00000 + 11 7PZ 0.00000 0.00000 0.50348 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.28099 + 13 8PY 0.00000 0.00000 0.00000 0.33383 0.00000 + 14 8PZ 0.00000 0.00000 0.33383 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.55272 + 16 9PY 0.00000 0.00000 0.00000 0.01496 0.00000 + 17 9PZ 0.00000 0.00000 0.01496 0.00000 0.00000 + 18 10D 0 0.00013 0.00041 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00023 -0.00070 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00012 0.00112 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00021 -0.00194 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00002 0.00175 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00003 -0.00303 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00082 + 35 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 36 13F+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00106 + 39 13F-3 0.00000 0.00000 0.00000 0.00005 0.00000 + 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00333 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00429 + 46 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.09447 0.09662 0.09662 0.12200 0.30299 + 1 1 C 1S 0.07584 0.00000 0.00000 0.00000 -0.00323 + 2 2S -0.03424 0.00000 0.00000 0.00000 -0.01240 + 3 3S -0.04036 0.00000 0.00000 0.00000 0.00005 + 4 4S -1.07195 0.00000 0.00000 0.00000 0.05418 + 5 5S 1.64549 0.00000 0.00000 0.00000 -0.05160 + 6 6PX 0.00000 0.00000 0.00000 -0.20097 0.00000 + 7 6PY 0.00000 0.00000 -0.08659 0.00000 0.00000 + 8 6PZ 0.00000 -0.08659 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.18865 0.00000 + 10 7PY 0.00000 0.00000 -0.03571 0.00000 0.00000 + 11 7PZ 0.00000 -0.03571 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -0.77404 0.00000 + 13 8PY 0.00000 0.00000 -0.46168 0.00000 0.00000 + 14 8PZ 0.00000 -0.46168 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 1.12000 0.00000 + 16 9PY 0.00000 0.00000 1.22246 0.00000 0.00000 + 17 9PZ 0.00000 1.22246 0.00000 0.00000 0.00000 + 18 10D 0 -0.00036 0.00000 0.00000 0.00000 -0.01857 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00063 0.00000 0.00000 0.00000 0.03216 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00246 0.00000 0.00000 0.00000 0.06069 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00426 0.00000 0.00000 0.00000 -0.10512 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.01364 0.00000 0.00000 0.00000 -0.53053 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.02362 0.00000 0.00000 0.00000 0.91890 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00064 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00130 0.00000 + 35 13F-1 0.00000 0.00000 0.00026 0.00000 0.00000 + 36 13F+2 0.00000 -0.00083 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 -0.00168 0.00000 + 39 13F-3 0.00000 0.00000 -0.00102 0.00000 0.00000 + 40 14F 0 0.00000 -0.00076 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00144 0.00000 + 42 14F-1 0.00000 0.00000 -0.00031 0.00000 0.00000 + 43 14F+2 0.00000 0.00098 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 -0.00186 0.00000 + 46 14F-3 0.00000 0.00000 0.00120 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (T2G)--V V V + Eigenvalues -- 0.30311 0.30311 0.30397 0.30397 0.53094 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.22180 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.90503 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 1.66376 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.66540 + 18 10D 0 0.00000 0.00000 0.00000 0.03439 0.00000 + 19 10D+1 0.03782 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.03971 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.01985 0.00000 + 22 10D-2 0.00000 0.03782 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.09977 0.00000 + 24 11D+1 -0.11992 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.11520 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 -0.05760 0.00000 + 27 11D-2 0.00000 -0.11992 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.91622 0.00000 + 29 12D+1 1.06059 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 1.05796 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.52898 0.00000 + 32 12D-2 0.00000 1.06059 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00317 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00409 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00957 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.01236 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V (T2G)--V + Eigenvalues -- 0.53094 0.58143 0.72700 1.01965 1.01965 + 1 1 C 1S 0.00000 0.00000 0.02763 0.00200 0.00000 + 2 2S 0.00000 0.00000 -1.61176 0.04812 0.00000 + 3 3S 0.00000 0.00000 -0.35543 0.00340 0.00000 + 4 4S 0.00000 0.00000 2.83414 -0.07468 0.00000 + 5 5S 0.00000 0.00000 -1.20845 0.03380 0.00000 + 6 6PX 0.00000 -0.26652 0.00000 0.00000 0.00000 + 7 6PY -0.22180 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 -1.02138 0.00000 0.00000 0.00000 + 10 7PY -0.90503 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 1.56056 0.00000 0.00000 0.00000 + 13 8PY 1.66376 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 -0.61625 0.00000 0.00000 0.00000 + 16 9PY -0.66540 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00289 0.01073 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01989 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.00501 -0.01859 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.01714 -0.61563 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.23075 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.02968 1.06629 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.01275 0.31217 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.62612 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 -0.02208 -0.54070 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00438 0.00000 0.00000 0.00000 + 35 13F-1 0.00129 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 -0.00565 0.00000 0.00000 0.00000 + 39 13F-3 -0.00500 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 -0.01100 0.00000 0.00000 0.00000 + 42 14F-1 -0.00391 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.01420 0.00000 0.00000 0.00000 + 46 14F-3 0.01513 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T2G)--V V (T2G)--V V V + Eigenvalues -- 1.03151 1.03151 1.03586 1.07901 1.08066 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.00197 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00032 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.01734 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.01603 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -0.02967 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.02379 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.01020 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00854 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 -0.01285 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 -0.01484 0.00000 0.00000 + 21 10D+2 0.00000 -0.00742 0.00000 0.00000 0.00000 + 22 10D-2 -0.01989 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 1.06333 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 1.22783 0.00000 0.00000 + 26 11D+2 0.00000 0.61391 0.00000 0.00000 0.00000 + 27 11D-2 1.23075 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 -0.54568 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 -0.63010 0.00000 0.00000 + 31 12D+2 0.00000 -0.31505 0.00000 0.00000 0.00000 + 32 12D-2 -0.62612 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.08231 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.03362 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 -0.10626 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.13022 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 -0.65423 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.26711 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.84461 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 1.03451 + 26 27 28 29 30 + V (A2U)--V V V V + Eigenvalues -- 1.08066 1.08566 1.08566 1.09410 1.09410 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00032 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.01603 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.02379 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00854 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.08236 0.00000 0.00000 -0.10683 0.00000 + 34 13F+1 0.00000 0.00000 -0.10655 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.13084 + 36 13F+2 -0.10633 0.00000 0.00000 -0.08275 0.00000 + 37 13F-2 0.00000 -0.13478 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 -0.08254 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.03378 + 40 14F 0 -0.65428 0.00000 0.00000 0.84498 0.00000 + 41 14F+1 0.00000 0.00000 0.84485 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 1.03489 + 43 14F+2 0.84468 0.00000 0.00000 0.65452 0.00000 + 44 14F-2 0.00000 1.06866 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.65442 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.26721 + 31 32 33 34 35 + V V V (EG)--V (T2G)--V + Eigenvalues -- 2.33738 2.33738 2.36992 3.37939 3.37939 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00081 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00460 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.00255 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.01042 0.00000 + 5 5S 0.00000 0.00000 0.00000 -0.00423 0.00000 + 6 6PX 0.00000 0.00000 -1.29814 0.00000 0.00000 + 7 6PY -1.28474 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 -1.28474 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 1.56543 0.00000 0.00000 + 10 7PY 1.59438 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 1.59438 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 -0.86160 0.00000 0.00000 + 13 8PY -0.87377 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 -0.87377 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.26844 0.00000 0.00000 + 16 9PY 0.27267 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.27267 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 -0.61060 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 1.22122 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 1.05759 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.40581 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.81334 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 -0.70288 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 -0.14139 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.28310 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.24489 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 -0.00549 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 -0.00645 0.00000 0.00000 + 35 13F-1 -0.00224 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00709 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00832 0.00000 0.00000 + 39 13F-3 0.00869 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00412 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00489 0.00000 0.00000 + 42 14F-1 0.00168 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 -0.00533 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 -0.00632 0.00000 0.00000 + 46 14F-3 -0.00652 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T2G)--V (EG)--V (T2G)--V V V + Eigenvalues -- 3.38270 3.38270 3.38392 3.43094 3.43369 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00904 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00855 + 9 7PX 0.00000 0.00000 0.00000 -0.01860 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01413 + 12 8PX 0.00000 0.00000 0.00000 0.01189 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.01065 + 15 9PX 0.00000 0.00000 0.00000 -0.00353 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00289 + 18 10D 0 0.00000 1.05762 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 1.22123 0.00000 0.00000 + 21 10D+2 0.00000 0.61062 0.00000 0.00000 0.00000 + 22 10D-2 1.22122 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.70878 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.81843 0.00000 0.00000 + 26 11D+2 0.00000 -0.40921 0.00000 0.00000 0.00000 + 27 11D-2 -0.81334 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.24603 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.28409 0.00000 0.00000 + 31 12D+2 0.00000 0.14204 0.00000 0.00000 0.00000 + 32 12D-2 0.28310 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.73219 + 34 13F+1 0.00000 0.00000 0.00000 -0.73218 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.94525 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.94524 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.33871 + 41 14F+1 0.00000 0.00000 0.00000 0.33874 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.43728 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 -0.43731 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V (A2U)--V V V + Eigenvalues -- 3.43369 3.44194 3.44194 3.45578 3.45578 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00855 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY -0.01413 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.01065 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY -0.00289 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.94523 + 34 13F+1 0.00000 0.94526 0.00000 0.00000 0.00000 + 35 13F-1 -0.29891 0.00000 0.00000 1.15766 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.73217 + 37 13F-2 0.00000 0.00000 1.19567 0.00000 0.00000 + 38 13F+3 0.00000 0.73219 0.00000 0.00000 0.00000 + 39 13F-3 1.15769 0.00000 0.00000 0.29891 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.43690 + 41 14F+1 0.00000 -0.43714 0.00000 0.00000 0.00000 + 42 14F-1 0.13828 0.00000 0.00000 -0.53509 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.33842 + 44 14F-2 0.00000 0.00000 -0.55295 0.00000 0.00000 + 45 14F+3 0.00000 -0.33861 0.00000 0.00000 0.00000 + 46 14F-3 -0.53555 0.00000 0.00000 -0.13816 0.00000 + 46 + (A1G)--V + Eigenvalues -- 4.62755 + 1 1 C 1S 1.25546 + 2 2S 3.41032 + 3 3S -2.53431 + 4 4S -2.27467 + 5 5S 0.74267 + 6 6PX 0.00000 + 7 6PY 0.00000 + 8 6PZ 0.00000 + 9 7PX 0.00000 + 10 7PY 0.00000 + 11 7PZ 0.00000 + 12 8PX 0.00000 + 13 8PY 0.00000 + 14 8PZ 0.00000 + 15 9PX 0.00000 + 16 9PY 0.00000 + 17 9PZ 0.00000 + 18 10D 0 0.00025 + 19 10D+1 0.00000 + 20 10D-1 0.00000 + 21 10D+2 -0.00044 + 22 10D-2 0.00000 + 23 11D 0 0.00120 + 24 11D+1 0.00000 + 25 11D-1 0.00000 + 26 11D+2 -0.00207 + 27 11D-2 0.00000 + 28 12D 0 -0.00092 + 29 12D+1 0.00000 + 30 12D-1 0.00000 + 31 12D+2 0.00160 + 32 12D-2 0.00000 + 33 13F 0 0.00000 + 34 13F+1 0.00000 + 35 13F-1 0.00000 + 36 13F+2 0.00000 + 37 13F-2 0.00000 + 38 13F+3 0.00000 + 39 13F-3 0.00000 + 40 14F 0 0.00000 + 41 14F+1 0.00000 + 42 14F-1 0.00000 + 43 14F+2 0.00000 + 44 14F-2 0.00000 + 45 14F+3 0.00000 + 46 14F-3 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.00333 + 2 2S -0.12613 0.31415 + 3 3S 0.00941 0.07834 0.02129 + 4 4S -0.07759 0.21770 0.05471 0.15097 + 5 5S -0.00221 0.00342 0.00082 0.00236 0.00004 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00004 0.00023 0.00006 0.00016 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00008 -0.00039 -0.00011 -0.00027 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00012 0.00063 0.00016 0.00044 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00020 -0.00109 -0.00028 -0.00076 -0.00001 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00038 0.00098 0.00025 0.00068 0.00001 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00066 -0.00170 -0.00042 -0.00118 -0.00002 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.12618 + 8 6PZ 0.00000 0.00000 0.12618 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.17884 0.00000 0.00000 0.25349 + 11 7PZ 0.00000 0.00000 0.17884 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.11858 0.00000 0.00000 0.16808 + 14 8PZ 0.00000 0.00000 0.11858 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00531 0.00000 0.00000 0.00753 + 17 9PZ 0.00000 0.00000 0.00531 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 36 13F+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00002 0.00000 0.00000 0.00003 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 11 12 13 14 15 + 11 7PZ 0.25349 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.11144 + 14 8PZ 0.16808 0.00000 0.00000 0.11144 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00499 0.00000 0.00000 + 17 9PZ 0.00753 0.00000 0.00000 0.00499 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.00002 0.00000 0.00000 -0.00001 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00002 0.00000 0.00000 0.00001 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00022 + 17 9PZ 0.00000 0.00022 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00001 0.00000 -0.00001 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00001 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.00333 + 2 2S -0.12613 0.31415 + 3 3S 0.00941 0.07834 0.02129 + 4 4S -0.07759 0.21770 0.05471 0.15097 + 5 5S -0.00221 0.00342 0.00082 0.00236 0.00004 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00004 0.00023 0.00006 0.00016 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00008 -0.00039 -0.00011 -0.00027 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00012 0.00063 0.00016 0.00044 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00020 -0.00109 -0.00028 -0.00076 -0.00001 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00038 0.00098 0.00025 0.00068 0.00001 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00066 -0.00170 -0.00042 -0.00118 -0.00002 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00001 0.00000 -0.00001 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00001 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.00667 + 2 2S -0.02607 0.62830 + 3 3S 0.00973 0.11987 0.04258 + 4 4S -0.02289 0.36350 0.05863 0.30194 + 5 5S -0.00030 0.00343 0.00044 0.00384 0.00008 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.12618 + 8 6PZ 0.00000 0.00000 0.12618 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.10938 0.00000 0.00000 0.25349 + 11 7PZ 0.00000 0.00000 0.10938 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.02632 0.00000 0.00000 0.11336 + 14 8PZ 0.00000 0.00000 0.02632 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00030 0.00000 0.00000 0.00176 + 17 9PZ 0.00000 0.00000 0.00030 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.25349 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.11144 + 14 8PZ 0.11336 0.00000 0.00000 0.11144 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00322 0.00000 0.00000 + 17 9PZ 0.00176 0.00000 0.00000 0.00322 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00022 + 17 9PZ 0.00000 0.00022 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00001 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00001 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00002 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96714 0.98357 0.98357 0.00000 + 2 2S 1.08903 0.54452 0.54452 0.00000 + 3 3S 0.23126 0.11563 0.11563 0.00000 + 4 4S 0.70502 0.35251 0.35251 0.00000 + 5 5S 0.00749 0.00374 0.00374 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.26217 0.26217 0.00000 0.26217 + 8 6PZ 0.26217 0.26217 0.00000 0.26217 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.47799 0.47799 0.00000 0.47799 + 11 7PZ 0.47799 0.47799 0.00000 0.47799 + 12 8PX 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.25434 0.25434 0.00000 0.25434 + 14 8PZ 0.25434 0.25434 0.00000 0.25434 + 15 9PX 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00550 0.00550 0.00000 0.00550 + 17 9PZ 0.00550 0.00550 0.00000 0.00550 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00001 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00002 0.00001 0.00001 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00001 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00003 0.00001 0.00001 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 C 6.000000 + Atomic-Atomic Spin Densities. + 1 + 1 C 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 13.8273 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8134 YY= -6.8924 ZZ= -6.8924 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3861 YY= -0.6930 ZZ= -0.6930 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.7309 YYYY= -9.0319 ZZZZ= -9.0319 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.2936 XXZZ= -2.2936 YYZZ= -3.0106 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.811921258762D+01 KE= 3.767784489090D+01 + Symmetry AG KE= 3.517645382431D+01 + Symmetry B1G KE= 2.415675288089D-37 + Symmetry B2G KE= 2.415675288089D-37 + Symmetry B3G KE=-6.741293428437D-54 + Symmetry AU KE= 8.170524173948D-41 + Symmetry B1U KE= 1.250695533295D+00 + Symmetry B2U KE= 1.250695533295D+00 + Symmetry B3U KE= 4.689357398091D-33 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.348262 16.055695 + 2 (A1G)--O -0.821051 1.532532 + 3 O -0.433249 1.250696 + 4 O -0.433249 1.250696 + 5 V 0.012043 0.492884 + 6 V 0.094474 0.234066 + 7 V 0.096621 0.149585 + 8 V 0.096621 0.149585 + 9 V 0.121997 0.514951 + 10 V 0.302987 0.335325 + 11 (T2G)--V 0.303109 0.335638 + 12 (T2G)--V 0.303109 0.335638 + 13 (T2G)--V 0.303971 0.336495 + 14 V 0.303971 0.336495 + 15 V 0.530942 1.053132 + 16 V 0.530942 1.053132 + 17 V 0.581427 1.342247 + 18 V 0.726997 1.674903 + 19 V 1.019646 1.310292 + 20 (T2G)--V 1.019646 1.310835 + 21 (T2G)--V 1.031508 1.310835 + 22 V 1.031508 1.313022 + 23 (T2G)--V 1.035859 1.313022 + 24 V 1.079011 1.153640 + 25 V 1.080659 1.153715 + 26 V 1.080659 1.153715 + 27 (A2U)--V 1.085659 1.153733 + 28 V 1.085659 1.153733 + 29 V 1.094105 1.153688 + 30 V 1.094105 1.153688 + 31 V 2.337378 5.107983 + 32 V 2.337378 5.107983 + 33 V 2.369924 5.211485 + 34 (EG)--V 3.379388 4.584273 + 35 (T2G)--V 3.379388 4.583315 + 36 (T2G)--V 3.382697 4.583315 + 37 (EG)--V 3.382697 4.580271 + 38 (T2G)--V 3.383921 4.580271 + 39 V 3.430945 3.952590 + 40 V 3.433686 3.952688 + 41 V 3.433686 3.952688 + 42 V 3.441940 3.952722 + 43 (A2U)--V 3.441940 3.952722 + 44 V 3.455782 3.952767 + 45 V 3.455782 3.952767 + 46 (A1G)--V 4.627553 14.343738 + Total kinetic energy from orbitals= 4.017923595749D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.322941 0.661471 0.661471 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3229 -177.526 -63.346 -59.216 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.6615 88.763 31.673 29.608 0.0000 0.0000 1.0000 + Bcc 0.6615 88.763 31.673 29.608 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:17:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\C1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpri + nt\\G2\\0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6868367\MP2=-37.7687357 + \MP3=-37.7841227\PUHF=-37.6868367\PMP2-0=-37.7687357\MP4SDQ=-37.787323 + 2\CCSD=-37.7886441\CCSD(T)=-37.7910486\RMSD=3.100e-09\PG=OH [O(C1)]\\@ + + + Experience is what you get when you don't get what you want. + -- Dan Stanford + Job cpu time: 0 days 0 hours 0 minutes 31.7 seconds. + File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:17:29 2019. diff --git a/G09/Small_core/Atoms/avtz/Cl.g09_zmat b/G09/Small_core/Atoms/avtz/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Small_core/Atoms/avtz/Cl.inp b/G09/Small_core/Atoms/avtz/Cl.inp new file mode 100644 index 0000000..ecff39c --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Cl.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Small_core/Atoms/avtz/Cl.out b/G09/Small_core/Atoms/avtz/Cl.out new file mode 100644 index 0000000..c03c3a1 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Cl.out @@ -0,0 +1,2223 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl.inp + Output=Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34099.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34100. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:17:29 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 35 + AtmWgt= 34.9688527 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -8.1650000 + NMagM= 0.8218740 + AtZNuc= 17.0000000 + Leave Link 101 at Fri Apr 5 14:17:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Cl(2) + Framework group OH[O(Cl)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:17:30 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.5910000000D-01 0.1000000000D+01 + Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.4190000000D-01 0.1000000000D+01 + Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1350000000D+00 0.1000000000D+01 + Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.3120000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 symmetry adapted cartesian basis functions of B1U symmetry. + There are 11 symmetry adapted cartesian basis functions of B2U symmetry. + There are 11 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 50 basis functions, 114 primitive gaussians, 59 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:17:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 4.59D-02 NBF= 12 3 3 3 2 9 9 9 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 + Leave Link 302 at Fri Apr 5 14:17:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:17:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -458.972742062376 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (EG) (T2G) (EG) (T2G) + (T2G) (A1G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) + (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) + (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (A1G) + Leave Link 401 at Fri Apr 5 14:17:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2827471. + IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 + LenX= 33302248 LenY= 33298326 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -459.458936346353 + DIIS: error= 8.11D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -459.458936346353 IErMin= 1 ErrMin= 8.11D-02 + ErrMax= 8.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01 + IDIUse=3 WtCom= 1.89D-01 WtEn= 8.11D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.326 Goal= None Shift= 0.000 + GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.17D-03 MaxDP=8.13D-02 OVMax= 8.39D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.468890189439 Delta-E= -0.009953843087 Rises=F Damp=T + DIIS: error= 3.98D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -459.468890189439 IErMin= 2 ErrMin= 3.98D-02 + ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 1.24D-01 + IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01 + Coeff-Com: -0.893D+00 0.189D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.537D+00 0.154D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=1.99D-03 MaxDP=4.82D-02 DE=-9.95D-03 OVMax= 9.99D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.477469800207 Delta-E= -0.008579610768 Rises=F Damp=F + DIIS: error= 1.24D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -459.477469800207 IErMin= 3 ErrMin= 1.24D-02 + ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 2.96D-02 + IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 + Coeff-Com: -0.399D+00 0.801D+00 0.597D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.349D+00 0.702D+00 0.647D+00 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=1.25D-03 MaxDP=4.35D-02 DE=-8.58D-03 OVMax= 6.32D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.480093748882 Delta-E= -0.002623948675 Rises=F Damp=F + DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -459.480093748882 IErMin= 4 ErrMin= 2.19D-03 + ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-05 BMatP= 1.42D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 + Coeff-Com: -0.102D+00 0.200D+00 0.176D-01 0.884D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.993D-01 0.195D+00 0.172D-01 0.887D+00 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=2.25D-04 MaxDP=1.03D-02 DE=-2.62D-03 OVMax= 7.32D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.480177522436 Delta-E= -0.000083773554 Rises=F Damp=F + DIIS: error= 1.10D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -459.480177522436 IErMin= 5 ErrMin= 1.10D-03 + ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 7.11D-05 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 + Coeff-Com: -0.136D-01 0.270D-01-0.519D-01-0.183D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.135D-01 0.267D-01-0.514D-01-0.181D+00 0.122D+01 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=1.01D-04 MaxDP=3.28D-03 DE=-8.38D-05 OVMax= 5.82D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.480198148049 Delta-E= -0.000020625613 Rises=F Damp=F + DIIS: error= 1.09D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -459.480198148049 IErMin= 6 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.12D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: -0.619D-02 0.125D-01 0.131D-01-0.296D-01-0.111D+00 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.618D-02 0.124D-01 0.131D-01-0.295D-01-0.111D+00 0.112D+01 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=3.93D-04 DE=-2.06D-05 OVMax= 3.84D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.480198351193 Delta-E= -0.000000203144 Rises=F Damp=F + DIIS: error= 6.74D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -459.480198351193 IErMin= 7 ErrMin= 6.74D-05 + ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 2.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.489D-04 0.469D-04-0.144D-02-0.878D-02-0.359D-01 0.156D+00 + Coeff-Com: 0.890D+00 + Coeff: 0.489D-04 0.469D-04-0.144D-02-0.878D-02-0.359D-01 0.156D+00 + Coeff: 0.890D+00 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=7.07D-06 MaxDP=2.35D-04 DE=-2.03D-07 OVMax= 4.03D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.480198431019 Delta-E= -0.000000079826 Rises=F Damp=F + DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -459.480198431019 IErMin= 8 ErrMin= 1.48D-06 + ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 4.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.297D-04 0.280D-04 0.909D-04 0.195D-02 0.878D-02-0.531D-01 + Coeff-Com: -0.127D+00 0.117D+01 + Coeff: -0.297D-04 0.280D-04 0.909D-04 0.195D-02 0.878D-02-0.531D-01 + Coeff: -0.127D+00 0.117D+01 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=2.82D-07 MaxDP=5.73D-06 DE=-7.98D-08 OVMax= 5.84D-06 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.480198431098 Delta-E= -0.000000000080 Rises=F Damp=F + DIIS: error= 2.65D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -459.480198431098 IErMin= 9 ErrMin= 2.65D-07 + ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-13 BMatP= 6.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-05 0.570D-05 0.122D-05-0.124D-03-0.606D-03 0.379D-02 + Coeff-Com: 0.314D-02-0.126D+00 0.112D+01 + Coeff: -0.175D-05 0.570D-05 0.122D-05-0.124D-03-0.606D-03 0.379D-02 + Coeff: 0.314D-02-0.126D+00 0.112D+01 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=2.95D-08 MaxDP=7.61D-07 DE=-7.96D-11 OVMax= 1.40D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.480198431100 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.68D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -459.480198431100 IErMin=10 ErrMin= 2.68D-08 + ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-15 BMatP= 7.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D-06 0.197D-06-0.934D-06 0.968D-05 0.717D-04-0.428D-03 + Coeff-Com: -0.195D-03 0.164D-01-0.199D+00 0.118D+01 + Coeff: -0.215D-06 0.197D-06-0.934D-06 0.968D-05 0.717D-04-0.428D-03 + Coeff: -0.195D-03 0.164D-01-0.199D+00 0.118D+01 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=3.11D-09 MaxDP=8.71D-08 DE=-1.76D-12 OVMax= 1.48D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -459.480198431 A.U. after 10 cycles + NFock= 10 Conv=0.31D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.594648096864D+02 PE=-1.094313873356D+03 EE= 1.753688652380D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:17:36 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.24D-06 + Largest core mixing into a valence orbital is 2.20D-06 + Largest valence mixing into a core orbital is 5.46D-06 + Largest core mixing into a valence orbital is 2.36D-06 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 49 NOA= 8 NOB= 7 NVA= 41 NVB= 42 + Singles contribution to E2= -0.3679765211D-02 + Leave Link 801 at Fri Apr 5 14:17:36 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33268254 + LASXX= 52734 LTotXX= 52734 LenRXX= 52734 + LTotAB= 58912 MaxLAS= 693840 LenRXY= 693840 + NonZer= 752640 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2319438 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33268254 + LASXX= 46975 LTotXX= 46975 LenRXX= 607110 + LTotAB= 36348 MaxLAS= 607110 LenRXY= 36348 + NonZer= 658560 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2085250 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.9748775594D-02 E2= -0.3042751602D-01 + alpha-beta T2 = 0.4487292244D-01 E2= -0.1500709107D+00 + beta-beta T2 = 0.4909378021D-02 E2= -0.1729913980D-01 + ANorm= 0.1030336371D+01 + E2 = -0.2014773318D+00 EUMP2 = -0.45968167576288D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.45948019843D+03 E(PMP2)= -0.45968167576D+03 + Leave Link 804 at Fri Apr 5 14:17:38 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.23913015D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.3331750D-02 conv= 1.00D-05. + RLE energy= -0.1971485174 + E3= -0.19516753D-01 EROMP3= -0.45970119252D+03 + E4(SDQ)= -0.53753033D-03 ROMP4(SDQ)= -0.45970173005D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19705079 E(Corr)= -459.67724923 + NORM(A)= 0.10286331D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.7734443D-01 conv= 1.00D-05. + RLE energy= -0.2012793419 + DE(Corr)= -0.21617727 E(CORR)= -459.69637570 Delta=-1.91D-02 + NORM(A)= 0.10301050D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.4700957D-01 conv= 1.00D-05. + RLE energy= -0.2212269296 + DE(Corr)= -0.21699923 E(CORR)= -459.69719766 Delta=-8.22D-04 + NORM(A)= 0.10384215D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.0158706D-02 conv= 1.00D-05. + RLE energy= -0.2194903712 + DE(Corr)= -0.22103206 E(CORR)= -459.70123049 Delta=-4.03D-03 + NORM(A)= 0.10377831D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.2568964D-02 conv= 1.00D-05. + RLE energy= -0.2208778487 + DE(Corr)= -0.22080287 E(CORR)= -459.70100131 Delta= 2.29D-04 + NORM(A)= 0.10384610D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.2076611D-03 conv= 1.00D-05. + RLE energy= -0.2211437620 + DE(Corr)= -0.22108924 E(CORR)= -459.70128767 Delta=-2.86D-04 + NORM(A)= 0.10385890D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.3130198D-04 conv= 1.00D-05. + RLE energy= -0.2211428728 + DE(Corr)= -0.22114415 E(CORR)= -459.70134258 Delta=-5.49D-05 + NORM(A)= 0.10385890D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 7.4956670D-05 conv= 1.00D-05. + RLE energy= -0.2211439957 + DE(Corr)= -0.22114370 E(CORR)= -459.70134213 Delta= 4.52D-07 + NORM(A)= 0.10385897D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.4678742D-05 conv= 1.00D-05. + RLE energy= -0.2211440964 + DE(Corr)= -0.22114406 E(CORR)= -459.70134249 Delta=-3.68D-07 + NORM(A)= 0.10385899D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.6386704D-06 conv= 1.00D-05. + RLE energy= -0.2211441250 + DE(Corr)= -0.22114414 E(CORR)= -459.70134257 Delta=-7.84D-08 + NORM(A)= 0.10385898D+01 + CI/CC converged in 10 iterations to DelEn=-7.84D-08 Conv= 1.00D-07 ErrA1= 5.64D-06 Conv= 1.00D-05 + Largest amplitude= 3.74D-02 + Time for triples= 155.38 seconds. + T4(CCSD)= -0.69523485D-02 + T5(CCSD)= -0.23591127D-04 + CCSD(T)= -0.45970831851D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:36:35 2019, MaxMem= 33554432 cpu: 161.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) + (?A) (?A) (?A) (?B) (T2G) (T2G) (?B) (T2G) (?B) + (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?B) (T2G) + (T2G) (T2G) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A) + (A2U) (?A) (?A) (?A) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.89107 -10.61355 -8.09810 -8.07425 -8.07425 + Alpha occ. eigenvalues -- -1.13214 -0.56988 -0.50691 -0.50691 + Alpha virt. eigenvalues -- 0.10654 0.11424 0.11424 0.12194 0.31596 + Alpha virt. eigenvalues -- 0.32359 0.32359 0.34195 0.34195 0.58758 + Alpha virt. eigenvalues -- 0.61785 0.61785 0.85557 0.86929 0.86929 + Alpha virt. eigenvalues -- 0.88895 0.90460 0.90460 1.14157 1.14567 + Alpha virt. eigenvalues -- 1.14567 1.15809 1.15809 1.17821 1.17821 + Alpha virt. eigenvalues -- 2.44213 2.45456 2.45456 2.49187 2.49187 + Alpha virt. eigenvalues -- 2.59045 2.63916 2.63916 2.97872 2.98544 + Alpha virt. eigenvalues -- 2.98544 3.00568 3.00568 3.03878 3.03878 + Alpha virt. eigenvalues -- 5.00276 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -104.89107 -10.61355 -8.09810 -8.07425 -8.07425 + 1 1 Cl 1S 0.99954 -0.28123 0.00000 0.00000 0.00000 + 2 2S 0.00193 0.97884 0.00000 0.00000 0.00000 + 3 3S 0.00016 -0.00795 0.00000 0.00000 0.00000 + 4 4S -0.00039 0.07927 0.00000 0.00000 0.00000 + 5 5S -0.00008 0.00332 0.00000 0.00000 0.00000 + 6 6S 0.00002 -0.00069 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.97360 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.97179 + 9 7PZ 0.00000 0.00000 0.00000 0.97360 0.00000 + 10 8PX 0.00000 0.00000 -0.00539 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.00675 + 12 8PZ 0.00000 0.00000 0.00000 -0.00539 0.00000 + 13 9PX 0.00000 0.00000 0.05701 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.06102 + 15 9PZ 0.00000 0.00000 0.00000 0.05701 0.00000 + 16 10PX 0.00000 0.00000 0.00222 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00321 + 18 10PZ 0.00000 0.00000 0.00000 0.00222 0.00000 + 19 11PX 0.00000 0.00000 -0.00065 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00091 + 21 11PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 + 22 12D 0 -0.00001 -0.00040 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00001 -0.00069 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00033 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00057 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -0.00011 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 -0.00019 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 -0.00017 0.00000 + 38 15F+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00021 + 40 15F+2 0.00000 0.00000 0.00000 -0.00022 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 -0.00027 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00028 + 44 16F 0 0.00000 0.00000 0.00000 0.00011 0.00000 + 45 16F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00014 + 47 16F+2 0.00000 0.00000 0.00000 0.00015 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00018 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00018 + 6 7 8 9 10 + (A1G)--O O O O V + Eigenvalues -- -1.13214 -0.56988 -0.50691 -0.50691 0.10654 + 1 1 Cl 1S 0.08518 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.31373 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.62515 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.07552 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.38817 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00463 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -0.26052 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.26695 0.06169 + 9 7PZ 0.00000 0.00000 -0.26052 0.00000 0.00000 + 10 8PX 0.00000 0.56055 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.59080 -0.01437 + 12 8PZ 0.00000 0.00000 0.56055 0.00000 0.00000 + 13 9PX 0.00000 0.26085 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.26299 -0.08909 + 15 9PZ 0.00000 0.00000 0.26085 0.00000 0.00000 + 16 10PX 0.00000 0.33803 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.30565 -0.53961 + 18 10PZ 0.00000 0.00000 0.33803 0.00000 0.00000 + 19 11PX 0.00000 0.01432 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00256 1.27820 + 21 11PZ 0.00000 0.00000 0.01432 0.00000 0.00000 + 22 12D 0 0.00039 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00067 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00106 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00183 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00186 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00323 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 -0.00258 0.00000 0.00000 + 38 15F+1 0.00000 -0.00105 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 -0.00723 0.00166 + 40 15F+2 0.00000 0.00000 -0.00333 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 -0.00408 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 -0.00934 0.00214 + 44 16F 0 0.00000 0.00000 -0.00234 0.00000 0.00000 + 45 16F+1 0.00000 -0.00095 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 -0.00571 -0.00093 + 47 16F+2 0.00000 0.00000 -0.00302 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 -0.00370 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 -0.00737 -0.00120 + 11 12 13 14 15 + V V V V (T2G)--V + Eigenvalues -- 0.11424 0.11424 0.12194 0.31596 0.32359 + 1 1 Cl 1S 0.00000 0.00000 -0.01799 0.00012 0.00000 + 2 2S 0.00000 0.00000 0.16244 0.00902 0.00000 + 3 3S 0.00000 0.00000 0.01526 0.01873 0.00000 + 4 4S 0.00000 0.00000 -0.05749 -0.00138 0.00000 + 5 5S 0.00000 0.00000 -1.27895 -0.07023 0.00000 + 6 6S 0.00000 0.00000 1.76896 0.06119 0.00000 + 7 7PX 0.00000 0.06763 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.06763 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 -0.01809 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.01809 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 -0.09755 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -0.09755 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 -0.55944 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ -0.55944 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 1.28283 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 1.28283 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00038 0.07289 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00065 0.12624 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.14573 + 27 13D 0 0.00000 0.00000 0.00518 -0.02476 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00897 -0.04288 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.05338 + 32 14D 0 0.00000 0.00000 -0.01741 0.49813 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -0.03015 0.86279 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.99953 + 37 15F 0 0.00137 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00056 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00177 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00217 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 -0.00076 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 -0.00031 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 -0.00098 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 -0.00120 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V V (T2G)--V V V + Eigenvalues -- 0.32359 0.34195 0.34195 0.58758 0.61785 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.13474 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.14065 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -1.25551 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.26740 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -0.04119 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.04900 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 1.95539 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 1.94433 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.79604 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.78892 + 22 12D 0 0.00000 0.12664 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.14623 0.00000 0.00000 + 24 12D-1 0.14573 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 -0.07311 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.05177 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 -0.05978 0.00000 0.00000 + 29 13D-1 -0.05338 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.02989 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.86951 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 1.00402 0.00000 0.00000 + 34 14D-1 0.99953 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 -0.50201 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00614 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00743 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00792 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00960 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.01065 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 -0.01241 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.01375 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 -0.01602 0.00000 + 21 22 23 24 25 + V V (T2G)--V (T2G)--V V + Eigenvalues -- 0.61785 0.85557 0.86929 0.86929 0.88895 + 1 1 Cl 1S 0.00000 -0.00104 0.00000 0.00000 -0.11169 + 2 2S 0.00000 -0.00953 0.00000 0.00000 -0.25390 + 3 3S 0.00000 -0.02936 0.00000 0.00000 -2.20716 + 4 4S 0.00000 0.00792 0.00000 0.00000 -0.13719 + 5 5S 0.00000 0.04818 0.00000 0.00000 3.50614 + 6 6S 0.00000 -0.03176 0.00000 0.00000 -1.43629 + 7 7PX 0.14065 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX -1.26740 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX -0.04900 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 1.94433 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX -0.78892 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.10651 0.00000 0.00000 0.00929 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.21243 0.00000 0.00000 + 25 12D+2 0.00000 0.18447 0.00000 0.00000 0.01609 + 26 12D-2 0.00000 0.00000 0.00000 0.21243 0.00000 + 27 13D 0 0.00000 0.58814 0.00000 0.00000 -0.01525 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 1.17726 0.00000 0.00000 + 30 13D+2 0.00000 1.01868 0.00000 0.00000 -0.02641 + 31 13D-2 0.00000 0.00000 0.00000 1.17726 0.00000 + 32 14D 0 0.00000 -0.46472 0.00000 0.00000 0.01294 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -0.92746 0.00000 0.00000 + 35 14D+2 0.00000 -0.80491 0.00000 0.00000 0.02241 + 36 14D-2 0.00000 0.00000 0.00000 -0.92746 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00250 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00970 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 -0.00435 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 -0.01684 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (T2G)--V V V V V + Eigenvalues -- 0.90460 0.90460 1.14157 1.14567 1.14567 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00314 + 8 7PY 0.00000 0.00000 -0.00638 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.00314 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.02126 + 11 8PY 0.00000 0.00000 -0.01930 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.02126 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.01053 + 14 9PY 0.00000 0.00000 0.01525 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.01053 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.02943 + 17 10PY 0.00000 0.00000 0.03663 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.02943 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.01055 + 20 11PY 0.00000 0.00000 -0.01229 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.01055 0.00000 + 22 12D 0 0.00000 0.18262 0.00000 0.00000 0.00000 + 23 12D+1 0.21088 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 -0.10544 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 1.02129 0.00000 0.00000 0.00000 + 28 13D+1 1.17928 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 -0.58964 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -0.80039 0.00000 0.00000 0.00000 + 33 14D+1 -0.92421 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.46211 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 -0.11132 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.04544 + 39 15F-1 0.00000 0.00000 -0.11100 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 -0.14371 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.17600 + 43 15F-3 0.00000 0.00000 -0.14330 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.68431 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.27937 + 46 16F-1 0.00000 0.00000 0.68404 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.88344 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 1.08199 + 50 16F-3 0.00000 0.00000 0.88309 0.00000 0.00000 + 31 32 33 34 35 + (A2U)--V V V V V + Eigenvalues -- 1.15809 1.15809 1.17821 1.17821 2.44213 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00164 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.01263 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.04482 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00971 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.05653 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.01992 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.65486 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -1.13426 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.68556 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 1.18743 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.28977 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.50189 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 -0.14699 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 -0.18003 0.00000 + 39 15F-1 0.00000 -0.14502 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.11386 0.00000 0.00000 + 41 15F-2 -0.18344 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.04648 0.00000 + 43 15F-3 0.00000 0.11233 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.88548 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 1.08449 0.00000 + 46 16F-1 0.00000 0.88431 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 -0.68589 0.00000 0.00000 + 48 16F-2 1.11857 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 -0.28001 0.00000 + 50 16F-3 0.00000 -0.68498 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T2G)--V (T2G)--V (T2G)--V V (T1U)--V + Eigenvalues -- 2.45456 2.45456 2.49187 2.49187 2.59045 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.64669 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 2.20107 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -1.98547 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -1.11072 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.33774 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -1.13463 0.00000 + 23 12D+1 0.00000 0.00000 -1.31016 0.00000 0.00000 + 24 12D-1 -1.30996 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.65508 0.00000 + 26 12D-2 0.00000 -1.30996 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 1.18517 0.00000 + 28 13D+1 0.00000 0.00000 1.36852 0.00000 0.00000 + 29 13D-1 1.37053 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.68426 0.00000 + 31 13D-2 0.00000 1.37053 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.49895 0.00000 + 33 14D+1 0.00000 0.00000 -0.57613 0.00000 0.00000 + 34 14D-1 -0.57873 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.28807 0.00000 + 36 14D-2 0.00000 -0.57873 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00552 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00713 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00688 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00889 + 41 42 43 44 45 + (T1U)--V (T1U)--V V V V + Eigenvalues -- 2.63916 2.63916 2.97872 2.98544 2.98544 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.64476 0.00000 0.00000 0.00000 0.00191 + 8 7PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 9 7PZ 0.00000 0.64476 0.00000 0.00191 0.00000 + 10 8PX 2.20220 0.00000 0.00000 0.00000 0.02200 + 11 8PY 0.00000 0.00000 0.02803 0.00000 0.00000 + 12 8PZ 0.00000 2.20220 0.00000 0.02200 0.00000 + 13 9PX -1.98532 0.00000 0.00000 0.00000 -0.00977 + 14 9PY 0.00000 0.00000 -0.00818 0.00000 0.00000 + 15 9PZ 0.00000 -1.98532 0.00000 -0.00977 0.00000 + 16 10PX -1.11118 0.00000 0.00000 0.00000 -0.01530 + 17 10PY 0.00000 0.00000 -0.01600 0.00000 0.00000 + 18 10PZ 0.00000 -1.11118 0.00000 -0.01530 0.00000 + 19 11PX 0.33664 0.00000 0.00000 0.00000 0.00442 + 20 11PY 0.00000 0.00000 0.00512 0.00000 0.00000 + 21 11PZ 0.00000 0.33664 0.00000 0.00442 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 -0.00530 0.00000 0.84331 0.00000 + 38 15F+1 -0.00216 0.00000 0.00000 0.00000 0.34428 + 39 15F-1 0.00000 0.00000 0.84332 0.00000 0.00000 + 40 15F+2 0.00000 -0.00685 0.00000 1.08871 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 -0.00838 0.00000 0.00000 0.00000 1.33340 + 43 15F-3 0.00000 0.00000 1.08872 0.00000 0.00000 + 44 16F 0 0.00000 0.00611 0.00000 -0.50517 0.00000 + 45 16F+1 0.00250 0.00000 0.00000 0.00000 -0.20624 + 46 16F-1 0.00000 0.00000 -0.50547 0.00000 0.00000 + 47 16F+2 0.00000 0.00789 0.00000 -0.65218 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00966 0.00000 0.00000 0.00000 -0.79875 + 50 16F-3 0.00000 0.00000 -0.65256 0.00000 0.00000 + 46 47 48 49 50 + (A2U)--V V V V (A1G)--V + Eigenvalues -- 3.00568 3.00568 3.03878 3.03878 5.00276 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.03801 + 2 2S 0.00000 0.00000 0.00000 0.00000 2.93057 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.21342 + 4 4S 0.00000 0.00000 0.00000 0.00000 -3.96735 + 5 5S 0.00000 0.00000 0.00000 0.00000 -2.74295 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.83500 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00174 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00302 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00334 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00578 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00197 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00342 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 1.08833 0.00000 + 38 15F+1 0.00000 0.00000 1.33293 0.00000 0.00000 + 39 15F-1 0.00000 1.08860 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 -0.84302 0.00000 + 41 15F-2 1.37698 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 -0.34416 0.00000 0.00000 + 43 15F-3 0.00000 -0.84322 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 -0.64961 0.00000 + 45 16F+1 0.00000 0.00000 -0.79560 0.00000 0.00000 + 46 16F-1 0.00000 -0.65121 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.50318 0.00000 + 48 16F-2 -0.82372 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.20542 0.00000 0.00000 + 50 16F-3 0.00000 0.50442 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08542 + 2 2S -0.30008 1.05655 + 3 3S 0.05565 -0.20390 0.39087 + 4 4S -0.01625 0.05390 0.04658 0.01199 + 5 5S 0.03205 -0.11853 0.24264 0.02958 0.15069 + 6 6S 0.00061 -0.00213 0.00290 0.00029 0.00179 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00014 -0.00051 0.00024 0.00000 0.00015 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00024 -0.00089 0.00042 0.00000 0.00026 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.00001 0.00066 0.00011 0.00041 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 -0.00002 0.00114 0.00018 0.00071 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00019 -0.00069 0.00117 0.00013 0.00072 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00033 -0.00120 0.00202 0.00023 0.00125 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 1.01577 + 8 7PY 0.00000 0.00000 1.01564 + 9 7PZ 0.00000 0.00000 0.00000 1.01577 + 10 8PX 0.00000 -0.15129 0.00000 0.00000 0.31425 + 11 8PY 0.00000 0.00000 -0.16427 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.15129 0.00000 + 13 9PX 0.00000 -0.01245 0.00000 0.00000 0.14591 + 14 9PY 0.00000 0.00000 -0.01091 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -0.01245 0.00000 + 16 10PX 0.00000 -0.08591 0.00000 0.00000 0.18947 + 17 10PY 0.00000 0.00000 -0.07847 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.08591 0.00000 + 19 11PX 0.00000 -0.00436 0.00000 0.00000 0.00803 + 20 11PY 0.00000 0.00000 -0.00156 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00436 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00002 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00051 0.00000 + 38 15F+1 0.00000 0.00021 0.00000 0.00000 -0.00059 + 39 15F-1 0.00000 0.00000 0.00172 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00065 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00080 0.00000 0.00000 -0.00228 + 43 15F-3 0.00000 0.00000 0.00223 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00072 0.00000 + 45 16F+1 0.00000 0.00029 0.00000 0.00000 -0.00054 + 46 16F-1 0.00000 0.00000 0.00166 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00093 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00114 0.00000 0.00000 -0.00207 + 50 16F-3 0.00000 0.00000 0.00214 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.34909 + 12 8PZ 0.00000 0.31425 + 13 9PX 0.00000 0.00000 0.07129 + 14 9PY 0.15496 0.00000 0.00000 0.07289 + 15 9PZ 0.00000 0.14591 0.00000 0.00000 0.07129 + 16 10PX 0.00000 0.00000 0.08830 0.00000 0.00000 + 17 10PY 0.18056 0.00000 0.00000 0.08058 0.00000 + 18 10PZ 0.00000 0.18947 0.00000 0.00000 0.08830 + 19 11PX 0.00000 0.00000 0.00370 0.00000 0.00000 + 20 11PY 0.00152 0.00000 0.00000 0.00062 0.00000 + 21 11PZ 0.00000 0.00803 0.00000 0.00000 0.00370 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 -0.00144 0.00000 0.00000 -0.00068 + 38 15F+1 0.00000 0.00000 -0.00028 0.00000 0.00000 + 39 15F-1 -0.00427 0.00000 0.00000 -0.00192 0.00000 + 40 15F+2 0.00000 -0.00186 0.00000 0.00000 -0.00088 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 -0.00108 0.00000 0.00000 + 43 15F-3 -0.00552 0.00000 0.00000 -0.00247 0.00000 + 44 16F 0 0.00000 -0.00131 0.00000 0.00000 -0.00060 + 45 16F+1 0.00000 0.00000 -0.00025 0.00000 0.00000 + 46 16F-1 -0.00337 0.00000 0.00000 -0.00149 0.00000 + 47 16F+2 0.00000 -0.00169 0.00000 0.00000 -0.00078 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 -0.00095 0.00000 0.00000 + 50 16F-3 -0.00436 0.00000 0.00000 -0.00193 0.00000 + 16 17 18 19 20 + 16 10PX 0.11427 + 17 10PY 0.00000 0.09343 + 18 10PZ 0.00000 0.00000 0.11427 + 19 11PX 0.00484 0.00000 0.00000 0.00021 + 20 11PY 0.00000 0.00078 0.00000 0.00000 0.00001 + 21 11PZ 0.00000 0.00000 0.00484 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 -0.00087 0.00000 0.00000 + 38 15F+1 -0.00036 0.00000 0.00000 -0.00002 0.00000 + 39 15F-1 0.00000 -0.00221 0.00000 0.00000 -0.00002 + 40 15F+2 0.00000 0.00000 -0.00113 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 -0.00138 0.00000 0.00000 -0.00006 0.00000 + 43 15F-3 0.00000 -0.00286 0.00000 0.00000 -0.00002 + 44 16F 0 0.00000 0.00000 -0.00079 0.00000 0.00000 + 45 16F+1 -0.00032 0.00000 0.00000 -0.00001 0.00000 + 46 16F-1 0.00000 -0.00174 0.00000 0.00000 -0.00001 + 47 16F+2 0.00000 0.00000 -0.00102 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 -0.00125 0.00000 0.00000 -0.00005 0.00000 + 50 16F-3 0.00000 -0.00225 0.00000 0.00000 -0.00002 + 21 22 23 24 25 + 21 11PZ 0.00021 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 -0.00005 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00001 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00005 + 40 15F+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00007 0.00000 + 44 16F 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 47 16F+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00005 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00002 + 43 15F-3 0.00000 0.00000 0.00009 + 44 16F 0 0.00000 0.00000 0.00000 0.00001 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00005 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00007 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00003 + 47 16F+2 0.00000 0.00001 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00001 + 50 16F-3 0.00004 0.00000 0.00000 0.00000 0.00005 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08542 + 2 2S -0.30008 1.05655 + 3 3S 0.05565 -0.20390 0.39087 + 4 4S -0.01625 0.05390 0.04658 0.01199 + 5 5S 0.03205 -0.11853 0.24264 0.02958 0.15069 + 6 6S 0.00061 -0.00213 0.00290 0.00029 0.00179 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00014 -0.00051 0.00024 0.00000 0.00015 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00024 -0.00089 0.00042 0.00000 0.00026 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.00001 0.00066 0.00011 0.00041 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 -0.00002 0.00114 0.00018 0.00071 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00019 -0.00069 0.00117 0.00013 0.00072 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00033 -0.00120 0.00202 0.00023 0.00125 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 1.01577 + 8 7PY 0.00000 0.00000 0.94438 + 9 7PZ 0.00000 0.00000 0.00000 1.01577 + 10 8PX 0.00000 -0.15129 0.00000 0.00000 0.31425 + 11 8PY 0.00000 0.00000 -0.00656 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.15129 0.00000 + 13 9PX 0.00000 -0.01245 0.00000 0.00000 0.14591 + 14 9PY 0.00000 0.00000 0.05930 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -0.01245 0.00000 + 16 10PX 0.00000 -0.08591 0.00000 0.00000 0.18947 + 17 10PY 0.00000 0.00000 0.00312 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.08591 0.00000 + 19 11PX 0.00000 -0.00436 0.00000 0.00000 0.00803 + 20 11PY 0.00000 0.00000 -0.00088 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00436 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00002 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00051 0.00000 + 38 15F+1 0.00000 0.00021 0.00000 0.00000 -0.00059 + 39 15F-1 0.00000 0.00000 -0.00021 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00065 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00080 0.00000 0.00000 -0.00228 + 43 15F-3 0.00000 0.00000 -0.00027 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00072 0.00000 + 45 16F+1 0.00000 0.00029 0.00000 0.00000 -0.00054 + 46 16F-1 0.00000 0.00000 0.00013 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00093 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00114 0.00000 0.00000 -0.00207 + 50 16F-3 0.00000 0.00000 0.00017 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00005 + 12 8PZ 0.00000 0.31425 + 13 9PX 0.00000 0.00000 0.07129 + 14 9PY -0.00041 0.00000 0.00000 0.00372 + 15 9PZ 0.00000 0.14591 0.00000 0.00000 0.07129 + 16 10PX 0.00000 0.00000 0.08830 0.00000 0.00000 + 17 10PY -0.00002 0.00000 0.00000 0.00020 0.00000 + 18 10PZ 0.00000 0.18947 0.00000 0.00000 0.08830 + 19 11PX 0.00000 0.00000 0.00370 0.00000 0.00000 + 20 11PY 0.00001 0.00000 0.00000 -0.00006 0.00000 + 21 11PZ 0.00000 0.00803 0.00000 0.00000 0.00370 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 -0.00144 0.00000 0.00000 -0.00068 + 38 15F+1 0.00000 0.00000 -0.00028 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 40 15F+2 0.00000 -0.00186 0.00000 0.00000 -0.00088 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 -0.00108 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 44 16F 0 0.00000 -0.00131 0.00000 0.00000 -0.00060 + 45 16F+1 0.00000 0.00000 -0.00025 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 47 16F+2 0.00000 -0.00169 0.00000 0.00000 -0.00078 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 -0.00095 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 16 17 18 19 20 + 16 10PX 0.11427 + 17 10PY 0.00000 0.00001 + 18 10PZ 0.00000 0.00000 0.11427 + 19 11PX 0.00484 0.00000 0.00000 0.00021 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00484 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 -0.00087 0.00000 0.00000 + 38 15F+1 -0.00036 0.00000 0.00000 -0.00002 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 -0.00113 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 -0.00138 0.00000 0.00000 -0.00006 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 -0.00079 0.00000 0.00000 + 45 16F+1 -0.00032 0.00000 0.00000 -0.00001 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 -0.00102 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 -0.00125 0.00000 0.00000 -0.00005 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00021 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 -0.00005 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00001 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00002 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00001 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00001 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00001 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17084 + 2 2S -0.16414 2.11310 + 3 3S -0.00453 -0.06179 0.78174 + 4 4S -0.00472 0.08001 0.06437 0.02397 + 5 5S 0.00251 -0.06267 0.41496 0.03460 0.30137 + 6 6S 0.00002 -0.00055 0.00319 0.00019 0.00298 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00004 + 7 7PX 0.00000 2.03155 + 8 7PY 0.00000 0.00000 1.96002 + 9 7PZ 0.00000 0.00000 0.00000 2.03155 + 10 8PX 0.00000 -0.04695 0.00000 0.00000 0.62850 + 11 8PY 0.00000 0.00000 -0.02651 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.04695 0.00000 + 13 9PX 0.00000 -0.01136 0.00000 0.00000 0.21572 + 14 9PY 0.00000 0.00000 0.02206 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -0.01136 0.00000 + 16 10PX 0.00000 -0.00974 0.00000 0.00000 0.26856 + 17 10PY 0.00000 0.00000 -0.00427 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.00974 0.00000 + 19 11PX 0.00000 -0.00013 0.00000 0.00000 0.00443 + 20 11PY 0.00000 0.00000 -0.00004 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.34914 + 12 8PZ 0.00000 0.62850 + 13 9PX 0.00000 0.00000 0.14259 + 14 9PY 0.11425 0.00000 0.00000 0.07661 + 15 9PZ 0.00000 0.21572 0.00000 0.00000 0.14259 + 16 10PX 0.00000 0.00000 0.05630 0.00000 0.00000 + 17 10PY 0.12795 0.00000 0.00000 0.02575 0.00000 + 18 10PZ 0.00000 0.26856 0.00000 0.00000 0.05630 + 19 11PX 0.00000 0.00000 0.00070 0.00000 0.00000 + 20 11PY 0.00042 0.00000 0.00000 0.00005 0.00000 + 21 11PZ 0.00000 0.00443 0.00000 0.00000 0.00070 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.22854 + 17 10PY 0.00000 0.09345 + 18 10PZ 0.00000 0.00000 0.22854 + 19 11PX 0.00661 0.00000 0.00000 0.00041 + 20 11PY 0.00000 0.00053 0.00000 0.00000 0.00001 + 21 11PZ 0.00000 0.00000 0.00661 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00041 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00001 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00002 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00001 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00005 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00002 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00003 + 43 15F-3 0.00000 0.00000 0.00009 + 44 16F 0 0.00000 0.00000 0.00000 0.00001 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00005 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00003 + 47 16F+2 0.00000 0.00002 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00003 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00005 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.90396 0.95198 0.95198 0.00000 + 3 3S 1.19794 0.59897 0.59897 0.00000 + 4 4S 0.19842 0.09921 0.09921 0.00000 + 5 5S 0.69376 0.34688 0.34688 0.00000 + 6 6S 0.00587 0.00294 0.00294 0.00000 + 7 7PX 1.96338 0.98169 0.98169 0.00000 + 8 7PY 1.95127 0.98071 0.97056 0.01015 + 9 7PZ 1.96338 0.98169 0.98169 0.00000 + 10 8PX 1.07027 0.53513 0.53513 0.00000 + 11 8PY 0.56524 0.56653 -0.00129 0.56782 + 12 8PZ 1.07027 0.53513 0.53513 0.00000 + 13 9PX 0.40395 0.20197 0.20197 0.00000 + 14 9PY 0.23872 0.20821 0.03051 0.17770 + 15 9PZ 0.40395 0.20197 0.20197 0.00000 + 16 10PX 0.55027 0.27514 0.27514 0.00000 + 17 10PY 0.24340 0.24317 0.00023 0.24294 + 18 10PZ 0.55027 0.27514 0.27514 0.00000 + 19 11PX 0.01202 0.00601 0.00601 0.00000 + 20 11PY 0.00098 0.00099 -0.00002 0.00101 + 21 11PZ 0.01202 0.00601 0.00601 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00001 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00002 0.00001 0.00001 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00001 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00003 0.00001 0.00001 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00002 0.00001 0.00001 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00008 0.00008 0.00000 0.00008 + 40 15F+2 0.00004 0.00002 0.00002 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00005 0.00003 0.00003 0.00000 + 43 15F-3 0.00014 0.00014 0.00000 0.00014 + 44 16F 0 0.00002 0.00001 0.00001 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00006 0.00006 0.00000 0.00006 + 47 16F+2 0.00003 0.00002 0.00002 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00005 0.00002 0.00002 0.00000 + 50 16F-3 0.00010 0.00010 0.00000 0.00010 + Condensed to atoms (all electrons): + 1 + 1 Cl 17.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Cl 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 1.000000 + Electronic spatial extent (au): = 27.6794 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.1435 YY= -10.9428 ZZ= -13.1435 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7336 YY= 1.4672 ZZ= -0.7336 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.4507 YYYY= -10.8844 ZZZZ= -15.4507 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.3891 XXZZ= -5.1502 YYZZ= -4.3891 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.094313873621D+03 KE= 4.594648096864D+02 + Symmetry AG KE= 3.240829154675D+02 + Symmetry B1G KE= 3.120523363981D-37 + Symmetry B2G KE=-2.575518050259D-54 + Symmetry B3G KE= 3.120523363980D-37 + Symmetry AU KE= 2.256078740389D-36 + Symmetry B1U KE= 4.588967936401D+01 + Symmetry B2U KE= 4.360253549085D+01 + Symmetry B3U KE= 4.588967936401D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -104.891072 137.136843 + 2 (A1G)--O -10.613551 21.797959 + 3 (T1U)--O -8.098103 20.665282 + 4 (T1U)--O -8.074254 20.665282 + 5 (T1U)--O -8.074254 20.605599 + 6 (A1G)--O -1.132139 3.106655 + 7 O -0.569875 2.279557 + 8 O -0.506906 2.279557 + 9 O -0.506906 2.391338 + 10 V 0.106539 0.216563 + 11 V 0.114237 0.239461 + 12 V 0.114237 0.239461 + 13 V 0.121943 0.401382 + 14 V 0.315956 0.538119 + 15 (T2G)--V 0.323592 0.536472 + 16 (T2G)--V 0.323592 0.536472 + 17 V 0.341945 0.534207 + 18 (T2G)--V 0.341945 0.534207 + 19 V 0.587585 1.509928 + 20 V 0.617849 1.576951 + 21 V 0.617849 1.576951 + 22 V 0.855568 1.689148 + 23 (T2G)--V 0.869292 1.689788 + 24 (T2G)--V 0.869292 1.689788 + 25 V 0.888949 2.991558 + 26 (T2G)--V 0.904596 1.689812 + 27 V 0.904596 1.689812 + 28 V 1.141571 1.309735 + 29 V 1.145671 1.309326 + 30 V 1.145671 1.309326 + 31 (A2U)--V 1.158088 1.308876 + 32 V 1.158088 1.308876 + 33 V 1.178210 1.308196 + 34 V 1.178210 1.308196 + 35 V 2.442127 4.331033 + 36 (T2G)--V 2.454562 4.332507 + 37 (T2G)--V 2.454562 4.332507 + 38 (T2G)--V 2.491869 4.334747 + 39 V 2.491869 4.334747 + 40 (T1U)--V 2.590451 8.716655 + 41 (T1U)--V 2.639162 8.678728 + 42 (T1U)--V 2.639162 8.678728 + 43 V 2.978724 3.908991 + 44 V 2.985438 3.909504 + 45 V 2.985438 3.909504 + 46 (A2U)--V 3.005678 3.910105 + 47 V 3.005678 3.910105 + 48 V 3.038778 3.910784 + 49 V 3.038778 3.910784 + 50 (A1G)--V 5.002756 14.603770 + Total kinetic energy from orbitals= 4.618561480101D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.778287 5.556573 -2.778287 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.7783 -145.409 -51.886 -48.503 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -2.7783 -145.409 -51.886 -48.503 0.0000 0.0000 1.0000 + Bcc 5.5566 290.818 103.771 97.006 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:36:42 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Cl1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr + int\\G2\\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4801984\MP2=-459.681 + 6758\MP3=-459.7011925\PUHF=-459.4801984\PMP2-0=-459.6816758\MP4SDQ=-45 + 9.70173\CCSD=-459.7013426\CCSD(T)=-459.7083185\RMSD=3.109e-09\PG=OH [O + (Cl1)]\\@ + + + A true friend is someone who is there for + you when he'd rather be anywhere else. + -- Len Wein + Job cpu time: 0 days 0 hours 2 minutes 45.2 seconds. + File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:36:42 2019. diff --git a/G09/Small_core/Atoms/avtz/F.g09_zmat b/G09/Small_core/Atoms/avtz/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Small_core/Atoms/avtz/F.inp b/G09/Small_core/Atoms/avtz/F.inp new file mode 100644 index 0000000..b8a3790 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/F.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Small_core/Atoms/avtz/F.out b/G09/Small_core/Atoms/avtz/F.out new file mode 100644 index 0000000..6e49184 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/F.out @@ -0,0 +1,2006 @@ + Entering Gaussian System, Link 0=g09 + Input=F.inp + Output=F.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34212.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34213. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:36:43 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Fri Apr 5 14:36:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:36:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 30 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.9158000000D-01 0.1000000000D+01 + Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.7361000000D-01 0.1000000000D+01 + Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.2920000000D+00 0.1000000000D+01 + Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.1917000000D+01 0.1000000000D+01 + Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.7240000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 72 primitive gaussians, 55 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:36:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 9.85D-02 NBF= 11 3 3 3 2 8 8 8 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 + Leave Link 302 at Fri Apr 5 14:36:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:36:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.36D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -99.2640883720857 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) + (EG) (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) + (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (A2U) (?A) + (?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + Leave Link 401 at Fri Apr 5 14:36:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2573764. + IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 + LenX= 33365414 LenY= 33361948 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3867264496358 + DIIS: error= 7.80D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3867264496358 IErMin= 1 ErrMin= 7.80D-02 + ErrMax= 7.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-02 BMatP= 8.74D-02 + IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.465 Goal= None Shift= 0.000 + GapD= 0.465 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.11D-03 MaxDP=4.63D-02 OVMax= 9.87D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3999477244551 Delta-E= -0.013221274819 Rises=F Damp=F + DIIS: error= 1.68D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.3999477244551 IErMin= 2 ErrMin= 1.68D-02 + ErrMax= 1.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 8.74D-02 + IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01 + Coeff-Com: 0.354D-01 0.965D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.294D-01 0.971D+00 + Gap= 0.413 Goal= None Shift= 0.000 + RMSDP=1.32D-03 MaxDP=3.89D-02 DE=-1.32D-02 OVMax= 7.11D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009277905406 Delta-E= -0.000980066086 Rises=F Damp=F + DIIS: error= 1.32D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.4009277905406 IErMin= 3 ErrMin= 1.32D-02 + ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.47D-03 + IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 + Coeff-Com: -0.238D-01 0.389D+00 0.635D+00 + Coeff-En: 0.000D+00 0.394D+00 0.606D+00 + Coeff: -0.206D-01 0.390D+00 0.631D+00 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=6.94D-04 MaxDP=2.09D-02 DE=-9.80D-04 OVMax= 3.66D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4020710867368 Delta-E= -0.001143296196 Rises=F Damp=F + DIIS: error= 1.26D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.4020710867368 IErMin= 4 ErrMin= 1.26D-03 + ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.45D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 + Coeff-Com: -0.616D-02 0.734D-01 0.155D+00 0.778D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.609D-02 0.724D-01 0.153D+00 0.780D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=9.86D-05 MaxDP=2.82D-03 DE=-1.14D-03 OVMax= 4.39D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4020825797270 Delta-E= -0.000011492990 Rises=F Damp=F + DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.4020825797270 IErMin= 5 ErrMin= 2.03D-04 + ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 1.11D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 + Coeff-Com: 0.157D-02-0.275D-01-0.466D-01 0.550D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.821D-01 0.918D+00 + Coeff: 0.157D-02-0.274D-01-0.465D-01 0.551D-01 0.102D+01 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=1.86D-05 MaxDP=5.20D-04 DE=-1.15D-05 OVMax= 8.57D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4020831291722 Delta-E= -0.000000549445 Rises=F Damp=F + DIIS: error= 4.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.4020831291722 IErMin= 6 ErrMin= 4.43D-05 + ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 4.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-03-0.109D-02-0.317D-02-0.329D-01 0.421D-01 0.995D+00 + Coeff: 0.140D-03-0.109D-02-0.317D-02-0.329D-01 0.421D-01 0.995D+00 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=2.14D-06 MaxDP=5.95D-05 DE=-5.49D-07 OVMax= 9.32D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4020831378549 Delta-E= -0.000000008683 Rises=F Damp=F + DIIS: error= 2.09D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.4020831378549 IErMin= 7 ErrMin= 2.09D-06 + ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 1.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-04 0.188D-03 0.138D-03 0.702D-03-0.634D-03-0.720D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.101D-04 0.188D-03 0.138D-03 0.702D-03-0.634D-03-0.720D-01 + Coeff: 0.107D+01 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=1.20D-07 MaxDP=2.20D-06 DE=-8.68D-09 OVMax= 2.61D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4020831378953 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -99.4020831378953 IErMin= 8 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 8.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.664D-06-0.253D-04 0.184D-05 0.210D-04-0.750D-03 0.900D-02 + Coeff-Com: -0.250D+00 0.124D+01 + Coeff: 0.664D-06-0.253D-04 0.184D-05 0.210D-04-0.750D-03 0.900D-02 + Coeff: -0.250D+00 0.124D+01 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=1.79D-08 MaxDP=2.28D-07 DE=-4.03D-11 OVMax= 4.09D-07 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4020831378959 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.12D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -99.4020831378959 IErMin= 9 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-15 BMatP= 3.45D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-07 0.113D-05-0.261D-05-0.909D-05 0.121D-03-0.562D-03 + Coeff-Com: 0.176D-01-0.118D+00 0.110D+01 + Coeff: 0.247D-07 0.113D-05-0.261D-05-0.909D-05 0.121D-03-0.562D-03 + Coeff: 0.176D-01-0.118D+00 0.110D+01 + Gap= 0.431 Goal= None Shift= 0.000 + RMSDP=9.80D-10 MaxDP=1.10D-08 DE=-5.97D-13 OVMax= 1.71D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.4020831379 A.U. after 9 cycles + NFock= 9 Conv=0.98D-09 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.936819665847D+01 PE=-2.385864894044D+02 EE= 3.981620960801D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:36:45 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 46 NOA= 5 NOB= 4 NVA= 41 NVB= 42 + Singles contribution to E2= -0.3554482423D-02 + Leave Link 801 at Fri Apr 5 14:36:45 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33295229 + LASXX= 28524 LTotXX= 28524 LenRXX= 28524 + LTotAB= 31621 MaxLAS= 354200 LenRXY= 354200 + NonZer= 388010 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1431300 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33295229 + LASXX= 23241 LTotXX= 23241 LenRXX= 283360 + LTotAB= 20265 MaxLAS= 283360 LenRXY= 20265 + NonZer= 310408 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1221129 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5583153137D-02 E2= -0.3563910807D-01 + alpha-beta T2 = 0.2508610759D-01 E2= -0.1662044046D+00 + beta-beta T2 = 0.2811002418D-02 E2= -0.1742356894D-01 + ANorm= 0.1017060585D+01 + E2 = -0.2228215640D+00 EUMP2 = -0.99624904701915D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99402083138D+02 E(PMP2)= -0.99624904702D+02 + Leave Link 804 at Fri Apr 5 14:36:46 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.12135780D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3604418D-02 conv= 1.00D-05. + RLE energy= -0.2204421807 + E3= -0.97357288D-02 EROMP3= -0.99634640431D+02 + E4(SDQ)= -0.82037347D-03 ROMP4(SDQ)= -0.99635460804D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22041559 E(Corr)= -99.622498727 + NORM(A)= 0.10165576D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.1285118D-02 conv= 1.00D-05. + RLE energy= -0.2222770337 + DE(Corr)= -0.22998660 E(CORR)= -99.632069743 Delta=-9.57D-03 + NORM(A)= 0.10168600D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.7587548D-02 conv= 1.00D-05. + RLE energy= -0.2253101235 + DE(Corr)= -0.23050325 E(CORR)= -99.632586392 Delta=-5.17D-04 + NORM(A)= 0.10175484D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.9144768D-02 conv= 1.00D-05. + RLE energy= -0.2412440079 + DE(Corr)= -0.23122797 E(CORR)= -99.633311108 Delta=-7.25D-04 + NORM(A)= 0.10227111D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.5292674D-02 conv= 1.00D-05. + RLE energy= -0.2330115833 + DE(Corr)= -0.23555692 E(CORR)= -99.637640059 Delta=-4.33D-03 + NORM(A)= 0.10197829D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.0746567D-03 conv= 1.00D-05. + RLE energy= -0.2334910114 + DE(Corr)= -0.23334910 E(CORR)= -99.635432240 Delta= 2.21D-03 + NORM(A)= 0.10199600D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.9765844D-04 conv= 1.00D-05. + RLE energy= -0.2334871953 + DE(Corr)= -0.23348918 E(CORR)= -99.635572313 Delta=-1.40D-04 + NORM(A)= 0.10199574D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4320564D-04 conv= 1.00D-05. + RLE energy= -0.2334877350 + DE(Corr)= -0.23348817 E(CORR)= -99.635571305 Delta= 1.01D-06 + NORM(A)= 0.10199563D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.0286386D-05 conv= 1.00D-05. + RLE energy= -0.2334878363 + DE(Corr)= -0.23348761 E(CORR)= -99.635570747 Delta= 5.59D-07 + NORM(A)= 0.10199563D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.3312161D-05 conv= 1.00D-05. + RLE energy= -0.2334878768 + DE(Corr)= -0.23348779 E(CORR)= -99.635570929 Delta=-1.82D-07 + NORM(A)= 0.10199564D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.4003164D-06 conv= 1.00D-05. + RLE energy= -0.2334878426 + DE(Corr)= -0.23348783 E(CORR)= -99.635570967 Delta=-3.76D-08 + NORM(A)= 0.10199564D+01 + CI/CC converged in 11 iterations to DelEn=-3.76D-08 Conv= 1.00D-07 ErrA1= 3.40D-06 Conv= 1.00D-05 + Largest amplitude= 3.33D-02 + Time for triples= 117.93 seconds. + T4(CCSD)= -0.46572664D-02 + T5(CCSD)= 0.14527165D-03 + CCSD(T)= -0.99640082962D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:46:30 2019, MaxMem= 33554432 cpu: 123.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) + (?A) (?A) (?A) (?B) (EG) (T2G) (T2G) (EG) (T2G) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T1U) (T1U) + (T1U) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (T2G) + (T2G) (T2G) (T2G) (T2G) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.40975 -1.66546 -0.83468 -0.72931 -0.72931 + Alpha virt. eigenvalues -- 0.18633 0.19426 0.19621 0.19621 0.84676 + Alpha virt. eigenvalues -- 0.85367 0.85367 0.87222 0.87222 1.06237 + Alpha virt. eigenvalues -- 1.11000 1.11000 1.59666 2.74436 2.76342 + Alpha virt. eigenvalues -- 2.76342 2.81524 2.81524 2.85653 2.86194 + Alpha virt. eigenvalues -- 2.86194 2.87820 2.87820 2.90488 2.90488 + Alpha virt. eigenvalues -- 5.06579 5.15071 5.15071 8.68246 8.69298 + Alpha virt. eigenvalues -- 8.69298 8.72461 8.72461 8.77681 8.77681 + Alpha virt. eigenvalues -- 9.12061 9.14696 9.14696 9.22291 9.22291 + Alpha virt. eigenvalues -- 10.43098 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -26.40975 -1.66546 -0.83468 -0.72931 -0.72931 + 1 1 F 1S 0.97683 -0.22649 0.00000 0.00000 0.00000 + 2 2S -0.00815 0.56660 0.00000 0.00000 0.00000 + 3 3S 0.04335 0.17176 0.00000 0.00000 0.00000 + 4 4S 0.00333 0.36249 0.00000 0.00000 0.00000 + 5 5S -0.00079 0.00613 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.39463 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.40691 + 8 6PZ 0.00000 0.00000 0.39463 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.48599 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.50607 + 11 7PZ 0.00000 0.00000 0.48599 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.32907 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.29664 + 14 8PZ 0.00000 0.00000 0.32907 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.02296 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00797 + 17 9PZ 0.00000 0.00000 0.02296 0.00000 0.00000 + 18 10D 0 0.00008 0.00033 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00014 0.00057 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00010 0.00043 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00017 0.00075 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00001 0.00151 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 -0.00002 0.00262 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00134 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 -0.00055 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00362 + 36 13F+2 0.00000 0.00000 -0.00172 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 -0.00211 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00467 + 40 14F 0 0.00000 0.00000 -0.00135 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 -0.00055 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00313 + 43 14F+2 0.00000 0.00000 -0.00175 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 -0.00214 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00404 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.18633 0.19426 0.19621 0.19621 0.84676 + 1 1 F 1S 0.00000 0.00000 0.00000 0.07362 0.00137 + 2 2S 0.00000 0.00000 0.00000 -0.04998 0.01792 + 3 3S 0.00000 0.00000 0.00000 -0.05193 0.00269 + 4 4S 0.00000 0.00000 0.00000 -0.86868 -0.04467 + 5 5S 0.00000 0.00000 0.00000 1.49825 0.02966 + 6 6PX 0.00000 -0.09866 0.00000 0.00000 0.00000 + 7 6PY -0.08658 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.09866 0.00000 0.00000 + 9 7PX 0.00000 -0.06194 0.00000 0.00000 0.00000 + 10 7PY -0.05129 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.06194 0.00000 0.00000 + 12 8PX 0.00000 -0.36282 0.00000 0.00000 0.00000 + 13 8PY -0.35030 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.36282 0.00000 0.00000 + 15 9PX 0.00000 1.16835 0.00000 0.00000 0.00000 + 16 9PY 1.16731 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 1.16835 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00022 0.02050 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00037 0.03550 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00214 -0.06098 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00370 -0.10561 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 -0.00658 0.53321 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 -0.01139 0.92354 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00055 0.00000 0.00000 + 34 13F+1 0.00000 0.00023 0.00000 0.00000 0.00000 + 35 13F-1 0.00063 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00071 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00087 0.00000 0.00000 0.00000 + 39 13F-3 0.00082 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 -0.00025 0.00000 0.00000 + 41 14F+1 0.00000 -0.00010 0.00000 0.00000 0.00000 + 42 14F-1 -0.00033 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 -0.00033 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 -0.00040 0.00000 0.00000 0.00000 + 46 14F-3 -0.00042 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V V (T2G)--V V + Eigenvalues -- 0.85367 0.85367 0.87222 0.87222 1.06237 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.24530 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.75317 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 1.54714 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.63304 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.03624 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.04184 0.00000 + 20 10D-1 0.00000 0.04123 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.02092 0.00000 0.00000 + 22 10D-2 0.04123 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.10791 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.12461 0.00000 + 25 11D-1 0.00000 -0.12286 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.06230 0.00000 0.00000 + 27 11D-2 -0.12286 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.92487 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 1.06794 0.00000 + 30 12D-1 0.00000 1.06704 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 -0.53397 0.00000 0.00000 + 32 12D-2 1.06704 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00275 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00356 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00547 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00706 + 16 17 18 19 20 + V V V (EG)--V (T2G)--V + Eigenvalues -- 1.11000 1.11000 1.59666 2.74436 2.76342 + 1 1 F 1S 0.00000 0.00000 0.03016 -0.00315 0.00000 + 2 2S 0.00000 0.00000 -1.52193 -0.01359 0.00000 + 3 3S 0.00000 0.00000 -0.33704 0.00483 0.00000 + 4 4S 0.00000 0.00000 2.58730 0.01563 0.00000 + 5 5S 0.00000 0.00000 -1.04139 -0.00922 0.00000 + 6 6PX -0.25898 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 -0.25898 0.00000 0.00000 0.00000 + 9 7PX -0.76485 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.76485 0.00000 0.00000 0.00000 + 12 8PX 1.53621 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 1.53621 0.00000 0.00000 0.00000 + 15 9PX -0.63086 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -0.63086 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00274 0.00316 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00474 0.00548 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00628 + 23 11D 0 0.00000 0.00000 -0.00464 0.63162 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.00803 1.09400 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 1.26325 + 28 12D 0 0.00000 0.00000 0.00879 -0.35341 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.01522 -0.61213 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.70632 + 33 13F 0 0.00000 0.00228 0.00000 0.00000 0.00000 + 34 13F+1 0.00093 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00295 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00361 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 -0.00456 0.00000 0.00000 0.00000 + 41 14F+1 -0.00186 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 -0.00588 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 -0.00721 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T2G)--V (EG)--V (T2G)--V V V + Eigenvalues -- 2.76342 2.81524 2.81524 2.85653 2.86194 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00501 + 7 6PY 0.00000 0.00000 0.00000 0.00790 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00902 + 10 7PY 0.00000 0.00000 0.00000 -0.00872 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.01295 + 13 8PY 0.00000 0.00000 0.00000 0.01669 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00450 + 16 9PY 0.00000 0.00000 0.00000 -0.00537 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00546 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00631 0.00000 0.00000 + 20 10D-1 0.00628 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 -0.00315 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 1.09390 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 1.26313 0.00000 0.00000 + 25 11D-1 1.26325 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.63157 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 -0.61073 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 -0.70521 0.00000 0.00000 + 30 12D-1 -0.70632 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.35260 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.03871 + 35 13F-1 0.00000 0.00000 0.00000 -0.09469 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.14991 + 39 13F-3 0.00000 0.00000 0.00000 -0.12225 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.27122 + 42 14F-1 0.00000 0.00000 0.00000 0.66428 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 1.05044 + 46 14F-3 0.00000 0.00000 0.00000 0.85758 0.00000 + 26 27 28 29 30 + V V (A2U)--V V V + Eigenvalues -- 2.86194 2.87820 2.87820 2.90488 2.90488 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00501 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00902 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.01295 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00450 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.09481 0.00000 0.00000 -0.12363 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.15142 + 35 13F-1 0.00000 -0.12288 0.00000 0.00000 0.00000 + 36 13F+2 -0.12240 0.00000 0.00000 0.09577 0.00000 + 37 13F-2 0.00000 0.00000 -0.15543 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.03910 + 39 13F-3 0.00000 0.09518 0.00000 0.00000 0.00000 + 40 14F 0 0.66436 0.00000 0.00000 0.85832 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 1.05122 + 42 14F-1 0.00000 0.85795 0.00000 0.00000 0.00000 + 43 14F+2 0.85768 0.00000 0.00000 -0.66485 0.00000 + 44 14F-2 0.00000 0.00000 1.08523 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.27142 + 46 14F-3 0.00000 -0.66456 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (T1U)--V (T1U)--V (T1U)--V V V + Eigenvalues -- 5.06579 5.15071 5.15071 8.68246 8.69298 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 -1.22536 0.00000 0.00000 0.00000 + 7 6PY -1.22506 0.00000 0.00000 -0.00163 0.00000 + 8 6PZ 0.00000 0.00000 -1.22536 0.00000 -0.00244 + 9 7PX 0.00000 1.51480 0.00000 0.00000 0.00000 + 10 7PY 1.51445 0.00000 0.00000 0.01093 0.00000 + 11 7PZ 0.00000 0.00000 1.51480 0.00000 0.00778 + 12 8PX 0.00000 -0.79596 0.00000 0.00000 0.00000 + 13 8PY -0.79308 0.00000 0.00000 -0.00540 0.00000 + 14 8PZ 0.00000 0.00000 -0.79596 0.00000 -0.00516 + 15 9PX 0.00000 0.24546 0.00000 0.00000 0.00000 + 16 9PY 0.24574 0.00000 0.00000 0.00180 0.00000 + 17 9PZ 0.00000 0.00000 0.24546 0.00000 0.00145 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00286 0.00000 0.75841 + 34 13F+1 0.00000 -0.00117 0.00000 0.00000 0.00000 + 35 13F-1 -0.00342 0.00000 0.00000 0.75841 0.00000 + 36 13F+2 0.00000 0.00000 -0.00369 0.00000 0.97910 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 -0.00452 0.00000 0.00000 0.00000 + 39 13F-3 -0.00441 0.00000 0.00000 0.97910 0.00000 + 40 14F 0 0.00000 0.00000 0.00402 0.00000 -0.37785 + 41 14F+1 0.00000 0.00164 0.00000 0.00000 0.00000 + 42 14F-1 0.00486 0.00000 0.00000 -0.37796 0.00000 + 43 14F+2 0.00000 0.00000 0.00519 0.00000 -0.48780 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00635 0.00000 0.00000 0.00000 + 46 14F-3 0.00628 0.00000 0.00000 -0.48795 0.00000 + 36 37 38 39 40 + V V (A2U)--V V V + Eigenvalues -- 8.69298 8.72461 8.72461 8.77681 8.77681 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX -0.00244 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00778 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX -0.00516 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00145 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.97896 0.00000 + 34 13F+1 0.30962 0.00000 0.00000 0.00000 1.19897 + 35 13F-1 0.00000 0.97905 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 -0.75830 0.00000 + 37 13F-2 0.00000 0.00000 1.23841 0.00000 0.00000 + 38 13F+3 1.19914 0.00000 0.00000 0.00000 -0.30957 + 39 13F-3 0.00000 -0.75837 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 -0.48675 0.00000 + 41 14F+1 -0.15426 0.00000 0.00000 0.00000 -0.59614 + 42 14F-1 0.00000 -0.48741 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.37703 0.00000 + 44 14F-2 0.00000 0.00000 -0.61653 0.00000 0.00000 + 45 14F+3 -0.59743 0.00000 0.00000 0.00000 0.15392 + 46 14F-3 0.00000 0.37754 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 9.12061 9.14696 9.14696 9.22291 9.22291 + 1 1 F 1S 0.01498 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.04456 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.02837 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.03430 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.01045 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.60047 0.00000 0.00000 1.04010 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 1.20101 + 20 10D-1 0.00000 1.20103 0.00000 0.00000 0.00000 + 21 10D+2 1.04004 0.00000 0.00000 -0.60050 0.00000 + 22 10D-2 0.00000 0.00000 1.20103 0.00000 0.00000 + 23 11D 0 -0.41288 0.00000 0.00000 -0.71508 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.82570 + 25 11D-1 0.00000 -0.82578 0.00000 0.00000 0.00000 + 26 11D+2 -0.71512 0.00000 0.00000 0.41285 0.00000 + 27 11D-2 0.00000 0.00000 -0.82578 0.00000 0.00000 + 28 12D 0 0.15850 0.00000 0.00000 0.27392 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.31630 + 30 12D-1 0.00000 0.31686 0.00000 0.00000 0.00000 + 31 12D+2 0.27453 0.00000 0.00000 -0.15815 0.00000 + 32 12D-2 0.00000 0.00000 0.31686 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + (T2G)--V + Eigenvalues -- 10.43098 + 1 1 F 1S 1.26917 + 2 2S 3.21572 + 3 3S -2.48464 + 4 4S -2.01165 + 5 5S 0.60283 + 6 6PX 0.00000 + 7 6PY 0.00000 + 8 6PZ 0.00000 + 9 7PX 0.00000 + 10 7PY 0.00000 + 11 7PZ 0.00000 + 12 8PX 0.00000 + 13 8PY 0.00000 + 14 8PZ 0.00000 + 15 9PX 0.00000 + 16 9PY 0.00000 + 17 9PZ 0.00000 + 18 10D 0 -0.00718 + 19 10D+1 0.00000 + 20 10D-1 0.00000 + 21 10D+2 -0.01244 + 22 10D-2 0.00000 + 23 11D 0 0.00649 + 24 11D+1 0.00000 + 25 11D-1 0.00000 + 26 11D+2 0.01125 + 27 11D-2 0.00000 + 28 12D 0 -0.00287 + 29 12D+1 0.00000 + 30 12D-1 0.00000 + 31 12D+2 -0.00497 + 32 12D-2 0.00000 + 33 13F 0 0.00000 + 34 13F+1 0.00000 + 35 13F-1 0.00000 + 36 13F+2 0.00000 + 37 13F-2 0.00000 + 38 13F+3 0.00000 + 39 13F-3 0.00000 + 40 14F 0 0.00000 + 41 14F+1 0.00000 + 42 14F-1 0.00000 + 43 14F+2 0.00000 + 44 14F-2 0.00000 + 45 14F+3 0.00000 + 46 14F-3 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.00550 + 2 2S -0.13629 0.32110 + 3 3S 0.00344 0.09697 0.03138 + 4 4S -0.07885 0.20536 0.06240 0.13141 + 5 5S -0.00216 0.00348 0.00102 0.00222 0.00004 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00019 0.00006 0.00012 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00032 0.00010 0.00021 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00024 0.00008 0.00016 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00042 0.00014 0.00027 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00035 0.00086 0.00026 0.00055 0.00001 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 -0.00061 0.00148 0.00045 0.00095 0.00002 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.15574 + 7 6PY 0.00000 0.16558 + 8 6PZ 0.00000 0.00000 0.15574 + 9 7PX 0.19179 0.00000 0.00000 0.23618 + 10 7PY 0.00000 0.20593 0.00000 0.00000 0.25611 + 11 7PZ 0.00000 0.00000 0.19179 0.00000 0.00000 + 12 8PX 0.12986 0.00000 0.00000 0.15992 0.00000 + 13 8PY 0.00000 0.12071 0.00000 0.00000 0.15012 + 14 8PZ 0.00000 0.00000 0.12986 0.00000 0.00000 + 15 9PX 0.00906 0.00000 0.00000 0.01116 0.00000 + 16 9PY 0.00000 0.00324 0.00000 0.00000 0.00403 + 17 9PZ 0.00000 0.00000 0.00906 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00053 0.00000 0.00000 + 34 13F+1 -0.00022 0.00000 0.00000 -0.00027 0.00000 + 35 13F-1 0.00000 -0.00147 0.00000 0.00000 -0.00183 + 36 13F+2 0.00000 0.00000 -0.00068 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 -0.00083 0.00000 0.00000 -0.00103 0.00000 + 39 13F-3 0.00000 -0.00190 0.00000 0.00000 -0.00236 + 40 14F 0 0.00000 0.00000 -0.00053 0.00000 0.00000 + 41 14F+1 -0.00022 0.00000 0.00000 -0.00027 0.00000 + 42 14F-1 0.00000 -0.00127 0.00000 0.00000 -0.00158 + 43 14F+2 0.00000 0.00000 -0.00069 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 -0.00084 0.00000 0.00000 -0.00104 0.00000 + 46 14F-3 0.00000 -0.00164 0.00000 0.00000 -0.00204 + 11 12 13 14 15 + 11 7PZ 0.23618 + 12 8PX 0.00000 0.10829 + 13 8PY 0.00000 0.00000 0.08800 + 14 8PZ 0.15992 0.00000 0.00000 0.10829 + 15 9PX 0.00000 0.00755 0.00000 0.00000 0.00053 + 16 9PY 0.00000 0.00000 0.00237 0.00000 0.00000 + 17 9PZ 0.01116 0.00000 0.00000 0.00755 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.00065 0.00000 0.00000 -0.00044 0.00000 + 34 13F+1 0.00000 -0.00018 0.00000 0.00000 -0.00001 + 35 13F-1 0.00000 0.00000 -0.00107 0.00000 0.00000 + 36 13F+2 -0.00084 0.00000 0.00000 -0.00057 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 -0.00070 0.00000 0.00000 -0.00005 + 39 13F-3 0.00000 0.00000 -0.00138 0.00000 0.00000 + 40 14F 0 -0.00066 0.00000 0.00000 -0.00044 0.00000 + 41 14F+1 0.00000 -0.00018 0.00000 0.00000 -0.00001 + 42 14F-1 0.00000 0.00000 -0.00093 0.00000 0.00000 + 43 14F+2 -0.00085 0.00000 0.00000 -0.00057 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 -0.00070 0.00000 0.00000 -0.00005 + 46 14F-3 0.00000 0.00000 -0.00120 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00006 + 17 9PZ 0.00000 0.00053 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 -0.00003 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 -0.00004 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 -0.00004 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00001 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00002 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00002 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00001 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00002 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.00550 + 2 2S -0.13629 0.32110 + 3 3S 0.00344 0.09697 0.03138 + 4 4S -0.07885 0.20536 0.06240 0.13141 + 5 5S -0.00216 0.00348 0.00102 0.00222 0.00004 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00019 0.00006 0.00012 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00032 0.00010 0.00021 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00024 0.00008 0.00016 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00042 0.00014 0.00027 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00035 0.00086 0.00026 0.00055 0.00001 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 -0.00061 0.00148 0.00045 0.00095 0.00002 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.15574 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.15574 + 9 7PX 0.19179 0.00000 0.00000 0.23618 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.19179 0.00000 0.00000 + 12 8PX 0.12986 0.00000 0.00000 0.15992 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.12986 0.00000 0.00000 + 15 9PX 0.00906 0.00000 0.00000 0.01116 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00906 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00053 0.00000 0.00000 + 34 13F+1 -0.00022 0.00000 0.00000 -0.00027 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 -0.00068 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 -0.00083 0.00000 0.00000 -0.00103 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 -0.00053 0.00000 0.00000 + 41 14F+1 -0.00022 0.00000 0.00000 -0.00027 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 -0.00069 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 -0.00084 0.00000 0.00000 -0.00104 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.23618 + 12 8PX 0.00000 0.10829 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.15992 0.00000 0.00000 0.10829 + 15 9PX 0.00000 0.00755 0.00000 0.00000 0.00053 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.01116 0.00000 0.00000 0.00755 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.00065 0.00000 0.00000 -0.00044 0.00000 + 34 13F+1 0.00000 -0.00018 0.00000 0.00000 -0.00001 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 -0.00084 0.00000 0.00000 -0.00057 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 -0.00070 0.00000 0.00000 -0.00005 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 -0.00066 0.00000 0.00000 -0.00044 0.00000 + 41 14F+1 0.00000 -0.00018 0.00000 0.00000 -0.00001 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 -0.00085 0.00000 0.00000 -0.00057 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 -0.00070 0.00000 0.00000 -0.00005 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00053 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 -0.00004 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 -0.00004 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00001 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.01100 + 2 2S -0.02756 0.64221 + 3 3S 0.00366 0.14582 0.06276 + 4 4S -0.02326 0.34008 0.06495 0.26282 + 5 5S -0.00027 0.00319 0.00049 0.00344 0.00008 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.31147 + 7 6PY 0.00000 0.16558 + 8 6PZ 0.00000 0.00000 0.31147 + 9 7PX 0.22844 0.00000 0.00000 0.47236 + 10 7PY 0.00000 0.12264 0.00000 0.00000 0.25611 + 11 7PZ 0.00000 0.00000 0.22844 0.00000 0.00000 + 12 8PX 0.05127 0.00000 0.00000 0.20497 0.00000 + 13 8PY 0.00000 0.02383 0.00000 0.00000 0.09621 + 14 8PZ 0.00000 0.00000 0.05127 0.00000 0.00000 + 15 9PX 0.00083 0.00000 0.00000 0.00447 0.00000 + 16 9PY 0.00000 0.00015 0.00000 0.00000 0.00081 + 17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.47236 + 12 8PX 0.00000 0.21658 + 13 8PY 0.00000 0.00000 0.08800 + 14 8PZ 0.20497 0.00000 0.00000 0.21658 + 15 9PX 0.00000 0.00928 0.00000 0.00000 0.00105 + 16 9PY 0.00000 0.00000 0.00145 0.00000 0.00000 + 17 9PZ 0.00447 0.00000 0.00000 0.00928 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00006 + 17 9PZ 0.00000 0.00105 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00001 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00001 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00001 + 39 13F-3 0.00000 0.00000 0.00000 0.00002 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00001 + 43 14F+2 0.00000 0.00000 0.00001 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00001 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00002 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.96358 0.98179 0.98179 0.00000 + 2 2S 1.10375 0.55187 0.55187 0.00000 + 3 3S 0.27768 0.13884 0.13884 0.00000 + 4 4S 0.64803 0.32401 0.32401 0.00000 + 5 5S 0.00693 0.00347 0.00347 0.00000 + 6 6PX 0.59200 0.29600 0.29600 0.00000 + 7 6PY 0.31219 0.31219 0.00000 0.31219 + 8 6PZ 0.59200 0.29600 0.29600 0.00000 + 9 7PX 0.91024 0.45512 0.45512 0.00000 + 10 7PY 0.47576 0.47576 0.00000 0.47576 + 11 7PZ 0.91024 0.45512 0.45512 0.00000 + 12 8PX 0.48210 0.24105 0.24105 0.00000 + 13 8PY 0.20948 0.20948 0.00000 0.20948 + 14 8PZ 0.48210 0.24105 0.24105 0.00000 + 15 9PX 0.01563 0.00782 0.00782 0.00000 + 16 9PY 0.00247 0.00247 0.00000 0.00247 + 17 9PZ 0.01563 0.00782 0.00782 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00001 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00002 0.00001 0.00001 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00001 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00002 0.00002 0.00000 0.00002 + 36 13F+2 0.00001 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00001 0.00001 0.00001 0.00000 + 39 13F-3 0.00003 0.00003 0.00000 0.00003 + 40 14F 0 0.00001 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00002 0.00002 0.00000 0.00002 + 43 14F+2 0.00001 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00001 0.00001 0.00001 0.00000 + 46 14F-3 0.00003 0.00003 0.00000 0.00003 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 10.2792 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.9107 YY= -4.0044 ZZ= -4.9107 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3021 YY= 0.6042 ZZ= -0.3021 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.0701 YYYY= -2.0861 ZZZZ= -3.0701 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.8595 XXZZ= -1.0234 YYZZ= -0.8595 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.385864895422D+02 KE= 9.936819665847D+01 + Symmetry AG KE= 8.270119023524D+01 + Symmetry B1G KE= 2.852302423664D-37 + Symmetry B2G KE=-1.745521796139D-54 + Symmetry B3G KE= 2.852302423663D-37 + Symmetry AU KE= 1.578678270839D-36 + Symmetry B1U KE= 6.597768465631D+00 + Symmetry B2U KE= 3.471469491963D+00 + Symmetry B3U KE= 6.597768465631D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.409751 37.257027 + 2 (A1G)--O -1.665458 4.093568 + 3 O -0.834683 3.298884 + 4 O -0.729310 3.298884 + 5 O -0.729310 3.471469 + 6 V 0.186331 0.316390 + 7 V 0.194264 0.356683 + 8 V 0.196206 0.356683 + 9 V 0.196206 0.509672 + 10 V 0.846763 0.978580 + 11 (T2G)--V 0.853675 0.978328 + 12 (T2G)--V 0.853675 0.978328 + 13 V 0.872219 0.978060 + 14 (T2G)--V 0.872219 0.978060 + 15 V 1.062369 2.361599 + 16 V 1.110000 2.489014 + 17 V 1.110000 2.489014 + 18 V 1.596657 3.908315 + 19 (EG)--V 2.744358 3.642710 + 20 (T2G)--V 2.763425 3.642762 + 21 (T2G)--V 2.763425 3.642762 + 22 (EG)--V 2.815239 3.643221 + 23 (T2G)--V 2.815239 3.643221 + 24 V 2.856531 3.091043 + 25 V 2.861942 3.090873 + 26 V 2.861942 3.090873 + 27 V 2.878197 3.090598 + 28 (A2U)--V 2.878197 3.090598 + 29 V 2.904877 3.090242 + 30 V 2.904877 3.090242 + 31 (T1U)--V 5.065789 12.040647 + 32 (T1U)--V 5.150712 12.045327 + 33 (T1U)--V 5.150712 12.045327 + 34 V 8.682458 10.145948 + 35 V 8.692977 10.146314 + 36 V 8.692977 10.146314 + 37 V 8.724606 10.146660 + 38 (A2U)--V 8.724606 10.146660 + 39 V 8.776807 10.147016 + 40 V 8.776807 10.147016 + 41 (T2G)--V 9.120610 12.823730 + 42 (T2G)--V 9.146955 12.821502 + 43 (T2G)--V 9.146955 12.821502 + 44 (T2G)--V 9.222911 12.821312 + 45 (T2G)--V 9.222911 12.821312 + 46 (T2G)--V 10.430977 33.335371 + Total kinetic energy from orbitals= 1.028396661504D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -3.087166 6.174333 -3.087166 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.0872 -1550.454 -553.241 -517.176 1.0000 0.0000 0.0000 + 1 F(19) Bbb -3.0872 -1550.454 -553.241 -517.176 0.0000 0.0000 1.0000 + Bcc 6.1743 3100.908 1106.481 1034.352 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:46:30 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\F1(2)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpri + nt\\G2\\0,2\F\\Version=ES64L-G09RevD.01\HF=-99.4020831\MP2=-99.6249047 + \MP3=-99.6346404\PUHF=-99.4020831\PMP2-0=-99.6249047\MP4SDQ=-99.635460 + 8\CCSD=-99.635571\CCSD(T)=-99.640083\RMSD=9.804e-10\PG=OH [O(F1)]\\@ + + + LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. + Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. + File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:46:31 2019. diff --git a/G09/Small_core/Atoms/avtz/H.g09_zmat b/G09/Small_core/Atoms/avtz/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Small_core/Atoms/avtz/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Small_core/Atoms/avtz/H.inp b/G09/Small_core/Atoms/avtz/H.inp new file mode 100644 index 0000000..141b57f --- /dev/null +++ b/G09/Small_core/Atoms/avtz/H.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Small_core/Atoms/avtz/H.out b/G09/Small_core/Atoms/avtz/H.out new file mode 100644 index 0000000..a3ddaf5 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/H.out @@ -0,0 +1,577 @@ + Entering Gaussian System, Link 0=g09 + Input=H.inp + Output=H.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34275.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34276. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:46:31 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + H + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Fri Apr 5 14:46:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry H(2) + Framework group OH[O(H)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:46:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H1 Shell 5 P 1 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 23 basis functions, 27 primitive gaussians, 25 cartesian basis functions + 1 alpha electrons 0 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:46:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 1.93D-01 NBF= 8 2 2 2 0 3 3 3 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3 + Leave Link 302 at Fri Apr 5 14:46:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:46:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En=-0.462625638263918 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) + Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) + (T2G) (EG) (EG) (T1U) (T1U) (T1U) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Apr 5 14:46:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=885075. + IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322 + LenX= 33519322 LenY= 33518256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.494914798990202 + DIIS: error= 2.30D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.494914798990202 IErMin= 1 ErrMin= 2.30D-02 + ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03 + IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.209 Goal= None Shift= 0.000 + GapD= 0.209 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.59D-03 MaxDP=7.85D-02 OVMax= 1.35D-01 + + Cycle 2 Pass 1 IDiag 1: + E=-0.495865943153607 Delta-E= -0.000951144163 Rises=F Damp=T + DIIS: error= 1.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.495865943153607 IErMin= 2 ErrMin= 1.14D-02 + ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.40D-03 + IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 + Coeff-Com: 0.137D+00 0.863D+00 + Coeff-En: 0.381D+00 0.619D+00 + Coeff: 0.165D+00 0.835D+00 + Gap= 0.192 Goal= None Shift= 0.000 + RMSDP=4.14D-03 MaxDP=7.47D-02 DE=-9.51D-04 OVMax= 1.21D-01 + + Cycle 3 Pass 1 IDiag 1: + E=-0.497400811910794 Delta-E= -0.001534868757 Rises=F Damp=F + DIIS: error= 1.31D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.497400811910794 IErMin= 2 ErrMin= 1.14D-02 + ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-04 BMatP= 5.63D-04 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.301D+00 0.699D+00 + Coeff: 0.000D+00 0.301D+00 0.699D+00 + Gap= 0.197 Goal= None Shift= 0.000 + RMSDP=4.20D-03 MaxDP=6.19D-02 DE=-1.53D-03 OVMax= 9.55D-02 + + Cycle 4 Pass 1 IDiag 1: + E=-0.499624929946798 Delta-E= -0.002224118036 Rises=F Damp=F + DIIS: error= 4.30D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.499624929946798 IErMin= 4 ErrMin= 4.30D-03 + ErrMax= 4.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 5.63D-04 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.30D-02 + Coeff-Com: -0.206D+00-0.824D-04 0.378D+00 0.828D+00 + Coeff-En: 0.000D+00 0.000D+00 0.171D+00 0.829D+00 + Coeff: -0.198D+00-0.788D-04 0.370D+00 0.828D+00 + Gap= 0.188 Goal= None Shift= 0.000 + RMSDP=1.48D-03 MaxDP=2.76D-02 DE=-2.22D-03 OVMax= 2.02D-02 + + Cycle 5 Pass 1 IDiag 1: + E=-0.499821047756957 Delta-E= -0.000196117810 Rises=F Damp=F + DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499821047756957 IErMin= 5 ErrMin= 1.56D-04 + ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.06D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 + Coeff-Com: 0.455D-01-0.374D-01-0.837D-01-0.760D-01 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.455D-01-0.373D-01-0.835D-01-0.759D-01 0.115D+01 + Gap= 0.186 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=1.59D-03 DE=-1.96D-04 OVMax= 2.48D-03 + + Cycle 6 Pass 1 IDiag 1: + E=-0.499819105231033 Delta-E= 0.000001942526 Rises=F Damp=F + DIIS: error= 4.04D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin=-0.499821047756957 IErMin= 5 ErrMin= 1.56D-04 + ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 1.07D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 + Coeff-Com: 0.347D-01-0.289D-01-0.500D-01-0.554D-01 0.652D+00 0.447D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.936D+00 0.644D-01 + Coeff: 0.346D-01-0.288D-01-0.499D-01-0.553D-01 0.653D+00 0.447D+00 + Gap= 0.186 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=3.57D-04 DE= 1.94D-06 OVMax= 6.33D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.499820072119218 Delta-E= -0.000000966888 Rises=F Damp=F + DIIS: error= 2.97D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin=-0.499821047756957 IErMin= 5 ErrMin= 1.56D-04 + ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-07 BMatP= 1.07D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 + Coeff-Com: -0.106D-02 0.103D-02 0.164D-02 0.590D-02-0.762D-01-0.302D+01 + Coeff-Com: 0.409D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.878D+00 0.000D+00 + Coeff-En: 0.122D+00 + Coeff: -0.106D-02 0.103D-02 0.164D-02 0.589D-02-0.747D-01-0.301D+01 + Coeff: 0.408D+01 + Gap= 0.186 Goal= None Shift= 0.000 + RMSDP=6.25D-05 MaxDP=9.41D-04 DE=-9.67D-07 OVMax= 1.76D-03 + + Cycle 8 Pass 1 IDiag 1: + E=-0.499821174757214 Delta-E= -0.000001102638 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin=-0.499821174757214 IErMin= 8 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 1.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-1.57D-22 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.530D-06 0.377D-05 0.165D-04 0.321D-03-0.438D-01 0.923D-01 + Coeff-Com: 0.951D+00 + Coeff: -0.530D-06 0.377D-05 0.165D-04 0.321D-03-0.438D-01 0.923D-01 + Coeff: 0.951D+00 + Gap= 0.186 Goal= None Shift= 0.000 + RMSDP=2.02D-06 MaxDP=2.99D-05 DE=-1.10D-06 OVMax= 5.76D-05 + + Cycle 9 Pass 1 IDiag 1: + E=-0.499821176023958 Delta-E= -0.000000001267 Rises=F Damp=F + DIIS: error= 4.16D-09 at cycle 9 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin=-0.499821176023958 IErMin= 8 ErrMin= 4.16D-09 + ErrMax= 4.16D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-16 BMatP= 4.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-1.70D-24 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: -0.464D-08-0.196D-07-0.239D-05 0.634D-03-0.107D-02-0.628D-02 + Coeff-Com: 0.101D+01 + Coeff: -0.464D-08-0.196D-07-0.239D-05 0.634D-03-0.107D-02-0.628D-02 + Coeff: 0.101D+01 + Gap= 0.186 Goal= None Shift= 0.000 + RMSDP=1.49D-09 MaxDP=2.10D-08 DE=-1.27D-09 OVMax= 2.88D-08 + + SCF Done: E(ROHF) = -0.499821176024 A.U. after 9 cycles + NFock= 9 Conv=0.15D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.993058813011D-01 PE=-9.991270573251D-01 EE= 0.000000000000D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:46:33 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 1 NBE= 0 NFC= 0 NFV= 0 + NROrb= 23 NOA= 1 NOB= 0 NVA= 22 NVB= 23 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.2019314685D-19 + Leave Link 801 at Fri Apr 5 14:46:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33385339 + LASXX= 778 LTotXX= 778 LenRXX= 778 + LTotAB= 1002 MaxLAS= 7475 LenRXY= 7475 + NonZer= 8372 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729149 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.2019314685D-19 EUMP2 = -0.49982117602396D+00 + Leave Link 804 at Fri Apr 5 14:46:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140005463824096 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4345209 4325376 5177344 4194304 4128768 4194392 + End 4390912 4343535 6160384 4194392 4128831 4195082 + End1 4390912 4343535 6160384 4194392 4128831 4195082 + Wr Pntr 4345209 4325376 5177344 4194304 4128768 4195082 + Rd Pntr 4345312 4325376 5177344 4194392 4128831 4195082 + Length 45703 18159 983040 88 63 690 + + Number 16 25 30 110 201 203 + Base 4128831 3997696 4915200 4063232 4194304 4128768 + End 4129770 3997718 4915222 4063254 4195082 4136243 + End1 4129770 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128831 3997696 4915222 4063232 4194304 4128768 + Rd Pntr 4129770 3997718 4915222 4063232 4194304 4128768 + Length 939 22 22 22 778 7475 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725035 983044 1048598 2621470 2818324 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4139 4 22 30 276 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2753616 2687804 3014679 2949948 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 1104 828 23 828 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145774 3080238 3342865 3408401 3473684 3539220 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145774 3080192 3342336 3407872 3473408 3538944 + Length 46 46 529 529 276 276 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3735828 3211540 3801364 3866900 3932689 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801364 3866900 3932160 4456448 + Length 276 276 276 276 529 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587566 4654114 4719121 1376294 1245203 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587566 4653056 4718592 1376256 1245184 1900544 + Length 46 1058 529 38 19 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604503 3670039 2163120 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 23 23 432 2 + + Number 571 577 579 580 581 582 + Base 4344933 2097152 1310720 1769472 1835008 2031616 + End 4345209 2097204 1310728 1769856 1835464 2031685 + End1 4345209 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4344933 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4344933 2097152 1310720 1769472 1835008 2031616 + Length 276 52 8 384 456 69 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4343535 1703936 1114112 + End 3276846 4522030 2293957 4344933 1704122 1114153 + End1 3342336 4587520 2359296 4344933 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4343535 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4344933 1703936 1114112 + Length 46 46 197 1398 186 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2884113 4784174 2359355 1572870 4849671 4260898 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849671 4259840 + Length 529 46 59 6 7 1058 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046294 + End1 5111808 + Wr Pntr 5046294 + Rd Pntr 5046294 + Length 22 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 67762 65536 65766 67210 67486 65812 + End 131072 65566 65812 67486 67762 67210 + End1 131072 65566 65812 67486 67762 67210 + Wr Pntr 67762 65536 65766 67210 67486 65812 + Rd Pntr 67762 65536 65766 67210 67486 65812 + Length 63310 30 46 276 276 1398 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Small_core/Atoms/avtz/Li.g09_zmat b/G09/Small_core/Atoms/avtz/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Small_core/Atoms/avtz/Li.inp b/G09/Small_core/Atoms/avtz/Li.inp new file mode 100644 index 0000000..9240615 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Li.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Small_core/Atoms/avtz/Li.out b/G09/Small_core/Atoms/avtz/Li.out new file mode 100644 index 0000000..de53c7b --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Li.out @@ -0,0 +1,1991 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34277.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34278. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:46:34 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Fri Apr 5 14:46:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:46:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7594920000D-02 0.1000000000D+01 + Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.9101490000D-02 0.1000000000D+01 + Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.3676776000D-01 0.1000000000D+01 + Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.1829000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.8078950000D-01 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 74 primitive gaussians, 55 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:46:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 1.52D-01 NBF= 11 3 3 3 2 8 8 8 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 + Leave Link 302 at Fri Apr 5 14:46:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:46:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38793360674014 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Apr 5 14:46:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2576286. + IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 + LenX= 33365414 LenY= 33361948 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42937758248415 + DIIS: error= 2.48D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42937758248415 IErMin= 1 ErrMin= 2.48D-02 + ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-03 BMatP= 5.59D-03 + IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.081 Goal= None Shift= 0.000 + GapD= 0.081 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.27D-03 MaxDP=3.46D-02 OVMax= 1.78D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43014256889375 Delta-E= -0.000764986410 Rises=F Damp=T + DIIS: error= 1.88D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43014256889375 IErMin= 2 ErrMin= 1.88D-02 + ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 5.59D-03 + IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 + Coeff-Com: -0.312D+01 0.412D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.253D+01 0.353D+01 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=2.33D-03 MaxDP=6.15D-02 DE=-7.65D-04 OVMax= 8.61D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43186000108676 Delta-E= -0.001717432193 Rises=F Damp=F + DIIS: error= 3.47D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43186000108676 IErMin= 3 ErrMin= 3.47D-03 + ErrMax= 3.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 3.24D-03 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.47D-02 + Coeff-Com: -0.176D+01 0.230D+01 0.465D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.170D+01 0.222D+01 0.484D+00 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=1.69D-03 MaxDP=5.61D-02 DE=-1.72D-03 OVMax= 5.34D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43256442554267 Delta-E= -0.000704424456 Rises=F Damp=F + DIIS: error= 1.33D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43256442554267 IErMin= 4 ErrMin= 1.33D-03 + ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.10D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 + Coeff-Com: -0.111D+01 0.145D+01 0.676D-01 0.597D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.110D+01 0.143D+01 0.667D-01 0.602D+00 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=2.58D-04 MaxDP=1.26D-02 DE=-7.04D-04 OVMax= 7.74D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43261862006050 Delta-E= -0.000054194518 Rises=F Damp=F + DIIS: error= 9.65D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43261862006050 IErMin= 5 ErrMin= 9.65D-04 + ErrMax= 9.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 1.77D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 + Coeff-Com: -0.333D+00 0.439D+00-0.102D+00-0.921D+00 0.192D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.330D+00 0.434D+00-0.101D+00-0.912D+00 0.191D+01 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=4.13D-04 MaxDP=1.56D-02 DE=-5.42D-05 OVMax= 1.62D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43267744509775 Delta-E= -0.000058825037 Rises=F Damp=F + DIIS: error= 2.61D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43267744509775 IErMin= 6 ErrMin= 2.61D-04 + ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 8.82D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 + Coeff-Com: 0.445D-03-0.109D-02 0.251D-01-0.137D-01-0.459D+00 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.443D-03-0.108D-02 0.251D-01-0.136D-01-0.458D+00 0.145D+01 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=1.60D-04 MaxDP=6.98D-03 DE=-5.88D-05 OVMax= 5.97D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43268212069930 Delta-E= -0.000004675602 Rises=F Damp=F + DIIS: error= 2.13D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43268212069930 IErMin= 7 ErrMin= 2.13D-06 + ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 6.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.263D-02-0.346D-02 0.952D-03 0.295D-02-0.148D-01 0.258D-01 + Coeff-Com: 0.986D+00 + Coeff: 0.263D-02-0.346D-02 0.952D-03 0.295D-02-0.148D-01 0.258D-01 + Coeff: 0.986D+00 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=1.75D-05 DE=-4.68D-06 OVMax= 6.72D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43268212063354 Delta-E= 0.000000000066 Rises=F Damp=F + DIIS: error= 2.12D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -7.43268212069930 IErMin= 8 ErrMin= 2.12D-06 + ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 3.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-04-0.351D-04 0.840D-04 0.316D-04-0.153D-02 0.127D-01 + Coeff-Com: -0.177D+00 0.117D+01 + Coeff: 0.261D-04-0.351D-04 0.840D-04 0.316D-04-0.153D-02 0.127D-01 + Coeff: -0.177D+00 0.117D+01 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=5.52D-05 DE= 6.58D-11 OVMax= 4.90D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -7.43268212095245 Delta-E= -0.000000000319 Rises=F Damp=F + DIIS: error= 1.49D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.43268212095245 IErMin= 9 ErrMin= 1.49D-08 + ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-15 BMatP= 3.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D-05-0.275D-05 0.339D-06 0.274D-04-0.518D-04-0.163D-03 + Coeff-Com: 0.772D-02-0.382D-01 0.103D+01 + Coeff: 0.206D-05-0.275D-05 0.339D-06 0.274D-04-0.518D-04-0.163D-03 + Coeff: 0.772D-02-0.382D-01 0.103D+01 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=5.00D-07 DE=-3.19D-10 OVMax= 2.72D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -7.43268212095246 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.88D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -7.43268212095246 IErMin=10 ErrMin= 1.88D-09 + ErrMax= 1.88D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-17 BMatP= 2.76D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-06 0.257D-06-0.413D-08 0.112D-06 0.200D-06-0.775D-05 + Coeff-Com: 0.249D-03-0.218D-02 0.349D-01 0.967D+00 + Coeff: -0.198D-06 0.257D-06-0.413D-08 0.112D-06 0.200D-06-0.775D-05 + Coeff: 0.249D-03-0.218D-02 0.349D-01 0.967D+00 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=1.25D-09 MaxDP=4.86D-08 DE=-1.42D-14 OVMax= 4.81D-08 + + SCF Done: E(ROHF) = -7.43268212095 A.U. after 10 cycles + NFock= 10 Conv=0.12D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432663962666D+00 PE=-1.714612034400D+01 EE= 2.280774260380D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:46:37 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 46 NOA= 2 NOB= 1 NVA= 44 NVB= 45 + Singles contribution to E2= -0.1595335699D-04 + Leave Link 801 at Fri Apr 5 14:46:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33291123 + LASXX= 12201 LTotXX= 12201 LenRXX= 12201 + LTotAB= 13483 MaxLAS= 141680 LenRXY= 141680 + NonZer= 155204 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 874777 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33291123 + LASXX= 6184 LTotXX= 6184 LenRXX= 70840 + LTotAB= 6162 MaxLAS= 70840 LenRXY= 6162 + NonZer= 77602 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 797898 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3030543588D-04 E2= -0.9915891865D-04 + alpha-beta T2 = 0.1262949411D-02 E2= -0.1116774231D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000648117D+01 + E2 = -0.1128285459D-01 EUMP2 = -0.74439649755388D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74326821210D+01 E(PMP2)= -0.74439649755D+01 + Leave Link 804 at Fri Apr 5 14:46:38 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.17939964D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.8775375D-05 conv= 1.00D-05. + RLE energy= -0.0112687426 + E3= -0.17793207D-02 EROMP3= -0.74457442963D+01 + E4(SDQ)= -0.32020993D-03 ROMP4(SDQ)= -0.74460645062D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11268724E-01 E(Corr)= -7.4439508446 + NORM(A)= 0.10006462D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.6712987D-03 conv= 1.00D-05. + RLE energy= -0.0106571352 + DE(Corr)= -0.13045156E-01 E(CORR)= -7.4457272765 Delta=-1.78D-03 + NORM(A)= 0.10005790D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2278134D-02 conv= 1.00D-05. + RLE energy= -0.0114095553 + DE(Corr)= -0.12931616E-01 E(CORR)= -7.4456137373 Delta= 1.14D-04 + NORM(A)= 0.10006627D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.0550443D-03 conv= 1.00D-05. + RLE energy= -0.0123417382 + DE(Corr)= -0.13071542E-01 E(CORR)= -7.4457536625 Delta=-1.40D-04 + NORM(A)= 0.10007799D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.9343903D-03 conv= 1.00D-05. + RLE energy= -0.0152805009 + DE(Corr)= -0.13246784E-01 E(CORR)= -7.4459289046 Delta=-1.75D-04 + NORM(A)= 0.10012412D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 8.0857811D-03 conv= 1.00D-05. + RLE energy= -0.0134550990 + DE(Corr)= -0.13798176E-01 E(CORR)= -7.4464802967 Delta=-5.51D-04 + NORM(A)= 0.10009384D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 8.6564014D-06 conv= 1.00D-05. + RLE energy= -0.0134560181 + DE(Corr)= -0.13455804E-01 E(CORR)= -7.4461379246 Delta= 3.42D-04 + NORM(A)= 0.10009387D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.0388560D-06 conv= 1.00D-05. + RLE energy= -0.0134560374 + DE(Corr)= -0.13456023E-01 E(CORR)= -7.4461381440 Delta=-2.19D-07 + NORM(A)= 0.10009387D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.1464194D-07 conv= 1.00D-05. + RLE energy= -0.0134560240 + DE(Corr)= -0.13456027E-01 E(CORR)= -7.4461381483 Delta=-4.31D-09 + NORM(A)= 0.10009387D+01 + CI/CC converged in 9 iterations to DelEn=-4.31D-09 Conv= 1.00D-07 ErrA1= 2.15D-07 Conv= 1.00D-05 + Largest amplitude= 3.40D-02 + Time for triples= 11.79 seconds. + T4(CCSD)= -0.16527283D-04 + T5(CCSD)= -0.19536552D-08 + CCSD(T)= -0.74461546775D+01 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:48:07 2019, MaxMem= 33554432 cpu: 13.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (EG) (T2G) (T2G) (EG) (T2G) (?A) (?A) (?A) (A2U) + (?A) (?A) (?A) (T1U) (T1U) (T1U) (EG) (EG) (T2G) + (T2G) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) + (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -2.48495 -0.19631 + Alpha virt. eigenvalues -- 0.01268 0.01268 0.01268 0.02005 0.04125 + Alpha virt. eigenvalues -- 0.04125 0.04125 0.10326 0.10326 0.10326 + Alpha virt. eigenvalues -- 0.10326 0.10326 0.13823 0.13823 0.13823 + Alpha virt. eigenvalues -- 0.16226 0.31076 0.31076 0.31076 0.31076 + Alpha virt. eigenvalues -- 0.31076 0.31906 0.31906 0.31906 0.31906 + Alpha virt. eigenvalues -- 0.31906 0.31906 0.31906 0.47610 0.47610 + Alpha virt. eigenvalues -- 0.47610 0.80529 0.80529 0.80529 0.80529 + Alpha virt. eigenvalues -- 0.80529 0.93068 0.93068 0.93068 0.93068 + Alpha virt. eigenvalues -- 0.93068 0.93068 0.93068 2.67562 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -2.48495 -0.19631 0.01268 0.01268 0.01268 + 1 1 Li 1S 0.76002 -0.11935 0.00000 0.00000 0.00000 + 2 2S -0.28206 0.16606 0.00000 0.00000 0.00000 + 3 3S 0.00582 0.57095 0.00000 0.00000 0.00000 + 4 4S -0.00206 0.52271 0.00000 0.00000 0.00000 + 5 5S 0.00056 0.00737 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.02909 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.02909 + 8 6PZ 0.00000 0.00000 0.00000 0.02909 0.00000 + 9 7PX 0.00000 0.00000 0.19240 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.19240 + 11 7PZ 0.00000 0.00000 0.00000 0.19240 0.00000 + 12 8PX 0.00000 0.00000 -0.34071 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.34071 + 14 8PZ 0.00000 0.00000 0.00000 -0.34071 0.00000 + 15 9PX 0.00000 0.00000 1.18831 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 1.18831 + 17 9PZ 0.00000 0.00000 0.00000 1.18831 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.02005 0.04125 0.04125 0.04125 0.10326 + 1 1 Li 1S 0.02824 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.02438 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.10491 0.00000 0.00000 0.00000 0.00000 + 4 4S -1.09149 0.00000 0.00000 0.00000 0.00000 + 5 5S 1.51505 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.13941 0.00000 + 7 6PY 0.00000 0.13941 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.13941 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.03611 0.00000 + 10 7PY 0.00000 -0.03611 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.03611 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 1.69462 0.00000 + 13 8PY 0.00000 1.69462 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 1.69462 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -1.35001 0.00000 + 16 9PY 0.00000 -1.35001 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -1.35001 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01704 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.12125 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.06486 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.46147 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.17992 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 1.28019 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (T2G)--V (EG)--V (T1U)--V + Eigenvalues -- 0.10326 0.10326 0.10326 0.10326 0.13823 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11290 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.59654 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 2.17224 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.98918 + 18 10D 0 0.00000 0.00000 0.00000 0.12125 0.00000 + 19 10D+1 0.00000 0.12244 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.12244 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 -0.01704 0.00000 + 22 10D-2 0.12244 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.46147 0.00000 + 24 11D+1 0.00000 -0.46601 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.46601 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.06486 0.00000 + 27 11D-2 -0.46601 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 1.28019 0.00000 + 29 12D+1 0.00000 1.29277 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 1.29277 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 -0.17992 0.00000 + 32 12D-2 1.29277 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V + Eigenvalues -- 0.13823 0.13823 0.16226 0.31076 0.31076 + 1 1 Li 1S 0.00000 0.00000 0.10217 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.26526 0.00000 0.00000 + 3 3S 0.00000 0.00000 -2.32269 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.72035 0.00000 0.00000 + 5 5S 0.00000 0.00000 -0.83762 0.00000 0.00000 + 6 6PX -0.11290 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.11290 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX -1.59654 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -1.59654 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 2.17224 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 2.17224 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX -0.98918 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.98918 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 -0.00355 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.25260 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 -0.25258 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.02546 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.80992 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 1.80974 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 -0.01539 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.09381 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 -1.09370 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T2G)--V (EG)--V (T2G)--V V V + Eigenvalues -- 0.31076 0.31076 0.31076 0.31906 0.31906 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 -0.25258 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 -0.25260 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00355 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 -0.25260 0.00000 0.00000 + 23 11D 0 0.00000 1.80974 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 1.80992 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.02546 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 1.80992 0.00000 0.00000 + 28 12D 0 0.00000 -1.09370 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 -1.09381 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.01539 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 -1.09381 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 -0.01718 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.12867 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 -0.25366 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.21928 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.07833 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.58681 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 1.15684 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 1.00004 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V (A2U)--V V V V + Eigenvalues -- 0.31906 0.31906 0.31906 0.31906 0.31906 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.25366 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 -0.21928 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 -0.19475 0.16343 + 36 13F+2 0.01718 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 -0.25424 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 -0.12867 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 -0.16343 -0.19475 + 40 14F 0 1.15684 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 1.00004 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.88819 -0.74534 + 43 14F+2 -0.07833 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 1.15949 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.58681 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.74534 0.88819 + 31 32 33 34 35 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V + Eigenvalues -- 0.47610 0.47610 0.47610 0.80529 0.80529 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 -1.44697 0.00000 0.00000 0.00000 + 7 6PY -1.44697 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -1.44697 0.00000 0.00000 + 9 7PX 0.00000 1.78618 0.00000 0.00000 0.00000 + 10 7PY 1.78618 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 1.78618 0.00000 0.00000 + 12 8PX 0.00000 -1.27567 0.00000 0.00000 0.00000 + 13 8PY -1.27567 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -1.27567 0.00000 0.00000 + 15 9PX 0.00000 0.50679 0.00000 0.00000 0.00000 + 16 9PY 0.50679 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.50679 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 -0.33003 -1.65722 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 -1.65722 0.33003 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.33153 1.66472 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 1.66472 -0.33153 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 -0.13303 -0.66800 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 -0.66800 0.13303 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T2G)--V (T2G)--V (T2G)--V V (A2U)--V + Eigenvalues -- 0.80529 0.80529 0.80529 0.93068 0.93068 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 -1.68977 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 -1.68977 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 -1.68977 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 1.69741 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 1.69741 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 1.69741 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 -0.68112 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 -0.68112 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 -0.68112 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 1.09291 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 1.36513 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.81800 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 -0.61170 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.76406 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 -0.45783 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 0.93068 0.93068 0.93068 0.93068 0.93068 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 1.35977 0.00000 0.00000 0.00000 0.12079 + 34 13F+1 0.00000 1.03186 -0.89379 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 -0.81800 0.00000 + 36 13F+2 -0.12079 0.00000 0.00000 0.00000 1.35977 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.89379 1.03186 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 1.09291 0.00000 + 40 14F 0 -0.76107 0.00000 0.00000 0.00000 -0.06761 + 41 14F+1 0.00000 -0.57753 0.50025 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.45783 0.00000 + 43 14F+2 0.06761 0.00000 0.00000 0.00000 -0.76107 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 -0.50025 -0.57753 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 -0.61170 0.00000 + 46 + (A1G)--V + Eigenvalues -- 2.67562 + 1 1 Li 1S 1.59370 + 2 2S 2.05334 + 3 3S 1.18367 + 4 4S -0.81379 + 5 5S 0.21969 + 6 6PX 0.00000 + 7 6PY 0.00000 + 8 6PZ 0.00000 + 9 7PX 0.00000 + 10 7PY 0.00000 + 11 7PZ 0.00000 + 12 8PX 0.00000 + 13 8PY 0.00000 + 14 8PZ 0.00000 + 15 9PX 0.00000 + 16 9PY 0.00000 + 17 9PZ 0.00000 + 18 10D 0 0.00000 + 19 10D+1 0.00000 + 20 10D-1 0.00000 + 21 10D+2 0.00000 + 22 10D-2 0.00000 + 23 11D 0 0.00000 + 24 11D+1 0.00000 + 25 11D-1 0.00000 + 26 11D+2 0.00000 + 27 11D-2 0.00000 + 28 12D 0 0.00000 + 29 12D+1 0.00000 + 30 12D-1 0.00000 + 31 12D+2 0.00000 + 32 12D-2 0.00000 + 33 13F 0 0.00000 + 34 13F+1 0.00000 + 35 13F-1 0.00000 + 36 13F+2 0.00000 + 37 13F-2 0.00000 + 38 13F+3 0.00000 + 39 13F-3 0.00000 + 40 14F 0 0.00000 + 41 14F+1 0.00000 + 42 14F-1 0.00000 + 43 14F+2 0.00000 + 44 14F-2 0.00000 + 45 14F+3 0.00000 + 46 14F-3 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 0.59187 + 2 2S -0.23419 0.10713 + 3 3S -0.06372 0.09317 0.32601 + 4 4S -0.06395 0.08738 0.29843 0.27323 + 5 5S -0.00046 0.00107 0.00421 0.00385 0.00005 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 0.57763 + 2 2S -0.21437 0.07956 + 3 3S 0.00442 -0.00164 0.00003 + 4 4S -0.00156 0.00058 -0.00001 0.00000 + 5 5S 0.00042 -0.00016 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 1.16951 + 2 2S 0.35549 0.18669 + 3 3S -0.01323 -0.04519 0.32605 + 4 4S -0.00733 -0.02345 0.25135 0.27324 + 5 5S 0.00000 -0.00010 0.00185 0.00284 0.00005 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.50443 0.75608 0.74835 0.00772 + 2 2S 0.47345 0.22333 0.25012 -0.02680 + 3 3S 0.52082 0.51900 0.00182 0.51718 + 4 4S 0.49665 0.49698 -0.00034 0.49732 + 5 5S 0.00465 0.00461 0.00004 0.00458 + 6 6PX 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Li 3.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Li 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.6612 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3667 YY= -8.3667 ZZ= -8.3667 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.8562 YYYY= -42.8562 ZZZZ= -42.8562 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.2854 XXZZ= -14.2854 YYZZ= -14.2854 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714612032802D+01 KE= 7.432663962666D+00 + Symmetry AG KE= 7.432663962666D+00 + Symmetry B1G KE= 4.105554708938D-62 + Symmetry B2G KE= 4.000753165356D-62 + Symmetry B3G KE= 4.531460893815D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -2.484945 3.611985 + 2 (A1G)--O -0.196309 0.208693 + 3 (T1U)--V 0.012683 0.024117 + 4 (T1U)--V 0.012683 0.024117 + 5 (T1U)--V 0.012683 0.024117 + 6 (A1G)--V 0.020051 0.031116 + 7 (T1U)--V 0.041247 0.084934 + 8 (T1U)--V 0.041247 0.084934 + 9 (T1U)--V 0.041247 0.084934 + 10 (EG)--V 0.103260 0.112542 + 11 (T2G)--V 0.103260 0.112542 + 12 (T2G)--V 0.103260 0.112542 + 13 (T2G)--V 0.103260 0.112542 + 14 (EG)--V 0.103260 0.112542 + 15 (T1U)--V 0.138230 0.218502 + 16 (T1U)--V 0.138230 0.218502 + 17 (T1U)--V 0.138230 0.218502 + 18 (A1G)--V 0.162264 0.346306 + 19 (EG)--V 0.310761 0.352345 + 20 (T2G)--V 0.310761 0.352345 + 21 (T2G)--V 0.310761 0.352345 + 22 (EG)--V 0.310761 0.352345 + 23 (T2G)--V 0.310761 0.352345 + 24 V 0.319060 0.335666 + 25 V 0.319060 0.335666 + 26 V 0.319060 0.335666 + 27 (A2U)--V 0.319060 0.335666 + 28 V 0.319060 0.335666 + 29 V 0.319060 0.335666 + 30 V 0.319060 0.335666 + 31 (T1U)--V 0.476100 0.803543 + 32 (T1U)--V 0.476100 0.803543 + 33 (T1U)--V 0.476100 0.803543 + 34 (EG)--V 0.805292 0.940833 + 35 (EG)--V 0.805292 0.940833 + 36 (T2G)--V 0.805292 0.940833 + 37 (T2G)--V 0.805292 0.940833 + 38 (T2G)--V 0.805292 0.940833 + 39 V 0.930683 1.016099 + 40 (A2U)--V 0.930683 1.016099 + 41 V 0.930683 1.016099 + 42 V 0.930683 1.016099 + 43 V 0.930683 1.016099 + 44 V 0.930683 1.016099 + 45 V 0.930683 1.016099 + 46 (A1G)--V 2.675621 7.162698 + Total kinetic energy from orbitals= 7.641357374563D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.16284 282.90034 100.94587 94.36540 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:48:07 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Li1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr + int\\G2\\0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326821\MP + 2=-7.443965\MP3=-7.4457443\PUHF=-7.4326821\PMP2-0=-7.443965\MP4SDQ=-7. + 4460645\CCSD=-7.4461381\CCSD(T)=-7.4461547\RMSD=1.247e-09\PG=OH [O(Li1 + )]\\@ + + + THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. + + -- ZIGGY + Job cpu time: 0 days 0 hours 0 minutes 16.1 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:48:07 2019. diff --git a/G09/Small_core/Atoms/avtz/Mg.g09_zmat b/G09/Small_core/Atoms/avtz/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Small_core/Atoms/avtz/Mg.inp b/G09/Small_core/Atoms/avtz/Mg.inp new file mode 100644 index 0000000..661884b --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Mg.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Small_core/Atoms/avtz/Mg.out b/G09/Small_core/Atoms/avtz/Mg.out new file mode 100644 index 0000000..d823246 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Mg.out @@ -0,0 +1,2170 @@ + Entering Gaussian System, Link 0=g09 + Input=Mg.inp + Output=Mg.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34283.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34284. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:48:08 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Mg + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 24 + AtmWgt= 23.9850450 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 12.0000000 + Leave Link 101 at Fri Apr 5 14:48:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Mg + Framework group OH[O(Mg)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 14:48:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 66 were deleted. + AO basis set (Overlap normalization): + Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1649000000D+06 0.7284663978D-04 + 0.2471000000D+05 0.5655130773D-03 + 0.5628000000D+04 0.2956746840D-02 + 0.1596000000D+04 0.1227125841D-01 + 0.5210000000D+03 0.4264479769D-01 + 0.1880000000D+03 0.1227472434D+00 + 0.7301000000D+02 0.2741814630D+00 + 0.2990000000D+02 0.4005758598D+00 + 0.1254000000D+02 0.2635158449D+00 + 0.4306000000D+01 0.3470335685D-01 + 0.7417000000D+00 0.5027751519D-02 + Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+04 -0.3592771708D-04 + 0.5210000000D+03 -0.2438981411D-03 + 0.1880000000D+03 -0.2467083263D-02 + 0.7301000000D+02 -0.1286847819D-01 + 0.2990000000D+02 -0.5657331513D-01 + 0.1254000000D+02 -0.8419644668D-01 + 0.4306000000D+01 0.1950408446D+00 + 0.1826000000D+01 0.5662146720D+00 + 0.7417000000D+00 0.3618685040D+00 + Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5210000000D+03 0.5330378663D-05 + 0.7301000000D+02 0.2440216066D-03 + 0.2990000000D+02 0.8853848983D-03 + 0.1254000000D+02 0.3091029187D-02 + 0.4306000000D+01 -0.1141639583D-01 + 0.1826000000D+01 -0.7041727597D-01 + 0.7417000000D+00 -0.2870483765D+00 + 0.7612000000D-01 0.1091535994D+01 + Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1457000000D+00 0.1000000000D+01 + Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3310000000D-01 0.1000000000D+01 + Atom Mg1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1357220000D-01 0.1000000000D+01 + Atom Mg1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.3169000000D+03 0.2074665815D-02 + 0.7486000000D+02 0.1628176910D-01 + 0.2372000000D+02 0.7384205981D-01 + 0.8669000000D+01 0.2142052614D+00 + 0.3363000000D+01 0.3819521783D+00 + 0.1310000000D+01 0.3978743716D+00 + 0.4911000000D+00 0.1525000654D+00 + Atom Mg1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.2372000000D+02 -0.1083719177D-02 + 0.8669000000D+01 -0.6019129471D-02 + 0.3363000000D+01 -0.2024619303D-01 + 0.1310000000D+01 -0.4432394861D-01 + 0.4911000000D+00 -0.8205727008D-01 + 0.2364000000D+00 0.1088480591D+01 + Atom Mg1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.8733000000D-01 0.1000000000D+01 + Atom Mg1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3237000000D-01 0.1000000000D+01 + Atom Mg1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.9172200000D-02 0.1000000000D+01 + Atom Mg1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1260000000D+00 0.1000000000D+01 + Atom Mg1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+00 0.1000000000D+01 + Atom Mg1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.2511115000D-01 0.1000000000D+01 + Atom Mg1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.2520000000D+00 0.1000000000D+01 + Atom Mg1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.6751951000D-01 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 symmetry adapted cartesian basis functions of B1U symmetry. + There are 11 symmetry adapted cartesian basis functions of B2U symmetry. + There are 11 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 50 basis functions, 117 primitive gaussians, 59 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:48:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 3.59D-02 NBF= 12 3 3 3 2 9 9 9 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 + Leave Link 302 at Fri Apr 5 14:48:08 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:48:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 9.17D-03 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -199.341075192914 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Apr 5 14:48:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2828289. + IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 + LenX= 33302248 LenY= 33298326 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -199.598322735370 + DIIS: error= 5.56D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -199.598322735370 IErMin= 1 ErrMin= 5.56D-02 + ErrMax= 5.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-02 BMatP= 3.82D-02 + IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.296 Goal= None Shift= 0.000 + GapD= 0.296 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.79D-03 MaxDP=9.94D-02 OVMax= 2.24D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -199.605797430565 Delta-E= -0.007474695195 Rises=F Damp=T + DIIS: error= 2.68D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -199.605797430565 IErMin= 2 ErrMin= 2.68D-02 + ErrMax= 2.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-03 BMatP= 3.82D-02 + IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01 + Coeff-Com: -0.939D+00 0.194D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.687D+00 0.169D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=2.33D-03 MaxDP=4.80D-02 DE=-7.47D-03 OVMax= 7.56D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -199.613329776098 Delta-E= -0.007532345533 Rises=F Damp=F + DIIS: error= 8.14D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -199.613329776098 IErMin= 3 ErrMin= 8.14D-04 + ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 9.05D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03 + Coeff-Com: 0.241D+00-0.502D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.239D+00-0.498D+00 0.126D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=1.89D-04 MaxDP=4.27D-03 DE=-7.53D-03 OVMax= 4.01D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -199.613350595963 Delta-E= -0.000020819865 Rises=F Damp=F + DIIS: error= 9.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -199.613350595963 IErMin= 4 ErrMin= 9.22D-05 + ErrMax= 9.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 7.40D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.458D-01 0.950D-01-0.271D+00 0.122D+01 + Coeff: -0.458D-01 0.950D-01-0.271D+00 0.122D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=2.79D-05 MaxDP=6.93D-04 DE=-2.08D-05 OVMax= 7.97D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -199.613351081769 Delta-E= -0.000000485806 Rises=F Damp=F + DIIS: error= 1.47D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -199.613351081769 IErMin= 5 ErrMin= 1.47D-05 + ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D-02-0.763D-02 0.258D-01-0.221D+00 0.120D+01 + Coeff: 0.368D-02-0.763D-02 0.258D-01-0.221D+00 0.120D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=4.17D-06 MaxDP=1.33D-04 DE=-4.86D-07 OVMax= 1.40D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -199.613351092859 Delta-E= -0.000000011090 Rises=F Damp=F + DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -199.613351092859 IErMin= 6 ErrMin= 1.74D-06 + ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.960D-03 0.197D-02-0.648D-02 0.633D-01-0.417D+00 0.136D+01 + Coeff: -0.960D-03 0.197D-02-0.648D-02 0.633D-01-0.417D+00 0.136D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=9.65D-07 MaxDP=2.01D-05 DE=-1.11D-08 OVMax= 2.25D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -199.613351093073 Delta-E= -0.000000000214 Rises=F Damp=F + DIIS: error= 1.22D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -199.613351093073 IErMin= 7 ErrMin= 1.22D-07 + ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D-03-0.477D-03 0.153D-02-0.147D-01 0.971D-01-0.347D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.233D-03-0.477D-03 0.153D-02-0.147D-01 0.971D-01-0.347D+00 + Coeff: 0.126D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=2.53D-06 DE=-2.14D-10 OVMax= 1.39D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -199.613351093074 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.69D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -199.613351093074 IErMin= 8 ErrMin= 6.69D-09 + ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-16 BMatP= 1.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.846D-05 0.172D-04-0.476D-04 0.437D-03-0.240D-02 0.716D-02 + Coeff-Com: -0.423D-01 0.104D+01 + Coeff: -0.846D-05 0.172D-04-0.476D-04 0.437D-03-0.240D-02 0.716D-02 + Coeff: -0.423D-01 0.104D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=3.46D-09 MaxDP=9.29D-08 DE=-5.40D-13 OVMax= 4.48D-08 + + SCF Done: E(ROHF) = -199.613351093 A.U. after 8 cycles + NFock= 8 Conv=0.35D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.996092215259D+02 PE=-4.790378231424D+02 EE= 7.981525052343D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:48:10 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 9.17D-03 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.14D-05 + Largest core mixing into a valence orbital is 1.29D-05 + Largest valence mixing into a core orbital is 2.14D-05 + Largest core mixing into a valence orbital is 1.29D-05 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 49 NOA= 5 NOB= 5 NVA= 44 NVB= 44 + Singles contribution to E2= -0.5002626834D-18 + Leave Link 801 at Fri Apr 5 14:48:11 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33266427 + LASXX= 34791 LTotXX= 34791 LenRXX= 34791 + LTotAB= 38311 MaxLAS= 433650 LenRXY= 433650 + NonZer= 470400 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1779161 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33266427 + LASXX= 34791 LTotXX= 34791 LenRXX= 433650 + LTotAB= 30696 MaxLAS= 433650 LenRXY= 30696 + NonZer= 470400 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1775066 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5741867446D-03 E2= -0.2971472205D-02 + alpha-beta T2 = 0.3010595950D-01 E2= -0.3704609084D-01 + beta-beta T2 = 0.5741867446D-03 E2= -0.2971472205D-02 + ANorm= 0.1015506934D+01 + E2 = -0.4298903525D-01 EUMP2 = -0.19965634012832D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19961335109D+03 E(PMP2)= -0.19965634013D+03 + Leave Link 804 at Fri Apr 5 14:48:13 2019, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.68211688D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.0254363D-03 conv= 1.00D-05. + RLE energy= -0.0421354410 + E3= -0.59502822D-02 EROMP3= -0.19966229041D+03 + E4(SDQ)= -0.25065159D-02 ROMP4(SDQ)= -0.19966479693D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.42118149E-01 E(Corr)= -199.65546924 + NORM(A)= 0.10144545D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.5219374D-02 conv= 1.00D-05. + RLE energy= -0.0427166581 + DE(Corr)= -0.47844762E-01 E(CORR)= -199.66119586 Delta=-5.73D-03 + NORM(A)= 0.10152667D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.9609143D-02 conv= 1.00D-05. + RLE energy= -0.0486912272 + DE(Corr)= -0.48131775E-01 E(CORR)= -199.66148287 Delta=-2.87D-04 + NORM(A)= 0.10255705D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.5521357D-02 conv= 1.00D-05. + RLE energy= -0.0491161059 + DE(Corr)= -0.50845519E-01 E(CORR)= -199.66419661 Delta=-2.71D-03 + NORM(A)= 0.10270981D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0359035D-02 conv= 1.00D-05. + RLE energy= -0.0535779841 + DE(Corr)= -0.51171290E-01 E(CORR)= -199.66452238 Delta=-3.26D-04 + NORM(A)= 0.10385411D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.7401048D-03 conv= 1.00D-05. + RLE energy= -0.0529310216 + DE(Corr)= -0.53240854E-01 E(CORR)= -199.66659195 Delta=-2.07D-03 + NORM(A)= 0.10367076D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.4734255D-04 conv= 1.00D-05. + RLE energy= -0.0529536251 + DE(Corr)= -0.52946692E-01 E(CORR)= -199.66629778 Delta= 2.94D-04 + NORM(A)= 0.10367723D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.1897005D-05 conv= 1.00D-05. + RLE energy= -0.0529594246 + DE(Corr)= -0.52956739E-01 E(CORR)= -199.66630783 Delta=-1.00D-05 + NORM(A)= 0.10367905D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.8409065D-06 conv= 1.00D-05. + RLE energy= -0.0529594992 + DE(Corr)= -0.52959467E-01 E(CORR)= -199.66631056 Delta=-2.73D-06 + NORM(A)= 0.10367910D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6036240D-06 conv= 1.00D-05. + RLE energy= -0.0529594878 + DE(Corr)= -0.52959510E-01 E(CORR)= -199.66631060 Delta=-4.28D-08 + NORM(A)= 0.10367910D+01 + CI/CC converged in 10 iterations to DelEn=-4.28D-08 Conv= 1.00D-07 ErrA1= 2.60D-06 Conv= 1.00D-05 + Largest amplitude= 7.75D-02 + Time for triples= 144.57 seconds. + T4(CCSD)= -0.93179715D-03 + T5(CCSD)= 0.31116404D-04 + CCSD(T)= -0.19966721128D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:04:11 2019, MaxMem= 33554432 cpu: 150.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G) + (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) + (T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) + (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -49.03188 -3.76772 -2.28213 -2.28213 -2.28213 + Alpha occ. eigenvalues -- -0.25306 + Alpha virt. eigenvalues -- 0.01616 0.01616 0.01616 0.03180 0.05514 + Alpha virt. eigenvalues -- 0.05514 0.05514 0.08166 0.08166 0.08166 + Alpha virt. eigenvalues -- 0.08166 0.08166 0.20837 0.20837 0.20837 + Alpha virt. eigenvalues -- 0.21293 0.28475 0.28475 0.28475 0.28475 + Alpha virt. eigenvalues -- 0.28475 0.28475 0.28475 0.35645 0.35645 + Alpha virt. eigenvalues -- 0.35645 0.35645 0.35645 0.73576 0.73576 + Alpha virt. eigenvalues -- 0.73576 0.99915 0.99915 0.99915 0.99915 + Alpha virt. eigenvalues -- 0.99915 1.06029 1.06029 1.06029 1.06029 + Alpha virt. eigenvalues -- 1.06029 1.06029 1.06029 1.29655 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -49.03188 -3.76772 -2.28213 -2.28213 -2.28213 + 1 1 Mg 1S 1.00201 -0.25323 0.00000 0.00000 0.00000 + 2 2S -0.00768 1.02257 0.00000 0.00000 0.00000 + 3 3S 0.00076 -0.01206 0.00000 0.00000 0.00000 + 4 4S -0.00087 0.02147 0.00000 0.00000 0.00000 + 5 5S -0.00036 0.00453 0.00000 0.00000 0.00000 + 6 6S 0.00009 -0.00105 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 1.00032 + 8 7PY 0.00000 0.00000 0.00000 1.00032 0.00000 + 9 7PZ 0.00000 0.00000 1.00032 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00417 + 11 8PY 0.00000 0.00000 0.00000 -0.00417 0.00000 + 12 8PZ 0.00000 0.00000 -0.00417 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00671 + 14 9PY 0.00000 0.00000 0.00000 0.00671 0.00000 + 15 9PZ 0.00000 0.00000 0.00671 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00217 + 17 10PY 0.00000 0.00000 0.00000 -0.00217 0.00000 + 18 10PZ 0.00000 0.00000 -0.00217 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00056 + 20 11PY 0.00000 0.00000 0.00000 0.00056 0.00000 + 21 11PZ 0.00000 0.00000 0.00056 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.25306 0.01616 0.01616 0.01616 0.03180 + 1 1 Mg 1S 0.04885 0.00000 0.00000 0.00000 -0.01032 + 2 2S -0.20421 0.00000 0.00000 0.00000 0.10027 + 3 3S 0.50246 0.00000 0.00000 0.00000 0.06052 + 4 4S 0.25991 0.00000 0.00000 0.00000 -0.01267 + 5 5S 0.32265 0.00000 0.00000 0.00000 -1.54346 + 6 6S 0.00262 0.00000 0.00000 0.00000 1.98350 + 7 7PX 0.00000 -0.04189 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.04189 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.04189 0.00000 + 10 8PX 0.00000 0.01756 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.01756 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.01756 0.00000 + 13 9PX 0.00000 0.16319 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.16319 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.16319 0.00000 + 16 10PX 0.00000 -0.02032 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -0.02032 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.02032 0.00000 + 19 11PX 0.00000 0.95611 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.95611 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.95611 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.05514 0.05514 0.05514 0.08166 0.08166 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.09354 0.00000 0.00000 + 8 7PY 0.00000 -0.09354 0.00000 0.00000 0.00000 + 9 7PZ -0.09354 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.12913 0.00000 0.00000 + 11 8PY 0.00000 0.12913 0.00000 0.00000 0.00000 + 12 8PZ 0.12913 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -0.00621 0.00000 0.00000 + 14 9PY 0.00000 -0.00621 0.00000 0.00000 0.00000 + 15 9PZ -0.00621 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 1.21349 0.00000 0.00000 + 17 10PY 0.00000 1.21349 0.00000 0.00000 0.00000 + 18 10PZ 1.21349 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -0.89069 0.00000 0.00000 + 20 11PY 0.00000 -0.89069 0.00000 0.00000 0.00000 + 21 11PZ -0.89069 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.01099 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.05046 + 25 12D+2 0.00000 0.00000 0.00000 -0.04925 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.00808 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.03710 + 30 13D+2 0.00000 0.00000 0.00000 0.03621 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.22062 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 1.01323 + 35 14D+2 0.00000 0.00000 0.00000 0.98891 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V + Eigenvalues -- 0.08166 0.08166 0.08166 0.20837 0.20837 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.15694 + 8 7PY 0.00000 0.00000 0.00000 -0.15694 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.11242 + 11 8PY 0.00000 0.00000 0.00000 -0.11242 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 1.76224 + 14 9PY 0.00000 0.00000 0.00000 1.76224 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -1.73455 + 17 10PY 0.00000 0.00000 0.00000 -1.73455 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.53504 + 20 11PY 0.00000 0.00000 0.00000 0.53504 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.04925 0.00000 0.00000 + 23 12D+1 0.00000 -0.05046 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.01099 0.00000 0.00000 + 26 12D-2 -0.05046 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.03621 0.00000 0.00000 + 28 13D+1 0.00000 0.03710 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00808 0.00000 0.00000 + 31 13D-2 0.03710 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.98891 0.00000 0.00000 + 33 14D+1 0.00000 1.01323 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.22062 0.00000 0.00000 + 36 14D-2 1.01323 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T1U)--V (A1G)--V V V V + Eigenvalues -- 0.20837 0.21293 0.28475 0.28475 0.28475 + 1 1 Mg 1S 0.00000 -0.05346 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.10140 0.00000 0.00000 0.00000 + 3 3S 0.00000 -1.61774 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.81205 0.00000 0.00000 0.00000 + 5 5S 0.00000 3.68676 0.00000 0.00000 0.00000 + 6 6S 0.00000 -1.61822 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ -0.15694 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.11242 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 1.76224 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ -1.73455 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.53504 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 -0.06388 -0.01366 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.06291 + 40 15F+2 0.00000 0.00000 0.01366 -0.06388 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.01760 + 44 16F 0 0.00000 0.00000 1.00178 0.21426 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.98654 + 47 16F+2 0.00000 0.00000 -0.21426 1.00178 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.27607 + 26 27 28 29 30 + V (A2U)--V V V (EG)--V + Eigenvalues -- 0.28475 0.28475 0.28475 0.28475 0.35645 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 1.16624 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.10526 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.13134 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.01185 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.37870 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.03418 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 -0.06099 0.00000 0.00000 0.02340 0.00000 + 39 15F-1 0.00000 0.00000 0.01760 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 -0.06532 0.00000 0.00000 0.00000 + 42 15F+3 -0.02340 0.00000 0.00000 -0.06099 0.00000 + 43 15F-3 0.00000 0.00000 -0.06291 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.95646 0.00000 0.00000 -0.36697 0.00000 + 46 16F-1 0.00000 0.00000 -0.27607 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 1.02444 0.00000 0.00000 0.00000 + 49 16F+3 0.36697 0.00000 0.00000 0.95646 0.00000 + 50 16F-3 0.00000 0.00000 0.98654 0.00000 0.00000 + 31 32 33 34 35 + (T2G)--V (EG)--V (T2G)--V (T2G)--V (T1U)--V + Eigenvalues -- 0.35645 0.35645 0.35645 0.35645 0.73576 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.29486 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -1.89944 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 2.11266 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -1.00891 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.25524 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.10526 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 1.17099 0.00000 + 24 12D-1 0.00000 0.00000 1.17099 0.00000 0.00000 + 25 12D+2 0.00000 1.16624 0.00000 0.00000 0.00000 + 26 12D-2 1.17099 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.01185 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 -0.13187 0.00000 + 29 13D-1 0.00000 0.00000 -0.13187 0.00000 0.00000 + 30 13D+2 0.00000 -0.13134 0.00000 0.00000 0.00000 + 31 13D-2 -0.13187 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -0.03418 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 -0.38023 0.00000 + 34 14D-1 0.00000 0.00000 -0.38023 0.00000 0.00000 + 35 14D+2 0.00000 -0.37870 0.00000 0.00000 0.00000 + 36 14D-2 -0.38023 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T1U)--V (T1U)--V (EG)--V (EG)--V (T2G)--V + Eigenvalues -- 0.73576 0.73576 0.99915 0.99915 0.99915 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.29486 0.00000 0.00000 0.00000 + 9 7PZ 0.29486 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -1.89944 0.00000 0.00000 0.00000 + 12 8PZ -1.89944 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 2.11266 0.00000 0.00000 0.00000 + 15 9PZ 2.11266 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -1.00891 0.00000 0.00000 0.00000 + 18 10PZ -1.00891 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.25524 0.00000 0.00000 0.00000 + 21 11PZ 0.25524 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.31191 -1.07071 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -1.07071 0.31191 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.11521 + 27 13D 0 0.00000 0.00000 0.42392 1.45521 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 1.45521 -0.42392 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 1.51570 + 32 14D 0 0.00000 0.00000 0.05615 0.19274 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.19274 -0.05615 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.20075 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (T2G)--V (T2G)--V V V V + Eigenvalues -- 0.99915 0.99915 1.06029 1.06029 1.06029 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -1.11521 0.00000 0.00000 0.00000 + 24 12D-1 -1.11521 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 1.51570 0.00000 0.00000 0.00000 + 29 13D-1 1.51570 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.20075 0.00000 0.00000 0.00000 + 34 14D-1 0.20075 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 1.08916 0.00000 + 38 15F+1 0.00000 0.00000 0.92785 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.99317 + 40 15F+2 0.00000 0.00000 0.00000 -0.04164 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.57191 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.44900 + 44 16F 0 0.00000 0.00000 0.00000 -0.37759 0.00000 + 45 16F+1 0.00000 0.00000 -0.32167 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.34432 + 47 16F+2 0.00000 0.00000 0.00000 0.01444 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 -0.19827 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.15566 + 46 47 48 49 50 + (A2U)--V V V V (A1G)--V + Eigenvalues -- 1.06029 1.06029 1.06029 1.06029 1.29655 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 -0.02143 + 2 2S 0.00000 0.00000 0.00000 0.00000 2.22898 + 3 3S 0.00000 0.00000 0.00000 0.00000 5.60429 + 4 4S 0.00000 0.00000 0.00000 0.00000 -3.41231 + 5 5S 0.00000 0.00000 0.00000 0.00000 -4.12603 + 6 6S 0.00000 0.00000 0.00000 0.00000 1.31892 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.04164 0.00000 + 38 15F+1 0.00000 0.00000 -0.57191 0.00000 0.00000 + 39 15F-1 0.00000 -0.44900 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 1.08916 0.00000 + 41 15F-2 1.08995 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.92785 0.00000 0.00000 + 43 15F-3 0.00000 0.99317 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 -0.01444 0.00000 + 45 16F+1 0.00000 0.00000 0.19827 0.00000 0.00000 + 46 16F-1 0.00000 0.15566 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 -0.37759 0.00000 + 48 16F-2 -0.37787 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 -0.32167 0.00000 0.00000 + 50 16F-3 0.00000 -0.34432 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.07054 + 2 2S -0.27661 1.08741 + 3 3S 0.02836 -0.11494 0.25261 + 4 4S 0.00639 -0.03112 0.13033 0.06802 + 5 5S 0.01425 -0.06126 0.16206 0.08396 0.10412 + 6 6S 0.00049 -0.00161 0.00133 0.00066 0.00084 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 1.00064 + 8 7PY 0.00000 0.00000 1.00064 + 9 7PZ 0.00000 0.00000 0.00000 1.00064 + 10 8PX 0.00000 -0.00417 0.00000 0.00000 0.00002 + 11 8PY 0.00000 0.00000 -0.00417 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.00417 0.00000 + 13 9PX 0.00000 0.00671 0.00000 0.00000 -0.00003 + 14 9PY 0.00000 0.00000 0.00671 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00671 0.00000 + 16 10PX 0.00000 -0.00217 0.00000 0.00000 0.00001 + 17 10PY 0.00000 0.00000 -0.00217 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.00217 0.00000 + 19 11PX 0.00000 0.00056 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00056 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00056 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00002 + 12 8PZ 0.00000 0.00002 + 13 9PX 0.00000 0.00000 0.00004 + 14 9PY -0.00003 0.00000 0.00000 0.00004 + 15 9PZ 0.00000 -0.00003 0.00000 0.00000 0.00004 + 16 10PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 17 10PY 0.00001 0.00000 0.00000 -0.00001 0.00000 + 18 10PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.07054 + 2 2S -0.27661 1.08741 + 3 3S 0.02836 -0.11494 0.25261 + 4 4S 0.00639 -0.03112 0.13033 0.06802 + 5 5S 0.01425 -0.06126 0.16206 0.08396 0.10412 + 6 6S 0.00049 -0.00161 0.00133 0.00066 0.00084 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00001 + 7 7PX 0.00000 1.00064 + 8 7PY 0.00000 0.00000 1.00064 + 9 7PZ 0.00000 0.00000 0.00000 1.00064 + 10 8PX 0.00000 -0.00417 0.00000 0.00000 0.00002 + 11 8PY 0.00000 0.00000 -0.00417 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.00417 0.00000 + 13 9PX 0.00000 0.00671 0.00000 0.00000 -0.00003 + 14 9PY 0.00000 0.00000 0.00671 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00671 0.00000 + 16 10PX 0.00000 -0.00217 0.00000 0.00000 0.00001 + 17 10PY 0.00000 0.00000 -0.00217 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.00217 0.00000 + 19 11PX 0.00000 0.00056 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00056 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00056 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00002 + 12 8PZ 0.00000 0.00002 + 13 9PX 0.00000 0.00000 0.00004 + 14 9PY -0.00003 0.00000 0.00000 0.00004 + 15 9PZ 0.00000 -0.00003 0.00000 0.00000 0.00004 + 16 10PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 17 10PY 0.00001 0.00000 0.00000 -0.00001 0.00000 + 18 10PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Mg 1S 2.14107 + 2 2S -0.14017 2.17483 + 3 3S -0.00243 -0.00082 0.50521 + 4 4S 0.00085 -0.02956 0.20806 0.13603 + 5 5S 0.00064 -0.02210 0.28451 0.11496 0.20825 + 6 6S 0.00001 -0.00031 0.00164 0.00055 0.00146 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 2.00129 + 8 7PY 0.00000 0.00000 2.00129 + 9 7PZ 0.00000 0.00000 0.00000 2.00129 + 10 8PX 0.00000 -0.00253 0.00000 0.00000 0.00003 + 11 8PY 0.00000 0.00000 -0.00253 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.00253 0.00000 + 13 9PX 0.00000 0.00210 0.00000 0.00000 -0.00004 + 14 9PY 0.00000 0.00000 0.00210 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00210 0.00000 + 16 10PX 0.00000 -0.00023 0.00000 0.00000 0.00001 + 17 10PY 0.00000 0.00000 -0.00023 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 + 19 11PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00003 + 12 8PZ 0.00000 0.00003 + 13 9PX 0.00000 0.00000 0.00009 + 14 9PY -0.00004 0.00000 0.00000 0.00009 + 15 9PZ 0.00000 -0.00004 0.00000 0.00000 0.00009 + 16 10PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 17 10PY 0.00001 0.00000 0.00000 -0.00002 0.00000 + 18 10PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00001 + 17 10PY 0.00000 0.00001 + 18 10PZ 0.00000 0.00000 0.00001 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Mg 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.98188 0.99094 0.99094 0.00000 + 3 3S 0.99617 0.49809 0.49809 0.00000 + 4 4S 0.43090 0.21545 0.21545 0.00000 + 5 5S 0.58771 0.29385 0.29385 0.00000 + 6 6S 0.00337 0.00168 0.00168 0.00000 + 7 7PX 2.00063 1.00032 1.00032 0.00000 + 8 7PY 2.00063 1.00032 1.00032 0.00000 + 9 7PZ 2.00063 1.00032 1.00032 0.00000 + 10 8PX -0.00254 -0.00127 -0.00127 0.00000 + 11 8PY -0.00254 -0.00127 -0.00127 0.00000 + 12 8PZ -0.00254 -0.00127 -0.00127 0.00000 + 13 9PX 0.00212 0.00106 0.00106 0.00000 + 14 9PY 0.00212 0.00106 0.00106 0.00000 + 15 9PZ 0.00212 0.00106 0.00106 0.00000 + 16 10PX -0.00024 -0.00012 -0.00012 0.00000 + 17 10PY -0.00024 -0.00012 -0.00012 0.00000 + 18 10PZ -0.00024 -0.00012 -0.00012 0.00000 + 19 11PX 0.00001 0.00001 0.00001 0.00000 + 20 11PY 0.00001 0.00001 0.00001 0.00000 + 21 11PZ 0.00001 0.00001 0.00001 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Mg 12.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Mg 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Mg 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Mg 0.000000 0.000000 + Electronic spatial extent (au): = 29.6197 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.2799 YY= -13.2799 ZZ= -13.2799 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.8491 YYYY= -41.8491 ZZZZ= -41.8491 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.9497 XXZZ= -13.9497 YYZZ= -13.9497 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-4.790378234196D+02 KE= 1.996092215259D+02 + Symmetry AG KE= 1.531043574051D+02 + Symmetry B1G KE= 3.551071904609D-61 + Symmetry B2G KE= 3.599046170512D-61 + Symmetry B3G KE= 3.089603979884D-61 + Symmetry AU KE= 6.022079015001D-62 + Symmetry B1U KE= 1.550162137358D+01 + Symmetry B2U KE= 1.550162137358D+01 + Symmetry B3U KE= 1.550162137358D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -49.031881 67.274014 + 2 (A1G)--O -3.767717 8.742451 + 3 (T1U)--O -2.282131 7.750811 + 4 (T1U)--O -2.282131 7.750811 + 5 (T1U)--O -2.282131 7.750811 + 6 (A1G)--O -0.253060 0.535714 + 7 (T1U)--V 0.016163 0.043238 + 8 (T1U)--V 0.016163 0.043238 + 9 (T1U)--V 0.016163 0.043238 + 10 (A1G)--V 0.031796 0.071375 + 11 (T1U)--V 0.055135 0.179398 + 12 (T1U)--V 0.055135 0.179398 + 13 (T1U)--V 0.055135 0.179398 + 14 (EG)--V 0.081664 0.087124 + 15 (T2G)--V 0.081664 0.087124 + 16 (T2G)--V 0.081664 0.087124 + 17 (T2G)--V 0.081664 0.087124 + 18 (EG)--V 0.081664 0.087124 + 19 (T1U)--V 0.208366 0.459668 + 20 (T1U)--V 0.208366 0.459668 + 21 (T1U)--V 0.208366 0.459668 + 22 (A1G)--V 0.212933 0.521281 + 23 V 0.284748 0.297952 + 24 V 0.284748 0.297952 + 25 V 0.284748 0.297952 + 26 V 0.284748 0.297952 + 27 (A2U)--V 0.284748 0.297952 + 28 V 0.284748 0.297952 + 29 V 0.284748 0.297952 + 30 (EG)--V 0.356452 0.450160 + 31 (T2G)--V 0.356452 0.450160 + 32 (EG)--V 0.356452 0.450160 + 33 (T2G)--V 0.356452 0.450160 + 34 (T2G)--V 0.356452 0.450160 + 35 (T1U)--V 0.735757 1.813620 + 36 (T1U)--V 0.735757 1.813620 + 37 (T1U)--V 0.735757 1.813620 + 38 (EG)--V 0.999148 1.365547 + 39 (EG)--V 0.999148 1.365547 + 40 (T2G)--V 0.999148 1.365547 + 41 (T2G)--V 0.999148 1.365547 + 42 (T2G)--V 0.999148 1.365547 + 43 V 1.060285 1.232041 + 44 V 1.060285 1.232041 + 45 V 1.060285 1.232041 + 46 (A2U)--V 1.060285 1.232041 + 47 V 1.060285 1.232041 + 48 V 1.060285 1.232041 + 49 V 1.060285 1.232041 + 50 (A1G)--V 1.296551 4.391879 + Total kinetic energy from orbitals= 1.996092215259D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Mg(25) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:04:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Mg1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + \\G2\\0,1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.6133511\MP2 + =-199.6563401\MP3=-199.6622904\PUHF=-199.6133511\PMP2-0=-199.6563401\M + P4SDQ=-199.6647969\CCSD=-199.6663106\CCSD(T)=-199.6672113\RMSD=3.465e- + 09\PG=OH [O(Mg1)]\\@ + + + ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. + Job cpu time: 0 days 0 hours 2 minutes 34.3 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:04:12 2019. diff --git a/G09/Small_core/Atoms/avtz/N.g09_zmat b/G09/Small_core/Atoms/avtz/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Small_core/Atoms/avtz/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Small_core/Atoms/avtz/N.inp b/G09/Small_core/Atoms/avtz/N.inp new file mode 100644 index 0000000..4727abf --- /dev/null +++ b/G09/Small_core/Atoms/avtz/N.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Small_core/Atoms/avtz/N.out b/G09/Small_core/Atoms/avtz/N.out new file mode 100644 index 0000000..1b490a9 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/N.out @@ -0,0 +1,2011 @@ + Entering Gaussian System, Link 0=g09 + Input=N.inp + Output=N.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34376.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34377. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:04:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + N + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 14 + AtmWgt= 14.0030740 + NucSpn= 2 + AtZEff= 0.0000000 + NQMom= 2.0440000 + NMagM= 0.4037610 + AtZNuc= 7.0000000 + Leave Link 101 at Fri Apr 5 15:04:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry N(4) + Framework group OH[O(N)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 15:04:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 30 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.5760000000D-01 0.1000000000D+01 + Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.4910000000D-01 0.1000000000D+01 + Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.1093000000D+01 0.1000000000D+01 + Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.3640000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 72 primitive gaussians, 55 cartesian basis functions + 5 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:04:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 9.13D-02 NBF= 11 3 3 3 2 8 8 8 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 + Leave Link 302 at Fri Apr 5 15:04:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:04:14 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.1524206760683 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (A2U) (?A) + (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) + (T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) + (EG) (EG) (T2G) (T2G) (T2G) (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Apr 5 15:04:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2573764. + IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 + LenX= 33365414 LenY= 33361948 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.3704917839008 + DIIS: error= 6.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.3704917839008 IErMin= 1 ErrMin= 6.89D-02 + ErrMax= 6.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-02 BMatP= 7.63D-02 + IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.290 Goal= None Shift= 0.000 + GapD= 0.290 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.46D-03 MaxDP=7.77D-02 OVMax= 1.50D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -54.3779184084964 Delta-E= -0.007426624596 Rises=F Damp=T + DIIS: error= 3.23D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.3779184084964 IErMin= 2 ErrMin= 3.23D-02 + ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.63D-02 + IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01 + Coeff-Com: -0.229D+00 0.123D+01 + Coeff-En: 0.353D+00 0.647D+00 + Coeff: -0.410D-01 0.104D+01 + Gap= 0.246 Goal= None Shift= 0.000 + RMSDP=4.00D-03 MaxDP=6.78D-02 DE=-7.43D-03 OVMax= 1.78D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -54.3756805720087 Delta-E= 0.002237836488 Rises=F Damp=F + DIIS: error= 3.10D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -54.3779184084964 IErMin= 3 ErrMin= 3.10D-02 + ErrMax= 3.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.73D-02 + IDIUse=3 WtCom= 6.90D-01 WtEn= 3.10D-01 + Coeff-Com: -0.373D+00 0.743D+00 0.629D+00 + Coeff-En: 0.000D+00 0.529D+00 0.471D+00 + Coeff: -0.257D+00 0.677D+00 0.580D+00 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=2.86D-03 MaxDP=4.91D-02 DE= 2.24D-03 OVMax= 8.92D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -54.3964571511773 Delta-E= -0.020776579169 Rises=F Damp=F + DIIS: error= 6.59D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.3964571511773 IErMin= 4 ErrMin= 6.59D-03 + ErrMax= 6.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-04 BMatP= 1.40D-02 + IDIUse=3 WtCom= 9.34D-01 WtEn= 6.59D-02 + Coeff-Com: -0.173D+00 0.328D+00 0.151D+00 0.694D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.162D+00 0.306D+00 0.141D+00 0.715D+00 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=3.70D-04 MaxDP=5.63D-03 DE=-2.08D-02 OVMax= 1.23D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -54.3973015473541 Delta-E= -0.000844396177 Rises=F Damp=F + DIIS: error= 3.70D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.3973015473541 IErMin= 5 ErrMin= 3.70D-03 + ErrMax= 3.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 7.58D-04 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02 + Coeff-Com: -0.600D-01 0.119D+00 0.577D-01-0.574D+00 0.146D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.577D-01 0.114D+00 0.555D-01-0.553D+00 0.144D+01 + Gap= 0.249 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=3.35D-03 DE=-8.44D-04 OVMax= 7.11D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -54.3975480047826 Delta-E= -0.000246457429 Rises=F Damp=F + DIIS: error= 1.59D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.3975480047826 IErMin= 6 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.94D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: 0.217D-01-0.367D-01-0.478D-01 0.394D-01-0.721D+00 0.174D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.214D-01-0.361D-01-0.470D-01 0.388D-01-0.710D+00 0.173D+01 + Gap= 0.247 Goal= None Shift= 0.000 + RMSDP=2.58D-04 MaxDP=4.43D-03 DE=-2.46D-04 OVMax= 8.69D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -54.3975984549101 Delta-E= -0.000050450127 Rises=F Damp=F + DIIS: error= 6.27D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.3975984549101 IErMin= 7 ErrMin= 6.27D-04 + ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 3.55D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 + EnCoef did 100 forward-backward iterations + Coeff-Com: 0.971D-03-0.143D-02 0.139D-03 0.136D-01-0.147D+00 0.503D+00 + Coeff-Com: 0.631D+00 + Coeff-En: 0.000D+00 0.000D+00 0.373D-01 0.000D+00 0.000D+00 0.951D-02 + Coeff-En: 0.953D+00 + Coeff: 0.965D-03-0.143D-02 0.372D-03 0.135D-01-0.146D+00 0.500D+00 + Coeff: 0.633D+00 + Gap= 0.247 Goal= None Shift= 0.000 + RMSDP=7.91D-05 MaxDP=1.39D-03 DE=-5.05D-05 OVMax= 2.56D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -54.3976095174067 Delta-E= -0.000011062497 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.3976095174067 IErMin= 8 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 5.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D-03-0.386D-03 0.159D-03 0.361D-03 0.643D-02-0.157D-01 + Coeff-Com: -0.117D-01 0.102D+01 + Coeff: 0.178D-03-0.386D-03 0.159D-03 0.361D-03 0.643D-02-0.157D-01 + Coeff: -0.117D-01 0.102D+01 + Gap= 0.247 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=3.01D-05 DE=-1.11D-05 OVMax= 6.29D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -54.3976095280010 Delta-E= -0.000000010594 Rises=F Damp=F + DIIS: error= 4.96D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.3976095280010 IErMin= 9 ErrMin= 4.96D-06 + ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 6.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-05-0.998D-05 0.176D-04 0.599D-03-0.252D-02 0.768D-02 + Coeff-Com: 0.104D-01-0.201D+00 0.119D+01 + Coeff: 0.626D-05-0.998D-05 0.176D-04 0.599D-03-0.252D-02 0.768D-02 + Coeff: 0.104D-01-0.201D+00 0.119D+01 + Gap= 0.247 Goal= None Shift= 0.000 + RMSDP=5.14D-07 MaxDP=8.65D-06 DE=-1.06D-08 OVMax= 1.80D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -54.3976095285542 Delta-E= -0.000000000553 Rises=F Damp=F + DIIS: error= 6.64D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -54.3976095285542 IErMin=10 ErrMin= 6.64D-08 + ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 3.40D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.339D-05 0.643D-05 0.531D-06-0.708D-04 0.241D-03-0.779D-03 + Coeff-Com: -0.387D-03 0.132D-01-0.227D+00 0.121D+01 + Coeff: -0.339D-05 0.643D-05 0.531D-06-0.708D-04 0.241D-03-0.779D-03 + Coeff: -0.387D-03 0.132D-01-0.227D+00 0.121D+01 + Gap= 0.247 Goal= None Shift= 0.000 + RMSDP=1.33D-08 MaxDP=2.76D-07 DE=-5.53D-10 OVMax= 4.35D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -54.3976095285542 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.65D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -54.3976095285542 IErMin=10 ErrMin= 6.64D-08 + ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.42D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.349D-07 0.571D-07-0.333D-07-0.558D-06 0.436D-05-0.116D-04 + Coeff-Com: -0.181D-04 0.302D-03 0.178D-01-0.493D-01 0.103D+01 + Coeff: -0.349D-07 0.571D-07-0.333D-07-0.558D-06 0.436D-05-0.116D-04 + Coeff: -0.181D-04 0.302D-03 0.178D-01-0.493D-01 0.103D+01 + Gap= 0.247 Goal= None Shift= 0.000 + RMSDP=9.16D-09 MaxDP=1.56D-07 DE= 7.11D-15 OVMax= 3.19D-07 + + SCF Done: E(ROHF) = -54.3976095286 A.U. after 11 cycles + NFock= 11 Conv=0.92D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 5.438314086756D+01 PE=-1.283211233264D+02 EE= 1.954037293026D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Apr 5 15:04:16 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 5 NBE= 2 NFC= 0 NFV= 0 + NROrb= 46 NOA= 5 NOB= 2 NVA= 41 NVB= 44 + Singles contribution to E2= -0.2246456495D-02 + Leave Link 801 at Fri Apr 5 15:04:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33294391 + LASXX= 28524 LTotXX= 28524 LenRXX= 28524 + LTotAB= 31621 MaxLAS= 354200 LenRXY= 354200 + NonZer= 388010 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1431300 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33294391 + LASXX= 12201 LTotXX= 12201 LenRXX= 141680 + LTotAB= 10584 MaxLAS= 141680 LenRXY= 10584 + NonZer= 155204 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 873160 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7384483929D-02 E2= -0.3153653667D-01 + alpha-beta T2 = 0.1863437478D-01 E2= -0.7725493194D-01 + beta-beta T2 = 0.1372482996D-04 E2= -0.2767802915D-03 + ANorm= 0.1013663709D+01 + E2 = -0.1113147054D+00 EUMP2 = -0.54508924233951D+02 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.54397609529D+02 E(PMP2)= -0.54508924234D+02 + Leave Link 804 at Fri Apr 5 15:04:17 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + MP4(R+Q)= 0.16676281D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1740645D-02 conv= 1.00D-05. + RLE energy= -0.1093286618 + E3= -0.14685370D-01 EROMP3= -0.54523609604D+02 + E4(SDQ)= -0.12812077D-02 ROMP4(SDQ)= -0.54524890812D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10929090 E(Corr)= -54.506900424 + NORM(A)= 0.10129894D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 8.8330425D-02 conv= 1.00D-05. + RLE energy= -0.1114994936 + DE(Corr)= -0.12368600 E(CORR)= -54.521295526 Delta=-1.44D-02 + NORM(A)= 0.10136756D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 7.8282881D-02 conv= 1.00D-05. + RLE energy= -0.1240782497 + DE(Corr)= -0.12407785 E(CORR)= -54.521687374 Delta=-3.92D-04 + NORM(A)= 0.10184910D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.6872373D-02 conv= 1.00D-05. + RLE energy= -0.1273340498 + DE(Corr)= -0.12655198 E(CORR)= -54.524161508 Delta=-2.47D-03 + NORM(A)= 0.10200151D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.3864274D-03 conv= 1.00D-05. + RLE energy= -0.1286586580 + DE(Corr)= -0.12723052 E(CORR)= -54.524840045 Delta=-6.79D-04 + NORM(A)= 0.10206341D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 7.1972524D-03 conv= 1.00D-05. + RLE energy= -0.1271998585 + DE(Corr)= -0.12749033 E(CORR)= -54.525099861 Delta=-2.60D-04 + NORM(A)= 0.10199632D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.2099308D-04 conv= 1.00D-05. + RLE energy= -0.1272163880 + DE(Corr)= -0.12720925 E(CORR)= -54.524818779 Delta= 2.81D-04 + NORM(A)= 0.10199723D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 3.5895907D-05 conv= 1.00D-05. + RLE energy= -0.1272118812 + DE(Corr)= -0.12721283 E(CORR)= -54.524822356 Delta=-3.58D-06 + NORM(A)= 0.10199702D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 5.8006160D-06 conv= 1.00D-05. + RLE energy= -0.1272118992 + DE(Corr)= -0.12721191 E(CORR)= -54.524821439 Delta= 9.17D-07 + NORM(A)= 0.10199702D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.5935176D-06 conv= 1.00D-05. + RLE energy= -0.1272118891 + DE(Corr)= -0.12721189 E(CORR)= -54.524821421 Delta= 1.80D-08 + NORM(A)= 0.10199701D+01 + CI/CC converged in 10 iterations to DelEn= 1.80D-08 Conv= 1.00D-07 ErrA1= 1.59D-06 Conv= 1.00D-05 + Largest amplitude= 3.05D-02 + Time for triples= 33.33 seconds. + T4(CCSD)= -0.26965075D-02 + T5(CCSD)= 0.40085220D-06 + CCSD(T)= -0.54527517528D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:07:53 2019, MaxMem= 33554432 cpu: 36.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (T2G) + (EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (A2U) + (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) + (T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) + (EG) (EG) (T2G) (T2G) (T2G) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -15.67431 -1.15187 -0.56755 -0.56755 -0.56755 + Alpha virt. eigenvalues -- 0.12058 0.12987 0.12987 0.12987 0.44868 + Alpha virt. eigenvalues -- 0.44868 0.44868 0.44868 0.44868 0.72775 + Alpha virt. eigenvalues -- 0.72775 0.72775 0.96324 1.47810 1.47810 + Alpha virt. eigenvalues -- 1.47810 1.47810 1.47810 1.47810 1.47810 + Alpha virt. eigenvalues -- 1.49104 1.49104 1.49104 1.49104 1.49104 + Alpha virt. eigenvalues -- 3.27577 3.27577 3.27577 4.82858 4.82858 + Alpha virt. eigenvalues -- 4.82858 4.82858 4.82858 4.82858 4.82858 + Alpha virt. eigenvalues -- 4.97739 4.97739 4.97739 4.97739 4.97739 + Alpha virt. eigenvalues -- 6.28674 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -15.67431 -1.15187 -0.56755 -0.56755 -0.56755 + 1 1 N 1S 0.97847 -0.21512 0.00000 0.00000 0.00000 + 2 2S -0.00923 0.56164 0.00000 0.00000 0.00000 + 3 3S 0.04129 0.15190 0.00000 0.00000 0.00000 + 4 4S 0.00319 0.38065 0.00000 0.00000 0.00000 + 5 5S -0.00089 0.00616 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.36793 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.36793 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.36793 + 9 7PX 0.00000 0.00000 0.50099 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.50099 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.50099 + 12 8PX 0.00000 0.00000 0.32730 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.32730 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.32730 + 15 9PX 0.00000 0.00000 0.01552 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.01552 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.01552 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V + Eigenvalues -- 0.12058 0.12987 0.12987 0.12987 0.44868 + 1 1 N 1S 0.07502 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.04276 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.04592 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.97203 0.00000 0.00000 0.00000 0.00000 + 5 5S 1.57149 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.08760 0.00000 + 7 6PY 0.00000 0.00000 -0.08760 0.00000 0.00000 + 8 6PZ 0.00000 -0.08760 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.04250 0.00000 + 10 7PY 0.00000 0.00000 -0.04250 0.00000 0.00000 + 11 7PZ 0.00000 -0.04250 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -0.42012 0.00000 + 13 8PY 0.00000 0.00000 -0.42012 0.00000 0.00000 + 14 8PZ 0.00000 -0.42012 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 1.19853 0.00000 + 16 9PY 0.00000 0.00000 1.19853 0.00000 0.00000 + 17 9PZ 0.00000 1.19853 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03934 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.11500 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 1.05935 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (EG)--V (T2G)--V (EG)--V (T1U)--V + Eigenvalues -- 0.44868 0.44868 0.44868 0.44868 0.72775 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.23181 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.86279 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 1.61840 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.64329 + 18 10D 0 0.00000 0.03631 0.00000 -0.01512 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.03934 0.00000 0.00000 + 21 10D+2 0.00000 0.01512 0.00000 0.03631 0.00000 + 22 10D-2 0.03934 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.10617 0.00000 0.04420 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.11500 0.00000 0.00000 + 26 11D+2 0.00000 -0.04420 0.00000 -0.10617 0.00000 + 27 11D-2 -0.11500 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.97799 0.00000 -0.40713 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 1.05935 0.00000 0.00000 + 31 12D+2 0.00000 0.40713 0.00000 0.97799 0.00000 + 32 12D-2 1.05935 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T1U)--V (T1U)--V (A1G)--V V V + Eigenvalues -- 0.72775 0.72775 0.96324 1.47810 1.47810 + 1 1 N 1S 0.00000 0.00000 0.02913 0.00000 0.00000 + 2 2S 0.00000 0.00000 -1.57432 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.34434 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.71198 0.00000 0.00000 + 5 5S 0.00000 0.00000 -1.12426 0.00000 0.00000 + 6 6PX 0.00000 -0.23181 0.00000 0.00000 0.00000 + 7 6PY -0.23181 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 -0.86279 0.00000 0.00000 0.00000 + 10 7PY -0.86279 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 1.61840 0.00000 0.00000 0.00000 + 13 8PY 1.61840 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 -0.64329 0.00000 0.00000 0.00000 + 16 9PY -0.64329 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00148 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.11167 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 -0.11501 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.02755 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 -0.01357 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 1.02462 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 1.05524 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.25273 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V (A2U)--V V V V + Eigenvalues -- 1.47810 1.47810 1.47810 1.47810 1.47810 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.11501 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02755 + 35 13F-1 0.00119 0.00000 0.00000 -0.11501 0.00000 + 36 13F+2 0.00000 0.00000 -0.00148 0.00000 0.00000 + 37 13F-2 0.00000 -0.11502 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.11167 + 39 13F-3 -0.11501 0.00000 0.00000 -0.00119 0.00000 + 40 14F 0 0.00000 0.00000 1.05524 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.25273 + 42 14F-1 -0.01091 0.00000 0.00000 1.05527 0.00000 + 43 14F+2 0.00000 0.00000 0.01357 0.00000 0.00000 + 44 14F-2 0.00000 1.05533 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 1.02462 + 46 14F-3 1.05527 0.00000 0.00000 0.01091 0.00000 + 26 27 28 29 30 + (EG)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 1.49104 1.49104 1.49104 1.49104 1.49104 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.00038 -0.00637 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 -0.00639 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 -0.00639 0.00000 + 21 10D+2 -0.00637 0.00038 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00639 + 23 11D 0 0.07311 1.23322 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 1.23539 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 1.23539 0.00000 + 26 11D+2 1.23322 -0.07311 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 1.23539 + 28 12D 0 -0.03856 -0.65043 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 -0.65157 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 -0.65157 0.00000 + 31 12D+2 -0.65043 0.03856 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.65157 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (T1U)--V (T1U)--V (T1U)--V V V + Eigenvalues -- 3.27577 3.27577 3.27577 4.82858 4.82858 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 -1.27210 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 -1.27210 0.00000 0.00000 + 8 6PZ -1.27210 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 1.57929 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 1.57929 0.00000 0.00000 + 11 7PZ 1.57929 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 -0.85099 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 -0.85099 0.00000 0.00000 + 14 8PZ -0.85099 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.26066 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.26066 0.00000 0.00000 + 17 9PZ 0.26066 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 1.14654 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 1.16661 + 36 13F+2 0.00000 0.00000 0.00000 0.22042 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.04653 + 40 14F 0 0.00000 0.00000 0.00000 -0.50328 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.51209 + 43 14F+2 0.00000 0.00000 0.00000 -0.09676 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.02043 + 36 37 38 39 40 + V V V V (A2U)--V + Eigenvalues -- 4.82858 4.82858 4.82858 4.82858 4.82858 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.22042 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 1.13192 0.00000 0.28619 0.00000 + 35 13F-1 0.00000 0.00000 0.04653 0.00000 0.00000 + 36 13F+2 1.14654 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 1.16754 + 38 13F+3 0.00000 -0.28619 0.00000 1.13192 0.00000 + 39 13F-3 0.00000 0.00000 1.16661 0.00000 0.00000 + 40 14F 0 0.09676 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 -0.49686 0.00000 -0.12563 0.00000 + 42 14F-1 0.00000 0.00000 -0.02043 0.00000 0.00000 + 43 14F+2 -0.50328 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.51250 + 45 14F+3 0.00000 0.12563 0.00000 -0.49686 0.00000 + 46 14F-3 0.00000 0.00000 -0.51209 0.00000 0.00000 + 41 42 43 44 45 + (EG)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 4.97739 4.97739 4.97739 4.97739 4.97739 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 1.14626 0.39200 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 1.21143 + 20 10D-1 0.00000 0.00000 0.00000 1.21143 0.00000 + 21 10D+2 -0.39200 1.14626 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 1.21143 0.00000 0.00000 + 23 11D 0 -0.77038 -0.26346 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.81419 + 25 11D-1 0.00000 0.00000 0.00000 -0.81419 0.00000 + 26 11D+2 0.26346 -0.77038 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 -0.81419 0.00000 0.00000 + 28 12D 0 0.27645 0.09454 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.29216 + 30 12D-1 0.00000 0.00000 0.00000 0.29216 0.00000 + 31 12D+2 -0.09454 0.27645 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.29216 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + (A1G)--V + Eigenvalues -- 6.28674 + 1 1 N 1S 1.25869 + 2 2S 3.30675 + 3 3S -2.50512 + 4 4S -2.13882 + 5 5S 0.67005 + 6 6PX 0.00000 + 7 6PY 0.00000 + 8 6PZ 0.00000 + 9 7PX 0.00000 + 10 7PY 0.00000 + 11 7PZ 0.00000 + 12 8PX 0.00000 + 13 8PY 0.00000 + 14 8PZ 0.00000 + 15 9PX 0.00000 + 16 9PY 0.00000 + 17 9PZ 0.00000 + 18 10D 0 0.00000 + 19 10D+1 0.00000 + 20 10D-1 0.00000 + 21 10D+2 0.00000 + 22 10D-2 0.00000 + 23 11D 0 0.00000 + 24 11D+1 0.00000 + 25 11D-1 0.00000 + 26 11D+2 0.00000 + 27 11D-2 0.00000 + 28 12D 0 0.00000 + 29 12D+1 0.00000 + 30 12D-1 0.00000 + 31 12D+2 0.00000 + 32 12D-2 0.00000 + 33 13F 0 0.00000 + 34 13F+1 0.00000 + 35 13F-1 0.00000 + 36 13F+2 0.00000 + 37 13F-2 0.00000 + 38 13F+3 0.00000 + 39 13F-3 0.00000 + 40 14F 0 0.00000 + 41 14F+1 0.00000 + 42 14F-1 0.00000 + 43 14F+2 0.00000 + 44 14F-2 0.00000 + 45 14F+3 0.00000 + 46 14F-3 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.00367 + 2 2S -0.12985 0.31552 + 3 3S 0.00772 0.08493 0.02478 + 4 4S -0.07876 0.21376 0.05795 0.14490 + 5 5S -0.00220 0.00347 0.00090 0.00234 0.00004 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.13537 + 7 6PY 0.00000 0.13537 + 8 6PZ 0.00000 0.00000 0.13537 + 9 7PX 0.18433 0.00000 0.00000 0.25099 + 10 7PY 0.00000 0.18433 0.00000 0.00000 0.25099 + 11 7PZ 0.00000 0.00000 0.18433 0.00000 0.00000 + 12 8PX 0.12042 0.00000 0.00000 0.16397 0.00000 + 13 8PY 0.00000 0.12042 0.00000 0.00000 0.16397 + 14 8PZ 0.00000 0.00000 0.12042 0.00000 0.00000 + 15 9PX 0.00571 0.00000 0.00000 0.00777 0.00000 + 16 9PY 0.00000 0.00571 0.00000 0.00000 0.00777 + 17 9PZ 0.00000 0.00000 0.00571 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.25099 + 12 8PX 0.00000 0.10713 + 13 8PY 0.00000 0.00000 0.10713 + 14 8PZ 0.16397 0.00000 0.00000 0.10713 + 15 9PX 0.00000 0.00508 0.00000 0.00000 0.00024 + 16 9PY 0.00000 0.00000 0.00508 0.00000 0.00000 + 17 9PZ 0.00777 0.00000 0.00000 0.00508 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00024 + 17 9PZ 0.00000 0.00024 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.00367 + 2 2S -0.12985 0.31552 + 3 3S 0.00772 0.08493 0.02478 + 4 4S -0.07876 0.21376 0.05795 0.14490 + 5 5S -0.00220 0.00347 0.00090 0.00234 0.00004 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00000 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.00735 + 2 2S -0.02665 0.63104 + 3 3S 0.00810 0.12882 0.04956 + 4 4S -0.02322 0.35559 0.06119 0.28981 + 5 5S -0.00028 0.00334 0.00046 0.00373 0.00008 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.13537 + 7 6PY 0.00000 0.13537 + 8 6PZ 0.00000 0.00000 0.13537 + 9 7PX 0.11234 0.00000 0.00000 0.25099 + 10 7PY 0.00000 0.11234 0.00000 0.00000 0.25099 + 11 7PZ 0.00000 0.00000 0.11234 0.00000 0.00000 + 12 8PX 0.02616 0.00000 0.00000 0.10943 0.00000 + 13 8PY 0.00000 0.02616 0.00000 0.00000 0.10943 + 14 8PZ 0.00000 0.00000 0.02616 0.00000 0.00000 + 15 9PX 0.00030 0.00000 0.00000 0.00172 0.00000 + 16 9PY 0.00000 0.00030 0.00000 0.00000 0.00172 + 17 9PZ 0.00000 0.00000 0.00030 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.25099 + 12 8PX 0.00000 0.10713 + 13 8PY 0.00000 0.00000 0.10713 + 14 8PZ 0.10943 0.00000 0.00000 0.10713 + 15 9PX 0.00000 0.00319 0.00000 0.00000 0.00024 + 16 9PY 0.00000 0.00000 0.00319 0.00000 0.00000 + 17 9PZ 0.00172 0.00000 0.00000 0.00319 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00024 + 17 9PZ 0.00000 0.00024 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.96530 0.98265 0.98265 0.00000 + 2 2S 1.09214 0.54607 0.54607 0.00000 + 3 3S 0.24813 0.12407 0.12407 0.00000 + 4 4S 0.68710 0.34355 0.34355 0.00000 + 5 5S 0.00732 0.00366 0.00366 0.00000 + 6 6PX 0.27417 0.27417 0.00000 0.27417 + 7 6PY 0.27417 0.27417 0.00000 0.27417 + 8 6PZ 0.27417 0.27417 0.00000 0.27417 + 9 7PX 0.47447 0.47447 0.00000 0.47447 + 10 7PY 0.47447 0.47447 0.00000 0.47447 + 11 7PZ 0.47447 0.47447 0.00000 0.47447 + 12 8PX 0.24590 0.24590 0.00000 0.24590 + 13 8PY 0.24590 0.24590 0.00000 0.24590 + 14 8PZ 0.24590 0.24590 0.00000 0.24590 + 15 9PX 0.00545 0.00545 0.00000 0.00545 + 16 9PY 0.00545 0.00545 0.00000 0.00545 + 17 9PZ 0.00545 0.00545 0.00000 0.00545 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 N 7.000000 + Atomic-Atomic Spin Densities. + 1 + 1 N 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 3.000000 + Electronic spatial extent (au): = 12.1157 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.4320 YY= -5.4320 ZZ= -5.4320 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8163 YYYY= -4.8163 ZZZZ= -4.8163 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6054 XXZZ= -1.6054 YYZZ= -1.6054 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.283211244727D+02 KE= 5.438314086756D+01 + Symmetry AG KE= 4.876584820102D+01 + Symmetry B1G KE= 4.245672367111D-61 + Symmetry B2G KE= 3.969174040717D-61 + Symmetry B3G KE= 3.641994750267D-61 + Symmetry AU KE= 1.146873185737D-61 + Symmetry B1U KE= 1.872430888848D+00 + Symmetry B2U KE= 1.872430888848D+00 + Symmetry B3U KE= 1.872430888848D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -15.674305 22.152437 + 2 (A1G)--O -1.151870 2.230487 + 3 (T1U)--O -0.567555 1.872431 + 4 (T1U)--O -0.567555 1.872431 + 5 (T1U)--O -0.567555 1.872431 + 6 (A1G)--V 0.120580 0.314654 + 7 (T1U)--V 0.129871 0.210050 + 8 (T1U)--V 0.129871 0.210050 + 9 (T1U)--V 0.129871 0.210050 + 10 (T2G)--V 0.448682 0.507728 + 11 (T2G)--V 0.448682 0.507728 + 12 (EG)--V 0.448682 0.507728 + 13 (T2G)--V 0.448682 0.507728 + 14 (EG)--V 0.448682 0.507728 + 15 (T1U)--V 0.727749 1.511531 + 16 (T1U)--V 0.727749 1.511531 + 17 (T1U)--V 0.727749 1.511531 + 18 (A1G)--V 0.963240 2.318360 + 19 V 1.478099 1.577357 + 20 V 1.478099 1.577357 + 21 V 1.478099 1.577357 + 22 (A2U)--V 1.478099 1.577357 + 23 V 1.478099 1.577357 + 24 V 1.478099 1.577357 + 25 V 1.478099 1.577357 + 26 (EG)--V 1.491040 1.955371 + 27 (EG)--V 1.491040 1.955371 + 28 (T2G)--V 1.491040 1.955371 + 29 (T2G)--V 1.491040 1.955371 + 30 (T2G)--V 1.491040 1.955371 + 31 (T1U)--V 3.275768 7.351513 + 32 (T1U)--V 3.275768 7.351513 + 33 (T1U)--V 3.275768 7.351513 + 34 V 4.828583 5.596910 + 35 V 4.828583 5.596910 + 36 V 4.828583 5.596910 + 37 V 4.828583 5.596910 + 38 V 4.828583 5.596910 + 39 V 4.828583 5.596910 + 40 (A2U)--V 4.828583 5.596910 + 41 (EG)--V 4.977392 6.867375 + 42 (EG)--V 4.977392 6.867375 + 43 (T2G)--V 4.977392 6.867375 + 44 (T2G)--V 4.977392 6.867375 + 45 (T2G)--V 4.977392 6.867375 + 46 (A1G)--V 6.286737 19.782785 + Total kinetic energy from orbitals= 6.000043353411D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:07:54 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\N1(4)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpri + nt\\G2\\0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.3976095\MP2 + =-54.5089242\MP3=-54.5236096\PUHF=-54.3976095\PMP2-0=-54.5089242\MP4SD + Q=-54.5248908\CCSD=-54.5248214\CCSD(T)=-54.5275175\RMSD=9.157e-09\PG=O + H [O(N1)]\\@ + + + There ain't no surer way to find out whether you + like people or hate them than to travel with them. + -- Mark Twain + Job cpu time: 0 days 0 hours 0 minutes 39.4 seconds. + File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:07:55 2019. diff --git a/G09/Small_core/Atoms/avtz/Na.g09_zmat b/G09/Small_core/Atoms/avtz/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Small_core/Atoms/avtz/Na.inp b/G09/Small_core/Atoms/avtz/Na.inp new file mode 100644 index 0000000..2a0177e --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Na.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Small_core/Atoms/avtz/Na.out b/G09/Small_core/Atoms/avtz/Na.out new file mode 100644 index 0000000..6eb50bd --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Na.out @@ -0,0 +1,2188 @@ + Entering Gaussian System, Link 0=g09 + Input=Na.inp + Output=Na.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34384.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34385. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:07:55 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Fri Apr 5 15:07:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 15:07:55 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 69 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4540000000D+00 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2382000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.7416600000D-02 0.1000000000D+01 + Atom Na1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.3734000000D-01 0.1000000000D+01 + Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1500000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.7416600000D-02 0.1000000000D+01 + Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+00 0.1000000000D+01 + Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.6360000000D-01 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.2413344000D-01 0.1000000000D+01 + Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.1397000000D+00 0.1000000000D+01 + Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.7015854000D-01 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 symmetry adapted cartesian basis functions of B1U symmetry. + There are 11 symmetry adapted cartesian basis functions of B2U symmetry. + There are 11 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 50 basis functions, 123 primitive gaussians, 59 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:07:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 8.75D-02 NBF= 12 3 3 3 2 9 9 9 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 + Leave Link 302 at Fri Apr 5 15:07:56 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:07:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.634074843327 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Apr 5 15:07:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2834187. + IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 + LenX= 33302248 LenY= 33298326 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.846857863656 + DIIS: error= 6.87D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.846857863656 IErMin= 1 ErrMin= 6.87D-02 + ErrMax= 6.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 3.11D-02 + IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.077 Goal= None Shift= 0.000 + GapD= 0.077 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=3.03D-03 MaxDP=5.95D-02 OVMax= 2.21D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.849626457718 Delta-E= -0.002768594062 Rises=F Damp=T + DIIS: error= 5.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.849626457718 IErMin= 2 ErrMin= 5.14D-02 + ErrMax= 5.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 3.11D-02 + IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 + Coeff-Com: -0.294D+01 0.394D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.143D+01 0.243D+01 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=2.49D-03 MaxDP=4.39D-02 DE=-2.77D-03 OVMax= 4.34D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -161.857788592106 Delta-E= -0.008162134388 Rises=F Damp=F + DIIS: error= 2.73D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.857788592106 IErMin= 3 ErrMin= 2.73D-03 + ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 1.73D-02 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 + Coeff-Com: -0.158D+01 0.212D+01 0.464D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.154D+01 0.206D+01 0.479D+00 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=8.59D-04 MaxDP=3.20D-02 DE=-8.16D-03 OVMax= 1.61D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -161.857933353629 Delta-E= -0.000144761523 Rises=F Damp=F + DIIS: error= 1.47D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.857933353629 IErMin= 4 ErrMin= 1.47D-03 + ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 5.39D-05 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 + Coeff-Com: -0.404D+00 0.535D+00-0.869D+00 0.174D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.398D+00 0.527D+00-0.856D+00 0.173D+01 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=7.79D-04 MaxDP=3.12D-02 DE=-1.45D-04 OVMax= 1.47D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -161.857993436016 Delta-E= -0.000060082387 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.857993436016 IErMin= 5 ErrMin= 3.51D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-07 BMatP= 1.52D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 + Coeff-Com: -0.454D-01 0.613D-01-0.427D-01-0.238D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.453D-01 0.611D-01-0.425D-01-0.237D+00 0.126D+01 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=2.57D-04 MaxDP=1.06D-02 DE=-6.01D-05 OVMax= 4.90D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -161.857997990485 Delta-E= -0.000004554469 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.857997990485 IErMin= 6 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 9.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.990D-02-0.133D-01 0.905D-02 0.189D-01-0.276D+00 0.125D+01 + Coeff: 0.990D-02-0.133D-01 0.905D-02 0.189D-01-0.276D+00 0.125D+01 + Gap= 0.063 Goal= None Shift= 0.000 + RMSDP=3.47D-05 MaxDP=1.46D-03 DE=-4.55D-06 OVMax= 6.40D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -161.857998034599 Delta-E= -0.000000044115 Rises=F Damp=F + DIIS: error= 8.00D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.857998034599 IErMin= 7 ErrMin= 8.00D-06 + ErrMax= 8.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D-02 0.191D-02-0.882D-03 0.149D-02 0.394D-01-0.138D+00 + Coeff-Com: 0.110D+01 + Coeff: -0.142D-02 0.191D-02-0.882D-03 0.149D-02 0.394D-01-0.138D+00 + Coeff: 0.110D+01 + Gap= 0.063 Goal= None Shift= 0.000 + RMSDP=6.77D-06 MaxDP=2.85D-04 DE=-4.41D-08 OVMax= 1.27D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -161.857998036518 Delta-E= -0.000000001919 Rises=F Damp=F + DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.857998036518 IErMin= 8 ErrMin= 1.15D-06 + ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-12 BMatP= 4.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.132D-04 0.174D-04-0.434D-04-0.350D-04-0.878D-03-0.163D-02 + Coeff-Com: 0.667D-01 0.936D+00 + Coeff: -0.132D-04 0.174D-04-0.434D-04-0.350D-04-0.878D-03-0.163D-02 + Coeff: 0.667D-01 0.936D+00 + Gap= 0.063 Goal= None Shift= 0.000 + RMSDP=8.66D-07 MaxDP=3.63D-05 DE=-1.92D-09 OVMax= 1.64D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -161.857998036562 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 8.26D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -161.857998036562 IErMin= 9 ErrMin= 8.26D-09 + ErrMax= 8.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-16 BMatP= 9.77D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-05 0.137D-05-0.526D-06-0.109D-04 0.125D-03-0.446D-03 + Coeff-Com: -0.402D-02-0.451D-01 0.105D+01 + Coeff: -0.100D-05 0.137D-05-0.526D-06-0.109D-04 0.125D-03-0.446D-03 + Coeff: -0.402D-02-0.451D-01 0.105D+01 + Gap= 0.063 Goal= None Shift= 0.000 + RMSDP=4.98D-09 MaxDP=2.09D-07 DE=-4.34D-11 OVMax= 9.36D-08 + + SCF Done: E(ROHF) = -161.857998037 A.U. after 9 cycles + NFock= 9 Conv=0.50D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618565229865D+02 PE=-3.897304103939D+02 EE= 6.601588937084D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 15:07:58 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + DSYEVD-2 returned Info= 101 IAlg= 4 N= 50 NDim= 50 NE2= 670683 trying DSYEV. + Largest valence mixing into a core orbital is 2.86D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 2.84D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 49 NOA= 5 NOB= 4 NVA= 44 NVB= 45 + Singles contribution to E2= -0.3162104209D-04 + Leave Link 801 at Fri Apr 5 15:07:59 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33260064 + LASXX= 34791 LTotXX= 34791 LenRXX= 34791 + LTotAB= 38311 MaxLAS= 433650 LenRXY= 433650 + NonZer= 470400 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1779161 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33260064 + LASXX= 28111 LTotXX= 28111 LenRXX= 346920 + LTotAB= 24708 MaxLAS= 346920 LenRXY= 24708 + NonZer= 376320 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1420204 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4238306452D-03 E2= -0.1606933696D-02 + alpha-beta T2 = 0.1624752116D-02 E2= -0.8331237462D-02 + beta-beta T2 = 0.2014696353D-03 E2= -0.9855272656D-03 + ANorm= 0.1001132918D+01 + E2 = -0.1095531947D-01 EUMP2 = -0.16186895335603D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.16185799804D+03 E(PMP2)= -0.16186895336D+03 + Leave Link 804 at Fri Apr 5 15:08:01 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.56076471D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.1123675D-04 conv= 1.00D-05. + RLE energy= -0.0109534963 + E3= -0.55880622D-03 EROMP3= -0.16186951216D+03 + E4(SDQ)= -0.36819042D-03 ROMP4(SDQ)= -0.16186988035D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10953496E-01 E(Corr)= -161.86895153 + NORM(A)= 0.10011325D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.0278367D-02 conv= 1.00D-05. + RLE energy= -0.0109612507 + DE(Corr)= -0.11501431E-01 E(CORR)= -161.86949947 Delta=-5.48D-04 + NORM(A)= 0.10011342D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.9896357D-02 conv= 1.00D-05. + RLE energy= -0.0108547218 + DE(Corr)= -0.11506308E-01 E(CORR)= -161.86950434 Delta=-4.88D-06 + NORM(A)= 0.10011113D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.3245583D-02 conv= 1.00D-05. + RLE energy= -0.0117275257 + DE(Corr)= -0.11459861E-01 E(CORR)= -161.86945790 Delta= 4.64D-05 + NORM(A)= 0.10014031D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.1811374D-03 conv= 1.00D-05. + RLE energy= -0.0115566354 + DE(Corr)= -0.11839650E-01 E(CORR)= -161.86983769 Delta=-3.80D-04 + NORM(A)= 0.10013290D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.1643240D-02 conv= 1.00D-05. + RLE energy= -0.0119278476 + DE(Corr)= -0.11764024E-01 E(CORR)= -161.86976206 Delta= 7.56D-05 + NORM(A)= 0.10015092D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.5556856D-05 conv= 1.00D-05. + RLE energy= -0.0119277394 + DE(Corr)= -0.11928079E-01 E(CORR)= -161.86992612 Delta=-1.64D-04 + NORM(A)= 0.10015090D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.3332919D-06 conv= 1.00D-05. + RLE energy= -0.0119277288 + DE(Corr)= -0.11927740E-01 E(CORR)= -161.86992578 Delta= 3.39D-07 + NORM(A)= 0.10015090D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.7132846D-06 conv= 1.00D-05. + RLE energy= -0.0119277298 + DE(Corr)= -0.11927725E-01 E(CORR)= -161.86992576 Delta= 1.50D-08 + NORM(A)= 0.10015090D+01 + CI/CC converged in 9 iterations to DelEn= 1.50D-08 Conv= 1.00D-07 ErrA1= 1.71D-06 Conv= 1.00D-05 + Largest amplitude= 1.29D-02 + Time for triples= 144.01 seconds. + T4(CCSD)= -0.26085614D-03 + T5(CCSD)= 0.21230136D-04 + CCSD(T)= -0.16187016539D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:23:18 2019, MaxMem= 33554432 cpu: 148.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) + (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) (?A) + (?A) (A2U) (?A) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) + (T2G) (EG) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) + (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -40.48005 -2.80069 -1.51970 -1.51970 -1.51970 + Alpha occ. eigenvalues -- -0.18212 + Alpha virt. eigenvalues -- 0.01103 0.01103 0.01103 0.01909 0.03433 + Alpha virt. eigenvalues -- 0.03433 0.03433 0.07117 0.07117 0.07117 + Alpha virt. eigenvalues -- 0.07117 0.07117 0.10664 0.10664 0.10664 + Alpha virt. eigenvalues -- 0.13984 0.22544 0.22544 0.22544 0.22544 + Alpha virt. eigenvalues -- 0.22544 0.26950 0.26950 0.26950 0.26950 + Alpha virt. eigenvalues -- 0.26950 0.26950 0.26950 0.33711 0.33711 + Alpha virt. eigenvalues -- 0.33711 0.57370 0.57370 0.57370 0.57370 + Alpha virt. eigenvalues -- 0.57370 0.73782 0.73782 0.73782 0.73782 + Alpha virt. eigenvalues -- 0.73782 0.73782 0.73782 1.75227 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -40.48005 -2.80069 -1.51970 -1.51970 -1.51970 + 1 1 Na 1S 0.99975 -0.24542 0.00000 0.00000 0.00000 + 2 2S 0.00088 0.82074 0.00000 0.00000 0.00000 + 3 3S -0.00001 0.00450 0.00000 0.00000 0.00000 + 4 4S 0.00021 0.24512 0.00000 0.00000 0.00000 + 5 5S 0.00000 -0.00208 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00057 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.99939 + 8 7PY 0.00000 0.00000 0.00000 0.99939 0.00000 + 9 7PZ 0.00000 0.00000 0.99939 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00210 + 11 8PY 0.00000 0.00000 0.00000 0.00210 0.00000 + 12 8PZ 0.00000 0.00000 0.00210 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00259 + 14 9PY 0.00000 0.00000 0.00000 0.00259 0.00000 + 15 9PZ 0.00000 0.00000 0.00259 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00183 + 17 10PY 0.00000 0.00000 0.00000 -0.00183 0.00000 + 18 10PZ 0.00000 0.00000 -0.00183 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00077 + 20 11PY 0.00000 0.00000 0.00000 0.00077 0.00000 + 21 11PZ 0.00000 0.00000 0.00077 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.18212 0.01103 0.01103 0.01103 0.01909 + 1 1 Na 1S 0.03686 0.00000 0.00000 0.00000 -0.00638 + 2 2S -0.14666 0.00000 0.00000 0.00000 0.04034 + 3 3S 0.62448 0.00000 0.00000 0.00000 0.14952 + 4 4S -0.15908 0.00000 0.00000 0.00000 0.02219 + 5 5S 0.46962 0.00000 0.00000 0.00000 -1.30473 + 6 6S 0.00477 0.00000 0.00000 0.00000 1.66915 + 7 7PX 0.00000 0.00000 0.00000 -0.02194 0.00000 + 8 7PY 0.00000 -0.02194 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.02194 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.01025 0.00000 + 11 8PY 0.00000 -0.01025 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.01025 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.26417 0.00000 + 14 9PY 0.00000 0.26417 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.26417 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 -0.62822 0.00000 + 17 10PY 0.00000 -0.62822 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 -0.62822 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 1.39847 0.00000 + 20 11PY 0.00000 1.39847 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 1.39847 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V + Eigenvalues -- 0.03433 0.03433 0.03433 0.07117 0.07117 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.05559 0.00000 0.00000 + 8 7PY -0.05559 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -0.05559 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.15843 0.00000 0.00000 + 11 8PY 0.15843 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.15843 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -0.27531 0.00000 0.00000 + 14 9PY -0.27531 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 -0.27531 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 2.18276 0.00000 0.00000 + 17 10PY 2.18276 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 2.18276 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -1.63211 0.00000 0.00000 + 20 11PY -1.63211 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 -1.63211 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.04808 0.10897 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.10897 -0.04808 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.13363 -0.30287 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.30287 0.13363 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.47321 1.07248 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 1.07248 -0.47321 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (T2G)--V (T2G)--V (T1U)--V (T1U)--V + Eigenvalues -- 0.07117 0.07117 0.07117 0.10664 0.10664 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.09714 + 8 7PY 0.00000 0.00000 0.00000 0.09714 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.15808 + 11 8PY 0.00000 0.00000 0.00000 0.15808 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 -2.18658 + 14 9PY 0.00000 0.00000 0.00000 -2.18658 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 2.83076 + 17 10PY 0.00000 0.00000 0.00000 2.83076 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -1.30063 + 20 11PY 0.00000 0.00000 0.00000 -1.30063 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.11911 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.11911 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.11911 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 -0.33104 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 -0.33104 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 -0.33104 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 1.17224 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 1.17224 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 1.17224 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T1U)--V (A1G)--V (EG)--V (EG)--V (T2G)--V + Eigenvalues -- 0.10664 0.13984 0.22544 0.22544 0.22544 + 1 1 Na 1S 0.00000 -0.04564 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.08975 0.00000 0.00000 0.00000 + 3 3S 0.00000 -2.52082 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.25183 0.00000 0.00000 0.00000 + 5 5S 0.00000 3.13021 0.00000 0.00000 0.00000 + 6 6S 0.00000 -1.04225 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.09714 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.15808 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -2.18658 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 2.83076 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ -1.30063 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.22293 0.16534 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.27755 + 25 12D+2 0.00000 0.00000 -0.16534 -0.22293 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 1.29183 -0.95810 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 1.60835 + 30 13D+2 0.00000 0.00000 0.95810 1.29183 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.67146 0.49800 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.83598 + 35 14D+2 0.00000 0.00000 -0.49800 -0.67146 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (T2G)--V (T2G)--V V V V + Eigenvalues -- 0.22544 0.22544 0.26950 0.26950 0.26950 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.27755 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 -0.27755 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 1.60835 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 1.60835 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 -0.83598 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 -0.83598 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.03591 + 38 15F+1 0.00000 0.00000 0.00000 0.03786 0.00000 + 39 15F-1 0.00000 0.00000 -0.29681 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.34869 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 -0.34848 0.00000 + 43 15F-3 0.00000 0.00000 0.18648 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.12749 + 45 16F+1 0.00000 0.00000 0.00000 -0.13440 0.00000 + 46 16F-1 0.00000 0.00000 1.05374 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 1.23791 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 1.23718 0.00000 + 50 16F-3 0.00000 0.00000 -0.66205 0.00000 0.00000 + 31 32 33 34 35 + V V (A2U)--V V (T1U)--V + Eigenvalues -- 0.26950 0.26950 0.26950 0.26950 0.33711 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.20375 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -1.95318 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 2.55115 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -1.80591 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.71693 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 -0.34869 0.00000 + 38 15F+1 0.00000 -0.34848 0.00000 0.00000 0.00000 + 39 15F-1 -0.18648 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.03591 0.00000 + 41 15F-2 0.00000 0.00000 -0.35053 0.00000 0.00000 + 42 15F+3 0.00000 -0.03786 0.00000 0.00000 0.00000 + 43 15F-3 -0.29681 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 1.23791 0.00000 + 45 16F+1 0.00000 1.23718 0.00000 0.00000 0.00000 + 46 16F-1 0.66205 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 -0.12749 0.00000 + 48 16F-2 0.00000 0.00000 1.24446 0.00000 0.00000 + 49 16F+3 0.00000 0.13440 0.00000 0.00000 0.00000 + 50 16F-3 1.05374 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (T1U)--V (T1U)--V (EG)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.33711 0.33711 0.57370 0.57370 0.57370 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.20375 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.20375 0.00000 0.00000 0.00000 + 10 8PX -1.95318 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 -1.95318 0.00000 0.00000 0.00000 + 13 9PX 2.55115 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 2.55115 0.00000 0.00000 0.00000 + 16 10PX -1.80591 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 -1.80591 0.00000 0.00000 0.00000 + 19 11PX 0.71693 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.71693 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 1.74404 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 1.77617 + 24 12D-1 0.00000 0.00000 0.00000 1.77617 0.00000 + 25 12D+2 0.00000 0.00000 -0.33629 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -1.60667 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -1.63627 + 29 13D-1 0.00000 0.00000 0.00000 -1.63627 0.00000 + 30 13D+2 0.00000 0.00000 0.30981 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.50442 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.51371 + 34 14D-1 0.00000 0.00000 0.00000 0.51371 0.00000 + 35 14D+2 0.00000 0.00000 -0.09726 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (T2G)--V (EG)--V V V V + Eigenvalues -- 0.57370 0.57370 0.73782 0.73782 0.73782 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.33629 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 1.74404 0.00000 0.00000 0.00000 + 26 12D-2 1.77617 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.30981 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 -1.60667 0.00000 0.00000 0.00000 + 31 13D-2 -1.63627 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.09726 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.50442 0.00000 0.00000 0.00000 + 36 14D-2 0.51371 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.49468 0.00000 + 39 15F-1 0.00000 0.00000 1.32988 0.00000 0.74996 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 1.44440 0.00000 + 43 15F-3 0.00000 0.00000 -0.74996 0.00000 1.32988 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 -0.30827 0.00000 + 46 16F-1 0.00000 0.00000 -0.82874 0.00000 -0.46735 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 -0.90010 0.00000 + 50 16F-3 0.00000 0.00000 0.46735 0.00000 -0.82874 + 46 47 48 49 50 + V V V (A2U)--V (A1G)--V + Eigenvalues -- 0.73782 0.73782 0.73782 0.73782 1.75227 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.09373 + 2 2S 0.00000 0.00000 0.00000 0.00000 -1.67258 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.31992 + 4 4S 0.00000 0.00000 0.00000 0.00000 2.13972 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.98891 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.28737 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.36264 1.48308 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 1.44440 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 1.48308 -0.36264 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 1.52677 0.00000 + 42 15F+3 0.00000 0.00000 -0.49468 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 -0.22598 -0.92420 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 -0.90010 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 -0.92420 0.22598 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 -0.95143 0.00000 + 49 16F+3 0.00000 0.00000 0.30827 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06109 + 2 2S -0.20596 0.69513 + 3 3S 0.02190 -0.08789 0.38999 + 4 4S -0.06582 0.22451 -0.09824 0.08539 + 5 5S 0.01782 -0.07058 0.29326 -0.07522 0.22055 + 6 6S 0.00004 -0.00024 0.00298 -0.00062 0.00224 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.99878 + 8 7PY 0.00000 0.00000 0.99878 + 9 7PZ 0.00000 0.00000 0.00000 0.99878 + 10 8PX 0.00000 0.00210 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00210 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00210 0.00000 + 13 9PX 0.00000 0.00258 0.00000 0.00000 0.00001 + 14 9PY 0.00000 0.00000 0.00258 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00258 0.00000 + 16 10PX 0.00000 -0.00183 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -0.00183 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.00183 0.00000 + 19 11PX 0.00000 0.00077 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00077 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00077 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00001 + 14 9PY 0.00001 0.00000 0.00000 0.00001 + 15 9PZ 0.00000 0.00001 0.00000 0.00000 0.00001 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.05973 + 2 2S -0.20055 0.67362 + 3 3S -0.00111 0.00370 0.00002 + 4 4S -0.05995 0.20118 0.00110 0.06008 + 5 5S 0.00051 -0.00171 -0.00001 -0.00051 0.00000 + 6 6S -0.00014 0.00046 0.00000 0.00014 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00000 + 7 7PX 0.00000 0.99878 + 8 7PY 0.00000 0.00000 0.99878 + 9 7PZ 0.00000 0.00000 0.00000 0.99878 + 10 8PX 0.00000 0.00210 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00210 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00210 0.00000 + 13 9PX 0.00000 0.00258 0.00000 0.00000 0.00001 + 14 9PY 0.00000 0.00000 0.00258 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00258 0.00000 + 16 10PX 0.00000 -0.00183 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -0.00183 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.00183 0.00000 + 19 11PX 0.00000 0.00077 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00077 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00077 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00001 + 14 9PY 0.00001 0.00000 0.00000 0.00001 + 15 9PZ 0.00000 0.00001 0.00000 0.00000 0.00001 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.12081 + 2 2S -0.10154 1.36874 + 3 3S 0.00055 -0.01978 0.39001 + 4 4S -0.02017 0.34264 -0.04823 0.14547 + 5 5S 0.00034 -0.00976 0.25169 -0.02175 0.22055 + 6 6S 0.00000 0.00001 0.00148 -0.00006 0.00176 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 1.99757 + 8 7PY 0.00000 0.00000 1.99757 + 9 7PZ 0.00000 0.00000 0.00000 1.99757 + 10 8PX 0.00000 0.00083 0.00000 0.00000 0.00001 + 11 8PY 0.00000 0.00000 0.00083 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00083 0.00000 + 13 9PX 0.00000 0.00047 0.00000 0.00000 0.00001 + 14 9PY 0.00000 0.00000 0.00047 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00047 0.00000 + 16 10PX 0.00000 -0.00012 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -0.00012 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 + 19 11PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00001 + 12 8PZ 0.00000 0.00001 + 13 9PX 0.00000 0.00000 0.00001 + 14 9PY 0.00001 0.00000 0.00000 0.00001 + 15 9PZ 0.00000 0.00001 0.00000 0.00000 0.00001 + 16 10PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00001 + 17 10PY 0.00000 0.00001 + 18 10PZ 0.00000 0.00000 0.00001 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99999 1.00000 1.00000 0.00000 + 2 2S 1.58031 0.79420 0.78611 0.00809 + 3 3S 0.57573 0.57433 0.00140 0.57293 + 4 4S 0.39791 0.18509 0.21282 -0.02773 + 5 5S 0.44283 0.44321 -0.00037 0.44358 + 6 6S 0.00322 0.00317 0.00004 0.00313 + 7 7PX 1.99877 0.99938 0.99938 0.00000 + 8 7PY 1.99877 0.99938 0.99938 0.00000 + 9 7PZ 1.99877 0.99938 0.99938 0.00000 + 10 8PX 0.00085 0.00042 0.00042 0.00000 + 11 8PY 0.00085 0.00042 0.00042 0.00000 + 12 8PZ 0.00085 0.00042 0.00042 0.00000 + 13 9PX 0.00048 0.00024 0.00024 0.00000 + 14 9PY 0.00048 0.00024 0.00024 0.00000 + 15 9PZ 0.00048 0.00024 0.00024 0.00000 + 16 10PX -0.00012 -0.00006 -0.00006 0.00000 + 17 10PY -0.00012 -0.00006 -0.00006 0.00000 + 18 10PZ -0.00012 -0.00006 -0.00006 0.00000 + 19 11PX 0.00002 0.00001 0.00001 0.00000 + 20 11PY 0.00002 0.00001 0.00001 0.00000 + 21 11PZ 0.00002 0.00001 0.00001 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Na 11.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Na 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 1.000000 + Electronic spatial extent (au): = 27.1719 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1824 YY= -12.1824 ZZ= -12.1824 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -57.3974 YYYY= -57.3974 ZZZZ= -57.3974 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -19.1325 XXZZ= -19.1325 YYZZ= -19.1325 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.897304103916D+02 KE= 1.618565229865D+02 + Symmetry AG KE= 1.265036488314D+02 + Symmetry B1G KE= 2.899779405359D-61 + Symmetry B2G KE= 2.369447467932D-61 + Symmetry B3G KE= 3.577092432441D-61 + Symmetry AU KE= 1.176005057372D-61 + Symmetry B1U KE= 1.178429138505D+01 + Symmetry B2U KE= 1.178429138505D+01 + Symmetry B3U KE= 1.178429138505D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -40.480049 56.275097 + 2 (A1G)--O -2.800687 6.842945 + 3 (T1U)--O -1.519698 5.892146 + 4 (T1U)--O -1.519698 5.892146 + 5 (T1U)--O -1.519698 5.892146 + 6 (A1G)--O -0.182116 0.267565 + 7 (T1U)--V 0.011031 0.019476 + 8 (T1U)--V 0.011031 0.019476 + 9 (T1U)--V 0.011031 0.019476 + 10 (A1G)--V 0.019092 0.032551 + 11 (T1U)--V 0.034331 0.076839 + 12 (T1U)--V 0.034331 0.076839 + 13 (T1U)--V 0.034331 0.076839 + 14 (EG)--V 0.071172 0.076953 + 15 (EG)--V 0.071172 0.076953 + 16 (T2G)--V 0.071172 0.076953 + 17 (T2G)--V 0.071172 0.076953 + 18 (T2G)--V 0.071172 0.076953 + 19 (T1U)--V 0.106641 0.192946 + 20 (T1U)--V 0.106641 0.192946 + 21 (T1U)--V 0.106641 0.192946 + 22 (A1G)--V 0.139840 0.376773 + 23 (EG)--V 0.225444 0.259286 + 24 (EG)--V 0.225444 0.259286 + 25 (T2G)--V 0.225444 0.259286 + 26 (T2G)--V 0.225444 0.259286 + 27 (T2G)--V 0.225444 0.259286 + 28 V 0.269495 0.283908 + 29 V 0.269495 0.283908 + 30 V 0.269495 0.283908 + 31 V 0.269495 0.283908 + 32 V 0.269495 0.283908 + 33 (A2U)--V 0.269495 0.283908 + 34 V 0.269495 0.283908 + 35 (T1U)--V 0.337112 0.730128 + 36 (T1U)--V 0.337112 0.730128 + 37 (T1U)--V 0.337112 0.730128 + 38 (EG)--V 0.573698 0.694523 + 39 (T2G)--V 0.573698 0.694523 + 40 (T2G)--V 0.573698 0.694523 + 41 (T2G)--V 0.573698 0.694523 + 42 (EG)--V 0.573698 0.694523 + 43 V 0.737824 0.811222 + 44 V 0.737824 0.811222 + 45 V 0.737824 0.811222 + 46 V 0.737824 0.811222 + 47 V 0.737824 0.811222 + 48 V 0.737824 0.811222 + 49 (A2U)--V 0.737824 0.811222 + 50 (A1G)--V 1.752268 5.937311 + Total kinetic energy from orbitals= 1.621240877615D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.52536 621.51726 221.77281 207.31584 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:23:19 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Na1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr + int\\G2\\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.857998\M + P2=-161.8689534\MP3=-161.8695122\PUHF=-161.857998\PMP2-0=-161.8689534\ + MP4SDQ=-161.8698804\CCSD=-161.8699258\CCSD(T)=-161.8701654\RMSD=4.984e + -09\PG=OH [O(Na1)]\\@ + + + THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE + BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND + BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. + POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. + ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, + AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, + THROW AWAY THE COOT AND EAT THE BRICK. + Job cpu time: 0 days 0 hours 2 minutes 32.8 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:23:19 2019. diff --git a/G09/Small_core/Atoms/avtz/O.g09_zmat b/G09/Small_core/Atoms/avtz/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Small_core/Atoms/avtz/O.inp b/G09/Small_core/Atoms/avtz/O.inp new file mode 100644 index 0000000..d8e12d3 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/O.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Small_core/Atoms/avtz/O.out b/G09/Small_core/Atoms/avtz/O.out new file mode 100644 index 0000000..02365a7 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/O.out @@ -0,0 +1,2051 @@ + Entering Gaussian System, Link 0=g09 + Input=O.inp + Output=O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34463.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34464. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:23:19 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Fri Apr 5 15:23:19 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 15:23:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 30 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7376000000D-01 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.5974000000D-01 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.5000000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 72 primitive gaussians, 55 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:23:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 9.57D-02 NBF= 11 3 3 3 2 8 8 8 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 + Leave Link 302 at Fri Apr 5 15:23:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:23:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.97D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.6209472611266 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) + (EG) (T1U) (T1U) (T1U) (A1G) (A2U) (?A) (?A) (?A) + (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (T1U) + (T1U) (T1U) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) + Leave Link 401 at Fri Apr 5 15:23:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2573764. + IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 + LenX= 33365414 LenY= 33361948 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7880450257299 + DIIS: error= 7.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7880450257299 IErMin= 1 ErrMin= 7.44D-02 + ErrMax= 7.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-02 BMatP= 8.16D-02 + IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.368 Goal= None Shift= 0.000 + GapD= 0.368 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.96D-03 MaxDP=5.55D-02 OVMax= 1.17D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7941054423651 Delta-E= -0.006060416635 Rises=F Damp=T + DIIS: error= 3.63D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.7941054423651 IErMin= 2 ErrMin= 3.63D-02 + ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 8.16D-02 + IDIUse=3 WtCom= 6.37D-01 WtEn= 3.63D-01 + Coeff-Com: -0.487D+00 0.149D+01 + Coeff-En: 0.238D+00 0.762D+00 + Coeff: -0.224D+00 0.122D+01 + Gap= 0.322 Goal= None Shift= 0.000 + RMSDP=2.92D-03 MaxDP=6.08D-02 DE=-6.06D-03 OVMax= 1.55D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7910314935094 Delta-E= 0.003073948856 Rises=F Damp=F + DIIS: error= 3.30D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -74.7941054423651 IErMin= 3 ErrMin= 3.30D-02 + ErrMax= 3.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 2.03D-02 + IDIUse=3 WtCom= 6.70D-01 WtEn= 3.30D-01 + Coeff-Com: -0.443D+00 0.848D+00 0.595D+00 + Coeff-En: 0.000D+00 0.566D+00 0.434D+00 + Coeff: -0.297D+00 0.755D+00 0.542D+00 + Gap= 0.345 Goal= None Shift= 0.000 + RMSDP=2.18D-03 MaxDP=4.64D-02 DE= 3.07D-03 OVMax= 8.36D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056136157648 Delta-E= -0.014582122255 Rises=F Damp=F + DIIS: error= 7.48D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.8056136157648 IErMin= 4 ErrMin= 7.48D-03 + ErrMax= 7.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-04 BMatP= 1.14D-02 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.48D-02 + Coeff-Com: -0.246D+00 0.460D+00 0.223D+00 0.563D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.227D+00 0.425D+00 0.206D+00 0.595D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=2.12D-04 MaxDP=3.80D-03 DE=-1.46D-02 OVMax= 8.52D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8061148433708 Delta-E= -0.000501227606 Rises=F Damp=F + DIIS: error= 5.53D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.8061148433708 IErMin= 5 ErrMin= 5.53D-03 + ErrMax= 5.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 6.08D-04 + IDIUse=3 WtCom= 9.45D-01 WtEn= 5.53D-02 + Coeff-Com: -0.135D+00 0.259D+00 0.105D+00-0.591D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.127D+00 0.245D+00 0.989D-01-0.558D+00 0.134D+01 + Gap= 0.339 Goal= None Shift= 0.000 + RMSDP=1.42D-04 MaxDP=2.76D-03 DE=-5.01D-04 OVMax= 6.14D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8063499606500 Delta-E= -0.000235117279 Rises=F Damp=F + DIIS: error= 3.32D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.8063499606500 IErMin= 6 ErrMin= 3.32D-03 + ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.65D-04 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 + Coeff-Com: 0.400D-01-0.660D-01-0.840D-01-0.265D+00-0.698D+00 0.207D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.386D-01-0.638D-01-0.812D-01-0.256D+00-0.675D+00 0.204D+01 + Gap= 0.334 Goal= None Shift= 0.000 + RMSDP=3.47D-04 MaxDP=7.21D-03 DE=-2.35D-04 OVMax= 1.49D-02 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8064888761105 Delta-E= -0.000138915461 Rises=F Damp=F + DIIS: error= 1.05D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.8064888761105 IErMin= 7 ErrMin= 1.05D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.00D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 + Coeff-Com: 0.584D-02-0.107D-01-0.143D-02 0.283D-01-0.265D+00 0.536D+00 + Coeff-Com: 0.708D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.126D+00 + Coeff-En: 0.874D+00 + Coeff: 0.578D-02-0.106D-01-0.141D-02 0.280D-01-0.262D+00 0.531D+00 + Coeff: 0.709D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=8.73D-05 MaxDP=1.90D-03 DE=-1.39D-04 OVMax= 3.50D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8065081584243 Delta-E= -0.000019282314 Rises=F Damp=F + DIIS: error= 1.31D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -74.8065081584243 IErMin= 8 ErrMin= 1.31D-04 + ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.24D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 + Coeff-Com: 0.737D-03-0.165D-02-0.530D-03 0.799D-02 0.421D-01-0.995D-01 + Coeff-Com: -0.169D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.736D-03-0.165D-02-0.529D-03 0.798D-02 0.420D-01-0.993D-01 + Coeff: -0.169D+00 0.122D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=8.39D-06 MaxDP=1.72D-04 DE=-1.93D-05 OVMax= 3.61D-04 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8065083959416 Delta-E= -0.000000237517 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -74.8065083959416 IErMin= 9 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-04-0.967D-05-0.613D-04-0.306D-03-0.731D-02 0.159D-01 + Coeff-Com: 0.125D-01-0.219D+00 0.120D+01 + Coeff: 0.221D-04-0.967D-05-0.613D-04-0.306D-03-0.731D-02 0.159D-01 + Coeff: 0.125D-01-0.219D+00 0.120D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=3.51D-05 DE=-2.38D-07 OVMax= 6.99D-05 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8065084024405 Delta-E= -0.000000006499 Rises=F Damp=F + DIIS: error= 3.26D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -74.8065084024405 IErMin=10 ErrMin= 3.26D-07 + ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 4.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.317D-05-0.962D-05-0.597D-05 0.805D-06 0.105D-02-0.218D-02 + Coeff-Com: -0.242D-02 0.345D-01-0.188D+00 0.116D+01 + Coeff: 0.317D-05-0.962D-05-0.597D-05 0.805D-06 0.105D-02-0.218D-02 + Coeff: -0.242D-02 0.345D-01-0.188D+00 0.116D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=2.12D-08 MaxDP=4.42D-07 DE=-6.50D-09 OVMax= 7.97D-07 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8065084024423 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.30D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -74.8065084024423 IErMin=11 ErrMin= 1.30D-07 + ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.24D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.588D-06-0.805D-06-0.651D-06 0.452D-06-0.891D-04 0.205D-03 + Coeff-Com: 0.131D-03-0.256D-02 0.141D-01-0.129D+00 0.112D+01 + Coeff: 0.588D-06-0.805D-06-0.651D-06 0.452D-06-0.891D-04 0.205D-03 + Coeff: 0.131D-03-0.256D-02 0.141D-01-0.129D+00 0.112D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=9.83D-09 MaxDP=2.08D-07 DE=-1.79D-12 OVMax= 4.14D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.8065084024 A.U. after 11 cycles + NFock= 11 Conv=0.98D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.478387436549D+01 PE=-1.780190364990D+02 EE= 2.842865373104D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 15:23:22 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 46 NOA= 5 NOB= 3 NVA= 41 NVB= 43 + Singles contribution to E2= -0.4463882586D-02 + Leave Link 801 at Fri Apr 5 15:23:22 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33294816 + LASXX= 28524 LTotXX= 28524 LenRXX= 28524 + LTotAB= 31621 MaxLAS= 354200 LenRXY= 354200 + NonZer= 388010 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1431300 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33294816 + LASXX= 17798 LTotXX= 17798 LenRXX= 212520 + LTotAB= 15474 MaxLAS= 212520 LenRXY= 15474 + NonZer= 232806 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 948890 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6363276329D-02 E2= -0.3367586291D-01 + alpha-beta T2 = 0.2279847451D-01 E2= -0.1210852664D+00 + beta-beta T2 = 0.1036651405D-02 E2= -0.5268109789D-02 + ANorm= 0.1015833908D+01 + E2 = -0.1644931217D+00 EUMP2 = -0.74971001524125D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74806508402D+02 E(PMP2)= -0.74971001524D+02 + Leave Link 804 at Fri Apr 5 15:23:23 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.16902381D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3550578D-02 conv= 1.00D-05. + RLE energy= -0.1621850699 + E3= -0.14588053D-01 EROMP3= -0.74985589577D+02 + E4(SDQ)= -0.92010010D-03 ROMP4(SDQ)= -0.74986509677D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16215047 E(Corr)= -74.968658875 + NORM(A)= 0.10152097D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 8.8834479D-02 conv= 1.00D-05. + RLE energy= -0.1646272354 + DE(Corr)= -0.17649162 E(CORR)= -74.983000025 Delta=-1.43D-02 + NORM(A)= 0.10157973D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 7.7938340D-02 conv= 1.00D-05. + RLE energy= -0.1700581194 + DE(Corr)= -0.17694485 E(CORR)= -74.983453251 Delta=-4.53D-04 + NORM(A)= 0.10173805D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.1729734D-02 conv= 1.00D-05. + RLE energy= -0.1901116574 + DE(Corr)= -0.17806125 E(CORR)= -74.984569649 Delta=-1.12D-03 + NORM(A)= 0.10252224D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.8866782D-02 conv= 1.00D-05. + RLE energy= -0.1797547420 + DE(Corr)= -0.18222544 E(CORR)= -74.988733845 Delta=-4.16D-03 + NORM(A)= 0.10208881D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.0683541D-03 conv= 1.00D-05. + RLE energy= -0.1802402353 + DE(Corr)= -0.18012583 E(CORR)= -74.986634230 Delta= 2.10D-03 + NORM(A)= 0.10211057D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.6263450D-04 conv= 1.00D-05. + RLE energy= -0.1802406182 + DE(Corr)= -0.18023588 E(CORR)= -74.986744284 Delta=-1.10D-04 + NORM(A)= 0.10211045D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.4840478D-04 conv= 1.00D-05. + RLE energy= -0.1802343244 + DE(Corr)= -0.18023643 E(CORR)= -74.986744832 Delta=-5.47D-07 + NORM(A)= 0.10210996D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.4310992D-05 conv= 1.00D-05. + RLE energy= -0.1802346721 + DE(Corr)= -0.18023453 E(CORR)= -74.986742929 Delta= 1.90D-06 + NORM(A)= 0.10210996D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.4953551D-05 conv= 1.00D-05. + RLE energy= -0.1802347984 + DE(Corr)= -0.18023463 E(CORR)= -74.986743034 Delta=-1.05D-07 + NORM(A)= 0.10210999D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.9024744D-06 conv= 1.00D-05. + RLE energy= -0.1802347848 + DE(Corr)= -0.18023474 E(CORR)= -74.986743145 Delta=-1.11D-07 + NORM(A)= 0.10211000D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.3095700D-06 conv= 1.00D-05. + RLE energy= -0.1802347476 + DE(Corr)= -0.18023475 E(CORR)= -74.986743157 Delta=-1.22D-08 + NORM(A)= 0.10211000D+01 + CI/CC converged in 12 iterations to DelEn=-1.22D-08 Conv= 1.00D-07 ErrA1= 1.31D-06 Conv= 1.00D-05 + Largest amplitude= 3.87D-02 + Time for triples= 86.81 seconds. + T4(CCSD)= -0.36506772D-02 + T5(CCSD)= 0.44016420D-04 + CCSD(T)= -0.74990349818D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:33:05 2019, MaxMem= 33554432 cpu: 90.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?B) (?A) (T2G) (?B) (T2G) (T2G) (?B) + (?A) (?A) (?A) (?B) (?A) (?A) (?A) (A2U) (?A) + (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) + (T1U) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (T2G) + (T2G) (T2G) (T2G) (T2G) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70912 -1.40580 -0.70280 -0.70280 -0.60669 + Alpha virt. eigenvalues -- 0.15340 0.15340 0.15519 0.16294 0.62221 + Alpha virt. eigenvalues -- 0.62221 0.63816 0.63816 0.64284 0.86855 + Alpha virt. eigenvalues -- 0.86855 0.91290 1.26381 1.99503 1.99503 + Alpha virt. eigenvalues -- 2.01728 2.01728 2.03049 2.03049 2.03483 + Alpha virt. eigenvalues -- 2.04261 2.04261 2.08914 2.08914 2.10286 + Alpha virt. eigenvalues -- 4.06344 4.06344 4.13862 6.33514 6.33514 + Alpha virt. eigenvalues -- 6.38091 6.38091 6.40814 6.40814 6.41710 + Alpha virt. eigenvalues -- 6.83478 6.83478 6.90135 6.90135 6.92276 + Alpha virt. eigenvalues -- 8.26711 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -20.70912 -1.40580 -0.70280 -0.70280 -0.60669 + 1 1 O 1S 0.97731 -0.22167 0.00000 0.00000 0.00000 + 2 2S -0.00862 0.56499 0.00000 0.00000 0.00000 + 3 3S 0.04280 0.16108 0.00000 0.00000 0.00000 + 4 4S 0.00325 0.37157 0.00000 0.00000 0.00000 + 5 5S -0.00082 0.00624 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.39453 + 7 6PY 0.00000 0.00000 0.00000 0.39453 0.00000 + 8 6PZ 0.00000 0.00000 0.37824 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.50779 + 10 7PY 0.00000 0.00000 0.00000 0.50779 0.00000 + 11 7PZ 0.00000 0.00000 0.47922 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.30277 + 13 8PY 0.00000 0.00000 0.00000 0.30277 0.00000 + 14 8PZ 0.00000 0.00000 0.34584 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00866 + 16 9PY 0.00000 0.00000 0.00000 0.00866 0.00000 + 17 9PZ 0.00000 0.00000 0.03030 0.00000 0.00000 + 18 10D 0 0.00017 0.00069 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00020 0.00112 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00002 0.00359 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00313 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00577 + 35 13F-1 0.00000 0.00000 0.00000 -0.00577 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 -0.00318 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00467 + 42 14F-1 0.00000 0.00000 0.00000 -0.00467 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V (T2G)--V + Eigenvalues -- 0.15340 0.15340 0.15519 0.16294 0.62221 + 1 1 O 1S 0.00000 0.00000 0.07430 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.04812 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.04914 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.90868 0.00000 0.00000 + 5 5S 0.00000 0.00000 1.52610 0.00000 0.00000 + 6 6PX 0.00000 -0.08570 0.00000 0.00000 0.00000 + 7 6PY -0.08570 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.10117 0.00000 + 9 7PX 0.00000 -0.04725 0.00000 0.00000 0.00000 + 10 7PY -0.04725 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 -0.06177 0.00000 + 12 8PX 0.00000 -0.37332 0.00000 0.00000 0.00000 + 13 8PY -0.37332 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 -0.39195 0.00000 + 15 9PX 0.00000 1.17849 0.00000 0.00000 0.00000 + 16 9PY 1.17849 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 1.18015 0.00000 + 18 10D 0 0.00000 0.00000 0.00054 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.03989 + 23 11D 0 0.00000 0.00000 0.00499 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.11689 + 28 12D 0 0.00000 0.00000 -0.01591 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 1.06211 + 33 13F 0 0.00000 0.00000 0.00000 0.00138 0.00000 + 34 13F+1 0.00000 0.00103 0.00000 0.00000 0.00000 + 35 13F-1 0.00103 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 -0.00082 0.00000 + 41 14F+1 0.00000 -0.00073 0.00000 0.00000 0.00000 + 42 14F-1 -0.00073 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V (T2G)--V (T2G)--V V V + Eigenvalues -- 0.62221 0.63816 0.63816 0.64284 0.86855 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00180 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.01652 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00206 0.00000 + 4 4S 0.00000 0.00000 0.00000 -0.04586 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.03308 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.23899 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.78990 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 1.57434 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.63818 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.04077 0.00000 + 19 10D+1 0.00000 0.00000 0.04058 0.00000 0.00000 + 20 10D-1 0.00000 0.04058 0.00000 0.00000 0.00000 + 21 10D+2 0.03989 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.11900 0.00000 + 24 11D+1 0.00000 0.00000 -0.11877 0.00000 0.00000 + 25 11D-1 0.00000 -0.11877 0.00000 0.00000 0.00000 + 26 11D+2 -0.11689 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 1.06299 0.00000 + 29 12D+1 0.00000 0.00000 1.06305 0.00000 0.00000 + 30 12D-1 0.00000 1.06305 0.00000 0.00000 0.00000 + 31 12D+2 1.06211 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00419 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.01010 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.86855 0.91290 1.26381 1.99503 1.99503 + 1 1 O 1S 0.00000 0.00000 0.03000 0.00000 0.00000 + 2 2S 0.00000 0.00000 -1.54624 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.33764 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.63540 0.00000 0.00000 + 5 5S 0.00000 0.00000 -1.07288 0.00000 0.00000 + 6 6PX -0.23899 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 -0.25604 0.00000 0.00000 0.00000 + 9 7PX -0.78990 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.80647 0.00000 0.00000 0.00000 + 12 8PX 1.57434 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 1.55933 0.00000 0.00000 0.00000 + 15 9PX -0.63818 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -0.63459 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00640 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.01224 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.01801 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00525 0.00000 0.00000 0.00000 + 34 13F+1 0.00419 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.12863 + 39 13F-3 0.00000 0.00000 0.00000 -0.12863 0.00000 + 40 14F 0 0.00000 -0.01269 0.00000 0.00000 0.00000 + 41 14F+1 -0.01010 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 1.06533 + 46 14F-3 0.00000 0.00000 0.00000 1.06533 0.00000 + 21 22 23 24 25 + V (A2U)--V V V V + Eigenvalues -- 2.01728 2.01728 2.03049 2.03049 2.03483 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00465 0.00000 + 7 6PY 0.00000 0.00000 0.00465 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00375 + 9 7PX 0.00000 0.00000 0.00000 -0.00735 0.00000 + 10 7PY 0.00000 0.00000 -0.00735 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01179 + 12 8PX 0.00000 0.00000 0.00000 0.01734 0.00000 + 13 8PY 0.00000 0.00000 0.01734 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.02049 + 15 9PX 0.00000 0.00000 0.00000 -0.00558 0.00000 + 16 9PY 0.00000 0.00000 -0.00558 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00706 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.13043 + 34 13F+1 0.00000 0.00000 0.00000 -0.13026 0.00000 + 35 13F-1 0.00000 0.00000 -0.13026 0.00000 0.00000 + 36 13F+2 -0.12967 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 -0.12967 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 1.06609 + 41 14F+1 0.00000 0.00000 0.00000 1.06602 0.00000 + 42 14F-1 0.00000 0.00000 1.06602 0.00000 0.00000 + 43 14F+2 1.06581 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 1.06581 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (EG)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 2.04261 2.04261 2.08914 2.08914 2.10286 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00320 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.01738 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00439 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.02197 + 5 5S 0.00000 0.00000 0.00000 0.00000 -0.01251 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00132 + 19 10D+1 0.00000 0.00000 0.00000 0.00124 0.00000 + 20 10D-1 0.00000 0.00000 0.00124 0.00000 0.00000 + 21 10D+2 0.00129 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00129 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 1.24806 + 24 11D+1 0.00000 0.00000 0.00000 1.24816 0.00000 + 25 11D-1 0.00000 0.00000 1.24816 0.00000 0.00000 + 26 11D+2 1.24823 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 1.24823 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.67851 + 29 12D+1 0.00000 0.00000 0.00000 -0.67874 0.00000 + 30 12D-1 0.00000 0.00000 -0.67874 0.00000 0.00000 + 31 12D+2 -0.67992 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 -0.67992 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (T1U)--V (T1U)--V (T1U)--V V V + Eigenvalues -- 4.06344 4.06344 4.13862 6.33514 6.33514 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 -1.24113 0.00000 0.00000 0.00000 + 7 6PY -1.24113 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -1.24163 0.00000 0.00000 + 9 7PX 0.00000 1.53603 0.00000 0.00000 0.00000 + 10 7PY 1.53603 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 1.53604 0.00000 0.00000 + 12 8PX 0.00000 -0.81286 0.00000 0.00000 0.00000 + 13 8PY -0.81286 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.81572 0.00000 0.00000 + 15 9PX 0.00000 0.25121 0.00000 0.00000 0.00000 + 16 9PY 0.25121 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.25079 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00804 0.00000 0.00000 + 34 13F+1 0.00000 -0.00639 0.00000 0.00000 0.00000 + 35 13F-1 -0.00639 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 1.19300 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 1.19300 + 40 14F 0 0.00000 0.00000 0.00747 0.00000 0.00000 + 41 14F+1 0.00000 0.00598 0.00000 0.00000 0.00000 + 42 14F-1 0.00598 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 -0.55215 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.55215 + 36 37 38 39 40 + V (A2U)--V V V V + Eigenvalues -- 6.38091 6.38091 6.40814 6.40814 6.41710 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.00332 0.00000 + 7 6PY 0.00000 0.00000 -0.00332 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00572 + 9 7PX 0.00000 0.00000 0.00000 0.01269 0.00000 + 10 7PY 0.00000 0.00000 0.01269 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01394 + 12 8PX 0.00000 0.00000 0.00000 -0.00620 0.00000 + 13 8PY 0.00000 0.00000 -0.00620 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00875 + 15 9PX 0.00000 0.00000 0.00000 0.00200 0.00000 + 16 9PY 0.00000 0.00000 0.00200 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00242 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 1.19276 + 34 13F+1 0.00000 0.00000 0.00000 1.19278 0.00000 + 35 13F-1 0.00000 0.00000 1.19278 0.00000 0.00000 + 36 13F+2 1.19289 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 1.19289 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.55047 + 41 14F+1 0.00000 0.00000 0.00000 -0.55067 0.00000 + 42 14F-1 0.00000 0.00000 -0.55067 0.00000 0.00000 + 43 14F+2 -0.55122 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 -0.55122 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 6.83478 6.83478 6.90135 6.90135 6.92276 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.01001 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.03372 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.01859 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.02896 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00900 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 1.20500 + 19 10D+1 0.00000 0.00000 1.20507 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 1.20507 0.00000 + 21 10D+2 1.20509 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 1.20509 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.81866 + 24 11D+1 0.00000 0.00000 -0.81871 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.81871 0.00000 + 26 11D+2 -0.81887 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 -0.81887 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.30382 + 29 12D+1 0.00000 0.00000 0.30406 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.30406 0.00000 + 31 12D+2 0.30471 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.30471 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + (T2G)--V + Eigenvalues -- 8.26711 + 1 1 O 1S 1.26652 + 2 2S 3.24733 + 3 3S -2.49488 + 4 4S -2.05597 + 5 5S 0.62705 + 6 6PX 0.00000 + 7 6PY 0.00000 + 8 6PZ 0.00000 + 9 7PX 0.00000 + 10 7PY 0.00000 + 11 7PZ 0.00000 + 12 8PX 0.00000 + 13 8PY 0.00000 + 14 8PZ 0.00000 + 15 9PX 0.00000 + 16 9PY 0.00000 + 17 9PZ 0.00000 + 18 10D 0 -0.00977 + 19 10D+1 0.00000 + 20 10D-1 0.00000 + 21 10D+2 0.00000 + 22 10D-2 0.00000 + 23 11D 0 0.00983 + 24 11D+1 0.00000 + 25 11D-1 0.00000 + 26 11D+2 0.00000 + 27 11D-2 0.00000 + 28 12D 0 -0.00447 + 29 12D+1 0.00000 + 30 12D-1 0.00000 + 31 12D+2 0.00000 + 32 12D-2 0.00000 + 33 13F 0 0.00000 + 34 13F+1 0.00000 + 35 13F-1 0.00000 + 36 13F+2 0.00000 + 37 13F-2 0.00000 + 38 13F+3 0.00000 + 39 13F-3 0.00000 + 40 14F 0 0.00000 + 41 14F+1 0.00000 + 42 14F-1 0.00000 + 43 14F+2 0.00000 + 44 14F-2 0.00000 + 45 14F+3 0.00000 + 46 14F-3 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.00427 + 2 2S -0.13366 0.31929 + 3 3S 0.00612 0.09064 0.02778 + 4 4S -0.07919 0.20990 0.05999 0.13807 + 5 5S -0.00219 0.00353 0.00097 0.00232 0.00004 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00001 0.00039 0.00012 0.00026 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00005 0.00063 0.00019 0.00042 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00082 0.00203 0.00058 0.00133 0.00002 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.15565 + 7 6PY 0.00000 0.15565 + 8 6PZ 0.00000 0.00000 0.14306 + 9 7PX 0.20034 0.00000 0.00000 0.25785 + 10 7PY 0.00000 0.20034 0.00000 0.00000 0.25785 + 11 7PZ 0.00000 0.00000 0.18126 0.00000 0.00000 + 12 8PX 0.11945 0.00000 0.00000 0.15375 0.00000 + 13 8PY 0.00000 0.11945 0.00000 0.00000 0.15375 + 14 8PZ 0.00000 0.00000 0.13081 0.00000 0.00000 + 15 9PX 0.00342 0.00000 0.00000 0.00440 0.00000 + 16 9PY 0.00000 0.00342 0.00000 0.00000 0.00440 + 17 9PZ 0.00000 0.00000 0.01146 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00118 0.00000 0.00000 + 34 13F+1 -0.00228 0.00000 0.00000 -0.00293 0.00000 + 35 13F-1 0.00000 -0.00228 0.00000 0.00000 -0.00293 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 -0.00120 0.00000 0.00000 + 41 14F+1 -0.00184 0.00000 0.00000 -0.00237 0.00000 + 42 14F-1 0.00000 -0.00184 0.00000 0.00000 -0.00237 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.22966 + 12 8PX 0.00000 0.09167 + 13 8PY 0.00000 0.00000 0.09167 + 14 8PZ 0.16574 0.00000 0.00000 0.11961 + 15 9PX 0.00000 0.00262 0.00000 0.00000 0.00007 + 16 9PY 0.00000 0.00000 0.00262 0.00000 0.00000 + 17 9PZ 0.01452 0.00000 0.00000 0.01048 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.00150 0.00000 0.00000 -0.00108 0.00000 + 34 13F+1 0.00000 -0.00175 0.00000 0.00000 -0.00005 + 35 13F-1 0.00000 0.00000 -0.00175 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 -0.00152 0.00000 0.00000 -0.00110 0.00000 + 41 14F+1 0.00000 -0.00141 0.00000 0.00000 -0.00004 + 42 14F-1 0.00000 0.00000 -0.00141 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00007 + 17 9PZ 0.00000 0.00092 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 -0.00009 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 -0.00005 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 -0.00010 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 -0.00004 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00001 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00001 + 34 13F+1 0.00000 0.00000 0.00000 0.00003 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00003 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00003 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00003 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00002 + 42 14F-1 0.00000 0.00002 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.00427 + 2 2S -0.13366 0.31929 + 3 3S 0.00612 0.09064 0.02778 + 4 4S -0.07919 0.20990 0.05999 0.13807 + 5 5S -0.00219 0.00353 0.00097 0.00232 0.00004 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00001 0.00039 0.00012 0.00026 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00005 0.00063 0.00019 0.00042 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00082 0.00203 0.00058 0.00133 0.00002 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.00000 + 7 6PY 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.14306 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.18126 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.13081 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.01146 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00118 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 -0.00120 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.22966 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ 0.16574 0.00000 0.00000 0.11961 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.01452 0.00000 0.00000 0.01048 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.00150 0.00000 0.00000 -0.00108 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 -0.00152 0.00000 0.00000 -0.00110 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00092 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 -0.00009 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 -0.00010 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00001 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00001 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.00853 + 2 2S -0.02743 0.63857 + 3 3S 0.00649 0.13678 0.05556 + 4 4S -0.02341 0.34819 0.06279 0.27615 + 5 5S -0.00028 0.00330 0.00048 0.00363 0.00008 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.15565 + 7 6PY 0.00000 0.15565 + 8 6PZ 0.00000 0.00000 0.28613 + 9 7PX 0.12024 0.00000 0.00000 0.25785 + 10 7PY 0.00000 0.12024 0.00000 0.00000 0.25785 + 11 7PZ 0.00000 0.00000 0.21758 0.00000 0.00000 + 12 8PX 0.02439 0.00000 0.00000 0.10000 0.00000 + 13 8PY 0.00000 0.02439 0.00000 0.00000 0.10000 + 14 8PZ 0.00000 0.00000 0.05342 0.00000 0.00000 + 15 9PX 0.00016 0.00000 0.00000 0.00091 0.00000 + 16 9PY 0.00000 0.00016 0.00000 0.00000 0.00091 + 17 9PZ 0.00000 0.00000 0.00110 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.45931 + 12 8PX 0.00000 0.09167 + 13 8PY 0.00000 0.00000 0.09167 + 14 8PZ 0.21559 0.00000 0.00000 0.23921 + 15 9PX 0.00000 0.00163 0.00000 0.00000 0.00007 + 16 9PY 0.00000 0.00000 0.00163 0.00000 0.00000 + 17 9PZ 0.00603 0.00000 0.00000 0.01300 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00007 + 17 9PZ 0.00000 0.00184 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12D 0 0.00000 0.00000 0.00003 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 12D+2 0.00000 + 32 12D-2 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00002 + 34 13F+1 0.00000 0.00000 0.00000 0.00003 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00003 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 13F+2 0.00000 + 37 13F-2 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00002 + 42 14F-1 0.00000 0.00002 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 14F-3 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.96390 0.98195 0.98195 0.00000 + 2 2S 1.09941 0.54971 0.54971 0.00000 + 3 3S 0.26209 0.13105 0.13105 0.00000 + 4 4S 0.66734 0.33367 0.33367 0.00000 + 5 5S 0.00721 0.00361 0.00361 0.00000 + 6 6PX 0.30045 0.30045 0.00000 0.30045 + 7 6PY 0.30045 0.30045 0.00000 0.30045 + 8 6PZ 0.55823 0.27911 0.27911 0.00000 + 9 7PX 0.47900 0.47900 0.00000 0.47900 + 10 7PY 0.47900 0.47900 0.00000 0.47900 + 11 7PZ 0.89852 0.44926 0.44926 0.00000 + 12 8PX 0.21768 0.21768 0.00000 0.21768 + 13 8PY 0.21768 0.21768 0.00000 0.21768 + 14 8PZ 0.52122 0.26061 0.26061 0.00000 + 15 9PX 0.00278 0.00278 0.00000 0.00278 + 16 9PY 0.00278 0.00278 0.00000 0.00278 + 17 9PZ 0.02197 0.01099 0.01099 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00001 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00003 0.00002 0.00002 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00003 0.00002 0.00002 0.00000 + 34 13F+1 0.00005 0.00005 0.00000 0.00005 + 35 13F-1 0.00005 0.00005 0.00000 0.00005 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00003 0.00002 0.00002 0.00000 + 41 14F+1 0.00004 0.00004 0.00000 0.00004 + 42 14F-1 0.00004 0.00004 0.00000 0.00004 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 11.2349 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.6226 YY= -4.6226 ZZ= -5.8661 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4145 YY= 0.4145 ZZ= -0.8290 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.0915 YYYY= -3.0915 ZZZZ= -4.9283 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.0305 XXZZ= -1.3372 YYZZ= -1.3372 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780190358414D+02 KE= 7.478387436549D+01 + Symmetry AG KE= 6.463781083457D+01 + Symmetry B1G KE= 2.737309748716D-54 + Symmetry B2G KE= 2.914867484538D-37 + Symmetry B3G KE= 2.914867484538D-37 + Symmetry AU KE= 3.391167144167D-36 + Symmetry B1U KE= 4.895159753071D+00 + Symmetry B2U KE= 2.625451888926D+00 + Symmetry B3U KE= 2.625451888926D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.709120 29.219852 + 2 (A1G)--O -1.405801 3.099054 + 3 O -0.702799 2.447580 + 4 O -0.702799 2.625452 + 5 O -0.606692 2.625452 + 6 V 0.153404 0.252722 + 7 V 0.153404 0.252722 + 8 V 0.155190 0.408246 + 9 V 0.162938 0.295059 + 10 (T2G)--V 0.622212 0.718649 + 11 V 0.622212 0.718649 + 12 (T2G)--V 0.638163 0.718446 + 13 (T2G)--V 0.638163 0.718446 + 14 V 0.642836 0.718467 + 15 V 0.868553 1.872875 + 16 V 0.868553 1.872875 + 17 V 0.912896 2.001743 + 18 V 1.263807 3.077971 + 19 V 1.995030 2.155053 + 20 V 1.995030 2.155053 + 21 V 2.017275 2.154774 + 22 (A2U)--V 2.017275 2.154774 + 23 V 2.030494 2.154533 + 24 V 2.030494 2.154533 + 25 V 2.034834 2.154457 + 26 (EG)--V 2.042615 2.719823 + 27 (T2G)--V 2.042615 2.719823 + 28 (T2G)--V 2.089141 2.720083 + 29 (T2G)--V 2.089141 2.720083 + 30 (EG)--V 2.102859 2.720251 + 31 (T1U)--V 4.063437 9.458189 + 32 (T1U)--V 4.063437 9.458189 + 33 (T1U)--V 4.138620 9.464763 + 34 V 6.335141 7.404943 + 35 V 6.335141 7.404943 + 36 V 6.380914 7.405222 + 37 (A2U)--V 6.380914 7.405222 + 38 V 6.408140 7.405078 + 39 V 6.408140 7.405078 + 40 V 6.417096 7.405246 + 41 (T2G)--V 6.834777 9.571391 + 42 (T2G)--V 6.834777 9.571391 + 43 (T2G)--V 6.901351 9.571334 + 44 (T2G)--V 6.901351 9.571334 + 45 (T2G)--V 6.922757 9.571810 + 46 (T2G)--V 8.267106 26.231414 + Total kinetic energy from orbitals= 8.003477814334D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.026662 2.026662 -4.053324 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -4.0533 293.296 104.655 97.833 0.0000 0.0000 1.0000 + 1 O(17) Bbb 2.0267 -146.648 -52.328 -48.916 1.0000 0.0000 0.0000 + Bcc 2.0267 -146.648 -52.328 -48.916 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:33:05 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\O1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpri + nt\\G2\\0,3\O\\Version=ES64L-G09RevD.01\HF=-74.8065084\MP2=-74.9710015 + \MP3=-74.9855896\PUHF=-74.8065084\PMP2-0=-74.9710015\MP4SDQ=-74.986509 + 7\CCSD=-74.9867432\CCSD(T)=-74.9903498\RMSD=9.831e-09\PG=OH [O(O1)]\\@ + + + CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE + JUST BEFORE YOU FALL FLAT ON YOUR FACE. + Job cpu time: 0 days 0 hours 1 minutes 33.8 seconds. + File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:33:05 2019. diff --git a/G09/Small_core/Atoms/avtz/P.g09_zmat b/G09/Small_core/Atoms/avtz/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Small_core/Atoms/avtz/P.inp b/G09/Small_core/Atoms/avtz/P.inp new file mode 100644 index 0000000..b3c9a64 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/P.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Small_core/Atoms/avtz/P.out b/G09/Small_core/Atoms/avtz/P.out new file mode 100644 index 0000000..5322b32 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/P.out @@ -0,0 +1,2200 @@ + Entering Gaussian System, Link 0=g09 + Input=P.inp + Output=P.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34523.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34524. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:33:06 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + P + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 31 + AtmWgt= 30.9737634 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 1.1316000 + AtZNuc= 15.0000000 + Leave Link 101 at Fri Apr 5 15:33:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry P(4) + Framework group OH[O(P)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 15:33:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6158000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1055000000D+00 0.1000000000D+01 + Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.4090000000D-01 0.1000000000D+01 + Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.8010000000D+00 0.1000000000D+01 + Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.9714000000D-01 0.1000000000D+01 + Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.3070000000D-01 0.1000000000D+01 + Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.2160000000D+00 0.1000000000D+01 + Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.6520000000D+00 0.1000000000D+01 + Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.7750000000D-01 0.1000000000D+01 + Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.4520000000D+00 0.1000000000D+01 + Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.1650000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 symmetry adapted cartesian basis functions of B1U symmetry. + There are 11 symmetry adapted cartesian basis functions of B2U symmetry. + There are 11 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 50 basis functions, 115 primitive gaussians, 59 cartesian basis functions + 9 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:33:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 4.50D-02 NBF= 12 3 3 3 2 9 9 9 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 + Leave Link 302 at Fri Apr 5 15:33:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:33:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.227801739251 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) + (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) + (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) + (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Apr 5 15:33:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2828317. + IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 + LenX= 33302248 LenY= 33298326 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -340.695028754972 + DIIS: error= 6.61D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -340.695028754972 IErMin= 1 ErrMin= 6.61D-02 + ErrMax= 6.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-02 BMatP= 8.10D-02 + IDIUse=3 WtCom= 3.39D-01 WtEn= 6.61D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.204 Goal= None Shift= 0.000 + GapD= 0.204 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.28D-03 MaxDP=8.58D-02 OVMax= 1.03D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -340.703548067987 Delta-E= -0.008519313014 Rises=F Damp=T + DIIS: error= 3.19D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -340.703548067987 IErMin= 2 ErrMin= 3.19D-02 + ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 8.10D-02 + IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01 + Coeff-Com: -0.728D+00 0.173D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.496D+00 0.150D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=4.46D-03 MaxDP=8.02D-02 DE=-8.52D-03 OVMax= 1.57D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -340.700720795746 Delta-E= 0.002827272241 Rises=F Damp=F + DIIS: error= 1.50D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -340.703548067987 IErMin= 3 ErrMin= 1.50D-02 + ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-03 BMatP= 1.85D-02 + IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01 + Coeff-Com: -0.471D+00 0.968D+00 0.503D+00 + Coeff-En: 0.000D+00 0.571D+00 0.429D+00 + Coeff: -0.401D+00 0.909D+00 0.492D+00 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=3.08D-03 MaxDP=5.88D-02 DE= 2.83D-03 OVMax= 8.83D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -340.715055115208 Delta-E= -0.014334319463 Rises=F Damp=F + DIIS: error= 3.85D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.715055115208 IErMin= 4 ErrMin= 3.85D-03 + ErrMax= 3.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-04 BMatP= 6.04D-03 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.85D-02 + Coeff-Com: -0.157D+00 0.319D+00-0.314D-01 0.869D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.151D+00 0.307D+00-0.302D-01 0.874D+00 + Gap= 0.192 Goal= None Shift= 0.000 + RMSDP=7.49D-04 MaxDP=1.40D-02 DE=-1.43D-02 OVMax= 2.20D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -340.716017537496 Delta-E= -0.000962422288 Rises=F Damp=F + DIIS: error= 1.19D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -340.716017537496 IErMin= 5 ErrMin= 1.19D-03 + ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 3.99D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 + Coeff-Com: -0.705D-01 0.138D+00 0.104D+00-0.566D+00 0.139D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.696D-01 0.137D+00 0.103D+00-0.560D+00 0.139D+01 + Gap= 0.192 Goal= None Shift= 0.000 + RMSDP=1.53D-04 MaxDP=3.29D-03 DE=-9.62D-04 OVMax= 3.81D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -340.716085921765 Delta-E= -0.000068384269 Rises=F Damp=F + DIIS: error= 7.12D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -340.716085921765 IErMin= 6 ErrMin= 7.12D-04 + ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 4.09D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 + Coeff-Com: -0.391D-03 0.221D-02-0.137D-01-0.168D+00 0.514D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.388D-03 0.219D-02-0.136D-01-0.166D+00 0.510D-01 0.113D+01 + Gap= 0.192 Goal= None Shift= 0.000 + RMSDP=2.18D-04 MaxDP=4.20D-03 DE=-6.84D-05 OVMax= 6.22D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -340.716123464667 Delta-E= -0.000037542902 Rises=F Damp=F + DIIS: error= 3.48D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -340.716123464667 IErMin= 7 ErrMin= 3.48D-05 + ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.31D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-03 0.114D-02-0.234D-02-0.182D-01-0.578D-01 0.271D+00 + Coeff-Com: 0.806D+00 + Coeff: -0.302D-03 0.114D-02-0.234D-02-0.182D-01-0.578D-01 0.271D+00 + Coeff: 0.806D+00 + Gap= 0.192 Goal= None Shift= 0.000 + RMSDP=1.20D-05 MaxDP=2.28D-04 DE=-3.75D-05 OVMax= 2.35D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -340.716123524984 Delta-E= -0.000000060316 Rises=F Damp=F + DIIS: error= 2.93D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -340.716123524984 IErMin= 8 ErrMin= 2.93D-06 + ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 2.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-04 0.178D-04-0.120D-03-0.175D-02 0.449D-02-0.192D-02 + Coeff-Com: -0.113D+00 0.111D+01 + Coeff: -0.165D-04 0.178D-04-0.120D-03-0.175D-02 0.449D-02-0.192D-02 + Coeff: -0.113D+00 0.111D+01 + Gap= 0.192 Goal= None Shift= 0.000 + RMSDP=7.01D-07 MaxDP=1.96D-05 DE=-6.03D-08 OVMax= 2.07D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -340.716123525556 Delta-E= -0.000000000572 Rises=F Damp=F + DIIS: error= 2.36D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -340.716123525556 IErMin= 9 ErrMin= 2.36D-07 + ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 3.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.446D-05-0.513D-05 0.267D-05 0.883D-04-0.644D-03 0.187D-02 + Coeff-Com: 0.171D-01-0.224D+00 0.121D+01 + Coeff: 0.446D-05-0.513D-05 0.267D-05 0.883D-04-0.644D-03 0.187D-02 + Coeff: 0.171D-01-0.224D+00 0.121D+01 + Gap= 0.192 Goal= None Shift= 0.000 + RMSDP=7.08D-08 MaxDP=1.18D-06 DE=-5.72D-10 OVMax= 1.25D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -340.716123525559 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.87D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -340.716123525559 IErMin=10 ErrMin= 1.87D-08 + ErrMax= 1.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-15 BMatP= 1.16D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.742D-07-0.182D-06 0.223D-06-0.534D-06 0.456D-04-0.181D-03 + Coeff-Com: -0.126D-02 0.221D-01-0.125D+00 0.110D+01 + Coeff: -0.742D-07-0.182D-06 0.223D-06-0.534D-06 0.456D-04-0.181D-03 + Coeff: -0.126D-02 0.221D-01-0.125D+00 0.110D+01 + Gap= 0.192 Goal= None Shift= 0.000 + RMSDP=4.07D-09 MaxDP=9.08D-08 DE=-3.30D-12 OVMax= 1.28D-07 + + SCF Done: E(ROHF) = -340.716123526 A.U. after 10 cycles + NFock= 10 Conv=0.41D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 3.407056721808D+02 PE=-8.121947565637D+02 EE= 1.307729608574D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Apr 5 15:33:08 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.99D-06 + Largest core mixing into a valence orbital is 4.88D-06 + Largest valence mixing into a core orbital is 1.08D-05 + Largest core mixing into a valence orbital is 5.54D-06 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 9 NBE= 6 NFC= 1 NFV= 0 + NROrb= 49 NOA= 8 NOB= 5 NVA= 41 NVB= 44 + Singles contribution to E2= -0.2965653328D-03 + Leave Link 801 at Fri Apr 5 15:33:09 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33266591 + LASXX= 52734 LTotXX= 52734 LenRXX= 52734 + LTotAB= 58912 MaxLAS= 693840 LenRXY= 693840 + NonZer= 752640 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2319438 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33266591 + LASXX= 34791 LTotXX= 34791 LenRXX= 433650 + LTotAB= 26667 MaxLAS= 433650 LenRXY= 26667 + NonZer= 470400 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1771037 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1258297612D-01 E2= -0.2900434506D-01 + alpha-beta T2 = 0.3409289249D-01 E2= -0.8939669555D-01 + beta-beta T2 = 0.4828102210D-03 E2= -0.6134140995D-02 + ANorm= 0.1023387240D+01 + E2 = -0.1248317469D+00 EUMP2 = -0.34084095527250D+03 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.34071612353D+03 E(PMP2)= -0.34084095527D+03 + Leave Link 804 at Fri Apr 5 15:33:11 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + MP4(R+Q)= 0.19098569D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4821568D-02 conv= 1.00D-05. + RLE energy= -0.1217652333 + E3= -0.15960534D-01 EROMP3= -0.34085691581D+03 + E4(SDQ)= -0.14552794D-02 ROMP4(SDQ)= -0.34085837109D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12168793 E(Corr)= -340.83781146 + NORM(A)= 0.10216520D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.4848854D-01 conv= 1.00D-05. + RLE energy= -0.1245502867 + DE(Corr)= -0.13721609 E(CORR)= -340.85333962 Delta=-1.55D-02 + NORM(A)= 0.10231579D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.2751088D-01 conv= 1.00D-05. + RLE energy= -0.1436988787 + DE(Corr)= -0.13780374 E(CORR)= -340.85392727 Delta=-5.88D-04 + NORM(A)= 0.10356212D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.7620723D-02 conv= 1.00D-05. + RLE energy= -0.1399862425 + DE(Corr)= -0.14181935 E(CORR)= -340.85794287 Delta=-4.02D-03 + NORM(A)= 0.10331203D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.1002632D-02 conv= 1.00D-05. + RLE energy= -0.1407721836 + DE(Corr)= -0.14116528 E(CORR)= -340.85728880 Delta= 6.54D-04 + NORM(A)= 0.10337174D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 5.4293592D-03 conv= 1.00D-05. + RLE energy= -0.1414850436 + DE(Corr)= -0.14133067 E(CORR)= -340.85745419 Delta=-1.65D-04 + NORM(A)= 0.10342467D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 9.0893878D-05 conv= 1.00D-05. + RLE energy= -0.1414768239 + DE(Corr)= -0.14147990 E(CORR)= -340.85760342 Delta=-1.49D-04 + NORM(A)= 0.10342394D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 2.5942338D-05 conv= 1.00D-05. + RLE energy= -0.1414785398 + DE(Corr)= -0.14147808 E(CORR)= -340.85760161 Delta= 1.81D-06 + NORM(A)= 0.10342408D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 6.7565231D-06 conv= 1.00D-05. + RLE energy= -0.1414784638 + DE(Corr)= -0.14147847 E(CORR)= -340.85760199 Delta=-3.84D-07 + NORM(A)= 0.10342408D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 2.2624355D-06 conv= 1.00D-05. + RLE energy= -0.1414784676 + DE(Corr)= -0.14147847 E(CORR)= -340.85760199 Delta= 1.50D-09 + NORM(A)= 0.10342408D+01 + CI/CC converged in 10 iterations to DelEn= 1.50D-09 Conv= 1.00D-07 ErrA1= 2.26D-06 Conv= 1.00D-05 + Largest amplitude= 3.75D-02 + Time for triples= 173.57 seconds. + T4(CCSD)= -0.48672895D-02 + T5(CCSD)= 0.25403210D-04 + CCSD(T)= -0.34086244388D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:45:35 2019, MaxMem= 33554432 cpu: 179.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (EG) (T2G) + (T2G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (EG) + (T2G) (A1G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) + (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (?A) + (A2U) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -79.98031 -7.52242 -5.42034 -5.42034 -5.42034 + Alpha occ. eigenvalues -- -0.83552 -0.39185 -0.39185 -0.39185 + Alpha virt. eigenvalues -- 0.08116 0.08526 0.08526 0.08526 0.19484 + Alpha virt. eigenvalues -- 0.19484 0.19484 0.19484 0.19484 0.49010 + Alpha virt. eigenvalues -- 0.49010 0.49010 0.55601 0.55601 0.55601 + Alpha virt. eigenvalues -- 0.55601 0.55601 0.58812 0.63890 0.63890 + Alpha virt. eigenvalues -- 0.63890 0.63890 0.63890 0.63890 0.63890 + Alpha virt. eigenvalues -- 1.63586 1.63586 1.63586 1.63586 1.63586 + Alpha virt. eigenvalues -- 1.85395 1.85395 1.85395 1.85395 1.85395 + Alpha virt. eigenvalues -- 1.85395 1.85395 2.26959 2.26959 2.26959 + Alpha virt. eigenvalues -- 3.30774 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -79.98031 -7.52242 -5.42034 -5.42034 -5.42034 + 1 1 P 1S 1.00104 -0.27258 0.00000 0.00000 0.00000 + 2 2S -0.00338 0.99460 0.00000 0.00000 0.00000 + 3 3S 0.00045 -0.00902 0.00000 0.00000 0.00000 + 4 4S -0.00086 0.06077 0.00000 0.00000 0.00000 + 5 5S -0.00020 0.00308 0.00000 0.00000 0.00000 + 6 6S 0.00006 -0.00075 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.96092 + 8 7PY 0.00000 0.00000 0.00000 0.96092 0.00000 + 9 7PZ 0.00000 0.00000 0.96092 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00413 + 11 8PY 0.00000 0.00000 0.00000 -0.00413 0.00000 + 12 8PZ 0.00000 0.00000 -0.00413 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.07739 + 14 9PY 0.00000 0.00000 0.00000 0.07739 0.00000 + 15 9PZ 0.00000 0.00000 0.07739 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00226 + 17 10PY 0.00000 0.00000 0.00000 0.00226 0.00000 + 18 10PZ 0.00000 0.00000 0.00226 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00065 + 20 11PY 0.00000 0.00000 0.00000 -0.00065 0.00000 + 21 11PZ 0.00000 0.00000 -0.00065 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V + Eigenvalues -- -0.83552 -0.39185 -0.39185 -0.39185 0.08116 + 1 1 P 1S 0.07487 0.00000 0.00000 0.00000 -0.01703 + 2 2S -0.28570 0.00000 0.00000 0.00000 0.15410 + 3 3S 0.61052 0.00000 0.00000 0.00000 0.02532 + 4 4S 0.07388 0.00000 0.00000 0.00000 -0.04831 + 5 5S 0.39850 0.00000 0.00000 0.00000 -1.40886 + 6 6S 0.00459 0.00000 0.00000 0.00000 1.87277 + 7 7PX 0.00000 0.00000 -0.22785 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.22785 0.00000 + 9 7PZ 0.00000 -0.22785 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.57440 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.57440 0.00000 + 12 8PZ 0.00000 0.57440 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.15238 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.15238 0.00000 + 15 9PZ 0.00000 0.15238 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.41054 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.41054 0.00000 + 18 10PZ 0.00000 0.41054 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.01567 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.01567 0.00000 + 21 11PZ 0.00000 0.01567 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.08526 0.08526 0.08526 0.19484 0.19484 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.06247 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.06247 0.00000 0.00000 + 9 7PZ 0.00000 0.06247 0.00000 0.00000 0.00000 + 10 8PX -0.02780 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -0.02780 0.00000 0.00000 + 12 8PZ 0.00000 -0.02780 0.00000 0.00000 0.00000 + 13 9PX -0.06602 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 -0.06602 0.00000 0.00000 + 15 9PZ 0.00000 -0.06602 0.00000 0.00000 0.00000 + 16 10PX -0.60997 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -0.60997 0.00000 0.00000 + 18 10PZ 0.00000 -0.60997 0.00000 0.00000 0.00000 + 19 11PX 1.29360 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 1.29360 0.00000 0.00000 + 21 11PZ 0.00000 1.29360 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.02531 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.06573 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.07043 + 27 13D 0 0.00000 0.00000 0.00000 -0.03786 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.09832 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.10536 + 32 14D 0 0.00000 0.00000 0.00000 -0.36747 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.95443 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 1.02273 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (EG)--V (T2G)--V (T2G)--V (T1U)--V (T1U)--V + Eigenvalues -- 0.19484 0.19484 0.19484 0.49010 0.49010 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.14145 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.14145 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -1.36016 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -1.36016 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 -0.01646 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01646 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 1.89666 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 1.89666 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.72958 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.72958 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.06573 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.07043 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 -0.07043 0.00000 0.00000 + 25 12D+2 -0.02531 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.09832 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.10536 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.10536 0.00000 0.00000 + 30 13D+2 0.03786 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.95443 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 1.02273 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 1.02273 0.00000 0.00000 + 35 14D+2 0.36747 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (T1U)--V (EG)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 0.49010 0.55601 0.55601 0.55601 0.55601 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.14145 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -1.36016 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -0.01646 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 1.89666 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ -0.72958 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.33785 0.00000 0.00000 1.13290 + 23 12D+1 0.00000 0.00000 1.18221 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 1.18221 0.00000 + 25 12D+2 0.00000 1.13290 0.00000 0.00000 -0.33785 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.04039 0.00000 0.00000 0.13544 + 28 13D+1 0.00000 0.00000 0.14133 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.14133 0.00000 + 30 13D+2 0.00000 0.13544 0.00000 0.00000 -0.04039 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -0.23083 0.00000 0.00000 -0.77405 + 33 14D+1 0.00000 0.00000 -0.80774 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 -0.80774 0.00000 + 35 14D+2 0.00000 -0.77405 0.00000 0.00000 0.23083 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (T2G)--V (A1G)--V V (A2U)--V V + Eigenvalues -- 0.55601 0.58812 0.63890 0.63890 0.63890 + 1 1 P 1S 0.00000 -0.09661 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.23012 0.00000 0.00000 0.00000 + 3 3S 0.00000 -2.21139 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.18410 0.00000 0.00000 0.00000 + 5 5S 0.00000 3.65763 0.00000 0.00000 0.00000 + 6 6S 0.00000 -1.56434 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 1.18221 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.14133 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 -0.80774 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 -0.11342 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.11405 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.02465 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 -0.11607 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.02157 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 1.03833 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 1.04406 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 -0.22565 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 1.06256 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.19743 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V (T2G)--V + Eigenvalues -- 0.63890 0.63890 0.63890 0.63890 1.63586 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.22476 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 1.31492 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.46891 + 37 15F 0 0.00000 0.00000 0.00000 -0.02465 0.00000 + 38 15F+1 0.00000 0.02157 0.00000 0.00000 0.00000 + 39 15F-1 0.06190 0.00000 -0.09819 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 -0.11342 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 -0.11405 0.00000 0.00000 0.00000 + 43 15F-3 -0.09819 0.00000 -0.06190 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.22565 0.00000 + 45 16F+1 0.00000 -0.19743 0.00000 0.00000 0.00000 + 46 16F-1 -0.56665 0.00000 0.89886 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 1.03833 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 1.04406 0.00000 0.00000 0.00000 + 50 16F-3 0.89886 0.00000 0.56665 0.00000 0.00000 + 36 37 38 39 40 + (T2G)--V (T2G)--V (EG)--V (EG)--V V + Eigenvalues -- 1.63586 1.63586 1.63586 1.63586 1.85395 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -1.17175 -0.35643 0.00000 + 23 12D+1 0.00000 -1.22476 0.00000 0.00000 0.00000 + 24 12D-1 -1.22476 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.35643 -1.17175 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 1.25801 0.38267 0.00000 + 28 13D+1 0.00000 1.31492 0.00000 0.00000 0.00000 + 29 13D-1 1.31492 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.38267 1.25801 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.44861 0.13646 0.00000 + 33 14D+1 0.00000 0.46891 0.00000 0.00000 0.00000 + 34 14D-1 0.46891 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -0.13646 0.44861 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.66827 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 1.02030 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.33420 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.51025 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V (A2U)--V V + Eigenvalues -- 1.85395 1.85395 1.85395 1.85395 1.85395 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 1.16605 0.00000 0.00000 -0.35768 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.56402 0.00000 1.08143 0.00000 0.00000 + 40 15F+2 0.00000 0.35768 0.00000 0.00000 1.16605 + 41 15F-2 0.00000 0.00000 0.00000 1.21968 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 1.08143 0.00000 -0.56402 0.00000 0.00000 + 44 16F 0 0.00000 -0.58313 0.00000 0.00000 0.17887 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 -0.28206 0.00000 -0.54081 0.00000 0.00000 + 47 16F+2 0.00000 -0.17887 0.00000 0.00000 -0.58313 + 48 16F-2 0.00000 0.00000 0.00000 -0.60995 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 -0.54081 0.00000 0.28206 0.00000 0.00000 + 46 47 48 49 50 + V (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- 1.85395 2.26959 2.26959 2.26959 3.30774 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.01018 + 2 2S 0.00000 0.00000 0.00000 0.00000 2.68171 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.32236 + 4 4S 0.00000 0.00000 0.00000 0.00000 -3.79043 + 5 5S 0.00000 0.00000 0.00000 0.00000 -2.91322 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.93885 + 7 7PX 0.00000 0.71986 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.71986 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.71986 0.00000 + 10 8PX 0.00000 1.94911 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 1.94911 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 1.94911 0.00000 + 13 9PX 0.00000 -1.90578 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 -1.90578 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -1.90578 0.00000 + 16 10PX 0.00000 -0.98364 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -0.98364 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.98364 0.00000 + 19 11PX 0.00000 0.29916 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.29916 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.29916 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 1.02030 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.66827 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 -0.51025 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 -0.33420 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08198 + 2 2S -0.29588 1.07087 + 3 3S 0.04862 -0.18340 0.37281 + 4 4S -0.01189 0.03934 0.04456 0.00915 + 5 5S 0.02880 -0.11079 0.24326 0.02963 0.15881 + 6 6S 0.00061 -0.00206 0.00281 0.00029 0.00183 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.97528 + 8 7PY 0.00000 0.00000 0.97528 + 9 7PZ 0.00000 0.00000 0.00000 0.97528 + 10 8PX 0.00000 -0.13484 0.00000 0.00000 0.32995 + 11 8PY 0.00000 0.00000 -0.13484 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.13484 0.00000 + 13 9PX 0.00000 0.03965 0.00000 0.00000 0.08721 + 14 9PY 0.00000 0.00000 0.03965 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.03965 0.00000 + 16 10PX 0.00000 -0.09137 0.00000 0.00000 0.23581 + 17 10PY 0.00000 0.00000 -0.09137 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.09137 0.00000 + 19 11PX 0.00000 -0.00419 0.00000 0.00000 0.00900 + 20 11PY 0.00000 0.00000 -0.00419 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00419 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.32995 + 12 8PZ 0.00000 0.32995 + 13 9PX 0.00000 0.00000 0.02921 + 14 9PY 0.08721 0.00000 0.00000 0.02921 + 15 9PZ 0.00000 0.08721 0.00000 0.00000 0.02921 + 16 10PX 0.00000 0.00000 0.06273 0.00000 0.00000 + 17 10PY 0.23581 0.00000 0.00000 0.06273 0.00000 + 18 10PZ 0.00000 0.23581 0.00000 0.00000 0.06273 + 19 11PX 0.00000 0.00000 0.00234 0.00000 0.00000 + 20 11PY 0.00900 0.00000 0.00000 0.00234 0.00000 + 21 11PZ 0.00000 0.00900 0.00000 0.00000 0.00234 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.16855 + 17 10PY 0.00000 0.16855 + 18 10PZ 0.00000 0.00000 0.16855 + 19 11PX 0.00643 0.00000 0.00000 0.00025 + 20 11PY 0.00000 0.00643 0.00000 0.00000 0.00025 + 21 11PZ 0.00000 0.00000 0.00643 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00025 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08198 + 2 2S -0.29588 1.07087 + 3 3S 0.04862 -0.18340 0.37281 + 4 4S -0.01189 0.03934 0.04456 0.00915 + 5 5S 0.02880 -0.11079 0.24326 0.02963 0.15881 + 6 6S 0.00061 -0.00206 0.00281 0.00029 0.00183 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.92337 + 8 7PY 0.00000 0.00000 0.92337 + 9 7PZ 0.00000 0.00000 0.00000 0.92337 + 10 8PX 0.00000 -0.00397 0.00000 0.00000 0.00002 + 11 8PY 0.00000 0.00000 -0.00397 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.00397 0.00000 + 13 9PX 0.00000 0.07437 0.00000 0.00000 -0.00032 + 14 9PY 0.00000 0.00000 0.07437 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.07437 0.00000 + 16 10PX 0.00000 0.00217 0.00000 0.00000 -0.00001 + 17 10PY 0.00000 0.00000 0.00217 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00217 0.00000 + 19 11PX 0.00000 -0.00062 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 -0.00062 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00062 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00002 + 12 8PZ 0.00000 0.00002 + 13 9PX 0.00000 0.00000 0.00599 + 14 9PY -0.00032 0.00000 0.00000 0.00599 + 15 9PZ 0.00000 -0.00032 0.00000 0.00000 0.00599 + 16 10PX 0.00000 0.00000 0.00017 0.00000 0.00000 + 17 10PY -0.00001 0.00000 0.00000 0.00017 0.00000 + 18 10PZ 0.00000 -0.00001 0.00000 0.00000 0.00017 + 19 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00001 + 17 10PY 0.00000 0.00001 + 18 10PZ 0.00000 0.00000 0.00001 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16395 + 2 2S -0.15952 2.14174 + 3 3S -0.00346 -0.05160 0.74563 + 4 4S -0.00308 0.05545 0.06368 0.01830 + 5 5S 0.00207 -0.05530 0.41691 0.03521 0.31762 + 6 6S 0.00002 -0.00053 0.00321 0.00020 0.00311 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00004 + 7 7PX 0.00000 1.89865 + 8 7PY 0.00000 0.00000 1.89865 + 9 7PZ 0.00000 0.00000 0.00000 1.89865 + 10 8PX 0.00000 -0.02075 0.00000 0.00000 0.32997 + 11 8PY 0.00000 0.00000 -0.02075 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.02075 0.00000 + 13 9PX 0.00000 0.05514 0.00000 0.00000 0.06160 + 14 9PY 0.00000 0.00000 0.05514 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.05514 0.00000 + 16 10PX 0.00000 -0.00522 0.00000 0.00000 0.16689 + 17 10PY 0.00000 0.00000 -0.00522 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.00522 0.00000 + 19 11PX 0.00000 -0.00007 0.00000 0.00000 0.00243 + 20 11PY 0.00000 0.00000 -0.00007 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.32997 + 12 8PZ 0.00000 0.32997 + 13 9PX 0.00000 0.00000 0.03520 + 14 9PY 0.06160 0.00000 0.00000 0.03520 + 15 9PZ 0.00000 0.06160 0.00000 0.00000 0.03520 + 16 10PX 0.00000 0.00000 0.01913 0.00000 0.00000 + 17 10PY 0.16689 0.00000 0.00000 0.01913 0.00000 + 18 10PZ 0.00000 0.16689 0.00000 0.00000 0.01913 + 19 11PX 0.00000 0.00000 0.00020 0.00000 0.00000 + 20 11PY 0.00243 0.00000 0.00000 0.00020 0.00000 + 21 11PZ 0.00000 0.00243 0.00000 0.00000 0.00020 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.16855 + 17 10PY 0.00000 0.16855 + 18 10PZ 0.00000 0.00000 0.16855 + 19 11PX 0.00434 0.00000 0.00000 0.00025 + 20 11PY 0.00000 0.00434 0.00000 0.00000 0.00025 + 21 11PZ 0.00000 0.00000 0.00434 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00025 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.93024 0.96512 0.96512 0.00000 + 3 3S 1.17436 0.58718 0.58718 0.00000 + 4 4S 0.16975 0.08488 0.08488 0.00000 + 5 5S 0.71961 0.35981 0.35981 0.00000 + 6 6S 0.00605 0.00303 0.00303 0.00000 + 7 7PX 1.92776 0.96889 0.95886 0.01003 + 8 7PY 1.92776 0.96889 0.95886 0.01003 + 9 7PZ 1.92776 0.96889 0.95886 0.01003 + 10 8PX 0.54013 0.54094 -0.00081 0.54175 + 11 8PY 0.54013 0.54094 -0.00081 0.54175 + 12 8PZ 0.54013 0.54094 -0.00081 0.54175 + 13 9PX 0.17127 0.12949 0.04178 0.08771 + 14 9PY 0.17127 0.12949 0.04178 0.08771 + 15 9PZ 0.17127 0.12949 0.04178 0.08771 + 16 10PX 0.35370 0.35352 0.00018 0.35334 + 17 10PY 0.35370 0.35352 0.00018 0.35334 + 18 10PZ 0.35370 0.35352 0.00018 0.35334 + 19 11PX 0.00714 0.00716 -0.00001 0.00717 + 20 11PY 0.00714 0.00716 -0.00001 0.00717 + 21 11PZ 0.00714 0.00716 -0.00001 0.00717 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 P 15.000000 + Atomic-Atomic Spin Densities. + 1 + 1 P 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 3.000000 + Electronic spatial extent (au): = 30.3293 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.5980 YY= -13.5980 ZZ= -13.5980 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.9147 YYYY= -21.9147 ZZZZ= -21.9147 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.3049 XXZZ= -7.3049 YYZZ= -7.3049 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.121947554618D+02 KE= 3.407056721808D+02 + Symmetry AG KE= 2.479583376509D+02 + Symmetry B1G KE= 4.088799706393D-61 + Symmetry B2G KE= 4.048070285305D-61 + Symmetry B3G KE= 4.594855377703D-61 + Symmetry AU KE= 1.187655763849D-60 + Symmetry B1U KE= 3.091577817663D+01 + Symmetry B2U KE= 3.091577817663D+01 + Symmetry B3U KE= 3.091577817663D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -79.980307 106.217912 + 2 (A1G)--O -7.522424 15.875337 + 3 (T1U)--O -5.420337 14.776311 + 4 (T1U)--O -5.420337 14.776311 + 5 (T1U)--O -5.420337 14.776311 + 6 (A1G)--O -0.835519 1.885920 + 7 (T1U)--O -0.391845 1.363155 + 8 (T1U)--O -0.391845 1.363155 + 9 (T1U)--O -0.391845 1.363155 + 10 (A1G)--V 0.081161 0.270896 + 11 (T1U)--V 0.085260 0.168786 + 12 (T1U)--V 0.085260 0.168786 + 13 (T1U)--V 0.085260 0.168786 + 14 (EG)--V 0.194838 0.284854 + 15 (T2G)--V 0.194838 0.284854 + 16 (EG)--V 0.194838 0.284854 + 17 (T2G)--V 0.194838 0.284854 + 18 (T2G)--V 0.194838 0.284854 + 19 (T1U)--V 0.490103 1.237253 + 20 (T1U)--V 0.490103 1.237253 + 21 (T1U)--V 0.490103 1.237253 + 22 (EG)--V 0.556013 0.996312 + 23 (T2G)--V 0.556013 0.996312 + 24 (T2G)--V 0.556013 0.996312 + 25 (EG)--V 0.556013 0.996312 + 26 (T2G)--V 0.556013 0.996312 + 27 (A1G)--V 0.588116 1.882372 + 28 V 0.638904 0.710678 + 29 (A2U)--V 0.638904 0.710678 + 30 V 0.638904 0.710678 + 31 V 0.638904 0.710678 + 32 V 0.638904 0.710678 + 33 V 0.638904 0.710678 + 34 V 0.638904 0.710678 + 35 (T2G)--V 1.635865 2.754806 + 36 (T2G)--V 1.635865 2.754806 + 37 (T2G)--V 1.635865 2.754806 + 38 (EG)--V 1.635865 2.754806 + 39 (EG)--V 1.635865 2.754806 + 40 V 1.853955 2.366845 + 41 V 1.853955 2.366845 + 42 V 1.853955 2.366845 + 43 V 1.853955 2.366845 + 44 (A2U)--V 1.853955 2.366845 + 45 V 1.853955 2.366845 + 46 V 1.853955 2.366845 + 47 (T1U)--V 2.269594 7.747309 + 48 (T1U)--V 2.269594 7.747309 + 49 (T1U)--V 2.269594 7.747309 + 50 (A1G)--V 3.307740 10.085198 + Total kinetic energy from orbitals= 3.447951381315D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:45:35 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\P1(4)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpri + nt\\G2\\0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.7161235\MP + 2=-340.8409553\MP3=-340.8569158\PUHF=-340.7161235\PMP2-0=-340.8409553\ + MP4SDQ=-340.8583711\CCSD=-340.857602\CCSD(T)=-340.8624439\RMSD=4.072e- + 09\PG=OH [O(P1)]\\@ + + + IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE + Job cpu time: 0 days 0 hours 3 minutes 3.1 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:45:36 2019. diff --git a/G09/Small_core/Atoms/avtz/S.g09_zmat b/G09/Small_core/Atoms/avtz/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Small_core/Atoms/avtz/S.inp b/G09/Small_core/Atoms/avtz/S.inp new file mode 100644 index 0000000..177a074 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/S.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Small_core/Atoms/avtz/S.out b/G09/Small_core/Atoms/avtz/S.out new file mode 100644 index 0000000..29802bb --- /dev/null +++ b/G09/Small_core/Atoms/avtz/S.out @@ -0,0 +1,2238 @@ + Entering Gaussian System, Link 0=g09 + Input=S.inp + Output=S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34585.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34586. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:45:36 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 32 + AtmWgt= 31.9720718 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 16.0000000 + Leave Link 101 at Fri Apr 5 15:45:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry S(3) + Framework group OH[O(S)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 15:45:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7767000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1322000000D+00 0.1000000000D+01 + Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.4970000000D-01 0.1000000000D+01 + Atom S1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.8688000000D+00 0.1000000000D+01 + Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1098000000D+00 0.1000000000D+01 + Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.3510000000D-01 0.1000000000D+01 + Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.2690000000D+00 0.1000000000D+01 + Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.8190000000D+00 0.1000000000D+01 + Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1010000000D+00 0.1000000000D+01 + Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.5570000000D+00 0.1000000000D+01 + Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.2180000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 symmetry adapted cartesian basis functions of B1U symmetry. + There are 11 symmetry adapted cartesian basis functions of B2U symmetry. + There are 11 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 50 basis functions, 114 primitive gaussians, 59 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:45:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 4.50D-02 NBF= 12 3 3 3 2 9 9 9 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 + Leave Link 302 at Fri Apr 5 15:45:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:45:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -397.009015515522 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) + (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) + (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) + (A1G) + Leave Link 401 at Fri Apr 5 15:45:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2827471. + IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 + LenX= 33302248 LenY= 33298326 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -397.486667052887 + DIIS: error= 7.14D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -397.486667052887 IErMin= 1 ErrMin= 7.14D-02 + ErrMax= 7.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-02 BMatP= 9.05D-02 + IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.259 Goal= None Shift= 0.000 + GapD= 0.259 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.19D-03 MaxDP=6.60D-02 OVMax= 7.58D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.494485897402 Delta-E= -0.007818844516 Rises=F Damp=T + DIIS: error= 3.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -397.494485897402 IErMin= 2 ErrMin= 3.49D-02 + ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 9.05D-02 + IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01 + Coeff-Com: -0.839D+00 0.184D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.546D+00 0.155D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=2.53D-03 MaxDP=5.33D-02 DE=-7.82D-03 OVMax= 1.04D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.498635619818 Delta-E= -0.004149722416 Rises=F Damp=F + DIIS: error= 1.15D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -397.498635619818 IErMin= 3 ErrMin= 1.15D-02 + ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 2.10D-02 + IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 + Coeff-Com: -0.451D+00 0.920D+00 0.531D+00 + Coeff-En: 0.000D+00 0.170D+00 0.830D+00 + Coeff: -0.399D+00 0.833D+00 0.566D+00 + Gap= 0.247 Goal= None Shift= 0.000 + RMSDP=1.79D-03 MaxDP=4.42D-02 DE=-4.15D-03 OVMax= 6.38D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503740253296 Delta-E= -0.005104633478 Rises=F Damp=F + DIIS: error= 2.48D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -397.503740253296 IErMin= 4 ErrMin= 2.48D-03 + ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 2.43D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02 + Coeff-Com: -0.158D+00 0.318D+00 0.365D-01 0.803D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.154D+00 0.310D+00 0.356D-01 0.808D+00 + Gap= 0.245 Goal= None Shift= 0.000 + RMSDP=2.42D-04 MaxDP=8.02D-03 DE=-5.10D-03 OVMax= 8.32D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503939544270 Delta-E= -0.000199290974 Rises=F Damp=F + DIIS: error= 1.24D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -397.503939544270 IErMin= 5 ErrMin= 1.24D-03 + ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 1.29D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 + Coeff-Com: -0.315D-01 0.624D-01-0.209D-01-0.446D+00 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.312D-01 0.616D-01-0.206D-01-0.441D+00 0.143D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.76D-04 MaxDP=3.87D-03 DE=-1.99D-04 OVMax= 7.00D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.504002441767 Delta-E= -0.000062897497 Rises=F Damp=F + DIIS: error= 2.39D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -397.504002441767 IErMin= 6 ErrMin= 2.39D-04 + ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.88D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 + Coeff-Com: -0.807D-02 0.170D-01 0.145D-01-0.147D-01-0.260D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.805D-02 0.169D-01 0.145D-01-0.146D-01-0.259D+00 0.125D+01 + Gap= 0.245 Goal= None Shift= 0.000 + RMSDP=3.08D-05 MaxDP=8.83D-04 DE=-6.29D-05 OVMax= 1.10D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.504004741701 Delta-E= -0.000002299935 Rises=F Damp=F + DIIS: error= 7.61D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -397.504004741701 IErMin= 7 ErrMin= 7.61D-05 + ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.301D-02-0.394D-02-0.131D-02-0.460D-01 0.446D-01 + Coeff-Com: 0.101D+01 + Coeff: 0.159D-02-0.301D-02-0.394D-02-0.131D-02-0.460D-01 0.446D-01 + Coeff: 0.101D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.65D-05 MaxDP=4.01D-04 DE=-2.30D-06 OVMax= 6.40D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.504004984763 Delta-E= -0.000000243062 Rises=F Damp=F + DIIS: error= 1.34D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -397.504004984763 IErMin= 8 ErrMin= 1.34D-05 + ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.821D-04 0.728D-04 0.315D-03 0.260D-02 0.219D-01-0.923D-01 + Coeff-Com: -0.442D-02 0.107D+01 + Coeff: -0.821D-04 0.728D-04 0.315D-03 0.260D-02 0.219D-01-0.923D-01 + Coeff: -0.442D-02 0.107D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=2.84D-06 MaxDP=6.80D-05 DE=-2.43D-07 OVMax= 1.02D-04 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.504004993150 Delta-E= -0.000000008387 Rises=F Damp=F + DIIS: error= 6.12D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -397.504004993150 IErMin= 9 ErrMin= 6.12D-07 + ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 3.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.566D-05 0.160D-04 0.258D-04-0.650D-04-0.116D-02 0.561D-02 + Coeff-Com: -0.195D-01-0.659D-01 0.108D+01 + Coeff: -0.566D-05 0.160D-04 0.258D-04-0.650D-04-0.116D-02 0.561D-02 + Coeff: -0.195D-01-0.659D-01 0.108D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.23D-07 MaxDP=2.64D-06 DE=-8.39D-09 OVMax= 4.12D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.504004993173 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 7.38D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -397.504004993173 IErMin=10 ErrMin= 7.38D-08 + ErrMax= 7.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 7.90D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.620D-06 0.669D-06-0.526D-05-0.245D-05 0.169D-03-0.863D-03 + Coeff-Com: 0.328D-02 0.103D-01-0.216D+00 0.120D+01 + Coeff: -0.620D-06 0.669D-06-0.526D-05-0.245D-05 0.169D-03-0.863D-03 + Coeff: 0.328D-02 0.103D-01-0.216D+00 0.120D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=2.92D-07 DE=-2.30D-11 OVMax= 5.07D-07 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.504004993173 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.54D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -397.504004993173 IErMin=11 ErrMin= 3.54D-09 + ErrMax= 3.54D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-16 BMatP= 1.02D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.760D-08 0.448D-07 0.359D-06-0.133D-05-0.131D-04 0.840D-04 + Coeff-Com: -0.330D-03-0.125D-02 0.250D-01-0.181D+00 0.116D+01 + Coeff: 0.760D-08 0.448D-07 0.359D-06-0.133D-05-0.131D-04 0.840D-04 + Coeff: -0.330D-03-0.125D-02 0.250D-01-0.181D+00 0.116D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=7.37D-10 MaxDP=1.32D-08 DE=-1.14D-13 OVMax= 1.60D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -397.504004993 A.U. after 11 cycles + NFock= 11 Conv=0.74D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.974912324562D+02 PE=-9.468598999716D+02 EE= 1.518646625221D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 15:45:38 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-05 + Largest core mixing into a valence orbital is 5.40D-06 + Largest valence mixing into a core orbital is 1.12D-05 + Largest core mixing into a valence orbital is 5.90D-06 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 9 NBE= 7 NFC= 1 NFV= 0 + NROrb= 49 NOA= 8 NOB= 6 NVA= 41 NVB= 43 + Singles contribution to E2= -0.3697946288D-02 + Leave Link 801 at Fri Apr 5 15:45:38 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33267850 + LASXX= 52734 LTotXX= 52734 LenRXX= 52734 + LTotAB= 58912 MaxLAS= 693840 LenRXY= 693840 + NonZer= 752640 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2319438 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 33267850 + LASXX= 40992 LTotXX= 40992 LenRXX= 520380 + LTotAB= 31557 MaxLAS= 520380 LenRXY= 31557 + NonZer= 564480 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1993729 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1096134868D-01 E2= -0.2932187118D-01 + alpha-beta T2 = 0.4082362181D-01 E2= -0.1178222455D+00 + beta-beta T2 = 0.1993110507D-02 E2= -0.8818891683D-02 + ANorm= 0.1027779638D+01 + E2 = -0.1596609546D+00 EUMP2 = -0.39766366594779D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.39750400499D+03 E(PMP2)= -0.39766366595D+03 + Leave Link 804 at Fri Apr 5 15:45:40 2019, MaxMem= 33554432 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + MP4(R+Q)= 0.22712995D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.9596715D-02 conv= 1.00D-05. + RLE energy= -0.1559673747 + E3= -0.19000429D-01 EROMP3= -0.39768266638D+03 + E4(SDQ)= -0.13277801D-02 ROMP4(SDQ)= -0.39768399416D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15587751 E(Corr)= -397.65988250 + NORM(A)= 0.10260235D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.7061845D-01 conv= 1.00D-05. + RLE energy= -0.1595555521 + DE(Corr)= -0.17443324 E(CORR)= -397.67843824 Delta=-1.86D-02 + NORM(A)= 0.10275930D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.4483012D-01 conv= 1.00D-05. + RLE energy= -0.1829722458 + DE(Corr)= -0.17517677 E(CORR)= -397.67918176 Delta=-7.44D-04 + NORM(A)= 0.10399993D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.5447205D-02 conv= 1.00D-05. + RLE energy= -0.1775810156 + DE(Corr)= -0.18011336 E(CORR)= -397.68411835 Delta=-4.94D-03 + NORM(A)= 0.10370356D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.4471631D-02 conv= 1.00D-05. + RLE energy= -0.1794286220 + DE(Corr)= -0.17912872 E(CORR)= -397.68313371 Delta= 9.85D-04 + NORM(A)= 0.10381679D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.2582915D-03 conv= 1.00D-05. + RLE energy= -0.1795465069 + DE(Corr)= -0.17952668 E(CORR)= -397.68353168 Delta=-3.98D-04 + NORM(A)= 0.10382396D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.5202532D-04 conv= 1.00D-05. + RLE energy= -0.1795537340 + DE(Corr)= -0.17955252 E(CORR)= -397.68355751 Delta=-2.58D-05 + NORM(A)= 0.10382445D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 9.5488212D-05 conv= 1.00D-05. + RLE energy= -0.1795537300 + DE(Corr)= -0.17955368 E(CORR)= -397.68355867 Delta=-1.15D-06 + NORM(A)= 0.10382447D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 3.5214076D-05 conv= 1.00D-05. + RLE energy= -0.1795539459 + DE(Corr)= -0.17955389 E(CORR)= -397.68355888 Delta=-2.12D-07 + NORM(A)= 0.10382450D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 7.3162579D-06 conv= 1.00D-05. + RLE energy= -0.1795539704 + DE(Corr)= -0.17955396 E(CORR)= -397.68355896 Delta=-7.64D-08 + NORM(A)= 0.10382450D+01 + CI/CC converged in 10 iterations to DelEn=-7.64D-08 Conv= 1.00D-07 ErrA1= 7.32D-06 Conv= 1.00D-05 + Largest amplitude= 3.62D-02 + Time for triples= 172.07 seconds. + T4(CCSD)= -0.58245443D-02 + T5(CCSD)= -0.34486341D-04 + CCSD(T)= -0.39768941799D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:07:55 2019, MaxMem= 33554432 cpu: 178.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B) + (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B) (?B) + (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (?B) (T2G) + (T2G) (T2G) (?B) (?A) (?A) (?A) (?A) (?A) (A2U) + (?A) (?A) (?A) (?A) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -92.01417 -9.01398 -6.70556 -6.70556 -6.68560 + Alpha occ. eigenvalues -- -0.98548 -0.48107 -0.48107 -0.42349 + Alpha virt. eigenvalues -- 0.09191 0.09191 0.09948 0.09994 0.24165 + Alpha virt. eigenvalues -- 0.24165 0.25786 0.25786 0.26202 0.51336 + Alpha virt. eigenvalues -- 0.51336 0.54242 0.66968 0.66968 0.70275 + Alpha virt. eigenvalues -- 0.70275 0.71143 0.72681 0.81772 0.81772 + Alpha virt. eigenvalues -- 0.83472 0.83472 0.84478 0.84478 0.84803 + Alpha virt. eigenvalues -- 1.95591 1.95591 1.98987 1.98987 2.00118 + Alpha virt. eigenvalues -- 2.27604 2.27604 2.28899 2.28899 2.30637 + Alpha virt. eigenvalues -- 2.30637 2.32489 2.32489 2.32547 2.33769 + Alpha virt. eigenvalues -- 4.08244 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -92.01417 -9.01398 -6.70556 -6.70556 -6.68560 + 1 1 S 1S 0.99925 -0.27693 0.00000 0.00000 0.00000 + 2 2S 0.00318 0.98675 0.00000 0.00000 0.00000 + 3 3S 0.00031 -0.00884 0.00000 0.00000 0.00000 + 4 4S -0.00064 0.06907 0.00000 0.00000 0.00000 + 5 5S -0.00014 0.00327 0.00000 0.00000 0.00000 + 6 6S 0.00004 -0.00074 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.97053 0.00000 + 8 7PY 0.00000 0.00000 0.97231 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.97053 + 10 8PX 0.00000 0.00000 0.00000 -0.00631 0.00000 + 11 8PY 0.00000 0.00000 -0.00491 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00631 + 13 9PX 0.00000 0.00000 0.00000 0.06322 0.00000 + 14 9PY 0.00000 0.00000 0.05928 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.06322 + 16 10PX 0.00000 0.00000 0.00000 0.00295 0.00000 + 17 10PY 0.00000 0.00000 0.00200 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00295 + 19 11PX 0.00000 0.00000 0.00000 -0.00084 0.00000 + 20 11PY 0.00000 0.00000 -0.00059 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 + 22 12D 0 0.00000 -0.00030 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 -0.00052 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00036 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00001 0.00063 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00010 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00017 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00014 + 38 15F+1 0.00000 0.00000 0.00000 0.00006 0.00000 + 39 15F-1 0.00000 0.00000 0.00017 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00019 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00023 0.00000 + 43 15F-3 0.00000 0.00000 0.00022 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00009 + 45 16F+1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 46 16F-1 0.00000 0.00000 -0.00011 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00011 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 -0.00014 0.00000 + 50 16F-3 0.00000 0.00000 -0.00014 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O V + Eigenvalues -- -0.98548 -0.48107 -0.48107 -0.42349 0.09191 + 1 1 S 1S 0.08042 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.30328 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.61853 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.08235 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.38753 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00450 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.25092 0.00000 0.06023 + 8 7PY 0.00000 -0.24347 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.25092 0.00000 + 10 8PX 0.00000 0.00000 0.59114 0.00000 -0.01611 + 11 8PY 0.00000 0.54889 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.59114 0.00000 + 13 9PX 0.00000 0.00000 0.22799 0.00000 -0.08167 + 14 9PY 0.00000 0.22627 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.22799 0.00000 + 16 10PX 0.00000 0.00000 0.33475 0.00000 -0.56034 + 17 10PY 0.00000 0.37532 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.33475 0.00000 + 19 11PX 0.00000 0.00000 0.00421 0.00000 1.28303 + 20 11PY 0.00000 0.02353 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00421 0.00000 + 22 12D 0 -0.00136 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00235 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00028 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 -0.00048 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00208 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.00360 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00686 0.00000 + 38 15F+1 0.00000 0.00000 0.00280 0.00000 -0.00065 + 39 15F-1 0.00000 0.00360 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00886 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.01085 0.00000 -0.00251 + 43 15F-3 0.00000 0.00465 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00502 0.00000 + 45 16F+1 0.00000 0.00000 0.00205 0.00000 0.00048 + 46 16F-1 0.00000 0.00322 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00648 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00794 0.00000 0.00185 + 50 16F-3 0.00000 0.00416 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V (T2G)--V + Eigenvalues -- 0.09191 0.09948 0.09994 0.24165 0.24165 + 1 1 S 1S 0.00000 0.00000 -0.01757 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.15896 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.01934 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.05579 0.00000 0.00000 + 5 5S 0.00000 0.00000 -1.33586 0.00000 0.00000 + 6 6S 0.00000 0.00000 1.81705 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.06821 0.00000 0.00000 0.00000 + 9 7PZ 0.06023 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.02404 0.00000 0.00000 0.00000 + 12 8PZ -0.01611 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -0.09175 0.00000 0.00000 0.00000 + 15 9PZ -0.08167 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -0.58590 0.00000 0.00000 0.00000 + 18 10PZ -0.56034 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 1.28787 0.00000 0.00000 0.00000 + 21 11PZ 1.28303 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.00542 -0.05218 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.06025 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.00939 0.03013 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.00054 0.10767 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.12433 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.00094 -0.06216 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.01995 0.87576 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 1.01124 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.03455 -0.50562 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 -0.00159 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 -0.00200 0.00000 0.00000 0.00000 + 40 15F+2 -0.00205 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 -0.00258 0.00000 0.00000 0.00000 + 44 16F 0 0.00117 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00140 0.00000 0.00000 0.00000 + 47 16F+2 0.00151 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00181 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (T2G)--V V V V + Eigenvalues -- 0.25786 0.25786 0.26202 0.51336 0.51336 + 1 1 S 1S 0.00000 0.00000 0.00012 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.00979 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.01743 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00179 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.07763 0.00000 0.00000 + 6 6S 0.00000 0.00000 -0.07164 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.13346 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.13346 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -1.28918 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -1.28918 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.03242 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -0.03242 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 1.93957 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 1.93957 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.77329 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.77329 0.00000 + 22 12D 0 0.00000 0.00000 -0.03389 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 -0.06737 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.05870 0.00000 0.00000 + 26 12D-2 0.00000 -0.06737 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.06274 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.12498 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.10866 0.00000 0.00000 + 31 13D-2 0.00000 0.12498 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.50777 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 1.01597 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.87949 0.00000 0.00000 + 36 14D-2 0.00000 1.01597 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 -0.00667 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00272 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 -0.00862 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.01055 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.01521 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00621 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.01964 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.02405 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.54242 0.66968 0.66968 0.70275 0.70275 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.14099 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY -1.30445 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY -0.04163 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 1.92397 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY -0.76520 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 1.01752 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 1.17493 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 1.17680 0.00000 + 25 12D+2 0.00000 -0.58747 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 1.17680 + 27 13D 0 0.00000 0.15812 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.18258 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.18097 0.00000 + 30 13D+2 0.00000 -0.09129 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.18097 + 32 14D 0 0.00000 -0.74971 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 -0.86569 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 -0.86173 0.00000 + 35 14D+2 0.00000 0.43285 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.86173 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 -0.00834 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 -0.01076 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.01999 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.02581 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V (A2U)--V + Eigenvalues -- 0.71143 0.72681 0.81772 0.81772 0.83472 + 1 1 S 1S -0.01689 -0.10284 0.00000 0.00000 0.00000 + 2 2S -0.03153 -0.23674 0.00000 0.00000 0.00000 + 3 3S -0.34671 -2.17310 0.00000 0.00000 0.00000 + 4 4S -0.03739 -0.16850 0.00000 0.00000 0.00000 + 5 5S 0.56481 3.54299 0.00000 0.00000 0.00000 + 6 6S -0.22469 -1.48797 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.58251 -0.08533 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 1.00894 -0.14780 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.08722 -0.02554 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.15107 -0.04423 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.42650 0.06159 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.73871 0.10668 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 -0.10522 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 -0.12887 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.08150 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.13568 + 42 15F+3 0.00000 0.00000 0.00000 0.03327 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.85150 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 1.04287 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 -0.65957 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 1.07846 + 49 16F+3 0.00000 0.00000 0.00000 -0.26927 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.83472 0.84478 0.84478 0.84803 1.95591 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00296 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00089 0.00000 + 9 7PZ 0.00000 0.00296 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.02238 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.03620 0.00000 + 12 8PZ 0.00000 0.02238 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -0.00840 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -0.00802 0.00000 + 15 9PZ 0.00000 -0.00840 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -0.04429 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.05532 0.00000 + 18 10PZ 0.00000 -0.04429 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.01486 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.01961 0.00000 + 21 11PZ 0.00000 0.01486 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.12007 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.64667 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 1.13291 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.65409 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.45249 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.26124 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 -0.08391 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 -0.03425 0.00000 0.00000 + 39 15F-1 -0.10727 0.00000 0.00000 -0.08410 0.00000 + 40 15F+2 0.00000 -0.10832 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 -0.13267 0.00000 0.00000 + 43 15F-3 0.08309 0.00000 0.00000 -0.10857 0.00000 + 44 16F 0 0.00000 0.66068 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.26972 0.00000 0.00000 + 46 16F-1 0.85260 0.00000 0.00000 0.66074 0.00000 + 47 16F+2 0.00000 0.85294 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 1.04463 0.00000 0.00000 + 50 16F-3 -0.66042 0.00000 0.00000 0.85301 0.00000 + 36 37 38 39 40 + (T2G)--V (T2G)--V (T2G)--V V V + Eigenvalues -- 1.95591 1.98987 1.98987 2.00118 2.27604 + 1 1 S 1S 0.00000 0.00000 0.00000 -0.00165 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00956 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.04418 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00499 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.05960 0.00000 + 6 6S 0.00000 0.00000 0.00000 -0.02131 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.64531 0.00000 + 23 12D+1 -1.29335 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 -1.29129 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -1.11770 0.00000 + 26 12D-2 0.00000 0.00000 -1.29129 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.65409 0.00000 + 28 13D+1 1.30817 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 1.30833 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 1.13291 0.00000 + 31 13D-2 0.00000 0.00000 1.30833 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.25948 0.00000 + 33 14D+1 0.52249 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.51985 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.44942 0.00000 + 36 14D-2 0.00000 0.00000 0.51985 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 1.00222 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.77632 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.53896 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.41748 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V (A2U)--V + Eigenvalues -- 2.27604 2.28899 2.28899 2.30637 2.30637 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.64873 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.64873 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 2.10303 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 2.10303 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -1.93576 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 -1.93576 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -1.05669 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 -1.05669 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.32036 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.32036 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.12490 0.00000 0.00000 0.00000 + 38 15F+1 1.22747 0.00000 0.05099 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 1.00201 0.00000 + 40 15F+2 0.00000 0.16124 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 1.26745 + 42 15F+3 -0.31693 0.00000 0.19748 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 -0.77615 0.00000 + 44 16F 0 0.00000 -0.06867 0.00000 0.00000 0.00000 + 45 16F+1 -0.66009 0.00000 -0.02803 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 -0.53722 0.00000 + 47 16F+2 0.00000 -0.08865 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.67953 + 49 16F+3 0.17043 0.00000 -0.10857 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.41613 0.00000 + 46 47 48 49 50 + V V V V (A1G)--V + Eigenvalues -- 2.32489 2.32489 2.32547 2.33769 4.08244 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.02584 + 2 2S 0.00000 0.00000 0.00000 0.00000 2.81377 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.31290 + 4 4S 0.00000 0.00000 0.00000 0.00000 -3.89619 + 5 5S 0.00000 0.00000 0.00000 0.00000 -2.85585 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.89358 + 7 7PX 0.00000 0.00000 -0.10212 0.00000 0.00000 + 8 7PY 0.51612 0.00000 0.00000 0.40253 0.00000 + 9 7PZ 0.00000 -0.10212 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 -0.35707 0.00000 0.00000 + 11 8PY 1.67011 0.00000 0.00000 1.32981 0.00000 + 12 8PZ 0.00000 -0.35707 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.31225 0.00000 0.00000 + 14 9PY -1.54254 0.00000 0.00000 -1.20999 0.00000 + 15 9PZ 0.00000 0.31225 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.18021 0.00000 0.00000 + 17 10PY -0.83582 0.00000 0.00000 -0.67196 0.00000 + 18 10PZ 0.00000 0.18021 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -0.05474 0.00000 0.00000 + 20 11PY 0.25279 0.00000 0.00000 0.20251 0.00000 + 21 11PZ 0.00000 -0.05474 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00270 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00467 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00114 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00198 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00167 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00289 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.76588 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.31267 0.00000 0.00000 + 39 15F-1 0.47974 0.00000 0.00000 -0.60992 0.00000 + 40 15F+2 0.00000 0.98875 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 1.21097 0.00000 0.00000 + 43 15F-3 0.61935 0.00000 0.00000 -0.78740 0.00000 + 44 16F 0 0.00000 -0.40968 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 -0.16725 0.00000 0.00000 + 46 16F-1 -0.25843 0.00000 0.00000 0.32487 0.00000 + 47 16F+2 0.00000 -0.52890 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 -0.64776 0.00000 0.00000 + 50 16F-3 -0.33363 0.00000 0.00000 0.41941 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08165 + 2 2S -0.29447 1.06566 + 3 3S 0.05250 -0.19631 0.38266 + 4 4S -0.01315 0.04318 0.05033 0.01155 + 5 5S 0.03012 -0.11430 0.23967 0.03214 0.15019 + 6 6S 0.00061 -0.00209 0.00279 0.00032 0.00174 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.00003 0.00012 -0.00084 -0.00013 -0.00053 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00005 0.00020 -0.00145 -0.00023 -0.00091 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00012 0.00044 -0.00018 0.00000 -0.00011 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 -0.00021 0.00077 -0.00030 0.00000 -0.00018 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00019 0.00073 -0.00129 -0.00016 -0.00081 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.00034 0.00126 -0.00223 -0.00029 -0.00140 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 1.00488 + 8 7PY 0.00000 0.00000 1.00466 + 9 7PZ 0.00000 0.00000 0.00000 1.00488 + 10 8PX 0.00000 -0.15446 0.00000 0.00000 0.34949 + 11 8PY 0.00000 0.00000 -0.13841 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.15446 0.00000 + 13 9PX 0.00000 0.00415 0.00000 0.00000 0.13438 + 14 9PY 0.00000 0.00000 0.00255 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00415 0.00000 + 16 10PX 0.00000 -0.08114 0.00000 0.00000 0.19786 + 17 10PY 0.00000 0.00000 -0.08944 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.08114 0.00000 + 19 11PX 0.00000 -0.00187 0.00000 0.00000 0.00249 + 20 11PY 0.00000 0.00000 -0.00630 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00187 0.00000 + 22 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.00002 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 -0.00158 0.00000 + 38 15F+1 0.00000 -0.00065 0.00000 0.00000 0.00166 + 39 15F-1 0.00000 0.00000 -0.00071 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 -0.00204 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 -0.00250 0.00000 0.00000 0.00641 + 43 15F-3 0.00000 0.00000 -0.00092 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 -0.00135 0.00000 + 45 16F+1 0.00000 -0.00055 0.00000 0.00000 0.00121 + 46 16F-1 0.00000 0.00000 -0.00089 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 -0.00174 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 -0.00213 0.00000 0.00000 0.00470 + 50 16F-3 0.00000 0.00000 -0.00115 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.30131 + 12 8PZ 0.00000 0.34949 + 13 9PX 0.00000 0.00000 0.05598 + 14 9PY 0.12391 0.00000 0.00000 0.05471 + 15 9PZ 0.00000 0.13438 0.00000 0.00000 0.05598 + 16 10PX 0.00000 0.00000 0.07651 0.00000 0.00000 + 17 10PY 0.20600 0.00000 0.00000 0.08504 0.00000 + 18 10PZ 0.00000 0.19786 0.00000 0.00000 0.07651 + 19 11PX 0.00000 0.00000 0.00091 0.00000 0.00000 + 20 11PY 0.01292 0.00000 0.00000 0.00529 0.00000 + 21 11PZ 0.00000 0.00249 0.00000 0.00000 0.00091 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00406 0.00000 0.00000 0.00157 + 38 15F+1 0.00000 0.00000 0.00064 0.00000 0.00000 + 39 15F-1 0.00198 0.00000 0.00000 0.00082 0.00000 + 40 15F+2 0.00000 0.00524 0.00000 0.00000 0.00203 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00249 0.00000 0.00000 + 43 15F-3 0.00255 0.00000 0.00000 0.00107 0.00000 + 44 16F 0 0.00000 0.00297 0.00000 0.00000 0.00114 + 45 16F+1 0.00000 0.00000 0.00047 0.00000 0.00000 + 46 16F-1 0.00177 0.00000 0.00000 0.00072 0.00000 + 47 16F+2 0.00000 0.00383 0.00000 0.00000 0.00147 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00180 0.00000 0.00000 + 50 16F-3 0.00228 0.00000 0.00000 0.00093 0.00000 + 16 17 18 19 20 + 16 10PX 0.11206 + 17 10PY 0.00000 0.14087 + 18 10PZ 0.00000 0.00000 0.11206 + 19 11PX 0.00141 0.00000 0.00000 0.00002 + 20 11PY 0.00000 0.00883 0.00000 0.00000 0.00055 + 21 11PZ 0.00000 0.00000 0.00141 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00230 0.00000 0.00000 + 38 15F+1 0.00094 0.00000 0.00000 0.00001 0.00000 + 39 15F-1 0.00000 0.00135 0.00000 0.00000 0.00008 + 40 15F+2 0.00000 0.00000 0.00297 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00363 0.00000 0.00000 0.00005 0.00000 + 43 15F-3 0.00000 0.00175 0.00000 0.00000 0.00011 + 44 16F 0 0.00000 0.00000 0.00168 0.00000 0.00000 + 45 16F+1 0.00069 0.00000 0.00000 0.00001 0.00000 + 46 16F-1 0.00000 0.00121 0.00000 0.00000 0.00008 + 47 16F+2 0.00000 0.00000 0.00217 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00266 0.00000 0.00000 0.00003 0.00000 + 50 16F-3 0.00000 0.00156 0.00000 0.00000 0.00010 + 21 22 23 24 25 + 21 11PZ 0.00002 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00003 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00004 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00003 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00005 + 38 15F+1 0.00000 0.00000 0.00001 + 39 15F-1 0.00000 0.00000 0.00000 0.00001 + 40 15F+2 0.00000 0.00006 0.00000 0.00000 0.00008 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00003 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 44 16F 0 0.00000 0.00003 0.00000 0.00000 0.00004 + 45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 47 16F+2 0.00000 0.00004 0.00000 0.00000 0.00006 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00012 + 43 15F-3 0.00000 0.00000 0.00002 + 44 16F 0 0.00000 0.00000 0.00000 0.00003 + 45 16F+1 0.00000 0.00002 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00003 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00009 0.00000 0.00000 0.00002 + 50 16F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00001 + 47 16F+2 0.00000 0.00004 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00006 + 50 16F-3 0.00001 0.00000 0.00000 0.00000 0.00002 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08165 + 2 2S -0.29447 1.06566 + 3 3S 0.05250 -0.19631 0.38266 + 4 4S -0.01315 0.04318 0.05033 0.01155 + 5 5S 0.03012 -0.11430 0.23967 0.03214 0.15019 + 6 6S 0.00061 -0.00209 0.00279 0.00032 0.00174 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.00003 0.00012 -0.00084 -0.00013 -0.00053 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00005 0.00020 -0.00145 -0.00023 -0.00091 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00012 0.00044 -0.00018 0.00000 -0.00011 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 -0.00021 0.00077 -0.00030 0.00000 -0.00018 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00019 0.00073 -0.00129 -0.00016 -0.00081 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.00034 0.00126 -0.00223 -0.00029 -0.00140 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.94192 + 8 7PY 0.00000 0.00000 1.00466 + 9 7PZ 0.00000 0.00000 0.00000 0.94192 + 10 8PX 0.00000 -0.00613 0.00000 0.00000 0.00004 + 11 8PY 0.00000 0.00000 -0.13841 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.00613 0.00000 + 13 9PX 0.00000 0.06136 0.00000 0.00000 -0.00040 + 14 9PY 0.00000 0.00000 0.00255 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.06136 0.00000 + 16 10PX 0.00000 0.00286 0.00000 0.00000 -0.00002 + 17 10PY 0.00000 0.00000 -0.08944 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00286 0.00000 + 19 11PX 0.00000 -0.00081 0.00000 0.00000 0.00001 + 20 11PY 0.00000 0.00000 -0.00630 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00081 0.00000 + 22 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.00002 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00014 0.00000 + 38 15F+1 0.00000 0.00006 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 -0.00071 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00018 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00022 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 -0.00092 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 -0.00009 0.00000 + 45 16F+1 0.00000 -0.00004 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 -0.00089 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 -0.00011 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 -0.00014 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 -0.00115 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.30131 + 12 8PZ 0.00000 0.00004 + 13 9PX 0.00000 0.00000 0.00400 + 14 9PY 0.12391 0.00000 0.00000 0.05471 + 15 9PZ 0.00000 -0.00040 0.00000 0.00000 0.00400 + 16 10PX 0.00000 0.00000 0.00019 0.00000 0.00000 + 17 10PY 0.20600 0.00000 0.00000 0.08504 0.00000 + 18 10PZ 0.00000 -0.00002 0.00000 0.00000 0.00019 + 19 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 20 11PY 0.01292 0.00000 0.00000 0.00529 0.00000 + 21 11PZ 0.00000 0.00001 0.00000 0.00000 -0.00005 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00198 0.00000 0.00000 0.00082 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 43 15F-3 0.00255 0.00000 0.00000 0.00107 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00177 0.00000 0.00000 0.00072 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 50 16F-3 0.00228 0.00000 0.00000 0.00093 0.00000 + 16 17 18 19 20 + 16 10PX 0.00001 + 17 10PY 0.00000 0.14087 + 18 10PZ 0.00000 0.00000 0.00001 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00883 0.00000 0.00000 0.00055 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00135 0.00000 0.00000 0.00008 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00175 0.00000 0.00000 0.00011 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00121 0.00000 0.00000 0.00008 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00156 0.00000 0.00000 0.00010 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00001 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00002 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00001 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00001 0.00000 0.00000 0.00000 0.00002 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16330 + 2 2S -0.15792 2.13132 + 3 3S -0.00411 -0.05725 0.76532 + 4 4S -0.00353 0.06237 0.07096 0.02311 + 5 5S 0.00221 -0.05888 0.41057 0.03806 0.30039 + 6 6S 0.00002 -0.00054 0.00313 0.00021 0.00293 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00004 + 7 7PX 0.00000 1.94680 + 8 7PY 0.00000 0.00000 2.00932 + 9 7PZ 0.00000 0.00000 0.00000 1.94680 + 10 8PX 0.00000 -0.02427 0.00000 0.00000 0.34953 + 11 8PY 0.00000 0.00000 -0.04184 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.02427 0.00000 + 13 9PX 0.00000 0.02994 0.00000 0.00000 0.09819 + 14 9PY 0.00000 0.00000 0.00233 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.02994 0.00000 + 16 10PX 0.00000 -0.00442 0.00000 0.00000 0.14024 + 17 10PY 0.00000 0.00000 -0.01010 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.00442 0.00000 + 19 11PX 0.00000 -0.00004 0.00000 0.00000 0.00068 + 20 11PY 0.00000 0.00000 -0.00018 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.60262 + 12 8PZ 0.00000 0.34953 + 13 9PX 0.00000 0.00000 0.05998 + 14 9PY 0.18162 0.00000 0.00000 0.10942 + 15 9PZ 0.00000 0.09819 0.00000 0.00000 0.05998 + 16 10PX 0.00000 0.00000 0.02428 0.00000 0.00000 + 17 10PY 0.29205 0.00000 0.00000 0.05384 0.00000 + 18 10PZ 0.00000 0.14024 0.00000 0.00000 0.02428 + 19 11PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 20 11PY 0.00708 0.00000 0.00000 0.00098 0.00000 + 21 11PZ 0.00000 0.00068 0.00000 0.00000 0.00008 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.11207 + 17 10PY 0.00000 0.28175 + 18 10PZ 0.00000 0.00000 0.11207 + 19 11PX 0.00095 0.00000 0.00000 0.00002 + 20 11PY 0.00000 0.01200 0.00000 0.00000 0.00111 + 21 11PZ 0.00000 0.00000 0.00095 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00002 + 22 12D 0 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00001 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00003 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00005 + 38 15F+1 0.00000 0.00000 0.00001 + 39 15F-1 0.00000 0.00000 0.00000 0.00003 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00008 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00004 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00012 + 43 15F-3 0.00000 0.00000 0.00004 + 44 16F 0 0.00000 0.00000 0.00000 0.00003 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00005 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00002 + 47 16F+2 0.00000 0.00004 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00006 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00003 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 1.99997 0.99999 0.99999 0.00000 + 2 2S 1.91909 0.95954 0.95954 0.00000 + 3 3S 1.18861 0.59431 0.59431 0.00000 + 4 4S 0.19118 0.09559 0.09559 0.00000 + 5 5S 0.69527 0.34764 0.34764 0.00000 + 6 6S 0.00579 0.00289 0.00289 0.00000 + 7 7PX 1.94802 0.97883 0.96919 0.00964 + 8 7PY 1.95953 0.97977 0.97977 0.00000 + 9 7PZ 1.94802 0.97883 0.96919 0.00964 + 10 8PX 0.56438 0.56557 -0.00119 0.56676 + 11 8PY 1.04153 0.52077 0.52077 0.00000 + 12 8PZ 0.56438 0.56557 -0.00119 0.56676 + 13 9PX 0.21247 0.18067 0.03180 0.14886 + 14 9PY 0.34820 0.17410 0.17410 0.00000 + 15 9PZ 0.21247 0.18067 0.03180 0.14886 + 16 10PX 0.27313 0.27292 0.00021 0.27270 + 17 10PY 0.62955 0.31477 0.31477 0.00000 + 18 10PZ 0.27313 0.27292 0.00021 0.27270 + 19 11PX 0.00170 0.00171 -0.00002 0.00173 + 20 11PY 0.02099 0.01049 0.01049 0.00000 + 21 11PZ 0.00170 0.00171 -0.00002 0.00173 + 22 12D 0 0.00001 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00002 0.00001 0.00001 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00001 0.00001 0.00001 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00004 0.00002 0.00002 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00007 0.00007 0.00000 0.00007 + 38 15F+1 0.00001 0.00001 0.00000 0.00001 + 39 15F-1 0.00004 0.00002 0.00002 0.00000 + 40 15F+2 0.00011 0.00011 0.00000 0.00011 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00017 0.00017 0.00000 0.00017 + 43 15F-3 0.00007 0.00003 0.00003 0.00000 + 44 16F 0 0.00005 0.00005 0.00000 0.00005 + 45 16F+1 0.00001 0.00001 0.00000 0.00001 + 46 16F-1 0.00004 0.00002 0.00002 0.00000 + 47 16F+2 0.00008 0.00008 0.00000 0.00008 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00012 0.00012 0.00000 0.00012 + 50 16F-3 0.00006 0.00003 0.00003 0.00000 + Condensed to atoms (all electrons): + 1 + 1 S 16.000000 + Atomic-Atomic Spin Densities. + 1 + 1 S 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 2.000000 + Electronic spatial extent (au): = 29.2412 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1547 YY= -15.0210 ZZ= -12.1547 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9554 YY= -1.9109 ZZ= 0.9554 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.1959 YYYY= -23.0476 ZZZZ= -15.1959 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.3760 XXZZ= -5.0653 YYZZ= -6.3760 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-9.468599000486D+02 KE= 3.974912324562D+02 + Symmetry AG KE= 2.847436547726D+02 + Symmetry B1G KE= 2.916395777765D-37 + Symmetry B2G KE=-2.891704478587D-54 + Symmetry B3G KE= 2.916395777766D-37 + Symmetry AU KE= 5.078560169010D-36 + Symmetry B1U KE= 3.700552934923D+01 + Symmetry B2U KE= 3.873651898517D+01 + Symmetry B3U KE= 3.700552934923D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -92.014175 121.181688 + 2 (A1G)--O -9.013983 18.722003 + 3 (T1U)--O -6.705565 17.625871 + 4 (T1U)--O -6.705565 17.575708 + 5 (T1U)--O -6.685595 17.575708 + 6 (A1G)--O -0.985482 2.468136 + 7 O -0.481065 1.742389 + 8 O -0.481065 1.854113 + 9 O -0.423489 1.854113 + 10 V 0.091914 0.181966 + 11 V 0.091914 0.181966 + 12 V 0.099475 0.208983 + 13 V 0.099939 0.333723 + 14 V 0.241652 0.385316 + 15 (T2G)--V 0.241652 0.385316 + 16 (T2G)--V 0.257856 0.383603 + 17 (T2G)--V 0.257856 0.383603 + 18 V 0.262024 0.383792 + 19 V 0.513363 1.294703 + 20 V 0.513363 1.294703 + 21 V 0.542424 1.367563 + 22 V 0.669678 1.286488 + 23 (T2G)--V 0.669678 1.286488 + 24 (T2G)--V 0.702749 1.286514 + 25 (T2G)--V 0.702749 1.286514 + 26 V 0.711425 1.314001 + 27 V 0.726810 2.364654 + 28 V 0.817724 0.931731 + 29 V 0.817724 0.931731 + 30 (A2U)--V 0.834723 0.931208 + 31 V 0.834723 0.931208 + 32 V 0.844781 0.930701 + 33 V 0.844781 0.930701 + 34 V 0.848033 0.930614 + 35 V 1.955905 3.417623 + 36 (T2G)--V 1.955905 3.417623 + 37 (T2G)--V 1.989873 3.419309 + 38 (T2G)--V 1.989873 3.419309 + 39 V 2.001183 3.419172 + 40 V 2.276036 2.972713 + 41 V 2.276036 2.972713 + 42 V 2.288991 7.631809 + 43 V 2.288991 7.631809 + 44 V 2.306374 2.973236 + 45 (A2U)--V 2.306374 2.973236 + 46 V 2.324891 5.925676 + 47 V 2.324891 3.084341 + 48 V 2.325466 3.084341 + 49 V 2.337688 4.752244 + 50 (A1G)--V 4.082441 12.164687 + Total kinetic energy from orbitals= 4.011994579992D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.978875 -3.957751 1.978875 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9578 -162.264 -57.900 -54.125 0.0000 1.0000 0.0000 + 1 S(33) Bbb 1.9789 81.132 28.950 27.063 0.0000 0.0000 1.0000 + Bcc 1.9789 81.132 28.950 27.063 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:07:56 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\S1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpri + nt\\G2\\0,3\S\\Version=ES64L-G09RevD.01\HF=-397.504005\MP2=-397.663665 + 9\MP3=-397.6826664\PUHF=-397.504005\PMP2-0=-397.6636659\MP4SDQ=-397.68 + 39942\CCSD=-397.683559\CCSD(T)=-397.689418\RMSD=7.368e-10\PG=OH [O(S1) + ]\\@ + + + IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN + THE WASTEBASKET FOR THE DIRECTIONS. + Job cpu time: 0 days 0 hours 3 minutes 2.5 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:07:56 2019. diff --git a/G09/Small_core/Atoms/avtz/Si.g09_zmat b/G09/Small_core/Atoms/avtz/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Small_core/Atoms/avtz/Si.inp b/G09/Small_core/Atoms/avtz/Si.inp new file mode 100644 index 0000000..5e7f20c --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Si.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Small_core/Atoms/avtz/Si.out b/G09/Small_core/Atoms/avtz/Si.out new file mode 100644 index 0000000..d7f83b4 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/Si.out @@ -0,0 +1,2226 @@ + Entering Gaussian System, Link 0=g09 + Input=Si.inp + Output=Si.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34696.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34697. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:07:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 28 + AtmWgt= 27.9769284 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 14.0000000 + Leave Link 101 at Fri Apr 5 16:07:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Si(3) + Framework group OH[O(Si)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Fri Apr 5 16:07:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.3300000000D-01 0.1000000000D+01 + Atom Si1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.2370000000D-01 0.1000000000D+01 + Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.5560000000D-01 0.1000000000D+01 + Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.3360000000D+00 0.1000000000D+01 + Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.1250000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 symmetry adapted cartesian basis functions of B1U symmetry. + There are 11 symmetry adapted cartesian basis functions of B2U symmetry. + There are 11 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 50 basis functions, 115 primitive gaussians, 59 cartesian basis functions + 8 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:07:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 4.12D-02 NBF= 12 3 3 3 2 9 9 9 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 + Leave Link 302 at Fri Apr 5 16:07:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:07:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.37D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -288.450936267127 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) + (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) + (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) + (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) + (T1U) (A1G) + Leave Link 401 at Fri Apr 5 16:07:58 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2828317. + IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 + LenX= 33302248 LenY= 33298326 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -288.837639910175 + DIIS: error= 6.04D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -288.837639910175 IErMin= 1 ErrMin= 6.04D-02 + ErrMax= 6.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-02 BMatP= 6.34D-02 + IDIUse=3 WtCom= 3.96D-01 WtEn= 6.04D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.079 Goal= None Shift= 0.000 + GapD= 0.079 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=3.43D-03 MaxDP=6.72D-02 OVMax= 6.79D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.841052533865 Delta-E= -0.003412623690 Rises=F Damp=T + DIIS: error= 4.48D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -288.841052533865 IErMin= 2 ErrMin= 4.48D-02 + ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-02 BMatP= 6.34D-02 + IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 + Coeff-Com: -0.244D+01 0.344D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.134D+01 0.234D+01 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=4.92D-03 MaxDP=9.54D-02 DE=-3.41D-03 OVMax= 1.91D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.838035332730 Delta-E= 0.003017201135 Rises=F Damp=F + DIIS: error= 1.46D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -288.841052533865 IErMin= 3 ErrMin= 1.46D-02 + ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-03 BMatP= 3.40D-02 + IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 + Coeff-Com: -0.129D+01 0.176D+01 0.536D+00 + Coeff-En: 0.000D+00 0.610D+00 0.390D+00 + Coeff: -0.110D+01 0.159D+01 0.515D+00 + Gap= 0.065 Goal= None Shift= 0.000 + RMSDP=3.00D-03 MaxDP=6.17D-02 DE= 3.02D-03 OVMax= 1.02D-01 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.850062827469 Delta-E= -0.012027494739 Rises=F Damp=F + DIIS: error= 5.82D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -288.850062827469 IErMin= 4 ErrMin= 5.82D-03 + ErrMax= 5.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-04 BMatP= 3.80D-03 + IDIUse=3 WtCom= 9.42D-01 WtEn= 5.82D-02 + Coeff-Com: -0.495D+00 0.667D+00-0.176D+00 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.466D+00 0.628D+00-0.166D+00 0.100D+01 + Gap= 0.065 Goal= None Shift= 0.000 + RMSDP=1.25D-03 MaxDP=2.62D-02 DE=-1.20D-02 OVMax= 4.35D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852043318429 Delta-E= -0.001980490960 Rises=F Damp=F + DIIS: error= 2.13D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -288.852043318429 IErMin= 5 ErrMin= 2.13D-03 + ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 5.98D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 + Coeff-Com: -0.204D+00 0.272D+00 0.157D+00-0.740D+00 0.152D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.200D+00 0.267D+00 0.154D+00-0.724D+00 0.150D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=3.30D-04 MaxDP=6.99D-03 DE=-1.98D-03 OVMax= 1.17D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852271210648 Delta-E= -0.000227892219 Rises=F Damp=F + DIIS: error= 1.12D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -288.852271210648 IErMin= 6 ErrMin= 1.12D-03 + ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 8.28D-05 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 + Coeff-Com: -0.381D-01 0.525D-01 0.411D-02-0.215D+00 0.940D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.377D-01 0.519D-01 0.407D-02-0.213D+00 0.929D-01 0.110D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=3.43D-04 MaxDP=7.41D-03 DE=-2.28D-04 OVMax= 1.17D-02 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852355945748 Delta-E= -0.000084735100 Rises=F Damp=F + DIIS: error= 1.54D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -288.852355945748 IErMin= 7 ErrMin= 1.54D-04 + ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-07 BMatP= 2.11D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 + Coeff-Com: -0.120D-02 0.204D-02-0.478D-02-0.118D-01-0.939D-01 0.188D+00 + Coeff-Com: 0.922D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.119D-02 0.204D-02-0.477D-02-0.118D-01-0.938D-01 0.187D+00 + Coeff: 0.922D+00 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=4.92D-05 MaxDP=1.03D-03 DE=-8.47D-05 OVMax= 1.79D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852357448265 Delta-E= -0.000001502518 Rises=F Damp=F + DIIS: error= 6.85D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -288.852357448265 IErMin= 8 ErrMin= 6.85D-06 + ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 4.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-04-0.527D-04 0.219D-03-0.209D-02 0.145D-01 0.260D-01 + Coeff-Com: -0.305D+00 0.127D+01 + Coeff: 0.150D-04-0.527D-04 0.219D-03-0.209D-02 0.145D-01 0.260D-01 + Coeff: -0.305D+00 0.127D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=3.24D-06 MaxDP=8.46D-05 DE=-1.50D-06 OVMax= 7.75D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852357452012 Delta-E= -0.000000003746 Rises=F Damp=F + DIIS: error= 4.08D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -288.852357452012 IErMin= 9 ErrMin= 4.08D-07 + ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.685D-07 0.234D-05 0.103D-04 0.350D-03-0.176D-02-0.671D-02 + Coeff-Com: 0.526D-01-0.208D+00 0.116D+01 + Coeff: -0.685D-07 0.234D-05 0.103D-04 0.350D-03-0.176D-02-0.671D-02 + Coeff: 0.526D-01-0.208D+00 0.116D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=4.09D-06 DE=-3.75D-09 OVMax= 3.58D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852357452023 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 3.34D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -288.852357452023 IErMin=10 ErrMin= 3.34D-08 + ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 4.05D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.750D-07-0.154D-06-0.164D-05-0.274D-04 0.175D-03 0.611D-03 + Coeff-Com: -0.515D-02 0.184D-01-0.138D+00 0.112D+01 + Coeff: -0.750D-07-0.154D-06-0.164D-05-0.274D-04 0.175D-03 0.611D-03 + Coeff: -0.515D-02 0.184D-01-0.138D+00 0.112D+01 + Gap= 0.066 Goal= None Shift= 0.000 + RMSDP=7.93D-09 MaxDP=1.53D-07 DE=-1.14D-11 OVMax= 1.67D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -288.852357452 A.U. after 10 cycles + NFock= 10 Conv=0.79D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.888438046087D+02 PE=-6.893877230563D+02 EE= 1.116915609955D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 16:07:59 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.37D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.42D-06 + Largest core mixing into a valence orbital is 3.30D-06 + Largest valence mixing into a core orbital is 7.79D-06 + Largest core mixing into a valence orbital is 3.61D-06 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 8 NBE= 6 NFC= 1 NFV= 0 + NROrb= 49 NOA= 7 NOB= 5 NVA= 42 NVB= 44 + Singles contribution to E2= -0.2491248401D-02 + Leave Link 801 at Fri Apr 5 16:08:00 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33266539 + LASXX= 46975 LTotXX= 46975 LenRXX= 46975 + LTotAB= 52186 MaxLAS= 607110 LenRXY= 607110 + NonZer= 658560 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2095877 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33266539 + LASXX= 34791 LTotXX= 34791 LenRXX= 433650 + LTotAB= 27985 MaxLAS= 433650 LenRXY= 27985 + NonZer= 470400 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1772355 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7530755882D-02 E2= -0.1832383959D-01 + alpha-beta T2 = 0.3461635722D-01 E2= -0.8654851805D-01 + beta-beta T2 = 0.7145390397D-03 E2= -0.8006449287D-02 + ANorm= 0.1022443829D+01 + E2 = -0.1153700553D+00 EUMP2 = -0.28896772750735D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.28885235745D+03 E(PMP2)= -0.28896772751D+03 + Leave Link 804 at Fri Apr 5 16:08:02 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.16747788D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0788533D-02 conv= 1.00D-05. + RLE energy= -0.1131012606 + E3= -0.14478378D-01 EROMP3= -0.28898220589D+03 + E4(SDQ)= -0.29321570D-02 ROMP4(SDQ)= -0.28898513804D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11305399 E(Corr)= -288.96541144 + NORM(A)= 0.10207753D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.4568584D-01 conv= 1.00D-05. + RLE energy= -0.1151748136 + DE(Corr)= -0.12703161 E(CORR)= -288.97938906 Delta=-1.40D-02 + NORM(A)= 0.10222181D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.3015375D-01 conv= 1.00D-05. + RLE energy= -0.1332051489 + DE(Corr)= -0.12761839 E(CORR)= -288.97997585 Delta=-5.87D-04 + NORM(A)= 0.10382656D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.4232700D-02 conv= 1.00D-05. + RLE energy= -0.1344098813 + DE(Corr)= -0.13265118 E(CORR)= -288.98500863 Delta=-5.03D-03 + NORM(A)= 0.10404428D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.3495639D-02 conv= 1.00D-05. + RLE energy= -0.1320459948 + DE(Corr)= -0.13324718 E(CORR)= -288.98560463 Delta=-5.96D-04 + NORM(A)= 0.10378670D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.9500819D-03 conv= 1.00D-05. + RLE energy= -0.1328488781 + DE(Corr)= -0.13259953 E(CORR)= -288.98495698 Delta= 6.48D-04 + NORM(A)= 0.10387897D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.1593649D-04 conv= 1.00D-05. + RLE energy= -0.1328158258 + DE(Corr)= -0.13283070 E(CORR)= -288.98518815 Delta=-2.31D-04 + NORM(A)= 0.10387458D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 9.0628486D-05 conv= 1.00D-05. + RLE energy= -0.1328229088 + DE(Corr)= -0.13282040 E(CORR)= -288.98517786 Delta= 1.03D-05 + NORM(A)= 0.10387547D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.8884457D-05 conv= 1.00D-05. + RLE energy= -0.1328225535 + DE(Corr)= -0.13282261 E(CORR)= -288.98518006 Delta=-2.20D-06 + NORM(A)= 0.10387545D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.8917430D-06 conv= 1.00D-05. + RLE energy= -0.1328225589 + DE(Corr)= -0.13282256 E(CORR)= -288.98518001 Delta= 4.56D-08 + NORM(A)= 0.10387545D+01 + CI/CC converged in 10 iterations to DelEn= 4.56D-08 Conv= 1.00D-07 ErrA1= 4.89D-06 Conv= 1.00D-05 + Largest amplitude= 7.41D-02 + Time for triples= 165.56 seconds. + T4(CCSD)= -0.38565303D-02 + T5(CCSD)= 0.33582551D-04 + CCSD(T)= -0.28898900296D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:24:09 2019, MaxMem= 33554432 cpu: 171.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) + Virtual (?B) (?A) (?B) (?B) (?B) (?A) (?C) (?C) (?C) (?A) + (?B) (?B) (?A) (?C) (?C) (?A) (?C) (?B) (?A) (?B) + (?B) (?B) (?B) (A2U) (?B) (?B) (?A) (T2G) (T2G) + (?A) (T2G) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) + (T1U) (T1U) (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -68.81833 -6.16307 -4.26961 -4.26961 -4.26044 + Alpha occ. eigenvalues -- -0.61889 -0.29721 -0.29721 + Alpha virt. eigenvalues -- -0.01684 0.06605 0.07075 0.07075 0.08056 + Alpha virt. eigenvalues -- 0.14812 0.14812 0.15027 0.15027 0.15111 + Alpha virt. eigenvalues -- 0.43439 0.43439 0.44015 0.44015 0.44455 + Alpha virt. eigenvalues -- 0.44455 0.44825 0.45752 0.46280 0.48556 + Alpha virt. eigenvalues -- 0.48580 0.48580 0.48893 0.48893 0.49523 + Alpha virt. eigenvalues -- 0.49523 1.26954 1.27227 1.27227 1.28079 + Alpha virt. eigenvalues -- 1.28079 1.41961 1.42147 1.42147 1.42705 + Alpha virt. eigenvalues -- 1.42705 1.43637 1.43637 2.49839 2.49839 + Alpha virt. eigenvalues -- 2.49909 2.54240 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -68.81833 -6.16307 -4.26961 -4.26961 -4.26044 + 1 1 Si 1S 1.00208 -0.26729 0.00000 0.00000 0.00000 + 2 2S -0.00731 1.00571 0.00000 0.00000 0.00000 + 3 3S 0.00063 -0.01038 0.00000 0.00000 0.00000 + 4 4S -0.00108 0.04775 0.00000 0.00000 0.00000 + 5 5S -0.00029 0.00351 0.00000 0.00000 0.00000 + 6 6S 0.00009 -0.00091 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.92169 + 8 7PY 0.00000 0.00000 0.00000 0.92169 0.00000 + 9 7PZ 0.00000 0.00000 0.91927 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00389 + 11 8PY 0.00000 0.00000 0.00000 0.00389 0.00000 + 12 8PZ 0.00000 0.00000 0.00347 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.13125 + 14 9PY 0.00000 0.00000 0.00000 0.13125 0.00000 + 15 9PZ 0.00000 0.00000 0.13514 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00024 + 17 10PY 0.00000 0.00000 0.00000 0.00024 0.00000 + 18 10PZ 0.00000 0.00000 0.00036 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 20 11PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 21 11PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 + 22 12D 0 0.00000 -0.00059 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00001 0.00075 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00019 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00033 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00027 + 39 15F-1 0.00000 0.00000 0.00000 0.00027 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 -0.00020 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00016 + 46 16F-1 0.00000 0.00000 0.00000 -0.00016 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O V V + Eigenvalues -- -0.61889 -0.29721 -0.29721 -0.01684 0.06605 + 1 1 Si 1S 0.06852 0.00000 0.00000 0.00000 -0.01599 + 2 2S -0.27009 0.00000 0.00000 0.00000 0.14829 + 3 3S 0.59943 0.00000 0.00000 0.00000 0.03944 + 4 4S 0.09484 0.00000 0.00000 0.00000 -0.04490 + 5 5S 0.38885 0.00000 0.00000 0.00000 -1.55364 + 6 6S 0.00452 0.00000 0.00000 0.00000 1.99605 + 7 7PX 0.00000 -0.19303 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.19303 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.13777 0.00000 + 10 8PX 0.00000 0.54771 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.54771 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.34650 0.00000 + 13 9PX 0.00000 0.06104 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.06104 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.03574 0.00000 + 16 10PX 0.00000 0.50578 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.50578 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.42488 0.00000 + 19 11PX 0.00000 0.02629 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.02629 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.42223 0.00000 + 22 12D 0 -0.00437 0.00000 0.00000 0.00000 -0.01440 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00072 0.00000 0.00000 0.00000 0.00056 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00465 0.00000 0.00000 0.00000 0.05957 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00266 0.00000 + 38 15F+1 0.00000 0.00008 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.01005 0.00000 + 45 16F+1 0.00000 -0.00008 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.07075 0.07075 0.08056 0.14812 0.14812 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00105 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.01299 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.00927 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00656 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.09657 0.00000 + 6 6S 0.00000 0.00000 0.00000 -0.10779 0.00000 + 7 7PX 0.05688 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.05688 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.11011 0.00000 0.00000 + 10 8PX -0.06321 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.06321 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.17676 0.00000 0.00000 + 13 9PX -0.03186 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -0.03186 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -0.04449 0.00000 0.00000 + 16 10PX -0.60837 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -0.60837 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 -0.85498 0.00000 0.00000 + 19 11PX 1.27070 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 1.27070 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 1.21249 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.10808 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.10374 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.08290 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.08461 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 1.04961 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 1.04795 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 -0.00497 0.00000 0.00000 + 38 15F+1 -0.00314 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 -0.00314 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00019 0.00000 0.00000 + 45 16F+1 0.00420 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00420 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.15027 0.15027 0.15111 0.43439 0.43439 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.15111 + 8 7PY 0.00000 0.00000 0.00000 0.15111 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -1.30320 + 11 8PY 0.00000 0.00000 0.00000 -1.30320 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 -0.00622 + 14 9PY 0.00000 0.00000 0.00000 -0.00622 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 1.66975 + 17 10PY 0.00000 0.00000 0.00000 1.66975 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.62219 + 20 11PY 0.00000 0.00000 0.00000 -0.62219 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 -0.10374 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.08929 0.00000 0.00000 + 26 12D-2 0.00000 -0.08929 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.08461 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.08980 0.00000 0.00000 + 31 13D-2 0.00000 0.08980 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 1.04795 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 1.03796 0.00000 0.00000 + 36 14D-2 0.00000 1.03796 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.03290 + 39 15F-1 0.00000 0.00000 0.00000 -0.03290 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.20216 + 46 16F-1 0.00000 0.00000 0.00000 0.20216 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.44015 0.44015 0.44455 0.44455 0.44825 + 1 1 Si 1S -0.01716 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.03763 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.42805 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.05828 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.75397 0.00000 0.00000 0.00000 0.00000 + 6 6S -0.32667 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 1.18961 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 1.20902 0.00000 0.00000 + 24 12D-1 0.00000 1.20902 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 1.20475 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 1.20475 + 27 13D 0 0.08465 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.09251 0.00000 0.00000 + 29 13D-1 0.00000 0.09251 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.09769 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.09769 + 32 14D 0 -0.73720 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 -0.75499 0.00000 0.00000 + 34 14D-1 0.00000 -0.75499 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -0.76826 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.76826 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.45752 0.46280 0.48556 0.48580 0.48580 + 1 1 Si 1S 0.00000 -0.08438 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.20046 0.00000 0.00000 0.00000 + 3 3S 0.00000 -2.13208 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.26450 0.00000 0.00000 0.00000 + 5 5S 0.00000 3.77616 0.00000 0.00000 0.00000 + 6 6S 0.00000 -1.69919 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.02844 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 -0.02844 + 9 7PZ 0.16849 0.00000 -0.04316 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.24504 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.24504 + 12 8PZ -1.34683 0.00000 0.35672 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00111 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00111 + 15 9PZ -0.00394 0.00000 0.00034 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 -0.31199 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.31199 + 18 10PZ 1.55750 0.00000 -0.42462 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.11349 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.11349 + 21 11PZ -0.58597 0.00000 0.15504 0.00000 0.00000 + 22 12D 0 0.00000 -0.22392 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.03891 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.14056 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 -0.04576 0.00000 -0.12421 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 -0.12797 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.12797 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.28340 0.00000 1.03380 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 1.05277 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 1.05277 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V (A2U)--V V V V + Eigenvalues -- 0.48893 0.48893 0.49523 0.49523 1.26954 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00134 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00599 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.04039 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00039 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.06112 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.02452 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.15131 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 1.31526 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.42784 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 -0.13213 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 -0.13213 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 -0.13250 0.00000 + 43 15F-3 0.00000 0.00000 -0.13250 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 1.07214 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 1.07214 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 1.07233 0.00000 + 50 16F-3 0.00000 0.00000 1.07233 0.00000 0.00000 + 36 37 38 39 40 + (T2G)--V (T2G)--V V (T2G)--V V + Eigenvalues -- 1.27227 1.27227 1.28079 1.28079 1.41961 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00756 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00713 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01066 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00642 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -1.15336 0.00000 0.00000 0.00000 + 24 12D-1 -1.15336 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -1.15903 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 -1.15903 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 1.31520 0.00000 0.00000 0.00000 + 29 13D-1 1.31520 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 1.31448 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 1.31448 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.42813 0.00000 0.00000 0.00000 + 34 14D-1 0.42813 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.42887 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.42887 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 1.23055 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.61863 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V (A2U)--V V + Eigenvalues -- 1.42147 1.42147 1.42705 1.42705 1.43637 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00526 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00526 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX -0.00257 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.00257 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX -0.00861 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -0.00861 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00707 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00707 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX -0.00047 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 -0.00047 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 1.23060 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 1.23060 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 1.23061 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 1.23061 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 1.23057 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 -0.61859 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 -0.61859 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 -0.61837 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 -0.61837 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.61805 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- 1.43637 2.49839 2.49839 2.49909 2.54240 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00085 + 2 2S 0.00000 0.00000 0.00000 0.00000 2.53422 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.61782 + 4 4S 0.00000 0.00000 0.00000 0.00000 -3.74655 + 5 5S 0.00000 0.00000 0.00000 0.00000 -3.23099 + 6 6S 0.00000 0.00000 0.00000 0.00000 1.10451 + 7 7PX 0.00000 0.00000 0.00000 -0.84137 0.00000 + 8 7PY 0.00000 0.00000 -0.84137 0.00000 0.00000 + 9 7PZ 0.00000 -0.84564 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -1.39243 0.00000 + 11 8PY 0.00000 0.00000 -1.39243 0.00000 0.00000 + 12 8PZ 0.00000 -1.38155 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 1.68358 0.00000 + 14 9PY 0.00000 0.00000 1.68358 0.00000 0.00000 + 15 9PZ 0.00000 1.68371 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.70548 0.00000 + 17 10PY 0.00000 0.00000 0.70548 0.00000 0.00000 + 18 10PZ 0.00000 0.70101 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.22311 0.00000 + 20 11PY 0.00000 0.00000 -0.22311 0.00000 0.00000 + 21 11PZ 0.00000 -0.22214 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00271 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00146 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00251 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00750 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00618 0.00000 + 39 15F-1 0.00000 0.00000 0.00618 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 1.23057 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 -0.00366 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 -0.00302 0.00000 + 46 16F-1 0.00000 0.00000 -0.00302 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 -0.61805 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.08030 + 2 2S -0.29465 1.08445 + 3 3S 0.04448 -0.17235 0.35943 + 4 4S -0.00734 0.02242 0.05635 0.01128 + 5 5S 0.02541 -0.10149 0.23305 0.03705 0.15122 + 6 6S 0.00064 -0.00214 0.00272 0.00038 0.00175 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.00014 0.00059 -0.00262 -0.00044 -0.00170 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00014 0.00056 0.00042 0.00010 0.00028 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00037 0.00144 -0.00279 -0.00043 -0.00181 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.88677 + 8 7PY 0.00000 0.00000 0.88677 + 9 7PZ 0.00000 0.00000 0.00000 0.84506 + 10 8PX 0.00000 -0.10213 0.00000 0.00000 0.30000 + 11 8PY 0.00000 0.00000 -0.10213 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00319 0.00000 + 13 9PX 0.00000 0.10919 0.00000 0.00000 0.03394 + 14 9PY 0.00000 0.00000 0.10919 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.12423 0.00000 + 16 10PX 0.00000 -0.09741 0.00000 0.00000 0.27702 + 17 10PY 0.00000 0.00000 -0.09741 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00033 0.00000 + 19 11PX 0.00000 -0.00511 0.00000 0.00000 0.01440 + 20 11PY 0.00000 0.00000 -0.00511 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 + 22 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00030 0.00000 + 38 15F+1 0.00000 0.00023 0.00000 0.00000 0.00005 + 39 15F-1 0.00000 0.00000 0.00023 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 -0.00018 0.00000 + 45 16F+1 0.00000 -0.00013 0.00000 0.00000 -0.00005 + 46 16F-1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.30000 + 12 8PZ 0.00000 0.00001 + 13 9PX 0.00000 0.00000 0.02095 + 14 9PY 0.03394 0.00000 0.00000 0.02095 + 15 9PZ 0.00000 0.00047 0.00000 0.00000 0.01826 + 16 10PX 0.00000 0.00000 0.03090 0.00000 0.00000 + 17 10PY 0.27702 0.00000 0.00000 0.03090 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00005 + 19 11PX 0.00000 0.00000 0.00160 0.00000 0.00000 + 20 11PY 0.01440 0.00000 0.00000 0.00160 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00004 + 38 15F+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 39 15F-1 0.00005 0.00000 0.00000 0.00004 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00003 + 45 16F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 46 16F-1 -0.00005 0.00000 0.00000 -0.00003 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.25581 + 17 10PY 0.00000 0.25581 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.01330 0.00000 0.00000 0.00069 + 20 11PY 0.00000 0.01330 0.00000 0.00000 0.00069 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 -0.00004 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 -0.00004 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00002 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00002 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.08030 + 2 2S -0.29465 1.08445 + 3 3S 0.04448 -0.17235 0.35943 + 4 4S -0.00734 0.02242 0.05635 0.01128 + 5 5S 0.02541 -0.10149 0.23305 0.03705 0.15122 + 6 6S 0.00064 -0.00214 0.00272 0.00038 0.00175 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.00014 0.00059 -0.00262 -0.00044 -0.00170 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00014 0.00056 0.00042 0.00010 0.00028 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00037 0.00144 -0.00279 -0.00043 -0.00181 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00002 + 7 7PX 0.00000 0.84951 + 8 7PY 0.00000 0.00000 0.84951 + 9 7PZ 0.00000 0.00000 0.00000 0.84506 + 10 8PX 0.00000 0.00359 0.00000 0.00000 0.00002 + 11 8PY 0.00000 0.00000 0.00359 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00319 0.00000 + 13 9PX 0.00000 0.12097 0.00000 0.00000 0.00051 + 14 9PY 0.00000 0.00000 0.12097 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.12423 0.00000 + 16 10PX 0.00000 0.00022 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00022 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00033 0.00000 + 19 11PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 -0.00003 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 + 22 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00030 0.00000 + 38 15F+1 0.00000 0.00025 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00025 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 -0.00018 0.00000 + 45 16F+1 0.00000 -0.00015 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 -0.00015 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00002 + 12 8PZ 0.00000 0.00001 + 13 9PX 0.00000 0.00000 0.01723 + 14 9PY 0.00051 0.00000 0.00000 0.01723 + 15 9PZ 0.00000 0.00047 0.00000 0.00000 0.01826 + 16 10PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00005 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00004 + 38 15F+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00003 + 45 16F+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00002 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00002 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.16060 + 2 2S -0.15765 2.16889 + 3 3S -0.00300 -0.04320 0.71885 + 4 4S -0.00170 0.02965 0.08359 0.02255 + 5 5S 0.00170 -0.04802 0.40050 0.04532 0.30244 + 6 6S 0.00002 -0.00054 0.00323 0.00028 0.00305 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00004 + 7 7PX 0.00000 1.73628 + 8 7PY 0.00000 0.00000 1.73628 + 9 7PZ 0.00000 0.00000 0.00000 1.69012 + 10 8PX 0.00000 -0.01292 0.00000 0.00000 0.30002 + 11 8PY 0.00000 0.00000 -0.01292 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00084 0.00000 + 13 9PX 0.00000 0.12524 0.00000 0.00000 0.02100 + 14 9PY 0.00000 0.00000 0.12524 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.13520 0.00000 + 16 10PX 0.00000 -0.00492 0.00000 0.00000 0.18685 + 17 10PY 0.00000 0.00000 -0.00492 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00003 0.00000 + 19 11PX 0.00000 -0.00006 0.00000 0.00000 0.00341 + 20 11PY 0.00000 0.00000 -0.00006 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.30002 + 12 8PZ 0.00000 0.00002 + 13 9PX 0.00000 0.00000 0.03818 + 14 9PY 0.02100 0.00000 0.00000 0.03818 + 15 9PZ 0.00000 0.00057 0.00000 0.00000 0.03653 + 16 10PX 0.00000 0.00000 0.00713 0.00000 0.00000 + 17 10PY 0.18685 0.00000 0.00000 0.00713 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 19 11PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 20 11PY 0.00341 0.00000 0.00000 0.00010 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.25581 + 17 10PY 0.00000 0.25581 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00868 0.00000 0.00000 0.00069 + 20 11PY 0.00000 0.00868 0.00000 0.00000 0.00069 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00000 0.00004 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00004 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15F 0 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15F-2 0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.94914 0.97457 0.97457 0.00000 + 3 3S 1.15998 0.57999 0.57999 0.00000 + 4 4S 0.17970 0.08985 0.08985 0.00000 + 5 5S 0.70499 0.35249 0.35249 0.00000 + 6 6S 0.00608 0.00304 0.00304 0.00000 + 7 7PX 1.84362 0.92781 0.91581 0.01199 + 8 7PY 1.84362 0.92781 0.91581 0.01199 + 9 7PZ 1.82619 0.91310 0.91310 0.00000 + 10 8PX 0.49837 0.49757 0.00080 0.49677 + 11 8PY 0.49837 0.49757 0.00080 0.49677 + 12 8PZ 0.00143 0.00072 0.00072 0.00000 + 13 9PX 0.19164 0.10827 0.08337 0.02490 + 14 9PY 0.19164 0.10827 0.08337 0.02490 + 15 9PZ 0.17232 0.08616 0.08616 0.00000 + 16 10PX 0.45355 0.45353 0.00002 0.45352 + 17 10PY 0.45355 0.45353 0.00002 0.45352 + 18 10PZ 0.00006 0.00003 0.00003 0.00000 + 19 11PX 0.01281 0.01282 0.00000 0.01282 + 20 11PY 0.01281 0.01282 0.00000 0.01282 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00006 0.00003 0.00003 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00007 0.00003 0.00003 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Si 14.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Si 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 32.3601 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.1728 YY= -16.1728 ZZ= -11.1798 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.6643 YY= -1.6643 ZZ= 3.3287 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -37.5740 YYYY= -37.5740 ZZZZ= -17.7787 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.5247 XXZZ= -9.2234 YYZZ= -9.2234 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-6.893877237226D+02 KE= 2.888438046087D+02 + Symmetry AG KE= 2.137842994007D+02 + Symmetry B1G KE=-4.039180568419D-55 + Symmetry B2G KE= 2.276384742894D-37 + Symmetry B3G KE= 2.276384742894D-37 + Symmetry AU KE= 1.583865979946D-39 + Symmetry B1U KE= 2.433306065101D+01 + Symmetry B2U KE= 2.536322227854D+01 + Symmetry B3U KE= 2.536322227854D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.818330 92.244911 + 2 (A1G)--O -6.163066 13.262709 + 3 (T1U)--O -4.269611 12.166530 + 4 (T1U)--O -4.269611 12.213782 + 5 (T1U)--O -4.260437 12.213782 + 6 O -0.618892 1.384530 + 7 O -0.297212 0.935658 + 8 O -0.297212 0.935658 + 9 V -0.016845 0.500252 + 10 V 0.066048 0.209935 + 11 V 0.070753 0.136822 + 12 V 0.070753 0.136822 + 13 V 0.080564 0.354255 + 14 V 0.148115 0.193924 + 15 V 0.148115 0.194388 + 16 V 0.150269 0.194388 + 17 V 0.150269 0.197453 + 18 V 0.151106 0.197453 + 19 V 0.434394 1.159328 + 20 V 0.434394 1.159328 + 21 V 0.440152 0.736282 + 22 V 0.440152 0.710876 + 23 V 0.444554 0.710876 + 24 V 0.444554 0.711333 + 25 V 0.448248 0.711333 + 26 V 0.457523 1.316449 + 27 V 0.462797 1.358927 + 28 V 0.485563 0.588088 + 29 V 0.485798 0.558388 + 30 V 0.485798 0.558388 + 31 V 0.488929 0.536095 + 32 (A2U)--V 0.488929 0.536095 + 33 V 0.495231 0.536060 + 34 V 0.495231 0.536060 + 35 V 1.269535 2.056295 + 36 (T2G)--V 1.272270 2.055360 + 37 (T2G)--V 1.272270 2.055360 + 38 V 1.280794 2.051837 + 39 (T2G)--V 1.280794 2.051837 + 40 V 1.419613 1.770088 + 41 V 1.421468 1.769784 + 42 V 1.421468 1.769784 + 43 V 1.427046 1.769548 + 44 (A2U)--V 1.427046 1.769548 + 45 V 1.436366 1.769583 + 46 V 1.436366 1.769583 + 47 (T1U)--V 2.498387 8.867427 + 48 (T1U)--V 2.498387 8.789326 + 49 (T1U)--V 2.499091 8.789326 + 50 (A1G)--V 2.542400 7.938959 + Total kinetic energy from orbitals= 2.907151209166D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.811830 0.811830 -1.623660 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.6237 172.244 61.461 57.455 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.8118 -86.122 -30.731 -28.727 1.0000 0.0000 0.0000 + Bcc 0.8118 -86.122 -30.731 -28.727 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:24:09 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Si1(3)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr + int\\G2\\0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8523575\MP2=-288.967 + 7275\MP3=-288.9822059\PUHF=-288.8523575\PMP2-0=-288.9677275\MP4SDQ=-28 + 8.985138\CCSD=-288.98518\CCSD(T)=-288.989003\RMSD=7.934e-09\PG=OH [O(S + i1)]\\@ + + + Where a calculator on the ENIAC is equipped with 18,000 + vacuum tubes and weighs 30 tons, computers inthe future + may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. + ---Popular Mechanics, March 1949 + Job cpu time: 0 days 0 hours 2 minutes 55.5 seconds. + File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:24:09 2019. diff --git a/G09/Small_core/Atoms/avtz/ccsdt_sc_avtz.template b/G09/Small_core/Atoms/avtz/ccsdt_sc_avtz.template new file mode 100644 index 0000000..a62aef7 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/ccsdt_sc_avtz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + diff --git a/G09/Small_core/Atoms/avtz/create_ezfio.sh b/G09/Small_core/Atoms/avtz/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Small_core/Atoms/avtz/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Small_core/Atoms/avtz/create_input.sh b/G09/Small_core/Atoms/avtz/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Small_core/Atoms/avtz/create_input.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.g09_zmat ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.g09_zmat > ${MOL}.inp + echo >> ${MOL}.inp + echo >> ${MOL}.inp + done + +fi + diff --git a/G09/Small_core/Atoms/avtz/list_atoms b/G09/Small_core/Atoms/avtz/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Small_core/Atoms/avtz/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/Small_core/Atoms/avtz/run_g09.sh b/G09/Small_core/Atoms/avtz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Atoms/avtz/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Atoms/avtz/slurm-43350.out b/G09/Small_core/Atoms/avtz/slurm-43350.out new file mode 100644 index 0000000..884b7ea --- /dev/null +++ b/G09/Small_core/Atoms/avtz/slurm-43350.out @@ -0,0 +1,8 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 00000000000085e4, rsp 00007ffff6e6ce58, rbp 00007ffff6e6ce80 + rsi 000000000000000b, rdi 00000000000085e4, r8 00007f55a0be6740 + r9 0000000000000000, r10 00007ffff6e6c8e0, r11 0000000000000202 + r12 00007ffff6e6d380, r13 000000000238f520, r14 00000000013c5630 + r15 00007f558ff016e0 + --- traceback not available diff --git a/G09/Small_core/Molecules/avdz/BeH.inp b/G09/Small_core/Molecules/avdz/BeH.inp new file mode 100644 index 0000000..4f91e33 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/BeH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Small_core/Molecules/avdz/BeH.out b/G09/Small_core/Molecules/avdz/BeH.out new file mode 100644 index 0000000..0a7dd02 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/BeH.out @@ -0,0 +1,1440 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6671.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6672. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:13:10 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:13:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Fri Apr 5 14:13:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.6808458737D-03 + 0.4412000000D+03 0.5242960077D-02 + 0.1005000000D+03 0.2663953212D-01 + 0.2843000000D+02 0.1001463950D+00 + 0.9169000000D+01 0.2701437812D+00 + 0.3196000000D+01 0.4529540905D+00 + 0.1159000000D+01 0.2973339273D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.5041655189D-05 + 0.1005000000D+03 0.1593778144D-03 + 0.2843000000D+02 -0.1778962862D-02 + 0.9169000000D+01 -0.7234511580D-02 + 0.3196000000D+01 -0.7688272080D-01 + 0.1159000000D+01 -0.1622588292D+00 + 0.1811000000D+00 0.1094969306D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.5890000000D-01 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 + 0.1829485000D-01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813 + 0.3619000000D+01 0.4556067900D-01 + 0.7110000000D+00 0.2650676513D+00 + 0.1951000000D+00 0.8035964108D+00 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813 + 0.6018000000D-01 0.1000000000D+01 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813 + 0.1218579000D-01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813 + 0.2380000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813 + 0.6418714000D-01 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -2.031542263251 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -2.031542263251 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.031542263251 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -2.031542263251 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -2.031542263251 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:13:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 6.66D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Fri Apr 5 14:13:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:13:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -15.1084411276571 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Fri Apr 5 14:13:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=996614. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1356181508687 + DIIS: error= 1.94D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1356181508687 IErMin= 1 ErrMin= 1.94D-02 + ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 + IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.146 Goal= None Shift= 0.000 + GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.70D-03 MaxDP=6.84D-02 OVMax= 1.52D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1413656413370 Delta-E= -0.005747490468 Rises=F Damp=T + DIIS: error= 8.55D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1413656413370 IErMin= 2 ErrMin= 8.55D-03 + ErrMax= 8.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 1.05D-02 + IDIUse=3 WtCom= 9.15D-01 WtEn= 8.55D-02 + Coeff-Com: -0.631D+00 0.163D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.577D+00 0.158D+01 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=1.02D-02 MaxDP=1.36D-01 DE=-5.75D-03 OVMax= 1.84D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1440020051834 Delta-E= -0.002636363846 Rises=F Damp=F + DIIS: error= 8.40D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1440020051834 IErMin= 3 ErrMin= 8.40D-03 + ErrMax= 8.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 2.39D-03 + IDIUse=3 WtCom= 9.16D-01 WtEn= 8.40D-02 + Coeff-Com: -0.522D+00 0.100D+01 0.519D+00 + Coeff-En: 0.000D+00 0.261D+00 0.739D+00 + Coeff: -0.478D+00 0.940D+00 0.538D+00 + Gap= 0.098 Goal= None Shift= 0.000 + RMSDP=8.39D-03 MaxDP=1.16D-01 DE=-2.64D-03 OVMax= 1.16D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1493305607688 Delta-E= -0.005328555585 Rises=F Damp=F + DIIS: error= 4.15D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1493305607688 IErMin= 4 ErrMin= 4.15D-03 + ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.46D-03 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-02 + Coeff-Com: -0.376D+00 0.696D+00 0.210D+00 0.470D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.360D+00 0.667D+00 0.201D+00 0.492D+00 + Gap= 0.098 Goal= None Shift= 0.000 + RMSDP=1.17D-03 MaxDP=1.62D-02 DE=-5.33D-03 OVMax= 1.56D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1496680297194 Delta-E= -0.000337468951 Rises=F Damp=F + DIIS: error= 2.88D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1496680297194 IErMin= 5 ErrMin= 2.88D-03 + ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 2.31D-04 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 + Coeff-Com: -0.196D+00 0.367D+00-0.854D-02-0.419D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.190D+00 0.356D+00-0.829D-02-0.407D+00 0.125D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=1.66D-03 MaxDP=2.29D-02 DE=-3.37D-04 OVMax= 2.43D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1500187775922 Delta-E= -0.000350747873 Rises=F Damp=F + DIIS: error= 1.51D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1500187775922 IErMin= 6 ErrMin= 1.51D-03 + ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 1.30D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 + Coeff-Com: 0.348D-01-0.563D-01-0.103D+00-0.101D+01 0.923D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.342D-01-0.554D-01-0.102D+00-0.992D+00 0.909D+00 0.121D+01 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.84D-04 MaxDP=8.95D-03 DE=-3.51D-04 OVMax= 2.90D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1501386509331 Delta-E= -0.000119873341 Rises=F Damp=F + DIIS: error= 4.20D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1501386509331 IErMin= 7 ErrMin= 4.20D-04 + ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 3.67D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 + Coeff-Com: 0.510D-03-0.234D-02 0.286D-01-0.884D-01-0.163D-01 0.288D+00 + Coeff-Com: 0.790D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.507D-03-0.233D-02 0.285D-01-0.880D-01-0.162D-01 0.287D+00 + Coeff: 0.791D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=4.12D-04 MaxDP=6.16D-03 DE=-1.20D-04 OVMax= 7.72D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1501500626796 Delta-E= -0.000011411746 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1501500626796 IErMin= 8 ErrMin= 2.80D-05 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 2.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01 + Coeff-Com: 0.203D+00 0.776D+00 + Coeff: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01 + Coeff: 0.203D+00 0.776D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=8.50D-05 MaxDP=1.11D-03 DE=-1.14D-05 OVMax= 6.32D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1501501832586 Delta-E= -0.000000120579 Rises=F Damp=F + DIIS: error= 6.22D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1501501832586 IErMin= 9 ErrMin= 6.22D-06 + ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-10 BMatP= 3.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02 + Coeff-Com: 0.213D-01 0.203D+00 0.779D+00 + Coeff: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02 + Coeff: 0.213D-01 0.203D+00 0.779D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=9.24D-06 MaxDP=2.04D-04 DE=-1.21D-07 OVMax= 1.87D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1501501866107 Delta-E= -0.000000003352 Rises=F Damp=F + DIIS: error= 3.04D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1501501866107 IErMin=10 ErrMin= 3.04D-06 + ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 9.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02 + Coeff-Com: -0.666D-02-0.151D-01 0.378D-01 0.984D+00 + Coeff: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02 + Coeff: -0.666D-02-0.151D-01 0.378D-01 0.984D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=3.64D-06 MaxDP=5.68D-05 DE=-3.35D-09 OVMax= 6.65D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1501501874220 Delta-E= -0.000000000811 Rises=F Damp=F + DIIS: error= 4.43D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1501501874220 IErMin=11 ErrMin= 4.43D-07 + ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03 + Coeff-Com: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01 + Coeff: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03 + Coeff: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=2.49D-07 MaxDP=3.73D-06 DE=-8.11D-10 OVMax= 5.51D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1501501874367 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.31D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -15.1501501874367 IErMin=12 ErrMin= 1.31D-07 + ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 3.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04 + Coeff-Com: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01 + Coeff: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04 + Coeff: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=2.26D-06 DE=-1.47D-11 OVMax= 2.87D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -15.1501501874379 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.37D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -15.1501501874379 IErMin=13 ErrMin= 3.37D-08 + ErrMax= 3.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-14 BMatP= 3.17D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04 + Coeff-Com: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01 + Coeff-Com: 0.109D+01 + Coeff: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04 + Coeff: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01 + Coeff: 0.109D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=3.23D-08 MaxDP=4.79D-07 DE=-1.15D-12 OVMax= 5.77D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -15.1501501874380 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.05D-09 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -15.1501501874380 IErMin=14 ErrMin= 3.05D-09 + ErrMax= 3.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-16 BMatP= 2.27D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05 + Coeff-Com: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02 + Coeff-Com: -0.815D-01 0.109D+01 + Coeff: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05 + Coeff: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02 + Coeff: -0.815D-01 0.109D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=1.72D-09 MaxDP=2.42D-08 DE=-9.24D-14 OVMax= 4.55D-08 + + SCF Done: E(ROHF) = -15.1501501874 A.U. after 14 cycles + NFock= 14 Conv=0.17D-08 -V/T= 2.0006 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514107758498D+01 PE=-3.791723072720D+01 EE= 6.050844978558D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:13:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 32 + NBasis= 32 NAE= 3 NBE= 2 NFC= 0 NFV= 0 + NROrb= 32 NOA= 3 NOB= 2 NVA= 29 NVB= 30 + Singles contribution to E2= -0.1462657889D-03 + Leave Link 801 at Fri Apr 5 14:13:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 33368944 + LASXX= 12504 LTotXX= 12504 LenRXX= 12504 + LTotAB= 14553 MaxLAS= 57120 LenRXY= 57120 + NonZer= 61440 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 790520 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33368944 + LASXX= 8551 LTotXX= 8551 LenRXX= 38080 + LTotAB= 7890 MaxLAS= 38080 LenRXY= 7890 + NonZer= 40960 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 766866 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8606649519D-03 E2= -0.1399341467D-02 + alpha-beta T2 = 0.1334452519D-01 E2= -0.2817764411D-01 + beta-beta T2 = 0.8737901620D-05 E2= -0.5853494173D-04 + ANorm= 0.1007164576D+01 + E2 = -0.2978178631D-01 EUMP2 = -0.15179931973748D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15150150187D+02 E(PMP2)= -0.15179931974D+02 + Leave Link 804 at Fri Apr 5 14:13:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.80084375D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.6737095D-03 conv= 1.00D-05. + RLE energy= -0.0293785830 + E3= -0.75960696D-02 EROMP3= -0.15187528043D+02 + E4(SDQ)= -0.21096202D-02 ROMP4(SDQ)= -0.15189637664D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29372890E-01 E(Corr)= -15.179523077 + NORM(A)= 0.10069249D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.4273165D-02 conv= 1.00D-05. + RLE energy= -0.0299844415 + DE(Corr)= -0.36866507E-01 E(CORR)= -15.187016694 Delta=-7.49D-03 + NORM(A)= 0.10072553D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.1079753D-02 conv= 1.00D-05. + RLE energy= -0.0323081265 + DE(Corr)= -0.37049479E-01 E(CORR)= -15.187199667 Delta=-1.83D-04 + NORM(A)= 0.10087475D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.8278267D-02 conv= 1.00D-05. + RLE energy= -0.0547773598 + DE(Corr)= -0.37820838E-01 E(CORR)= -15.187971026 Delta=-7.71D-04 + NORM(A)= 0.10378030D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 8.2947117D-02 conv= 1.00D-05. + RLE energy= -0.0547229041 + DE(Corr)= -0.45226126E-01 E(CORR)= -15.195376313 Delta=-7.41D-03 + NORM(A)= 0.10378140D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 8.1702641D-02 conv= 1.00D-05. + RLE energy= -0.0405224439 + DE(Corr)= -0.45192887E-01 E(CORR)= -15.195343074 Delta= 3.32D-05 + NORM(A)= 0.10166588D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.4398541D-03 conv= 1.00D-05. + RLE energy= -0.0407789350 + DE(Corr)= -0.40626000E-01 E(CORR)= -15.190776187 Delta= 4.57D-03 + NORM(A)= 0.10171875D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.4796603D-04 conv= 1.00D-05. + RLE energy= -0.0406972318 + DE(Corr)= -0.40739474E-01 E(CORR)= -15.190889661 Delta=-1.13D-04 + NORM(A)= 0.10170242D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.4583091D-04 conv= 1.00D-05. + RLE energy= -0.0407087304 + DE(Corr)= -0.40704076E-01 E(CORR)= -15.190854263 Delta= 3.54D-05 + NORM(A)= 0.10170483D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 3.4932091D-05 conv= 1.00D-05. + RLE energy= -0.0407088443 + DE(Corr)= -0.40708858E-01 E(CORR)= -15.190859045 Delta=-4.78D-06 + NORM(A)= 0.10170481D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.1928971D-05 conv= 1.00D-05. + RLE energy= -0.0407089495 + DE(Corr)= -0.40708892E-01 E(CORR)= -15.190859079 Delta=-3.37D-08 + NORM(A)= 0.10170484D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 3.4848518D-06 conv= 1.00D-05. + RLE energy= -0.0407089722 + DE(Corr)= -0.40708959E-01 E(CORR)= -15.190859146 Delta=-6.69D-08 + NORM(A)= 0.10170484D+01 + CI/CC converged in 12 iterations to DelEn=-6.69D-08 Conv= 1.00D-07 ErrA1= 3.48D-06 Conv= 1.00D-05 + Largest amplitude= 3.31D-02 + Time for triples= 1.98 seconds. + T4(CCSD)= -0.46123643D-03 + T5(CCSD)= -0.65458328D-07 + CCSD(T)= -0.15191320448D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:13:23 2019, MaxMem= 33554432 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71785 -0.48299 -0.31031 + Alpha virt. eigenvalues -- 0.01887 0.01887 0.02848 0.04153 0.07141 + Alpha virt. eigenvalues -- 0.07141 0.11105 0.17171 0.18757 0.18757 + Alpha virt. eigenvalues -- 0.19363 0.19363 0.29559 0.34642 0.34642 + Alpha virt. eigenvalues -- 0.36503 0.42908 0.51750 0.51750 0.68550 + Alpha virt. eigenvalues -- 0.75129 0.75129 0.79653 0.79653 1.13664 + Alpha virt. eigenvalues -- 1.32966 1.99335 1.99335 2.33433 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O V V + Eigenvalues -- -4.71785 -0.48299 -0.31031 0.01887 0.01887 + 1 1 Be 1S 0.99853 -0.12104 -0.12886 0.00000 0.00000 + 2 2S 0.01457 0.31112 0.36296 0.00000 0.00000 + 3 3S -0.00909 0.25784 0.45521 0.00000 0.00000 + 4 4S 0.00034 0.02520 0.00134 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.13264 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.13264 + 7 5PZ 0.00110 -0.27028 0.43785 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.09514 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.09514 + 10 6PZ 0.00084 -0.10810 0.25026 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.91367 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.91367 + 13 7PZ 0.00068 -0.01154 0.00137 0.00000 0.00000 + 14 8D 0 0.00003 0.04019 0.01801 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00346 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00346 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00061 0.02874 0.01237 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.01587 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.01587 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00174 0.40588 -0.12180 0.00000 0.00000 + 25 2S 0.00137 0.10025 -0.07712 0.00000 0.00000 + 26 3S 0.00286 -0.07123 0.00040 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00445 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00445 + 29 4PZ 0.00132 0.02226 -0.00473 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.01091 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.01091 + 32 5PZ -0.00054 -0.04498 0.01499 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.02848 0.04153 0.07141 0.07141 0.11105 + 1 1 Be 1S -0.01044 0.05362 0.00000 0.00000 0.02162 + 2 2S 0.01358 -0.01860 0.00000 0.00000 -0.08513 + 3 3S -0.47663 -0.60246 0.00000 0.00000 -2.64358 + 4 4S -1.93191 1.98990 0.00000 0.00000 -3.49905 + 5 5PX 0.00000 0.00000 0.29588 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.29588 0.00000 + 7 5PZ -0.01565 -0.04683 0.00000 0.00000 0.18688 + 8 6PX 0.00000 0.00000 0.93510 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.93510 0.00000 + 10 6PZ 0.34606 -0.40390 0.00000 0.00000 1.45643 + 11 7PX 0.00000 0.00000 -0.66804 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.66804 0.00000 + 13 7PZ 1.38660 0.30871 0.00000 0.00000 1.12100 + 14 8D 0 0.00248 0.00252 0.00000 0.00000 -0.04375 + 15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.00625 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.11955 0.05880 0.00000 0.00000 -0.34650 + 20 9D+1 0.00000 0.00000 -0.02971 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.02971 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.02632 0.00137 0.00000 0.00000 -0.08818 + 25 2S 0.27275 -0.11090 0.00000 0.00000 0.84746 + 26 3S 2.07796 -0.91055 0.00000 0.00000 6.09795 + 27 4PX 0.00000 0.00000 0.01518 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.01518 0.00000 + 29 4PZ 0.00158 -0.00409 0.00000 0.00000 -0.01398 + 30 5PX 0.00000 0.00000 -0.07296 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 -0.07296 0.00000 + 32 5PZ 0.05582 0.00226 0.00000 0.00000 0.27492 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.17171 0.18757 0.18757 0.19363 0.19363 + 1 1 Be 1S 0.01288 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.06338 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.29825 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.48478 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.01527 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.01527 0.00000 0.00000 + 7 5PZ 0.05324 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.17979 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.17979 0.00000 0.00000 + 10 6PZ 0.27711 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.02206 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.02206 0.00000 0.00000 + 13 7PZ -0.23980 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.02969 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.00604 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.00604 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.05867 + 18 8D-2 0.00000 0.00000 0.00000 -0.05867 0.00000 + 19 9D 0 0.97313 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 1.13814 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 1.13814 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 1.02774 + 23 9D-2 0.00000 0.00000 0.00000 1.02774 0.00000 + 24 2 H 1S 0.13561 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.09738 0.00000 0.00000 0.00000 0.00000 + 26 3S -0.43443 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 -0.02901 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 -0.02901 0.00000 0.00000 + 29 4PZ 0.00324 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.27245 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.27245 0.00000 0.00000 + 32 5PZ 0.13308 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.29559 0.34642 0.34642 0.36503 0.42908 + 1 1 Be 1S 0.00722 0.00000 0.00000 0.10322 -0.11098 + 2 2S -0.36259 0.00000 0.00000 -0.94858 -0.89496 + 3 3S -4.10260 0.00000 0.00000 4.21705 3.47344 + 4 4S -2.67881 0.00000 0.00000 0.82720 0.22485 + 5 5PX 0.00000 -0.97615 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.97615 0.00000 0.00000 + 7 5PZ -0.30693 0.00000 0.00000 -0.27203 -0.85352 + 8 6PX 0.00000 1.41903 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 1.41903 0.00000 0.00000 + 10 6PZ 4.05530 0.00000 0.00000 -1.15752 -1.48339 + 11 7PX 0.00000 -0.34501 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.34501 0.00000 0.00000 + 13 7PZ 0.40996 0.00000 0.00000 -0.50460 -0.22199 + 14 8D 0 -0.09164 0.00000 0.00000 0.12177 -0.13938 + 15 8D+1 0.00000 -0.08150 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.08150 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -1.43233 0.00000 0.00000 0.18100 1.25202 + 20 9D+1 0.00000 -0.29337 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.29337 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.06869 0.00000 0.00000 0.02037 -0.10759 + 25 2S 3.55764 0.00000 0.00000 -1.43436 -2.71763 + 26 3S 4.80373 0.00000 0.00000 -3.09813 -1.25319 + 27 4PX 0.00000 0.01237 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.01237 0.00000 0.00000 + 29 4PZ 0.03579 0.00000 0.00000 0.00451 0.00094 + 30 5PX 0.00000 -0.75656 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 -0.75656 0.00000 0.00000 + 32 5PZ 0.22691 0.00000 0.00000 -1.10748 0.58615 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.51750 0.51750 0.68550 0.75129 0.75129 + 1 1 Be 1S 0.00000 0.00000 0.05425 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.71776 0.00000 0.00000 + 3 3S 0.00000 0.00000 -2.16572 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.00732 0.00000 0.00000 + 5 5PX -0.82876 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.82876 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.07280 0.00000 0.00000 + 8 6PX -0.46099 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.46099 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 1.55396 0.00000 0.00000 + 11 7PX -0.00115 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.00115 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.05068 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -1.01696 0.00000 0.00000 + 15 8D+1 -0.05509 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.05509 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 1.14946 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.14946 + 19 9D 0 0.00000 0.00000 -0.33086 0.00000 0.00000 + 20 9D+1 0.86618 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.86618 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.51811 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.51811 + 24 2 H 1S 0.00000 0.00000 -0.35614 0.00000 0.00000 + 25 2S 0.00000 0.00000 2.36840 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.40282 0.00000 0.00000 + 27 4PX -0.04111 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 -0.04111 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.10946 0.00000 0.00000 + 30 5PX 1.73851 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 1.73851 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 -0.65243 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.79653 0.79653 1.13664 1.32966 1.99335 + 1 1 Be 1S 0.00000 0.00000 -0.42749 -0.09487 0.00000 + 2 2S 0.00000 0.00000 -3.24638 0.00420 0.00000 + 3 3S 0.00000 0.00000 -4.43094 -2.71285 0.00000 + 4 4S 0.00000 0.00000 -1.34262 -0.70744 0.00000 + 5 5PX -0.30414 0.00000 0.00000 0.00000 -0.04833 + 6 5PY 0.00000 -0.30414 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 1.93669 -0.23410 0.00000 + 8 6PX -0.41293 0.00000 0.00000 0.00000 0.36218 + 9 6PY 0.00000 -0.41293 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 2.74876 1.93240 0.00000 + 11 7PX 0.04693 0.00000 0.00000 0.00000 -0.04464 + 12 7PY 0.00000 0.04693 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.28252 0.14235 0.00000 + 14 8D 0 0.00000 0.00000 -0.57800 0.85317 0.00000 + 15 8D+1 1.28007 0.00000 0.00000 0.00000 0.28379 + 16 8D-1 0.00000 1.28007 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.52860 -0.94543 0.00000 + 20 9D+1 -0.10007 0.00000 0.00000 0.00000 -0.35279 + 21 9D-1 0.00000 -0.10007 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.20082 -1.81318 0.00000 + 25 2S 0.00000 0.00000 6.80408 3.73402 0.00000 + 26 3S 0.00000 0.00000 3.03317 1.49751 0.00000 + 27 4PX -0.01586 0.00000 0.00000 0.00000 1.22003 + 28 4PY 0.00000 -0.01586 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.15660 0.10579 0.00000 + 30 5PX 0.97239 0.00000 0.00000 0.00000 -0.81408 + 31 5PY 0.00000 0.97239 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 2.97316 0.25482 0.00000 + 31 32 + V V + Eigenvalues -- 1.99335 2.33433 + 1 1 Be 1S 0.00000 -0.14320 + 2 2S 0.00000 -1.70121 + 3 3S 0.00000 -1.42740 + 4 4S 0.00000 -0.12263 + 5 5PX 0.00000 0.00000 + 6 5PY -0.04833 0.00000 + 7 5PZ 0.00000 1.62567 + 8 6PX 0.00000 0.00000 + 9 6PY 0.36218 0.00000 + 10 6PZ 0.00000 0.95262 + 11 7PX 0.00000 0.00000 + 12 7PY -0.04464 0.00000 + 13 7PZ 0.00000 -0.00572 + 14 8D 0 0.00000 -0.82547 + 15 8D+1 0.00000 0.00000 + 16 8D-1 0.28379 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 + 19 9D 0 0.00000 -0.24282 + 20 9D+1 0.00000 0.00000 + 21 9D-1 -0.35279 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 + 24 2 H 1S 0.00000 0.59629 + 25 2S 0.00000 3.01166 + 26 3S 0.00000 0.37189 + 27 4PX 0.00000 0.00000 + 28 4PY 1.22003 0.00000 + 29 4PZ 0.00000 1.39716 + 30 5PX 0.00000 0.00000 + 31 5PY -0.81408 0.00000 + 32 5PZ 0.00000 0.51599 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.02831 + 2 2S -0.06988 0.22875 + 3 3S -0.09894 0.24531 0.27378 + 4 4S -0.00288 0.00833 0.00710 0.00064 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02261 0.07485 0.12961 -0.00622 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01832 0.05722 0.08604 -0.00239 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00189 -0.00308 -0.00236 -0.00029 0.00000 + 14 8D 0 -0.00715 0.01904 0.01856 0.00104 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00569 0.01342 0.01305 0.00074 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.03170 0.08209 0.04919 0.01006 0.00000 + 25 2S -0.00083 0.00322 -0.00927 0.00242 0.00000 + 26 3S 0.01143 -0.02197 -0.01821 -0.00179 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00077 0.00523 0.00358 0.00055 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00298 -0.00856 -0.00477 -0.00111 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.26477 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.13880 0.00000 0.00000 0.07432 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00372 0.00000 0.00000 0.00159 + 14 8D 0 0.00000 -0.00297 0.00000 0.00000 0.00016 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00235 0.00000 0.00000 -0.00001 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.16303 0.00000 0.00000 -0.07436 + 25 2S 0.00000 -0.06086 0.00000 0.00000 -0.03014 + 26 3S 0.00000 0.01943 0.00000 0.00000 0.00780 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00808 0.00000 0.00000 -0.00359 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.01872 0.00000 0.00000 0.00861 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00014 + 14 8D 0 0.00000 0.00000 -0.00044 0.00194 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00031 0.00138 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.00485 0.01412 0.00000 + 25 2S 0.00000 0.00000 -0.00126 0.00264 0.00000 + 26 3S 0.00000 0.00000 0.00082 -0.00286 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00026 0.00081 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00054 -0.00154 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00098 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.01016 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00193 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00204 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00058 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00111 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.17958 + 25 2S 0.00000 0.00000 0.00000 0.05008 0.01600 + 26 3S 0.00000 0.00000 0.00000 -0.02896 -0.00717 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00961 0.00260 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.02008 -0.00567 + 26 27 28 29 30 + 26 3S 0.00508 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ -0.00158 0.00000 0.00000 0.00052 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00321 0.00000 0.00000 -0.00107 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00225 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.01171 + 2 2S -0.02311 0.09701 + 3 3S -0.04028 0.08009 0.06657 + 4 4S -0.00271 0.00784 0.00649 0.00063 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.03382 -0.08407 -0.06970 -0.00681 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.01393 -0.03362 -0.02788 -0.00272 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00207 -0.00358 -0.00298 -0.00029 0.00000 + 14 8D 0 -0.00483 0.01250 0.01036 0.00101 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00409 0.00893 0.00742 0.00072 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.04739 0.12630 0.10464 0.01023 0.00000 + 25 2S -0.01077 0.03121 0.02584 0.00253 0.00000 + 26 3S 0.01148 -0.02212 -0.01839 -0.00179 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00138 0.00694 0.00573 0.00056 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00491 -0.01400 -0.01159 -0.00113 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.07305 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.02922 0.00000 0.00000 0.01169 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00312 0.00000 0.00000 0.00125 + 14 8D 0 0.00000 -0.01086 0.00000 0.00000 -0.00434 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00777 0.00000 0.00000 -0.00311 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.10970 0.00000 0.00000 -0.04388 + 25 2S 0.00000 -0.02709 0.00000 0.00000 -0.01084 + 26 3S 0.00000 0.01926 0.00000 0.00000 0.00770 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00601 0.00000 0.00000 -0.00241 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.01216 0.00000 0.00000 0.00486 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00013 + 14 8D 0 0.00000 0.00000 -0.00046 0.00162 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00033 0.00116 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.00468 0.01631 0.00000 + 25 2S 0.00000 0.00000 -0.00116 0.00403 0.00000 + 26 3S 0.00000 0.00000 0.00082 -0.00286 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00026 0.00089 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00052 -0.00181 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00083 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.01166 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00288 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00205 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00064 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00129 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.16474 + 25 2S 0.00000 0.00000 0.00000 0.04069 0.01005 + 26 3S 0.00000 0.00000 0.00000 -0.02891 -0.00714 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00904 0.00223 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.01826 -0.00451 + 26 27 28 29 30 + 26 3S 0.00508 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ -0.00158 0.00000 0.00000 0.00050 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00320 0.00000 0.00000 -0.00100 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00202 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.04002 + 2 2S -0.01549 0.32575 + 3 3S -0.02313 0.26604 0.34035 + 4 4S -0.00040 0.00737 0.01067 0.00127 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00370 0.07426 0.05117 0.00395 0.00000 + 25 2S -0.00151 0.02135 0.01163 0.00247 0.00000 + 26 3S 0.00193 -0.02250 -0.02957 -0.00319 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00016 0.00289 0.00081 0.00002 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00180 -0.01399 -0.00612 -0.00023 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.33782 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.09929 0.00000 0.00000 0.08601 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00090 0.00000 0.00000 0.00138 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.13548 0.00000 0.00000 0.04386 + 25 2S 0.00000 0.04065 0.00000 0.00000 0.02405 + 26 3S 0.00000 -0.00473 0.00000 0.00000 -0.00513 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00387 0.00000 0.00000 -0.00024 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 -0.00177 0.00000 0.00000 0.00376 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00027 + 14 8D 0 0.00000 0.00000 0.00000 0.00355 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00125 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00079 0.01536 0.00000 + 25 2S 0.00000 0.00000 0.00050 0.00149 0.00000 + 26 3S 0.00000 0.00000 -0.00054 -0.00011 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00001 0.00012 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00018 0.00079 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00181 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.00555 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00139 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00031 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00109 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.34432 + 25 2S 0.00000 0.00000 0.00000 0.06217 0.02605 + 26 3S 0.00000 0.00000 0.00000 -0.01757 -0.01012 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.01016 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00102 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00427 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.99936 1.00003 0.99934 0.00069 + 2 2S 0.64569 0.43744 0.20825 0.22918 + 3 3S 0.62185 0.45715 0.16470 0.29245 + 4 4S 0.02193 0.01127 0.01066 0.00061 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.61151 0.45517 0.15635 0.29882 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.25297 0.20206 0.05091 0.15116 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00346 0.00188 0.00159 0.00029 + 14 8D 0 0.02247 0.01071 0.01176 -0.00105 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01063 0.00508 0.00555 -0.00047 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.71565 0.36987 0.34579 0.02408 + 25 2S 0.18012 0.08904 0.09108 -0.00204 + 26 3S -0.08167 -0.04077 -0.04090 0.00013 + 27 4PX 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00720 0.00358 0.00362 -0.00004 + 30 5PX 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 + 32 5PZ -0.01119 -0.00249 -0.00870 0.00620 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.832598 0.357283 + 2 H 0.357283 0.452836 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.977084 -0.005420 + 2 H -0.005420 0.033757 + Mulliken charges and spin densities: + 1 2 + 1 Be -0.189881 0.971664 + 2 H 0.189881 0.028336 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.4697 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2830 Tot= 0.2830 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.5946 YY= -6.5946 ZZ= -11.4395 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6150 YY= 1.6150 ZZ= -3.2299 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -5.8320 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.0582 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.0582 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.4542 YYYY= -12.4542 ZZZZ= -44.4607 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.1514 XXZZ= -9.2526 YYZZ= -9.2526 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.791723071961D+01 KE= 1.514107758498D+01 + Symmetry A1 KE= 1.514107758498D+01 + Symmetry A2 KE= 5.519454706811D-53 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.717855 6.779312 + 2 O -0.482993 0.552807 + 3 O -0.310305 0.476840 + 4 V 0.018867 0.049923 + 5 V 0.018867 0.049923 + 6 V 0.028480 0.031889 + 7 V 0.041534 0.075734 + 8 V 0.071413 0.230408 + 9 V 0.071413 0.230408 + 10 V 0.111049 0.136857 + 11 V 0.171714 0.235926 + 12 V 0.187567 0.213542 + 13 V 0.187567 0.213542 + 14 V 0.193633 0.219034 + 15 V 0.193633 0.219034 + 16 V 0.295589 0.416996 + 17 V 0.346424 0.716585 + 18 V 0.346424 0.716585 + 19 V 0.365029 0.704042 + 20 V 0.429084 0.741123 + 21 V 0.517497 0.707144 + 22 V 0.517497 0.707144 + 23 V 0.685495 0.941643 + 24 V 0.751290 0.952237 + 25 V 0.751290 0.952237 + 26 V 0.796530 1.005590 + 27 V 0.796530 1.005590 + 28 V 1.136640 1.755459 + 29 V 1.329659 2.082413 + 30 V 1.993349 2.278441 + 31 V 1.993349 2.278441 + 32 V 2.334334 2.904726 + Total kinetic energy from orbitals= 1.561791770290D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.26945 -169.32350 -60.41883 -56.48024 + 2 H(1) 0.01358 60.68810 21.65502 20.24337 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.057260 -0.057260 0.114520 + 2 Atom -0.011342 -0.011342 0.022683 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0573 4.295 1.533 1.433 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0573 4.295 1.533 1.433 0.0000 1.0000 0.0000 + Bcc 0.1145 -8.590 -3.065 -2.865 0.0000 0.0000 1.0000 + + Baa -0.0113 -6.051 -2.159 -2.018 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0113 -6.051 -2.159 -2.018 0.0000 1.0000 0.0000 + Bcc 0.0227 12.103 4.319 4.037 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:13:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Be1H1(2)\LOOS\05-Ap + r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gf + print\\G2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\ + HF=-15.1501502\MP2=-15.179932\MP3=-15.187528\PUHF=-15.1501502\PMP2-0=- + 15.179932\MP4SDQ=-15.1896377\CCSD=-15.1908591\CCSD(T)=-15.1913204\RMSD + =1.717e-09\PG=C*V [C*(H1Be1)]\\@ + + + FRICTION IS A DRAG, + AND ENTROPY AIN'T WHAT IT USED TO BE. + Job cpu time: 0 days 0 hours 0 minutes 5.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:13:24 2019. diff --git a/G09/Small_core/Molecules/avdz/BeH.xyz b/G09/Small_core/Molecules/avdz/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/G09/Small_core/Molecules/avdz/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Small_core/Molecules/avdz/C2H2.inp b/G09/Small_core/Molecules/avdz/C2H2.inp new file mode 100644 index 0000000..a1ca4c5 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/C2H2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Small_core/Molecules/avdz/C2H2.out b/G09/Small_core/Molecules/avdz/C2H2.out new file mode 100644 index 0000000..0885391 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/C2H2.out @@ -0,0 +1,3151 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H2.inp + Output=C2H2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6673.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6674. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:13:24 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 CC + X 2 1. 1 90. + H 2 CH 3 90. 1 180. 0 + X 1 1. 2 90. 3 180. 0 + H 1 CH 5 90. 2 180. 0 + Variables: + CC 1.19891 + CH 1.06217 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:13:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.198909 + 3 1 0 0.000000 0.000000 2.261078 + 4 1 0 0.000000 0.000000 -1.062169 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.198909 0.000000 + 3 H 2.261078 1.062169 0.000000 + 4 H 1.062169 2.261078 3.323247 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.599454 + 2 6 0 0.000000 0.000000 -0.599454 + 3 1 0 0.000000 0.000000 -1.661623 + 4 1 0 0.000000 0.000000 1.661623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 + Leave Link 202 at Fri Apr 5 14:13:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.132804456181 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.132804456181 + 0.1510000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.132804456181 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.132804456181 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.132804456181 + 0.1510000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 0.000000000000 -3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 0.000000000000 -3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -3.140013105303 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 0.000000000000 -3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -3.140013105303 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 0.000000000000 3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 0.000000000000 3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 0.000000000000 3.140013105303 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 0.000000000000 3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 0.000000000000 3.140013105303 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 7 symmetry adapted cartesian basis functions of B2G symmetry. + There are 7 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 18 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 16 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 16 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 64 basis functions, 108 primitive gaussians, 68 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 24.8359060173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:13:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 64 RedAO= T EigKep= 4.89D-05 NBF= 16 2 7 7 2 16 7 7 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 2 16 7 7 + Leave Link 302 at Fri Apr 5 14:13:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:13:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.9424442792745 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (SGU) + (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU) (DLTU) + (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) + (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG) + (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) + (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 14:13:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3059510. + IVT= 33626 IEndB= 33626 NGot= 33554432 MDV= 32924279 + LenX= 32924279 LenY= 32919214 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -76.7231211122581 + DIIS: error= 4.76D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7231211122581 IErMin= 1 ErrMin= 4.76D-02 + ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-01 BMatP= 1.02D-01 + IDIUse=3 WtCom= 5.24D-01 WtEn= 4.76D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.354 Goal= None Shift= 0.000 + GapD= 0.354 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.74D-02 MaxDP=1.91D-01 OVMax= 1.43D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.7796786603624 Delta-E= -0.056557548104 Rises=F Damp=T + DIIS: error= 2.28D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.7796786603624 IErMin= 2 ErrMin= 2.28D-02 + ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 1.02D-01 + IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01 + Coeff-Com: -0.616D+00 0.162D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.476D+00 0.148D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=7.82D-03 MaxDP=8.98D-02 DE=-5.66D-02 OVMax= 3.43D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.8285485838596 Delta-E= -0.048869923497 Rises=F Damp=F + DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8285485838596 IErMin= 3 ErrMin= 1.34D-03 + ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-05 BMatP= 1.83D-02 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 + Coeff-Com: 0.481D-01-0.148D+00 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.474D-01-0.146D+00 0.110D+01 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=3.63D-04 MaxDP=4.34D-03 DE=-4.89D-02 OVMax= 2.59D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.8286207556380 Delta-E= -0.000072171778 Rises=F Damp=F + DIIS: error= 2.64D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8286207556380 IErMin= 4 ErrMin= 2.64D-04 + ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 6.30D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 + Coeff-Com: -0.586D-02 0.223D-01-0.267D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.584D-02 0.222D-01-0.266D+00 0.125D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=4.70D-05 MaxDP=5.30D-04 DE=-7.22D-05 OVMax= 6.48D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -76.8286241023045 Delta-E= -0.000003346666 Rises=F Damp=F + DIIS: error= 2.88D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8286241023045 IErMin= 5 ErrMin= 2.88D-05 + ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-03-0.206D-02 0.269D-01-0.211D+00 0.119D+01 + Coeff: 0.469D-03-0.206D-02 0.269D-01-0.211D+00 0.119D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=8.54D-06 MaxDP=9.98D-05 DE=-3.35D-06 OVMax= 1.13D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.8286241558681 Delta-E= -0.000000053564 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.8286241558681 IErMin= 6 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 2.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.427D-04-0.484D-04-0.202D-03 0.167D-01-0.208D+00 0.119D+01 + Coeff: 0.427D-04-0.484D-04-0.202D-03 0.167D-01-0.208D+00 0.119D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=1.64D-05 DE=-5.36D-08 OVMax= 1.30D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -76.8286241564468 Delta-E= -0.000000000579 Rises=F Damp=F + DIIS: error= 2.97D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.8286241564468 IErMin= 7 ErrMin= 2.97D-07 + ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D-04 0.276D-04-0.146D-03-0.244D-02 0.408D-01-0.285D+00 + Coeff-Com: 0.125D+01 + Coeff: -0.149D-04 0.276D-04-0.146D-03-0.244D-02 0.408D-01-0.285D+00 + Coeff: 0.125D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=2.31D-06 DE=-5.79D-10 OVMax= 1.01D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -76.8286241564518 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 6.76D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.8286241564518 IErMin= 8 ErrMin= 6.76D-08 + ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 1.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D-05-0.561D-05 0.446D-04 0.501D-03-0.929D-02 0.693D-01 + Coeff-Com: -0.376D+00 0.132D+01 + Coeff: 0.284D-05-0.561D-05 0.446D-04 0.501D-03-0.929D-02 0.693D-01 + Coeff: -0.376D+00 0.132D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=2.10D-08 MaxDP=3.70D-07 DE=-4.97D-12 OVMax= 1.92D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -76.8286241564517 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.37D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -76.8286241564518 IErMin= 9 ErrMin= 8.37D-09 + ErrMax= 8.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 4.51D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.512D-06 0.123D-05-0.118D-04-0.397D-04 0.119D-02-0.100D-01 + Coeff-Com: 0.598D-01-0.339D+00 0.129D+01 + Coeff: -0.512D-06 0.123D-05-0.118D-04-0.397D-04 0.119D-02-0.100D-01 + Coeff: 0.598D-01-0.339D+00 0.129D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=2.00D-09 MaxDP=3.56D-08 DE= 1.42D-13 OVMax= 3.18D-08 + + SCF Done: E(ROHF) = -76.8286241565 A.U. after 9 cycles + NFock= 9 Conv=0.20D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.671473460336D+01 PE=-2.284270531244D+02 EE= 5.004778834731D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:13:25 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 64 + NBasis= 64 NAE= 7 NBE= 7 NFC= 0 NFV= 0 + NROrb= 64 NOA= 7 NOB= 7 NVA= 57 NVB= 57 + + **** Warning!!: The largest alpha MO coefficient is 0.56112061D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.56112061D+02 + + Singles contribution to E2= -0.2065849353D-16 + Leave Link 801 at Fri Apr 5 14:13:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33296036 + LASXX= 115743 LTotXX= 115743 LenRXX= 240865 + LTotAB= 125122 MaxLAS= 573440 LenRXY= 0 + NonZer= 356608 LenScr= 1048576 LnRSAI= 573440 + LnScr1= 1441792 LExtra= 0 Total= 3304673 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33296036 + LASXX= 115743 LTotXX= 115743 LenRXX= 213714 + LTotAB= 97971 MaxLAS= 573440 LenRXY= 0 + NonZer= 329457 LenScr= 917504 LnRSAI= 573440 + LnScr1= 1441792 LExtra= 0 Total= 3146450 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1377812675D-01 E2= -0.3240260682D-01 + alpha-beta T2 = 0.8291243423D-01 E2= -0.2027498117D+00 + beta-beta T2 = 0.1377812675D-01 E2= -0.3240260682D-01 + ANorm= 0.1053787781D+01 + E2 = -0.2675550254D+00 EUMP2 = -0.77096179181815D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76828624156D+02 E(PMP2)= -0.77096179182D+02 + Leave Link 804 at Fri Apr 5 14:13:26 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2993450. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.19272836D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.0925754D-02 conv= 1.00D-05. + RLE energy= -0.2606526768 + E3= -0.12187706D-01 EROMP3= -0.77108366888D+02 + E4(SDQ)= -0.29077161D-02 ROMP4(SDQ)= -0.77111274604D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26046990 E(Corr)= -77.089094052 + NORM(A)= 0.10504121D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3935665D-01 conv= 1.00D-05. + RLE energy= -0.2640616793 + DE(Corr)= -0.27251036 E(CORR)= -77.101134517 Delta=-1.20D-02 + NORM(A)= 0.10516413D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.6632806D-01 conv= 1.00D-05. + RLE energy= -0.2765685304 + DE(Corr)= -0.27477420 E(CORR)= -77.103398358 Delta=-2.26D-03 + NORM(A)= 0.10583418D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1167996D-01 conv= 1.00D-05. + RLE energy= -0.2831774112 + DE(Corr)= -0.27971261 E(CORR)= -77.108336769 Delta=-4.94D-03 + NORM(A)= 0.10638888D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2298986D-02 conv= 1.00D-05. + RLE energy= -0.2835157063 + DE(Corr)= -0.28329005 E(CORR)= -77.111914210 Delta=-3.58D-03 + NORM(A)= 0.10644101D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3905023D-03 conv= 1.00D-05. + RLE energy= -0.2834004323 + DE(Corr)= -0.28343297 E(CORR)= -77.112057125 Delta=-1.43D-04 + NORM(A)= 0.10643631D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.9675383D-04 conv= 1.00D-05. + RLE energy= -0.2833937278 + DE(Corr)= -0.28339655 E(CORR)= -77.112020709 Delta= 3.64D-05 + NORM(A)= 0.10643611D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1617180D-04 conv= 1.00D-05. + RLE energy= -0.2833974973 + DE(Corr)= -0.28339772 E(CORR)= -77.112021874 Delta=-1.16D-06 + NORM(A)= 0.10643625D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.8966448D-05 conv= 1.00D-05. + RLE energy= -0.2833969695 + DE(Corr)= -0.28339681 E(CORR)= -77.112020966 Delta= 9.08D-07 + NORM(A)= 0.10643624D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0334299D-05 conv= 1.00D-05. + RLE energy= -0.2833970358 + DE(Corr)= -0.28339704 E(CORR)= -77.112021193 Delta=-2.27D-07 + NORM(A)= 0.10643624D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.1983226D-06 conv= 1.00D-05. + RLE energy= -0.2833970531 + DE(Corr)= -0.28339704 E(CORR)= -77.112021193 Delta=-2.35D-10 + NORM(A)= 0.10643625D+01 + CI/CC converged in 11 iterations to DelEn=-2.35D-10 Conv= 1.00D-07 ErrA1= 6.20D-06 Conv= 1.00D-05 + Largest amplitude= 7.04D-02 + Time for triples= 112.20 seconds. + T4(CCSD)= -0.12674642D-01 + T5(CCSD)= 0.42556239D-03 + CCSD(T)= -0.77124270273D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:20:21 2019, MaxMem= 33554432 cpu: 121.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) + (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU) + (DLTU) (SGU) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) + (PIG) (SGG) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) + (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -11.25222 -11.24841 -1.03518 -0.76767 -0.68095 + Alpha occ. eigenvalues -- -0.41197 -0.41197 + Alpha virt. eigenvalues -- 0.03752 0.03987 0.10843 0.10843 0.12015 + Alpha virt. eigenvalues -- 0.12015 0.13056 0.13895 0.17781 0.23241 + Alpha virt. eigenvalues -- 0.23241 0.26000 0.33426 0.35878 0.39026 + Alpha virt. eigenvalues -- 0.39026 0.42785 0.42785 0.48951 0.48951 + Alpha virt. eigenvalues -- 0.53380 0.54182 0.57483 0.59708 0.59708 + Alpha virt. eigenvalues -- 0.67696 0.77166 0.77166 0.83358 0.85088 + Alpha virt. eigenvalues -- 0.85088 0.86382 0.86382 0.99190 1.18763 + Alpha virt. eigenvalues -- 1.18763 1.25391 1.40104 1.55978 1.55978 + Alpha virt. eigenvalues -- 1.65023 1.65288 1.65288 1.67781 1.90457 + Alpha virt. eigenvalues -- 1.90457 1.94128 1.94128 2.16301 2.16301 + Alpha virt. eigenvalues -- 2.49190 2.58121 2.64039 2.79799 2.79799 + Alpha virt. eigenvalues -- 3.88742 4.06302 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -11.25222 -11.24841 -1.03518 -0.76767 -0.68095 + 1 1 C 1S 0.70480 0.70593 -0.16722 0.10614 -0.00470 + 2 2S 0.01380 0.01582 0.31679 -0.21452 0.01104 + 3 3S -0.00697 -0.04956 0.27391 -0.28684 -0.15276 + 4 4S -0.00483 -0.03315 -0.00153 0.48750 -0.02773 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00065 -0.00007 -0.16448 -0.20222 0.38061 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00125 0.02366 0.01715 0.18482 -0.02559 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00212 0.00855 0.00935 -0.11334 -0.01283 + 14 8D 0 0.00171 0.00138 0.02152 -0.00882 0.00465 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00309 -0.00525 -0.01312 0.00542 0.02413 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.70480 -0.70593 -0.16722 -0.10614 -0.00470 + 25 2S 0.01380 -0.01582 0.31679 0.21452 0.01104 + 26 3S -0.00697 0.04956 0.27391 0.28684 -0.15276 + 27 4S -0.00483 0.03315 -0.00153 -0.48750 -0.02773 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00065 -0.00007 0.16448 -0.20222 -0.38061 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00125 0.02366 -0.01715 0.18482 0.02559 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00212 0.00855 -0.00935 -0.11334 0.01283 + 37 8D 0 0.00171 -0.00138 0.02152 0.00882 0.00465 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00309 0.00525 -0.01312 -0.00542 0.02413 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00080 0.00055 0.09189 0.29903 0.29494 + 48 2S 0.00843 0.00084 -0.05251 0.30905 0.27577 + 49 3S 0.00203 0.00330 0.00285 -0.03778 0.01404 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ -0.00102 0.00069 0.01647 0.02733 0.02010 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00146 0.00074 -0.02572 0.07381 0.08558 + 56 4 H 1S -0.00080 -0.00055 0.09189 -0.29903 0.29494 + 57 2S 0.00843 -0.00084 -0.05251 -0.30905 0.27577 + 58 3S 0.00203 -0.00330 0.00285 0.03778 0.01404 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00102 0.00069 -0.01647 0.02733 -0.02010 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ -0.00146 0.00074 0.02572 0.07381 -0.08558 + 6 7 8 9 10 + (PIU)--O (PIU)--O (SGG)--V (SGU)--V (PIG)--V + Eigenvalues -- -0.41197 -0.41197 0.03752 0.03987 0.10843 + 1 1 C 1S 0.00000 0.00000 -0.01964 0.00981 0.00000 + 2 2S 0.00000 0.00000 0.00209 -0.05454 0.00000 + 3 3S 0.00000 0.00000 0.31754 1.31002 0.00000 + 4 4S 0.00000 0.00000 2.37517 14.09034 0.00000 + 5 5PX 0.40646 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.40646 0.00000 0.00000 0.14524 + 7 5PZ 0.00000 0.00000 0.03182 -0.02749 0.00000 + 8 6PX 0.24960 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.24960 0.00000 0.00000 -0.02715 + 10 6PZ 0.00000 0.00000 0.24302 -1.11014 0.00000 + 11 7PX 0.02233 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.02233 0.00000 0.00000 2.08531 + 13 7PZ 0.00000 0.00000 1.14956 -6.09275 0.00000 + 14 8D 0 0.00000 0.00000 0.00297 0.01215 0.00000 + 15 8D+1 -0.03300 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.03300 0.00000 0.00000 0.02652 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.16604 0.16930 0.00000 + 20 9D+1 0.00300 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00300 0.00000 0.00000 0.13005 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.01964 -0.00981 0.00000 + 25 2S 0.00000 0.00000 0.00209 0.05454 0.00000 + 26 3S 0.00000 0.00000 0.31754 -1.31002 0.00000 + 27 4S 0.00000 0.00000 2.37517 -14.09034 0.00000 + 28 5PX 0.40646 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.40646 0.00000 0.00000 -0.14524 + 30 5PZ 0.00000 0.00000 -0.03182 -0.02749 0.00000 + 31 6PX 0.24960 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.24960 0.00000 0.00000 0.02715 + 33 6PZ 0.00000 0.00000 -0.24302 -1.11014 0.00000 + 34 7PX 0.02233 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.02233 0.00000 0.00000 -2.08531 + 36 7PZ 0.00000 0.00000 -1.14956 -6.09275 0.00000 + 37 8D 0 0.00000 0.00000 0.00297 -0.01215 0.00000 + 38 8D+1 0.03300 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.03300 0.00000 0.00000 0.02652 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.16604 -0.16930 0.00000 + 43 9D+1 -0.00300 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.00300 0.00000 0.00000 0.13005 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.01832 0.01110 0.00000 + 48 2S 0.00000 0.00000 -0.95023 -0.40192 0.00000 + 49 3S 0.00000 0.00000 -2.25162 -5.94074 0.00000 + 50 4PX 0.01756 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.01756 0.00000 0.00000 -0.01871 + 52 4PZ 0.00000 0.00000 0.00349 0.00630 0.00000 + 53 5PX -0.00310 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00000 -0.00310 0.00000 0.00000 0.09326 + 55 5PZ 0.00000 0.00000 -0.17983 -0.04666 0.00000 + 56 4 H 1S 0.00000 0.00000 0.01832 -0.01110 0.00000 + 57 2S 0.00000 0.00000 -0.95023 0.40192 0.00000 + 58 3S 0.00000 0.00000 -2.25162 5.94074 0.00000 + 59 4PX 0.01756 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.01756 0.00000 0.00000 0.01871 + 61 4PZ 0.00000 0.00000 -0.00349 0.00630 0.00000 + 62 5PX -0.00310 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00000 -0.00310 0.00000 0.00000 -0.09326 + 64 5PZ 0.00000 0.00000 0.17983 -0.04666 0.00000 + 11 12 13 14 15 + (PIG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V + Eigenvalues -- 0.10843 0.12015 0.12015 0.13056 0.13895 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.00535 -0.04557 + 2 2S 0.00000 0.00000 0.00000 0.00487 0.03341 + 3 3S 0.00000 0.00000 0.00000 0.91904 3.22121 + 4 4S 0.00000 0.00000 0.00000 1.55933 36.00182 + 5 5PX 0.14524 -0.09937 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.09937 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.09451 0.04967 + 8 6PX -0.02715 -0.21906 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.21906 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.37293 -2.31834 + 11 7PX 2.08531 0.61965 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.61965 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 2.75869 -13.88688 + 14 8D 0 0.00000 0.00000 0.00000 0.02880 0.02003 + 15 8D+1 0.02652 0.00805 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00805 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.16609 0.39627 + 20 9D+1 0.13005 0.01964 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.01964 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.00535 0.04557 + 25 2S 0.00000 0.00000 0.00000 0.00487 -0.03341 + 26 3S 0.00000 0.00000 0.00000 0.91904 -3.22121 + 27 4S 0.00000 0.00000 0.00000 1.55933 -36.00182 + 28 5PX -0.14524 -0.09937 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 -0.09937 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.09451 0.04967 + 31 6PX 0.02715 -0.21906 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 -0.21906 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.37293 -2.31834 + 34 7PX -2.08531 0.61965 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.61965 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -2.75869 -13.88688 + 37 8D 0 0.00000 0.00000 0.00000 0.02880 -0.02003 + 38 8D+1 0.02652 -0.00805 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.00805 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.16609 -0.39627 + 43 9D+1 0.13005 -0.01964 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 -0.01964 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 0.03912 0.01039 + 48 2S 0.00000 0.00000 0.00000 -0.92976 -0.60855 + 49 3S 0.00000 0.00000 0.00000 -1.15272 -9.36676 + 50 4PX -0.01871 0.00660 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00660 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 -0.02859 -0.00983 + 53 5PX 0.09326 -0.04579 0.00000 0.00000 0.00000 + 54 5PY 0.00000 0.00000 -0.04579 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 -0.29242 -0.14469 + 56 4 H 1S 0.00000 0.00000 0.00000 0.03912 -0.01039 + 57 2S 0.00000 0.00000 0.00000 -0.92976 0.60855 + 58 3S 0.00000 0.00000 0.00000 -1.15272 9.36676 + 59 4PX 0.01871 0.00660 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00660 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.02859 -0.00983 + 62 5PX -0.09326 -0.04579 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 -0.04579 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.29242 -0.14469 + 16 17 18 19 20 + (SGG)--V (PIG)--V (PIG)--V (SGU)--V (SGU)--V + Eigenvalues -- 0.17781 0.23241 0.23241 0.26000 0.33426 + 1 1 C 1S 0.01877 0.00000 0.00000 -0.03601 0.05667 + 2 2S -0.17224 0.00000 0.00000 0.01012 -0.28387 + 3 3S 0.44807 0.00000 0.00000 0.12867 5.92543 + 4 4S 5.38252 0.00000 0.00000 36.67298 56.11206 + 5 5PX 0.00000 -0.31899 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.31899 0.00000 0.00000 + 7 5PZ -0.04627 0.00000 0.00000 -0.01051 -0.09503 + 8 6PX 0.00000 -0.83557 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.83557 0.00000 0.00000 + 10 6PZ 0.55420 0.00000 0.00000 3.20841 -4.20268 + 11 7PX 0.00000 1.86227 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 1.86227 0.00000 0.00000 + 13 7PZ 2.64829 0.00000 0.00000 -8.90392 -17.97254 + 14 8D 0 -0.02765 0.00000 0.00000 -0.07590 0.06198 + 15 8D+1 0.00000 -0.03731 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.03731 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.51232 0.00000 0.00000 0.32749 0.93559 + 20 9D+1 0.00000 0.29496 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.29496 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.01877 0.00000 0.00000 0.03601 -0.05667 + 25 2S -0.17224 0.00000 0.00000 -0.01012 0.28387 + 26 3S 0.44807 0.00000 0.00000 -0.12867 -5.92543 + 27 4S 5.38252 0.00000 0.00000 -36.67298 -56.11206 + 28 5PX 0.00000 0.31899 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.31899 0.00000 0.00000 + 30 5PZ 0.04627 0.00000 0.00000 -0.01051 -0.09503 + 31 6PX 0.00000 0.83557 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.83557 0.00000 0.00000 + 33 6PZ -0.55420 0.00000 0.00000 3.20841 -4.20268 + 34 7PX 0.00000 -1.86227 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 -1.86227 0.00000 0.00000 + 36 7PZ -2.64829 0.00000 0.00000 -8.90392 -17.97254 + 37 8D 0 -0.02765 0.00000 0.00000 0.07590 -0.06198 + 38 8D+1 0.00000 -0.03731 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.03731 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.51232 0.00000 0.00000 -0.32749 -0.93559 + 43 9D+1 0.00000 0.29496 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.29496 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.09817 0.00000 0.00000 0.17004 -0.09263 + 48 2S -2.90854 0.00000 0.00000 6.24617 -0.28796 + 49 3S -3.17678 0.00000 0.00000 -3.06565 -9.09569 + 50 4PX 0.00000 0.00954 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00954 0.00000 0.00000 + 52 4PZ -0.01025 0.00000 0.00000 -0.01279 0.02868 + 53 5PX 0.00000 0.51952 0.00000 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.51952 0.00000 0.00000 + 55 5PZ -0.53837 0.00000 0.00000 1.11640 0.33492 + 56 4 H 1S -0.09817 0.00000 0.00000 -0.17004 0.09263 + 57 2S -2.90854 0.00000 0.00000 -6.24617 0.28796 + 58 3S -3.17678 0.00000 0.00000 3.06565 9.09569 + 59 4PX 0.00000 -0.00954 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 -0.00954 0.00000 0.00000 + 61 4PZ 0.01025 0.00000 0.00000 -0.01279 0.02868 + 62 5PX 0.00000 -0.51952 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 -0.51952 0.00000 0.00000 + 64 5PZ 0.53837 0.00000 0.00000 1.11640 0.33492 + 21 22 23 24 25 + (SGG)--V (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.35878 0.39026 0.39026 0.42785 0.42785 + 1 1 C 1S -0.01834 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.02119 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.43619 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.78500 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.05758 0.00000 0.00000 + 6 5PY 0.00000 -0.05758 0.00000 0.00000 0.00000 + 7 5PZ 0.25852 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.89051 0.00000 0.00000 + 9 6PY 0.00000 -0.89051 0.00000 0.00000 0.00000 + 10 6PZ 0.39072 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.29115 0.00000 0.00000 + 12 7PY 0.00000 -0.29115 0.00000 0.00000 0.00000 + 13 7PZ 2.59382 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.01263 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.05007 0.00000 0.00000 + 16 8D-1 0.00000 0.05007 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.01127 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01127 + 19 9D 0 -0.22470 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 -0.53741 0.00000 0.00000 + 21 9D-1 0.00000 -0.53741 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.55091 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.55091 + 24 2 C 1S -0.01834 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.02119 0.00000 0.00000 0.00000 0.00000 + 26 3S 0.43619 0.00000 0.00000 0.00000 0.00000 + 27 4S 1.78500 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 -0.05758 0.00000 0.00000 + 29 5PY 0.00000 -0.05758 0.00000 0.00000 0.00000 + 30 5PZ -0.25852 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 -0.89051 0.00000 0.00000 + 32 6PY 0.00000 -0.89051 0.00000 0.00000 0.00000 + 33 6PZ -0.39072 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 -0.29115 0.00000 0.00000 + 35 7PY 0.00000 -0.29115 0.00000 0.00000 0.00000 + 36 7PZ -2.59382 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.01263 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 -0.05007 0.00000 0.00000 + 39 8D-1 0.00000 -0.05007 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 -0.01127 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01127 + 42 9D 0 -0.22470 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.53741 0.00000 0.00000 + 44 9D-1 0.00000 0.53741 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.55091 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.55091 + 47 3 H 1S -0.10072 0.00000 0.00000 0.00000 0.00000 + 48 2S -1.18342 0.00000 0.00000 0.00000 0.00000 + 49 3S -1.00327 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 -0.01074 0.00000 0.00000 + 51 4PY 0.00000 -0.01074 0.00000 0.00000 0.00000 + 52 4PZ -0.01524 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 1.64587 0.00000 0.00000 + 54 5PY 0.00000 1.64587 0.00000 0.00000 0.00000 + 55 5PZ 0.60942 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S -0.10072 0.00000 0.00000 0.00000 0.00000 + 57 2S -1.18342 0.00000 0.00000 0.00000 0.00000 + 58 3S -1.00327 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 -0.01074 0.00000 0.00000 + 60 4PY 0.00000 -0.01074 0.00000 0.00000 0.00000 + 61 4PZ 0.01524 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 1.64587 0.00000 0.00000 + 63 5PY 0.00000 1.64587 0.00000 0.00000 0.00000 + 64 5PZ -0.60942 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGG)--V + Eigenvalues -- 0.48951 0.48951 0.53380 0.54182 0.57483 + 1 1 C 1S 0.00000 0.00000 -0.09750 0.03933 0.03791 + 2 2S 0.00000 0.00000 -0.06329 -0.11224 0.06873 + 3 3S 0.00000 0.00000 0.78860 -3.43123 -9.85664 + 4 4S 0.00000 0.00000 5.31651 19.88496 -2.03671 + 5 5PX 0.24119 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.24119 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.00876 0.11115 -0.11645 + 8 6PX -2.63471 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -2.63471 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.79545 10.64936 -4.50492 + 11 7PX 1.55435 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 1.55435 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 2.50538 -3.01690 -0.71580 + 14 8D 0 0.00000 0.00000 0.02556 -0.03574 -0.02625 + 15 8D+1 -0.02862 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.02862 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 1.64572 0.33597 0.87990 + 20 9D+1 3.59429 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 3.59429 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.09750 -0.03933 0.03791 + 25 2S 0.00000 0.00000 -0.06329 0.11224 0.06873 + 26 3S 0.00000 0.00000 0.78860 3.43123 -9.85664 + 27 4S 0.00000 0.00000 5.31651 -19.88496 -2.03671 + 28 5PX -0.24119 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 -0.24119 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00876 0.11115 0.11645 + 31 6PX 2.63471 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 2.63471 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.79545 10.64936 4.50492 + 34 7PX -1.55435 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -1.55435 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -2.50538 -3.01690 0.71580 + 37 8D 0 0.00000 0.00000 0.02556 0.03574 -0.02625 + 38 8D+1 -0.02862 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 -0.02862 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 1.64572 -0.33597 0.87990 + 43 9D+1 3.59429 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 3.59429 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.06009 -0.23797 0.00158 + 48 2S 0.00000 0.00000 -5.08307 13.12898 9.89687 + 49 3S 0.00000 0.00000 -2.42295 -0.01841 0.87425 + 50 4PX -0.00255 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 -0.00255 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00522 -0.00107 0.02119 + 53 5PX 3.11345 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00000 3.11345 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 -0.32166 3.40201 4.70547 + 56 4 H 1S 0.00000 0.00000 0.06009 0.23797 0.00158 + 57 2S 0.00000 0.00000 -5.08307 -13.12898 9.89687 + 58 3S 0.00000 0.00000 -2.42295 0.01841 0.87425 + 59 4PX 0.00255 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00255 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 -0.00522 -0.00107 -0.02119 + 62 5PX -3.11345 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00000 -3.11345 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 0.32166 3.40201 -4.70547 + 31 32 33 34 35 + (DLTU)-- (DLTU)-- (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.59708 0.59708 0.67696 0.77166 0.77166 + 1 1 C 1S 0.00000 0.00000 -0.03468 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.17743 0.00000 0.00000 + 3 3S 0.00000 0.00000 -9.28592 0.00000 0.00000 + 4 4S 0.00000 0.00000 40.07993 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.48085 + 6 5PY 0.00000 0.00000 0.00000 -0.48085 0.00000 + 7 5PZ 0.00000 0.00000 -0.01788 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 2.13292 + 9 6PY 0.00000 0.00000 0.00000 2.13292 0.00000 + 10 6PZ 0.00000 0.00000 19.74438 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.11373 + 12 7PY 0.00000 0.00000 0.00000 -0.11373 0.00000 + 13 7PZ 0.00000 0.00000 -10.17970 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.13839 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.04912 + 16 8D-1 0.00000 0.00000 0.00000 0.04912 0.00000 + 17 8D+2 -0.05021 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 -0.05021 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -2.12185 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 1.55502 + 21 9D-1 0.00000 0.00000 0.00000 1.55502 0.00000 + 22 9D+2 1.28154 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 1.28154 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.03468 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.17743 0.00000 0.00000 + 26 3S 0.00000 0.00000 9.28592 0.00000 0.00000 + 27 4S 0.00000 0.00000 -40.07993 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.48085 + 29 5PY 0.00000 0.00000 0.00000 -0.48085 0.00000 + 30 5PZ 0.00000 0.00000 -0.01788 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 2.13292 + 32 6PY 0.00000 0.00000 0.00000 2.13292 0.00000 + 33 6PZ 0.00000 0.00000 19.74438 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.11373 + 35 7PY 0.00000 0.00000 0.00000 -0.11373 0.00000 + 36 7PZ 0.00000 0.00000 -10.17970 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.13839 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.04912 + 39 8D-1 0.00000 0.00000 0.00000 -0.04912 0.00000 + 40 8D+2 0.05021 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.05021 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 2.12185 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -1.55502 + 44 9D-1 0.00000 0.00000 0.00000 -1.55502 0.00000 + 45 9D+2 -1.28154 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 -1.28154 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.13069 0.00000 0.00000 + 48 2S 0.00000 0.00000 20.57299 0.00000 0.00000 + 49 3S 0.00000 0.00000 -3.89042 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.01103 + 51 4PY 0.00000 0.00000 0.00000 -0.01103 0.00000 + 52 4PZ 0.00000 0.00000 -0.07437 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -1.78178 + 54 5PY 0.00000 0.00000 0.00000 -1.78178 0.00000 + 55 5PZ 0.00000 0.00000 8.28612 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00000 -0.13069 0.00000 0.00000 + 57 2S 0.00000 0.00000 -20.57299 0.00000 0.00000 + 58 3S 0.00000 0.00000 3.89042 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 -0.01103 + 60 4PY 0.00000 0.00000 0.00000 -0.01103 0.00000 + 61 4PZ 0.00000 0.00000 -0.07437 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -1.78178 + 63 5PY 0.00000 0.00000 0.00000 -1.78178 0.00000 + 64 5PZ 0.00000 0.00000 8.28612 0.00000 0.00000 + 36 37 38 39 40 + (SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.83358 0.85088 0.85088 0.86382 0.86382 + 1 1 C 1S -0.17252 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.11581 0.00000 0.00000 0.00000 0.00000 + 3 3S 32.15944 0.00000 0.00000 0.00000 0.00000 + 4 4S 34.04017 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.48037 0.54054 0.00000 + 6 5PY 0.00000 0.48037 0.00000 0.00000 0.54054 + 7 5PZ 0.07900 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.93222 6.94460 0.00000 + 9 6PY 0.00000 0.93222 0.00000 0.00000 6.94460 + 10 6PZ -28.52193 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.23500 -0.10753 0.00000 + 12 7PY 0.00000 0.23500 0.00000 0.00000 -0.10753 + 13 7PZ -10.89664 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.16098 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.05823 0.16196 0.00000 + 16 8D-1 0.00000 -0.05823 0.00000 0.00000 0.16196 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 4.37512 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 1.64848 -6.79548 0.00000 + 21 9D-1 0.00000 1.64848 0.00000 0.00000 -6.79548 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.17252 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.11581 0.00000 0.00000 0.00000 0.00000 + 26 3S -32.15944 0.00000 0.00000 0.00000 0.00000 + 27 4S -34.04017 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.48037 -0.54054 0.00000 + 29 5PY 0.00000 0.48037 0.00000 0.00000 -0.54054 + 30 5PZ 0.07900 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.93222 -6.94460 0.00000 + 32 6PY 0.00000 0.93222 0.00000 0.00000 -6.94460 + 33 6PZ -28.52193 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.23500 0.10753 0.00000 + 35 7PY 0.00000 0.23500 0.00000 0.00000 0.10753 + 36 7PZ -10.89664 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.16098 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.05823 0.16196 0.00000 + 39 8D-1 0.00000 0.05823 0.00000 0.00000 0.16196 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -4.37512 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -1.64848 -6.79548 0.00000 + 44 9D-1 0.00000 -1.64848 0.00000 0.00000 -6.79548 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.18287 0.00000 0.00000 0.00000 0.00000 + 48 2S -14.35006 0.00000 0.00000 0.00000 0.00000 + 49 3S -5.25451 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.08185 -0.05179 0.00000 + 51 4PY 0.00000 0.08185 0.00000 0.00000 -0.05179 + 52 4PZ 0.02305 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -1.54263 -3.17010 0.00000 + 54 5PY 0.00000 -1.54263 0.00000 0.00000 -3.17010 + 55 5PZ -4.89372 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S -0.18287 0.00000 0.00000 0.00000 0.00000 + 57 2S 14.35006 0.00000 0.00000 0.00000 0.00000 + 58 3S 5.25451 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.08185 0.05179 0.00000 + 60 4PY 0.00000 0.08185 0.00000 0.00000 0.05179 + 61 4PZ 0.02305 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 -1.54263 3.17010 0.00000 + 63 5PY 0.00000 -1.54263 0.00000 0.00000 3.17010 + 64 5PZ -4.89372 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (SGG)--V (PIG)--V (PIG)--V (SGU)--V (SGG)--V + Eigenvalues -- 0.99190 1.18763 1.18763 1.25391 1.40104 + 1 1 C 1S 0.03942 0.00000 0.00000 -0.06944 0.01805 + 2 2S -0.27857 0.00000 0.00000 0.00632 0.39476 + 3 3S 4.43044 0.00000 0.00000 -2.07352 10.48596 + 4 4S 1.01082 0.00000 0.00000 2.93991 0.85585 + 5 5PX 0.00000 -0.48147 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.48147 0.00000 0.00000 + 7 5PZ -0.36815 0.00000 0.00000 -0.65282 -0.53810 + 8 6PX 0.00000 11.89524 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 11.89524 0.00000 0.00000 + 10 6PZ 2.71050 0.00000 0.00000 6.95629 7.22510 + 11 7PX 0.00000 -0.73072 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.73072 0.00000 0.00000 + 13 7PZ 1.54251 0.00000 0.00000 0.54203 0.56582 + 14 8D 0 0.24941 0.00000 0.00000 -0.48105 0.03780 + 15 8D+1 0.00000 -0.13167 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.13167 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -1.08192 0.00000 0.00000 0.96383 -1.49990 + 20 9D+1 0.00000 -8.18100 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -8.18100 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.03942 0.00000 0.00000 0.06944 0.01805 + 25 2S -0.27857 0.00000 0.00000 -0.00632 0.39476 + 26 3S 4.43044 0.00000 0.00000 2.07352 10.48596 + 27 4S 1.01082 0.00000 0.00000 -2.93991 0.85585 + 28 5PX 0.00000 0.48147 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.48147 0.00000 0.00000 + 30 5PZ 0.36815 0.00000 0.00000 -0.65282 0.53810 + 31 6PX 0.00000 -11.89524 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 -11.89524 0.00000 0.00000 + 33 6PZ -2.71050 0.00000 0.00000 6.95629 -7.22510 + 34 7PX 0.00000 0.73072 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.73072 0.00000 0.00000 + 36 7PZ -1.54251 0.00000 0.00000 0.54203 -0.56582 + 37 8D 0 0.24941 0.00000 0.00000 0.48105 0.03780 + 38 8D+1 0.00000 -0.13167 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.13167 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -1.08192 0.00000 0.00000 -0.96383 -1.49990 + 43 9D+1 0.00000 -8.18100 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 -8.18100 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.65375 0.00000 0.00000 0.20615 -0.81806 + 48 2S -4.36970 0.00000 0.00000 6.95465 -9.30903 + 49 3S -0.51931 0.00000 0.00000 0.83469 -0.31751 + 50 4PX 0.00000 0.10217 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.10217 0.00000 0.00000 + 52 4PZ -0.26405 0.00000 0.00000 0.04974 0.01210 + 53 5PX 0.00000 -2.88694 0.00000 0.00000 0.00000 + 54 5PY 0.00000 0.00000 -2.88694 0.00000 0.00000 + 55 5PZ -1.21392 0.00000 0.00000 1.21958 -3.80249 + 56 4 H 1S 0.65375 0.00000 0.00000 -0.20615 -0.81806 + 57 2S -4.36970 0.00000 0.00000 -6.95465 -9.30903 + 58 3S -0.51931 0.00000 0.00000 -0.83469 -0.31751 + 59 4PX 0.00000 -0.10217 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 -0.10217 0.00000 0.00000 + 61 4PZ 0.26405 0.00000 0.00000 0.04974 -0.01210 + 62 5PX 0.00000 2.88694 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 2.88694 0.00000 0.00000 + 64 5PZ 1.21392 0.00000 0.00000 1.21958 3.80249 + 46 47 48 49 50 + (DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 1.55978 1.55978 1.65023 1.65288 1.65288 + 1 1 C 1S 0.00000 0.00000 0.05995 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.02671 0.00000 0.00000 + 3 3S 0.00000 0.00000 -23.88797 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.28014 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.13624 + 6 5PY 0.00000 0.00000 0.00000 -0.13624 0.00000 + 7 5PZ 0.00000 0.00000 0.50357 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.25724 + 9 6PY 0.00000 0.00000 0.00000 1.25724 0.00000 + 10 6PZ 0.00000 0.00000 26.87295 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02866 + 12 7PY 0.00000 0.00000 0.00000 -0.02866 0.00000 + 13 7PZ 0.00000 0.00000 0.35071 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.63550 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.57980 + 16 8D-1 0.00000 0.00000 0.00000 -0.57980 0.00000 + 17 8D+2 0.75248 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.75248 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -1.32176 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 1.52511 + 21 9D-1 0.00000 0.00000 0.00000 1.52511 0.00000 + 22 9D+2 -0.34073 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -0.34073 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.05995 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.02671 0.00000 0.00000 + 26 3S 0.00000 0.00000 23.88797 0.00000 0.00000 + 27 4S 0.00000 0.00000 -4.28014 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.13624 + 29 5PY 0.00000 0.00000 0.00000 -0.13624 0.00000 + 30 5PZ 0.00000 0.00000 0.50357 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 1.25724 + 32 6PY 0.00000 0.00000 0.00000 1.25724 0.00000 + 33 6PZ 0.00000 0.00000 26.87295 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.02866 + 35 7PY 0.00000 0.00000 0.00000 -0.02866 0.00000 + 36 7PZ 0.00000 0.00000 0.35071 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.63550 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.57980 + 39 8D-1 0.00000 0.00000 0.00000 0.57980 0.00000 + 40 8D+2 0.75248 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.75248 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 1.32176 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -1.52511 + 44 9D-1 0.00000 0.00000 0.00000 -1.52511 0.00000 + 45 9D+2 -0.34073 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 -0.34073 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 1.15168 0.00000 0.00000 + 48 2S 0.00000 0.00000 17.70988 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.74983 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.40323 + 51 4PY 0.00000 0.00000 0.00000 -0.40323 0.00000 + 52 4PZ 0.00000 0.00000 -0.49253 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -1.04149 + 54 5PY 0.00000 0.00000 0.00000 -1.04149 0.00000 + 55 5PZ 0.00000 0.00000 5.29466 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00000 -1.15168 0.00000 0.00000 + 57 2S 0.00000 0.00000 -17.70988 0.00000 0.00000 + 58 3S 0.00000 0.00000 -0.74983 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 -0.40323 + 60 4PY 0.00000 0.00000 0.00000 -0.40323 0.00000 + 61 4PZ 0.00000 0.00000 -0.49253 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -1.04149 + 63 5PY 0.00000 0.00000 0.00000 -1.04149 0.00000 + 64 5PZ 0.00000 0.00000 5.29466 0.00000 0.00000 + 51 52 53 54 55 + (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V + Eigenvalues -- 1.67781 1.90457 1.90457 1.94128 1.94128 + 1 1 C 1S 0.09317 0.00000 0.00000 0.00000 0.00000 + 2 2S 1.36074 0.00000 0.00000 0.00000 0.00000 + 3 3S -5.76150 0.00000 0.00000 0.00000 0.00000 + 4 4S -3.88692 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.54022 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.54022 + 7 5PZ 0.14718 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 7.91198 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 7.91198 + 10 6PZ -2.64083 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.14168 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.14168 + 13 7PZ -1.84756 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.38247 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.52055 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.52055 + 17 8D+2 0.00000 0.00000 0.91757 0.00000 0.00000 + 18 8D-2 0.00000 0.91757 0.00000 0.00000 0.00000 + 19 9D 0 -1.57479 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -6.02742 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -6.02742 + 22 9D+2 0.00000 0.00000 -0.58770 0.00000 0.00000 + 23 9D-2 0.00000 -0.58770 0.00000 0.00000 0.00000 + 24 2 C 1S 0.09317 0.00000 0.00000 0.00000 0.00000 + 25 2S 1.36074 0.00000 0.00000 0.00000 0.00000 + 26 3S -5.76150 0.00000 0.00000 0.00000 0.00000 + 27 4S -3.88692 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.54022 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.54022 + 30 5PZ -0.14718 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -7.91198 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 -7.91198 + 33 6PZ 2.64083 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -0.14168 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.14168 + 36 7PZ 1.84756 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.38247 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.52055 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.52055 + 40 8D+2 0.00000 0.00000 -0.91757 0.00000 0.00000 + 41 8D-2 0.00000 -0.91757 0.00000 0.00000 0.00000 + 42 9D 0 -1.57479 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 -6.02742 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -6.02742 + 45 9D+2 0.00000 0.00000 0.58770 0.00000 0.00000 + 46 9D-2 0.00000 0.58770 0.00000 0.00000 0.00000 + 47 3 H 1S 0.34624 0.00000 0.00000 0.00000 0.00000 + 48 2S 7.64636 0.00000 0.00000 0.00000 0.00000 + 49 3S 1.63741 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 -0.65989 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00000 -0.65989 + 52 4PZ 0.23698 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 -1.87550 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00000 -1.87550 + 55 5PZ 1.58499 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.34624 0.00000 0.00000 0.00000 0.00000 + 57 2S 7.64636 0.00000 0.00000 0.00000 0.00000 + 58 3S 1.63741 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.65989 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.65989 + 61 4PZ -0.23698 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 1.87550 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 1.87550 + 64 5PZ -1.58499 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (PIU)--V (PIU)--V (SGU)--V (SGG)--V (SGU)--V + Eigenvalues -- 2.16301 2.16301 2.49190 2.58121 2.64039 + 1 1 C 1S 0.00000 0.00000 -0.26505 0.11323 -0.07050 + 2 2S 0.00000 0.00000 -2.78621 1.74277 -0.81893 + 3 3S 0.00000 0.00000 51.03284 -1.83922 9.86879 + 4 4S 0.00000 0.00000 33.20488 -1.12213 17.22282 + 5 5PX 0.00000 -0.34165 0.00000 0.00000 0.00000 + 6 5PY -0.34165 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.13291 0.47356 -1.14734 + 8 6PX 0.00000 0.30027 0.00000 0.00000 0.00000 + 9 6PY 0.30027 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -32.59465 0.03529 -3.54608 + 11 7PX 0.00000 0.07329 0.00000 0.00000 0.00000 + 12 7PY 0.07329 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -9.51979 -0.06840 -4.91361 + 14 8D 0 0.00000 0.00000 0.43335 -0.01372 0.13621 + 15 8D+1 0.00000 -0.54869 0.00000 0.00000 0.00000 + 16 8D-1 -0.54869 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 5.49633 -1.07473 0.98426 + 20 9D+1 0.00000 0.27046 0.00000 0.00000 0.00000 + 21 9D-1 0.27046 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.26505 0.11323 0.07050 + 25 2S 0.00000 0.00000 2.78621 1.74277 0.81893 + 26 3S 0.00000 0.00000 -51.03284 -1.83922 -9.86879 + 27 4S 0.00000 0.00000 -33.20488 -1.12213 -17.22282 + 28 5PX 0.00000 -0.34165 0.00000 0.00000 0.00000 + 29 5PY -0.34165 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.13291 -0.47356 -1.14734 + 31 6PX 0.00000 0.30027 0.00000 0.00000 0.00000 + 32 6PY 0.30027 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -32.59465 -0.03529 -3.54608 + 34 7PX 0.00000 0.07329 0.00000 0.00000 0.00000 + 35 7PY 0.07329 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -9.51979 0.06840 -4.91361 + 37 8D 0 0.00000 0.00000 -0.43335 -0.01372 -0.13621 + 38 8D+1 0.00000 0.54869 0.00000 0.00000 0.00000 + 39 8D-1 0.54869 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -5.49633 -1.07473 -0.98426 + 43 9D+1 0.00000 -0.27046 0.00000 0.00000 0.00000 + 44 9D-1 -0.27046 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.54734 -0.11408 -0.26723 + 48 2S 0.00000 0.00000 -9.49083 2.08196 1.62504 + 49 3S 0.00000 0.00000 -4.12414 0.43116 -2.16879 + 50 4PX 0.00000 0.80995 0.00000 0.00000 0.00000 + 51 4PY 0.80995 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.45927 -0.96771 -0.93458 + 53 5PX 0.00000 -0.53949 0.00000 0.00000 0.00000 + 54 5PY -0.53949 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 -3.36854 0.69980 0.88327 + 56 4 H 1S 0.00000 0.00000 -0.54734 -0.11408 0.26723 + 57 2S 0.00000 0.00000 9.49083 2.08196 -1.62504 + 58 3S 0.00000 0.00000 4.12414 0.43116 2.16879 + 59 4PX 0.00000 0.80995 0.00000 0.00000 0.00000 + 60 4PY 0.80995 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.45927 0.96771 -0.93458 + 62 5PX 0.00000 -0.53949 0.00000 0.00000 0.00000 + 63 5PY -0.53949 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 -3.36854 -0.69980 0.88327 + 61 62 63 64 + (PIG)--V (PIG)--V (SGG)--V (SGU)--V + Eigenvalues -- 2.79799 2.79799 3.88742 4.06302 + 1 1 C 1S 0.00000 0.00000 0.30341 -0.04962 + 2 2S 0.00000 0.00000 1.68659 1.00302 + 3 3S 0.00000 0.00000 -4.16245 31.54113 + 4 4S 0.00000 0.00000 -2.22159 10.70367 + 5 5PX 0.32426 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.32426 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -1.10817 -1.05248 + 8 6PX 1.43831 0.00000 0.00000 0.00000 + 9 6PY 0.00000 1.43831 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.77910 -19.22819 + 11 7PX 0.13742 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.13742 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -1.08208 -3.20551 + 14 8D 0 0.00000 0.00000 -1.49556 2.75912 + 15 8D+1 -1.43562 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -1.43562 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -1.46545 2.88652 + 20 9D+1 -0.51634 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.51634 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.30341 0.04962 + 25 2S 0.00000 0.00000 1.68659 -1.00302 + 26 3S 0.00000 0.00000 -4.16245 -31.54113 + 27 4S 0.00000 0.00000 -2.22159 -10.70367 + 28 5PX -0.32426 0.00000 0.00000 0.00000 + 29 5PY 0.00000 -0.32426 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 1.10817 -1.05248 + 31 6PX -1.43831 0.00000 0.00000 0.00000 + 32 6PY 0.00000 -1.43831 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.77910 -19.22819 + 34 7PX -0.13742 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -0.13742 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 1.08208 -3.20551 + 37 8D 0 0.00000 0.00000 -1.49556 -2.75912 + 38 8D+1 -1.43562 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 -1.43562 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -1.46545 -2.88652 + 43 9D+1 -0.51634 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.51634 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 1.92919 2.25348 + 48 2S 0.00000 0.00000 4.19084 -6.07350 + 49 3S 0.00000 0.00000 0.92322 -1.42608 + 50 4PX -0.81864 0.00000 0.00000 0.00000 + 51 4PY 0.00000 -0.81864 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.91592 1.40359 + 53 5PX 0.22256 0.00000 0.00000 0.00000 + 54 5PY 0.00000 0.22256 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.71195 -2.01457 + 56 4 H 1S 0.00000 0.00000 1.92919 -2.25348 + 57 2S 0.00000 0.00000 4.19084 6.07350 + 58 3S 0.00000 0.00000 0.92322 1.42608 + 59 4PX 0.81864 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.81864 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 -0.91592 1.40359 + 62 5PX -0.22256 0.00000 0.00000 0.00000 + 63 5PY 0.00000 -0.22256 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 -0.71195 -2.01457 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03433 + 2 2S -0.05490 0.14694 + 3 3S -0.11543 0.14574 0.18314 + 4 4S 0.02533 -0.10596 -0.13434 0.23955 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.16521 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00466 -0.00452 -0.04519 -0.10888 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10145 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.03269 -0.03414 -0.04557 0.09001 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00908 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00900 0.02724 0.03662 -0.05519 0.00000 + 14 8D 0 -0.00238 0.00881 0.00763 -0.00452 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01341 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00323 -0.00518 -0.00855 0.00218 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00122 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.01513 -0.03170 0.01543 -0.03137 0.00000 + 25 2S -0.03170 0.05440 0.02424 0.10425 0.00000 + 26 3S 0.01543 0.02424 0.01367 0.14204 0.00000 + 27 4S -0.03137 0.10425 0.14204 -0.23796 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.16521 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.04769 0.09127 0.16121 -0.08827 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.10145 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.03994 -0.04441 -0.06280 0.08863 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00908 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00300 0.02166 0.02755 -0.05589 0.00000 + 37 8D 0 -0.00245 0.00498 0.00271 0.00417 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01341 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00303 -0.00269 -0.00596 -0.00345 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00122 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01481 -0.03178 -0.10568 0.13744 0.00000 + 48 2S 0.04682 -0.07976 -0.14526 0.14303 0.00000 + 49 3S -0.00079 0.00924 0.00930 -0.01893 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00714 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ -0.00018 -0.00043 -0.00643 0.01272 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00126 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.01328 -0.02301 -0.04134 0.03362 0.00000 + 56 4 H 1S -0.04944 0.09649 0.06592 -0.15407 0.00000 + 57 2S -0.01997 0.05281 0.03212 -0.15824 0.00000 + 58 3S 0.00257 -0.00707 -0.01205 0.01813 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00714 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00696 -0.01128 -0.00932 0.01388 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00126 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00343 -0.00864 -0.00108 0.03830 0.00000 + 6 7 8 9 10 + 6 5PY 0.16521 + 7 5PZ 0.00000 0.21281 + 8 6PX 0.00000 0.00000 0.06230 + 9 6PY 0.10145 0.00000 0.00000 0.06230 + 10 6PZ 0.00000 -0.04994 0.00000 0.00000 0.03567 + 11 7PX 0.00000 0.00000 0.00557 0.00000 0.00000 + 12 7PY 0.00908 0.00000 0.00000 0.00557 0.00000 + 13 7PZ 0.00000 0.01650 0.00000 0.00000 -0.02025 + 14 8D 0 0.00000 0.00002 0.00000 0.00000 -0.00135 + 15 8D+1 0.00000 0.00000 -0.00824 0.00000 0.00000 + 16 8D-1 -0.01341 0.00000 0.00000 -0.00824 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01025 0.00000 0.00000 0.00004 + 20 9D+1 0.00000 0.00000 0.00075 0.00000 0.00000 + 21 9D-1 0.00122 0.00000 0.00000 0.00075 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.04769 0.00000 0.00000 -0.03994 + 25 2S 0.00000 -0.09127 0.00000 0.00000 0.04441 + 26 3S 0.00000 -0.16121 0.00000 0.00000 0.06280 + 27 4S 0.00000 0.08827 0.00000 0.00000 -0.08863 + 28 5PX 0.00000 0.00000 0.10145 0.00000 0.00000 + 29 5PY 0.16521 0.00000 0.00000 0.10145 0.00000 + 30 5PZ 0.00000 -0.13103 0.00000 0.00000 -0.02481 + 31 6PX 0.00000 0.00000 0.06230 0.00000 0.00000 + 32 6PY 0.10145 0.00000 0.00000 0.06230 0.00000 + 33 6PZ 0.00000 -0.02481 0.00000 0.00000 0.03377 + 34 7PX 0.00000 0.00000 0.00557 0.00000 0.00000 + 35 7PY 0.00908 0.00000 0.00000 0.00557 0.00000 + 36 7PZ 0.00000 0.02934 0.00000 0.00000 -0.02124 + 37 8D 0 0.00000 -0.00355 0.00000 0.00000 0.00185 + 38 8D+1 0.00000 0.00000 0.00824 0.00000 0.00000 + 39 8D-1 0.01341 0.00000 0.00000 0.00824 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.01244 0.00000 0.00000 -0.00172 + 43 9D+1 0.00000 0.00000 -0.00075 0.00000 0.00000 + 44 9D-1 -0.00122 0.00000 0.00000 -0.00075 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.03668 0.00000 0.00000 0.04931 + 48 2S 0.00000 0.05111 0.00000 0.00000 0.04917 + 49 3S 0.00000 0.01252 0.00000 0.00000 -0.00722 + 50 4PX 0.00000 0.00000 0.00438 0.00000 0.00000 + 51 4PY 0.00714 0.00000 0.00000 0.00438 0.00000 + 52 4PZ 0.00000 -0.00058 0.00000 0.00000 0.00484 + 53 5PX 0.00000 0.00000 -0.00077 0.00000 0.00000 + 54 5PY -0.00126 0.00000 0.00000 -0.00077 0.00000 + 55 5PZ 0.00000 0.02188 0.00000 0.00000 0.01103 + 56 4 H 1S 0.00000 0.15761 0.00000 0.00000 -0.06125 + 57 2S 0.00000 0.17610 0.00000 0.00000 -0.06511 + 58 3S 0.00000 -0.00276 0.00000 0.00000 0.00659 + 59 4PX 0.00000 0.00000 0.00438 0.00000 0.00000 + 60 4PY 0.00714 0.00000 0.00000 0.00438 0.00000 + 61 4PZ 0.00000 -0.01047 0.00000 0.00000 0.00530 + 62 5PX 0.00000 0.00000 -0.00077 0.00000 0.00000 + 63 5PY -0.00126 0.00000 0.00000 -0.00077 0.00000 + 64 5PZ 0.00000 -0.05173 0.00000 0.00000 0.01629 + 11 12 13 14 15 + 11 7PX 0.00050 + 12 7PY 0.00000 0.00050 + 13 7PZ 0.00000 0.00000 0.01318 + 14 8D 0 0.00000 0.00000 0.00115 0.00057 + 15 8D+1 -0.00074 0.00000 0.00000 0.00000 0.00109 + 16 8D-1 0.00000 -0.00074 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00108 -0.00023 0.00000 + 20 9D+1 0.00007 0.00000 0.00000 0.00000 -0.00010 + 21 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00300 -0.00245 0.00000 + 25 2S 0.00000 0.00000 -0.02166 0.00498 0.00000 + 26 3S 0.00000 0.00000 -0.02755 0.00271 0.00000 + 27 4S 0.00000 0.00000 0.05589 0.00417 0.00000 + 28 5PX 0.00908 0.00000 0.00000 0.00000 -0.01341 + 29 5PY 0.00000 0.00908 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.02934 0.00355 0.00000 + 31 6PX 0.00557 0.00000 0.00000 0.00000 -0.00824 + 32 6PY 0.00000 0.00557 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.02124 -0.00185 0.00000 + 34 7PX 0.00050 0.00000 0.00000 0.00000 -0.00074 + 35 7PY 0.00000 0.00050 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.01266 0.00087 0.00000 + 37 8D 0 0.00000 0.00000 -0.00087 0.00041 0.00000 + 38 8D+1 0.00074 0.00000 0.00000 0.00000 -0.00109 + 39 8D-1 0.00000 0.00074 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00023 -0.00012 0.00000 + 43 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00010 + 44 9D-1 0.00000 -0.00007 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.03681 0.00071 0.00000 + 48 2S 0.00000 0.00000 -0.03907 -0.00256 0.00000 + 49 3S 0.00000 0.00000 0.00415 0.00047 0.00000 + 50 4PX 0.00039 0.00000 0.00000 0.00000 -0.00058 + 51 4PY 0.00000 0.00039 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 -0.00319 0.00021 0.00000 + 53 5PX -0.00007 0.00000 0.00000 0.00000 0.00010 + 54 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 -0.00970 -0.00080 0.00000 + 56 4 H 1S 0.00000 0.00000 0.03096 0.00598 0.00000 + 57 2S 0.00000 0.00000 0.03097 0.00289 0.00000 + 58 3S 0.00000 0.00000 -0.00447 -0.00021 0.00000 + 59 4PX 0.00039 0.00000 0.00000 0.00000 -0.00058 + 60 4PY 0.00000 0.00039 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 -0.00299 -0.00069 0.00000 + 62 5PX -0.00007 0.00000 0.00000 0.00000 0.00010 + 63 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 -0.00702 -0.00050 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00109 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00082 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 21 9D-1 -0.00010 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00303 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00269 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00596 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00345 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00122 + 29 5PY -0.01341 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.01244 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00075 + 32 6PY -0.00824 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00172 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 35 7PY -0.00074 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00012 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00010 + 39 8D-1 -0.00109 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00071 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 44 9D-1 0.00010 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 0.00753 0.00000 + 48 2S 0.00000 0.00000 0.00000 0.00899 0.00000 + 49 3S 0.00000 0.00000 0.00000 0.00007 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 51 4PY -0.00058 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 54 5PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00279 0.00000 + 56 4 H 1S 0.00000 0.00000 0.00000 0.00430 0.00000 + 57 2S 0.00000 0.00000 0.00000 0.00565 0.00000 + 58 3S 0.00000 0.00000 0.00000 0.00052 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 60 4PY -0.00058 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 63 5PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 -0.00200 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00001 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 1.03433 + 25 2S 0.00000 0.00000 0.00000 -0.05490 0.14694 + 26 3S 0.00000 0.00000 0.00000 -0.11543 0.14574 + 27 4S 0.00000 0.00000 0.00000 0.02533 -0.10596 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00122 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00466 0.00452 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00075 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.03269 0.03414 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00007 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00900 -0.02724 + 37 8D 0 0.00000 0.00000 0.00000 -0.00238 0.00881 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00010 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00323 -0.00518 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 -0.04944 0.09649 + 48 2S 0.00000 0.00000 0.00000 -0.01997 0.05281 + 49 3S 0.00000 0.00000 0.00000 0.00257 -0.00707 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 -0.00696 0.01128 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 -0.00343 0.00864 + 56 4 H 1S 0.00000 0.00000 0.00000 0.01481 -0.03178 + 57 2S 0.00000 0.00000 0.00000 0.04682 -0.07976 + 58 3S 0.00000 0.00000 0.00000 -0.00079 0.00924 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00018 0.00043 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 -0.01328 0.02301 + 26 27 28 29 30 + 26 3S 0.18314 + 27 4S -0.13434 0.23955 + 28 5PX 0.00000 0.00000 0.16521 + 29 5PY 0.00000 0.00000 0.00000 0.16521 + 30 5PZ 0.04519 0.10888 0.00000 0.00000 0.21281 + 31 6PX 0.00000 0.00000 0.10145 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.10145 0.00000 + 33 6PZ 0.04557 -0.09001 0.00000 0.00000 -0.04994 + 34 7PX 0.00000 0.00000 0.00908 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00908 0.00000 + 36 7PZ -0.03662 0.05519 0.00000 0.00000 0.01650 + 37 8D 0 0.00763 -0.00452 0.00000 0.00000 -0.00002 + 38 8D+1 0.00000 0.00000 0.01341 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.01341 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00855 0.00218 0.00000 0.00000 -0.01025 + 43 9D+1 0.00000 0.00000 -0.00122 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00122 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.06592 -0.15407 0.00000 0.00000 -0.15761 + 48 2S 0.03212 -0.15824 0.00000 0.00000 -0.17610 + 49 3S -0.01205 0.01813 0.00000 0.00000 0.00276 + 50 4PX 0.00000 0.00000 0.00714 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00714 0.00000 + 52 4PZ 0.00932 -0.01388 0.00000 0.00000 -0.01047 + 53 5PX 0.00000 0.00000 -0.00126 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00126 0.00000 + 55 5PZ 0.00108 -0.03830 0.00000 0.00000 -0.05173 + 56 4 H 1S -0.10568 0.13744 0.00000 0.00000 -0.03668 + 57 2S -0.14526 0.14303 0.00000 0.00000 -0.05111 + 58 3S 0.00930 -0.01893 0.00000 0.00000 -0.01252 + 59 4PX 0.00000 0.00000 0.00714 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00714 0.00000 + 61 4PZ 0.00643 -0.01272 0.00000 0.00000 -0.00058 + 62 5PX 0.00000 0.00000 -0.00126 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 -0.00126 0.00000 + 64 5PZ 0.04134 -0.03362 0.00000 0.00000 0.02188 + 31 32 33 34 35 + 31 6PX 0.06230 + 32 6PY 0.00000 0.06230 + 33 6PZ 0.00000 0.00000 0.03567 + 34 7PX 0.00557 0.00000 0.00000 0.00050 + 35 7PY 0.00000 0.00557 0.00000 0.00000 0.00050 + 36 7PZ 0.00000 0.00000 -0.02025 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00135 0.00000 0.00000 + 38 8D+1 0.00824 0.00000 0.00000 0.00074 0.00000 + 39 8D-1 0.00000 0.00824 0.00000 0.00000 0.00074 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 43 9D+1 -0.00075 0.00000 0.00000 -0.00007 0.00000 + 44 9D-1 0.00000 -0.00075 0.00000 0.00000 -0.00007 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.06125 0.00000 0.00000 + 48 2S 0.00000 0.00000 0.06511 0.00000 0.00000 + 49 3S 0.00000 0.00000 -0.00659 0.00000 0.00000 + 50 4PX 0.00438 0.00000 0.00000 0.00039 0.00000 + 51 4PY 0.00000 0.00438 0.00000 0.00000 0.00039 + 52 4PZ 0.00000 0.00000 0.00530 0.00000 0.00000 + 53 5PX -0.00077 0.00000 0.00000 -0.00007 0.00000 + 54 5PY 0.00000 -0.00077 0.00000 0.00000 -0.00007 + 55 5PZ 0.00000 0.00000 0.01629 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00000 -0.04931 0.00000 0.00000 + 57 2S 0.00000 0.00000 -0.04917 0.00000 0.00000 + 58 3S 0.00000 0.00000 0.00722 0.00000 0.00000 + 59 4PX 0.00438 0.00000 0.00000 0.00039 0.00000 + 60 4PY 0.00000 0.00438 0.00000 0.00000 0.00039 + 61 4PZ 0.00000 0.00000 0.00484 0.00000 0.00000 + 62 5PX -0.00077 0.00000 0.00000 -0.00007 0.00000 + 63 5PY 0.00000 -0.00077 0.00000 0.00000 -0.00007 + 64 5PZ 0.00000 0.00000 0.01103 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.01318 + 37 8D 0 -0.00115 0.00057 + 38 8D+1 0.00000 0.00000 0.00109 + 39 8D-1 0.00000 0.00000 0.00000 0.00109 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00108 -0.00023 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00010 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.03096 0.00598 0.00000 0.00000 0.00000 + 48 2S -0.03097 0.00289 0.00000 0.00000 0.00000 + 49 3S 0.00447 -0.00021 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00058 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00058 0.00000 + 52 4PZ -0.00299 0.00069 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000 + 55 5PZ -0.00702 0.00050 0.00000 0.00000 0.00000 + 56 4 H 1S 0.03681 0.00071 0.00000 0.00000 0.00000 + 57 2S 0.03907 -0.00256 0.00000 0.00000 0.00000 + 58 3S -0.00415 0.00047 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00058 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00058 0.00000 + 61 4PZ -0.00319 -0.00021 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000 + 64 5PZ -0.00970 0.00080 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00082 + 43 9D+1 0.00000 0.00000 0.00001 + 44 9D-1 0.00000 0.00000 0.00000 0.00001 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00430 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00565 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00052 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 52 4PZ 0.00000 0.00013 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 55 5PZ 0.00000 0.00200 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00753 0.00000 0.00000 0.00000 + 57 2S 0.00000 0.00899 0.00000 0.00000 0.00000 + 58 3S 0.00000 0.00007 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 61 4PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 64 5PZ 0.00000 -0.00279 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.18485 + 48 2S 0.00000 0.16892 0.17439 + 49 3S 0.00000 -0.00690 -0.00794 0.00165 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00031 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.01562 0.01312 -0.00070 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.04495 0.04778 -0.00166 0.00000 + 56 4 H 1S 0.00000 0.00602 -0.01591 0.01570 0.00000 + 57 2S 0.00000 -0.01591 -0.01664 0.01541 0.00000 + 58 3S 0.00000 0.01570 0.01541 -0.00123 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00031 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00073 0.00378 -0.00136 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 -0.00080 -0.00215 -0.00392 0.00000 + 51 52 53 54 55 + 51 4PY 0.00031 + 52 4PZ 0.00000 0.00142 + 53 5PX 0.00000 0.00000 0.00001 + 54 5PY -0.00005 0.00000 0.00000 0.00001 + 55 5PZ 0.00000 0.00331 0.00000 0.00000 0.01344 + 56 4 H 1S 0.00000 -0.00073 0.00000 0.00000 0.00080 + 57 2S 0.00000 -0.00378 0.00000 0.00000 0.00215 + 58 3S 0.00000 0.00136 0.00000 0.00000 0.00392 + 59 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 60 4PY 0.00031 0.00000 0.00000 -0.00005 0.00000 + 61 4PZ 0.00000 0.00007 0.00000 0.00000 0.00072 + 62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 5PY -0.00005 0.00000 0.00000 0.00001 0.00000 + 64 5PZ 0.00000 0.00072 0.00000 0.00000 -0.00254 + 56 57 58 59 60 + 56 4 H 1S 0.18485 + 57 2S 0.16892 0.17439 + 58 3S -0.00690 -0.00794 0.00165 + 59 4PX 0.00000 0.00000 0.00000 0.00031 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00031 + 61 4PZ -0.01562 -0.01312 0.00070 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 64 5PZ -0.04495 -0.04778 0.00166 0.00000 0.00000 + 61 62 63 64 + 61 4PZ 0.00142 + 62 5PX 0.00000 0.00001 + 63 5PY 0.00000 0.00000 0.00001 + 64 5PZ 0.00331 0.00000 0.00000 0.01344 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03433 + 2 2S -0.05490 0.14694 + 3 3S -0.11543 0.14574 0.18314 + 4 4S 0.02533 -0.10596 -0.13434 0.23955 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.16521 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00466 -0.00452 -0.04519 -0.10888 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10145 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.03269 -0.03414 -0.04557 0.09001 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00908 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00900 0.02724 0.03662 -0.05519 0.00000 + 14 8D 0 -0.00238 0.00881 0.00763 -0.00452 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01341 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00323 -0.00518 -0.00855 0.00218 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00122 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.01513 -0.03170 0.01543 -0.03137 0.00000 + 25 2S -0.03170 0.05440 0.02424 0.10425 0.00000 + 26 3S 0.01543 0.02424 0.01367 0.14204 0.00000 + 27 4S -0.03137 0.10425 0.14204 -0.23796 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.16521 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.04769 0.09127 0.16121 -0.08827 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.10145 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.03994 -0.04441 -0.06280 0.08863 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00908 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00300 0.02166 0.02755 -0.05589 0.00000 + 37 8D 0 -0.00245 0.00498 0.00271 0.00417 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01341 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00303 -0.00269 -0.00596 -0.00345 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00122 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01481 -0.03178 -0.10568 0.13744 0.00000 + 48 2S 0.04682 -0.07976 -0.14526 0.14303 0.00000 + 49 3S -0.00079 0.00924 0.00930 -0.01893 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00714 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ -0.00018 -0.00043 -0.00643 0.01272 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00126 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.01328 -0.02301 -0.04134 0.03362 0.00000 + 56 4 H 1S -0.04944 0.09649 0.06592 -0.15407 0.00000 + 57 2S -0.01997 0.05281 0.03212 -0.15824 0.00000 + 58 3S 0.00257 -0.00707 -0.01205 0.01813 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00714 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00696 -0.01128 -0.00932 0.01388 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00126 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00343 -0.00864 -0.00108 0.03830 0.00000 + 6 7 8 9 10 + 6 5PY 0.16521 + 7 5PZ 0.00000 0.21281 + 8 6PX 0.00000 0.00000 0.06230 + 9 6PY 0.10145 0.00000 0.00000 0.06230 + 10 6PZ 0.00000 -0.04994 0.00000 0.00000 0.03567 + 11 7PX 0.00000 0.00000 0.00557 0.00000 0.00000 + 12 7PY 0.00908 0.00000 0.00000 0.00557 0.00000 + 13 7PZ 0.00000 0.01650 0.00000 0.00000 -0.02025 + 14 8D 0 0.00000 0.00002 0.00000 0.00000 -0.00135 + 15 8D+1 0.00000 0.00000 -0.00824 0.00000 0.00000 + 16 8D-1 -0.01341 0.00000 0.00000 -0.00824 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01025 0.00000 0.00000 0.00004 + 20 9D+1 0.00000 0.00000 0.00075 0.00000 0.00000 + 21 9D-1 0.00122 0.00000 0.00000 0.00075 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.04769 0.00000 0.00000 -0.03994 + 25 2S 0.00000 -0.09127 0.00000 0.00000 0.04441 + 26 3S 0.00000 -0.16121 0.00000 0.00000 0.06280 + 27 4S 0.00000 0.08827 0.00000 0.00000 -0.08863 + 28 5PX 0.00000 0.00000 0.10145 0.00000 0.00000 + 29 5PY 0.16521 0.00000 0.00000 0.10145 0.00000 + 30 5PZ 0.00000 -0.13103 0.00000 0.00000 -0.02481 + 31 6PX 0.00000 0.00000 0.06230 0.00000 0.00000 + 32 6PY 0.10145 0.00000 0.00000 0.06230 0.00000 + 33 6PZ 0.00000 -0.02481 0.00000 0.00000 0.03377 + 34 7PX 0.00000 0.00000 0.00557 0.00000 0.00000 + 35 7PY 0.00908 0.00000 0.00000 0.00557 0.00000 + 36 7PZ 0.00000 0.02934 0.00000 0.00000 -0.02124 + 37 8D 0 0.00000 -0.00355 0.00000 0.00000 0.00185 + 38 8D+1 0.00000 0.00000 0.00824 0.00000 0.00000 + 39 8D-1 0.01341 0.00000 0.00000 0.00824 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.01244 0.00000 0.00000 -0.00172 + 43 9D+1 0.00000 0.00000 -0.00075 0.00000 0.00000 + 44 9D-1 -0.00122 0.00000 0.00000 -0.00075 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.03668 0.00000 0.00000 0.04931 + 48 2S 0.00000 0.05111 0.00000 0.00000 0.04917 + 49 3S 0.00000 0.01252 0.00000 0.00000 -0.00722 + 50 4PX 0.00000 0.00000 0.00438 0.00000 0.00000 + 51 4PY 0.00714 0.00000 0.00000 0.00438 0.00000 + 52 4PZ 0.00000 -0.00058 0.00000 0.00000 0.00484 + 53 5PX 0.00000 0.00000 -0.00077 0.00000 0.00000 + 54 5PY -0.00126 0.00000 0.00000 -0.00077 0.00000 + 55 5PZ 0.00000 0.02188 0.00000 0.00000 0.01103 + 56 4 H 1S 0.00000 0.15761 0.00000 0.00000 -0.06125 + 57 2S 0.00000 0.17610 0.00000 0.00000 -0.06511 + 58 3S 0.00000 -0.00276 0.00000 0.00000 0.00659 + 59 4PX 0.00000 0.00000 0.00438 0.00000 0.00000 + 60 4PY 0.00714 0.00000 0.00000 0.00438 0.00000 + 61 4PZ 0.00000 -0.01047 0.00000 0.00000 0.00530 + 62 5PX 0.00000 0.00000 -0.00077 0.00000 0.00000 + 63 5PY -0.00126 0.00000 0.00000 -0.00077 0.00000 + 64 5PZ 0.00000 -0.05173 0.00000 0.00000 0.01629 + 11 12 13 14 15 + 11 7PX 0.00050 + 12 7PY 0.00000 0.00050 + 13 7PZ 0.00000 0.00000 0.01318 + 14 8D 0 0.00000 0.00000 0.00115 0.00057 + 15 8D+1 -0.00074 0.00000 0.00000 0.00000 0.00109 + 16 8D-1 0.00000 -0.00074 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00108 -0.00023 0.00000 + 20 9D+1 0.00007 0.00000 0.00000 0.00000 -0.00010 + 21 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00300 -0.00245 0.00000 + 25 2S 0.00000 0.00000 -0.02166 0.00498 0.00000 + 26 3S 0.00000 0.00000 -0.02755 0.00271 0.00000 + 27 4S 0.00000 0.00000 0.05589 0.00417 0.00000 + 28 5PX 0.00908 0.00000 0.00000 0.00000 -0.01341 + 29 5PY 0.00000 0.00908 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.02934 0.00355 0.00000 + 31 6PX 0.00557 0.00000 0.00000 0.00000 -0.00824 + 32 6PY 0.00000 0.00557 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.02124 -0.00185 0.00000 + 34 7PX 0.00050 0.00000 0.00000 0.00000 -0.00074 + 35 7PY 0.00000 0.00050 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.01266 0.00087 0.00000 + 37 8D 0 0.00000 0.00000 -0.00087 0.00041 0.00000 + 38 8D+1 0.00074 0.00000 0.00000 0.00000 -0.00109 + 39 8D-1 0.00000 0.00074 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00023 -0.00012 0.00000 + 43 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00010 + 44 9D-1 0.00000 -0.00007 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.03681 0.00071 0.00000 + 48 2S 0.00000 0.00000 -0.03907 -0.00256 0.00000 + 49 3S 0.00000 0.00000 0.00415 0.00047 0.00000 + 50 4PX 0.00039 0.00000 0.00000 0.00000 -0.00058 + 51 4PY 0.00000 0.00039 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 -0.00319 0.00021 0.00000 + 53 5PX -0.00007 0.00000 0.00000 0.00000 0.00010 + 54 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 -0.00970 -0.00080 0.00000 + 56 4 H 1S 0.00000 0.00000 0.03096 0.00598 0.00000 + 57 2S 0.00000 0.00000 0.03097 0.00289 0.00000 + 58 3S 0.00000 0.00000 -0.00447 -0.00021 0.00000 + 59 4PX 0.00039 0.00000 0.00000 0.00000 -0.00058 + 60 4PY 0.00000 0.00039 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 -0.00299 -0.00069 0.00000 + 62 5PX -0.00007 0.00000 0.00000 0.00000 0.00010 + 63 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 -0.00702 -0.00050 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00109 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00082 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 21 9D-1 -0.00010 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00303 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00269 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00596 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00345 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00122 + 29 5PY -0.01341 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.01244 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00075 + 32 6PY -0.00824 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00172 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 35 7PY -0.00074 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00012 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00010 + 39 8D-1 -0.00109 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00071 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 44 9D-1 0.00010 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 0.00753 0.00000 + 48 2S 0.00000 0.00000 0.00000 0.00899 0.00000 + 49 3S 0.00000 0.00000 0.00000 0.00007 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 51 4PY -0.00058 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 54 5PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00279 0.00000 + 56 4 H 1S 0.00000 0.00000 0.00000 0.00430 0.00000 + 57 2S 0.00000 0.00000 0.00000 0.00565 0.00000 + 58 3S 0.00000 0.00000 0.00000 0.00052 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 60 4PY -0.00058 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 63 5PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 -0.00200 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00001 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 1.03433 + 25 2S 0.00000 0.00000 0.00000 -0.05490 0.14694 + 26 3S 0.00000 0.00000 0.00000 -0.11543 0.14574 + 27 4S 0.00000 0.00000 0.00000 0.02533 -0.10596 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00122 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00466 0.00452 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00075 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.03269 0.03414 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00007 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00900 -0.02724 + 37 8D 0 0.00000 0.00000 0.00000 -0.00238 0.00881 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00010 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00323 -0.00518 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 -0.04944 0.09649 + 48 2S 0.00000 0.00000 0.00000 -0.01997 0.05281 + 49 3S 0.00000 0.00000 0.00000 0.00257 -0.00707 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 -0.00696 0.01128 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 -0.00343 0.00864 + 56 4 H 1S 0.00000 0.00000 0.00000 0.01481 -0.03178 + 57 2S 0.00000 0.00000 0.00000 0.04682 -0.07976 + 58 3S 0.00000 0.00000 0.00000 -0.00079 0.00924 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00018 0.00043 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 -0.01328 0.02301 + 26 27 28 29 30 + 26 3S 0.18314 + 27 4S -0.13434 0.23955 + 28 5PX 0.00000 0.00000 0.16521 + 29 5PY 0.00000 0.00000 0.00000 0.16521 + 30 5PZ 0.04519 0.10888 0.00000 0.00000 0.21281 + 31 6PX 0.00000 0.00000 0.10145 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.10145 0.00000 + 33 6PZ 0.04557 -0.09001 0.00000 0.00000 -0.04994 + 34 7PX 0.00000 0.00000 0.00908 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00908 0.00000 + 36 7PZ -0.03662 0.05519 0.00000 0.00000 0.01650 + 37 8D 0 0.00763 -0.00452 0.00000 0.00000 -0.00002 + 38 8D+1 0.00000 0.00000 0.01341 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.01341 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00855 0.00218 0.00000 0.00000 -0.01025 + 43 9D+1 0.00000 0.00000 -0.00122 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00122 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.06592 -0.15407 0.00000 0.00000 -0.15761 + 48 2S 0.03212 -0.15824 0.00000 0.00000 -0.17610 + 49 3S -0.01205 0.01813 0.00000 0.00000 0.00276 + 50 4PX 0.00000 0.00000 0.00714 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00714 0.00000 + 52 4PZ 0.00932 -0.01388 0.00000 0.00000 -0.01047 + 53 5PX 0.00000 0.00000 -0.00126 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00126 0.00000 + 55 5PZ 0.00108 -0.03830 0.00000 0.00000 -0.05173 + 56 4 H 1S -0.10568 0.13744 0.00000 0.00000 -0.03668 + 57 2S -0.14526 0.14303 0.00000 0.00000 -0.05111 + 58 3S 0.00930 -0.01893 0.00000 0.00000 -0.01252 + 59 4PX 0.00000 0.00000 0.00714 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00714 0.00000 + 61 4PZ 0.00643 -0.01272 0.00000 0.00000 -0.00058 + 62 5PX 0.00000 0.00000 -0.00126 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 -0.00126 0.00000 + 64 5PZ 0.04134 -0.03362 0.00000 0.00000 0.02188 + 31 32 33 34 35 + 31 6PX 0.06230 + 32 6PY 0.00000 0.06230 + 33 6PZ 0.00000 0.00000 0.03567 + 34 7PX 0.00557 0.00000 0.00000 0.00050 + 35 7PY 0.00000 0.00557 0.00000 0.00000 0.00050 + 36 7PZ 0.00000 0.00000 -0.02025 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00135 0.00000 0.00000 + 38 8D+1 0.00824 0.00000 0.00000 0.00074 0.00000 + 39 8D-1 0.00000 0.00824 0.00000 0.00000 0.00074 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 43 9D+1 -0.00075 0.00000 0.00000 -0.00007 0.00000 + 44 9D-1 0.00000 -0.00075 0.00000 0.00000 -0.00007 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.06125 0.00000 0.00000 + 48 2S 0.00000 0.00000 0.06511 0.00000 0.00000 + 49 3S 0.00000 0.00000 -0.00659 0.00000 0.00000 + 50 4PX 0.00438 0.00000 0.00000 0.00039 0.00000 + 51 4PY 0.00000 0.00438 0.00000 0.00000 0.00039 + 52 4PZ 0.00000 0.00000 0.00530 0.00000 0.00000 + 53 5PX -0.00077 0.00000 0.00000 -0.00007 0.00000 + 54 5PY 0.00000 -0.00077 0.00000 0.00000 -0.00007 + 55 5PZ 0.00000 0.00000 0.01629 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00000 -0.04931 0.00000 0.00000 + 57 2S 0.00000 0.00000 -0.04917 0.00000 0.00000 + 58 3S 0.00000 0.00000 0.00722 0.00000 0.00000 + 59 4PX 0.00438 0.00000 0.00000 0.00039 0.00000 + 60 4PY 0.00000 0.00438 0.00000 0.00000 0.00039 + 61 4PZ 0.00000 0.00000 0.00484 0.00000 0.00000 + 62 5PX -0.00077 0.00000 0.00000 -0.00007 0.00000 + 63 5PY 0.00000 -0.00077 0.00000 0.00000 -0.00007 + 64 5PZ 0.00000 0.00000 0.01103 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.01318 + 37 8D 0 -0.00115 0.00057 + 38 8D+1 0.00000 0.00000 0.00109 + 39 8D-1 0.00000 0.00000 0.00000 0.00109 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00108 -0.00023 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00010 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.03096 0.00598 0.00000 0.00000 0.00000 + 48 2S -0.03097 0.00289 0.00000 0.00000 0.00000 + 49 3S 0.00447 -0.00021 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00058 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00058 0.00000 + 52 4PZ -0.00299 0.00069 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000 + 55 5PZ -0.00702 0.00050 0.00000 0.00000 0.00000 + 56 4 H 1S 0.03681 0.00071 0.00000 0.00000 0.00000 + 57 2S 0.03907 -0.00256 0.00000 0.00000 0.00000 + 58 3S -0.00415 0.00047 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00058 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00058 0.00000 + 61 4PZ -0.00319 -0.00021 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000 + 64 5PZ -0.00970 0.00080 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00082 + 43 9D+1 0.00000 0.00000 0.00001 + 44 9D-1 0.00000 0.00000 0.00000 0.00001 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00430 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00565 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00052 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 52 4PZ 0.00000 0.00013 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 55 5PZ 0.00000 0.00200 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00753 0.00000 0.00000 0.00000 + 57 2S 0.00000 0.00899 0.00000 0.00000 0.00000 + 58 3S 0.00000 0.00007 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 61 4PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 64 5PZ 0.00000 -0.00279 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.18485 + 48 2S 0.00000 0.16892 0.17439 + 49 3S 0.00000 -0.00690 -0.00794 0.00165 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00031 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.01562 0.01312 -0.00070 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.04495 0.04778 -0.00166 0.00000 + 56 4 H 1S 0.00000 0.00602 -0.01591 0.01570 0.00000 + 57 2S 0.00000 -0.01591 -0.01664 0.01541 0.00000 + 58 3S 0.00000 0.01570 0.01541 -0.00123 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00031 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00073 0.00378 -0.00136 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 -0.00080 -0.00215 -0.00392 0.00000 + 51 52 53 54 55 + 51 4PY 0.00031 + 52 4PZ 0.00000 0.00142 + 53 5PX 0.00000 0.00000 0.00001 + 54 5PY -0.00005 0.00000 0.00000 0.00001 + 55 5PZ 0.00000 0.00331 0.00000 0.00000 0.01344 + 56 4 H 1S 0.00000 -0.00073 0.00000 0.00000 0.00080 + 57 2S 0.00000 -0.00378 0.00000 0.00000 0.00215 + 58 3S 0.00000 0.00136 0.00000 0.00000 0.00392 + 59 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 60 4PY 0.00031 0.00000 0.00000 -0.00005 0.00000 + 61 4PZ 0.00000 0.00007 0.00000 0.00000 0.00072 + 62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 5PY -0.00005 0.00000 0.00000 0.00001 0.00000 + 64 5PZ 0.00000 0.00072 0.00000 0.00000 -0.00254 + 56 57 58 59 60 + 56 4 H 1S 0.18485 + 57 2S 0.16892 0.17439 + 58 3S -0.00690 -0.00794 0.00165 + 59 4PX 0.00000 0.00000 0.00000 0.00031 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00031 + 61 4PZ -0.01562 -0.01312 0.00070 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 64 5PZ -0.04495 -0.04778 0.00166 0.00000 0.00000 + 61 62 63 64 + 61 4PZ 0.00142 + 62 5PX 0.00000 0.00001 + 63 5PY 0.00000 0.00000 0.00001 + 64 5PZ 0.00331 0.00000 0.00000 0.01344 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06866 + 2 2S -0.02264 0.29388 + 3 3S -0.04147 0.23330 0.36629 + 4 4S 0.00377 -0.09007 -0.20609 0.47910 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.33042 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10769 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00276 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00248 0.00252 -0.00368 0.00000 + 25 2S -0.00248 0.03170 0.02094 0.07112 0.00000 + 26 3S 0.00252 0.02094 0.01815 0.18091 0.00000 + 27 4S -0.00368 0.07112 0.18091 -0.42195 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.05820 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00721 0.06650 0.08414 -0.01238 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.05783 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01113 -0.05188 -0.07621 0.04812 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00228 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00029 0.01166 0.02443 -0.04872 0.00000 + 37 8D 0 -0.00082 0.00376 0.00072 0.00011 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00990 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00083 -0.00243 -0.00378 -0.00045 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00098 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00001 -0.00071 -0.01801 0.05124 0.00000 + 48 2S 0.00160 -0.01914 -0.08111 0.13065 0.00000 + 49 3S -0.00005 0.00351 0.00730 -0.02613 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 -0.00001 -0.00104 0.00166 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00112 -0.01185 -0.03581 0.02281 0.00000 + 56 4 H 1S -0.00567 0.06896 0.06212 -0.10553 0.00000 + 57 2S -0.00368 0.05102 0.04797 -0.23406 0.00000 + 58 3S 0.00024 -0.00400 -0.01353 0.03241 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00341 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ -0.00154 0.00941 0.00457 -0.00159 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00080 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ -0.00095 0.00992 0.00128 -0.02014 0.00000 + 6 7 8 9 10 + 6 5PY 0.33042 + 7 5PZ 0.00000 0.42562 + 8 6PX 0.00000 0.00000 0.12460 + 9 6PY 0.10769 0.00000 0.00000 0.12460 + 10 6PZ 0.00000 -0.05301 0.00000 0.00000 0.07134 + 11 7PX 0.00000 0.00000 0.00669 0.00000 0.00000 + 12 7PY 0.00276 0.00000 0.00000 0.00669 0.00000 + 13 7PZ 0.00000 0.00502 0.00000 0.00000 -0.02430 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00721 0.00000 0.00000 0.01113 + 25 2S 0.00000 0.06650 0.00000 0.00000 -0.05188 + 26 3S 0.00000 0.08414 0.00000 0.00000 -0.07621 + 27 4S 0.00000 -0.01238 0.00000 0.00000 0.04812 + 28 5PX 0.00000 0.00000 0.05783 0.00000 0.00000 + 29 5PY 0.05820 0.00000 0.00000 0.05783 0.00000 + 30 5PZ 0.00000 0.09830 0.00000 0.00000 0.00343 + 31 6PX 0.00000 0.00000 0.08441 0.00000 0.00000 + 32 6PY 0.05783 0.00000 0.00000 0.08441 0.00000 + 33 6PZ 0.00000 0.00343 0.00000 0.00000 0.01013 + 34 7PX 0.00000 0.00000 0.00568 0.00000 0.00000 + 35 7PY 0.00228 0.00000 0.00000 0.00568 0.00000 + 36 7PZ 0.00000 0.00450 0.00000 0.00000 -0.01454 + 37 8D 0 0.00000 0.00161 0.00000 0.00000 0.00040 + 38 8D+1 0.00000 0.00000 0.00400 0.00000 0.00000 + 39 8D-1 0.00990 0.00000 0.00000 0.00400 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00436 0.00000 0.00000 -0.00145 + 43 9D+1 0.00000 0.00000 -0.00090 0.00000 0.00000 + 44 9D-1 -0.00098 0.00000 0.00000 -0.00090 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00151 0.00000 0.00000 -0.02263 + 48 2S 0.00000 -0.01076 0.00000 0.00000 -0.04208 + 49 3S 0.00000 -0.00119 0.00000 0.00000 0.00319 + 50 4PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 51 4PY 0.00004 0.00000 0.00000 0.00044 0.00000 + 52 4PZ 0.00000 0.00003 0.00000 0.00000 -0.00174 + 53 5PX 0.00000 0.00000 -0.00041 0.00000 0.00000 + 54 5PY -0.00016 0.00000 0.00000 -0.00041 0.00000 + 55 5PZ 0.00000 -0.00864 0.00000 0.00000 -0.00967 + 56 4 H 1S 0.00000 0.12881 0.00000 0.00000 -0.06902 + 57 2S 0.00000 0.07338 0.00000 0.00000 -0.06850 + 58 3S 0.00000 -0.00018 0.00000 0.00000 0.00195 + 59 4PX 0.00000 0.00000 0.00263 0.00000 0.00000 + 60 4PY 0.00341 0.00000 0.00000 0.00263 0.00000 + 61 4PZ 0.00000 0.00860 0.00000 0.00000 -0.00004 + 62 5PX 0.00000 0.00000 -0.00115 0.00000 0.00000 + 63 5PY -0.00080 0.00000 0.00000 -0.00115 0.00000 + 64 5PZ 0.00000 -0.00264 0.00000 0.00000 0.00996 + 11 12 13 14 15 + 11 7PX 0.00100 + 12 7PY 0.00000 0.00100 + 13 7PZ 0.00000 0.00000 0.02635 + 14 8D 0 0.00000 0.00000 0.00000 0.00113 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00218 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00023 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00010 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.00029 -0.00082 0.00000 + 25 2S 0.00000 0.00000 0.01166 0.00376 0.00000 + 26 3S 0.00000 0.00000 0.02443 0.00072 0.00000 + 27 4S 0.00000 0.00000 -0.04872 0.00011 0.00000 + 28 5PX 0.00228 0.00000 0.00000 0.00000 0.00990 + 29 5PY 0.00000 0.00228 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00450 0.00161 0.00000 + 31 6PX 0.00568 0.00000 0.00000 0.00000 0.00400 + 32 6PY 0.00000 0.00568 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.01454 0.00040 0.00000 + 34 7PX 0.00090 0.00000 0.00000 0.00000 0.00005 + 35 7PY 0.00000 0.00090 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.01810 -0.00006 0.00000 + 37 8D 0 0.00000 0.00000 -0.00006 -0.00002 0.00000 + 38 8D+1 0.00005 0.00000 0.00000 0.00000 0.00097 + 39 8D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00009 0.00001 0.00000 + 43 9D+1 -0.00003 0.00000 0.00000 0.00000 -0.00001 + 44 9D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.02189 0.00006 0.00000 + 48 2S 0.00000 0.00000 0.04658 -0.00043 0.00000 + 49 3S 0.00000 0.00000 -0.00435 0.00001 0.00000 + 50 4PX 0.00005 0.00000 0.00000 0.00000 0.00001 + 51 4PY 0.00000 0.00005 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00017 0.00003 0.00000 + 53 5PX -0.00005 0.00000 0.00000 0.00000 -0.00002 + 54 5PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00101 -0.00019 0.00000 + 56 4 H 1S 0.00000 0.00000 0.01471 0.00489 0.00000 + 57 2S 0.00000 0.00000 0.02672 0.00044 0.00000 + 58 3S 0.00000 0.00000 -0.00280 0.00000 0.00000 + 59 4PX 0.00009 0.00000 0.00000 0.00000 -0.00054 + 60 4PY 0.00000 0.00009 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 -0.00047 0.00019 0.00000 + 62 5PX -0.00008 0.00000 0.00000 0.00000 0.00005 + 63 5PY 0.00000 -0.00008 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 -0.00584 -0.00014 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00218 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00164 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 21 9D-1 -0.00010 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00083 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00243 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00378 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00045 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00098 + 29 5PY 0.00990 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00436 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00090 + 32 6PY 0.00400 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00145 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 35 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00009 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 39 8D-1 0.00097 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00016 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 0.00508 0.00000 + 48 2S 0.00000 0.00000 0.00000 0.00661 0.00000 + 49 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 51 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00017 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 54 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00090 0.00000 + 56 4 H 1S 0.00000 0.00000 0.00000 0.00336 0.00000 + 57 2S 0.00000 0.00000 0.00000 0.00239 0.00000 + 58 3S 0.00000 0.00000 0.00000 0.00002 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 60 4PY -0.00054 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 63 5PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 -0.00183 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00002 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 2.06866 + 25 2S 0.00000 0.00000 0.00000 -0.02264 0.29388 + 26 3S 0.00000 0.00000 0.00000 -0.04147 0.23330 + 27 4S 0.00000 0.00000 0.00000 0.00377 -0.09007 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00098 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00090 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 -0.00567 0.06896 + 48 2S 0.00000 0.00000 0.00000 -0.00368 0.05102 + 49 3S 0.00000 0.00000 0.00000 0.00024 -0.00400 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 -0.00154 0.00941 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 -0.00095 0.00992 + 56 4 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00071 + 57 2S 0.00000 0.00000 0.00000 0.00160 -0.01914 + 58 3S 0.00000 0.00000 0.00000 -0.00005 0.00351 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00112 -0.01185 + 26 27 28 29 30 + 26 3S 0.36629 + 27 4S -0.20609 0.47910 + 28 5PX 0.00000 0.00000 0.33042 + 29 5PY 0.00000 0.00000 0.00000 0.33042 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.42562 + 31 6PX 0.00000 0.00000 0.10769 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.10769 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05301 + 34 7PX 0.00000 0.00000 0.00276 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00276 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00502 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.06212 -0.10553 0.00000 0.00000 0.12881 + 48 2S 0.04797 -0.23406 0.00000 0.00000 0.07338 + 49 3S -0.01353 0.03241 0.00000 0.00000 -0.00018 + 50 4PX 0.00000 0.00000 0.00341 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00341 0.00000 + 52 4PZ 0.00457 -0.00159 0.00000 0.00000 0.00860 + 53 5PX 0.00000 0.00000 -0.00080 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00080 0.00000 + 55 5PZ 0.00128 -0.02014 0.00000 0.00000 -0.00264 + 56 4 H 1S -0.01801 0.05124 0.00000 0.00000 -0.00151 + 57 2S -0.08111 0.13065 0.00000 0.00000 -0.01076 + 58 3S 0.00730 -0.02613 0.00000 0.00000 -0.00119 + 59 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 61 4PZ -0.00104 0.00166 0.00000 0.00000 0.00003 + 62 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 -0.00016 0.00000 + 64 5PZ -0.03581 0.02281 0.00000 0.00000 -0.00864 + 31 32 33 34 35 + 31 6PX 0.12460 + 32 6PY 0.00000 0.12460 + 33 6PZ 0.00000 0.00000 0.07134 + 34 7PX 0.00669 0.00000 0.00000 0.00100 + 35 7PY 0.00000 0.00669 0.00000 0.00000 0.00100 + 36 7PZ 0.00000 0.00000 -0.02430 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.06902 0.00000 0.00000 + 48 2S 0.00000 0.00000 -0.06850 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.00195 0.00000 0.00000 + 50 4PX 0.00263 0.00000 0.00000 0.00009 0.00000 + 51 4PY 0.00000 0.00263 0.00000 0.00000 0.00009 + 52 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 53 5PX -0.00115 0.00000 0.00000 -0.00008 0.00000 + 54 5PY 0.00000 -0.00115 0.00000 0.00000 -0.00008 + 55 5PZ 0.00000 0.00000 0.00996 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00000 -0.02263 0.00000 0.00000 + 57 2S 0.00000 0.00000 -0.04208 0.00000 0.00000 + 58 3S 0.00000 0.00000 0.00319 0.00000 0.00000 + 59 4PX 0.00044 0.00000 0.00000 0.00005 0.00000 + 60 4PY 0.00000 0.00044 0.00000 0.00000 0.00005 + 61 4PZ 0.00000 0.00000 -0.00174 0.00000 0.00000 + 62 5PX -0.00041 0.00000 0.00000 -0.00005 0.00000 + 63 5PY 0.00000 -0.00041 0.00000 0.00000 -0.00005 + 64 5PZ 0.00000 0.00000 -0.00967 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.02635 + 37 8D 0 0.00000 0.00113 + 38 8D+1 0.00000 0.00000 0.00218 + 39 8D-1 0.00000 0.00000 0.00000 0.00218 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00023 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00010 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01471 0.00489 0.00000 0.00000 0.00000 + 48 2S 0.02672 0.00044 0.00000 0.00000 0.00000 + 49 3S -0.00280 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 -0.00054 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 -0.00054 0.00000 + 52 4PZ -0.00047 0.00019 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 55 5PZ -0.00584 -0.00014 0.00000 0.00000 0.00000 + 56 4 H 1S 0.02189 0.00006 0.00000 0.00000 0.00000 + 57 2S 0.04658 -0.00043 0.00000 0.00000 0.00000 + 58 3S -0.00435 0.00001 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 61 4PZ 0.00017 0.00003 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 64 5PZ 0.00101 -0.00019 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00164 + 43 9D+1 0.00000 0.00000 0.00002 + 44 9D-1 0.00000 0.00000 0.00000 0.00002 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00336 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00239 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00002 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 52 4PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 55 5PZ 0.00000 -0.00183 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00508 0.00000 0.00000 0.00000 + 57 2S 0.00000 0.00661 0.00000 0.00000 0.00000 + 58 3S 0.00000 0.00001 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 61 4PZ 0.00000 0.00017 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 64 5PZ 0.00000 0.00090 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.36971 + 48 2S 0.00000 0.23138 0.34879 + 49 3S 0.00000 -0.00419 -0.01123 0.00330 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00062 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00000 -0.00047 0.00316 0.00000 + 57 2S 0.00000 -0.00047 -0.00300 0.00849 0.00000 + 58 3S 0.00000 0.00316 0.00849 -0.00137 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 -0.00011 0.00009 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00006 0.00071 0.00161 0.00000 + 51 52 53 54 55 + 51 4PY 0.00062 + 52 4PZ 0.00000 0.00285 + 53 5PX 0.00000 0.00000 0.00002 + 54 5PY -0.00005 0.00000 0.00000 0.00002 + 55 5PZ 0.00000 0.00310 0.00000 0.00000 0.02687 + 56 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 + 57 2S 0.00000 -0.00011 0.00000 0.00000 0.00071 + 58 3S 0.00000 0.00009 0.00000 0.00000 0.00161 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00144 + 56 57 58 59 60 + 56 4 H 1S 0.36971 + 57 2S 0.23138 0.34879 + 58 3S -0.00419 -0.01123 0.00330 + 59 4PX 0.00000 0.00000 0.00000 0.00062 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00062 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 + 61 4PZ 0.00285 + 62 5PX 0.00000 0.00002 + 63 5PY 0.00000 0.00000 0.00002 + 64 5PZ 0.00310 0.00000 0.00000 0.02687 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99939 0.99970 0.99970 0.00000 + 2 2S 0.67045 0.33523 0.33523 0.00000 + 3 3S 0.57760 0.28880 0.28880 0.00000 + 4 4S -0.14891 -0.07446 -0.07446 0.00000 + 5 5PX 0.57059 0.28529 0.28529 0.00000 + 6 5PY 0.57059 0.28529 0.28529 0.00000 + 7 5PZ 0.80677 0.40339 0.40339 0.00000 + 8 6PX 0.39150 0.19575 0.19575 0.00000 + 9 6PY 0.39150 0.19575 0.19575 0.00000 + 10 6PZ -0.27541 -0.13771 -0.13771 0.00000 + 11 7PX 0.01934 0.00967 0.00967 0.00000 + 12 7PY 0.01934 0.00967 0.00967 0.00000 + 13 7PZ 0.09984 0.04992 0.04992 0.00000 + 14 8D 0 0.01148 0.00574 0.00574 0.00000 + 15 8D+1 0.01648 0.00824 0.00824 0.00000 + 16 8D-1 0.01648 0.00824 0.00824 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01540 0.00770 0.00770 0.00000 + 20 9D+1 -0.00197 -0.00099 -0.00099 0.00000 + 21 9D-1 -0.00197 -0.00099 -0.00099 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 1.99939 0.99970 0.99970 0.00000 + 25 2S 0.67045 0.33523 0.33523 0.00000 + 26 3S 0.57760 0.28880 0.28880 0.00000 + 27 4S -0.14891 -0.07446 -0.07446 0.00000 + 28 5PX 0.57059 0.28529 0.28529 0.00000 + 29 5PY 0.57059 0.28529 0.28529 0.00000 + 30 5PZ 0.80677 0.40339 0.40339 0.00000 + 31 6PX 0.39150 0.19575 0.19575 0.00000 + 32 6PY 0.39150 0.19575 0.19575 0.00000 + 33 6PZ -0.27541 -0.13771 -0.13771 0.00000 + 34 7PX 0.01934 0.00967 0.00967 0.00000 + 35 7PY 0.01934 0.00967 0.00967 0.00000 + 36 7PZ 0.09984 0.04992 0.04992 0.00000 + 37 8D 0 0.01148 0.00574 0.00574 0.00000 + 38 8D+1 0.01648 0.00824 0.00824 0.00000 + 39 8D-1 0.01648 0.00824 0.00824 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01540 0.00770 0.00770 0.00000 + 43 9D+1 -0.00197 -0.00099 -0.00099 0.00000 + 44 9D-1 -0.00197 -0.00099 -0.00099 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.73770 0.36885 0.36885 0.00000 + 48 2S 0.50216 0.25108 0.25108 0.00000 + 49 3S -0.00373 -0.00187 -0.00187 0.00000 + 50 4PX 0.00671 0.00336 0.00336 0.00000 + 51 4PY 0.00671 0.00336 0.00336 0.00000 + 52 4PZ 0.02421 0.01210 0.01210 0.00000 + 53 5PX -0.00265 -0.00133 -0.00133 0.00000 + 54 5PY -0.00265 -0.00133 -0.00133 0.00000 + 55 5PZ -0.01696 -0.00848 -0.00848 0.00000 + 56 4 H 1S 0.73770 0.36885 0.36885 0.00000 + 57 2S 0.50216 0.25108 0.25108 0.00000 + 58 3S -0.00373 -0.00187 -0.00187 0.00000 + 59 4PX 0.00671 0.00336 0.00336 0.00000 + 60 4PY 0.00671 0.00336 0.00336 0.00000 + 61 4PZ 0.02421 0.01210 0.01210 0.00000 + 62 5PX -0.00265 -0.00133 -0.00133 0.00000 + 63 5PY -0.00265 -0.00133 -0.00133 0.00000 + 64 5PZ -0.01696 -0.00848 -0.00848 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.727193 0.984540 0.008378 0.028385 + 2 C 0.984540 4.727193 0.028385 0.008378 + 3 H 0.008378 0.028385 1.190690 0.024051 + 4 H 0.028385 0.008378 0.024051 1.190690 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.251504 0.000000 + 2 C 0.251504 0.000000 + 3 H -0.251504 0.000000 + 4 H -0.251504 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 61.0023 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.0475 YY= -14.0475 ZZ= -6.7198 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4426 YY= -2.4426 ZZ= 4.8851 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.8265 YYYY= -17.8265 ZZZZ= -36.0325 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.9422 XXZZ= -12.6373 YYZZ= -12.6373 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.483590601728D+01 E-N=-2.284270531672D+02 KE= 7.671473460336D+01 + Symmetry AG KE= 3.802234731655D+01 + Symmetry B1G KE= 8.166064628462D-35 + Symmetry B2G KE=-6.945770341140D-20 + Symmetry B3G KE= 1.389621582974D-30 + Symmetry AU KE= 4.427763803688D-34 + Symmetry B1U KE= 3.451796082590D+01 + Symmetry B2U KE= 2.087213230452D+00 + Symmetry B3U KE= 2.087213230452D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -11.252223 16.003195 + 2 (SGU)--O -11.248408 16.048637 + 3 (SGG)--O -1.035182 1.808390 + 4 (SGU)--O -0.767665 1.210344 + 5 (SGG)--O -0.680948 1.199589 + 6 (PIU)--O -0.411972 1.043607 + 7 (PIU)--O -0.411972 1.043607 + 8 (SGG)--V 0.037518 0.065125 + 9 (SGU)--V 0.039871 0.061726 + 10 (PIG)--V 0.108434 0.255377 + 11 (PIG)--V 0.108434 0.255377 + 12 (PIU)--V 0.120145 0.188392 + 13 (PIU)--V 0.120145 0.188392 + 14 (SGG)--V 0.130558 0.197410 + 15 (SGU)--V 0.138947 0.270848 + 16 (SGG)--V 0.177806 0.278379 + 17 (PIG)--V 0.232413 0.883465 + 18 (PIG)--V 0.232413 0.883465 + 19 (SGU)--V 0.260005 0.394384 + 20 (SGU)--V 0.334262 0.799507 + 21 (SGG)--V 0.358781 0.802315 + 22 (PIU)--V 0.390261 0.474731 + 23 (PIU)--V 0.390261 0.474731 + 24 (DLTG)--V 0.427849 0.499952 + 25 (DLTG)--V 0.427849 0.499952 + 26 (PIG)--V 0.489506 0.748659 + 27 (PIG)--V 0.489506 0.748659 + 28 (SGG)--V 0.533800 0.903956 + 29 (SGU)--V 0.541818 0.946561 + 30 (SGG)--V 0.574828 0.716887 + 31 (DLTU)--V 0.597078 0.637286 + 32 (DLTU)--V 0.597078 0.637286 + 33 (SGU)--V 0.676958 0.874280 + 34 (PIU)--V 0.771665 1.378811 + 35 (PIU)--V 0.771665 1.378811 + 36 (SGU)--V 0.833581 1.752942 + 37 (PIU)--V 0.850876 1.421669 + 38 (PIU)--V 0.850876 1.421669 + 39 (PIG)--V 0.863816 1.722537 + 40 (PIG)--V 0.863816 1.722537 + 41 (SGG)--V 0.991896 2.098375 + 42 (PIG)--V 1.187628 1.646128 + 43 (PIG)--V 1.187628 1.646128 + 44 (SGU)--V 1.253912 2.768338 + 45 (SGG)--V 1.401044 2.065313 + 46 (DLTG)--V 1.559778 2.072326 + 47 (DLTG)--V 1.559778 2.072326 + 48 (SGU)--V 1.650234 2.741053 + 49 (PIU)--V 1.652884 2.202442 + 50 (PIU)--V 1.652884 2.202442 + 51 (SGG)--V 1.677806 2.356363 + 52 (DLTU)--V 1.904573 2.418632 + 53 (DLTU)--V 1.904573 2.418632 + 54 (PIG)--V 1.941283 2.750886 + 55 (PIG)--V 1.941283 2.750886 + 56 (PIU)--V 2.163014 2.795318 + 57 (PIU)--V 2.163014 2.795318 + 58 (SGU)--V 2.491903 3.312683 + 59 (SGG)--V 2.581210 3.589606 + 60 (SGU)--V 2.640387 4.475001 + 61 (PIG)--V 2.797988 3.421398 + 62 (PIG)--V 2.797988 3.421398 + 63 (SGG)--V 3.887422 6.106229 + 64 (SGU)--V 4.063021 6.161478 + Total kinetic energy from orbitals= 7.671473460336D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:20:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C2H2\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\C\C,1,1.1989086\X,2,1.,1,90.\H,2,1.06216907,3,90.,1,180.,0\ + X,1,1.,2,90.,3,180.,0\H,1,1.06216907,5,90.,2,180.,0\\Version=ES64L-G09 + RevD.01\State=1-SGG\HF=-76.8286242\MP2=-77.0961792\MP3=-77.1083669\PUH + F=-76.8286242\PMP2-0=-77.0961792\MP4SDQ=-77.1112746\CCSD=-77.1120212\C + CSD(T)=-77.1242703\RMSD=1.998e-09\PG=D*H [C*(H1C1.C1H1)]\\@ + + + THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... + AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. + Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. + File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:20:21 2019. diff --git a/G09/Small_core/Molecules/avdz/C2H2.xyz b/G09/Small_core/Molecules/avdz/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Small_core/Molecules/avdz/C2H4.inp b/G09/Small_core/Molecules/avdz/C2H4.inp new file mode 100644 index 0000000..9981c69 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/C2H4.inp @@ -0,0 +1,15 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Small_core/Molecules/avdz/C2H4.out b/G09/Small_core/Molecules/avdz/C2H4.out new file mode 100644 index 0000000..4d88223 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/C2H4.out @@ -0,0 +1,4650 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H4.inp + Output=C2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6773.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6774. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:20:21 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 RCC + H 1 RCH 2 HCC + H 1 RCH 2 HCC 3 180. 0 + H 2 RCH 1 HCC 3 0. 0 + H 2 RCH 1 HCC 3 180. 0 + Variables: + RCC 1.32719 + RCH 1.08577 + HCC 121.95018 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:20:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.327189 + 3 1 0 0.921289 0.000000 -0.574572 + 4 1 0 -0.921289 0.000000 -0.574572 + 5 1 0 0.921289 0.000000 1.901761 + 6 1 0 -0.921289 0.000000 1.901761 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327189 0.000000 + 3 H 1.085775 2.113165 0.000000 + 4 H 1.085775 2.113165 1.842578 0.000000 + 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 + 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 + 6 + 6 H 0.000000 + Stoichiometry C2H4 + Framework group D2H[C2"(C.C),SG(H4)] + Deg. of freedom 3 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.663594 + 2 6 0 0.000000 0.000000 -0.663594 + 3 1 0 0.000000 0.921289 1.238166 + 4 1 0 0.000000 -0.921289 1.238166 + 5 1 0 0.000000 0.921289 -1.238166 + 6 1 0 0.000000 -0.921289 -1.238166 + --------------------------------------------------------------------- + Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 + Leave Link 202 at Fri Apr 5 14:20:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.254011736008 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.254011736008 + 0.1510000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.254011736008 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.254011736008 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.254011736008 + 0.1510000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.740983911482 2.339795424280 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.740983911482 2.339795424280 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 -1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 -1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 -1.740983911482 2.339795424280 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 -1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 -1.740983911482 2.339795424280 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 0.000000000000 1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 0.000000000000 1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 0.000000000000 1.740983911482 -2.339795424280 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 0.000000000000 1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 0.000000000000 1.740983911482 -2.339795424280 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 0.000000000000 -1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 0.000000000000 -1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 0.000000000000 -1.740983911482 -2.339795424280 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 0.000000000000 -1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 0.000000000000 -1.740983911482 -2.339795424280 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 4 symmetry adapted cartesian basis functions of B1G symmetry. + There are 7 symmetry adapted cartesian basis functions of B2G symmetry. + There are 12 symmetry adapted cartesian basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of AU symmetry. + There are 20 symmetry adapted cartesian basis functions of B1U symmetry. + There are 12 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 18 symmetry adapted basis functions of AG symmetry. + There are 4 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 12 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted basis functions of AU symmetry. + There are 18 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 33.4056044609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:20:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 82 RedAO= T EigKep= 1.28D-04 NBF= 18 4 7 12 4 18 12 7 + NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 4 18 12 7 + Leave Link 302 at Fri Apr 5 14:20:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:20:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -78.2234187005261 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3U) (B3G) (AG) (B2U) + (AG) (B2G) (B1U) (AG) (B1U) (B2U) (B3G) (B1G) + (B1U) (B1U) (AG) (AU) (B3U) (B3G) (B2U) (B2G) + (AG) (B2U) (B3G) (B3U) (B1U) (AG) (B2U) (AG) (B1U) + (B1G) (B3G) (B1U) (B2G) (B3U) (B3G) (B1U) (AU) + (AG) (B2G) (B2U) (B1U) (B3G) (B3U) (AG) (B2U) + (B1G) (B1U) (AG) (B3G) (AU) (AG) (B2G) (B2U) (AG) + (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (B2G) (AU) + (B1U) (AG) (B3G) (AG) (B1U) (B2U) (B1U) (B3G) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Fri Apr 5 14:20:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6715928. + IVT= 42442 IEndB= 42442 NGot= 33554432 MDV= 31971387 + LenX= 31971387 LenY= 31963550 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -77.9106859484441 + DIIS: error= 4.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -77.9106859484441 IErMin= 1 ErrMin= 4.98D-02 + ErrMax= 4.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 1.31D-01 + IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.349 Goal= None Shift= 0.000 + GapD= 0.349 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.71D-02 MaxDP=2.12D-01 OVMax= 1.67D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -77.9823498781260 Delta-E= -0.071663929682 Rises=F Damp=T + DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -77.9823498781260 IErMin= 2 ErrMin= 1.64D-02 + ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 1.31D-01 + IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 + Coeff-Com: -0.513D+00 0.151D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.429D+00 0.143D+01 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=8.05D-03 MaxDP=1.06D-01 DE=-7.17D-02 OVMax= 4.67D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -78.0434054975805 Delta-E= -0.061055619454 Rises=F Damp=F + DIIS: error= 2.24D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0434054975805 IErMin= 3 ErrMin= 2.24D-03 + ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 2.03D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 + Coeff-Com: 0.262D-01-0.116D+00 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.257D-01-0.114D+00 0.109D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=5.16D-04 MaxDP=7.59D-03 DE=-6.11D-02 OVMax= 5.74D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -78.0436033400128 Delta-E= -0.000197842432 Rises=F Damp=F + DIIS: error= 4.82D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0436033400128 IErMin= 4 ErrMin= 4.82D-04 + ErrMax= 4.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 1.33D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 + Coeff-Com: 0.157D-03 0.947D-02-0.256D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.156D-03 0.943D-02-0.254D+00 0.124D+01 + Gap= 0.418 Goal= None Shift= 0.000 + RMSDP=6.81D-05 MaxDP=8.42D-04 DE=-1.98D-04 OVMax= 1.57D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -78.0436160506116 Delta-E= -0.000012710599 Rises=F Damp=F + DIIS: error= 8.22D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -78.0436160506116 IErMin= 5 ErrMin= 8.22D-05 + ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.43D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D-03 0.152D-02-0.794D-02-0.130D+00 0.114D+01 + Coeff: -0.426D-03 0.152D-02-0.794D-02-0.130D+00 0.114D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=9.93D-06 MaxDP=1.18D-04 DE=-1.27D-05 OVMax= 2.96D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -78.0436163669762 Delta-E= -0.000000316365 Rises=F Damp=F + DIIS: error= 7.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -78.0436163669762 IErMin= 6 ErrMin= 7.04D-06 + ErrMax= 7.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.972D-04-0.475D-03 0.542D-02 0.161D-01-0.299D+00 0.128D+01 + Coeff: 0.972D-04-0.475D-03 0.542D-02 0.161D-01-0.299D+00 0.128D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=1.70D-06 MaxDP=2.32D-05 DE=-3.16D-07 OVMax= 3.35D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -78.0436163726619 Delta-E= -0.000000005686 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -78.0436163726619 IErMin= 7 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 2.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.406D-04 0.165D-03-0.178D-02-0.260D-02 0.801D-01-0.432D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.406D-04 0.165D-03-0.178D-02-0.260D-02 0.801D-01-0.432D+00 + Coeff: 0.136D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=3.10D-07 MaxDP=3.35D-06 DE=-5.69D-09 OVMax= 9.02D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -78.0436163728183 Delta-E= -0.000000000156 Rises=F Damp=F + DIIS: error= 2.22D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -78.0436163728183 IErMin= 8 ErrMin= 2.22D-07 + ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-13 BMatP= 4.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.814D-05-0.396D-04 0.475D-03 0.680D-03-0.219D-01 0.120D+00 + Coeff-Com: -0.448D+00 0.135D+01 + Coeff: 0.814D-05-0.396D-04 0.475D-03 0.680D-03-0.219D-01 0.120D+00 + Coeff: -0.448D+00 0.135D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=7.41D-08 MaxDP=1.35D-06 DE=-1.56D-10 OVMax= 1.68D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -78.0436163728225 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 4.39D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -78.0436163728225 IErMin= 9 ErrMin= 4.39D-08 + ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 9.54D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-05 0.552D-05-0.655D-04-0.886D-04 0.307D-02-0.170D-01 + Coeff-Com: 0.709D-01-0.331D+00 0.127D+01 + Coeff: -0.104D-05 0.552D-05-0.655D-04-0.886D-04 0.307D-02-0.170D-01 + Coeff: 0.709D-01-0.331D+00 0.127D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=8.06D-09 MaxDP=1.38D-07 DE=-4.21D-12 OVMax= 2.58D-07 + + SCF Done: E(ROHF) = -78.0436163728 A.U. after 9 cycles + NFock= 9 Conv=0.81D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.791713432725D+01 PE=-2.479719024018D+02 EE= 5.860554724078D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:20:23 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 82 + NBasis= 82 NAE= 8 NBE= 8 NFC= 0 NFV= 0 + NROrb= 82 NOA= 8 NOB= 8 NVA= 74 NVB= 74 + + **** Warning!!: The largest alpha MO coefficient is 0.34396767D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.34396767D+02 + + Singles contribution to E2= -0.8123424724D-15 + Leave Link 801 at Fri Apr 5 14:20:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33221506 + LASXX= 273419 LTotXX= 273419 LenRXX= 562855 + LTotAB= 289436 MaxLAS= 906592 LenRXY= 0 + NonZer= 836274 LenScr= 1769472 LnRSAI= 906592 + LnScr1= 1966080 LExtra= 0 Total= 5204999 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 33221506 + LASXX= 273419 LTotXX= 273419 LenRXX= 507225 + LTotAB= 233806 MaxLAS= 906592 LenRXY= 0 + NonZer= 780644 LenScr= 1572864 LnRSAI= 906592 + LnScr1= 1966080 LExtra= 0 Total= 4952761 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1208560567D-01 E2= -0.3219841377D-01 + alpha-beta T2 = 0.8259989501D-01 E2= -0.2257506313D+00 + beta-beta T2 = 0.1208560567D-01 E2= -0.3219841377D-01 + ANorm= 0.1052031894D+01 + E2 = -0.2901474588D+00 EUMP2 = -0.78333763831641D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78043616373D+02 E(PMP2)= -0.78333763832D+02 + Leave Link 804 at Fri Apr 5 14:20:25 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6624004. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.31865362D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.0591576D-02 conv= 1.00D-05. + RLE energy= -0.2834783242 + E3= -0.25039329D-01 EROMP3= -0.78358803160D+02 + E4(SDQ)= -0.30558874D-02 ROMP4(SDQ)= -0.78361859048D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28332143 E(Corr)= -78.326937798 + NORM(A)= 0.10491032D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.8857271D-01 conv= 1.00D-05. + RLE energy= -0.2900190056 + DE(Corr)= -0.30792323 E(CORR)= -78.351539606 Delta=-2.46D-02 + NORM(A)= 0.10515285D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.1353817D-01 conv= 1.00D-05. + RLE energy= -0.3021559325 + DE(Corr)= -0.30999263 E(CORR)= -78.353609007 Delta=-2.07D-03 + NORM(A)= 0.10572057D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.9142796D-01 conv= 1.00D-05. + RLE energy= -0.3170371925 + DE(Corr)= -0.31345681 E(CORR)= -78.357073181 Delta=-3.46D-03 + NORM(A)= 0.10662530D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.2812989D-02 conv= 1.00D-05. + RLE energy= -0.3185638119 + DE(Corr)= -0.31835044 E(CORR)= -78.361966811 Delta=-4.89D-03 + NORM(A)= 0.10674773D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.7010727D-03 conv= 1.00D-05. + RLE energy= -0.3189802351 + DE(Corr)= -0.31884033 E(CORR)= -78.362456702 Delta=-4.90D-04 + NORM(A)= 0.10677933D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 8.7447281D-04 conv= 1.00D-05. + RLE energy= -0.3189766360 + DE(Corr)= -0.31897741 E(CORR)= -78.362593782 Delta=-1.37D-04 + NORM(A)= 0.10677973D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.7369250D-04 conv= 1.00D-05. + RLE energy= -0.3189780871 + DE(Corr)= -0.31897910 E(CORR)= -78.362595471 Delta=-1.69D-06 + NORM(A)= 0.10677960D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.8995831D-05 conv= 1.00D-05. + RLE energy= -0.3189777215 + DE(Corr)= -0.31897773 E(CORR)= -78.362594104 Delta= 1.37D-06 + NORM(A)= 0.10677959D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.8830596D-05 conv= 1.00D-05. + RLE energy= -0.3189777990 + DE(Corr)= -0.31897784 E(CORR)= -78.362594211 Delta=-1.07D-07 + NORM(A)= 0.10677959D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.7481647D-06 conv= 1.00D-05. + RLE energy= -0.3189778771 + DE(Corr)= -0.31897785 E(CORR)= -78.362594226 Delta=-1.56D-08 + NORM(A)= 0.10677959D+01 + CI/CC converged in 11 iterations to DelEn=-1.56D-08 Conv= 1.00D-07 ErrA1= 6.75D-06 Conv= 1.00D-05 + Largest amplitude= 8.11D-02 + Time for triples= 266.77 seconds. + T4(CCSD)= -0.11447961D-01 + T5(CCSD)= 0.25713763D-03 + CCSD(T)= -0.78373785050D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:37:03 2019, MaxMem= 33554432 cpu: 280.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (AG) (B1U) (B2U) (B3G) (B2G) (B3U) (AG) (B1U) + (B2U) (AG) (B3G) (B2G) (B1U) (AG) (B2U) (B1G) + (B1U) (AU) (AG) (B1U) (B3U) (B3G) (B2U) (AG) (B3G) + (B2G) (B2U) (AG) (B3U) (B2U) (B1U) (B3G) (AG) + (B1G) (B1U) (B1U) (B2G) (B1U) (AU) (B3U) (B3G) + (AG) (B2G) (B2U) (B1U) (B3G) (B2U) (AG) (B3U) + (B1G) (B1U) (AG) (B3G) (AU) (AG) (B2G) (B2U) (AG) + (B1U) (B3U) (B3G) (B1U) (B1G) (B2U) (B2G) (AU) + (B1U) (AG) (B3G) (AG) (B1U) (B2U) (B1U) (B3G) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -11.23954 -11.23781 -1.03724 -0.79322 -0.64150 + Alpha occ. eigenvalues -- -0.59045 -0.50394 -0.37815 + Alpha virt. eigenvalues -- 0.04042 0.05019 0.05145 0.07087 0.10245 + Alpha virt. eigenvalues -- 0.12042 0.12748 0.14676 0.17749 0.17858 + Alpha virt. eigenvalues -- 0.20662 0.20992 0.22420 0.25241 0.29267 + Alpha virt. eigenvalues -- 0.32770 0.32896 0.40321 0.40665 0.41332 + Alpha virt. eigenvalues -- 0.43845 0.45086 0.47240 0.53253 0.54120 + Alpha virt. eigenvalues -- 0.54804 0.55925 0.60098 0.61182 0.61316 + Alpha virt. eigenvalues -- 0.61758 0.63176 0.64165 0.65141 0.69467 + Alpha virt. eigenvalues -- 0.72957 0.73019 0.80165 0.84713 0.88222 + Alpha virt. eigenvalues -- 0.88518 0.99300 1.08798 1.18369 1.23681 + Alpha virt. eigenvalues -- 1.29022 1.45182 1.45307 1.51458 1.52042 + Alpha virt. eigenvalues -- 1.62642 1.69189 1.76460 1.79063 1.84540 + Alpha virt. eigenvalues -- 1.87945 1.95806 2.01065 2.06126 2.09555 + Alpha virt. eigenvalues -- 2.12286 2.13353 2.13670 2.16148 2.39558 + Alpha virt. eigenvalues -- 2.43824 2.46450 2.64897 2.67328 2.79744 + Alpha virt. eigenvalues -- 2.80954 2.89780 3.41145 3.49448 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O + Eigenvalues -- -11.23954 -11.23781 -1.03724 -0.79322 -0.64150 + 1 1 C 1S 0.70522 0.70562 -0.15331 -0.11568 0.00000 + 2 2S 0.01455 0.01494 0.29777 0.23600 0.00000 + 3 3S -0.01636 -0.03368 0.13535 0.31468 0.00000 + 4 4S -0.00487 -0.01664 -0.01280 -0.31388 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.31543 + 7 5PZ 0.00008 0.00019 -0.11653 0.16324 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.05039 + 10 6PZ -0.00326 0.01157 -0.05085 -0.12290 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00982 + 13 7PZ -0.00087 0.00332 0.00059 0.07364 0.00000 + 14 8D 0 0.00033 0.00034 0.01970 -0.00920 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00287 + 17 8D+2 -0.00027 -0.00048 0.00092 -0.00948 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00141 -0.00313 0.01632 0.06321 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.03838 + 22 9D+2 0.00073 0.00051 0.01141 0.05054 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.70522 -0.70562 -0.15331 0.11568 0.00000 + 25 2S 0.01455 -0.01494 0.29777 -0.23600 0.00000 + 26 3S -0.01636 0.03368 0.13535 -0.31468 0.00000 + 27 4S -0.00487 0.01664 -0.01280 0.31388 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.31543 + 30 5PZ -0.00008 0.00019 0.11653 0.16324 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.05039 + 33 6PZ 0.00326 0.01157 0.05085 -0.12290 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.00982 + 36 7PZ 0.00087 0.00332 -0.00059 0.07364 0.00000 + 37 8D 0 0.00033 -0.00034 0.01970 0.00920 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00287 + 40 8D+2 -0.00027 0.00048 0.00092 0.00948 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00141 0.00313 0.01632 -0.06321 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.03838 + 45 9D+2 0.00073 -0.00051 0.01141 -0.05054 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00025 0.00016 0.11486 0.20313 0.21653 + 48 2S 0.00810 0.00366 0.03664 0.15566 0.14559 + 49 3S 0.00088 -0.00016 0.00328 -0.01127 0.01196 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00021 0.00025 -0.01403 -0.01894 -0.00993 + 52 4PZ 0.00009 0.00013 -0.01158 -0.00859 -0.00967 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY -0.00249 -0.00104 -0.00352 -0.00674 -0.02439 + 55 5PZ -0.00086 -0.00055 -0.00658 -0.03232 0.00141 + 56 4 H 1S 0.00025 0.00016 0.11486 0.20313 -0.21653 + 57 2S 0.00810 0.00366 0.03664 0.15566 -0.14559 + 58 3S 0.00088 -0.00016 0.00328 -0.01127 -0.01196 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY -0.00021 -0.00025 0.01403 0.01894 -0.00993 + 61 4PZ 0.00009 0.00013 -0.01158 -0.00859 0.00967 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00249 0.00104 0.00352 0.00674 -0.02439 + 64 5PZ -0.00086 -0.00055 -0.00658 -0.03232 -0.00141 + 65 5 H 1S 0.00025 -0.00016 0.11486 -0.20313 0.21653 + 66 2S 0.00810 -0.00366 0.03664 -0.15566 0.14559 + 67 3S 0.00088 0.00016 0.00328 0.01127 0.01196 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PY 0.00021 -0.00025 -0.01403 0.01894 -0.00993 + 70 4PZ -0.00009 0.00013 0.01158 -0.00859 0.00967 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 5PY -0.00249 0.00104 -0.00352 0.00674 -0.02439 + 73 5PZ 0.00086 -0.00055 0.00658 -0.03232 -0.00141 + 74 6 H 1S 0.00025 -0.00016 0.11486 -0.20313 -0.21653 + 75 2S 0.00810 -0.00366 0.03664 -0.15566 -0.14559 + 76 3S 0.00088 0.00016 0.00328 0.01127 -0.01196 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY -0.00021 0.00025 0.01403 -0.01894 -0.00993 + 79 4PZ -0.00009 0.00013 0.01158 -0.00859 -0.00967 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00249 -0.00104 0.00352 -0.00674 -0.02439 + 82 5PZ 0.00086 -0.00055 0.00658 -0.03232 0.00141 + 6 7 8 9 10 + (AG)--O (B3G)--O (B3U)--O (AG)--V (B1U)--V + Eigenvalues -- -0.59045 -0.50394 -0.37815 0.04042 0.05019 + 1 1 C 1S 0.00939 0.00000 0.00000 -0.02073 0.01830 + 2 2S -0.02541 0.00000 0.00000 0.01369 -0.02636 + 3 3S -0.11414 0.00000 0.00000 0.49159 -0.23554 + 4 4S -0.01456 0.00000 0.00000 1.99887 0.60111 + 5 5PX 0.00000 0.00000 0.38287 0.00000 0.00000 + 6 5PY 0.00000 0.29847 0.00000 0.00000 0.00000 + 7 5PZ 0.40761 0.00000 0.00000 0.04727 -0.01817 + 8 6PX 0.00000 0.00000 0.26131 0.00000 0.00000 + 9 6PY 0.00000 0.08562 0.00000 0.00000 0.00000 + 10 6PZ 0.11688 0.00000 0.00000 0.20848 -0.56017 + 11 7PX 0.00000 0.00000 0.03079 0.00000 0.00000 + 12 7PY 0.00000 -0.08482 0.00000 0.00000 0.00000 + 13 7PZ 0.00747 0.00000 0.00000 0.37952 -1.84870 + 14 8D 0 -0.01956 0.00000 0.00000 -0.00151 0.00857 + 15 8D+1 0.00000 0.00000 -0.03123 0.00000 0.00000 + 16 8D-1 0.00000 0.04374 0.00000 0.00000 0.00000 + 17 8D+2 -0.01393 0.00000 0.00000 0.00127 0.00217 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.04522 0.00000 0.00000 0.07124 0.02938 + 20 9D+1 0.00000 0.00000 -0.01155 0.00000 0.00000 + 21 9D-1 0.00000 -0.09098 0.00000 0.00000 0.00000 + 22 9D+2 0.02155 0.00000 0.00000 -0.04904 0.02696 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00939 0.00000 0.00000 -0.02073 -0.01830 + 25 2S -0.02541 0.00000 0.00000 0.01369 0.02636 + 26 3S -0.11414 0.00000 0.00000 0.49159 0.23554 + 27 4S -0.01456 0.00000 0.00000 1.99887 -0.60111 + 28 5PX 0.00000 0.00000 0.38287 0.00000 0.00000 + 29 5PY 0.00000 -0.29847 0.00000 0.00000 0.00000 + 30 5PZ -0.40761 0.00000 0.00000 -0.04727 -0.01817 + 31 6PX 0.00000 0.00000 0.26131 0.00000 0.00000 + 32 6PY 0.00000 -0.08562 0.00000 0.00000 0.00000 + 33 6PZ -0.11688 0.00000 0.00000 -0.20848 -0.56017 + 34 7PX 0.00000 0.00000 0.03079 0.00000 0.00000 + 35 7PY 0.00000 0.08482 0.00000 0.00000 0.00000 + 36 7PZ -0.00747 0.00000 0.00000 -0.37952 -1.84870 + 37 8D 0 -0.01956 0.00000 0.00000 -0.00151 -0.00857 + 38 8D+1 0.00000 0.00000 0.03123 0.00000 0.00000 + 39 8D-1 0.00000 0.04374 0.00000 0.00000 0.00000 + 40 8D+2 -0.01393 0.00000 0.00000 0.00127 -0.00217 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.04522 0.00000 0.00000 0.07124 -0.02938 + 43 9D+1 0.00000 0.00000 0.01155 0.00000 0.00000 + 44 9D-1 0.00000 -0.09098 0.00000 0.00000 0.00000 + 45 9D+2 0.02155 0.00000 0.00000 -0.04904 -0.02696 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.17219 0.25817 0.00000 0.01228 -0.00283 + 48 2S 0.12359 0.33373 0.00000 -0.52257 0.56371 + 49 3S 0.00301 0.06387 0.00000 -0.98722 2.44977 + 50 4PX 0.00000 0.00000 0.01397 0.00000 0.00000 + 51 4PY -0.01234 -0.00594 0.00000 -0.00452 0.00254 + 52 4PZ 0.00265 -0.01007 0.00000 -0.00147 0.00184 + 53 5PX 0.00000 0.00000 0.00670 0.00000 0.00000 + 54 5PY -0.00494 -0.05998 0.00000 0.13892 -0.17536 + 55 5PZ -0.03240 -0.01914 0.00000 0.05222 -0.02105 + 56 4 H 1S 0.17219 -0.25817 0.00000 0.01228 -0.00283 + 57 2S 0.12359 -0.33373 0.00000 -0.52257 0.56371 + 58 3S 0.00301 -0.06387 0.00000 -0.98722 2.44977 + 59 4PX 0.00000 0.00000 0.01397 0.00000 0.00000 + 60 4PY 0.01234 -0.00594 0.00000 0.00452 -0.00254 + 61 4PZ 0.00265 0.01007 0.00000 -0.00147 0.00184 + 62 5PX 0.00000 0.00000 0.00670 0.00000 0.00000 + 63 5PY 0.00494 -0.05998 0.00000 -0.13892 0.17536 + 64 5PZ -0.03240 0.01914 0.00000 0.05222 -0.02105 + 65 5 H 1S 0.17219 -0.25817 0.00000 0.01228 0.00283 + 66 2S 0.12359 -0.33373 0.00000 -0.52257 -0.56371 + 67 3S 0.00301 -0.06387 0.00000 -0.98722 -2.44977 + 68 4PX 0.00000 0.00000 0.01397 0.00000 0.00000 + 69 4PY -0.01234 0.00594 0.00000 -0.00452 -0.00254 + 70 4PZ -0.00265 -0.01007 0.00000 0.00147 0.00184 + 71 5PX 0.00000 0.00000 0.00670 0.00000 0.00000 + 72 5PY -0.00494 0.05998 0.00000 0.13892 0.17536 + 73 5PZ 0.03240 -0.01914 0.00000 -0.05222 -0.02105 + 74 6 H 1S 0.17219 0.25817 0.00000 0.01228 0.00283 + 75 2S 0.12359 0.33373 0.00000 -0.52257 -0.56371 + 76 3S 0.00301 0.06387 0.00000 -0.98722 -2.44977 + 77 4PX 0.00000 0.00000 0.01397 0.00000 0.00000 + 78 4PY 0.01234 0.00594 0.00000 0.00452 0.00254 + 79 4PZ -0.00265 0.01007 0.00000 0.00147 0.00184 + 80 5PX 0.00000 0.00000 0.00670 0.00000 0.00000 + 81 5PY 0.00494 0.05998 0.00000 -0.13892 -0.17536 + 82 5PZ 0.03240 0.01914 0.00000 -0.05222 -0.02105 + 11 12 13 14 15 + (B2U)--V (B3G)--V (B2G)--V (B3U)--V (AG)--V + Eigenvalues -- 0.05145 0.07087 0.10245 0.12042 0.12748 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00775 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00365 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.29056 + 4 4S 0.00000 0.00000 0.00000 0.00000 1.53120 + 5 5PX 0.00000 0.00000 0.18371 -0.10757 0.00000 + 6 5PY -0.04874 -0.02706 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.05072 + 8 6PX 0.00000 0.00000 0.23720 -0.15294 0.00000 + 9 6PY -0.35808 -0.40308 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.15666 + 11 7PX 0.00000 0.00000 1.75321 0.65650 0.00000 + 12 7PY -1.17814 -4.59176 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 2.23764 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.01123 + 15 8D+1 0.00000 0.00000 0.02331 0.00634 0.00000 + 16 8D-1 -0.00119 -0.00111 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00559 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.02186 + 20 9D+1 0.00000 0.00000 -0.00925 0.04869 0.00000 + 21 9D-1 -0.02541 -0.27603 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.04794 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00775 + 25 2S 0.00000 0.00000 0.00000 0.00000 0.00365 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.29056 + 27 4S 0.00000 0.00000 0.00000 0.00000 1.53120 + 28 5PX 0.00000 0.00000 -0.18371 -0.10757 0.00000 + 29 5PY -0.04874 0.02706 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.05072 + 31 6PX 0.00000 0.00000 -0.23720 -0.15294 0.00000 + 32 6PY -0.35808 0.40308 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.15666 + 34 7PX 0.00000 0.00000 -1.75321 0.65650 0.00000 + 35 7PY -1.17814 4.59176 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -2.23764 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01123 + 38 8D+1 0.00000 0.00000 0.02331 -0.00634 0.00000 + 39 8D-1 0.00119 -0.00111 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00559 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.02186 + 43 9D+1 0.00000 0.00000 -0.00925 -0.04869 0.00000 + 44 9D-1 0.02541 -0.27603 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.04794 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00643 -0.00534 0.00000 0.00000 -0.01445 + 48 2S 0.59176 1.10343 0.00000 0.00000 -0.26699 + 49 3S 2.64982 6.38272 0.00000 0.00000 -0.48916 + 50 4PX 0.00000 0.00000 0.01698 0.00759 0.00000 + 51 4PY 0.00015 -0.00267 0.00000 0.00000 0.00156 + 52 4PZ 0.00268 0.00200 0.00000 0.00000 0.01318 + 53 5PX 0.00000 0.00000 -0.03715 -0.10481 0.00000 + 54 5PY -0.11369 -0.18864 0.00000 0.00000 0.09940 + 55 5PZ -0.13925 -0.08794 0.00000 0.00000 -0.14332 + 56 4 H 1S 0.00643 0.00534 0.00000 0.00000 -0.01445 + 57 2S -0.59176 -1.10343 0.00000 0.00000 -0.26699 + 58 3S -2.64982 -6.38272 0.00000 0.00000 -0.48916 + 59 4PX 0.00000 0.00000 0.01698 0.00759 0.00000 + 60 4PY 0.00015 -0.00267 0.00000 0.00000 -0.00156 + 61 4PZ -0.00268 -0.00200 0.00000 0.00000 0.01318 + 62 5PX 0.00000 0.00000 -0.03715 -0.10481 0.00000 + 63 5PY -0.11369 -0.18864 0.00000 0.00000 -0.09940 + 64 5PZ 0.13925 0.08794 0.00000 0.00000 -0.14332 + 65 5 H 1S -0.00643 0.00534 0.00000 0.00000 -0.01445 + 66 2S 0.59176 -1.10343 0.00000 0.00000 -0.26699 + 67 3S 2.64982 -6.38272 0.00000 0.00000 -0.48916 + 68 4PX 0.00000 0.00000 -0.01698 0.00759 0.00000 + 69 4PY 0.00015 0.00267 0.00000 0.00000 0.00156 + 70 4PZ -0.00268 0.00200 0.00000 0.00000 -0.01318 + 71 5PX 0.00000 0.00000 0.03715 -0.10481 0.00000 + 72 5PY -0.11369 0.18864 0.00000 0.00000 0.09940 + 73 5PZ 0.13925 -0.08794 0.00000 0.00000 0.14332 + 74 6 H 1S 0.00643 -0.00534 0.00000 0.00000 -0.01445 + 75 2S -0.59176 1.10343 0.00000 0.00000 -0.26699 + 76 3S -2.64982 6.38272 0.00000 0.00000 -0.48916 + 77 4PX 0.00000 0.00000 -0.01698 0.00759 0.00000 + 78 4PY 0.00015 0.00267 0.00000 0.00000 -0.00156 + 79 4PZ 0.00268 -0.00200 0.00000 0.00000 -0.01318 + 80 5PX 0.00000 0.00000 0.03715 -0.10481 0.00000 + 81 5PY -0.11369 0.18864 0.00000 0.00000 -0.09940 + 82 5PZ -0.13925 0.08794 0.00000 0.00000 0.14332 + 16 17 18 19 20 + (B1U)--V (B2U)--V (AG)--V (B3G)--V (B2G)--V + Eigenvalues -- 0.14676 0.17749 0.17858 0.20662 0.20992 + 1 1 C 1S -0.02920 0.00000 0.01942 0.00000 0.00000 + 2 2S 0.02698 0.00000 -0.16203 0.00000 0.00000 + 3 3S 1.03679 0.00000 1.70820 0.00000 0.00000 + 4 4S 24.36961 0.00000 4.80870 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.32329 + 6 5PY 0.00000 0.13549 0.00000 -0.12119 0.00000 + 7 5PZ 0.01938 0.00000 -0.06094 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.23796 + 9 6PY 0.00000 -1.11595 0.00000 0.67086 0.00000 + 10 6PZ -1.06713 0.00000 0.60805 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 1.83458 + 12 7PY 0.00000 -2.83756 0.00000 9.80879 0.00000 + 13 7PZ -10.80282 0.00000 0.68157 0.00000 0.00000 + 14 8D 0 0.00663 0.00000 -0.01829 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02066 + 16 8D-1 0.00000 -0.01569 0.00000 -0.01571 0.00000 + 17 8D+2 0.00483 0.00000 0.01916 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.09498 0.00000 -0.01655 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.12172 + 21 9D-1 0.00000 -0.24212 0.00000 0.83723 0.00000 + 22 9D+2 -0.13908 0.00000 -0.26872 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.02920 0.00000 0.01942 0.00000 0.00000 + 25 2S -0.02698 0.00000 -0.16203 0.00000 0.00000 + 26 3S -1.03679 0.00000 1.70820 0.00000 0.00000 + 27 4S -24.36961 0.00000 4.80870 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.32329 + 29 5PY 0.00000 0.13549 0.00000 0.12119 0.00000 + 30 5PZ 0.01938 0.00000 0.06094 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.23796 + 32 6PY 0.00000 -1.11595 0.00000 -0.67086 0.00000 + 33 6PZ -1.06713 0.00000 -0.60805 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -1.83458 + 35 7PY 0.00000 -2.83756 0.00000 -9.80879 0.00000 + 36 7PZ -10.80282 0.00000 -0.68157 0.00000 0.00000 + 37 8D 0 -0.00663 0.00000 -0.01829 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02066 + 39 8D-1 0.00000 0.01569 0.00000 -0.01571 0.00000 + 40 8D+2 -0.00483 0.00000 0.01916 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.09498 0.00000 -0.01655 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.12172 + 44 9D-1 0.00000 0.24212 0.00000 0.83723 0.00000 + 45 9D+2 0.13908 0.00000 -0.26872 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01306 0.03603 -0.04287 -0.05869 0.00000 + 48 2S -0.03779 2.28438 -2.21718 -2.96708 0.00000 + 49 3S 5.05496 3.57781 -1.27751 -7.72945 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00454 + 51 4PY -0.00132 -0.01672 0.01455 0.01447 0.00000 + 52 4PZ -0.00652 -0.00431 0.00430 0.00480 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.22905 + 54 5PY -0.15972 -0.46594 0.42363 0.53263 0.00000 + 55 5PZ 0.11881 -0.39115 0.33730 0.20093 0.00000 + 56 4 H 1S 0.01306 -0.03603 -0.04287 0.05869 0.00000 + 57 2S -0.03779 -2.28438 -2.21718 2.96708 0.00000 + 58 3S 5.05496 -3.57781 -1.27751 7.72945 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00454 + 60 4PY 0.00132 -0.01672 -0.01455 0.01447 0.00000 + 61 4PZ -0.00652 0.00431 0.00430 -0.00480 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.22905 + 63 5PY 0.15972 -0.46594 -0.42363 0.53263 0.00000 + 64 5PZ 0.11881 0.39115 0.33730 -0.20093 0.00000 + 65 5 H 1S -0.01306 0.03603 -0.04287 0.05869 0.00000 + 66 2S 0.03779 2.28438 -2.21718 2.96708 0.00000 + 67 3S -5.05496 3.57781 -1.27751 7.72945 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00454 + 69 4PY 0.00132 -0.01672 0.01455 -0.01447 0.00000 + 70 4PZ -0.00652 0.00431 -0.00430 0.00480 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.22905 + 72 5PY 0.15972 -0.46594 0.42363 -0.53263 0.00000 + 73 5PZ 0.11881 0.39115 -0.33730 0.20093 0.00000 + 74 6 H 1S -0.01306 -0.03603 -0.04287 -0.05869 0.00000 + 75 2S 0.03779 -2.28438 -2.21718 -2.96708 0.00000 + 76 3S -5.05496 -3.57781 -1.27751 -7.72945 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00454 + 78 4PY -0.00132 -0.01672 -0.01455 -0.01447 0.00000 + 79 4PZ -0.00652 -0.00431 -0.00430 -0.00480 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.22905 + 81 5PY -0.15972 -0.46594 -0.42363 -0.53263 0.00000 + 82 5PZ 0.11881 -0.39115 -0.33730 -0.20093 0.00000 + 21 22 23 24 25 + (B1U)--V (AG)--V (B2U)--V (B1G)--V (B1U)--V + Eigenvalues -- 0.22420 0.25241 0.29267 0.32770 0.32896 + 1 1 C 1S 0.02484 -0.03451 0.00000 0.00000 -0.02821 + 2 2S -0.16282 0.08856 0.00000 0.00000 0.19052 + 3 3S 0.79998 1.22704 0.00000 0.00000 -5.27906 + 4 4S 34.39677 0.34568 0.00000 0.00000 17.71555 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.15595 0.00000 0.00000 + 7 5PZ -0.06590 0.08955 0.00000 0.00000 0.05733 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.80119 0.00000 0.00000 + 10 6PZ 2.33158 0.16883 0.00000 0.00000 6.07438 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.78793 0.00000 0.00000 + 13 7PZ -8.84419 -0.52696 0.00000 0.00000 -3.65630 + 14 8D 0 -0.01584 0.02101 0.00000 0.00000 -0.03911 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.06118 0.00000 0.00000 + 17 8D+2 0.01250 0.03899 0.00000 0.00000 0.04838 + 18 8D-2 0.00000 0.00000 0.00000 0.03405 0.00000 + 19 9D 0 -0.34991 -0.66627 0.00000 0.00000 -1.59174 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.41146 0.00000 0.00000 + 22 9D+2 -0.55647 -0.29867 0.00000 0.00000 -0.90854 + 23 9D-2 0.00000 0.00000 0.00000 -0.08206 0.00000 + 24 2 C 1S -0.02484 -0.03451 0.00000 0.00000 0.02821 + 25 2S 0.16282 0.08856 0.00000 0.00000 -0.19052 + 26 3S -0.79998 1.22704 0.00000 0.00000 5.27906 + 27 4S -34.39677 0.34568 0.00000 0.00000 -17.71555 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 -0.15595 0.00000 0.00000 + 30 5PZ -0.06590 -0.08955 0.00000 0.00000 0.05733 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 -0.80119 0.00000 0.00000 + 33 6PZ 2.33158 -0.16883 0.00000 0.00000 6.07438 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 -0.78793 0.00000 0.00000 + 36 7PZ -8.84419 0.52696 0.00000 0.00000 -3.65630 + 37 8D 0 0.01584 0.02101 0.00000 0.00000 0.03911 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.06118 0.00000 0.00000 + 40 8D+2 -0.01250 0.03899 0.00000 0.00000 -0.04838 + 41 8D-2 0.00000 0.00000 0.00000 0.03405 0.00000 + 42 9D 0 0.34991 -0.66627 0.00000 0.00000 1.59174 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.41146 0.00000 0.00000 + 45 9D+2 0.55647 -0.29867 0.00000 0.00000 0.90854 + 46 9D-2 0.00000 0.00000 0.00000 -0.08206 0.00000 + 47 3 H 1S -0.02343 -0.07775 0.13769 0.00000 -0.12687 + 48 2S -3.67794 -1.19410 1.59309 0.00000 -4.24324 + 49 3S 1.39194 0.16708 0.48809 0.00000 0.50226 + 50 4PX 0.00000 0.00000 0.00000 -0.01466 0.00000 + 51 4PY 0.01171 -0.00314 0.00190 0.00000 -0.01788 + 52 4PZ 0.00621 0.00623 0.00708 0.00000 -0.00222 + 53 5PX 0.00000 0.00000 0.00000 0.67451 0.00000 + 54 5PY 0.72132 -0.45851 -0.07521 0.00000 -0.01289 + 55 5PZ 0.47881 0.50905 0.38928 0.00000 0.37216 + 56 4 H 1S -0.02343 -0.07775 -0.13769 0.00000 -0.12687 + 57 2S -3.67794 -1.19410 -1.59309 0.00000 -4.24324 + 58 3S 1.39194 0.16708 -0.48809 0.00000 0.50226 + 59 4PX 0.00000 0.00000 0.00000 0.01466 0.00000 + 60 4PY -0.01171 0.00314 0.00190 0.00000 0.01788 + 61 4PZ 0.00621 0.00623 -0.00708 0.00000 -0.00222 + 62 5PX 0.00000 0.00000 0.00000 -0.67451 0.00000 + 63 5PY -0.72132 0.45851 -0.07521 0.00000 0.01289 + 64 5PZ 0.47881 0.50905 -0.38928 0.00000 0.37216 + 65 5 H 1S 0.02343 -0.07775 0.13769 0.00000 0.12687 + 66 2S 3.67794 -1.19410 1.59309 0.00000 4.24324 + 67 3S -1.39194 0.16708 0.48809 0.00000 -0.50226 + 68 4PX 0.00000 0.00000 0.00000 -0.01466 0.00000 + 69 4PY -0.01171 -0.00314 0.00190 0.00000 0.01788 + 70 4PZ 0.00621 -0.00623 -0.00708 0.00000 -0.00222 + 71 5PX 0.00000 0.00000 0.00000 0.67451 0.00000 + 72 5PY -0.72132 -0.45851 -0.07521 0.00000 0.01289 + 73 5PZ 0.47881 -0.50905 -0.38928 0.00000 0.37216 + 74 6 H 1S 0.02343 -0.07775 -0.13769 0.00000 0.12687 + 75 2S 3.67794 -1.19410 -1.59309 0.00000 4.24324 + 76 3S -1.39194 0.16708 -0.48809 0.00000 -0.50226 + 77 4PX 0.00000 0.00000 0.00000 0.01466 0.00000 + 78 4PY 0.01171 0.00314 0.00190 0.00000 -0.01788 + 79 4PZ 0.00621 -0.00623 0.00708 0.00000 -0.00222 + 80 5PX 0.00000 0.00000 0.00000 -0.67451 0.00000 + 81 5PY 0.72132 0.45851 -0.07521 0.00000 -0.01289 + 82 5PZ 0.47881 -0.50905 0.38928 0.00000 0.37216 + 26 27 28 29 30 + (AU)--V (AG)--V (B1U)--V (B3U)--V (B3G)--V + Eigenvalues -- 0.40321 0.40665 0.41332 0.43845 0.45086 + 1 1 C 1S 0.00000 -0.00497 0.03100 0.00000 0.00000 + 2 2S 0.00000 -0.00529 -0.13954 0.00000 0.00000 + 3 3S 0.00000 -0.13354 1.94543 0.00000 0.00000 + 4 4S 0.00000 1.00915 10.44368 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.12087 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.20987 + 7 5PZ 0.00000 0.17144 0.07839 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.86308 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -1.50348 + 10 6PZ 0.00000 0.77623 -5.51518 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.40903 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 7.93080 + 13 7PZ 0.00000 1.70298 -5.65631 0.00000 0.00000 + 14 8D 0 0.00000 -0.03935 0.10355 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.03162 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05292 + 17 8D+2 0.00000 -0.03442 0.02530 0.00000 0.00000 + 18 8D-2 0.05415 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.22417 0.64341 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.13356 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 3.43415 + 22 9D+2 0.00000 0.29747 -0.04301 0.00000 0.00000 + 23 9D-2 -1.03145 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00497 -0.03100 0.00000 0.00000 + 25 2S 0.00000 -0.00529 0.13954 0.00000 0.00000 + 26 3S 0.00000 -0.13354 -1.94543 0.00000 0.00000 + 27 4S 0.00000 1.00915 -10.44368 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 -0.12087 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 -0.20987 + 30 5PZ 0.00000 -0.17144 0.07839 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -0.86308 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 1.50348 + 33 6PZ 0.00000 -0.77623 -5.51518 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -0.40903 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -7.93080 + 36 7PZ 0.00000 -1.70298 -5.65631 0.00000 0.00000 + 37 8D 0 0.00000 -0.03935 -0.10355 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 -0.03162 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05292 + 40 8D+2 0.00000 -0.03442 -0.02530 0.00000 0.00000 + 41 8D-2 -0.05415 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.22417 -0.64341 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.13356 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 3.43415 + 45 9D+2 0.00000 0.29747 0.04301 0.00000 0.00000 + 46 9D-2 1.03145 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00286 -0.01922 0.00000 -0.04169 + 48 2S 0.00000 -0.23142 2.92044 0.00000 -4.80252 + 49 3S 0.00000 -0.24675 2.65032 0.00000 -4.76176 + 50 4PX -0.00233 0.00000 0.00000 -0.01772 0.00000 + 51 4PY 0.00000 0.01331 -0.00512 0.00000 -0.00915 + 52 4PZ 0.00000 0.01457 0.01186 0.00000 -0.03976 + 53 5PX 1.33163 0.00000 0.00000 0.97741 0.00000 + 54 5PY 0.00000 0.22650 -1.27760 0.00000 0.76699 + 55 5PZ 0.00000 -0.97329 0.27504 0.00000 -1.00331 + 56 4 H 1S 0.00000 0.00286 -0.01922 0.00000 0.04169 + 57 2S 0.00000 -0.23142 2.92044 0.00000 4.80252 + 58 3S 0.00000 -0.24675 2.65032 0.00000 4.76176 + 59 4PX 0.00233 0.00000 0.00000 -0.01772 0.00000 + 60 4PY 0.00000 -0.01331 0.00512 0.00000 -0.00915 + 61 4PZ 0.00000 0.01457 0.01186 0.00000 0.03976 + 62 5PX -1.33163 0.00000 0.00000 0.97741 0.00000 + 63 5PY 0.00000 -0.22650 1.27760 0.00000 0.76699 + 64 5PZ 0.00000 -0.97329 0.27504 0.00000 1.00331 + 65 5 H 1S 0.00000 0.00286 0.01922 0.00000 0.04169 + 66 2S 0.00000 -0.23142 -2.92044 0.00000 4.80252 + 67 3S 0.00000 -0.24675 -2.65032 0.00000 4.76176 + 68 4PX 0.00233 0.00000 0.00000 -0.01772 0.00000 + 69 4PY 0.00000 0.01331 0.00512 0.00000 0.00915 + 70 4PZ 0.00000 -0.01457 0.01186 0.00000 -0.03976 + 71 5PX -1.33163 0.00000 0.00000 0.97741 0.00000 + 72 5PY 0.00000 0.22650 1.27760 0.00000 -0.76699 + 73 5PZ 0.00000 0.97329 0.27504 0.00000 -1.00331 + 74 6 H 1S 0.00000 0.00286 0.01922 0.00000 -0.04169 + 75 2S 0.00000 -0.23142 -2.92044 0.00000 -4.80252 + 76 3S 0.00000 -0.24675 -2.65032 0.00000 -4.76176 + 77 4PX -0.00233 0.00000 0.00000 -0.01772 0.00000 + 78 4PY 0.00000 -0.01331 -0.00512 0.00000 0.00915 + 79 4PZ 0.00000 -0.01457 0.01186 0.00000 0.03976 + 80 5PX 1.33163 0.00000 0.00000 0.97741 0.00000 + 81 5PY 0.00000 -0.22650 -1.27760 0.00000 -0.76699 + 82 5PZ 0.00000 0.97329 0.27504 0.00000 1.00331 + 31 32 33 34 35 + (B2U)--V (AG)--V (B3G)--V (B2G)--V (B2U)--V + Eigenvalues -- 0.47240 0.53253 0.54120 0.54804 0.55925 + 1 1 C 1S 0.00000 -0.08449 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.05639 0.00000 0.00000 0.00000 + 3 3S 0.00000 5.38060 0.00000 0.00000 0.00000 + 4 4S 0.00000 4.79148 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.26684 0.00000 + 6 5PY -0.15098 0.00000 0.14375 0.00000 0.01445 + 7 5PZ 0.00000 0.01263 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 1.74210 0.00000 + 9 6PY -2.10776 0.00000 3.26134 0.00000 -4.82087 + 10 6PZ 0.00000 1.64946 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 1.36524 0.00000 + 12 7PY -2.26801 0.00000 3.02108 0.00000 -1.13971 + 13 7PZ 0.00000 0.61803 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00434 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.00021 0.00000 + 16 8D-1 -0.04075 0.00000 0.07267 0.00000 -0.03037 + 17 8D+2 0.00000 -0.01465 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.10072 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.18393 0.00000 + 21 9D-1 -0.19585 0.00000 -2.34326 0.00000 -1.41918 + 22 9D+2 0.00000 -0.83938 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.08449 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.05639 0.00000 0.00000 0.00000 + 26 3S 0.00000 5.38060 0.00000 0.00000 0.00000 + 27 4S 0.00000 4.79148 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 -0.26684 0.00000 + 29 5PY -0.15098 0.00000 -0.14375 0.00000 0.01445 + 30 5PZ 0.00000 -0.01263 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -1.74210 0.00000 + 32 6PY -2.10776 0.00000 -3.26134 0.00000 -4.82087 + 33 6PZ 0.00000 -1.64946 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -1.36524 0.00000 + 35 7PY -2.26801 0.00000 -3.02108 0.00000 -1.13971 + 36 7PZ 0.00000 -0.61803 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00434 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 -0.00021 0.00000 + 39 8D-1 0.04075 0.00000 0.07267 0.00000 0.03037 + 40 8D+2 0.00000 -0.01465 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.10072 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.18393 0.00000 + 44 9D-1 0.19585 0.00000 -2.34326 0.00000 1.41918 + 45 9D+2 0.00000 -0.83938 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.01654 0.05831 0.00915 0.00000 -0.07929 + 48 2S 3.14059 -4.68722 0.63278 0.00000 8.09008 + 49 3S 2.23801 -0.91819 -2.16949 0.00000 1.01876 + 50 4PX 0.00000 0.00000 0.00000 0.03058 0.00000 + 51 4PY -0.02294 0.00983 0.03324 0.00000 0.01327 + 52 4PZ -0.00053 0.00307 0.02358 0.00000 -0.02301 + 53 5PX 0.00000 0.00000 0.00000 -1.26695 0.00000 + 54 5PY 0.05939 0.96618 -1.35561 0.00000 -2.82466 + 55 5PZ -1.00971 0.64436 1.08007 0.00000 -0.75070 + 56 4 H 1S 0.01654 0.05831 -0.00915 0.00000 0.07929 + 57 2S -3.14059 -4.68722 -0.63278 0.00000 -8.09008 + 58 3S -2.23801 -0.91819 2.16949 0.00000 -1.01876 + 59 4PX 0.00000 0.00000 0.00000 0.03058 0.00000 + 60 4PY -0.02294 -0.00983 0.03324 0.00000 0.01327 + 61 4PZ 0.00053 0.00307 -0.02358 0.00000 0.02301 + 62 5PX 0.00000 0.00000 0.00000 -1.26695 0.00000 + 63 5PY 0.05939 -0.96618 -1.35561 0.00000 -2.82466 + 64 5PZ 1.00971 0.64436 -1.08007 0.00000 0.75070 + 65 5 H 1S -0.01654 0.05831 -0.00915 0.00000 -0.07929 + 66 2S 3.14059 -4.68722 -0.63278 0.00000 8.09008 + 67 3S 2.23801 -0.91819 2.16949 0.00000 1.01876 + 68 4PX 0.00000 0.00000 0.00000 -0.03058 0.00000 + 69 4PY -0.02294 0.00983 -0.03324 0.00000 0.01327 + 70 4PZ 0.00053 -0.00307 0.02358 0.00000 0.02301 + 71 5PX 0.00000 0.00000 0.00000 1.26695 0.00000 + 72 5PY 0.05939 0.96618 1.35561 0.00000 -2.82466 + 73 5PZ 1.00971 -0.64436 1.08007 0.00000 0.75070 + 74 6 H 1S 0.01654 0.05831 0.00915 0.00000 0.07929 + 75 2S -3.14059 -4.68722 0.63278 0.00000 -8.09008 + 76 3S -2.23801 -0.91819 -2.16949 0.00000 -1.01876 + 77 4PX 0.00000 0.00000 0.00000 -0.03058 0.00000 + 78 4PY -0.02294 -0.00983 -0.03324 0.00000 0.01327 + 79 4PZ -0.00053 -0.00307 -0.02358 0.00000 -0.02301 + 80 5PX 0.00000 0.00000 0.00000 1.26695 0.00000 + 81 5PY 0.05939 -0.96618 1.35561 0.00000 -2.82466 + 82 5PZ -1.00971 -0.64436 -1.08007 0.00000 -0.75070 + 36 37 38 39 40 + (AG)--V (B3U)--V (B2U)--V (B1U)--V (B3G)--V + Eigenvalues -- 0.60098 0.61182 0.61316 0.61758 0.63176 + 1 1 C 1S -0.03345 0.00000 0.00000 -0.06599 0.00000 + 2 2S -0.08748 0.00000 0.00000 -0.09882 0.00000 + 3 3S 7.02205 0.00000 0.00000 5.07243 0.00000 + 4 4S 0.64002 0.00000 0.00000 21.91444 0.00000 + 5 5PX 0.00000 0.05827 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.20507 0.00000 -0.04865 + 7 5PZ 0.05216 0.00000 0.00000 0.16472 0.00000 + 8 6PX 0.00000 1.36435 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -1.69192 0.00000 -8.51042 + 10 6PZ 1.36349 0.00000 0.00000 5.42945 0.00000 + 11 7PX 0.00000 0.12211 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.34091 0.00000 -3.30841 + 13 7PZ 0.25184 0.00000 0.00000 -4.06748 0.00000 + 14 8D 0 0.01283 0.00000 0.00000 0.00554 0.00000 + 15 8D+1 0.00000 -0.03460 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.03346 0.00000 -0.01175 + 17 8D+2 -0.01445 0.00000 0.00000 -0.00191 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -1.33658 0.00000 0.00000 -0.50440 0.00000 + 20 9D+1 0.00000 1.21242 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.94031 0.00000 -0.52988 + 22 9D+2 -0.04912 0.00000 0.00000 -1.14833 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S -0.03345 0.00000 0.00000 0.06599 0.00000 + 25 2S -0.08748 0.00000 0.00000 0.09882 0.00000 + 26 3S 7.02205 0.00000 0.00000 -5.07243 0.00000 + 27 4S 0.64002 0.00000 0.00000 -21.91444 0.00000 + 28 5PX 0.00000 0.05827 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 -0.20507 0.00000 0.04865 + 30 5PZ -0.05216 0.00000 0.00000 0.16472 0.00000 + 31 6PX 0.00000 1.36435 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 -1.69192 0.00000 8.51042 + 33 6PZ -1.36349 0.00000 0.00000 5.42945 0.00000 + 34 7PX 0.00000 0.12211 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 -0.34091 0.00000 3.30841 + 36 7PZ -0.25184 0.00000 0.00000 -4.06748 0.00000 + 37 8D 0 0.01283 0.00000 0.00000 -0.00554 0.00000 + 38 8D+1 0.00000 0.03460 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.03346 0.00000 -0.01175 + 40 8D+2 -0.01445 0.00000 0.00000 0.00191 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -1.33658 0.00000 0.00000 0.50440 0.00000 + 43 9D+1 0.00000 -1.21242 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 -0.94031 0.00000 -0.52988 + 45 9D+2 -0.04912 0.00000 0.00000 1.14833 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.01234 0.00000 0.15120 -0.01903 0.01537 + 48 2S -3.08742 0.00000 2.83946 -7.76697 12.48582 + 49 3S -0.16174 0.00000 0.62051 -0.00861 2.23240 + 50 4PX 0.00000 0.00386 0.00000 0.00000 0.00000 + 51 4PY -0.00450 0.00000 0.01646 -0.00413 0.00354 + 52 4PZ 0.00894 0.00000 0.02081 -0.00078 -0.01218 + 53 5PX 0.00000 -0.81527 0.00000 0.00000 0.00000 + 54 5PY 1.23773 0.00000 -1.46889 1.82460 -3.87574 + 55 5PZ 1.30368 0.00000 -1.43500 1.49090 -2.87293 + 56 4 H 1S -0.01234 0.00000 -0.15120 -0.01903 -0.01537 + 57 2S -3.08742 0.00000 -2.83946 -7.76697 -12.48582 + 58 3S -0.16174 0.00000 -0.62051 -0.00861 -2.23240 + 59 4PX 0.00000 0.00386 0.00000 0.00000 0.00000 + 60 4PY 0.00450 0.00000 0.01646 0.00413 0.00354 + 61 4PZ 0.00894 0.00000 -0.02081 -0.00078 0.01218 + 62 5PX 0.00000 -0.81527 0.00000 0.00000 0.00000 + 63 5PY -1.23773 0.00000 -1.46889 -1.82460 -3.87574 + 64 5PZ 1.30368 0.00000 1.43500 1.49090 2.87293 + 65 5 H 1S -0.01234 0.00000 0.15120 0.01903 -0.01537 + 66 2S -3.08742 0.00000 2.83946 7.76697 -12.48582 + 67 3S -0.16174 0.00000 0.62051 0.00861 -2.23240 + 68 4PX 0.00000 0.00386 0.00000 0.00000 0.00000 + 69 4PY -0.00450 0.00000 0.01646 0.00413 -0.00354 + 70 4PZ -0.00894 0.00000 -0.02081 -0.00078 -0.01218 + 71 5PX 0.00000 -0.81527 0.00000 0.00000 0.00000 + 72 5PY 1.23773 0.00000 -1.46889 -1.82460 3.87574 + 73 5PZ -1.30368 0.00000 1.43500 1.49090 -2.87293 + 74 6 H 1S -0.01234 0.00000 -0.15120 0.01903 0.01537 + 75 2S -3.08742 0.00000 -2.83946 7.76697 12.48582 + 76 3S -0.16174 0.00000 -0.62051 0.00861 2.23240 + 77 4PX 0.00000 0.00386 0.00000 0.00000 0.00000 + 78 4PY 0.00450 0.00000 0.01646 -0.00413 -0.00354 + 79 4PZ -0.00894 0.00000 0.02081 -0.00078 0.01218 + 80 5PX 0.00000 -0.81527 0.00000 0.00000 0.00000 + 81 5PY -1.23773 0.00000 -1.46889 1.82460 3.87574 + 82 5PZ -1.30368 0.00000 -1.43500 1.49090 2.87293 + 41 42 43 44 45 + (AG)--V (B1G)--V (B1U)--V (B1U)--V (B2G)--V + Eigenvalues -- 0.64165 0.65141 0.69467 0.72957 0.73019 + 1 1 C 1S -0.06881 0.00000 0.10820 -0.06069 0.00000 + 2 2S 0.06773 0.00000 0.01009 0.13946 0.00000 + 3 3S -1.73685 0.00000 -13.87612 -1.52176 0.00000 + 4 4S 0.64419 0.00000 14.66225 8.84879 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.18201 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.11527 0.00000 -0.10229 -0.22635 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -2.84463 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.57376 0.00000 11.54035 4.34304 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.19626 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.68517 0.00000 -3.40277 -3.15493 0.00000 + 14 8D 0 -0.01071 0.00000 -0.04762 0.00420 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08129 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.01997 0.00000 0.01414 0.02503 0.00000 + 18 8D-2 0.00000 -0.01721 0.00000 0.00000 0.00000 + 19 9D 0 2.38631 0.00000 -3.93729 -3.22582 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 3.41679 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 1.22483 0.00000 -2.62995 -0.91956 0.00000 + 23 9D-2 0.00000 1.34449 0.00000 0.00000 0.00000 + 24 2 C 1S -0.06881 0.00000 -0.10820 0.06069 0.00000 + 25 2S 0.06773 0.00000 -0.01009 -0.13946 0.00000 + 26 3S -1.73685 0.00000 13.87612 1.52176 0.00000 + 27 4S 0.64419 0.00000 -14.66225 -8.84879 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.18201 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.11527 0.00000 -0.10229 -0.22635 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 2.84463 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.57376 0.00000 11.54035 4.34304 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.19626 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.68517 0.00000 -3.40277 -3.15493 0.00000 + 37 8D 0 -0.01071 0.00000 0.04762 -0.00420 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08129 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.01997 0.00000 -0.01414 -0.02503 0.00000 + 41 8D-2 0.00000 -0.01721 0.00000 0.00000 0.00000 + 42 9D 0 2.38631 0.00000 3.93729 3.22582 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 3.41679 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 1.22483 0.00000 2.62995 0.91956 0.00000 + 46 9D-2 0.00000 1.34449 0.00000 0.00000 0.00000 + 47 3 H 1S -0.14770 0.00000 0.18795 -0.06713 0.00000 + 48 2S 0.88735 0.00000 -5.61653 -4.64014 0.00000 + 49 3S -0.31079 0.00000 0.77786 1.03547 0.00000 + 50 4PX 0.00000 0.02533 0.00000 0.00000 -0.00830 + 51 4PY -0.02833 0.00000 0.00373 -0.01190 0.00000 + 52 4PZ -0.00668 0.00000 0.00615 -0.03923 0.00000 + 53 5PX 0.00000 -1.30237 0.00000 0.00000 -0.99671 + 54 5PY 1.06939 0.00000 -0.35364 0.35873 0.00000 + 55 5PZ -1.39092 0.00000 1.33951 2.90037 0.00000 + 56 4 H 1S -0.14770 0.00000 0.18795 -0.06713 0.00000 + 57 2S 0.88735 0.00000 -5.61653 -4.64014 0.00000 + 58 3S -0.31079 0.00000 0.77786 1.03547 0.00000 + 59 4PX 0.00000 -0.02533 0.00000 0.00000 -0.00830 + 60 4PY 0.02833 0.00000 -0.00373 0.01190 0.00000 + 61 4PZ -0.00668 0.00000 0.00615 -0.03923 0.00000 + 62 5PX 0.00000 1.30237 0.00000 0.00000 -0.99671 + 63 5PY -1.06939 0.00000 0.35364 -0.35873 0.00000 + 64 5PZ -1.39092 0.00000 1.33951 2.90037 0.00000 + 65 5 H 1S -0.14770 0.00000 -0.18795 0.06713 0.00000 + 66 2S 0.88735 0.00000 5.61653 4.64014 0.00000 + 67 3S -0.31079 0.00000 -0.77786 -1.03547 0.00000 + 68 4PX 0.00000 0.02533 0.00000 0.00000 0.00830 + 69 4PY -0.02833 0.00000 -0.00373 0.01190 0.00000 + 70 4PZ 0.00668 0.00000 0.00615 -0.03923 0.00000 + 71 5PX 0.00000 -1.30237 0.00000 0.00000 0.99671 + 72 5PY 1.06939 0.00000 0.35364 -0.35873 0.00000 + 73 5PZ 1.39092 0.00000 1.33951 2.90037 0.00000 + 74 6 H 1S -0.14770 0.00000 -0.18795 0.06713 0.00000 + 75 2S 0.88735 0.00000 5.61653 4.64014 0.00000 + 76 3S -0.31079 0.00000 -0.77786 -1.03547 0.00000 + 77 4PX 0.00000 -0.02533 0.00000 0.00000 0.00830 + 78 4PY 0.02833 0.00000 0.00373 -0.01190 0.00000 + 79 4PZ 0.00668 0.00000 0.00615 -0.03923 0.00000 + 80 5PX 0.00000 1.30237 0.00000 0.00000 0.99671 + 81 5PY -1.06939 0.00000 -0.35364 0.35873 0.00000 + 82 5PZ 1.39092 0.00000 1.33951 2.90037 0.00000 + 46 47 48 49 50 + (B1U)--V (AU)--V (B3U)--V (B3G)--V (AG)--V + Eigenvalues -- 0.80165 0.84713 0.88222 0.88518 0.99300 + 1 1 C 1S 0.12485 0.00000 0.00000 0.00000 0.03701 + 2 2S 0.03228 0.00000 0.00000 0.00000 -0.06330 + 3 3S -13.48750 0.00000 0.00000 0.00000 1.40909 + 4 4S -7.57693 0.00000 0.00000 0.00000 0.50684 + 5 5PX 0.00000 0.00000 -0.71391 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.40186 0.00000 + 7 5PZ 0.19571 0.00000 0.00000 0.00000 -0.56516 + 8 6PX 0.00000 0.00000 1.37805 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -4.89343 0.00000 + 10 6PZ 20.00852 0.00000 0.00000 0.00000 2.23070 + 11 7PX 0.00000 0.00000 -0.12430 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 5.38779 0.00000 + 13 7PZ 3.47315 0.00000 0.00000 0.00000 0.83656 + 14 8D 0 -0.01354 0.00000 0.00000 0.00000 0.04701 + 15 8D+1 0.00000 0.00000 0.08988 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.04083 0.00000 + 17 8D+2 -0.00206 0.00000 0.00000 0.00000 -0.15337 + 18 8D-2 0.00000 -0.03667 0.00000 0.00000 0.00000 + 19 9D 0 -4.28028 0.00000 0.00000 0.00000 0.28638 + 20 9D+1 0.00000 0.00000 0.16970 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 7.35660 0.00000 + 22 9D+2 -0.18605 0.00000 0.00000 0.00000 0.56596 + 23 9D-2 0.00000 3.39085 0.00000 0.00000 0.00000 + 24 2 C 1S -0.12485 0.00000 0.00000 0.00000 0.03701 + 25 2S -0.03228 0.00000 0.00000 0.00000 -0.06330 + 26 3S 13.48750 0.00000 0.00000 0.00000 1.40909 + 27 4S 7.57693 0.00000 0.00000 0.00000 0.50684 + 28 5PX 0.00000 0.00000 -0.71391 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.40186 0.00000 + 30 5PZ 0.19571 0.00000 0.00000 0.00000 0.56516 + 31 6PX 0.00000 0.00000 1.37805 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 4.89343 0.00000 + 33 6PZ 20.00852 0.00000 0.00000 0.00000 -2.23070 + 34 7PX 0.00000 0.00000 -0.12430 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -5.38779 0.00000 + 36 7PZ 3.47315 0.00000 0.00000 0.00000 -0.83656 + 37 8D 0 0.01354 0.00000 0.00000 0.00000 0.04701 + 38 8D+1 0.00000 0.00000 -0.08988 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.04083 0.00000 + 40 8D+2 0.00206 0.00000 0.00000 0.00000 -0.15337 + 41 8D-2 0.00000 0.03667 0.00000 0.00000 0.00000 + 42 9D 0 4.28028 0.00000 0.00000 0.00000 0.28638 + 43 9D+1 0.00000 0.00000 -0.16970 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 7.35660 0.00000 + 45 9D+2 0.18605 0.00000 0.00000 0.00000 0.56596 + 46 9D-2 0.00000 -3.39085 0.00000 0.00000 0.00000 + 47 3 H 1S -0.02050 0.00000 0.00000 0.11763 0.25583 + 48 2S -9.28024 0.00000 0.00000 -7.05434 -0.87684 + 49 3S -1.31496 0.00000 0.00000 -2.97805 -0.09597 + 50 4PX 0.00000 0.02463 -0.04540 0.00000 0.00000 + 51 4PY -0.01295 0.00000 0.00000 0.02531 0.12938 + 52 4PZ 0.00127 0.00000 0.00000 -0.00258 0.08337 + 53 5PX 0.00000 -1.88195 -0.48898 0.00000 0.00000 + 54 5PY 2.57770 0.00000 0.00000 1.40282 0.55057 + 55 5PZ 2.14225 0.00000 0.00000 -0.80448 -0.80496 + 56 4 H 1S -0.02050 0.00000 0.00000 -0.11763 0.25583 + 57 2S -9.28024 0.00000 0.00000 7.05434 -0.87684 + 58 3S -1.31496 0.00000 0.00000 2.97805 -0.09597 + 59 4PX 0.00000 -0.02463 -0.04540 0.00000 0.00000 + 60 4PY 0.01295 0.00000 0.00000 0.02531 -0.12938 + 61 4PZ 0.00127 0.00000 0.00000 0.00258 0.08337 + 62 5PX 0.00000 1.88195 -0.48898 0.00000 0.00000 + 63 5PY -2.57770 0.00000 0.00000 1.40282 -0.55057 + 64 5PZ 2.14225 0.00000 0.00000 0.80448 -0.80496 + 65 5 H 1S 0.02050 0.00000 0.00000 -0.11763 0.25583 + 66 2S 9.28024 0.00000 0.00000 7.05434 -0.87684 + 67 3S 1.31496 0.00000 0.00000 2.97805 -0.09597 + 68 4PX 0.00000 -0.02463 -0.04540 0.00000 0.00000 + 69 4PY 0.01295 0.00000 0.00000 -0.02531 0.12938 + 70 4PZ 0.00127 0.00000 0.00000 -0.00258 -0.08337 + 71 5PX 0.00000 1.88195 -0.48898 0.00000 0.00000 + 72 5PY -2.57770 0.00000 0.00000 -1.40282 0.55057 + 73 5PZ 2.14225 0.00000 0.00000 -0.80448 0.80496 + 74 6 H 1S 0.02050 0.00000 0.00000 0.11763 0.25583 + 75 2S 9.28024 0.00000 0.00000 -7.05434 -0.87684 + 76 3S 1.31496 0.00000 0.00000 -2.97805 -0.09597 + 77 4PX 0.00000 0.02463 -0.04540 0.00000 0.00000 + 78 4PY -0.01295 0.00000 0.00000 -0.02531 -0.12938 + 79 4PZ 0.00127 0.00000 0.00000 0.00258 -0.08337 + 80 5PX 0.00000 -1.88195 -0.48898 0.00000 0.00000 + 81 5PY 2.57770 0.00000 0.00000 -1.40282 -0.55057 + 82 5PZ 2.14225 0.00000 0.00000 0.80448 0.80496 + 51 52 53 54 55 + (B2G)--V (B2U)--V (B1U)--V (B3G)--V (B2U)--V + Eigenvalues -- 1.08798 1.18369 1.23681 1.29022 1.45182 + 1 1 C 1S 0.00000 0.00000 -0.02369 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.05432 0.00000 0.00000 + 3 3S 0.00000 0.00000 -2.00764 0.00000 0.00000 + 4 4S 0.00000 0.00000 1.11704 0.00000 0.00000 + 5 5PX -0.75209 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.66313 0.00000 -0.64464 0.18901 + 7 5PZ 0.00000 0.00000 -0.73977 0.00000 0.00000 + 8 6PX 4.25840 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -5.08398 0.00000 12.56467 -4.50949 + 10 6PZ 0.00000 0.00000 11.32189 0.00000 0.00000 + 11 7PX 0.11354 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -1.47137 0.00000 1.52807 -0.48597 + 13 7PZ 0.00000 0.00000 1.33124 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.39343 0.00000 0.00000 + 15 8D+1 -0.09247 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.23087 0.00000 0.20823 0.47642 + 17 8D+2 0.00000 0.00000 -0.05707 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.02691 0.00000 0.00000 + 20 9D+1 -1.38830 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.31148 0.00000 -7.03276 -2.76698 + 22 9D+2 0.00000 0.00000 0.26560 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.02369 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.05432 0.00000 0.00000 + 26 3S 0.00000 0.00000 2.00764 0.00000 0.00000 + 27 4S 0.00000 0.00000 -1.11704 0.00000 0.00000 + 28 5PX 0.75209 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.66313 0.00000 0.64464 0.18901 + 30 5PZ 0.00000 0.00000 -0.73977 0.00000 0.00000 + 31 6PX -4.25840 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 -5.08398 0.00000 -12.56467 -4.50949 + 33 6PZ 0.00000 0.00000 11.32189 0.00000 0.00000 + 34 7PX -0.11354 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -1.47137 0.00000 -1.52807 -0.48597 + 36 7PZ 0.00000 0.00000 1.33124 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.39343 0.00000 0.00000 + 38 8D+1 -0.09247 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.23087 0.00000 0.20823 -0.47642 + 40 8D+2 0.00000 0.00000 0.05707 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.02691 0.00000 0.00000 + 43 9D+1 -1.38830 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.31148 0.00000 -7.03276 2.76698 + 45 9D+2 0.00000 0.00000 -0.26560 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.01015 -0.03482 0.13659 0.70271 + 48 2S 0.00000 6.62715 -6.26725 -1.54061 5.08471 + 49 3S 0.00000 1.33688 -0.95301 -1.18798 0.24543 + 50 4PX -0.04639 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 -0.19247 0.09171 0.21557 0.01802 + 52 4PZ 0.00000 -0.07509 0.01690 0.10528 -0.00041 + 53 5PX -0.45311 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00000 -1.47659 2.29711 -0.20856 -1.24074 + 55 5PZ 0.00000 -1.75929 0.11412 2.14854 0.16640 + 56 4 H 1S 0.00000 0.01015 -0.03482 -0.13659 -0.70271 + 57 2S 0.00000 -6.62715 -6.26725 1.54061 -5.08471 + 58 3S 0.00000 -1.33688 -0.95301 1.18798 -0.24543 + 59 4PX -0.04639 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 -0.19247 -0.09171 0.21557 0.01802 + 61 4PZ 0.00000 0.07509 0.01690 -0.10528 0.00041 + 62 5PX -0.45311 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00000 -1.47659 -2.29711 -0.20856 -1.24074 + 64 5PZ 0.00000 1.75929 0.11412 -2.14854 -0.16640 + 65 5 H 1S 0.00000 -0.01015 0.03482 -0.13659 0.70271 + 66 2S 0.00000 6.62715 6.26725 1.54061 5.08471 + 67 3S 0.00000 1.33688 0.95301 1.18798 0.24543 + 68 4PX 0.04639 0.00000 0.00000 0.00000 0.00000 + 69 4PY 0.00000 -0.19247 -0.09171 -0.21557 0.01802 + 70 4PZ 0.00000 0.07509 0.01690 0.10528 0.00041 + 71 5PX 0.45311 0.00000 0.00000 0.00000 0.00000 + 72 5PY 0.00000 -1.47659 -2.29711 0.20856 -1.24074 + 73 5PZ 0.00000 1.75929 0.11412 2.14854 -0.16640 + 74 6 H 1S 0.00000 0.01015 0.03482 0.13659 -0.70271 + 75 2S 0.00000 -6.62715 6.26725 -1.54061 -5.08471 + 76 3S 0.00000 -1.33688 0.95301 -1.18798 -0.24543 + 77 4PX 0.04639 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 -0.19247 0.09171 -0.21557 0.01802 + 79 4PZ 0.00000 -0.07509 0.01690 -0.10528 -0.00041 + 80 5PX 0.45311 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00000 -1.47659 2.29711 0.20856 -1.24074 + 82 5PZ 0.00000 -1.75929 0.11412 -2.14854 0.16640 + 56 57 58 59 60 + (AG)--V (B3U)--V (B1G)--V (B1U)--V (AG)--V + Eigenvalues -- 1.45307 1.51458 1.52042 1.62642 1.69189 + 1 1 C 1S 0.00715 0.00000 0.00000 0.02289 -0.09304 + 2 2S 0.36212 0.00000 0.00000 0.28109 -1.24989 + 3 3S 6.46570 0.00000 0.00000 -18.02663 6.87567 + 4 4S 0.19868 0.00000 0.00000 13.65337 3.05407 + 5 5PX 0.00000 0.14382 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.30952 0.00000 0.00000 -0.06350 -0.10450 + 8 6PX 0.00000 -0.37567 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 2.59945 0.00000 0.00000 18.68268 1.89582 + 11 7PX 0.00000 0.07151 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.12079 0.00000 0.00000 -2.54215 0.38506 + 14 8D 0 0.24022 0.00000 0.00000 -0.03410 -0.28555 + 15 8D+1 0.00000 0.59654 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.21801 0.00000 0.00000 0.53842 0.45774 + 18 8D-2 0.00000 0.00000 -0.56581 0.00000 0.00000 + 19 9D 0 -3.14348 0.00000 0.00000 -5.33325 0.33202 + 20 9D+1 0.00000 -0.54205 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -1.53403 0.00000 0.00000 -4.09568 -0.78402 + 23 9D-2 0.00000 0.00000 0.61195 0.00000 0.00000 + 24 2 C 1S 0.00715 0.00000 0.00000 -0.02289 -0.09304 + 25 2S 0.36212 0.00000 0.00000 -0.28109 -1.24989 + 26 3S 6.46570 0.00000 0.00000 18.02663 6.87567 + 27 4S 0.19868 0.00000 0.00000 -13.65337 3.05407 + 28 5PX 0.00000 0.14382 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.30952 0.00000 0.00000 -0.06350 0.10450 + 31 6PX 0.00000 -0.37567 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -2.59945 0.00000 0.00000 18.68268 -1.89582 + 34 7PX 0.00000 0.07151 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.12079 0.00000 0.00000 -2.54215 -0.38506 + 37 8D 0 0.24022 0.00000 0.00000 0.03410 -0.28555 + 38 8D+1 0.00000 -0.59654 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.21801 0.00000 0.00000 -0.53842 0.45774 + 41 8D-2 0.00000 0.00000 -0.56581 0.00000 0.00000 + 42 9D 0 -3.14348 0.00000 0.00000 5.33325 0.33202 + 43 9D+1 0.00000 0.54205 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 -1.53403 0.00000 0.00000 4.09568 -0.78402 + 46 9D-2 0.00000 0.00000 0.61195 0.00000 0.00000 + 47 3 H 1S -0.73603 0.00000 0.00000 -0.86778 -0.14741 + 48 2S -2.77483 0.00000 0.00000 -8.44360 -4.23719 + 49 3S 0.05587 0.00000 0.00000 0.26995 -0.52850 + 50 4PX 0.00000 0.21305 -0.27186 0.00000 0.00000 + 51 4PY -0.08881 0.00000 0.00000 -0.13097 0.11160 + 52 4PZ -0.00273 0.00000 0.00000 -0.02367 0.07160 + 53 5PX 0.00000 0.03018 -0.24298 0.00000 0.00000 + 54 5PY -0.14058 0.00000 0.00000 0.45436 0.95423 + 55 5PZ 1.41640 0.00000 0.00000 1.82476 0.49502 + 56 4 H 1S -0.73603 0.00000 0.00000 -0.86778 -0.14741 + 57 2S -2.77483 0.00000 0.00000 -8.44360 -4.23719 + 58 3S 0.05587 0.00000 0.00000 0.26995 -0.52850 + 59 4PX 0.00000 0.21305 0.27186 0.00000 0.00000 + 60 4PY 0.08881 0.00000 0.00000 0.13097 -0.11160 + 61 4PZ -0.00273 0.00000 0.00000 -0.02367 0.07160 + 62 5PX 0.00000 0.03018 0.24298 0.00000 0.00000 + 63 5PY 0.14058 0.00000 0.00000 -0.45436 -0.95423 + 64 5PZ 1.41640 0.00000 0.00000 1.82476 0.49502 + 65 5 H 1S -0.73603 0.00000 0.00000 0.86778 -0.14741 + 66 2S -2.77483 0.00000 0.00000 8.44360 -4.23719 + 67 3S 0.05587 0.00000 0.00000 -0.26995 -0.52850 + 68 4PX 0.00000 0.21305 -0.27186 0.00000 0.00000 + 69 4PY -0.08881 0.00000 0.00000 0.13097 0.11160 + 70 4PZ 0.00273 0.00000 0.00000 -0.02367 -0.07160 + 71 5PX 0.00000 0.03018 -0.24298 0.00000 0.00000 + 72 5PY -0.14058 0.00000 0.00000 -0.45436 0.95423 + 73 5PZ -1.41640 0.00000 0.00000 1.82476 -0.49502 + 74 6 H 1S -0.73603 0.00000 0.00000 0.86778 -0.14741 + 75 2S -2.77483 0.00000 0.00000 8.44360 -4.23719 + 76 3S 0.05587 0.00000 0.00000 -0.26995 -0.52850 + 77 4PX 0.00000 0.21305 0.27186 0.00000 0.00000 + 78 4PY 0.08881 0.00000 0.00000 -0.13097 -0.11160 + 79 4PZ 0.00273 0.00000 0.00000 -0.02367 -0.07160 + 80 5PX 0.00000 0.03018 0.24298 0.00000 0.00000 + 81 5PY 0.14058 0.00000 0.00000 0.45436 -0.95423 + 82 5PZ -1.41640 0.00000 0.00000 1.82476 -0.49502 + 61 62 63 64 65 + (B3G)--V (AU)--V (AG)--V (B2G)--V (B2U)--V + Eigenvalues -- 1.76460 1.79063 1.84540 1.87945 1.95806 + 1 1 C 1S 0.00000 0.00000 -0.02503 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.06590 0.00000 0.00000 + 3 3S 0.00000 0.00000 3.44320 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.42597 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.31694 0.00000 + 6 5PY 0.12985 0.00000 0.00000 0.00000 0.16035 + 7 5PZ 0.00000 0.00000 -0.26917 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.25941 0.00000 + 9 6PY -3.70857 0.00000 0.00000 0.00000 -2.75308 + 10 6PZ 0.00000 0.00000 2.11623 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.53073 0.00000 + 12 7PY -5.19272 0.00000 0.00000 0.00000 -0.08083 + 13 7PZ 0.00000 0.00000 0.01634 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.38098 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.43611 0.00000 + 16 8D-1 0.58398 0.00000 0.00000 0.00000 -0.19398 + 17 8D+2 0.00000 0.00000 -0.32877 0.00000 0.00000 + 18 8D-2 0.00000 -0.59862 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.23180 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.28636 0.00000 + 21 9D-1 -6.57159 0.00000 0.00000 0.00000 -0.16548 + 22 9D+2 0.00000 0.00000 0.19198 0.00000 0.00000 + 23 9D-2 0.00000 2.26002 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.02503 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.06590 0.00000 0.00000 + 26 3S 0.00000 0.00000 3.44320 0.00000 0.00000 + 27 4S 0.00000 0.00000 0.42597 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.31694 0.00000 + 29 5PY -0.12985 0.00000 0.00000 0.00000 0.16035 + 30 5PZ 0.00000 0.00000 0.26917 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -0.25941 0.00000 + 32 6PY 3.70857 0.00000 0.00000 0.00000 -2.75308 + 33 6PZ 0.00000 0.00000 -2.11623 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -0.53073 0.00000 + 35 7PY 5.19272 0.00000 0.00000 0.00000 -0.08083 + 36 7PZ 0.00000 0.00000 -0.01634 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.38098 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.43611 0.00000 + 39 8D-1 0.58398 0.00000 0.00000 0.00000 0.19398 + 40 8D+2 0.00000 0.00000 -0.32877 0.00000 0.00000 + 41 8D-2 0.00000 0.59862 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.23180 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 -0.28636 0.00000 + 44 9D-1 -6.57159 0.00000 0.00000 0.00000 0.16548 + 45 9D+2 0.00000 0.00000 0.19198 0.00000 0.00000 + 46 9D-2 0.00000 -2.26002 0.00000 0.00000 0.00000 + 47 3 H 1S 0.92789 0.00000 -0.46346 0.00000 0.34453 + 48 2S 13.13695 0.00000 -1.45706 0.00000 3.43828 + 49 3S 2.89087 0.00000 -0.08313 0.00000 0.03549 + 50 4PX 0.00000 -0.37327 0.00000 0.48482 0.00000 + 51 4PY 0.02177 0.00000 0.15639 0.00000 0.37791 + 52 4PZ 0.13012 0.00000 -0.31987 0.00000 -0.38719 + 53 5PX 0.00000 -0.89142 0.00000 -0.24423 0.00000 + 54 5PY -3.09296 0.00000 0.72976 0.00000 -1.28920 + 55 5PZ -1.06418 0.00000 0.01602 0.00000 -0.55659 + 56 4 H 1S -0.92789 0.00000 -0.46346 0.00000 -0.34453 + 57 2S -13.13695 0.00000 -1.45706 0.00000 -3.43828 + 58 3S -2.89087 0.00000 -0.08313 0.00000 -0.03549 + 59 4PX 0.00000 0.37327 0.00000 0.48482 0.00000 + 60 4PY 0.02177 0.00000 -0.15639 0.00000 0.37791 + 61 4PZ -0.13012 0.00000 -0.31987 0.00000 0.38719 + 62 5PX 0.00000 0.89142 0.00000 -0.24423 0.00000 + 63 5PY -3.09296 0.00000 -0.72976 0.00000 -1.28920 + 64 5PZ 1.06418 0.00000 0.01602 0.00000 0.55659 + 65 5 H 1S -0.92789 0.00000 -0.46346 0.00000 0.34453 + 66 2S -13.13695 0.00000 -1.45706 0.00000 3.43828 + 67 3S -2.89087 0.00000 -0.08313 0.00000 0.03549 + 68 4PX 0.00000 0.37327 0.00000 -0.48482 0.00000 + 69 4PY -0.02177 0.00000 0.15639 0.00000 0.37791 + 70 4PZ 0.13012 0.00000 0.31987 0.00000 0.38719 + 71 5PX 0.00000 0.89142 0.00000 0.24423 0.00000 + 72 5PY 3.09296 0.00000 0.72976 0.00000 -1.28920 + 73 5PZ -1.06418 0.00000 -0.01602 0.00000 0.55659 + 74 6 H 1S 0.92789 0.00000 -0.46346 0.00000 -0.34453 + 75 2S 13.13695 0.00000 -1.45706 0.00000 -3.43828 + 76 3S 2.89087 0.00000 -0.08313 0.00000 -0.03549 + 77 4PX 0.00000 -0.37327 0.00000 -0.48482 0.00000 + 78 4PY -0.02177 0.00000 -0.15639 0.00000 0.37791 + 79 4PZ -0.13012 0.00000 0.31987 0.00000 -0.38719 + 80 5PX 0.00000 -0.89142 0.00000 0.24423 0.00000 + 81 5PY 3.09296 0.00000 -0.72976 0.00000 -1.28920 + 82 5PZ 1.06418 0.00000 -0.01602 0.00000 -0.55659 + 66 67 68 69 70 + (AG)--V (B1U)--V (B3U)--V (B3G)--V (B1U)--V + Eigenvalues -- 2.01065 2.06126 2.09555 2.12286 2.13353 + 1 1 C 1S -0.13832 -0.12568 0.00000 0.00000 -0.08760 + 2 2S -1.59742 -1.17179 0.00000 0.00000 -1.56682 + 3 3S 7.43999 22.25117 0.00000 0.00000 11.13760 + 4 4S 1.68960 4.54585 0.00000 0.00000 8.94188 + 5 5PX 0.00000 0.00000 -0.31394 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.44098 0.00000 + 7 5PZ 0.10211 0.02134 0.00000 0.00000 0.31400 + 8 6PX 0.00000 0.00000 0.32519 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 10.47013 0.00000 + 10 6PZ 1.73531 -20.96421 0.00000 0.00000 -0.38452 + 11 7PX 0.00000 0.00000 0.13336 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.20749 0.00000 + 13 7PZ 0.50005 -1.73169 0.00000 0.00000 -1.83484 + 14 8D 0 0.13869 0.10742 0.00000 0.00000 -0.25321 + 15 8D+1 0.00000 0.00000 -0.42893 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.30552 0.00000 + 17 8D+2 -0.61116 0.47070 0.00000 0.00000 0.09072 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.32363 4.45533 0.00000 0.00000 1.21795 + 20 9D+1 0.00000 0.00000 0.21921 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -4.29661 0.00000 + 22 9D+2 -0.02619 1.10002 0.00000 0.00000 0.06195 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S -0.13832 0.12568 0.00000 0.00000 0.08760 + 25 2S -1.59742 1.17179 0.00000 0.00000 1.56682 + 26 3S 7.43999 -22.25117 0.00000 0.00000 -11.13760 + 27 4S 1.68960 -4.54585 0.00000 0.00000 -8.94188 + 28 5PX 0.00000 0.00000 -0.31394 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.44098 0.00000 + 30 5PZ -0.10211 0.02134 0.00000 0.00000 0.31400 + 31 6PX 0.00000 0.00000 0.32519 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 -10.47013 0.00000 + 33 6PZ -1.73531 -20.96421 0.00000 0.00000 -0.38452 + 34 7PX 0.00000 0.00000 0.13336 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.20749 0.00000 + 36 7PZ -0.50005 -1.73169 0.00000 0.00000 -1.83484 + 37 8D 0 0.13869 -0.10742 0.00000 0.00000 0.25321 + 38 8D+1 0.00000 0.00000 0.42893 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.30552 0.00000 + 40 8D+2 -0.61116 -0.47070 0.00000 0.00000 -0.09072 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.32363 -4.45533 0.00000 0.00000 -1.21795 + 43 9D+1 0.00000 0.00000 -0.21921 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -4.29661 0.00000 + 45 9D+2 -0.02619 -1.10002 0.00000 0.00000 -0.06195 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.53808 0.52981 0.00000 -0.43648 -0.18078 + 48 2S -3.39780 6.53576 0.00000 -3.35162 -3.60104 + 49 3S -0.33221 0.47902 0.00000 0.05104 0.13709 + 50 4PX 0.00000 0.00000 0.58125 0.00000 0.00000 + 51 4PY -0.08357 0.10247 0.00000 -0.40782 0.24752 + 52 4PZ 0.19335 0.32745 0.00000 0.37587 -0.40220 + 53 5PX 0.00000 0.00000 -0.38094 0.00000 0.00000 + 54 5PY 1.34837 -1.41204 0.00000 1.07075 1.21558 + 55 5PZ 0.40967 -1.41018 0.00000 1.66005 0.58290 + 56 4 H 1S -0.53808 0.52981 0.00000 0.43648 -0.18078 + 57 2S -3.39780 6.53576 0.00000 3.35162 -3.60104 + 58 3S -0.33221 0.47902 0.00000 -0.05104 0.13709 + 59 4PX 0.00000 0.00000 0.58125 0.00000 0.00000 + 60 4PY 0.08357 -0.10247 0.00000 -0.40782 -0.24752 + 61 4PZ 0.19335 0.32745 0.00000 -0.37587 -0.40220 + 62 5PX 0.00000 0.00000 -0.38094 0.00000 0.00000 + 63 5PY -1.34837 1.41204 0.00000 1.07075 -1.21558 + 64 5PZ 0.40967 -1.41018 0.00000 -1.66005 0.58290 + 65 5 H 1S -0.53808 -0.52981 0.00000 0.43648 0.18078 + 66 2S -3.39780 -6.53576 0.00000 3.35162 3.60104 + 67 3S -0.33221 -0.47902 0.00000 -0.05104 -0.13709 + 68 4PX 0.00000 0.00000 0.58125 0.00000 0.00000 + 69 4PY -0.08357 -0.10247 0.00000 0.40782 -0.24752 + 70 4PZ -0.19335 0.32745 0.00000 0.37587 -0.40220 + 71 5PX 0.00000 0.00000 -0.38094 0.00000 0.00000 + 72 5PY 1.34837 1.41204 0.00000 -1.07075 -1.21558 + 73 5PZ -0.40967 -1.41018 0.00000 1.66005 0.58290 + 74 6 H 1S -0.53808 -0.52981 0.00000 -0.43648 0.18078 + 75 2S -3.39780 -6.53576 0.00000 -3.35162 3.60104 + 76 3S -0.33221 -0.47902 0.00000 0.05104 -0.13709 + 77 4PX 0.00000 0.00000 0.58125 0.00000 0.00000 + 78 4PY 0.08357 0.10247 0.00000 0.40782 0.24752 + 79 4PZ -0.19335 0.32745 0.00000 -0.37587 -0.40220 + 80 5PX 0.00000 0.00000 -0.38094 0.00000 0.00000 + 81 5PY -1.34837 -1.41204 0.00000 -1.07075 1.21558 + 82 5PZ -0.40967 -1.41018 0.00000 -1.66005 0.58290 + 71 72 73 74 75 + (B1G)--V (B2U)--V (B2G)--V (AU)--V (B1U)--V + Eigenvalues -- 2.13670 2.16148 2.39558 2.43824 2.46450 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.17310 + 2 2S 0.00000 0.00000 0.00000 0.00000 -1.67699 + 3 3S 0.00000 0.00000 0.00000 0.00000 17.79196 + 4 4S 0.00000 0.00000 0.00000 0.00000 6.30510 + 5 5PX 0.00000 0.00000 -0.15124 0.00000 0.00000 + 6 5PY 0.00000 0.21025 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.86416 + 8 6PX 0.00000 0.00000 0.49158 0.00000 0.00000 + 9 6PY 0.00000 -4.24900 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -11.05526 + 11 7PX 0.00000 0.00000 -0.12007 0.00000 0.00000 + 12 7PY 0.00000 -0.52812 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.71679 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.79975 + 15 8D+1 0.00000 0.00000 1.15876 0.00000 0.00000 + 16 8D-1 0.00000 -0.42880 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.16274 + 18 8D-2 0.70320 0.00000 0.00000 0.87330 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 1.29986 + 20 9D+1 0.00000 0.00000 -1.02656 0.00000 0.00000 + 21 9D-1 0.00000 -1.39947 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.33824 + 23 9D-2 -0.50479 0.00000 0.00000 -0.37943 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.17310 + 25 2S 0.00000 0.00000 0.00000 0.00000 1.67699 + 26 3S 0.00000 0.00000 0.00000 0.00000 -17.79196 + 27 4S 0.00000 0.00000 0.00000 0.00000 -6.30510 + 28 5PX 0.00000 0.00000 0.15124 0.00000 0.00000 + 29 5PY 0.00000 0.21025 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.86416 + 31 6PX 0.00000 0.00000 -0.49158 0.00000 0.00000 + 32 6PY 0.00000 -4.24900 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 -11.05526 + 34 7PX 0.00000 0.00000 0.12007 0.00000 0.00000 + 35 7PY 0.00000 -0.52812 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -1.71679 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.79975 + 38 8D+1 0.00000 0.00000 1.15876 0.00000 0.00000 + 39 8D-1 0.00000 0.42880 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.16274 + 41 8D-2 0.70320 0.00000 0.00000 -0.87330 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 -1.29986 + 43 9D+1 0.00000 0.00000 -1.02656 0.00000 0.00000 + 44 9D-1 0.00000 1.39947 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.33824 + 46 9D-2 -0.50479 0.00000 0.00000 0.37943 0.00000 + 47 3 H 1S 0.00000 0.81087 0.00000 0.00000 -0.17602 + 48 2S 0.00000 4.76265 0.00000 0.00000 0.91540 + 49 3S 0.00000 0.45135 0.00000 0.00000 0.28368 + 50 4PX -0.56885 0.00000 -0.41141 -0.57767 0.00000 + 51 4PY 0.00000 0.07269 0.00000 0.00000 -0.35044 + 52 4PZ 0.00000 0.39541 0.00000 0.00000 -0.02018 + 53 5PX 0.54263 0.00000 0.48375 0.36641 0.00000 + 54 5PY 0.00000 -1.33149 0.00000 0.00000 -0.37732 + 55 5PZ 0.00000 -0.63565 0.00000 0.00000 0.41370 + 56 4 H 1S 0.00000 -0.81087 0.00000 0.00000 -0.17602 + 57 2S 0.00000 -4.76265 0.00000 0.00000 0.91540 + 58 3S 0.00000 -0.45135 0.00000 0.00000 0.28368 + 59 4PX 0.56885 0.00000 -0.41141 0.57767 0.00000 + 60 4PY 0.00000 0.07269 0.00000 0.00000 0.35044 + 61 4PZ 0.00000 -0.39541 0.00000 0.00000 -0.02018 + 62 5PX -0.54263 0.00000 0.48375 -0.36641 0.00000 + 63 5PY 0.00000 -1.33149 0.00000 0.00000 0.37732 + 64 5PZ 0.00000 0.63565 0.00000 0.00000 0.41370 + 65 5 H 1S 0.00000 0.81087 0.00000 0.00000 0.17602 + 66 2S 0.00000 4.76265 0.00000 0.00000 -0.91540 + 67 3S 0.00000 0.45135 0.00000 0.00000 -0.28368 + 68 4PX -0.56885 0.00000 0.41141 0.57767 0.00000 + 69 4PY 0.00000 0.07269 0.00000 0.00000 0.35044 + 70 4PZ 0.00000 -0.39541 0.00000 0.00000 -0.02018 + 71 5PX 0.54263 0.00000 -0.48375 -0.36641 0.00000 + 72 5PY 0.00000 -1.33149 0.00000 0.00000 0.37732 + 73 5PZ 0.00000 0.63565 0.00000 0.00000 0.41370 + 74 6 H 1S 0.00000 -0.81087 0.00000 0.00000 0.17602 + 75 2S 0.00000 -4.76265 0.00000 0.00000 -0.91540 + 76 3S 0.00000 -0.45135 0.00000 0.00000 -0.28368 + 77 4PX 0.56885 0.00000 0.41141 -0.57767 0.00000 + 78 4PY 0.00000 0.07269 0.00000 0.00000 -0.35044 + 79 4PZ 0.00000 0.39541 0.00000 0.00000 -0.02018 + 80 5PX -0.54263 0.00000 -0.48375 0.36641 0.00000 + 81 5PY 0.00000 -1.33149 0.00000 0.00000 -0.37732 + 82 5PZ 0.00000 -0.63565 0.00000 0.00000 0.41370 + 76 77 78 79 80 + (AG)--V (B3G)--V (AG)--V (B1U)--V (B2U)--V + Eigenvalues -- 2.64897 2.67328 2.79744 2.80954 2.89780 + 1 1 C 1S -0.08837 0.00000 0.03904 -0.06631 0.00000 + 2 2S -0.42461 0.00000 1.26751 0.55613 0.00000 + 3 3S 1.15255 0.00000 -0.88147 11.63909 0.00000 + 4 4S 0.34054 0.00000 -0.18035 0.24733 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.72925 0.00000 0.00000 -1.02980 + 7 5PZ 0.68153 0.00000 0.30173 -0.52943 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 5.58055 0.00000 0.00000 -1.51681 + 10 6PZ -0.14956 0.00000 0.45176 -9.45308 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.36562 0.00000 0.00000 -0.33280 + 13 7PZ -0.00380 0.00000 0.22755 -0.63998 0.00000 + 14 8D 0 0.64835 0.00000 -0.51687 1.31470 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.08544 0.00000 0.00000 -0.91610 + 17 8D+2 -0.10005 0.00000 -0.61790 -0.08789 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.68953 0.00000 0.16115 1.70131 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -5.37356 0.00000 0.00000 0.27165 + 22 9D+2 0.23557 0.00000 0.19812 1.00760 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S -0.08837 0.00000 0.03904 0.06631 0.00000 + 25 2S -0.42461 0.00000 1.26751 -0.55613 0.00000 + 26 3S 1.15255 0.00000 -0.88147 -11.63909 0.00000 + 27 4S 0.34054 0.00000 -0.18035 -0.24733 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 -0.72925 0.00000 0.00000 -1.02980 + 30 5PZ -0.68153 0.00000 -0.30173 -0.52943 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 -5.58055 0.00000 0.00000 -1.51681 + 33 6PZ 0.14956 0.00000 -0.45176 -9.45308 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.36562 0.00000 0.00000 -0.33280 + 36 7PZ 0.00380 0.00000 -0.22755 -0.63998 0.00000 + 37 8D 0 0.64835 0.00000 -0.51687 -1.31470 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.08544 0.00000 0.00000 0.91610 + 40 8D+2 -0.10005 0.00000 -0.61790 0.08789 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.68953 0.00000 0.16115 -1.70131 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -5.37356 0.00000 0.00000 -0.27165 + 45 9D+2 0.23557 0.00000 0.19812 -1.00760 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.20927 -0.12158 -0.61851 -0.00902 0.87702 + 48 2S -0.54622 2.90258 0.44187 2.46500 1.63868 + 49 3S -0.04345 0.08903 0.04121 0.35282 0.26078 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.63464 0.39257 0.46985 0.62238 -0.72328 + 52 4PZ -0.19692 0.75885 0.65375 -0.13934 -0.45197 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.26479 -1.00670 -0.10657 -0.46712 -0.25830 + 55 5PZ -0.04229 0.49589 -0.47114 -0.10962 -0.48327 + 56 4 H 1S -0.20927 0.12158 -0.61851 -0.00902 -0.87702 + 57 2S -0.54622 -2.90258 0.44187 2.46500 -1.63868 + 58 3S -0.04345 -0.08903 0.04121 0.35282 -0.26078 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY -0.63464 0.39257 -0.46985 -0.62238 -0.72328 + 61 4PZ -0.19692 -0.75885 0.65375 -0.13934 0.45197 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY -0.26479 -1.00670 0.10657 0.46712 -0.25830 + 64 5PZ -0.04229 -0.49589 -0.47114 -0.10962 0.48327 + 65 5 H 1S -0.20927 0.12158 -0.61851 0.00902 0.87702 + 66 2S -0.54622 -2.90258 0.44187 -2.46500 1.63868 + 67 3S -0.04345 -0.08903 0.04121 -0.35282 0.26078 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PY 0.63464 -0.39257 0.46985 -0.62238 -0.72328 + 70 4PZ 0.19692 0.75885 -0.65375 -0.13934 0.45197 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 5PY 0.26479 1.00670 -0.10657 0.46712 -0.25830 + 73 5PZ 0.04229 0.49589 0.47114 -0.10962 0.48327 + 74 6 H 1S -0.20927 -0.12158 -0.61851 0.00902 -0.87702 + 75 2S -0.54622 2.90258 0.44187 -2.46500 -1.63868 + 76 3S -0.04345 0.08903 0.04121 -0.35282 -0.26078 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY -0.63464 -0.39257 -0.46985 0.62238 -0.72328 + 79 4PZ 0.19692 -0.75885 -0.65375 -0.13934 -0.45197 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 5PY -0.26479 1.00670 0.10657 -0.46712 -0.25830 + 82 5PZ 0.04229 -0.49589 0.47114 -0.10962 -0.48327 + 81 82 + (B1U)--V (B3G)--V + Eigenvalues -- 3.41145 3.49448 + 1 1 C 1S -0.22865 0.00000 + 2 2S -1.10798 0.00000 + 3 3S 22.21196 0.00000 + 4 4S 3.89867 0.00000 + 5 5PX 0.00000 0.00000 + 6 5PY 0.00000 -0.46940 + 7 5PZ 0.58820 0.00000 + 8 6PX 0.00000 0.00000 + 9 6PY 0.00000 -1.93205 + 10 6PZ -13.01733 0.00000 + 11 7PX 0.00000 0.00000 + 12 7PY 0.00000 -1.30116 + 13 7PZ -0.81760 0.00000 + 14 8D 0 -0.22876 0.00000 + 15 8D+1 0.00000 0.00000 + 16 8D-1 0.00000 -1.96655 + 17 8D+2 -1.22847 0.00000 + 18 8D-2 0.00000 0.00000 + 19 9D 0 3.14251 0.00000 + 20 9D+1 0.00000 0.00000 + 21 9D-1 0.00000 -0.81806 + 22 9D+2 0.66367 0.00000 + 23 9D-2 0.00000 0.00000 + 24 2 C 1S 0.22865 0.00000 + 25 2S 1.10798 0.00000 + 26 3S -22.21196 0.00000 + 27 4S -3.89867 0.00000 + 28 5PX 0.00000 0.00000 + 29 5PY 0.00000 0.46940 + 30 5PZ 0.58820 0.00000 + 31 6PX 0.00000 0.00000 + 32 6PY 0.00000 1.93205 + 33 6PZ -13.01733 0.00000 + 34 7PX 0.00000 0.00000 + 35 7PY 0.00000 1.30116 + 36 7PZ -0.81760 0.00000 + 37 8D 0 0.22876 0.00000 + 38 8D+1 0.00000 0.00000 + 39 8D-1 0.00000 -1.96655 + 40 8D+2 1.22847 0.00000 + 41 8D-2 0.00000 0.00000 + 42 9D 0 -3.14251 0.00000 + 43 9D+1 0.00000 0.00000 + 44 9D-1 0.00000 -0.81806 + 45 9D+2 -0.66367 0.00000 + 46 9D-2 0.00000 0.00000 + 47 3 H 1S -1.06976 1.30863 + 48 2S 1.82079 2.75079 + 49 3S 0.00577 0.77228 + 50 4PX 0.00000 0.00000 + 51 4PY 0.55704 -0.78798 + 52 4PZ 0.75554 -0.04206 + 53 5PX 0.00000 0.00000 + 54 5PY -0.12847 -0.48122 + 55 5PZ -0.56661 -0.46325 + 56 4 H 1S -1.06976 -1.30863 + 57 2S 1.82079 -2.75079 + 58 3S 0.00577 -0.77228 + 59 4PX 0.00000 0.00000 + 60 4PY -0.55704 -0.78798 + 61 4PZ 0.75554 0.04206 + 62 5PX 0.00000 0.00000 + 63 5PY 0.12847 -0.48122 + 64 5PZ -0.56661 0.46325 + 65 5 H 1S 1.06976 -1.30863 + 66 2S -1.82079 -2.75079 + 67 3S -0.00577 -0.77228 + 68 4PX 0.00000 0.00000 + 69 4PY -0.55704 0.78798 + 70 4PZ 0.75554 -0.04206 + 71 5PX 0.00000 0.00000 + 72 5PY 0.12847 0.48122 + 73 5PZ -0.56661 -0.46325 + 74 6 H 1S 1.06976 1.30863 + 75 2S -1.82079 2.75079 + 76 3S -0.00577 0.77228 + 77 4PX 0.00000 0.00000 + 78 4PY 0.55704 0.78798 + 79 4PZ 0.75554 0.04206 + 80 5PX 0.00000 0.00000 + 81 5PY -0.12847 0.48122 + 82 5PZ -0.56661 0.46325 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03221 + 2 2S -0.05239 0.14544 + 3 3S -0.09353 0.11673 0.13177 + 4 4S 0.02296 -0.07784 -0.09820 0.09920 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.14659 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00300 -0.00653 -0.01094 -0.05569 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10005 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.02898 -0.04699 -0.05923 0.03735 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.01179 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00681 0.01740 0.02230 -0.02328 0.00000 + 14 8D 0 -0.00167 0.00420 0.00199 0.00291 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01196 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00029 -0.00162 -0.00125 0.00318 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01259 0.01856 0.01707 -0.02065 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00442 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00651 0.01479 0.01496 -0.01633 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00964 -0.01887 0.02681 -0.02617 0.00000 + 25 2S -0.01887 0.03360 -0.03080 0.07081 0.00000 + 26 3S 0.02681 -0.03080 -0.06854 0.09822 0.00000 + 27 4S -0.02617 0.07081 0.09822 -0.09840 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.14659 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.04050 0.08359 0.11366 -0.04680 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.10005 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01579 -0.01067 -0.01889 0.03942 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.01179 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00554 0.01746 0.02382 -0.02306 0.00000 + 37 8D 0 -0.00427 0.00853 0.00780 -0.00285 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01196 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00122 0.00287 0.00469 -0.00279 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00645 -0.01118 -0.02293 0.01893 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00442 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00446 -0.00907 -0.01681 0.01541 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.03920 0.07777 0.05980 -0.06774 0.00000 + 48 2S -0.01417 0.04468 0.03958 -0.05123 0.00000 + 49 3S 0.00134 -0.00175 -0.00345 0.00345 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00535 + 51 4PY 0.00455 -0.00833 -0.00646 0.00630 0.00000 + 52 4PZ 0.00295 -0.00554 -0.00458 0.00280 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00256 + 54 5PY -0.00121 -0.00257 -0.00196 0.00226 0.00000 + 55 5PZ 0.00344 -0.00879 -0.00733 0.01071 0.00000 + 56 4 H 1S -0.03920 0.07777 0.05980 -0.06774 0.00000 + 57 2S -0.01417 0.04468 0.03958 -0.05123 0.00000 + 58 3S 0.00134 -0.00175 -0.00345 0.00345 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00535 + 60 4PY -0.00455 0.00833 0.00646 -0.00630 0.00000 + 61 4PZ 0.00295 -0.00554 -0.00458 0.00280 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00256 + 63 5PY 0.00121 0.00257 0.00196 -0.00226 0.00000 + 64 5PZ 0.00344 -0.00879 -0.00733 0.01071 0.00000 + 65 5 H 1S 0.00757 -0.01811 -0.06803 0.05978 0.00000 + 66 2S 0.01668 -0.02890 -0.05814 0.04661 0.00000 + 67 3S -0.00105 0.00357 0.00363 -0.00363 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00535 + 69 4PY -0.00018 0.00060 0.00547 -0.00558 0.00000 + 70 4PZ -0.00078 0.00149 -0.00084 0.00259 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00256 + 72 5PY -0.00131 0.00065 0.00221 -0.00201 0.00000 + 73 5PZ 0.00325 -0.00649 -0.01297 0.00959 0.00000 + 74 6 H 1S 0.00757 -0.01811 -0.06803 0.05978 0.00000 + 75 2S 0.01668 -0.02890 -0.05814 0.04661 0.00000 + 76 3S -0.00105 0.00357 0.00363 -0.00363 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00535 + 78 4PY 0.00018 -0.00060 -0.00547 0.00558 0.00000 + 79 4PZ -0.00078 0.00149 -0.00084 0.00259 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00256 + 81 5PY 0.00131 -0.00065 -0.00221 0.00201 0.00000 + 82 5PZ 0.00325 -0.00649 -0.01297 0.00959 0.00000 + 6 7 8 9 10 + 6 5PY 0.18858 + 7 5PZ 0.00000 0.20638 + 8 6PX 0.00000 0.00000 0.06828 + 9 6PY 0.04145 0.00000 0.00000 0.00987 + 10 6PZ 0.00000 0.03351 0.00000 0.00000 0.03150 + 11 7PX 0.00000 0.00000 0.00805 0.00000 0.00000 + 12 7PY -0.02841 0.00000 0.00000 -0.00776 0.00000 + 13 7PZ 0.00000 0.01500 0.00000 0.00000 -0.00817 + 14 8D 0 0.00000 -0.01177 0.00000 0.00000 -0.00215 + 15 8D+1 0.00000 0.00000 -0.00816 0.00000 0.00000 + 16 8D-1 0.01396 0.00000 0.00000 0.00389 0.00000 + 17 8D+2 0.00000 -0.00733 0.00000 0.00000 -0.00051 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.02685 0.00000 0.00000 -0.00334 + 20 9D+1 0.00000 0.00000 -0.00302 0.00000 0.00000 + 21 9D-1 -0.03926 0.00000 0.00000 -0.00972 0.00000 + 22 9D+2 0.00000 0.01570 0.00000 0.00000 -0.00427 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.04050 0.00000 0.00000 -0.01579 + 25 2S 0.00000 -0.08359 0.00000 0.00000 0.01067 + 26 3S 0.00000 -0.11366 0.00000 0.00000 0.01889 + 27 4S 0.00000 0.04680 0.00000 0.00000 -0.03942 + 28 5PX 0.00000 0.00000 0.10005 0.00000 0.00000 + 29 5PY 0.01041 0.00000 0.00000 -0.00966 0.00000 + 30 5PZ 0.00000 -0.15308 0.00000 0.00000 -0.07363 + 31 6PX 0.00000 0.00000 0.06828 0.00000 0.00000 + 32 6PY -0.00966 0.00000 0.00000 -0.00479 0.00000 + 33 6PZ 0.00000 -0.07363 0.00000 0.00000 -0.00102 + 34 7PX 0.00000 0.00000 0.00805 0.00000 0.00000 + 35 7PY 0.02222 0.00000 0.00000 0.00677 0.00000 + 36 7PZ 0.00000 0.00905 0.00000 0.00000 -0.00986 + 37 8D 0 0.00000 -0.00877 0.00000 0.00000 -0.00442 + 38 8D+1 0.00000 0.00000 0.00816 0.00000 0.00000 + 39 8D-1 0.01215 0.00000 0.00000 0.00360 0.00000 + 40 8D+2 0.00000 -0.00424 0.00000 0.00000 -0.00283 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00621 0.00000 0.00000 0.01227 + 43 9D+1 0.00000 0.00000 0.00302 0.00000 0.00000 + 44 9D-1 -0.01505 0.00000 0.00000 -0.00586 0.00000 + 45 9D+2 0.00000 -0.00079 0.00000 0.00000 0.00814 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.14536 0.08996 0.00000 0.03301 -0.01068 + 48 2S 0.14553 0.07152 0.00000 0.03591 -0.00653 + 49 3S 0.02283 -0.00099 0.00000 0.00607 0.00157 + 50 4PX 0.00000 0.00000 0.00365 0.00000 0.00000 + 51 4PY -0.00491 -0.00649 0.00000 -0.00101 0.00160 + 52 4PZ -0.00606 0.00103 0.00000 -0.00135 0.00196 + 53 5PX 0.00000 0.00000 0.00175 0.00000 0.00000 + 54 5PY -0.02560 -0.00270 0.00000 -0.00636 0.00043 + 55 5PZ -0.00527 -0.01772 0.00000 -0.00157 0.00052 + 56 4 H 1S -0.14536 0.08996 0.00000 -0.03301 -0.01068 + 57 2S -0.14553 0.07152 0.00000 -0.03591 -0.00653 + 58 3S -0.02283 -0.00099 0.00000 -0.00607 0.00157 + 59 4PX 0.00000 0.00000 0.00365 0.00000 0.00000 + 60 4PY -0.00491 0.00649 0.00000 -0.00101 -0.00160 + 61 4PZ 0.00606 0.00103 0.00000 0.00135 0.00196 + 62 5PX 0.00000 0.00000 0.00175 0.00000 0.00000 + 63 5PY -0.02560 0.00270 0.00000 -0.00636 -0.00043 + 64 5PZ 0.00527 -0.01772 0.00000 0.00157 0.00052 + 65 5 H 1S -0.00875 0.02364 0.00000 -0.01119 0.03925 + 66 2S -0.05368 0.02070 0.00000 -0.02124 0.03164 + 67 3S -0.01529 0.00269 0.00000 -0.00487 -0.00120 + 68 4PX 0.00000 0.00000 0.00365 0.00000 0.00000 + 69 4PY -0.00136 -0.00030 0.00000 0.00001 -0.00306 + 70 4PZ 0.00004 -0.00383 0.00000 -0.00037 0.00016 + 71 5PX 0.00000 0.00000 0.00175 0.00000 0.00000 + 72 5PY 0.01021 -0.00050 0.00000 0.00391 -0.00121 + 73 5PZ -0.00616 0.00716 0.00000 -0.00171 0.00742 + 74 6 H 1S 0.00875 0.02364 0.00000 0.01119 0.03925 + 75 2S 0.05368 0.02070 0.00000 0.02124 0.03164 + 76 3S 0.01529 0.00269 0.00000 0.00487 -0.00120 + 77 4PX 0.00000 0.00000 0.00365 0.00000 0.00000 + 78 4PY -0.00136 0.00030 0.00000 0.00001 0.00306 + 79 4PZ -0.00004 -0.00383 0.00000 0.00037 0.00016 + 80 5PX 0.00000 0.00000 0.00175 0.00000 0.00000 + 81 5PY 0.01021 0.00050 0.00000 0.00391 0.00121 + 82 5PZ 0.00616 0.00716 0.00000 0.00171 0.00742 + 11 12 13 14 15 + 11 7PX 0.00095 + 12 7PY 0.00000 0.00729 + 13 7PZ 0.00000 0.00000 0.00549 + 14 8D 0 0.00000 0.00000 -0.00081 0.00086 + 15 8D+1 -0.00096 0.00000 0.00000 0.00000 0.00098 + 16 8D-1 0.00000 -0.00374 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00080 0.00038 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00499 -0.00115 0.00000 + 20 9D+1 -0.00036 0.00000 0.00000 0.00000 0.00036 + 21 9D-1 0.00000 0.00809 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00389 -0.00066 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00554 -0.00427 0.00000 + 25 2S 0.00000 0.00000 -0.01746 0.00853 0.00000 + 26 3S 0.00000 0.00000 -0.02382 0.00780 0.00000 + 27 4S 0.00000 0.00000 0.02306 -0.00285 0.00000 + 28 5PX 0.01179 0.00000 0.00000 0.00000 -0.01196 + 29 5PY 0.00000 0.02222 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00905 0.00877 0.00000 + 31 6PX 0.00805 0.00000 0.00000 0.00000 -0.00816 + 32 6PY 0.00000 0.00677 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00986 0.00442 0.00000 + 34 7PX 0.00095 0.00000 0.00000 0.00000 -0.00096 + 35 7PY 0.00000 -0.00710 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00538 -0.00054 0.00000 + 37 8D 0 0.00000 0.00000 0.00054 0.00069 0.00000 + 38 8D+1 0.00096 0.00000 0.00000 0.00000 -0.00098 + 39 8D-1 0.00000 -0.00368 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00060 0.00020 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00430 0.00002 0.00000 + 43 9D+1 0.00036 0.00000 0.00000 0.00000 -0.00036 + 44 9D-1 0.00000 0.00734 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 -0.00356 0.00027 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.02402 0.01631 -0.00297 0.00000 + 48 2S 0.00000 -0.02974 0.01241 -0.00312 0.00000 + 49 3S 0.00000 -0.00553 -0.00081 0.00011 0.00000 + 50 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044 + 51 4PY 0.00000 0.00060 -0.00149 0.00014 0.00000 + 52 4PZ 0.00000 0.00095 -0.00062 -0.00020 0.00000 + 53 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021 + 54 5PY 0.00000 0.00533 -0.00054 0.00009 0.00000 + 55 5PZ 0.00000 0.00161 -0.00263 0.00080 0.00000 + 56 4 H 1S 0.00000 0.02402 0.01631 -0.00297 0.00000 + 57 2S 0.00000 0.02974 0.01241 -0.00312 0.00000 + 58 3S 0.00000 0.00553 -0.00081 0.00011 0.00000 + 59 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044 + 60 4PY 0.00000 0.00060 0.00149 -0.00014 0.00000 + 61 4PZ 0.00000 -0.00095 -0.00062 -0.00020 0.00000 + 62 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021 + 63 5PY 0.00000 0.00533 0.00054 -0.00009 0.00000 + 64 5PZ 0.00000 -0.00161 -0.00263 0.00080 0.00000 + 65 5 H 1S 0.00000 0.01977 -0.01361 0.00076 0.00000 + 66 2S 0.00000 0.02688 -0.01054 -0.00026 0.00000 + 67 3S 0.00000 0.00530 0.00085 -0.00010 0.00000 + 68 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044 + 69 4PY 0.00000 -0.00041 0.00129 -0.00021 0.00000 + 70 4PZ 0.00000 0.00076 -0.00065 0.00036 0.00000 + 71 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021 + 72 5PY 0.00000 -0.00485 0.00046 -0.00004 0.00000 + 73 5PZ 0.00000 0.00164 -0.00214 -0.00021 0.00000 + 74 6 H 1S 0.00000 -0.01977 -0.01361 0.00076 0.00000 + 75 2S 0.00000 -0.02688 -0.01054 -0.00026 0.00000 + 76 3S 0.00000 -0.00530 0.00085 -0.00010 0.00000 + 77 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044 + 78 4PY 0.00000 -0.00041 -0.00129 0.00021 0.00000 + 79 4PZ 0.00000 -0.00076 -0.00065 0.00036 0.00000 + 80 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021 + 81 5PY 0.00000 -0.00485 -0.00046 0.00004 0.00000 + 82 5PZ 0.00000 -0.00164 -0.00214 -0.00021 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00192 + 17 8D+2 0.00000 0.00029 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00121 0.00000 0.00632 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 21 9D-1 -0.00409 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00077 0.00000 0.00435 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00122 0.00000 0.00645 0.00000 + 25 2S 0.00000 0.00287 0.00000 -0.01118 0.00000 + 26 3S 0.00000 0.00469 0.00000 -0.02293 0.00000 + 27 4S 0.00000 -0.00279 0.00000 0.01893 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00442 + 29 5PY -0.01215 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00424 0.00000 -0.00621 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00302 + 32 6PY -0.00360 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00283 0.00000 -0.01227 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00036 + 35 7PY 0.00368 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -0.00060 0.00000 0.00430 0.00000 + 37 8D 0 0.00000 0.00020 0.00000 0.00002 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00036 + 39 8D-1 0.00190 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00010 0.00000 -0.00002 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00002 0.00000 -0.00169 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00013 + 44 9D-1 -0.00387 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00019 0.00000 -0.00203 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01191 -0.00422 0.00000 0.02250 0.00000 + 48 2S 0.01501 -0.00317 0.00000 0.01600 0.00000 + 49 3S 0.00283 0.00007 0.00000 -0.00052 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 51 4PY -0.00029 0.00034 0.00000 -0.00199 0.00000 + 52 4PZ -0.00047 0.00003 0.00000 -0.00061 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 54 5PY -0.00269 0.00013 0.00000 -0.00070 0.00000 + 55 5PZ -0.00083 0.00075 0.00000 -0.00361 0.00000 + 56 4 H 1S -0.01191 -0.00422 0.00000 0.02250 0.00000 + 57 2S -0.01501 -0.00317 0.00000 0.01600 0.00000 + 58 3S -0.00283 0.00007 0.00000 -0.00052 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 60 4PY -0.00029 -0.00034 0.00000 0.00199 0.00000 + 61 4PZ 0.00047 0.00003 0.00000 -0.00061 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 63 5PY -0.00269 -0.00013 0.00000 0.00070 0.00000 + 64 5PZ 0.00083 0.00075 0.00000 -0.00361 0.00000 + 65 5 H 1S -0.01067 -0.00037 0.00000 -0.00318 0.00000 + 66 2S -0.01418 -0.00021 0.00000 -0.00365 0.00000 + 67 3S -0.00276 -0.00015 0.00000 0.00090 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 69 4PY 0.00023 -0.00002 0.00000 0.00041 0.00000 + 70 4PZ -0.00041 0.00013 0.00000 -0.00047 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 72 5PY 0.00255 0.00000 0.00000 0.00015 0.00000 + 73 5PZ -0.00084 -0.00014 0.00000 -0.00047 0.00000 + 74 6 H 1S 0.01067 -0.00037 0.00000 -0.00318 0.00000 + 75 2S 0.01418 -0.00021 0.00000 -0.00365 0.00000 + 76 3S 0.00276 -0.00015 0.00000 0.00090 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 78 4PY 0.00023 0.00002 0.00000 -0.00041 0.00000 + 79 4PZ 0.00041 0.00013 0.00000 -0.00047 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 81 5PY 0.00255 0.00000 0.00000 -0.00015 0.00000 + 82 5PZ 0.00084 -0.00014 0.00000 -0.00047 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00975 + 22 9D+2 0.00000 0.00315 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00446 0.00000 1.03221 + 25 2S 0.00000 -0.00907 0.00000 -0.05239 0.14544 + 26 3S 0.00000 -0.01681 0.00000 -0.09353 0.11673 + 27 4S 0.00000 0.01541 0.00000 0.02296 -0.07784 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.01505 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00079 0.00000 -0.00300 0.00653 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00586 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 -0.00814 0.00000 -0.02898 0.04699 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00734 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00356 0.00000 0.00681 -0.01740 + 37 8D 0 0.00000 0.00027 0.00000 -0.00167 0.00420 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00387 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00019 0.00000 0.00029 -0.00162 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00203 0.00000 -0.01259 0.01856 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00680 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00196 0.00000 -0.00651 0.01479 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.03180 0.01529 0.00000 0.00757 -0.01811 + 48 2S -0.03595 0.01096 0.00000 0.01668 -0.02890 + 49 3S -0.00627 -0.00047 0.00000 -0.00105 0.00357 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00092 -0.00138 0.00000 -0.00018 0.00060 + 52 4PZ 0.00129 -0.00051 0.00000 0.00078 -0.00149 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00639 -0.00049 0.00000 -0.00131 0.00065 + 55 5PZ 0.00169 -0.00241 0.00000 -0.00325 0.00649 + 56 4 H 1S 0.03180 0.01529 0.00000 0.00757 -0.01811 + 57 2S 0.03595 0.01096 0.00000 0.01668 -0.02890 + 58 3S 0.00627 -0.00047 0.00000 -0.00105 0.00357 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00092 0.00138 0.00000 0.00018 -0.00060 + 61 4PZ -0.00129 -0.00051 0.00000 0.00078 -0.00149 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00639 0.00049 0.00000 0.00131 -0.00065 + 64 5PZ -0.00169 -0.00241 0.00000 -0.00325 0.00649 + 65 5 H 1S 0.01518 -0.00524 0.00000 -0.03920 0.07777 + 66 2S 0.02478 -0.00478 0.00000 -0.01417 0.04468 + 67 3S 0.00535 0.00067 0.00000 0.00134 -0.00175 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PY -0.00016 0.00053 0.00000 0.00455 -0.00833 + 70 4PZ 0.00054 -0.00036 0.00000 -0.00295 0.00554 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 5PY -0.00452 0.00019 0.00000 -0.00121 -0.00257 + 73 5PZ 0.00180 -0.00086 0.00000 -0.00344 0.00879 + 74 6 H 1S -0.01518 -0.00524 0.00000 -0.03920 0.07777 + 75 2S -0.02478 -0.00478 0.00000 -0.01417 0.04468 + 76 3S -0.00535 0.00067 0.00000 0.00134 -0.00175 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY -0.00016 -0.00053 0.00000 -0.00455 0.00833 + 79 4PZ -0.00054 -0.00036 0.00000 -0.00295 0.00554 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 5PY -0.00452 -0.00019 0.00000 0.00121 0.00257 + 82 5PZ -0.00180 -0.00086 0.00000 -0.00344 0.00879 + 26 27 28 29 30 + 26 3S 0.13177 + 27 4S -0.09820 0.09920 + 28 5PX 0.00000 0.00000 0.14659 + 29 5PY 0.00000 0.00000 0.00000 0.18858 + 30 5PZ 0.01094 0.05569 0.00000 0.00000 0.20638 + 31 6PX 0.00000 0.00000 0.10005 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.04145 0.00000 + 33 6PZ 0.05923 -0.03735 0.00000 0.00000 0.03351 + 34 7PX 0.00000 0.00000 0.01179 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.02841 0.00000 + 36 7PZ -0.02230 0.02328 0.00000 0.00000 0.01500 + 37 8D 0 0.00199 0.00291 0.00000 0.00000 0.01177 + 38 8D+1 0.00000 0.00000 0.01196 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01396 0.00000 + 40 8D+2 -0.00125 0.00318 0.00000 0.00000 0.00733 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01707 -0.02065 0.00000 0.00000 -0.02685 + 43 9D+1 0.00000 0.00000 0.00442 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.03926 0.00000 + 45 9D+2 0.01496 -0.01633 0.00000 0.00000 -0.01570 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.06803 0.05978 0.00000 -0.00875 -0.02364 + 48 2S -0.05814 0.04661 0.00000 -0.05368 -0.02070 + 49 3S 0.00363 -0.00363 0.00000 -0.01529 -0.00269 + 50 4PX 0.00000 0.00000 0.00535 0.00000 0.00000 + 51 4PY 0.00547 -0.00558 0.00000 -0.00136 0.00030 + 52 4PZ 0.00084 -0.00259 0.00000 -0.00004 -0.00383 + 53 5PX 0.00000 0.00000 0.00256 0.00000 0.00000 + 54 5PY 0.00221 -0.00201 0.00000 0.01021 0.00050 + 55 5PZ 0.01297 -0.00959 0.00000 0.00616 0.00716 + 56 4 H 1S -0.06803 0.05978 0.00000 0.00875 -0.02364 + 57 2S -0.05814 0.04661 0.00000 0.05368 -0.02070 + 58 3S 0.00363 -0.00363 0.00000 0.01529 -0.00269 + 59 4PX 0.00000 0.00000 0.00535 0.00000 0.00000 + 60 4PY -0.00547 0.00558 0.00000 -0.00136 -0.00030 + 61 4PZ 0.00084 -0.00259 0.00000 0.00004 -0.00383 + 62 5PX 0.00000 0.00000 0.00256 0.00000 0.00000 + 63 5PY -0.00221 0.00201 0.00000 0.01021 -0.00050 + 64 5PZ 0.01297 -0.00959 0.00000 -0.00616 0.00716 + 65 5 H 1S 0.05980 -0.06774 0.00000 0.14536 -0.08996 + 66 2S 0.03958 -0.05123 0.00000 0.14553 -0.07152 + 67 3S -0.00345 0.00345 0.00000 0.02283 0.00099 + 68 4PX 0.00000 0.00000 0.00535 0.00000 0.00000 + 69 4PY -0.00646 0.00630 0.00000 -0.00491 0.00649 + 70 4PZ 0.00458 -0.00280 0.00000 0.00606 0.00103 + 71 5PX 0.00000 0.00000 0.00256 0.00000 0.00000 + 72 5PY -0.00196 0.00226 0.00000 -0.02560 0.00270 + 73 5PZ 0.00733 -0.01071 0.00000 0.00527 -0.01772 + 74 6 H 1S 0.05980 -0.06774 0.00000 -0.14536 -0.08996 + 75 2S 0.03958 -0.05123 0.00000 -0.14553 -0.07152 + 76 3S -0.00345 0.00345 0.00000 -0.02283 0.00099 + 77 4PX 0.00000 0.00000 0.00535 0.00000 0.00000 + 78 4PY 0.00646 -0.00630 0.00000 -0.00491 -0.00649 + 79 4PZ 0.00458 -0.00280 0.00000 -0.00606 0.00103 + 80 5PX 0.00000 0.00000 0.00256 0.00000 0.00000 + 81 5PY 0.00196 -0.00226 0.00000 -0.02560 -0.00270 + 82 5PZ 0.00733 -0.01071 0.00000 -0.00527 -0.01772 + 31 32 33 34 35 + 31 6PX 0.06828 + 32 6PY 0.00000 0.00987 + 33 6PZ 0.00000 0.00000 0.03150 + 34 7PX 0.00805 0.00000 0.00000 0.00095 + 35 7PY 0.00000 -0.00776 0.00000 0.00000 0.00729 + 36 7PZ 0.00000 0.00000 -0.00817 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00215 0.00000 0.00000 + 38 8D+1 0.00816 0.00000 0.00000 0.00096 0.00000 + 39 8D-1 0.00000 -0.00389 0.00000 0.00000 0.00374 + 40 8D+2 0.00000 0.00000 0.00051 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00334 0.00000 0.00000 + 43 9D+1 0.00302 0.00000 0.00000 0.00036 0.00000 + 44 9D-1 0.00000 0.00972 0.00000 0.00000 -0.00809 + 45 9D+2 0.00000 0.00000 0.00427 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.01119 -0.03925 0.00000 0.01977 + 48 2S 0.00000 -0.02124 -0.03164 0.00000 0.02688 + 49 3S 0.00000 -0.00487 0.00120 0.00000 0.00530 + 50 4PX 0.00365 0.00000 0.00000 0.00043 0.00000 + 51 4PY 0.00000 0.00001 0.00306 0.00000 -0.00041 + 52 4PZ 0.00000 0.00037 0.00016 0.00000 -0.00076 + 53 5PX 0.00175 0.00000 0.00000 0.00021 0.00000 + 54 5PY 0.00000 0.00391 0.00121 0.00000 -0.00485 + 55 5PZ 0.00000 0.00171 0.00742 0.00000 -0.00164 + 56 4 H 1S 0.00000 0.01119 -0.03925 0.00000 -0.01977 + 57 2S 0.00000 0.02124 -0.03164 0.00000 -0.02688 + 58 3S 0.00000 0.00487 0.00120 0.00000 -0.00530 + 59 4PX 0.00365 0.00000 0.00000 0.00043 0.00000 + 60 4PY 0.00000 0.00001 -0.00306 0.00000 -0.00041 + 61 4PZ 0.00000 -0.00037 0.00016 0.00000 0.00076 + 62 5PX 0.00175 0.00000 0.00000 0.00021 0.00000 + 63 5PY 0.00000 0.00391 -0.00121 0.00000 -0.00485 + 64 5PZ 0.00000 -0.00171 0.00742 0.00000 0.00164 + 65 5 H 1S 0.00000 0.03301 0.01068 0.00000 -0.02402 + 66 2S 0.00000 0.03591 0.00653 0.00000 -0.02974 + 67 3S 0.00000 0.00607 -0.00157 0.00000 -0.00553 + 68 4PX 0.00365 0.00000 0.00000 0.00043 0.00000 + 69 4PY 0.00000 -0.00101 -0.00160 0.00000 0.00060 + 70 4PZ 0.00000 0.00135 0.00196 0.00000 -0.00095 + 71 5PX 0.00175 0.00000 0.00000 0.00021 0.00000 + 72 5PY 0.00000 -0.00636 -0.00043 0.00000 0.00533 + 73 5PZ 0.00000 0.00157 0.00052 0.00000 -0.00161 + 74 6 H 1S 0.00000 -0.03301 0.01068 0.00000 0.02402 + 75 2S 0.00000 -0.03591 0.00653 0.00000 0.02974 + 76 3S 0.00000 -0.00607 -0.00157 0.00000 0.00553 + 77 4PX 0.00365 0.00000 0.00000 0.00043 0.00000 + 78 4PY 0.00000 -0.00101 0.00160 0.00000 0.00060 + 79 4PZ 0.00000 -0.00135 0.00196 0.00000 0.00095 + 80 5PX 0.00175 0.00000 0.00000 0.00021 0.00000 + 81 5PY 0.00000 -0.00636 0.00043 0.00000 0.00533 + 82 5PZ 0.00000 -0.00157 0.00052 0.00000 0.00161 + 36 37 38 39 40 + 36 7PZ 0.00549 + 37 8D 0 0.00081 0.00086 + 38 8D+1 0.00000 0.00000 0.00098 + 39 8D-1 0.00000 0.00000 0.00000 0.00192 + 40 8D+2 0.00080 0.00038 0.00000 0.00000 0.00029 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00499 -0.00115 0.00000 0.00000 -0.00121 + 43 9D+1 0.00000 0.00000 0.00036 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00409 0.00000 + 45 9D+2 -0.00389 -0.00066 0.00000 0.00000 -0.00077 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01361 0.00076 0.00000 0.01067 -0.00037 + 48 2S 0.01054 -0.00026 0.00000 0.01418 -0.00021 + 49 3S -0.00085 -0.00010 0.00000 0.00276 -0.00015 + 50 4PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 51 4PY -0.00129 -0.00021 0.00000 -0.00023 -0.00002 + 52 4PZ -0.00065 -0.00036 0.00000 -0.00041 -0.00013 + 53 5PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 54 5PY -0.00046 -0.00004 0.00000 -0.00255 0.00000 + 55 5PZ -0.00214 0.00021 0.00000 -0.00084 0.00014 + 56 4 H 1S 0.01361 0.00076 0.00000 -0.01067 -0.00037 + 57 2S 0.01054 -0.00026 0.00000 -0.01418 -0.00021 + 58 3S -0.00085 -0.00010 0.00000 -0.00276 -0.00015 + 59 4PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 60 4PY 0.00129 0.00021 0.00000 -0.00023 0.00002 + 61 4PZ -0.00065 -0.00036 0.00000 0.00041 -0.00013 + 62 5PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 63 5PY 0.00046 0.00004 0.00000 -0.00255 0.00000 + 64 5PZ -0.00214 0.00021 0.00000 0.00084 0.00014 + 65 5 H 1S -0.01631 -0.00297 0.00000 -0.01191 -0.00422 + 66 2S -0.01241 -0.00312 0.00000 -0.01501 -0.00317 + 67 3S 0.00081 0.00011 0.00000 -0.00283 0.00007 + 68 4PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 69 4PY 0.00149 0.00014 0.00000 0.00029 0.00034 + 70 4PZ -0.00062 0.00020 0.00000 -0.00047 -0.00003 + 71 5PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 72 5PY 0.00054 0.00009 0.00000 0.00269 0.00013 + 73 5PZ -0.00263 -0.00080 0.00000 -0.00083 -0.00075 + 74 6 H 1S -0.01631 -0.00297 0.00000 0.01191 -0.00422 + 75 2S -0.01241 -0.00312 0.00000 0.01501 -0.00317 + 76 3S 0.00081 0.00011 0.00000 0.00283 0.00007 + 77 4PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 78 4PY -0.00149 -0.00014 0.00000 0.00029 -0.00034 + 79 4PZ -0.00062 0.00020 0.00000 0.00047 -0.00003 + 80 5PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 81 5PY -0.00054 -0.00009 0.00000 0.00269 -0.00013 + 82 5PZ -0.00263 -0.00080 0.00000 0.00083 -0.00075 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00632 + 43 9D+1 0.00000 0.00000 0.00013 + 44 9D-1 0.00000 0.00000 0.00000 0.00975 + 45 9D+2 0.00000 0.00435 0.00000 0.00000 0.00315 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00318 0.00000 -0.01518 -0.00524 + 48 2S 0.00000 -0.00365 0.00000 -0.02478 -0.00478 + 49 3S 0.00000 0.00090 0.00000 -0.00535 0.00067 + 50 4PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 51 4PY 0.00000 0.00041 0.00000 0.00016 0.00053 + 52 4PZ 0.00000 0.00047 0.00000 0.00054 0.00036 + 53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 54 5PY 0.00000 0.00015 0.00000 0.00452 0.00019 + 55 5PZ 0.00000 0.00047 0.00000 0.00180 0.00086 + 56 4 H 1S 0.00000 -0.00318 0.00000 0.01518 -0.00524 + 57 2S 0.00000 -0.00365 0.00000 0.02478 -0.00478 + 58 3S 0.00000 0.00090 0.00000 0.00535 0.00067 + 59 4PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 60 4PY 0.00000 -0.00041 0.00000 0.00016 -0.00053 + 61 4PZ 0.00000 0.00047 0.00000 -0.00054 0.00036 + 62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 63 5PY 0.00000 -0.00015 0.00000 0.00452 -0.00019 + 64 5PZ 0.00000 0.00047 0.00000 -0.00180 0.00086 + 65 5 H 1S 0.00000 0.02250 0.00000 0.03180 0.01529 + 66 2S 0.00000 0.01600 0.00000 0.03595 0.01096 + 67 3S 0.00000 -0.00052 0.00000 0.00627 -0.00047 + 68 4PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 69 4PY 0.00000 -0.00199 0.00000 -0.00092 -0.00138 + 70 4PZ 0.00000 0.00061 0.00000 0.00129 0.00051 + 71 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 72 5PY 0.00000 -0.00070 0.00000 -0.00639 -0.00049 + 73 5PZ 0.00000 0.00361 0.00000 0.00169 0.00241 + 74 6 H 1S 0.00000 0.02250 0.00000 -0.03180 0.01529 + 75 2S 0.00000 0.01600 0.00000 -0.03595 0.01096 + 76 3S 0.00000 -0.00052 0.00000 -0.00627 -0.00047 + 77 4PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 78 4PY 0.00000 0.00199 0.00000 -0.00092 0.00138 + 79 4PZ 0.00000 0.00061 0.00000 -0.00129 0.00051 + 80 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 81 5PY 0.00000 0.00070 0.00000 -0.00639 0.00049 + 82 5PZ 0.00000 0.00361 0.00000 -0.00169 0.00241 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.19764 + 48 2S 0.00000 0.17479 0.17349 + 49 3S 0.00000 0.01769 0.02180 0.00437 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 51 4PY 0.00000 -0.01127 -0.00841 -0.00037 0.00000 + 52 4PZ 0.00000 -0.00731 -0.00620 -0.00069 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 54 5PY 0.00000 -0.02339 -0.02538 -0.00407 0.00000 + 55 5PZ 0.00000 -0.01754 -0.01547 -0.00096 0.00000 + 56 4 H 1S 0.00000 -0.02943 -0.06057 -0.02047 0.00000 + 57 2S 0.00000 -0.06057 -0.09165 -0.02431 0.00000 + 58 3S 0.00000 -0.02047 -0.02431 -0.00407 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 60 4PY 0.00000 0.00390 0.00156 -0.00063 0.00000 + 61 4PZ 0.00000 0.00207 0.00333 0.00083 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 63 5PY 0.00000 -0.01814 -0.02175 -0.00417 0.00000 + 64 5PZ 0.00000 -0.00826 -0.00310 0.00145 0.00000 + 65 5 H 1S 0.00000 -0.01818 -0.06076 -0.01072 0.00000 + 66 2S 0.00000 -0.06076 -0.09774 -0.01732 0.00000 + 67 3S 0.00000 -0.01072 -0.01732 -0.00404 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 69 4PY 0.00000 -0.00051 0.00145 -0.00004 0.00000 + 70 4PZ 0.00000 -0.00138 -0.00319 -0.00040 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 72 5PY 0.00000 0.01032 0.01676 0.00343 0.00000 + 73 5PZ 0.00000 -0.00548 -0.00737 -0.00076 0.00000 + 74 6 H 1S 0.00000 0.02134 0.04850 0.01708 0.00000 + 75 2S 0.00000 0.04850 0.08262 0.02183 0.00000 + 76 3S 0.00000 0.01708 0.02183 0.00383 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 78 4PY 0.00000 -0.00073 -0.00037 0.00056 0.00000 + 79 4PZ 0.00000 -0.00037 0.00071 0.00065 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 81 5PY 0.00000 0.01009 0.01617 0.00364 0.00000 + 82 5PZ 0.00000 0.00502 0.00581 0.00172 0.00000 + 51 52 53 54 55 + 51 4PY 0.00084 + 52 4PZ 0.00045 0.00041 + 53 5PX 0.00000 0.00000 0.00004 + 54 5PY 0.00084 0.00093 0.00000 0.00428 + 55 5PZ 0.00120 0.00045 0.00000 0.00152 0.00251 + 56 4 H 1S -0.00390 0.00207 0.00000 0.01814 -0.00826 + 57 2S -0.00156 0.00333 0.00000 0.02175 -0.00310 + 58 3S 0.00063 0.00083 0.00000 0.00417 0.00145 + 59 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 60 4PY -0.00057 -0.00014 0.00000 0.00036 -0.00100 + 61 4PZ 0.00014 0.00002 0.00000 -0.00075 0.00009 + 62 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 63 5PY 0.00036 0.00075 0.00000 0.00410 0.00071 + 64 5PZ 0.00100 0.00009 0.00000 -0.00071 0.00177 + 65 5 H 1S -0.00051 0.00138 0.00000 0.01032 0.00548 + 66 2S 0.00145 0.00319 0.00000 0.01676 0.00737 + 67 3S -0.00004 0.00040 0.00000 0.00343 0.00076 + 68 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 69 4PY 0.00005 0.00000 0.00000 -0.00013 -0.00025 + 70 4PZ 0.00000 -0.00006 0.00000 0.00040 0.00049 + 71 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 72 5PY -0.00013 -0.00040 0.00000 -0.00301 -0.00122 + 73 5PZ 0.00025 0.00049 0.00000 0.00122 0.00032 + 74 6 H 1S 0.00073 0.00037 0.00000 -0.01009 -0.00502 + 75 2S 0.00037 -0.00071 0.00000 -0.01617 -0.00581 + 76 3S -0.00056 -0.00065 0.00000 -0.00364 -0.00172 + 77 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 78 4PY 0.00007 0.00007 0.00000 -0.00010 -0.00001 + 79 4PZ 0.00007 -0.00008 0.00000 -0.00034 0.00008 + 80 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 81 5PY -0.00010 -0.00034 0.00000 -0.00300 -0.00115 + 82 5PZ -0.00001 0.00008 0.00000 -0.00115 -0.00041 + 56 57 58 59 60 + 56 4 H 1S 0.19764 + 57 2S 0.17479 0.17349 + 58 3S 0.01769 0.02180 0.00437 + 59 4PX 0.00000 0.00000 0.00000 0.00020 + 60 4PY 0.01127 0.00841 0.00037 0.00000 0.00084 + 61 4PZ -0.00731 -0.00620 -0.00069 0.00000 -0.00045 + 62 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 63 5PY 0.02339 0.02538 0.00407 0.00000 0.00084 + 64 5PZ -0.01754 -0.01547 -0.00096 0.00000 -0.00120 + 65 5 H 1S 0.02134 0.04850 0.01708 0.00000 -0.00073 + 66 2S 0.04850 0.08262 0.02183 0.00000 -0.00037 + 67 3S 0.01708 0.02183 0.00383 0.00000 0.00056 + 68 4PX 0.00000 0.00000 0.00000 0.00020 0.00000 + 69 4PY 0.00073 0.00037 -0.00056 0.00000 0.00007 + 70 4PZ -0.00037 0.00071 0.00065 0.00000 -0.00007 + 71 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 72 5PY -0.01009 -0.01617 -0.00364 0.00000 -0.00010 + 73 5PZ 0.00502 0.00581 0.00172 0.00000 0.00001 + 74 6 H 1S -0.01818 -0.06076 -0.01072 0.00000 0.00051 + 75 2S -0.06076 -0.09774 -0.01732 0.00000 -0.00145 + 76 3S -0.01072 -0.01732 -0.00404 0.00000 0.00004 + 77 4PX 0.00000 0.00000 0.00000 0.00020 0.00000 + 78 4PY 0.00051 -0.00145 0.00004 0.00000 0.00005 + 79 4PZ -0.00138 -0.00319 -0.00040 0.00000 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 81 5PY -0.01032 -0.01676 -0.00343 0.00000 -0.00013 + 82 5PZ -0.00548 -0.00737 -0.00076 0.00000 -0.00025 + 61 62 63 64 65 + 61 4PZ 0.00041 + 62 5PX 0.00000 0.00004 + 63 5PY -0.00093 0.00000 0.00428 + 64 5PZ 0.00045 0.00000 -0.00152 0.00251 + 65 5 H 1S 0.00037 0.00000 0.01009 -0.00502 0.19764 + 66 2S -0.00071 0.00000 0.01617 -0.00581 0.17479 + 67 3S -0.00065 0.00000 0.00364 -0.00172 0.01769 + 68 4PX 0.00000 0.00009 0.00000 0.00000 0.00000 + 69 4PY -0.00007 0.00000 -0.00010 0.00001 -0.01127 + 70 4PZ -0.00008 0.00000 0.00034 0.00008 0.00731 + 71 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 72 5PY 0.00034 0.00000 -0.00300 0.00115 -0.02339 + 73 5PZ 0.00008 0.00000 0.00115 -0.00041 0.01754 + 74 6 H 1S 0.00138 0.00000 -0.01032 0.00548 -0.02943 + 75 2S 0.00319 0.00000 -0.01676 0.00737 -0.06057 + 76 3S 0.00040 0.00000 -0.00343 0.00076 -0.02047 + 77 4PX 0.00000 0.00009 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 -0.00013 0.00025 0.00390 + 79 4PZ -0.00006 0.00000 -0.00040 0.00049 -0.00207 + 80 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 81 5PY 0.00040 0.00000 -0.00301 0.00122 -0.01814 + 82 5PZ 0.00049 0.00000 -0.00122 0.00032 0.00826 + 66 67 68 69 70 + 66 2S 0.17349 + 67 3S 0.02180 0.00437 + 68 4PX 0.00000 0.00000 0.00020 + 69 4PY -0.00841 -0.00037 0.00000 0.00084 + 70 4PZ 0.00620 0.00069 0.00000 -0.00045 0.00041 + 71 5PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 72 5PY -0.02538 -0.00407 0.00000 0.00084 -0.00093 + 73 5PZ 0.01547 0.00096 0.00000 -0.00120 0.00045 + 74 6 H 1S -0.06057 -0.02047 0.00000 -0.00390 -0.00207 + 75 2S -0.09165 -0.02431 0.00000 -0.00156 -0.00333 + 76 3S -0.02431 -0.00407 0.00000 0.00063 -0.00083 + 77 4PX 0.00000 0.00000 0.00020 0.00000 0.00000 + 78 4PY 0.00156 -0.00063 0.00000 -0.00057 0.00014 + 79 4PZ -0.00333 -0.00083 0.00000 -0.00014 0.00002 + 80 5PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 81 5PY -0.02175 -0.00417 0.00000 0.00036 -0.00075 + 82 5PZ 0.00310 -0.00145 0.00000 -0.00100 0.00009 + 71 72 73 74 75 + 71 5PX 0.00004 + 72 5PY 0.00000 0.00428 + 73 5PZ 0.00000 -0.00152 0.00251 + 74 6 H 1S 0.00000 0.01814 0.00826 0.19764 + 75 2S 0.00000 0.02175 0.00310 0.17479 0.17349 + 76 3S 0.00000 0.00417 -0.00145 0.01769 0.02180 + 77 4PX 0.00009 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00036 0.00100 0.01127 0.00841 + 79 4PZ 0.00000 0.00075 0.00009 0.00731 0.00620 + 80 5PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00000 0.00410 -0.00071 0.02339 0.02538 + 82 5PZ 0.00000 0.00071 0.00177 0.01754 0.01547 + 76 77 78 79 80 + 76 3S 0.00437 + 77 4PX 0.00000 0.00020 + 78 4PY 0.00037 0.00000 0.00084 + 79 4PZ 0.00069 0.00000 0.00045 0.00041 + 80 5PX 0.00000 0.00009 0.00000 0.00000 0.00004 + 81 5PY 0.00407 0.00000 0.00084 0.00093 0.00000 + 82 5PZ 0.00096 0.00000 0.00120 0.00045 0.00000 + 81 82 + 81 5PY 0.00428 + 82 5PZ 0.00152 0.00251 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03221 + 2 2S -0.05239 0.14544 + 3 3S -0.09353 0.11673 0.13177 + 4 4S 0.02296 -0.07784 -0.09820 0.09920 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.14659 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00300 -0.00653 -0.01094 -0.05569 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10005 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.02898 -0.04699 -0.05923 0.03735 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.01179 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00681 0.01740 0.02230 -0.02328 0.00000 + 14 8D 0 -0.00167 0.00420 0.00199 0.00291 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01196 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00029 -0.00162 -0.00125 0.00318 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01259 0.01856 0.01707 -0.02065 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00442 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00651 0.01479 0.01496 -0.01633 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00964 -0.01887 0.02681 -0.02617 0.00000 + 25 2S -0.01887 0.03360 -0.03080 0.07081 0.00000 + 26 3S 0.02681 -0.03080 -0.06854 0.09822 0.00000 + 27 4S -0.02617 0.07081 0.09822 -0.09840 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.14659 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.04050 0.08359 0.11366 -0.04680 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.10005 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01579 -0.01067 -0.01889 0.03942 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.01179 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00554 0.01746 0.02382 -0.02306 0.00000 + 37 8D 0 -0.00427 0.00853 0.00780 -0.00285 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01196 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00122 0.00287 0.00469 -0.00279 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00645 -0.01118 -0.02293 0.01893 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00442 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00446 -0.00907 -0.01681 0.01541 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.03920 0.07777 0.05980 -0.06774 0.00000 + 48 2S -0.01417 0.04468 0.03958 -0.05123 0.00000 + 49 3S 0.00134 -0.00175 -0.00345 0.00345 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00535 + 51 4PY 0.00455 -0.00833 -0.00646 0.00630 0.00000 + 52 4PZ 0.00295 -0.00554 -0.00458 0.00280 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00256 + 54 5PY -0.00121 -0.00257 -0.00196 0.00226 0.00000 + 55 5PZ 0.00344 -0.00879 -0.00733 0.01071 0.00000 + 56 4 H 1S -0.03920 0.07777 0.05980 -0.06774 0.00000 + 57 2S -0.01417 0.04468 0.03958 -0.05123 0.00000 + 58 3S 0.00134 -0.00175 -0.00345 0.00345 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00535 + 60 4PY -0.00455 0.00833 0.00646 -0.00630 0.00000 + 61 4PZ 0.00295 -0.00554 -0.00458 0.00280 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00256 + 63 5PY 0.00121 0.00257 0.00196 -0.00226 0.00000 + 64 5PZ 0.00344 -0.00879 -0.00733 0.01071 0.00000 + 65 5 H 1S 0.00757 -0.01811 -0.06803 0.05978 0.00000 + 66 2S 0.01668 -0.02890 -0.05814 0.04661 0.00000 + 67 3S -0.00105 0.00357 0.00363 -0.00363 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00535 + 69 4PY -0.00018 0.00060 0.00547 -0.00558 0.00000 + 70 4PZ -0.00078 0.00149 -0.00084 0.00259 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00256 + 72 5PY -0.00131 0.00065 0.00221 -0.00201 0.00000 + 73 5PZ 0.00325 -0.00649 -0.01297 0.00959 0.00000 + 74 6 H 1S 0.00757 -0.01811 -0.06803 0.05978 0.00000 + 75 2S 0.01668 -0.02890 -0.05814 0.04661 0.00000 + 76 3S -0.00105 0.00357 0.00363 -0.00363 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00535 + 78 4PY 0.00018 -0.00060 -0.00547 0.00558 0.00000 + 79 4PZ -0.00078 0.00149 -0.00084 0.00259 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00256 + 81 5PY 0.00131 -0.00065 -0.00221 0.00201 0.00000 + 82 5PZ 0.00325 -0.00649 -0.01297 0.00959 0.00000 + 6 7 8 9 10 + 6 5PY 0.18858 + 7 5PZ 0.00000 0.20638 + 8 6PX 0.00000 0.00000 0.06828 + 9 6PY 0.04145 0.00000 0.00000 0.00987 + 10 6PZ 0.00000 0.03351 0.00000 0.00000 0.03150 + 11 7PX 0.00000 0.00000 0.00805 0.00000 0.00000 + 12 7PY -0.02841 0.00000 0.00000 -0.00776 0.00000 + 13 7PZ 0.00000 0.01500 0.00000 0.00000 -0.00817 + 14 8D 0 0.00000 -0.01177 0.00000 0.00000 -0.00215 + 15 8D+1 0.00000 0.00000 -0.00816 0.00000 0.00000 + 16 8D-1 0.01396 0.00000 0.00000 0.00389 0.00000 + 17 8D+2 0.00000 -0.00733 0.00000 0.00000 -0.00051 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.02685 0.00000 0.00000 -0.00334 + 20 9D+1 0.00000 0.00000 -0.00302 0.00000 0.00000 + 21 9D-1 -0.03926 0.00000 0.00000 -0.00972 0.00000 + 22 9D+2 0.00000 0.01570 0.00000 0.00000 -0.00427 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.04050 0.00000 0.00000 -0.01579 + 25 2S 0.00000 -0.08359 0.00000 0.00000 0.01067 + 26 3S 0.00000 -0.11366 0.00000 0.00000 0.01889 + 27 4S 0.00000 0.04680 0.00000 0.00000 -0.03942 + 28 5PX 0.00000 0.00000 0.10005 0.00000 0.00000 + 29 5PY 0.01041 0.00000 0.00000 -0.00966 0.00000 + 30 5PZ 0.00000 -0.15308 0.00000 0.00000 -0.07363 + 31 6PX 0.00000 0.00000 0.06828 0.00000 0.00000 + 32 6PY -0.00966 0.00000 0.00000 -0.00479 0.00000 + 33 6PZ 0.00000 -0.07363 0.00000 0.00000 -0.00102 + 34 7PX 0.00000 0.00000 0.00805 0.00000 0.00000 + 35 7PY 0.02222 0.00000 0.00000 0.00677 0.00000 + 36 7PZ 0.00000 0.00905 0.00000 0.00000 -0.00986 + 37 8D 0 0.00000 -0.00877 0.00000 0.00000 -0.00442 + 38 8D+1 0.00000 0.00000 0.00816 0.00000 0.00000 + 39 8D-1 0.01215 0.00000 0.00000 0.00360 0.00000 + 40 8D+2 0.00000 -0.00424 0.00000 0.00000 -0.00283 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00621 0.00000 0.00000 0.01227 + 43 9D+1 0.00000 0.00000 0.00302 0.00000 0.00000 + 44 9D-1 -0.01505 0.00000 0.00000 -0.00586 0.00000 + 45 9D+2 0.00000 -0.00079 0.00000 0.00000 0.00814 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.14536 0.08996 0.00000 0.03301 -0.01068 + 48 2S 0.14553 0.07152 0.00000 0.03591 -0.00653 + 49 3S 0.02283 -0.00099 0.00000 0.00607 0.00157 + 50 4PX 0.00000 0.00000 0.00365 0.00000 0.00000 + 51 4PY -0.00491 -0.00649 0.00000 -0.00101 0.00160 + 52 4PZ -0.00606 0.00103 0.00000 -0.00135 0.00196 + 53 5PX 0.00000 0.00000 0.00175 0.00000 0.00000 + 54 5PY -0.02560 -0.00270 0.00000 -0.00636 0.00043 + 55 5PZ -0.00527 -0.01772 0.00000 -0.00157 0.00052 + 56 4 H 1S -0.14536 0.08996 0.00000 -0.03301 -0.01068 + 57 2S -0.14553 0.07152 0.00000 -0.03591 -0.00653 + 58 3S -0.02283 -0.00099 0.00000 -0.00607 0.00157 + 59 4PX 0.00000 0.00000 0.00365 0.00000 0.00000 + 60 4PY -0.00491 0.00649 0.00000 -0.00101 -0.00160 + 61 4PZ 0.00606 0.00103 0.00000 0.00135 0.00196 + 62 5PX 0.00000 0.00000 0.00175 0.00000 0.00000 + 63 5PY -0.02560 0.00270 0.00000 -0.00636 -0.00043 + 64 5PZ 0.00527 -0.01772 0.00000 0.00157 0.00052 + 65 5 H 1S -0.00875 0.02364 0.00000 -0.01119 0.03925 + 66 2S -0.05368 0.02070 0.00000 -0.02124 0.03164 + 67 3S -0.01529 0.00269 0.00000 -0.00487 -0.00120 + 68 4PX 0.00000 0.00000 0.00365 0.00000 0.00000 + 69 4PY -0.00136 -0.00030 0.00000 0.00001 -0.00306 + 70 4PZ 0.00004 -0.00383 0.00000 -0.00037 0.00016 + 71 5PX 0.00000 0.00000 0.00175 0.00000 0.00000 + 72 5PY 0.01021 -0.00050 0.00000 0.00391 -0.00121 + 73 5PZ -0.00616 0.00716 0.00000 -0.00171 0.00742 + 74 6 H 1S 0.00875 0.02364 0.00000 0.01119 0.03925 + 75 2S 0.05368 0.02070 0.00000 0.02124 0.03164 + 76 3S 0.01529 0.00269 0.00000 0.00487 -0.00120 + 77 4PX 0.00000 0.00000 0.00365 0.00000 0.00000 + 78 4PY -0.00136 0.00030 0.00000 0.00001 0.00306 + 79 4PZ -0.00004 -0.00383 0.00000 0.00037 0.00016 + 80 5PX 0.00000 0.00000 0.00175 0.00000 0.00000 + 81 5PY 0.01021 0.00050 0.00000 0.00391 0.00121 + 82 5PZ 0.00616 0.00716 0.00000 0.00171 0.00742 + 11 12 13 14 15 + 11 7PX 0.00095 + 12 7PY 0.00000 0.00729 + 13 7PZ 0.00000 0.00000 0.00549 + 14 8D 0 0.00000 0.00000 -0.00081 0.00086 + 15 8D+1 -0.00096 0.00000 0.00000 0.00000 0.00098 + 16 8D-1 0.00000 -0.00374 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00080 0.00038 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00499 -0.00115 0.00000 + 20 9D+1 -0.00036 0.00000 0.00000 0.00000 0.00036 + 21 9D-1 0.00000 0.00809 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00389 -0.00066 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00554 -0.00427 0.00000 + 25 2S 0.00000 0.00000 -0.01746 0.00853 0.00000 + 26 3S 0.00000 0.00000 -0.02382 0.00780 0.00000 + 27 4S 0.00000 0.00000 0.02306 -0.00285 0.00000 + 28 5PX 0.01179 0.00000 0.00000 0.00000 -0.01196 + 29 5PY 0.00000 0.02222 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00905 0.00877 0.00000 + 31 6PX 0.00805 0.00000 0.00000 0.00000 -0.00816 + 32 6PY 0.00000 0.00677 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00986 0.00442 0.00000 + 34 7PX 0.00095 0.00000 0.00000 0.00000 -0.00096 + 35 7PY 0.00000 -0.00710 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00538 -0.00054 0.00000 + 37 8D 0 0.00000 0.00000 0.00054 0.00069 0.00000 + 38 8D+1 0.00096 0.00000 0.00000 0.00000 -0.00098 + 39 8D-1 0.00000 -0.00368 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00060 0.00020 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00430 0.00002 0.00000 + 43 9D+1 0.00036 0.00000 0.00000 0.00000 -0.00036 + 44 9D-1 0.00000 0.00734 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 -0.00356 0.00027 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.02402 0.01631 -0.00297 0.00000 + 48 2S 0.00000 -0.02974 0.01241 -0.00312 0.00000 + 49 3S 0.00000 -0.00553 -0.00081 0.00011 0.00000 + 50 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044 + 51 4PY 0.00000 0.00060 -0.00149 0.00014 0.00000 + 52 4PZ 0.00000 0.00095 -0.00062 -0.00020 0.00000 + 53 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021 + 54 5PY 0.00000 0.00533 -0.00054 0.00009 0.00000 + 55 5PZ 0.00000 0.00161 -0.00263 0.00080 0.00000 + 56 4 H 1S 0.00000 0.02402 0.01631 -0.00297 0.00000 + 57 2S 0.00000 0.02974 0.01241 -0.00312 0.00000 + 58 3S 0.00000 0.00553 -0.00081 0.00011 0.00000 + 59 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044 + 60 4PY 0.00000 0.00060 0.00149 -0.00014 0.00000 + 61 4PZ 0.00000 -0.00095 -0.00062 -0.00020 0.00000 + 62 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021 + 63 5PY 0.00000 0.00533 0.00054 -0.00009 0.00000 + 64 5PZ 0.00000 -0.00161 -0.00263 0.00080 0.00000 + 65 5 H 1S 0.00000 0.01977 -0.01361 0.00076 0.00000 + 66 2S 0.00000 0.02688 -0.01054 -0.00026 0.00000 + 67 3S 0.00000 0.00530 0.00085 -0.00010 0.00000 + 68 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044 + 69 4PY 0.00000 -0.00041 0.00129 -0.00021 0.00000 + 70 4PZ 0.00000 0.00076 -0.00065 0.00036 0.00000 + 71 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021 + 72 5PY 0.00000 -0.00485 0.00046 -0.00004 0.00000 + 73 5PZ 0.00000 0.00164 -0.00214 -0.00021 0.00000 + 74 6 H 1S 0.00000 -0.01977 -0.01361 0.00076 0.00000 + 75 2S 0.00000 -0.02688 -0.01054 -0.00026 0.00000 + 76 3S 0.00000 -0.00530 0.00085 -0.00010 0.00000 + 77 4PX 0.00043 0.00000 0.00000 0.00000 -0.00044 + 78 4PY 0.00000 -0.00041 -0.00129 0.00021 0.00000 + 79 4PZ 0.00000 -0.00076 -0.00065 0.00036 0.00000 + 80 5PX 0.00021 0.00000 0.00000 0.00000 -0.00021 + 81 5PY 0.00000 -0.00485 -0.00046 0.00004 0.00000 + 82 5PZ 0.00000 -0.00164 -0.00214 -0.00021 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00192 + 17 8D+2 0.00000 0.00029 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00121 0.00000 0.00632 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 21 9D-1 -0.00409 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00077 0.00000 0.00435 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00122 0.00000 0.00645 0.00000 + 25 2S 0.00000 0.00287 0.00000 -0.01118 0.00000 + 26 3S 0.00000 0.00469 0.00000 -0.02293 0.00000 + 27 4S 0.00000 -0.00279 0.00000 0.01893 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00442 + 29 5PY -0.01215 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00424 0.00000 -0.00621 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00302 + 32 6PY -0.00360 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00283 0.00000 -0.01227 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00036 + 35 7PY 0.00368 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -0.00060 0.00000 0.00430 0.00000 + 37 8D 0 0.00000 0.00020 0.00000 0.00002 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00036 + 39 8D-1 0.00190 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00010 0.00000 -0.00002 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00002 0.00000 -0.00169 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00013 + 44 9D-1 -0.00387 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00019 0.00000 -0.00203 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01191 -0.00422 0.00000 0.02250 0.00000 + 48 2S 0.01501 -0.00317 0.00000 0.01600 0.00000 + 49 3S 0.00283 0.00007 0.00000 -0.00052 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 51 4PY -0.00029 0.00034 0.00000 -0.00199 0.00000 + 52 4PZ -0.00047 0.00003 0.00000 -0.00061 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 54 5PY -0.00269 0.00013 0.00000 -0.00070 0.00000 + 55 5PZ -0.00083 0.00075 0.00000 -0.00361 0.00000 + 56 4 H 1S -0.01191 -0.00422 0.00000 0.02250 0.00000 + 57 2S -0.01501 -0.00317 0.00000 0.01600 0.00000 + 58 3S -0.00283 0.00007 0.00000 -0.00052 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 60 4PY -0.00029 -0.00034 0.00000 0.00199 0.00000 + 61 4PZ 0.00047 0.00003 0.00000 -0.00061 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 63 5PY -0.00269 -0.00013 0.00000 0.00070 0.00000 + 64 5PZ 0.00083 0.00075 0.00000 -0.00361 0.00000 + 65 5 H 1S -0.01067 -0.00037 0.00000 -0.00318 0.00000 + 66 2S -0.01418 -0.00021 0.00000 -0.00365 0.00000 + 67 3S -0.00276 -0.00015 0.00000 0.00090 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 69 4PY 0.00023 -0.00002 0.00000 0.00041 0.00000 + 70 4PZ -0.00041 0.00013 0.00000 -0.00047 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 72 5PY 0.00255 0.00000 0.00000 0.00015 0.00000 + 73 5PZ -0.00084 -0.00014 0.00000 -0.00047 0.00000 + 74 6 H 1S 0.01067 -0.00037 0.00000 -0.00318 0.00000 + 75 2S 0.01418 -0.00021 0.00000 -0.00365 0.00000 + 76 3S 0.00276 -0.00015 0.00000 0.00090 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 78 4PY 0.00023 0.00002 0.00000 -0.00041 0.00000 + 79 4PZ 0.00041 0.00013 0.00000 -0.00047 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 81 5PY 0.00255 0.00000 0.00000 -0.00015 0.00000 + 82 5PZ 0.00084 -0.00014 0.00000 -0.00047 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00975 + 22 9D+2 0.00000 0.00315 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00446 0.00000 1.03221 + 25 2S 0.00000 -0.00907 0.00000 -0.05239 0.14544 + 26 3S 0.00000 -0.01681 0.00000 -0.09353 0.11673 + 27 4S 0.00000 0.01541 0.00000 0.02296 -0.07784 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.01505 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00079 0.00000 -0.00300 0.00653 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00586 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 -0.00814 0.00000 -0.02898 0.04699 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00734 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00356 0.00000 0.00681 -0.01740 + 37 8D 0 0.00000 0.00027 0.00000 -0.00167 0.00420 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00387 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00019 0.00000 0.00029 -0.00162 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00203 0.00000 -0.01259 0.01856 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00680 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00196 0.00000 -0.00651 0.01479 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.03180 0.01529 0.00000 0.00757 -0.01811 + 48 2S -0.03595 0.01096 0.00000 0.01668 -0.02890 + 49 3S -0.00627 -0.00047 0.00000 -0.00105 0.00357 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00092 -0.00138 0.00000 -0.00018 0.00060 + 52 4PZ 0.00129 -0.00051 0.00000 0.00078 -0.00149 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00639 -0.00049 0.00000 -0.00131 0.00065 + 55 5PZ 0.00169 -0.00241 0.00000 -0.00325 0.00649 + 56 4 H 1S 0.03180 0.01529 0.00000 0.00757 -0.01811 + 57 2S 0.03595 0.01096 0.00000 0.01668 -0.02890 + 58 3S 0.00627 -0.00047 0.00000 -0.00105 0.00357 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00092 0.00138 0.00000 0.00018 -0.00060 + 61 4PZ -0.00129 -0.00051 0.00000 0.00078 -0.00149 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00639 0.00049 0.00000 0.00131 -0.00065 + 64 5PZ -0.00169 -0.00241 0.00000 -0.00325 0.00649 + 65 5 H 1S 0.01518 -0.00524 0.00000 -0.03920 0.07777 + 66 2S 0.02478 -0.00478 0.00000 -0.01417 0.04468 + 67 3S 0.00535 0.00067 0.00000 0.00134 -0.00175 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PY -0.00016 0.00053 0.00000 0.00455 -0.00833 + 70 4PZ 0.00054 -0.00036 0.00000 -0.00295 0.00554 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 5PY -0.00452 0.00019 0.00000 -0.00121 -0.00257 + 73 5PZ 0.00180 -0.00086 0.00000 -0.00344 0.00879 + 74 6 H 1S -0.01518 -0.00524 0.00000 -0.03920 0.07777 + 75 2S -0.02478 -0.00478 0.00000 -0.01417 0.04468 + 76 3S -0.00535 0.00067 0.00000 0.00134 -0.00175 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY -0.00016 -0.00053 0.00000 -0.00455 0.00833 + 79 4PZ -0.00054 -0.00036 0.00000 -0.00295 0.00554 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 5PY -0.00452 -0.00019 0.00000 0.00121 0.00257 + 82 5PZ -0.00180 -0.00086 0.00000 -0.00344 0.00879 + 26 27 28 29 30 + 26 3S 0.13177 + 27 4S -0.09820 0.09920 + 28 5PX 0.00000 0.00000 0.14659 + 29 5PY 0.00000 0.00000 0.00000 0.18858 + 30 5PZ 0.01094 0.05569 0.00000 0.00000 0.20638 + 31 6PX 0.00000 0.00000 0.10005 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.04145 0.00000 + 33 6PZ 0.05923 -0.03735 0.00000 0.00000 0.03351 + 34 7PX 0.00000 0.00000 0.01179 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.02841 0.00000 + 36 7PZ -0.02230 0.02328 0.00000 0.00000 0.01500 + 37 8D 0 0.00199 0.00291 0.00000 0.00000 0.01177 + 38 8D+1 0.00000 0.00000 0.01196 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01396 0.00000 + 40 8D+2 -0.00125 0.00318 0.00000 0.00000 0.00733 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01707 -0.02065 0.00000 0.00000 -0.02685 + 43 9D+1 0.00000 0.00000 0.00442 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.03926 0.00000 + 45 9D+2 0.01496 -0.01633 0.00000 0.00000 -0.01570 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.06803 0.05978 0.00000 -0.00875 -0.02364 + 48 2S -0.05814 0.04661 0.00000 -0.05368 -0.02070 + 49 3S 0.00363 -0.00363 0.00000 -0.01529 -0.00269 + 50 4PX 0.00000 0.00000 0.00535 0.00000 0.00000 + 51 4PY 0.00547 -0.00558 0.00000 -0.00136 0.00030 + 52 4PZ 0.00084 -0.00259 0.00000 -0.00004 -0.00383 + 53 5PX 0.00000 0.00000 0.00256 0.00000 0.00000 + 54 5PY 0.00221 -0.00201 0.00000 0.01021 0.00050 + 55 5PZ 0.01297 -0.00959 0.00000 0.00616 0.00716 + 56 4 H 1S -0.06803 0.05978 0.00000 0.00875 -0.02364 + 57 2S -0.05814 0.04661 0.00000 0.05368 -0.02070 + 58 3S 0.00363 -0.00363 0.00000 0.01529 -0.00269 + 59 4PX 0.00000 0.00000 0.00535 0.00000 0.00000 + 60 4PY -0.00547 0.00558 0.00000 -0.00136 -0.00030 + 61 4PZ 0.00084 -0.00259 0.00000 0.00004 -0.00383 + 62 5PX 0.00000 0.00000 0.00256 0.00000 0.00000 + 63 5PY -0.00221 0.00201 0.00000 0.01021 -0.00050 + 64 5PZ 0.01297 -0.00959 0.00000 -0.00616 0.00716 + 65 5 H 1S 0.05980 -0.06774 0.00000 0.14536 -0.08996 + 66 2S 0.03958 -0.05123 0.00000 0.14553 -0.07152 + 67 3S -0.00345 0.00345 0.00000 0.02283 0.00099 + 68 4PX 0.00000 0.00000 0.00535 0.00000 0.00000 + 69 4PY -0.00646 0.00630 0.00000 -0.00491 0.00649 + 70 4PZ 0.00458 -0.00280 0.00000 0.00606 0.00103 + 71 5PX 0.00000 0.00000 0.00256 0.00000 0.00000 + 72 5PY -0.00196 0.00226 0.00000 -0.02560 0.00270 + 73 5PZ 0.00733 -0.01071 0.00000 0.00527 -0.01772 + 74 6 H 1S 0.05980 -0.06774 0.00000 -0.14536 -0.08996 + 75 2S 0.03958 -0.05123 0.00000 -0.14553 -0.07152 + 76 3S -0.00345 0.00345 0.00000 -0.02283 0.00099 + 77 4PX 0.00000 0.00000 0.00535 0.00000 0.00000 + 78 4PY 0.00646 -0.00630 0.00000 -0.00491 -0.00649 + 79 4PZ 0.00458 -0.00280 0.00000 -0.00606 0.00103 + 80 5PX 0.00000 0.00000 0.00256 0.00000 0.00000 + 81 5PY 0.00196 -0.00226 0.00000 -0.02560 -0.00270 + 82 5PZ 0.00733 -0.01071 0.00000 -0.00527 -0.01772 + 31 32 33 34 35 + 31 6PX 0.06828 + 32 6PY 0.00000 0.00987 + 33 6PZ 0.00000 0.00000 0.03150 + 34 7PX 0.00805 0.00000 0.00000 0.00095 + 35 7PY 0.00000 -0.00776 0.00000 0.00000 0.00729 + 36 7PZ 0.00000 0.00000 -0.00817 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00215 0.00000 0.00000 + 38 8D+1 0.00816 0.00000 0.00000 0.00096 0.00000 + 39 8D-1 0.00000 -0.00389 0.00000 0.00000 0.00374 + 40 8D+2 0.00000 0.00000 0.00051 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00334 0.00000 0.00000 + 43 9D+1 0.00302 0.00000 0.00000 0.00036 0.00000 + 44 9D-1 0.00000 0.00972 0.00000 0.00000 -0.00809 + 45 9D+2 0.00000 0.00000 0.00427 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.01119 -0.03925 0.00000 0.01977 + 48 2S 0.00000 -0.02124 -0.03164 0.00000 0.02688 + 49 3S 0.00000 -0.00487 0.00120 0.00000 0.00530 + 50 4PX 0.00365 0.00000 0.00000 0.00043 0.00000 + 51 4PY 0.00000 0.00001 0.00306 0.00000 -0.00041 + 52 4PZ 0.00000 0.00037 0.00016 0.00000 -0.00076 + 53 5PX 0.00175 0.00000 0.00000 0.00021 0.00000 + 54 5PY 0.00000 0.00391 0.00121 0.00000 -0.00485 + 55 5PZ 0.00000 0.00171 0.00742 0.00000 -0.00164 + 56 4 H 1S 0.00000 0.01119 -0.03925 0.00000 -0.01977 + 57 2S 0.00000 0.02124 -0.03164 0.00000 -0.02688 + 58 3S 0.00000 0.00487 0.00120 0.00000 -0.00530 + 59 4PX 0.00365 0.00000 0.00000 0.00043 0.00000 + 60 4PY 0.00000 0.00001 -0.00306 0.00000 -0.00041 + 61 4PZ 0.00000 -0.00037 0.00016 0.00000 0.00076 + 62 5PX 0.00175 0.00000 0.00000 0.00021 0.00000 + 63 5PY 0.00000 0.00391 -0.00121 0.00000 -0.00485 + 64 5PZ 0.00000 -0.00171 0.00742 0.00000 0.00164 + 65 5 H 1S 0.00000 0.03301 0.01068 0.00000 -0.02402 + 66 2S 0.00000 0.03591 0.00653 0.00000 -0.02974 + 67 3S 0.00000 0.00607 -0.00157 0.00000 -0.00553 + 68 4PX 0.00365 0.00000 0.00000 0.00043 0.00000 + 69 4PY 0.00000 -0.00101 -0.00160 0.00000 0.00060 + 70 4PZ 0.00000 0.00135 0.00196 0.00000 -0.00095 + 71 5PX 0.00175 0.00000 0.00000 0.00021 0.00000 + 72 5PY 0.00000 -0.00636 -0.00043 0.00000 0.00533 + 73 5PZ 0.00000 0.00157 0.00052 0.00000 -0.00161 + 74 6 H 1S 0.00000 -0.03301 0.01068 0.00000 0.02402 + 75 2S 0.00000 -0.03591 0.00653 0.00000 0.02974 + 76 3S 0.00000 -0.00607 -0.00157 0.00000 0.00553 + 77 4PX 0.00365 0.00000 0.00000 0.00043 0.00000 + 78 4PY 0.00000 -0.00101 0.00160 0.00000 0.00060 + 79 4PZ 0.00000 -0.00135 0.00196 0.00000 0.00095 + 80 5PX 0.00175 0.00000 0.00000 0.00021 0.00000 + 81 5PY 0.00000 -0.00636 0.00043 0.00000 0.00533 + 82 5PZ 0.00000 -0.00157 0.00052 0.00000 0.00161 + 36 37 38 39 40 + 36 7PZ 0.00549 + 37 8D 0 0.00081 0.00086 + 38 8D+1 0.00000 0.00000 0.00098 + 39 8D-1 0.00000 0.00000 0.00000 0.00192 + 40 8D+2 0.00080 0.00038 0.00000 0.00000 0.00029 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00499 -0.00115 0.00000 0.00000 -0.00121 + 43 9D+1 0.00000 0.00000 0.00036 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00409 0.00000 + 45 9D+2 -0.00389 -0.00066 0.00000 0.00000 -0.00077 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01361 0.00076 0.00000 0.01067 -0.00037 + 48 2S 0.01054 -0.00026 0.00000 0.01418 -0.00021 + 49 3S -0.00085 -0.00010 0.00000 0.00276 -0.00015 + 50 4PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 51 4PY -0.00129 -0.00021 0.00000 -0.00023 -0.00002 + 52 4PZ -0.00065 -0.00036 0.00000 -0.00041 -0.00013 + 53 5PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 54 5PY -0.00046 -0.00004 0.00000 -0.00255 0.00000 + 55 5PZ -0.00214 0.00021 0.00000 -0.00084 0.00014 + 56 4 H 1S 0.01361 0.00076 0.00000 -0.01067 -0.00037 + 57 2S 0.01054 -0.00026 0.00000 -0.01418 -0.00021 + 58 3S -0.00085 -0.00010 0.00000 -0.00276 -0.00015 + 59 4PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 60 4PY 0.00129 0.00021 0.00000 -0.00023 0.00002 + 61 4PZ -0.00065 -0.00036 0.00000 0.00041 -0.00013 + 62 5PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 63 5PY 0.00046 0.00004 0.00000 -0.00255 0.00000 + 64 5PZ -0.00214 0.00021 0.00000 0.00084 0.00014 + 65 5 H 1S -0.01631 -0.00297 0.00000 -0.01191 -0.00422 + 66 2S -0.01241 -0.00312 0.00000 -0.01501 -0.00317 + 67 3S 0.00081 0.00011 0.00000 -0.00283 0.00007 + 68 4PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 69 4PY 0.00149 0.00014 0.00000 0.00029 0.00034 + 70 4PZ -0.00062 0.00020 0.00000 -0.00047 -0.00003 + 71 5PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 72 5PY 0.00054 0.00009 0.00000 0.00269 0.00013 + 73 5PZ -0.00263 -0.00080 0.00000 -0.00083 -0.00075 + 74 6 H 1S -0.01631 -0.00297 0.00000 0.01191 -0.00422 + 75 2S -0.01241 -0.00312 0.00000 0.01501 -0.00317 + 76 3S 0.00081 0.00011 0.00000 0.00283 0.00007 + 77 4PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 78 4PY -0.00149 -0.00014 0.00000 0.00029 -0.00034 + 79 4PZ -0.00062 0.00020 0.00000 0.00047 -0.00003 + 80 5PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 81 5PY -0.00054 -0.00009 0.00000 0.00269 -0.00013 + 82 5PZ -0.00263 -0.00080 0.00000 0.00083 -0.00075 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00632 + 43 9D+1 0.00000 0.00000 0.00013 + 44 9D-1 0.00000 0.00000 0.00000 0.00975 + 45 9D+2 0.00000 0.00435 0.00000 0.00000 0.00315 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00318 0.00000 -0.01518 -0.00524 + 48 2S 0.00000 -0.00365 0.00000 -0.02478 -0.00478 + 49 3S 0.00000 0.00090 0.00000 -0.00535 0.00067 + 50 4PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 51 4PY 0.00000 0.00041 0.00000 0.00016 0.00053 + 52 4PZ 0.00000 0.00047 0.00000 0.00054 0.00036 + 53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 54 5PY 0.00000 0.00015 0.00000 0.00452 0.00019 + 55 5PZ 0.00000 0.00047 0.00000 0.00180 0.00086 + 56 4 H 1S 0.00000 -0.00318 0.00000 0.01518 -0.00524 + 57 2S 0.00000 -0.00365 0.00000 0.02478 -0.00478 + 58 3S 0.00000 0.00090 0.00000 0.00535 0.00067 + 59 4PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 60 4PY 0.00000 -0.00041 0.00000 0.00016 -0.00053 + 61 4PZ 0.00000 0.00047 0.00000 -0.00054 0.00036 + 62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 63 5PY 0.00000 -0.00015 0.00000 0.00452 -0.00019 + 64 5PZ 0.00000 0.00047 0.00000 -0.00180 0.00086 + 65 5 H 1S 0.00000 0.02250 0.00000 0.03180 0.01529 + 66 2S 0.00000 0.01600 0.00000 0.03595 0.01096 + 67 3S 0.00000 -0.00052 0.00000 0.00627 -0.00047 + 68 4PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 69 4PY 0.00000 -0.00199 0.00000 -0.00092 -0.00138 + 70 4PZ 0.00000 0.00061 0.00000 0.00129 0.00051 + 71 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 72 5PY 0.00000 -0.00070 0.00000 -0.00639 -0.00049 + 73 5PZ 0.00000 0.00361 0.00000 0.00169 0.00241 + 74 6 H 1S 0.00000 0.02250 0.00000 -0.03180 0.01529 + 75 2S 0.00000 0.01600 0.00000 -0.03595 0.01096 + 76 3S 0.00000 -0.00052 0.00000 -0.00627 -0.00047 + 77 4PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 78 4PY 0.00000 0.00199 0.00000 -0.00092 0.00138 + 79 4PZ 0.00000 0.00061 0.00000 -0.00129 0.00051 + 80 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 81 5PY 0.00000 0.00070 0.00000 -0.00639 0.00049 + 82 5PZ 0.00000 0.00361 0.00000 -0.00169 0.00241 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.19764 + 48 2S 0.00000 0.17479 0.17349 + 49 3S 0.00000 0.01769 0.02180 0.00437 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 51 4PY 0.00000 -0.01127 -0.00841 -0.00037 0.00000 + 52 4PZ 0.00000 -0.00731 -0.00620 -0.00069 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 54 5PY 0.00000 -0.02339 -0.02538 -0.00407 0.00000 + 55 5PZ 0.00000 -0.01754 -0.01547 -0.00096 0.00000 + 56 4 H 1S 0.00000 -0.02943 -0.06057 -0.02047 0.00000 + 57 2S 0.00000 -0.06057 -0.09165 -0.02431 0.00000 + 58 3S 0.00000 -0.02047 -0.02431 -0.00407 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 60 4PY 0.00000 0.00390 0.00156 -0.00063 0.00000 + 61 4PZ 0.00000 0.00207 0.00333 0.00083 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 63 5PY 0.00000 -0.01814 -0.02175 -0.00417 0.00000 + 64 5PZ 0.00000 -0.00826 -0.00310 0.00145 0.00000 + 65 5 H 1S 0.00000 -0.01818 -0.06076 -0.01072 0.00000 + 66 2S 0.00000 -0.06076 -0.09774 -0.01732 0.00000 + 67 3S 0.00000 -0.01072 -0.01732 -0.00404 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 69 4PY 0.00000 -0.00051 0.00145 -0.00004 0.00000 + 70 4PZ 0.00000 -0.00138 -0.00319 -0.00040 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 72 5PY 0.00000 0.01032 0.01676 0.00343 0.00000 + 73 5PZ 0.00000 -0.00548 -0.00737 -0.00076 0.00000 + 74 6 H 1S 0.00000 0.02134 0.04850 0.01708 0.00000 + 75 2S 0.00000 0.04850 0.08262 0.02183 0.00000 + 76 3S 0.00000 0.01708 0.02183 0.00383 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 78 4PY 0.00000 -0.00073 -0.00037 0.00056 0.00000 + 79 4PZ 0.00000 -0.00037 0.00071 0.00065 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 81 5PY 0.00000 0.01009 0.01617 0.00364 0.00000 + 82 5PZ 0.00000 0.00502 0.00581 0.00172 0.00000 + 51 52 53 54 55 + 51 4PY 0.00084 + 52 4PZ 0.00045 0.00041 + 53 5PX 0.00000 0.00000 0.00004 + 54 5PY 0.00084 0.00093 0.00000 0.00428 + 55 5PZ 0.00120 0.00045 0.00000 0.00152 0.00251 + 56 4 H 1S -0.00390 0.00207 0.00000 0.01814 -0.00826 + 57 2S -0.00156 0.00333 0.00000 0.02175 -0.00310 + 58 3S 0.00063 0.00083 0.00000 0.00417 0.00145 + 59 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 60 4PY -0.00057 -0.00014 0.00000 0.00036 -0.00100 + 61 4PZ 0.00014 0.00002 0.00000 -0.00075 0.00009 + 62 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 63 5PY 0.00036 0.00075 0.00000 0.00410 0.00071 + 64 5PZ 0.00100 0.00009 0.00000 -0.00071 0.00177 + 65 5 H 1S -0.00051 0.00138 0.00000 0.01032 0.00548 + 66 2S 0.00145 0.00319 0.00000 0.01676 0.00737 + 67 3S -0.00004 0.00040 0.00000 0.00343 0.00076 + 68 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 69 4PY 0.00005 0.00000 0.00000 -0.00013 -0.00025 + 70 4PZ 0.00000 -0.00006 0.00000 0.00040 0.00049 + 71 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 72 5PY -0.00013 -0.00040 0.00000 -0.00301 -0.00122 + 73 5PZ 0.00025 0.00049 0.00000 0.00122 0.00032 + 74 6 H 1S 0.00073 0.00037 0.00000 -0.01009 -0.00502 + 75 2S 0.00037 -0.00071 0.00000 -0.01617 -0.00581 + 76 3S -0.00056 -0.00065 0.00000 -0.00364 -0.00172 + 77 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 78 4PY 0.00007 0.00007 0.00000 -0.00010 -0.00001 + 79 4PZ 0.00007 -0.00008 0.00000 -0.00034 0.00008 + 80 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 81 5PY -0.00010 -0.00034 0.00000 -0.00300 -0.00115 + 82 5PZ -0.00001 0.00008 0.00000 -0.00115 -0.00041 + 56 57 58 59 60 + 56 4 H 1S 0.19764 + 57 2S 0.17479 0.17349 + 58 3S 0.01769 0.02180 0.00437 + 59 4PX 0.00000 0.00000 0.00000 0.00020 + 60 4PY 0.01127 0.00841 0.00037 0.00000 0.00084 + 61 4PZ -0.00731 -0.00620 -0.00069 0.00000 -0.00045 + 62 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 63 5PY 0.02339 0.02538 0.00407 0.00000 0.00084 + 64 5PZ -0.01754 -0.01547 -0.00096 0.00000 -0.00120 + 65 5 H 1S 0.02134 0.04850 0.01708 0.00000 -0.00073 + 66 2S 0.04850 0.08262 0.02183 0.00000 -0.00037 + 67 3S 0.01708 0.02183 0.00383 0.00000 0.00056 + 68 4PX 0.00000 0.00000 0.00000 0.00020 0.00000 + 69 4PY 0.00073 0.00037 -0.00056 0.00000 0.00007 + 70 4PZ -0.00037 0.00071 0.00065 0.00000 -0.00007 + 71 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 72 5PY -0.01009 -0.01617 -0.00364 0.00000 -0.00010 + 73 5PZ 0.00502 0.00581 0.00172 0.00000 0.00001 + 74 6 H 1S -0.01818 -0.06076 -0.01072 0.00000 0.00051 + 75 2S -0.06076 -0.09774 -0.01732 0.00000 -0.00145 + 76 3S -0.01072 -0.01732 -0.00404 0.00000 0.00004 + 77 4PX 0.00000 0.00000 0.00000 0.00020 0.00000 + 78 4PY 0.00051 -0.00145 0.00004 0.00000 0.00005 + 79 4PZ -0.00138 -0.00319 -0.00040 0.00000 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 81 5PY -0.01032 -0.01676 -0.00343 0.00000 -0.00013 + 82 5PZ -0.00548 -0.00737 -0.00076 0.00000 -0.00025 + 61 62 63 64 65 + 61 4PZ 0.00041 + 62 5PX 0.00000 0.00004 + 63 5PY -0.00093 0.00000 0.00428 + 64 5PZ 0.00045 0.00000 -0.00152 0.00251 + 65 5 H 1S 0.00037 0.00000 0.01009 -0.00502 0.19764 + 66 2S -0.00071 0.00000 0.01617 -0.00581 0.17479 + 67 3S -0.00065 0.00000 0.00364 -0.00172 0.01769 + 68 4PX 0.00000 0.00009 0.00000 0.00000 0.00000 + 69 4PY -0.00007 0.00000 -0.00010 0.00001 -0.01127 + 70 4PZ -0.00008 0.00000 0.00034 0.00008 0.00731 + 71 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 72 5PY 0.00034 0.00000 -0.00300 0.00115 -0.02339 + 73 5PZ 0.00008 0.00000 0.00115 -0.00041 0.01754 + 74 6 H 1S 0.00138 0.00000 -0.01032 0.00548 -0.02943 + 75 2S 0.00319 0.00000 -0.01676 0.00737 -0.06057 + 76 3S 0.00040 0.00000 -0.00343 0.00076 -0.02047 + 77 4PX 0.00000 0.00009 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 -0.00013 0.00025 0.00390 + 79 4PZ -0.00006 0.00000 -0.00040 0.00049 -0.00207 + 80 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 81 5PY 0.00040 0.00000 -0.00301 0.00122 -0.01814 + 82 5PZ 0.00049 0.00000 -0.00122 0.00032 0.00826 + 66 67 68 69 70 + 66 2S 0.17349 + 67 3S 0.02180 0.00437 + 68 4PX 0.00000 0.00000 0.00020 + 69 4PY -0.00841 -0.00037 0.00000 0.00084 + 70 4PZ 0.00620 0.00069 0.00000 -0.00045 0.00041 + 71 5PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 72 5PY -0.02538 -0.00407 0.00000 0.00084 -0.00093 + 73 5PZ 0.01547 0.00096 0.00000 -0.00120 0.00045 + 74 6 H 1S -0.06057 -0.02047 0.00000 -0.00390 -0.00207 + 75 2S -0.09165 -0.02431 0.00000 -0.00156 -0.00333 + 76 3S -0.02431 -0.00407 0.00000 0.00063 -0.00083 + 77 4PX 0.00000 0.00000 0.00020 0.00000 0.00000 + 78 4PY 0.00156 -0.00063 0.00000 -0.00057 0.00014 + 79 4PZ -0.00333 -0.00083 0.00000 -0.00014 0.00002 + 80 5PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 81 5PY -0.02175 -0.00417 0.00000 0.00036 -0.00075 + 82 5PZ 0.00310 -0.00145 0.00000 -0.00100 0.00009 + 71 72 73 74 75 + 71 5PX 0.00004 + 72 5PY 0.00000 0.00428 + 73 5PZ 0.00000 -0.00152 0.00251 + 74 6 H 1S 0.00000 0.01814 0.00826 0.19764 + 75 2S 0.00000 0.02175 0.00310 0.17479 0.17349 + 76 3S 0.00000 0.00417 -0.00145 0.01769 0.02180 + 77 4PX 0.00009 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00036 0.00100 0.01127 0.00841 + 79 4PZ 0.00000 0.00075 0.00009 0.00731 0.00620 + 80 5PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00000 0.00410 -0.00071 0.02339 0.02538 + 82 5PZ 0.00000 0.00071 0.00177 0.01754 0.01547 + 76 77 78 79 80 + 76 3S 0.00437 + 77 4PX 0.00000 0.00020 + 78 4PY 0.00037 0.00000 0.00084 + 79 4PZ 0.00069 0.00000 0.00045 0.00041 + 80 5PX 0.00000 0.00009 0.00000 0.00000 0.00004 + 81 5PY 0.00407 0.00000 0.00084 0.00093 0.00000 + 82 5PZ 0.00096 0.00000 0.00120 0.00045 0.00000 + 81 82 + 81 5PY 0.00428 + 82 5PZ 0.00152 0.00251 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06442 + 2 2S -0.02160 0.29088 + 3 3S -0.03360 0.18686 0.26354 + 4 4S 0.00342 -0.06616 -0.15065 0.19839 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.29318 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10620 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00359 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00086 0.00366 -0.00291 0.00000 + 25 2S -0.00086 0.01473 -0.02314 0.04597 0.00000 + 26 3S 0.00366 -0.02314 -0.08298 0.11996 0.00000 + 27 4S -0.00291 0.04597 0.11996 -0.16980 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.03641 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00384 0.04936 0.05676 -0.00691 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.04958 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00411 -0.01207 -0.02319 0.02273 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00283 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00057 0.00996 0.02252 -0.02170 0.00000 + 37 8D 0 -0.00100 0.00596 0.00221 -0.00008 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00693 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00182 -0.01085 -0.01629 0.00292 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00341 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00417 0.05312 0.05514 -0.04604 0.00000 + 48 2S -0.00256 0.04240 0.05837 -0.07531 0.00000 + 49 3S 0.00013 -0.00098 -0.00386 0.00615 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00240 + 51 4PY -0.00078 0.00573 0.00268 -0.00062 0.00000 + 52 4PZ -0.00032 0.00238 0.00119 -0.00017 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00159 + 54 5PY 0.00028 0.00251 0.00198 -0.00103 0.00000 + 55 5PZ -0.00050 0.00535 0.00462 -0.00303 0.00000 + 56 4 H 1S -0.00417 0.05312 0.05514 -0.04604 0.00000 + 57 2S -0.00256 0.04240 0.05837 -0.07531 0.00000 + 58 3S 0.00013 -0.00098 -0.00386 0.00615 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00240 + 60 4PY -0.00078 0.00573 0.00268 -0.00062 0.00000 + 61 4PZ -0.00032 0.00238 0.00119 -0.00017 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00159 + 63 5PY 0.00028 0.00251 0.00198 -0.00103 0.00000 + 64 5PZ -0.00050 0.00535 0.00462 -0.00303 0.00000 + 65 5 H 1S 0.00001 -0.00071 -0.01529 0.02460 0.00000 + 66 2S 0.00075 -0.00870 -0.03809 0.04604 0.00000 + 67 3S -0.00007 0.00145 0.00302 -0.00522 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 + 69 4PY 0.00000 -0.00001 -0.00049 0.00033 0.00000 + 70 4PZ 0.00000 0.00006 -0.00015 0.00031 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00042 + 72 5PY 0.00006 -0.00018 -0.00093 0.00060 0.00000 + 73 5PZ 0.00032 -0.00362 -0.01124 0.00594 0.00000 + 74 6 H 1S 0.00001 -0.00071 -0.01529 0.02460 0.00000 + 75 2S 0.00075 -0.00870 -0.03809 0.04604 0.00000 + 76 3S -0.00007 0.00145 0.00302 -0.00522 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 + 78 4PY 0.00000 -0.00001 -0.00049 0.00033 0.00000 + 79 4PZ 0.00000 0.00006 -0.00015 0.00031 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00042 + 81 5PY 0.00006 -0.00018 -0.00093 0.00060 0.00000 + 82 5PZ 0.00032 -0.00362 -0.01124 0.00594 0.00000 + 6 7 8 9 10 + 6 5PY 0.37716 + 7 5PZ 0.00000 0.41275 + 8 6PX 0.00000 0.00000 0.13657 + 9 6PY 0.04400 0.00000 0.00000 0.01974 + 10 6PZ 0.00000 0.03557 0.00000 0.00000 0.06299 + 11 7PX 0.00000 0.00000 0.00965 0.00000 0.00000 + 12 7PY -0.00865 0.00000 0.00000 -0.00931 0.00000 + 13 7PZ 0.00000 0.00456 0.00000 0.00000 -0.00980 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00384 0.00000 0.00000 0.00411 + 25 2S 0.00000 0.04936 0.00000 0.00000 -0.01207 + 26 3S 0.00000 0.05676 0.00000 0.00000 -0.02319 + 27 4S 0.00000 -0.00691 0.00000 0.00000 0.02273 + 28 5PX 0.00000 0.00000 0.04958 0.00000 0.00000 + 29 5PY 0.00259 0.00000 0.00000 -0.00479 0.00000 + 30 5PZ 0.00000 0.10517 0.00000 0.00000 0.01904 + 31 6PX 0.00000 0.00000 0.08475 0.00000 0.00000 + 32 6PY -0.00479 0.00000 0.00000 -0.00595 0.00000 + 33 6PZ 0.00000 0.01904 0.00000 0.00000 -0.00006 + 34 7PX 0.00000 0.00000 0.00790 0.00000 0.00000 + 35 7PY 0.00533 0.00000 0.00000 0.00664 0.00000 + 36 7PZ 0.00000 0.00114 0.00000 0.00000 -0.00579 + 37 8D 0 0.00000 0.00502 0.00000 0.00000 -0.00060 + 38 8D+1 0.00000 0.00000 0.00382 0.00000 0.00000 + 39 8D-1 0.00704 0.00000 0.00000 0.00169 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00132 0.00000 0.00000 0.00901 + 43 9D+1 0.00000 0.00000 0.00366 0.00000 0.00000 + 44 9D-1 -0.01159 0.00000 0.00000 -0.00711 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.09777 0.03774 0.00000 0.03159 -0.00637 + 48 2S 0.05165 0.01583 0.00000 0.03237 -0.00367 + 49 3S 0.00132 -0.00004 0.00000 0.00155 0.00025 + 50 4PX 0.00000 0.00000 0.00214 0.00000 0.00000 + 51 4PY 0.00230 0.00371 0.00000 -0.00014 -0.00045 + 52 4PZ 0.00346 0.00009 0.00000 0.00038 0.00081 + 53 5PX 0.00000 0.00000 0.00257 0.00000 0.00000 + 54 5PY -0.00490 0.00072 0.00000 -0.00520 -0.00017 + 55 5PZ 0.00141 -0.00804 0.00000 0.00064 0.00063 + 56 4 H 1S 0.09777 0.03774 0.00000 0.03159 -0.00637 + 57 2S 0.05165 0.01583 0.00000 0.03237 -0.00367 + 58 3S 0.00132 -0.00004 0.00000 0.00155 0.00025 + 59 4PX 0.00000 0.00000 0.00214 0.00000 0.00000 + 60 4PY 0.00230 0.00371 0.00000 -0.00014 -0.00045 + 61 4PZ 0.00346 0.00009 0.00000 0.00038 0.00081 + 62 5PX 0.00000 0.00000 0.00257 0.00000 0.00000 + 63 5PY -0.00490 0.00072 0.00000 -0.00520 -0.00017 + 64 5PZ 0.00141 -0.00804 0.00000 0.00064 0.00063 + 65 5 H 1S -0.00026 -0.00147 0.00000 -0.00273 -0.01980 + 66 2S -0.00581 -0.00463 0.00000 -0.00866 -0.02663 + 67 3S -0.00063 -0.00023 0.00000 -0.00093 0.00047 + 68 4PX 0.00000 0.00000 0.00049 0.00000 0.00000 + 69 4PY 0.00001 -0.00001 0.00000 0.00000 -0.00065 + 70 4PZ 0.00000 0.00028 0.00000 -0.00008 -0.00005 + 71 5PX 0.00000 0.00000 0.00109 0.00000 0.00000 + 72 5PY 0.00052 -0.00012 0.00000 0.00135 -0.00069 + 73 5PZ -0.00143 -0.00226 0.00000 -0.00097 -0.00410 + 74 6 H 1S -0.00026 -0.00147 0.00000 -0.00273 -0.01980 + 75 2S -0.00581 -0.00463 0.00000 -0.00866 -0.02663 + 76 3S -0.00063 -0.00023 0.00000 -0.00093 0.00047 + 77 4PX 0.00000 0.00000 0.00049 0.00000 0.00000 + 78 4PY 0.00001 -0.00001 0.00000 0.00000 -0.00065 + 79 4PZ 0.00000 0.00028 0.00000 -0.00008 -0.00005 + 80 5PX 0.00000 0.00000 0.00109 0.00000 0.00000 + 81 5PY 0.00052 -0.00012 0.00000 0.00135 -0.00069 + 82 5PZ -0.00143 -0.00226 0.00000 -0.00097 -0.00410 + 11 12 13 14 15 + 11 7PX 0.00190 + 12 7PY 0.00000 0.01458 + 13 7PZ 0.00000 0.00000 0.01098 + 14 8D 0 0.00000 0.00000 0.00000 0.00171 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00195 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00115 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00036 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.00057 -0.00100 0.00000 + 25 2S 0.00000 0.00000 0.00996 0.00596 0.00000 + 26 3S 0.00000 0.00000 0.02252 0.00221 0.00000 + 27 4S 0.00000 0.00000 -0.02170 -0.00008 0.00000 + 28 5PX 0.00283 0.00000 0.00000 0.00000 0.00693 + 29 5PY 0.00000 0.00533 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00114 0.00502 0.00000 + 31 6PX 0.00790 0.00000 0.00000 0.00000 0.00382 + 32 6PY 0.00000 0.00664 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00579 -0.00060 0.00000 + 34 7PX 0.00167 0.00000 0.00000 0.00000 0.00007 + 35 7PY 0.00000 -0.01250 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00706 0.00003 0.00000 + 37 8D 0 0.00000 0.00000 0.00003 0.00009 0.00000 + 38 8D+1 0.00007 0.00000 0.00000 0.00000 0.00085 + 39 8D-1 0.00000 -0.00027 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00161 0.00000 0.00000 + 43 9D+1 0.00014 0.00000 0.00000 0.00000 0.00008 + 44 9D-1 0.00000 0.00298 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00983 0.00416 0.00019 0.00000 + 48 2S 0.00000 -0.02213 0.00576 0.00004 0.00000 + 49 3S 0.00000 -0.00300 -0.00027 0.00000 0.00000 + 50 4PX 0.00010 0.00000 0.00000 0.00000 -0.00021 + 51 4PY 0.00000 0.00010 0.00005 -0.00005 0.00000 + 52 4PZ 0.00000 -0.00003 -0.00013 -0.00012 0.00000 + 53 5PX 0.00023 0.00000 0.00000 0.00000 -0.00005 + 54 5PY 0.00000 0.00477 0.00007 -0.00002 0.00000 + 55 5PZ 0.00000 -0.00021 -0.00269 0.00023 0.00000 + 56 4 H 1S 0.00000 -0.00983 0.00416 0.00019 0.00000 + 57 2S 0.00000 -0.02213 0.00576 0.00004 0.00000 + 58 3S 0.00000 -0.00300 -0.00027 0.00000 0.00000 + 59 4PX 0.00010 0.00000 0.00000 0.00000 -0.00021 + 60 4PY 0.00000 0.00010 0.00005 -0.00005 0.00000 + 61 4PZ 0.00000 -0.00003 -0.00013 -0.00012 0.00000 + 62 5PX 0.00023 0.00000 0.00000 0.00000 -0.00005 + 63 5PY 0.00000 0.00477 0.00007 -0.00002 0.00000 + 64 5PZ 0.00000 -0.00021 -0.00269 0.00023 0.00000 + 65 5 H 1S 0.00000 0.00522 0.00742 0.00007 0.00000 + 66 2S 0.00000 0.01400 0.01133 -0.00003 0.00000 + 67 3S 0.00000 0.00235 -0.00078 0.00000 0.00000 + 68 4PX 0.00006 0.00000 0.00000 0.00000 0.00002 + 69 4PY 0.00000 -0.00005 0.00009 0.00002 0.00000 + 70 4PZ 0.00000 0.00005 0.00000 0.00004 0.00000 + 71 5PX 0.00016 0.00000 0.00000 0.00000 0.00004 + 72 5PY 0.00000 -0.00301 0.00014 0.00001 0.00000 + 73 5PZ 0.00000 0.00049 -0.00031 -0.00001 0.00000 + 74 6 H 1S 0.00000 0.00522 0.00742 0.00007 0.00000 + 75 2S 0.00000 0.01400 0.01133 -0.00003 0.00000 + 76 3S 0.00000 0.00235 -0.00078 0.00000 0.00000 + 77 4PX 0.00006 0.00000 0.00000 0.00000 0.00002 + 78 4PY 0.00000 -0.00005 0.00009 0.00002 0.00000 + 79 4PZ 0.00000 0.00005 0.00000 0.00004 0.00000 + 80 5PX 0.00016 0.00000 0.00000 0.00000 0.00004 + 81 5PY 0.00000 -0.00301 0.00014 0.00001 0.00000 + 82 5PZ 0.00000 0.00049 -0.00031 -0.00001 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00384 + 17 8D+2 0.00000 0.00057 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.01264 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00027 + 21 9D-1 -0.00412 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00078 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00182 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.01085 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.01629 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00292 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00341 + 29 5PY 0.00704 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00132 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00366 + 32 6PY 0.00169 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00901 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00014 + 35 7PY -0.00027 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00161 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00008 + 39 8D-1 -0.00166 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00004 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00007 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 44 9D-1 0.00091 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00009 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00751 0.00213 0.00000 -0.00144 0.00000 + 48 2S 0.00183 0.00031 0.00000 -0.00056 0.00000 + 49 3S 0.00002 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 51 4PY 0.00012 -0.00001 0.00000 0.00069 0.00000 + 52 4PZ -0.00009 0.00002 0.00000 -0.00030 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 54 5PY -0.00021 -0.00003 0.00000 0.00037 0.00000 + 55 5PZ -0.00023 0.00006 0.00000 -0.00256 0.00000 + 56 4 H 1S 0.00751 0.00213 0.00000 -0.00144 0.00000 + 57 2S 0.00183 0.00031 0.00000 -0.00056 0.00000 + 58 3S 0.00002 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 60 4PY 0.00012 -0.00001 0.00000 0.00069 0.00000 + 61 4PZ -0.00009 0.00002 0.00000 -0.00030 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 63 5PY -0.00021 -0.00003 0.00000 0.00037 0.00000 + 64 5PZ -0.00023 0.00006 0.00000 -0.00256 0.00000 + 65 5 H 1S 0.00097 0.00001 0.00000 -0.00175 0.00000 + 66 2S 0.00177 0.00001 0.00000 -0.00196 0.00000 + 67 3S 0.00004 0.00000 0.00000 0.00008 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 69 4PY 0.00001 0.00000 0.00000 -0.00014 0.00000 + 70 4PZ 0.00006 0.00000 0.00000 -0.00007 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 72 5PY -0.00017 0.00000 0.00000 -0.00009 0.00000 + 73 5PZ 0.00016 0.00001 0.00000 0.00008 0.00000 + 74 6 H 1S 0.00097 0.00001 0.00000 -0.00175 0.00000 + 75 2S 0.00177 0.00001 0.00000 -0.00196 0.00000 + 76 3S 0.00004 0.00000 0.00000 0.00008 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 78 4PY 0.00001 0.00000 0.00000 -0.00014 0.00000 + 79 4PZ 0.00006 0.00000 0.00000 -0.00007 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 81 5PY -0.00017 0.00000 0.00000 -0.00009 0.00000 + 82 5PZ 0.00016 0.00001 0.00000 0.00008 0.00000 + 21 22 23 24 25 + 21 9D-1 0.01950 + 22 9D+2 0.00000 0.00630 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 2.06442 + 25 2S 0.00000 0.00000 0.00000 -0.02160 0.29088 + 26 3S 0.00000 0.00000 0.00000 -0.03360 0.18686 + 27 4S 0.00000 0.00000 0.00000 0.00342 -0.06616 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.01159 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00711 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00298 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00091 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00009 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00042 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00244 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.01976 -0.00762 0.00000 0.00001 -0.00071 + 48 2S -0.01224 -0.00299 0.00000 0.00075 -0.00870 + 49 3S -0.00022 0.00001 0.00000 -0.00007 0.00145 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00009 0.00056 0.00000 0.00000 -0.00001 + 52 4PZ 0.00059 -0.00008 0.00000 0.00000 0.00006 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00214 0.00037 0.00000 0.00006 -0.00018 + 55 5PZ 0.00134 -0.00032 0.00000 0.00032 -0.00362 + 56 4 H 1S -0.01976 -0.00762 0.00000 0.00001 -0.00071 + 57 2S -0.01224 -0.00299 0.00000 0.00075 -0.00870 + 58 3S -0.00022 0.00001 0.00000 -0.00007 0.00145 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00009 0.00056 0.00000 0.00000 -0.00001 + 61 4PZ 0.00059 -0.00008 0.00000 0.00000 0.00006 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00214 0.00037 0.00000 0.00006 -0.00018 + 64 5PZ 0.00134 -0.00032 0.00000 0.00032 -0.00362 + 65 5 H 1S -0.00795 0.00067 0.00000 -0.00417 0.05312 + 66 2S -0.01264 0.00059 0.00000 -0.00256 0.04240 + 67 3S -0.00047 -0.00001 0.00000 0.00013 -0.00098 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PY 0.00001 -0.00005 0.00000 -0.00078 0.00573 + 70 4PZ -0.00018 0.00004 0.00000 -0.00032 0.00238 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 5PY 0.00212 -0.00006 0.00000 0.00028 0.00251 + 73 5PZ -0.00065 0.00016 0.00000 -0.00050 0.00535 + 74 6 H 1S -0.00795 0.00067 0.00000 -0.00417 0.05312 + 75 2S -0.01264 0.00059 0.00000 -0.00256 0.04240 + 76 3S -0.00047 -0.00001 0.00000 0.00013 -0.00098 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00001 -0.00005 0.00000 -0.00078 0.00573 + 79 4PZ -0.00018 0.00004 0.00000 -0.00032 0.00238 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00212 -0.00006 0.00000 0.00028 0.00251 + 82 5PZ -0.00065 0.00016 0.00000 -0.00050 0.00535 + 26 27 28 29 30 + 26 3S 0.26354 + 27 4S -0.15065 0.19839 + 28 5PX 0.00000 0.00000 0.29318 + 29 5PY 0.00000 0.00000 0.00000 0.37716 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.41275 + 31 6PX 0.00000 0.00000 0.10620 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.04400 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.03557 + 34 7PX 0.00000 0.00000 0.00359 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.00865 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00456 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.01529 0.02460 0.00000 -0.00026 -0.00147 + 48 2S -0.03809 0.04604 0.00000 -0.00581 -0.00463 + 49 3S 0.00302 -0.00522 0.00000 -0.00063 -0.00023 + 50 4PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 51 4PY -0.00049 0.00033 0.00000 0.00001 -0.00001 + 52 4PZ -0.00015 0.00031 0.00000 0.00000 0.00028 + 53 5PX 0.00000 0.00000 0.00042 0.00000 0.00000 + 54 5PY -0.00093 0.00060 0.00000 0.00052 -0.00012 + 55 5PZ -0.01124 0.00594 0.00000 -0.00143 -0.00226 + 56 4 H 1S -0.01529 0.02460 0.00000 -0.00026 -0.00147 + 57 2S -0.03809 0.04604 0.00000 -0.00581 -0.00463 + 58 3S 0.00302 -0.00522 0.00000 -0.00063 -0.00023 + 59 4PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 60 4PY -0.00049 0.00033 0.00000 0.00001 -0.00001 + 61 4PZ -0.00015 0.00031 0.00000 0.00000 0.00028 + 62 5PX 0.00000 0.00000 0.00042 0.00000 0.00000 + 63 5PY -0.00093 0.00060 0.00000 0.00052 -0.00012 + 64 5PZ -0.01124 0.00594 0.00000 -0.00143 -0.00226 + 65 5 H 1S 0.05514 -0.04604 0.00000 0.09777 0.03774 + 66 2S 0.05837 -0.07531 0.00000 0.05165 0.01583 + 67 3S -0.00386 0.00615 0.00000 0.00132 -0.00004 + 68 4PX 0.00000 0.00000 0.00240 0.00000 0.00000 + 69 4PY 0.00268 -0.00062 0.00000 0.00230 0.00371 + 70 4PZ 0.00119 -0.00017 0.00000 0.00346 0.00009 + 71 5PX 0.00000 0.00000 0.00159 0.00000 0.00000 + 72 5PY 0.00198 -0.00103 0.00000 -0.00490 0.00072 + 73 5PZ 0.00462 -0.00303 0.00000 0.00141 -0.00804 + 74 6 H 1S 0.05514 -0.04604 0.00000 0.09777 0.03774 + 75 2S 0.05837 -0.07531 0.00000 0.05165 0.01583 + 76 3S -0.00386 0.00615 0.00000 0.00132 -0.00004 + 77 4PX 0.00000 0.00000 0.00240 0.00000 0.00000 + 78 4PY 0.00268 -0.00062 0.00000 0.00230 0.00371 + 79 4PZ 0.00119 -0.00017 0.00000 0.00346 0.00009 + 80 5PX 0.00000 0.00000 0.00159 0.00000 0.00000 + 81 5PY 0.00198 -0.00103 0.00000 -0.00490 0.00072 + 82 5PZ 0.00462 -0.00303 0.00000 0.00141 -0.00804 + 31 32 33 34 35 + 31 6PX 0.13657 + 32 6PY 0.00000 0.01974 + 33 6PZ 0.00000 0.00000 0.06299 + 34 7PX 0.00965 0.00000 0.00000 0.00190 + 35 7PY 0.00000 -0.00931 0.00000 0.00000 0.01458 + 36 7PZ 0.00000 0.00000 -0.00980 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00273 -0.01980 0.00000 0.00522 + 48 2S 0.00000 -0.00866 -0.02663 0.00000 0.01400 + 49 3S 0.00000 -0.00093 0.00047 0.00000 0.00235 + 50 4PX 0.00049 0.00000 0.00000 0.00006 0.00000 + 51 4PY 0.00000 0.00000 -0.00065 0.00000 -0.00005 + 52 4PZ 0.00000 -0.00008 -0.00005 0.00000 0.00005 + 53 5PX 0.00109 0.00000 0.00000 0.00016 0.00000 + 54 5PY 0.00000 0.00135 -0.00069 0.00000 -0.00301 + 55 5PZ 0.00000 -0.00097 -0.00410 0.00000 0.00049 + 56 4 H 1S 0.00000 -0.00273 -0.01980 0.00000 0.00522 + 57 2S 0.00000 -0.00866 -0.02663 0.00000 0.01400 + 58 3S 0.00000 -0.00093 0.00047 0.00000 0.00235 + 59 4PX 0.00049 0.00000 0.00000 0.00006 0.00000 + 60 4PY 0.00000 0.00000 -0.00065 0.00000 -0.00005 + 61 4PZ 0.00000 -0.00008 -0.00005 0.00000 0.00005 + 62 5PX 0.00109 0.00000 0.00000 0.00016 0.00000 + 63 5PY 0.00000 0.00135 -0.00069 0.00000 -0.00301 + 64 5PZ 0.00000 -0.00097 -0.00410 0.00000 0.00049 + 65 5 H 1S 0.00000 0.03159 -0.00637 0.00000 -0.00983 + 66 2S 0.00000 0.03237 -0.00367 0.00000 -0.02213 + 67 3S 0.00000 0.00155 0.00025 0.00000 -0.00300 + 68 4PX 0.00214 0.00000 0.00000 0.00010 0.00000 + 69 4PY 0.00000 -0.00014 -0.00045 0.00000 0.00010 + 70 4PZ 0.00000 0.00038 0.00081 0.00000 -0.00003 + 71 5PX 0.00257 0.00000 0.00000 0.00023 0.00000 + 72 5PY 0.00000 -0.00520 -0.00017 0.00000 0.00477 + 73 5PZ 0.00000 0.00064 0.00063 0.00000 -0.00021 + 74 6 H 1S 0.00000 0.03159 -0.00637 0.00000 -0.00983 + 75 2S 0.00000 0.03237 -0.00367 0.00000 -0.02213 + 76 3S 0.00000 0.00155 0.00025 0.00000 -0.00300 + 77 4PX 0.00214 0.00000 0.00000 0.00010 0.00000 + 78 4PY 0.00000 -0.00014 -0.00045 0.00000 0.00010 + 79 4PZ 0.00000 0.00038 0.00081 0.00000 -0.00003 + 80 5PX 0.00257 0.00000 0.00000 0.00023 0.00000 + 81 5PY 0.00000 -0.00520 -0.00017 0.00000 0.00477 + 82 5PZ 0.00000 0.00064 0.00063 0.00000 -0.00021 + 36 37 38 39 40 + 36 7PZ 0.01098 + 37 8D 0 0.00000 0.00171 + 38 8D+1 0.00000 0.00000 0.00195 + 39 8D-1 0.00000 0.00000 0.00000 0.00384 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00057 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00115 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00036 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00412 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00078 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00742 0.00007 0.00000 0.00097 0.00001 + 48 2S 0.01133 -0.00003 0.00000 0.00177 0.00001 + 49 3S -0.00078 0.00000 0.00000 0.00004 0.00000 + 50 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 4PY 0.00009 0.00002 0.00000 0.00001 0.00000 + 52 4PZ 0.00000 0.00004 0.00000 0.00006 0.00000 + 53 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 54 5PY 0.00014 0.00001 0.00000 -0.00017 0.00000 + 55 5PZ -0.00031 -0.00001 0.00000 0.00016 0.00001 + 56 4 H 1S 0.00742 0.00007 0.00000 0.00097 0.00001 + 57 2S 0.01133 -0.00003 0.00000 0.00177 0.00001 + 58 3S -0.00078 0.00000 0.00000 0.00004 0.00000 + 59 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 60 4PY 0.00009 0.00002 0.00000 0.00001 0.00000 + 61 4PZ 0.00000 0.00004 0.00000 0.00006 0.00000 + 62 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 63 5PY 0.00014 0.00001 0.00000 -0.00017 0.00000 + 64 5PZ -0.00031 -0.00001 0.00000 0.00016 0.00001 + 65 5 H 1S 0.00416 0.00019 0.00000 0.00751 0.00213 + 66 2S 0.00576 0.00004 0.00000 0.00183 0.00031 + 67 3S -0.00027 0.00000 0.00000 0.00002 0.00000 + 68 4PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 69 4PY 0.00005 -0.00005 0.00000 0.00012 -0.00001 + 70 4PZ -0.00013 -0.00012 0.00000 -0.00009 0.00002 + 71 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 72 5PY 0.00007 -0.00002 0.00000 -0.00021 -0.00003 + 73 5PZ -0.00269 0.00023 0.00000 -0.00023 0.00006 + 74 6 H 1S 0.00416 0.00019 0.00000 0.00751 0.00213 + 75 2S 0.00576 0.00004 0.00000 0.00183 0.00031 + 76 3S -0.00027 0.00000 0.00000 0.00002 0.00000 + 77 4PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 78 4PY 0.00005 -0.00005 0.00000 0.00012 -0.00001 + 79 4PZ -0.00013 -0.00012 0.00000 -0.00009 0.00002 + 80 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 81 5PY 0.00007 -0.00002 0.00000 -0.00021 -0.00003 + 82 5PZ -0.00269 0.00023 0.00000 -0.00023 0.00006 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.01264 + 43 9D+1 0.00000 0.00000 0.00027 + 44 9D-1 0.00000 0.00000 0.00000 0.01950 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00630 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00175 0.00000 -0.00795 0.00067 + 48 2S 0.00000 -0.00196 0.00000 -0.01264 0.00059 + 49 3S 0.00000 0.00008 0.00000 -0.00047 -0.00001 + 50 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 51 4PY 0.00000 -0.00014 0.00000 0.00001 -0.00005 + 52 4PZ 0.00000 -0.00007 0.00000 -0.00018 0.00004 + 53 5PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 54 5PY 0.00000 -0.00009 0.00000 0.00212 -0.00006 + 55 5PZ 0.00000 0.00008 0.00000 -0.00065 0.00016 + 56 4 H 1S 0.00000 -0.00175 0.00000 -0.00795 0.00067 + 57 2S 0.00000 -0.00196 0.00000 -0.01264 0.00059 + 58 3S 0.00000 0.00008 0.00000 -0.00047 -0.00001 + 59 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 60 4PY 0.00000 -0.00014 0.00000 0.00001 -0.00005 + 61 4PZ 0.00000 -0.00007 0.00000 -0.00018 0.00004 + 62 5PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 63 5PY 0.00000 -0.00009 0.00000 0.00212 -0.00006 + 64 5PZ 0.00000 0.00008 0.00000 -0.00065 0.00016 + 65 5 H 1S 0.00000 -0.00144 0.00000 -0.01976 -0.00762 + 66 2S 0.00000 -0.00056 0.00000 -0.01224 -0.00299 + 67 3S 0.00000 0.00000 0.00000 -0.00022 0.00001 + 68 4PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 69 4PY 0.00000 0.00069 0.00000 0.00009 0.00056 + 70 4PZ 0.00000 -0.00030 0.00000 0.00059 -0.00008 + 71 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 72 5PY 0.00000 0.00037 0.00000 0.00214 0.00037 + 73 5PZ 0.00000 -0.00256 0.00000 0.00134 -0.00032 + 74 6 H 1S 0.00000 -0.00144 0.00000 -0.01976 -0.00762 + 75 2S 0.00000 -0.00056 0.00000 -0.01224 -0.00299 + 76 3S 0.00000 0.00000 0.00000 -0.00022 0.00001 + 77 4PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 78 4PY 0.00000 0.00069 0.00000 0.00009 0.00056 + 79 4PZ 0.00000 -0.00030 0.00000 0.00059 -0.00008 + 80 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 81 5PY 0.00000 0.00037 0.00000 0.00214 0.00037 + 82 5PZ 0.00000 -0.00256 0.00000 0.00134 -0.00032 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.39528 + 48 2S 0.00000 0.23942 0.34699 + 49 3S 0.00000 0.01074 0.03085 0.00874 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00039 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 -0.00283 -0.02537 -0.00885 0.00000 + 57 2S 0.00000 -0.02537 -0.08749 -0.02574 0.00000 + 58 3S 0.00000 -0.00885 -0.02574 -0.00681 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00049 0.00044 -0.00005 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 63 5PY 0.00000 -0.01420 -0.02379 -0.00186 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00000 -0.00019 -0.00982 -0.00352 0.00000 + 66 2S 0.00000 -0.00982 -0.05140 -0.01452 0.00000 + 67 3S 0.00000 -0.00352 -0.01452 -0.00584 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 4PZ 0.00000 -0.00002 -0.00044 -0.00003 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 72 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 5PZ 0.00000 -0.00198 -0.00572 -0.00036 0.00000 + 74 6 H 1S 0.00000 0.00001 0.00242 0.00400 0.00000 + 75 2S 0.00000 0.00242 0.02074 0.01369 0.00000 + 76 3S 0.00000 0.00400 0.01369 0.00462 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 -0.00001 0.00002 0.00000 + 79 4PZ 0.00000 0.00000 0.00003 0.00004 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00000 0.00072 0.00422 0.00095 0.00000 + 82 5PZ 0.00000 0.00048 0.00204 0.00060 0.00000 + 51 52 53 54 55 + 51 4PY 0.00168 + 52 4PZ 0.00000 0.00082 + 53 5PX 0.00000 0.00000 0.00009 + 54 5PY 0.00078 0.00000 0.00000 0.00856 + 55 5PZ 0.00000 0.00042 0.00000 0.00000 0.00501 + 56 4 H 1S 0.00049 0.00000 0.00000 -0.01420 0.00000 + 57 2S 0.00044 0.00000 0.00000 -0.02379 0.00000 + 58 3S -0.00005 0.00000 0.00000 -0.00186 0.00000 + 59 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 60 4PY 0.00011 0.00000 0.00000 -0.00015 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 62 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 63 5PY -0.00015 0.00000 0.00000 -0.00248 0.00000 + 64 5PZ 0.00000 0.00002 0.00000 0.00000 0.00151 + 65 5 H 1S 0.00000 -0.00002 0.00000 0.00000 -0.00198 + 66 2S 0.00000 -0.00044 0.00000 0.00000 -0.00572 + 67 3S 0.00000 -0.00003 0.00000 0.00000 -0.00036 + 68 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 69 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 + 71 5PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 72 5PY -0.00001 0.00000 0.00000 -0.00128 0.00000 + 73 5PZ 0.00000 -0.00014 0.00000 0.00000 -0.00028 + 74 6 H 1S 0.00000 0.00000 0.00000 0.00072 0.00048 + 75 2S -0.00001 0.00003 0.00000 0.00422 0.00204 + 76 3S 0.00002 0.00004 0.00000 0.00095 0.00060 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 4PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 + 80 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 81 5PY 0.00000 0.00002 0.00000 0.00039 0.00048 + 82 5PZ 0.00000 -0.00001 0.00000 0.00048 0.00016 + 56 57 58 59 60 + 56 4 H 1S 0.39528 + 57 2S 0.23942 0.34699 + 58 3S 0.01074 0.03085 0.00874 + 59 4PX 0.00000 0.00000 0.00000 0.00039 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00168 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00078 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00001 0.00242 0.00400 0.00000 0.00000 + 66 2S 0.00242 0.02074 0.01369 0.00000 -0.00001 + 67 3S 0.00400 0.01369 0.00462 0.00000 0.00002 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PY 0.00000 -0.00001 0.00002 0.00000 0.00000 + 70 4PZ 0.00000 0.00003 0.00004 0.00000 0.00000 + 71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 5PY 0.00072 0.00422 0.00095 0.00000 0.00000 + 73 5PZ 0.00048 0.00204 0.00060 0.00000 0.00000 + 74 6 H 1S -0.00019 -0.00982 -0.00352 0.00000 0.00000 + 75 2S -0.00982 -0.05140 -0.01452 0.00000 0.00000 + 76 3S -0.00352 -0.01452 -0.00584 0.00000 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 4PZ -0.00002 -0.00044 -0.00003 0.00000 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 81 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 82 5PZ -0.00198 -0.00572 -0.00036 0.00000 0.00000 + 61 62 63 64 65 + 61 4PZ 0.00082 + 62 5PX 0.00000 0.00009 + 63 5PY 0.00000 0.00000 0.00856 + 64 5PZ 0.00042 0.00000 0.00000 0.00501 + 65 5 H 1S 0.00000 0.00000 0.00072 0.00048 0.39528 + 66 2S 0.00003 0.00000 0.00422 0.00204 0.23942 + 67 3S 0.00004 0.00000 0.00095 0.00060 0.01074 + 68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 4PZ 0.00000 0.00000 0.00002 -0.00001 0.00000 + 71 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 72 5PY 0.00002 0.00000 0.00039 0.00048 0.00000 + 73 5PZ -0.00001 0.00000 0.00048 0.00016 0.00000 + 74 6 H 1S -0.00002 0.00000 0.00000 -0.00198 -0.00283 + 75 2S -0.00044 0.00000 0.00000 -0.00572 -0.02537 + 76 3S -0.00003 0.00000 0.00000 -0.00036 -0.00885 + 77 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 -0.00001 0.00000 0.00049 + 79 4PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 + 80 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 81 5PY 0.00000 0.00000 -0.00128 0.00000 -0.01420 + 82 5PZ -0.00014 0.00000 0.00000 -0.00028 0.00000 + 66 67 68 69 70 + 66 2S 0.34699 + 67 3S 0.03085 0.00874 + 68 4PX 0.00000 0.00000 0.00039 + 69 4PY 0.00000 0.00000 0.00000 0.00168 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00082 + 71 5PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 72 5PY 0.00000 0.00000 0.00000 0.00078 0.00000 + 73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00042 + 74 6 H 1S -0.02537 -0.00885 0.00000 0.00049 0.00000 + 75 2S -0.08749 -0.02574 0.00000 0.00044 0.00000 + 76 3S -0.02574 -0.00681 0.00000 -0.00005 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00044 -0.00005 0.00000 0.00011 0.00000 + 79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 5PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 81 5PY -0.02379 -0.00186 0.00000 -0.00015 0.00000 + 82 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 71 72 73 74 75 + 71 5PX 0.00009 + 72 5PY 0.00000 0.00856 + 73 5PZ 0.00000 0.00000 0.00501 + 74 6 H 1S 0.00000 -0.01420 0.00000 0.39528 + 75 2S 0.00000 -0.02379 0.00000 0.23942 0.34699 + 76 3S 0.00000 -0.00186 0.00000 0.01074 0.03085 + 77 4PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 -0.00015 0.00000 0.00000 0.00000 + 79 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 80 5PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00000 -0.00248 0.00000 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 0.00151 0.00000 0.00000 + 76 77 78 79 80 + 76 3S 0.00874 + 77 4PX 0.00000 0.00039 + 78 4PY 0.00000 0.00000 0.00168 + 79 4PZ 0.00000 0.00000 0.00000 0.00082 + 80 5PX 0.00000 0.00009 0.00000 0.00000 0.00009 + 81 5PY 0.00000 0.00000 0.00078 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 0.00000 0.00042 0.00000 + 81 82 + 81 5PY 0.00856 + 82 5PZ 0.00000 0.00501 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99935 0.99967 0.99967 0.00000 + 2 2S 0.66666 0.33333 0.33333 0.00000 + 3 3S 0.43957 0.21979 0.21979 0.00000 + 4 4S -0.11974 -0.05987 -0.05987 0.00000 + 5 5PX 0.51106 0.25553 0.25553 0.00000 + 6 5PY 0.70188 0.35094 0.35094 0.00000 + 7 5PZ 0.76312 0.38156 0.38156 0.00000 + 8 6PX 0.41471 0.20736 0.20736 0.00000 + 9 6PY 0.14324 0.07162 0.07162 0.00000 + 10 6PZ -0.01889 -0.00945 -0.00945 0.00000 + 11 7PX 0.02884 0.01442 0.01442 0.00000 + 12 7PY -0.02369 -0.01185 -0.01185 0.00000 + 13 7PZ 0.06647 0.03324 0.03324 0.00000 + 14 8D 0 0.01291 0.00646 0.00646 0.00000 + 15 8D+1 0.01367 0.00684 0.00684 0.00000 + 16 8D-1 0.03098 0.01549 0.01549 0.00000 + 17 8D+2 0.00490 0.00245 0.00245 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01756 -0.00878 -0.00878 0.00000 + 20 9D+1 0.00793 0.00396 0.00396 0.00000 + 21 9D-1 -0.09464 -0.04732 -0.04732 0.00000 + 22 9D+2 -0.01428 -0.00714 -0.00714 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 1.99935 0.99967 0.99967 0.00000 + 25 2S 0.66666 0.33333 0.33333 0.00000 + 26 3S 0.43957 0.21979 0.21979 0.00000 + 27 4S -0.11974 -0.05987 -0.05987 0.00000 + 28 5PX 0.51106 0.25553 0.25553 0.00000 + 29 5PY 0.70188 0.35094 0.35094 0.00000 + 30 5PZ 0.76312 0.38156 0.38156 0.00000 + 31 6PX 0.41471 0.20736 0.20736 0.00000 + 32 6PY 0.14324 0.07162 0.07162 0.00000 + 33 6PZ -0.01889 -0.00945 -0.00945 0.00000 + 34 7PX 0.02884 0.01442 0.01442 0.00000 + 35 7PY -0.02369 -0.01185 -0.01185 0.00000 + 36 7PZ 0.06647 0.03324 0.03324 0.00000 + 37 8D 0 0.01291 0.00646 0.00646 0.00000 + 38 8D+1 0.01367 0.00684 0.00684 0.00000 + 39 8D-1 0.03098 0.01549 0.01549 0.00000 + 40 8D+2 0.00490 0.00245 0.00245 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.01756 -0.00878 -0.00878 0.00000 + 43 9D+1 0.00793 0.00396 0.00396 0.00000 + 44 9D-1 -0.09464 -0.04732 -0.04732 0.00000 + 45 9D+2 -0.01428 -0.00714 -0.00714 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.76993 0.38496 0.38496 0.00000 + 48 2S 0.47300 0.23650 0.23650 0.00000 + 49 3S 0.00678 0.00339 0.00339 0.00000 + 50 4PX 0.00555 0.00278 0.00278 0.00000 + 51 4PY 0.01638 0.00819 0.00819 0.00000 + 52 4PZ 0.00869 0.00435 0.00435 0.00000 + 53 5PX 0.00634 0.00317 0.00317 0.00000 + 54 5PY -0.02642 -0.01321 -0.01321 0.00000 + 55 5PZ -0.01850 -0.00925 -0.00925 0.00000 + 56 4 H 1S 0.76993 0.38496 0.38496 0.00000 + 57 2S 0.47300 0.23650 0.23650 0.00000 + 58 3S 0.00678 0.00339 0.00339 0.00000 + 59 4PX 0.00555 0.00278 0.00278 0.00000 + 60 4PY 0.01638 0.00819 0.00819 0.00000 + 61 4PZ 0.00869 0.00435 0.00435 0.00000 + 62 5PX 0.00634 0.00317 0.00317 0.00000 + 63 5PY -0.02642 -0.01321 -0.01321 0.00000 + 64 5PZ -0.01850 -0.00925 -0.00925 0.00000 + 65 5 H 1S 0.76993 0.38496 0.38496 0.00000 + 66 2S 0.47300 0.23650 0.23650 0.00000 + 67 3S 0.00678 0.00339 0.00339 0.00000 + 68 4PX 0.00555 0.00278 0.00278 0.00000 + 69 4PY 0.01638 0.00819 0.00819 0.00000 + 70 4PZ 0.00869 0.00435 0.00435 0.00000 + 71 5PX 0.00634 0.00317 0.00317 0.00000 + 72 5PY -0.02642 -0.01321 -0.01321 0.00000 + 73 5PZ -0.01850 -0.00925 -0.00925 0.00000 + 74 6 H 1S 0.76993 0.38496 0.38496 0.00000 + 75 2S 0.47300 0.23650 0.23650 0.00000 + 76 3S 0.00678 0.00339 0.00339 0.00000 + 77 4PX 0.00555 0.00278 0.00278 0.00000 + 78 4PY 0.01638 0.00819 0.00819 0.00000 + 79 4PZ 0.00869 0.00435 0.00435 0.00000 + 80 5PX 0.00634 0.00317 0.00317 0.00000 + 81 5PY -0.02642 -0.01321 -0.01321 0.00000 + 82 5PZ -0.01850 -0.00925 -0.00925 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.370700 0.641150 0.312929 0.312929 -0.060595 -0.060595 + 2 C 0.641150 4.370700 -0.060595 -0.060595 0.312929 0.312929 + 3 H 0.312929 -0.060595 1.332151 -0.296026 -0.132065 0.085345 + 4 H 0.312929 -0.060595 -0.296026 1.332151 0.085345 -0.132065 + 5 H -0.060595 0.312929 -0.132065 0.085345 1.332151 -0.296026 + 6 H -0.060595 0.312929 0.085345 -0.132065 -0.296026 1.332151 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.483480 0.000000 + 2 C 0.483480 0.000000 + 3 H -0.241740 0.000000 + 4 H -0.241740 0.000000 + 5 H -0.241740 0.000000 + 6 H -0.241740 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 83.2043 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.1393 YY= -12.4695 ZZ= -12.1606 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5495 YY= 1.1203 ZZ= 1.4292 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.2883 YYYY= -27.1190 ZZZZ= -68.6994 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.8429 XXZZ= -15.9015 YYZZ= -13.1340 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.340560446093D+01 E-N=-2.479719026788D+02 KE= 7.791713432725D+01 + Symmetry AG KE= 3.757800428750D+01 + Symmetry B1G KE= 2.341191061117D-33 + Symmetry B2G KE= 2.545583195142D-31 + Symmetry B3G KE= 2.063425687974D+00 + Symmetry AU KE= 3.180583522462D-32 + Symmetry B1U KE= 3.454109512854D+01 + Symmetry B2U KE= 1.831601394064D+00 + Symmetry B3U KE= 1.903007829172D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (AG)--O -11.239535 16.018942 + 2 (B1U)--O -11.237813 16.037893 + 3 (AG)--O -1.037241 1.513334 + 4 (B1U)--O -0.793217 1.232654 + 5 (B2U)--O -0.641496 0.915801 + 6 (AG)--O -0.590448 1.256727 + 7 (B3G)--O -0.503939 1.031713 + 8 (B3U)--O -0.378147 0.951504 + 9 (AG)--V 0.040421 0.079951 + 10 (B1U)--V 0.050186 0.076260 + 11 (B2U)--V 0.051454 0.071147 + 12 (B3G)--V 0.070867 0.080319 + 13 (B2G)--V 0.102449 0.334876 + 14 (B3U)--V 0.120415 0.196336 + 15 (AG)--V 0.127479 0.151859 + 16 (B1U)--V 0.146760 0.199509 + 17 (B2U)--V 0.177489 0.267619 + 18 (AG)--V 0.178583 0.275619 + 19 (B3G)--V 0.206616 0.286306 + 20 (B2G)--V 0.209921 0.842598 + 21 (B1U)--V 0.224199 0.337182 + 22 (AG)--V 0.252406 0.486574 + 23 (B2U)--V 0.292668 0.594376 + 24 (B1G)--V 0.327705 0.401493 + 25 (B1U)--V 0.328956 0.556104 + 26 (AU)--V 0.403211 0.446638 + 27 (AG)--V 0.406647 0.613694 + 28 (B1U)--V 0.413318 0.625823 + 29 (B3U)--V 0.438453 0.560153 + 30 (B3G)--V 0.450857 0.692142 + 31 (B2U)--V 0.472397 0.633265 + 32 (AG)--V 0.532531 0.831880 + 33 (B3G)--V 0.541202 0.677636 + 34 (B2G)--V 0.548037 0.893918 + 35 (B2U)--V 0.559248 0.676152 + 36 (AG)--V 0.600977 0.682923 + 37 (B3U)--V 0.611820 0.697282 + 38 (B2U)--V 0.613165 1.036782 + 39 (B1U)--V 0.617576 0.895084 + 40 (B3G)--V 0.631763 0.680904 + 41 (AG)--V 0.641651 1.103473 + 42 (B1G)--V 0.651407 0.727936 + 43 (B1U)--V 0.694667 1.424999 + 44 (B1U)--V 0.729572 1.205208 + 45 (B2G)--V 0.730188 0.881418 + 46 (B1U)--V 0.801652 1.535696 + 47 (AU)--V 0.847125 0.955212 + 48 (B3U)--V 0.882223 1.976186 + 49 (B3G)--V 0.885178 1.570972 + 50 (AG)--V 0.993003 1.969881 + 51 (B2G)--V 1.087982 2.176537 + 52 (B2U)--V 1.183692 2.151949 + 53 (B1U)--V 1.236808 2.631836 + 54 (B3G)--V 1.290222 2.223880 + 55 (B2U)--V 1.451819 2.064293 + 56 (AG)--V 1.453068 2.099139 + 57 (B3U)--V 1.514580 2.104683 + 58 (B1G)--V 1.520419 1.985839 + 59 (B1U)--V 1.626416 2.300907 + 60 (AG)--V 1.691891 2.284393 + 61 (B3G)--V 1.764597 2.466240 + 62 (AU)--V 1.790627 2.224508 + 63 (AG)--V 1.845403 2.417391 + 64 (B2G)--V 1.879446 2.457208 + 65 (B2U)--V 1.958059 2.387623 + 66 (AG)--V 2.010649 2.645576 + 67 (B1U)--V 2.061256 2.654744 + 68 (B3U)--V 2.095554 2.643990 + 69 (B3G)--V 2.122861 2.706929 + 70 (B1U)--V 2.133526 2.998583 + 71 (B1G)--V 2.136699 2.550229 + 72 (B2U)--V 2.161478 2.843429 + 73 (B2G)--V 2.395580 2.934203 + 74 (AU)--V 2.438238 2.886982 + 75 (B1U)--V 2.464496 3.696272 + 76 (AG)--V 2.648973 3.611182 + 77 (B3G)--V 2.673283 3.663783 + 78 (AG)--V 2.797441 3.849903 + 79 (B1U)--V 2.809538 3.939963 + 80 (B2U)--V 2.897795 4.618965 + 81 (B1U)--V 3.411449 4.746335 + 82 (B3G)--V 3.494478 4.588067 + Total kinetic energy from orbitals= 7.791713432725D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:37:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C2H4\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\C\C,1,1.32718886\H,1,1.08577456,2,121.95017938\H,1,1.085774 + 56,2,121.95017938,3,180.,0\H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1. + 08577456,1,121.95017938,3,180.,0\\Version=ES64L-G09RevD.01\State=1-AG\ + HF=-78.0436164\MP2=-78.3337638\MP3=-78.3588032\PUHF=-78.0436164\PMP2-0 + =-78.3337638\MP4SDQ=-78.361859\CCSD=-78.3625942\CCSD(T)=-78.3737851\RM + SD=8.056e-09\PG=D02H [C2"(C1.C1),SG(H4)]\\@ + + + ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY + DOESN'T HAVE TIME TO ROCK IT. + + -- FROM THE BACK OF A SUGAR PACKET + Job cpu time: 0 days 0 hours 4 minutes 44.0 seconds. + File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:37:03 2019. diff --git a/G09/Small_core/Molecules/avdz/C2H4.xyz b/G09/Small_core/Molecules/avdz/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Small_core/Molecules/avdz/C2H6.inp b/G09/Small_core/Molecules/avdz/C2H6.inp new file mode 100644 index 0000000..5ca45cf --- /dev/null +++ b/G09/Small_core/Molecules/avdz/C2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Small_core/Molecules/avdz/C2H6.out b/G09/Small_core/Molecules/avdz/C2H6.out new file mode 100644 index 0000000..e6bb935 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/C2H6.out @@ -0,0 +1,6389 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H6.inp + Output=C2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6903.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6904. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:37:03 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 AA + H 1 AH 2 HAA + H 1 AH 2 HAA 3 120. 0 + H 1 AH 2 HAA 3 -120. 0 + H 2 AH 1 HAA 3 180. 0 + H 2 AH 1 HAA 6 120. 0 + H 2 AH 1 HAA 6 -120. 0 + Variables: + AA 1.53004 + AH 1.09485 + HAA 111.37414 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 1 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.530036 + 3 1 0 1.019544 0.000000 -0.399024 + 4 1 0 -0.509772 -0.882951 -0.399024 + 5 1 0 -0.509772 0.882951 -0.399024 + 6 1 0 -1.019544 0.000000 1.929061 + 7 1 0 0.509772 -0.882951 1.929061 + 8 1 0 0.509772 0.882951 1.929061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.530036 0.000000 + 3 H 1.094847 2.181913 0.000000 + 4 H 1.094847 2.181913 1.765902 0.000000 + 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 + 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 + 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 + 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 + 6 7 8 + 6 H 0.000000 + 7 H 1.765902 0.000000 + 8 H 1.765902 1.765902 0.000000 + Stoichiometry C2H6 + Framework group D3D[C3(C.C),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.765018 + 2 6 0 0.000000 0.000000 -0.765018 + 3 1 0 0.000000 1.019544 1.164042 + 4 1 0 -0.882951 -0.509772 1.164042 + 5 1 0 0.882951 -0.509772 1.164042 + 6 1 0 0.000000 -1.019544 -1.164042 + 7 1 0 -0.882951 0.509772 -1.164042 + 8 1 0 0.882951 0.509772 -1.164042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 + Leave Link 202 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 92 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.445674818533 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.445674818533 + 0.1510000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.445674818533 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.445674818533 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.445674818533 + 0.1510000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.926659236075 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.926659236075 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.926659236075 2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.926659236075 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.926659236075 2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 -1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 -1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 -1.668535842877 -0.963329618038 2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 -1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 -1.668535842877 -0.963329618038 2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 1.668535842877 -0.963329618038 2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 1.668535842877 -0.963329618038 2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 0.000000000000 -1.926659236075 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 0.000000000000 -1.926659236075 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 0.000000000000 -1.926659236075 -2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 0.000000000000 -1.926659236075 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 0.000000000000 -1.926659236075 -2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H7 Shell 39 S 3 bf 83 - 83 -1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 40 S 1 bf 84 - 84 -1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 41 S 1 bf 85 - 85 -1.668535842877 0.963329618038 -2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H7 Shell 42 P 1 bf 86 - 88 -1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 43 P 1 bf 89 - 91 -1.668535842877 0.963329618038 -2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H8 Shell 44 S 3 bf 92 - 92 1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 45 S 1 bf 93 - 93 1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 46 S 1 bf 94 - 94 1.668535842877 0.963329618038 -2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H8 Shell 47 P 1 bf 95 - 97 1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 48 P 1 bf 98 - 100 1.668535842877 0.963329618038 -2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of AG symmetry. + There are 18 symmetry adapted cartesian basis functions of BG symmetry. + There are 18 symmetry adapted cartesian basis functions of AU symmetry. + There are 34 symmetry adapted cartesian basis functions of BU symmetry. + There are 32 symmetry adapted basis functions of AG symmetry. + There are 18 symmetry adapted basis functions of BG symmetry. + There are 18 symmetry adapted basis functions of AU symmetry. + There are 32 symmetry adapted basis functions of BU symmetry. + 100 basis functions, 152 primitive gaussians, 104 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 42.1422241030 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 100 RedAO= T EigKep= 1.71D-04 NBF= 32 18 18 32 + NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 32 18 18 32 + Leave Link 302 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -79.5043924932782 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) + (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) + (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU) + (EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (A1G) (EG) + (EG) (A2U) (A2G) (EG) (EG) (A1G) (EU) (EU) (A2U) + (EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU) + (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) + (A1U) (A2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (EG) + (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2U) (EU) + (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Apr 5 14:37:05 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=16034220. + IVT= 53250 IEndB= 53250 NGot= 33554432 MDV= 27058705 + LenX= 27058705 LenY= 27047448 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -79.0577015354284 + DIIS: error= 5.07D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.0577015354284 IErMin= 1 ErrMin= 5.07D-02 + ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01 + IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.488 Goal= None Shift= 0.000 + GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.64D-03 MaxDP=1.24D-01 OVMax= 1.39D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -79.2027954130541 Delta-E= -0.145093877626 Rises=F Damp=F + DIIS: error= 3.43D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2027954130541 IErMin= 2 ErrMin= 3.43D-02 + ErrMax= 3.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-02 BMatP= 1.83D-01 + IDIUse=3 WtCom= 6.57D-01 WtEn= 3.43D-01 + Coeff-Com: 0.275D+00 0.725D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.181D+00 0.819D+00 + Gap= 0.539 Goal= None Shift= 0.000 + RMSDP=1.78D-03 MaxDP=3.35D-02 DE=-1.45D-01 OVMax= 6.35D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -79.2355013778026 Delta-E= -0.032705964748 Rises=F Damp=F + DIIS: error= 4.96D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2355013778026 IErMin= 3 ErrMin= 4.96D-03 + ErrMax= 4.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.36D-02 + IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02 + Coeff-Com: -0.336D-01 0.113D+00 0.921D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.319D-01 0.107D+00 0.925D+00 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=3.54D-04 MaxDP=7.97D-03 DE=-3.27D-02 OVMax= 1.15D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -79.2371595615054 Delta-E= -0.001658183703 Rises=F Damp=F + DIIS: error= 1.06D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2371595615054 IErMin= 4 ErrMin= 1.06D-03 + ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.45D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 + Coeff-Com: 0.105D-02-0.380D-01-0.157D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.104D-02-0.376D-01-0.155D+00 0.119D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=6.77D-05 MaxDP=8.86D-04 DE=-1.66D-03 OVMax= 3.48D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -79.2372012754332 Delta-E= -0.000041713928 Rises=F Damp=F + DIIS: error= 1.58D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -79.2372012754332 IErMin= 5 ErrMin= 1.58D-04 + ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 1.62D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 + Coeff-Com: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=2.04D-05 MaxDP=3.08D-04 DE=-4.17D-05 OVMax= 8.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -79.2372032469355 Delta-E= -0.000001971502 Rises=F Damp=F + DIIS: error= 8.30D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -79.2372032469355 IErMin= 6 ErrMin= 8.30D-06 + ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 6.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01 + Coeff: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=3.08D-05 DE=-1.97D-06 OVMax= 5.99D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -79.2372032590564 Delta-E= -0.000000012121 Rises=F Damp=F + DIIS: error= 7.60D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -79.2372032590564 IErMin= 7 ErrMin= 7.60D-07 + ErrMax= 7.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-11 BMatP= 4.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00 + Coeff-Com: 0.127D+01 + Coeff: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00 + Coeff: 0.127D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=3.49D-07 MaxDP=4.03D-06 DE=-1.21D-08 OVMax= 4.07D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -79.2372032591675 Delta-E= -0.000000000111 Rises=F Damp=F + DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -79.2372032591675 IErMin= 8 ErrMin= 1.18D-07 + ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-13 BMatP= 4.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01 + Coeff-Com: -0.326D+00 0.127D+01 + Coeff: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01 + Coeff: -0.326D+00 0.127D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=3.48D-08 MaxDP=3.68D-07 DE=-1.11D-10 OVMax= 7.80D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -79.2372032591695 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.22D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -79.2372032591695 IErMin= 9 ErrMin= 2.22D-08 + ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 7.29D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02 + Coeff-Com: 0.324D-01-0.286D+00 0.126D+01 + Coeff: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02 + Coeff: 0.324D-01-0.286D+00 0.126D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=5.23D-09 MaxDP=6.37D-08 DE=-2.00D-12 OVMax= 2.15D-07 + + SCF Done: E(ROHF) = -79.2372032592 A.U. after 9 cycles + NFock= 9 Conv=0.52D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.908680192563D+01 PE=-2.679160829958D+02 EE= 6.744985370799D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:37:06 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 100 + NBasis= 100 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 100 NOA= 9 NOB= 9 NVA= 91 NVB= 91 + + **** Warning!!: The largest alpha MO coefficient is 0.24997086D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.24997086D+02 + + Singles contribution to E2= -0.4793061055D-15 + Leave Link 801 at Fri Apr 5 14:37:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33125708 + LASXX= 1060945 LTotXX= 1060945 LenRXX= 2166431 + LTotAB= 1105486 MaxLAS= 1886400 LenRXY= 0 + NonZer= 3227376 LenScr= 5308416 LnRSAI= 1886400 + LnScr1= 3276800 LExtra= 0 Total= 12638047 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33125708 + LASXX= 1060945 LTotXX= 1060945 LenRXX= 1975443 + LTotAB= 914498 MaxLAS= 1886400 LenRXY= 0 + NonZer= 3036388 LenScr= 5046272 LnRSAI= 1886400 + LnScr1= 3276800 LExtra= 0 Total= 12184915 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1193241801D-01 E2= -0.3364305298D-01 + alpha-beta T2 = 0.8387553856D-01 E2= -0.2525240469D+00 + beta-beta T2 = 0.1193241801D-01 E2= -0.3364305298D-01 + ANorm= 0.1052492458D+01 + E2 = -0.3198101528D+00 EUMP2 = -0.79557013412012D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79237203259D+02 E(PMP2)= -0.79557013412D+02 + Leave Link 804 at Fri Apr 5 14:37:09 2019, MaxMem= 33554432 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=15982924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.38294528D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9156014D-02 conv= 1.00D-05. + RLE energy= -0.3138207184 + E3= -0.32190782D-01 EROMP3= -0.79589204194D+02 + E4(SDQ)= -0.38344544D-02 ROMP4(SDQ)= -0.79593038649D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31370641 E(Corr)= -79.550909666 + NORM(A)= 0.10503402D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.5232649D-01 conv= 1.00D-05. + RLE energy= -0.3195109683 + DE(Corr)= -0.34536422 E(CORR)= -79.582567480 Delta=-3.17D-02 + NORM(A)= 0.10521815D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.9255358D-01 conv= 1.00D-05. + RLE energy= -0.3402782208 + DE(Corr)= -0.34679488 E(CORR)= -79.583998138 Delta=-1.43D-03 + NORM(A)= 0.10602030D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.7864633D-01 conv= 1.00D-05. + RLE energy= -0.3611715668 + DE(Corr)= -0.35194846 E(CORR)= -79.589151723 Delta=-5.15D-03 + NORM(A)= 0.10701770D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.3752635D-02 conv= 1.00D-05. + RLE energy= -0.3568140970 + DE(Corr)= -0.35745747 E(CORR)= -79.594660727 Delta=-5.51D-03 + NORM(A)= 0.10680452D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 6.6007506D-03 conv= 1.00D-05. + RLE energy= -0.3562117855 + DE(Corr)= -0.35636175 E(CORR)= -79.593565005 Delta= 1.10D-03 + NORM(A)= 0.10677534D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 6.3398641D-04 conv= 1.00D-05. + RLE energy= -0.3562151548 + DE(Corr)= -0.35621263 E(CORR)= -79.593415889 Delta= 1.49D-04 + NORM(A)= 0.10677560D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.9950088D-04 conv= 1.00D-05. + RLE energy= -0.3562139941 + DE(Corr)= -0.35621499 E(CORR)= -79.593418252 Delta=-2.36D-06 + NORM(A)= 0.10677545D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 6.0454382D-05 conv= 1.00D-05. + RLE energy= -0.3562139990 + DE(Corr)= -0.35621387 E(CORR)= -79.593417129 Delta= 1.12D-06 + NORM(A)= 0.10677546D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.7228220D-05 conv= 1.00D-05. + RLE energy= -0.3562139856 + DE(Corr)= -0.35621398 E(CORR)= -79.593417242 Delta=-1.13D-07 + NORM(A)= 0.10677545D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 6.1629840D-06 conv= 1.00D-05. + RLE energy= -0.3562139428 + DE(Corr)= -0.35621396 E(CORR)= -79.593417219 Delta= 2.23D-08 + NORM(A)= 0.10677545D+01 + CI/CC converged in 11 iterations to DelEn= 2.23D-08 Conv= 1.00D-07 ErrA1= 6.16D-06 Conv= 1.00D-05 + Largest amplitude= 2.26D-02 + Time for triples= 283.76 seconds. + T4(CCSD)= -0.10055532D-01 + T5(CCSD)= 0.21275880D-03 + CCSD(T)= -0.79603259992D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:53:08 2019, MaxMem= 33554432 cpu: 321.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) + (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) + (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (EU) + (EU) (A1U) (EG) (EG) (A2U) (A1G) (A2G) (EU) (EU) + (EG) (EG) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) + (EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU) + (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) + (A1U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) + (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) + (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) + (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.22044 -11.21986 -1.01681 -0.84113 -0.59400 + Alpha occ. eigenvalues -- -0.59400 -0.50905 -0.48474 -0.48474 + Alpha virt. eigenvalues -- 0.03840 0.05094 0.05369 0.05369 0.08253 + Alpha virt. eigenvalues -- 0.08253 0.12419 0.14314 0.14314 0.15162 + Alpha virt. eigenvalues -- 0.17502 0.17698 0.17698 0.20630 0.29561 + Alpha virt. eigenvalues -- 0.29561 0.29998 0.29998 0.37708 0.37708 + Alpha virt. eigenvalues -- 0.38128 0.38864 0.42010 0.42613 0.42613 + Alpha virt. eigenvalues -- 0.46192 0.48164 0.48164 0.48464 0.54857 + Alpha virt. eigenvalues -- 0.54857 0.58032 0.58112 0.58787 0.61441 + Alpha virt. eigenvalues -- 0.61441 0.63101 0.63101 0.65733 0.65733 + Alpha virt. eigenvalues -- 0.71721 0.72394 0.73247 0.73247 0.74325 + Alpha virt. eigenvalues -- 0.79902 0.79902 0.90554 0.90554 1.02467 + Alpha virt. eigenvalues -- 1.02467 1.11229 1.15094 1.21835 1.21835 + Alpha virt. eigenvalues -- 1.27246 1.36400 1.44887 1.44887 1.51953 + Alpha virt. eigenvalues -- 1.51953 1.78582 1.78582 1.89925 1.91055 + Alpha virt. eigenvalues -- 1.91303 1.94700 1.94700 2.03940 2.03940 + Alpha virt. eigenvalues -- 2.10630 2.19262 2.19262 2.20141 2.24808 + Alpha virt. eigenvalues -- 2.24808 2.25963 2.25963 2.44911 2.49094 + Alpha virt. eigenvalues -- 2.61725 2.61725 2.68304 2.68304 2.83707 + Alpha virt. eigenvalues -- 2.87812 2.92547 2.94549 2.94549 3.13483 + Alpha virt. eigenvalues -- 3.13483 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O + Eigenvalues -- -11.22044 -11.21986 -1.01681 -0.84113 -0.59400 + 1 1 C 1S 0.70535 0.70555 -0.14092 -0.11977 0.00000 + 2 2S 0.01472 0.01517 0.27667 0.25468 0.00000 + 3 3S -0.01901 -0.03061 0.10901 0.04329 0.00000 + 4 4S -0.00573 -0.00863 0.00175 0.12210 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.30318 + 7 5PZ -0.00009 0.00017 -0.06270 0.12161 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.11657 + 10 6PZ -0.00201 0.01291 -0.06803 0.11130 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00483 + 13 7PZ -0.00018 0.00214 -0.01252 -0.03132 0.00000 + 14 8D 0 -0.00023 -0.00013 0.01549 -0.01540 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01537 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00054 -0.00320 0.01192 -0.01293 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01638 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.03384 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.70535 -0.70555 -0.14092 0.11977 0.00000 + 25 2S 0.01472 -0.01517 0.27667 -0.25468 0.00000 + 26 3S -0.01901 0.03061 0.10901 -0.04329 0.00000 + 27 4S -0.00573 0.00863 0.00175 -0.12210 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.30318 + 30 5PZ 0.00009 0.00017 0.06270 0.12161 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.11657 + 33 6PZ 0.00201 0.01291 0.06803 0.11130 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00483 + 36 7PZ 0.00018 0.00214 0.01252 -0.03132 0.00000 + 37 8D 0 -0.00023 0.00013 0.01549 0.01540 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00003 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.01537 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00054 0.00320 0.01192 0.01293 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01638 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.03384 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00021 0.00037 0.12097 0.16197 0.24599 + 48 2S 0.00652 0.00198 0.02704 0.02482 0.12331 + 49 3S 0.00065 -0.00012 0.00084 0.00512 0.00014 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00020 0.00018 -0.01603 -0.01866 -0.01159 + 52 4PZ 0.00007 -0.00003 -0.00637 -0.00497 -0.00736 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY -0.00166 -0.00081 -0.01028 -0.00677 -0.01047 + 55 5PZ -0.00101 -0.00067 0.00675 -0.00849 0.00907 + 56 4 H 1S 0.00021 0.00037 0.12097 0.16197 -0.12299 + 57 2S 0.00652 0.00198 0.02704 0.02482 -0.06166 + 58 3S 0.00065 -0.00012 0.00084 0.00512 -0.00007 + 59 4PX -0.00017 -0.00016 0.01388 0.01616 -0.00855 + 60 4PY -0.00010 -0.00009 0.00802 0.00933 0.00322 + 61 4PZ 0.00007 -0.00003 -0.00637 -0.00497 0.00368 + 62 5PX 0.00144 0.00070 0.00890 0.00586 0.00188 + 63 5PY 0.00083 0.00040 0.00514 0.00338 -0.01372 + 64 5PZ -0.00101 -0.00067 0.00675 -0.00849 -0.00453 + 65 5 H 1S 0.00021 0.00037 0.12097 0.16197 -0.12299 + 66 2S 0.00652 0.00198 0.02704 0.02482 -0.06166 + 67 3S 0.00065 -0.00012 0.00084 0.00512 -0.00007 + 68 4PX 0.00017 0.00016 -0.01388 -0.01616 0.00855 + 69 4PY -0.00010 -0.00009 0.00802 0.00933 0.00322 + 70 4PZ 0.00007 -0.00003 -0.00637 -0.00497 0.00368 + 71 5PX -0.00144 -0.00070 -0.00890 -0.00586 -0.00188 + 72 5PY 0.00083 0.00040 0.00514 0.00338 -0.01372 + 73 5PZ -0.00101 -0.00067 0.00675 -0.00849 -0.00453 + 74 6 H 1S 0.00021 -0.00037 0.12097 -0.16197 -0.24599 + 75 2S 0.00652 -0.00198 0.02704 -0.02482 -0.12331 + 76 3S 0.00065 0.00012 0.00084 -0.00512 -0.00014 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY -0.00020 0.00018 0.01603 -0.01866 -0.01159 + 79 4PZ -0.00007 -0.00003 0.00637 -0.00497 -0.00736 + 80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00166 -0.00081 0.01028 -0.00677 -0.01047 + 82 5PZ 0.00101 -0.00067 -0.00675 -0.00849 0.00907 + 83 7 H 1S 0.00021 -0.00037 0.12097 -0.16197 0.12299 + 84 2S 0.00652 -0.00198 0.02704 -0.02482 0.06166 + 85 3S 0.00065 0.00012 0.00084 -0.00512 0.00007 + 86 4PX -0.00017 0.00016 0.01388 -0.01616 0.00855 + 87 4PY 0.00010 -0.00009 -0.00802 0.00933 0.00322 + 88 4PZ -0.00007 -0.00003 0.00637 -0.00497 0.00368 + 89 5PX 0.00144 -0.00070 0.00890 -0.00586 -0.00188 + 90 5PY -0.00083 0.00040 -0.00514 0.00338 -0.01372 + 91 5PZ 0.00101 -0.00067 -0.00675 -0.00849 -0.00453 + 92 8 H 1S 0.00021 -0.00037 0.12097 -0.16197 0.12299 + 93 2S 0.00652 -0.00198 0.02704 -0.02482 0.06166 + 94 3S 0.00065 0.00012 0.00084 -0.00512 0.00007 + 95 4PX 0.00017 -0.00016 -0.01388 0.01616 -0.00855 + 96 4PY 0.00010 -0.00009 -0.00802 0.00933 0.00322 + 97 4PZ -0.00007 -0.00003 0.00637 -0.00497 0.00368 + 98 5PX -0.00144 0.00070 -0.00890 0.00586 0.00188 + 99 5PY -0.00083 0.00040 -0.00514 0.00338 -0.01372 + 100 5PZ 0.00101 -0.00067 -0.00675 -0.00849 -0.00453 + 6 7 8 9 10 + (EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V + Eigenvalues -- -0.59400 -0.50905 -0.48474 -0.48474 0.03840 + 1 1 C 1S 0.00000 0.01610 0.00000 0.00000 -0.02345 + 2 2S 0.00000 -0.03713 0.00000 0.00000 0.01038 + 3 3S 0.00000 -0.08726 0.00000 0.00000 0.77716 + 4 4S 0.00000 -0.00358 0.00000 0.00000 2.41989 + 5 5PX 0.30318 0.00000 0.00000 0.30161 0.00000 + 6 5PY 0.00000 0.00000 0.30161 0.00000 0.00000 + 7 5PZ 0.00000 0.40068 0.00000 0.00000 0.04708 + 8 6PX 0.11657 0.00000 0.00000 0.04407 0.00000 + 9 6PY 0.00000 0.00000 0.04407 0.00000 0.00000 + 10 6PZ 0.00000 0.20386 0.00000 0.00000 0.17078 + 11 7PX 0.00483 0.00000 0.00000 0.00250 0.00000 + 12 7PY 0.00000 0.00000 0.00250 0.00000 0.00000 + 13 7PZ 0.00000 0.01354 0.00000 0.00000 0.20242 + 14 8D 0 0.00000 -0.02734 0.00000 0.00000 -0.00028 + 15 8D+1 -0.00003 0.00000 0.00000 0.02680 0.00000 + 16 8D-1 0.00000 0.00000 0.02680 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.01981 0.00000 0.00000 + 18 8D-2 -0.01537 0.00000 0.00000 -0.01981 0.00000 + 19 9D 0 0.00000 -0.00209 0.00000 0.00000 -0.05759 + 20 9D+1 -0.01638 0.00000 0.00000 0.00257 0.00000 + 21 9D-1 0.00000 0.00000 0.00257 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.02555 0.00000 0.00000 + 23 9D-2 0.03384 0.00000 0.00000 0.02555 0.00000 + 24 2 C 1S 0.00000 0.01610 0.00000 0.00000 -0.02345 + 25 2S 0.00000 -0.03713 0.00000 0.00000 0.01038 + 26 3S 0.00000 -0.08726 0.00000 0.00000 0.77716 + 27 4S 0.00000 -0.00358 0.00000 0.00000 2.41989 + 28 5PX 0.30318 0.00000 0.00000 -0.30161 0.00000 + 29 5PY 0.00000 0.00000 -0.30161 0.00000 0.00000 + 30 5PZ 0.00000 -0.40068 0.00000 0.00000 -0.04708 + 31 6PX 0.11657 0.00000 0.00000 -0.04407 0.00000 + 32 6PY 0.00000 0.00000 -0.04407 0.00000 0.00000 + 33 6PZ 0.00000 -0.20386 0.00000 0.00000 -0.17078 + 34 7PX 0.00483 0.00000 0.00000 -0.00250 0.00000 + 35 7PY 0.00000 0.00000 -0.00250 0.00000 0.00000 + 36 7PZ 0.00000 -0.01354 0.00000 0.00000 -0.20242 + 37 8D 0 0.00000 -0.02734 0.00000 0.00000 -0.00028 + 38 8D+1 0.00003 0.00000 0.00000 0.02680 0.00000 + 39 8D-1 0.00000 0.00000 0.02680 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 -0.01981 0.00000 0.00000 + 41 8D-2 0.01537 0.00000 0.00000 -0.01981 0.00000 + 42 9D 0 0.00000 -0.00209 0.00000 0.00000 -0.05759 + 43 9D+1 0.01638 0.00000 0.00000 0.00257 0.00000 + 44 9D-1 0.00000 0.00000 0.00257 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.02555 0.00000 0.00000 + 46 9D-2 -0.03384 0.00000 0.00000 0.02555 0.00000 + 47 3 H 1S 0.00000 0.11210 0.28723 0.00000 0.00851 + 48 2S 0.00000 0.06234 0.31175 0.00000 -0.57299 + 49 3S 0.00000 0.00266 0.00857 0.00000 -0.71487 + 50 4PX 0.00815 0.00000 0.00000 0.00985 0.00000 + 51 4PY 0.00000 -0.00957 -0.01076 0.00000 -0.00058 + 52 4PZ 0.00000 0.00692 -0.01013 0.00000 0.00004 + 53 5PX -0.01481 0.00000 0.00000 -0.00807 0.00000 + 54 5PY 0.00000 -0.00698 -0.05388 0.00000 0.09054 + 55 5PZ 0.00000 -0.00981 -0.03257 0.00000 0.08608 + 56 4 H 1S -0.21303 0.11210 -0.14361 -0.24875 0.00851 + 57 2S -0.10679 0.06234 -0.15588 -0.26999 -0.57299 + 58 3S -0.00013 0.00266 -0.00429 -0.00742 -0.71487 + 59 4PX -0.00666 0.00828 -0.00893 -0.00561 0.00050 + 60 4PY -0.00855 0.00478 0.00470 -0.00893 0.00029 + 61 4PZ 0.00637 0.00692 0.00506 0.00877 0.00004 + 62 5PX -0.01155 0.00604 -0.01984 -0.04243 -0.07841 + 63 5PY 0.00188 0.00349 -0.01952 -0.01984 -0.04527 + 64 5PZ -0.00785 -0.00981 0.01628 0.02821 0.08608 + 65 5 H 1S 0.21303 0.11210 -0.14361 0.24875 0.00851 + 66 2S 0.10679 0.06234 -0.15588 0.26999 -0.57299 + 67 3S 0.00013 0.00266 -0.00429 0.00742 -0.71487 + 68 4PX -0.00666 -0.00828 0.00893 -0.00561 -0.00050 + 69 4PY 0.00855 0.00478 0.00470 0.00893 0.00029 + 70 4PZ -0.00637 0.00692 0.00506 -0.00877 0.00004 + 71 5PX -0.01155 -0.00604 0.01984 -0.04243 0.07841 + 72 5PY -0.00188 0.00349 -0.01952 0.01984 -0.04527 + 73 5PZ 0.00785 -0.00981 0.01628 -0.02821 0.08608 + 74 6 H 1S 0.00000 0.11210 0.28723 0.00000 0.00851 + 75 2S 0.00000 0.06234 0.31175 0.00000 -0.57299 + 76 3S 0.00000 0.00266 0.00857 0.00000 -0.71487 + 77 4PX 0.00815 0.00000 0.00000 -0.00985 0.00000 + 78 4PY 0.00000 0.00957 0.01076 0.00000 0.00058 + 79 4PZ 0.00000 -0.00692 0.01013 0.00000 -0.00004 + 80 5PX -0.01481 0.00000 0.00000 0.00807 0.00000 + 81 5PY 0.00000 0.00698 0.05388 0.00000 -0.09054 + 82 5PZ 0.00000 0.00981 0.03257 0.00000 -0.08608 + 83 7 H 1S -0.21303 0.11210 -0.14361 0.24875 0.00851 + 84 2S -0.10679 0.06234 -0.15588 0.26999 -0.57299 + 85 3S -0.00013 0.00266 -0.00429 0.00742 -0.71487 + 86 4PX -0.00666 0.00828 -0.00893 0.00561 0.00050 + 87 4PY 0.00855 -0.00478 -0.00470 -0.00893 -0.00029 + 88 4PZ -0.00637 -0.00692 -0.00506 0.00877 -0.00004 + 89 5PX -0.01155 0.00604 -0.01984 0.04243 -0.07841 + 90 5PY -0.00188 -0.00349 0.01952 -0.01984 0.04527 + 91 5PZ 0.00785 0.00981 -0.01628 0.02821 -0.08608 + 92 8 H 1S 0.21303 0.11210 -0.14361 -0.24875 0.00851 + 93 2S 0.10679 0.06234 -0.15588 -0.26999 -0.57299 + 94 3S 0.00013 0.00266 -0.00429 -0.00742 -0.71487 + 95 4PX -0.00666 -0.00828 0.00893 0.00561 -0.00050 + 96 4PY -0.00855 -0.00478 -0.00470 0.00893 -0.00029 + 97 4PZ 0.00637 -0.00692 -0.00506 -0.00877 -0.00004 + 98 5PX -0.01155 -0.00604 0.01984 0.04243 0.07841 + 99 5PY 0.00188 -0.00349 0.01952 0.01984 0.04527 + 100 5PZ -0.00785 0.00981 -0.01628 -0.02821 -0.08608 + 11 12 13 14 15 + (A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V + Eigenvalues -- 0.05094 0.05369 0.05369 0.08253 0.08253 + 1 1 C 1S -0.01788 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.03894 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.23824 0.00000 0.00000 0.00000 0.00000 + 4 4S 3.14589 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.04455 0.04420 0.00000 + 6 5PY 0.00000 -0.04455 0.00000 0.00000 -0.04420 + 7 5PZ 0.00251 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.36058 0.05145 0.00000 + 9 6PY 0.00000 -0.36058 0.00000 0.00000 -0.05145 + 10 6PZ 0.99872 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 1.26278 2.13599 0.00000 + 12 7PY 0.00000 -1.26278 0.00000 0.00000 -2.13599 + 13 7PZ 0.77806 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.01485 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00239 -0.00125 0.00000 + 16 8D-1 0.00000 -0.00239 0.00000 0.00000 0.00125 + 17 8D+2 0.00000 0.00600 0.00000 0.00000 0.00245 + 18 8D-2 0.00000 0.00000 -0.00600 -0.00245 0.00000 + 19 9D 0 -0.20820 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.01735 0.17541 0.00000 + 21 9D-1 0.00000 -0.01735 0.00000 0.00000 -0.17541 + 22 9D+2 0.00000 -0.00911 0.00000 0.00000 -0.09104 + 23 9D-2 0.00000 0.00000 0.00911 0.09104 0.00000 + 24 2 C 1S 0.01788 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.03894 0.00000 0.00000 0.00000 0.00000 + 26 3S -0.23824 0.00000 0.00000 0.00000 0.00000 + 27 4S -3.14589 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.04455 -0.04420 0.00000 + 29 5PY 0.00000 -0.04455 0.00000 0.00000 0.04420 + 30 5PZ 0.00251 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.36058 -0.05145 0.00000 + 32 6PY 0.00000 -0.36058 0.00000 0.00000 0.05145 + 33 6PZ 0.99872 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 1.26278 -2.13599 0.00000 + 35 7PY 0.00000 -1.26278 0.00000 0.00000 2.13599 + 36 7PZ 0.77806 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.01485 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 -0.00239 -0.00125 0.00000 + 39 8D-1 0.00000 0.00239 0.00000 0.00000 0.00125 + 40 8D+2 0.00000 -0.00600 0.00000 0.00000 0.00245 + 41 8D-2 0.00000 0.00000 0.00600 -0.00245 0.00000 + 42 9D 0 0.20820 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.01735 0.17541 0.00000 + 44 9D-1 0.00000 0.01735 0.00000 0.00000 -0.17541 + 45 9D+2 0.00000 0.00911 0.00000 0.00000 -0.09104 + 46 9D-2 0.00000 0.00000 -0.00911 0.09104 0.00000 + 47 3 H 1S 0.00198 -0.00983 0.00000 0.00000 -0.01348 + 48 2S -0.74419 0.59422 0.00000 0.00000 0.16297 + 49 3S -1.59660 3.31590 0.00000 0.00000 5.08924 + 50 4PX 0.00000 0.00000 0.00080 0.00584 0.00000 + 51 4PY 0.00069 -0.00166 0.00000 0.00000 0.00412 + 52 4PZ -0.00369 0.00300 0.00000 0.00000 0.00486 + 53 5PX 0.00000 0.00000 -0.09146 -0.15726 0.00000 + 54 5PY 0.17210 -0.12903 0.00000 0.00000 -0.08505 + 55 5PZ -0.00366 -0.12547 0.00000 0.00000 0.07598 + 56 4 H 1S 0.00198 0.00492 -0.00852 -0.01168 0.00674 + 57 2S -0.74419 -0.29711 0.51461 0.14113 -0.08148 + 58 3S -1.59660 -1.65795 2.87165 4.40741 -2.54462 + 59 4PX -0.00060 -0.00037 0.00145 -0.00163 0.00432 + 60 4PY -0.00035 -0.00102 0.00037 -0.00432 -0.00335 + 61 4PZ -0.00369 -0.00150 0.00260 0.00421 -0.00243 + 62 5PX -0.14905 -0.09548 0.07391 0.02447 -0.10492 + 63 5PY -0.08605 0.03633 0.09548 0.10492 0.09668 + 64 5PZ -0.00366 0.06274 -0.10866 0.06580 -0.03799 + 65 5 H 1S 0.00198 0.00492 0.00852 0.01168 0.00674 + 66 2S -0.74419 -0.29711 -0.51461 -0.14113 -0.08148 + 67 3S -1.59660 -1.65795 -2.87165 -4.40741 -2.54462 + 68 4PX 0.00060 0.00037 0.00145 -0.00163 -0.00432 + 69 4PY -0.00035 -0.00102 -0.00037 0.00432 -0.00335 + 70 4PZ -0.00369 -0.00150 -0.00260 -0.00421 -0.00243 + 71 5PX 0.14905 0.09548 0.07391 0.02447 0.10492 + 72 5PY -0.08605 0.03633 -0.09548 -0.10492 0.09668 + 73 5PZ -0.00366 0.06274 0.10866 -0.06580 -0.03799 + 74 6 H 1S -0.00198 0.00983 0.00000 0.00000 -0.01348 + 75 2S 0.74419 -0.59422 0.00000 0.00000 0.16297 + 76 3S 1.59660 -3.31590 0.00000 0.00000 5.08924 + 77 4PX 0.00000 0.00000 0.00080 -0.00584 0.00000 + 78 4PY 0.00069 -0.00166 0.00000 0.00000 -0.00412 + 79 4PZ -0.00369 0.00300 0.00000 0.00000 -0.00486 + 80 5PX 0.00000 0.00000 -0.09146 0.15726 0.00000 + 81 5PY 0.17210 -0.12903 0.00000 0.00000 0.08505 + 82 5PZ -0.00366 -0.12547 0.00000 0.00000 -0.07598 + 83 7 H 1S -0.00198 -0.00492 -0.00852 0.01168 0.00674 + 84 2S 0.74419 0.29711 0.51461 -0.14113 -0.08148 + 85 3S 1.59660 1.65795 2.87165 -4.40741 -2.54462 + 86 4PX 0.00060 0.00037 0.00145 0.00163 0.00432 + 87 4PY -0.00035 -0.00102 -0.00037 -0.00432 0.00335 + 88 4PZ -0.00369 -0.00150 -0.00260 0.00421 0.00243 + 89 5PX 0.14905 0.09548 0.07391 -0.02447 -0.10492 + 90 5PY -0.08605 0.03633 -0.09548 0.10492 -0.09668 + 91 5PZ -0.00366 0.06274 0.10866 0.06580 0.03799 + 92 8 H 1S -0.00198 -0.00492 0.00852 -0.01168 0.00674 + 93 2S 0.74419 0.29711 -0.51461 0.14113 -0.08148 + 94 3S 1.59660 1.65795 -2.87165 4.40741 -2.54462 + 95 4PX -0.00060 -0.00037 0.00145 0.00163 -0.00432 + 96 4PY -0.00035 -0.00102 0.00037 0.00432 0.00335 + 97 4PZ -0.00369 -0.00150 0.00260 -0.00421 0.00243 + 98 5PX -0.14905 -0.09548 0.07391 -0.02447 0.10492 + 99 5PY -0.08605 0.03633 0.09548 -0.10492 -0.09668 + 100 5PZ -0.00366 0.06274 -0.10866 -0.06580 0.03799 + 16 17 18 19 20 + (A1G)--V (EG)--V (EG)--V (A2U)--V (A1G)--V + Eigenvalues -- 0.12419 0.14314 0.14314 0.15162 0.17502 + 1 1 C 1S -0.01117 0.00000 0.00000 -0.03031 0.02602 + 2 2S 0.03357 0.00000 0.00000 0.02659 -0.18929 + 3 3S 0.05005 0.00000 0.00000 0.72256 1.96730 + 4 4S 0.55939 0.00000 0.00000 13.51306 5.51920 + 5 5PX 0.00000 0.00000 -0.05090 0.00000 0.00000 + 6 5PY 0.00000 -0.05090 0.00000 0.00000 0.00000 + 7 5PZ -0.05220 0.00000 0.00000 -0.00102 -0.08978 + 8 6PX 0.00000 0.00000 0.94880 0.00000 0.00000 + 9 6PY 0.00000 0.94880 0.00000 0.00000 0.00000 + 10 6PZ 0.18001 0.00000 0.00000 -1.48852 0.40304 + 11 7PX 0.00000 0.00000 4.37234 0.00000 0.00000 + 12 7PY 0.00000 4.37234 0.00000 0.00000 0.00000 + 13 7PZ 1.88277 0.00000 0.00000 -8.24908 0.68051 + 14 8D 0 0.01276 0.00000 0.00000 -0.00089 -0.01168 + 15 8D+1 0.00000 0.00000 -0.00601 0.00000 0.00000 + 16 8D-1 0.00000 -0.00601 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00499 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00499 0.00000 0.00000 + 19 9D 0 0.04994 0.00000 0.00000 0.36876 -0.17733 + 20 9D+1 0.00000 0.00000 0.40413 0.00000 0.00000 + 21 9D-1 0.00000 0.40413 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.11449 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.11449 0.00000 0.00000 + 24 2 C 1S -0.01117 0.00000 0.00000 0.03031 0.02602 + 25 2S 0.03357 0.00000 0.00000 -0.02659 -0.18929 + 26 3S 0.05005 0.00000 0.00000 -0.72256 1.96730 + 27 4S 0.55939 0.00000 0.00000 -13.51306 5.51920 + 28 5PX 0.00000 0.00000 0.05090 0.00000 0.00000 + 29 5PY 0.00000 0.05090 0.00000 0.00000 0.00000 + 30 5PZ 0.05220 0.00000 0.00000 -0.00102 0.08978 + 31 6PX 0.00000 0.00000 -0.94880 0.00000 0.00000 + 32 6PY 0.00000 -0.94880 0.00000 0.00000 0.00000 + 33 6PZ -0.18001 0.00000 0.00000 -1.48852 -0.40304 + 34 7PX 0.00000 0.00000 -4.37234 0.00000 0.00000 + 35 7PY 0.00000 -4.37234 0.00000 0.00000 0.00000 + 36 7PZ -1.88277 0.00000 0.00000 -8.24908 -0.68051 + 37 8D 0 0.01276 0.00000 0.00000 0.00089 -0.01168 + 38 8D+1 0.00000 0.00000 -0.00601 0.00000 0.00000 + 39 8D-1 0.00000 -0.00601 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00499 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00499 0.00000 0.00000 + 42 9D 0 0.04994 0.00000 0.00000 -0.36876 -0.17733 + 43 9D+1 0.00000 0.00000 0.40413 0.00000 0.00000 + 44 9D-1 0.00000 0.40413 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.11449 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.11449 0.00000 0.00000 + 47 3 H 1S -0.02343 -0.05990 0.00000 0.02332 -0.01186 + 48 2S 0.10280 -2.41572 0.00000 0.42125 -1.73186 + 49 3S -0.14669 -3.19448 0.00000 3.12466 -0.97134 + 50 4PX 0.00000 0.00000 0.00283 0.00000 0.00000 + 51 4PY -0.00368 0.01282 0.00000 0.00023 0.02343 + 52 4PZ 0.00756 0.00830 0.00000 -0.00256 0.00191 + 53 5PX 0.00000 0.00000 -0.17146 0.00000 0.00000 + 54 5PY 0.03273 0.50850 0.00000 -0.14835 0.34516 + 55 5PZ -0.20142 0.07444 0.00000 0.01692 0.19883 + 56 4 H 1S -0.02343 0.02995 0.05188 0.02332 -0.01186 + 57 2S 0.10280 1.20786 2.09207 0.42125 -1.73186 + 58 3S -0.14669 1.59724 2.76650 3.12466 -0.97134 + 59 4PX 0.00319 0.00432 0.01032 -0.00020 -0.02030 + 60 4PY 0.00184 0.00533 0.00432 -0.00012 -0.01172 + 61 4PZ 0.00756 -0.00415 -0.00718 -0.00256 0.00191 + 62 5PX -0.02834 0.29443 0.33851 0.12847 -0.29892 + 63 5PY -0.01636 -0.00147 0.29443 0.07417 -0.17258 + 64 5PZ -0.20142 -0.03722 -0.06447 0.01692 0.19883 + 65 5 H 1S -0.02343 0.02995 -0.05188 0.02332 -0.01186 + 66 2S 0.10280 1.20786 -2.09207 0.42125 -1.73186 + 67 3S -0.14669 1.59724 -2.76650 3.12466 -0.97134 + 68 4PX -0.00319 -0.00432 0.01032 0.00020 0.02030 + 69 4PY 0.00184 0.00533 -0.00432 -0.00012 -0.01172 + 70 4PZ 0.00756 -0.00415 0.00718 -0.00256 0.00191 + 71 5PX 0.02834 -0.29443 0.33851 -0.12847 0.29892 + 72 5PY -0.01636 -0.00147 -0.29443 0.07417 -0.17258 + 73 5PZ -0.20142 -0.03722 0.06447 0.01692 0.19883 + 74 6 H 1S -0.02343 -0.05990 0.00000 -0.02332 -0.01186 + 75 2S 0.10280 -2.41572 0.00000 -0.42125 -1.73186 + 76 3S -0.14669 -3.19448 0.00000 -3.12466 -0.97134 + 77 4PX 0.00000 0.00000 -0.00283 0.00000 0.00000 + 78 4PY 0.00368 -0.01282 0.00000 0.00023 -0.02343 + 79 4PZ -0.00756 -0.00830 0.00000 -0.00256 -0.00191 + 80 5PX 0.00000 0.00000 0.17146 0.00000 0.00000 + 81 5PY -0.03273 -0.50850 0.00000 -0.14835 -0.34516 + 82 5PZ 0.20142 -0.07444 0.00000 0.01692 -0.19883 + 83 7 H 1S -0.02343 0.02995 -0.05188 -0.02332 -0.01186 + 84 2S 0.10280 1.20786 -2.09207 -0.42125 -1.73186 + 85 3S -0.14669 1.59724 -2.76650 -3.12466 -0.97134 + 86 4PX 0.00319 0.00432 -0.01032 0.00020 -0.02030 + 87 4PY -0.00184 -0.00533 0.00432 -0.00012 0.01172 + 88 4PZ -0.00756 0.00415 -0.00718 -0.00256 -0.00191 + 89 5PX -0.02834 0.29443 -0.33851 -0.12847 -0.29892 + 90 5PY 0.01636 0.00147 0.29443 0.07417 0.17258 + 91 5PZ 0.20142 0.03722 -0.06447 0.01692 -0.19883 + 92 8 H 1S -0.02343 0.02995 0.05188 -0.02332 -0.01186 + 93 2S 0.10280 1.20786 2.09207 -0.42125 -1.73186 + 94 3S -0.14669 1.59724 2.76650 -3.12466 -0.97134 + 95 4PX -0.00319 -0.00432 -0.01032 -0.00020 0.02030 + 96 4PY -0.00184 -0.00533 -0.00432 -0.00012 0.01172 + 97 4PZ -0.00756 0.00415 0.00718 -0.00256 -0.00191 + 98 5PX 0.02834 -0.29443 -0.33851 0.12847 0.29892 + 99 5PY 0.01636 0.00147 -0.29443 0.07417 0.17258 + 100 5PZ 0.20142 0.03722 0.06447 0.01692 -0.19883 + 21 22 23 24 25 + (EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V + Eigenvalues -- 0.17698 0.17698 0.20630 0.29561 0.29561 + 1 1 C 1S 0.00000 0.00000 0.03502 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.13237 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.00418 0.00000 0.00000 + 4 4S 0.00000 0.00000 24.99709 0.00000 0.00000 + 5 5PX 0.00000 -0.11898 0.00000 -0.16082 0.00000 + 6 5PY 0.11898 0.00000 0.00000 0.00000 0.16082 + 7 5PZ 0.00000 0.00000 -0.04888 0.00000 0.00000 + 8 6PX 0.00000 1.06250 0.00000 -0.75306 0.00000 + 9 6PY -1.06250 0.00000 0.00000 0.00000 0.75306 + 10 6PZ 0.00000 0.00000 2.45309 0.00000 0.00000 + 11 7PX 0.00000 3.00447 0.00000 2.26828 0.00000 + 12 7PY -3.00447 0.00000 0.00000 0.00000 -2.26828 + 13 7PZ 0.00000 0.00000 -6.42050 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.02890 0.00000 0.00000 + 15 8D+1 0.00000 0.01376 0.00000 -0.02330 0.00000 + 16 8D-1 -0.01376 0.00000 0.00000 0.00000 0.02330 + 17 8D+2 0.00251 0.00000 0.00000 0.00000 0.04395 + 18 8D-2 0.00000 -0.00251 0.00000 -0.04395 0.00000 + 19 9D 0 0.00000 0.00000 -0.48011 0.00000 0.00000 + 20 9D+1 0.00000 0.15881 0.00000 0.74711 0.00000 + 21 9D-1 -0.15881 0.00000 0.00000 0.00000 -0.74711 + 22 9D+2 0.18637 0.00000 0.00000 0.00000 -0.44251 + 23 9D-2 0.00000 -0.18637 0.00000 0.44251 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.03502 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.13237 0.00000 0.00000 + 26 3S 0.00000 0.00000 -1.00418 0.00000 0.00000 + 27 4S 0.00000 0.00000 -24.99709 0.00000 0.00000 + 28 5PX 0.00000 -0.11898 0.00000 0.16082 0.00000 + 29 5PY 0.11898 0.00000 0.00000 0.00000 -0.16082 + 30 5PZ 0.00000 0.00000 -0.04888 0.00000 0.00000 + 31 6PX 0.00000 1.06250 0.00000 0.75306 0.00000 + 32 6PY -1.06250 0.00000 0.00000 0.00000 -0.75306 + 33 6PZ 0.00000 0.00000 2.45309 0.00000 0.00000 + 34 7PX 0.00000 3.00447 0.00000 -2.26828 0.00000 + 35 7PY -3.00447 0.00000 0.00000 0.00000 2.26828 + 36 7PZ 0.00000 0.00000 -6.42050 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.02890 0.00000 0.00000 + 38 8D+1 0.00000 -0.01376 0.00000 -0.02330 0.00000 + 39 8D-1 0.01376 0.00000 0.00000 0.00000 0.02330 + 40 8D+2 -0.00251 0.00000 0.00000 0.00000 0.04395 + 41 8D-2 0.00000 0.00251 0.00000 -0.04395 0.00000 + 42 9D 0 0.00000 0.00000 0.48011 0.00000 0.00000 + 43 9D+1 0.00000 -0.15881 0.00000 0.74711 0.00000 + 44 9D-1 0.15881 0.00000 0.00000 0.00000 -0.74711 + 45 9D+2 -0.18637 0.00000 0.00000 0.00000 -0.44251 + 46 9D-2 0.00000 0.18637 0.00000 0.44251 0.00000 + 47 3 H 1S 0.06486 0.00000 -0.00008 0.00000 -0.04601 + 48 2S 2.51730 0.00000 -2.60792 0.00000 -0.62994 + 49 3S 4.43912 0.00000 0.26688 0.00000 3.08910 + 50 4PX 0.00000 0.00233 0.00000 -0.00243 0.00000 + 51 4PY -0.02260 0.00000 0.02470 0.00000 -0.00355 + 52 4PZ -0.00210 0.00000 0.00100 0.00000 0.01338 + 53 5PX 0.00000 -0.14571 0.00000 -0.75679 0.00000 + 54 5PY -0.47189 0.00000 0.56736 0.00000 -0.32076 + 55 5PZ -0.31817 0.00000 0.06328 0.00000 0.46546 + 56 4 H 1S -0.03243 0.05617 -0.00008 -0.03984 0.02300 + 57 2S -1.25865 2.18004 -2.60792 -0.54554 0.31497 + 58 3S -2.21956 3.84439 0.26688 2.67524 -1.54455 + 59 4PX -0.00878 0.01753 -0.02139 0.00206 -0.00259 + 60 4PY -0.00740 0.00878 -0.01235 0.00259 0.00094 + 61 4PZ 0.00105 -0.00182 0.00100 0.01158 -0.00669 + 62 5PX -0.26743 0.31749 -0.49135 0.05137 -0.46659 + 63 5PY -0.00869 0.26743 -0.28368 0.46659 0.48740 + 64 5PZ 0.15909 -0.27555 0.06328 0.40310 -0.23273 + 65 5 H 1S -0.03243 -0.05617 -0.00008 0.03984 0.02300 + 66 2S -1.25865 -2.18004 -2.60792 0.54554 0.31497 + 67 3S -2.21956 -3.84439 0.26688 -2.67524 -1.54455 + 68 4PX 0.00878 0.01753 0.02139 0.00206 0.00259 + 69 4PY -0.00740 -0.00878 -0.01235 -0.00259 0.00094 + 70 4PZ 0.00105 0.00182 0.00100 -0.01158 -0.00669 + 71 5PX 0.26743 0.31749 0.49135 0.05137 0.46659 + 72 5PY -0.00869 -0.26743 -0.28368 -0.46659 0.48740 + 73 5PZ 0.15909 0.27555 0.06328 -0.40310 -0.23273 + 74 6 H 1S -0.06486 0.00000 0.00008 0.00000 -0.04601 + 75 2S -2.51730 0.00000 2.60792 0.00000 -0.62994 + 76 3S -4.43912 0.00000 -0.26688 0.00000 3.08910 + 77 4PX 0.00000 0.00233 0.00000 0.00243 0.00000 + 78 4PY -0.02260 0.00000 0.02470 0.00000 0.00355 + 79 4PZ -0.00210 0.00000 0.00100 0.00000 -0.01338 + 80 5PX 0.00000 -0.14571 0.00000 0.75679 0.00000 + 81 5PY -0.47189 0.00000 0.56736 0.00000 0.32076 + 82 5PZ -0.31817 0.00000 0.06328 0.00000 -0.46546 + 83 7 H 1S 0.03243 0.05617 0.00008 0.03984 0.02300 + 84 2S 1.25865 2.18004 2.60792 0.54554 0.31497 + 85 3S 2.21956 3.84439 -0.26688 -2.67524 -1.54455 + 86 4PX 0.00878 0.01753 0.02139 -0.00206 -0.00259 + 87 4PY -0.00740 -0.00878 -0.01235 0.00259 -0.00094 + 88 4PZ 0.00105 0.00182 0.00100 0.01158 0.00669 + 89 5PX 0.26743 0.31749 0.49135 -0.05137 -0.46659 + 90 5PY -0.00869 -0.26743 -0.28368 0.46659 -0.48740 + 91 5PZ 0.15909 0.27555 0.06328 0.40310 0.23273 + 92 8 H 1S 0.03243 -0.05617 0.00008 -0.03984 0.02300 + 93 2S 1.25865 -2.18004 2.60792 -0.54554 0.31497 + 94 3S 2.21956 -3.84439 -0.26688 2.67524 -1.54455 + 95 4PX -0.00878 0.01753 -0.02139 -0.00206 0.00259 + 96 4PY -0.00740 0.00878 -0.01235 -0.00259 -0.00094 + 97 4PZ 0.00105 -0.00182 0.00100 -0.01158 0.00669 + 98 5PX -0.26743 0.31749 -0.49135 -0.05137 0.46659 + 99 5PY -0.00869 0.26743 -0.28368 -0.46659 -0.48740 + 100 5PZ 0.15909 -0.27555 0.06328 -0.40310 0.23273 + 26 27 28 29 30 + (EU)--V (EU)--V (EU)--V (EU)--V (A2U)--V + Eigenvalues -- 0.29998 0.29998 0.37708 0.37708 0.38128 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01091 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.06769 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.17178 + 4 4S 0.00000 0.00000 0.00000 0.00000 9.70884 + 5 5PX 0.00000 0.15910 0.00000 0.00697 0.00000 + 6 5PY -0.15910 0.00000 -0.00697 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.23540 + 8 6PX 0.00000 0.34483 0.00000 -0.92111 0.00000 + 9 6PY -0.34483 0.00000 0.92111 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -2.31160 + 11 7PX 0.00000 0.30963 0.00000 -0.23129 0.00000 + 12 7PY -0.30963 0.00000 0.23129 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -4.67088 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.06942 + 15 8D+1 0.00000 -0.04142 0.00000 0.04756 0.00000 + 16 8D-1 0.04142 0.00000 -0.04756 0.00000 0.00000 + 17 8D+2 -0.03714 0.00000 -0.04831 0.00000 0.00000 + 18 8D-2 0.00000 0.03714 0.00000 0.04831 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.59805 + 20 9D+1 0.00000 0.15932 0.00000 -0.52364 0.00000 + 21 9D-1 -0.15932 0.00000 0.52364 0.00000 0.00000 + 22 9D+2 0.44453 0.00000 0.90525 0.00000 0.00000 + 23 9D-2 0.00000 -0.44453 0.00000 -0.90525 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01091 + 25 2S 0.00000 0.00000 0.00000 0.00000 0.06769 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.17178 + 27 4S 0.00000 0.00000 0.00000 0.00000 -9.70884 + 28 5PX 0.00000 0.15910 0.00000 0.00697 0.00000 + 29 5PY -0.15910 0.00000 -0.00697 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.23540 + 31 6PX 0.00000 0.34483 0.00000 -0.92111 0.00000 + 32 6PY -0.34483 0.00000 0.92111 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 -2.31160 + 34 7PX 0.00000 0.30963 0.00000 -0.23129 0.00000 + 35 7PY -0.30963 0.00000 0.23129 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -4.67088 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.06942 + 38 8D+1 0.00000 0.04142 0.00000 -0.04756 0.00000 + 39 8D-1 -0.04142 0.00000 0.04756 0.00000 0.00000 + 40 8D+2 0.03714 0.00000 0.04831 0.00000 0.00000 + 41 8D-2 0.00000 -0.03714 0.00000 -0.04831 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.59805 + 43 9D+1 0.00000 -0.15932 0.00000 0.52364 0.00000 + 44 9D-1 0.15932 0.00000 -0.52364 0.00000 0.00000 + 45 9D+2 -0.44453 0.00000 -0.90525 0.00000 0.00000 + 46 9D-2 0.00000 0.44453 0.00000 0.90525 0.00000 + 47 3 H 1S 0.15040 0.00000 -0.00650 0.00000 -0.03685 + 48 2S 1.29783 0.00000 -0.50544 0.00000 0.66551 + 49 3S -0.03945 0.00000 -0.22480 0.00000 1.38184 + 50 4PX 0.00000 0.01018 0.00000 0.01608 0.00000 + 51 4PY 0.00892 0.00000 0.00829 0.00000 -0.00217 + 52 4PZ 0.00059 0.00000 0.00115 0.00000 0.01811 + 53 5PX 0.00000 0.36130 0.00000 1.09915 0.00000 + 54 5PY 0.19656 0.00000 0.67894 0.00000 -0.62280 + 55 5PZ 0.39071 0.00000 -0.74503 0.00000 0.12481 + 56 4 H 1S -0.07520 0.13025 0.00325 -0.00563 -0.03685 + 57 2S -0.64892 1.12395 0.25272 -0.43772 0.66551 + 58 3S 0.01973 -0.03417 0.11240 -0.19469 1.38184 + 59 4PX 0.00827 -0.00414 0.01055 -0.00219 0.00188 + 60 4PY -0.00541 -0.00827 -0.00999 -0.01055 0.00108 + 61 4PZ -0.00030 0.00051 -0.00058 0.00100 0.01811 + 62 5PX 0.24156 -0.05709 0.76994 -0.23441 0.53936 + 63 5PY -0.22184 -0.24156 -0.65463 -0.76994 0.31140 + 64 5PZ -0.19536 0.33837 0.37251 -0.64521 0.12481 + 65 5 H 1S -0.07520 -0.13025 0.00325 0.00563 -0.03685 + 66 2S -0.64892 -1.12395 0.25272 0.43772 0.66551 + 67 3S 0.01973 0.03417 0.11240 0.19469 1.38184 + 68 4PX -0.00827 -0.00414 -0.01055 -0.00219 -0.00188 + 69 4PY -0.00541 0.00827 -0.00999 0.01055 0.00108 + 70 4PZ -0.00030 -0.00051 -0.00058 -0.00100 0.01811 + 71 5PX -0.24156 -0.05709 -0.76994 -0.23441 -0.53936 + 72 5PY -0.22184 0.24156 -0.65463 0.76994 0.31140 + 73 5PZ -0.19536 -0.33837 0.37251 0.64521 0.12481 + 74 6 H 1S -0.15040 0.00000 0.00650 0.00000 0.03685 + 75 2S -1.29783 0.00000 0.50544 0.00000 -0.66551 + 76 3S 0.03945 0.00000 0.22480 0.00000 -1.38184 + 77 4PX 0.00000 0.01018 0.00000 0.01608 0.00000 + 78 4PY 0.00892 0.00000 0.00829 0.00000 -0.00217 + 79 4PZ 0.00059 0.00000 0.00115 0.00000 0.01811 + 80 5PX 0.00000 0.36130 0.00000 1.09915 0.00000 + 81 5PY 0.19656 0.00000 0.67894 0.00000 -0.62280 + 82 5PZ 0.39071 0.00000 -0.74503 0.00000 0.12481 + 83 7 H 1S 0.07520 0.13025 -0.00325 -0.00563 0.03685 + 84 2S 0.64892 1.12395 -0.25272 -0.43772 -0.66551 + 85 3S -0.01973 -0.03417 -0.11240 -0.19469 -1.38184 + 86 4PX -0.00827 -0.00414 -0.01055 -0.00219 -0.00188 + 87 4PY -0.00541 0.00827 -0.00999 0.01055 0.00108 + 88 4PZ -0.00030 -0.00051 -0.00058 -0.00100 0.01811 + 89 5PX -0.24156 -0.05709 -0.76994 -0.23441 -0.53936 + 90 5PY -0.22184 0.24156 -0.65463 0.76994 0.31140 + 91 5PZ -0.19536 -0.33837 0.37251 0.64521 0.12481 + 92 8 H 1S 0.07520 -0.13025 -0.00325 0.00563 0.03685 + 93 2S 0.64892 -1.12395 -0.25272 0.43772 -0.66551 + 94 3S -0.01973 0.03417 -0.11240 0.19469 -1.38184 + 95 4PX 0.00827 -0.00414 0.01055 -0.00219 0.00188 + 96 4PY -0.00541 -0.00827 -0.00999 -0.01055 0.00108 + 97 4PZ -0.00030 0.00051 -0.00058 0.00100 0.01811 + 98 5PX 0.24156 -0.05709 0.76994 -0.23441 0.53936 + 99 5PY -0.22184 -0.24156 -0.65463 -0.76994 0.31140 + 100 5PZ -0.19536 0.33837 0.37251 -0.64521 0.12481 + 31 32 33 34 35 + (A1G)--V (A2U)--V (EG)--V (EG)--V (A1G)--V + Eigenvalues -- 0.38864 0.42010 0.42613 0.42613 0.46192 + 1 1 C 1S -0.04375 -0.05648 0.00000 0.00000 -0.06395 + 2 2S 0.04808 0.25990 0.00000 0.00000 0.04620 + 3 3S 1.04238 -1.63420 0.00000 0.00000 2.09449 + 4 4S 2.26693 16.21843 0.00000 0.00000 5.14617 + 5 5PX 0.00000 0.00000 0.00000 0.15608 0.00000 + 6 5PY 0.00000 0.00000 -0.15608 0.00000 0.00000 + 7 5PZ -0.05086 -0.08621 0.00000 0.00000 0.15170 + 8 6PX 0.00000 0.00000 0.00000 2.26936 0.00000 + 9 6PY 0.00000 0.00000 -2.26936 0.00000 0.00000 + 10 6PZ -0.63298 5.77493 0.00000 0.00000 1.19468 + 11 7PX 0.00000 0.00000 0.00000 3.21277 0.00000 + 12 7PY 0.00000 0.00000 -3.21277 0.00000 0.00000 + 13 7PZ -1.26112 -1.90139 0.00000 0.00000 0.76382 + 14 8D 0 0.03759 -0.06690 0.00000 0.00000 -0.01046 + 15 8D+1 0.00000 0.00000 0.00000 -0.02315 0.00000 + 16 8D-1 0.00000 0.00000 0.02315 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.04083 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.04083 0.00000 + 19 9D 0 -0.21083 -1.74141 0.00000 0.00000 -0.10722 + 20 9D+1 0.00000 0.00000 0.00000 1.53188 0.00000 + 21 9D-1 0.00000 0.00000 -1.53188 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.12551 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -0.12551 0.00000 + 24 2 C 1S -0.04375 0.05648 0.00000 0.00000 -0.06395 + 25 2S 0.04808 -0.25990 0.00000 0.00000 0.04620 + 26 3S 1.04238 1.63420 0.00000 0.00000 2.09449 + 27 4S 2.26693 -16.21843 0.00000 0.00000 5.14617 + 28 5PX 0.00000 0.00000 0.00000 -0.15608 0.00000 + 29 5PY 0.00000 0.00000 0.15608 0.00000 0.00000 + 30 5PZ 0.05086 -0.08621 0.00000 0.00000 -0.15170 + 31 6PX 0.00000 0.00000 0.00000 -2.26936 0.00000 + 32 6PY 0.00000 0.00000 2.26936 0.00000 0.00000 + 33 6PZ 0.63298 5.77493 0.00000 0.00000 -1.19468 + 34 7PX 0.00000 0.00000 0.00000 -3.21277 0.00000 + 35 7PY 0.00000 0.00000 3.21277 0.00000 0.00000 + 36 7PZ 1.26112 -1.90139 0.00000 0.00000 -0.76382 + 37 8D 0 0.03759 0.06690 0.00000 0.00000 -0.01046 + 38 8D+1 0.00000 0.00000 0.00000 -0.02315 0.00000 + 39 8D-1 0.00000 0.00000 0.02315 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.04083 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 -0.04083 0.00000 + 42 9D 0 -0.21083 1.74141 0.00000 0.00000 -0.10722 + 43 9D+1 0.00000 0.00000 0.00000 1.53188 0.00000 + 44 9D-1 0.00000 0.00000 -1.53188 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.12551 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 -0.12551 0.00000 + 47 3 H 1S -0.04038 -0.04755 -0.01533 0.00000 -0.04141 + 48 2S -1.25771 -3.91870 5.51160 0.00000 -2.41210 + 49 3S -0.22738 -0.68275 1.44236 0.00000 -0.61298 + 50 4PX 0.00000 0.00000 0.00000 -0.01129 0.00000 + 51 4PY 0.00368 0.01228 -0.01610 0.00000 0.01646 + 52 4PZ -0.00166 -0.01614 0.00604 0.00000 0.00596 + 53 5PX 0.00000 0.00000 0.00000 -0.76299 0.00000 + 54 5PY -0.18117 0.30373 -1.30080 0.00000 0.00947 + 55 5PZ 0.76021 -0.11622 0.42312 0.00000 -0.26375 + 56 4 H 1S -0.04038 -0.04755 0.00766 -0.01327 -0.04141 + 57 2S -1.25771 -3.91870 -2.75580 4.77318 -2.41210 + 58 3S -0.22738 -0.68275 -0.72118 1.24912 -0.61298 + 59 4PX -0.00318 -0.01064 -0.01186 0.00926 -0.01426 + 60 4PY -0.00184 -0.00614 0.00444 0.01186 -0.00823 + 61 4PZ -0.00166 -0.01614 -0.00302 0.00523 0.00596 + 62 5PX 0.15690 -0.26304 -0.89365 0.78485 -0.00820 + 63 5PY 0.09058 -0.15186 0.24705 0.89365 -0.00474 + 64 5PZ 0.76021 -0.11622 -0.21156 0.36643 -0.26375 + 65 5 H 1S -0.04038 -0.04755 0.00766 0.01327 -0.04141 + 66 2S -1.25771 -3.91870 -2.75580 -4.77318 -2.41210 + 67 3S -0.22738 -0.68275 -0.72118 -1.24912 -0.61298 + 68 4PX 0.00318 0.01064 0.01186 0.00926 0.01426 + 69 4PY -0.00184 -0.00614 0.00444 -0.01186 -0.00823 + 70 4PZ -0.00166 -0.01614 -0.00302 -0.00523 0.00596 + 71 5PX -0.15690 0.26304 0.89365 0.78485 0.00820 + 72 5PY 0.09058 -0.15186 0.24705 -0.89365 -0.00474 + 73 5PZ 0.76021 -0.11622 -0.21156 -0.36643 -0.26375 + 74 6 H 1S -0.04038 0.04755 -0.01533 0.00000 -0.04141 + 75 2S -1.25771 3.91870 5.51160 0.00000 -2.41210 + 76 3S -0.22738 0.68275 1.44236 0.00000 -0.61298 + 77 4PX 0.00000 0.00000 0.00000 0.01129 0.00000 + 78 4PY -0.00368 0.01228 0.01610 0.00000 -0.01646 + 79 4PZ 0.00166 -0.01614 -0.00604 0.00000 -0.00596 + 80 5PX 0.00000 0.00000 0.00000 0.76299 0.00000 + 81 5PY 0.18117 0.30373 1.30080 0.00000 -0.00947 + 82 5PZ -0.76021 -0.11622 -0.42312 0.00000 0.26375 + 83 7 H 1S -0.04038 0.04755 0.00766 0.01327 -0.04141 + 84 2S -1.25771 3.91870 -2.75580 -4.77318 -2.41210 + 85 3S -0.22738 0.68275 -0.72118 -1.24912 -0.61298 + 86 4PX -0.00318 0.01064 -0.01186 -0.00926 -0.01426 + 87 4PY 0.00184 -0.00614 -0.00444 0.01186 0.00823 + 88 4PZ 0.00166 -0.01614 0.00302 0.00523 -0.00596 + 89 5PX 0.15690 0.26304 -0.89365 -0.78485 -0.00820 + 90 5PY -0.09058 -0.15186 -0.24705 0.89365 0.00474 + 91 5PZ -0.76021 -0.11622 0.21156 0.36643 0.26375 + 92 8 H 1S -0.04038 0.04755 0.00766 -0.01327 -0.04141 + 93 2S -1.25771 3.91870 -2.75580 4.77318 -2.41210 + 94 3S -0.22738 0.68275 -0.72118 1.24912 -0.61298 + 95 4PX 0.00318 -0.01064 0.01186 -0.00926 0.01426 + 96 4PY 0.00184 -0.00614 -0.00444 -0.01186 0.00823 + 97 4PZ 0.00166 -0.01614 0.00302 -0.00523 -0.00596 + 98 5PX -0.15690 -0.26304 0.89365 -0.78485 0.00820 + 99 5PY -0.09058 -0.15186 -0.24705 -0.89365 0.00474 + 100 5PZ -0.76021 -0.11622 0.21156 -0.36643 0.26375 + 36 37 38 39 40 + (EU)--V (EU)--V (A1U)--V (EG)--V (EG)--V + Eigenvalues -- 0.48164 0.48164 0.48464 0.54857 0.54857 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.13829 0.00000 0.00709 0.00000 + 6 5PY -0.13829 0.00000 0.00000 0.00000 0.00709 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 3.49318 0.00000 -1.20108 0.00000 + 9 6PY -3.49318 0.00000 0.00000 0.00000 -1.20108 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 2.68994 0.00000 -0.22420 0.00000 + 12 7PY -2.68994 0.00000 0.00000 0.00000 -0.22420 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.03937 0.00000 -0.03856 0.00000 + 16 8D-1 -0.03937 0.00000 0.00000 0.00000 -0.03856 + 17 8D+2 0.04536 0.00000 0.00000 0.00000 0.01604 + 18 8D-2 0.00000 -0.04536 0.00000 0.01604 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.45040 0.00000 1.47847 0.00000 + 21 9D-1 -0.45040 0.00000 0.00000 0.00000 1.47847 + 22 9D+2 0.48854 0.00000 0.00000 0.00000 0.35582 + 23 9D-2 0.00000 -0.48854 0.00000 0.35582 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.13829 0.00000 -0.00709 0.00000 + 29 5PY -0.13829 0.00000 0.00000 0.00000 -0.00709 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 3.49318 0.00000 1.20108 0.00000 + 32 6PY -3.49318 0.00000 0.00000 0.00000 1.20108 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 2.68994 0.00000 0.22420 0.00000 + 35 7PY -2.68994 0.00000 0.00000 0.00000 0.22420 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 -0.03937 0.00000 -0.03856 0.00000 + 39 8D-1 0.03937 0.00000 0.00000 0.00000 -0.03856 + 40 8D+2 -0.04536 0.00000 0.00000 0.00000 0.01604 + 41 8D-2 0.00000 0.04536 0.00000 0.01604 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 -0.45040 0.00000 1.47847 0.00000 + 44 9D-1 0.45040 0.00000 0.00000 0.00000 1.47847 + 45 9D+2 -0.48854 0.00000 0.00000 0.00000 0.35582 + 46 9D-2 0.00000 0.48854 0.00000 0.35582 0.00000 + 47 3 H 1S -0.04459 0.00000 0.00000 0.00000 -0.02245 + 48 2S 6.04778 0.00000 0.00000 0.00000 -1.33563 + 49 3S 3.10310 0.00000 0.00000 0.00000 0.11899 + 50 4PX 0.00000 -0.00577 -0.02019 -0.01149 0.00000 + 51 4PY -0.02905 0.00000 0.00000 0.00000 -0.02111 + 52 4PZ -0.00700 0.00000 0.00000 0.00000 -0.00855 + 53 5PX 0.00000 -0.63209 0.86132 0.40056 0.00000 + 54 5PY -1.07746 0.00000 0.00000 0.00000 1.31572 + 55 5PZ -0.92852 0.00000 0.00000 0.00000 -1.35172 + 56 4 H 1S 0.02230 -0.03862 0.00000 0.01944 0.01123 + 57 2S -3.02389 5.23753 0.00000 1.15669 0.66781 + 58 3S -1.55155 2.68737 0.00000 -0.10305 -0.05950 + 59 4PX -0.01508 0.02035 0.01010 -0.01871 -0.00417 + 60 4PY -0.00294 0.01508 -0.01749 -0.00417 -0.01390 + 61 4PZ 0.00350 -0.00606 0.00000 0.00741 0.00428 + 62 5PX -0.74025 0.65007 -0.43066 1.08693 0.39628 + 63 5PY 0.20470 0.74025 0.74593 0.39628 0.62935 + 64 5PZ 0.46426 -0.80412 0.00000 1.17063 0.67586 + 65 5 H 1S 0.02230 0.03862 0.00000 -0.01944 0.01123 + 66 2S -3.02389 -5.23753 0.00000 -1.15669 0.66781 + 67 3S -1.55155 -2.68737 0.00000 0.10305 -0.05950 + 68 4PX 0.01508 0.02035 0.01010 -0.01871 0.00417 + 69 4PY -0.00294 -0.01508 0.01749 0.00417 -0.01390 + 70 4PZ 0.00350 0.00606 0.00000 -0.00741 0.00428 + 71 5PX 0.74025 0.65007 -0.43066 1.08693 -0.39628 + 72 5PY 0.20470 -0.74025 -0.74593 -0.39628 0.62935 + 73 5PZ 0.46426 0.80412 0.00000 -1.17063 0.67586 + 74 6 H 1S 0.04459 0.00000 0.00000 0.00000 -0.02245 + 75 2S -6.04778 0.00000 0.00000 0.00000 -1.33563 + 76 3S -3.10310 0.00000 0.00000 0.00000 0.11899 + 77 4PX 0.00000 -0.00577 -0.02019 0.01149 0.00000 + 78 4PY -0.02905 0.00000 0.00000 0.00000 0.02111 + 79 4PZ -0.00700 0.00000 0.00000 0.00000 0.00855 + 80 5PX 0.00000 -0.63209 0.86132 -0.40056 0.00000 + 81 5PY -1.07746 0.00000 0.00000 0.00000 -1.31572 + 82 5PZ -0.92852 0.00000 0.00000 0.00000 1.35172 + 83 7 H 1S -0.02230 -0.03862 0.00000 -0.01944 0.01123 + 84 2S 3.02389 5.23753 0.00000 -1.15669 0.66781 + 85 3S 1.55155 2.68737 0.00000 0.10305 -0.05950 + 86 4PX 0.01508 0.02035 0.01010 0.01871 -0.00417 + 87 4PY -0.00294 -0.01508 0.01749 -0.00417 0.01390 + 88 4PZ 0.00350 0.00606 0.00000 0.00741 -0.00428 + 89 5PX 0.74025 0.65007 -0.43066 -1.08693 0.39628 + 90 5PY 0.20470 -0.74025 -0.74593 0.39628 -0.62935 + 91 5PZ 0.46426 0.80412 0.00000 1.17063 -0.67586 + 92 8 H 1S -0.02230 0.03862 0.00000 0.01944 0.01123 + 93 2S 3.02389 -5.23753 0.00000 1.15669 0.66781 + 94 3S 1.55155 -2.68737 0.00000 -0.10305 -0.05950 + 95 4PX -0.01508 0.02035 0.01010 0.01871 0.00417 + 96 4PY -0.00294 0.01508 -0.01749 0.00417 0.01390 + 97 4PZ 0.00350 -0.00606 0.00000 -0.00741 -0.00428 + 98 5PX -0.74025 0.65007 -0.43066 -1.08693 -0.39628 + 99 5PY 0.20470 0.74025 0.74593 -0.39628 -0.62935 + 100 5PZ 0.46426 -0.80412 0.00000 -1.17063 -0.67586 + 41 42 43 44 45 + (A2U)--V (A1G)--V (A2G)--V (EU)--V (EU)--V + Eigenvalues -- 0.58032 0.58112 0.58787 0.61441 0.61441 + 1 1 C 1S -0.05718 -0.09441 0.00000 0.00000 0.00000 + 2 2S -0.05286 -0.10846 0.00000 0.00000 0.00000 + 3 3S 5.60858 7.75220 0.00000 0.00000 0.00000 + 4 4S 10.05536 3.05690 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.20565 + 6 5PY 0.00000 0.00000 0.00000 0.20565 0.00000 + 7 5PZ 0.23814 0.04980 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.34698 + 9 6PY 0.00000 0.00000 0.00000 -0.34698 0.00000 + 10 6PZ 3.90756 1.34300 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.48308 + 12 7PY 0.00000 0.00000 0.00000 0.48308 0.00000 + 13 7PZ -0.76223 0.51399 0.00000 0.00000 0.00000 + 14 8D 0 -0.03868 -0.00402 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02112 + 16 8D-1 0.00000 0.00000 0.00000 -0.02112 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00072 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00072 + 19 9D 0 0.34416 -0.27723 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.97534 + 21 9D-1 0.00000 0.00000 0.00000 -0.97534 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 1.43710 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -1.43710 + 24 2 C 1S 0.05718 -0.09441 0.00000 0.00000 0.00000 + 25 2S 0.05286 -0.10846 0.00000 0.00000 0.00000 + 26 3S -5.60858 7.75220 0.00000 0.00000 0.00000 + 27 4S -10.05536 3.05690 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.20565 + 29 5PY 0.00000 0.00000 0.00000 0.20565 0.00000 + 30 5PZ 0.23814 -0.04980 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.34698 + 32 6PY 0.00000 0.00000 0.00000 -0.34698 0.00000 + 33 6PZ 3.90756 -1.34300 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.48308 + 35 7PY 0.00000 0.00000 0.00000 0.48308 0.00000 + 36 7PZ -0.76223 -0.51399 0.00000 0.00000 0.00000 + 37 8D 0 0.03868 -0.00402 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02112 + 39 8D-1 0.00000 0.00000 0.00000 0.02112 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 -0.00072 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00072 + 42 9D 0 -0.34416 -0.27723 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.97534 + 44 9D-1 0.00000 0.00000 0.00000 0.97534 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -1.43710 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 1.43710 + 47 3 H 1S -0.05018 0.00760 0.00000 -0.18339 0.00000 + 48 2S -3.68130 -3.01137 0.00000 2.20959 0.00000 + 49 3S -0.71186 -0.45202 0.00000 -0.88712 0.00000 + 50 4PX 0.00000 0.00000 -0.02493 0.00000 -0.01679 + 51 4PY 0.00752 -0.00158 0.00000 0.00140 0.00000 + 52 4PZ 0.00213 0.00319 0.00000 -0.03644 0.00000 + 53 5PX 0.00000 0.00000 1.12441 0.00000 0.96501 + 54 5PY 1.40469 1.34314 0.00000 -0.52753 0.00000 + 55 5PZ -0.17951 0.44330 0.00000 0.98915 0.00000 + 56 4 H 1S -0.05018 0.00760 0.00000 0.09170 -0.15882 + 57 2S -3.68130 -3.01137 0.00000 -1.10480 1.91357 + 58 3S -0.71186 -0.45202 0.00000 0.44356 -0.76827 + 59 4PX -0.00651 0.00136 0.01246 -0.00667 -0.00525 + 60 4PY -0.00376 0.00079 -0.02159 0.01295 0.00667 + 61 4PZ 0.00213 0.00319 0.00000 0.01822 -0.03156 + 62 5PX -1.21649 -1.16319 -0.56221 0.18944 0.63690 + 63 5PY -0.70234 -0.67157 0.97377 -0.85564 -0.18944 + 64 5PZ -0.17951 0.44330 0.00000 -0.49458 0.85663 + 65 5 H 1S -0.05018 0.00760 0.00000 0.09170 0.15882 + 66 2S -3.68130 -3.01137 0.00000 -1.10480 -1.91357 + 67 3S -0.71186 -0.45202 0.00000 0.44356 0.76827 + 68 4PX 0.00651 -0.00136 0.01246 0.00667 -0.00525 + 69 4PY -0.00376 0.00079 0.02159 0.01295 -0.00667 + 70 4PZ 0.00213 0.00319 0.00000 0.01822 0.03156 + 71 5PX 1.21649 1.16319 -0.56221 -0.18944 0.63690 + 72 5PY -0.70234 -0.67157 -0.97377 -0.85564 0.18944 + 73 5PZ -0.17951 0.44330 0.00000 -0.49458 -0.85663 + 74 6 H 1S 0.05018 0.00760 0.00000 0.18339 0.00000 + 75 2S 3.68130 -3.01137 0.00000 -2.20959 0.00000 + 76 3S 0.71186 -0.45202 0.00000 0.88712 0.00000 + 77 4PX 0.00000 0.00000 0.02493 0.00000 -0.01679 + 78 4PY 0.00752 0.00158 0.00000 0.00140 0.00000 + 79 4PZ 0.00213 -0.00319 0.00000 -0.03644 0.00000 + 80 5PX 0.00000 0.00000 -1.12441 0.00000 0.96501 + 81 5PY 1.40469 -1.34314 0.00000 -0.52753 0.00000 + 82 5PZ -0.17951 -0.44330 0.00000 0.98915 0.00000 + 83 7 H 1S 0.05018 0.00760 0.00000 -0.09170 -0.15882 + 84 2S 3.68130 -3.01137 0.00000 1.10480 1.91357 + 85 3S 0.71186 -0.45202 0.00000 -0.44356 -0.76827 + 86 4PX 0.00651 0.00136 -0.01246 0.00667 -0.00525 + 87 4PY -0.00376 -0.00079 -0.02159 0.01295 -0.00667 + 88 4PZ 0.00213 -0.00319 0.00000 0.01822 0.03156 + 89 5PX 1.21649 -1.16319 0.56221 -0.18944 0.63690 + 90 5PY -0.70234 0.67157 0.97377 -0.85564 0.18944 + 91 5PZ -0.17951 -0.44330 0.00000 -0.49458 -0.85663 + 92 8 H 1S 0.05018 0.00760 0.00000 -0.09170 0.15882 + 93 2S 3.68130 -3.01137 0.00000 1.10480 -1.91357 + 94 3S 0.71186 -0.45202 0.00000 -0.44356 0.76827 + 95 4PX -0.00651 -0.00136 -0.01246 -0.00667 -0.00525 + 96 4PY -0.00376 -0.00079 0.02159 0.01295 0.00667 + 97 4PZ 0.00213 -0.00319 0.00000 0.01822 -0.03156 + 98 5PX -1.21649 1.16319 0.56221 0.18944 0.63690 + 99 5PY -0.70234 0.67157 -0.97377 -0.85564 -0.18944 + 100 5PZ -0.17951 -0.44330 0.00000 -0.49458 0.85663 + 46 47 48 49 50 + (EG)--V (EG)--V (EG)--V (EG)--V (A2U)--V + Eigenvalues -- 0.63101 0.63101 0.65733 0.65733 0.71721 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.14869 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.01229 + 3 3S 0.00000 0.00000 0.00000 0.00000 -8.65728 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.51491 + 5 5PX 0.00000 -0.00636 0.00000 -0.22854 0.00000 + 6 5PY 0.00636 0.00000 0.22854 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.34502 + 8 6PX 0.00000 6.85419 0.00000 1.98886 0.00000 + 9 6PY -6.85419 0.00000 -1.98886 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 9.93083 + 11 7PX 0.00000 0.59050 0.00000 -1.56531 0.00000 + 12 7PY -0.59050 0.00000 1.56531 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 2.39944 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.01008 + 15 8D+1 0.00000 0.00746 0.00000 0.00025 0.00000 + 16 8D-1 -0.00746 0.00000 -0.00025 0.00000 0.00000 + 17 8D+2 0.00368 0.00000 -0.00987 0.00000 0.00000 + 18 8D-2 0.00000 -0.00368 0.00000 0.00987 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -2.54693 + 20 9D+1 0.00000 0.06851 0.00000 -0.06220 0.00000 + 21 9D-1 -0.06851 0.00000 0.06220 0.00000 0.00000 + 22 9D+2 1.00861 0.00000 2.18080 0.00000 0.00000 + 23 9D-2 0.00000 -1.00861 0.00000 -2.18080 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.14869 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.01229 + 26 3S 0.00000 0.00000 0.00000 0.00000 8.65728 + 27 4S 0.00000 0.00000 0.00000 0.00000 1.51491 + 28 5PX 0.00000 0.00636 0.00000 0.22854 0.00000 + 29 5PY -0.00636 0.00000 -0.22854 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.34502 + 31 6PX 0.00000 -6.85419 0.00000 -1.98886 0.00000 + 32 6PY 6.85419 0.00000 1.98886 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 9.93083 + 34 7PX 0.00000 -0.59050 0.00000 1.56531 0.00000 + 35 7PY 0.59050 0.00000 -1.56531 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 2.39944 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01008 + 38 8D+1 0.00000 0.00746 0.00000 0.00025 0.00000 + 39 8D-1 -0.00746 0.00000 -0.00025 0.00000 0.00000 + 40 8D+2 0.00368 0.00000 -0.00987 0.00000 0.00000 + 41 8D-2 0.00000 -0.00368 0.00000 0.00987 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 2.54693 + 43 9D+1 0.00000 0.06851 0.00000 -0.06220 0.00000 + 44 9D-1 -0.06851 0.00000 0.06220 0.00000 0.00000 + 45 9D+2 1.00861 0.00000 2.18080 0.00000 0.00000 + 46 9D-2 0.00000 -1.00861 0.00000 -2.18080 0.00000 + 47 3 H 1S 0.03662 0.00000 -0.11097 0.00000 0.02085 + 48 2S 12.94422 0.00000 6.57271 0.00000 -2.20596 + 49 3S 0.41428 0.00000 -1.96362 0.00000 -0.90723 + 50 4PX 0.00000 -0.01470 0.00000 -0.03724 0.00000 + 51 4PY 0.00314 0.00000 -0.01007 0.00000 -0.00367 + 52 4PZ -0.01521 0.00000 -0.01349 0.00000 0.01052 + 53 5PX 0.00000 0.40344 0.00000 1.85416 0.00000 + 54 5PY -4.91120 0.00000 -1.77481 0.00000 0.28838 + 55 5PZ -2.24682 0.00000 -1.26576 0.00000 -0.52569 + 56 4 H 1S -0.01831 0.03172 0.05548 -0.09610 0.02085 + 57 2S -6.47211 11.21002 -3.28635 5.69213 -2.20596 + 58 3S -0.20714 0.35878 0.98181 -1.70054 -0.90723 + 59 4PX -0.00500 -0.00603 -0.02049 -0.00176 0.00318 + 60 4PY 0.01181 0.00500 0.02541 0.02049 0.00183 + 61 4PZ 0.00760 -0.01317 0.00675 -0.01168 0.01052 + 62 5PX -1.95192 3.78426 0.03436 1.79465 -0.24975 + 63 5PY -1.53038 1.95192 -1.83432 -0.03436 -0.14419 + 64 5PZ 1.12341 -1.94580 0.63288 -1.09618 -0.52569 + 65 5 H 1S -0.01831 -0.03172 0.05548 0.09610 0.02085 + 66 2S -6.47211 -11.21002 -3.28635 -5.69213 -2.20596 + 67 3S -0.20714 -0.35878 0.98181 1.70054 -0.90723 + 68 4PX 0.00500 -0.00603 0.02049 -0.00176 -0.00318 + 69 4PY 0.01181 -0.00500 0.02541 -0.02049 0.00183 + 70 4PZ 0.00760 0.01317 0.00675 0.01168 0.01052 + 71 5PX 1.95192 3.78426 -0.03436 1.79465 0.24975 + 72 5PY -1.53038 -1.95192 -1.83432 0.03436 -0.14419 + 73 5PZ 1.12341 1.94580 0.63288 1.09618 -0.52569 + 74 6 H 1S 0.03662 0.00000 -0.11097 0.00000 -0.02085 + 75 2S 12.94422 0.00000 6.57271 0.00000 2.20596 + 76 3S 0.41428 0.00000 -1.96362 0.00000 0.90723 + 77 4PX 0.00000 0.01470 0.00000 0.03724 0.00000 + 78 4PY -0.00314 0.00000 0.01007 0.00000 -0.00367 + 79 4PZ 0.01521 0.00000 0.01349 0.00000 0.01052 + 80 5PX 0.00000 -0.40344 0.00000 -1.85416 0.00000 + 81 5PY 4.91120 0.00000 1.77481 0.00000 0.28838 + 82 5PZ 2.24682 0.00000 1.26576 0.00000 -0.52569 + 83 7 H 1S -0.01831 -0.03172 0.05548 0.09610 -0.02085 + 84 2S -6.47211 -11.21002 -3.28635 -5.69213 2.20596 + 85 3S -0.20714 -0.35878 0.98181 1.70054 0.90723 + 86 4PX -0.00500 0.00603 -0.02049 0.00176 -0.00318 + 87 4PY -0.01181 0.00500 -0.02541 0.02049 0.00183 + 88 4PZ -0.00760 -0.01317 -0.00675 -0.01168 0.01052 + 89 5PX -1.95192 -3.78426 0.03436 -1.79465 0.24975 + 90 5PY 1.53038 1.95192 1.83432 -0.03436 -0.14419 + 91 5PZ -1.12341 -1.94580 -0.63288 -1.09618 -0.52569 + 92 8 H 1S -0.01831 0.03172 0.05548 -0.09610 -0.02085 + 93 2S -6.47211 11.21002 -3.28635 5.69213 2.20596 + 94 3S -0.20714 0.35878 0.98181 -1.70054 0.90723 + 95 4PX 0.00500 0.00603 0.02049 0.00176 0.00318 + 96 4PY -0.01181 -0.00500 -0.02541 -0.02049 0.00183 + 97 4PZ -0.00760 0.01317 -0.00675 0.01168 0.01052 + 98 5PX 1.95192 -3.78426 -0.03436 -1.79465 -0.24975 + 99 5PY 1.53038 -1.95192 1.83432 0.03436 -0.14419 + 100 5PZ -1.12341 1.94580 -0.63288 1.09618 -0.52569 + 51 52 53 54 55 + (A1G)--V (EU)--V (EU)--V (A2U)--V (EU)--V + Eigenvalues -- 0.72394 0.73247 0.73247 0.74325 0.79902 + 1 1 C 1S 0.00834 0.00000 0.00000 -0.00030 0.00000 + 2 2S -0.02941 0.00000 0.00000 -0.03699 0.00000 + 3 3S 2.91216 0.00000 0.00000 2.66371 0.00000 + 4 4S 1.86969 0.00000 0.00000 -0.32950 0.00000 + 5 5PX 0.00000 0.00000 0.06655 0.00000 0.00000 + 6 5PY 0.00000 -0.06655 0.00000 0.00000 0.06619 + 7 5PZ 0.01428 0.00000 0.00000 0.07701 0.00000 + 8 6PX 0.00000 0.00000 5.37111 0.00000 0.00000 + 9 6PY 0.00000 -5.37111 0.00000 0.00000 1.09295 + 10 6PZ -1.18019 0.00000 0.00000 8.19487 0.00000 + 11 7PX 0.00000 0.00000 -0.09532 0.00000 0.00000 + 12 7PY 0.00000 0.09532 0.00000 0.00000 0.19949 + 13 7PZ -0.43392 0.00000 0.00000 0.58566 0.00000 + 14 8D 0 0.03344 0.00000 0.00000 0.03830 0.00000 + 15 8D+1 0.00000 0.00000 0.01114 0.00000 0.00000 + 16 8D-1 0.00000 -0.01114 0.00000 0.00000 -0.00340 + 17 8D+2 0.00000 -0.01245 0.00000 0.00000 -0.02321 + 18 8D-2 0.00000 0.00000 0.01245 0.00000 0.00000 + 19 9D 0 -2.53878 0.00000 0.00000 -3.66567 0.00000 + 20 9D+1 0.00000 0.00000 0.34566 0.00000 0.00000 + 21 9D-1 0.00000 -0.34566 0.00000 0.00000 1.63094 + 22 9D+2 0.00000 0.77735 0.00000 0.00000 2.63460 + 23 9D-2 0.00000 0.00000 -0.77735 0.00000 0.00000 + 24 2 C 1S 0.00834 0.00000 0.00000 0.00030 0.00000 + 25 2S -0.02941 0.00000 0.00000 0.03699 0.00000 + 26 3S 2.91216 0.00000 0.00000 -2.66371 0.00000 + 27 4S 1.86969 0.00000 0.00000 0.32950 0.00000 + 28 5PX 0.00000 0.00000 0.06655 0.00000 0.00000 + 29 5PY 0.00000 -0.06655 0.00000 0.00000 0.06619 + 30 5PZ -0.01428 0.00000 0.00000 0.07701 0.00000 + 31 6PX 0.00000 0.00000 5.37111 0.00000 0.00000 + 32 6PY 0.00000 -5.37111 0.00000 0.00000 1.09295 + 33 6PZ 1.18019 0.00000 0.00000 8.19487 0.00000 + 34 7PX 0.00000 0.00000 -0.09532 0.00000 0.00000 + 35 7PY 0.00000 0.09532 0.00000 0.00000 0.19949 + 36 7PZ 0.43392 0.00000 0.00000 0.58566 0.00000 + 37 8D 0 0.03344 0.00000 0.00000 -0.03830 0.00000 + 38 8D+1 0.00000 0.00000 -0.01114 0.00000 0.00000 + 39 8D-1 0.00000 0.01114 0.00000 0.00000 0.00340 + 40 8D+2 0.00000 0.01245 0.00000 0.00000 0.02321 + 41 8D-2 0.00000 0.00000 -0.01245 0.00000 0.00000 + 42 9D 0 -2.53878 0.00000 0.00000 3.66567 0.00000 + 43 9D+1 0.00000 0.00000 -0.34566 0.00000 0.00000 + 44 9D-1 0.00000 0.34566 0.00000 0.00000 -1.63094 + 45 9D+2 0.00000 -0.77735 0.00000 0.00000 -2.63460 + 46 9D-2 0.00000 0.00000 0.77735 0.00000 0.00000 + 47 3 H 1S 0.03810 0.08102 0.00000 -0.01678 -0.02527 + 48 2S -1.66810 11.79830 0.00000 -5.76448 1.29026 + 49 3S -0.15950 -0.04703 0.00000 -0.27688 -0.19157 + 50 4PX 0.00000 0.00000 -0.01919 0.00000 0.00000 + 51 4PY 0.00336 0.02224 0.00000 -0.00776 -0.00546 + 52 4PZ -0.00555 -0.00858 0.00000 -0.02720 0.01322 + 53 5PX 0.00000 0.00000 1.27079 0.00000 0.00000 + 54 5PY -0.48574 -5.14060 0.00000 1.61723 0.04005 + 55 5PZ 1.24472 -1.42412 0.00000 2.22498 -1.16628 + 56 4 H 1S 0.03810 -0.04051 0.07016 -0.01678 0.01264 + 57 2S -1.66810 -5.89915 10.21762 -5.76448 -0.64513 + 58 3S -0.15950 0.02352 -0.04073 -0.27688 0.09579 + 59 4PX -0.00291 0.00132 -0.02147 0.00672 -0.00598 + 60 4PY -0.00168 0.01995 -0.00132 0.00388 0.00490 + 61 4PZ -0.00555 0.00429 -0.00743 -0.02720 -0.00661 + 62 5PX 0.42066 -1.67568 4.17315 -1.40056 0.88518 + 63 5PY 0.24287 -2.23824 1.67568 -0.80861 -1.49312 + 64 5PZ 1.24472 0.71206 -1.23332 2.22498 0.58314 + 65 5 H 1S 0.03810 -0.04051 -0.07016 -0.01678 0.01264 + 66 2S -1.66810 -5.89915 -10.21762 -5.76448 -0.64513 + 67 3S -0.15950 0.02352 0.04073 -0.27688 0.09579 + 68 4PX 0.00291 -0.00132 -0.02147 -0.00672 0.00598 + 69 4PY -0.00168 0.01995 0.00132 0.00388 0.00490 + 70 4PZ -0.00555 0.00429 0.00743 -0.02720 -0.00661 + 71 5PX -0.42066 1.67568 4.17315 1.40056 -0.88518 + 72 5PY 0.24287 -2.23824 -1.67568 -0.80861 -1.49312 + 73 5PZ 1.24472 0.71206 1.23332 2.22498 0.58314 + 74 6 H 1S 0.03810 -0.08102 0.00000 0.01678 0.02527 + 75 2S -1.66810 -11.79830 0.00000 5.76448 -1.29026 + 76 3S -0.15950 0.04703 0.00000 0.27688 0.19157 + 77 4PX 0.00000 0.00000 -0.01919 0.00000 0.00000 + 78 4PY -0.00336 0.02224 0.00000 -0.00776 -0.00546 + 79 4PZ 0.00555 -0.00858 0.00000 -0.02720 0.01322 + 80 5PX 0.00000 0.00000 1.27079 0.00000 0.00000 + 81 5PY 0.48574 -5.14060 0.00000 1.61723 0.04005 + 82 5PZ -1.24472 -1.42412 0.00000 2.22498 -1.16628 + 83 7 H 1S 0.03810 0.04051 0.07016 0.01678 -0.01264 + 84 2S -1.66810 5.89915 10.21762 5.76448 0.64513 + 85 3S -0.15950 -0.02352 -0.04073 0.27688 -0.09579 + 86 4PX -0.00291 -0.00132 -0.02147 -0.00672 0.00598 + 87 4PY 0.00168 0.01995 0.00132 0.00388 0.00490 + 88 4PZ 0.00555 0.00429 0.00743 -0.02720 -0.00661 + 89 5PX 0.42066 1.67568 4.17315 1.40056 -0.88518 + 90 5PY -0.24287 -2.23824 -1.67568 -0.80861 -1.49312 + 91 5PZ -1.24472 0.71206 1.23332 2.22498 0.58314 + 92 8 H 1S 0.03810 0.04051 -0.07016 0.01678 -0.01264 + 93 2S -1.66810 5.89915 -10.21762 5.76448 0.64513 + 94 3S -0.15950 -0.02352 0.04073 0.27688 -0.09579 + 95 4PX 0.00291 0.00132 -0.02147 0.00672 -0.00598 + 96 4PY 0.00168 0.01995 -0.00132 0.00388 0.00490 + 97 4PZ 0.00555 0.00429 -0.00743 -0.02720 -0.00661 + 98 5PX -0.42066 -1.67568 4.17315 -1.40056 0.88518 + 99 5PY -0.24287 -2.23824 1.67568 -0.80861 -1.49312 + 100 5PZ -1.24472 0.71206 -1.23332 2.22498 0.58314 + 56 57 58 59 60 + (EU)--V (EG)--V (EG)--V (EG)--V (EG)--V + Eigenvalues -- 0.79902 0.90554 0.90554 1.02467 1.02467 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.06619 0.00000 -0.05732 0.00000 -0.62527 + 6 5PY 0.00000 0.05732 0.00000 -0.62527 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 1.09295 0.00000 1.26070 0.00000 2.02048 + 9 6PY 0.00000 -1.26070 0.00000 2.02048 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.19949 0.00000 1.97865 0.00000 1.22639 + 12 7PY 0.00000 -1.97865 0.00000 1.22639 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.00340 0.00000 -0.07243 0.00000 0.09124 + 16 8D-1 0.00000 0.07243 0.00000 0.09124 0.00000 + 17 8D+2 0.00000 -0.06289 0.00000 -0.17031 0.00000 + 18 8D-2 -0.02321 0.00000 0.06289 0.00000 -0.17031 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 1.63094 0.00000 6.28207 0.00000 -0.05683 + 21 9D-1 0.00000 -6.28207 0.00000 -0.05683 0.00000 + 22 9D+2 0.00000 -0.07919 0.00000 0.94351 0.00000 + 23 9D-2 2.63460 0.00000 0.07919 0.00000 0.94351 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.06619 0.00000 0.05732 0.00000 0.62527 + 29 5PY 0.00000 -0.05732 0.00000 0.62527 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 1.09295 0.00000 -1.26070 0.00000 -2.02048 + 32 6PY 0.00000 1.26070 0.00000 -2.02048 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.19949 0.00000 -1.97865 0.00000 -1.22639 + 35 7PY 0.00000 1.97865 0.00000 -1.22639 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00340 0.00000 -0.07243 0.00000 0.09124 + 39 8D-1 0.00000 0.07243 0.00000 0.09124 0.00000 + 40 8D+2 0.00000 -0.06289 0.00000 -0.17031 0.00000 + 41 8D-2 0.02321 0.00000 0.06289 0.00000 -0.17031 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 -1.63094 0.00000 6.28207 0.00000 -0.05683 + 44 9D-1 0.00000 -6.28207 0.00000 -0.05683 0.00000 + 45 9D+2 0.00000 -0.07919 0.00000 0.94351 0.00000 + 46 9D-2 -2.63460 0.00000 0.07919 0.00000 0.94351 + 47 3 H 1S 0.00000 0.04665 0.00000 0.20972 0.00000 + 48 2S 0.00000 12.08832 0.00000 0.13446 0.00000 + 49 3S 0.00000 1.14851 0.00000 -0.44376 0.00000 + 50 4PX 0.00835 0.00000 0.00971 0.00000 -0.05328 + 51 4PY 0.00000 0.03317 0.00000 0.18033 0.00000 + 52 4PZ 0.00000 0.04029 0.00000 0.12717 0.00000 + 53 5PX -2.00418 0.00000 -0.84256 0.00000 -1.07457 + 54 5PY 0.00000 -4.33785 0.00000 -0.40449 0.00000 + 55 5PZ 0.00000 0.23641 0.00000 -0.54274 0.00000 + 56 4 H 1S 0.02189 -0.02333 0.04040 -0.10486 -0.18162 + 57 2S -1.11740 -6.04416 10.46879 -0.06723 -0.11645 + 58 3S 0.16591 -0.57425 0.99463 0.22188 0.38431 + 59 4PX -0.00201 0.01857 -0.02245 0.10115 0.12193 + 60 4PY -0.00598 0.00101 -0.01857 0.00512 0.10115 + 61 4PZ -0.01144 -0.02015 0.03489 -0.06358 -0.11013 + 62 5PX -0.47101 -2.24318 3.04275 0.29015 -0.57201 + 63 5PY 0.88518 -0.45255 2.24318 -0.90705 0.29015 + 64 5PZ 1.01003 -0.11821 0.20474 0.27137 0.47003 + 65 5 H 1S -0.02189 -0.02333 -0.04040 -0.10486 0.18162 + 66 2S 1.11740 -6.04416 -10.46879 -0.06723 0.11645 + 67 3S -0.16591 -0.57425 -0.99463 0.22188 -0.38431 + 68 4PX -0.00201 -0.01857 -0.02245 -0.10115 0.12193 + 69 4PY 0.00598 0.00101 0.01857 0.00512 -0.10115 + 70 4PZ 0.01144 -0.02015 -0.03489 -0.06358 0.11013 + 71 5PX -0.47101 2.24318 3.04275 -0.29015 -0.57201 + 72 5PY -0.88518 -0.45255 -2.24318 -0.90705 -0.29015 + 73 5PZ -1.01003 -0.11821 -0.20474 0.27137 -0.47003 + 74 6 H 1S 0.00000 0.04665 0.00000 0.20972 0.00000 + 75 2S 0.00000 12.08832 0.00000 0.13446 0.00000 + 76 3S 0.00000 1.14851 0.00000 -0.44376 0.00000 + 77 4PX 0.00835 0.00000 -0.00971 0.00000 0.05328 + 78 4PY 0.00000 -0.03317 0.00000 -0.18033 0.00000 + 79 4PZ 0.00000 -0.04029 0.00000 -0.12717 0.00000 + 80 5PX -2.00418 0.00000 0.84256 0.00000 1.07457 + 81 5PY 0.00000 4.33785 0.00000 0.40449 0.00000 + 82 5PZ 0.00000 -0.23641 0.00000 0.54274 0.00000 + 83 7 H 1S 0.02189 -0.02333 -0.04040 -0.10486 0.18162 + 84 2S -1.11740 -6.04416 -10.46879 -0.06723 0.11645 + 85 3S 0.16591 -0.57425 -0.99463 0.22188 -0.38431 + 86 4PX -0.00201 0.01857 0.02245 0.10115 -0.12193 + 87 4PY 0.00598 -0.00101 -0.01857 -0.00512 0.10115 + 88 4PZ 0.01144 0.02015 0.03489 0.06358 -0.11013 + 89 5PX -0.47101 -2.24318 -3.04275 0.29015 0.57201 + 90 5PY -0.88518 0.45255 2.24318 0.90705 0.29015 + 91 5PZ -1.01003 0.11821 0.20474 -0.27137 0.47003 + 92 8 H 1S -0.02189 -0.02333 0.04040 -0.10486 -0.18162 + 93 2S 1.11740 -6.04416 10.46879 -0.06723 -0.11645 + 94 3S -0.16591 -0.57425 0.99463 0.22188 0.38431 + 95 4PX -0.00201 -0.01857 0.02245 -0.10115 -0.12193 + 96 4PY -0.00598 -0.00101 0.01857 -0.00512 -0.10115 + 97 4PZ -0.01144 0.02015 -0.03489 0.06358 0.11013 + 98 5PX -0.47101 2.24318 -3.04275 -0.29015 0.57201 + 99 5PY 0.88518 0.45255 -2.24318 0.90705 -0.29015 + 100 5PZ 1.01003 0.11821 -0.20474 -0.27137 -0.47003 + 61 62 63 64 65 + (A1G)--V (A2U)--V (EU)--V (EU)--V (A1G)--V + Eigenvalues -- 1.11229 1.15094 1.21835 1.21835 1.27246 + 1 1 C 1S 0.02799 0.04611 0.00000 0.00000 0.00777 + 2 2S -0.32448 -0.36502 0.00000 0.00000 0.26062 + 3 3S 1.69235 1.24195 0.00000 0.00000 2.71461 + 4 4S 2.97497 15.14542 0.00000 0.00000 0.05654 + 5 5PX 0.00000 0.00000 0.00000 -0.71390 0.00000 + 6 5PY 0.00000 0.00000 0.71390 0.00000 0.00000 + 7 5PZ -0.46548 -0.38083 0.00000 0.00000 -0.56006 + 8 6PX 0.00000 0.00000 0.00000 5.40180 0.00000 + 9 6PY 0.00000 0.00000 -5.40180 0.00000 0.00000 + 10 6PZ 1.32675 6.93634 0.00000 0.00000 2.17294 + 11 7PX 0.00000 0.00000 0.00000 1.59436 0.00000 + 12 7PY 0.00000 0.00000 -1.59436 0.00000 0.00000 + 13 7PZ 0.28688 -2.77416 0.00000 0.00000 0.69387 + 14 8D 0 -0.07997 -0.24056 0.00000 0.00000 0.31063 + 15 8D+1 0.00000 0.00000 0.00000 0.18554 0.00000 + 16 8D-1 0.00000 0.00000 -0.18554 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.14644 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.14644 0.00000 + 19 9D 0 0.22714 -0.83914 0.00000 0.00000 -1.31550 + 20 9D+1 0.00000 0.00000 0.00000 -0.03742 0.00000 + 21 9D-1 0.00000 0.00000 0.03742 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.67600 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.67600 0.00000 + 24 2 C 1S 0.02799 -0.04611 0.00000 0.00000 0.00777 + 25 2S -0.32448 0.36502 0.00000 0.00000 0.26062 + 26 3S 1.69235 -1.24195 0.00000 0.00000 2.71461 + 27 4S 2.97497 -15.14542 0.00000 0.00000 0.05654 + 28 5PX 0.00000 0.00000 0.00000 -0.71390 0.00000 + 29 5PY 0.00000 0.00000 0.71390 0.00000 0.00000 + 30 5PZ 0.46548 -0.38083 0.00000 0.00000 0.56006 + 31 6PX 0.00000 0.00000 0.00000 5.40180 0.00000 + 32 6PY 0.00000 0.00000 -5.40180 0.00000 0.00000 + 33 6PZ -1.32675 6.93634 0.00000 0.00000 -2.17294 + 34 7PX 0.00000 0.00000 0.00000 1.59436 0.00000 + 35 7PY 0.00000 0.00000 -1.59436 0.00000 0.00000 + 36 7PZ -0.28688 -2.77416 0.00000 0.00000 -0.69387 + 37 8D 0 -0.07997 0.24056 0.00000 0.00000 0.31063 + 38 8D+1 0.00000 0.00000 0.00000 -0.18554 0.00000 + 39 8D-1 0.00000 0.00000 0.18554 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 -0.14644 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.14644 0.00000 + 42 9D 0 0.22714 0.83914 0.00000 0.00000 -1.31550 + 43 9D+1 0.00000 0.00000 0.00000 0.03742 0.00000 + 44 9D-1 0.00000 0.00000 -0.03742 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.67600 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 -0.67600 0.00000 + 47 3 H 1S 0.45850 0.43331 -0.05660 0.00000 -0.29753 + 48 2S -1.76766 -4.63580 7.23029 0.00000 -0.63763 + 49 3S -0.31801 -0.08657 1.73309 0.00000 -0.01398 + 50 4PX 0.00000 0.00000 0.00000 -0.00725 0.00000 + 51 4PY 0.15134 0.16325 -0.23471 0.00000 -0.03735 + 52 4PZ 0.02755 0.00445 -0.06742 0.00000 0.07723 + 53 5PX 0.00000 0.00000 0.00000 -0.86244 0.00000 + 54 5PY 0.07052 0.88841 -1.90610 0.00000 0.14527 + 55 5PZ -0.24991 0.01634 -1.46626 0.00000 -0.22117 + 56 4 H 1S 0.45850 0.43331 0.02830 -0.04902 -0.29753 + 57 2S -1.76766 -4.63580 -3.61514 6.26161 -0.63763 + 58 3S -0.31801 -0.08657 -0.86654 1.50090 -0.01398 + 59 4PX -0.13106 -0.14138 -0.10477 0.17422 0.03234 + 60 4PY -0.07567 -0.08163 -0.05324 0.10477 0.01867 + 61 4PZ 0.02755 0.00445 0.03371 -0.05838 0.07723 + 62 5PX -0.06107 -0.76939 -1.19881 1.21397 -0.12581 + 63 5PY -0.03526 -0.44421 0.17030 1.19881 -0.07264 + 64 5PZ -0.24991 0.01634 0.73313 -1.26982 -0.22117 + 65 5 H 1S 0.45850 0.43331 0.02830 0.04902 -0.29753 + 66 2S -1.76766 -4.63580 -3.61514 -6.26161 -0.63763 + 67 3S -0.31801 -0.08657 -0.86654 -1.50090 -0.01398 + 68 4PX 0.13106 0.14138 0.10477 0.17422 -0.03234 + 69 4PY -0.07567 -0.08163 -0.05324 -0.10477 0.01867 + 70 4PZ 0.02755 0.00445 0.03371 0.05838 0.07723 + 71 5PX 0.06107 0.76939 1.19881 1.21397 0.12581 + 72 5PY -0.03526 -0.44421 0.17030 -1.19881 -0.07264 + 73 5PZ -0.24991 0.01634 0.73313 1.26982 -0.22117 + 74 6 H 1S 0.45850 -0.43331 0.05660 0.00000 -0.29753 + 75 2S -1.76766 4.63580 -7.23029 0.00000 -0.63763 + 76 3S -0.31801 0.08657 -1.73309 0.00000 -0.01398 + 77 4PX 0.00000 0.00000 0.00000 -0.00725 0.00000 + 78 4PY -0.15134 0.16325 -0.23471 0.00000 0.03735 + 79 4PZ -0.02755 0.00445 -0.06742 0.00000 -0.07723 + 80 5PX 0.00000 0.00000 0.00000 -0.86244 0.00000 + 81 5PY -0.07052 0.88841 -1.90610 0.00000 -0.14527 + 82 5PZ 0.24991 0.01634 -1.46626 0.00000 0.22117 + 83 7 H 1S 0.45850 -0.43331 -0.02830 -0.04902 -0.29753 + 84 2S -1.76766 4.63580 3.61514 6.26161 -0.63763 + 85 3S -0.31801 0.08657 0.86654 1.50090 -0.01398 + 86 4PX -0.13106 0.14138 0.10477 0.17422 0.03234 + 87 4PY 0.07567 -0.08163 -0.05324 -0.10477 -0.01867 + 88 4PZ -0.02755 0.00445 0.03371 0.05838 -0.07723 + 89 5PX -0.06107 0.76939 1.19881 1.21397 -0.12581 + 90 5PY 0.03526 -0.44421 0.17030 -1.19881 0.07264 + 91 5PZ 0.24991 0.01634 0.73313 1.26982 0.22117 + 92 8 H 1S 0.45850 -0.43331 -0.02830 0.04902 -0.29753 + 93 2S -1.76766 4.63580 3.61514 -6.26161 -0.63763 + 94 3S -0.31801 0.08657 0.86654 -1.50090 -0.01398 + 95 4PX 0.13106 -0.14138 -0.10477 0.17422 -0.03234 + 96 4PY 0.07567 -0.08163 -0.05324 0.10477 -0.01867 + 97 4PZ -0.02755 0.00445 0.03371 -0.05838 -0.07723 + 98 5PX 0.06107 -0.76939 -1.19881 1.21397 0.12581 + 99 5PY 0.03526 -0.44421 0.17030 1.19881 0.07264 + 100 5PZ 0.24991 0.01634 0.73313 -1.26982 0.22117 + 66 67 68 69 70 + (A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V + Eigenvalues -- 1.36400 1.44887 1.44887 1.51953 1.51953 + 1 1 C 1S 0.01929 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.35077 0.00000 0.00000 0.00000 0.00000 + 3 3S -5.64861 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.76764 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.19340 0.00000 -0.31486 + 6 5PY 0.00000 0.19340 0.00000 0.31486 0.00000 + 7 5PZ -0.74667 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 3.09500 0.00000 6.11215 + 9 6PY 0.00000 -3.09500 0.00000 -6.11215 0.00000 + 10 6PZ 17.84738 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.52740 0.00000 0.55314 + 12 7PY 0.00000 -0.52740 0.00000 -0.55314 0.00000 + 13 7PZ 1.89593 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.12290 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.44764 0.00000 -0.12414 + 16 8D-1 0.00000 0.44764 0.00000 0.12414 0.00000 + 17 8D+2 0.00000 -0.28125 0.00000 -0.34685 0.00000 + 18 8D-2 0.00000 0.00000 0.28125 0.00000 0.34685 + 19 9D 0 -3.78750 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 1.87020 0.00000 -0.40394 + 21 9D-1 0.00000 -1.87020 0.00000 0.40394 0.00000 + 22 9D+2 0.00000 2.05018 0.00000 1.79910 0.00000 + 23 9D-2 0.00000 0.00000 -2.05018 0.00000 -1.79910 + 24 2 C 1S -0.01929 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.35077 0.00000 0.00000 0.00000 0.00000 + 26 3S 5.64861 0.00000 0.00000 0.00000 0.00000 + 27 4S -1.76764 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 -0.19340 0.00000 0.31486 + 29 5PY 0.00000 0.19340 0.00000 -0.31486 0.00000 + 30 5PZ -0.74667 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 3.09500 0.00000 -6.11215 + 32 6PY 0.00000 -3.09500 0.00000 6.11215 0.00000 + 33 6PZ 17.84738 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.52740 0.00000 -0.55314 + 35 7PY 0.00000 -0.52740 0.00000 0.55314 0.00000 + 36 7PZ 1.89593 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.12290 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.44764 0.00000 -0.12414 + 39 8D-1 0.00000 -0.44764 0.00000 0.12414 0.00000 + 40 8D+2 0.00000 0.28125 0.00000 -0.34685 0.00000 + 41 8D-2 0.00000 0.00000 -0.28125 0.00000 0.34685 + 42 9D 0 3.78750 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -1.87020 0.00000 -0.40394 + 44 9D-1 0.00000 1.87020 0.00000 0.40394 0.00000 + 45 9D+2 0.00000 -2.05018 0.00000 1.79910 0.00000 + 46 9D-2 0.00000 0.00000 2.05018 0.00000 -1.79910 + 47 3 H 1S -0.45921 0.78522 0.00000 0.72773 0.00000 + 48 2S -6.31291 4.10235 0.00000 7.05961 0.00000 + 49 3S -1.00174 0.38675 0.00000 -0.11338 0.00000 + 50 4PX 0.00000 0.00000 0.01418 0.00000 0.16422 + 51 4PY -0.02757 0.04286 0.00000 -0.07671 0.00000 + 52 4PZ 0.01341 0.03907 0.00000 0.10449 0.00000 + 53 5PX 0.00000 0.00000 0.22500 0.00000 0.24630 + 54 5PY 1.77571 -0.67959 0.00000 -1.47680 0.00000 + 55 5PZ 0.14258 0.57978 0.00000 -1.52764 0.00000 + 56 4 H 1S -0.45921 -0.39261 0.68002 -0.36387 0.63023 + 57 2S -6.31291 -2.05118 3.55274 -3.52981 6.11380 + 58 3S -1.00174 -0.19337 0.33493 0.05669 -0.09819 + 59 4PX 0.02387 0.02470 -0.02860 0.03790 0.09858 + 60 4PY 0.01378 0.00008 -0.02470 -0.14234 -0.03790 + 61 4PZ 0.01341 -0.01954 0.03384 -0.05224 0.09049 + 62 5PX -1.53781 -0.19685 0.56594 -0.53282 1.16918 + 63 5PY -0.88785 -0.33865 0.19685 -0.55393 0.53282 + 64 5PZ 0.14258 -0.28989 0.50210 0.76382 -1.32298 + 65 5 H 1S -0.45921 -0.39261 -0.68002 -0.36387 -0.63023 + 66 2S -6.31291 -2.05118 -3.55274 -3.52981 -6.11380 + 67 3S -1.00174 -0.19337 -0.33493 0.05669 0.09819 + 68 4PX -0.02387 -0.02470 -0.02860 -0.03790 0.09858 + 69 4PY 0.01378 0.00008 0.02470 -0.14234 0.03790 + 70 4PZ 0.01341 -0.01954 -0.03384 -0.05224 -0.09049 + 71 5PX 1.53781 0.19685 0.56594 0.53282 1.16918 + 72 5PY -0.88785 -0.33865 -0.19685 -0.55393 -0.53282 + 73 5PZ 0.14258 -0.28989 -0.50210 0.76382 1.32298 + 74 6 H 1S 0.45921 -0.78522 0.00000 0.72773 0.00000 + 75 2S 6.31291 -4.10235 0.00000 7.05961 0.00000 + 76 3S 1.00174 -0.38675 0.00000 -0.11338 0.00000 + 77 4PX 0.00000 0.00000 0.01418 0.00000 -0.16422 + 78 4PY -0.02757 0.04286 0.00000 0.07671 0.00000 + 79 4PZ 0.01341 0.03907 0.00000 -0.10449 0.00000 + 80 5PX 0.00000 0.00000 0.22500 0.00000 -0.24630 + 81 5PY 1.77571 -0.67959 0.00000 1.47680 0.00000 + 82 5PZ 0.14258 0.57978 0.00000 1.52764 0.00000 + 83 7 H 1S 0.45921 0.39261 0.68002 -0.36387 -0.63023 + 84 2S 6.31291 2.05118 3.55274 -3.52981 -6.11380 + 85 3S 1.00174 0.19337 0.33493 0.05669 0.09819 + 86 4PX -0.02387 -0.02470 -0.02860 0.03790 -0.09858 + 87 4PY 0.01378 0.00008 0.02470 0.14234 -0.03790 + 88 4PZ 0.01341 -0.01954 -0.03384 0.05224 0.09049 + 89 5PX 1.53781 0.19685 0.56594 -0.53282 -1.16918 + 90 5PY -0.88785 -0.33865 -0.19685 0.55393 0.53282 + 91 5PZ 0.14258 -0.28989 -0.50210 -0.76382 -1.32298 + 92 8 H 1S 0.45921 0.39261 -0.68002 -0.36387 0.63023 + 93 2S 6.31291 2.05118 -3.55274 -3.52981 6.11380 + 94 3S 1.00174 0.19337 -0.33493 0.05669 -0.09819 + 95 4PX 0.02387 0.02470 -0.02860 -0.03790 -0.09858 + 96 4PY 0.01378 0.00008 -0.02470 0.14234 0.03790 + 97 4PZ 0.01341 -0.01954 0.03384 0.05224 -0.09049 + 98 5PX -1.53781 -0.19685 0.56594 0.53282 -1.16918 + 99 5PY -0.88785 -0.33865 0.19685 0.55393 -0.53282 + 100 5PZ 0.14258 -0.28989 0.50210 -0.76382 1.32298 + 71 72 73 74 75 + (EU)--V (EU)--V (A1U)--V (A1G)--V (A2G)--V + Eigenvalues -- 1.78582 1.78582 1.89925 1.91055 1.91303 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.16399 0.00000 + 2 2S 0.00000 0.00000 0.00000 -2.06786 0.00000 + 3 3S 0.00000 0.00000 0.00000 11.76587 0.00000 + 4 4S 0.00000 0.00000 0.00000 3.77308 0.00000 + 5 5PX -0.05067 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.05067 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.11523 0.00000 + 8 6PX 0.84786 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.84786 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 1.82824 0.00000 + 11 7PX -0.07170 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.07170 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.31054 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 -0.07764 0.00000 + 15 8D+1 -0.49242 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.49242 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.54432 0.00000 0.00000 0.00000 + 18 8D-2 -0.54432 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.49622 0.00000 + 20 9D+1 1.13889 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 1.13889 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 2.62915 0.00000 0.00000 0.00000 + 23 9D-2 2.62915 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.16399 0.00000 + 25 2S 0.00000 0.00000 0.00000 -2.06786 0.00000 + 26 3S 0.00000 0.00000 0.00000 11.76587 0.00000 + 27 4S 0.00000 0.00000 0.00000 3.77308 0.00000 + 28 5PX -0.05067 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 -0.05067 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.11523 0.00000 + 31 6PX 0.84786 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.84786 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -1.82824 0.00000 + 34 7PX -0.07170 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -0.07170 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.31054 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.07764 0.00000 + 38 8D+1 0.49242 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.49242 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.54432 0.00000 0.00000 0.00000 + 41 8D-2 0.54432 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.49622 0.00000 + 43 9D+1 -1.13889 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -1.13889 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -2.62915 0.00000 0.00000 0.00000 + 46 9D-2 -2.62915 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.26048 0.00000 -0.42405 0.00000 + 48 2S 0.00000 0.47299 0.00000 -4.20104 0.00000 + 49 3S 0.00000 0.05553 0.00000 -0.44351 0.00000 + 50 4PX -0.24506 0.00000 0.47101 0.00000 -0.47767 + 51 4PY 0.00000 0.05621 0.00000 0.05359 0.00000 + 52 4PZ 0.00000 -0.13649 0.00000 0.12943 0.00000 + 53 5PX -1.31280 0.00000 -0.35716 0.00000 0.49161 + 54 5PY 0.00000 0.45369 0.00000 1.17491 0.00000 + 55 5PZ 0.00000 -0.55174 0.00000 0.54471 0.00000 + 56 4 H 1S -0.22558 -0.13024 0.00000 -0.42405 0.00000 + 57 2S -0.40962 -0.23650 0.00000 -4.20104 0.00000 + 58 3S -0.04809 -0.02776 0.00000 -0.44351 0.00000 + 59 4PX -0.01910 0.13045 -0.23551 -0.04641 0.23884 + 60 4PY 0.13045 -0.16974 0.40791 -0.02679 -0.41368 + 61 4PZ 0.11820 0.06825 0.00000 0.12943 0.00000 + 62 5PX 0.01207 0.76491 0.17858 -1.01750 -0.24580 + 63 5PY 0.76491 -0.87117 -0.30931 -0.58745 0.42575 + 64 5PZ 0.47783 0.27587 0.00000 0.54471 0.00000 + 65 5 H 1S 0.22558 -0.13024 0.00000 -0.42405 0.00000 + 66 2S 0.40962 -0.23650 0.00000 -4.20104 0.00000 + 67 3S 0.04809 -0.02776 0.00000 -0.44351 0.00000 + 68 4PX -0.01910 -0.13045 -0.23551 0.04641 0.23884 + 69 4PY -0.13045 -0.16974 -0.40791 -0.02679 0.41368 + 70 4PZ -0.11820 0.06825 0.00000 0.12943 0.00000 + 71 5PX 0.01207 -0.76491 0.17858 1.01750 -0.24580 + 72 5PY -0.76491 -0.87117 0.30931 -0.58745 -0.42575 + 73 5PZ -0.47783 0.27587 0.00000 0.54471 0.00000 + 74 6 H 1S 0.00000 -0.26048 0.00000 -0.42405 0.00000 + 75 2S 0.00000 -0.47299 0.00000 -4.20104 0.00000 + 76 3S 0.00000 -0.05553 0.00000 -0.44351 0.00000 + 77 4PX -0.24506 0.00000 0.47101 0.00000 0.47767 + 78 4PY 0.00000 0.05621 0.00000 -0.05359 0.00000 + 79 4PZ 0.00000 -0.13649 0.00000 -0.12943 0.00000 + 80 5PX -1.31280 0.00000 -0.35716 0.00000 -0.49161 + 81 5PY 0.00000 0.45369 0.00000 -1.17491 0.00000 + 82 5PZ 0.00000 -0.55174 0.00000 -0.54471 0.00000 + 83 7 H 1S -0.22558 0.13024 0.00000 -0.42405 0.00000 + 84 2S -0.40962 0.23650 0.00000 -4.20104 0.00000 + 85 3S -0.04809 0.02776 0.00000 -0.44351 0.00000 + 86 4PX -0.01910 -0.13045 -0.23551 -0.04641 -0.23884 + 87 4PY -0.13045 -0.16974 -0.40791 0.02679 -0.41368 + 88 4PZ -0.11820 0.06825 0.00000 -0.12943 0.00000 + 89 5PX 0.01207 -0.76491 0.17858 -1.01750 0.24580 + 90 5PY -0.76491 -0.87117 0.30931 0.58745 0.42575 + 91 5PZ -0.47783 0.27587 0.00000 -0.54471 0.00000 + 92 8 H 1S 0.22558 0.13024 0.00000 -0.42405 0.00000 + 93 2S 0.40962 0.23650 0.00000 -4.20104 0.00000 + 94 3S 0.04809 0.02776 0.00000 -0.44351 0.00000 + 95 4PX -0.01910 0.13045 -0.23551 0.04641 -0.23884 + 96 4PY 0.13045 -0.16974 0.40791 0.02679 0.41368 + 97 4PZ 0.11820 0.06825 0.00000 -0.12943 0.00000 + 98 5PX 0.01207 0.76491 0.17858 1.01750 0.24580 + 99 5PY 0.76491 -0.87117 -0.30931 0.58745 -0.42575 + 100 5PZ 0.47783 0.27587 0.00000 -0.54471 0.00000 + 76 77 78 79 80 + (EG)--V (EG)--V (EU)--V (EU)--V (A1G)--V + Eigenvalues -- 1.94700 1.94700 2.03940 2.03940 2.10630 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.05115 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.15511 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.32289 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.40185 + 5 5PX 0.00000 -0.03650 -0.02338 0.00000 0.00000 + 6 5PY 0.03650 0.00000 0.00000 0.02338 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.64378 + 8 6PX 0.00000 1.32893 0.76807 0.00000 0.00000 + 9 6PY -1.32893 0.00000 0.00000 -0.76807 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 2.64648 + 11 7PX 0.00000 1.27365 -0.29110 0.00000 0.00000 + 12 7PY -1.27365 0.00000 0.00000 0.29110 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.37634 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.57710 + 15 8D+1 0.00000 -0.48942 -0.15842 0.00000 0.00000 + 16 8D-1 0.48942 0.00000 0.00000 0.15842 0.00000 + 17 8D+2 0.50857 0.00000 0.00000 -0.00767 0.00000 + 18 8D-2 0.00000 -0.50857 0.00767 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.06265 + 20 9D+1 0.00000 4.18671 -0.15440 0.00000 0.00000 + 21 9D-1 -4.18671 0.00000 0.00000 0.15440 0.00000 + 22 9D+2 -0.89158 0.00000 0.00000 0.09369 0.00000 + 23 9D-2 0.00000 0.89158 -0.09369 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.05115 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.15511 + 26 3S 0.00000 0.00000 0.00000 0.00000 4.32289 + 27 4S 0.00000 0.00000 0.00000 0.00000 0.40185 + 28 5PX 0.00000 0.03650 -0.02338 0.00000 0.00000 + 29 5PY -0.03650 0.00000 0.00000 0.02338 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.64378 + 31 6PX 0.00000 -1.32893 0.76807 0.00000 0.00000 + 32 6PY 1.32893 0.00000 0.00000 -0.76807 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 -2.64648 + 34 7PX 0.00000 -1.27365 -0.29110 0.00000 0.00000 + 35 7PY 1.27365 0.00000 0.00000 0.29110 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.37634 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.57710 + 38 8D+1 0.00000 -0.48942 0.15842 0.00000 0.00000 + 39 8D-1 0.48942 0.00000 0.00000 -0.15842 0.00000 + 40 8D+2 0.50857 0.00000 0.00000 0.00767 0.00000 + 41 8D-2 0.00000 -0.50857 -0.00767 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.06265 + 43 9D+1 0.00000 4.18671 0.15440 0.00000 0.00000 + 44 9D-1 -4.18671 0.00000 0.00000 -0.15440 0.00000 + 45 9D+2 -0.89158 0.00000 0.00000 -0.09369 0.00000 + 46 9D-2 0.00000 0.89158 0.09369 0.00000 0.00000 + 47 3 H 1S 0.23872 0.00000 0.00000 -0.05044 -0.43225 + 48 2S 6.67080 0.00000 0.00000 1.78369 -1.10468 + 49 3S 0.83790 0.00000 0.00000 -0.39277 -0.06369 + 50 4PX 0.00000 -0.11768 -0.25705 0.00000 0.00000 + 51 4PY -0.12401 0.00000 0.00000 0.24142 -0.06116 + 52 4PZ 0.38907 0.00000 0.00000 -0.60560 -0.16281 + 53 5PX 0.00000 -1.17323 0.35124 0.00000 0.00000 + 54 5PY -2.45784 0.00000 0.00000 -0.85132 0.61809 + 55 5PZ 0.19342 0.00000 0.00000 -0.08940 -0.27230 + 56 4 H 1S -0.11936 0.20674 -0.04369 0.02522 -0.43225 + 57 2S -3.33540 5.77708 1.54472 -0.89185 -1.10468 + 58 3S -0.41895 0.72565 -0.34015 0.19639 -0.06369 + 59 4PX -0.10465 0.06359 -0.24533 -0.00677 0.05297 + 60 4PY 0.05725 0.10465 0.00677 0.25314 0.03058 + 61 4PZ -0.19454 0.33695 -0.52447 0.30280 -0.16281 + 62 5PX -1.57230 1.55007 0.72630 -0.21654 -0.53528 + 63 5PY 0.26546 1.57230 0.21654 -0.47626 -0.30905 + 64 5PZ -0.09671 0.16751 -0.07742 0.04470 -0.27230 + 65 5 H 1S -0.11936 -0.20674 0.04369 0.02522 -0.43225 + 66 2S -3.33540 -5.77708 -1.54472 -0.89185 -1.10468 + 67 3S -0.41895 -0.72565 0.34015 0.19639 -0.06369 + 68 4PX 0.10465 0.06359 -0.24533 0.00677 -0.05297 + 69 4PY 0.05725 -0.10465 -0.00677 0.25314 0.03058 + 70 4PZ -0.19454 -0.33695 0.52447 0.30280 -0.16281 + 71 5PX 1.57230 1.55007 0.72630 0.21654 0.53528 + 72 5PY 0.26546 -1.57230 -0.21654 -0.47626 -0.30905 + 73 5PZ -0.09671 -0.16751 0.07742 0.04470 -0.27230 + 74 6 H 1S 0.23872 0.00000 0.00000 0.05044 -0.43225 + 75 2S 6.67080 0.00000 0.00000 -1.78369 -1.10468 + 76 3S 0.83790 0.00000 0.00000 0.39277 -0.06369 + 77 4PX 0.00000 0.11768 -0.25705 0.00000 0.00000 + 78 4PY 0.12401 0.00000 0.00000 0.24142 0.06116 + 79 4PZ -0.38907 0.00000 0.00000 -0.60560 0.16281 + 80 5PX 0.00000 1.17323 0.35124 0.00000 0.00000 + 81 5PY 2.45784 0.00000 0.00000 -0.85132 -0.61809 + 82 5PZ -0.19342 0.00000 0.00000 -0.08940 0.27230 + 83 7 H 1S -0.11936 -0.20674 -0.04369 -0.02522 -0.43225 + 84 2S -3.33540 -5.77708 1.54472 0.89185 -1.10468 + 85 3S -0.41895 -0.72565 -0.34015 -0.19639 -0.06369 + 86 4PX -0.10465 -0.06359 -0.24533 0.00677 0.05297 + 87 4PY -0.05725 0.10465 -0.00677 0.25314 -0.03058 + 88 4PZ 0.19454 0.33695 0.52447 0.30280 0.16281 + 89 5PX -1.57230 -1.55007 0.72630 0.21654 -0.53528 + 90 5PY -0.26546 1.57230 -0.21654 -0.47626 0.30905 + 91 5PZ 0.09671 0.16751 0.07742 0.04470 0.27230 + 92 8 H 1S -0.11936 0.20674 0.04369 -0.02522 -0.43225 + 93 2S -3.33540 5.77708 -1.54472 0.89185 -1.10468 + 94 3S -0.41895 0.72565 0.34015 -0.19639 -0.06369 + 95 4PX 0.10465 -0.06359 -0.24533 -0.00677 -0.05297 + 96 4PY -0.05725 -0.10465 0.00677 0.25314 -0.03058 + 97 4PZ 0.19454 -0.33695 -0.52447 0.30280 0.16281 + 98 5PX 1.57230 -1.55007 0.72630 -0.21654 0.53528 + 99 5PY -0.26546 -1.57230 0.21654 -0.47626 0.30905 + 100 5PZ 0.09671 -0.16751 -0.07742 0.04470 0.27230 + 81 82 83 84 85 + (EG)--V (EG)--V (A2U)--V (EG)--V (EG)--V + Eigenvalues -- 2.19262 2.19262 2.20141 2.24808 2.24808 + 1 1 C 1S 0.00000 0.00000 -0.11945 0.00000 0.00000 + 2 2S 0.00000 0.00000 -1.64840 0.00000 0.00000 + 3 3S 0.00000 0.00000 9.36802 0.00000 0.00000 + 4 4S 0.00000 0.00000 6.06240 0.00000 0.00000 + 5 5PX 0.00000 0.30163 0.00000 0.00000 -0.30621 + 6 5PY -0.30163 0.00000 0.00000 0.30621 0.00000 + 7 5PZ 0.00000 0.00000 0.10876 0.00000 0.00000 + 8 6PX 0.00000 -0.27407 0.00000 0.00000 6.65299 + 9 6PY 0.27407 0.00000 0.00000 -6.65299 0.00000 + 10 6PZ 0.00000 0.00000 4.66063 0.00000 0.00000 + 11 7PX 0.00000 -0.19741 0.00000 0.00000 0.27787 + 12 7PY 0.19741 0.00000 0.00000 -0.27787 0.00000 + 13 7PZ 0.00000 0.00000 -0.86116 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.27373 0.00000 0.00000 + 15 8D+1 0.00000 -0.40665 0.00000 0.00000 0.12156 + 16 8D-1 0.40665 0.00000 0.00000 -0.12156 0.00000 + 17 8D+2 -0.49932 0.00000 0.00000 0.20811 0.00000 + 18 8D-2 0.00000 0.49932 0.00000 0.00000 -0.20811 + 19 9D 0 0.00000 0.00000 -0.87055 0.00000 0.00000 + 20 9D+1 0.00000 0.87262 0.00000 0.00000 -0.54150 + 21 9D-1 -0.87262 0.00000 0.00000 0.54150 0.00000 + 22 9D+2 0.19287 0.00000 0.00000 1.09022 0.00000 + 23 9D-2 0.00000 -0.19287 0.00000 0.00000 -1.09022 + 24 2 C 1S 0.00000 0.00000 0.11945 0.00000 0.00000 + 25 2S 0.00000 0.00000 1.64840 0.00000 0.00000 + 26 3S 0.00000 0.00000 -9.36802 0.00000 0.00000 + 27 4S 0.00000 0.00000 -6.06240 0.00000 0.00000 + 28 5PX 0.00000 -0.30163 0.00000 0.00000 0.30621 + 29 5PY 0.30163 0.00000 0.00000 -0.30621 0.00000 + 30 5PZ 0.00000 0.00000 0.10876 0.00000 0.00000 + 31 6PX 0.00000 0.27407 0.00000 0.00000 -6.65299 + 32 6PY -0.27407 0.00000 0.00000 6.65299 0.00000 + 33 6PZ 0.00000 0.00000 4.66063 0.00000 0.00000 + 34 7PX 0.00000 0.19741 0.00000 0.00000 -0.27787 + 35 7PY -0.19741 0.00000 0.00000 0.27787 0.00000 + 36 7PZ 0.00000 0.00000 -0.86116 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.27373 0.00000 0.00000 + 38 8D+1 0.00000 -0.40665 0.00000 0.00000 0.12156 + 39 8D-1 0.40665 0.00000 0.00000 -0.12156 0.00000 + 40 8D+2 -0.49932 0.00000 0.00000 0.20811 0.00000 + 41 8D-2 0.00000 0.49932 0.00000 0.00000 -0.20811 + 42 9D 0 0.00000 0.00000 0.87055 0.00000 0.00000 + 43 9D+1 0.00000 0.87262 0.00000 0.00000 -0.54150 + 44 9D-1 -0.87262 0.00000 0.00000 0.54150 0.00000 + 45 9D+2 0.19287 0.00000 0.00000 1.09022 0.00000 + 46 9D-2 0.00000 -0.19287 0.00000 0.00000 -1.09022 + 47 3 H 1S -0.14315 0.00000 -0.49362 1.04383 0.00000 + 48 2S 1.10836 0.00000 -4.66506 6.70825 0.00000 + 49 3S -0.50243 0.00000 -0.17903 -0.17071 0.00000 + 50 4PX 0.00000 -0.55671 0.00000 0.00000 -0.32665 + 51 4PY -0.13532 0.00000 0.08789 0.35122 0.00000 + 52 4PZ -0.18411 0.00000 -0.32022 -0.25560 0.00000 + 53 5PX 0.00000 0.25411 0.00000 0.00000 0.16453 + 54 5PY -0.22562 0.00000 1.43380 -1.94579 0.00000 + 55 5PZ 0.32167 0.00000 0.83611 -1.02632 0.00000 + 56 4 H 1S 0.07158 -0.12397 -0.49362 -0.52192 0.90398 + 57 2S -0.55418 0.95986 -4.66506 -3.35413 5.80952 + 58 3S 0.25121 -0.43511 -0.17903 0.08535 -0.14784 + 59 4PX -0.29966 -0.03769 -0.07612 0.01064 -0.34508 + 60 4PY 0.38370 0.29966 -0.04395 0.33279 -0.01064 + 61 4PZ 0.09205 -0.15944 -0.32022 0.12780 -0.22136 + 62 5PX 0.01234 0.23274 -1.24171 -0.77131 1.50047 + 63 5PY -0.24698 -0.01234 -0.71690 -0.60984 0.77131 + 64 5PZ -0.16083 0.27857 0.83611 0.51316 -0.88882 + 65 5 H 1S 0.07158 0.12397 -0.49362 -0.52192 -0.90398 + 66 2S -0.55418 -0.95986 -4.66506 -3.35413 -5.80952 + 67 3S 0.25121 0.43511 -0.17903 0.08535 0.14784 + 68 4PX 0.29966 -0.03769 0.07612 -0.01064 -0.34508 + 69 4PY 0.38370 -0.29966 -0.04395 0.33279 0.01064 + 70 4PZ 0.09205 0.15944 -0.32022 0.12780 0.22136 + 71 5PX -0.01234 0.23274 1.24171 0.77131 1.50047 + 72 5PY -0.24698 0.01234 -0.71690 -0.60984 -0.77131 + 73 5PZ -0.16083 -0.27857 0.83611 0.51316 0.88882 + 74 6 H 1S -0.14315 0.00000 0.49362 1.04383 0.00000 + 75 2S 1.10836 0.00000 4.66506 6.70825 0.00000 + 76 3S -0.50243 0.00000 0.17903 -0.17071 0.00000 + 77 4PX 0.00000 0.55671 0.00000 0.00000 0.32665 + 78 4PY 0.13532 0.00000 0.08789 -0.35122 0.00000 + 79 4PZ 0.18411 0.00000 -0.32022 0.25560 0.00000 + 80 5PX 0.00000 -0.25411 0.00000 0.00000 -0.16453 + 81 5PY 0.22562 0.00000 1.43380 1.94579 0.00000 + 82 5PZ -0.32167 0.00000 0.83611 1.02632 0.00000 + 83 7 H 1S 0.07158 0.12397 0.49362 -0.52192 -0.90398 + 84 2S -0.55418 -0.95986 4.66506 -3.35413 -5.80952 + 85 3S 0.25121 0.43511 0.17903 0.08535 0.14784 + 86 4PX -0.29966 0.03769 0.07612 0.01064 0.34508 + 87 4PY -0.38370 0.29966 -0.04395 -0.33279 -0.01064 + 88 4PZ -0.09205 -0.15944 -0.32022 -0.12780 -0.22136 + 89 5PX 0.01234 -0.23274 1.24171 -0.77131 -1.50047 + 90 5PY 0.24698 -0.01234 -0.71690 0.60984 0.77131 + 91 5PZ 0.16083 0.27857 0.83611 -0.51316 -0.88882 + 92 8 H 1S 0.07158 -0.12397 0.49362 -0.52192 0.90398 + 93 2S -0.55418 0.95986 4.66506 -3.35413 5.80952 + 94 3S 0.25121 -0.43511 0.17903 0.08535 -0.14784 + 95 4PX 0.29966 0.03769 -0.07612 -0.01064 0.34508 + 96 4PY -0.38370 -0.29966 -0.04395 -0.33279 0.01064 + 97 4PZ -0.09205 0.15944 -0.32022 -0.12780 0.22136 + 98 5PX -0.01234 -0.23274 -1.24171 0.77131 -1.50047 + 99 5PY 0.24698 0.01234 -0.71690 0.60984 -0.77131 + 100 5PZ 0.16083 -0.27857 0.83611 -0.51316 0.88882 + 86 87 88 89 90 + (EU)--V (EU)--V (A1G)--V (A2U)--V (EU)--V + Eigenvalues -- 2.25963 2.25963 2.44911 2.49094 2.61725 + 1 1 C 1S 0.00000 0.00000 -0.05355 -0.04618 0.00000 + 2 2S 0.00000 0.00000 -0.46907 0.34102 0.00000 + 3 3S 0.00000 0.00000 4.88176 1.66217 0.00000 + 4 4S 0.00000 0.00000 1.51142 1.40210 0.00000 + 5 5PX 0.00000 -0.43503 0.00000 0.00000 0.00000 + 6 5PY 0.43503 0.00000 0.00000 0.00000 -0.35301 + 7 5PZ 0.00000 0.00000 0.13543 -0.24494 0.00000 + 8 6PX 0.00000 4.64147 0.00000 0.00000 0.00000 + 9 6PY -4.64147 0.00000 0.00000 0.00000 -1.23737 + 10 6PZ 0.00000 0.00000 1.34176 -0.65120 0.00000 + 11 7PX 0.00000 0.46795 0.00000 0.00000 0.00000 + 12 7PY -0.46795 0.00000 0.00000 0.00000 -0.14823 + 13 7PZ 0.00000 0.00000 -0.03167 -0.59565 0.00000 + 14 8D 0 0.00000 0.00000 0.47534 1.11893 0.00000 + 15 8D+1 0.00000 0.35925 0.00000 0.00000 0.00000 + 16 8D-1 -0.35925 0.00000 0.00000 0.00000 -0.36241 + 17 8D+2 0.11883 0.00000 0.00000 0.00000 -0.43442 + 18 8D-2 0.00000 -0.11883 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.79802 -0.50125 0.00000 + 20 9D+1 0.00000 0.69442 0.00000 0.00000 0.00000 + 21 9D-1 -0.69442 0.00000 0.00000 0.00000 -0.13667 + 22 9D+2 1.21282 0.00000 0.00000 0.00000 -0.92748 + 23 9D-2 0.00000 -1.21282 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.05355 0.04618 0.00000 + 25 2S 0.00000 0.00000 -0.46907 -0.34102 0.00000 + 26 3S 0.00000 0.00000 4.88176 -1.66217 0.00000 + 27 4S 0.00000 0.00000 1.51142 -1.40210 0.00000 + 28 5PX 0.00000 -0.43503 0.00000 0.00000 0.00000 + 29 5PY 0.43503 0.00000 0.00000 0.00000 -0.35301 + 30 5PZ 0.00000 0.00000 -0.13543 -0.24494 0.00000 + 31 6PX 0.00000 4.64147 0.00000 0.00000 0.00000 + 32 6PY -4.64147 0.00000 0.00000 0.00000 -1.23737 + 33 6PZ 0.00000 0.00000 -1.34176 -0.65120 0.00000 + 34 7PX 0.00000 0.46795 0.00000 0.00000 0.00000 + 35 7PY -0.46795 0.00000 0.00000 0.00000 -0.14823 + 36 7PZ 0.00000 0.00000 0.03167 -0.59565 0.00000 + 37 8D 0 0.00000 0.00000 0.47534 -1.11893 0.00000 + 38 8D+1 0.00000 -0.35925 0.00000 0.00000 0.00000 + 39 8D-1 0.35925 0.00000 0.00000 0.00000 0.36241 + 40 8D+2 -0.11883 0.00000 0.00000 0.00000 0.43442 + 41 8D-2 0.00000 0.11883 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.79802 0.50125 0.00000 + 43 9D+1 0.00000 -0.69442 0.00000 0.00000 0.00000 + 44 9D-1 0.69442 0.00000 0.00000 0.00000 0.13667 + 45 9D+2 -1.21282 0.00000 0.00000 0.00000 0.92748 + 46 9D-2 0.00000 1.21282 0.00000 0.00000 0.00000 + 47 3 H 1S 0.81925 0.00000 -0.21935 0.05718 -0.01553 + 48 2S 6.80788 0.00000 -1.81606 -0.64752 1.42608 + 49 3S 0.47365 0.00000 -0.15594 0.15828 0.14850 + 50 4PX 0.00000 -0.26880 0.00000 0.00000 0.00000 + 51 4PY 0.38679 0.00000 0.26865 0.27601 -0.42866 + 52 4PZ 0.22152 0.00000 -0.47885 -0.29440 0.15238 + 53 5PX 0.00000 0.34129 0.00000 0.00000 0.00000 + 54 5PY -2.17126 0.00000 0.29186 -0.02026 -0.53701 + 55 5PZ -0.74594 0.00000 0.35269 0.50816 -0.28805 + 56 4 H 1S -0.40963 0.70949 -0.21935 0.05718 0.00777 + 57 2S -3.40394 5.89580 -1.81606 -0.64752 -0.71304 + 58 3S -0.23683 0.41019 -0.15594 0.15828 -0.07425 + 59 4PX 0.05109 -0.35730 -0.23266 -0.23903 -0.51049 + 60 4PY 0.29830 -0.05109 -0.13433 -0.13801 0.45553 + 61 4PZ -0.11076 0.19184 -0.47885 -0.29440 -0.07619 + 62 5PX -0.79240 1.71377 -0.25276 0.01754 -0.36139 + 63 5PY -0.79878 0.79240 -0.14593 0.01013 0.08894 + 64 5PZ 0.37297 -0.64600 0.35269 0.50816 0.14402 + 65 5 H 1S -0.40963 -0.70949 -0.21935 0.05718 0.00777 + 66 2S -3.40394 -5.89580 -1.81606 -0.64752 -0.71304 + 67 3S -0.23683 -0.41019 -0.15594 0.15828 -0.07425 + 68 4PX -0.05109 -0.35730 0.23266 0.23903 0.51049 + 69 4PY 0.29830 0.05109 -0.13433 -0.13801 0.45553 + 70 4PZ -0.11076 -0.19184 -0.47885 -0.29440 -0.07619 + 71 5PX 0.79240 1.71377 0.25276 -0.01754 0.36139 + 72 5PY -0.79878 -0.79240 -0.14593 0.01013 0.08894 + 73 5PZ 0.37297 0.64600 0.35269 0.50816 0.14402 + 74 6 H 1S -0.81925 0.00000 -0.21935 -0.05718 0.01553 + 75 2S -6.80788 0.00000 -1.81606 0.64752 -1.42608 + 76 3S -0.47365 0.00000 -0.15594 -0.15828 -0.14850 + 77 4PX 0.00000 -0.26880 0.00000 0.00000 0.00000 + 78 4PY 0.38679 0.00000 -0.26865 0.27601 -0.42866 + 79 4PZ 0.22152 0.00000 0.47885 -0.29440 0.15238 + 80 5PX 0.00000 0.34129 0.00000 0.00000 0.00000 + 81 5PY -2.17126 0.00000 -0.29186 -0.02026 -0.53701 + 82 5PZ -0.74594 0.00000 -0.35269 0.50816 -0.28805 + 83 7 H 1S 0.40963 0.70949 -0.21935 -0.05718 -0.00777 + 84 2S 3.40394 5.89580 -1.81606 0.64752 0.71304 + 85 3S 0.23683 0.41019 -0.15594 -0.15828 0.07425 + 86 4PX -0.05109 -0.35730 -0.23266 0.23903 0.51049 + 87 4PY 0.29830 0.05109 0.13433 -0.13801 0.45553 + 88 4PZ -0.11076 -0.19184 0.47885 -0.29440 -0.07619 + 89 5PX 0.79240 1.71377 -0.25276 -0.01754 0.36139 + 90 5PY -0.79878 -0.79240 0.14593 0.01013 0.08894 + 91 5PZ 0.37297 0.64600 -0.35269 0.50816 0.14402 + 92 8 H 1S 0.40963 -0.70949 -0.21935 -0.05718 -0.00777 + 93 2S 3.40394 -5.89580 -1.81606 0.64752 0.71304 + 94 3S 0.23683 -0.41019 -0.15594 -0.15828 0.07425 + 95 4PX 0.05109 -0.35730 0.23266 -0.23903 -0.51049 + 96 4PY 0.29830 -0.05109 0.13433 -0.13801 0.45553 + 97 4PZ -0.11076 0.19184 0.47885 -0.29440 -0.07619 + 98 5PX -0.79240 1.71377 0.25276 0.01754 -0.36139 + 99 5PY -0.79878 0.79240 0.14593 0.01013 0.08894 + 100 5PZ 0.37297 -0.64600 -0.35269 0.50816 0.14402 + 91 92 93 94 95 + (EU)--V (EG)--V (EG)--V (A2U)--V (A1G)--V + Eigenvalues -- 2.61725 2.68304 2.68304 2.83707 2.87812 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.19021 -0.03534 + 2 2S 0.00000 0.00000 0.00000 -0.58894 0.97924 + 3 3S 0.00000 0.00000 0.00000 12.44218 1.73401 + 4 4S 0.00000 0.00000 0.00000 4.62041 1.16346 + 5 5PX 0.35301 0.00000 -0.53233 0.00000 0.00000 + 6 5PY 0.00000 0.53233 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.55336 0.31739 + 8 6PX 1.23737 0.00000 -0.64789 0.00000 0.00000 + 9 6PY 0.00000 0.64789 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 -9.45719 0.88671 + 11 7PX 0.14823 0.00000 -0.32579 0.00000 0.00000 + 12 7PY 0.00000 0.32579 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 -1.42951 0.12363 + 14 8D 0 0.00000 0.00000 0.00000 -0.37144 -0.47099 + 15 8D+1 0.36241 0.00000 0.34406 0.00000 0.00000 + 16 8D-1 0.00000 -0.34406 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.74722 0.00000 0.00000 0.00000 + 18 8D-2 0.43442 0.00000 0.74722 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 2.59597 0.00473 + 20 9D+1 0.13667 0.00000 1.05381 0.00000 0.00000 + 21 9D-1 0.00000 -1.05381 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.15443 0.00000 0.00000 0.00000 + 23 9D-2 0.92748 0.00000 -0.15443 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.19021 -0.03534 + 25 2S 0.00000 0.00000 0.00000 0.58894 0.97924 + 26 3S 0.00000 0.00000 0.00000 -12.44218 1.73401 + 27 4S 0.00000 0.00000 0.00000 -4.62041 1.16346 + 28 5PX 0.35301 0.00000 0.53233 0.00000 0.00000 + 29 5PY 0.00000 -0.53233 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.55336 -0.31739 + 31 6PX 1.23737 0.00000 0.64789 0.00000 0.00000 + 32 6PY 0.00000 -0.64789 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -9.45719 -0.88671 + 34 7PX 0.14823 0.00000 0.32579 0.00000 0.00000 + 35 7PY 0.00000 -0.32579 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -1.42951 -0.12363 + 37 8D 0 0.00000 0.00000 0.00000 0.37144 -0.47099 + 38 8D+1 -0.36241 0.00000 0.34406 0.00000 0.00000 + 39 8D-1 0.00000 -0.34406 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.74722 0.00000 0.00000 0.00000 + 41 8D-2 -0.43442 0.00000 0.74722 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -2.59597 0.00473 + 43 9D+1 -0.13667 0.00000 1.05381 0.00000 0.00000 + 44 9D-1 0.00000 -1.05381 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.15443 0.00000 0.00000 0.00000 + 46 9D-2 -0.92748 0.00000 -0.15443 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.53201 0.00000 -0.60086 -0.55379 + 48 2S 0.00000 1.93413 0.00000 1.06644 -0.88507 + 49 3S 0.00000 -0.13896 0.00000 0.21361 -0.11173 + 50 4PX -0.75026 0.00000 -0.39783 0.00000 0.00000 + 51 4PY 0.00000 0.35067 0.00000 0.56222 0.63405 + 52 4PZ 0.00000 0.70208 0.00000 0.45288 0.27585 + 53 5PX -0.29759 0.00000 0.22782 0.00000 0.00000 + 54 5PY 0.00000 -0.86099 0.00000 -0.28007 0.02213 + 55 5PZ 0.00000 -0.27768 0.00000 -0.23499 -0.12001 + 56 4 H 1S -0.01345 0.26601 -0.46074 -0.60086 -0.55379 + 57 2S 1.23502 -0.96706 1.67500 1.06644 -0.88507 + 58 3S 0.12861 0.06948 -0.12034 0.21361 -0.11173 + 59 4PX 0.13393 -0.02042 -0.36246 -0.48690 -0.54910 + 60 4PY 0.51049 0.38604 0.02042 -0.28111 -0.31702 + 61 4PZ 0.13197 -0.35104 0.60802 0.45288 0.27585 + 62 5PX 0.32836 -0.27417 0.70270 0.24255 -0.01917 + 63 5PY 0.36139 -0.38612 0.27417 0.14004 -0.01107 + 64 5PZ -0.24945 0.13884 -0.24048 -0.23499 -0.12001 + 65 5 H 1S 0.01345 0.26601 0.46074 -0.60086 -0.55379 + 66 2S -1.23502 -0.96706 -1.67500 1.06644 -0.88507 + 67 3S -0.12861 0.06948 0.12034 0.21361 -0.11173 + 68 4PX 0.13393 0.02042 -0.36246 0.48690 0.54910 + 69 4PY -0.51049 0.38604 -0.02042 -0.28111 -0.31702 + 70 4PZ -0.13197 -0.35104 -0.60802 0.45288 0.27585 + 71 5PX 0.32836 0.27417 0.70270 -0.24255 0.01917 + 72 5PY -0.36139 -0.38612 -0.27417 0.14004 -0.01107 + 73 5PZ 0.24945 0.13884 0.24048 -0.23499 -0.12001 + 74 6 H 1S 0.00000 -0.53201 0.00000 0.60086 -0.55379 + 75 2S 0.00000 1.93413 0.00000 -1.06644 -0.88507 + 76 3S 0.00000 -0.13896 0.00000 -0.21361 -0.11173 + 77 4PX -0.75026 0.00000 0.39783 0.00000 0.00000 + 78 4PY 0.00000 -0.35067 0.00000 0.56222 -0.63405 + 79 4PZ 0.00000 -0.70208 0.00000 0.45288 -0.27585 + 80 5PX -0.29759 0.00000 -0.22782 0.00000 0.00000 + 81 5PY 0.00000 0.86099 0.00000 -0.28007 -0.02213 + 82 5PZ 0.00000 0.27768 0.00000 -0.23499 0.12001 + 83 7 H 1S -0.01345 0.26601 0.46074 0.60086 -0.55379 + 84 2S 1.23502 -0.96706 -1.67500 -1.06644 -0.88507 + 85 3S 0.12861 0.06948 0.12034 -0.21361 -0.11173 + 86 4PX 0.13393 -0.02042 0.36246 0.48690 -0.54910 + 87 4PY -0.51049 -0.38604 0.02042 -0.28111 0.31702 + 88 4PZ -0.13197 0.35104 0.60802 0.45288 -0.27585 + 89 5PX 0.32836 -0.27417 -0.70270 -0.24255 -0.01917 + 90 5PY -0.36139 0.38612 0.27417 0.14004 0.01107 + 91 5PZ 0.24945 -0.13884 -0.24048 -0.23499 0.12001 + 92 8 H 1S 0.01345 0.26601 -0.46074 0.60086 -0.55379 + 93 2S -1.23502 -0.96706 1.67500 -1.06644 -0.88507 + 94 3S -0.12861 0.06948 -0.12034 -0.21361 -0.11173 + 95 4PX 0.13393 0.02042 0.36246 -0.48690 0.54910 + 96 4PY 0.51049 -0.38604 -0.02042 -0.28111 0.31702 + 97 4PZ 0.13197 0.35104 -0.60802 0.45288 -0.27585 + 98 5PX 0.32836 0.27417 -0.70270 0.24255 0.01917 + 99 5PY 0.36139 0.38612 -0.27417 0.14004 0.01107 + 100 5PZ -0.24945 -0.13884 0.24048 -0.23499 0.12001 + 96 97 98 99 100 + (A2U)--V (EG)--V (EG)--V (EU)--V (EU)--V + Eigenvalues -- 2.92547 2.94549 2.94549 3.13483 3.13483 + 1 1 C 1S 0.29551 0.00000 0.00000 0.00000 0.00000 + 2 2S 2.45775 0.00000 0.00000 0.00000 0.00000 + 3 3S -20.73041 0.00000 0.00000 0.00000 0.00000 + 4 4S 3.83495 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.70003 0.78965 0.00000 + 6 5PY 0.00000 0.70003 0.00000 0.00000 -0.78965 + 7 5PZ 0.35481 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.88259 2.69925 0.00000 + 9 6PY 0.00000 0.88259 0.00000 0.00000 -2.69925 + 10 6PZ 24.96822 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.15013 0.68230 0.00000 + 12 7PY 0.00000 0.15013 0.00000 0.00000 -0.68230 + 13 7PZ 0.73629 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -1.01344 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 1.15639 0.66076 0.00000 + 16 8D-1 0.00000 1.15639 0.00000 0.00000 -0.66076 + 17 8D+2 0.00000 -0.48735 0.00000 0.00000 1.15928 + 18 8D-2 0.00000 0.00000 -0.48735 -1.15928 0.00000 + 19 9D 0 -5.26376 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.02526 -0.01954 0.00000 + 21 9D-1 0.00000 0.02526 0.00000 0.00000 0.01954 + 22 9D+2 0.00000 0.33256 0.00000 0.00000 -0.07234 + 23 9D-2 0.00000 0.00000 0.33256 0.07234 0.00000 + 24 2 C 1S -0.29551 0.00000 0.00000 0.00000 0.00000 + 25 2S -2.45775 0.00000 0.00000 0.00000 0.00000 + 26 3S 20.73041 0.00000 0.00000 0.00000 0.00000 + 27 4S -3.83495 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 -0.70003 0.78965 0.00000 + 29 5PY 0.00000 -0.70003 0.00000 0.00000 -0.78965 + 30 5PZ 0.35481 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 -0.88259 2.69925 0.00000 + 32 6PY 0.00000 -0.88259 0.00000 0.00000 -2.69925 + 33 6PZ 24.96822 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 -0.15013 0.68230 0.00000 + 35 7PY 0.00000 -0.15013 0.00000 0.00000 -0.68230 + 36 7PZ 0.73629 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 1.01344 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 1.15639 -0.66076 0.00000 + 39 8D-1 0.00000 1.15639 0.00000 0.00000 0.66076 + 40 8D+2 0.00000 -0.48735 0.00000 0.00000 -1.15928 + 41 8D-2 0.00000 0.00000 -0.48735 1.15928 0.00000 + 42 9D 0 5.26376 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.02526 0.01954 0.00000 + 44 9D-1 0.00000 0.02526 0.00000 0.00000 -0.01954 + 45 9D+2 0.00000 0.33256 0.00000 0.00000 0.07234 + 46 9D-2 0.00000 0.00000 0.33256 -0.07234 0.00000 + 47 3 H 1S -0.14388 -0.96300 0.00000 0.00000 1.34350 + 48 2S -6.06122 -0.08907 0.00000 0.00000 2.90320 + 49 3S -0.59242 0.00460 0.00000 0.00000 0.70326 + 50 4PX 0.00000 0.00000 -0.22307 0.13465 0.00000 + 51 4PY 0.29215 0.88119 0.00000 0.00000 -0.86342 + 52 4PZ -0.28069 -0.05679 0.00000 0.00000 -0.44872 + 53 5PX 0.00000 0.00000 -0.34591 -0.41088 0.00000 + 54 5PY 1.30613 -0.09861 0.00000 0.00000 -0.56041 + 55 5PZ -0.03705 0.03175 0.00000 0.00000 -0.56478 + 56 4 H 1S -0.14388 0.48150 0.83398 1.16351 -0.67175 + 57 2S -6.06122 0.04453 0.07714 2.51424 -1.45160 + 58 3S -0.59242 -0.00230 -0.00398 0.60904 -0.35163 + 59 4PX -0.25301 0.47816 0.60513 0.68123 -0.31557 + 60 4PY -0.14607 0.05299 0.47816 0.31557 -0.31684 + 61 4PZ -0.28069 0.02840 0.04918 -0.38860 0.22436 + 62 5PX -1.13114 0.10708 -0.16044 0.31758 -0.42058 + 63 5PY -0.65306 -0.28409 0.10708 0.42058 0.16806 + 64 5PZ -0.03705 -0.01587 -0.02749 -0.48911 0.28239 + 65 5 H 1S -0.14388 0.48150 -0.83398 -1.16351 -0.67175 + 66 2S -6.06122 0.04453 -0.07714 -2.51424 -1.45160 + 67 3S -0.59242 -0.00230 0.00398 -0.60904 -0.35163 + 68 4PX 0.25301 -0.47816 0.60513 0.68123 0.31557 + 69 4PY -0.14607 0.05299 -0.47816 -0.31557 -0.31684 + 70 4PZ -0.28069 0.02840 -0.04918 0.38860 0.22436 + 71 5PX 1.13114 -0.10708 -0.16044 0.31758 0.42058 + 72 5PY -0.65306 -0.28409 -0.10708 -0.42058 0.16806 + 73 5PZ -0.03705 -0.01587 0.02749 0.48911 0.28239 + 74 6 H 1S 0.14388 -0.96300 0.00000 0.00000 -1.34350 + 75 2S 6.06122 -0.08907 0.00000 0.00000 -2.90320 + 76 3S 0.59242 0.00460 0.00000 0.00000 -0.70326 + 77 4PX 0.00000 0.00000 0.22307 0.13465 0.00000 + 78 4PY 0.29215 -0.88119 0.00000 0.00000 -0.86342 + 79 4PZ -0.28069 0.05679 0.00000 0.00000 -0.44872 + 80 5PX 0.00000 0.00000 0.34591 -0.41088 0.00000 + 81 5PY 1.30613 0.09861 0.00000 0.00000 -0.56041 + 82 5PZ -0.03705 -0.03175 0.00000 0.00000 -0.56478 + 83 7 H 1S 0.14388 0.48150 -0.83398 1.16351 0.67175 + 84 2S 6.06122 0.04453 -0.07714 2.51424 1.45160 + 85 3S 0.59242 -0.00230 0.00398 0.60904 0.35163 + 86 4PX 0.25301 0.47816 -0.60513 0.68123 0.31557 + 87 4PY -0.14607 -0.05299 0.47816 -0.31557 -0.31684 + 88 4PZ -0.28069 -0.02840 0.04918 0.38860 0.22436 + 89 5PX 1.13114 0.10708 0.16044 0.31758 0.42058 + 90 5PY -0.65306 0.28409 0.10708 -0.42058 0.16806 + 91 5PZ -0.03705 0.01587 -0.02749 0.48911 0.28239 + 92 8 H 1S 0.14388 0.48150 0.83398 -1.16351 0.67175 + 93 2S 6.06122 0.04453 0.07714 -2.51424 1.45160 + 94 3S 0.59242 -0.00230 -0.00398 -0.60904 0.35163 + 95 4PX -0.25301 -0.47816 -0.60513 0.68123 -0.31557 + 96 4PY -0.14607 -0.05299 -0.47816 0.31557 -0.31684 + 97 4PZ -0.28069 -0.02840 -0.04918 -0.38860 0.22436 + 98 5PX -1.13114 -0.10708 0.16044 0.31758 -0.42058 + 99 5PY -0.65306 0.28409 -0.10708 0.42058 0.16806 + 100 5PZ -0.03705 0.01587 0.02749 -0.48911 0.28239 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02978 + 2 2S -0.04901 0.14324 + 3 3S -0.05696 0.04368 0.02267 + 4 4S -0.02506 0.03150 0.00616 0.01503 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18289 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00078 -0.00125 -0.03654 0.01330 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04863 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00723 0.00212 -0.02074 0.01264 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00222 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00712 -0.01191 -0.00396 -0.00391 0.00000 + 14 8D 0 -0.00103 0.00137 0.00342 -0.00175 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00807 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01064 + 19 9D 0 -0.00204 0.00004 0.00101 -0.00153 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00419 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.01797 + 24 2 C 1S 0.00550 -0.00940 -0.00340 0.01637 0.00000 + 25 2S -0.00940 0.01305 0.02256 -0.03043 0.00000 + 26 3S -0.00340 0.02256 0.01705 -0.00494 0.00000 + 27 4S 0.01637 -0.03043 -0.00494 -0.01493 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00095 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.02967 0.06320 0.04706 0.01639 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.02205 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.01568 0.05497 0.02959 0.01432 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00071 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00341 -0.00398 0.00112 -0.00377 0.00000 + 37 8D 0 -0.00454 0.00922 0.00474 0.00201 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00809 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00131 + 42 9D 0 -0.00063 0.00672 0.00193 0.00158 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00574 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00255 + 47 3 H 1S -0.03423 0.07057 0.01040 0.01958 0.00000 + 48 2S 0.00021 0.01161 -0.00160 0.00280 0.00000 + 49 3S -0.00031 0.00145 0.00007 0.00061 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00544 + 51 4PY 0.00461 -0.00883 -0.00173 -0.00227 0.00000 + 52 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00692 + 54 5PY 0.00041 -0.00435 -0.00075 -0.00080 0.00000 + 55 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00000 + 56 4 H 1S -0.03423 0.07057 0.01040 0.01958 -0.13961 + 57 2S 0.00021 0.01161 -0.00160 0.00280 -0.11381 + 58 3S -0.00031 0.00145 0.00007 0.00061 -0.00228 + 59 4PX -0.00399 0.00764 0.00150 0.00197 -0.00371 + 60 4PY -0.00230 0.00441 0.00087 0.00114 -0.00528 + 61 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00458 + 62 5PX -0.00035 0.00376 0.00065 0.00070 -0.01630 + 63 5PY -0.00020 0.00217 0.00037 0.00040 -0.00541 + 64 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00613 + 65 5 H 1S -0.03423 0.07057 0.01040 0.01958 0.13961 + 66 2S 0.00021 0.01161 -0.00160 0.00280 0.11381 + 67 3S -0.00031 0.00145 0.00007 0.00061 0.00228 + 68 4PX 0.00399 -0.00764 -0.00150 -0.00197 -0.00371 + 69 4PY -0.00230 0.00441 0.00087 0.00114 0.00528 + 70 4PZ 0.00163 -0.00328 -0.00151 -0.00064 -0.00458 + 71 5PX 0.00035 -0.00376 -0.00065 -0.00070 -0.01630 + 72 5PY -0.00020 0.00217 0.00037 0.00040 0.00541 + 73 5PZ -0.00127 0.00004 0.00126 -0.00098 -0.00613 + 74 6 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.00000 + 75 2S 0.00336 -0.00109 -0.00363 -0.00323 0.00000 + 76 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050 + 78 4PY 0.00012 -0.00067 0.00010 -0.00228 0.00000 + 79 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00206 + 81 5PY 0.00008 0.00087 0.00021 -0.00084 0.00000 + 82 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.00000 + 83 7 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.01044 + 84 2S 0.00336 -0.00109 -0.00363 -0.00323 0.04905 + 85 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00220 + 86 4PX 0.00010 -0.00058 0.00009 -0.00198 -0.00033 + 87 4PY -0.00006 0.00034 -0.00005 0.00114 -0.00010 + 88 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00071 + 89 5PX 0.00007 0.00076 0.00018 -0.00072 0.00929 + 90 5PY -0.00004 -0.00044 -0.00011 0.00042 -0.00655 + 91 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.01089 + 92 8 H 1S 0.00405 -0.01195 -0.00360 -0.01996 -0.01044 + 93 2S 0.00336 -0.00109 -0.00363 -0.00323 -0.04905 + 94 3S 0.00109 -0.00116 -0.00038 -0.00064 -0.00220 + 95 4PX -0.00010 0.00058 -0.00009 0.00198 -0.00033 + 96 4PY -0.00006 0.00034 -0.00005 0.00114 0.00010 + 97 4PZ -0.00048 0.00075 0.00108 -0.00057 -0.00071 + 98 5PX -0.00007 -0.00076 -0.00018 0.00072 0.00929 + 99 5PY -0.00004 -0.00044 -0.00011 0.00042 0.00655 + 100 5PZ 0.00237 -0.00439 -0.00196 -0.00108 -0.01089 + 6 7 8 9 10 + 6 5PY 0.18289 + 7 5PZ 0.00000 0.17927 + 8 6PX 0.00000 0.00000 0.01553 + 9 6PY 0.04863 0.00000 0.00000 0.01553 + 10 6PZ 0.00000 0.09949 0.00000 0.00000 0.05875 + 11 7PX 0.00000 0.00000 0.00067 0.00000 0.00000 + 12 7PY 0.00222 0.00000 0.00000 0.00067 0.00000 + 13 7PZ 0.00000 0.00240 0.00000 0.00000 0.00015 + 14 8D 0 0.00000 -0.01380 0.00000 0.00000 -0.00834 + 15 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000 + 16 8D-1 0.00807 0.00000 0.00000 0.00118 0.00000 + 17 8D+2 -0.01064 0.00000 0.00000 -0.00266 0.00000 + 18 8D-2 0.00000 0.00000 -0.00266 0.00000 0.00000 + 19 9D 0 0.00000 -0.00316 0.00000 0.00000 -0.00272 + 20 9D+1 0.00000 0.00000 -0.00180 0.00000 0.00000 + 21 9D-1 -0.00419 0.00000 0.00000 -0.00180 0.00000 + 22 9D+2 0.01797 0.00000 0.00000 0.00507 0.00000 + 23 9D-2 0.00000 0.00000 0.00507 0.00000 0.00000 + 24 2 C 1S 0.00000 0.02967 0.00000 0.00000 0.01568 + 25 2S 0.00000 -0.06320 0.00000 0.00000 -0.05497 + 26 3S 0.00000 -0.04706 0.00000 0.00000 -0.02959 + 27 4S 0.00000 -0.01639 0.00000 0.00000 -0.01432 + 28 5PX 0.00000 0.00000 0.02205 0.00000 0.00000 + 29 5PY 0.00095 0.00000 0.00000 0.02205 0.00000 + 30 5PZ 0.00000 -0.14969 0.00000 0.00000 -0.07241 + 31 6PX 0.00000 0.00000 0.01165 0.00000 0.00000 + 32 6PY 0.02205 0.00000 0.00000 0.01165 0.00000 + 33 6PZ 0.00000 -0.07241 0.00000 0.00000 -0.03364 + 34 7PX 0.00000 0.00000 0.00045 0.00000 0.00000 + 35 7PY 0.00071 0.00000 0.00000 0.00045 0.00000 + 36 7PZ 0.00000 -0.01002 0.00000 0.00000 -0.00707 + 37 8D 0 0.00000 -0.01005 0.00000 0.00000 -0.00491 + 38 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000 + 39 8D-1 0.00809 0.00000 0.00000 0.00118 0.00000 + 40 8D+2 -0.00131 0.00000 0.00000 0.00092 0.00000 + 41 8D-2 0.00000 0.00000 0.00092 0.00000 0.00000 + 42 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00024 + 43 9D+1 0.00000 0.00000 0.00202 0.00000 0.00000 + 44 9D-1 0.00574 0.00000 0.00000 0.00202 0.00000 + 45 9D+2 -0.00255 0.00000 0.00000 -0.00282 0.00000 + 46 9D-2 0.00000 0.00000 -0.00282 0.00000 0.00000 + 47 3 H 1S 0.16121 0.05703 0.00000 0.04133 0.03266 + 48 2S 0.13141 0.02630 0.00000 0.02811 0.01364 + 49 3S 0.00263 0.00164 0.00000 0.00039 0.00105 + 50 4PX 0.00000 0.00000 0.00138 0.00000 0.00000 + 51 4PY -0.00676 -0.00510 0.00000 -0.00183 -0.00293 + 52 4PZ -0.00529 0.00257 0.00000 -0.00130 0.00129 + 53 5PX 0.00000 0.00000 -0.00208 0.00000 0.00000 + 54 5PY -0.01942 -0.00297 0.00000 -0.00359 -0.00148 + 55 5PZ -0.00707 -0.00539 0.00000 -0.00038 -0.00341 + 56 4 H 1S -0.08060 0.05703 -0.03579 -0.02067 0.03266 + 57 2S -0.06571 0.02630 -0.02435 -0.01406 0.01364 + 58 3S -0.00131 0.00164 -0.00034 -0.00020 0.00105 + 59 4PX -0.00528 0.00441 -0.00102 -0.00139 0.00254 + 60 4PY 0.00239 0.00255 -0.00139 0.00058 0.00147 + 61 4PZ 0.00264 0.00257 0.00113 0.00065 0.00129 + 62 5PX -0.00541 0.00258 -0.00322 -0.00066 0.00128 + 63 5PY -0.01005 0.00149 -0.00066 -0.00246 0.00074 + 64 5PZ 0.00354 -0.00539 0.00033 0.00019 -0.00341 + 65 5 H 1S -0.08060 0.05703 0.03579 -0.02067 0.03266 + 66 2S -0.06571 0.02630 0.02435 -0.01406 0.01364 + 67 3S -0.00131 0.00164 0.00034 -0.00020 0.00105 + 68 4PX 0.00528 -0.00441 -0.00102 0.00139 -0.00254 + 69 4PY 0.00239 0.00255 0.00139 0.00058 0.00147 + 70 4PZ 0.00264 0.00257 -0.00113 0.00065 0.00129 + 71 5PX 0.00541 -0.00258 -0.00322 0.00066 -0.00128 + 72 5PY -0.01005 0.00149 0.00066 -0.00246 0.00074 + 73 5PZ 0.00354 -0.00539 -0.00033 0.00019 -0.00341 + 74 6 H 1S 0.01205 0.01763 0.00000 -0.01602 -0.00341 + 75 2S 0.05664 0.02026 0.00000 -0.00064 0.00807 + 76 3S 0.00254 0.00039 0.00000 0.00036 -0.00008 + 77 4PX 0.00000 0.00000 0.00052 0.00000 0.00000 + 78 4PY -0.00027 0.00056 0.00000 -0.00088 -0.00121 + 79 4PZ 0.00082 -0.00377 0.00000 -0.00041 -0.00240 + 80 5PX 0.00000 0.00000 -0.00137 0.00000 0.00000 + 81 5PY 0.01308 0.00133 0.00000 0.00115 -0.00004 + 82 5PZ 0.01257 0.00332 0.00000 0.00249 0.00150 + 83 7 H 1S -0.00602 0.01763 -0.01387 0.00801 -0.00341 + 84 2S -0.02832 0.02026 -0.00055 0.00032 0.00807 + 85 3S -0.00127 0.00039 0.00031 -0.00018 -0.00008 + 86 4PX -0.00010 0.00048 -0.00053 0.00060 -0.00105 + 87 4PY -0.00044 -0.00028 0.00060 0.00017 0.00061 + 88 4PZ -0.00041 -0.00377 -0.00036 0.00021 -0.00240 + 89 5PX -0.00655 0.00115 0.00052 -0.00109 -0.00004 + 90 5PY 0.00173 -0.00066 -0.00109 -0.00074 0.00002 + 91 5PZ -0.00629 0.00332 0.00216 -0.00125 0.00150 + 92 8 H 1S -0.00602 0.01763 0.01387 0.00801 -0.00341 + 93 2S -0.02832 0.02026 0.00055 0.00032 0.00807 + 94 3S -0.00127 0.00039 -0.00031 -0.00018 -0.00008 + 95 4PX 0.00010 -0.00048 -0.00053 -0.00060 0.00105 + 96 4PY -0.00044 -0.00028 -0.00060 0.00017 0.00061 + 97 4PZ -0.00041 -0.00377 0.00036 0.00021 -0.00240 + 98 5PX 0.00655 -0.00115 0.00052 0.00109 0.00004 + 99 5PY 0.00173 -0.00066 0.00109 -0.00074 0.00002 + 100 5PZ -0.00629 0.00332 -0.00216 -0.00125 0.00150 + 11 12 13 14 15 + 11 7PX 0.00003 + 12 7PY 0.00000 0.00003 + 13 7PZ 0.00000 0.00000 0.00133 + 14 8D 0 0.00000 0.00000 -0.00008 0.00122 + 15 8D+1 0.00007 0.00000 0.00000 0.00000 0.00072 + 16 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00012 0.00000 0.00000 0.00000 + 18 8D-2 -0.00012 0.00000 0.00000 0.00000 -0.00053 + 19 9D 0 0.00000 0.00000 0.00022 0.00044 0.00000 + 20 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00007 + 21 9D-1 0.00000 -0.00007 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00023 0.00000 0.00000 0.00000 + 23 9D-2 0.00023 0.00000 0.00000 0.00000 0.00068 + 24 2 C 1S 0.00000 0.00000 -0.00341 -0.00454 0.00000 + 25 2S 0.00000 0.00000 0.00398 0.00922 0.00000 + 26 3S 0.00000 0.00000 -0.00112 0.00474 0.00000 + 27 4S 0.00000 0.00000 0.00377 0.00201 0.00000 + 28 5PX 0.00071 0.00000 0.00000 0.00000 -0.00809 + 29 5PY 0.00000 0.00071 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.01002 0.01005 0.00000 + 31 6PX 0.00045 0.00000 0.00000 0.00000 -0.00118 + 32 6PY 0.00000 0.00045 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00707 0.00491 0.00000 + 34 7PX 0.00002 0.00000 0.00000 0.00000 -0.00007 + 35 7PY 0.00000 0.00002 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00065 0.00105 0.00000 + 37 8D 0 0.00000 0.00000 -0.00105 0.00075 0.00000 + 38 8D+1 0.00007 0.00000 0.00000 0.00000 0.00072 + 39 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 41 8D-2 0.00002 0.00000 0.00000 0.00000 -0.00053 + 42 9D 0 0.00000 0.00000 -0.00058 0.00004 0.00000 + 43 9D+1 0.00009 0.00000 0.00000 0.00000 0.00007 + 44 9D-1 0.00000 0.00009 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00010 0.00000 0.00000 0.00000 + 46 9D-2 -0.00010 0.00000 0.00000 0.00000 0.00069 + 47 3 H 1S 0.00000 0.00191 -0.00507 -0.00369 0.00000 + 48 2S 0.00000 0.00138 -0.00027 -0.00167 0.00000 + 49 3S 0.00000 0.00002 -0.00014 -0.00014 0.00000 + 50 4PX 0.00006 0.00000 0.00000 0.00000 0.00026 + 51 4PY 0.00000 -0.00008 0.00066 0.00030 0.00000 + 52 4PZ 0.00000 -0.00006 0.00033 -0.00021 0.00000 + 53 5PX -0.00009 0.00000 0.00000 0.00000 -0.00022 + 54 5PY 0.00000 -0.00019 0.00024 0.00014 0.00000 + 55 5PZ 0.00000 -0.00004 0.00005 0.00050 0.00000 + 56 4 H 1S -0.00165 -0.00095 -0.00507 -0.00369 -0.00666 + 57 2S -0.00119 -0.00069 -0.00027 -0.00167 -0.00723 + 58 3S -0.00002 -0.00001 -0.00014 -0.00014 -0.00020 + 59 4PX -0.00005 -0.00006 -0.00057 -0.00026 -0.00015 + 60 4PY -0.00006 0.00003 -0.00033 -0.00015 -0.00024 + 61 4PZ 0.00005 0.00003 0.00033 -0.00021 0.00023 + 62 5PX -0.00016 -0.00004 -0.00021 -0.00012 -0.00114 + 63 5PY -0.00004 -0.00012 -0.00012 -0.00007 -0.00053 + 64 5PZ 0.00003 0.00002 0.00005 0.00050 0.00076 + 65 5 H 1S 0.00165 -0.00095 -0.00507 -0.00369 0.00666 + 66 2S 0.00119 -0.00069 -0.00027 -0.00167 0.00723 + 67 3S 0.00002 -0.00001 -0.00014 -0.00014 0.00020 + 68 4PX -0.00005 0.00006 0.00057 0.00026 -0.00015 + 69 4PY 0.00006 0.00003 -0.00033 -0.00015 0.00024 + 70 4PZ -0.00005 0.00003 0.00033 -0.00021 -0.00023 + 71 5PX -0.00016 0.00004 0.00021 0.00012 -0.00114 + 72 5PY 0.00004 -0.00012 -0.00012 -0.00007 0.00053 + 73 5PZ -0.00003 0.00002 0.00005 0.00050 -0.00076 + 74 6 H 1S 0.00000 -0.00047 0.00508 0.00130 0.00000 + 75 2S 0.00000 0.00018 0.00128 -0.00090 0.00000 + 76 3S 0.00000 0.00002 0.00019 0.00002 0.00000 + 77 4PX 0.00001 0.00000 0.00000 0.00000 -0.00026 + 78 4PY 0.00000 -0.00003 0.00051 0.00027 0.00000 + 79 4PZ 0.00000 -0.00001 -0.00002 0.00036 0.00000 + 80 5PX -0.00005 0.00000 0.00000 0.00000 0.00022 + 81 5PY 0.00000 0.00008 0.00018 0.00007 0.00000 + 82 5PZ 0.00000 0.00013 0.00048 -0.00024 0.00000 + 83 7 H 1S -0.00041 0.00023 0.00508 0.00130 0.00667 + 84 2S 0.00016 -0.00009 0.00128 -0.00090 0.00724 + 85 3S 0.00002 -0.00001 0.00019 0.00002 0.00020 + 86 4PX -0.00002 0.00002 0.00044 0.00024 0.00015 + 87 4PY 0.00002 0.00000 -0.00026 -0.00014 -0.00024 + 88 4PZ -0.00001 0.00001 -0.00002 0.00036 0.00024 + 89 5PX 0.00005 -0.00006 0.00015 0.00006 0.00114 + 90 5PY -0.00006 -0.00002 -0.00009 -0.00004 -0.00053 + 91 5PZ 0.00011 -0.00006 0.00048 -0.00024 0.00076 + 92 8 H 1S 0.00041 0.00023 0.00508 0.00130 -0.00667 + 93 2S -0.00016 -0.00009 0.00128 -0.00090 -0.00724 + 94 3S -0.00002 -0.00001 0.00019 0.00002 -0.00020 + 95 4PX -0.00002 -0.00002 -0.00044 -0.00024 0.00015 + 96 4PY -0.00002 0.00000 -0.00026 -0.00014 0.00024 + 97 4PZ 0.00001 0.00001 -0.00002 0.00036 -0.00024 + 98 5PX 0.00005 0.00006 -0.00015 -0.00006 0.00114 + 99 5PY 0.00006 -0.00002 -0.00009 -0.00004 0.00053 + 100 5PZ -0.00011 -0.00006 0.00048 -0.00024 -0.00076 + 16 17 18 19 20 + 16 8D-1 0.00072 + 17 8D+2 -0.00053 0.00063 + 18 8D-2 0.00000 0.00000 0.00063 + 19 9D 0 0.00000 0.00000 0.00000 0.00032 + 20 9D+1 0.00000 0.00000 0.00020 0.00000 0.00027 + 21 9D-1 0.00007 0.00020 0.00000 0.00000 0.00000 + 22 9D+2 0.00068 -0.00103 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00103 0.00000 -0.00049 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.00063 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00672 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00193 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00158 0.00000 + 28 5PX 0.00000 0.00000 0.00131 0.00000 -0.00574 + 29 5PY -0.00809 0.00131 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 31 6PX 0.00000 0.00000 -0.00092 0.00000 -0.00202 + 32 6PY -0.00118 -0.00092 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 + 34 7PX 0.00000 0.00000 -0.00002 0.00000 -0.00009 + 35 7PY -0.00007 -0.00002 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00058 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 38 8D+1 0.00000 0.00000 -0.00053 0.00000 0.00007 + 39 8D-1 0.00072 -0.00053 0.00000 0.00000 0.00000 + 40 8D+2 -0.00053 0.00016 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00016 0.00000 -0.00030 + 42 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 + 43 9D+1 0.00000 0.00000 -0.00030 0.00000 -0.00026 + 44 9D-1 0.00007 -0.00030 0.00000 0.00000 0.00000 + 45 9D+2 0.00069 0.00001 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00001 0.00000 0.00062 + 47 3 H 1S 0.00769 -0.00947 0.00000 -0.00089 0.00000 + 48 2S 0.00835 -0.00807 0.00000 -0.00013 0.00000 + 49 3S 0.00023 -0.00017 0.00000 -0.00006 0.00000 + 50 4PX 0.00000 0.00000 -0.00032 0.00000 -0.00011 + 51 4PY -0.00029 0.00039 0.00000 0.00007 0.00000 + 52 4PZ -0.00027 0.00031 0.00000 -0.00003 0.00000 + 53 5PX 0.00000 0.00000 0.00039 0.00000 0.00022 + 54 5PY -0.00144 0.00123 0.00000 -0.00002 0.00000 + 55 5PZ -0.00087 0.00051 0.00000 0.00021 0.00000 + 56 4 H 1S -0.00384 0.00474 0.00820 -0.00089 0.00285 + 57 2S -0.00418 0.00404 0.00699 -0.00013 0.00106 + 58 3S -0.00011 0.00009 0.00015 -0.00006 -0.00002 + 59 4PX -0.00024 0.00031 0.00021 -0.00006 0.00009 + 60 4PY 0.00013 -0.00014 0.00031 -0.00003 0.00012 + 61 4PZ 0.00014 -0.00016 -0.00027 -0.00003 -0.00008 + 62 5PX -0.00053 0.00036 0.00102 0.00002 0.00008 + 63 5PY -0.00052 0.00060 0.00036 0.00001 -0.00008 + 64 5PZ 0.00044 -0.00025 -0.00044 0.00021 0.00020 + 65 5 H 1S -0.00384 0.00474 -0.00820 -0.00089 -0.00285 + 66 2S -0.00418 0.00404 -0.00699 -0.00013 -0.00106 + 67 3S -0.00011 0.00009 -0.00015 -0.00006 0.00002 + 68 4PX 0.00024 -0.00031 0.00021 0.00006 0.00009 + 69 4PY 0.00013 -0.00014 -0.00031 -0.00003 -0.00012 + 70 4PZ 0.00014 -0.00016 0.00027 -0.00003 0.00008 + 71 5PX 0.00053 -0.00036 0.00102 -0.00002 0.00008 + 72 5PY -0.00052 0.00060 -0.00036 0.00001 0.00008 + 73 5PZ 0.00044 -0.00025 0.00044 0.00021 -0.00020 + 74 6 H 1S 0.00770 -0.00191 0.00000 0.00330 0.00000 + 75 2S 0.00836 -0.00428 0.00000 0.00052 0.00000 + 76 3S 0.00023 -0.00017 0.00000 0.00007 0.00000 + 77 4PX 0.00000 0.00000 0.00007 0.00000 -0.00016 + 78 4PY 0.00029 -0.00004 0.00000 0.00041 0.00000 + 79 4PZ 0.00027 -0.00009 0.00000 0.00015 0.00000 + 80 5PX 0.00000 0.00000 0.00007 0.00000 0.00026 + 81 5PY 0.00144 -0.00091 0.00000 0.00020 0.00000 + 82 5PZ 0.00087 -0.00078 0.00000 0.00001 0.00000 + 83 7 H 1S -0.00385 0.00095 -0.00165 0.00330 0.00413 + 84 2S -0.00418 0.00214 -0.00371 0.00052 0.00244 + 85 3S -0.00011 0.00008 -0.00015 0.00007 0.00002 + 86 4PX -0.00024 0.00005 -0.00001 0.00036 0.00012 + 87 4PY -0.00013 0.00004 0.00005 -0.00021 -0.00016 + 88 4PZ -0.00014 0.00004 -0.00008 0.00015 0.00013 + 89 5PX -0.00053 0.00042 -0.00066 0.00017 0.00030 + 90 5PY 0.00052 -0.00018 0.00042 -0.00010 -0.00002 + 91 5PZ -0.00044 0.00039 -0.00068 0.00001 -0.00006 + 92 8 H 1S -0.00385 0.00095 0.00165 0.00330 -0.00413 + 93 2S -0.00418 0.00214 0.00371 0.00052 -0.00244 + 94 3S -0.00011 0.00008 0.00015 0.00007 -0.00002 + 95 4PX 0.00024 -0.00005 -0.00001 -0.00036 0.00012 + 96 4PY -0.00013 0.00004 -0.00005 -0.00021 0.00016 + 97 4PZ -0.00014 0.00004 0.00008 0.00015 -0.00013 + 98 5PX 0.00053 -0.00042 -0.00066 -0.00017 0.00030 + 99 5PY 0.00052 -0.00018 -0.00042 -0.00010 0.00002 + 100 5PZ -0.00044 0.00039 0.00068 0.00001 0.00006 + 21 22 23 24 25 + 21 9D-1 0.00027 + 22 9D+2 -0.00049 0.00180 + 23 9D-2 0.00000 0.00000 0.00180 + 24 2 C 1S 0.00000 0.00000 0.00000 1.02978 + 25 2S 0.00000 0.00000 0.00000 -0.04901 0.14324 + 26 3S 0.00000 0.00000 0.00000 -0.05696 0.04368 + 27 4S 0.00000 0.00000 0.00000 -0.02506 0.03150 + 28 5PX 0.00000 0.00000 0.00255 0.00000 0.00000 + 29 5PY -0.00574 0.00255 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00078 0.00125 + 31 6PX 0.00000 0.00000 0.00282 0.00000 0.00000 + 32 6PY -0.00202 0.00282 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00723 -0.00212 + 34 7PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 35 7PY -0.00009 0.00010 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00712 0.01191 + 37 8D 0 0.00000 0.00000 0.00000 -0.00103 0.00137 + 38 8D+1 0.00000 0.00000 0.00069 0.00000 0.00000 + 39 8D-1 0.00007 0.00069 0.00000 0.00000 0.00000 + 40 8D+2 -0.00030 0.00001 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00204 0.00004 + 43 9D+1 0.00000 0.00000 0.00062 0.00000 0.00000 + 44 9D-1 -0.00026 0.00062 0.00000 0.00000 0.00000 + 45 9D+2 0.00062 -0.00049 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 47 3 H 1S -0.00329 0.01566 0.00000 0.00405 -0.01195 + 48 2S -0.00122 0.01214 0.00000 0.00336 -0.00109 + 49 3S 0.00002 0.00022 0.00000 0.00109 -0.00116 + 50 4PX 0.00000 0.00000 0.00053 0.00000 0.00000 + 51 4PY 0.00016 -0.00067 0.00000 -0.00012 0.00067 + 52 4PZ 0.00009 -0.00051 0.00000 0.00048 -0.00075 + 53 5PX 0.00000 0.00000 -0.00071 0.00000 0.00000 + 54 5PY 0.00003 -0.00173 0.00000 -0.00008 -0.00087 + 55 5PZ -0.00023 -0.00053 0.00000 -0.00237 0.00439 + 56 4 H 1S 0.00165 -0.00783 -0.01357 0.00405 -0.01195 + 57 2S 0.00061 -0.00607 -0.01051 0.00336 -0.00109 + 58 3S -0.00001 -0.00011 -0.00019 0.00109 -0.00116 + 59 4PX 0.00012 -0.00052 -0.00037 0.00010 -0.00058 + 60 4PY -0.00004 0.00023 -0.00052 0.00006 -0.00034 + 61 4PZ -0.00005 0.00025 0.00044 0.00048 -0.00075 + 62 5PX -0.00008 -0.00044 -0.00148 0.00007 0.00076 + 63 5PY 0.00017 -0.00096 -0.00044 0.00004 0.00044 + 64 5PZ 0.00012 0.00026 0.00046 -0.00237 0.00439 + 65 5 H 1S 0.00165 -0.00783 0.01357 0.00405 -0.01195 + 66 2S 0.00061 -0.00607 0.01051 0.00336 -0.00109 + 67 3S -0.00001 -0.00011 0.00019 0.00109 -0.00116 + 68 4PX -0.00012 0.00052 -0.00037 -0.00010 0.00058 + 69 4PY -0.00004 0.00023 0.00052 0.00006 -0.00034 + 70 4PZ -0.00005 0.00025 -0.00044 0.00048 -0.00075 + 71 5PX 0.00008 0.00044 -0.00148 -0.00007 -0.00076 + 72 5PY 0.00017 -0.00096 0.00044 0.00004 0.00044 + 73 5PZ 0.00012 0.00026 -0.00046 -0.00237 0.00439 + 74 6 H 1S 0.00477 -0.00099 0.00000 -0.03423 0.07057 + 75 2S 0.00282 0.00379 0.00000 0.00021 0.01161 + 76 3S 0.00002 0.00021 0.00000 -0.00031 0.00145 + 77 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 78 4PY 0.00022 -0.00012 0.00000 -0.00461 0.00883 + 79 4PZ 0.00015 0.00001 0.00000 -0.00163 0.00328 + 80 5PX 0.00000 0.00000 -0.00029 0.00000 0.00000 + 81 5PY 0.00031 0.00102 0.00000 -0.00041 0.00435 + 82 5PZ -0.00006 0.00114 0.00000 0.00127 -0.00004 + 83 7 H 1S -0.00238 0.00049 -0.00085 -0.03423 0.07057 + 84 2S -0.00141 -0.00190 0.00329 0.00021 0.01161 + 85 3S -0.00001 -0.00011 0.00019 -0.00031 0.00145 + 86 4PX -0.00016 0.00006 -0.00008 -0.00399 0.00764 + 87 4PY -0.00006 -0.00001 0.00006 0.00230 -0.00441 + 88 4PZ -0.00007 0.00000 0.00001 -0.00163 0.00328 + 89 5PX -0.00002 -0.00057 0.00069 -0.00035 0.00376 + 90 5PY 0.00028 0.00003 -0.00057 0.00020 -0.00217 + 91 5PZ 0.00003 -0.00057 0.00099 0.00127 -0.00004 + 92 8 H 1S -0.00238 0.00049 0.00085 -0.03423 0.07057 + 93 2S -0.00141 -0.00190 -0.00329 0.00021 0.01161 + 94 3S -0.00001 -0.00011 -0.00019 -0.00031 0.00145 + 95 4PX 0.00016 -0.00006 -0.00008 0.00399 -0.00764 + 96 4PY -0.00006 -0.00001 -0.00006 0.00230 -0.00441 + 97 4PZ -0.00007 0.00000 -0.00001 -0.00163 0.00328 + 98 5PX 0.00002 0.00057 0.00069 0.00035 -0.00376 + 99 5PY 0.00028 0.00003 0.00057 0.00020 -0.00217 + 100 5PZ 0.00003 -0.00057 -0.00099 0.00127 -0.00004 + 26 27 28 29 30 + 26 3S 0.02267 + 27 4S 0.00616 0.01503 + 28 5PX 0.00000 0.00000 0.18289 + 29 5PY 0.00000 0.00000 0.00000 0.18289 + 30 5PZ 0.03654 -0.01330 0.00000 0.00000 0.17927 + 31 6PX 0.00000 0.00000 0.04863 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.04863 0.00000 + 33 6PZ 0.02074 -0.01264 0.00000 0.00000 0.09949 + 34 7PX 0.00000 0.00000 0.00222 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00222 0.00000 + 36 7PZ 0.00396 0.00391 0.00000 0.00000 0.00240 + 37 8D 0 0.00342 -0.00175 0.00000 0.00000 0.01380 + 38 8D+1 0.00000 0.00000 -0.00807 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.00807 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.01064 0.00000 + 41 8D-2 0.00000 0.00000 0.01064 0.00000 0.00000 + 42 9D 0 0.00101 -0.00153 0.00000 0.00000 0.00316 + 43 9D+1 0.00000 0.00000 0.00419 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00419 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.01797 0.00000 + 46 9D-2 0.00000 0.00000 -0.01797 0.00000 0.00000 + 47 3 H 1S -0.00360 -0.01996 0.00000 -0.01205 -0.01763 + 48 2S -0.00363 -0.00323 0.00000 -0.05664 -0.02026 + 49 3S -0.00038 -0.00064 0.00000 -0.00254 -0.00039 + 50 4PX 0.00000 0.00000 -0.00050 0.00000 0.00000 + 51 4PY -0.00010 0.00228 0.00000 -0.00027 0.00056 + 52 4PZ -0.00108 0.00057 0.00000 0.00082 -0.00377 + 53 5PX 0.00000 0.00000 -0.00206 0.00000 0.00000 + 54 5PY -0.00021 0.00084 0.00000 0.01308 0.00133 + 55 5PZ 0.00196 0.00108 0.00000 0.01257 0.00332 + 56 4 H 1S -0.00360 -0.01996 0.01044 0.00602 -0.01763 + 57 2S -0.00363 -0.00323 0.04905 0.02832 -0.02026 + 58 3S -0.00038 -0.00064 0.00220 0.00127 -0.00039 + 59 4PX 0.00009 -0.00198 -0.00033 0.00010 -0.00048 + 60 4PY 0.00005 -0.00114 0.00010 -0.00044 -0.00028 + 61 4PZ -0.00108 0.00057 -0.00071 -0.00041 -0.00377 + 62 5PX 0.00018 -0.00072 0.00929 0.00655 -0.00115 + 63 5PY 0.00011 -0.00042 0.00655 0.00173 -0.00066 + 64 5PZ 0.00196 0.00108 -0.01089 -0.00629 0.00332 + 65 5 H 1S -0.00360 -0.01996 -0.01044 0.00602 -0.01763 + 66 2S -0.00363 -0.00323 -0.04905 0.02832 -0.02026 + 67 3S -0.00038 -0.00064 -0.00220 0.00127 -0.00039 + 68 4PX -0.00009 0.00198 -0.00033 -0.00010 0.00048 + 69 4PY 0.00005 -0.00114 -0.00010 -0.00044 -0.00028 + 70 4PZ -0.00108 0.00057 0.00071 -0.00041 -0.00377 + 71 5PX -0.00018 0.00072 0.00929 -0.00655 0.00115 + 72 5PY 0.00011 -0.00042 -0.00655 0.00173 -0.00066 + 73 5PZ 0.00196 0.00108 0.01089 -0.00629 0.00332 + 74 6 H 1S 0.01040 0.01958 0.00000 -0.16121 -0.05703 + 75 2S -0.00160 0.00280 0.00000 -0.13141 -0.02630 + 76 3S 0.00007 0.00061 0.00000 -0.00263 -0.00164 + 77 4PX 0.00000 0.00000 0.00544 0.00000 0.00000 + 78 4PY 0.00173 0.00227 0.00000 -0.00676 -0.00510 + 79 4PZ 0.00151 0.00064 0.00000 -0.00529 0.00257 + 80 5PX 0.00000 0.00000 -0.00692 0.00000 0.00000 + 81 5PY 0.00075 0.00080 0.00000 -0.01942 -0.00297 + 82 5PZ -0.00126 0.00098 0.00000 -0.00707 -0.00539 + 83 7 H 1S 0.01040 0.01958 -0.13961 0.08060 -0.05703 + 84 2S -0.00160 0.00280 -0.11381 0.06571 -0.02630 + 85 3S 0.00007 0.00061 -0.00228 0.00131 -0.00164 + 86 4PX 0.00150 0.00197 -0.00371 0.00528 -0.00441 + 87 4PY -0.00087 -0.00114 0.00528 0.00239 0.00255 + 88 4PZ 0.00151 0.00064 -0.00458 0.00264 0.00257 + 89 5PX 0.00065 0.00070 -0.01630 0.00541 -0.00258 + 90 5PY -0.00037 -0.00040 0.00541 -0.01005 0.00149 + 91 5PZ -0.00126 0.00098 -0.00613 0.00354 -0.00539 + 92 8 H 1S 0.01040 0.01958 0.13961 0.08060 -0.05703 + 93 2S -0.00160 0.00280 0.11381 0.06571 -0.02630 + 94 3S 0.00007 0.00061 0.00228 0.00131 -0.00164 + 95 4PX -0.00150 -0.00197 -0.00371 -0.00528 0.00441 + 96 4PY -0.00087 -0.00114 -0.00528 0.00239 0.00255 + 97 4PZ 0.00151 0.00064 0.00458 0.00264 0.00257 + 98 5PX -0.00065 -0.00070 -0.01630 -0.00541 0.00258 + 99 5PY -0.00037 -0.00040 -0.00541 -0.01005 0.00149 + 100 5PZ -0.00126 0.00098 0.00613 0.00354 -0.00539 + 31 32 33 34 35 + 31 6PX 0.01553 + 32 6PY 0.00000 0.01553 + 33 6PZ 0.00000 0.00000 0.05875 + 34 7PX 0.00067 0.00000 0.00000 0.00003 + 35 7PY 0.00000 0.00067 0.00000 0.00000 0.00003 + 36 7PZ 0.00000 0.00000 0.00015 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00834 0.00000 0.00000 + 38 8D+1 -0.00118 0.00000 0.00000 -0.00007 0.00000 + 39 8D-1 0.00000 -0.00118 0.00000 0.00000 -0.00007 + 40 8D+2 0.00000 0.00266 0.00000 0.00000 0.00012 + 41 8D-2 0.00266 0.00000 0.00000 0.00012 0.00000 + 42 9D 0 0.00000 0.00000 0.00272 0.00000 0.00000 + 43 9D+1 0.00180 0.00000 0.00000 0.00007 0.00000 + 44 9D-1 0.00000 0.00180 0.00000 0.00000 0.00007 + 45 9D+2 0.00000 -0.00507 0.00000 0.00000 -0.00023 + 46 9D-2 -0.00507 0.00000 0.00000 -0.00023 0.00000 + 47 3 H 1S 0.00000 0.01602 0.00341 0.00000 0.00047 + 48 2S 0.00000 0.00064 -0.00807 0.00000 -0.00018 + 49 3S 0.00000 -0.00036 0.00008 0.00000 -0.00002 + 50 4PX 0.00052 0.00000 0.00000 0.00001 0.00000 + 51 4PY 0.00000 -0.00088 -0.00121 0.00000 -0.00003 + 52 4PZ 0.00000 -0.00041 -0.00240 0.00000 -0.00001 + 53 5PX -0.00137 0.00000 0.00000 -0.00005 0.00000 + 54 5PY 0.00000 0.00115 -0.00004 0.00000 0.00008 + 55 5PZ 0.00000 0.00249 0.00150 0.00000 0.00013 + 56 4 H 1S -0.01387 -0.00801 0.00341 -0.00041 -0.00023 + 57 2S -0.00055 -0.00032 -0.00807 0.00016 0.00009 + 58 3S 0.00031 0.00018 0.00008 0.00002 0.00001 + 59 4PX -0.00053 -0.00060 0.00105 -0.00002 -0.00002 + 60 4PY -0.00060 0.00017 0.00061 -0.00002 0.00000 + 61 4PZ 0.00036 0.00021 -0.00240 0.00001 0.00001 + 62 5PX 0.00052 0.00109 0.00004 0.00005 0.00006 + 63 5PY 0.00109 -0.00074 0.00002 0.00006 -0.00002 + 64 5PZ -0.00216 -0.00125 0.00150 -0.00011 -0.00006 + 65 5 H 1S 0.01387 -0.00801 0.00341 0.00041 -0.00023 + 66 2S 0.00055 -0.00032 -0.00807 -0.00016 0.00009 + 67 3S -0.00031 0.00018 0.00008 -0.00002 0.00001 + 68 4PX -0.00053 0.00060 -0.00105 -0.00002 0.00002 + 69 4PY 0.00060 0.00017 0.00061 0.00002 0.00000 + 70 4PZ -0.00036 0.00021 -0.00240 -0.00001 0.00001 + 71 5PX 0.00052 -0.00109 -0.00004 0.00005 -0.00006 + 72 5PY -0.00109 -0.00074 0.00002 -0.00006 -0.00002 + 73 5PZ 0.00216 -0.00125 0.00150 0.00011 -0.00006 + 74 6 H 1S 0.00000 -0.04133 -0.03266 0.00000 -0.00191 + 75 2S 0.00000 -0.02811 -0.01364 0.00000 -0.00138 + 76 3S 0.00000 -0.00039 -0.00105 0.00000 -0.00002 + 77 4PX 0.00138 0.00000 0.00000 0.00006 0.00000 + 78 4PY 0.00000 -0.00183 -0.00293 0.00000 -0.00008 + 79 4PZ 0.00000 -0.00130 0.00129 0.00000 -0.00006 + 80 5PX -0.00208 0.00000 0.00000 -0.00009 0.00000 + 81 5PY 0.00000 -0.00359 -0.00148 0.00000 -0.00019 + 82 5PZ 0.00000 -0.00038 -0.00341 0.00000 -0.00004 + 83 7 H 1S -0.03579 0.02067 -0.03266 -0.00165 0.00095 + 84 2S -0.02435 0.01406 -0.01364 -0.00119 0.00069 + 85 3S -0.00034 0.00020 -0.00105 -0.00002 0.00001 + 86 4PX -0.00102 0.00139 -0.00254 -0.00005 0.00006 + 87 4PY 0.00139 0.00058 0.00147 0.00006 0.00003 + 88 4PZ -0.00113 0.00065 0.00129 -0.00005 0.00003 + 89 5PX -0.00322 0.00066 -0.00128 -0.00016 0.00004 + 90 5PY 0.00066 -0.00246 0.00074 0.00004 -0.00012 + 91 5PZ -0.00033 0.00019 -0.00341 -0.00003 0.00002 + 92 8 H 1S 0.03579 0.02067 -0.03266 0.00165 0.00095 + 93 2S 0.02435 0.01406 -0.01364 0.00119 0.00069 + 94 3S 0.00034 0.00020 -0.00105 0.00002 0.00001 + 95 4PX -0.00102 -0.00139 0.00254 -0.00005 -0.00006 + 96 4PY -0.00139 0.00058 0.00147 -0.00006 0.00003 + 97 4PZ 0.00113 0.00065 0.00129 0.00005 0.00003 + 98 5PX -0.00322 -0.00066 0.00128 -0.00016 -0.00004 + 99 5PY -0.00066 -0.00246 0.00074 -0.00004 -0.00012 + 100 5PZ 0.00033 0.00019 -0.00341 0.00003 0.00002 + 36 37 38 39 40 + 36 7PZ 0.00133 + 37 8D 0 0.00008 0.00122 + 38 8D+1 0.00000 0.00000 0.00072 + 39 8D-1 0.00000 0.00000 0.00000 0.00072 + 40 8D+2 0.00000 0.00000 0.00000 -0.00053 0.00063 + 41 8D-2 0.00000 0.00000 -0.00053 0.00000 0.00000 + 42 9D 0 -0.00022 0.00044 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00007 0.00020 + 45 9D+2 0.00000 0.00000 0.00000 0.00068 -0.00103 + 46 9D-2 0.00000 0.00000 0.00068 0.00000 0.00000 + 47 3 H 1S -0.00508 0.00130 0.00000 0.00770 -0.00191 + 48 2S -0.00128 -0.00090 0.00000 0.00836 -0.00428 + 49 3S -0.00019 0.00002 0.00000 0.00023 -0.00017 + 50 4PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 51 4PY 0.00051 -0.00027 0.00000 -0.00029 0.00004 + 52 4PZ -0.00002 -0.00036 0.00000 -0.00027 0.00009 + 53 5PX 0.00000 0.00000 -0.00022 0.00000 0.00000 + 54 5PY 0.00018 -0.00007 0.00000 -0.00144 0.00091 + 55 5PZ 0.00048 0.00024 0.00000 -0.00087 0.00078 + 56 4 H 1S -0.00508 0.00130 -0.00667 -0.00385 0.00095 + 57 2S -0.00128 -0.00090 -0.00724 -0.00418 0.00214 + 58 3S -0.00019 0.00002 -0.00020 -0.00011 0.00008 + 59 4PX -0.00044 0.00024 -0.00015 -0.00024 0.00005 + 60 4PY -0.00026 0.00014 -0.00024 0.00013 -0.00004 + 61 4PZ -0.00002 -0.00036 0.00024 0.00014 -0.00004 + 62 5PX -0.00015 0.00006 -0.00114 -0.00053 0.00042 + 63 5PY -0.00009 0.00004 -0.00053 -0.00052 0.00018 + 64 5PZ 0.00048 0.00024 0.00076 0.00044 -0.00039 + 65 5 H 1S -0.00508 0.00130 0.00667 -0.00385 0.00095 + 66 2S -0.00128 -0.00090 0.00724 -0.00418 0.00214 + 67 3S -0.00019 0.00002 0.00020 -0.00011 0.00008 + 68 4PX 0.00044 -0.00024 -0.00015 0.00024 -0.00005 + 69 4PY -0.00026 0.00014 0.00024 0.00013 -0.00004 + 70 4PZ -0.00002 -0.00036 -0.00024 0.00014 -0.00004 + 71 5PX 0.00015 -0.00006 -0.00114 0.00053 -0.00042 + 72 5PY -0.00009 0.00004 0.00053 -0.00052 0.00018 + 73 5PZ 0.00048 0.00024 -0.00076 0.00044 -0.00039 + 74 6 H 1S 0.00507 -0.00369 0.00000 0.00769 -0.00947 + 75 2S 0.00027 -0.00167 0.00000 0.00835 -0.00807 + 76 3S 0.00014 -0.00014 0.00000 0.00023 -0.00017 + 77 4PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 78 4PY 0.00066 -0.00030 0.00000 0.00029 -0.00039 + 79 4PZ 0.00033 0.00021 0.00000 0.00027 -0.00031 + 80 5PX 0.00000 0.00000 0.00022 0.00000 0.00000 + 81 5PY 0.00024 -0.00014 0.00000 0.00144 -0.00123 + 82 5PZ 0.00005 -0.00050 0.00000 0.00087 -0.00051 + 83 7 H 1S 0.00507 -0.00369 0.00666 -0.00384 0.00474 + 84 2S 0.00027 -0.00167 0.00723 -0.00418 0.00404 + 85 3S 0.00014 -0.00014 0.00020 -0.00011 0.00009 + 86 4PX 0.00057 -0.00026 0.00015 -0.00024 0.00031 + 87 4PY -0.00033 0.00015 -0.00024 -0.00013 0.00014 + 88 4PZ 0.00033 0.00021 0.00023 -0.00014 0.00016 + 89 5PX 0.00021 -0.00012 0.00114 -0.00053 0.00036 + 90 5PY -0.00012 0.00007 -0.00053 0.00052 -0.00060 + 91 5PZ 0.00005 -0.00050 0.00076 -0.00044 0.00025 + 92 8 H 1S 0.00507 -0.00369 -0.00666 -0.00384 0.00474 + 93 2S 0.00027 -0.00167 -0.00723 -0.00418 0.00404 + 94 3S 0.00014 -0.00014 -0.00020 -0.00011 0.00009 + 95 4PX -0.00057 0.00026 0.00015 0.00024 -0.00031 + 96 4PY -0.00033 0.00015 0.00024 -0.00013 0.00014 + 97 4PZ 0.00033 0.00021 -0.00023 -0.00014 0.00016 + 98 5PX -0.00021 0.00012 0.00114 0.00053 -0.00036 + 99 5PY -0.00012 0.00007 0.00053 0.00052 -0.00060 + 100 5PZ 0.00005 -0.00050 -0.00076 -0.00044 0.00025 + 41 42 43 44 45 + 41 8D-2 0.00063 + 42 9D 0 0.00000 0.00032 + 43 9D+1 0.00020 0.00000 0.00027 + 44 9D-1 0.00000 0.00000 0.00000 0.00027 + 45 9D+2 0.00000 0.00000 0.00000 -0.00049 0.00180 + 46 9D-2 -0.00103 0.00000 -0.00049 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00330 0.00000 0.00477 -0.00099 + 48 2S 0.00000 0.00052 0.00000 0.00282 0.00379 + 49 3S 0.00000 0.00007 0.00000 0.00002 0.00021 + 50 4PX -0.00007 0.00000 0.00016 0.00000 0.00000 + 51 4PY 0.00000 -0.00041 0.00000 -0.00022 0.00012 + 52 4PZ 0.00000 -0.00015 0.00000 -0.00015 -0.00001 + 53 5PX -0.00007 0.00000 -0.00026 0.00000 0.00000 + 54 5PY 0.00000 -0.00020 0.00000 -0.00031 -0.00102 + 55 5PZ 0.00000 -0.00001 0.00000 0.00006 -0.00114 + 56 4 H 1S 0.00165 0.00330 -0.00413 -0.00238 0.00049 + 57 2S 0.00371 0.00052 -0.00244 -0.00141 -0.00190 + 58 3S 0.00015 0.00007 -0.00002 -0.00001 -0.00011 + 59 4PX 0.00001 0.00036 -0.00012 -0.00016 0.00006 + 60 4PY 0.00005 0.00021 -0.00016 0.00006 0.00001 + 61 4PZ -0.00008 -0.00015 0.00013 0.00007 0.00000 + 62 5PX 0.00066 0.00017 -0.00030 -0.00002 -0.00057 + 63 5PY 0.00042 0.00010 -0.00002 -0.00028 -0.00003 + 64 5PZ -0.00068 -0.00001 -0.00006 -0.00003 0.00057 + 65 5 H 1S -0.00165 0.00330 0.00413 -0.00238 0.00049 + 66 2S -0.00371 0.00052 0.00244 -0.00141 -0.00190 + 67 3S -0.00015 0.00007 0.00002 -0.00001 -0.00011 + 68 4PX 0.00001 -0.00036 -0.00012 0.00016 -0.00006 + 69 4PY -0.00005 0.00021 0.00016 0.00006 0.00001 + 70 4PZ 0.00008 -0.00015 -0.00013 0.00007 0.00000 + 71 5PX 0.00066 -0.00017 -0.00030 0.00002 0.00057 + 72 5PY -0.00042 0.00010 0.00002 -0.00028 -0.00003 + 73 5PZ 0.00068 -0.00001 0.00006 -0.00003 0.00057 + 74 6 H 1S 0.00000 -0.00089 0.00000 -0.00329 0.01566 + 75 2S 0.00000 -0.00013 0.00000 -0.00122 0.01214 + 76 3S 0.00000 -0.00006 0.00000 0.00002 0.00022 + 77 4PX 0.00032 0.00000 0.00011 0.00000 0.00000 + 78 4PY 0.00000 -0.00007 0.00000 -0.00016 0.00067 + 79 4PZ 0.00000 0.00003 0.00000 -0.00009 0.00051 + 80 5PX -0.00039 0.00000 -0.00022 0.00000 0.00000 + 81 5PY 0.00000 0.00002 0.00000 -0.00003 0.00173 + 82 5PZ 0.00000 -0.00021 0.00000 0.00023 0.00053 + 83 7 H 1S -0.00820 -0.00089 -0.00285 0.00165 -0.00783 + 84 2S -0.00699 -0.00013 -0.00106 0.00061 -0.00607 + 85 3S -0.00015 -0.00006 0.00002 -0.00001 -0.00011 + 86 4PX -0.00021 -0.00006 -0.00009 0.00012 -0.00052 + 87 4PY 0.00031 0.00003 0.00012 0.00004 -0.00023 + 88 4PZ -0.00027 0.00003 -0.00008 0.00005 -0.00025 + 89 5PX -0.00102 0.00002 -0.00008 -0.00008 -0.00044 + 90 5PY 0.00036 -0.00001 -0.00008 -0.00017 0.00096 + 91 5PZ -0.00044 -0.00021 0.00020 -0.00012 -0.00026 + 92 8 H 1S 0.00820 -0.00089 0.00285 0.00165 -0.00783 + 93 2S 0.00699 -0.00013 0.00106 0.00061 -0.00607 + 94 3S 0.00015 -0.00006 -0.00002 -0.00001 -0.00011 + 95 4PX -0.00021 0.00006 -0.00009 -0.00012 0.00052 + 96 4PY -0.00031 0.00003 -0.00012 0.00004 -0.00023 + 97 4PZ 0.00027 0.00003 0.00008 0.00005 -0.00025 + 98 5PX -0.00102 -0.00002 -0.00008 0.00008 0.00044 + 99 5PY -0.00036 -0.00001 0.00008 -0.00017 0.00096 + 100 5PZ 0.00044 -0.00021 -0.00020 -0.00012 -0.00026 + 46 47 48 49 50 + 46 9D-2 0.00180 + 47 3 H 1S 0.00000 0.19644 + 48 2S 0.00000 0.13416 0.11767 + 49 3S 0.00000 0.00373 0.00301 0.00011 + 50 4PX -0.00002 0.00000 0.00000 0.00000 0.00016 + 51 4PY 0.00000 -0.01198 -0.00628 -0.00023 0.00000 + 52 4PZ 0.00000 -0.00552 -0.00393 -0.00010 0.00000 + 53 5PX 0.00029 0.00000 0.00000 0.00000 -0.00020 + 54 5PY 0.00000 -0.02117 -0.01898 -0.00053 0.00000 + 55 5PZ 0.00000 -0.00878 -0.00968 -0.00034 0.00000 + 56 4 H 1S 0.00085 -0.01807 -0.04566 -0.00002 -0.00419 + 57 2S -0.00329 -0.04566 -0.05092 -0.00103 -0.00353 + 58 3S -0.00019 -0.00002 -0.00103 0.00000 -0.00007 + 59 4PX 0.00008 0.00056 -0.00255 0.00004 -0.00011 + 60 4PY 0.00006 0.00516 0.00261 0.00011 -0.00016 + 61 4PZ 0.00001 0.00156 0.00217 0.00003 0.00014 + 62 5PX -0.00069 -0.00253 -0.00518 -0.00012 -0.00051 + 63 5PY -0.00057 -0.00742 -0.00733 -0.00014 -0.00018 + 64 5PZ 0.00099 0.00190 0.00387 0.00007 0.00021 + 65 5 H 1S -0.00085 -0.01807 -0.04566 -0.00002 0.00419 + 66 2S 0.00329 -0.04566 -0.05092 -0.00103 0.00353 + 67 3S 0.00019 -0.00002 -0.00103 0.00000 0.00007 + 68 4PX 0.00008 -0.00056 0.00255 -0.00004 -0.00011 + 69 4PY -0.00006 0.00516 0.00261 0.00011 0.00016 + 70 4PZ -0.00001 0.00156 0.00217 0.00003 -0.00014 + 71 5PX -0.00069 0.00253 0.00518 0.00012 -0.00051 + 72 5PY 0.00057 -0.00742 -0.00733 -0.00014 0.00018 + 73 5PZ -0.00099 0.00190 0.00387 0.00007 -0.00021 + 74 6 H 1S 0.00000 0.02295 0.06545 0.00200 0.00000 + 75 2S 0.00000 0.06545 0.08602 0.00272 0.00000 + 76 3S 0.00000 0.00200 0.00272 0.00006 0.00000 + 77 4PX -0.00053 0.00000 0.00000 0.00000 -0.00003 + 78 4PY 0.00000 0.00023 0.00249 0.00003 0.00000 + 79 4PZ 0.00000 0.00029 0.00187 0.00005 0.00000 + 80 5PX 0.00071 0.00000 0.00000 0.00000 -0.00004 + 81 5PY 0.00000 0.01383 0.01606 0.00045 0.00000 + 82 5PZ 0.00000 0.01049 0.01149 0.00026 0.00000 + 83 7 H 1S 0.01357 -0.01003 -0.02337 -0.00164 0.00071 + 84 2S 0.01051 -0.02337 -0.03695 -0.00126 0.00179 + 85 3S 0.00019 -0.00164 -0.00126 -0.00005 0.00007 + 86 4PX 0.00037 -0.00047 -0.00124 -0.00012 0.00000 + 87 4PY -0.00052 -0.00055 -0.00135 -0.00001 -0.00002 + 88 4PZ 0.00044 -0.00136 -0.00151 -0.00008 0.00003 + 89 5PX 0.00148 -0.00535 -0.00594 -0.00018 0.00032 + 90 5PY -0.00044 0.00177 0.00412 0.00017 -0.00021 + 91 5PZ 0.00046 -0.00688 -0.00541 -0.00016 0.00034 + 92 8 H 1S -0.01357 -0.01003 -0.02337 -0.00164 -0.00071 + 93 2S -0.01051 -0.02337 -0.03695 -0.00126 -0.00179 + 94 3S -0.00019 -0.00164 -0.00126 -0.00005 -0.00007 + 95 4PX 0.00037 0.00047 0.00124 0.00012 0.00000 + 96 4PY 0.00052 -0.00055 -0.00135 -0.00001 0.00002 + 97 4PZ -0.00044 -0.00136 -0.00151 -0.00008 -0.00003 + 98 5PX 0.00148 0.00535 0.00594 0.00018 0.00032 + 99 5PY 0.00044 0.00177 0.00412 0.00017 0.00021 + 100 5PZ -0.00046 -0.00688 -0.00541 -0.00016 -0.00034 + 51 52 53 54 55 + 51 4PY 0.00095 + 52 4PZ 0.00032 0.00027 + 53 5PX 0.00000 0.00000 0.00028 + 54 5PY 0.00106 0.00067 0.00000 0.00322 + 55 5PZ 0.00039 0.00019 0.00000 0.00172 0.00136 + 56 4 H 1S -0.00306 0.00156 0.00516 0.00590 0.00190 + 57 2S 0.00090 0.00217 0.00376 0.00815 0.00387 + 58 3S -0.00009 0.00003 0.00006 0.00017 0.00007 + 59 4PX -0.00041 0.00004 0.00014 0.00026 0.00009 + 60 4PY -0.00044 -0.00014 0.00020 -0.00047 -0.00020 + 61 4PZ 0.00003 0.00003 -0.00017 -0.00026 -0.00020 + 62 5PX -0.00012 0.00014 0.00051 0.00087 0.00061 + 63 5PY 0.00019 0.00027 0.00013 0.00109 0.00048 + 64 5PZ 0.00002 -0.00020 -0.00011 -0.00077 -0.00036 + 65 5 H 1S -0.00306 0.00156 -0.00516 0.00590 0.00190 + 66 2S 0.00090 0.00217 -0.00376 0.00815 0.00387 + 67 3S -0.00009 0.00003 -0.00006 0.00017 0.00007 + 68 4PX 0.00041 -0.00004 0.00014 -0.00026 -0.00009 + 69 4PY -0.00044 -0.00014 -0.00020 -0.00047 -0.00020 + 70 4PZ 0.00003 0.00003 0.00017 -0.00026 -0.00020 + 71 5PX 0.00012 -0.00014 0.00051 -0.00087 -0.00061 + 72 5PY 0.00019 0.00027 -0.00013 0.00109 0.00048 + 73 5PZ 0.00002 -0.00020 0.00011 -0.00077 -0.00036 + 74 6 H 1S -0.00023 -0.00029 0.00000 -0.01383 -0.01049 + 75 2S -0.00249 -0.00187 0.00000 -0.01606 -0.01149 + 76 3S -0.00003 -0.00005 0.00000 -0.00045 -0.00026 + 77 4PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 78 4PY 0.00002 0.00003 0.00000 -0.00056 -0.00028 + 79 4PZ 0.00003 -0.00011 0.00000 -0.00045 -0.00024 + 80 5PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 81 5PY -0.00056 -0.00045 0.00000 -0.00290 -0.00179 + 82 5PZ -0.00028 -0.00024 0.00000 -0.00179 -0.00105 + 83 7 H 1S 0.00013 0.00136 0.00115 0.00552 0.00688 + 84 2S 0.00040 0.00151 -0.00060 0.00720 0.00541 + 85 3S 0.00010 0.00008 -0.00006 0.00024 0.00016 + 86 4PX 0.00000 0.00008 0.00005 0.00030 0.00052 + 87 4PY 0.00001 0.00000 -0.00005 0.00027 0.00010 + 88 4PZ 0.00007 -0.00004 0.00002 0.00025 0.00035 + 89 5PX 0.00014 0.00023 -0.00017 0.00099 0.00068 + 90 5PY 0.00000 -0.00011 0.00019 -0.00085 -0.00079 + 91 5PZ 0.00040 0.00035 -0.00034 0.00098 0.00042 + 92 8 H 1S 0.00013 0.00136 -0.00115 0.00552 0.00688 + 93 2S 0.00040 0.00151 0.00060 0.00720 0.00541 + 94 3S 0.00010 0.00008 0.00006 0.00024 0.00016 + 95 4PX 0.00000 -0.00008 0.00005 -0.00030 -0.00052 + 96 4PY 0.00001 0.00000 0.00005 0.00027 0.00010 + 97 4PZ 0.00007 -0.00004 -0.00002 0.00025 0.00035 + 98 5PX -0.00014 -0.00023 -0.00017 -0.00099 -0.00068 + 99 5PY 0.00000 -0.00011 -0.00019 -0.00085 -0.00079 + 100 5PZ 0.00040 0.00035 0.00034 0.00098 0.00042 + 56 57 58 59 60 + 56 4 H 1S 0.19644 + 57 2S 0.13416 0.11767 + 58 3S 0.00373 0.00301 0.00011 + 59 4PX 0.01037 0.00543 0.00020 0.00075 + 60 4PY 0.00599 0.00314 0.00011 0.00034 0.00036 + 61 4PZ -0.00552 -0.00393 -0.00010 -0.00028 -0.00016 + 62 5PX 0.01834 0.01644 0.00046 0.00074 0.00055 + 63 5PY 0.01059 0.00949 0.00026 0.00055 0.00011 + 64 5PZ -0.00878 -0.00968 -0.00034 -0.00034 -0.00019 + 65 5 H 1S -0.01807 -0.04566 -0.00002 0.00475 -0.00210 + 66 2S -0.04566 -0.05092 -0.00103 0.00099 -0.00351 + 67 3S -0.00002 -0.00103 0.00000 0.00011 -0.00002 + 68 4PX -0.00475 -0.00099 -0.00011 -0.00060 -0.00013 + 69 4PY -0.00210 -0.00351 -0.00002 0.00013 0.00005 + 70 4PZ 0.00156 0.00217 0.00003 -0.00010 0.00010 + 71 5PX 0.00769 0.00894 0.00018 -0.00011 0.00041 + 72 5PY 0.00152 -0.00082 -0.00003 0.00035 -0.00021 + 73 5PZ 0.00190 0.00387 0.00007 -0.00013 0.00017 + 74 6 H 1S -0.01003 -0.02337 -0.00164 -0.00047 0.00055 + 75 2S -0.02337 -0.03695 -0.00126 -0.00124 0.00135 + 76 3S -0.00164 -0.00126 -0.00005 -0.00012 0.00001 + 77 4PX 0.00071 0.00179 0.00007 0.00000 0.00002 + 78 4PY -0.00013 -0.00040 -0.00010 0.00000 0.00001 + 79 4PZ -0.00136 -0.00151 -0.00008 -0.00008 0.00000 + 80 5PX 0.00115 -0.00060 -0.00006 0.00005 0.00005 + 81 5PY -0.00552 -0.00720 -0.00024 -0.00030 0.00027 + 82 5PZ -0.00688 -0.00541 -0.00016 -0.00052 0.00010 + 83 7 H 1S -0.01003 -0.02337 -0.00164 0.00024 -0.00068 + 84 2S -0.02337 -0.03695 -0.00126 0.00055 -0.00175 + 85 3S -0.00164 -0.00126 -0.00005 -0.00005 -0.00011 + 86 4PX 0.00024 0.00055 -0.00005 0.00002 -0.00001 + 87 4PY 0.00068 0.00175 0.00011 0.00001 -0.00001 + 88 4PZ -0.00136 -0.00151 -0.00008 -0.00004 -0.00006 + 89 5PX -0.00421 -0.00653 -0.00023 0.00011 -0.00033 + 90 5PY 0.00375 0.00308 0.00007 0.00002 0.00021 + 91 5PZ -0.00688 -0.00541 -0.00016 -0.00018 -0.00050 + 92 8 H 1S 0.02295 0.06545 0.00200 0.00020 0.00011 + 93 2S 0.06545 0.08602 0.00272 0.00216 0.00125 + 94 3S 0.00200 0.00272 0.00006 0.00003 0.00002 + 95 4PX -0.00020 -0.00216 -0.00003 0.00001 0.00002 + 96 4PY -0.00011 -0.00125 -0.00002 0.00002 -0.00002 + 97 4PZ 0.00029 0.00187 0.00005 -0.00003 -0.00002 + 98 5PX -0.01198 -0.01391 -0.00039 -0.00043 -0.00023 + 99 5PY -0.00691 -0.00803 -0.00023 -0.00023 -0.00017 + 100 5PZ 0.01049 0.01149 0.00026 0.00024 0.00014 + 61 62 63 64 65 + 61 4PZ 0.00027 + 62 5PX -0.00058 0.00248 + 63 5PY -0.00034 0.00127 0.00102 + 64 5PZ 0.00019 -0.00149 -0.00086 0.00136 + 65 5 H 1S 0.00156 -0.00769 0.00152 0.00190 0.19644 + 66 2S 0.00217 -0.00894 -0.00082 0.00387 0.13416 + 67 3S 0.00003 -0.00018 -0.00003 0.00007 0.00373 + 68 4PX 0.00010 -0.00011 -0.00035 0.00013 -0.01037 + 69 4PY 0.00010 -0.00041 -0.00021 0.00017 0.00599 + 70 4PZ 0.00003 0.00031 -0.00001 -0.00020 -0.00552 + 71 5PX -0.00031 0.00138 0.00037 -0.00072 -0.01834 + 72 5PY -0.00001 -0.00037 0.00022 0.00029 0.01059 + 73 5PZ -0.00020 0.00072 0.00029 -0.00036 -0.00878 + 74 6 H 1S 0.00136 -0.00535 -0.00177 0.00688 -0.01003 + 75 2S 0.00151 -0.00594 -0.00412 0.00541 -0.02337 + 76 3S 0.00008 -0.00018 -0.00017 0.00016 -0.00164 + 77 4PX -0.00003 0.00032 0.00021 -0.00034 -0.00071 + 78 4PY 0.00007 -0.00014 0.00000 0.00040 -0.00013 + 79 4PZ -0.00004 -0.00023 -0.00011 0.00035 -0.00136 + 80 5PX -0.00002 -0.00017 -0.00019 0.00034 -0.00115 + 81 5PY 0.00025 -0.00099 -0.00085 0.00098 -0.00552 + 82 5PZ 0.00035 -0.00068 -0.00079 0.00042 -0.00688 + 83 7 H 1S 0.00136 -0.00421 -0.00375 0.00688 0.02295 + 84 2S 0.00151 -0.00653 -0.00308 0.00541 0.06545 + 85 3S 0.00008 -0.00023 -0.00007 0.00016 0.00200 + 86 4PX 0.00004 0.00011 -0.00002 0.00018 0.00020 + 87 4PY -0.00006 0.00033 0.00021 -0.00050 -0.00011 + 88 4PZ -0.00004 -0.00021 -0.00015 0.00035 0.00029 + 89 5PX 0.00021 -0.00119 -0.00040 0.00102 0.01198 + 90 5PY -0.00015 0.00040 0.00017 -0.00019 -0.00691 + 91 5PZ 0.00035 -0.00102 -0.00019 0.00042 0.01049 + 92 8 H 1S -0.00029 0.01198 0.00691 -0.01049 -0.01003 + 93 2S -0.00187 0.01391 0.00803 -0.01149 -0.02337 + 94 3S -0.00005 0.00039 0.00023 -0.00026 -0.00164 + 95 4PX -0.00003 -0.00043 -0.00023 0.00024 -0.00024 + 96 4PY -0.00002 -0.00023 -0.00017 0.00014 0.00068 + 97 4PZ -0.00011 0.00039 0.00023 -0.00024 -0.00136 + 98 5PX 0.00039 -0.00214 -0.00132 0.00155 0.00421 + 99 5PY 0.00023 -0.00132 -0.00061 0.00090 0.00375 + 100 5PZ -0.00024 0.00155 0.00090 -0.00105 -0.00688 + 66 67 68 69 70 + 66 2S 0.11767 + 67 3S 0.00301 0.00011 + 68 4PX -0.00543 -0.00020 0.00075 + 69 4PY 0.00314 0.00011 -0.00034 0.00036 + 70 4PZ -0.00393 -0.00010 0.00028 -0.00016 0.00027 + 71 5PX -0.01644 -0.00046 0.00074 -0.00055 0.00058 + 72 5PY 0.00949 0.00026 -0.00055 0.00011 -0.00034 + 73 5PZ -0.00968 -0.00034 0.00034 -0.00019 0.00019 + 74 6 H 1S -0.02337 -0.00164 0.00047 0.00055 0.00136 + 75 2S -0.03695 -0.00126 0.00124 0.00135 0.00151 + 76 3S -0.00126 -0.00005 0.00012 0.00001 0.00008 + 77 4PX -0.00179 -0.00007 0.00000 -0.00002 0.00003 + 78 4PY -0.00040 -0.00010 0.00000 0.00001 0.00007 + 79 4PZ -0.00151 -0.00008 0.00008 0.00000 -0.00004 + 80 5PX 0.00060 0.00006 0.00005 -0.00005 0.00002 + 81 5PY -0.00720 -0.00024 0.00030 0.00027 0.00025 + 82 5PZ -0.00541 -0.00016 0.00052 0.00010 0.00035 + 83 7 H 1S 0.06545 0.00200 -0.00020 0.00011 -0.00029 + 84 2S 0.08602 0.00272 -0.00216 0.00125 -0.00187 + 85 3S 0.00272 0.00006 -0.00003 0.00002 -0.00005 + 86 4PX 0.00216 0.00003 0.00001 -0.00002 0.00003 + 87 4PY -0.00125 -0.00002 -0.00002 -0.00002 -0.00002 + 88 4PZ 0.00187 0.00005 0.00003 -0.00002 -0.00011 + 89 5PX 0.01391 0.00039 -0.00043 0.00023 -0.00039 + 90 5PY -0.00803 -0.00023 0.00023 -0.00017 0.00023 + 91 5PZ 0.01149 0.00026 -0.00024 0.00014 -0.00024 + 92 8 H 1S -0.02337 -0.00164 -0.00024 -0.00068 0.00136 + 93 2S -0.03695 -0.00126 -0.00055 -0.00175 0.00151 + 94 3S -0.00126 -0.00005 0.00005 -0.00011 0.00008 + 95 4PX -0.00055 0.00005 0.00002 0.00001 -0.00004 + 96 4PY 0.00175 0.00011 -0.00001 -0.00001 -0.00006 + 97 4PZ -0.00151 -0.00008 0.00004 -0.00006 -0.00004 + 98 5PX 0.00653 0.00023 0.00011 0.00033 -0.00021 + 99 5PY 0.00308 0.00007 -0.00002 0.00021 -0.00015 + 100 5PZ -0.00541 -0.00016 0.00018 -0.00050 0.00035 + 71 72 73 74 75 + 71 5PX 0.00248 + 72 5PY -0.00127 0.00102 + 73 5PZ 0.00149 -0.00086 0.00136 + 74 6 H 1S 0.00535 -0.00177 0.00688 0.19644 + 75 2S 0.00594 -0.00412 0.00541 0.13416 0.11767 + 76 3S 0.00018 -0.00017 0.00016 0.00373 0.00301 + 77 4PX 0.00032 -0.00021 0.00034 0.00000 0.00000 + 78 4PY 0.00014 0.00000 0.00040 0.01198 0.00628 + 79 4PZ 0.00023 -0.00011 0.00035 0.00552 0.00393 + 80 5PX -0.00017 0.00019 -0.00034 0.00000 0.00000 + 81 5PY 0.00099 -0.00085 0.00098 0.02117 0.01898 + 82 5PZ 0.00068 -0.00079 0.00042 0.00878 0.00968 + 83 7 H 1S -0.01198 0.00691 -0.01049 -0.01807 -0.04566 + 84 2S -0.01391 0.00803 -0.01149 -0.04566 -0.05092 + 85 3S -0.00039 0.00023 -0.00026 -0.00002 -0.00103 + 86 4PX -0.00043 0.00023 -0.00024 0.00056 -0.00255 + 87 4PY 0.00023 -0.00017 0.00014 -0.00516 -0.00261 + 88 4PZ -0.00039 0.00023 -0.00024 -0.00156 -0.00217 + 89 5PX -0.00214 0.00132 -0.00155 -0.00253 -0.00518 + 90 5PY 0.00132 -0.00061 0.00090 0.00742 0.00733 + 91 5PZ -0.00155 0.00090 -0.00105 -0.00190 -0.00387 + 92 8 H 1S 0.00421 -0.00375 0.00688 -0.01807 -0.04566 + 93 2S 0.00653 -0.00308 0.00541 -0.04566 -0.05092 + 94 3S 0.00023 -0.00007 0.00016 -0.00002 -0.00103 + 95 4PX 0.00011 0.00002 -0.00018 -0.00056 0.00255 + 96 4PY -0.00033 0.00021 -0.00050 -0.00516 -0.00261 + 97 4PZ 0.00021 -0.00015 0.00035 -0.00156 -0.00217 + 98 5PX -0.00119 0.00040 -0.00102 0.00253 0.00518 + 99 5PY -0.00040 0.00017 -0.00019 0.00742 0.00733 + 100 5PZ 0.00102 -0.00019 0.00042 -0.00190 -0.00387 + 76 77 78 79 80 + 76 3S 0.00011 + 77 4PX 0.00000 0.00016 + 78 4PY 0.00023 0.00000 0.00095 + 79 4PZ 0.00010 0.00000 0.00032 0.00027 + 80 5PX 0.00000 -0.00020 0.00000 0.00000 0.00028 + 81 5PY 0.00053 0.00000 0.00106 0.00067 0.00000 + 82 5PZ 0.00034 0.00000 0.00039 0.00019 0.00000 + 83 7 H 1S -0.00002 -0.00419 0.00306 -0.00156 0.00516 + 84 2S -0.00103 -0.00353 -0.00090 -0.00217 0.00376 + 85 3S 0.00000 -0.00007 0.00009 -0.00003 0.00006 + 86 4PX 0.00004 -0.00011 0.00041 -0.00004 0.00014 + 87 4PY -0.00011 0.00016 -0.00044 -0.00014 -0.00020 + 88 4PZ -0.00003 -0.00014 0.00003 0.00003 0.00017 + 89 5PX -0.00012 -0.00051 0.00012 -0.00014 0.00051 + 90 5PY 0.00014 0.00018 0.00019 0.00027 -0.00013 + 91 5PZ -0.00007 -0.00021 0.00002 -0.00020 0.00011 + 92 8 H 1S -0.00002 0.00419 0.00306 -0.00156 -0.00516 + 93 2S -0.00103 0.00353 -0.00090 -0.00217 -0.00376 + 94 3S 0.00000 0.00007 0.00009 -0.00003 -0.00006 + 95 4PX -0.00004 -0.00011 -0.00041 0.00004 0.00014 + 96 4PY -0.00011 -0.00016 -0.00044 -0.00014 0.00020 + 97 4PZ -0.00003 0.00014 0.00003 0.00003 -0.00017 + 98 5PX 0.00012 -0.00051 -0.00012 0.00014 0.00051 + 99 5PY 0.00014 -0.00018 0.00019 0.00027 0.00013 + 100 5PZ -0.00007 0.00021 0.00002 -0.00020 -0.00011 + 81 82 83 84 85 + 81 5PY 0.00322 + 82 5PZ 0.00172 0.00136 + 83 7 H 1S -0.00590 -0.00190 0.19644 + 84 2S -0.00815 -0.00387 0.13416 0.11767 + 85 3S -0.00017 -0.00007 0.00373 0.00301 0.00011 + 86 4PX -0.00026 -0.00009 0.01037 0.00543 0.00020 + 87 4PY -0.00047 -0.00020 -0.00599 -0.00314 -0.00011 + 88 4PZ -0.00026 -0.00020 0.00552 0.00393 0.00010 + 89 5PX -0.00087 -0.00061 0.01834 0.01644 0.00046 + 90 5PY 0.00109 0.00048 -0.01059 -0.00949 -0.00026 + 91 5PZ -0.00077 -0.00036 0.00878 0.00968 0.00034 + 92 8 H 1S -0.00590 -0.00190 -0.01807 -0.04566 -0.00002 + 93 2S -0.00815 -0.00387 -0.04566 -0.05092 -0.00103 + 94 3S -0.00017 -0.00007 -0.00002 -0.00103 0.00000 + 95 4PX 0.00026 0.00009 -0.00475 -0.00099 -0.00011 + 96 4PY -0.00047 -0.00020 0.00210 0.00351 0.00002 + 97 4PZ -0.00026 -0.00020 -0.00156 -0.00217 -0.00003 + 98 5PX 0.00087 0.00061 0.00769 0.00894 0.00018 + 99 5PY 0.00109 0.00048 -0.00152 0.00082 0.00003 + 100 5PZ -0.00077 -0.00036 -0.00190 -0.00387 -0.00007 + 86 87 88 89 90 + 86 4PX 0.00075 + 87 4PY -0.00034 0.00036 + 88 4PZ 0.00028 -0.00016 0.00027 + 89 5PX 0.00074 -0.00055 0.00058 0.00248 + 90 5PY -0.00055 0.00011 -0.00034 -0.00127 0.00102 + 91 5PZ 0.00034 -0.00019 0.00019 0.00149 -0.00086 + 92 8 H 1S 0.00475 0.00210 -0.00156 -0.00769 -0.00152 + 93 2S 0.00099 0.00351 -0.00217 -0.00894 0.00082 + 94 3S 0.00011 0.00002 -0.00003 -0.00018 0.00003 + 95 4PX -0.00060 0.00013 -0.00010 -0.00011 0.00035 + 96 4PY -0.00013 0.00005 0.00010 0.00041 -0.00021 + 97 4PZ 0.00010 0.00010 0.00003 -0.00031 -0.00001 + 98 5PX -0.00011 -0.00041 0.00031 0.00138 -0.00037 + 99 5PY -0.00035 -0.00021 -0.00001 0.00037 0.00022 + 100 5PZ 0.00013 0.00017 -0.00020 -0.00072 0.00029 + 91 92 93 94 95 + 91 5PZ 0.00136 + 92 8 H 1S -0.00190 0.19644 + 93 2S -0.00387 0.13416 0.11767 + 94 3S -0.00007 0.00373 0.00301 0.00011 + 95 4PX -0.00013 -0.01037 -0.00543 -0.00020 0.00075 + 96 4PY 0.00017 -0.00599 -0.00314 -0.00011 0.00034 + 97 4PZ -0.00020 0.00552 0.00393 0.00010 -0.00028 + 98 5PX 0.00072 -0.01834 -0.01644 -0.00046 0.00074 + 99 5PY 0.00029 -0.01059 -0.00949 -0.00026 0.00055 + 100 5PZ -0.00036 0.00878 0.00968 0.00034 -0.00034 + 96 97 98 99 100 + 96 4PY 0.00036 + 97 4PZ -0.00016 0.00027 + 98 5PX 0.00055 -0.00058 0.00248 + 99 5PY 0.00011 -0.00034 0.00127 0.00102 + 100 5PZ -0.00019 0.00019 -0.00149 -0.00086 0.00136 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02978 + 2 2S -0.04901 0.14324 + 3 3S -0.05696 0.04368 0.02267 + 4 4S -0.02506 0.03150 0.00616 0.01503 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18289 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00078 -0.00125 -0.03654 0.01330 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04863 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00723 0.00212 -0.02074 0.01264 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00222 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00712 -0.01191 -0.00396 -0.00391 0.00000 + 14 8D 0 -0.00103 0.00137 0.00342 -0.00175 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00807 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01064 + 19 9D 0 -0.00204 0.00004 0.00101 -0.00153 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00419 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.01797 + 24 2 C 1S 0.00550 -0.00940 -0.00340 0.01637 0.00000 + 25 2S -0.00940 0.01305 0.02256 -0.03043 0.00000 + 26 3S -0.00340 0.02256 0.01705 -0.00494 0.00000 + 27 4S 0.01637 -0.03043 -0.00494 -0.01493 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00095 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.02967 0.06320 0.04706 0.01639 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.02205 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.01568 0.05497 0.02959 0.01432 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00071 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00341 -0.00398 0.00112 -0.00377 0.00000 + 37 8D 0 -0.00454 0.00922 0.00474 0.00201 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00809 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00131 + 42 9D 0 -0.00063 0.00672 0.00193 0.00158 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00574 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00255 + 47 3 H 1S -0.03423 0.07057 0.01040 0.01958 0.00000 + 48 2S 0.00021 0.01161 -0.00160 0.00280 0.00000 + 49 3S -0.00031 0.00145 0.00007 0.00061 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00544 + 51 4PY 0.00461 -0.00883 -0.00173 -0.00227 0.00000 + 52 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00692 + 54 5PY 0.00041 -0.00435 -0.00075 -0.00080 0.00000 + 55 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00000 + 56 4 H 1S -0.03423 0.07057 0.01040 0.01958 -0.13961 + 57 2S 0.00021 0.01161 -0.00160 0.00280 -0.11381 + 58 3S -0.00031 0.00145 0.00007 0.00061 -0.00228 + 59 4PX -0.00399 0.00764 0.00150 0.00197 -0.00371 + 60 4PY -0.00230 0.00441 0.00087 0.00114 -0.00528 + 61 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00458 + 62 5PX -0.00035 0.00376 0.00065 0.00070 -0.01630 + 63 5PY -0.00020 0.00217 0.00037 0.00040 -0.00541 + 64 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00613 + 65 5 H 1S -0.03423 0.07057 0.01040 0.01958 0.13961 + 66 2S 0.00021 0.01161 -0.00160 0.00280 0.11381 + 67 3S -0.00031 0.00145 0.00007 0.00061 0.00228 + 68 4PX 0.00399 -0.00764 -0.00150 -0.00197 -0.00371 + 69 4PY -0.00230 0.00441 0.00087 0.00114 0.00528 + 70 4PZ 0.00163 -0.00328 -0.00151 -0.00064 -0.00458 + 71 5PX 0.00035 -0.00376 -0.00065 -0.00070 -0.01630 + 72 5PY -0.00020 0.00217 0.00037 0.00040 0.00541 + 73 5PZ -0.00127 0.00004 0.00126 -0.00098 -0.00613 + 74 6 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.00000 + 75 2S 0.00336 -0.00109 -0.00363 -0.00323 0.00000 + 76 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050 + 78 4PY 0.00012 -0.00067 0.00010 -0.00228 0.00000 + 79 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00206 + 81 5PY 0.00008 0.00087 0.00021 -0.00084 0.00000 + 82 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.00000 + 83 7 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.01044 + 84 2S 0.00336 -0.00109 -0.00363 -0.00323 0.04905 + 85 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00220 + 86 4PX 0.00010 -0.00058 0.00009 -0.00198 -0.00033 + 87 4PY -0.00006 0.00034 -0.00005 0.00114 -0.00010 + 88 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00071 + 89 5PX 0.00007 0.00076 0.00018 -0.00072 0.00929 + 90 5PY -0.00004 -0.00044 -0.00011 0.00042 -0.00655 + 91 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.01089 + 92 8 H 1S 0.00405 -0.01195 -0.00360 -0.01996 -0.01044 + 93 2S 0.00336 -0.00109 -0.00363 -0.00323 -0.04905 + 94 3S 0.00109 -0.00116 -0.00038 -0.00064 -0.00220 + 95 4PX -0.00010 0.00058 -0.00009 0.00198 -0.00033 + 96 4PY -0.00006 0.00034 -0.00005 0.00114 0.00010 + 97 4PZ -0.00048 0.00075 0.00108 -0.00057 -0.00071 + 98 5PX -0.00007 -0.00076 -0.00018 0.00072 0.00929 + 99 5PY -0.00004 -0.00044 -0.00011 0.00042 0.00655 + 100 5PZ 0.00237 -0.00439 -0.00196 -0.00108 -0.01089 + 6 7 8 9 10 + 6 5PY 0.18289 + 7 5PZ 0.00000 0.17927 + 8 6PX 0.00000 0.00000 0.01553 + 9 6PY 0.04863 0.00000 0.00000 0.01553 + 10 6PZ 0.00000 0.09949 0.00000 0.00000 0.05875 + 11 7PX 0.00000 0.00000 0.00067 0.00000 0.00000 + 12 7PY 0.00222 0.00000 0.00000 0.00067 0.00000 + 13 7PZ 0.00000 0.00240 0.00000 0.00000 0.00015 + 14 8D 0 0.00000 -0.01380 0.00000 0.00000 -0.00834 + 15 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000 + 16 8D-1 0.00807 0.00000 0.00000 0.00118 0.00000 + 17 8D+2 -0.01064 0.00000 0.00000 -0.00266 0.00000 + 18 8D-2 0.00000 0.00000 -0.00266 0.00000 0.00000 + 19 9D 0 0.00000 -0.00316 0.00000 0.00000 -0.00272 + 20 9D+1 0.00000 0.00000 -0.00180 0.00000 0.00000 + 21 9D-1 -0.00419 0.00000 0.00000 -0.00180 0.00000 + 22 9D+2 0.01797 0.00000 0.00000 0.00507 0.00000 + 23 9D-2 0.00000 0.00000 0.00507 0.00000 0.00000 + 24 2 C 1S 0.00000 0.02967 0.00000 0.00000 0.01568 + 25 2S 0.00000 -0.06320 0.00000 0.00000 -0.05497 + 26 3S 0.00000 -0.04706 0.00000 0.00000 -0.02959 + 27 4S 0.00000 -0.01639 0.00000 0.00000 -0.01432 + 28 5PX 0.00000 0.00000 0.02205 0.00000 0.00000 + 29 5PY 0.00095 0.00000 0.00000 0.02205 0.00000 + 30 5PZ 0.00000 -0.14969 0.00000 0.00000 -0.07241 + 31 6PX 0.00000 0.00000 0.01165 0.00000 0.00000 + 32 6PY 0.02205 0.00000 0.00000 0.01165 0.00000 + 33 6PZ 0.00000 -0.07241 0.00000 0.00000 -0.03364 + 34 7PX 0.00000 0.00000 0.00045 0.00000 0.00000 + 35 7PY 0.00071 0.00000 0.00000 0.00045 0.00000 + 36 7PZ 0.00000 -0.01002 0.00000 0.00000 -0.00707 + 37 8D 0 0.00000 -0.01005 0.00000 0.00000 -0.00491 + 38 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000 + 39 8D-1 0.00809 0.00000 0.00000 0.00118 0.00000 + 40 8D+2 -0.00131 0.00000 0.00000 0.00092 0.00000 + 41 8D-2 0.00000 0.00000 0.00092 0.00000 0.00000 + 42 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00024 + 43 9D+1 0.00000 0.00000 0.00202 0.00000 0.00000 + 44 9D-1 0.00574 0.00000 0.00000 0.00202 0.00000 + 45 9D+2 -0.00255 0.00000 0.00000 -0.00282 0.00000 + 46 9D-2 0.00000 0.00000 -0.00282 0.00000 0.00000 + 47 3 H 1S 0.16121 0.05703 0.00000 0.04133 0.03266 + 48 2S 0.13141 0.02630 0.00000 0.02811 0.01364 + 49 3S 0.00263 0.00164 0.00000 0.00039 0.00105 + 50 4PX 0.00000 0.00000 0.00138 0.00000 0.00000 + 51 4PY -0.00676 -0.00510 0.00000 -0.00183 -0.00293 + 52 4PZ -0.00529 0.00257 0.00000 -0.00130 0.00129 + 53 5PX 0.00000 0.00000 -0.00208 0.00000 0.00000 + 54 5PY -0.01942 -0.00297 0.00000 -0.00359 -0.00148 + 55 5PZ -0.00707 -0.00539 0.00000 -0.00038 -0.00341 + 56 4 H 1S -0.08060 0.05703 -0.03579 -0.02067 0.03266 + 57 2S -0.06571 0.02630 -0.02435 -0.01406 0.01364 + 58 3S -0.00131 0.00164 -0.00034 -0.00020 0.00105 + 59 4PX -0.00528 0.00441 -0.00102 -0.00139 0.00254 + 60 4PY 0.00239 0.00255 -0.00139 0.00058 0.00147 + 61 4PZ 0.00264 0.00257 0.00113 0.00065 0.00129 + 62 5PX -0.00541 0.00258 -0.00322 -0.00066 0.00128 + 63 5PY -0.01005 0.00149 -0.00066 -0.00246 0.00074 + 64 5PZ 0.00354 -0.00539 0.00033 0.00019 -0.00341 + 65 5 H 1S -0.08060 0.05703 0.03579 -0.02067 0.03266 + 66 2S -0.06571 0.02630 0.02435 -0.01406 0.01364 + 67 3S -0.00131 0.00164 0.00034 -0.00020 0.00105 + 68 4PX 0.00528 -0.00441 -0.00102 0.00139 -0.00254 + 69 4PY 0.00239 0.00255 0.00139 0.00058 0.00147 + 70 4PZ 0.00264 0.00257 -0.00113 0.00065 0.00129 + 71 5PX 0.00541 -0.00258 -0.00322 0.00066 -0.00128 + 72 5PY -0.01005 0.00149 0.00066 -0.00246 0.00074 + 73 5PZ 0.00354 -0.00539 -0.00033 0.00019 -0.00341 + 74 6 H 1S 0.01205 0.01763 0.00000 -0.01602 -0.00341 + 75 2S 0.05664 0.02026 0.00000 -0.00064 0.00807 + 76 3S 0.00254 0.00039 0.00000 0.00036 -0.00008 + 77 4PX 0.00000 0.00000 0.00052 0.00000 0.00000 + 78 4PY -0.00027 0.00056 0.00000 -0.00088 -0.00121 + 79 4PZ 0.00082 -0.00377 0.00000 -0.00041 -0.00240 + 80 5PX 0.00000 0.00000 -0.00137 0.00000 0.00000 + 81 5PY 0.01308 0.00133 0.00000 0.00115 -0.00004 + 82 5PZ 0.01257 0.00332 0.00000 0.00249 0.00150 + 83 7 H 1S -0.00602 0.01763 -0.01387 0.00801 -0.00341 + 84 2S -0.02832 0.02026 -0.00055 0.00032 0.00807 + 85 3S -0.00127 0.00039 0.00031 -0.00018 -0.00008 + 86 4PX -0.00010 0.00048 -0.00053 0.00060 -0.00105 + 87 4PY -0.00044 -0.00028 0.00060 0.00017 0.00061 + 88 4PZ -0.00041 -0.00377 -0.00036 0.00021 -0.00240 + 89 5PX -0.00655 0.00115 0.00052 -0.00109 -0.00004 + 90 5PY 0.00173 -0.00066 -0.00109 -0.00074 0.00002 + 91 5PZ -0.00629 0.00332 0.00216 -0.00125 0.00150 + 92 8 H 1S -0.00602 0.01763 0.01387 0.00801 -0.00341 + 93 2S -0.02832 0.02026 0.00055 0.00032 0.00807 + 94 3S -0.00127 0.00039 -0.00031 -0.00018 -0.00008 + 95 4PX 0.00010 -0.00048 -0.00053 -0.00060 0.00105 + 96 4PY -0.00044 -0.00028 -0.00060 0.00017 0.00061 + 97 4PZ -0.00041 -0.00377 0.00036 0.00021 -0.00240 + 98 5PX 0.00655 -0.00115 0.00052 0.00109 0.00004 + 99 5PY 0.00173 -0.00066 0.00109 -0.00074 0.00002 + 100 5PZ -0.00629 0.00332 -0.00216 -0.00125 0.00150 + 11 12 13 14 15 + 11 7PX 0.00003 + 12 7PY 0.00000 0.00003 + 13 7PZ 0.00000 0.00000 0.00133 + 14 8D 0 0.00000 0.00000 -0.00008 0.00122 + 15 8D+1 0.00007 0.00000 0.00000 0.00000 0.00072 + 16 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00012 0.00000 0.00000 0.00000 + 18 8D-2 -0.00012 0.00000 0.00000 0.00000 -0.00053 + 19 9D 0 0.00000 0.00000 0.00022 0.00044 0.00000 + 20 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00007 + 21 9D-1 0.00000 -0.00007 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00023 0.00000 0.00000 0.00000 + 23 9D-2 0.00023 0.00000 0.00000 0.00000 0.00068 + 24 2 C 1S 0.00000 0.00000 -0.00341 -0.00454 0.00000 + 25 2S 0.00000 0.00000 0.00398 0.00922 0.00000 + 26 3S 0.00000 0.00000 -0.00112 0.00474 0.00000 + 27 4S 0.00000 0.00000 0.00377 0.00201 0.00000 + 28 5PX 0.00071 0.00000 0.00000 0.00000 -0.00809 + 29 5PY 0.00000 0.00071 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.01002 0.01005 0.00000 + 31 6PX 0.00045 0.00000 0.00000 0.00000 -0.00118 + 32 6PY 0.00000 0.00045 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00707 0.00491 0.00000 + 34 7PX 0.00002 0.00000 0.00000 0.00000 -0.00007 + 35 7PY 0.00000 0.00002 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00065 0.00105 0.00000 + 37 8D 0 0.00000 0.00000 -0.00105 0.00075 0.00000 + 38 8D+1 0.00007 0.00000 0.00000 0.00000 0.00072 + 39 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 41 8D-2 0.00002 0.00000 0.00000 0.00000 -0.00053 + 42 9D 0 0.00000 0.00000 -0.00058 0.00004 0.00000 + 43 9D+1 0.00009 0.00000 0.00000 0.00000 0.00007 + 44 9D-1 0.00000 0.00009 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00010 0.00000 0.00000 0.00000 + 46 9D-2 -0.00010 0.00000 0.00000 0.00000 0.00069 + 47 3 H 1S 0.00000 0.00191 -0.00507 -0.00369 0.00000 + 48 2S 0.00000 0.00138 -0.00027 -0.00167 0.00000 + 49 3S 0.00000 0.00002 -0.00014 -0.00014 0.00000 + 50 4PX 0.00006 0.00000 0.00000 0.00000 0.00026 + 51 4PY 0.00000 -0.00008 0.00066 0.00030 0.00000 + 52 4PZ 0.00000 -0.00006 0.00033 -0.00021 0.00000 + 53 5PX -0.00009 0.00000 0.00000 0.00000 -0.00022 + 54 5PY 0.00000 -0.00019 0.00024 0.00014 0.00000 + 55 5PZ 0.00000 -0.00004 0.00005 0.00050 0.00000 + 56 4 H 1S -0.00165 -0.00095 -0.00507 -0.00369 -0.00666 + 57 2S -0.00119 -0.00069 -0.00027 -0.00167 -0.00723 + 58 3S -0.00002 -0.00001 -0.00014 -0.00014 -0.00020 + 59 4PX -0.00005 -0.00006 -0.00057 -0.00026 -0.00015 + 60 4PY -0.00006 0.00003 -0.00033 -0.00015 -0.00024 + 61 4PZ 0.00005 0.00003 0.00033 -0.00021 0.00023 + 62 5PX -0.00016 -0.00004 -0.00021 -0.00012 -0.00114 + 63 5PY -0.00004 -0.00012 -0.00012 -0.00007 -0.00053 + 64 5PZ 0.00003 0.00002 0.00005 0.00050 0.00076 + 65 5 H 1S 0.00165 -0.00095 -0.00507 -0.00369 0.00666 + 66 2S 0.00119 -0.00069 -0.00027 -0.00167 0.00723 + 67 3S 0.00002 -0.00001 -0.00014 -0.00014 0.00020 + 68 4PX -0.00005 0.00006 0.00057 0.00026 -0.00015 + 69 4PY 0.00006 0.00003 -0.00033 -0.00015 0.00024 + 70 4PZ -0.00005 0.00003 0.00033 -0.00021 -0.00023 + 71 5PX -0.00016 0.00004 0.00021 0.00012 -0.00114 + 72 5PY 0.00004 -0.00012 -0.00012 -0.00007 0.00053 + 73 5PZ -0.00003 0.00002 0.00005 0.00050 -0.00076 + 74 6 H 1S 0.00000 -0.00047 0.00508 0.00130 0.00000 + 75 2S 0.00000 0.00018 0.00128 -0.00090 0.00000 + 76 3S 0.00000 0.00002 0.00019 0.00002 0.00000 + 77 4PX 0.00001 0.00000 0.00000 0.00000 -0.00026 + 78 4PY 0.00000 -0.00003 0.00051 0.00027 0.00000 + 79 4PZ 0.00000 -0.00001 -0.00002 0.00036 0.00000 + 80 5PX -0.00005 0.00000 0.00000 0.00000 0.00022 + 81 5PY 0.00000 0.00008 0.00018 0.00007 0.00000 + 82 5PZ 0.00000 0.00013 0.00048 -0.00024 0.00000 + 83 7 H 1S -0.00041 0.00023 0.00508 0.00130 0.00667 + 84 2S 0.00016 -0.00009 0.00128 -0.00090 0.00724 + 85 3S 0.00002 -0.00001 0.00019 0.00002 0.00020 + 86 4PX -0.00002 0.00002 0.00044 0.00024 0.00015 + 87 4PY 0.00002 0.00000 -0.00026 -0.00014 -0.00024 + 88 4PZ -0.00001 0.00001 -0.00002 0.00036 0.00024 + 89 5PX 0.00005 -0.00006 0.00015 0.00006 0.00114 + 90 5PY -0.00006 -0.00002 -0.00009 -0.00004 -0.00053 + 91 5PZ 0.00011 -0.00006 0.00048 -0.00024 0.00076 + 92 8 H 1S 0.00041 0.00023 0.00508 0.00130 -0.00667 + 93 2S -0.00016 -0.00009 0.00128 -0.00090 -0.00724 + 94 3S -0.00002 -0.00001 0.00019 0.00002 -0.00020 + 95 4PX -0.00002 -0.00002 -0.00044 -0.00024 0.00015 + 96 4PY -0.00002 0.00000 -0.00026 -0.00014 0.00024 + 97 4PZ 0.00001 0.00001 -0.00002 0.00036 -0.00024 + 98 5PX 0.00005 0.00006 -0.00015 -0.00006 0.00114 + 99 5PY 0.00006 -0.00002 -0.00009 -0.00004 0.00053 + 100 5PZ -0.00011 -0.00006 0.00048 -0.00024 -0.00076 + 16 17 18 19 20 + 16 8D-1 0.00072 + 17 8D+2 -0.00053 0.00063 + 18 8D-2 0.00000 0.00000 0.00063 + 19 9D 0 0.00000 0.00000 0.00000 0.00032 + 20 9D+1 0.00000 0.00000 0.00020 0.00000 0.00027 + 21 9D-1 0.00007 0.00020 0.00000 0.00000 0.00000 + 22 9D+2 0.00068 -0.00103 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00103 0.00000 -0.00049 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.00063 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00672 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00193 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00158 0.00000 + 28 5PX 0.00000 0.00000 0.00131 0.00000 -0.00574 + 29 5PY -0.00809 0.00131 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 31 6PX 0.00000 0.00000 -0.00092 0.00000 -0.00202 + 32 6PY -0.00118 -0.00092 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 + 34 7PX 0.00000 0.00000 -0.00002 0.00000 -0.00009 + 35 7PY -0.00007 -0.00002 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00058 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 38 8D+1 0.00000 0.00000 -0.00053 0.00000 0.00007 + 39 8D-1 0.00072 -0.00053 0.00000 0.00000 0.00000 + 40 8D+2 -0.00053 0.00016 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00016 0.00000 -0.00030 + 42 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 + 43 9D+1 0.00000 0.00000 -0.00030 0.00000 -0.00026 + 44 9D-1 0.00007 -0.00030 0.00000 0.00000 0.00000 + 45 9D+2 0.00069 0.00001 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00001 0.00000 0.00062 + 47 3 H 1S 0.00769 -0.00947 0.00000 -0.00089 0.00000 + 48 2S 0.00835 -0.00807 0.00000 -0.00013 0.00000 + 49 3S 0.00023 -0.00017 0.00000 -0.00006 0.00000 + 50 4PX 0.00000 0.00000 -0.00032 0.00000 -0.00011 + 51 4PY -0.00029 0.00039 0.00000 0.00007 0.00000 + 52 4PZ -0.00027 0.00031 0.00000 -0.00003 0.00000 + 53 5PX 0.00000 0.00000 0.00039 0.00000 0.00022 + 54 5PY -0.00144 0.00123 0.00000 -0.00002 0.00000 + 55 5PZ -0.00087 0.00051 0.00000 0.00021 0.00000 + 56 4 H 1S -0.00384 0.00474 0.00820 -0.00089 0.00285 + 57 2S -0.00418 0.00404 0.00699 -0.00013 0.00106 + 58 3S -0.00011 0.00009 0.00015 -0.00006 -0.00002 + 59 4PX -0.00024 0.00031 0.00021 -0.00006 0.00009 + 60 4PY 0.00013 -0.00014 0.00031 -0.00003 0.00012 + 61 4PZ 0.00014 -0.00016 -0.00027 -0.00003 -0.00008 + 62 5PX -0.00053 0.00036 0.00102 0.00002 0.00008 + 63 5PY -0.00052 0.00060 0.00036 0.00001 -0.00008 + 64 5PZ 0.00044 -0.00025 -0.00044 0.00021 0.00020 + 65 5 H 1S -0.00384 0.00474 -0.00820 -0.00089 -0.00285 + 66 2S -0.00418 0.00404 -0.00699 -0.00013 -0.00106 + 67 3S -0.00011 0.00009 -0.00015 -0.00006 0.00002 + 68 4PX 0.00024 -0.00031 0.00021 0.00006 0.00009 + 69 4PY 0.00013 -0.00014 -0.00031 -0.00003 -0.00012 + 70 4PZ 0.00014 -0.00016 0.00027 -0.00003 0.00008 + 71 5PX 0.00053 -0.00036 0.00102 -0.00002 0.00008 + 72 5PY -0.00052 0.00060 -0.00036 0.00001 0.00008 + 73 5PZ 0.00044 -0.00025 0.00044 0.00021 -0.00020 + 74 6 H 1S 0.00770 -0.00191 0.00000 0.00330 0.00000 + 75 2S 0.00836 -0.00428 0.00000 0.00052 0.00000 + 76 3S 0.00023 -0.00017 0.00000 0.00007 0.00000 + 77 4PX 0.00000 0.00000 0.00007 0.00000 -0.00016 + 78 4PY 0.00029 -0.00004 0.00000 0.00041 0.00000 + 79 4PZ 0.00027 -0.00009 0.00000 0.00015 0.00000 + 80 5PX 0.00000 0.00000 0.00007 0.00000 0.00026 + 81 5PY 0.00144 -0.00091 0.00000 0.00020 0.00000 + 82 5PZ 0.00087 -0.00078 0.00000 0.00001 0.00000 + 83 7 H 1S -0.00385 0.00095 -0.00165 0.00330 0.00413 + 84 2S -0.00418 0.00214 -0.00371 0.00052 0.00244 + 85 3S -0.00011 0.00008 -0.00015 0.00007 0.00002 + 86 4PX -0.00024 0.00005 -0.00001 0.00036 0.00012 + 87 4PY -0.00013 0.00004 0.00005 -0.00021 -0.00016 + 88 4PZ -0.00014 0.00004 -0.00008 0.00015 0.00013 + 89 5PX -0.00053 0.00042 -0.00066 0.00017 0.00030 + 90 5PY 0.00052 -0.00018 0.00042 -0.00010 -0.00002 + 91 5PZ -0.00044 0.00039 -0.00068 0.00001 -0.00006 + 92 8 H 1S -0.00385 0.00095 0.00165 0.00330 -0.00413 + 93 2S -0.00418 0.00214 0.00371 0.00052 -0.00244 + 94 3S -0.00011 0.00008 0.00015 0.00007 -0.00002 + 95 4PX 0.00024 -0.00005 -0.00001 -0.00036 0.00012 + 96 4PY -0.00013 0.00004 -0.00005 -0.00021 0.00016 + 97 4PZ -0.00014 0.00004 0.00008 0.00015 -0.00013 + 98 5PX 0.00053 -0.00042 -0.00066 -0.00017 0.00030 + 99 5PY 0.00052 -0.00018 -0.00042 -0.00010 0.00002 + 100 5PZ -0.00044 0.00039 0.00068 0.00001 0.00006 + 21 22 23 24 25 + 21 9D-1 0.00027 + 22 9D+2 -0.00049 0.00180 + 23 9D-2 0.00000 0.00000 0.00180 + 24 2 C 1S 0.00000 0.00000 0.00000 1.02978 + 25 2S 0.00000 0.00000 0.00000 -0.04901 0.14324 + 26 3S 0.00000 0.00000 0.00000 -0.05696 0.04368 + 27 4S 0.00000 0.00000 0.00000 -0.02506 0.03150 + 28 5PX 0.00000 0.00000 0.00255 0.00000 0.00000 + 29 5PY -0.00574 0.00255 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00078 0.00125 + 31 6PX 0.00000 0.00000 0.00282 0.00000 0.00000 + 32 6PY -0.00202 0.00282 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00723 -0.00212 + 34 7PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 35 7PY -0.00009 0.00010 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00712 0.01191 + 37 8D 0 0.00000 0.00000 0.00000 -0.00103 0.00137 + 38 8D+1 0.00000 0.00000 0.00069 0.00000 0.00000 + 39 8D-1 0.00007 0.00069 0.00000 0.00000 0.00000 + 40 8D+2 -0.00030 0.00001 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00204 0.00004 + 43 9D+1 0.00000 0.00000 0.00062 0.00000 0.00000 + 44 9D-1 -0.00026 0.00062 0.00000 0.00000 0.00000 + 45 9D+2 0.00062 -0.00049 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 47 3 H 1S -0.00329 0.01566 0.00000 0.00405 -0.01195 + 48 2S -0.00122 0.01214 0.00000 0.00336 -0.00109 + 49 3S 0.00002 0.00022 0.00000 0.00109 -0.00116 + 50 4PX 0.00000 0.00000 0.00053 0.00000 0.00000 + 51 4PY 0.00016 -0.00067 0.00000 -0.00012 0.00067 + 52 4PZ 0.00009 -0.00051 0.00000 0.00048 -0.00075 + 53 5PX 0.00000 0.00000 -0.00071 0.00000 0.00000 + 54 5PY 0.00003 -0.00173 0.00000 -0.00008 -0.00087 + 55 5PZ -0.00023 -0.00053 0.00000 -0.00237 0.00439 + 56 4 H 1S 0.00165 -0.00783 -0.01357 0.00405 -0.01195 + 57 2S 0.00061 -0.00607 -0.01051 0.00336 -0.00109 + 58 3S -0.00001 -0.00011 -0.00019 0.00109 -0.00116 + 59 4PX 0.00012 -0.00052 -0.00037 0.00010 -0.00058 + 60 4PY -0.00004 0.00023 -0.00052 0.00006 -0.00034 + 61 4PZ -0.00005 0.00025 0.00044 0.00048 -0.00075 + 62 5PX -0.00008 -0.00044 -0.00148 0.00007 0.00076 + 63 5PY 0.00017 -0.00096 -0.00044 0.00004 0.00044 + 64 5PZ 0.00012 0.00026 0.00046 -0.00237 0.00439 + 65 5 H 1S 0.00165 -0.00783 0.01357 0.00405 -0.01195 + 66 2S 0.00061 -0.00607 0.01051 0.00336 -0.00109 + 67 3S -0.00001 -0.00011 0.00019 0.00109 -0.00116 + 68 4PX -0.00012 0.00052 -0.00037 -0.00010 0.00058 + 69 4PY -0.00004 0.00023 0.00052 0.00006 -0.00034 + 70 4PZ -0.00005 0.00025 -0.00044 0.00048 -0.00075 + 71 5PX 0.00008 0.00044 -0.00148 -0.00007 -0.00076 + 72 5PY 0.00017 -0.00096 0.00044 0.00004 0.00044 + 73 5PZ 0.00012 0.00026 -0.00046 -0.00237 0.00439 + 74 6 H 1S 0.00477 -0.00099 0.00000 -0.03423 0.07057 + 75 2S 0.00282 0.00379 0.00000 0.00021 0.01161 + 76 3S 0.00002 0.00021 0.00000 -0.00031 0.00145 + 77 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 78 4PY 0.00022 -0.00012 0.00000 -0.00461 0.00883 + 79 4PZ 0.00015 0.00001 0.00000 -0.00163 0.00328 + 80 5PX 0.00000 0.00000 -0.00029 0.00000 0.00000 + 81 5PY 0.00031 0.00102 0.00000 -0.00041 0.00435 + 82 5PZ -0.00006 0.00114 0.00000 0.00127 -0.00004 + 83 7 H 1S -0.00238 0.00049 -0.00085 -0.03423 0.07057 + 84 2S -0.00141 -0.00190 0.00329 0.00021 0.01161 + 85 3S -0.00001 -0.00011 0.00019 -0.00031 0.00145 + 86 4PX -0.00016 0.00006 -0.00008 -0.00399 0.00764 + 87 4PY -0.00006 -0.00001 0.00006 0.00230 -0.00441 + 88 4PZ -0.00007 0.00000 0.00001 -0.00163 0.00328 + 89 5PX -0.00002 -0.00057 0.00069 -0.00035 0.00376 + 90 5PY 0.00028 0.00003 -0.00057 0.00020 -0.00217 + 91 5PZ 0.00003 -0.00057 0.00099 0.00127 -0.00004 + 92 8 H 1S -0.00238 0.00049 0.00085 -0.03423 0.07057 + 93 2S -0.00141 -0.00190 -0.00329 0.00021 0.01161 + 94 3S -0.00001 -0.00011 -0.00019 -0.00031 0.00145 + 95 4PX 0.00016 -0.00006 -0.00008 0.00399 -0.00764 + 96 4PY -0.00006 -0.00001 -0.00006 0.00230 -0.00441 + 97 4PZ -0.00007 0.00000 -0.00001 -0.00163 0.00328 + 98 5PX 0.00002 0.00057 0.00069 0.00035 -0.00376 + 99 5PY 0.00028 0.00003 0.00057 0.00020 -0.00217 + 100 5PZ 0.00003 -0.00057 -0.00099 0.00127 -0.00004 + 26 27 28 29 30 + 26 3S 0.02267 + 27 4S 0.00616 0.01503 + 28 5PX 0.00000 0.00000 0.18289 + 29 5PY 0.00000 0.00000 0.00000 0.18289 + 30 5PZ 0.03654 -0.01330 0.00000 0.00000 0.17927 + 31 6PX 0.00000 0.00000 0.04863 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.04863 0.00000 + 33 6PZ 0.02074 -0.01264 0.00000 0.00000 0.09949 + 34 7PX 0.00000 0.00000 0.00222 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00222 0.00000 + 36 7PZ 0.00396 0.00391 0.00000 0.00000 0.00240 + 37 8D 0 0.00342 -0.00175 0.00000 0.00000 0.01380 + 38 8D+1 0.00000 0.00000 -0.00807 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.00807 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.01064 0.00000 + 41 8D-2 0.00000 0.00000 0.01064 0.00000 0.00000 + 42 9D 0 0.00101 -0.00153 0.00000 0.00000 0.00316 + 43 9D+1 0.00000 0.00000 0.00419 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00419 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.01797 0.00000 + 46 9D-2 0.00000 0.00000 -0.01797 0.00000 0.00000 + 47 3 H 1S -0.00360 -0.01996 0.00000 -0.01205 -0.01763 + 48 2S -0.00363 -0.00323 0.00000 -0.05664 -0.02026 + 49 3S -0.00038 -0.00064 0.00000 -0.00254 -0.00039 + 50 4PX 0.00000 0.00000 -0.00050 0.00000 0.00000 + 51 4PY -0.00010 0.00228 0.00000 -0.00027 0.00056 + 52 4PZ -0.00108 0.00057 0.00000 0.00082 -0.00377 + 53 5PX 0.00000 0.00000 -0.00206 0.00000 0.00000 + 54 5PY -0.00021 0.00084 0.00000 0.01308 0.00133 + 55 5PZ 0.00196 0.00108 0.00000 0.01257 0.00332 + 56 4 H 1S -0.00360 -0.01996 0.01044 0.00602 -0.01763 + 57 2S -0.00363 -0.00323 0.04905 0.02832 -0.02026 + 58 3S -0.00038 -0.00064 0.00220 0.00127 -0.00039 + 59 4PX 0.00009 -0.00198 -0.00033 0.00010 -0.00048 + 60 4PY 0.00005 -0.00114 0.00010 -0.00044 -0.00028 + 61 4PZ -0.00108 0.00057 -0.00071 -0.00041 -0.00377 + 62 5PX 0.00018 -0.00072 0.00929 0.00655 -0.00115 + 63 5PY 0.00011 -0.00042 0.00655 0.00173 -0.00066 + 64 5PZ 0.00196 0.00108 -0.01089 -0.00629 0.00332 + 65 5 H 1S -0.00360 -0.01996 -0.01044 0.00602 -0.01763 + 66 2S -0.00363 -0.00323 -0.04905 0.02832 -0.02026 + 67 3S -0.00038 -0.00064 -0.00220 0.00127 -0.00039 + 68 4PX -0.00009 0.00198 -0.00033 -0.00010 0.00048 + 69 4PY 0.00005 -0.00114 -0.00010 -0.00044 -0.00028 + 70 4PZ -0.00108 0.00057 0.00071 -0.00041 -0.00377 + 71 5PX -0.00018 0.00072 0.00929 -0.00655 0.00115 + 72 5PY 0.00011 -0.00042 -0.00655 0.00173 -0.00066 + 73 5PZ 0.00196 0.00108 0.01089 -0.00629 0.00332 + 74 6 H 1S 0.01040 0.01958 0.00000 -0.16121 -0.05703 + 75 2S -0.00160 0.00280 0.00000 -0.13141 -0.02630 + 76 3S 0.00007 0.00061 0.00000 -0.00263 -0.00164 + 77 4PX 0.00000 0.00000 0.00544 0.00000 0.00000 + 78 4PY 0.00173 0.00227 0.00000 -0.00676 -0.00510 + 79 4PZ 0.00151 0.00064 0.00000 -0.00529 0.00257 + 80 5PX 0.00000 0.00000 -0.00692 0.00000 0.00000 + 81 5PY 0.00075 0.00080 0.00000 -0.01942 -0.00297 + 82 5PZ -0.00126 0.00098 0.00000 -0.00707 -0.00539 + 83 7 H 1S 0.01040 0.01958 -0.13961 0.08060 -0.05703 + 84 2S -0.00160 0.00280 -0.11381 0.06571 -0.02630 + 85 3S 0.00007 0.00061 -0.00228 0.00131 -0.00164 + 86 4PX 0.00150 0.00197 -0.00371 0.00528 -0.00441 + 87 4PY -0.00087 -0.00114 0.00528 0.00239 0.00255 + 88 4PZ 0.00151 0.00064 -0.00458 0.00264 0.00257 + 89 5PX 0.00065 0.00070 -0.01630 0.00541 -0.00258 + 90 5PY -0.00037 -0.00040 0.00541 -0.01005 0.00149 + 91 5PZ -0.00126 0.00098 -0.00613 0.00354 -0.00539 + 92 8 H 1S 0.01040 0.01958 0.13961 0.08060 -0.05703 + 93 2S -0.00160 0.00280 0.11381 0.06571 -0.02630 + 94 3S 0.00007 0.00061 0.00228 0.00131 -0.00164 + 95 4PX -0.00150 -0.00197 -0.00371 -0.00528 0.00441 + 96 4PY -0.00087 -0.00114 -0.00528 0.00239 0.00255 + 97 4PZ 0.00151 0.00064 0.00458 0.00264 0.00257 + 98 5PX -0.00065 -0.00070 -0.01630 -0.00541 0.00258 + 99 5PY -0.00037 -0.00040 -0.00541 -0.01005 0.00149 + 100 5PZ -0.00126 0.00098 0.00613 0.00354 -0.00539 + 31 32 33 34 35 + 31 6PX 0.01553 + 32 6PY 0.00000 0.01553 + 33 6PZ 0.00000 0.00000 0.05875 + 34 7PX 0.00067 0.00000 0.00000 0.00003 + 35 7PY 0.00000 0.00067 0.00000 0.00000 0.00003 + 36 7PZ 0.00000 0.00000 0.00015 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00834 0.00000 0.00000 + 38 8D+1 -0.00118 0.00000 0.00000 -0.00007 0.00000 + 39 8D-1 0.00000 -0.00118 0.00000 0.00000 -0.00007 + 40 8D+2 0.00000 0.00266 0.00000 0.00000 0.00012 + 41 8D-2 0.00266 0.00000 0.00000 0.00012 0.00000 + 42 9D 0 0.00000 0.00000 0.00272 0.00000 0.00000 + 43 9D+1 0.00180 0.00000 0.00000 0.00007 0.00000 + 44 9D-1 0.00000 0.00180 0.00000 0.00000 0.00007 + 45 9D+2 0.00000 -0.00507 0.00000 0.00000 -0.00023 + 46 9D-2 -0.00507 0.00000 0.00000 -0.00023 0.00000 + 47 3 H 1S 0.00000 0.01602 0.00341 0.00000 0.00047 + 48 2S 0.00000 0.00064 -0.00807 0.00000 -0.00018 + 49 3S 0.00000 -0.00036 0.00008 0.00000 -0.00002 + 50 4PX 0.00052 0.00000 0.00000 0.00001 0.00000 + 51 4PY 0.00000 -0.00088 -0.00121 0.00000 -0.00003 + 52 4PZ 0.00000 -0.00041 -0.00240 0.00000 -0.00001 + 53 5PX -0.00137 0.00000 0.00000 -0.00005 0.00000 + 54 5PY 0.00000 0.00115 -0.00004 0.00000 0.00008 + 55 5PZ 0.00000 0.00249 0.00150 0.00000 0.00013 + 56 4 H 1S -0.01387 -0.00801 0.00341 -0.00041 -0.00023 + 57 2S -0.00055 -0.00032 -0.00807 0.00016 0.00009 + 58 3S 0.00031 0.00018 0.00008 0.00002 0.00001 + 59 4PX -0.00053 -0.00060 0.00105 -0.00002 -0.00002 + 60 4PY -0.00060 0.00017 0.00061 -0.00002 0.00000 + 61 4PZ 0.00036 0.00021 -0.00240 0.00001 0.00001 + 62 5PX 0.00052 0.00109 0.00004 0.00005 0.00006 + 63 5PY 0.00109 -0.00074 0.00002 0.00006 -0.00002 + 64 5PZ -0.00216 -0.00125 0.00150 -0.00011 -0.00006 + 65 5 H 1S 0.01387 -0.00801 0.00341 0.00041 -0.00023 + 66 2S 0.00055 -0.00032 -0.00807 -0.00016 0.00009 + 67 3S -0.00031 0.00018 0.00008 -0.00002 0.00001 + 68 4PX -0.00053 0.00060 -0.00105 -0.00002 0.00002 + 69 4PY 0.00060 0.00017 0.00061 0.00002 0.00000 + 70 4PZ -0.00036 0.00021 -0.00240 -0.00001 0.00001 + 71 5PX 0.00052 -0.00109 -0.00004 0.00005 -0.00006 + 72 5PY -0.00109 -0.00074 0.00002 -0.00006 -0.00002 + 73 5PZ 0.00216 -0.00125 0.00150 0.00011 -0.00006 + 74 6 H 1S 0.00000 -0.04133 -0.03266 0.00000 -0.00191 + 75 2S 0.00000 -0.02811 -0.01364 0.00000 -0.00138 + 76 3S 0.00000 -0.00039 -0.00105 0.00000 -0.00002 + 77 4PX 0.00138 0.00000 0.00000 0.00006 0.00000 + 78 4PY 0.00000 -0.00183 -0.00293 0.00000 -0.00008 + 79 4PZ 0.00000 -0.00130 0.00129 0.00000 -0.00006 + 80 5PX -0.00208 0.00000 0.00000 -0.00009 0.00000 + 81 5PY 0.00000 -0.00359 -0.00148 0.00000 -0.00019 + 82 5PZ 0.00000 -0.00038 -0.00341 0.00000 -0.00004 + 83 7 H 1S -0.03579 0.02067 -0.03266 -0.00165 0.00095 + 84 2S -0.02435 0.01406 -0.01364 -0.00119 0.00069 + 85 3S -0.00034 0.00020 -0.00105 -0.00002 0.00001 + 86 4PX -0.00102 0.00139 -0.00254 -0.00005 0.00006 + 87 4PY 0.00139 0.00058 0.00147 0.00006 0.00003 + 88 4PZ -0.00113 0.00065 0.00129 -0.00005 0.00003 + 89 5PX -0.00322 0.00066 -0.00128 -0.00016 0.00004 + 90 5PY 0.00066 -0.00246 0.00074 0.00004 -0.00012 + 91 5PZ -0.00033 0.00019 -0.00341 -0.00003 0.00002 + 92 8 H 1S 0.03579 0.02067 -0.03266 0.00165 0.00095 + 93 2S 0.02435 0.01406 -0.01364 0.00119 0.00069 + 94 3S 0.00034 0.00020 -0.00105 0.00002 0.00001 + 95 4PX -0.00102 -0.00139 0.00254 -0.00005 -0.00006 + 96 4PY -0.00139 0.00058 0.00147 -0.00006 0.00003 + 97 4PZ 0.00113 0.00065 0.00129 0.00005 0.00003 + 98 5PX -0.00322 -0.00066 0.00128 -0.00016 -0.00004 + 99 5PY -0.00066 -0.00246 0.00074 -0.00004 -0.00012 + 100 5PZ 0.00033 0.00019 -0.00341 0.00003 0.00002 + 36 37 38 39 40 + 36 7PZ 0.00133 + 37 8D 0 0.00008 0.00122 + 38 8D+1 0.00000 0.00000 0.00072 + 39 8D-1 0.00000 0.00000 0.00000 0.00072 + 40 8D+2 0.00000 0.00000 0.00000 -0.00053 0.00063 + 41 8D-2 0.00000 0.00000 -0.00053 0.00000 0.00000 + 42 9D 0 -0.00022 0.00044 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00007 0.00020 + 45 9D+2 0.00000 0.00000 0.00000 0.00068 -0.00103 + 46 9D-2 0.00000 0.00000 0.00068 0.00000 0.00000 + 47 3 H 1S -0.00508 0.00130 0.00000 0.00770 -0.00191 + 48 2S -0.00128 -0.00090 0.00000 0.00836 -0.00428 + 49 3S -0.00019 0.00002 0.00000 0.00023 -0.00017 + 50 4PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 51 4PY 0.00051 -0.00027 0.00000 -0.00029 0.00004 + 52 4PZ -0.00002 -0.00036 0.00000 -0.00027 0.00009 + 53 5PX 0.00000 0.00000 -0.00022 0.00000 0.00000 + 54 5PY 0.00018 -0.00007 0.00000 -0.00144 0.00091 + 55 5PZ 0.00048 0.00024 0.00000 -0.00087 0.00078 + 56 4 H 1S -0.00508 0.00130 -0.00667 -0.00385 0.00095 + 57 2S -0.00128 -0.00090 -0.00724 -0.00418 0.00214 + 58 3S -0.00019 0.00002 -0.00020 -0.00011 0.00008 + 59 4PX -0.00044 0.00024 -0.00015 -0.00024 0.00005 + 60 4PY -0.00026 0.00014 -0.00024 0.00013 -0.00004 + 61 4PZ -0.00002 -0.00036 0.00024 0.00014 -0.00004 + 62 5PX -0.00015 0.00006 -0.00114 -0.00053 0.00042 + 63 5PY -0.00009 0.00004 -0.00053 -0.00052 0.00018 + 64 5PZ 0.00048 0.00024 0.00076 0.00044 -0.00039 + 65 5 H 1S -0.00508 0.00130 0.00667 -0.00385 0.00095 + 66 2S -0.00128 -0.00090 0.00724 -0.00418 0.00214 + 67 3S -0.00019 0.00002 0.00020 -0.00011 0.00008 + 68 4PX 0.00044 -0.00024 -0.00015 0.00024 -0.00005 + 69 4PY -0.00026 0.00014 0.00024 0.00013 -0.00004 + 70 4PZ -0.00002 -0.00036 -0.00024 0.00014 -0.00004 + 71 5PX 0.00015 -0.00006 -0.00114 0.00053 -0.00042 + 72 5PY -0.00009 0.00004 0.00053 -0.00052 0.00018 + 73 5PZ 0.00048 0.00024 -0.00076 0.00044 -0.00039 + 74 6 H 1S 0.00507 -0.00369 0.00000 0.00769 -0.00947 + 75 2S 0.00027 -0.00167 0.00000 0.00835 -0.00807 + 76 3S 0.00014 -0.00014 0.00000 0.00023 -0.00017 + 77 4PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 78 4PY 0.00066 -0.00030 0.00000 0.00029 -0.00039 + 79 4PZ 0.00033 0.00021 0.00000 0.00027 -0.00031 + 80 5PX 0.00000 0.00000 0.00022 0.00000 0.00000 + 81 5PY 0.00024 -0.00014 0.00000 0.00144 -0.00123 + 82 5PZ 0.00005 -0.00050 0.00000 0.00087 -0.00051 + 83 7 H 1S 0.00507 -0.00369 0.00666 -0.00384 0.00474 + 84 2S 0.00027 -0.00167 0.00723 -0.00418 0.00404 + 85 3S 0.00014 -0.00014 0.00020 -0.00011 0.00009 + 86 4PX 0.00057 -0.00026 0.00015 -0.00024 0.00031 + 87 4PY -0.00033 0.00015 -0.00024 -0.00013 0.00014 + 88 4PZ 0.00033 0.00021 0.00023 -0.00014 0.00016 + 89 5PX 0.00021 -0.00012 0.00114 -0.00053 0.00036 + 90 5PY -0.00012 0.00007 -0.00053 0.00052 -0.00060 + 91 5PZ 0.00005 -0.00050 0.00076 -0.00044 0.00025 + 92 8 H 1S 0.00507 -0.00369 -0.00666 -0.00384 0.00474 + 93 2S 0.00027 -0.00167 -0.00723 -0.00418 0.00404 + 94 3S 0.00014 -0.00014 -0.00020 -0.00011 0.00009 + 95 4PX -0.00057 0.00026 0.00015 0.00024 -0.00031 + 96 4PY -0.00033 0.00015 0.00024 -0.00013 0.00014 + 97 4PZ 0.00033 0.00021 -0.00023 -0.00014 0.00016 + 98 5PX -0.00021 0.00012 0.00114 0.00053 -0.00036 + 99 5PY -0.00012 0.00007 0.00053 0.00052 -0.00060 + 100 5PZ 0.00005 -0.00050 -0.00076 -0.00044 0.00025 + 41 42 43 44 45 + 41 8D-2 0.00063 + 42 9D 0 0.00000 0.00032 + 43 9D+1 0.00020 0.00000 0.00027 + 44 9D-1 0.00000 0.00000 0.00000 0.00027 + 45 9D+2 0.00000 0.00000 0.00000 -0.00049 0.00180 + 46 9D-2 -0.00103 0.00000 -0.00049 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00330 0.00000 0.00477 -0.00099 + 48 2S 0.00000 0.00052 0.00000 0.00282 0.00379 + 49 3S 0.00000 0.00007 0.00000 0.00002 0.00021 + 50 4PX -0.00007 0.00000 0.00016 0.00000 0.00000 + 51 4PY 0.00000 -0.00041 0.00000 -0.00022 0.00012 + 52 4PZ 0.00000 -0.00015 0.00000 -0.00015 -0.00001 + 53 5PX -0.00007 0.00000 -0.00026 0.00000 0.00000 + 54 5PY 0.00000 -0.00020 0.00000 -0.00031 -0.00102 + 55 5PZ 0.00000 -0.00001 0.00000 0.00006 -0.00114 + 56 4 H 1S 0.00165 0.00330 -0.00413 -0.00238 0.00049 + 57 2S 0.00371 0.00052 -0.00244 -0.00141 -0.00190 + 58 3S 0.00015 0.00007 -0.00002 -0.00001 -0.00011 + 59 4PX 0.00001 0.00036 -0.00012 -0.00016 0.00006 + 60 4PY 0.00005 0.00021 -0.00016 0.00006 0.00001 + 61 4PZ -0.00008 -0.00015 0.00013 0.00007 0.00000 + 62 5PX 0.00066 0.00017 -0.00030 -0.00002 -0.00057 + 63 5PY 0.00042 0.00010 -0.00002 -0.00028 -0.00003 + 64 5PZ -0.00068 -0.00001 -0.00006 -0.00003 0.00057 + 65 5 H 1S -0.00165 0.00330 0.00413 -0.00238 0.00049 + 66 2S -0.00371 0.00052 0.00244 -0.00141 -0.00190 + 67 3S -0.00015 0.00007 0.00002 -0.00001 -0.00011 + 68 4PX 0.00001 -0.00036 -0.00012 0.00016 -0.00006 + 69 4PY -0.00005 0.00021 0.00016 0.00006 0.00001 + 70 4PZ 0.00008 -0.00015 -0.00013 0.00007 0.00000 + 71 5PX 0.00066 -0.00017 -0.00030 0.00002 0.00057 + 72 5PY -0.00042 0.00010 0.00002 -0.00028 -0.00003 + 73 5PZ 0.00068 -0.00001 0.00006 -0.00003 0.00057 + 74 6 H 1S 0.00000 -0.00089 0.00000 -0.00329 0.01566 + 75 2S 0.00000 -0.00013 0.00000 -0.00122 0.01214 + 76 3S 0.00000 -0.00006 0.00000 0.00002 0.00022 + 77 4PX 0.00032 0.00000 0.00011 0.00000 0.00000 + 78 4PY 0.00000 -0.00007 0.00000 -0.00016 0.00067 + 79 4PZ 0.00000 0.00003 0.00000 -0.00009 0.00051 + 80 5PX -0.00039 0.00000 -0.00022 0.00000 0.00000 + 81 5PY 0.00000 0.00002 0.00000 -0.00003 0.00173 + 82 5PZ 0.00000 -0.00021 0.00000 0.00023 0.00053 + 83 7 H 1S -0.00820 -0.00089 -0.00285 0.00165 -0.00783 + 84 2S -0.00699 -0.00013 -0.00106 0.00061 -0.00607 + 85 3S -0.00015 -0.00006 0.00002 -0.00001 -0.00011 + 86 4PX -0.00021 -0.00006 -0.00009 0.00012 -0.00052 + 87 4PY 0.00031 0.00003 0.00012 0.00004 -0.00023 + 88 4PZ -0.00027 0.00003 -0.00008 0.00005 -0.00025 + 89 5PX -0.00102 0.00002 -0.00008 -0.00008 -0.00044 + 90 5PY 0.00036 -0.00001 -0.00008 -0.00017 0.00096 + 91 5PZ -0.00044 -0.00021 0.00020 -0.00012 -0.00026 + 92 8 H 1S 0.00820 -0.00089 0.00285 0.00165 -0.00783 + 93 2S 0.00699 -0.00013 0.00106 0.00061 -0.00607 + 94 3S 0.00015 -0.00006 -0.00002 -0.00001 -0.00011 + 95 4PX -0.00021 0.00006 -0.00009 -0.00012 0.00052 + 96 4PY -0.00031 0.00003 -0.00012 0.00004 -0.00023 + 97 4PZ 0.00027 0.00003 0.00008 0.00005 -0.00025 + 98 5PX -0.00102 -0.00002 -0.00008 0.00008 0.00044 + 99 5PY -0.00036 -0.00001 0.00008 -0.00017 0.00096 + 100 5PZ 0.00044 -0.00021 -0.00020 -0.00012 -0.00026 + 46 47 48 49 50 + 46 9D-2 0.00180 + 47 3 H 1S 0.00000 0.19644 + 48 2S 0.00000 0.13416 0.11767 + 49 3S 0.00000 0.00373 0.00301 0.00011 + 50 4PX -0.00002 0.00000 0.00000 0.00000 0.00016 + 51 4PY 0.00000 -0.01198 -0.00628 -0.00023 0.00000 + 52 4PZ 0.00000 -0.00552 -0.00393 -0.00010 0.00000 + 53 5PX 0.00029 0.00000 0.00000 0.00000 -0.00020 + 54 5PY 0.00000 -0.02117 -0.01898 -0.00053 0.00000 + 55 5PZ 0.00000 -0.00878 -0.00968 -0.00034 0.00000 + 56 4 H 1S 0.00085 -0.01807 -0.04566 -0.00002 -0.00419 + 57 2S -0.00329 -0.04566 -0.05092 -0.00103 -0.00353 + 58 3S -0.00019 -0.00002 -0.00103 0.00000 -0.00007 + 59 4PX 0.00008 0.00056 -0.00255 0.00004 -0.00011 + 60 4PY 0.00006 0.00516 0.00261 0.00011 -0.00016 + 61 4PZ 0.00001 0.00156 0.00217 0.00003 0.00014 + 62 5PX -0.00069 -0.00253 -0.00518 -0.00012 -0.00051 + 63 5PY -0.00057 -0.00742 -0.00733 -0.00014 -0.00018 + 64 5PZ 0.00099 0.00190 0.00387 0.00007 0.00021 + 65 5 H 1S -0.00085 -0.01807 -0.04566 -0.00002 0.00419 + 66 2S 0.00329 -0.04566 -0.05092 -0.00103 0.00353 + 67 3S 0.00019 -0.00002 -0.00103 0.00000 0.00007 + 68 4PX 0.00008 -0.00056 0.00255 -0.00004 -0.00011 + 69 4PY -0.00006 0.00516 0.00261 0.00011 0.00016 + 70 4PZ -0.00001 0.00156 0.00217 0.00003 -0.00014 + 71 5PX -0.00069 0.00253 0.00518 0.00012 -0.00051 + 72 5PY 0.00057 -0.00742 -0.00733 -0.00014 0.00018 + 73 5PZ -0.00099 0.00190 0.00387 0.00007 -0.00021 + 74 6 H 1S 0.00000 0.02295 0.06545 0.00200 0.00000 + 75 2S 0.00000 0.06545 0.08602 0.00272 0.00000 + 76 3S 0.00000 0.00200 0.00272 0.00006 0.00000 + 77 4PX -0.00053 0.00000 0.00000 0.00000 -0.00003 + 78 4PY 0.00000 0.00023 0.00249 0.00003 0.00000 + 79 4PZ 0.00000 0.00029 0.00187 0.00005 0.00000 + 80 5PX 0.00071 0.00000 0.00000 0.00000 -0.00004 + 81 5PY 0.00000 0.01383 0.01606 0.00045 0.00000 + 82 5PZ 0.00000 0.01049 0.01149 0.00026 0.00000 + 83 7 H 1S 0.01357 -0.01003 -0.02337 -0.00164 0.00071 + 84 2S 0.01051 -0.02337 -0.03695 -0.00126 0.00179 + 85 3S 0.00019 -0.00164 -0.00126 -0.00005 0.00007 + 86 4PX 0.00037 -0.00047 -0.00124 -0.00012 0.00000 + 87 4PY -0.00052 -0.00055 -0.00135 -0.00001 -0.00002 + 88 4PZ 0.00044 -0.00136 -0.00151 -0.00008 0.00003 + 89 5PX 0.00148 -0.00535 -0.00594 -0.00018 0.00032 + 90 5PY -0.00044 0.00177 0.00412 0.00017 -0.00021 + 91 5PZ 0.00046 -0.00688 -0.00541 -0.00016 0.00034 + 92 8 H 1S -0.01357 -0.01003 -0.02337 -0.00164 -0.00071 + 93 2S -0.01051 -0.02337 -0.03695 -0.00126 -0.00179 + 94 3S -0.00019 -0.00164 -0.00126 -0.00005 -0.00007 + 95 4PX 0.00037 0.00047 0.00124 0.00012 0.00000 + 96 4PY 0.00052 -0.00055 -0.00135 -0.00001 0.00002 + 97 4PZ -0.00044 -0.00136 -0.00151 -0.00008 -0.00003 + 98 5PX 0.00148 0.00535 0.00594 0.00018 0.00032 + 99 5PY 0.00044 0.00177 0.00412 0.00017 0.00021 + 100 5PZ -0.00046 -0.00688 -0.00541 -0.00016 -0.00034 + 51 52 53 54 55 + 51 4PY 0.00095 + 52 4PZ 0.00032 0.00027 + 53 5PX 0.00000 0.00000 0.00028 + 54 5PY 0.00106 0.00067 0.00000 0.00322 + 55 5PZ 0.00039 0.00019 0.00000 0.00172 0.00136 + 56 4 H 1S -0.00306 0.00156 0.00516 0.00590 0.00190 + 57 2S 0.00090 0.00217 0.00376 0.00815 0.00387 + 58 3S -0.00009 0.00003 0.00006 0.00017 0.00007 + 59 4PX -0.00041 0.00004 0.00014 0.00026 0.00009 + 60 4PY -0.00044 -0.00014 0.00020 -0.00047 -0.00020 + 61 4PZ 0.00003 0.00003 -0.00017 -0.00026 -0.00020 + 62 5PX -0.00012 0.00014 0.00051 0.00087 0.00061 + 63 5PY 0.00019 0.00027 0.00013 0.00109 0.00048 + 64 5PZ 0.00002 -0.00020 -0.00011 -0.00077 -0.00036 + 65 5 H 1S -0.00306 0.00156 -0.00516 0.00590 0.00190 + 66 2S 0.00090 0.00217 -0.00376 0.00815 0.00387 + 67 3S -0.00009 0.00003 -0.00006 0.00017 0.00007 + 68 4PX 0.00041 -0.00004 0.00014 -0.00026 -0.00009 + 69 4PY -0.00044 -0.00014 -0.00020 -0.00047 -0.00020 + 70 4PZ 0.00003 0.00003 0.00017 -0.00026 -0.00020 + 71 5PX 0.00012 -0.00014 0.00051 -0.00087 -0.00061 + 72 5PY 0.00019 0.00027 -0.00013 0.00109 0.00048 + 73 5PZ 0.00002 -0.00020 0.00011 -0.00077 -0.00036 + 74 6 H 1S -0.00023 -0.00029 0.00000 -0.01383 -0.01049 + 75 2S -0.00249 -0.00187 0.00000 -0.01606 -0.01149 + 76 3S -0.00003 -0.00005 0.00000 -0.00045 -0.00026 + 77 4PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 78 4PY 0.00002 0.00003 0.00000 -0.00056 -0.00028 + 79 4PZ 0.00003 -0.00011 0.00000 -0.00045 -0.00024 + 80 5PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 81 5PY -0.00056 -0.00045 0.00000 -0.00290 -0.00179 + 82 5PZ -0.00028 -0.00024 0.00000 -0.00179 -0.00105 + 83 7 H 1S 0.00013 0.00136 0.00115 0.00552 0.00688 + 84 2S 0.00040 0.00151 -0.00060 0.00720 0.00541 + 85 3S 0.00010 0.00008 -0.00006 0.00024 0.00016 + 86 4PX 0.00000 0.00008 0.00005 0.00030 0.00052 + 87 4PY 0.00001 0.00000 -0.00005 0.00027 0.00010 + 88 4PZ 0.00007 -0.00004 0.00002 0.00025 0.00035 + 89 5PX 0.00014 0.00023 -0.00017 0.00099 0.00068 + 90 5PY 0.00000 -0.00011 0.00019 -0.00085 -0.00079 + 91 5PZ 0.00040 0.00035 -0.00034 0.00098 0.00042 + 92 8 H 1S 0.00013 0.00136 -0.00115 0.00552 0.00688 + 93 2S 0.00040 0.00151 0.00060 0.00720 0.00541 + 94 3S 0.00010 0.00008 0.00006 0.00024 0.00016 + 95 4PX 0.00000 -0.00008 0.00005 -0.00030 -0.00052 + 96 4PY 0.00001 0.00000 0.00005 0.00027 0.00010 + 97 4PZ 0.00007 -0.00004 -0.00002 0.00025 0.00035 + 98 5PX -0.00014 -0.00023 -0.00017 -0.00099 -0.00068 + 99 5PY 0.00000 -0.00011 -0.00019 -0.00085 -0.00079 + 100 5PZ 0.00040 0.00035 0.00034 0.00098 0.00042 + 56 57 58 59 60 + 56 4 H 1S 0.19644 + 57 2S 0.13416 0.11767 + 58 3S 0.00373 0.00301 0.00011 + 59 4PX 0.01037 0.00543 0.00020 0.00075 + 60 4PY 0.00599 0.00314 0.00011 0.00034 0.00036 + 61 4PZ -0.00552 -0.00393 -0.00010 -0.00028 -0.00016 + 62 5PX 0.01834 0.01644 0.00046 0.00074 0.00055 + 63 5PY 0.01059 0.00949 0.00026 0.00055 0.00011 + 64 5PZ -0.00878 -0.00968 -0.00034 -0.00034 -0.00019 + 65 5 H 1S -0.01807 -0.04566 -0.00002 0.00475 -0.00210 + 66 2S -0.04566 -0.05092 -0.00103 0.00099 -0.00351 + 67 3S -0.00002 -0.00103 0.00000 0.00011 -0.00002 + 68 4PX -0.00475 -0.00099 -0.00011 -0.00060 -0.00013 + 69 4PY -0.00210 -0.00351 -0.00002 0.00013 0.00005 + 70 4PZ 0.00156 0.00217 0.00003 -0.00010 0.00010 + 71 5PX 0.00769 0.00894 0.00018 -0.00011 0.00041 + 72 5PY 0.00152 -0.00082 -0.00003 0.00035 -0.00021 + 73 5PZ 0.00190 0.00387 0.00007 -0.00013 0.00017 + 74 6 H 1S -0.01003 -0.02337 -0.00164 -0.00047 0.00055 + 75 2S -0.02337 -0.03695 -0.00126 -0.00124 0.00135 + 76 3S -0.00164 -0.00126 -0.00005 -0.00012 0.00001 + 77 4PX 0.00071 0.00179 0.00007 0.00000 0.00002 + 78 4PY -0.00013 -0.00040 -0.00010 0.00000 0.00001 + 79 4PZ -0.00136 -0.00151 -0.00008 -0.00008 0.00000 + 80 5PX 0.00115 -0.00060 -0.00006 0.00005 0.00005 + 81 5PY -0.00552 -0.00720 -0.00024 -0.00030 0.00027 + 82 5PZ -0.00688 -0.00541 -0.00016 -0.00052 0.00010 + 83 7 H 1S -0.01003 -0.02337 -0.00164 0.00024 -0.00068 + 84 2S -0.02337 -0.03695 -0.00126 0.00055 -0.00175 + 85 3S -0.00164 -0.00126 -0.00005 -0.00005 -0.00011 + 86 4PX 0.00024 0.00055 -0.00005 0.00002 -0.00001 + 87 4PY 0.00068 0.00175 0.00011 0.00001 -0.00001 + 88 4PZ -0.00136 -0.00151 -0.00008 -0.00004 -0.00006 + 89 5PX -0.00421 -0.00653 -0.00023 0.00011 -0.00033 + 90 5PY 0.00375 0.00308 0.00007 0.00002 0.00021 + 91 5PZ -0.00688 -0.00541 -0.00016 -0.00018 -0.00050 + 92 8 H 1S 0.02295 0.06545 0.00200 0.00020 0.00011 + 93 2S 0.06545 0.08602 0.00272 0.00216 0.00125 + 94 3S 0.00200 0.00272 0.00006 0.00003 0.00002 + 95 4PX -0.00020 -0.00216 -0.00003 0.00001 0.00002 + 96 4PY -0.00011 -0.00125 -0.00002 0.00002 -0.00002 + 97 4PZ 0.00029 0.00187 0.00005 -0.00003 -0.00002 + 98 5PX -0.01198 -0.01391 -0.00039 -0.00043 -0.00023 + 99 5PY -0.00691 -0.00803 -0.00023 -0.00023 -0.00017 + 100 5PZ 0.01049 0.01149 0.00026 0.00024 0.00014 + 61 62 63 64 65 + 61 4PZ 0.00027 + 62 5PX -0.00058 0.00248 + 63 5PY -0.00034 0.00127 0.00102 + 64 5PZ 0.00019 -0.00149 -0.00086 0.00136 + 65 5 H 1S 0.00156 -0.00769 0.00152 0.00190 0.19644 + 66 2S 0.00217 -0.00894 -0.00082 0.00387 0.13416 + 67 3S 0.00003 -0.00018 -0.00003 0.00007 0.00373 + 68 4PX 0.00010 -0.00011 -0.00035 0.00013 -0.01037 + 69 4PY 0.00010 -0.00041 -0.00021 0.00017 0.00599 + 70 4PZ 0.00003 0.00031 -0.00001 -0.00020 -0.00552 + 71 5PX -0.00031 0.00138 0.00037 -0.00072 -0.01834 + 72 5PY -0.00001 -0.00037 0.00022 0.00029 0.01059 + 73 5PZ -0.00020 0.00072 0.00029 -0.00036 -0.00878 + 74 6 H 1S 0.00136 -0.00535 -0.00177 0.00688 -0.01003 + 75 2S 0.00151 -0.00594 -0.00412 0.00541 -0.02337 + 76 3S 0.00008 -0.00018 -0.00017 0.00016 -0.00164 + 77 4PX -0.00003 0.00032 0.00021 -0.00034 -0.00071 + 78 4PY 0.00007 -0.00014 0.00000 0.00040 -0.00013 + 79 4PZ -0.00004 -0.00023 -0.00011 0.00035 -0.00136 + 80 5PX -0.00002 -0.00017 -0.00019 0.00034 -0.00115 + 81 5PY 0.00025 -0.00099 -0.00085 0.00098 -0.00552 + 82 5PZ 0.00035 -0.00068 -0.00079 0.00042 -0.00688 + 83 7 H 1S 0.00136 -0.00421 -0.00375 0.00688 0.02295 + 84 2S 0.00151 -0.00653 -0.00308 0.00541 0.06545 + 85 3S 0.00008 -0.00023 -0.00007 0.00016 0.00200 + 86 4PX 0.00004 0.00011 -0.00002 0.00018 0.00020 + 87 4PY -0.00006 0.00033 0.00021 -0.00050 -0.00011 + 88 4PZ -0.00004 -0.00021 -0.00015 0.00035 0.00029 + 89 5PX 0.00021 -0.00119 -0.00040 0.00102 0.01198 + 90 5PY -0.00015 0.00040 0.00017 -0.00019 -0.00691 + 91 5PZ 0.00035 -0.00102 -0.00019 0.00042 0.01049 + 92 8 H 1S -0.00029 0.01198 0.00691 -0.01049 -0.01003 + 93 2S -0.00187 0.01391 0.00803 -0.01149 -0.02337 + 94 3S -0.00005 0.00039 0.00023 -0.00026 -0.00164 + 95 4PX -0.00003 -0.00043 -0.00023 0.00024 -0.00024 + 96 4PY -0.00002 -0.00023 -0.00017 0.00014 0.00068 + 97 4PZ -0.00011 0.00039 0.00023 -0.00024 -0.00136 + 98 5PX 0.00039 -0.00214 -0.00132 0.00155 0.00421 + 99 5PY 0.00023 -0.00132 -0.00061 0.00090 0.00375 + 100 5PZ -0.00024 0.00155 0.00090 -0.00105 -0.00688 + 66 67 68 69 70 + 66 2S 0.11767 + 67 3S 0.00301 0.00011 + 68 4PX -0.00543 -0.00020 0.00075 + 69 4PY 0.00314 0.00011 -0.00034 0.00036 + 70 4PZ -0.00393 -0.00010 0.00028 -0.00016 0.00027 + 71 5PX -0.01644 -0.00046 0.00074 -0.00055 0.00058 + 72 5PY 0.00949 0.00026 -0.00055 0.00011 -0.00034 + 73 5PZ -0.00968 -0.00034 0.00034 -0.00019 0.00019 + 74 6 H 1S -0.02337 -0.00164 0.00047 0.00055 0.00136 + 75 2S -0.03695 -0.00126 0.00124 0.00135 0.00151 + 76 3S -0.00126 -0.00005 0.00012 0.00001 0.00008 + 77 4PX -0.00179 -0.00007 0.00000 -0.00002 0.00003 + 78 4PY -0.00040 -0.00010 0.00000 0.00001 0.00007 + 79 4PZ -0.00151 -0.00008 0.00008 0.00000 -0.00004 + 80 5PX 0.00060 0.00006 0.00005 -0.00005 0.00002 + 81 5PY -0.00720 -0.00024 0.00030 0.00027 0.00025 + 82 5PZ -0.00541 -0.00016 0.00052 0.00010 0.00035 + 83 7 H 1S 0.06545 0.00200 -0.00020 0.00011 -0.00029 + 84 2S 0.08602 0.00272 -0.00216 0.00125 -0.00187 + 85 3S 0.00272 0.00006 -0.00003 0.00002 -0.00005 + 86 4PX 0.00216 0.00003 0.00001 -0.00002 0.00003 + 87 4PY -0.00125 -0.00002 -0.00002 -0.00002 -0.00002 + 88 4PZ 0.00187 0.00005 0.00003 -0.00002 -0.00011 + 89 5PX 0.01391 0.00039 -0.00043 0.00023 -0.00039 + 90 5PY -0.00803 -0.00023 0.00023 -0.00017 0.00023 + 91 5PZ 0.01149 0.00026 -0.00024 0.00014 -0.00024 + 92 8 H 1S -0.02337 -0.00164 -0.00024 -0.00068 0.00136 + 93 2S -0.03695 -0.00126 -0.00055 -0.00175 0.00151 + 94 3S -0.00126 -0.00005 0.00005 -0.00011 0.00008 + 95 4PX -0.00055 0.00005 0.00002 0.00001 -0.00004 + 96 4PY 0.00175 0.00011 -0.00001 -0.00001 -0.00006 + 97 4PZ -0.00151 -0.00008 0.00004 -0.00006 -0.00004 + 98 5PX 0.00653 0.00023 0.00011 0.00033 -0.00021 + 99 5PY 0.00308 0.00007 -0.00002 0.00021 -0.00015 + 100 5PZ -0.00541 -0.00016 0.00018 -0.00050 0.00035 + 71 72 73 74 75 + 71 5PX 0.00248 + 72 5PY -0.00127 0.00102 + 73 5PZ 0.00149 -0.00086 0.00136 + 74 6 H 1S 0.00535 -0.00177 0.00688 0.19644 + 75 2S 0.00594 -0.00412 0.00541 0.13416 0.11767 + 76 3S 0.00018 -0.00017 0.00016 0.00373 0.00301 + 77 4PX 0.00032 -0.00021 0.00034 0.00000 0.00000 + 78 4PY 0.00014 0.00000 0.00040 0.01198 0.00628 + 79 4PZ 0.00023 -0.00011 0.00035 0.00552 0.00393 + 80 5PX -0.00017 0.00019 -0.00034 0.00000 0.00000 + 81 5PY 0.00099 -0.00085 0.00098 0.02117 0.01898 + 82 5PZ 0.00068 -0.00079 0.00042 0.00878 0.00968 + 83 7 H 1S -0.01198 0.00691 -0.01049 -0.01807 -0.04566 + 84 2S -0.01391 0.00803 -0.01149 -0.04566 -0.05092 + 85 3S -0.00039 0.00023 -0.00026 -0.00002 -0.00103 + 86 4PX -0.00043 0.00023 -0.00024 0.00056 -0.00255 + 87 4PY 0.00023 -0.00017 0.00014 -0.00516 -0.00261 + 88 4PZ -0.00039 0.00023 -0.00024 -0.00156 -0.00217 + 89 5PX -0.00214 0.00132 -0.00155 -0.00253 -0.00518 + 90 5PY 0.00132 -0.00061 0.00090 0.00742 0.00733 + 91 5PZ -0.00155 0.00090 -0.00105 -0.00190 -0.00387 + 92 8 H 1S 0.00421 -0.00375 0.00688 -0.01807 -0.04566 + 93 2S 0.00653 -0.00308 0.00541 -0.04566 -0.05092 + 94 3S 0.00023 -0.00007 0.00016 -0.00002 -0.00103 + 95 4PX 0.00011 0.00002 -0.00018 -0.00056 0.00255 + 96 4PY -0.00033 0.00021 -0.00050 -0.00516 -0.00261 + 97 4PZ 0.00021 -0.00015 0.00035 -0.00156 -0.00217 + 98 5PX -0.00119 0.00040 -0.00102 0.00253 0.00518 + 99 5PY -0.00040 0.00017 -0.00019 0.00742 0.00733 + 100 5PZ 0.00102 -0.00019 0.00042 -0.00190 -0.00387 + 76 77 78 79 80 + 76 3S 0.00011 + 77 4PX 0.00000 0.00016 + 78 4PY 0.00023 0.00000 0.00095 + 79 4PZ 0.00010 0.00000 0.00032 0.00027 + 80 5PX 0.00000 -0.00020 0.00000 0.00000 0.00028 + 81 5PY 0.00053 0.00000 0.00106 0.00067 0.00000 + 82 5PZ 0.00034 0.00000 0.00039 0.00019 0.00000 + 83 7 H 1S -0.00002 -0.00419 0.00306 -0.00156 0.00516 + 84 2S -0.00103 -0.00353 -0.00090 -0.00217 0.00376 + 85 3S 0.00000 -0.00007 0.00009 -0.00003 0.00006 + 86 4PX 0.00004 -0.00011 0.00041 -0.00004 0.00014 + 87 4PY -0.00011 0.00016 -0.00044 -0.00014 -0.00020 + 88 4PZ -0.00003 -0.00014 0.00003 0.00003 0.00017 + 89 5PX -0.00012 -0.00051 0.00012 -0.00014 0.00051 + 90 5PY 0.00014 0.00018 0.00019 0.00027 -0.00013 + 91 5PZ -0.00007 -0.00021 0.00002 -0.00020 0.00011 + 92 8 H 1S -0.00002 0.00419 0.00306 -0.00156 -0.00516 + 93 2S -0.00103 0.00353 -0.00090 -0.00217 -0.00376 + 94 3S 0.00000 0.00007 0.00009 -0.00003 -0.00006 + 95 4PX -0.00004 -0.00011 -0.00041 0.00004 0.00014 + 96 4PY -0.00011 -0.00016 -0.00044 -0.00014 0.00020 + 97 4PZ -0.00003 0.00014 0.00003 0.00003 -0.00017 + 98 5PX 0.00012 -0.00051 -0.00012 0.00014 0.00051 + 99 5PY 0.00014 -0.00018 0.00019 0.00027 0.00013 + 100 5PZ -0.00007 0.00021 0.00002 -0.00020 -0.00011 + 81 82 83 84 85 + 81 5PY 0.00322 + 82 5PZ 0.00172 0.00136 + 83 7 H 1S -0.00590 -0.00190 0.19644 + 84 2S -0.00815 -0.00387 0.13416 0.11767 + 85 3S -0.00017 -0.00007 0.00373 0.00301 0.00011 + 86 4PX -0.00026 -0.00009 0.01037 0.00543 0.00020 + 87 4PY -0.00047 -0.00020 -0.00599 -0.00314 -0.00011 + 88 4PZ -0.00026 -0.00020 0.00552 0.00393 0.00010 + 89 5PX -0.00087 -0.00061 0.01834 0.01644 0.00046 + 90 5PY 0.00109 0.00048 -0.01059 -0.00949 -0.00026 + 91 5PZ -0.00077 -0.00036 0.00878 0.00968 0.00034 + 92 8 H 1S -0.00590 -0.00190 -0.01807 -0.04566 -0.00002 + 93 2S -0.00815 -0.00387 -0.04566 -0.05092 -0.00103 + 94 3S -0.00017 -0.00007 -0.00002 -0.00103 0.00000 + 95 4PX 0.00026 0.00009 -0.00475 -0.00099 -0.00011 + 96 4PY -0.00047 -0.00020 0.00210 0.00351 0.00002 + 97 4PZ -0.00026 -0.00020 -0.00156 -0.00217 -0.00003 + 98 5PX 0.00087 0.00061 0.00769 0.00894 0.00018 + 99 5PY 0.00109 0.00048 -0.00152 0.00082 0.00003 + 100 5PZ -0.00077 -0.00036 -0.00190 -0.00387 -0.00007 + 86 87 88 89 90 + 86 4PX 0.00075 + 87 4PY -0.00034 0.00036 + 88 4PZ 0.00028 -0.00016 0.00027 + 89 5PX 0.00074 -0.00055 0.00058 0.00248 + 90 5PY -0.00055 0.00011 -0.00034 -0.00127 0.00102 + 91 5PZ 0.00034 -0.00019 0.00019 0.00149 -0.00086 + 92 8 H 1S 0.00475 0.00210 -0.00156 -0.00769 -0.00152 + 93 2S 0.00099 0.00351 -0.00217 -0.00894 0.00082 + 94 3S 0.00011 0.00002 -0.00003 -0.00018 0.00003 + 95 4PX -0.00060 0.00013 -0.00010 -0.00011 0.00035 + 96 4PY -0.00013 0.00005 0.00010 0.00041 -0.00021 + 97 4PZ 0.00010 0.00010 0.00003 -0.00031 -0.00001 + 98 5PX -0.00011 -0.00041 0.00031 0.00138 -0.00037 + 99 5PY -0.00035 -0.00021 -0.00001 0.00037 0.00022 + 100 5PZ 0.00013 0.00017 -0.00020 -0.00072 0.00029 + 91 92 93 94 95 + 91 5PZ 0.00136 + 92 8 H 1S -0.00190 0.19644 + 93 2S -0.00387 0.13416 0.11767 + 94 3S -0.00007 0.00373 0.00301 0.00011 + 95 4PX -0.00013 -0.01037 -0.00543 -0.00020 0.00075 + 96 4PY 0.00017 -0.00599 -0.00314 -0.00011 0.00034 + 97 4PZ -0.00020 0.00552 0.00393 0.00010 -0.00028 + 98 5PX 0.00072 -0.01834 -0.01644 -0.00046 0.00074 + 99 5PY 0.00029 -0.01059 -0.00949 -0.00026 0.00055 + 100 5PZ -0.00036 0.00878 0.00968 0.00034 -0.00034 + 96 97 98 99 100 + 96 4PY 0.00036 + 97 4PZ -0.00016 0.00027 + 98 5PX 0.00055 -0.00058 0.00248 + 99 5PY 0.00011 -0.00034 0.00127 0.00102 + 100 5PZ -0.00019 0.00019 -0.00149 -0.00086 0.00136 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05957 + 2 2S -0.02021 0.28648 + 3 3S -0.02046 0.06993 0.04534 + 4 4S -0.00373 0.02678 0.00945 0.03006 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.36577 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.05162 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00068 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00016 -0.00034 0.00165 0.00000 + 25 2S -0.00016 0.00341 0.01321 -0.01808 0.00000 + 26 3S -0.00034 0.01321 0.01750 -0.00559 0.00000 + 27 4S 0.00165 -0.01808 -0.00559 -0.02455 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00013 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00119 0.02461 0.02088 0.00255 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00851 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00347 0.05644 0.03565 0.00884 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00016 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00038 -0.00242 0.00114 -0.00391 0.00000 + 37 8D 0 -0.00051 0.00510 0.00138 0.00007 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00295 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00017 0.00684 0.00155 0.00030 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00397 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00353 0.04736 0.00951 0.01327 0.00000 + 48 2S 0.00004 0.01095 -0.00235 0.00411 0.00000 + 49 3S -0.00003 0.00081 0.00008 0.00109 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00239 + 51 4PY -0.00084 0.00659 0.00079 0.00025 0.00000 + 52 4PZ -0.00012 0.00096 0.00027 0.00003 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00426 + 54 5PY -0.00010 0.00466 0.00083 0.00040 0.00000 + 55 5PZ 0.00013 -0.00002 -0.00055 0.00019 0.00000 + 56 4 H 1S -0.00353 0.04736 0.00951 0.01327 0.08818 + 57 2S 0.00004 0.01095 -0.00235 0.00411 0.03843 + 58 3S -0.00003 0.00081 0.00008 0.00109 0.00013 + 59 4PX -0.00063 0.00494 0.00059 0.00019 0.00142 + 60 4PY -0.00021 0.00165 0.00020 0.00006 0.00251 + 61 4PZ -0.00012 0.00096 0.00027 0.00003 0.00170 + 62 5PX -0.00008 0.00349 0.00062 0.00030 -0.00366 + 63 5PY -0.00003 0.00116 0.00021 0.00010 0.00122 + 64 5PZ 0.00013 -0.00002 -0.00055 0.00019 0.00108 + 65 5 H 1S -0.00353 0.04736 0.00951 0.01327 0.08818 + 66 2S 0.00004 0.01095 -0.00235 0.00411 0.03843 + 67 3S -0.00003 0.00081 0.00008 0.00109 0.00013 + 68 4PX -0.00063 0.00494 0.00059 0.00019 0.00142 + 69 4PY -0.00021 0.00165 0.00020 0.00006 0.00251 + 70 4PZ -0.00012 0.00096 0.00027 0.00003 0.00170 + 71 5PX -0.00008 0.00349 0.00062 0.00030 -0.00366 + 72 5PY -0.00003 0.00116 0.00021 0.00010 0.00122 + 73 5PZ 0.00013 -0.00002 -0.00055 0.00019 0.00108 + 74 6 H 1S 0.00000 -0.00036 -0.00071 -0.00785 0.00000 + 75 2S 0.00013 -0.00030 -0.00221 -0.00308 0.00000 + 76 3S 0.00007 -0.00046 -0.00031 -0.00090 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 -0.00001 0.00001 -0.00014 0.00000 + 79 4PZ 0.00000 0.00002 0.00018 -0.00007 0.00000 + 80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00030 + 81 5PY 0.00000 0.00023 0.00009 -0.00027 0.00000 + 82 5PZ 0.00020 -0.00221 -0.00159 -0.00066 0.00000 + 83 7 H 1S 0.00000 -0.00036 -0.00071 -0.00785 -0.00023 + 84 2S 0.00013 -0.00030 -0.00221 -0.00308 -0.00458 + 85 3S 0.00007 -0.00046 -0.00031 -0.00090 -0.00008 + 86 4PX 0.00000 -0.00001 0.00001 -0.00011 0.00000 + 87 4PY 0.00000 0.00000 0.00000 -0.00004 0.00000 + 88 4PZ 0.00000 0.00002 0.00018 -0.00007 -0.00002 + 89 5PX 0.00000 0.00017 0.00007 -0.00020 0.00049 + 90 5PY 0.00000 0.00006 0.00002 -0.00007 -0.00035 + 91 5PZ 0.00020 -0.00221 -0.00159 -0.00066 -0.00218 + 92 8 H 1S 0.00000 -0.00036 -0.00071 -0.00785 -0.00023 + 93 2S 0.00013 -0.00030 -0.00221 -0.00308 -0.00458 + 94 3S 0.00007 -0.00046 -0.00031 -0.00090 -0.00008 + 95 4PX 0.00000 -0.00001 0.00001 -0.00011 0.00000 + 96 4PY 0.00000 0.00000 0.00000 -0.00004 0.00000 + 97 4PZ 0.00000 0.00002 0.00018 -0.00007 -0.00002 + 98 5PX 0.00000 0.00017 0.00007 -0.00020 0.00049 + 99 5PY 0.00000 0.00006 0.00002 -0.00007 -0.00035 + 100 5PZ 0.00020 -0.00221 -0.00159 -0.00066 -0.00218 + 6 7 8 9 10 + 6 5PY 0.36577 + 7 5PZ 0.00000 0.35853 + 8 6PX 0.00000 0.00000 0.03106 + 9 6PY 0.05162 0.00000 0.00000 0.03106 + 10 6PZ 0.00000 0.10561 0.00000 0.00000 0.11749 + 11 7PX 0.00000 0.00000 0.00081 0.00000 0.00000 + 12 7PY 0.00068 0.00000 0.00000 0.00081 0.00000 + 13 7PZ 0.00000 0.00073 0.00000 0.00000 0.00019 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00119 0.00000 0.00000 -0.00347 + 25 2S 0.00000 0.02461 0.00000 0.00000 0.05644 + 26 3S 0.00000 0.02088 0.00000 0.00000 0.03565 + 27 4S 0.00000 0.00255 0.00000 0.00000 0.00884 + 28 5PX 0.00000 0.00000 0.00851 0.00000 0.00000 + 29 5PY 0.00013 0.00000 0.00000 0.00851 0.00000 + 30 5PZ 0.00000 0.07838 0.00000 0.00000 0.02852 + 31 6PX 0.00000 0.00000 0.01235 0.00000 0.00000 + 32 6PY 0.00851 0.00000 0.00000 0.01235 0.00000 + 33 6PZ 0.00000 0.02852 0.00000 0.00000 0.00957 + 34 7PX 0.00000 0.00000 0.00042 0.00000 0.00000 + 35 7PY 0.00016 0.00000 0.00000 0.00042 0.00000 + 36 7PZ 0.00000 -0.00082 0.00000 0.00000 -0.00303 + 37 8D 0 0.00000 0.00602 0.00000 0.00000 -0.00001 + 38 8D+1 0.00000 0.00000 0.00050 0.00000 0.00000 + 39 8D-1 0.00295 0.00000 0.00000 0.00050 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00012 + 43 9D+1 0.00000 0.00000 0.00242 0.00000 0.00000 + 44 9D-1 0.00397 0.00000 0.00000 0.00242 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.11757 0.01628 0.00000 0.04341 0.01342 + 48 2S 0.05124 0.00401 0.00000 0.02791 0.00530 + 49 3S 0.00017 0.00004 0.00000 0.00011 0.00012 + 50 4PX 0.00000 0.00000 0.00080 0.00000 0.00000 + 51 4PY 0.00444 0.00218 0.00000 -0.00007 0.00062 + 52 4PZ 0.00227 0.00069 0.00000 0.00028 0.00064 + 53 5PX 0.00000 0.00000 -0.00304 0.00000 0.00000 + 54 5PY -0.00183 0.00061 0.00000 -0.00240 0.00046 + 55 5PZ 0.00144 -0.00289 0.00000 0.00012 -0.00457 + 56 4 H 1S 0.02939 0.01628 0.03255 0.01085 0.01342 + 57 2S 0.01281 0.00401 0.02093 0.00698 0.00530 + 58 3S 0.00004 0.00004 0.00008 0.00003 0.00012 + 59 4PX 0.00251 0.00164 -0.00018 0.00033 0.00047 + 60 4PY 0.00039 0.00055 0.00033 0.00026 0.00016 + 61 4PZ 0.00057 0.00069 0.00021 0.00007 0.00064 + 62 5PX 0.00122 0.00046 -0.00279 0.00022 0.00035 + 63 5PY -0.00488 0.00015 0.00022 -0.00311 0.00012 + 64 5PZ 0.00036 -0.00289 0.00009 0.00003 -0.00457 + 65 5 H 1S 0.02939 0.01628 0.03255 0.01085 0.01342 + 66 2S 0.01281 0.00401 0.02093 0.00698 0.00530 + 67 3S 0.00004 0.00004 0.00008 0.00003 0.00012 + 68 4PX 0.00251 0.00164 -0.00018 0.00033 0.00047 + 69 4PY 0.00039 0.00055 0.00033 0.00026 0.00016 + 70 4PZ 0.00057 0.00069 0.00021 0.00007 0.00064 + 71 5PX 0.00122 0.00046 -0.00279 0.00022 0.00035 + 72 5PY -0.00488 0.00015 0.00022 -0.00311 0.00012 + 73 5PZ 0.00036 -0.00289 0.00009 0.00003 -0.00457 + 74 6 H 1S -0.00031 -0.00085 0.00000 0.00383 0.00154 + 75 2S -0.00610 -0.00413 0.00000 0.00027 -0.00641 + 76 3S -0.00011 -0.00003 0.00000 -0.00007 0.00003 + 77 4PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 78 4PY 0.00000 -0.00002 0.00000 -0.00001 0.00025 + 79 4PZ -0.00003 0.00021 0.00000 0.00009 0.00066 + 80 5PX 0.00000 0.00000 -0.00079 0.00000 0.00000 + 81 5PY 0.00030 -0.00031 0.00000 0.00030 0.00003 + 82 5PZ -0.00290 -0.00097 0.00000 -0.00147 -0.00082 + 83 7 H 1S -0.00008 -0.00085 0.00287 0.00096 0.00154 + 84 2S -0.00153 -0.00413 0.00020 0.00007 -0.00641 + 85 3S -0.00003 -0.00003 -0.00006 -0.00002 0.00003 + 86 4PX 0.00000 -0.00001 -0.00002 0.00003 0.00019 + 87 4PY 0.00000 0.00000 0.00003 0.00002 0.00006 + 88 4PZ -0.00001 0.00021 0.00006 0.00002 0.00066 + 89 5PX -0.00035 -0.00023 0.00018 -0.00015 0.00002 + 90 5PY 0.00020 -0.00008 -0.00015 -0.00037 0.00001 + 91 5PZ -0.00073 -0.00097 -0.00111 -0.00037 -0.00082 + 92 8 H 1S -0.00008 -0.00085 0.00287 0.00096 0.00154 + 93 2S -0.00153 -0.00413 0.00020 0.00007 -0.00641 + 94 3S -0.00003 -0.00003 -0.00006 -0.00002 0.00003 + 95 4PX 0.00000 -0.00001 -0.00002 0.00003 0.00019 + 96 4PY 0.00000 0.00000 0.00003 0.00002 0.00006 + 97 4PZ -0.00001 0.00021 0.00006 0.00002 0.00066 + 98 5PX -0.00035 -0.00023 0.00018 -0.00015 0.00002 + 99 5PY 0.00020 -0.00008 -0.00015 -0.00037 0.00001 + 100 5PZ -0.00073 -0.00097 -0.00111 -0.00037 -0.00082 + 11 12 13 14 15 + 11 7PX 0.00006 + 12 7PY 0.00000 0.00006 + 13 7PZ 0.00000 0.00000 0.00265 + 14 8D 0 0.00000 0.00000 0.00000 0.00245 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00144 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00044 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00007 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00038 -0.00051 0.00000 + 25 2S 0.00000 0.00000 -0.00242 0.00510 0.00000 + 26 3S 0.00000 0.00000 0.00114 0.00138 0.00000 + 27 4S 0.00000 0.00000 -0.00391 0.00007 0.00000 + 28 5PX 0.00016 0.00000 0.00000 0.00000 0.00295 + 29 5PY 0.00000 0.00016 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00082 0.00602 0.00000 + 31 6PX 0.00042 0.00000 0.00000 0.00000 0.00050 + 32 6PY 0.00000 0.00042 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00303 -0.00001 0.00000 + 34 7PX 0.00003 0.00000 0.00000 0.00000 0.00001 + 35 7PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00072 -0.00006 0.00000 + 37 8D 0 0.00000 0.00000 -0.00006 0.00029 0.00000 + 38 8D+1 0.00001 0.00000 0.00000 0.00000 -0.00052 + 39 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00021 -0.00001 0.00000 + 43 9D+1 0.00004 0.00000 0.00000 0.00000 -0.00003 + 44 9D-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00086 -0.00090 0.00089 0.00000 + 48 2S 0.00000 0.00113 -0.00009 0.00008 0.00000 + 49 3S 0.00000 0.00001 -0.00003 0.00000 0.00000 + 50 4PX 0.00001 0.00000 0.00000 0.00000 0.00009 + 51 4PY 0.00000 -0.00001 -0.00002 -0.00003 0.00000 + 52 4PZ 0.00000 0.00000 0.00007 -0.00011 0.00000 + 53 5PX -0.00010 0.00000 0.00000 0.00000 -0.00004 + 54 5PY 0.00000 -0.00016 -0.00002 -0.00002 0.00000 + 55 5PZ 0.00000 0.00000 0.00005 0.00011 0.00000 + 56 4 H 1S 0.00065 0.00022 -0.00090 0.00089 0.00274 + 57 2S 0.00085 0.00028 -0.00009 0.00008 0.00058 + 58 3S 0.00001 0.00000 -0.00003 0.00000 0.00000 + 59 4PX -0.00001 0.00000 -0.00001 -0.00002 0.00004 + 60 4PY 0.00000 0.00001 0.00000 -0.00001 0.00008 + 61 4PZ 0.00000 0.00000 0.00007 -0.00011 -0.00011 + 62 5PX -0.00015 0.00000 -0.00002 -0.00002 -0.00007 + 63 5PY 0.00000 -0.00012 -0.00001 -0.00001 0.00003 + 64 5PZ 0.00000 0.00000 0.00005 0.00011 -0.00024 + 65 5 H 1S 0.00065 0.00022 -0.00090 0.00089 0.00274 + 66 2S 0.00085 0.00028 -0.00009 0.00008 0.00058 + 67 3S 0.00001 0.00000 -0.00003 0.00000 0.00000 + 68 4PX -0.00001 0.00000 -0.00001 -0.00002 0.00004 + 69 4PY 0.00000 0.00001 0.00000 -0.00001 0.00008 + 70 4PZ 0.00000 0.00000 0.00007 -0.00011 -0.00011 + 71 5PX -0.00015 0.00000 -0.00002 -0.00002 -0.00007 + 72 5PY 0.00000 -0.00012 -0.00001 -0.00001 0.00003 + 73 5PZ 0.00000 0.00000 0.00005 0.00011 -0.00024 + 74 6 H 1S 0.00000 0.00013 -0.00270 0.00010 0.00000 + 75 2S 0.00000 -0.00010 -0.00135 -0.00011 0.00000 + 76 3S 0.00000 -0.00001 -0.00017 0.00000 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 78 4PY 0.00000 0.00000 -0.00004 0.00002 0.00000 + 79 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 + 80 5PX -0.00004 0.00000 0.00000 0.00000 -0.00004 + 81 5PY 0.00000 0.00005 -0.00006 0.00002 0.00000 + 82 5PZ 0.00000 -0.00004 0.00006 -0.00002 0.00000 + 83 7 H 1S 0.00010 0.00003 -0.00270 0.00010 0.00045 + 84 2S -0.00008 -0.00003 -0.00135 -0.00011 0.00079 + 85 3S -0.00001 0.00000 -0.00017 0.00000 0.00000 + 86 4PX 0.00000 0.00000 -0.00003 0.00002 0.00000 + 87 4PY 0.00000 0.00000 -0.00001 0.00001 0.00001 + 88 4PZ 0.00000 0.00000 0.00000 0.00003 0.00002 + 89 5PX 0.00003 0.00000 -0.00004 0.00001 -0.00008 + 90 5PY 0.00000 -0.00001 -0.00001 0.00000 0.00004 + 91 5PZ -0.00003 -0.00001 0.00006 -0.00002 0.00013 + 92 8 H 1S 0.00010 0.00003 -0.00270 0.00010 0.00045 + 93 2S -0.00008 -0.00003 -0.00135 -0.00011 0.00079 + 94 3S -0.00001 0.00000 -0.00017 0.00000 0.00000 + 95 4PX 0.00000 0.00000 -0.00003 0.00002 0.00000 + 96 4PY 0.00000 0.00000 -0.00001 0.00001 0.00001 + 97 4PZ 0.00000 0.00000 0.00000 0.00003 0.00002 + 98 5PX 0.00003 0.00000 -0.00004 0.00001 -0.00008 + 99 5PY 0.00000 -0.00001 -0.00001 0.00000 0.00004 + 100 5PZ -0.00003 -0.00001 0.00006 -0.00002 0.00013 + 16 17 18 19 20 + 16 8D-1 0.00144 + 17 8D+2 0.00000 0.00126 + 18 8D-2 0.00000 0.00000 0.00126 + 19 9D 0 0.00000 0.00000 0.00000 0.00065 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055 + 21 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00103 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00103 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.00017 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00684 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00155 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00030 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00397 + 29 5PY 0.00295 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00242 + 32 6PY 0.00050 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00012 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 35 7PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 39 8D-1 -0.00052 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00003 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00007 + 44 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 47 3 H 1S 0.00365 0.00574 0.00000 0.00021 0.00000 + 48 2S 0.00078 0.00096 0.00000 0.00002 0.00000 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 -0.00027 0.00000 -0.00003 + 51 4PY 0.00012 0.00005 0.00000 -0.00002 0.00000 + 52 4PZ -0.00015 0.00012 0.00000 -0.00001 0.00000 + 53 5PX 0.00000 0.00000 0.00016 0.00000 0.00009 + 54 5PY -0.00004 -0.00030 0.00000 0.00001 0.00000 + 55 5PZ -0.00032 0.00003 0.00000 0.00011 0.00000 + 56 4 H 1S 0.00091 0.00144 0.00431 0.00021 -0.00117 + 57 2S 0.00019 0.00024 0.00072 0.00002 -0.00024 + 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00008 -0.00009 0.00007 -0.00001 0.00001 + 60 4PY 0.00002 -0.00009 -0.00009 0.00000 -0.00001 + 61 4PZ -0.00004 0.00003 0.00009 -0.00001 0.00004 + 62 5PX 0.00003 -0.00011 -0.00008 0.00001 0.00002 + 63 5PY -0.00007 0.00015 -0.00011 0.00000 0.00001 + 64 5PZ -0.00008 0.00001 0.00003 0.00011 -0.00017 + 65 5 H 1S 0.00091 0.00144 0.00431 0.00021 -0.00117 + 66 2S 0.00019 0.00024 0.00072 0.00002 -0.00024 + 67 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 4PX 0.00008 -0.00009 0.00007 -0.00001 0.00001 + 69 4PY 0.00002 -0.00009 -0.00009 0.00000 -0.00001 + 70 4PZ -0.00004 0.00003 0.00009 -0.00001 0.00004 + 71 5PX 0.00003 -0.00011 -0.00008 0.00001 0.00002 + 72 5PY -0.00007 0.00015 -0.00011 0.00000 0.00001 + 73 5PZ -0.00008 0.00001 0.00003 0.00011 -0.00017 + 74 6 H 1S 0.00060 0.00004 0.00000 0.00161 0.00000 + 75 2S 0.00106 0.00014 0.00000 0.00026 0.00000 + 76 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 78 4PY 0.00001 0.00000 0.00000 0.00013 0.00000 + 79 4PZ 0.00003 0.00000 0.00000 0.00002 0.00000 + 80 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00021 + 81 5PY -0.00005 -0.00005 0.00000 0.00013 0.00000 + 82 5PZ 0.00017 0.00006 0.00000 0.00000 0.00000 + 83 7 H 1S 0.00015 0.00001 0.00003 0.00161 0.00186 + 84 2S 0.00026 0.00004 0.00011 0.00026 0.00113 + 85 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 86 4PX 0.00001 0.00000 0.00000 0.00010 -0.00001 + 87 4PY 0.00000 0.00000 0.00000 0.00003 0.00002 + 88 4PZ 0.00001 0.00000 0.00000 0.00002 0.00004 + 89 5PX 0.00004 -0.00003 -0.00001 0.00010 -0.00014 + 90 5PY -0.00008 0.00001 -0.00003 0.00003 0.00000 + 91 5PZ 0.00004 0.00002 0.00005 0.00000 -0.00002 + 92 8 H 1S 0.00015 0.00001 0.00003 0.00161 0.00186 + 93 2S 0.00026 0.00004 0.00011 0.00026 0.00113 + 94 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 95 4PX 0.00001 0.00000 0.00000 0.00010 -0.00001 + 96 4PY 0.00000 0.00000 0.00000 0.00003 0.00002 + 97 4PZ 0.00001 0.00000 0.00000 0.00002 0.00004 + 98 5PX 0.00004 -0.00003 -0.00001 0.00010 -0.00014 + 99 5PY -0.00008 0.00001 -0.00003 0.00003 0.00000 + 100 5PZ 0.00004 0.00002 0.00005 0.00000 -0.00002 + 21 22 23 24 25 + 21 9D-1 0.00055 + 22 9D+2 0.00000 0.00360 + 23 9D-2 0.00000 0.00000 0.00360 + 24 2 C 1S 0.00000 0.00000 0.00000 2.05957 + 25 2S 0.00000 0.00000 0.00000 -0.02021 0.28648 + 26 3S 0.00000 0.00000 0.00000 -0.02046 0.06993 + 27 4S 0.00000 0.00000 0.00000 -0.00373 0.02678 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00397 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00242 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00052 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.00052 0.00000 0.00000 + 47 3 H 1S -0.00156 -0.00948 0.00000 0.00000 -0.00036 + 48 2S -0.00032 -0.00404 0.00000 0.00013 -0.00030 + 49 3S 0.00000 -0.00001 0.00000 0.00007 -0.00046 + 50 4PX 0.00000 0.00000 0.00038 0.00000 0.00000 + 51 4PY 0.00000 0.00026 0.00000 0.00000 -0.00001 + 52 4PZ 0.00006 -0.00007 0.00000 0.00000 0.00002 + 53 5PX 0.00000 0.00000 -0.00075 0.00000 0.00000 + 54 5PY 0.00001 0.00133 0.00000 0.00000 0.00023 + 55 5PZ -0.00023 -0.00006 0.00000 0.00020 -0.00221 + 56 4 H 1S -0.00039 -0.00237 -0.00711 0.00000 -0.00036 + 57 2S -0.00008 -0.00101 -0.00303 0.00013 -0.00030 + 58 3S 0.00000 0.00000 -0.00001 0.00007 -0.00046 + 59 4PX -0.00001 0.00025 0.00004 0.00000 -0.00001 + 60 4PY -0.00001 0.00010 0.00025 0.00000 0.00000 + 61 4PZ 0.00001 -0.00002 -0.00005 0.00000 0.00002 + 62 5PX 0.00001 0.00035 0.00046 0.00000 0.00017 + 63 5PY 0.00006 -0.00058 0.00035 0.00000 0.00006 + 64 5PZ -0.00006 -0.00001 -0.00004 0.00020 -0.00221 + 65 5 H 1S -0.00039 -0.00237 -0.00711 0.00000 -0.00036 + 66 2S -0.00008 -0.00101 -0.00303 0.00013 -0.00030 + 67 3S 0.00000 0.00000 -0.00001 0.00007 -0.00046 + 68 4PX -0.00001 0.00025 0.00004 0.00000 -0.00001 + 69 4PY -0.00001 0.00010 0.00025 0.00000 0.00000 + 70 4PZ 0.00001 -0.00002 -0.00005 0.00000 0.00002 + 71 5PX 0.00001 0.00035 0.00046 0.00000 0.00017 + 72 5PY 0.00006 -0.00058 0.00035 0.00000 0.00006 + 73 5PZ -0.00006 -0.00001 -0.00004 0.00020 -0.00221 + 74 6 H 1S 0.00248 0.00014 0.00000 -0.00353 0.04736 + 75 2S 0.00151 -0.00053 0.00000 0.00004 0.01095 + 76 3S 0.00000 -0.00001 0.00000 -0.00003 0.00081 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 -0.00001 0.00000 -0.00084 0.00659 + 79 4PZ 0.00005 0.00000 0.00000 -0.00012 0.00096 + 80 5PX 0.00000 0.00000 0.00012 0.00000 0.00000 + 81 5PY -0.00011 0.00031 0.00000 -0.00010 0.00466 + 82 5PZ -0.00003 -0.00024 0.00000 0.00013 -0.00002 + 83 7 H 1S 0.00062 0.00003 0.00010 -0.00353 0.04736 + 84 2S 0.00038 -0.00013 -0.00040 0.00004 0.01095 + 85 3S 0.00000 0.00000 0.00000 -0.00003 0.00081 + 86 4PX 0.00002 -0.00001 0.00000 -0.00063 0.00494 + 87 4PY 0.00001 0.00000 -0.00001 -0.00021 0.00165 + 88 4PZ 0.00001 0.00000 0.00000 -0.00012 0.00096 + 89 5PX 0.00000 0.00018 0.00009 -0.00008 0.00349 + 90 5PY -0.00019 -0.00001 0.00018 -0.00003 0.00116 + 91 5PZ -0.00001 -0.00006 -0.00018 0.00013 -0.00002 + 92 8 H 1S 0.00062 0.00003 0.00010 -0.00353 0.04736 + 93 2S 0.00038 -0.00013 -0.00040 0.00004 0.01095 + 94 3S 0.00000 0.00000 0.00000 -0.00003 0.00081 + 95 4PX 0.00002 -0.00001 0.00000 -0.00063 0.00494 + 96 4PY 0.00001 0.00000 -0.00001 -0.00021 0.00165 + 97 4PZ 0.00001 0.00000 0.00000 -0.00012 0.00096 + 98 5PX 0.00000 0.00018 0.00009 -0.00008 0.00349 + 99 5PY -0.00019 -0.00001 0.00018 -0.00003 0.00116 + 100 5PZ -0.00001 -0.00006 -0.00018 0.00013 -0.00002 + 26 27 28 29 30 + 26 3S 0.04534 + 27 4S 0.00945 0.03006 + 28 5PX 0.00000 0.00000 0.36577 + 29 5PY 0.00000 0.00000 0.00000 0.36577 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.35853 + 31 6PX 0.00000 0.00000 0.05162 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.05162 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.10561 + 34 7PX 0.00000 0.00000 0.00068 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00068 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00073 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00071 -0.00785 0.00000 -0.00031 -0.00085 + 48 2S -0.00221 -0.00308 0.00000 -0.00610 -0.00413 + 49 3S -0.00031 -0.00090 0.00000 -0.00011 -0.00003 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00001 -0.00014 0.00000 0.00000 -0.00002 + 52 4PZ 0.00018 -0.00007 0.00000 -0.00003 0.00021 + 53 5PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 54 5PY 0.00009 -0.00027 0.00000 0.00030 -0.00031 + 55 5PZ -0.00159 -0.00066 0.00000 -0.00290 -0.00097 + 56 4 H 1S -0.00071 -0.00785 -0.00023 -0.00008 -0.00085 + 57 2S -0.00221 -0.00308 -0.00458 -0.00153 -0.00413 + 58 3S -0.00031 -0.00090 -0.00008 -0.00003 -0.00003 + 59 4PX 0.00001 -0.00011 0.00000 0.00000 -0.00001 + 60 4PY 0.00000 -0.00004 0.00000 0.00000 0.00000 + 61 4PZ 0.00018 -0.00007 -0.00002 -0.00001 0.00021 + 62 5PX 0.00007 -0.00020 0.00049 -0.00035 -0.00023 + 63 5PY 0.00002 -0.00007 -0.00035 0.00020 -0.00008 + 64 5PZ -0.00159 -0.00066 -0.00218 -0.00073 -0.00097 + 65 5 H 1S -0.00071 -0.00785 -0.00023 -0.00008 -0.00085 + 66 2S -0.00221 -0.00308 -0.00458 -0.00153 -0.00413 + 67 3S -0.00031 -0.00090 -0.00008 -0.00003 -0.00003 + 68 4PX 0.00001 -0.00011 0.00000 0.00000 -0.00001 + 69 4PY 0.00000 -0.00004 0.00000 0.00000 0.00000 + 70 4PZ 0.00018 -0.00007 -0.00002 -0.00001 0.00021 + 71 5PX 0.00007 -0.00020 0.00049 -0.00035 -0.00023 + 72 5PY 0.00002 -0.00007 -0.00035 0.00020 -0.00008 + 73 5PZ -0.00159 -0.00066 -0.00218 -0.00073 -0.00097 + 74 6 H 1S 0.00951 0.01327 0.00000 0.11757 0.01628 + 75 2S -0.00235 0.00411 0.00000 0.05124 0.00401 + 76 3S 0.00008 0.00109 0.00000 0.00017 0.00004 + 77 4PX 0.00000 0.00000 0.00239 0.00000 0.00000 + 78 4PY 0.00079 0.00025 0.00000 0.00444 0.00218 + 79 4PZ 0.00027 0.00003 0.00000 0.00227 0.00069 + 80 5PX 0.00000 0.00000 -0.00426 0.00000 0.00000 + 81 5PY 0.00083 0.00040 0.00000 -0.00183 0.00061 + 82 5PZ -0.00055 0.00019 0.00000 0.00144 -0.00289 + 83 7 H 1S 0.00951 0.01327 0.08818 0.02939 0.01628 + 84 2S -0.00235 0.00411 0.03843 0.01281 0.00401 + 85 3S 0.00008 0.00109 0.00013 0.00004 0.00004 + 86 4PX 0.00059 0.00019 0.00142 0.00251 0.00164 + 87 4PY 0.00020 0.00006 0.00251 0.00039 0.00055 + 88 4PZ 0.00027 0.00003 0.00170 0.00057 0.00069 + 89 5PX 0.00062 0.00030 -0.00366 0.00122 0.00046 + 90 5PY 0.00021 0.00010 0.00122 -0.00488 0.00015 + 91 5PZ -0.00055 0.00019 0.00108 0.00036 -0.00289 + 92 8 H 1S 0.00951 0.01327 0.08818 0.02939 0.01628 + 93 2S -0.00235 0.00411 0.03843 0.01281 0.00401 + 94 3S 0.00008 0.00109 0.00013 0.00004 0.00004 + 95 4PX 0.00059 0.00019 0.00142 0.00251 0.00164 + 96 4PY 0.00020 0.00006 0.00251 0.00039 0.00055 + 97 4PZ 0.00027 0.00003 0.00170 0.00057 0.00069 + 98 5PX 0.00062 0.00030 -0.00366 0.00122 0.00046 + 99 5PY 0.00021 0.00010 0.00122 -0.00488 0.00015 + 100 5PZ -0.00055 0.00019 0.00108 0.00036 -0.00289 + 31 32 33 34 35 + 31 6PX 0.03106 + 32 6PY 0.00000 0.03106 + 33 6PZ 0.00000 0.00000 0.11749 + 34 7PX 0.00081 0.00000 0.00000 0.00006 + 35 7PY 0.00000 0.00081 0.00000 0.00000 0.00006 + 36 7PZ 0.00000 0.00000 0.00019 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00383 0.00154 0.00000 0.00013 + 48 2S 0.00000 0.00027 -0.00641 0.00000 -0.00010 + 49 3S 0.00000 -0.00007 0.00003 0.00000 -0.00001 + 50 4PX 0.00006 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 -0.00001 0.00025 0.00000 0.00000 + 52 4PZ 0.00000 0.00009 0.00066 0.00000 0.00000 + 53 5PX -0.00079 0.00000 0.00000 -0.00004 0.00000 + 54 5PY 0.00000 0.00030 0.00003 0.00000 0.00005 + 55 5PZ 0.00000 -0.00147 -0.00082 0.00000 -0.00004 + 56 4 H 1S 0.00287 0.00096 0.00154 0.00010 0.00003 + 57 2S 0.00020 0.00007 -0.00641 -0.00008 -0.00003 + 58 3S -0.00006 -0.00002 0.00003 -0.00001 0.00000 + 59 4PX -0.00002 0.00003 0.00019 0.00000 0.00000 + 60 4PY 0.00003 0.00002 0.00006 0.00000 0.00000 + 61 4PZ 0.00006 0.00002 0.00066 0.00000 0.00000 + 62 5PX 0.00018 -0.00015 0.00002 0.00003 0.00000 + 63 5PY -0.00015 -0.00037 0.00001 0.00000 -0.00001 + 64 5PZ -0.00111 -0.00037 -0.00082 -0.00003 -0.00001 + 65 5 H 1S 0.00287 0.00096 0.00154 0.00010 0.00003 + 66 2S 0.00020 0.00007 -0.00641 -0.00008 -0.00003 + 67 3S -0.00006 -0.00002 0.00003 -0.00001 0.00000 + 68 4PX -0.00002 0.00003 0.00019 0.00000 0.00000 + 69 4PY 0.00003 0.00002 0.00006 0.00000 0.00000 + 70 4PZ 0.00006 0.00002 0.00066 0.00000 0.00000 + 71 5PX 0.00018 -0.00015 0.00002 0.00003 0.00000 + 72 5PY -0.00015 -0.00037 0.00001 0.00000 -0.00001 + 73 5PZ -0.00111 -0.00037 -0.00082 -0.00003 -0.00001 + 74 6 H 1S 0.00000 0.04341 0.01342 0.00000 0.00086 + 75 2S 0.00000 0.02791 0.00530 0.00000 0.00113 + 76 3S 0.00000 0.00011 0.00012 0.00000 0.00001 + 77 4PX 0.00080 0.00000 0.00000 0.00001 0.00000 + 78 4PY 0.00000 -0.00007 0.00062 0.00000 -0.00001 + 79 4PZ 0.00000 0.00028 0.00064 0.00000 0.00000 + 80 5PX -0.00304 0.00000 0.00000 -0.00010 0.00000 + 81 5PY 0.00000 -0.00240 0.00046 0.00000 -0.00016 + 82 5PZ 0.00000 0.00012 -0.00457 0.00000 0.00000 + 83 7 H 1S 0.03255 0.01085 0.01342 0.00065 0.00022 + 84 2S 0.02093 0.00698 0.00530 0.00085 0.00028 + 85 3S 0.00008 0.00003 0.00012 0.00001 0.00000 + 86 4PX -0.00018 0.00033 0.00047 -0.00001 0.00000 + 87 4PY 0.00033 0.00026 0.00016 0.00000 0.00001 + 88 4PZ 0.00021 0.00007 0.00064 0.00000 0.00000 + 89 5PX -0.00279 0.00022 0.00035 -0.00015 0.00000 + 90 5PY 0.00022 -0.00311 0.00012 0.00000 -0.00012 + 91 5PZ 0.00009 0.00003 -0.00457 0.00000 0.00000 + 92 8 H 1S 0.03255 0.01085 0.01342 0.00065 0.00022 + 93 2S 0.02093 0.00698 0.00530 0.00085 0.00028 + 94 3S 0.00008 0.00003 0.00012 0.00001 0.00000 + 95 4PX -0.00018 0.00033 0.00047 -0.00001 0.00000 + 96 4PY 0.00033 0.00026 0.00016 0.00000 0.00001 + 97 4PZ 0.00021 0.00007 0.00064 0.00000 0.00000 + 98 5PX -0.00279 0.00022 0.00035 -0.00015 0.00000 + 99 5PY 0.00022 -0.00311 0.00012 0.00000 -0.00012 + 100 5PZ 0.00009 0.00003 -0.00457 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00265 + 37 8D 0 0.00000 0.00245 + 38 8D+1 0.00000 0.00000 0.00144 + 39 8D-1 0.00000 0.00000 0.00000 0.00144 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00126 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00044 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00103 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00270 0.00010 0.00000 0.00060 0.00004 + 48 2S -0.00135 -0.00011 0.00000 0.00106 0.00014 + 49 3S -0.00017 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 51 4PY -0.00004 0.00002 0.00000 0.00001 0.00000 + 52 4PZ 0.00000 0.00003 0.00000 0.00003 0.00000 + 53 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 54 5PY -0.00006 0.00002 0.00000 -0.00005 -0.00005 + 55 5PZ 0.00006 -0.00002 0.00000 0.00017 0.00006 + 56 4 H 1S -0.00270 0.00010 0.00045 0.00015 0.00001 + 57 2S -0.00135 -0.00011 0.00079 0.00026 0.00004 + 58 3S -0.00017 0.00000 0.00000 0.00000 0.00000 + 59 4PX -0.00003 0.00002 0.00000 0.00001 0.00000 + 60 4PY -0.00001 0.00001 0.00001 0.00000 0.00000 + 61 4PZ 0.00000 0.00003 0.00002 0.00001 0.00000 + 62 5PX -0.00004 0.00001 -0.00008 0.00004 -0.00003 + 63 5PY -0.00001 0.00000 0.00004 -0.00008 0.00001 + 64 5PZ 0.00006 -0.00002 0.00013 0.00004 0.00002 + 65 5 H 1S -0.00270 0.00010 0.00045 0.00015 0.00001 + 66 2S -0.00135 -0.00011 0.00079 0.00026 0.00004 + 67 3S -0.00017 0.00000 0.00000 0.00000 0.00000 + 68 4PX -0.00003 0.00002 0.00000 0.00001 0.00000 + 69 4PY -0.00001 0.00001 0.00001 0.00000 0.00000 + 70 4PZ 0.00000 0.00003 0.00002 0.00001 0.00000 + 71 5PX -0.00004 0.00001 -0.00008 0.00004 -0.00003 + 72 5PY -0.00001 0.00000 0.00004 -0.00008 0.00001 + 73 5PZ 0.00006 -0.00002 0.00013 0.00004 0.00002 + 74 6 H 1S -0.00090 0.00089 0.00000 0.00365 0.00574 + 75 2S -0.00009 0.00008 0.00000 0.00078 0.00096 + 76 3S -0.00003 0.00000 0.00000 0.00000 0.00000 + 77 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 78 4PY -0.00002 -0.00003 0.00000 0.00012 0.00005 + 79 4PZ 0.00007 -0.00011 0.00000 -0.00015 0.00012 + 80 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 81 5PY -0.00002 -0.00002 0.00000 -0.00004 -0.00030 + 82 5PZ 0.00005 0.00011 0.00000 -0.00032 0.00003 + 83 7 H 1S -0.00090 0.00089 0.00274 0.00091 0.00144 + 84 2S -0.00009 0.00008 0.00058 0.00019 0.00024 + 85 3S -0.00003 0.00000 0.00000 0.00000 0.00000 + 86 4PX -0.00001 -0.00002 0.00004 0.00008 -0.00009 + 87 4PY 0.00000 -0.00001 0.00008 0.00002 -0.00009 + 88 4PZ 0.00007 -0.00011 -0.00011 -0.00004 0.00003 + 89 5PX -0.00002 -0.00002 -0.00007 0.00003 -0.00011 + 90 5PY -0.00001 -0.00001 0.00003 -0.00007 0.00015 + 91 5PZ 0.00005 0.00011 -0.00024 -0.00008 0.00001 + 92 8 H 1S -0.00090 0.00089 0.00274 0.00091 0.00144 + 93 2S -0.00009 0.00008 0.00058 0.00019 0.00024 + 94 3S -0.00003 0.00000 0.00000 0.00000 0.00000 + 95 4PX -0.00001 -0.00002 0.00004 0.00008 -0.00009 + 96 4PY 0.00000 -0.00001 0.00008 0.00002 -0.00009 + 97 4PZ 0.00007 -0.00011 -0.00011 -0.00004 0.00003 + 98 5PX -0.00002 -0.00002 -0.00007 0.00003 -0.00011 + 99 5PY -0.00001 -0.00001 0.00003 -0.00007 0.00015 + 100 5PZ 0.00005 0.00011 -0.00024 -0.00008 0.00001 + 41 42 43 44 45 + 41 8D-2 0.00126 + 42 9D 0 0.00000 0.00065 + 43 9D+1 0.00000 0.00000 0.00055 + 44 9D-1 0.00000 0.00000 0.00000 0.00055 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00360 + 46 9D-2 -0.00103 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00161 0.00000 0.00248 0.00014 + 48 2S 0.00000 0.00026 0.00000 0.00151 -0.00053 + 49 3S 0.00000 0.00001 0.00000 0.00000 -0.00001 + 50 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 51 4PY 0.00000 0.00013 0.00000 0.00000 -0.00001 + 52 4PZ 0.00000 0.00002 0.00000 0.00005 0.00000 + 53 5PX -0.00001 0.00000 -0.00021 0.00000 0.00000 + 54 5PY 0.00000 0.00013 0.00000 -0.00011 0.00031 + 55 5PZ 0.00000 0.00000 0.00000 -0.00003 -0.00024 + 56 4 H 1S 0.00003 0.00161 0.00186 0.00062 0.00003 + 57 2S 0.00011 0.00026 0.00113 0.00038 -0.00013 + 58 3S 0.00000 0.00001 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00010 -0.00001 0.00002 -0.00001 + 60 4PY 0.00000 0.00003 0.00002 0.00001 0.00000 + 61 4PZ 0.00000 0.00002 0.00004 0.00001 0.00000 + 62 5PX -0.00001 0.00010 -0.00014 0.00000 0.00018 + 63 5PY -0.00003 0.00003 0.00000 -0.00019 -0.00001 + 64 5PZ 0.00005 0.00000 -0.00002 -0.00001 -0.00006 + 65 5 H 1S 0.00003 0.00161 0.00186 0.00062 0.00003 + 66 2S 0.00011 0.00026 0.00113 0.00038 -0.00013 + 67 3S 0.00000 0.00001 0.00000 0.00000 0.00000 + 68 4PX 0.00000 0.00010 -0.00001 0.00002 -0.00001 + 69 4PY 0.00000 0.00003 0.00002 0.00001 0.00000 + 70 4PZ 0.00000 0.00002 0.00004 0.00001 0.00000 + 71 5PX -0.00001 0.00010 -0.00014 0.00000 0.00018 + 72 5PY -0.00003 0.00003 0.00000 -0.00019 -0.00001 + 73 5PZ 0.00005 0.00000 -0.00002 -0.00001 -0.00006 + 74 6 H 1S 0.00000 0.00021 0.00000 -0.00156 -0.00948 + 75 2S 0.00000 0.00002 0.00000 -0.00032 -0.00404 + 76 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 77 4PX -0.00027 0.00000 -0.00003 0.00000 0.00000 + 78 4PY 0.00000 -0.00002 0.00000 0.00000 0.00026 + 79 4PZ 0.00000 -0.00001 0.00000 0.00006 -0.00007 + 80 5PX 0.00016 0.00000 0.00009 0.00000 0.00000 + 81 5PY 0.00000 0.00001 0.00000 0.00001 0.00133 + 82 5PZ 0.00000 0.00011 0.00000 -0.00023 -0.00006 + 83 7 H 1S 0.00431 0.00021 -0.00117 -0.00039 -0.00237 + 84 2S 0.00072 0.00002 -0.00024 -0.00008 -0.00101 + 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PX 0.00007 -0.00001 0.00001 -0.00001 0.00025 + 87 4PY -0.00009 0.00000 -0.00001 -0.00001 0.00010 + 88 4PZ 0.00009 -0.00001 0.00004 0.00001 -0.00002 + 89 5PX -0.00008 0.00001 0.00002 0.00001 0.00035 + 90 5PY -0.00011 0.00000 0.00001 0.00006 -0.00058 + 91 5PZ 0.00003 0.00011 -0.00017 -0.00006 -0.00001 + 92 8 H 1S 0.00431 0.00021 -0.00117 -0.00039 -0.00237 + 93 2S 0.00072 0.00002 -0.00024 -0.00008 -0.00101 + 94 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 4PX 0.00007 -0.00001 0.00001 -0.00001 0.00025 + 96 4PY -0.00009 0.00000 -0.00001 -0.00001 0.00010 + 97 4PZ 0.00009 -0.00001 0.00004 0.00001 -0.00002 + 98 5PX -0.00008 0.00001 0.00002 0.00001 0.00035 + 99 5PY -0.00011 0.00000 0.00001 0.00006 -0.00058 + 100 5PZ 0.00003 0.00011 -0.00017 -0.00006 -0.00001 + 46 47 48 49 50 + 46 9D-2 0.00360 + 47 3 H 1S 0.00000 0.39289 + 48 2S 0.00000 0.18376 0.23535 + 49 3S 0.00000 0.00226 0.00426 0.00022 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00033 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00012 0.00000 0.00000 0.00000 -0.00019 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00010 -0.00218 -0.02106 -0.00001 0.00034 + 57 2S -0.00040 -0.02106 -0.05163 -0.00111 0.00053 + 58 3S 0.00000 -0.00001 -0.00111 0.00000 0.00000 + 59 4PX 0.00000 0.00004 -0.00038 0.00000 0.00000 + 60 4PY -0.00001 0.00072 0.00068 0.00001 0.00002 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00009 -0.00106 -0.00289 -0.00003 -0.00004 + 63 5PY 0.00018 -0.00538 -0.00710 -0.00005 0.00005 + 64 5PZ -0.00018 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00010 -0.00218 -0.02106 -0.00001 0.00034 + 66 2S -0.00040 -0.02106 -0.05163 -0.00111 0.00053 + 67 3S 0.00000 -0.00001 -0.00111 0.00000 0.00000 + 68 4PX 0.00000 0.00004 -0.00038 0.00000 0.00000 + 69 4PY -0.00001 0.00072 0.00068 0.00001 0.00002 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 5PX 0.00009 -0.00106 -0.00289 -0.00003 -0.00004 + 72 5PY 0.00018 -0.00538 -0.00710 -0.00005 0.00005 + 73 5PZ -0.00018 0.00000 0.00000 0.00000 0.00000 + 74 6 H 1S 0.00000 0.00002 0.00320 0.00047 0.00000 + 75 2S 0.00000 0.00320 0.02136 0.00170 0.00000 + 76 3S 0.00000 0.00047 0.00170 0.00007 0.00000 + 77 4PX 0.00038 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 0.00008 0.00000 0.00000 + 79 4PZ 0.00000 0.00000 0.00007 0.00000 0.00000 + 80 5PX -0.00075 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00000 0.00108 0.00459 0.00013 0.00000 + 82 5PZ 0.00000 0.00093 0.00375 0.00008 0.00000 + 83 7 H 1S -0.00711 -0.00008 -0.00337 -0.00052 0.00000 + 84 2S -0.00303 -0.00337 -0.01810 -0.00103 -0.00008 + 85 3S -0.00001 -0.00052 -0.00103 -0.00008 0.00000 + 86 4PX 0.00004 0.00000 -0.00005 0.00000 0.00000 + 87 4PY 0.00025 0.00000 -0.00003 0.00000 0.00000 + 88 4PZ -0.00005 -0.00001 -0.00017 -0.00001 0.00000 + 89 5PX 0.00046 -0.00061 -0.00152 -0.00003 0.00001 + 90 5PY 0.00035 0.00012 0.00061 0.00002 0.00000 + 91 5PZ -0.00004 -0.00206 -0.00366 -0.00007 -0.00004 + 92 8 H 1S -0.00711 -0.00008 -0.00337 -0.00052 0.00000 + 93 2S -0.00303 -0.00337 -0.01810 -0.00103 -0.00008 + 94 3S -0.00001 -0.00052 -0.00103 -0.00008 0.00000 + 95 4PX 0.00004 0.00000 -0.00005 0.00000 0.00000 + 96 4PY 0.00025 0.00000 -0.00003 0.00000 0.00000 + 97 4PZ -0.00005 -0.00001 -0.00017 -0.00001 0.00000 + 98 5PX 0.00046 -0.00061 -0.00152 -0.00003 0.00001 + 99 5PY 0.00035 0.00012 0.00061 0.00002 0.00000 + 100 5PZ -0.00004 -0.00206 -0.00366 -0.00007 -0.00004 + 51 52 53 54 55 + 51 4PY 0.00189 + 52 4PZ 0.00000 0.00054 + 53 5PX 0.00000 0.00000 0.00057 + 54 5PY 0.00099 0.00000 0.00000 0.00643 + 55 5PZ 0.00000 0.00018 0.00000 0.00000 0.00272 + 56 4 H 1S 0.00042 0.00000 -0.00216 -0.00428 0.00000 + 57 2S -0.00023 0.00000 -0.00210 -0.00789 0.00000 + 58 3S 0.00001 0.00000 -0.00001 -0.00006 0.00000 + 59 4PX 0.00005 0.00000 0.00001 -0.00007 0.00000 + 60 4PY 0.00008 0.00000 -0.00006 0.00011 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 62 5PX 0.00003 0.00000 0.00028 -0.00054 0.00000 + 63 5PY -0.00005 0.00000 -0.00008 -0.00018 0.00000 + 64 5PZ 0.00000 -0.00005 0.00000 0.00000 -0.00032 + 65 5 H 1S 0.00042 0.00000 -0.00216 -0.00428 0.00000 + 66 2S -0.00023 0.00000 -0.00210 -0.00789 0.00000 + 67 3S 0.00001 0.00000 -0.00001 -0.00006 0.00000 + 68 4PX 0.00005 0.00000 0.00001 -0.00007 0.00000 + 69 4PY 0.00008 0.00000 -0.00006 0.00011 0.00000 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 71 5PX 0.00003 0.00000 0.00028 -0.00054 0.00000 + 72 5PY -0.00005 0.00000 -0.00008 -0.00018 0.00000 + 73 5PZ 0.00000 -0.00005 0.00000 0.00000 -0.00032 + 74 6 H 1S 0.00000 0.00000 0.00000 0.00108 0.00093 + 75 2S 0.00008 0.00007 0.00000 0.00459 0.00375 + 76 3S 0.00000 0.00000 0.00000 0.00013 0.00008 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 0.00000 0.00002 0.00002 + 79 4PZ 0.00000 0.00000 0.00000 0.00003 0.00001 + 80 5PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 81 5PY 0.00002 0.00003 0.00000 0.00057 0.00077 + 82 5PZ 0.00002 0.00001 0.00000 0.00077 0.00033 + 83 7 H 1S 0.00000 -0.00001 -0.00013 -0.00036 -0.00206 + 84 2S -0.00001 -0.00017 0.00015 -0.00106 -0.00366 + 85 3S 0.00000 -0.00001 0.00001 -0.00002 -0.00007 + 86 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00006 + 87 4PY 0.00000 0.00000 0.00000 0.00001 -0.00001 + 88 4PZ 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 89 5PX 0.00000 -0.00002 -0.00004 -0.00009 -0.00028 + 90 5PY 0.00000 0.00001 -0.00002 -0.00029 0.00019 + 91 5PZ -0.00002 -0.00008 0.00014 -0.00023 -0.00029 + 92 8 H 1S 0.00000 -0.00001 -0.00013 -0.00036 -0.00206 + 93 2S -0.00001 -0.00017 0.00015 -0.00106 -0.00366 + 94 3S 0.00000 -0.00001 0.00001 -0.00002 -0.00007 + 95 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00006 + 96 4PY 0.00000 0.00000 0.00000 0.00001 -0.00001 + 97 4PZ 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 98 5PX 0.00000 -0.00002 -0.00004 -0.00009 -0.00028 + 99 5PY 0.00000 0.00001 -0.00002 -0.00029 0.00019 + 100 5PZ -0.00002 -0.00008 0.00014 -0.00023 -0.00029 + 56 57 58 59 60 + 56 4 H 1S 0.39289 + 57 2S 0.18376 0.23535 + 58 3S 0.00226 0.00426 0.00022 + 59 4PX 0.00000 0.00000 0.00000 0.00150 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00072 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00070 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00011 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00218 -0.02106 -0.00001 0.00076 0.00000 + 66 2S -0.02106 -0.05163 -0.00111 0.00030 0.00000 + 67 3S -0.00001 -0.00111 0.00000 0.00001 0.00000 + 68 4PX 0.00076 0.00030 0.00001 0.00015 0.00000 + 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 5PX -0.00643 -0.00999 -0.00008 0.00005 0.00000 + 72 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 6 H 1S -0.00008 -0.00337 -0.00052 0.00000 0.00000 + 75 2S -0.00337 -0.01810 -0.00103 -0.00005 -0.00003 + 76 3S -0.00052 -0.00103 -0.00008 0.00000 0.00000 + 77 4PX 0.00000 -0.00008 0.00000 0.00000 0.00000 + 78 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 79 4PZ -0.00001 -0.00017 -0.00001 0.00000 0.00000 + 80 5PX -0.00013 0.00015 0.00001 0.00000 0.00000 + 81 5PY -0.00036 -0.00106 -0.00002 -0.00001 0.00001 + 82 5PZ -0.00206 -0.00366 -0.00007 -0.00006 -0.00001 + 83 7 H 1S -0.00008 -0.00337 -0.00052 0.00000 0.00000 + 84 2S -0.00337 -0.01810 -0.00103 0.00000 -0.00009 + 85 3S -0.00052 -0.00103 -0.00008 0.00000 0.00000 + 86 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PY 0.00000 -0.00009 0.00000 0.00000 0.00000 + 88 4PZ -0.00001 -0.00017 -0.00001 0.00000 0.00000 + 89 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 90 5PY -0.00049 -0.00091 -0.00001 0.00000 0.00000 + 91 5PZ -0.00206 -0.00366 -0.00007 0.00000 -0.00006 + 92 8 H 1S 0.00002 0.00320 0.00047 0.00000 0.00000 + 93 2S 0.00320 0.02136 0.00170 0.00006 0.00002 + 94 3S 0.00047 0.00170 0.00007 0.00000 0.00000 + 95 4PX 0.00000 0.00006 0.00000 0.00000 0.00000 + 96 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 + 97 4PZ 0.00000 0.00007 0.00000 0.00000 0.00000 + 98 5PX 0.00081 0.00344 0.00010 0.00001 0.00001 + 99 5PY 0.00027 0.00115 0.00003 0.00001 0.00000 + 100 5PZ 0.00093 0.00375 0.00008 0.00001 0.00000 + 61 62 63 64 65 + 61 4PZ 0.00054 + 62 5PX 0.00000 0.00497 + 63 5PY 0.00000 0.00000 0.00203 + 64 5PZ 0.00018 0.00000 0.00000 0.00272 + 65 5 H 1S 0.00000 -0.00643 0.00000 0.00000 0.39289 + 66 2S 0.00000 -0.00999 0.00000 0.00000 0.18376 + 67 3S 0.00000 -0.00008 0.00000 0.00000 0.00226 + 68 4PX 0.00000 0.00005 0.00000 0.00000 0.00000 + 69 4PY 0.00000 0.00000 -0.00005 0.00000 0.00000 + 70 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 71 5PX 0.00000 -0.00072 0.00000 0.00000 0.00000 + 72 5PY 0.00000 0.00000 0.00020 0.00000 0.00000 + 73 5PZ -0.00005 0.00000 0.00000 -0.00032 0.00000 + 74 6 H 1S -0.00001 -0.00061 0.00012 -0.00206 -0.00008 + 75 2S -0.00017 -0.00152 0.00061 -0.00366 -0.00337 + 76 3S -0.00001 -0.00003 0.00002 -0.00007 -0.00052 + 77 4PX 0.00000 0.00001 0.00000 -0.00004 0.00000 + 78 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 79 4PZ 0.00000 -0.00002 0.00001 -0.00008 -0.00001 + 80 5PX 0.00000 -0.00004 -0.00002 0.00014 -0.00013 + 81 5PY -0.00002 -0.00009 -0.00029 -0.00023 -0.00036 + 82 5PZ -0.00008 -0.00028 0.00019 -0.00029 -0.00206 + 83 7 H 1S -0.00001 0.00000 -0.00049 -0.00206 0.00002 + 84 2S -0.00017 0.00000 -0.00091 -0.00366 0.00320 + 85 3S -0.00001 0.00000 -0.00001 -0.00007 0.00047 + 86 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 87 4PY 0.00000 0.00000 0.00000 -0.00006 0.00000 + 88 4PZ 0.00000 0.00000 -0.00002 -0.00008 0.00000 + 89 5PX 0.00000 -0.00047 0.00000 0.00000 0.00081 + 90 5PY -0.00002 0.00000 0.00003 -0.00009 0.00027 + 91 5PZ -0.00008 0.00000 -0.00009 -0.00029 0.00093 + 92 8 H 1S 0.00000 0.00081 0.00027 0.00093 -0.00008 + 93 2S 0.00007 0.00344 0.00115 0.00375 -0.00337 + 94 3S 0.00000 0.00010 0.00003 0.00008 -0.00052 + 95 4PX 0.00000 0.00001 0.00001 0.00001 0.00000 + 96 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 97 4PZ 0.00000 0.00002 0.00001 0.00001 -0.00001 + 98 5PX 0.00002 0.00022 0.00022 0.00058 0.00000 + 99 5PY 0.00001 0.00022 -0.00005 0.00019 -0.00049 + 100 5PZ 0.00001 0.00058 0.00019 0.00033 -0.00206 + 66 67 68 69 70 + 66 2S 0.23535 + 67 3S 0.00426 0.00022 + 68 4PX 0.00000 0.00000 0.00150 + 69 4PY 0.00000 0.00000 0.00000 0.00072 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00054 + 71 5PX 0.00000 0.00000 0.00070 0.00000 0.00000 + 72 5PY 0.00000 0.00000 0.00000 0.00011 0.00000 + 73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00018 + 74 6 H 1S -0.00337 -0.00052 0.00000 0.00000 -0.00001 + 75 2S -0.01810 -0.00103 -0.00005 -0.00003 -0.00017 + 76 3S -0.00103 -0.00008 0.00000 0.00000 -0.00001 + 77 4PX -0.00008 0.00000 0.00000 0.00000 0.00000 + 78 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 79 4PZ -0.00017 -0.00001 0.00000 0.00000 0.00000 + 80 5PX 0.00015 0.00001 0.00000 0.00000 0.00000 + 81 5PY -0.00106 -0.00002 -0.00001 0.00001 -0.00002 + 82 5PZ -0.00366 -0.00007 -0.00006 -0.00001 -0.00008 + 83 7 H 1S 0.00320 0.00047 0.00000 0.00000 0.00000 + 84 2S 0.02136 0.00170 0.00006 0.00002 0.00007 + 85 3S 0.00170 0.00007 0.00000 0.00000 0.00000 + 86 4PX 0.00006 0.00000 0.00000 0.00000 0.00000 + 87 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 + 88 4PZ 0.00007 0.00000 0.00000 0.00000 0.00000 + 89 5PX 0.00344 0.00010 0.00001 0.00001 0.00002 + 90 5PY 0.00115 0.00003 0.00001 0.00000 0.00001 + 91 5PZ 0.00375 0.00008 0.00001 0.00000 0.00001 + 92 8 H 1S -0.00337 -0.00052 0.00000 0.00000 -0.00001 + 93 2S -0.01810 -0.00103 0.00000 -0.00009 -0.00017 + 94 3S -0.00103 -0.00008 0.00000 0.00000 -0.00001 + 95 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 4PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 97 4PZ -0.00017 -0.00001 0.00000 0.00000 0.00000 + 98 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 99 5PY -0.00091 -0.00001 0.00000 0.00000 -0.00002 + 100 5PZ -0.00366 -0.00007 0.00000 -0.00006 -0.00008 + 71 72 73 74 75 + 71 5PX 0.00497 + 72 5PY 0.00000 0.00203 + 73 5PZ 0.00000 0.00000 0.00272 + 74 6 H 1S -0.00061 0.00012 -0.00206 0.39289 + 75 2S -0.00152 0.00061 -0.00366 0.18376 0.23535 + 76 3S -0.00003 0.00002 -0.00007 0.00226 0.00426 + 77 4PX 0.00001 0.00000 -0.00004 0.00000 0.00000 + 78 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 79 4PZ -0.00002 0.00001 -0.00008 0.00000 0.00000 + 80 5PX -0.00004 -0.00002 0.00014 0.00000 0.00000 + 81 5PY -0.00009 -0.00029 -0.00023 0.00000 0.00000 + 82 5PZ -0.00028 0.00019 -0.00029 0.00000 0.00000 + 83 7 H 1S 0.00081 0.00027 0.00093 -0.00218 -0.02106 + 84 2S 0.00344 0.00115 0.00375 -0.02106 -0.05163 + 85 3S 0.00010 0.00003 0.00008 -0.00001 -0.00111 + 86 4PX 0.00001 0.00001 0.00001 0.00004 -0.00038 + 87 4PY 0.00001 0.00000 0.00000 0.00072 0.00068 + 88 4PZ 0.00002 0.00001 0.00001 0.00000 0.00000 + 89 5PX 0.00022 0.00022 0.00058 -0.00106 -0.00289 + 90 5PY 0.00022 -0.00005 0.00019 -0.00538 -0.00710 + 91 5PZ 0.00058 0.00019 0.00033 0.00000 0.00000 + 92 8 H 1S 0.00000 -0.00049 -0.00206 -0.00218 -0.02106 + 93 2S 0.00000 -0.00091 -0.00366 -0.02106 -0.05163 + 94 3S 0.00000 -0.00001 -0.00007 -0.00001 -0.00111 + 95 4PX 0.00001 0.00000 0.00000 0.00004 -0.00038 + 96 4PY 0.00000 0.00000 -0.00006 0.00072 0.00068 + 97 4PZ 0.00000 -0.00002 -0.00008 0.00000 0.00000 + 98 5PX -0.00047 0.00000 0.00000 -0.00106 -0.00289 + 99 5PY 0.00000 0.00003 -0.00009 -0.00538 -0.00710 + 100 5PZ 0.00000 -0.00009 -0.00029 0.00000 0.00000 + 76 77 78 79 80 + 76 3S 0.00022 + 77 4PX 0.00000 0.00033 + 78 4PY 0.00000 0.00000 0.00189 + 79 4PZ 0.00000 0.00000 0.00000 0.00054 + 80 5PX 0.00000 -0.00019 0.00000 0.00000 0.00057 + 81 5PY 0.00000 0.00000 0.00099 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 0.00000 0.00018 0.00000 + 83 7 H 1S -0.00001 0.00034 0.00042 0.00000 -0.00216 + 84 2S -0.00111 0.00053 -0.00023 0.00000 -0.00210 + 85 3S 0.00000 0.00000 0.00001 0.00000 -0.00001 + 86 4PX 0.00000 0.00000 0.00005 0.00000 0.00001 + 87 4PY 0.00001 0.00002 0.00008 0.00000 -0.00006 + 88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 5PX -0.00003 -0.00004 0.00003 0.00000 0.00028 + 90 5PY -0.00005 0.00005 -0.00005 0.00000 -0.00008 + 91 5PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 92 8 H 1S -0.00001 0.00034 0.00042 0.00000 -0.00216 + 93 2S -0.00111 0.00053 -0.00023 0.00000 -0.00210 + 94 3S 0.00000 0.00000 0.00001 0.00000 -0.00001 + 95 4PX 0.00000 0.00000 0.00005 0.00000 0.00001 + 96 4PY 0.00001 0.00002 0.00008 0.00000 -0.00006 + 97 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 5PX -0.00003 -0.00004 0.00003 0.00000 0.00028 + 99 5PY -0.00005 0.00005 -0.00005 0.00000 -0.00008 + 100 5PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 81 82 83 84 85 + 81 5PY 0.00643 + 82 5PZ 0.00000 0.00272 + 83 7 H 1S -0.00428 0.00000 0.39289 + 84 2S -0.00789 0.00000 0.18376 0.23535 + 85 3S -0.00006 0.00000 0.00226 0.00426 0.00022 + 86 4PX -0.00007 0.00000 0.00000 0.00000 0.00000 + 87 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 88 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 + 89 5PX -0.00054 0.00000 0.00000 0.00000 0.00000 + 90 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 91 5PZ 0.00000 -0.00032 0.00000 0.00000 0.00000 + 92 8 H 1S -0.00428 0.00000 -0.00218 -0.02106 -0.00001 + 93 2S -0.00789 0.00000 -0.02106 -0.05163 -0.00111 + 94 3S -0.00006 0.00000 -0.00001 -0.00111 0.00000 + 95 4PX -0.00007 0.00000 0.00076 0.00030 0.00001 + 96 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 97 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 + 98 5PX -0.00054 0.00000 -0.00643 -0.00999 -0.00008 + 99 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 100 5PZ 0.00000 -0.00032 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 4PX 0.00150 + 87 4PY 0.00000 0.00072 + 88 4PZ 0.00000 0.00000 0.00054 + 89 5PX 0.00070 0.00000 0.00000 0.00497 + 90 5PY 0.00000 0.00011 0.00000 0.00000 0.00203 + 91 5PZ 0.00000 0.00000 0.00018 0.00000 0.00000 + 92 8 H 1S 0.00076 0.00000 0.00000 -0.00643 0.00000 + 93 2S 0.00030 0.00000 0.00000 -0.00999 0.00000 + 94 3S 0.00001 0.00000 0.00000 -0.00008 0.00000 + 95 4PX 0.00015 0.00000 0.00000 0.00005 0.00000 + 96 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 97 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 5PX 0.00005 0.00000 0.00000 -0.00072 0.00000 + 99 5PY 0.00000 -0.00005 0.00000 0.00000 0.00020 + 100 5PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 91 92 93 94 95 + 91 5PZ 0.00272 + 92 8 H 1S 0.00000 0.39289 + 93 2S 0.00000 0.18376 0.23535 + 94 3S 0.00000 0.00226 0.00426 0.00022 + 95 4PX 0.00000 0.00000 0.00000 0.00000 0.00150 + 96 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 + 98 5PX 0.00000 0.00000 0.00000 0.00000 0.00070 + 99 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 5PZ -0.00032 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 4PY 0.00072 + 97 4PZ 0.00000 0.00054 + 98 5PX 0.00000 0.00000 0.00497 + 99 5PY 0.00011 0.00000 0.00000 0.00203 + 100 5PZ 0.00000 0.00018 0.00000 0.00000 0.00272 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99922 0.99961 0.99961 0.00000 + 2 2S 0.65662 0.32831 0.32831 0.00000 + 3 3S 0.20175 0.10088 0.10088 0.00000 + 4 4S 0.04297 0.02148 0.02148 0.00000 + 5 5PX 0.67974 0.33987 0.33987 0.00000 + 6 5PY 0.67974 0.33987 0.33987 0.00000 + 7 5PZ 0.66831 0.33416 0.33416 0.00000 + 8 6PX 0.21166 0.10583 0.10583 0.00000 + 9 6PY 0.21166 0.10583 0.10583 0.00000 + 10 6PZ 0.38976 0.19488 0.19488 0.00000 + 11 7PX 0.00480 0.00240 0.00240 0.00000 + 12 7PY 0.00480 0.00240 0.00240 0.00000 + 13 7PZ -0.02022 -0.01011 -0.01011 0.00000 + 14 8D 0 0.01805 0.00902 0.00902 0.00000 + 15 8D+1 0.01326 0.00663 0.00663 0.00000 + 16 8D-1 0.01326 0.00663 0.00663 0.00000 + 17 8D+2 0.01029 0.00515 0.00515 0.00000 + 18 8D-2 0.01029 0.00515 0.00515 0.00000 + 19 9D 0 0.01699 0.00849 0.00849 0.00000 + 20 9D+1 0.00974 0.00487 0.00487 0.00000 + 21 9D-1 0.00974 0.00487 0.00487 0.00000 + 22 9D+2 -0.01694 -0.00847 -0.00847 0.00000 + 23 9D-2 -0.01694 -0.00847 -0.00847 0.00000 + 24 2 C 1S 1.99922 0.99961 0.99961 0.00000 + 25 2S 0.65662 0.32831 0.32831 0.00000 + 26 3S 0.20175 0.10088 0.10088 0.00000 + 27 4S 0.04297 0.02148 0.02148 0.00000 + 28 5PX 0.67974 0.33987 0.33987 0.00000 + 29 5PY 0.67974 0.33987 0.33987 0.00000 + 30 5PZ 0.66831 0.33416 0.33416 0.00000 + 31 6PX 0.21166 0.10583 0.10583 0.00000 + 32 6PY 0.21166 0.10583 0.10583 0.00000 + 33 6PZ 0.38976 0.19488 0.19488 0.00000 + 34 7PX 0.00480 0.00240 0.00240 0.00000 + 35 7PY 0.00480 0.00240 0.00240 0.00000 + 36 7PZ -0.02022 -0.01011 -0.01011 0.00000 + 37 8D 0 0.01805 0.00902 0.00902 0.00000 + 38 8D+1 0.01326 0.00663 0.00663 0.00000 + 39 8D-1 0.01326 0.00663 0.00663 0.00000 + 40 8D+2 0.01029 0.00515 0.00515 0.00000 + 41 8D-2 0.01029 0.00515 0.00515 0.00000 + 42 9D 0 0.01699 0.00849 0.00849 0.00000 + 43 9D+1 0.00974 0.00487 0.00487 0.00000 + 44 9D-1 0.00974 0.00487 0.00487 0.00000 + 45 9D+2 -0.01694 -0.00847 -0.00847 0.00000 + 46 9D-2 -0.01694 -0.00847 -0.00847 0.00000 + 47 3 H 1S 0.76809 0.38404 0.38404 0.00000 + 48 2S 0.31525 0.15762 0.15762 0.00000 + 49 3S 0.00378 0.00189 0.00189 0.00000 + 50 4PX 0.00520 0.00260 0.00260 0.00000 + 51 4PY 0.01806 0.00903 0.00903 0.00000 + 52 4PZ 0.00630 0.00315 0.00315 0.00000 + 53 5PX -0.01678 -0.00839 -0.00839 0.00000 + 54 5PY -0.01131 -0.00565 -0.00565 0.00000 + 55 5PZ -0.02144 -0.01072 -0.01072 0.00000 + 56 4 H 1S 0.76809 0.38404 0.38404 0.00000 + 57 2S 0.31525 0.15762 0.15762 0.00000 + 58 3S 0.00378 0.00189 0.00189 0.00000 + 59 4PX 0.01485 0.00742 0.00742 0.00000 + 60 4PY 0.00842 0.00421 0.00421 0.00000 + 61 4PZ 0.00630 0.00315 0.00315 0.00000 + 62 5PX -0.01268 -0.00634 -0.00634 0.00000 + 63 5PY -0.01542 -0.00771 -0.00771 0.00000 + 64 5PZ -0.02144 -0.01072 -0.01072 0.00000 + 65 5 H 1S 0.76809 0.38404 0.38404 0.00000 + 66 2S 0.31525 0.15762 0.15762 0.00000 + 67 3S 0.00378 0.00189 0.00189 0.00000 + 68 4PX 0.01485 0.00742 0.00742 0.00000 + 69 4PY 0.00842 0.00421 0.00421 0.00000 + 70 4PZ 0.00630 0.00315 0.00315 0.00000 + 71 5PX -0.01268 -0.00634 -0.00634 0.00000 + 72 5PY -0.01542 -0.00771 -0.00771 0.00000 + 73 5PZ -0.02144 -0.01072 -0.01072 0.00000 + 74 6 H 1S 0.76809 0.38404 0.38404 0.00000 + 75 2S 0.31525 0.15762 0.15762 0.00000 + 76 3S 0.00378 0.00189 0.00189 0.00000 + 77 4PX 0.00520 0.00260 0.00260 0.00000 + 78 4PY 0.01806 0.00903 0.00903 0.00000 + 79 4PZ 0.00630 0.00315 0.00315 0.00000 + 80 5PX -0.01678 -0.00839 -0.00839 0.00000 + 81 5PY -0.01131 -0.00565 -0.00565 0.00000 + 82 5PZ -0.02144 -0.01072 -0.01072 0.00000 + 83 7 H 1S 0.76809 0.38404 0.38404 0.00000 + 84 2S 0.31525 0.15762 0.15762 0.00000 + 85 3S 0.00378 0.00189 0.00189 0.00000 + 86 4PX 0.01485 0.00742 0.00742 0.00000 + 87 4PY 0.00842 0.00421 0.00421 0.00000 + 88 4PZ 0.00630 0.00315 0.00315 0.00000 + 89 5PX -0.01268 -0.00634 -0.00634 0.00000 + 90 5PY -0.01542 -0.00771 -0.00771 0.00000 + 91 5PZ -0.02144 -0.01072 -0.01072 0.00000 + 92 8 H 1S 0.76809 0.38404 0.38404 0.00000 + 93 2S 0.31525 0.15762 0.15762 0.00000 + 94 3S 0.00378 0.00189 0.00189 0.00000 + 95 4PX 0.01485 0.00742 0.00742 0.00000 + 96 4PY 0.00842 0.00421 0.00421 0.00000 + 97 4PZ 0.00630 0.00315 0.00315 0.00000 + 98 5PX -0.01268 -0.00634 -0.00634 0.00000 + 99 5PY -0.01542 -0.00771 -0.00771 0.00000 + 100 5PZ -0.02144 -0.01072 -0.01072 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.256718 0.534775 0.370502 0.370502 0.370502 -0.034817 + 2 C 0.534775 4.256718 -0.034817 -0.034817 -0.034817 0.370502 + 3 H 0.370502 -0.034817 1.023459 -0.129848 -0.129848 0.056214 + 4 H 0.370502 -0.034817 -0.129848 1.023459 -0.129848 -0.044256 + 5 H 0.370502 -0.034817 -0.129848 -0.129848 1.023459 -0.044256 + 6 H -0.034817 0.370502 0.056214 -0.044256 -0.044256 1.023459 + 7 H -0.034817 0.370502 -0.044256 -0.044256 0.056214 -0.129848 + 8 H -0.034817 0.370502 -0.044256 0.056214 -0.044256 -0.129848 + 7 8 + 1 C -0.034817 -0.034817 + 2 C 0.370502 0.370502 + 3 H -0.044256 -0.044256 + 4 H -0.044256 0.056214 + 5 H 0.056214 -0.044256 + 6 H -0.129848 -0.129848 + 7 H 1.023459 -0.129848 + 8 H -0.129848 1.023459 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.201451 0.000000 + 2 C 0.201451 0.000000 + 3 H -0.067150 0.000000 + 4 H -0.067150 0.000000 + 5 H -0.067150 0.000000 + 6 H -0.067150 0.000000 + 7 H -0.067150 0.000000 + 8 H -0.067150 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 110.3605 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9991 YY= -14.9991 ZZ= -15.7009 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2339 YY= 0.2339 ZZ= -0.4679 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -29.9208 YYYY= -29.9208 ZZZZ= -96.3184 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4871 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.9736 XXZZ= -19.9269 YYZZ= -19.9269 + XXYZ= -1.4871 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.214222410300D+01 E-N=-2.679160827066D+02 KE= 7.908680192563D+01 + Symmetry AG KE= 3.901396456051D+01 + Symmetry BG KE= 2.031115468767D+00 + Symmetry AU KE= 1.762113287244D+00 + Symmetry BU KE= 3.627960860911D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.220443 16.025066 + 2 (A2U)--O -11.219860 16.032263 + 3 (A1G)--O -1.016813 1.277102 + 4 (A2U)--O -0.841133 1.226485 + 5 (EU)--O -0.594004 0.881057 + 6 (EU)--O -0.594004 0.881057 + 7 (A1G)--O -0.509051 1.189257 + 8 (EG)--O -0.484739 1.015558 + 9 (EG)--O -0.484739 1.015558 + 10 (A1G)--V 0.038403 0.082212 + 11 (A2U)--V 0.050942 0.076506 + 12 (EU)--V 0.053687 0.070049 + 13 (EU)--V 0.053687 0.070049 + 14 (EG)--V 0.082535 0.097023 + 15 (EG)--V 0.082535 0.097023 + 16 (A1G)--V 0.124194 0.152453 + 17 (EG)--V 0.143144 0.165343 + 18 (EG)--V 0.143144 0.165343 + 19 (A2U)--V 0.151616 0.205722 + 20 (A1G)--V 0.175021 0.339755 + 21 (EU)--V 0.176985 0.247168 + 22 (EU)--V 0.176985 0.247168 + 23 (A2U)--V 0.206304 0.337826 + 24 (EG)--V 0.295608 0.513100 + 25 (EG)--V 0.295608 0.513100 + 26 (EU)--V 0.299983 0.585769 + 27 (EU)--V 0.299983 0.585769 + 28 (EU)--V 0.377078 0.430203 + 29 (EU)--V 0.377078 0.430203 + 30 (A2U)--V 0.381281 0.756295 + 31 (A1G)--V 0.388643 0.601927 + 32 (A2U)--V 0.420098 0.812588 + 33 (EG)--V 0.426131 0.615631 + 34 (EG)--V 0.426131 0.615631 + 35 (A1G)--V 0.461923 0.823160 + 36 (EU)--V 0.481637 0.671675 + 37 (EU)--V 0.481637 0.671675 + 38 (A1U)--V 0.484642 0.517577 + 39 (EG)--V 0.548570 0.598506 + 40 (EG)--V 0.548570 0.598506 + 41 (A2U)--V 0.580321 1.000496 + 42 (A1G)--V 0.581118 0.858067 + 43 (A2G)--V 0.587866 0.620117 + 44 (EU)--V 0.614412 1.037736 + 45 (EU)--V 0.614412 1.037736 + 46 (EG)--V 0.631009 0.658805 + 47 (EG)--V 0.631009 0.658805 + 48 (EG)--V 0.657329 0.970632 + 49 (EG)--V 0.657329 0.970632 + 50 (A2U)--V 0.717205 2.037465 + 51 (A1G)--V 0.723943 0.807131 + 52 (EU)--V 0.732475 0.798929 + 53 (EU)--V 0.732475 0.798929 + 54 (A2U)--V 0.743247 0.806891 + 55 (EU)--V 0.799016 0.980682 + 56 (EU)--V 0.799016 0.980682 + 57 (EG)--V 0.905542 1.019535 + 58 (EG)--V 0.905542 1.019535 + 59 (EG)--V 1.024672 2.152578 + 60 (EG)--V 1.024672 2.152578 + 61 (A1G)--V 1.112291 2.270641 + 62 (A2U)--V 1.150941 2.233378 + 63 (EU)--V 1.218353 2.309551 + 64 (EU)--V 1.218353 2.309551 + 65 (A1G)--V 1.272459 2.018379 + 66 (A2U)--V 1.364003 2.603473 + 67 (EU)--V 1.448867 2.020888 + 68 (EU)--V 1.448867 2.020888 + 69 (EG)--V 1.519534 2.130429 + 70 (EG)--V 1.519534 2.130429 + 71 (EU)--V 1.785818 2.276621 + 72 (EU)--V 1.785818 2.276621 + 73 (A1U)--V 1.899246 2.247326 + 74 (A1G)--V 1.910545 2.606829 + 75 (A2G)--V 1.913026 2.261814 + 76 (EG)--V 1.946995 2.409051 + 77 (EG)--V 1.946995 2.409051 + 78 (EU)--V 2.039396 2.388024 + 79 (EU)--V 2.039396 2.388024 + 80 (A1G)--V 2.106303 3.138067 + 81 (EG)--V 2.192616 2.781973 + 82 (EG)--V 2.192616 2.781973 + 83 (A2U)--V 2.201410 2.913866 + 84 (EG)--V 2.248083 2.893397 + 85 (EG)--V 2.248083 2.893397 + 86 (EU)--V 2.259629 2.972036 + 87 (EU)--V 2.259629 2.972036 + 88 (A1G)--V 2.449106 2.890286 + 89 (A2U)--V 2.490942 3.251319 + 90 (EU)--V 2.617245 3.156557 + 91 (EU)--V 2.617245 3.156557 + 92 (EG)--V 2.683042 3.483098 + 93 (EG)--V 2.683042 3.483098 + 94 (A2U)--V 2.837073 4.066694 + 95 (A1G)--V 2.878122 4.167086 + 96 (A2U)--V 2.925475 3.763232 + 97 (EG)--V 2.945490 4.040275 + 98 (EG)--V 2.945490 4.040275 + 99 (EU)--V 3.134830 4.562977 + 100 (EU)--V 3.134830 4.562977 + Total kinetic energy from orbitals= 7.908680192563D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:53:08 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C2H6\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\C\C,1,1.53003633\H,1,1.09484731,2,111.3741399\H,1,1.0948473 + 1,2,111.3741399,3,120.,0\H,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1. + 09484731,1,111.3741399,3,180.,0\H,2,1.09484731,1,111.3741399,6,120.,0\ + H,2,1.09484731,1,111.3741399,6,-120.,0\\Version=ES64L-G09RevD.01\State + =1-A1G\HF=-79.2372033\MP2=-79.5570134\MP3=-79.5892042\PUHF=-79.2372033 + \PMP2-0=-79.5570134\MP4SDQ=-79.5930386\CCSD=-79.5934172\CCSD(T)=-79.60 + 326\RMSD=5.234e-09\PG=D03D [C3(C1.C1),3SGD(H2)]\\@ + + + TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, + ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND + PERFECTION WERE ONCE THOUGHT TO LIE. + + -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING + GERALD M. WEINBERG + Job cpu time: 0 days 0 hours 5 minutes 25.5 seconds. + File lengths (MBytes): RWF= 195 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:53:09 2019. diff --git a/G09/Small_core/Molecules/avdz/C2H6.xyz b/G09/Small_core/Molecules/avdz/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/G09/Small_core/Molecules/avdz/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Small_core/Molecules/avdz/CH.inp b/G09/Small_core/Molecules/avdz/CH.inp new file mode 100644 index 0000000..7a4cfe1 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Small_core/Molecules/avdz/CH.out b/G09/Small_core/Molecules/avdz/CH.out new file mode 100644 index 0000000..415b28e --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH.out @@ -0,0 +1,1426 @@ + Entering Gaussian System, Link 0=g09 + Input=CH.inp + Output=CH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6982.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6983. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:53:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 RCH + Variables: + RCH 1.13063 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 1 + AtmWgt= 12.0000000 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:53:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.130626 + --------------------------------------------------------------------- + Stoichiometry CH(2) + Framework group C*V[C*(HC)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.161518 + 2 1 0 0.000000 0.000000 -0.969108 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 + Leave Link 202 at Fri Apr 5 14:53:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.305224793630 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.305224793630 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.305224793630 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.305224793630 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.305224793630 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.831348761781 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.831348761781 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.831348761781 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.831348761781 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.831348761781 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 4 alpha electrons 3 beta electrons + nuclear repulsion energy 2.8082347012 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:53:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 2.36D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Fri Apr 5 14:53:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:53:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.2115567475167 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + Leave Link 401 at Fri Apr 5 14:53:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=996614. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.2653270912024 + DIIS: error= 3.04D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.2653270912024 IErMin= 1 ErrMin= 3.04D-02 + ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.34D-02 + IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.149 Goal= None Shift= 0.000 + GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.21D-03 MaxDP=5.09D-02 OVMax= 4.67D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.2678734137885 Delta-E= -0.002546322586 Rises=F Damp=T + DIIS: error= 1.63D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.2678734137885 IErMin= 2 ErrMin= 1.63D-02 + ErrMax= 1.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-03 BMatP= 1.34D-02 + IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01 + Coeff-Com: -0.102D+01 0.202D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.851D+00 0.185D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.72D-03 MaxDP=4.11D-02 DE=-2.55D-03 OVMax= 7.25D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.2696913866780 Delta-E= -0.001817972889 Rises=F Damp=F + DIIS: error= 6.75D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.2696913866780 IErMin= 3 ErrMin= 6.75D-03 + ErrMax= 6.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-04 BMatP= 3.83D-03 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.75D-02 + Coeff-Com: -0.566D+00 0.105D+01 0.514D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.528D+00 0.981D+00 0.547D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.69D-03 MaxDP=3.88D-02 DE=-1.82D-03 OVMax= 5.17D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -38.2711090533619 Delta-E= -0.001417666684 Rises=F Damp=F + DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.2711090533619 IErMin= 4 ErrMin= 1.42D-03 + ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 5.60D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 + Coeff-Com: -0.191D+00 0.347D+00-0.750D-03 0.845D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.189D+00 0.342D+00-0.740D-03 0.847D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.58D-04 MaxDP=6.36D-03 DE=-1.42D-03 OVMax= 7.78D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.2711832275317 Delta-E= -0.000074174170 Rises=F Damp=F + DIIS: error= 8.35D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.2711832275317 IErMin= 5 ErrMin= 8.35D-04 + ErrMax= 8.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-06 BMatP= 3.57D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.35D-03 + Coeff-Com: 0.893D-01-0.165D+00-0.120D+00-0.510D+00 0.171D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.886D-01-0.164D+00-0.119D+00-0.506D+00 0.170D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.74D-04 MaxDP=7.20D-03 DE=-7.42D-05 OVMax= 1.10D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -38.2711985381609 Delta-E= -0.000015310629 Rises=F Damp=F + DIIS: error= 3.55D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.2711985381609 IErMin= 6 ErrMin= 3.55D-04 + ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 6.55D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 + Coeff-Com: 0.121D-01-0.230D-01 0.506D-01 0.754D-01-0.146D+00 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.634D-01 0.937D+00 + Coeff: 0.120D-01-0.229D-01 0.505D-01 0.751D-01-0.145D+00 0.103D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.27D-04 MaxDP=2.59D-03 DE=-1.53D-05 OVMax= 3.53D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -38.2712036492463 Delta-E= -0.000005111085 Rises=F Damp=F + DIIS: error= 2.90D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.2712036492463 IErMin= 7 ErrMin= 2.90D-05 + ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-03 0.681D-03-0.147D-01-0.172D-01 0.271D-01-0.364D+00 + Coeff-Com: 0.137D+01 + Coeff: -0.287D-03 0.681D-03-0.147D-01-0.172D-01 0.271D-01-0.364D+00 + Coeff: 0.137D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=2.12D-04 DE=-5.11D-06 OVMax= 2.00D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -38.2712036806926 Delta-E= -0.000000031446 Rises=F Damp=F + DIIS: error= 4.81D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.2712036806926 IErMin= 8 ErrMin= 4.81D-06 + ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.388D-05-0.905D-05-0.124D-02-0.940D-03 0.360D-02-0.362D-01 + Coeff-Com: 0.115D+00 0.920D+00 + Coeff: 0.388D-05-0.905D-05-0.124D-02-0.940D-03 0.360D-02-0.362D-01 + Coeff: 0.115D+00 0.920D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=3.50D-05 DE=-3.14D-08 OVMax= 4.57D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -38.2712036815689 Delta-E= -0.000000000876 Rises=F Damp=F + DIIS: error= 5.11D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.2712036815689 IErMin= 9 ErrMin= 5.11D-07 + ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 3.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-03 0.240D-03-0.682D-03-0.981D-03 0.270D-02-0.107D-01 + Coeff-Com: -0.100D-01-0.117D+00 0.114D+01 + Coeff: -0.125D-03 0.240D-03-0.682D-03-0.981D-03 0.270D-02-0.107D-01 + Coeff: -0.100D-01-0.117D+00 0.114D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.20D-07 MaxDP=3.47D-06 DE=-8.76D-10 OVMax= 5.33D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -38.2712036815863 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 2.36D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.2712036815863 IErMin=10 ErrMin= 2.36D-07 + ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 6.68D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.600D-05-0.109D-04 0.838D-05-0.131D-04-0.121D-03 0.105D-02 + Coeff-Com: 0.411D-02-0.570D-01-0.473D-01 0.110D+01 + Coeff: 0.600D-05-0.109D-04 0.838D-05-0.131D-04-0.121D-03 0.105D-02 + Coeff: 0.411D-02-0.570D-01-0.473D-01 0.110D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=2.58D-06 DE=-1.74D-11 OVMax= 2.33D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -38.2712036815890 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.65D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.2712036815890 IErMin=11 ErrMin= 2.65D-08 + ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-15 BMatP= 1.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-05 0.329D-05-0.228D-04-0.331D-04 0.677D-04-0.731D-03 + Coeff-Com: 0.155D-02 0.940D-02-0.197D-01-0.109D+00 0.112D+01 + Coeff: -0.172D-05 0.329D-05-0.228D-04-0.331D-04 0.677D-04-0.731D-03 + Coeff: 0.155D-02 0.940D-02-0.197D-01-0.109D+00 0.112D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.11D-08 MaxDP=1.32D-07 DE=-2.69D-12 OVMax= 1.58D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -38.2712036815890 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.95D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -38.2712036815890 IErMin=12 ErrMin= 4.95D-09 + ErrMax= 4.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-16 BMatP= 9.81D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-06-0.995D-06 0.118D-05 0.560D-06 0.640D-05 0.327D-04 + Coeff-Com: -0.153D-03-0.552D-03 0.576D-02-0.338D-01-0.199D+00 0.123D+01 + Coeff: 0.531D-06-0.995D-06 0.118D-05 0.560D-06 0.640D-05 0.327D-04 + Coeff: -0.153D-03-0.552D-03 0.576D-02-0.338D-01-0.199D+00 0.123D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.68D-09 MaxDP=3.28D-08 DE=-2.84D-14 OVMax= 3.54D-08 + + SCF Done: E(ROHF) = -38.2712036816 A.U. after 12 cycles + NFock= 12 Conv=0.27D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.820299072054D+01 PE=-9.473198060565D+01 EE= 1.544955150231D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:53:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 32 + NBasis= 32 NAE= 4 NBE= 3 NFC= 0 NFV= 0 + NROrb= 32 NOA= 4 NOB= 3 NVA= 28 NVB= 29 + + **** Warning!!: The largest alpha MO coefficient is 0.10758256D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10509840D+02 + + Singles contribution to E2= -0.2639219113D-02 + Leave Link 801 at Fri Apr 5 14:53:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33369282 + LASXX= 15825 LTotXX= 15825 LenRXX= 15825 + LTotAB= 18375 MaxLAS= 76160 LenRXY= 76160 + NonZer= 81920 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 812881 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33369282 + LASXX= 12504 LTotXX= 12504 LenRXX= 57120 + LTotAB= 10938 MaxLAS= 57120 LenRXY= 10938 + NonZer= 61440 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 788954 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3987326948D-02 E2= -0.1009898816D-01 + alpha-beta T2 = 0.2944195031D-01 E2= -0.7364610911D-01 + beta-beta T2 = 0.1024952878D-02 E2= -0.2711581664D-02 + ANorm= 0.1017901661D+01 + E2 = -0.8909589804D-01 EUMP2 = -0.38360299579633D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.38271203682D+02 E(PMP2)= -0.38360299580D+02 + Leave Link 804 at Fri Apr 5 14:53:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.21207766D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4118330D-02 conv= 1.00D-05. + RLE energy= -0.0873467800 + E3= -0.19436901D-01 EROMP3= -0.38379736480D+02 + E4(SDQ)= -0.44073201D-02 ROMP4(SDQ)= -0.38384143800D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.87310074E-01 E(Corr)= -38.358513755 + NORM(A)= 0.10170658D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4573239D-01 conv= 1.00D-05. + RLE energy= -0.0896161833 + DE(Corr)= -0.10634696 E(CORR)= -38.377550642 Delta=-1.90D-02 + NORM(A)= 0.10180844D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3475190D-01 conv= 1.00D-05. + RLE energy= -0.0963256649 + DE(Corr)= -0.10697038 E(CORR)= -38.378174059 Delta=-6.23D-04 + NORM(A)= 0.10217629D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0025643D-01 conv= 1.00D-05. + RLE energy= -0.1293346502 + DE(Corr)= -0.10913167 E(CORR)= -38.380335355 Delta=-2.16D-03 + NORM(A)= 0.10497906D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.6384880D-02 conv= 1.00D-05. + RLE energy= -0.1161383543 + DE(Corr)= -0.11953877 E(CORR)= -38.390742450 Delta=-1.04D-02 + NORM(A)= 0.10368525D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.4573842D-03 conv= 1.00D-05. + RLE energy= -0.1152504609 + DE(Corr)= -0.11546945 E(CORR)= -38.386673127 Delta= 4.07D-03 + NORM(A)= 0.10363299D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1254342D-03 conv= 1.00D-05. + RLE energy= -0.1153013900 + DE(Corr)= -0.11525128 E(CORR)= -38.386454959 Delta= 2.18D-04 + NORM(A)= 0.10364206D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.1870187D-04 conv= 1.00D-05. + RLE energy= -0.1152408738 + DE(Corr)= -0.11526999 E(CORR)= -38.386473676 Delta=-1.87D-05 + NORM(A)= 0.10363440D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2065004D-04 conv= 1.00D-05. + RLE energy= -0.1152470869 + DE(Corr)= -0.11524460 E(CORR)= -38.386448281 Delta= 2.54D-05 + NORM(A)= 0.10363538D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.0718065D-05 conv= 1.00D-05. + RLE energy= -0.1152476435 + DE(Corr)= -0.11524722 E(CORR)= -38.386450904 Delta=-2.62D-06 + NORM(A)= 0.10363556D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4669362D-05 conv= 1.00D-05. + RLE energy= -0.1152477596 + DE(Corr)= -0.11524764 E(CORR)= -38.386451322 Delta=-4.19D-07 + NORM(A)= 0.10363561D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.0604124D-06 conv= 1.00D-05. + RLE energy= -0.1152476980 + DE(Corr)= -0.11524775 E(CORR)= -38.386451429 Delta=-1.06D-07 + NORM(A)= 0.10363559D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.6661009D-06 conv= 1.00D-05. + RLE energy= -0.1152477033 + DE(Corr)= -0.11524770 E(CORR)= -38.386451383 Delta= 4.56D-08 + NORM(A)= 0.10363559D+01 + CI/CC converged in 13 iterations to DelEn= 4.56D-08 Conv= 1.00D-07 ErrA1= 2.67D-06 Conv= 1.00D-05 + Largest amplitude= 6.61D-02 + Time for triples= 1.58 seconds. + T4(CCSD)= -0.24329246D-02 + T5(CCSD)= 0.16403965D-04 + CCSD(T)= -0.38388867904D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:53:21 2019, MaxMem= 33554432 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (?B) + (?B) (?B) (SG) (?A) (?A) (?A) (SG) (?A) (SG) (PI) + (PI) (?C) (?C) (?C) (SG) (PI) (PI) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.33488 -0.87254 -0.47442 -0.41464 + Alpha virt. eigenvalues -- 0.01778 0.03717 0.11567 0.11946 0.14824 + Alpha virt. eigenvalues -- 0.17562 0.27430 0.36355 0.36938 0.44227 + Alpha virt. eigenvalues -- 0.44229 0.50034 0.57563 0.58409 0.59102 + Alpha virt. eigenvalues -- 0.80979 0.86047 0.86370 0.96300 1.52364 + Alpha virt. eigenvalues -- 1.53520 1.60223 1.64369 1.64388 2.07821 + Alpha virt. eigenvalues -- 2.12954 2.13126 2.66416 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O V + Eigenvalues -- -11.33488 -0.87254 -0.47442 -0.41464 0.01778 + 1 1 C 1S 0.99791 -0.18285 -0.10265 0.00000 0.00000 + 2 2S 0.01715 0.40884 0.24292 0.00000 0.00000 + 3 3S -0.01946 0.37811 0.42755 0.00000 0.00000 + 4 4S -0.00408 -0.01619 0.09386 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.64955 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.36881 + 7 5PZ -0.00281 -0.15004 0.45727 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.46366 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.34225 + 10 6PZ 0.00851 -0.03831 0.25041 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.04275 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.55577 + 13 7PZ 0.00143 0.00482 0.01410 0.00000 0.00000 + 14 8D 0 0.00113 0.01622 -0.03290 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.02189 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00968 + 17 8D+2 0.00037 0.00115 -0.00009 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00205 -0.00229 -0.01507 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.02886 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.04260 + 22 9D+2 -0.00001 0.00345 0.00183 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.31560 -0.29442 0.00000 0.00000 + 25 2S 0.01765 0.05919 -0.19319 0.00000 0.00000 + 26 3S 0.00140 0.01586 -0.02804 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.01814 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.01676 + 29 4PZ -0.00119 0.03362 -0.01068 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 -0.00280 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00168 + 32 5PZ 0.00583 -0.00168 -0.01562 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.03717 0.11567 0.11946 0.14824 0.17562 + 1 1 C 1S 0.02872 0.02842 0.00000 0.00000 0.05288 + 2 2S -0.05534 0.00468 0.00000 0.00000 -0.20762 + 3 3S -0.53057 -0.68082 0.00000 0.00000 1.14630 + 4 4S -2.26996 -1.30067 0.00000 0.00000 6.09403 + 5 5PX 0.00000 0.00000 -0.15102 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.34268 0.00000 + 7 5PZ 0.04655 -0.11942 0.00000 0.00000 0.06585 + 8 6PX 0.00000 0.00000 -0.33559 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.58739 0.00000 + 10 6PZ 0.38733 0.09682 0.00000 0.00000 -1.46890 + 11 7PX 0.00000 0.00000 1.20858 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.09977 0.00000 + 13 7PZ 0.70623 1.69990 0.00000 0.00000 -1.63685 + 14 8D 0 0.00189 0.02728 0.00000 0.00000 0.00351 + 15 8D+1 0.00000 0.00000 0.01721 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.02588 0.00000 + 17 8D+2 0.00093 0.00005 0.00000 0.00000 0.00325 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.10126 -0.17754 0.00000 0.00000 0.35145 + 20 9D+1 0.00000 0.00000 -0.08947 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.09376 0.00000 + 22 9D+2 -0.00408 -0.00319 0.00000 0.00000 -0.01652 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00114 0.05839 0.00000 0.00000 -0.05742 + 25 2S 0.93683 1.29988 0.00000 0.00000 -3.84597 + 26 3S 2.74844 1.09477 0.00000 0.00000 -3.65594 + 27 4PX 0.00000 0.00000 0.00908 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00277 0.00000 + 29 4PZ -0.01074 0.00972 0.00000 0.00000 -0.02810 + 30 5PX 0.00000 0.00000 -0.16726 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 -0.24812 0.00000 + 32 5PZ 0.29279 0.17095 0.00000 0.00000 -1.16413 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.27430 0.36355 0.36938 0.44227 0.44229 + 1 1 C 1S 0.04128 0.00000 0.00000 -0.00454 0.00000 + 2 2S -0.05730 0.00000 0.00000 -0.00150 0.00000 + 3 3S -0.34592 0.00000 0.00000 0.39678 0.00000 + 4 4S -1.24764 0.00000 0.00000 0.40697 0.00000 + 5 5PX 0.00000 -0.09840 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.11678 0.00000 0.00000 + 7 5PZ 0.29504 0.00000 0.00000 -0.00275 0.00000 + 8 6PX 0.00000 -0.75130 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.83164 0.00000 0.00000 + 10 6PZ 0.87839 0.00000 0.00000 -0.25418 0.00000 + 11 7PX 0.00000 -0.29059 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.24215 0.00000 0.00000 + 13 7PZ 0.57342 0.00000 0.00000 -0.11765 0.00000 + 14 8D 0 -0.00533 0.00000 0.00000 -0.00369 0.00000 + 15 8D+1 0.00000 -0.02209 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.01461 0.00000 0.00000 + 17 8D+2 -0.00261 0.00000 0.00000 -0.03926 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.03911 + 19 9D 0 -0.04840 0.00000 0.00000 0.08562 0.00000 + 20 9D+1 0.00000 0.01913 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00095 0.00000 0.00000 + 22 9D+2 -0.00131 0.00000 0.00000 1.01752 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.01914 + 24 2 H 1S 0.15334 0.00000 0.00000 -0.00491 0.00000 + 25 2S 2.08818 0.00000 0.00000 -0.66720 0.00000 + 26 3S 0.13169 0.00000 0.00000 -0.18538 0.00000 + 27 4PX 0.00000 -0.02529 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 -0.02766 0.00000 0.00000 + 29 4PZ 0.02679 0.00000 0.00000 0.00031 0.00000 + 30 5PX 0.00000 1.47210 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 1.45264 0.00000 0.00000 + 32 5PZ -0.50302 0.00000 0.00000 -0.22172 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.50034 0.57563 0.58409 0.59102 0.80979 + 1 1 C 1S 0.08369 0.10091 0.00000 0.00000 0.00000 + 2 2S 0.14690 -0.00774 0.00000 0.00000 0.00000 + 3 3S -5.74563 -6.67508 0.00000 0.00000 0.00000 + 4 4S -5.26315 -2.33395 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.22437 -1.00128 + 6 5PY 0.00000 0.00000 -0.20950 0.00000 0.00000 + 7 5PZ 0.11065 0.06341 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.81403 1.98918 + 9 6PY 0.00000 0.00000 -0.98354 0.00000 0.00000 + 10 6PZ 3.33408 3.19499 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.49547 -0.30788 + 12 7PY 0.00000 0.00000 -0.46115 0.00000 0.00000 + 13 7PZ 1.85122 0.21772 0.00000 0.00000 0.00000 + 14 8D 0 -0.02197 -0.02817 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.04630 0.00752 + 16 8D-1 0.00000 0.00000 -0.05052 0.00000 0.00000 + 17 8D+2 0.00226 -0.00129 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -1.46676 0.42036 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 1.74129 -0.74257 + 21 9D-1 0.00000 0.00000 1.78465 0.00000 0.00000 + 22 9D+2 0.05100 0.01730 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.17034 0.18900 0.00000 0.00000 0.00000 + 25 2S 9.67657 7.39776 0.00000 0.00000 0.00000 + 26 3S 2.26114 1.05273 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 -0.03396 -0.05154 + 28 4PY 0.00000 0.00000 -0.03083 0.00000 0.00000 + 29 4PZ 0.01414 -0.00572 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 2.04887 -1.12453 + 31 5PY 0.00000 0.00000 2.12805 0.00000 0.00000 + 32 5PZ 2.74029 4.21648 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.86047 0.86370 0.96300 1.52364 1.53520 + 1 1 C 1S 0.03099 0.00000 0.04011 0.00000 0.00000 + 2 2S -0.14725 0.00000 -0.89466 0.00000 0.00000 + 3 3S -1.88783 0.00000 1.66871 0.00000 0.00000 + 4 4S -2.09198 0.00000 -1.42508 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.08036 + 6 5PY 0.00000 -1.09208 0.00000 0.08618 0.00000 + 7 5PZ -0.96593 0.00000 -0.13678 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.18231 + 9 6PY 0.00000 1.84171 0.00000 0.17311 0.00000 + 10 6PZ 2.64379 0.00000 0.82471 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02657 + 12 7PY 0.00000 -0.31294 0.00000 -0.02591 0.00000 + 13 7PZ 0.33531 0.00000 0.14422 0.00000 0.00000 + 14 8D 0 -0.18919 0.00000 0.26224 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.81131 + 16 8D-1 0.00000 0.00801 0.00000 0.81215 0.00000 + 17 8D+2 0.00082 0.00000 -0.00167 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.36053 0.00000 -1.00130 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.65980 + 21 9D-1 0.00000 -0.64251 0.00000 -0.64828 0.00000 + 22 9D+2 0.00104 0.00000 0.01182 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.26883 0.00000 1.13402 0.00000 0.00000 + 25 2S 4.15513 0.00000 -0.46319 0.00000 0.00000 + 26 3S 0.62981 0.00000 0.75106 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.60789 + 28 4PY 0.00000 -0.06355 0.00000 -0.60640 0.00000 + 29 4PZ 0.25033 0.00000 -0.20653 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.04455 + 31 5PY 0.00000 -0.97716 0.00000 -0.03801 0.00000 + 32 5PZ 0.70475 0.00000 -0.55132 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.60223 1.64369 1.64388 2.07821 2.12954 + 1 1 C 1S 0.13185 0.00000 -0.01046 -0.12792 0.00000 + 2 2S 1.97518 0.00000 -0.14806 -1.79471 0.00000 + 3 3S -9.82198 0.00000 0.75924 8.72144 0.00000 + 4 4S -3.30095 0.00000 0.25184 2.05500 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17200 + 7 5PZ -0.18904 0.00000 0.01167 0.35958 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.30644 + 10 6PZ 5.10194 0.00000 -0.39250 -4.42975 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.18667 + 13 7PZ 1.10705 0.00000 -0.08583 -0.43548 0.00000 + 14 8D 0 0.57573 0.00000 -0.04076 0.81373 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.96485 + 17 8D+2 0.08751 0.00000 1.15381 0.00164 0.00000 + 18 8D-2 0.00000 1.15715 0.00000 0.00000 0.00000 + 19 9D 0 -1.65377 0.00000 0.12901 0.67841 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.56279 + 22 9D+2 -0.04045 0.00000 -0.54789 0.00129 0.00000 + 23 9D-2 0.00000 -0.54943 0.00000 0.00000 0.00000 + 24 2 H 1S 0.63846 0.00000 -0.04931 -1.23659 0.00000 + 25 2S 10.72124 0.00000 -0.83254 -8.23346 0.00000 + 26 3S 1.18274 0.00000 -0.08935 -0.75830 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 1.08065 + 29 4PZ 0.25307 0.00000 -0.02507 0.41814 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 -0.85893 + 32 5PZ 3.16926 0.00000 -0.24550 -3.28611 0.00000 + 31 32 + V V + Eigenvalues -- 2.13126 2.66416 + 1 1 C 1S 0.00000 -0.08211 + 2 2S 0.00000 0.20491 + 3 3S 0.00000 3.12154 + 4 4S 0.00000 0.49130 + 5 5PX -0.16390 0.00000 + 6 5PY 0.00000 0.00000 + 7 5PZ 0.00000 -0.99750 + 8 6PX 0.30352 0.00000 + 9 6PY 0.00000 0.00000 + 10 6PZ 0.00000 -1.76912 + 11 7PX 0.18758 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 -0.10754 + 14 8D 0 0.00000 1.21571 + 15 8D+1 0.96562 0.00000 + 16 8D-1 0.00000 0.00000 + 17 8D+2 0.00000 -0.00352 + 18 8D-2 0.00000 0.00000 + 19 9D 0 0.00000 0.15927 + 20 9D+1 -0.56337 0.00000 + 21 9D-1 0.00000 0.00000 + 22 9D+2 0.00000 0.00208 + 23 9D-2 0.00000 0.00000 + 24 2 H 1S 0.00000 -1.64662 + 25 2S 0.00000 -2.85812 + 26 3S 0.00000 -0.03981 + 27 4PX 1.08036 0.00000 + 28 4PY 0.00000 0.00000 + 29 4PZ 0.00000 -1.60187 + 30 5PX -0.85727 0.00000 + 31 5PY 0.00000 0.00000 + 32 5PZ 0.00000 -0.71905 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03979 + 2 2S -0.08258 0.22645 + 3 3S -0.13245 0.25811 0.32614 + 4 4S -0.01075 0.01611 0.03409 0.00909 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.42191 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02231 0.04969 0.13883 0.04536 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30117 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01021 0.04531 0.09241 0.02409 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02777 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00090 0.00542 0.00782 0.00124 0.00000 + 14 8D 0 0.00154 -0.00134 -0.00796 -0.00336 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01422 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00017 0.00045 0.00039 -0.00003 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00008 -0.00463 -0.00727 -0.00137 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01875 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00083 0.00186 0.00209 0.00012 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02748 0.05751 -0.00655 -0.03274 0.00000 + 25 2S 0.02662 -0.02243 -0.06056 -0.01916 0.00000 + 26 3S 0.00138 -0.00030 -0.00602 -0.00289 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01178 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00624 0.01113 0.00817 -0.00154 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00182 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00773 -0.00438 -0.00742 -0.00146 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.23162 + 8 6PX 0.00000 0.00000 0.21498 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.12023 0.00000 0.00000 0.06425 + 11 7PX 0.00000 0.00000 0.01982 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00572 0.00000 0.00000 0.00336 + 14 8D 0 0.00000 -0.01748 0.00000 0.00000 -0.00885 + 15 8D+1 0.00000 0.00000 -0.01015 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00022 0.00000 0.00000 -0.00006 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00654 0.00000 0.00000 -0.00370 + 20 9D+1 0.00000 0.00000 -0.01338 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00032 0.00000 0.00000 0.00033 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.18198 0.00000 0.00000 -0.08582 + 25 2S 0.00000 -0.09727 0.00000 0.00000 -0.05050 + 26 3S 0.00000 -0.01520 0.00000 0.00000 -0.00762 + 27 4PX 0.00000 0.00000 0.00841 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00993 0.00000 0.00000 -0.00397 + 30 5PX 0.00000 0.00000 -0.00130 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 -0.00691 0.00000 0.00000 -0.00380 + 11 12 13 14 15 + 11 7PX 0.00183 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00022 + 14 8D 0 0.00000 0.00000 -0.00038 0.00135 + 15 8D+1 -0.00094 0.00000 0.00000 0.00000 0.00048 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00023 0.00046 0.00000 + 20 9D+1 -0.00123 0.00000 0.00000 0.00000 0.00063 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.00263 0.01481 0.00000 + 25 2S 0.00000 0.00000 -0.00241 0.00734 0.00000 + 26 3S 0.00000 0.00000 -0.00032 0.00118 0.00000 + 27 4PX 0.00078 0.00000 0.00000 0.00000 -0.00040 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00001 0.00090 0.00000 + 30 5PX -0.00012 0.00000 0.00000 0.00000 0.00006 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 -0.00022 0.00049 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00024 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00083 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00004 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00039 0.00000 0.00371 0.00000 + 25 2S 0.00000 0.00009 0.00000 0.00274 0.00000 + 26 3S 0.00000 0.00002 0.00000 0.00038 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00052 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00004 0.00000 0.00009 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00008 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00023 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00002 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00055 0.00000 0.18629 + 25 2S 0.00000 -0.00015 0.00000 0.07556 0.04114 + 26 3S 0.00000 0.00000 0.00000 0.01326 0.00638 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00010 0.00000 0.01376 0.00403 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 -0.00003 0.00000 0.00407 0.00302 + 26 27 28 29 30 + 26 3S 0.00104 + 27 4PX 0.00000 0.00033 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ 0.00083 0.00000 0.00000 0.00125 + 30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00001 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00042 0.00000 0.00000 0.00010 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00028 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03979 + 2 2S -0.08258 0.22645 + 3 3S -0.13245 0.25811 0.32614 + 4 4S -0.01075 0.01611 0.03409 0.00909 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02231 0.04969 0.13883 0.04536 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01021 0.04531 0.09241 0.02409 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00090 0.00542 0.00782 0.00124 0.00000 + 14 8D 0 0.00154 -0.00134 -0.00796 -0.00336 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00017 0.00045 0.00039 -0.00003 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00008 -0.00463 -0.00727 -0.00137 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00083 0.00186 0.00209 0.00012 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02748 0.05751 -0.00655 -0.03274 0.00000 + 25 2S 0.02662 -0.02243 -0.06056 -0.01916 0.00000 + 26 3S 0.00138 -0.00030 -0.00602 -0.00289 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00624 0.01113 0.00817 -0.00154 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00773 -0.00438 -0.00742 -0.00146 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.23162 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.12023 0.00000 0.00000 0.06425 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00572 0.00000 0.00000 0.00336 + 14 8D 0 0.00000 -0.01748 0.00000 0.00000 -0.00885 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00022 0.00000 0.00000 -0.00006 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00654 0.00000 0.00000 -0.00370 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00032 0.00000 0.00000 0.00033 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.18198 0.00000 0.00000 -0.08582 + 25 2S 0.00000 -0.09727 0.00000 0.00000 -0.05050 + 26 3S 0.00000 -0.01520 0.00000 0.00000 -0.00762 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00993 0.00000 0.00000 -0.00397 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 -0.00691 0.00000 0.00000 -0.00380 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00022 + 14 8D 0 0.00000 0.00000 -0.00038 0.00135 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00023 0.00046 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.00263 0.01481 0.00000 + 25 2S 0.00000 0.00000 -0.00241 0.00734 0.00000 + 26 3S 0.00000 0.00000 -0.00032 0.00118 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00001 0.00090 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 -0.00022 0.00049 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00024 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00004 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00039 0.00000 0.00371 0.00000 + 25 2S 0.00000 0.00009 0.00000 0.00274 0.00000 + 26 3S 0.00000 0.00002 0.00000 0.00038 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00004 0.00000 0.00009 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00023 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00002 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00055 0.00000 0.18629 + 25 2S 0.00000 -0.00015 0.00000 0.07556 0.04114 + 26 3S 0.00000 0.00000 0.00000 0.01326 0.00638 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00010 0.00000 0.01376 0.00403 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 -0.00003 0.00000 0.00407 0.00302 + 26 27 28 29 30 + 26 3S 0.00104 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ 0.00083 0.00000 0.00000 0.00125 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00042 0.00000 0.00000 0.00010 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00028 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07959 + 2 2S -0.03405 0.45290 + 3 3S -0.04758 0.41319 0.65229 + 4 4S -0.00160 0.01370 0.05229 0.01818 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.42191 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15985 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00423 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00252 0.03596 -0.00578 -0.02192 0.00000 + 25 2S 0.00460 -0.02056 -0.08716 -0.02783 0.00000 + 26 3S 0.00013 -0.00017 -0.00666 -0.00513 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00235 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00105 0.00851 0.00397 -0.00018 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00054 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00212 -0.00505 -0.00896 -0.00080 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.46323 + 8 6PX 0.00000 0.00000 0.21498 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.12763 0.00000 0.00000 0.12849 + 11 7PX 0.00000 0.00000 0.01189 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00174 0.00000 0.00000 0.00403 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.13563 0.00000 0.00000 0.09668 + 25 2S 0.00000 0.04087 0.00000 0.00000 0.05454 + 26 3S 0.00000 0.00107 0.00000 0.00000 0.00236 + 27 4PX 0.00000 0.00000 0.00236 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00815 0.00000 0.00000 0.00032 + 30 5PX 0.00000 0.00000 -0.00093 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00017 0.00000 0.00000 -0.00181 + 11 12 13 14 15 + 11 7PX 0.00183 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00045 + 14 8D 0 0.00000 0.00000 0.00000 0.00269 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00048 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00046 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00130 0.01173 0.00000 + 25 2S 0.00000 0.00000 0.00218 0.00120 0.00000 + 26 3S 0.00000 0.00000 0.00021 0.00001 0.00000 + 27 4PX 0.00009 0.00000 0.00000 0.00000 0.00017 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00037 0.00000 + 30 5PX -0.00007 0.00000 0.00000 0.00000 -0.00001 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 -0.00017 -0.00013 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00047 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00083 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.00309 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00127 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00002 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00003 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.37257 + 25 2S 0.00000 0.00000 0.00000 0.10350 0.08228 + 26 3S 0.00000 0.00000 0.00000 0.00806 0.00903 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00208 + 27 4PX 0.00000 0.00033 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00249 + 30 5PX 0.00000 -0.00002 0.00000 0.00000 0.00001 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00010 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00056 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99963 0.99982 0.99982 0.00000 + 2 2S 0.86444 0.43222 0.43222 0.00000 + 3 3S 0.96561 0.48280 0.48280 0.00000 + 4 4S 0.02670 0.01335 0.01335 0.00000 + 5 5PX 0.58779 0.58779 0.00000 0.58779 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.77848 0.38924 0.38924 0.00000 + 8 6PX 0.38814 0.38814 0.00000 0.38814 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.41225 0.20612 0.20612 0.00000 + 11 7PX 0.01796 0.01796 0.00000 0.01796 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00974 0.00487 0.00487 0.00000 + 14 8D 0 0.01635 0.00817 0.00817 0.00000 + 15 8D+1 0.00095 0.00095 0.00000 0.00095 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00001 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00507 0.00254 0.00254 0.00000 + 20 9D+1 0.00131 0.00131 0.00000 0.00131 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00003 0.00002 0.00002 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.73830 0.36915 0.36915 0.00000 + 25 2S 0.16391 0.08196 0.08196 0.00000 + 26 3S 0.01100 0.00550 0.00550 0.00000 + 27 4PX 0.00546 0.00546 0.00000 0.00546 + 28 4PY 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.02265 0.01132 0.01132 0.00000 + 30 5PX -0.00161 -0.00161 0.00000 -0.00161 + 31 5PY 0.00000 0.00000 0.00000 0.00000 + 32 5PZ -0.01417 -0.00708 -0.00708 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.850551 0.223912 + 2 H 0.223912 0.701624 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.992588 0.003561 + 2 H 0.003561 0.000289 + Mulliken charges and spin densities: + 1 2 + 1 C -0.074464 0.996149 + 2 H 0.074464 0.003851 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 19.7442 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5665 Tot= 1.5665 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.8425 YY= -5.6671 ZZ= -7.7841 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7446 YY= 1.4308 ZZ= -0.6862 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1852 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.8175 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.5924 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.3547 YYYY= -5.6108 ZZZZ= -15.7302 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.6608 XXZZ= -4.5667 YYZZ= -3.7501 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.808234701212D+00 E-N=-9.473198064433D+01 KE= 3.820299072054D+01 + Symmetry A1 KE= 3.700420585918D+01 + Symmetry A2 KE= 8.433099947226D-37 + Symmetry B1 KE= 1.198784861358D+00 + Symmetry B2 KE= 8.989446615644D-33 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -11.334876 16.049778 + 2 O -0.872538 1.298756 + 3 O -0.474422 1.153569 + 4 O -0.414635 1.198785 + 5 V 0.017783 0.505281 + 6 V 0.037170 0.081526 + 7 V 0.115671 0.177534 + 8 V 0.119458 0.188637 + 9 V 0.148241 0.549758 + 10 V 0.175624 0.323485 + 11 V 0.274300 0.652252 + 12 V 0.363553 0.471257 + 13 V 0.369376 0.486588 + 14 V 0.442270 0.518900 + 15 V 0.442289 0.518550 + 16 V 0.500339 0.708271 + 17 V 0.575635 0.843813 + 18 V 0.584087 0.714563 + 19 V 0.591021 0.703868 + 20 V 0.809788 1.932149 + 21 V 0.860467 2.138937 + 22 V 0.863696 2.231998 + 23 V 0.962997 1.812112 + 24 V 1.523636 2.038602 + 25 V 1.535203 2.035066 + 26 V 1.602229 2.264775 + 27 V 1.643693 2.205621 + 28 V 1.643880 2.205699 + 29 V 2.078206 2.858391 + 30 V 2.129544 2.598405 + 31 V 2.131259 2.595433 + 32 V 2.664156 4.020234 + Total kinetic energy from orbitals= 3.940177558190D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.220724 -0.611665 -0.609059 + 2 Atom 0.000262 -0.066181 0.065918 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6117 -82.080 -29.288 -27.379 0.0000 1.0000 0.0000 + 1 C(13) Bbb -0.6091 -81.730 -29.163 -27.262 0.0000 0.0000 1.0000 + Bcc 1.2207 163.809 58.451 54.641 1.0000 0.0000 0.0000 + + Baa -0.0662 -35.311 -12.600 -11.778 0.0000 1.0000 0.0000 + 2 H(1) Bbb 0.0003 0.140 0.050 0.047 1.0000 0.0000 0.0000 + Bcc 0.0659 35.171 12.550 11.732 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:53:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H1(2)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,2\C\H,1,1.13062603\\Version=ES64L-G09RevD.01\HF=-38.271203 + 7\MP2=-38.3602996\MP3=-38.3797365\PUHF=-38.2712037\PMP2-0=-38.3602996\ + MP4SDQ=-38.3841438\CCSD=-38.3864514\CCSD(T)=-38.3888679\RMSD=2.676e-09 + \PG=C*V [C*(H1C1)]\\@ + + + HIGGLEDY-PIGGLEDY + NIC'LAUS COPERNICUS + LOOKED AT THE UNIVERSE, + SPOKE TO THE THRONG; + GIVE UP YOUR PTOLOMY, + RISE UP AND FOLLOW ME, + HELIOCENTRICALLY + PTOLEMY'S WRONG. + -- NANCY L. STARK + Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:53:22 2019. diff --git a/G09/Small_core/Molecules/avdz/CH.xyz b/G09/Small_core/Molecules/avdz/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Small_core/Molecules/avdz/CH2_1A1.inp b/G09/Small_core/Molecules/avdz/CH2_1A1.inp new file mode 100644 index 0000000..847b410 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH2_1A1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Small_core/Molecules/avdz/CH2_1A1.out b/G09/Small_core/Molecules/avdz/CH2_1A1.out new file mode 100644 index 0000000..fcbc501 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH2_1A1.out @@ -0,0 +1,1814 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_1A1.inp + Output=CH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6984.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6985. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:53:22 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 CH + H 1 CH 2 HCH + Variables: + CH 1.11793 + HCH 99.85526 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.117929 + 3 1 0 1.101432 0.000000 -0.191345 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.117929 0.000000 + 3 H 1.117929 1.710950 0.000000 + Stoichiometry CH2 + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.179918 + 2 1 0 0.000000 0.855475 -0.539754 + 3 1 0 0.000000 -0.855475 -0.539754 + --------------------------------------------------------------------- + Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 + Leave Link 202 at Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 39 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.339995817360 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.339995817360 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.339995817360 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.339995817360 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.339995817360 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.616613727611 -1.019987452081 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.616613727611 -1.019987452081 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.616613727611 -1.019987452081 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.616613727611 -1.019987452081 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions + 4 alpha electrons 4 beta electrons + nuclear repulsion energy 5.9895466256 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 41 RedAO= T EigKep= 9.72D-04 NBF= 18 4 7 12 + NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 + Leave Link 302 at Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:53:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.9108516532575 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) + (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) + (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) + (A1) (B1) (B2) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 14:53:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1235537. + IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397 + LenX= 33329397 LenY= 33327107 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8637982660035 + DIIS: error= 2.11D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8637982660035 IErMin= 1 ErrMin= 2.11D-02 + ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-02 BMatP= 2.47D-02 + IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.426 Goal= None Shift= 0.000 + GapD= 0.426 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.63D-03 MaxDP=6.83D-02 OVMax= 6.39D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.8827716897564 Delta-E= -0.018973423753 Rises=F Damp=F + DIIS: error= 5.27D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.8827716897564 IErMin= 2 ErrMin= 5.27D-03 + ErrMax= 5.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 2.47D-02 + IDIUse=3 WtCom= 9.47D-01 WtEn= 5.27D-02 + Coeff-Com: 0.829D-01 0.917D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.785D-01 0.922D+00 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=9.08D-04 MaxDP=1.63D-02 DE=-1.90D-02 OVMax= 1.62D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.8839307623285 Delta-E= -0.001159072572 Rises=F Damp=F + DIIS: error= 9.93D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.8839307623285 IErMin= 3 ErrMin= 9.93D-04 + ErrMax= 9.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 1.20D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.93D-03 + Coeff-Com: -0.214D-01 0.698D-01 0.952D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.212D-01 0.691D-01 0.952D+00 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=2.02D-04 MaxDP=3.05D-03 DE=-1.16D-03 OVMax= 3.17D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.8839824907439 Delta-E= -0.000051728415 Rises=F Damp=F + DIIS: error= 2.66D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.8839824907439 IErMin= 4 ErrMin= 2.66D-04 + ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.31D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 + Coeff-Com: 0.641D-02-0.379D-01-0.345D+00 0.138D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.639D-02-0.378D-01-0.344D+00 0.138D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.12D-04 MaxDP=1.86D-03 DE=-5.17D-05 OVMax= 1.39D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.8839861845893 Delta-E= -0.000003693845 Rises=F Damp=F + DIIS: error= 4.98D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.8839861845893 IErMin= 5 ErrMin= 4.98D-05 + ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01 + Coeff: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=2.14D-05 MaxDP=4.26D-04 DE=-3.69D-06 OVMax= 3.77D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.8839863348669 Delta-E= -0.000000150278 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.8839863348669 IErMin= 6 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 3.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01 + Coeff: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=1.55D-05 DE=-1.50D-07 OVMax= 4.77D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.8839863368821 Delta-E= -0.000000002015 Rises=F Damp=F + DIIS: error= 9.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.8839863368821 IErMin= 7 ErrMin= 9.89D-07 + ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00 + Coeff-Com: 0.135D+01 + Coeff: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00 + Coeff: 0.135D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=2.19D-06 DE=-2.02D-09 OVMax= 8.32D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -38.8839863369532 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 2.20D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.8839863369532 IErMin= 8 ErrMin= 2.20D-07 + ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 1.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01 + Coeff-Com: -0.420D+00 0.136D+01 + Coeff: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01 + Coeff: -0.420D+00 0.136D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.05D-07 MaxDP=1.80D-06 DE=-7.11D-11 OVMax= 1.84D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -38.8839863369564 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.38D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.8839863369564 IErMin= 9 ErrMin= 3.38D-08 + ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 7.11D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02 + Coeff-Com: 0.109D+00-0.471D+00 0.137D+01 + Coeff: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02 + Coeff: 0.109D+00-0.471D+00 0.137D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.66D-08 MaxDP=1.49D-07 DE=-3.18D-12 OVMax= 1.95D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -38.8839863369564 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.38D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.8839863369564 IErMin=10 ErrMin= 5.38D-09 + ErrMax= 5.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-16 BMatP= 1.67D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02 + Coeff-Com: -0.292D-01 0.136D+00-0.502D+00 0.139D+01 + Coeff: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02 + Coeff: -0.292D-01 0.136D+00-0.502D+00 0.139D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.80D-09 MaxDP=1.86D-08 DE=-1.42D-14 OVMax= 3.38D-08 + + SCF Done: E(ROHF) = -38.8839863370 A.U. after 10 cycles + NFock= 10 Conv=0.18D-08 -V/T= 2.0026 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.878493632416D+01 PE=-1.022250634712D+02 EE= 1.856659418444D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:53:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 41 + NBasis= 41 NAE= 4 NBE= 4 NFC= 0 NFV= 0 + NROrb= 41 NOA= 4 NOB= 4 NVA= 37 NVB= 37 + + **** Warning!!: The largest alpha MO coefficient is 0.11979737D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11979737D+02 + + Singles contribution to E2= -0.1273639540D-16 + Leave Link 801 at Fri Apr 5 14:53:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33354389 + LASXX= 33954 LTotXX= 33954 LenRXX= 71793 + LTotAB= 37839 MaxLAS= 113324 LenRXY= 0 + NonZer= 105747 LenScr= 720896 LnRSAI= 113324 + LnScr1= 720896 LExtra= 0 Total= 1626909 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33354389 + LASXX= 33954 LTotXX= 33954 LenRXX= 64237 + LTotAB= 30283 MaxLAS= 113324 LenRXY= 0 + NonZer= 98191 LenScr= 720896 LnRSAI= 113324 + LnScr1= 720896 LExtra= 0 Total= 1619353 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3480014126D-02 E2= -0.9094471655D-02 + alpha-beta T2 = 0.3806507532D-01 E2= -0.9990931254D-01 + beta-beta T2 = 0.3480014126D-02 E2= -0.9094471655D-02 + ANorm= 0.1022264693D+01 + E2 = -0.1180982559D+00 EUMP2 = -0.39002084592807D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.38883986337D+02 E(PMP2)= -0.39002084593D+02 + Leave Link 804 at Fri Apr 5 14:53:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.23420692D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9177573D-02 conv= 1.00D-05. + RLE energy= -0.1157943202 + E3= -0.21070916D-01 EROMP3= -0.39023155508D+02 + E4(SDQ)= -0.40891190D-02 ROMP4(SDQ)= -0.39027244627D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11574848 E(Corr)= -38.999734816 + NORM(A)= 0.10212484D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6947108D-01 conv= 1.00D-05. + RLE energy= -0.1187446410 + DE(Corr)= -0.13643402 E(CORR)= -39.020420359 Delta=-2.07D-02 + NORM(A)= 0.10224982D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5394498D-01 conv= 1.00D-05. + RLE energy= -0.1244378854 + DE(Corr)= -0.13719811 E(CORR)= -39.021184450 Delta=-7.64D-04 + NORM(A)= 0.10254946D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2201977D-01 conv= 1.00D-05. + RLE energy= -0.1520090143 + DE(Corr)= -0.13895819 E(CORR)= -39.022944523 Delta=-1.76D-03 + NORM(A)= 0.10476422D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.9299408D-02 conv= 1.00D-05. + RLE energy= -0.1423706555 + DE(Corr)= -0.14757982 E(CORR)= -39.031566157 Delta=-8.62D-03 + NORM(A)= 0.10393618D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0315865D-02 conv= 1.00D-05. + RLE energy= -0.1459063119 + DE(Corr)= -0.14469898 E(CORR)= -39.028685317 Delta= 2.88D-03 + NORM(A)= 0.10434230D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4339028D-03 conv= 1.00D-05. + RLE energy= -0.1458772560 + DE(Corr)= -0.14588361 E(CORR)= -39.029869943 Delta=-1.18D-03 + NORM(A)= 0.10433976D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.9310407D-04 conv= 1.00D-05. + RLE energy= -0.1458480467 + DE(Corr)= -0.14586386 E(CORR)= -39.029850194 Delta= 1.97D-05 + NORM(A)= 0.10433523D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.7892052D-04 conv= 1.00D-05. + RLE energy= -0.1458522301 + DE(Corr)= -0.14584926 E(CORR)= -39.029835594 Delta= 1.46D-05 + NORM(A)= 0.10433674D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1546903D-04 conv= 1.00D-05. + RLE energy= -0.1458530919 + DE(Corr)= -0.14585220 E(CORR)= -39.029838538 Delta=-2.94D-06 + NORM(A)= 0.10433711D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.7321500D-05 conv= 1.00D-05. + RLE energy= -0.1458532366 + DE(Corr)= -0.14585302 E(CORR)= -39.029839358 Delta=-8.20D-07 + NORM(A)= 0.10433720D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0106893D-05 conv= 1.00D-05. + RLE energy= -0.1458531450 + DE(Corr)= -0.14585319 E(CORR)= -39.029839525 Delta=-1.67D-07 + NORM(A)= 0.10433718D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.5946827D-06 conv= 1.00D-05. + RLE energy= -0.1458530827 + DE(Corr)= -0.14585311 E(CORR)= -39.029839447 Delta= 7.79D-08 + NORM(A)= 0.10433717D+01 + CI/CC converged in 13 iterations to DelEn= 7.79D-08 Conv= 1.00D-07 ErrA1= 4.59D-06 Conv= 1.00D-05 + Largest amplitude= 9.10D-02 + Time for triples= 18.35 seconds. + T4(CCSD)= -0.36548290D-02 + T5(CCSD)= 0.51613016D-04 + CCSD(T)= -0.39033442663D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:54:11 2019, MaxMem= 33554432 cpu: 21.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) + (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) + (A1) (B1) (A2) (B2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.30474 -0.89242 -0.55730 -0.39900 + Alpha virt. eigenvalues -- 0.02567 0.03538 0.06032 0.11871 0.15104 + Alpha virt. eigenvalues -- 0.15169 0.17861 0.28777 0.30202 0.34294 + Alpha virt. eigenvalues -- 0.36543 0.38751 0.45143 0.50775 0.54834 + Alpha virt. eigenvalues -- 0.57303 0.57344 0.60870 0.61197 0.65114 + Alpha virt. eigenvalues -- 0.91907 0.91934 0.93961 0.98679 1.33201 + Alpha virt. eigenvalues -- 1.51685 1.57330 1.57990 1.68470 1.96581 + Alpha virt. eigenvalues -- 2.06353 2.13065 2.16473 2.16721 2.38569 + Alpha virt. eigenvalues -- 2.68285 2.78239 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V + Eigenvalues -- -11.30474 -0.89242 -0.55730 -0.39900 0.02567 + 1 1 C 1S 0.99777 -0.18125 0.00000 -0.09196 0.00000 + 2 2S 0.01847 0.39306 0.00000 0.21639 0.00000 + 3 3S -0.02257 0.28685 0.00000 0.41424 0.00000 + 4 4S -0.00629 -0.02120 0.00000 0.09602 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.34980 + 6 5PY 0.00000 0.00000 0.44055 0.00000 0.00000 + 7 5PZ -0.00299 -0.12628 0.00000 0.49597 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.33983 + 9 6PY 0.00000 0.00000 0.16249 0.00000 0.00000 + 10 6PZ 0.00707 -0.00387 0.00000 0.32689 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.58116 + 12 7PY 0.00000 0.00000 -0.01521 0.00000 0.00000 + 13 7PZ 0.00126 0.00372 0.00000 0.04262 0.00000 + 14 8D 0 0.00056 0.00719 0.00000 -0.02433 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01026 + 16 8D-1 0.00000 0.00000 -0.04530 0.00000 0.00000 + 17 8D+2 -0.00107 -0.00711 0.00000 0.00817 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00032 -0.00439 0.00000 -0.02680 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.05685 + 21 9D-1 0.00000 0.00000 0.00013 0.00000 0.00000 + 22 9D+2 0.00139 -0.00096 0.00000 0.00010 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00001 0.24465 0.31972 -0.15623 0.00000 + 25 2S 0.01110 0.05304 0.19413 -0.10363 0.00000 + 26 3S 0.00118 0.00819 0.03271 -0.01336 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01653 + 28 4PY 0.00071 -0.02505 -0.00835 0.01104 0.00000 + 29 4PZ -0.00054 0.01611 0.01724 0.00619 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00778 + 31 5PY -0.00271 -0.01049 -0.02156 0.00756 0.00000 + 32 5PZ 0.00226 -0.00227 0.01462 -0.00251 0.00000 + 33 3 H 1S 0.00001 0.24465 -0.31972 -0.15623 0.00000 + 34 2S 0.01110 0.05304 -0.19413 -0.10363 0.00000 + 35 3S 0.00118 0.00819 -0.03271 -0.01336 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01653 + 37 4PY -0.00071 0.02505 -0.00835 -0.01104 0.00000 + 38 4PZ -0.00054 0.01611 -0.01724 0.00619 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00778 + 40 5PY 0.00271 0.01049 -0.02156 -0.00756 0.00000 + 41 5PZ 0.00226 -0.00227 -0.01462 -0.00251 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (A1)--V (B2)--V (B1)--V + Eigenvalues -- 0.03538 0.06032 0.11871 0.15104 0.15169 + 1 1 C 1S -0.03233 0.00000 -0.01938 0.00000 0.00000 + 2 2S 0.04395 0.00000 -0.01896 0.00000 0.00000 + 3 3S 0.73427 0.00000 0.64532 0.00000 0.00000 + 4 4S 2.69986 0.00000 2.22924 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.34087 + 6 5PY 0.00000 -0.08036 0.00000 0.06787 0.00000 + 7 5PZ -0.04139 0.00000 0.14782 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.44257 + 9 6PY 0.00000 -0.13136 0.00000 -1.40853 0.00000 + 10 6PZ -0.35893 0.00000 -0.16180 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 1.13748 + 12 7PY 0.00000 -1.29717 0.00000 -3.58033 0.00000 + 13 7PZ -0.49635 0.00000 -1.72574 0.00000 0.00000 + 14 8D 0 0.00160 0.00000 -0.02327 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.03173 + 16 8D-1 0.00000 -0.00318 0.00000 -0.02995 0.00000 + 17 8D+2 0.00328 0.00000 0.00438 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01490 0.00000 0.18907 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.13046 + 21 9D-1 0.00000 0.03994 0.00000 0.51397 0.00000 + 22 9D+2 -0.07968 0.00000 -0.04443 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00131 -0.02116 -0.03318 0.09706 0.00000 + 25 2S -0.67774 0.16786 -0.90970 2.99102 0.00000 + 26 3S -1.52446 3.93733 -0.77929 4.28162 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00164 + 28 4PY -0.00416 0.00745 0.01187 -0.00613 0.00000 + 29 4PZ 0.00435 -0.00962 -0.01030 0.00250 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.25942 + 31 5PY 0.13818 -0.07019 0.16373 -0.53315 0.00000 + 32 5PZ -0.12421 0.06837 0.07697 0.46520 0.00000 + 33 3 H 1S 0.00131 0.02116 -0.03318 -0.09706 0.00000 + 34 2S -0.67774 -0.16786 -0.90970 -2.99102 0.00000 + 35 3S -1.52446 -3.93733 -0.77929 -4.28162 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00164 + 37 4PY 0.00416 0.00745 -0.01187 -0.00613 0.00000 + 38 4PZ 0.00435 0.00962 -0.01030 -0.00250 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.25942 + 40 5PY -0.13818 -0.07019 -0.16373 -0.53315 0.00000 + 41 5PZ -0.12421 -0.06837 0.07697 -0.46520 0.00000 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V + Eigenvalues -- 0.17861 0.28777 0.30202 0.34294 0.36543 + 1 1 C 1S 0.05115 0.00000 -0.05160 -0.01331 0.00000 + 2 2S -0.25212 0.00000 0.06589 0.00898 0.00000 + 3 3S 1.75398 0.00000 0.57592 -0.02294 0.00000 + 4 4S 6.71625 0.00000 2.25697 1.97710 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.33999 0.00000 0.00000 0.00000 + 7 5PZ 0.05694 0.00000 -0.18024 -0.18922 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.86928 0.00000 0.00000 0.00000 + 10 6PZ -1.11271 0.00000 -0.33009 -1.30571 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.68786 0.00000 0.00000 0.00000 + 13 7PZ -0.98724 0.00000 -0.46786 -0.84776 0.00000 + 14 8D 0 0.01431 0.00000 0.03487 -0.02225 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.01171 0.00000 0.00000 0.00000 + 17 8D+2 0.00031 0.00000 0.01910 -0.03514 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.02497 + 19 9D 0 -0.05173 0.00000 -0.21595 0.37959 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.08911 0.00000 0.00000 0.00000 + 22 9D+2 -0.25903 0.00000 -0.07503 0.30903 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.04092 + 24 2 H 1S -0.02186 -0.10066 -0.09095 -0.02087 0.00000 + 25 2S -2.36620 -1.16800 -1.51663 -0.93956 0.00000 + 26 3S -2.01507 1.84991 -0.33352 -0.40201 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.02096 + 28 4PY 0.02404 0.01284 0.01468 0.01504 0.00000 + 29 4PZ -0.00988 -0.00893 -0.00815 -0.01495 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 1.01819 + 31 5PY 0.48836 -0.21353 -0.54131 0.48152 0.00000 + 32 5PZ -0.56544 0.33000 -0.23040 0.99945 0.00000 + 33 3 H 1S -0.02186 0.10066 -0.09095 -0.02087 0.00000 + 34 2S -2.36620 1.16800 -1.51663 -0.93956 0.00000 + 35 3S -2.01507 -1.84991 -0.33352 -0.40201 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.02096 + 37 4PY -0.02404 0.01284 -0.01468 -0.01504 0.00000 + 38 4PZ -0.00988 0.00893 -0.00815 -0.01495 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -1.01819 + 40 5PY -0.48836 -0.21353 0.54131 -0.48152 0.00000 + 41 5PZ -0.56544 -0.33000 -0.23040 0.99945 0.00000 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- 0.38751 0.45143 0.50775 0.54834 0.57303 + 1 1 C 1S 0.00000 0.00000 -0.07909 0.00000 -0.12369 + 2 2S 0.00000 0.00000 -0.09360 0.00000 -0.06837 + 3 3S 0.00000 0.00000 4.96259 0.00000 8.87418 + 4 4S 0.00000 0.00000 5.82215 0.00000 3.14698 + 5 5PX 0.15543 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.02645 0.00000 0.07721 0.00000 + 7 5PZ 0.00000 0.00000 -0.17065 0.00000 -0.01622 + 8 6PX 1.18877 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -4.95213 0.00000 -2.29713 0.00000 + 10 6PZ 0.00000 0.00000 -2.10644 0.00000 -2.58859 + 11 7PX 0.33949 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -2.36994 0.00000 -0.35120 0.00000 + 13 7PZ 0.00000 0.00000 -1.43411 0.00000 -0.22570 + 14 8D 0 0.00000 0.00000 -0.01089 0.00000 0.01195 + 15 8D+1 0.00374 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.05817 0.00000 -0.00411 0.00000 + 17 8D+2 0.00000 0.00000 0.01331 0.00000 -0.03245 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.68283 0.00000 -0.14228 + 20 9D+1 0.07516 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 1.57324 0.00000 1.39122 0.00000 + 22 9D+2 0.00000 0.00000 -1.04903 0.00000 0.35888 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.10724 0.05242 -0.08273 -0.07272 + 25 2S 0.00000 8.27074 -4.74045 6.13284 -4.92836 + 26 3S 0.00000 1.87957 -1.26642 0.17062 -0.72765 + 27 4PX 0.02028 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 -0.01111 0.00299 0.02712 0.00411 + 29 4PZ 0.00000 0.01954 0.00135 0.03559 0.00411 + 30 5PX -1.02989 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 -1.46331 0.88090 -2.70720 2.07421 + 32 5PZ 0.00000 2.02199 -0.56145 -0.07712 -1.79713 + 33 3 H 1S 0.00000 0.10724 0.05242 0.08273 -0.07272 + 34 2S 0.00000 -8.27074 -4.74045 -6.13284 -4.92836 + 35 3S 0.00000 -1.87957 -1.26642 -0.17062 -0.72765 + 36 4PX 0.02028 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.01111 -0.00299 0.02712 -0.00411 + 38 4PZ 0.00000 -0.01954 0.00135 -0.03559 0.00411 + 39 5PX -1.02989 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -1.46331 -0.88090 -2.70720 -2.07421 + 41 5PZ 0.00000 -2.02199 -0.56145 0.07712 -1.79713 + 21 22 23 24 25 + (B1)--V (B2)--V (A2)--V (A1)--V (B2)--V + Eigenvalues -- 0.57344 0.60870 0.61197 0.65114 0.91907 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.04857 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.06666 0.00000 + 3 3S 0.00000 0.00000 0.00000 2.56633 0.00000 + 4 4S 0.00000 0.00000 0.00000 2.18184 0.00000 + 5 5PX -0.25260 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.17666 0.00000 0.00000 0.83235 + 7 5PZ 0.00000 0.00000 0.00000 0.15729 0.00000 + 8 6PX -1.45473 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -6.01471 0.00000 0.00000 -3.29080 + 10 6PZ 0.00000 0.00000 0.00000 0.15067 0.00000 + 11 7PX -0.60870 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.55594 0.00000 0.00000 0.40999 + 13 7PZ 0.00000 0.00000 0.00000 0.10528 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.03533 0.00000 + 15 8D+1 -0.04580 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.03091 0.00000 0.00000 0.32595 + 17 8D+2 0.00000 0.00000 0.00000 0.02627 0.00000 + 18 8D-2 0.00000 0.00000 -0.06145 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -2.04168 0.00000 + 20 9D+1 1.65803 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.17073 0.00000 0.00000 -0.16039 + 22 9D+2 0.00000 0.00000 0.00000 -1.45712 0.00000 + 23 9D-2 0.00000 0.00000 1.98449 0.00000 0.00000 + 24 2 H 1S 0.00000 0.11481 0.00000 -0.00100 -0.41262 + 25 2S 0.00000 10.27877 0.00000 -2.17472 4.24791 + 26 3S 0.00000 0.73089 0.00000 -0.41573 -0.96583 + 27 4PX -0.02206 0.00000 0.01774 0.00000 0.00000 + 28 4PY 0.00000 0.00902 0.00000 0.00903 -0.14868 + 29 4PZ 0.00000 0.00089 0.00000 0.01769 0.20134 + 30 5PX 1.48433 0.00000 -1.64322 0.00000 0.00000 + 31 5PY 0.00000 -4.02332 0.00000 -0.60630 -1.03916 + 32 5PZ 0.00000 2.79866 0.00000 -1.68470 0.86640 + 33 3 H 1S 0.00000 -0.11481 0.00000 -0.00100 0.41262 + 34 2S 0.00000 -10.27877 0.00000 -2.17472 -4.24791 + 35 3S 0.00000 -0.73089 0.00000 -0.41573 0.96583 + 36 4PX -0.02206 0.00000 -0.01774 0.00000 0.00000 + 37 4PY 0.00000 0.00902 0.00000 -0.00903 -0.14868 + 38 4PZ 0.00000 -0.00089 0.00000 0.01769 -0.20134 + 39 5PX 1.48433 0.00000 1.64322 0.00000 0.00000 + 40 5PY 0.00000 -4.02332 0.00000 0.60630 -1.03916 + 41 5PZ 0.00000 -2.79866 0.00000 -1.68470 -0.86640 + 26 27 28 29 30 + (B1)--V (A1)--V (A1)--V (B2)--V (A2)--V + Eigenvalues -- 0.91934 0.93961 0.98679 1.33201 1.51685 + 1 1 C 1S 0.00000 -0.00495 0.05010 0.00000 0.00000 + 2 2S 0.00000 -0.21624 -0.70920 0.00000 0.00000 + 3 3S 0.00000 1.99539 1.73992 0.00000 0.00000 + 4 4S 0.00000 2.75985 -0.91512 0.00000 0.00000 + 5 5PX -1.09891 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.60696 0.00000 + 7 5PZ 0.00000 0.89217 -0.47063 0.00000 0.00000 + 8 6PX 2.41684 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -8.08879 0.00000 + 10 6PZ 0.00000 -2.56755 1.74522 0.00000 0.00000 + 11 7PX -0.15158 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -1.36275 0.00000 + 13 7PZ 0.00000 -0.59465 0.04233 0.00000 0.00000 + 14 8D 0 0.00000 0.05270 -0.00508 0.00000 0.00000 + 15 8D+1 -0.00061 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.40698 0.00000 + 17 8D+2 0.00000 -0.21342 -0.19614 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.77281 + 19 9D 0 0.00000 0.79226 -0.94348 0.00000 0.00000 + 20 9D+1 -0.78694 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 2.71490 0.00000 + 22 9D+2 0.00000 0.24892 0.14607 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.62306 + 24 2 H 1S 0.00000 0.40618 0.75951 0.92111 0.00000 + 25 2S 0.00000 -2.47575 -0.58413 10.07313 0.00000 + 26 3S 0.00000 -0.47928 0.26347 0.89613 0.00000 + 27 4PX -0.06671 0.00000 0.00000 0.00000 0.43830 + 28 4PY 0.00000 0.20401 0.11087 -0.09948 0.00000 + 29 4PZ 0.00000 -0.09031 -0.03354 -0.03551 0.00000 + 30 5PX -0.95266 0.00000 0.00000 0.00000 -0.00937 + 31 5PY 0.00000 0.52697 -0.19602 -2.06111 0.00000 + 32 5PZ 0.00000 0.42728 -0.92079 1.99338 0.00000 + 33 3 H 1S 0.00000 0.40618 0.75951 -0.92111 0.00000 + 34 2S 0.00000 -2.47575 -0.58413 -10.07313 0.00000 + 35 3S 0.00000 -0.47928 0.26347 -0.89613 0.00000 + 36 4PX -0.06671 0.00000 0.00000 0.00000 -0.43830 + 37 4PY 0.00000 -0.20401 -0.11087 -0.09948 0.00000 + 38 4PZ 0.00000 -0.09031 -0.03354 0.03551 0.00000 + 39 5PX -0.95266 0.00000 0.00000 0.00000 0.00937 + 40 5PY 0.00000 -0.52697 0.19602 -2.06111 0.00000 + 41 5PZ 0.00000 0.42728 -0.92079 -1.99338 0.00000 + 31 32 33 34 35 + (A1)--V (B1)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- 1.57330 1.57990 1.68470 1.96581 2.06353 + 1 1 C 1S -0.04476 0.00000 -0.11846 0.00000 -0.18145 + 2 2S -0.72764 0.00000 -1.64377 0.00000 -2.25508 + 3 3S 4.27234 0.00000 8.92632 0.00000 11.97974 + 4 4S 1.18364 0.00000 3.71681 0.00000 2.91111 + 5 5PX 0.00000 0.10121 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.16313 0.00000 + 7 5PZ 0.00135 0.00000 0.09226 0.00000 0.17449 + 8 6PX 0.00000 0.32337 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.98841 0.00000 + 10 6PZ -0.34451 0.00000 -3.13850 0.00000 -4.06576 + 11 7PX 0.00000 -0.01743 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.07677 0.00000 + 13 7PZ -0.15648 0.00000 -0.82597 0.00000 -0.46030 + 14 8D 0 0.69611 0.00000 -0.54490 0.00000 0.00037 + 15 8D+1 0.00000 0.86634 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.39256 0.00000 + 17 8D+2 0.25192 0.00000 0.66116 0.00000 -0.83312 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -1.23274 0.00000 0.47837 0.00000 0.34153 + 20 9D+1 0.00000 -0.68037 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.58606 0.00000 + 22 9D+2 -0.78100 0.00000 -0.96548 0.00000 -0.27827 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.03014 0.00000 -0.24131 0.02892 -0.96440 + 25 2S -2.28126 0.00000 -5.22665 1.93027 -5.67500 + 26 3S -0.20798 0.00000 -0.70470 -0.19930 -0.55356 + 27 4PX 0.00000 -0.39947 0.00000 0.00000 0.00000 + 28 4PY -0.22097 0.00000 0.14252 0.44372 -0.13507 + 29 4PZ -0.39576 0.00000 -0.08862 0.67717 0.03165 + 30 5PX 0.00000 -0.09011 0.00000 0.00000 0.00000 + 31 5PY 0.23916 0.00000 1.10111 -0.83911 1.80783 + 32 5PZ -1.00561 0.00000 -0.87288 -0.21794 -1.26307 + 33 3 H 1S 0.03014 0.00000 -0.24131 -0.02892 -0.96440 + 34 2S -2.28126 0.00000 -5.22665 -1.93027 -5.67500 + 35 3S -0.20798 0.00000 -0.70470 0.19930 -0.55356 + 36 4PX 0.00000 -0.39947 0.00000 0.00000 0.00000 + 37 4PY 0.22097 0.00000 -0.14252 0.44372 0.13507 + 38 4PZ -0.39576 0.00000 -0.08862 -0.67717 0.03165 + 39 5PX 0.00000 -0.09011 0.00000 0.00000 0.00000 + 40 5PY -0.23916 0.00000 -1.10111 -0.83911 -1.80783 + 41 5PZ -1.00561 0.00000 -0.87288 0.21794 -1.26307 + 36 37 38 39 40 + (B1)--V (A2)--V (B2)--V (A1)--V (A1)--V + Eigenvalues -- 2.13065 2.16473 2.16721 2.38569 2.68285 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.06360 -0.09319 + 2 2S 0.00000 0.00000 0.00000 -0.75406 0.54282 + 3 3S 0.00000 0.00000 0.00000 4.08211 3.42588 + 4 4S 0.00000 0.00000 0.00000 1.42873 1.04424 + 5 5PX -0.25206 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.62581 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.08492 -0.91707 + 8 6PX 0.33983 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -5.94125 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 -1.37309 -1.59846 + 11 7PX 0.24526 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.46257 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 -0.09692 -0.24908 + 14 8D 0 0.00000 0.00000 0.00000 0.98647 0.19337 + 15 8D+1 0.89654 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.65820 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.44029 -0.78518 + 18 8D-2 0.00000 1.02907 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.24880 0.25385 + 20 9D+1 -0.45791 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 1.26080 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.45728 -0.02507 + 23 9D-2 0.00000 -0.65640 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.87186 -0.26884 -1.07248 + 25 2S 0.00000 0.00000 7.47906 -2.20407 -1.79790 + 26 3S 0.00000 0.00000 0.36415 -0.25863 -0.14033 + 27 4PX 0.78950 -0.76252 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.54021 0.53498 0.92992 + 29 4PZ 0.00000 0.00000 -0.11538 0.67907 -0.68961 + 30 5PX -0.54184 0.66907 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 -2.25535 0.26566 0.32800 + 32 5PZ 0.00000 0.00000 1.66500 -0.75229 -0.04595 + 33 3 H 1S 0.00000 0.00000 -0.87186 -0.26884 -1.07248 + 34 2S 0.00000 0.00000 -7.47906 -2.20407 -1.79790 + 35 3S 0.00000 0.00000 -0.36415 -0.25863 -0.14033 + 36 4PX 0.78950 0.76252 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.00000 0.54021 -0.53498 -0.92992 + 38 4PZ 0.00000 0.00000 0.11538 0.67907 -0.68961 + 39 5PX -0.54184 -0.66907 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00000 -2.25535 -0.26566 -0.32800 + 41 5PZ 0.00000 0.00000 -1.66500 -0.75229 -0.04595 + 41 + (B2)--V + Eigenvalues -- 2.78239 + 1 1 C 1S 0.00000 + 2 2S 0.00000 + 3 3S 0.00000 + 4 4S 0.00000 + 5 5PX 0.00000 + 6 5PY -1.09047 + 7 5PZ 0.00000 + 8 6PX 0.00000 + 9 6PY -2.73304 + 10 6PZ 0.00000 + 11 7PX 0.00000 + 12 7PY 0.10924 + 13 7PZ 0.00000 + 14 8D 0 0.00000 + 15 8D+1 0.00000 + 16 8D-1 1.59585 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 0.00000 + 20 9D+1 0.00000 + 21 9D-1 0.30890 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 H 1S 1.42240 + 25 2S 2.78043 + 26 3S -0.38211 + 27 4PX 0.00000 + 28 4PY -0.83334 + 29 4PZ 0.76414 + 30 5PX 0.00000 + 31 5PY -0.57109 + 32 5PZ 0.55819 + 33 3 H 1S -1.42240 + 34 2S -2.78043 + 35 3S 0.38211 + 36 4PX 0.00000 + 37 4PY -0.83334 + 38 4PZ -0.76414 + 39 5PX 0.00000 + 40 5PY -0.57109 + 41 5PZ -0.55819 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03686 + 2 2S -0.07271 0.20167 + 3 3S -0.11261 0.20197 0.25439 + 4 4S -0.01126 0.01233 0.03383 0.00971 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02570 0.05763 0.16930 0.05032 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02230 0.06935 0.13414 0.03142 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00333 0.01071 0.01869 0.00401 0.00000 + 14 8D 0 0.00149 -0.00243 -0.00803 -0.00249 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00053 -0.00105 0.00137 0.00094 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00294 -0.00753 -0.01236 -0.00248 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00155 -0.00033 -0.00027 0.00002 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000 + 25 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000 + 26 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00424 -0.00745 -0.00263 0.00159 0.00000 + 29 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00150 -0.00254 0.00018 0.00097 0.00000 + 32 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000 + 33 3 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000 + 34 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000 + 35 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00424 0.00745 0.00263 -0.00159 0.00000 + 38 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00150 0.00254 -0.00018 -0.00097 0.00000 + 41 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000 + 6 7 8 9 10 + 6 5PY 0.19408 + 7 5PZ 0.00000 0.26195 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.07158 0.00000 0.00000 0.02640 + 10 6PZ 0.00000 0.16260 0.00000 0.00000 0.10692 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.00670 0.00000 0.00000 -0.00247 0.00000 + 13 7PZ 0.00000 0.02066 0.00000 0.00000 0.01393 + 14 8D 0 0.00000 -0.01298 0.00000 0.00000 -0.00798 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.01996 0.00000 0.00000 -0.00736 0.00000 + 17 8D+2 0.00000 0.00495 0.00000 0.00000 0.00269 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.01274 0.00000 0.00000 -0.00875 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00006 0.00000 0.00000 0.00002 0.00000 + 22 9D+2 0.00000 0.00017 0.00000 0.00000 0.00005 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.14085 -0.10838 0.00000 0.05195 -0.05202 + 25 2S 0.08552 -0.05813 0.00000 0.03154 -0.03400 + 26 3S 0.01441 -0.00767 0.00000 0.00532 -0.00439 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00368 0.00864 0.00000 -0.00136 0.00371 + 29 4PZ 0.00760 0.00104 0.00000 0.00280 0.00196 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00950 0.00508 0.00000 -0.00350 0.00249 + 32 5PZ 0.00644 -0.00097 0.00000 0.00238 -0.00080 + 33 3 H 1S -0.14085 -0.10838 0.00000 -0.05195 -0.05202 + 34 2S -0.08552 -0.05813 0.00000 -0.03154 -0.03400 + 35 3S -0.01441 -0.00767 0.00000 -0.00532 -0.00439 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00368 -0.00864 0.00000 -0.00136 -0.00371 + 38 4PZ -0.00760 0.00104 0.00000 -0.00280 0.00196 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00950 -0.00508 0.00000 -0.00350 -0.00249 + 41 5PZ -0.00644 -0.00097 0.00000 -0.00238 -0.00080 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00023 + 13 7PZ 0.00000 0.00000 0.00183 + 14 8D 0 0.00000 0.00000 -0.00101 0.00064 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00069 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00032 -0.00025 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00116 0.00062 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00486 -0.00575 0.00556 0.00000 + 25 2S 0.00000 -0.00295 -0.00421 0.00291 0.00000 + 26 3S 0.00000 -0.00050 -0.00054 0.00038 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00013 0.00038 -0.00045 0.00000 + 29 4PZ 0.00000 -0.00026 0.00032 -0.00004 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00033 0.00028 -0.00026 0.00000 + 32 5PZ 0.00000 -0.00022 -0.00011 0.00005 0.00000 + 33 3 H 1S 0.00000 0.00486 -0.00575 0.00556 0.00000 + 34 2S 0.00000 0.00295 -0.00421 0.00291 0.00000 + 35 3S 0.00000 0.00050 -0.00054 0.00038 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.00013 -0.00038 0.00045 0.00000 + 38 4PZ 0.00000 0.00026 0.00032 -0.00004 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00033 -0.00028 0.00026 0.00000 + 41 5PZ 0.00000 0.00022 -0.00011 0.00005 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00205 + 17 8D+2 0.00000 0.00012 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00019 0.00000 0.00074 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.01448 -0.00302 0.00000 0.00311 0.00000 + 25 2S -0.00879 -0.00124 0.00000 0.00254 0.00000 + 26 3S -0.00148 -0.00017 0.00000 0.00032 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00038 0.00027 0.00000 -0.00019 0.00000 + 29 4PZ -0.00078 -0.00006 0.00000 -0.00024 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00098 0.00014 0.00000 -0.00016 0.00000 + 32 5PZ -0.00066 -0.00001 0.00000 0.00008 0.00000 + 33 3 H 1S 0.01448 -0.00302 0.00000 0.00311 0.00000 + 34 2S 0.00879 -0.00124 0.00000 0.00254 0.00000 + 35 3S 0.00148 -0.00017 0.00000 0.00032 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00038 -0.00027 0.00000 0.00019 0.00000 + 38 4PZ 0.00078 -0.00006 0.00000 -0.00024 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00098 -0.00014 0.00000 0.00016 0.00000 + 41 5PZ 0.00066 -0.00001 0.00000 0.00008 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00004 -0.00025 0.00000 0.18648 + 25 2S 0.00002 -0.00005 0.00000 0.09123 0.05136 + 26 3S 0.00000 -0.00001 0.00000 0.01455 0.00818 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00003 0.00000 -0.01052 -0.00409 + 29 4PZ 0.00000 -0.00002 0.00000 0.00849 0.00355 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00001 0.00000 -0.01064 -0.00556 + 32 5PZ 0.00000 0.00001 0.00000 0.00451 0.00300 + 33 3 H 1S -0.00004 -0.00025 0.00000 -0.01796 -0.03290 + 34 2S -0.00002 -0.00005 0.00000 -0.03290 -0.02401 + 35 3S 0.00000 -0.00001 0.00000 -0.00637 -0.00452 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.00003 0.00000 0.00518 0.00084 + 38 4PZ 0.00000 -0.00002 0.00000 -0.00254 -0.00314 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -0.00001 0.00000 -0.00314 -0.00282 + 41 5PZ 0.00000 0.00001 0.00000 -0.00484 -0.00267 + 26 27 28 29 30 + 26 3S 0.00132 + 27 4PX 0.00000 0.00000 + 28 4PY -0.00062 0.00000 0.00082 + 29 4PZ 0.00061 0.00000 -0.00048 0.00060 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00090 0.00000 0.00052 -0.00049 0.00000 + 32 5PZ 0.00050 0.00000 -0.00009 0.00020 0.00000 + 33 3 H 1S -0.00637 0.00000 -0.00518 -0.00254 0.00000 + 34 2S -0.00452 0.00000 -0.00084 -0.00314 0.00000 + 35 3S -0.00082 0.00000 -0.00008 -0.00052 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00008 0.00000 -0.00068 0.00019 0.00000 + 38 4PZ -0.00052 0.00000 -0.00019 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00052 0.00000 -0.00016 -0.00025 0.00000 + 41 5PZ -0.00046 0.00000 0.00015 -0.00031 0.00000 + 31 32 33 34 35 + 31 5PY 0.00064 + 32 5PZ -0.00032 0.00023 + 33 3 H 1S 0.00314 -0.00484 0.18648 + 34 2S 0.00282 -0.00267 0.09123 0.05136 + 35 3S 0.00052 -0.00046 0.01455 0.00818 0.00132 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00016 -0.00015 0.01052 0.00409 0.00062 + 38 4PZ 0.00025 -0.00031 0.00849 0.00355 0.00061 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00029 -0.00031 0.01064 0.00556 0.00090 + 41 5PZ 0.00031 -0.00020 0.00451 0.00300 0.00050 + 36 37 38 39 40 + 36 4PX 0.00000 + 37 4PY 0.00000 0.00082 + 38 4PZ 0.00000 0.00048 0.00060 + 39 5PX 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00052 0.00049 0.00000 0.00064 + 41 5PZ 0.00000 0.00009 0.00020 0.00000 0.00032 + 41 + 41 5PZ 0.00023 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03686 + 2 2S -0.07271 0.20167 + 3 3S -0.11261 0.20197 0.25439 + 4 4S -0.01126 0.01233 0.03383 0.00971 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02570 0.05763 0.16930 0.05032 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02230 0.06935 0.13414 0.03142 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00333 0.01071 0.01869 0.00401 0.00000 + 14 8D 0 0.00149 -0.00243 -0.00803 -0.00249 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00053 -0.00105 0.00137 0.00094 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00294 -0.00753 -0.01236 -0.00248 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00155 -0.00033 -0.00027 0.00002 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000 + 25 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000 + 26 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00424 -0.00745 -0.00263 0.00159 0.00000 + 29 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00150 -0.00254 0.00018 0.00097 0.00000 + 32 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000 + 33 3 H 1S -0.02996 0.06236 0.00546 -0.02019 0.00000 + 34 2S 0.01100 -0.00137 -0.02796 -0.01114 0.00000 + 35 3S 0.00092 0.00035 -0.00321 -0.00146 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00424 0.00745 0.00263 -0.00159 0.00000 + 38 4PZ -0.00403 0.00766 0.00720 0.00026 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00150 0.00254 -0.00018 -0.00097 0.00000 + 41 5PZ 0.00290 -0.00140 -0.00174 -0.00021 0.00000 + 6 7 8 9 10 + 6 5PY 0.19408 + 7 5PZ 0.00000 0.26195 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.07158 0.00000 0.00000 0.02640 + 10 6PZ 0.00000 0.16260 0.00000 0.00000 0.10692 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.00670 0.00000 0.00000 -0.00247 0.00000 + 13 7PZ 0.00000 0.02066 0.00000 0.00000 0.01393 + 14 8D 0 0.00000 -0.01298 0.00000 0.00000 -0.00798 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.01996 0.00000 0.00000 -0.00736 0.00000 + 17 8D+2 0.00000 0.00495 0.00000 0.00000 0.00269 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.01274 0.00000 0.00000 -0.00875 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00006 0.00000 0.00000 0.00002 0.00000 + 22 9D+2 0.00000 0.00017 0.00000 0.00000 0.00005 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.14085 -0.10838 0.00000 0.05195 -0.05202 + 25 2S 0.08552 -0.05813 0.00000 0.03154 -0.03400 + 26 3S 0.01441 -0.00767 0.00000 0.00532 -0.00439 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00368 0.00864 0.00000 -0.00136 0.00371 + 29 4PZ 0.00760 0.00104 0.00000 0.00280 0.00196 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00950 0.00508 0.00000 -0.00350 0.00249 + 32 5PZ 0.00644 -0.00097 0.00000 0.00238 -0.00080 + 33 3 H 1S -0.14085 -0.10838 0.00000 -0.05195 -0.05202 + 34 2S -0.08552 -0.05813 0.00000 -0.03154 -0.03400 + 35 3S -0.01441 -0.00767 0.00000 -0.00532 -0.00439 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00368 -0.00864 0.00000 -0.00136 -0.00371 + 38 4PZ -0.00760 0.00104 0.00000 -0.00280 0.00196 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00950 -0.00508 0.00000 -0.00350 -0.00249 + 41 5PZ -0.00644 -0.00097 0.00000 -0.00238 -0.00080 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00023 + 13 7PZ 0.00000 0.00000 0.00183 + 14 8D 0 0.00000 0.00000 -0.00101 0.00064 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00069 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00032 -0.00025 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00116 0.00062 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00486 -0.00575 0.00556 0.00000 + 25 2S 0.00000 -0.00295 -0.00421 0.00291 0.00000 + 26 3S 0.00000 -0.00050 -0.00054 0.00038 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00013 0.00038 -0.00045 0.00000 + 29 4PZ 0.00000 -0.00026 0.00032 -0.00004 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00033 0.00028 -0.00026 0.00000 + 32 5PZ 0.00000 -0.00022 -0.00011 0.00005 0.00000 + 33 3 H 1S 0.00000 0.00486 -0.00575 0.00556 0.00000 + 34 2S 0.00000 0.00295 -0.00421 0.00291 0.00000 + 35 3S 0.00000 0.00050 -0.00054 0.00038 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.00013 -0.00038 0.00045 0.00000 + 38 4PZ 0.00000 0.00026 0.00032 -0.00004 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00033 -0.00028 0.00026 0.00000 + 41 5PZ 0.00000 0.00022 -0.00011 0.00005 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00205 + 17 8D+2 0.00000 0.00012 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00019 0.00000 0.00074 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.01448 -0.00302 0.00000 0.00311 0.00000 + 25 2S -0.00879 -0.00124 0.00000 0.00254 0.00000 + 26 3S -0.00148 -0.00017 0.00000 0.00032 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00038 0.00027 0.00000 -0.00019 0.00000 + 29 4PZ -0.00078 -0.00006 0.00000 -0.00024 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00098 0.00014 0.00000 -0.00016 0.00000 + 32 5PZ -0.00066 -0.00001 0.00000 0.00008 0.00000 + 33 3 H 1S 0.01448 -0.00302 0.00000 0.00311 0.00000 + 34 2S 0.00879 -0.00124 0.00000 0.00254 0.00000 + 35 3S 0.00148 -0.00017 0.00000 0.00032 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00038 -0.00027 0.00000 0.00019 0.00000 + 38 4PZ 0.00078 -0.00006 0.00000 -0.00024 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00098 -0.00014 0.00000 0.00016 0.00000 + 41 5PZ 0.00066 -0.00001 0.00000 0.00008 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00004 -0.00025 0.00000 0.18648 + 25 2S 0.00002 -0.00005 0.00000 0.09123 0.05136 + 26 3S 0.00000 -0.00001 0.00000 0.01455 0.00818 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00003 0.00000 -0.01052 -0.00409 + 29 4PZ 0.00000 -0.00002 0.00000 0.00849 0.00355 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00001 0.00000 -0.01064 -0.00556 + 32 5PZ 0.00000 0.00001 0.00000 0.00451 0.00300 + 33 3 H 1S -0.00004 -0.00025 0.00000 -0.01796 -0.03290 + 34 2S -0.00002 -0.00005 0.00000 -0.03290 -0.02401 + 35 3S 0.00000 -0.00001 0.00000 -0.00637 -0.00452 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.00003 0.00000 0.00518 0.00084 + 38 4PZ 0.00000 -0.00002 0.00000 -0.00254 -0.00314 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -0.00001 0.00000 -0.00314 -0.00282 + 41 5PZ 0.00000 0.00001 0.00000 -0.00484 -0.00267 + 26 27 28 29 30 + 26 3S 0.00132 + 27 4PX 0.00000 0.00000 + 28 4PY -0.00062 0.00000 0.00082 + 29 4PZ 0.00061 0.00000 -0.00048 0.00060 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00090 0.00000 0.00052 -0.00049 0.00000 + 32 5PZ 0.00050 0.00000 -0.00009 0.00020 0.00000 + 33 3 H 1S -0.00637 0.00000 -0.00518 -0.00254 0.00000 + 34 2S -0.00452 0.00000 -0.00084 -0.00314 0.00000 + 35 3S -0.00082 0.00000 -0.00008 -0.00052 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00008 0.00000 -0.00068 0.00019 0.00000 + 38 4PZ -0.00052 0.00000 -0.00019 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00052 0.00000 -0.00016 -0.00025 0.00000 + 41 5PZ -0.00046 0.00000 0.00015 -0.00031 0.00000 + 31 32 33 34 35 + 31 5PY 0.00064 + 32 5PZ -0.00032 0.00023 + 33 3 H 1S 0.00314 -0.00484 0.18648 + 34 2S 0.00282 -0.00267 0.09123 0.05136 + 35 3S 0.00052 -0.00046 0.01455 0.00818 0.00132 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00016 -0.00015 0.01052 0.00409 0.00062 + 38 4PZ 0.00025 -0.00031 0.00849 0.00355 0.00061 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00029 -0.00031 0.01064 0.00556 0.00090 + 41 5PZ 0.00031 -0.00020 0.00451 0.00300 0.00050 + 36 37 38 39 40 + 36 4PX 0.00000 + 37 4PY 0.00000 0.00082 + 38 4PZ 0.00000 0.00048 0.00060 + 39 5PX 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00052 0.00049 0.00000 0.00064 + 41 5PZ 0.00000 0.00009 0.00020 0.00000 0.00032 + 41 + 41 5PZ 0.00023 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07372 + 2 2S -0.02998 0.40333 + 3 3S -0.04045 0.32333 0.50878 + 4 4S -0.00168 0.01048 0.05190 0.01942 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00287 0.03999 0.00488 -0.01357 0.00000 + 25 2S 0.00193 -0.00127 -0.04053 -0.01624 0.00000 + 26 3S 0.00009 0.00019 -0.00357 -0.00260 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00058 0.00443 0.00098 -0.00014 0.00000 + 29 4PZ -0.00046 0.00384 0.00226 0.00002 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00031 0.00224 -0.00017 -0.00040 0.00000 + 32 5PZ 0.00051 -0.00104 -0.00135 -0.00007 0.00000 + 33 3 H 1S -0.00287 0.03999 0.00488 -0.01357 0.00000 + 34 2S 0.00193 -0.00127 -0.04053 -0.01624 0.00000 + 35 3S 0.00009 0.00019 -0.00357 -0.00260 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00058 0.00443 0.00098 -0.00014 0.00000 + 38 4PZ -0.00046 0.00384 0.00226 0.00002 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00031 0.00224 -0.00017 -0.00040 0.00000 + 41 5PZ 0.00051 -0.00104 -0.00135 -0.00007 0.00000 + 6 7 8 9 10 + 6 5PY 0.38816 + 7 5PZ 0.00000 0.52389 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.07599 0.00000 0.00000 0.05281 + 10 6PZ 0.00000 0.17260 0.00000 0.00000 0.21385 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.00204 0.00000 0.00000 -0.00297 0.00000 + 13 7PZ 0.00000 0.00629 0.00000 0.00000 0.01671 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.08179 0.05294 0.00000 0.04481 0.03775 + 25 2S 0.02747 0.01571 0.00000 0.02596 0.02354 + 26 3S 0.00077 0.00034 0.00000 0.00125 0.00087 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00114 0.00525 0.00000 -0.00026 0.00116 + 29 4PZ 0.00462 -0.00010 0.00000 0.00088 0.00060 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00231 0.00154 0.00000 -0.00312 0.00115 + 32 5PZ 0.00195 -0.00034 0.00000 0.00110 -0.00084 + 33 3 H 1S 0.08179 0.05294 0.00000 0.04481 0.03775 + 34 2S 0.02747 0.01571 0.00000 0.02596 0.02354 + 35 3S 0.00077 0.00034 0.00000 0.00125 0.00087 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00114 0.00525 0.00000 -0.00026 0.00116 + 38 4PZ 0.00462 -0.00010 0.00000 0.00088 0.00060 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00231 0.00154 0.00000 -0.00312 0.00115 + 41 5PZ 0.00195 -0.00034 0.00000 0.00110 -0.00084 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00046 + 13 7PZ 0.00000 0.00000 0.00366 + 14 8D 0 0.00000 0.00000 0.00000 0.00129 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00063 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00183 0.00182 0.00054 0.00000 + 25 2S 0.00000 -0.00202 0.00243 0.00006 0.00000 + 26 3S 0.00000 -0.00025 0.00023 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00002 0.00001 0.00023 0.00000 + 29 4PZ 0.00000 -0.00001 0.00006 0.00002 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00030 0.00004 0.00006 0.00000 + 32 5PZ 0.00000 -0.00003 -0.00011 -0.00001 0.00000 + 33 3 H 1S 0.00000 -0.00183 0.00182 0.00054 0.00000 + 34 2S 0.00000 -0.00202 0.00243 0.00006 0.00000 + 35 3S 0.00000 -0.00025 0.00023 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.00002 0.00001 0.00023 0.00000 + 38 4PZ 0.00000 -0.00001 0.00006 0.00002 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00030 0.00004 0.00006 0.00000 + 41 5PZ 0.00000 -0.00003 -0.00011 -0.00001 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00410 + 17 8D+2 0.00000 0.00024 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00148 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00986 0.00122 0.00000 0.00031 0.00000 + 25 2S 0.00122 0.00010 0.00000 0.00014 0.00000 + 26 3S 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00013 -0.00003 0.00000 0.00007 0.00000 + 29 4PZ 0.00008 0.00003 0.00000 0.00013 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00012 -0.00003 0.00000 0.00008 0.00000 + 32 5PZ -0.00013 0.00000 0.00000 -0.00006 0.00000 + 33 3 H 1S 0.00986 0.00122 0.00000 0.00031 0.00000 + 34 2S 0.00122 0.00010 0.00000 0.00014 0.00000 + 35 3S 0.00001 0.00000 0.00000 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00013 -0.00003 0.00000 0.00007 0.00000 + 38 4PZ 0.00008 0.00003 0.00000 0.00013 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00012 -0.00003 0.00000 0.00008 0.00000 + 41 5PZ -0.00013 0.00000 0.00000 -0.00006 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00001 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00003 0.00010 0.00000 0.37296 + 25 2S -0.00001 0.00001 0.00000 0.12496 0.10272 + 26 3S 0.00000 0.00000 0.00000 0.00884 0.01158 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00003 0.00010 0.00000 -0.00254 -0.01622 + 34 2S -0.00001 0.00001 0.00000 -0.01622 -0.02538 + 35 3S 0.00000 0.00000 0.00000 -0.00289 -0.00498 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.00001 0.00000 0.00098 0.00026 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -0.00001 0.00000 -0.00275 -0.00319 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00263 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00164 + 29 4PZ 0.00000 0.00000 0.00000 0.00119 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00049 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00019 0.00000 + 33 3 H 1S -0.00289 0.00000 0.00098 0.00000 0.00000 + 34 2S -0.00498 0.00000 0.00026 0.00000 0.00000 + 35 3S -0.00141 0.00000 0.00001 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00001 0.00000 0.00020 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00022 0.00000 0.00007 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 + 31 32 33 34 35 + 31 5PY 0.00128 + 32 5PZ 0.00000 0.00046 + 33 3 H 1S -0.00275 0.00000 0.37296 + 34 2S -0.00319 0.00000 0.12496 0.10272 + 35 3S -0.00022 0.00000 0.00884 0.01158 0.00263 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00013 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 -0.00019 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00000 + 37 4PY 0.00000 0.00164 + 38 4PZ 0.00000 0.00000 0.00119 + 39 5PX 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00049 0.00000 0.00000 0.00128 + 41 5PZ 0.00000 0.00000 0.00019 0.00000 0.00000 + 41 + 41 5PZ 0.00046 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99947 0.99974 0.99974 0.00000 + 2 2S 0.80394 0.40197 0.40197 0.00000 + 3 3S 0.76857 0.38429 0.38429 0.00000 + 4 4S 0.01410 0.00705 0.00705 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.69296 0.34648 0.34648 0.00000 + 7 5PZ 0.85347 0.42674 0.42674 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.26706 0.13353 0.13353 0.00000 + 10 6PZ 0.53161 0.26580 0.26580 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.01219 -0.00610 -0.00610 0.00000 + 13 7PZ 0.03562 0.01781 0.01781 0.00000 + 14 8D 0 0.00369 0.00184 0.00184 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.02620 0.01310 0.01310 0.00000 + 17 8D+2 0.00281 0.00141 0.00141 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00345 0.00173 0.00173 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00008 -0.00004 -0.00004 0.00000 + 22 9D+2 0.00022 0.00011 0.00011 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.74105 0.37053 0.37053 0.00000 + 25 2S 0.22822 0.11411 0.11411 0.00000 + 26 3S 0.01089 0.00545 0.00545 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.01606 0.00803 0.00803 0.00000 + 29 4PZ 0.01325 0.00663 0.00663 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00488 -0.00244 -0.00244 0.00000 + 32 5PZ -0.00005 -0.00002 -0.00002 0.00000 + 33 3 H 1S 0.74105 0.37053 0.37053 0.00000 + 34 2S 0.22822 0.11411 0.11411 0.00000 + 35 3S 0.01089 0.00545 0.00545 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.01606 0.00803 0.00803 0.00000 + 38 4PZ 0.01325 0.00663 0.00663 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00488 -0.00244 -0.00244 0.00000 + 41 5PZ -0.00005 -0.00002 -0.00002 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.356806 0.317046 0.317046 + 2 H 0.317046 0.774983 -0.087477 + 3 H 0.317046 -0.087477 0.774983 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.009103 0.000000 + 2 H -0.004552 0.000000 + 3 H -0.004552 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 25.3712 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.8945 Tot= 1.8945 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.4152 YY= -7.2957 ZZ= -9.6523 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3725 YY= 0.4920 ZZ= -1.8646 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5525 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7649 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5752 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.2826 YYYY= -14.9617 ZZZZ= -19.1034 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.7924 XXZZ= -4.2441 YYZZ= -5.3178 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.989546625603D+00 E-N=-1.022250634564D+02 KE= 3.878493632416D+01 + Symmetry A1 KE= 3.686032083956D+01 + Symmetry A2 KE= 4.480098649291D-35 + Symmetry B1 KE= 7.005882536861D-33 + Symmetry B2 KE= 1.924615484602D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.304744 16.041361 + 2 (A1)--O -0.892425 1.254896 + 3 (B2)--O -0.557297 0.962308 + 4 (A1)--O -0.399003 1.133904 + 5 (B1)--V 0.025668 0.473391 + 6 (A1)--V 0.035377 0.080704 + 7 (B2)--V 0.060315 0.086948 + 8 (A1)--V 0.118712 0.183832 + 9 (B2)--V 0.151043 0.168931 + 10 (B1)--V 0.151692 0.541779 + 11 (A1)--V 0.178607 0.339208 + 12 (B2)--V 0.287769 0.676283 + 13 (A1)--V 0.302022 0.559660 + 14 (A1)--V 0.342937 0.508688 + 15 (A2)--V 0.365427 0.444896 + 16 (B1)--V 0.387506 0.523355 + 17 (B2)--V 0.451435 0.580675 + 18 (A1)--V 0.507753 0.716611 + 19 (B2)--V 0.548338 0.608888 + 20 (A1)--V 0.573032 0.849412 + 21 (B1)--V 0.573436 0.743229 + 22 (B2)--V 0.608701 0.753439 + 23 (A2)--V 0.611971 0.655230 + 24 (A1)--V 0.651141 0.793291 + 25 (B2)--V 0.919069 2.056073 + 26 (B1)--V 0.919338 2.246265 + 27 (A1)--V 0.939615 2.153034 + 28 (A1)--V 0.986790 1.886638 + 29 (B2)--V 1.332007 2.015348 + 30 (A2)--V 1.516851 2.007160 + 31 (A1)--V 1.573302 2.048959 + 32 (B1)--V 1.579900 2.077598 + 33 (A1)--V 1.684695 2.281773 + 34 (B2)--V 1.965812 2.379467 + 35 (A1)--V 2.063534 2.787695 + 36 (B1)--V 2.130651 2.608750 + 37 (A2)--V 2.164725 2.605921 + 38 (B2)--V 2.167208 2.943692 + 39 (A1)--V 2.385694 2.844401 + 40 (A1)--V 2.682853 4.098083 + 41 (B2)--V 2.782387 4.145710 + Total kinetic energy from orbitals= 3.878493632416D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:54:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H2\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\C\H,1,1.11792921\H,1,1.11792921,2,99.85526193\\Version=ES64 + L-G09RevD.01\State=1-A1\HF=-38.8839863\MP2=-39.0020846\MP3=-39.0231555 + \PUHF=-38.8839863\PMP2-0=-39.0020846\MP4SDQ=-39.0272446\CCSD=-39.02983 + 94\CCSD(T)=-39.0334427\RMSD=1.800e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON + AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES + TO DISCLOSE. + -- CHARLES DUTTON (1882) + Job cpu time: 0 days 0 hours 0 minutes 22.5 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:54:11 2019. diff --git a/G09/Small_core/Molecules/avdz/CH2_1A1.xyz b/G09/Small_core/Molecules/avdz/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Small_core/Molecules/avdz/CH2_3B1.inp b/G09/Small_core/Molecules/avdz/CH2_3B1.inp new file mode 100644 index 0000000..e31c285 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH2_3B1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Small_core/Molecules/avdz/CH2_3B1.out b/G09/Small_core/Molecules/avdz/CH2_3B1.out new file mode 100644 index 0000000..85ebb42 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH2_3B1.out @@ -0,0 +1,1858 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_3B1.inp + Output=CH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6989.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6990. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:54:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + H 1 RCH + H 1 RCH 2 HCH + Variables: + RCH 1.08097 + HCH 133.83742 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.080973 + 3 1 0 0.779715 0.000000 -0.748698 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.080973 0.000000 + 3 H 1.080973 1.988882 0.000000 + Stoichiometry CH2(3) + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.105945 + 2 1 0 0.000000 0.994441 -0.317836 + 3 1 0 0.000000 -0.994441 -0.317836 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 + Leave Link 202 at Fri Apr 5 14:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 39 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.200207624013 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.200207624013 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.200207624013 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.200207624013 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.200207624013 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.879221228374 -0.600622872038 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.879221228374 -0.600622872038 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.879221228374 -0.600622872038 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.879221228374 -0.600622872038 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 6.1405196942 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 41 RedAO= T EigKep= 1.04D-03 NBF= 18 4 7 12 + NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 + Leave Link 302 at Fri Apr 5 14:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.8712168354379 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) + (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) + (A1) (B2) (A2) (A1) (B2) (A1) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Fri Apr 5 14:54:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1235537. + IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397 + LenX= 33329397 LenY= 33327107 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8985937515604 + DIIS: error= 2.34D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8985937515604 IErMin= 1 ErrMin= 2.34D-02 + ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 3.04D-02 + IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.128 Goal= None Shift= 0.000 + GapD= 0.128 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=9.74D-03 MaxDP=8.82D-02 OVMax= 8.29D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.9091592799161 Delta-E= -0.010565528356 Rises=F Damp=T + DIIS: error= 1.15D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.9091592799161 IErMin= 2 ErrMin= 1.15D-02 + ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-03 BMatP= 3.04D-02 + IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 + Coeff-Com: -0.495D+00 0.149D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.438D+00 0.144D+01 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=5.83D-03 MaxDP=6.72D-02 DE=-1.06D-02 OVMax= 1.26D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -38.9191494295049 Delta-E= -0.009990149589 Rises=F Damp=F + DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.9191494295049 IErMin= 3 ErrMin= 1.09D-02 + ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 6.47D-03 + IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 + Coeff-Com: -0.323D+00 0.605D+00 0.718D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.287D+00 0.539D+00 0.748D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.29D-03 MaxDP=6.12D-02 DE=-9.99D-03 OVMax= 7.89D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -38.9224653919592 Delta-E= -0.003315962454 Rises=F Damp=F + DIIS: error= 2.17D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.9224653919592 IErMin= 4 ErrMin= 2.17D-03 + ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.62D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 + Coeff-Com: -0.103D+00 0.154D+00 0.268D+00 0.681D+00 + Coeff-En: 0.000D+00 0.000D+00 0.774D-01 0.923D+00 + Coeff: -0.101D+00 0.151D+00 0.263D+00 0.687D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.07D-03 MaxDP=4.25D-02 DE=-3.32D-03 OVMax= 3.23D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -38.9227668424647 Delta-E= -0.000301450506 Rises=F Damp=F + DIIS: error= 1.04D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.9227668424647 IErMin= 5 ErrMin= 1.04D-03 + ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.59D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 + Coeff-Com: -0.134D-01 0.107D-01-0.691D-02 0.202D+00 0.808D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.200D+00 0.800D+00 + Coeff: -0.132D-01 0.106D-01-0.683D-02 0.202D+00 0.807D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.16D-03 MaxDP=4.33D-02 DE=-3.01D-04 OVMax= 2.29D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -38.9228311794431 Delta-E= -0.000064336978 Rises=F Damp=F + DIIS: error= 7.08D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.9228311794431 IErMin= 6 ErrMin= 7.08D-04 + ErrMax= 7.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 3.61D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.08D-03 + Coeff-Com: 0.165D-01-0.276D-01-0.817D-01-0.155D+00 0.488D+00 0.760D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.357D+00 0.643D+00 + Coeff: 0.164D-01-0.274D-01-0.811D-01-0.154D+00 0.487D+00 0.759D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.34D-03 MaxDP=2.72D-02 DE=-6.43D-05 OVMax= 1.12D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -38.9228814148805 Delta-E= -0.000050235437 Rises=F Damp=F + DIIS: error= 1.98D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.9228814148805 IErMin= 7 ErrMin= 1.98D-04 + ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 1.84D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 + Coeff-Com: 0.798D-02-0.138D-01-0.168D-01-0.512D-01 0.658D-01 0.213D+00 + Coeff-Com: 0.795D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.639D-01 + Coeff-En: 0.936D+00 + Coeff: 0.796D-02-0.138D-01-0.167D-01-0.511D-01 0.657D-01 0.213D+00 + Coeff: 0.795D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.03D-04 MaxDP=5.90D-03 DE=-5.02D-05 OVMax= 2.01D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -38.9228829696105 Delta-E= -0.000001554730 Rises=F Damp=F + DIIS: error= 8.42D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.9228829696105 IErMin= 8 ErrMin= 8.42D-05 + ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 8.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01 + Coeff-Com: 0.172D+00 0.873D+00 + Coeff: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01 + Coeff: 0.172D+00 0.873D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.05D-05 MaxDP=1.10D-03 DE=-1.55D-06 OVMax= 5.84D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -38.9228831746514 Delta-E= -0.000000205041 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.9228831746514 IErMin= 9 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 9.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01 + Coeff-Com: -0.342D-01 0.165D+00 0.882D+00 + Coeff: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01 + Coeff: -0.342D-01 0.165D+00 0.882D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.21D-06 MaxDP=1.37D-04 DE=-2.05D-07 OVMax= 1.46D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -38.9228831900077 Delta-E= -0.000000015356 Rises=F Damp=F + DIIS: error= 6.40D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.9228831900077 IErMin=10 ErrMin= 6.40D-06 + ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02 + Coeff-Com: -0.170D-01-0.708D-01-0.102D-03 0.108D+01 + Coeff: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02 + Coeff: -0.170D-01-0.708D-01-0.102D-03 0.108D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=2.97D-05 DE=-1.54D-08 OVMax= 3.15D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -38.9228831913399 Delta-E= -0.000000001332 Rises=F Damp=F + DIIS: error= 1.51D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.9228831913399 IErMin=11 ErrMin= 1.51D-06 + ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 6.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03 + Coeff-Com: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00 + Coeff: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03 + Coeff: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=2.65D-05 DE=-1.33D-09 OVMax= 1.15D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -38.9228831914381 Delta-E= -0.000000000098 Rises=F Damp=F + DIIS: error= 6.03D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -38.9228831914381 IErMin=12 ErrMin= 6.03D-07 + ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 6.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04 + Coeff-Com: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00 + Coeff: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04 + Coeff: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=6.21D-06 DE=-9.81D-11 OVMax= 3.85D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -38.9228831914510 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 1.43D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -38.9228831914510 IErMin=13 ErrMin= 1.43D-07 + ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 6.89D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05 + Coeff-Com: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05 + Coeff: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01 + Coeff: 0.103D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.84D-08 MaxDP=1.35D-06 DE=-1.29D-11 OVMax= 6.39D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -38.9228831914515 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.85D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -38.9228831914515 IErMin=14 ErrMin= 1.85D-08 + ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-15 BMatP= 2.70D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05 + Coeff-Com: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01 + Coeff-Com: -0.104D+00 0.116D+01 + Coeff: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05 + Coeff: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01 + Coeff: -0.104D+00 0.116D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.25D-07 DE=-5.47D-13 OVMax= 1.08D-07 + + SCF Done: E(ROHF) = -38.9228831915 A.U. after 14 cycles + NFock= 14 Conv=0.72D-08 -V/T= 2.0012 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.887628213514D+01 PE=-1.027200207697D+02 EE= 1.878033574885D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 14:54:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 41 + NBasis= 41 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 41 NOA= 5 NOB= 3 NVA= 36 NVB= 38 + + **** Warning!!: The largest alpha MO coefficient is 0.10979388D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10033169D+02 + + Singles contribution to E2= -0.2855298004D-02 + Leave Link 801 at Fri Apr 5 14:54:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33354091 + LASXX= 40559 LTotXX= 40559 LenRXX= 85709 + LTotAB= 45150 MaxLAS= 141655 LenRXY= 0 + NonZer= 126268 LenScr= 720896 LnRSAI= 141655 + LnScr1= 720896 LExtra= 0 Total= 1669156 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33354091 + LASXX= 25936 LTotXX= 25936 LenRXX= 47997 + LTotAB= 22061 MaxLAS= 84993 LenRXY= 0 + NonZer= 73933 LenScr= 720896 LnRSAI= 84993 + LnScr1= 720896 LExtra= 0 Total= 1574782 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7868382090D-02 E2= -0.2071285287D-01 + alpha-beta T2 = 0.2654825167D-01 E2= -0.7841242357D-01 + beta-beta T2 = 0.7203861008D-03 E2= -0.2153332127D-02 + ANorm= 0.1018404057D+01 + E2 = -0.1041339066D+00 EUMP2 = -0.39027017098021D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.38922883191D+02 E(PMP2)= -0.39027017098D+02 + Leave Link 804 at Fri Apr 5 14:54:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.19328684D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4757006D-02 conv= 1.00D-05. + RLE energy= -0.1023752418 + E3= -0.17525721D-01 EROMP3= -0.39044542819D+02 + E4(SDQ)= -0.26252132D-02 ROMP4(SDQ)= -0.39047168032D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10234243 E(Corr)= -39.025225623 + NORM(A)= 0.10176647D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.3397833D-01 conv= 1.00D-05. + RLE energy= -0.1048312161 + DE(Corr)= -0.11957801 E(CORR)= -39.042461199 Delta=-1.72D-02 + NORM(A)= 0.10185944D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.2015810D-01 conv= 1.00D-05. + RLE energy= -0.1135372881 + DE(Corr)= -0.12010247 E(CORR)= -39.042985658 Delta=-5.24D-04 + NORM(A)= 0.10224793D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.8860953D-02 conv= 1.00D-05. + RLE energy= -0.1347169606 + DE(Corr)= -0.12219538 E(CORR)= -39.045078574 Delta=-2.09D-03 + NORM(A)= 0.10351680D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.8325215D-02 conv= 1.00D-05. + RLE energy= -0.1274089712 + DE(Corr)= -0.12723647 E(CORR)= -39.050119666 Delta=-5.04D-03 + NORM(A)= 0.10304267D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.4264063D-02 conv= 1.00D-05. + RLE energy= -0.1249941424 + DE(Corr)= -0.12555533 E(CORR)= -39.048438520 Delta= 1.68D-03 + NORM(A)= 0.10289735D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.2229487D-04 conv= 1.00D-05. + RLE energy= -0.1250201306 + DE(Corr)= -0.12500148 E(CORR)= -39.047884670 Delta= 5.54D-04 + NORM(A)= 0.10289962D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.6260397D-04 conv= 1.00D-05. + RLE energy= -0.1250038875 + DE(Corr)= -0.12500898 E(CORR)= -39.047892168 Delta=-7.50D-06 + NORM(A)= 0.10289834D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.2468254D-05 conv= 1.00D-05. + RLE energy= -0.1250046613 + DE(Corr)= -0.12500443 E(CORR)= -39.047887617 Delta= 4.55D-06 + NORM(A)= 0.10289836D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.7899689D-05 conv= 1.00D-05. + RLE energy= -0.1250045893 + DE(Corr)= -0.12500457 E(CORR)= -39.047887766 Delta=-1.50D-07 + NORM(A)= 0.10289836D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.5466639D-06 conv= 1.00D-05. + RLE energy= -0.1250046470 + DE(Corr)= -0.12500459 E(CORR)= -39.047887779 Delta=-1.23D-08 + NORM(A)= 0.10289837D+01 + CI/CC converged in 11 iterations to DelEn=-1.23D-08 Conv= 1.00D-07 ErrA1= 6.55D-06 Conv= 1.00D-05 + Largest amplitude= 2.71D-02 + Time for triples= 33.11 seconds. + T4(CCSD)= -0.23672054D-02 + T5(CCSD)= 0.29306077D-04 + CCSD(T)= -0.39050225678D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:55:31 2019, MaxMem= 33554432 cpu: 35.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) + (B1) (B2) (A2) (A1) (B2) (A1) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170 + Alpha virt. eigenvalues -- 0.03799 0.05617 0.11148 0.11597 0.15978 + Alpha virt. eigenvalues -- 0.17339 0.24411 0.29877 0.34490 0.39374 + Alpha virt. eigenvalues -- 0.40772 0.46020 0.48986 0.51546 0.51768 + Alpha virt. eigenvalues -- 0.54054 0.60700 0.63645 0.64287 0.85500 + Alpha virt. eigenvalues -- 0.85733 0.97226 1.08072 1.41592 1.51319 + Alpha virt. eigenvalues -- 1.58579 1.61078 1.67784 1.76361 1.99464 + Alpha virt. eigenvalues -- 2.00361 2.29986 2.31255 2.36741 2.82234 + Alpha virt. eigenvalues -- 3.01861 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170 + 1 1 C 1S 0.99781 -0.18216 0.00000 -0.08200 0.00000 + 2 2S 0.01922 0.37714 0.00000 0.20803 0.00000 + 3 3S -0.02563 0.27487 0.00000 0.35104 0.00000 + 4 4S -0.00601 -0.03203 0.00000 0.04587 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.62318 + 6 5PY 0.00000 0.00000 0.43431 0.00000 0.00000 + 7 5PZ -0.00113 -0.11898 0.00000 0.56387 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.47669 + 9 6PY 0.00000 0.00000 0.04269 0.00000 0.00000 + 10 6PZ 0.00330 -0.05075 0.00000 0.40261 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.04886 + 12 7PY 0.00000 0.00000 -0.03475 0.00000 0.00000 + 13 7PZ 0.00076 -0.00495 0.00000 0.02893 0.00000 + 14 8D 0 -0.00045 -0.00342 0.00000 0.01519 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00689 + 16 8D-1 0.00000 0.00000 -0.02324 0.00000 0.00000 + 17 8D+2 -0.00089 -0.01010 0.00000 0.02162 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00093 0.01230 0.00000 -0.00873 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00131 + 21 9D-1 0.00000 0.00000 0.02770 0.00000 0.00000 + 22 9D+2 0.00202 0.01781 0.00000 0.00464 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00016 0.25681 0.33737 -0.11519 0.00000 + 25 2S 0.01210 0.06788 0.26858 -0.08775 0.00000 + 26 3S 0.00102 0.00967 0.03922 -0.00626 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.02129 + 28 4PY 0.00051 -0.02808 -0.01697 0.00719 0.00000 + 29 4PZ -0.00039 0.00939 0.01230 0.01480 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00177 + 31 5PY -0.00326 0.00082 -0.05145 -0.00227 0.00000 + 32 5PZ 0.00178 0.00970 0.01232 -0.01483 0.00000 + 33 3 H 1S 0.00016 0.25681 -0.33737 -0.11519 0.00000 + 34 2S 0.01210 0.06788 -0.26858 -0.08775 0.00000 + 35 3S 0.00102 0.00967 -0.03922 -0.00626 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.02129 + 37 4PY -0.00051 0.02808 -0.01697 -0.00719 0.00000 + 38 4PZ -0.00039 0.00939 -0.01230 0.01480 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00177 + 40 5PY 0.00326 -0.00082 -0.05145 0.00227 0.00000 + 41 5PZ 0.00178 0.00970 -0.01232 -0.01483 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (A1)--V (B1)--V (B2)--V + Eigenvalues -- 0.03799 0.05617 0.11148 0.11597 0.15978 + 1 1 C 1S -0.03470 0.00000 0.01643 0.00000 0.00000 + 2 2S 0.04072 0.00000 0.00681 0.00000 0.00000 + 3 3S 0.86486 0.00000 -0.60197 0.00000 0.00000 + 4 4S 2.86371 0.00000 -0.99733 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.15163 0.00000 + 6 5PY 0.00000 -0.06496 0.00000 0.00000 0.11610 + 7 5PZ -0.02106 0.00000 -0.12576 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.26538 0.00000 + 9 6PY 0.00000 -0.36506 0.00000 0.00000 -1.68270 + 10 6PZ -0.25400 0.00000 -0.03272 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 1.23859 0.00000 + 12 7PY 0.00000 -1.82866 0.00000 0.00000 -4.67872 + 13 7PZ -0.37601 0.00000 1.38071 0.00000 0.00000 + 14 8D 0 -0.00024 0.00000 0.01057 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00822 0.00000 + 16 8D-1 0.00000 -0.00232 0.00000 0.00000 -0.01462 + 17 8D+2 0.00124 0.00000 -0.00011 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.02095 0.00000 -0.10511 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.06298 0.00000 + 21 9D-1 0.00000 0.05804 0.00000 0.00000 0.38676 + 22 9D+2 -0.08971 0.00000 -0.00642 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00154 -0.01977 0.02722 0.00000 0.08754 + 25 2S -0.75228 0.54784 0.57850 0.00000 3.15156 + 26 3S -1.59311 4.09824 0.31883 0.00000 5.22588 + 27 4PX 0.00000 0.00000 0.00000 0.00969 0.00000 + 28 4PY -0.00645 0.00493 -0.00849 0.00000 -0.02054 + 29 4PZ 0.00077 -0.00672 0.01321 0.00000 -0.00036 + 30 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000 + 31 5PY 0.20449 -0.13823 -0.15963 0.00000 -0.66368 + 32 5PZ -0.06109 0.09744 -0.14913 0.00000 0.24221 + 33 3 H 1S 0.00154 0.01977 0.02722 0.00000 -0.08754 + 34 2S -0.75228 -0.54784 0.57850 0.00000 -3.15156 + 35 3S -1.59311 -4.09824 0.31883 0.00000 -5.22588 + 36 4PX 0.00000 0.00000 0.00000 0.00969 0.00000 + 37 4PY 0.00645 0.00493 0.00849 0.00000 -0.02054 + 38 4PZ 0.00077 0.00672 0.01321 0.00000 0.00036 + 39 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000 + 40 5PY -0.20449 -0.13823 0.15963 0.00000 -0.66368 + 41 5PZ -0.06109 -0.09744 -0.14913 0.00000 -0.24221 + 11 12 13 14 15 + (A1)--V (A1)--V (B2)--V (A2)--V (A1)--V + Eigenvalues -- 0.17339 0.24411 0.29877 0.34490 0.39374 + 1 1 C 1S 0.03552 0.06733 0.00000 0.00000 -0.01997 + 2 2S -0.25681 -0.12403 0.00000 0.00000 0.01704 + 3 3S 2.22084 0.18110 0.00000 0.00000 0.66772 + 4 4S 7.31211 -0.69638 0.00000 0.00000 1.47800 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.26719 0.00000 0.00000 + 7 5PZ 0.02069 0.14372 0.00000 0.00000 -0.15056 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -1.00098 0.00000 0.00000 + 10 6PZ -0.70158 -0.23243 0.00000 0.00000 -1.35410 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.02042 0.00000 0.00000 + 13 7PZ -0.69971 -0.04832 0.00000 0.00000 -0.59760 + 14 8D 0 0.00860 -0.03331 0.00000 0.00000 -0.01912 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.01525 0.00000 0.00000 + 17 8D+2 0.01427 -0.04511 0.00000 0.00000 -0.04067 + 18 8D-2 0.00000 0.00000 0.00000 0.04985 0.00000 + 19 9D 0 -0.21379 0.29376 0.00000 0.00000 -0.07972 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.27287 0.00000 0.00000 + 22 9D+2 -0.42883 0.22505 0.00000 0.00000 0.44336 + 23 9D-2 0.00000 0.00000 0.00000 -0.37562 0.00000 + 24 2 H 1S -0.05340 0.14326 0.06119 0.00000 -0.00674 + 25 2S -2.85473 0.73712 1.53307 0.00000 -0.96294 + 26 3S -2.12107 -0.13476 -0.85409 0.00000 -0.31287 + 27 4PX 0.00000 0.00000 0.00000 -0.01555 0.00000 + 28 4PY 0.01490 0.00532 -0.01071 0.00000 0.01533 + 29 4PZ -0.00751 0.00425 0.00437 0.00000 -0.02590 + 30 5PX 0.00000 0.00000 0.00000 1.18525 0.00000 + 31 5PY 0.60616 0.74133 0.13652 0.00000 0.44878 + 32 5PZ -0.39834 0.30443 -0.55331 0.00000 1.01238 + 33 3 H 1S -0.05340 0.14326 -0.06119 0.00000 -0.00674 + 34 2S -2.85473 0.73712 -1.53307 0.00000 -0.96294 + 35 3S -2.12107 -0.13476 0.85409 0.00000 -0.31287 + 36 4PX 0.00000 0.00000 0.00000 0.01555 0.00000 + 37 4PY -0.01490 -0.00532 -0.01071 0.00000 -0.01533 + 38 4PZ -0.00751 0.00425 -0.00437 0.00000 -0.02590 + 39 5PX 0.00000 0.00000 0.00000 -1.18525 0.00000 + 40 5PY -0.60616 -0.74133 0.13652 0.00000 -0.44878 + 41 5PZ -0.39834 0.30443 0.55331 0.00000 1.01238 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B2)--V (B1)--V + Eigenvalues -- 0.40772 0.46020 0.48986 0.51546 0.51768 + 1 1 C 1S 0.00000 0.00000 -0.04627 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.07650 0.00000 0.00000 + 3 3S 0.00000 0.00000 2.61957 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.12917 0.00000 0.00000 + 5 5PX 0.09807 0.00000 0.00000 0.00000 -0.23274 + 6 5PY 0.00000 -0.14026 0.00000 0.03937 0.00000 + 7 5PZ 0.00000 0.00000 -0.17575 0.00000 0.00000 + 8 6PX 0.91113 0.00000 0.00000 0.00000 -1.39810 + 9 6PY 0.00000 -3.61419 0.00000 -5.59762 0.00000 + 10 6PZ 0.00000 0.00000 -1.36435 0.00000 0.00000 + 11 7PX 0.32667 0.00000 0.00000 0.00000 -0.59633 + 12 7PY 0.00000 -3.21932 0.00000 -1.68324 0.00000 + 13 7PZ 0.00000 0.00000 -0.94600 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.04216 0.00000 0.00000 + 15 8D+1 -0.00684 0.00000 0.00000 0.00000 -0.04388 + 16 8D-1 0.00000 0.05562 0.00000 0.00321 0.00000 + 17 8D+2 0.00000 0.00000 -0.01345 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.58605 0.00000 0.00000 + 20 9D+1 0.48927 0.00000 0.00000 0.00000 1.15109 + 21 9D-1 0.00000 0.54815 0.00000 1.64229 0.00000 + 22 9D+2 0.00000 0.00000 -0.98120 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.03806 0.09766 -0.03761 0.00000 + 25 2S 0.00000 5.31535 -3.13935 9.06658 0.00000 + 26 3S 0.00000 2.81055 -0.83670 1.42419 0.00000 + 27 4PX 0.01972 0.00000 0.00000 0.00000 -0.02996 + 28 4PY 0.00000 -0.02845 0.00752 0.01179 0.00000 + 29 4PZ 0.00000 -0.00953 -0.01972 0.01693 0.00000 + 30 5PX -0.86693 0.00000 0.00000 0.00000 1.43642 + 31 5PY 0.00000 -0.58430 0.53823 -3.48614 0.00000 + 32 5PZ 0.00000 1.29711 0.55678 0.32464 0.00000 + 33 3 H 1S 0.00000 0.03806 0.09766 0.03761 0.00000 + 34 2S 0.00000 -5.31535 -3.13935 -9.06658 0.00000 + 35 3S 0.00000 -2.81055 -0.83670 -1.42419 0.00000 + 36 4PX 0.01972 0.00000 0.00000 0.00000 -0.02996 + 37 4PY 0.00000 -0.02845 -0.00752 0.01179 0.00000 + 38 4PZ 0.00000 0.00953 -0.01972 -0.01693 0.00000 + 39 5PX -0.86693 0.00000 0.00000 0.00000 1.43642 + 40 5PY 0.00000 -0.58430 -0.53823 -3.48614 0.00000 + 41 5PZ 0.00000 -1.29711 0.55678 -0.32464 0.00000 + 21 22 23 24 25 + (A1)--V (A1)--V (B2)--V (A2)--V (A1)--V + Eigenvalues -- 0.54054 0.60700 0.63645 0.64287 0.85500 + 1 1 C 1S -0.12623 -0.08590 0.00000 0.00000 0.05580 + 2 2S -0.14017 0.05720 0.00000 0.00000 -0.45621 + 3 3S 9.13114 6.18254 0.00000 0.00000 -0.08134 + 4 4S 5.67081 1.07200 0.00000 0.00000 -1.77439 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.18712 0.00000 0.00000 + 7 5PZ 0.08463 -0.25522 0.00000 0.00000 -0.76135 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -5.65995 0.00000 0.00000 + 10 6PZ -0.92117 -2.15360 0.00000 0.00000 2.16335 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.74166 0.00000 0.00000 + 13 7PZ -0.30408 -0.36252 0.00000 0.00000 -0.05606 + 14 8D 0 0.01090 -0.01708 0.00000 0.00000 -0.06117 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.03522 0.00000 0.00000 + 17 8D+2 -0.04045 0.00833 0.00000 0.00000 -0.13515 + 18 8D-2 0.00000 0.00000 0.00000 -0.05557 0.00000 + 19 9D 0 -1.12644 1.39401 0.00000 0.00000 -0.15257 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -1.30083 0.00000 0.00000 + 22 9D+2 -0.93925 1.17958 0.00000 0.00000 0.53535 + 23 9D-2 0.00000 0.00000 0.00000 2.66329 0.00000 + 24 2 H 1S 0.06383 -0.21850 0.09734 0.00000 0.48175 + 25 2S -6.48566 -2.57946 7.37712 0.00000 0.66653 + 26 3S -1.16327 -0.40551 0.85487 0.00000 0.42530 + 27 4PX 0.00000 0.00000 0.00000 0.01628 0.00000 + 28 4PY 0.01616 -0.02797 0.00369 0.00000 0.04924 + 29 4PZ 0.00587 -0.00976 -0.01683 0.00000 -0.06656 + 30 5PX 0.00000 0.00000 0.00000 -2.07298 0.00000 + 31 5PY 1.72441 2.50718 -2.98342 0.00000 -0.18510 + 32 5PZ -1.75102 0.41232 2.51948 0.00000 -0.53161 + 33 3 H 1S 0.06383 -0.21850 -0.09734 0.00000 0.48175 + 34 2S -6.48566 -2.57946 -7.37712 0.00000 0.66653 + 35 3S -1.16327 -0.40551 -0.85487 0.00000 0.42530 + 36 4PX 0.00000 0.00000 0.00000 -0.01628 0.00000 + 37 4PY -0.01616 0.02797 0.00369 0.00000 -0.04924 + 38 4PZ 0.00587 -0.00976 0.01683 0.00000 -0.06656 + 39 5PX 0.00000 0.00000 0.00000 2.07298 0.00000 + 40 5PY -1.72441 -2.50718 -2.98342 0.00000 0.18510 + 41 5PZ -1.75102 0.41232 -2.51948 0.00000 -0.53161 + 26 27 28 29 30 + (B1)--V (B2)--V (A1)--V (B2)--V (A2)--V + Eigenvalues -- 0.85733 0.97226 1.08072 1.41592 1.51319 + 1 1 C 1S 0.00000 0.00000 0.01559 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.45569 0.00000 0.00000 + 3 3S 0.00000 0.00000 4.32456 0.00000 0.00000 + 4 4S 0.00000 0.00000 1.05918 0.00000 0.00000 + 5 5PX -1.01067 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.87308 0.00000 0.45212 0.00000 + 7 5PZ 0.00000 0.00000 0.64516 0.00000 0.00000 + 8 6PX 2.38520 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -5.12964 0.00000 -8.19604 0.00000 + 10 6PZ 0.00000 0.00000 -3.01539 0.00000 0.00000 + 11 7PX -0.21858 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.66265 0.00000 -1.86869 0.00000 + 13 7PZ 0.00000 0.00000 -0.38676 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.08754 0.00000 0.00000 + 15 8D+1 -0.00997 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.29743 0.00000 -0.56362 0.00000 + 17 8D+2 0.00000 0.00000 -0.40773 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.75743 + 19 9D 0 0.00000 0.00000 1.48556 0.00000 0.00000 + 20 9D+1 -0.42579 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.22686 0.00000 2.26046 0.00000 + 22 9D+2 0.00000 0.00000 1.44498 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.03930 + 24 2 H 1S 0.00000 -0.28417 0.62212 0.95077 0.00000 + 25 2S 0.00000 5.85402 -2.49655 9.17369 0.00000 + 26 3S 0.00000 0.15841 -0.18850 1.42674 0.00000 + 27 4PX -0.07199 0.00000 0.00000 0.00000 -0.43642 + 28 4PY 0.00000 -0.23738 0.25769 -0.06116 0.00000 + 29 4PZ 0.00000 0.13210 -0.11256 -0.11875 0.00000 + 30 5PX -0.84483 0.00000 0.00000 0.00000 -0.32866 + 31 5PY 0.00000 -1.31932 1.69336 -2.33372 0.00000 + 32 5PZ 0.00000 1.11987 1.07881 0.73064 0.00000 + 33 3 H 1S 0.00000 0.28417 0.62212 -0.95077 0.00000 + 34 2S 0.00000 -5.85402 -2.49655 -9.17369 0.00000 + 35 3S 0.00000 -0.15841 -0.18850 -1.42674 0.00000 + 36 4PX -0.07199 0.00000 0.00000 0.00000 0.43642 + 37 4PY 0.00000 -0.23738 -0.25769 -0.06116 0.00000 + 38 4PZ 0.00000 -0.13210 -0.11256 0.11875 0.00000 + 39 5PX -0.84483 0.00000 0.00000 0.00000 0.32866 + 40 5PY 0.00000 -1.31932 -1.69336 -2.33372 0.00000 + 41 5PZ 0.00000 -1.11987 1.07881 -0.73064 0.00000 + 31 32 33 34 35 + (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- 1.58579 1.61078 1.67784 1.76361 1.99464 + 1 1 C 1S 0.00000 -0.03710 -0.12953 0.00000 -0.15053 + 2 2S 0.00000 -0.51423 -1.78047 0.00000 -1.78421 + 3 3S 0.00000 2.25918 10.41801 0.00000 10.70668 + 4 4S 0.00000 1.37761 3.93007 0.00000 2.52288 + 5 5PX 0.10612 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.10631 0.00000 + 7 5PZ 0.00000 -0.00465 0.04297 0.00000 -0.16112 + 8 6PX 0.04230 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -5.31973 0.00000 + 10 6PZ 0.00000 0.27117 -2.02459 0.00000 -1.93560 + 11 7PX -0.05530 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.06372 0.00000 + 13 7PZ 0.00000 -0.12884 -0.51702 0.00000 -0.10607 + 14 8D 0 0.00000 0.91302 -0.34303 0.00000 0.39022 + 15 8D+1 0.97354 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.26589 0.00000 + 17 8D+2 0.00000 -0.00343 0.65193 0.00000 -0.52553 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -1.19369 -0.24689 0.00000 -0.38209 + 20 9D+1 -0.52890 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.74072 0.00000 + 22 9D+2 0.00000 -0.85350 -1.34621 0.00000 -0.49643 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.12539 -0.27386 0.85706 -0.72901 + 25 2S 0.00000 -1.58559 -5.98772 5.72599 -5.16006 + 26 3S 0.00000 -0.22297 -0.70071 -0.12832 -0.45416 + 27 4PX -0.32472 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 -0.05900 0.19791 0.35305 0.22608 + 29 4PZ 0.00000 -0.34454 -0.13307 0.54536 0.52491 + 30 5PX 0.07913 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 -0.12511 1.43853 -2.09778 1.68231 + 32 5PZ 0.00000 -0.53170 -0.63848 0.39847 -0.96914 + 33 3 H 1S 0.00000 -0.12539 -0.27386 -0.85706 -0.72901 + 34 2S 0.00000 -1.58559 -5.98772 -5.72599 -5.16006 + 35 3S 0.00000 -0.22297 -0.70071 0.12832 -0.45416 + 36 4PX -0.32472 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.05900 -0.19791 0.35305 -0.22608 + 38 4PZ 0.00000 -0.34454 -0.13307 -0.54536 0.52491 + 39 5PX 0.07913 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.12511 -1.43853 -2.09778 -1.68231 + 41 5PZ 0.00000 -0.53170 -0.63848 -0.39847 -0.96914 + 36 37 38 39 40 + (B1)--V (B2)--V (A2)--V (A1)--V (B2)--V + Eigenvalues -- 2.00361 2.29986 2.31255 2.36741 2.82234 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.10499 0.00000 + 2 2S 0.00000 0.00000 0.00000 -1.72769 0.00000 + 3 3S 0.00000 0.00000 0.00000 6.79302 0.00000 + 4 4S 0.00000 0.00000 0.00000 1.85760 0.00000 + 5 5PX -0.31675 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.67090 0.00000 0.00000 1.35191 + 7 5PZ 0.00000 0.00000 0.00000 0.42330 0.00000 + 8 6PX 0.43115 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -5.00966 0.00000 0.00000 2.77291 + 10 6PZ 0.00000 0.00000 0.00000 -1.20288 0.00000 + 11 7PX 0.24696 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.72262 0.00000 0.00000 0.31131 + 13 7PZ 0.00000 0.00000 0.00000 -0.23589 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 -0.47250 0.00000 + 15 8D+1 0.69114 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.87097 0.00000 0.00000 -1.27917 + 17 8D+2 0.00000 0.00000 0.00000 -0.36072 0.00000 + 18 8D-2 0.00000 0.00000 1.16324 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.17938 0.00000 + 20 9D+1 -0.36151 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.33795 0.00000 0.00000 -0.04524 + 22 9D+2 0.00000 0.00000 0.00000 -0.53081 0.00000 + 23 9D-2 0.00000 0.00000 -0.71723 0.00000 0.00000 + 24 2 H 1S 0.00000 0.64214 0.00000 -0.39263 -1.32112 + 25 2S 0.00000 5.27306 0.00000 -3.21912 -2.51937 + 26 3S 0.00000 0.64472 0.00000 -0.39388 -0.09339 + 27 4PX 0.79129 0.00000 -0.83550 0.00000 0.00000 + 28 4PY 0.00000 0.19764 0.00000 -0.71983 1.13546 + 29 4PZ 0.00000 -0.67303 0.00000 -0.29458 -0.13182 + 30 5PX -0.58118 0.00000 0.68790 0.00000 0.00000 + 31 5PY 0.00000 -1.64515 0.00000 1.18759 0.41630 + 32 5PZ 0.00000 1.11267 0.00000 -0.39717 -0.50841 + 33 3 H 1S 0.00000 -0.64214 0.00000 -0.39263 1.32112 + 34 2S 0.00000 -5.27306 0.00000 -3.21912 2.51937 + 35 3S 0.00000 -0.64472 0.00000 -0.39388 0.09339 + 36 4PX 0.79129 0.00000 0.83550 0.00000 0.00000 + 37 4PY 0.00000 0.19764 0.00000 0.71983 1.13546 + 38 4PZ 0.00000 0.67303 0.00000 -0.29458 0.13182 + 39 5PX -0.58118 0.00000 -0.68790 0.00000 0.00000 + 40 5PY 0.00000 -1.64515 0.00000 -1.18759 0.41630 + 41 5PZ 0.00000 -1.11267 0.00000 -0.39717 0.50841 + 41 + (A1)--V + Eigenvalues -- 3.01861 + 1 1 C 1S -0.10225 + 2 2S 0.53863 + 3 3S 5.61071 + 4 4S 0.94064 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ -0.55048 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -1.51373 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -0.20511 + 14 8D 0 -0.81795 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 -1.58461 + 18 8D-2 0.00000 + 19 9D 0 0.21467 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 0.01637 + 23 9D-2 0.00000 + 24 2 H 1S -1.58247 + 25 2S -2.42935 + 26 3S -0.13670 + 27 4PX 0.00000 + 28 4PY 0.95372 + 29 4PZ -0.84628 + 30 5PX 0.00000 + 31 5PY 0.88036 + 32 5PZ 0.09131 + 33 3 H 1S -1.58247 + 34 2S -2.42935 + 35 3S -0.13670 + 36 4PX 0.00000 + 37 4PY -0.95372 + 38 4PZ -0.84628 + 39 5PX 0.00000 + 40 5PY -0.88036 + 41 5PZ 0.09131 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03554 + 2 2S -0.06658 0.18588 + 3 3S -0.10443 0.17620 0.19944 + 4 4S -0.00392 -0.00265 0.00745 0.00317 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38835 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02569 0.07241 0.16527 0.02968 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29706 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02048 0.06468 0.12730 0.02007 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03045 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00071 0.00417 0.00878 0.00148 0.00000 + 14 8D 0 -0.00107 0.00186 0.00440 0.00081 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00429 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00082 0.00067 0.00484 0.00132 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00060 0.00284 0.00029 -0.00080 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00081 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00161 0.00772 0.00647 -0.00037 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.03718 0.07289 0.03015 -0.01351 0.00000 + 25 2S 0.00690 0.00758 -0.01246 -0.00627 0.00000 + 26 3S -0.00023 0.00236 0.00043 -0.00060 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01327 + 28 4PY 0.00504 -0.00908 -0.00521 0.00123 0.00000 + 29 4PZ -0.00331 0.00661 0.00779 0.00038 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00110 + 31 5PY -0.00321 -0.00023 -0.00049 -0.00011 0.00000 + 32 5PZ 0.00122 0.00061 -0.00258 -0.00100 0.00000 + 33 3 H 1S -0.03718 0.07289 0.03015 -0.01351 0.00000 + 34 2S 0.00690 0.00758 -0.01246 -0.00627 0.00000 + 35 3S -0.00023 0.00236 0.00043 -0.00060 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01327 + 37 4PY -0.00504 0.00908 0.00521 -0.00123 0.00000 + 38 4PZ -0.00331 0.00661 0.00779 0.00038 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00110 + 40 5PY 0.00321 0.00023 0.00049 0.00011 0.00000 + 41 5PZ 0.00122 0.00061 -0.00258 -0.00100 0.00000 + 6 7 8 9 10 + 6 5PY 0.18862 + 7 5PZ 0.00000 0.33210 + 8 6PX 0.00000 0.00000 0.22723 + 9 6PY 0.01854 0.00000 0.00000 0.00182 + 10 6PZ 0.00000 0.23305 0.00000 0.00000 0.16468 + 11 7PX 0.00000 0.00000 0.02329 0.00000 0.00000 + 12 7PY -0.01509 0.00000 0.00000 -0.00148 0.00000 + 13 7PZ 0.00000 0.01690 0.00000 0.00000 0.01190 + 14 8D 0 0.00000 0.00897 0.00000 0.00000 0.00629 + 15 8D+1 0.00000 0.00000 0.00328 0.00000 0.00000 + 16 8D-1 -0.01009 0.00000 0.00000 -0.00099 0.00000 + 17 8D+2 0.00000 0.01339 0.00000 0.00000 0.00921 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00639 0.00000 0.00000 -0.00414 + 20 9D+1 0.00000 0.00000 -0.00062 0.00000 0.00000 + 21 9D-1 0.01203 0.00000 0.00000 0.00118 0.00000 + 22 9D+2 0.00000 0.00049 0.00000 0.00000 0.00097 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.14652 -0.09551 0.00000 0.01440 -0.05941 + 25 2S 0.11664 -0.05757 0.00000 0.01147 -0.03873 + 26 3S 0.01704 -0.00468 0.00000 0.00167 -0.00301 + 27 4PX 0.00000 0.00000 0.01015 0.00000 0.00000 + 28 4PY -0.00737 0.00739 0.00000 -0.00072 0.00432 + 29 4PZ 0.00534 0.00723 0.00000 0.00053 0.00548 + 30 5PX 0.00000 0.00000 0.00084 0.00000 0.00000 + 31 5PY -0.02235 -0.00137 0.00000 -0.00220 -0.00096 + 32 5PZ 0.00535 -0.00952 0.00000 0.00053 -0.00646 + 33 3 H 1S -0.14652 -0.09551 0.00000 -0.01440 -0.05941 + 34 2S -0.11664 -0.05757 0.00000 -0.01147 -0.03873 + 35 3S -0.01704 -0.00468 0.00000 -0.00167 -0.00301 + 36 4PX 0.00000 0.00000 0.01015 0.00000 0.00000 + 37 4PY -0.00737 -0.00739 0.00000 -0.00072 -0.00432 + 38 4PZ -0.00534 0.00723 0.00000 -0.00053 0.00548 + 39 5PX 0.00000 0.00000 0.00084 0.00000 0.00000 + 40 5PY -0.02235 0.00137 0.00000 -0.00220 0.00096 + 41 5PZ -0.00535 -0.00952 0.00000 -0.00053 -0.00646 + 11 12 13 14 15 + 11 7PX 0.00239 + 12 7PY 0.00000 0.00121 + 13 7PZ 0.00000 0.00000 0.00086 + 14 8D 0 0.00000 0.00000 0.00046 0.00024 + 15 8D+1 0.00034 0.00000 0.00000 0.00000 0.00005 + 16 8D-1 0.00000 0.00081 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00067 0.00036 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00031 -0.00018 0.00000 + 20 9D+1 -0.00006 0.00000 0.00000 0.00000 -0.00001 + 21 9D-1 0.00000 -0.00096 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00005 0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.01172 -0.00460 -0.00263 0.00000 + 25 2S 0.00000 -0.00933 -0.00287 -0.00157 0.00000 + 26 3S 0.00000 -0.00136 -0.00023 -0.00013 0.00000 + 27 4PX 0.00104 0.00000 0.00000 0.00000 0.00015 + 28 4PY 0.00000 0.00059 0.00035 0.00021 0.00000 + 29 4PZ 0.00000 -0.00043 0.00038 0.00019 0.00000 + 30 5PX 0.00009 0.00000 0.00000 0.00000 0.00001 + 31 5PY 0.00000 0.00179 -0.00007 -0.00004 0.00000 + 32 5PZ 0.00000 -0.00043 -0.00048 -0.00026 0.00000 + 33 3 H 1S 0.00000 0.01172 -0.00460 -0.00263 0.00000 + 34 2S 0.00000 0.00933 -0.00287 -0.00157 0.00000 + 35 3S 0.00000 0.00136 -0.00023 -0.00013 0.00000 + 36 4PX 0.00104 0.00000 0.00000 0.00000 0.00015 + 37 4PY 0.00000 0.00059 -0.00035 -0.00021 0.00000 + 38 4PZ 0.00000 0.00043 0.00038 0.00019 0.00000 + 39 5PX 0.00009 0.00000 0.00000 0.00000 0.00001 + 40 5PY 0.00000 0.00179 0.00007 0.00004 0.00000 + 41 5PZ 0.00000 0.00043 -0.00048 -0.00026 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00054 + 17 8D+2 0.00000 0.00057 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00031 0.00000 0.00023 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00008 0.00000 0.00018 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00784 -0.00508 0.00000 0.00417 0.00000 + 25 2S -0.00624 -0.00259 0.00000 0.00161 0.00000 + 26 3S -0.00091 -0.00023 0.00000 0.00017 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 28 4PY 0.00039 0.00044 0.00000 -0.00041 0.00000 + 29 4PZ -0.00029 0.00023 0.00000 -0.00001 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00120 -0.00005 0.00000 0.00003 0.00000 + 32 5PZ -0.00029 -0.00042 0.00000 0.00025 0.00000 + 33 3 H 1S 0.00784 -0.00508 0.00000 0.00417 0.00000 + 34 2S 0.00624 -0.00259 0.00000 0.00161 0.00000 + 35 3S 0.00091 -0.00023 0.00000 0.00017 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 37 4PY 0.00039 -0.00044 0.00000 0.00041 0.00000 + 38 4PZ 0.00029 0.00023 0.00000 -0.00001 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00120 0.00005 0.00000 -0.00003 0.00000 + 41 5PZ 0.00029 -0.00042 0.00000 0.00025 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00077 + 22 9D+2 0.00000 0.00034 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00935 0.00404 0.00000 0.19304 + 25 2S 0.00744 0.00083 0.00000 0.11815 0.08459 + 26 3S 0.00109 0.00015 0.00000 0.01644 0.01175 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00047 -0.00047 0.00000 -0.01376 -0.00709 + 29 4PZ 0.00034 0.00024 0.00000 0.00486 0.00264 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00143 0.00000 0.00000 -0.01689 -0.01360 + 32 5PZ 0.00034 0.00011 0.00000 0.00836 0.00529 + 33 3 H 1S -0.00935 0.00404 0.00000 -0.03460 -0.06307 + 34 2S -0.00744 0.00083 0.00000 -0.06307 -0.05968 + 35 3S -0.00109 0.00015 0.00000 -0.01003 -0.00932 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00047 0.00047 0.00000 0.00231 -0.00203 + 38 4PZ -0.00034 0.00024 0.00000 -0.00344 -0.00397 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00143 0.00000 0.00000 -0.01783 -0.01403 + 41 5PZ -0.00034 0.00011 0.00000 0.00004 -0.00133 + 26 27 28 29 30 + 26 3S 0.00167 + 27 4PX 0.00000 0.00045 + 28 4PY -0.00098 0.00000 0.00113 + 29 4PZ 0.00048 0.00000 -0.00037 0.00046 + 30 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 31 5PY -0.00200 0.00000 0.00083 -0.00066 0.00000 + 32 5PZ 0.00067 0.00000 -0.00059 0.00002 0.00000 + 33 3 H 1S -0.01003 0.00000 -0.00231 -0.00344 0.00000 + 34 2S -0.00932 0.00000 0.00203 -0.00397 0.00000 + 35 3S -0.00140 0.00000 0.00035 -0.00048 0.00000 + 36 4PX 0.00000 0.00045 0.00000 0.00000 0.00004 + 37 4PY -0.00035 0.00000 -0.00055 -0.00005 0.00000 + 38 4PZ -0.00048 0.00000 0.00005 0.00016 0.00000 + 39 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 40 5PY -0.00204 0.00000 0.00091 -0.00061 0.00000 + 41 5PZ -0.00029 0.00000 -0.00017 -0.00028 0.00000 + 31 32 33 34 35 + 31 5PY 0.00266 + 32 5PZ -0.00060 0.00047 + 33 3 H 1S 0.01783 0.00004 0.19304 + 34 2S 0.01403 -0.00133 0.11815 0.08459 + 35 3S 0.00204 -0.00029 0.01644 0.01175 0.00167 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00091 0.00017 0.01376 0.00709 0.00098 + 38 4PZ 0.00061 -0.00028 0.00486 0.00264 0.00048 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00263 -0.00067 0.01689 0.01360 0.00200 + 41 5PZ 0.00067 0.00017 0.00836 0.00529 0.00067 + 36 37 38 39 40 + 36 4PX 0.00045 + 37 4PY 0.00000 0.00113 + 38 4PZ 0.00000 0.00037 0.00046 + 39 5PX 0.00004 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00083 0.00066 0.00000 0.00266 + 41 5PZ 0.00000 0.00059 0.00002 0.00000 0.00060 + 41 + 41 5PZ 0.00047 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02882 + 2 2S -0.04952 0.14260 + 3 3S -0.07564 0.10317 0.07621 + 4 4S -0.00016 -0.01220 -0.00865 0.00106 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02055 -0.04489 -0.03268 0.00382 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.01253 -0.01908 -0.01403 0.00161 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00166 -0.00185 -0.00138 0.00015 0.00000 + 14 8D 0 0.00018 -0.00130 -0.00093 0.00011 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00096 -0.00383 -0.00275 0.00033 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00132 0.00466 0.00336 -0.00040 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00123 0.00676 0.00484 -0.00058 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.04662 0.09686 0.07058 -0.00823 0.00000 + 25 2S -0.00030 0.02583 0.01835 -0.00225 0.00000 + 26 3S -0.00074 0.00367 0.00263 -0.00032 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00563 -0.01058 -0.00773 0.00090 0.00000 + 29 4PZ -0.00210 0.00353 0.00259 -0.00030 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00340 0.00025 0.00031 -0.00001 0.00000 + 32 5PZ 0.00001 0.00369 0.00262 -0.00032 0.00000 + 33 3 H 1S -0.04662 0.09686 0.07058 -0.00823 0.00000 + 34 2S -0.00030 0.02583 0.01835 -0.00225 0.00000 + 35 3S -0.00074 0.00367 0.00263 -0.00032 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00563 0.01058 0.00773 -0.00090 0.00000 + 38 4PZ -0.00210 0.00353 0.00259 -0.00030 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00340 -0.00025 -0.00031 0.00001 0.00000 + 41 5PZ 0.00001 0.00369 0.00262 -0.00032 0.00000 + 6 7 8 9 10 + 6 5PY 0.18862 + 7 5PZ 0.00000 0.01416 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.01854 0.00000 0.00000 0.00182 + 10 6PZ 0.00000 0.00603 0.00000 0.00000 0.00259 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.01509 0.00000 0.00000 -0.00148 0.00000 + 13 7PZ 0.00000 0.00059 0.00000 0.00000 0.00025 + 14 8D 0 0.00000 0.00041 0.00000 0.00000 0.00017 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.01009 0.00000 0.00000 -0.00099 0.00000 + 17 8D+2 0.00000 0.00120 0.00000 0.00000 0.00051 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00147 0.00000 0.00000 -0.00062 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.01203 0.00000 0.00000 0.00118 0.00000 + 22 9D+2 0.00000 -0.00212 0.00000 0.00000 -0.00090 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.14652 -0.03056 0.00000 0.01440 -0.01303 + 25 2S 0.11664 -0.00809 0.00000 0.01147 -0.00340 + 26 3S 0.01704 -0.00115 0.00000 0.00167 -0.00049 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00737 0.00334 0.00000 -0.00072 0.00143 + 29 4PZ 0.00534 -0.00112 0.00000 0.00053 -0.00048 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.02235 -0.00009 0.00000 -0.00220 -0.00005 + 32 5PZ 0.00535 -0.00116 0.00000 0.00053 -0.00049 + 33 3 H 1S -0.14652 -0.03056 0.00000 -0.01440 -0.01303 + 34 2S -0.11664 -0.00809 0.00000 -0.01147 -0.00340 + 35 3S -0.01704 -0.00115 0.00000 -0.00167 -0.00049 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00737 -0.00334 0.00000 -0.00072 -0.00143 + 38 4PZ -0.00534 -0.00112 0.00000 -0.00053 -0.00048 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.02235 0.00009 0.00000 -0.00220 0.00005 + 41 5PZ -0.00535 -0.00116 0.00000 -0.00053 -0.00049 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00121 + 13 7PZ 0.00000 0.00000 0.00003 + 14 8D 0 0.00000 0.00000 0.00002 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00081 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00005 0.00003 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00006 -0.00004 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.00096 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.00009 -0.00006 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.01172 -0.00127 -0.00088 0.00000 + 25 2S 0.00000 -0.00933 -0.00033 -0.00024 0.00000 + 26 3S 0.00000 -0.00136 -0.00005 -0.00003 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00059 0.00014 0.00010 0.00000 + 29 4PZ 0.00000 -0.00043 -0.00005 -0.00003 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00179 -0.00001 0.00000 0.00000 + 32 5PZ 0.00000 -0.00043 -0.00005 -0.00003 0.00000 + 33 3 H 1S 0.00000 0.01172 -0.00127 -0.00088 0.00000 + 34 2S 0.00000 0.00933 -0.00033 -0.00024 0.00000 + 35 3S 0.00000 0.00136 -0.00005 -0.00003 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.00059 -0.00014 -0.00010 0.00000 + 38 4PZ 0.00000 0.00043 -0.00005 -0.00003 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00179 0.00001 0.00000 0.00000 + 41 5PZ 0.00000 0.00043 -0.00005 -0.00003 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00054 + 17 8D+2 0.00000 0.00010 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00013 0.00000 0.00015 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00018 0.00000 0.00022 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00784 -0.00259 0.00000 0.00316 0.00000 + 25 2S -0.00624 -0.00070 0.00000 0.00085 0.00000 + 26 3S -0.00091 -0.00010 0.00000 0.00012 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00039 0.00028 0.00000 -0.00034 0.00000 + 29 4PZ -0.00029 -0.00009 0.00000 0.00012 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00120 -0.00001 0.00000 0.00001 0.00000 + 32 5PZ -0.00029 -0.00010 0.00000 0.00012 0.00000 + 33 3 H 1S 0.00784 -0.00259 0.00000 0.00316 0.00000 + 34 2S 0.00624 -0.00070 0.00000 0.00085 0.00000 + 35 3S 0.00091 -0.00010 0.00000 0.00012 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00039 -0.00028 0.00000 0.00034 0.00000 + 38 4PZ 0.00029 -0.00009 0.00000 0.00012 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00120 0.00001 0.00000 -0.00001 0.00000 + 41 5PZ 0.00029 -0.00010 0.00000 0.00012 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00077 + 22 9D+2 0.00000 0.00032 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00935 0.00458 0.00000 0.17977 + 25 2S 0.00744 0.00123 0.00000 0.10804 0.07689 + 26 3S 0.00109 0.00017 0.00000 0.01572 0.01120 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00047 -0.00050 0.00000 -0.01294 -0.00646 + 29 4PZ 0.00034 0.00017 0.00000 0.00656 0.00394 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00143 0.00001 0.00000 -0.01715 -0.01380 + 32 5PZ 0.00034 0.00018 0.00000 0.00665 0.00399 + 33 3 H 1S -0.00935 0.00458 0.00000 -0.04787 -0.07318 + 34 2S -0.00744 0.00123 0.00000 -0.07318 -0.06738 + 35 3S -0.00109 0.00017 0.00000 -0.01075 -0.00987 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00047 0.00050 0.00000 0.00148 -0.00266 + 38 4PZ -0.00034 0.00017 0.00000 -0.00174 -0.00267 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00143 -0.00001 0.00000 -0.01757 -0.01384 + 41 5PZ -0.00034 0.00018 0.00000 -0.00166 -0.00263 + 26 27 28 29 30 + 26 3S 0.00163 + 27 4PX 0.00000 0.00000 + 28 4PY -0.00094 0.00000 0.00108 + 29 4PZ 0.00057 0.00000 -0.00047 0.00024 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00201 0.00000 0.00085 -0.00062 0.00000 + 32 5PZ 0.00058 0.00000 -0.00048 0.00024 0.00000 + 33 3 H 1S -0.01075 0.00000 -0.00148 -0.00174 0.00000 + 34 2S -0.00987 0.00000 0.00266 -0.00267 0.00000 + 35 3S -0.00144 0.00000 0.00039 -0.00039 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00039 0.00000 -0.00050 0.00006 0.00000 + 38 4PZ -0.00039 0.00000 -0.00006 -0.00006 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00202 0.00000 0.00090 -0.00064 0.00000 + 41 5PZ -0.00039 0.00000 -0.00006 -0.00006 0.00000 + 31 32 33 34 35 + 31 5PY 0.00266 + 32 5PZ -0.00063 0.00025 + 33 3 H 1S 0.01757 -0.00166 0.17977 + 34 2S 0.01384 -0.00263 0.10804 0.07689 + 35 3S 0.00202 -0.00039 0.01572 0.01120 0.00163 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00090 0.00006 0.01294 0.00646 0.00094 + 38 4PZ 0.00064 -0.00006 0.00656 0.00394 0.00057 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00264 -0.00064 0.01715 0.01380 0.00201 + 41 5PZ 0.00064 -0.00005 0.00665 0.00399 0.00058 + 36 37 38 39 40 + 36 4PX 0.00000 + 37 4PY 0.00000 0.00108 + 38 4PZ 0.00000 0.00047 0.00024 + 39 5PX 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00085 0.00062 0.00000 0.00266 + 41 5PZ 0.00000 0.00048 0.00024 0.00000 0.00063 + 41 + 41 5PZ 0.00025 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06436 + 2 2S -0.02393 0.32848 + 3 3S -0.03234 0.22361 0.27565 + 4 4S -0.00030 -0.00631 -0.00092 0.00423 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38835 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15767 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00463 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00452 0.05851 0.04665 -0.00740 0.00000 + 25 2S 0.00060 0.01591 0.00436 -0.00627 0.00000 + 26 3S -0.00005 0.00170 0.00171 -0.00082 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00302 + 28 4PY -0.00101 0.00738 0.00291 -0.00011 0.00000 + 29 4PZ -0.00022 0.00162 0.00100 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00034 + 31 5PY 0.00084 -0.00001 0.00010 0.00003 0.00000 + 32 5PZ 0.00007 0.00097 0.00001 -0.00014 0.00000 + 33 3 H 1S -0.00452 0.05851 0.04665 -0.00740 0.00000 + 34 2S 0.00060 0.01591 0.00436 -0.00627 0.00000 + 35 3S -0.00005 0.00170 0.00171 -0.00082 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00302 + 37 4PY -0.00101 0.00738 0.00291 -0.00011 0.00000 + 38 4PZ -0.00022 0.00162 0.00100 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00034 + 40 5PY 0.00084 -0.00001 0.00010 0.00003 0.00000 + 41 5PZ 0.00007 0.00097 0.00001 -0.00014 0.00000 + 6 7 8 9 10 + 6 5PY 0.37724 + 7 5PZ 0.00000 0.34626 + 8 6PX 0.00000 0.00000 0.22723 + 9 6PY 0.01968 0.00000 0.00000 0.00365 + 10 6PZ 0.00000 0.12690 0.00000 0.00000 0.16727 + 11 7PX 0.00000 0.00000 0.01397 0.00000 0.00000 + 12 7PY -0.00459 0.00000 0.00000 -0.00178 0.00000 + 13 7PZ 0.00000 0.00266 0.00000 0.00000 0.00729 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.10753 0.01971 0.00000 0.01494 0.01601 + 25 2S 0.04485 0.00538 0.00000 0.01119 0.00876 + 26 3S 0.00106 0.00008 0.00000 0.00046 0.00021 + 27 4PX 0.00000 0.00000 0.00299 0.00000 0.00000 + 28 4PY 0.00463 0.00248 0.00000 -0.00005 0.00064 + 29 4PZ 0.00246 0.00079 0.00000 0.00012 0.00124 + 30 5PX 0.00000 0.00000 0.00062 0.00000 0.00000 + 31 5PY -0.00270 -0.00016 0.00000 -0.00156 -0.00016 + 32 5PZ 0.00115 -0.00284 0.00000 0.00017 -0.00463 + 33 3 H 1S 0.10753 0.01971 0.00000 0.01494 0.01601 + 34 2S 0.04485 0.00538 0.00000 0.01119 0.00876 + 35 3S 0.00106 0.00008 0.00000 0.00046 0.00021 + 36 4PX 0.00000 0.00000 0.00299 0.00000 0.00000 + 37 4PY 0.00463 0.00248 0.00000 -0.00005 0.00064 + 38 4PZ 0.00246 0.00079 0.00000 0.00012 0.00124 + 39 5PX 0.00000 0.00000 0.00062 0.00000 0.00000 + 40 5PY -0.00270 -0.00016 0.00000 -0.00156 -0.00016 + 41 5PZ 0.00115 -0.00284 0.00000 0.00017 -0.00463 + 11 12 13 14 15 + 11 7PX 0.00239 + 12 7PY 0.00000 0.00241 + 13 7PZ 0.00000 0.00000 0.00089 + 14 8D 0 0.00000 0.00000 0.00000 0.00025 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00011 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00519 0.00055 0.00038 0.00000 + 25 2S 0.00000 -0.00750 0.00055 0.00004 0.00000 + 26 3S 0.00000 -0.00080 0.00003 0.00000 0.00000 + 27 4PX 0.00012 0.00000 0.00000 0.00000 -0.00003 + 28 4PY 0.00000 0.00010 0.00001 -0.00002 0.00000 + 29 4PZ 0.00000 -0.00001 0.00004 -0.00004 0.00000 + 30 5PX 0.00005 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00154 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 -0.00004 -0.00028 0.00003 0.00000 + 33 3 H 1S 0.00000 -0.00519 0.00055 0.00038 0.00000 + 34 2S 0.00000 -0.00750 0.00055 0.00004 0.00000 + 35 3S 0.00000 -0.00080 0.00003 0.00000 0.00000 + 36 4PX 0.00012 0.00000 0.00000 0.00000 -0.00003 + 37 4PY 0.00000 0.00010 0.00001 -0.00002 0.00000 + 38 4PZ 0.00000 -0.00001 0.00004 -0.00004 0.00000 + 39 5PX 0.00005 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00154 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 -0.00004 -0.00028 0.00003 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00108 + 17 8D+2 0.00000 0.00067 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00038 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00065 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00013 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000 + 25 2S 0.00061 0.00019 0.00000 -0.00014 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00017 0.00003 0.00000 0.00011 0.00000 + 29 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000 + 32 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000 + 33 3 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000 + 34 2S 0.00061 0.00019 0.00000 -0.00014 0.00000 + 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00017 0.00003 0.00000 0.00011 0.00000 + 38 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000 + 41 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00153 + 22 9D+2 0.00000 0.00066 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00464 -0.00251 0.00000 0.37281 + 25 2S -0.00202 -0.00033 0.00000 0.15491 0.16147 + 26 3S -0.00003 -0.00001 0.00000 0.00977 0.01624 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00002 0.00019 0.00000 0.00000 0.00000 + 29 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00031 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00464 -0.00251 0.00000 -0.00249 -0.02347 + 34 2S -0.00202 -0.00033 0.00000 -0.02347 -0.05368 + 35 3S -0.00003 -0.00001 0.00000 -0.00425 -0.00968 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00002 0.00019 0.00000 0.00015 -0.00058 + 38 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00031 0.00000 0.00000 -0.01201 -0.01443 + 41 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00331 + 27 4PX 0.00000 0.00045 + 28 4PY 0.00000 0.00000 0.00220 + 29 4PZ 0.00000 0.00000 0.00000 0.00070 + 30 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00079 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00012 0.00000 + 33 3 H 1S -0.00425 0.00000 0.00015 0.00000 0.00000 + 34 2S -0.00968 0.00000 -0.00058 0.00000 0.00000 + 35 3S -0.00231 0.00000 -0.00003 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00003 0.00000 0.00006 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00093 0.00000 -0.00037 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 31 32 33 34 35 + 31 5PY 0.00532 + 32 5PZ 0.00000 0.00072 + 33 3 H 1S -0.01201 0.00000 0.37281 + 34 2S -0.01443 0.00000 0.15491 0.16147 + 35 3S -0.00093 0.00000 0.00977 0.01624 0.00331 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00037 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00193 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00045 + 37 4PY 0.00000 0.00220 + 38 4PZ 0.00000 0.00000 0.00070 + 39 5PX 0.00002 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00079 0.00000 0.00000 0.00532 + 41 5PZ 0.00000 0.00000 0.00012 0.00000 0.00000 + 41 + 41 5PZ 0.00072 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99919 0.99971 0.99948 0.00023 + 2 2S 0.69404 0.38032 0.31372 0.06660 + 3 3S 0.57946 0.34059 0.23887 0.10171 + 4 4S -0.03272 -0.01231 -0.02041 0.00810 + 5 5PX 0.55737 0.55737 0.00000 0.55737 + 6 5PY 0.71027 0.35514 0.35514 0.00000 + 7 5PZ 0.52670 0.49772 0.02898 0.46874 + 8 6PX 0.40608 0.40608 0.00000 0.40608 + 9 6PY 0.07207 0.03604 0.03604 0.00000 + 10 6PZ 0.34557 0.33298 0.01259 0.32039 + 11 7PX 0.02133 0.02133 0.00000 0.02133 + 12 7PY -0.02777 -0.01388 -0.01388 0.00000 + 13 7PZ 0.01263 0.01206 0.00057 0.01149 + 14 8D 0 0.00093 0.00072 0.00021 0.00052 + 15 8D+1 -0.00001 -0.00001 0.00000 -0.00001 + 16 8D-1 0.00937 0.00469 0.00469 0.00000 + 17 8D+2 0.00555 0.00384 0.00171 0.00214 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00163 -0.00097 -0.00066 -0.00031 + 20 9D+1 0.00001 0.00001 0.00000 0.00001 + 21 9D-1 -0.01081 -0.00541 -0.00541 0.00000 + 22 9D+2 -0.00487 -0.00218 -0.00269 0.00051 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.74091 0.37849 0.36242 0.01607 + 25 2S 0.30694 0.15270 0.15424 -0.00153 + 26 3S 0.01567 0.00758 0.00809 -0.00051 + 27 4PX 0.00658 0.00658 0.00000 0.00658 + 28 4PY 0.01968 0.01000 0.00968 0.00033 + 29 4PZ 0.00777 0.00566 0.00211 0.00355 + 30 5PX 0.00104 0.00104 0.00000 0.00104 + 31 5PY -0.02540 -0.01259 -0.01280 0.00021 + 32 5PZ -0.00456 -0.00636 0.00180 -0.00816 + 33 3 H 1S 0.74091 0.37849 0.36242 0.01607 + 34 2S 0.30694 0.15270 0.15424 -0.00153 + 35 3S 0.01567 0.00758 0.00809 -0.00051 + 36 4PX 0.00658 0.00658 0.00000 0.00658 + 37 4PY 0.01968 0.01000 0.00968 0.00033 + 38 4PZ 0.00777 0.00566 0.00211 0.00355 + 39 5PX 0.00104 0.00104 0.00000 0.00104 + 40 5PY -0.02540 -0.01259 -0.01280 0.00021 + 41 5PZ -0.00456 -0.00636 0.00180 -0.00816 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.163735 0.349514 0.349514 + 2 H 0.349514 0.910681 -0.191577 + 3 H 0.349514 -0.191577 0.910681 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 2.019250 -0.027183 -0.027183 + 2 H -0.027183 0.036836 0.007906 + 3 H -0.027183 0.007906 0.036836 + Mulliken charges and spin densities: + 1 2 + 1 C 0.137237 1.964884 + 2 H -0.068618 0.017558 + 3 H -0.068618 0.017558 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 24.3272 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.5864 Tot= 0.5864 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.2978 YY= -5.8818 ZZ= -7.7475 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.9888 YY= 1.4273 ZZ= -0.4385 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0220 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3657 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9589 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.5836 YYYY= -13.2267 ZZZZ= -10.7763 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.5588 XXZZ= -3.5811 YYZZ= -4.1881 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.140519694204D+00 E-N=-1.027200208366D+02 KE= 3.887628213514D+01 + Symmetry A1 KE= 3.580721078546D+01 + Symmetry A2 KE= 2.975773622090D-34 + Symmetry B1 KE= 1.139521298109D+00 + Symmetry B2 KE= 1.929550051572D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.273136 16.040118 + 2 (A1)--O -0.942461 1.251698 + 3 (B2)--O -0.625106 0.964775 + 4 (A1)--O -0.447835 1.223578 + 5 (B1)--O -0.401698 1.139521 + 6 (A1)--V 0.037985 0.079116 + 7 (B2)--V 0.056175 0.075671 + 8 (A1)--V 0.111475 0.170800 + 9 (B1)--V 0.115970 0.189126 + 10 (B2)--V 0.159784 0.199197 + 11 (A1)--V 0.173388 0.284234 + 12 (A1)--V 0.244108 0.579796 + 13 (B2)--V 0.298768 0.569366 + 14 (A2)--V 0.344895 0.422482 + 15 (A1)--V 0.393741 0.531627 + 16 (B1)--V 0.407718 0.508781 + 17 (B2)--V 0.460201 0.593017 + 18 (A1)--V 0.489863 0.663483 + 19 (B2)--V 0.515457 0.583813 + 20 (B1)--V 0.517682 0.669457 + 21 (A1)--V 0.540544 0.829741 + 22 (A1)--V 0.607005 1.081355 + 23 (B2)--V 0.636449 0.797979 + 24 (A2)--V 0.642865 0.715913 + 25 (A1)--V 0.855001 1.829155 + 26 (B1)--V 0.857327 1.964334 + 27 (B2)--V 0.972258 2.177753 + 28 (A1)--V 1.080724 1.995283 + 29 (B2)--V 1.415918 2.060791 + 30 (A2)--V 1.513194 2.013106 + 31 (B1)--V 1.585785 2.135315 + 32 (A1)--V 1.610775 2.143909 + 33 (A1)--V 1.677839 2.294223 + 34 (B2)--V 1.763609 2.289399 + 35 (A1)--V 1.994645 2.584811 + 36 (B1)--V 2.003611 2.495092 + 37 (B2)--V 2.299855 3.042974 + 38 (A2)--V 2.312554 2.766510 + 39 (A1)--V 2.367407 3.109649 + 40 (B2)--V 2.822345 4.440330 + 41 (A1)--V 3.018613 4.257728 + Total kinetic energy from orbitals= 4.123938112663D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.38760 217.86915 77.74113 72.67333 + 2 H(1) 0.01179 26.34870 9.40187 8.78898 + 3 H(1) 0.01179 26.34870 9.40187 8.78898 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.671162 -1.051853 0.380691 + 2 Atom -0.051798 0.093043 -0.041245 + 3 Atom -0.051798 0.093043 -0.041245 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.079381 + 3 Atom 0.000000 0.000000 0.079381 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0519 -141.149 -50.365 -47.082 0.0000 1.0000 0.0000 + 1 C(13) Bbb 0.3807 51.085 18.228 17.040 0.0000 0.0000 1.0000 + Bcc 0.6712 90.063 32.137 30.042 1.0000 0.0000 0.0000 + + Baa -0.0781 -41.654 -14.863 -13.894 0.0000 0.4208 0.9071 + 2 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000 + Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 -0.4208 + + Baa -0.0781 -41.654 -14.863 -13.894 0.0000 -0.4208 0.9071 + 3 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000 + Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 0.4208 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:55:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H2(3)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,3\C\H,1,1.08097342\H,1,1.08097342,2,133.83742404\\Version= + ES64L-G09RevD.01\State=3-B1\HF=-38.9228832\MP2=-39.0270171\MP3=-39.044 + 5428\PUHF=-38.9228832\PMP2-0=-39.0270171\MP4SDQ=-39.047168\CCSD=-39.04 + 78878\CCSD(T)=-39.0502257\RMSD=7.197e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + The impersonal hand of government can + never replace the helping hand of a neighbor. + -- Hubert H. Humphrey + Job cpu time: 0 days 0 hours 0 minutes 37.4 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:55:32 2019. diff --git a/G09/Small_core/Molecules/avdz/CH2_3B1.xyz b/G09/Small_core/Molecules/avdz/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Small_core/Molecules/avdz/CH3.inp b/G09/Small_core/Molecules/avdz/CH3.inp new file mode 100644 index 0000000..755daaa --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH3.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Small_core/Molecules/avdz/CH3.out b/G09/Small_core/Molecules/avdz/CH3.out new file mode 100644 index 0000000..375d798 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH3.out @@ -0,0 +1,2271 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3.inp + Output=CH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6992.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6993. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:55:32 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 CH + H 1 CH 2 120. + H 1 CH 2 120. 3 180. 0 + Variables: + CH 1.08131 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:55:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.081308 + 3 1 0 0.936440 0.000000 -0.540654 + 4 1 0 -0.936440 0.000000 -0.540654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 H 1.081308 0.000000 + 3 H 1.081308 1.872881 0.000000 + 4 H 1.081308 1.872881 1.872881 0.000000 + Stoichiometry CH3(2) + Framework group D3H[O(C),3C2(H)] + Deg. of freedom 1 + Full point group D3H NOp 12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 1.081308 0.000000 + 3 1 0 0.936440 -0.540654 0.000000 + 4 1 0 -0.936440 -0.540654 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 + Leave Link 202 at Fri Apr 5 14:55:32 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 46 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 2.043376419935 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 2.043376419935 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 2.043376419935 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 2.043376419935 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 2.043376419935 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 1.769615889158 -1.021688209968 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 1.769615889158 -1.021688209968 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 20 S 3 bf 42 - 42 -1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 21 S 1 bf 43 - 43 -1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 1 bf 44 - 44 -1.769615889158 -1.021688209968 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 23 P 1 bf 45 - 47 -1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 24 P 1 bf 48 - 50 -1.769615889158 -1.021688209968 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + There are 25 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 9 symmetry adapted cartesian basis functions of B2 symmetry. + There are 23 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 76 primitive gaussians, 52 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 9.6565912257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:55:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 50 RedAO= T EigKep= 1.01D-03 NBF= 23 4 14 9 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 14 9 + Leave Link 302 at Fri Apr 5 14:55:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:55:32 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -39.6280298327329 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') + (A1') (E") (E") (E') (E') (A2") (A2') (A1') (A1') + (E') (E') (E") (E") (E') (E') (A1') (A2") (E') + (E') (E') (E') (E") (E") (A1') (A2') (A2") (E') + (E') (A1') (E") (E") (E') (E') (A1') (E') (E') + The electronic state of the initial guess is 2-A2". + Leave Link 401 at Fri Apr 5 14:55:33 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1687502. + IVT= 27694 IEndB= 27694 NGot= 33554432 MDV= 33086499 + LenX= 33086499 LenY= 33083354 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -39.5034702008599 + DIIS: error= 3.38D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -39.5034702008599 IErMin= 1 ErrMin= 3.38D-02 + ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-02 BMatP= 6.55D-02 + IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.099 Goal= None Shift= 0.000 + GapD= 0.099 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.04D-02 MaxDP=1.71D-01 OVMax= 2.14D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -39.5186738663293 Delta-E= -0.015203665469 Rises=F Damp=T + DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -39.5186738663293 IErMin= 2 ErrMin= 2.02D-02 + ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 6.55D-02 + IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 + Coeff-Com: -0.120D+01 0.220D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.956D+00 0.196D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=8.67D-03 MaxDP=1.77D-01 DE=-1.52D-02 OVMax= 3.64D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -39.5468525844704 Delta-E= -0.028178718141 Rises=F Damp=F + DIIS: error= 2.26D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -39.5468525844704 IErMin= 2 ErrMin= 2.02D-02 + ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-03 BMatP= 2.84D-02 + IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 + Coeff-Com: -0.589D+00 0.905D+00 0.684D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.456D+00 0.701D+00 0.755D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.46D-03 MaxDP=1.63D-01 DE=-2.82D-02 OVMax= 2.00D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -39.5612976512805 Delta-E= -0.014445066810 Rises=F Damp=F + DIIS: error= 4.97D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -39.5612976512805 IErMin= 4 ErrMin= 4.97D-03 + ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 4.64D-03 + IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 + Coeff-Com: -0.167D+00 0.228D+00 0.920D-01 0.847D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.159D+00 0.216D+00 0.875D-01 0.855D+00 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=4.68D-04 MaxDP=9.98D-03 DE=-1.44D-02 OVMax= 1.32D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -39.5614456471472 Delta-E= -0.000147995867 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -39.5614456471472 IErMin= 5 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 1.83D-04 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.653D-01 0.959D-01-0.500D-01-0.275D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.630D-01 0.925D-01-0.482D-01-0.265D+00 0.128D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.61D-04 MaxDP=8.41D-03 DE=-1.48D-04 OVMax= 1.37D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -39.5615999832045 Delta-E= -0.000154336057 Rises=F Damp=F + DIIS: error= 1.61D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -39.5615999832045 IErMin= 6 ErrMin= 1.61D-03 + ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 6.40D-05 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 + Coeff-Com: -0.125D-01 0.213D-01-0.237D-02-0.724D-01-0.471D+00 0.154D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.209D-01-0.233D-02-0.713D-01-0.463D+00 0.153D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.51D-04 MaxDP=5.13D-03 DE=-1.54D-04 OVMax= 8.72D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -39.5616383346618 Delta-E= -0.000038351457 Rises=F Damp=F + DIIS: error= 3.96D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -39.5616383346618 IErMin= 7 ErrMin= 3.96D-04 + ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-07 BMatP= 1.28D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 + Coeff-Com: -0.429D-02 0.506D-02 0.141D-02 0.237D-01 0.924D-01-0.570D+00 + Coeff-Com: 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.428D-02 0.504D-02 0.140D-02 0.236D-01 0.921D-01-0.568D+00 + Coeff: 0.145D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.53D-05 MaxDP=1.36D-03 DE=-3.84D-05 OVMax= 2.30D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -39.5616407814669 Delta-E= -0.000002446805 Rises=F Damp=F + DIIS: error= 8.17D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -39.5616407814669 IErMin= 8 ErrMin= 8.17D-05 + ErrMax= 8.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 8.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.720D-03 0.110D-02-0.955D-03-0.511D-02-0.163D-02 0.684D-01 + Coeff-Com: -0.360D+00 0.130D+01 + Coeff: -0.720D-03 0.110D-02-0.955D-03-0.511D-02-0.163D-02 0.684D-01 + Coeff: -0.360D+00 0.130D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.05D-06 MaxDP=2.51D-04 DE=-2.45D-06 OVMax= 4.49D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -39.5616408826853 Delta-E= -0.000000101218 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -39.5616408826853 IErMin= 9 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-03-0.321D-03 0.105D-04 0.942D-03-0.772D-03-0.157D-01 + Coeff-Com: 0.432D-01-0.304D+00 0.128D+01 + Coeff: 0.249D-03-0.321D-03 0.105D-04 0.942D-03-0.772D-03-0.157D-01 + Coeff: 0.432D-01-0.304D+00 0.128D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=1.06D-04 DE=-1.01D-07 OVMax= 1.82D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -39.5616408884281 Delta-E= -0.000000005743 Rises=F Damp=F + DIIS: error= 5.00D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -39.5616408884281 IErMin=10 ErrMin= 5.00D-06 + ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-04 0.136D-04 0.458D-04-0.123D-03 0.450D-03 0.346D-02 + Coeff-Com: -0.536D-02 0.672D-01-0.249D+00 0.118D+01 + Coeff: -0.145D-04 0.136D-04 0.458D-04-0.123D-03 0.450D-03 0.346D-02 + Coeff: -0.536D-02 0.672D-01-0.249D+00 0.118D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.72D-07 MaxDP=2.21D-05 DE=-5.74D-09 OVMax= 3.77D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -39.5616408888390 Delta-E= -0.000000000411 Rises=F Damp=F + DIIS: error= 7.98D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -39.5616408888390 IErMin=11 ErrMin= 7.98D-08 + ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 1.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-05 0.206D-05 0.301D-05 0.194D-05-0.673D-04 0.846D-04 + Coeff-Com: 0.113D-02-0.600D-02 0.110D-01 0.304D-01 0.963D+00 + Coeff: -0.193D-05 0.206D-05 0.301D-05 0.194D-05-0.673D-04 0.846D-04 + Coeff: 0.113D-02-0.600D-02 0.110D-01 0.304D-01 0.963D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=2.09D-07 DE=-4.11D-10 OVMax= 1.81D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -39.5616408888391 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.03D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -39.5616408888391 IErMin=12 ErrMin= 3.03D-08 + ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-15 BMatP= 1.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-06 0.478D-06-0.383D-06-0.199D-05 0.203D-04 0.217D-04 + Coeff-Com: -0.294D-03 0.216D-02-0.654D-02 0.740D-02-0.254D+00 0.125D+01 + Coeff: -0.333D-06 0.478D-06-0.383D-06-0.199D-05 0.203D-04 0.217D-04 + Coeff: -0.294D-03 0.216D-02-0.654D-02 0.740D-02-0.254D+00 0.125D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.14D-09 MaxDP=1.06D-07 DE=-1.49D-13 OVMax= 1.67D-07 + + SCF Done: E(ROHF) = -39.5616408888 A.U. after 12 cycles + NFock= 12 Conv=0.31D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.948602555422D+01 PE=-1.109855831513D+02 EE= 2.228132548257D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:55:33 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 50 + NBasis= 50 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 50 NOA= 5 NOB= 4 NVA= 45 NVB= 46 + + **** Warning!!: The largest alpha MO coefficient is 0.14528615D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13699968D+02 + + Singles contribution to E2= -0.2425884239D-02 + Leave Link 801 at Fri Apr 5 14:55:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33334821 + LASXX= 76259 LTotXX= 76259 LenRXX= 159516 + LTotAB= 83257 MaxLAS= 262000 LenRXY= 0 + NonZer= 235775 LenScr= 720896 LnRSAI= 262000 + LnScr1= 720896 LExtra= 0 Total= 1863308 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33334821 + LASXX= 63861 LTotXX= 63861 LenRXX= 120161 + LTotAB= 56300 MaxLAS= 209600 LenRXY= 0 + NonZer= 184022 LenScr= 720896 LnRSAI= 209600 + LnScr1= 720896 LExtra= 0 Total= 1771553 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7249195882D-02 E2= -0.1945067189D-01 + alpha-beta T2 = 0.3679322440D-01 E2= -0.1102341124D+00 + beta-beta T2 = 0.2505657257D-02 E2= -0.7341875326D-02 + ANorm= 0.1023750309D+01 + E2 = -0.1394525439D+00 EUMP2 = -0.39701093432724D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.39561640889D+02 E(PMP2)= -0.39701093433D+02 + Leave Link 804 at Fri Apr 5 14:55:34 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639028. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.22076169D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0387805D-02 conv= 1.00D-05. + RLE energy= -0.1370530618 + E3= -0.19632189D-01 EROMP3= -0.39720725622D+02 + E4(SDQ)= -0.24318329D-02 ROMP4(SDQ)= -0.39723157455D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13700932 E(Corr)= -39.698650207 + NORM(A)= 0.10228086D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.6065527D-01 conv= 1.00D-05. + RLE energy= -0.1402141862 + DE(Corr)= -0.15631281 E(CORR)= -39.717953698 Delta=-1.93D-02 + NORM(A)= 0.10239291D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4160475D-01 conv= 1.00D-05. + RLE energy= -0.1522249077 + DE(Corr)= -0.15696684 E(CORR)= -39.718607724 Delta=-6.54D-04 + NORM(A)= 0.10288987D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.5209076D-02 conv= 1.00D-05. + RLE energy= -0.1659412424 + DE(Corr)= -0.15968408 E(CORR)= -39.721324969 Delta=-2.72D-03 + NORM(A)= 0.10358893D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.5930558D-02 conv= 1.00D-05. + RLE energy= -0.1622278502 + DE(Corr)= -0.16285682 E(CORR)= -39.724497705 Delta=-3.17D-03 + NORM(A)= 0.10339668D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.1450412D-03 conv= 1.00D-05. + RLE energy= -0.1619982646 + DE(Corr)= -0.16204203 E(CORR)= -39.723682920 Delta= 8.15D-04 + NORM(A)= 0.10338613D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.7108983D-04 conv= 1.00D-05. + RLE energy= -0.1620008905 + DE(Corr)= -0.16199668 E(CORR)= -39.723637567 Delta= 4.54D-05 + NORM(A)= 0.10338633D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2635303D-04 conv= 1.00D-05. + RLE energy= -0.1619959455 + DE(Corr)= -0.16199734 E(CORR)= -39.723638230 Delta=-6.64D-07 + NORM(A)= 0.10338598D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.3500648D-05 conv= 1.00D-05. + RLE energy= -0.1619959889 + DE(Corr)= -0.16199596 E(CORR)= -39.723636852 Delta= 1.38D-06 + NORM(A)= 0.10338596D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.6116156D-05 conv= 1.00D-05. + RLE energy= -0.1619960097 + DE(Corr)= -0.16199602 E(CORR)= -39.723636907 Delta=-5.44D-08 + NORM(A)= 0.10338597D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.3455229D-06 conv= 1.00D-05. + RLE energy= -0.1619961173 + DE(Corr)= -0.16199606 E(CORR)= -39.723636949 Delta=-4.20D-08 + NORM(A)= 0.10338598D+01 + CI/CC converged in 11 iterations to DelEn=-4.20D-08 Conv= 1.00D-07 ErrA1= 6.35D-06 Conv= 1.00D-05 + Largest amplitude= 3.08D-02 + Time for triples= 15.85 seconds. + T4(CCSD)= -0.34164805D-02 + T5(CCSD)= 0.37053979D-04 + CCSD(T)= -0.39727016375D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:56:40 2019, MaxMem= 33554432 cpu: 19.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') + (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E') + (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') + (E') (E') (E') (E") (E") (A1') (A2') (A2") (E') + (E') (A1') (E") (E") (E') (E') (A1') (E') (E') + The electronic state is 2-A2". + Alpha occ. eigenvalues -- -11.24251 -0.94145 -0.58340 -0.58340 -0.37366 + Alpha virt. eigenvalues -- 0.03745 0.05995 0.05995 0.11692 0.15074 + Alpha virt. eigenvalues -- 0.15074 0.17398 0.28474 0.28474 0.28652 + Alpha virt. eigenvalues -- 0.36132 0.36132 0.44473 0.44473 0.48526 + Alpha virt. eigenvalues -- 0.50911 0.53774 0.56651 0.56834 0.56834 + Alpha virt. eigenvalues -- 0.62335 0.62335 0.66236 0.66236 0.90968 + Alpha virt. eigenvalues -- 0.92949 1.12128 1.12128 1.45236 1.45236 + Alpha virt. eigenvalues -- 1.51819 1.51819 1.74618 1.83246 1.96648 + Alpha virt. eigenvalues -- 1.98055 1.98055 2.10585 2.27235 2.27235 + Alpha virt. eigenvalues -- 2.48420 2.48420 2.82594 3.01096 3.01096 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1')--O (A1')--O (E')--O (E')--O (A2")--O + Eigenvalues -- -11.24251 -0.94145 -0.58340 -0.58340 -0.37366 + 1 1 C 1S 0.99767 -0.18970 0.00000 0.00000 0.00000 + 2 2S 0.02025 0.38306 0.00000 0.00000 0.00000 + 3 3S -0.02837 0.21566 0.00000 0.00000 0.00000 + 4 4S -0.00803 -0.01687 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.43196 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.43196 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.59604 + 8 6PX 0.00000 0.00000 0.10127 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.10127 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.48328 + 11 7PX 0.00000 0.00000 -0.00483 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00483 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.06609 + 14 8D 0 -0.00071 -0.00425 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.02692 0.00000 + 18 8D-2 0.00000 0.00000 -0.02692 0.00000 0.00000 + 19 9D 0 0.00161 0.00776 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.05767 0.00000 + 23 9D-2 0.00000 0.00000 0.05767 0.00000 0.00000 + 24 2 H 1S 0.00023 0.20840 0.00000 0.38442 0.00000 + 25 2S 0.00941 0.05378 0.00000 0.29910 0.00000 + 26 3S 0.00098 0.00444 0.00000 0.01030 0.00000 + 27 4PX 0.00000 0.00000 0.01198 0.00000 0.00000 + 28 4PY 0.00043 -0.02816 0.00000 -0.02044 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041 + 30 5PX 0.00000 0.00000 -0.03269 0.00000 0.00000 + 31 5PY -0.00282 -0.01218 0.00000 -0.04829 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407 + 33 3 H 1S 0.00023 0.20840 0.33292 -0.19221 0.00000 + 34 2S 0.00941 0.05378 0.25903 -0.14955 0.00000 + 35 3S 0.00098 0.00444 0.00892 -0.00515 0.00000 + 36 4PX 0.00037 -0.02438 -0.01234 0.01404 0.00000 + 37 4PY -0.00022 0.01408 0.01404 0.00388 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041 + 39 5PX -0.00244 -0.01055 -0.04439 0.00676 0.00000 + 40 5PY 0.00141 0.00609 0.00676 -0.03659 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407 + 42 4 H 1S 0.00023 0.20840 -0.33292 -0.19221 0.00000 + 43 2S 0.00941 0.05378 -0.25903 -0.14955 0.00000 + 44 3S 0.00098 0.00444 -0.00892 -0.00515 0.00000 + 45 4PX -0.00037 0.02438 -0.01234 -0.01404 0.00000 + 46 4PY -0.00022 0.01408 -0.01404 0.00388 0.00000 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041 + 48 5PX 0.00244 0.01055 -0.04439 -0.00676 0.00000 + 49 5PY 0.00141 0.00609 -0.00676 -0.03659 0.00000 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407 + 6 7 8 9 10 + (A1')--V (E')--V (E')--V (A2")--V (E')--V + Eigenvalues -- 0.03745 0.05995 0.05995 0.11692 0.15074 + 1 1 C 1S -0.03808 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.03390 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.98455 0.00000 0.00000 0.00000 0.00000 + 4 4S 3.19224 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.06647 0.00000 0.00000 0.09400 + 6 5PY 0.00000 0.00000 -0.06647 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.16056 0.00000 + 8 6PX 0.00000 -0.33783 0.00000 0.00000 -1.66290 + 9 6PY 0.00000 0.00000 -0.33783 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 -0.17454 0.00000 + 11 7PX 0.00000 -1.72522 0.00000 0.00000 -4.26970 + 12 7PY 0.00000 0.00000 -1.72522 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 1.27406 0.00000 + 14 8D 0 0.00311 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00822 0.00000 0.00000 + 18 8D-2 0.00000 0.00822 0.00000 0.00000 -0.00824 + 19 9D 0 -0.09158 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.09695 0.00000 0.00000 + 23 9D-2 0.00000 -0.09695 0.00000 0.00000 0.34238 + 24 2 H 1S 0.00150 0.00000 -0.03015 0.00000 0.00000 + 25 2S -0.61234 0.00000 0.36026 0.00000 0.00000 + 26 3S -1.12464 0.00000 4.83957 0.00000 0.00000 + 27 4PX 0.00000 -0.00432 0.00000 0.00000 -0.01109 + 28 4PY -0.00410 0.00000 0.00426 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000 + 30 5PX 0.00000 0.18450 0.00000 0.00000 0.09009 + 31 5PY 0.14726 0.00000 -0.16185 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000 + 33 3 H 1S 0.00150 -0.02611 0.01508 0.00000 0.09463 + 34 2S -0.61234 0.31199 -0.18013 0.00000 3.10141 + 35 3S -1.12464 4.19119 -2.41979 0.00000 4.90368 + 36 4PX -0.00355 0.00211 -0.00371 0.00000 -0.01843 + 37 4PY 0.00205 -0.00371 -0.00217 0.00000 0.00424 + 38 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000 + 39 5PX 0.12753 -0.07526 0.14998 0.00000 -0.58490 + 40 5PY -0.07363 0.14998 0.09791 0.00000 0.38971 + 41 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000 + 42 4 H 1S 0.00150 0.02611 0.01508 0.00000 -0.09463 + 43 2S -0.61234 -0.31199 -0.18013 0.00000 -3.10141 + 44 3S -1.12464 -4.19119 -2.41979 0.00000 -4.90368 + 45 4PX 0.00355 0.00211 0.00371 0.00000 -0.01843 + 46 4PY 0.00205 0.00371 -0.00217 0.00000 -0.00424 + 47 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000 + 48 5PX -0.12753 -0.07526 -0.14998 0.00000 -0.58490 + 49 5PY -0.07363 -0.14998 0.09791 0.00000 -0.38971 + 50 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000 + 11 12 13 14 15 + (E')--V (A1')--V (E')--V (E')--V (A1')--V + Eigenvalues -- 0.15074 0.17398 0.28474 0.28474 0.28652 + 1 1 C 1S 0.00000 0.03927 0.00000 0.00000 -0.08197 + 2 2S 0.00000 -0.28412 0.00000 0.00000 0.13789 + 3 3S 0.00000 2.58043 0.00000 0.00000 0.49301 + 4 4S 0.00000 7.89234 0.00000 0.00000 2.69042 + 5 5PX 0.00000 0.00000 0.00000 0.24591 0.00000 + 6 5PY 0.09400 0.00000 0.24591 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.18365 0.00000 + 9 6PY -1.66290 0.00000 0.18365 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -1.18609 0.00000 + 12 7PY -4.26970 0.00000 -1.18609 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00730 0.00000 0.00000 0.01545 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00824 0.00000 0.06278 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.06278 0.00000 + 19 9D 0 0.00000 -0.29554 0.00000 0.00000 0.08549 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.34238 0.00000 -0.78540 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -0.78540 0.00000 + 24 2 H 1S 0.10927 -0.01779 -0.09849 0.00000 -0.10702 + 25 2S 3.58120 -2.13041 -1.32254 0.00000 -1.17341 + 26 3S 5.66228 -1.53214 2.47818 0.00000 -0.25154 + 27 4PX 0.00000 0.00000 0.00000 0.01067 0.00000 + 28 4PY -0.02088 0.02303 -0.01489 0.00000 0.01663 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 1.03573 0.00000 + 31 5PY -0.80990 0.53983 -0.44619 0.00000 -0.33410 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.05464 -0.01779 0.04924 -0.08529 -0.10702 + 34 2S -1.79060 -2.13041 0.66127 -1.14535 -1.17341 + 35 3S -2.83114 -1.53214 -1.23909 2.14617 -0.25154 + 36 4PX 0.00424 0.01994 0.01107 -0.00850 0.01440 + 37 4PY -0.01353 -0.01151 0.00428 0.01107 -0.00831 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.38971 0.46750 0.64169 -0.07571 -0.28934 + 40 5PY -0.13490 -0.26991 0.66525 0.64169 0.16705 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S -0.05464 -0.01779 0.04924 0.08529 -0.10702 + 43 2S -1.79060 -2.13041 0.66127 1.14535 -1.17341 + 44 3S -2.83114 -1.53214 -1.23909 -2.14617 -0.25154 + 45 4PX -0.00424 -0.01994 -0.01107 -0.00850 -0.01440 + 46 4PY -0.01353 -0.01151 0.00428 -0.01107 -0.00831 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX -0.38971 -0.46750 -0.64169 -0.07571 0.28934 + 49 5PY -0.13490 -0.26991 0.66525 -0.64169 0.16705 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (E")--V (E")--V (E')--V (E')--V (A2")--V + Eigenvalues -- 0.36132 0.36132 0.44473 0.44473 0.48526 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.14840 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.14840 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.27533 + 8 6PX 0.00000 0.00000 -4.73559 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -4.73559 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 2.06340 + 11 7PX 0.00000 0.00000 -3.34132 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -3.34132 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.79023 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.03989 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.03989 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.08302 0.00000 + 18 8D-2 0.00000 0.00000 0.08302 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 -0.19196 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.19196 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.64306 0.00000 + 23 9D-2 0.00000 0.00000 0.64306 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.06470 0.00000 + 25 2S 0.00000 0.00000 0.00000 7.65076 0.00000 + 26 3S 0.00000 0.00000 0.00000 3.27998 0.00000 + 27 4PX 0.00000 0.00000 -0.00339 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 -0.03987 0.00000 + 29 4PZ 0.00000 -0.02267 0.00000 0.00000 0.03130 + 30 5PX 0.00000 0.00000 1.06207 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 -1.71646 0.00000 + 32 5PZ 0.00000 1.24656 0.00000 0.00000 -1.34753 + 33 3 H 1S 0.00000 0.00000 -0.05603 0.03235 0.00000 + 34 2S 0.00000 0.00000 6.62575 -3.82538 0.00000 + 35 3S 0.00000 0.00000 2.84055 -1.63999 0.00000 + 36 4PX 0.00000 0.00000 -0.03075 0.01579 0.00000 + 37 4PY 0.00000 0.00000 0.01579 -0.01251 0.00000 + 38 4PZ -0.01963 0.01134 0.00000 0.00000 0.03130 + 39 5PX 0.00000 0.00000 -1.02183 1.20314 0.00000 + 40 5PY 0.00000 0.00000 1.20314 0.36744 0.00000 + 41 5PZ 1.07955 -0.62328 0.00000 0.00000 -1.34753 + 42 4 H 1S 0.00000 0.00000 0.05603 0.03235 0.00000 + 43 2S 0.00000 0.00000 -6.62575 -3.82538 0.00000 + 44 3S 0.00000 0.00000 -2.84055 -1.63999 0.00000 + 45 4PX 0.00000 0.00000 -0.03075 -0.01579 0.00000 + 46 4PY 0.00000 0.00000 -0.01579 -0.01251 0.00000 + 47 4PZ 0.01963 0.01134 0.00000 0.00000 0.03130 + 48 5PX 0.00000 0.00000 -1.02183 -1.20314 0.00000 + 49 5PY 0.00000 0.00000 -1.20314 0.36744 0.00000 + 50 5PZ -1.07955 -0.62328 0.00000 0.00000 -1.34753 + 21 22 23 24 25 + (A2')--V (A1')--V (E')--V (E')--V (A1')--V + Eigenvalues -- 0.50911 0.53774 0.56651 0.56834 0.56834 + 1 1 C 1S 0.00000 -0.12011 0.00000 0.00000 -0.11513 + 2 2S 0.00000 -0.07817 0.00000 0.00000 -0.09754 + 3 3S 0.00000 6.99609 0.00000 0.00000 9.48177 + 4 4S 0.00000 7.66965 0.00000 0.00000 2.47969 + 5 5PX 0.00000 0.00000 0.00000 0.13132 0.00000 + 6 5PY 0.00000 0.00000 0.13132 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -5.27628 0.00000 + 9 6PY 0.00000 0.00000 -5.27628 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.03666 0.00000 + 12 7PY 0.00000 0.00000 -0.03666 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.00051 0.00000 0.00000 -0.05275 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.02122 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.02122 0.00000 + 19 9D 0 0.00000 -1.35082 0.00000 0.00000 0.63024 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 2.30174 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 2.30174 0.00000 + 24 2 H 1S 0.00000 0.05058 -0.04571 0.00000 -0.04644 + 25 2S 0.00000 -4.40058 12.31240 0.00000 -3.19075 + 26 3S 0.00000 -1.05510 -0.20383 0.00000 -0.41511 + 27 4PX -0.03067 0.00000 0.00000 0.03534 0.00000 + 28 4PY 0.00000 0.00591 0.02086 0.00000 0.01054 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 1.25407 0.00000 0.00000 -2.04473 0.00000 + 31 5PY 0.00000 0.85659 -4.94458 0.00000 1.97108 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.05058 0.02285 -0.03959 -0.04644 + 34 2S 0.00000 -4.40058 -6.15620 10.66285 -3.19075 + 35 3S 0.00000 -1.05510 0.10191 -0.17652 -0.41511 + 36 4PX 0.01534 0.00511 0.00627 0.02448 0.00912 + 37 4PY 0.02656 -0.00295 0.03172 0.00627 -0.00527 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX -0.62704 0.74183 1.25567 -4.21962 1.70700 + 40 5PY -1.08606 -0.42829 -2.76969 1.25567 -0.98554 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00000 0.05058 0.02285 0.03959 -0.04644 + 43 2S 0.00000 -4.40058 -6.15620 -10.66285 -3.19075 + 44 3S 0.00000 -1.05510 0.10191 0.17652 -0.41511 + 45 4PX 0.01534 -0.00511 -0.00627 0.02448 -0.00912 + 46 4PY -0.02656 -0.00295 0.03172 -0.00627 -0.00527 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX -0.62704 -0.74183 -1.25567 -4.21962 -1.70700 + 49 5PY 1.08606 -0.42829 -2.76969 -1.25567 -0.98554 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (E")--V (E")--V (E')--V (E')--V (A2")--V + Eigenvalues -- 0.62335 0.62335 0.66236 0.66236 0.90968 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.35608 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.35608 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.02739 + 8 6PX 0.00000 0.00000 -5.04857 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -5.04857 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 2.85032 + 11 7PX 0.00000 0.00000 -1.64083 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -1.64083 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09211 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.06092 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.06092 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00549 0.00000 + 18 8D-2 0.00000 0.00000 0.00549 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 2.37468 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 2.37468 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -2.19278 0.00000 + 23 9D-2 0.00000 0.00000 -2.19278 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.19268 0.00000 + 25 2S 0.00000 0.00000 0.00000 5.95838 0.00000 + 26 3S 0.00000 0.00000 0.00000 2.27081 0.00000 + 27 4PX 0.00000 0.00000 -0.01640 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.02727 0.00000 + 29 4PZ 0.00000 0.01663 0.00000 0.00000 -0.07371 + 30 5PX 0.00000 0.00000 2.10005 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 -3.39418 0.00000 + 32 5PZ 0.00000 -2.19855 0.00000 0.00000 -0.80877 + 33 3 H 1S 0.00000 0.00000 0.16686 -0.09634 0.00000 + 34 2S 0.00000 0.00000 5.16011 -2.97919 0.00000 + 35 3S 0.00000 0.00000 1.96658 -1.13541 0.00000 + 36 4PX 0.00000 0.00000 0.01636 -0.01891 0.00000 + 37 4PY 0.00000 0.00000 -0.01891 -0.00548 0.00000 + 38 4PZ 0.01440 -0.00831 0.00000 0.00000 -0.07371 + 39 5PX 0.00000 0.00000 -2.02063 2.37907 0.00000 + 40 5PY 0.00000 0.00000 2.37907 0.72649 0.00000 + 41 5PZ -1.90400 1.09928 0.00000 0.00000 -0.80877 + 42 4 H 1S 0.00000 0.00000 -0.16686 -0.09634 0.00000 + 43 2S 0.00000 0.00000 -5.16011 -2.97919 0.00000 + 44 3S 0.00000 0.00000 -1.96658 -1.13541 0.00000 + 45 4PX 0.00000 0.00000 0.01636 0.01891 0.00000 + 46 4PY 0.00000 0.00000 0.01891 -0.00548 0.00000 + 47 4PZ -0.01440 -0.00831 0.00000 0.00000 -0.07371 + 48 5PX 0.00000 0.00000 -2.02063 -2.37907 0.00000 + 49 5PY 0.00000 0.00000 -2.37907 0.72649 0.00000 + 50 5PZ 1.90400 1.09928 0.00000 0.00000 -0.80877 + 31 32 33 34 35 + (A1')--V (E')--V (E')--V (E')--V (E')--V + Eigenvalues -- 0.92949 1.12128 1.12128 1.45236 1.45236 + 1 1 C 1S 0.07325 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.52245 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.41762 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.22340 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.93313 0.00000 0.21561 + 6 5PY 0.00000 0.93313 0.00000 0.21561 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 7.94162 0.00000 -5.08490 + 9 6PY 0.00000 -7.94162 0.00000 -5.08490 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 1.84307 0.00000 -0.57849 + 12 7PY 0.00000 -1.84307 0.00000 -0.57849 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.33378 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.26335 0.00000 -0.64658 0.00000 + 18 8D-2 0.00000 0.00000 -0.26335 0.00000 -0.64658 + 19 9D 0 0.43688 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -1.30611 0.00000 3.79964 0.00000 + 23 9D-2 0.00000 0.00000 1.30611 0.00000 3.79964 + 24 2 H 1S 0.68596 -0.09501 0.00000 1.20873 0.00000 + 25 2S -1.16968 8.67996 0.00000 8.42860 0.00000 + 26 3S -0.07786 1.65258 0.00000 0.17849 0.00000 + 27 4PX 0.00000 0.00000 -0.00783 0.00000 -0.14405 + 28 4PY 0.19480 -0.33735 0.00000 0.07544 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 -2.10112 0.00000 -1.55939 + 31 5PY 0.07130 -2.76337 0.00000 -1.90858 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.68596 0.04751 0.08228 -0.60437 1.04679 + 34 2S -1.16968 -4.33998 -7.51707 -4.21430 7.29938 + 35 3S -0.07786 -0.82629 -1.43118 -0.08925 0.15458 + 36 4PX 0.16870 0.14947 0.25106 -0.09504 0.02057 + 37 4PY -0.09740 -0.07846 -0.14947 -0.08918 -0.09504 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.06175 2.10639 1.54725 0.15120 -1.82128 + 40 5PY -0.03565 0.88500 -2.10639 -1.64669 0.15120 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.68596 0.04751 -0.08228 -0.60437 -1.04679 + 43 2S -1.16968 -4.33998 7.51707 -4.21430 -7.29938 + 44 3S -0.07786 -0.82629 1.43118 -0.08925 -0.15458 + 45 4PX -0.16870 -0.14947 0.25106 0.09504 0.02057 + 46 4PY -0.09740 -0.07846 0.14947 -0.08918 0.09504 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX -0.06175 -2.10639 1.54725 -0.15120 -1.82128 + 49 5PY -0.03565 0.88500 2.10639 -1.64669 -0.15120 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (E")--V (E")--V (A1')--V (A2')--V (A2")--V + Eigenvalues -- 1.51819 1.51819 1.74618 1.83246 1.96648 + 1 1 C 1S 0.00000 0.00000 -0.14578 0.00000 0.00000 + 2 2S 0.00000 0.00000 -1.93308 0.00000 0.00000 + 3 3S 0.00000 0.00000 11.94213 0.00000 0.00000 + 4 4S 0.00000 0.00000 5.17873 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.39767 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.39999 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.28916 + 14 8D 0 0.00000 0.00000 0.70296 0.00000 0.00000 + 15 8D+1 -0.75765 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.75765 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -1.17195 0.00000 0.00000 + 20 9D+1 0.81565 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.81565 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.16344 0.00000 0.00000 + 25 2S 0.00000 0.00000 -4.79674 0.00000 0.00000 + 26 3S 0.00000 0.00000 -0.64229 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.66395 0.00000 + 28 4PY 0.00000 0.00000 0.21168 0.00000 0.00000 + 29 4PZ 0.00000 -0.49860 0.00000 0.00000 0.69228 + 30 5PX 0.00000 0.00000 0.00000 -0.55362 0.00000 + 31 5PY 0.00000 0.00000 1.19758 0.00000 0.00000 + 32 5PZ 0.00000 -0.17909 0.00000 0.00000 -0.42864 + 33 3 H 1S 0.00000 0.00000 -0.16344 0.00000 0.00000 + 34 2S 0.00000 0.00000 -4.79674 0.00000 0.00000 + 35 3S 0.00000 0.00000 -0.64229 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.18332 -0.33198 0.00000 + 37 4PY 0.00000 0.00000 -0.10584 -0.57500 0.00000 + 38 4PZ -0.43180 0.24930 0.00000 0.00000 0.69228 + 39 5PX 0.00000 0.00000 1.03713 0.27681 0.00000 + 40 5PY 0.00000 0.00000 -0.59879 0.47945 0.00000 + 41 5PZ -0.15510 0.08954 0.00000 0.00000 -0.42864 + 42 4 H 1S 0.00000 0.00000 -0.16344 0.00000 0.00000 + 43 2S 0.00000 0.00000 -4.79674 0.00000 0.00000 + 44 3S 0.00000 0.00000 -0.64229 0.00000 0.00000 + 45 4PX 0.00000 0.00000 -0.18332 -0.33198 0.00000 + 46 4PY 0.00000 0.00000 -0.10584 0.57500 0.00000 + 47 4PZ 0.43180 0.24930 0.00000 0.00000 0.69228 + 48 5PX 0.00000 0.00000 -1.03713 0.27681 0.00000 + 49 5PY 0.00000 0.00000 -0.59879 -0.47945 0.00000 + 50 5PZ 0.15510 0.08954 0.00000 0.00000 -0.42864 + 41 42 43 44 45 + (E')--V (E')--V (A1')--V (E")--V (E")--V + Eigenvalues -- 1.98055 1.98055 2.10585 2.27235 2.27235 + 1 1 C 1S 0.00000 0.00000 -0.21203 0.00000 0.00000 + 2 2S 0.00000 0.00000 -2.37320 0.00000 0.00000 + 3 3S 0.00000 0.00000 14.27056 0.00000 0.00000 + 4 4S 0.00000 0.00000 3.21374 0.00000 0.00000 + 5 5PX 0.00000 0.26075 0.00000 0.00000 0.00000 + 6 5PY 0.26075 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -7.14878 0.00000 0.00000 0.00000 + 9 6PY -7.14878 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.41287 0.00000 0.00000 0.00000 + 12 7PY -0.41287 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.91751 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 1.12389 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 1.12389 + 17 8D+2 0.37329 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.37329 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.35011 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.70701 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.70701 + 22 9D+2 0.62399 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.62399 0.00000 0.00000 0.00000 + 24 2 H 1S 1.08702 0.00000 -0.83080 0.00000 0.00000 + 25 2S 9.17263 0.00000 -4.42409 0.00000 0.00000 + 26 3S 0.23521 0.00000 -0.41158 0.00000 0.00000 + 27 4PX 0.00000 0.70992 0.00000 0.00000 0.00000 + 28 4PY 0.25249 0.00000 -0.04287 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 -0.94107 + 30 5PX 0.00000 0.04799 0.00000 0.00000 0.00000 + 31 5PY -3.38057 0.00000 1.72765 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.79890 + 33 3 H 1S -0.54351 0.94139 -0.83080 0.00000 0.00000 + 34 2S -4.58631 7.94373 -4.42409 0.00000 0.00000 + 35 3S -0.11761 0.20370 -0.41158 0.00000 0.00000 + 36 4PX 0.19807 0.36684 -0.03712 0.00000 0.00000 + 37 4PY 0.59556 0.19807 0.02143 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 -0.81499 0.47053 + 39 5PX 1.48461 -2.52343 1.49618 0.00000 0.00000 + 40 5PY -0.80915 1.48461 -0.86382 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.69187 -0.39945 + 42 4 H 1S -0.54351 -0.94139 -0.83080 0.00000 0.00000 + 43 2S -4.58631 -7.94373 -4.42409 0.00000 0.00000 + 44 3S -0.11761 -0.20370 -0.41158 0.00000 0.00000 + 45 4PX -0.19807 0.36684 0.03712 0.00000 0.00000 + 46 4PY 0.59556 -0.19807 0.02143 0.00000 0.00000 + 47 4PZ 0.00000 0.00000 0.00000 0.81499 0.47053 + 48 5PX -1.48461 -2.52343 -1.49618 0.00000 0.00000 + 49 5PY -0.80915 -1.48461 -0.86382 0.00000 0.00000 + 50 5PZ 0.00000 0.00000 0.00000 -0.69187 -0.39945 + 46 47 48 49 50 + (E')--V (E')--V (A1')--V (E')--V (E')--V + Eigenvalues -- 2.48420 2.48420 2.82594 3.01096 3.01096 + 1 1 C 1S 0.00000 0.00000 -0.06348 0.00000 0.00000 + 2 2S 0.00000 0.00000 1.25388 0.00000 0.00000 + 3 3S 0.00000 0.00000 3.10291 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.56991 0.00000 0.00000 + 5 5PX 0.00000 0.88176 0.00000 0.00000 1.16372 + 6 5PY 0.88176 0.00000 0.00000 1.16372 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -1.85631 0.00000 0.00000 3.38287 + 9 6PY -1.85631 0.00000 0.00000 3.38287 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.40872 0.00000 0.00000 0.66319 + 12 7PY -0.40872 0.00000 0.00000 0.66319 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.98246 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.49335 0.00000 0.00000 -1.82242 0.00000 + 18 8D-2 0.00000 0.49335 0.00000 0.00000 -1.82242 + 19 9D 0 0.00000 0.00000 0.00804 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.90476 0.00000 0.00000 0.30787 0.00000 + 23 9D-2 0.00000 0.90476 0.00000 0.00000 0.30787 + 24 2 H 1S 0.27637 0.00000 -0.93506 -1.75856 0.00000 + 25 2S 2.79653 0.00000 -0.96892 -3.06082 0.00000 + 26 3S 0.50478 0.00000 -0.02576 -0.58031 0.00000 + 27 4PX 0.00000 -0.76572 0.00000 0.00000 0.54805 + 28 4PY 0.76069 0.00000 1.02026 1.24335 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 -0.16886 0.00000 0.00000 -0.82311 + 31 5PY -0.99049 0.00000 0.15175 0.81702 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.13818 0.23934 -0.93506 0.87928 -1.52296 + 34 2S -1.39826 2.42187 -0.96892 1.53041 -2.65075 + 35 3S -0.25239 0.43715 -0.02576 0.29016 -0.50257 + 36 4PX -0.66095 0.37908 0.88357 -0.30107 1.06952 + 37 4PY -0.38412 -0.66095 -0.51013 0.72187 -0.30107 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.35577 -0.78508 0.13142 -0.71020 0.40699 + 40 5PY -0.37427 0.35577 -0.07588 -0.41308 -0.71020 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S -0.13818 -0.23934 -0.93506 0.87928 1.52296 + 43 2S -1.39826 -2.42187 -0.96892 1.53041 2.65075 + 44 3S -0.25239 -0.43715 -0.02576 0.29016 0.50257 + 45 4PX 0.66095 0.37908 -0.88357 0.30107 1.06952 + 46 4PY -0.38412 0.66095 -0.51013 0.72187 0.30107 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX -0.35577 -0.78508 -0.13142 0.71020 0.40699 + 49 5PY -0.37427 -0.35577 -0.07588 -0.41308 0.71020 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03132 + 2 2S -0.05246 0.14715 + 3 3S -0.06922 0.08204 0.04732 + 4 4S -0.00481 -0.00662 -0.00341 0.00035 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18659 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04374 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00209 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00010 -0.00164 -0.00090 0.00008 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01163 + 19 9D 0 0.00013 0.00300 0.00163 -0.00014 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.02491 + 24 2 H 1S -0.03931 0.07984 0.04494 -0.00352 0.00000 + 25 2S -0.00081 0.02079 0.01133 -0.00098 0.00000 + 26 3S 0.00014 0.00172 0.00093 -0.00008 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00518 + 28 4PY 0.00577 -0.01078 -0.00608 0.00047 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.01412 + 31 5PY -0.00050 -0.00472 -0.00255 0.00023 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.03931 0.07984 0.04494 -0.00352 0.14381 + 34 2S -0.00081 0.02079 0.01133 -0.00098 0.11189 + 35 3S 0.00014 0.00172 0.00093 -0.00008 0.00385 + 36 4PX 0.00500 -0.00933 -0.00527 0.00041 -0.00533 + 37 4PY -0.00289 0.00539 0.00304 -0.00024 0.00607 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX -0.00043 -0.00409 -0.00221 0.00020 -0.01917 + 40 5PY 0.00025 0.00236 0.00127 -0.00011 0.00292 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S -0.03931 0.07984 0.04494 -0.00352 -0.14381 + 43 2S -0.00081 0.02079 0.01133 -0.00098 -0.11189 + 44 3S 0.00014 0.00172 0.00093 -0.00008 -0.00385 + 45 4PX -0.00500 0.00933 0.00527 -0.00041 -0.00533 + 46 4PY -0.00289 0.00539 0.00304 -0.00024 -0.00607 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00043 0.00409 0.00221 -0.00020 -0.01917 + 49 5PY 0.00025 0.00236 0.00127 -0.00011 -0.00292 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.18659 + 7 5PZ 0.00000 0.35526 + 8 6PX 0.00000 0.00000 0.01026 + 9 6PY 0.04374 0.00000 0.00000 0.01026 + 10 6PZ 0.00000 0.28805 0.00000 0.00000 0.23356 + 11 7PX 0.00000 0.00000 -0.00049 0.00000 0.00000 + 12 7PY -0.00209 0.00000 0.00000 -0.00049 0.00000 + 13 7PZ 0.00000 0.03939 0.00000 0.00000 0.03194 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.01163 0.00000 0.00000 -0.00273 0.00000 + 18 8D-2 0.00000 0.00000 -0.00273 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.02491 0.00000 0.00000 0.00584 0.00000 + 23 9D-2 0.00000 0.00000 0.00584 0.00000 0.00000 + 24 2 H 1S 0.16605 0.00000 0.00000 0.03893 0.00000 + 25 2S 0.12920 0.00000 0.00000 0.03029 0.00000 + 26 3S 0.00445 0.00000 0.00000 0.00104 0.00000 + 27 4PX 0.00000 0.00000 0.00121 0.00000 0.00000 + 28 4PY -0.00883 0.00000 0.00000 -0.00207 0.00000 + 29 4PZ 0.00000 0.01217 0.00000 0.00000 0.00987 + 30 5PX 0.00000 0.00000 -0.00331 0.00000 0.00000 + 31 5PY -0.02086 0.00000 0.00000 -0.00489 0.00000 + 32 5PZ 0.00000 0.00242 0.00000 0.00000 0.00197 + 33 3 H 1S -0.08303 0.00000 0.03371 -0.01946 0.00000 + 34 2S -0.06460 0.00000 0.02623 -0.01514 0.00000 + 35 3S -0.00222 0.00000 0.00090 -0.00052 0.00000 + 36 4PX 0.00607 0.00000 -0.00125 0.00142 0.00000 + 37 4PY 0.00167 0.00000 0.00142 0.00039 0.00000 + 38 4PZ 0.00000 0.01217 0.00000 0.00000 0.00987 + 39 5PX 0.00292 0.00000 -0.00450 0.00068 0.00000 + 40 5PY -0.01580 0.00000 0.00068 -0.00371 0.00000 + 41 5PZ 0.00000 0.00242 0.00000 0.00000 0.00197 + 42 4 H 1S -0.08303 0.00000 -0.03371 -0.01946 0.00000 + 43 2S -0.06460 0.00000 -0.02623 -0.01514 0.00000 + 44 3S -0.00222 0.00000 -0.00090 -0.00052 0.00000 + 45 4PX -0.00607 0.00000 -0.00125 -0.00142 0.00000 + 46 4PY 0.00167 0.00000 -0.00142 0.00039 0.00000 + 47 4PZ 0.00000 0.01217 0.00000 0.00000 0.00987 + 48 5PX -0.00292 0.00000 -0.00450 -0.00068 0.00000 + 49 5PY -0.01580 0.00000 -0.00068 -0.00371 0.00000 + 50 5PZ 0.00000 0.00242 0.00000 0.00000 0.00197 + 11 12 13 14 15 + 11 7PX 0.00002 + 12 7PY 0.00000 0.00002 + 13 7PZ 0.00000 0.00000 0.00437 + 14 8D 0 0.00000 0.00000 0.00000 0.00002 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00013 0.00000 0.00000 0.00000 + 18 8D-2 0.00013 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00028 0.00000 0.00000 0.00000 + 23 9D-2 -0.00028 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00186 0.00000 -0.00089 0.00000 + 25 2S 0.00000 -0.00144 0.00000 -0.00024 0.00000 + 26 3S 0.00000 -0.00005 0.00000 -0.00002 0.00000 + 27 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00010 0.00000 0.00012 0.00000 + 29 4PZ 0.00000 0.00000 0.00135 0.00000 0.00000 + 30 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00023 0.00000 0.00005 0.00000 + 32 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000 + 33 3 H 1S -0.00161 0.00093 0.00000 -0.00089 0.00000 + 34 2S -0.00125 0.00072 0.00000 -0.00024 0.00000 + 35 3S -0.00004 0.00002 0.00000 -0.00002 0.00000 + 36 4PX 0.00006 -0.00007 0.00000 0.00010 0.00000 + 37 4PY -0.00007 -0.00002 0.00000 -0.00006 0.00000 + 38 4PZ 0.00000 0.00000 0.00135 0.00000 0.00000 + 39 5PX 0.00021 -0.00003 0.00000 0.00005 0.00000 + 40 5PY -0.00003 0.00018 0.00000 -0.00003 0.00000 + 41 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000 + 42 4 H 1S 0.00161 0.00093 0.00000 -0.00089 0.00000 + 43 2S 0.00125 0.00072 0.00000 -0.00024 0.00000 + 44 3S 0.00004 0.00002 0.00000 -0.00002 0.00000 + 45 4PX 0.00006 0.00007 0.00000 -0.00010 0.00000 + 46 4PY 0.00007 -0.00002 0.00000 -0.00006 0.00000 + 47 4PZ 0.00000 0.00000 0.00135 0.00000 0.00000 + 48 5PX 0.00021 0.00003 0.00000 -0.00005 0.00000 + 49 5PY 0.00003 0.00018 0.00000 -0.00003 0.00000 + 50 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00072 + 18 8D-2 0.00000 0.00000 0.00072 + 19 9D 0 0.00000 0.00000 0.00000 0.00006 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00155 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00155 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.01035 0.00000 0.00162 0.00000 + 25 2S 0.00000 -0.00805 0.00000 0.00043 0.00000 + 26 3S 0.00000 -0.00028 0.00000 0.00004 0.00000 + 27 4PX 0.00000 0.00000 -0.00032 0.00000 0.00000 + 28 4PY 0.00000 0.00055 0.00000 -0.00022 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 31 5PY 0.00000 0.00130 0.00000 -0.00010 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.00517 -0.00896 0.00162 0.00000 + 34 2S 0.00000 0.00403 -0.00697 0.00043 0.00000 + 35 3S 0.00000 0.00014 -0.00024 0.00004 0.00000 + 36 4PX 0.00000 -0.00038 0.00033 -0.00019 0.00000 + 37 4PY 0.00000 -0.00010 -0.00038 0.00011 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 -0.00018 0.00119 -0.00009 0.00000 + 40 5PY 0.00000 0.00098 -0.00018 0.00005 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00000 0.00517 0.00896 0.00162 0.00000 + 43 2S 0.00000 0.00403 0.00697 0.00043 0.00000 + 44 3S 0.00000 0.00014 0.00024 0.00004 0.00000 + 45 4PX 0.00000 0.00038 0.00033 0.00019 0.00000 + 46 4PY 0.00000 -0.00010 0.00038 0.00011 0.00000 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 0.00018 0.00119 0.00009 0.00000 + 49 5PY 0.00000 0.00098 0.00018 0.00005 0.00000 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00333 + 23 9D-2 0.00000 0.00000 0.00333 + 24 2 H 1S 0.00000 0.02217 0.00000 0.19121 + 25 2S 0.00000 0.01725 0.00000 0.12619 0.09244 + 26 3S 0.00000 0.00059 0.00000 0.00488 0.00333 + 27 4PX 0.00000 0.00000 0.00069 0.00000 0.00000 + 28 4PY 0.00000 -0.00118 0.00000 -0.01373 -0.00762 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 -0.00189 0.00000 0.00000 + 31 5PY 0.00000 -0.00279 0.00000 -0.02110 -0.01513 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 -0.01109 0.01920 -0.03046 -0.04628 + 34 2S 0.00000 -0.00863 0.01494 -0.04628 -0.04175 + 35 3S 0.00000 -0.00030 0.00051 -0.00105 -0.00129 + 36 4PX 0.00000 0.00081 -0.00071 0.00032 0.00289 + 37 4PY 0.00000 0.00022 0.00081 0.00442 0.00191 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00039 -0.00256 0.00040 0.00143 + 40 5PY 0.00000 -0.00211 0.00039 -0.01279 -0.01060 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00000 -0.01109 -0.01920 -0.03046 -0.04628 + 43 2S 0.00000 -0.00863 -0.01494 -0.04628 -0.04175 + 44 3S 0.00000 -0.00030 -0.00051 -0.00105 -0.00129 + 45 4PX 0.00000 -0.00081 -0.00071 -0.00032 -0.00289 + 46 4PY 0.00000 0.00022 -0.00081 0.00442 0.00191 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 -0.00039 -0.00256 -0.00040 -0.00143 + 49 5PY 0.00000 -0.00211 -0.00039 -0.01279 -0.01060 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00013 + 27 4PX 0.00000 0.00014 + 28 4PY -0.00034 0.00000 0.00121 + 29 4PZ 0.00000 0.00000 0.00000 0.00042 + 30 5PX 0.00000 -0.00039 0.00000 0.00000 0.00107 + 31 5PY -0.00055 0.00000 0.00133 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 + 33 3 H 1S -0.00105 0.00399 -0.00194 0.00000 -0.01088 + 34 2S -0.00129 0.00310 0.00155 0.00000 -0.00847 + 35 3S -0.00003 0.00011 -0.00002 0.00000 -0.00029 + 36 4PX 0.00004 -0.00015 0.00040 0.00000 0.00040 + 37 4PY 0.00010 0.00017 -0.00048 0.00000 -0.00046 + 38 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 + 39 5PX 0.00002 -0.00053 0.00016 0.00000 0.00145 + 40 5PY -0.00035 0.00008 0.00058 0.00000 -0.00022 + 41 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 + 42 4 H 1S -0.00105 -0.00399 -0.00194 0.00000 0.01088 + 43 2S -0.00129 -0.00310 0.00155 0.00000 0.00847 + 44 3S -0.00003 -0.00011 -0.00002 0.00000 0.00029 + 45 4PX -0.00004 -0.00015 -0.00040 0.00000 0.00040 + 46 4PY 0.00010 -0.00017 -0.00048 0.00000 0.00046 + 47 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 + 48 5PX -0.00002 -0.00053 -0.00016 0.00000 0.00145 + 49 5PY -0.00035 -0.00008 0.00058 0.00000 0.00022 + 50 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 + 31 32 33 34 35 + 31 5PY 0.00249 + 32 5PZ 0.00000 0.00002 + 33 3 H 1S 0.00674 0.00000 0.19121 + 34 2S 0.00654 0.00000 0.12619 0.09244 + 35 3S 0.00019 0.00000 0.00488 0.00333 0.00013 + 36 4PX -0.00038 0.00000 -0.01189 -0.00660 -0.00029 + 37 4PY -0.00036 0.00000 0.00686 0.00381 0.00017 + 38 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 39 5PX -0.00019 0.00000 -0.01828 -0.01310 -0.00048 + 40 5PY 0.00169 0.00000 0.01055 0.00756 0.00028 + 41 5PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00674 0.00000 -0.03046 -0.04628 -0.00105 + 43 2S 0.00654 0.00000 -0.04628 -0.04175 -0.00129 + 44 3S 0.00019 0.00000 -0.00105 -0.00129 -0.00003 + 45 4PX 0.00038 0.00000 0.00367 0.00021 0.00007 + 46 4PY -0.00036 0.00000 -0.00249 -0.00346 -0.00008 + 47 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 48 5PX 0.00019 0.00000 -0.01128 -0.00990 -0.00031 + 49 5PY 0.00169 0.00000 0.00605 0.00406 0.00016 + 50 5PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00094 + 37 4PY -0.00046 0.00041 + 38 4PZ 0.00000 0.00000 0.00042 + 39 5PX 0.00090 -0.00075 0.00000 0.00213 + 40 5PY -0.00075 0.00004 0.00000 -0.00061 0.00142 + 41 5PZ 0.00000 0.00000 0.00008 0.00000 0.00000 + 42 4 H 1S -0.00367 -0.00249 0.00000 0.01128 0.00605 + 43 2S -0.00021 -0.00346 0.00000 0.00990 0.00406 + 44 3S -0.00007 -0.00008 0.00000 0.00031 0.00016 + 45 4PX -0.00064 0.00012 0.00000 0.00020 0.00058 + 46 4PY -0.00012 0.00002 0.00000 0.00050 -0.00015 + 47 4PZ 0.00000 0.00000 0.00042 0.00000 0.00000 + 48 5PX 0.00020 -0.00050 0.00000 0.00181 0.00001 + 49 5PY -0.00058 -0.00015 0.00000 -0.00001 0.00133 + 50 5PZ 0.00000 0.00000 0.00008 0.00000 0.00000 + 41 42 43 44 45 + 41 5PZ 0.00002 + 42 4 H 1S 0.00000 0.19121 + 43 2S 0.00000 0.12619 0.09244 + 44 3S 0.00000 0.00488 0.00333 0.00013 + 45 4PX 0.00000 0.01189 0.00660 0.00029 0.00094 + 46 4PY 0.00000 0.00686 0.00381 0.00017 0.00046 + 47 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 0.01828 0.01310 0.00048 0.00090 + 49 5PY 0.00000 0.01055 0.00756 0.00028 0.00075 + 50 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 4PY 0.00041 + 47 4PZ 0.00000 0.00042 + 48 5PX 0.00075 0.00000 0.00213 + 49 5PY 0.00004 0.00000 0.00061 0.00142 + 50 5PZ 0.00000 0.00008 0.00000 0.00000 0.00002 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03132 + 2 2S -0.05246 0.14715 + 3 3S -0.06922 0.08204 0.04732 + 4 4S -0.00481 -0.00662 -0.00341 0.00035 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18659 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04374 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00209 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00010 -0.00164 -0.00090 0.00008 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01163 + 19 9D 0 0.00013 0.00300 0.00163 -0.00014 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.02491 + 24 2 H 1S -0.03931 0.07984 0.04494 -0.00352 0.00000 + 25 2S -0.00081 0.02079 0.01133 -0.00098 0.00000 + 26 3S 0.00014 0.00172 0.00093 -0.00008 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00518 + 28 4PY 0.00577 -0.01078 -0.00608 0.00047 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.01412 + 31 5PY -0.00050 -0.00472 -0.00255 0.00023 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.03931 0.07984 0.04494 -0.00352 0.14381 + 34 2S -0.00081 0.02079 0.01133 -0.00098 0.11189 + 35 3S 0.00014 0.00172 0.00093 -0.00008 0.00385 + 36 4PX 0.00500 -0.00933 -0.00527 0.00041 -0.00533 + 37 4PY -0.00289 0.00539 0.00304 -0.00024 0.00607 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX -0.00043 -0.00409 -0.00221 0.00020 -0.01917 + 40 5PY 0.00025 0.00236 0.00127 -0.00011 0.00292 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S -0.03931 0.07984 0.04494 -0.00352 -0.14381 + 43 2S -0.00081 0.02079 0.01133 -0.00098 -0.11189 + 44 3S 0.00014 0.00172 0.00093 -0.00008 -0.00385 + 45 4PX -0.00500 0.00933 0.00527 -0.00041 -0.00533 + 46 4PY -0.00289 0.00539 0.00304 -0.00024 -0.00607 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00043 0.00409 0.00221 -0.00020 -0.01917 + 49 5PY 0.00025 0.00236 0.00127 -0.00011 -0.00292 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.18659 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.01026 + 9 6PY 0.04374 0.00000 0.00000 0.01026 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.00049 0.00000 0.00000 + 12 7PY -0.00209 0.00000 0.00000 -0.00049 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.01163 0.00000 0.00000 -0.00273 0.00000 + 18 8D-2 0.00000 0.00000 -0.00273 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.02491 0.00000 0.00000 0.00584 0.00000 + 23 9D-2 0.00000 0.00000 0.00584 0.00000 0.00000 + 24 2 H 1S 0.16605 0.00000 0.00000 0.03893 0.00000 + 25 2S 0.12920 0.00000 0.00000 0.03029 0.00000 + 26 3S 0.00445 0.00000 0.00000 0.00104 0.00000 + 27 4PX 0.00000 0.00000 0.00121 0.00000 0.00000 + 28 4PY -0.00883 0.00000 0.00000 -0.00207 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 -0.00331 0.00000 0.00000 + 31 5PY -0.02086 0.00000 0.00000 -0.00489 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.08303 0.00000 0.03371 -0.01946 0.00000 + 34 2S -0.06460 0.00000 0.02623 -0.01514 0.00000 + 35 3S -0.00222 0.00000 0.00090 -0.00052 0.00000 + 36 4PX 0.00607 0.00000 -0.00125 0.00142 0.00000 + 37 4PY 0.00167 0.00000 0.00142 0.00039 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00292 0.00000 -0.00450 0.00068 0.00000 + 40 5PY -0.01580 0.00000 0.00068 -0.00371 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S -0.08303 0.00000 -0.03371 -0.01946 0.00000 + 43 2S -0.06460 0.00000 -0.02623 -0.01514 0.00000 + 44 3S -0.00222 0.00000 -0.00090 -0.00052 0.00000 + 45 4PX -0.00607 0.00000 -0.00125 -0.00142 0.00000 + 46 4PY 0.00167 0.00000 -0.00142 0.00039 0.00000 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX -0.00292 0.00000 -0.00450 -0.00068 0.00000 + 49 5PY -0.01580 0.00000 -0.00068 -0.00371 0.00000 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00002 + 12 7PY 0.00000 0.00002 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00002 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00013 0.00000 0.00000 0.00000 + 18 8D-2 0.00013 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00028 0.00000 0.00000 0.00000 + 23 9D-2 -0.00028 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00186 0.00000 -0.00089 0.00000 + 25 2S 0.00000 -0.00144 0.00000 -0.00024 0.00000 + 26 3S 0.00000 -0.00005 0.00000 -0.00002 0.00000 + 27 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00010 0.00000 0.00012 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00023 0.00000 0.00005 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00161 0.00093 0.00000 -0.00089 0.00000 + 34 2S -0.00125 0.00072 0.00000 -0.00024 0.00000 + 35 3S -0.00004 0.00002 0.00000 -0.00002 0.00000 + 36 4PX 0.00006 -0.00007 0.00000 0.00010 0.00000 + 37 4PY -0.00007 -0.00002 0.00000 -0.00006 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00021 -0.00003 0.00000 0.00005 0.00000 + 40 5PY -0.00003 0.00018 0.00000 -0.00003 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00161 0.00093 0.00000 -0.00089 0.00000 + 43 2S 0.00125 0.00072 0.00000 -0.00024 0.00000 + 44 3S 0.00004 0.00002 0.00000 -0.00002 0.00000 + 45 4PX 0.00006 0.00007 0.00000 -0.00010 0.00000 + 46 4PY 0.00007 -0.00002 0.00000 -0.00006 0.00000 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00021 0.00003 0.00000 -0.00005 0.00000 + 49 5PY 0.00003 0.00018 0.00000 -0.00003 0.00000 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00072 + 18 8D-2 0.00000 0.00000 0.00072 + 19 9D 0 0.00000 0.00000 0.00000 0.00006 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00155 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00155 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.01035 0.00000 0.00162 0.00000 + 25 2S 0.00000 -0.00805 0.00000 0.00043 0.00000 + 26 3S 0.00000 -0.00028 0.00000 0.00004 0.00000 + 27 4PX 0.00000 0.00000 -0.00032 0.00000 0.00000 + 28 4PY 0.00000 0.00055 0.00000 -0.00022 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 31 5PY 0.00000 0.00130 0.00000 -0.00010 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.00517 -0.00896 0.00162 0.00000 + 34 2S 0.00000 0.00403 -0.00697 0.00043 0.00000 + 35 3S 0.00000 0.00014 -0.00024 0.00004 0.00000 + 36 4PX 0.00000 -0.00038 0.00033 -0.00019 0.00000 + 37 4PY 0.00000 -0.00010 -0.00038 0.00011 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 -0.00018 0.00119 -0.00009 0.00000 + 40 5PY 0.00000 0.00098 -0.00018 0.00005 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00000 0.00517 0.00896 0.00162 0.00000 + 43 2S 0.00000 0.00403 0.00697 0.00043 0.00000 + 44 3S 0.00000 0.00014 0.00024 0.00004 0.00000 + 45 4PX 0.00000 0.00038 0.00033 0.00019 0.00000 + 46 4PY 0.00000 -0.00010 0.00038 0.00011 0.00000 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 0.00018 0.00119 0.00009 0.00000 + 49 5PY 0.00000 0.00098 0.00018 0.00005 0.00000 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00333 + 23 9D-2 0.00000 0.00000 0.00333 + 24 2 H 1S 0.00000 0.02217 0.00000 0.19121 + 25 2S 0.00000 0.01725 0.00000 0.12619 0.09244 + 26 3S 0.00000 0.00059 0.00000 0.00488 0.00333 + 27 4PX 0.00000 0.00000 0.00069 0.00000 0.00000 + 28 4PY 0.00000 -0.00118 0.00000 -0.01373 -0.00762 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 -0.00189 0.00000 0.00000 + 31 5PY 0.00000 -0.00279 0.00000 -0.02110 -0.01513 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 -0.01109 0.01920 -0.03046 -0.04628 + 34 2S 0.00000 -0.00863 0.01494 -0.04628 -0.04175 + 35 3S 0.00000 -0.00030 0.00051 -0.00105 -0.00129 + 36 4PX 0.00000 0.00081 -0.00071 0.00032 0.00289 + 37 4PY 0.00000 0.00022 0.00081 0.00442 0.00191 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00039 -0.00256 0.00040 0.00143 + 40 5PY 0.00000 -0.00211 0.00039 -0.01279 -0.01060 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00000 -0.01109 -0.01920 -0.03046 -0.04628 + 43 2S 0.00000 -0.00863 -0.01494 -0.04628 -0.04175 + 44 3S 0.00000 -0.00030 -0.00051 -0.00105 -0.00129 + 45 4PX 0.00000 -0.00081 -0.00071 -0.00032 -0.00289 + 46 4PY 0.00000 0.00022 -0.00081 0.00442 0.00191 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 -0.00039 -0.00256 -0.00040 -0.00143 + 49 5PY 0.00000 -0.00211 -0.00039 -0.01279 -0.01060 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00013 + 27 4PX 0.00000 0.00014 + 28 4PY -0.00034 0.00000 0.00121 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 -0.00039 0.00000 0.00000 0.00107 + 31 5PY -0.00055 0.00000 0.00133 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00105 0.00399 -0.00194 0.00000 -0.01088 + 34 2S -0.00129 0.00310 0.00155 0.00000 -0.00847 + 35 3S -0.00003 0.00011 -0.00002 0.00000 -0.00029 + 36 4PX 0.00004 -0.00015 0.00040 0.00000 0.00040 + 37 4PY 0.00010 0.00017 -0.00048 0.00000 -0.00046 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00002 -0.00053 0.00016 0.00000 0.00145 + 40 5PY -0.00035 0.00008 0.00058 0.00000 -0.00022 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00105 -0.00399 -0.00194 0.00000 0.01088 + 43 2S -0.00129 -0.00310 0.00155 0.00000 0.00847 + 44 3S -0.00003 -0.00011 -0.00002 0.00000 0.00029 + 45 4PX -0.00004 -0.00015 -0.00040 0.00000 0.00040 + 46 4PY 0.00010 -0.00017 -0.00048 0.00000 0.00046 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX -0.00002 -0.00053 -0.00016 0.00000 0.00145 + 49 5PY -0.00035 -0.00008 0.00058 0.00000 0.00022 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 5PY 0.00249 + 32 5PZ 0.00000 0.00000 + 33 3 H 1S 0.00674 0.00000 0.19121 + 34 2S 0.00654 0.00000 0.12619 0.09244 + 35 3S 0.00019 0.00000 0.00488 0.00333 0.00013 + 36 4PX -0.00038 0.00000 -0.01189 -0.00660 -0.00029 + 37 4PY -0.00036 0.00000 0.00686 0.00381 0.00017 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX -0.00019 0.00000 -0.01828 -0.01310 -0.00048 + 40 5PY 0.00169 0.00000 0.01055 0.00756 0.00028 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00674 0.00000 -0.03046 -0.04628 -0.00105 + 43 2S 0.00654 0.00000 -0.04628 -0.04175 -0.00129 + 44 3S 0.00019 0.00000 -0.00105 -0.00129 -0.00003 + 45 4PX 0.00038 0.00000 0.00367 0.00021 0.00007 + 46 4PY -0.00036 0.00000 -0.00249 -0.00346 -0.00008 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00019 0.00000 -0.01128 -0.00990 -0.00031 + 49 5PY 0.00169 0.00000 0.00605 0.00406 0.00016 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00094 + 37 4PY -0.00046 0.00041 + 38 4PZ 0.00000 0.00000 0.00000 + 39 5PX 0.00090 -0.00075 0.00000 0.00213 + 40 5PY -0.00075 0.00004 0.00000 -0.00061 0.00142 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00367 -0.00249 0.00000 0.01128 0.00605 + 43 2S -0.00021 -0.00346 0.00000 0.00990 0.00406 + 44 3S -0.00007 -0.00008 0.00000 0.00031 0.00016 + 45 4PX -0.00064 0.00012 0.00000 0.00020 0.00058 + 46 4PY -0.00012 0.00002 0.00000 0.00050 -0.00015 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00020 -0.00050 0.00000 0.00181 0.00001 + 49 5PY -0.00058 -0.00015 0.00000 -0.00001 0.00133 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 5PZ 0.00000 + 42 4 H 1S 0.00000 0.19121 + 43 2S 0.00000 0.12619 0.09244 + 44 3S 0.00000 0.00488 0.00333 0.00013 + 45 4PX 0.00000 0.01189 0.00660 0.00029 0.00094 + 46 4PY 0.00000 0.00686 0.00381 0.00017 0.00046 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 0.01828 0.01310 0.00048 0.00090 + 49 5PY 0.00000 0.01055 0.00756 0.00028 0.00075 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 4PY 0.00041 + 47 4PZ 0.00000 0.00000 + 48 5PX 0.00075 0.00000 0.00213 + 49 5PY 0.00004 0.00000 0.00061 0.00142 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06264 + 2 2S -0.02163 0.29430 + 3 3S -0.02486 0.13133 0.09463 + 4 4S -0.00072 -0.00563 -0.00523 0.00070 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.37318 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04644 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00063 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00424 0.05501 0.04161 -0.00239 0.00000 + 25 2S -0.00015 0.01980 0.01675 -0.00145 0.00000 + 26 3S 0.00001 0.00097 0.00104 -0.00015 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00235 + 28 4PY -0.00119 0.00879 0.00298 -0.00005 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00880 + 31 5PY 0.00014 0.00543 0.00303 -0.00012 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00424 0.05501 0.04161 -0.00239 0.09930 + 34 2S -0.00015 0.01980 0.01675 -0.00145 0.04050 + 35 3S 0.00001 0.00097 0.00104 -0.00015 0.00023 + 36 4PX -0.00089 0.00659 0.00223 -0.00004 0.00269 + 37 4PY -0.00030 0.00220 0.00074 -0.00001 0.00336 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00010 0.00408 0.00227 -0.00009 -0.00341 + 40 5PY 0.00003 0.00136 0.00076 -0.00003 0.00075 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00424 0.05501 0.04161 -0.00239 0.09930 + 43 2S -0.00015 0.01980 0.01675 -0.00145 0.04050 + 44 3S 0.00001 0.00097 0.00104 -0.00015 0.00023 + 45 4PX -0.00089 0.00659 0.00223 -0.00004 0.00269 + 46 4PY -0.00030 0.00220 0.00074 -0.00001 0.00336 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00010 0.00408 0.00227 -0.00009 -0.00341 + 49 5PY 0.00003 0.00136 0.00076 -0.00003 0.00075 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.37318 + 7 5PZ 0.00000 0.35526 + 8 6PX 0.00000 0.00000 0.02051 + 9 6PY 0.04644 0.00000 0.00000 0.02051 + 10 6PZ 0.00000 0.15289 0.00000 0.00000 0.23356 + 11 7PX 0.00000 0.00000 -0.00059 0.00000 0.00000 + 12 7PY -0.00063 0.00000 0.00000 -0.00059 0.00000 + 13 7PZ 0.00000 0.00599 0.00000 0.00000 0.01916 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.13241 0.00000 0.00000 0.04390 0.00000 + 25 2S 0.05400 0.00000 0.00000 0.03212 0.00000 + 26 3S 0.00030 0.00000 0.00000 0.00031 0.00000 + 27 4PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 28 4PY 0.00728 0.00000 0.00000 0.00006 0.00000 + 29 4PZ 0.00000 0.00276 0.00000 0.00000 0.00290 + 30 5PX 0.00000 0.00000 -0.00487 0.00000 0.00000 + 31 5PY -0.00061 0.00000 0.00000 -0.00280 0.00000 + 32 5PZ 0.00000 0.00076 0.00000 0.00000 0.00145 + 33 3 H 1S 0.03310 0.00000 0.03292 0.01097 0.00000 + 34 2S 0.01350 0.00000 0.02409 0.00803 0.00000 + 35 3S 0.00008 0.00000 0.00023 0.00008 0.00000 + 36 4PX 0.00336 0.00000 -0.00016 0.00038 0.00000 + 37 4PY 0.00023 0.00000 0.00038 0.00017 0.00000 + 38 4PZ 0.00000 0.00276 0.00000 0.00000 0.00290 + 39 5PX 0.00075 0.00000 -0.00359 0.00027 0.00000 + 40 5PY -0.00750 0.00000 0.00027 -0.00462 0.00000 + 41 5PZ 0.00000 0.00076 0.00000 0.00000 0.00145 + 42 4 H 1S 0.03310 0.00000 0.03292 0.01097 0.00000 + 43 2S 0.01350 0.00000 0.02409 0.00803 0.00000 + 44 3S 0.00008 0.00000 0.00023 0.00008 0.00000 + 45 4PX 0.00336 0.00000 -0.00016 0.00038 0.00000 + 46 4PY 0.00023 0.00000 0.00038 0.00017 0.00000 + 47 4PZ 0.00000 0.00276 0.00000 0.00000 0.00290 + 48 5PX 0.00075 0.00000 -0.00359 0.00027 0.00000 + 49 5PY -0.00750 0.00000 0.00027 -0.00462 0.00000 + 50 5PZ 0.00000 0.00076 0.00000 0.00000 0.00145 + 11 12 13 14 15 + 11 7PX 0.00005 + 12 7PY 0.00000 0.00005 + 13 7PZ 0.00000 0.00000 0.00437 + 14 8D 0 0.00000 0.00000 0.00000 0.00004 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00089 0.00000 0.00036 0.00000 + 25 2S 0.00000 -0.00126 0.00000 0.00002 0.00000 + 26 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 + 27 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00002 0.00000 0.00002 0.00000 + 29 4PZ 0.00000 0.00000 0.00015 0.00000 0.00000 + 30 5PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00019 0.00000 -0.00001 0.00000 + 32 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000 + 33 3 H 1S -0.00067 -0.00022 0.00000 0.00036 0.00000 + 34 2S -0.00095 -0.00032 0.00000 0.00002 0.00000 + 35 3S -0.00002 -0.00001 0.00000 0.00000 0.00000 + 36 4PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00015 0.00000 0.00000 + 39 5PX 0.00019 0.00000 0.00000 -0.00001 0.00000 + 40 5PY 0.00000 0.00018 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000 + 42 4 H 1S -0.00067 -0.00022 0.00000 0.00036 0.00000 + 43 2S -0.00095 -0.00032 0.00000 0.00002 0.00000 + 44 3S -0.00002 -0.00001 0.00000 0.00000 0.00000 + 45 4PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 4PZ 0.00000 0.00000 0.00015 0.00000 0.00000 + 48 5PX 0.00019 0.00000 0.00000 -0.00001 0.00000 + 49 5PY 0.00000 0.00018 0.00000 0.00000 0.00000 + 50 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00145 + 18 8D-2 0.00000 0.00000 0.00145 + 19 9D 0 0.00000 0.00000 0.00000 0.00013 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00156 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00156 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00727 0.00000 -0.00064 0.00000 + 25 2S 0.00000 0.00109 0.00000 -0.00009 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 -0.00029 0.00000 0.00000 + 28 4PY 0.00000 0.00015 0.00000 0.00005 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00040 0.00000 0.00000 + 31 5PY 0.00000 -0.00031 0.00000 0.00004 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.00182 0.00546 -0.00064 0.00000 + 34 2S 0.00000 0.00027 0.00082 -0.00009 0.00000 + 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PX 0.00000 -0.00010 0.00015 0.00003 0.00000 + 37 4PY 0.00000 -0.00008 -0.00010 0.00001 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 -0.00005 -0.00008 0.00003 0.00000 + 40 5PY 0.00000 0.00027 -0.00005 0.00001 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00000 0.00182 0.00546 -0.00064 0.00000 + 43 2S 0.00000 0.00027 0.00082 -0.00009 0.00000 + 44 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 4PX 0.00000 -0.00010 0.00015 0.00003 0.00000 + 46 4PY 0.00000 -0.00008 -0.00010 0.00001 0.00000 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 -0.00005 -0.00008 0.00003 0.00000 + 49 5PY 0.00000 0.00027 -0.00005 0.00001 0.00000 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00665 + 23 9D-2 0.00000 0.00000 0.00665 + 24 2 H 1S 0.00000 -0.01528 0.00000 0.38242 + 25 2S 0.00000 -0.00650 0.00000 0.17285 0.18489 + 26 3S 0.00000 -0.00002 0.00000 0.00297 0.00471 + 27 4PX 0.00000 0.00000 0.00053 0.00000 0.00000 + 28 4PY 0.00000 0.00044 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 -0.00213 0.00000 0.00000 + 31 5PY 0.00000 0.00219 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 -0.00382 -0.01146 -0.00266 -0.01864 + 34 2S 0.00000 -0.00162 -0.00487 -0.01864 -0.03889 + 35 3S 0.00000 -0.00001 -0.00002 -0.00045 -0.00135 + 36 4PX 0.00000 0.00040 0.00006 -0.00002 -0.00040 + 37 4PY 0.00000 0.00011 0.00040 0.00044 0.00046 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00032 0.00079 -0.00015 -0.00077 + 40 5PY 0.00000 -0.00137 0.00032 -0.00844 -0.00994 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00000 -0.00382 -0.01146 -0.00266 -0.01864 + 43 2S 0.00000 -0.00162 -0.00487 -0.01864 -0.03889 + 44 3S 0.00000 -0.00001 -0.00002 -0.00045 -0.00135 + 45 4PX 0.00000 0.00040 0.00006 -0.00002 -0.00040 + 46 4PY 0.00000 0.00011 0.00040 0.00044 0.00046 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 0.00032 0.00079 -0.00015 -0.00077 + 49 5PY 0.00000 -0.00137 0.00032 -0.00844 -0.00994 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00025 + 27 4PX 0.00000 0.00029 + 28 4PY 0.00000 0.00000 0.00242 + 29 4PZ 0.00000 0.00000 0.00000 0.00042 + 30 5PX 0.00000 -0.00037 0.00000 0.00000 0.00214 + 31 5PY 0.00000 0.00000 0.00124 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 33 3 H 1S -0.00045 0.00023 0.00019 0.00000 -0.00414 + 34 2S -0.00135 0.00043 -0.00037 0.00000 -0.00458 + 35 3S -0.00005 0.00000 0.00000 0.00000 -0.00007 + 36 4PX 0.00000 0.00000 0.00003 0.00000 0.00002 + 37 4PY 0.00001 0.00001 0.00006 0.00000 -0.00013 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 -0.00003 0.00004 0.00000 0.00067 + 40 5PY -0.00014 0.00002 -0.00015 0.00000 -0.00014 + 41 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 42 4 H 1S -0.00045 0.00023 0.00019 0.00000 -0.00414 + 43 2S -0.00135 0.00043 -0.00037 0.00000 -0.00458 + 44 3S -0.00005 0.00000 0.00000 0.00000 -0.00007 + 45 4PX 0.00000 0.00000 0.00003 0.00000 0.00002 + 46 4PY 0.00001 0.00001 0.00006 0.00000 -0.00013 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 -0.00003 0.00004 0.00000 0.00067 + 49 5PY -0.00014 0.00002 -0.00015 0.00000 -0.00014 + 50 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 31 32 33 34 35 + 31 5PY 0.00498 + 32 5PZ 0.00000 0.00002 + 33 3 H 1S -0.00445 0.00000 0.38242 + 34 2S -0.00613 0.00000 0.17285 0.18489 + 35 3S -0.00007 0.00000 0.00297 0.00471 0.00025 + 36 4PX -0.00010 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00009 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 39 5PX -0.00012 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00045 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00445 0.00000 -0.00266 -0.01864 -0.00045 + 43 2S -0.00613 0.00000 -0.01864 -0.03889 -0.00135 + 44 3S -0.00007 0.00000 -0.00045 -0.00135 -0.00005 + 45 4PX -0.00010 0.00000 0.00042 0.00006 0.00001 + 46 4PY 0.00009 0.00000 0.00000 0.00000 0.00000 + 47 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 48 5PX -0.00012 0.00000 -0.00859 -0.01071 -0.00014 + 49 5PY -0.00045 0.00000 0.00000 0.00000 0.00000 + 50 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00189 + 37 4PY 0.00000 0.00082 + 38 4PZ 0.00000 0.00000 0.00042 + 39 5PX 0.00084 0.00000 0.00000 0.00427 + 40 5PY 0.00000 0.00004 0.00000 0.00000 0.00285 + 41 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 42 4 H 1S 0.00042 0.00000 0.00000 -0.00859 0.00000 + 43 2S 0.00006 0.00000 0.00000 -0.01071 0.00000 + 44 3S 0.00001 0.00000 0.00000 -0.00014 0.00000 + 45 4PX 0.00011 0.00000 0.00000 -0.00008 0.00000 + 46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 5PX -0.00008 0.00000 0.00000 -0.00115 0.00000 + 49 5PY 0.00000 -0.00003 0.00000 0.00000 0.00110 + 50 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 41 42 43 44 45 + 41 5PZ 0.00002 + 42 4 H 1S 0.00000 0.38242 + 43 2S 0.00000 0.17285 0.18489 + 44 3S 0.00000 0.00297 0.00471 0.00025 + 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00189 + 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 0.00000 0.00000 0.00000 0.00084 + 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 4PY 0.00082 + 47 4PZ 0.00000 0.00042 + 48 5PX 0.00000 0.00000 0.00427 + 49 5PY 0.00004 0.00000 0.00000 0.00285 + 50 5PZ 0.00000 0.00004 0.00000 0.00000 0.00002 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99916 0.99958 0.99958 0.00000 + 2 2S 0.66837 0.33419 0.33419 0.00000 + 3 3S 0.39208 0.19604 0.19604 0.00000 + 4 4S -0.02337 -0.01169 -0.01169 0.00000 + 5 5PX 0.69937 0.34968 0.34968 0.00000 + 6 5PY 0.69937 0.34968 0.34968 0.00000 + 7 5PZ 0.52470 0.52470 0.00000 0.52470 + 8 6PX 0.17050 0.08525 0.08525 0.00000 + 9 6PY 0.17050 0.08525 0.08525 0.00000 + 10 6PZ 0.41865 0.41865 0.00000 0.41865 + 11 7PX -0.00390 -0.00195 -0.00195 0.00000 + 12 7PY -0.00390 -0.00195 -0.00195 0.00000 + 13 7PZ 0.03043 0.03043 0.00000 0.03043 + 14 8D 0 0.00117 0.00059 0.00059 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.01235 0.00617 0.00617 0.00000 + 18 8D-2 0.01235 0.00617 0.00617 0.00000 + 19 9D 0 -0.00185 -0.00092 -0.00092 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.02607 -0.01304 -0.01304 0.00000 + 23 9D-2 -0.02607 -0.01304 -0.01304 0.00000 + 24 2 H 1S 0.75549 0.37775 0.37775 0.00000 + 25 2S 0.33770 0.16885 0.16885 0.00000 + 26 3S 0.00638 0.00319 0.00319 0.00000 + 27 4PX 0.00456 0.00228 0.00228 0.00000 + 28 4PY 0.02181 0.01091 0.01091 0.00000 + 29 4PZ 0.00630 0.00630 0.00000 0.00630 + 30 5PX -0.03019 -0.01509 -0.01509 0.00000 + 31 5PY -0.00909 -0.00455 -0.00455 0.00000 + 32 5PZ 0.00244 0.00244 0.00000 0.00244 + 33 3 H 1S 0.75549 0.37775 0.37775 0.00000 + 34 2S 0.33770 0.16885 0.16885 0.00000 + 35 3S 0.00638 0.00319 0.00319 0.00000 + 36 4PX 0.01750 0.00875 0.00875 0.00000 + 37 4PY 0.00887 0.00444 0.00444 0.00000 + 38 4PZ 0.00630 0.00630 0.00000 0.00630 + 39 5PX -0.01437 -0.00718 -0.00718 0.00000 + 40 5PY -0.02491 -0.01246 -0.01246 0.00000 + 41 5PZ 0.00244 0.00244 0.00000 0.00244 + 42 4 H 1S 0.75549 0.37775 0.37775 0.00000 + 43 2S 0.33770 0.16885 0.16885 0.00000 + 44 3S 0.00638 0.00319 0.00319 0.00000 + 45 4PX 0.01750 0.00875 0.00875 0.00000 + 46 4PY 0.00887 0.00444 0.00444 0.00000 + 47 4PZ 0.00630 0.00630 0.00000 0.00630 + 48 5PX -0.01437 -0.00718 -0.00718 0.00000 + 49 5PY -0.02491 -0.01246 -0.01246 0.00000 + 50 5PZ 0.00244 0.00244 0.00000 0.00244 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.526414 0.395801 0.395801 0.395801 + 2 H 0.395801 0.940687 -0.120547 -0.120547 + 3 H 0.395801 -0.120547 0.940687 -0.120547 + 4 H 0.395801 -0.120547 -0.120547 0.940687 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.949270 0.008171 0.008171 0.008171 + 2 H 0.008171 0.000511 0.000029 0.000029 + 3 H 0.008171 0.000029 0.000511 0.000029 + 4 H 0.008171 0.000029 0.000029 0.000511 + Mulliken charges and spin densities: + 1 2 + 1 C 0.286182 0.973782 + 2 H -0.095394 0.008739 + 3 H -0.095394 0.008739 + 4 H -0.095394 0.008739 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 30.0957 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.2408 YY= -7.2408 ZZ= -9.1501 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6364 YY= 0.6364 ZZ= -1.2728 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.9322 ZZZ= 0.0000 XYY= 0.0000 + XXY= -0.9322 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.7332 YYYY= -14.7332 ZZZZ= -11.9217 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.9111 XXZZ= -4.8734 YYZZ= -4.8734 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.656591225709D+00 E-N=-1.109855828525D+02 KE= 3.948602555422D+01 + Symmetry A1 KE= 3.649639507826D+01 + Symmetry A2 KE= 3.512856427479D-21 + Symmetry B1 KE= 1.912298022999D+00 + Symmetry B2 KE= 1.077332452962D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1')--O -11.242514 16.032107 + 2 (A1')--O -0.941447 1.259942 + 3 (E')--O -0.583405 0.956149 + 4 (E')--O -0.583405 0.956149 + 5 (A2")--O -0.373660 1.077332 + 6 (A1')--V 0.037448 0.079843 + 7 (E')--V 0.059953 0.077550 + 8 (E')--V 0.059953 0.077550 + 9 (A2")--V 0.116924 0.195780 + 10 (E')--V 0.150744 0.184973 + 11 (E')--V 0.150744 0.184973 + 12 (A1')--V 0.173976 0.307243 + 13 (E')--V 0.284736 0.523828 + 14 (E')--V 0.284736 0.523828 + 15 (A1')--V 0.286523 0.627407 + 16 (E")--V 0.361315 0.434269 + 17 (E")--V 0.361315 0.434269 + 18 (E')--V 0.444734 0.604409 + 19 (E')--V 0.444734 0.604409 + 20 (A2")--V 0.485264 0.684391 + 21 (A2')--V 0.509106 0.547491 + 22 (A1')--V 0.537745 0.831348 + 23 (E')--V 0.566515 0.638696 + 24 (E')--V 0.568341 0.638696 + 25 (A1')--V 0.568341 0.798658 + 26 (E")--V 0.623353 0.684007 + 27 (E")--V 0.623353 0.684007 + 28 (E')--V 0.662361 1.082682 + 29 (E')--V 0.662361 1.082682 + 30 (A2")--V 0.909684 2.016143 + 31 (A1')--V 0.929494 1.939289 + 32 (E')--V 1.121282 2.172777 + 33 (E')--V 1.121282 2.172777 + 34 (E')--V 1.452360 2.059105 + 35 (E')--V 1.452360 2.059105 + 36 (E")--V 1.518195 2.008526 + 37 (E")--V 1.518195 2.008526 + 38 (A1')--V 1.746180 2.349648 + 39 (A2')--V 1.832458 2.200256 + 40 (A2")--V 1.966484 2.456293 + 41 (E')--V 1.980548 2.518452 + 42 (E')--V 1.980548 2.518452 + 43 (A1')--V 2.105849 2.798249 + 44 (E")--V 2.272354 2.706061 + 45 (E")--V 2.272354 2.706061 + 46 (E')--V 2.484197 3.327113 + 47 (E')--V 2.484197 3.327113 + 48 (A1')--V 2.825940 4.036723 + 49 (E')--V 3.010955 4.397409 + 50 (E')--V 3.010955 4.397409 + Total kinetic energy from orbitals= 4.056335800718D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.533171 -0.533171 1.066342 + 2 Atom -0.064845 0.061200 0.003646 + 3 Atom 0.029688 -0.033334 0.003646 + 4 Atom 0.029688 -0.033334 0.003646 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom -0.054579 0.000000 0.000000 + 4 Atom 0.054579 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.5332 -71.546 -25.530 -23.865 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.5332 -71.546 -25.530 -23.865 0.0000 1.0000 0.0000 + Bcc 1.0663 143.093 51.059 47.731 0.0000 0.0000 1.0000 + + Baa -0.0648 -34.598 -12.346 -11.541 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000 + Bcc 0.0612 32.653 11.651 10.892 0.0000 1.0000 0.0000 + + Baa -0.0648 -34.598 -12.346 -11.541 0.5000 0.8660 0.0000 + 3 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000 + Bcc 0.0612 32.653 11.651 10.892 0.8660 -0.5000 0.0000 + + Baa -0.0648 -34.598 -12.346 -11.541 -0.5000 0.8660 0.0000 + 4 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000 + Bcc 0.0612 32.653 11.651 10.892 0.8660 0.5000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:56:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H3(2)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,2\C\H,1,1.08130823\H,1,1.08130823,2,120.\H,1,1.08130823,2, + 120.,3,180.,0\\Version=ES64L-G09RevD.01\State=2-A2"\HF=-39.5616409\MP2 + =-39.7010934\MP3=-39.7207256\PUHF=-39.5616409\PMP2-0=-39.7010934\MP4SD + Q=-39.7231575\CCSD=-39.7236369\CCSD(T)=-39.7270164\RMSD=3.140e-09\PG=D + 03H [O(C1),3C2(H1)]\\@ + + + ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH + ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... + + -- LEONARDO DA VINCI, 1452-1519 + Job cpu time: 0 days 0 hours 0 minutes 21.2 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:56:40 2019. diff --git a/G09/Small_core/Molecules/avdz/CH3.xyz b/G09/Small_core/Molecules/avdz/CH3.xyz new file mode 100644 index 0000000..0ba6f79 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH3.xyz @@ -0,0 +1,7 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Small_core/Molecules/avdz/CH3Cl.inp b/G09/Small_core/Molecules/avdz/CH3Cl.inp new file mode 100644 index 0000000..881f8f2 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH3Cl.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Small_core/Molecules/avdz/CH3Cl.out b/G09/Small_core/Molecules/avdz/CH3Cl.out new file mode 100644 index 0000000..06dfd7f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH3Cl.out @@ -0,0 +1,4233 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3Cl.inp + Output=CH3Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7000.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7001. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:56:40 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + Cl 1 CCl + H 1 CH 2 HCCl + H 1 CH 2 HCCl 3 120. 0 + H 1 CH 2 HCCl 3 240. 0 + Variables: + CCl 1.79886 + CH 1.08881 + HCCl 108.3078 + + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 35 1 1 1 + AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 + NucSpn= 0 3 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.798856 + 3 1 0 1.033698 0.000000 -0.342019 + 4 1 0 -0.516849 -0.895209 -0.342019 + 5 1 0 -0.516849 0.895209 -0.342019 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 Cl 1.798856 0.000000 + 3 H 1.088811 2.377369 0.000000 + 4 H 1.088811 2.377369 1.790418 0.000000 + 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 + Stoichiometry CH3Cl + Framework group C3V[C3(CCl),3SGV(H)] + Deg. of freedom 3 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.136712 + 2 17 0 0.000000 0.000000 0.662145 + 3 1 0 0.000000 1.033698 -1.478731 + 4 1 0 0.895209 -0.516849 -1.478731 + 5 1 0 -0.895209 -0.516849 -1.478731 + --------------------------------------------------------------------- + Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 + Leave Link 202 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 99 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.148073696472 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.148073696472 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.148073696472 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.148073696472 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.148073696472 + 0.1510000000D+00 0.1000000000D+01 + Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.251272403095 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.251272403095 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.251272403095 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.251272403095 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.251272403095 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.251272403095 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.251272403095 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.251272403095 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.251272403095 + 0.1960000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 51 - 51 0.000000000000 1.953407058067 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 22 S 1 bf 52 - 52 0.000000000000 1.953407058067 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 53 - 53 0.000000000000 1.953407058067 -2.794396224594 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 54 - 56 0.000000000000 1.953407058067 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 57 - 59 0.000000000000 1.953407058067 -2.794396224594 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 3 bf 60 - 60 1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 27 S 1 bf 61 - 61 1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 28 S 1 bf 62 - 62 1.691700136218 -0.976703529034 -2.794396224594 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 29 P 1 bf 63 - 65 1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 66 - 68 1.691700136218 -0.976703529034 -2.794396224594 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 3 bf 69 - 69 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 32 S 1 bf 70 - 70 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 33 S 1 bf 71 - 71 -1.691700136218 -0.976703529034 -2.794396224594 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 34 P 1 bf 72 - 74 -1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 35 P 1 bf 75 - 77 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1410000000D+00 0.1000000000D+01 + There are 55 symmetry adapted cartesian basis functions of A' symmetry. + There are 26 symmetry adapted cartesian basis functions of A" symmetry. + There are 51 symmetry adapted basis functions of A' symmetry. + There are 26 symmetry adapted basis functions of A" symmetry. + 77 basis functions, 157 primitive gaussians, 81 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.9927639643 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 77 RedAO= T EigKep= 5.97D-04 NBF= 51 26 + NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 51 26 + Leave Link 302 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -498.769325027558 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) + (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) + (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) + (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) + (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 14:56:42 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6906971. + IVT= 39583 IEndB= 39583 NGot= 33554432 MDV= 28934343 + LenX= 28934343 LenY= 28927341 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -499.043037614878 + DIIS: error= 2.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -499.043037614878 IErMin= 1 ErrMin= 2.37D-02 + ErrMax= 2.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01 + IDIUse=3 WtCom= 7.63D-01 WtEn= 2.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.577 Goal= None Shift= 0.000 + GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.00D-03 MaxDP=1.01D-01 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -499.107387554725 Delta-E= -0.064349939847 Rises=F Damp=F + DIIS: error= 1.17D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -499.107387554725 IErMin= 2 ErrMin= 1.17D-02 + ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 1.18D-01 + IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 + Coeff-Com: 0.206D+00 0.794D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.182D+00 0.818D+00 + Gap= 0.491 Goal= None Shift= 0.000 + RMSDP=1.51D-03 MaxDP=2.96D-02 DE=-6.43D-02 OVMax= 4.42D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -499.121119694082 Delta-E= -0.013732139357 Rises=F Damp=F + DIIS: error= 2.78D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -499.121119694082 IErMin= 3 ErrMin= 2.78D-03 + ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-04 BMatP= 1.47D-02 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 + Coeff-Com: -0.227D-01 0.152D+00 0.870D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.220D-01 0.148D+00 0.874D+00 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=4.10D-04 MaxDP=7.99D-03 DE=-1.37D-02 OVMax= 1.45D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -499.122155053331 Delta-E= -0.001035359248 Rises=F Damp=F + DIIS: error= 4.33D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -499.122155053331 IErMin= 4 ErrMin= 4.33D-04 + ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 8.72D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 + Coeff-Com: -0.233D-02-0.316D-01-0.273D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.232D-02-0.315D-01-0.272D-01 0.106D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=7.45D-05 MaxDP=9.37D-04 DE=-1.04D-03 OVMax= 2.44D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -499.122187345746 Delta-E= -0.000032292415 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -499.122187345746 IErMin= 5 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.74D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.161D-02-0.990D-02-0.548D-01-0.114D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.161D-02-0.989D-02-0.548D-01-0.114D+00 0.118D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=3.11D-05 MaxDP=6.39D-04 DE=-3.23D-05 OVMax= 1.11D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -499.122190735511 Delta-E= -0.000003389765 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -499.122190735511 IErMin= 6 ErrMin= 2.55D-05 + ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01 + Coeff: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=2.13D-04 DE=-3.39D-06 OVMax= 3.12D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -499.122190953498 Delta-E= -0.000000217987 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -499.122190953498 IErMin= 7 ErrMin= 6.61D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 6.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01 + Coeff: 0.102D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=2.22D-06 MaxDP=3.62D-05 DE=-2.18D-07 OVMax= 6.70D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -499.122190966670 Delta-E= -0.000000013172 Rises=F Damp=F + DIIS: error= 1.62D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -499.122190966670 IErMin= 8 ErrMin= 1.62D-06 + ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00 + Coeff-Com: -0.111D+00 0.119D+01 + Coeff: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00 + Coeff: -0.111D+00 0.119D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=6.38D-07 MaxDP=8.51D-06 DE=-1.32D-08 OVMax= 2.25D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -499.122190967666 Delta-E= -0.000000000995 Rises=F Damp=F + DIIS: error= 2.65D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -499.122190967666 IErMin= 9 ErrMin= 2.65D-07 + ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 3.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01 + Coeff-Com: -0.149D-01-0.265D+00 0.126D+01 + Coeff: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01 + Coeff: -0.149D-01-0.265D+00 0.126D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=1.56D-06 DE=-9.95D-10 OVMax= 2.77D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -499.122190967682 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 2.52D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -499.122190967682 IErMin=10 ErrMin= 2.52D-08 + ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-14 BMatP= 7.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02 + Coeff-Com: 0.345D-02 0.200D-01-0.175D+00 0.115D+01 + Coeff: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02 + Coeff: 0.345D-02 0.200D-01-0.175D+00 0.115D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.13D-07 DE=-1.66D-11 OVMax= 1.83D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -499.122190967682 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 5.45D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -499.122190967682 IErMin=11 ErrMin= 5.45D-09 + ErrMax= 5.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-15 BMatP= 5.36D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03 + Coeff-Com: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01 + Coeff: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03 + Coeff: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.73D-09 MaxDP=2.38D-08 DE= 6.82D-13 OVMax= 3.68D-08 + + SCF Done: E(ROHF) = -499.122190968 A.U. after 11 cycles + NFock= 11 Conv=0.17D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.990410120764D+02 PE=-1.288435796128D+03 EE= 2.392798291195D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:56:43 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.16D-06 + Largest core mixing into a valence orbital is 2.26D-06 + Largest valence mixing into a core orbital is 3.16D-06 + Largest core mixing into a valence orbital is 2.26D-06 + Range of M.O.s used for correlation: 2 77 + NBasis= 77 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 76 NOA= 12 NOB= 12 NVA= 64 NVB= 64 + + **** Warning!!: The largest alpha MO coefficient is 0.17292028D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.17292028D+02 + + Singles contribution to E2= -0.1119431844D-15 + Leave Link 801 at Fri Apr 5 14:56:44 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 12 LenV= 33239371 + LASXX= 1176366 LTotXX= 1176366 LenRXX= 2435580 + LTotAB= 1259214 MaxLAS= 2528064 LenRXY= 0 + NonZer= 3611946 LenScr= 5898240 LnRSAI= 2528064 + LnScr1= 4325376 LExtra= 0 Total= 15187260 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 12 LenV= 33239371 + LASXX= 1176366 LTotXX= 1176366 LenRXX= 2069010 + LTotAB= 892644 MaxLAS= 2528064 LenRXY= 0 + NonZer= 3245376 LenScr= 5308416 LnRSAI= 2528064 + LnScr1= 4325376 LExtra= 0 Total= 14230866 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1433084714D-01 E2= -0.3765330278D-01 + alpha-beta T2 = 0.8533386791D-01 E2= -0.2379167836D+00 + beta-beta T2 = 0.1433084714D-01 E2= -0.3765330278D-01 + ANorm= 0.1055459882D+01 + E2 = -0.3132233892D+00 EUMP2 = -0.49943541435684D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.49912219097D+03 E(PMP2)= -0.49943541436D+03 + Leave Link 804 at Fri Apr 5 14:56:47 2019, MaxMem= 33554432 cpu: 3.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6868930. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.33241329D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.6941556D-02 conv= 1.00D-05. + RLE energy= -0.3067041253 + E3= -0.26583493D-01 EROMP3= -0.49946199785D+03 + E4(SDQ)= -0.22646580D-02 ROMP4(SDQ)= -0.49946426251D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30656555 E(Corr)= -499.42875652 + NORM(A)= 0.10528746D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.4115557D-01 conv= 1.00D-05. + RLE energy= -0.3127875243 + DE(Corr)= -0.33269591 E(CORR)= -499.45488687 Delta=-2.61D-02 + NORM(A)= 0.10549807D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.6166352D-01 conv= 1.00D-05. + RLE energy= -0.3286139795 + DE(Corr)= -0.33432785 E(CORR)= -499.45651882 Delta=-1.63D-03 + NORM(A)= 0.10615712D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.7591388D-01 conv= 1.00D-05. + RLE energy= -0.3432032459 + DE(Corr)= -0.33827406 E(CORR)= -499.46046503 Delta=-3.95D-03 + NORM(A)= 0.10690712D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.7966972D-02 conv= 1.00D-05. + RLE energy= -0.3419790034 + DE(Corr)= -0.34233182 E(CORR)= -499.46452279 Delta=-4.06D-03 + NORM(A)= 0.10684745D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.5740326D-03 conv= 1.00D-05. + RLE energy= -0.3420343475 + DE(Corr)= -0.34201352 E(CORR)= -499.46420448 Delta= 3.18D-04 + NORM(A)= 0.10685169D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 6.9630207D-04 conv= 1.00D-05. + RLE energy= -0.3420331552 + DE(Corr)= -0.34203308 E(CORR)= -499.46422404 Delta=-1.96D-05 + NORM(A)= 0.10685172D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.5535001D-04 conv= 1.00D-05. + RLE energy= -0.3420333559 + DE(Corr)= -0.34203408 E(CORR)= -499.46422504 Delta=-9.99D-07 + NORM(A)= 0.10685163D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.4525177D-05 conv= 1.00D-05. + RLE energy= -0.3420334569 + DE(Corr)= -0.34203317 E(CORR)= -499.46422414 Delta= 9.08D-07 + NORM(A)= 0.10685165D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.4054212D-05 conv= 1.00D-05. + RLE energy= -0.3420332824 + DE(Corr)= -0.34203339 E(CORR)= -499.46422436 Delta=-2.27D-07 + NORM(A)= 0.10685163D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.7281171D-06 conv= 1.00D-05. + RLE energy= -0.3420333289 + DE(Corr)= -0.34203332 E(CORR)= -499.46422428 Delta= 7.85D-08 + NORM(A)= 0.10685164D+01 + CI/CC converged in 11 iterations to DelEn= 7.85D-08 Conv= 1.00D-07 ErrA1= 7.73D-06 Conv= 1.00D-05 + Largest amplitude= 4.68D-02 + Time for triples= 74.59 seconds. + T4(CCSD)= -0.10024536D-01 + T5(CCSD)= 0.25963415D-03 + CCSD(T)= -0.49947398918D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:00:07 2019, MaxMem= 33554432 cpu: 118.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) + (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) + (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) + (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472 + Alpha occ. eigenvalues -- -8.01472 -1.12612 -0.91736 -0.61730 -0.61730 + Alpha occ. eigenvalues -- -0.54342 -0.43617 -0.43617 + Alpha virt. eigenvalues -- 0.03356 0.05748 0.05748 0.07652 0.13836 + Alpha virt. eigenvalues -- 0.15039 0.15039 0.15927 0.16784 0.16784 + Alpha virt. eigenvalues -- 0.23168 0.26807 0.26807 0.29964 0.35393 + Alpha virt. eigenvalues -- 0.35393 0.38148 0.44074 0.44074 0.46558 + Alpha virt. eigenvalues -- 0.48261 0.48261 0.50309 0.55243 0.57735 + Alpha virt. eigenvalues -- 0.57735 0.64293 0.65803 0.65803 0.66774 + Alpha virt. eigenvalues -- 0.66774 0.71718 0.79263 0.79263 0.97235 + Alpha virt. eigenvalues -- 1.00049 1.00049 1.07462 1.07462 1.08836 + Alpha virt. eigenvalues -- 1.30132 1.32461 1.32461 1.43082 1.44954 + Alpha virt. eigenvalues -- 1.44954 1.50905 1.50905 1.73561 1.76338 + Alpha virt. eigenvalues -- 1.76338 1.84756 2.04212 2.04459 2.04459 + Alpha virt. eigenvalues -- 2.19794 2.19794 2.23221 2.40117 2.50005 + Alpha virt. eigenvalues -- 2.50005 2.81793 2.89436 2.89436 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (E)--O + Eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472 + 1 1 C 1S -0.00001 0.99766 -0.00036 0.00015 0.00000 + 2 2S -0.00008 0.02027 -0.00086 0.00000 0.00000 + 3 3S 0.00031 -0.02913 0.00400 -0.00058 0.00000 + 4 4S -0.00040 -0.01002 -0.00749 0.00073 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00002 0.00067 -0.00008 -0.00026 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00140 + 10 6PZ 0.00152 -0.00134 0.02293 -0.00181 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00037 + 13 7PZ 0.00009 -0.00068 0.00086 -0.00003 0.00000 + 14 8D 0 0.00002 -0.00044 0.00003 -0.00033 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00012 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00048 -0.00010 0.00735 -0.00034 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00077 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00016 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 1.00145 -0.00005 -0.27891 -0.00146 0.00000 + 25 2S -0.00482 -0.00006 1.03918 0.00511 0.00000 + 26 3S 0.00128 -0.00037 0.04326 -0.00126 0.00000 + 27 4S -0.00223 0.00308 -0.03863 0.00211 0.00000 + 28 5S -0.00020 0.00396 -0.00116 -0.00010 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.99975 + 31 6PZ -0.00005 0.00006 -0.00467 0.99913 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00025 + 34 7PZ -0.00004 -0.00038 -0.00171 0.00228 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00232 + 37 8PZ 0.00118 -0.00264 0.01870 -0.00022 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00073 + 40 9PZ -0.00003 -0.00062 -0.00078 -0.00012 0.00000 + 41 10D 0 0.00001 0.00001 0.00058 -0.00039 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00027 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00039 0.00068 -0.00638 0.00052 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00019 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00003 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00000 0.00047 -0.00011 -0.00005 -0.00001 + 52 2S 0.00055 0.00826 0.00880 -0.00047 -0.00335 + 53 3S 0.00006 0.00090 0.00088 -0.00009 0.00011 + 54 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 4PY 0.00000 0.00014 -0.00001 0.00003 -0.00001 + 56 4PZ -0.00003 -0.00008 -0.00046 0.00003 -0.00001 + 57 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 5PY -0.00012 -0.00232 -0.00192 0.00008 0.00123 + 59 5PZ 0.00001 0.00140 0.00034 0.00018 -0.00013 + 60 4 H 1S 0.00000 0.00047 -0.00011 -0.00005 0.00001 + 61 2S 0.00055 0.00826 0.00880 -0.00047 0.00167 + 62 3S 0.00006 0.00090 0.00088 -0.00009 -0.00005 + 63 4PX 0.00000 0.00012 0.00000 0.00002 0.00000 + 64 4PY 0.00000 -0.00007 0.00000 -0.00001 -0.00002 + 65 4PZ -0.00003 -0.00008 -0.00046 0.00003 0.00001 + 66 5PX -0.00010 -0.00201 -0.00166 0.00007 -0.00052 + 67 5PY 0.00006 0.00116 0.00096 -0.00004 0.00033 + 68 5PZ 0.00001 0.00140 0.00034 0.00018 0.00006 + 69 5 H 1S 0.00000 0.00047 -0.00011 -0.00005 0.00001 + 70 2S 0.00055 0.00826 0.00880 -0.00047 0.00167 + 71 3S 0.00006 0.00090 0.00088 -0.00009 -0.00005 + 72 4PX 0.00000 -0.00012 0.00000 -0.00002 0.00000 + 73 4PY 0.00000 -0.00007 0.00000 -0.00001 -0.00002 + 74 4PZ -0.00003 -0.00008 -0.00046 0.00003 0.00001 + 75 5PX 0.00010 0.00201 0.00166 -0.00007 0.00052 + 76 5PY 0.00006 0.00116 0.00096 -0.00004 0.00033 + 77 5PZ 0.00001 0.00140 0.00034 0.00018 0.00006 + 6 7 8 9 10 + (E)--O (A1)--O (A1)--O (E)--O (E)--O + Eigenvalues -- -8.01472 -1.12612 -0.91736 -0.61730 -0.61730 + 1 1 C 1S 0.00000 -0.10389 0.15513 0.00000 0.00000 + 2 2S 0.00000 0.20656 -0.32232 0.00000 0.00000 + 3 3S 0.00000 0.13055 -0.17997 0.00000 0.00000 + 4 4S 0.00000 0.03402 -0.01000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.42199 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.42199 + 7 5PZ 0.00000 0.07381 0.09743 0.00000 0.00000 + 8 6PX 0.00140 0.00000 0.00000 0.15694 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.15694 + 10 6PZ 0.00000 0.02261 -0.02202 0.00000 0.00000 + 11 7PX 0.00037 0.00000 0.00000 -0.00651 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00651 + 13 7PZ 0.00000 0.00804 -0.01177 0.00000 0.00000 + 14 8D 0 0.00000 0.02067 0.00822 0.00000 0.00000 + 15 8D+1 0.00012 0.00000 0.00000 -0.00228 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00228 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.02242 + 18 8D-2 -0.00001 0.00000 0.00000 -0.02242 0.00000 + 19 9D 0 0.00000 -0.00917 -0.01567 0.00000 0.00000 + 20 9D+1 -0.00077 0.00000 0.00000 0.00808 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00808 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.01709 + 23 9D-2 -0.00016 0.00000 0.00000 0.01709 0.00000 + 24 2 Cl 1S 0.00000 0.06845 0.04441 0.00000 0.00000 + 25 2S 0.00000 -0.25243 -0.16057 0.00000 0.00000 + 26 3S 0.00000 0.40179 0.27173 0.00000 0.00000 + 27 4S 0.00000 0.45103 0.34175 0.00000 0.00000 + 28 5S 0.00000 -0.00435 0.04760 0.00000 0.00000 + 29 6PX 0.99975 0.00000 0.00000 -0.08138 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00000 -0.08138 + 31 6PZ 0.00000 0.03842 -0.04333 0.00000 0.00000 + 32 7PX 0.00025 0.00000 0.00000 0.19400 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.19400 + 34 7PZ 0.00000 -0.08017 0.09860 0.00000 0.00000 + 35 8PX 0.00232 0.00000 0.00000 0.11609 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.11609 + 37 8PZ 0.00000 -0.05385 0.02536 0.00000 0.00000 + 38 9PX -0.00073 0.00000 0.00000 -0.00203 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00203 + 40 9PZ 0.00000 0.00744 -0.00497 0.00000 0.00000 + 41 10D 0 0.00000 0.02440 -0.01677 0.00000 0.00000 + 42 10D+1 -0.00027 0.00000 0.00000 -0.02427 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.02427 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00048 + 45 10D-2 0.00001 0.00000 0.00000 -0.00048 0.00000 + 46 11D 0 0.00000 0.01228 -0.00457 0.00000 0.00000 + 47 11D+1 -0.00019 0.00000 0.00000 -0.00641 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00641 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00435 + 50 11D-2 -0.00003 0.00000 0.00000 -0.00435 0.00000 + 51 3 H 1S 0.00000 0.08198 -0.18618 0.00000 0.34009 + 52 2S 0.00000 -0.01266 -0.05007 0.00000 0.16596 + 53 3S 0.00000 -0.00145 -0.00279 0.00000 0.02311 + 54 4PX -0.00002 0.00000 0.00000 0.01255 0.00000 + 55 4PY 0.00000 -0.01201 0.02302 0.00000 -0.01908 + 56 4PZ 0.00000 0.00589 -0.00444 0.00000 0.00868 + 57 5PX 0.00002 0.00000 0.00000 -0.00891 0.00000 + 58 5PY 0.00000 0.00062 0.01197 0.00000 -0.02155 + 59 5PZ 0.00000 -0.01147 0.00144 0.00000 0.00106 + 60 4 H 1S -0.00001 0.08198 -0.18618 0.29453 -0.17005 + 61 2S -0.00290 -0.01266 -0.05007 0.14373 -0.08298 + 62 3S 0.00009 -0.00145 -0.00279 0.02002 -0.01156 + 63 4PX -0.00001 -0.01041 0.01994 -0.01117 0.01369 + 64 4PY 0.00000 0.00601 -0.01151 0.01369 0.00464 + 65 4PZ -0.00001 0.00589 -0.00444 0.00751 -0.00434 + 66 5PX 0.00093 0.00054 0.01036 -0.01839 0.00547 + 67 5PY -0.00052 -0.00031 -0.00598 0.00547 -0.01207 + 68 5PZ -0.00011 -0.01147 0.00144 0.00092 -0.00053 + 69 5 H 1S 0.00001 0.08198 -0.18618 -0.29453 -0.17005 + 70 2S 0.00290 -0.01266 -0.05007 -0.14373 -0.08298 + 71 3S -0.00009 -0.00145 -0.00279 -0.02002 -0.01156 + 72 4PX -0.00001 0.01041 -0.01994 -0.01117 -0.01369 + 73 4PY 0.00000 0.00601 -0.01151 -0.01369 0.00464 + 74 4PZ 0.00001 0.00589 -0.00444 -0.00751 -0.00434 + 75 5PX 0.00093 -0.00054 -0.01036 -0.01839 -0.00547 + 76 5PY 0.00052 -0.00031 -0.00598 -0.00547 -0.01207 + 77 5PZ 0.00011 -0.01147 0.00144 -0.00092 -0.00053 + 11 12 13 14 15 + (A1)--O (E)--O (E)--O (A1)--V (E)--V + Eigenvalues -- -0.54342 -0.43617 -0.43617 0.03356 0.05748 + 1 1 C 1S 0.00301 0.00000 0.00000 -0.03945 0.00000 + 2 2S 0.00454 0.00000 0.00000 0.04301 0.00000 + 3 3S -0.11594 0.00000 0.00000 1.00595 0.00000 + 4 4S -0.00564 0.00000 0.00000 4.00861 0.00000 + 5 5PX 0.00000 -0.15249 0.00000 0.00000 -0.06971 + 6 5PY 0.00000 0.00000 -0.15249 0.00000 0.00000 + 7 5PZ -0.33902 0.00000 0.00000 -0.01472 0.00000 + 8 6PX 0.00000 -0.02225 0.00000 0.00000 -0.29770 + 9 6PY 0.00000 0.00000 -0.02225 0.00000 0.00000 + 10 6PZ -0.23327 0.00000 0.00000 -0.26022 0.00000 + 11 7PX 0.00000 0.00633 0.00000 0.00000 -1.79202 + 12 7PY 0.00000 0.00000 0.00633 0.00000 0.00000 + 13 7PZ -0.02067 0.00000 0.00000 0.08508 0.00000 + 14 8D 0 -0.03946 0.00000 0.00000 -0.00475 0.00000 + 15 8D+1 0.00000 0.02582 0.00000 0.00000 -0.00657 + 16 8D-1 0.00000 0.00000 0.02582 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01117 0.00000 0.00000 + 18 8D-2 0.00000 0.01117 0.00000 0.00000 0.00283 + 19 9D 0 -0.01100 0.00000 0.00000 -0.07265 0.00000 + 20 9D+1 0.00000 0.00466 0.00000 0.00000 0.07376 + 21 9D-1 0.00000 0.00000 0.00466 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.01725 0.00000 0.00000 + 23 9D-2 0.00000 -0.01725 0.00000 0.00000 -0.05424 + 24 2 Cl 1S 0.01396 0.00000 0.00000 0.00099 0.00000 + 25 2S -0.05397 0.00000 0.00000 -0.00686 0.00000 + 26 3S 0.08494 0.00000 0.00000 0.00183 0.00000 + 27 4S 0.19329 0.00000 0.00000 0.07044 0.00000 + 28 5S 0.06947 0.00000 0.00000 -0.54442 0.00000 + 29 6PX 0.00000 -0.25322 0.00000 0.00000 0.01059 + 30 6PY 0.00000 0.00000 -0.25322 0.00000 0.00000 + 31 6PZ -0.21221 0.00000 0.00000 -0.02087 0.00000 + 32 7PX 0.00000 0.61799 0.00000 0.00000 -0.02749 + 33 7PY 0.00000 0.00000 0.61799 0.00000 0.00000 + 34 7PZ 0.50381 0.00000 0.00000 0.05031 0.00000 + 35 8PX 0.00000 0.47001 0.00000 0.00000 -0.02742 + 36 8PY 0.00000 0.00000 0.47001 0.00000 0.00000 + 37 8PZ 0.27616 0.00000 0.00000 0.01484 0.00000 + 38 9PX 0.00000 0.04550 0.00000 0.00000 0.12601 + 39 9PY 0.00000 0.00000 0.04550 0.00000 0.00000 + 40 9PZ 0.00059 0.00000 0.00000 0.29775 0.00000 + 41 10D 0 -0.05157 0.00000 0.00000 0.00895 0.00000 + 42 10D+1 0.00000 -0.00135 0.00000 0.00000 0.00889 + 43 10D-1 0.00000 0.00000 -0.00135 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00121 0.00000 0.00000 + 45 10D-2 0.00000 0.00121 0.00000 0.00000 -0.00731 + 46 11D 0 -0.01153 0.00000 0.00000 0.03803 0.00000 + 47 11D+1 0.00000 -0.00588 0.00000 0.00000 0.00789 + 48 11D-1 0.00000 0.00000 -0.00588 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00219 0.00000 0.00000 + 50 11D-2 0.00000 0.00219 0.00000 0.00000 0.01523 + 51 3 H 1S 0.09677 0.00000 -0.16014 0.00553 0.00000 + 52 2S 0.04884 0.00000 -0.18930 -0.69750 0.00000 + 53 3S -0.00142 0.00000 -0.02118 -1.15618 0.00000 + 54 4PX 0.00000 -0.00447 0.00000 0.00000 -0.00421 + 55 4PY -0.00836 0.00000 0.00577 -0.00100 0.00000 + 56 4PZ -0.00574 0.00000 -0.00479 0.00255 0.00000 + 57 5PX 0.00000 0.00761 0.00000 0.00000 0.14516 + 58 5PY -0.00939 0.00000 0.03355 0.13838 0.00000 + 59 5PZ 0.02092 0.00000 -0.01043 -0.05391 0.00000 + 60 4 H 1S 0.09677 -0.13868 0.08007 0.00553 -0.01067 + 61 2S 0.04884 -0.16394 0.09465 -0.69750 0.32915 + 62 3S -0.00142 -0.01834 0.01059 -1.15618 4.28092 + 63 4PX -0.00724 0.00321 -0.00443 -0.00087 0.00348 + 64 4PY 0.00418 -0.00443 -0.00191 0.00050 -0.00444 + 65 4PZ -0.00574 -0.00414 0.00239 0.00255 -0.00392 + 66 5PX -0.00814 0.02706 -0.01123 0.11984 -0.05180 + 67 5PY 0.00470 -0.01123 0.01410 -0.06919 0.11372 + 68 5PZ 0.02092 -0.00903 0.00521 -0.05391 0.00989 + 69 5 H 1S 0.09677 0.13868 0.08007 0.00553 0.01067 + 70 2S 0.04884 0.16394 0.09465 -0.69750 -0.32915 + 71 3S -0.00142 0.01834 0.01059 -1.15618 -4.28092 + 72 4PX 0.00724 0.00321 0.00443 0.00087 0.00348 + 73 4PY 0.00418 0.00443 -0.00191 0.00050 0.00444 + 74 4PZ -0.00574 0.00414 0.00239 0.00255 0.00392 + 75 5PX 0.00814 0.02706 0.01123 -0.11984 -0.05180 + 76 5PY 0.00470 0.01123 0.01410 -0.06919 -0.11372 + 77 5PZ 0.02092 0.00903 0.00521 -0.05391 -0.00989 + 16 17 18 19 20 + (E)--V (A1)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 0.05748 0.07652 0.13836 0.15039 0.15039 + 1 1 C 1S 0.00000 0.01848 -0.02362 0.00000 0.00000 + 2 2S 0.00000 -0.02477 0.08400 0.00000 0.00000 + 3 3S 0.00000 0.06041 -0.05561 0.00000 0.00000 + 4 4S 0.00000 -2.39331 1.49335 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.10097 0.00000 + 6 5PY -0.06971 0.00000 0.00000 0.00000 0.10097 + 7 5PZ 0.00000 -0.06291 0.12124 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -1.47323 0.00000 + 9 6PY -0.29770 0.00000 0.00000 0.00000 -1.47323 + 10 6PZ 0.00000 -0.76664 -0.27463 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -4.89472 0.00000 + 12 7PY -1.79202 0.00000 0.00000 0.00000 -4.89472 + 13 7PZ 0.00000 -2.15471 -1.30637 0.00000 0.00000 + 14 8D 0 0.00000 0.00623 0.00638 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00425 0.00000 + 16 8D-1 -0.00657 0.00000 0.00000 0.00000 0.00425 + 17 8D+2 0.00283 0.00000 0.00000 0.00000 -0.01167 + 18 8D-2 0.00000 0.00000 0.00000 -0.01167 0.00000 + 19 9D 0 0.00000 -0.20370 -0.05351 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.20222 0.00000 + 21 9D-1 0.07376 0.00000 0.00000 0.00000 0.20222 + 22 9D+2 -0.05424 0.00000 0.00000 0.00000 0.30071 + 23 9D-2 0.00000 0.00000 0.00000 0.30071 0.00000 + 24 2 Cl 1S 0.00000 0.01418 -0.00714 0.00000 0.00000 + 25 2S 0.00000 -0.05334 0.00349 0.00000 0.00000 + 26 3S 0.00000 0.09179 -0.08005 0.00000 0.00000 + 27 4S 0.00000 0.23272 0.20409 0.00000 0.00000 + 28 5S 0.00000 3.62060 0.15811 0.00000 0.00000 + 29 6PX 0.00000 0.00000 0.00000 -0.00868 0.00000 + 30 6PY 0.01059 0.00000 0.00000 0.00000 -0.00868 + 31 6PZ 0.00000 0.01772 0.00310 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.02276 0.00000 + 33 7PY -0.02749 0.00000 0.00000 0.00000 0.02276 + 34 7PZ 0.00000 -0.03018 0.00334 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.03217 0.00000 + 36 8PY -0.02742 0.00000 0.00000 0.00000 0.03217 + 37 8PZ 0.00000 -0.53137 -0.32063 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 1.05090 0.00000 + 39 9PY 0.12601 0.00000 0.00000 0.00000 1.05090 + 40 9PZ 0.00000 -1.35792 1.62310 0.00000 0.00000 + 41 10D 0 0.00000 -0.02291 0.06983 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00863 0.00000 + 43 10D-1 0.00889 0.00000 0.00000 0.00000 0.00863 + 44 10D+2 -0.00731 0.00000 0.00000 0.00000 -0.01483 + 45 10D-2 0.00000 0.00000 0.00000 -0.01483 0.00000 + 46 11D 0 0.00000 0.17237 0.01277 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 -0.02446 0.00000 + 48 11D-1 0.00789 0.00000 0.00000 0.00000 -0.02446 + 49 11D+2 0.01523 0.00000 0.00000 0.00000 -0.01770 + 50 11D-2 0.00000 0.00000 0.00000 -0.01770 0.00000 + 51 3 H 1S -0.01233 -0.01344 -0.02870 0.00000 0.10195 + 52 2S 0.38007 -0.30816 -0.07971 0.00000 3.31151 + 53 3S 4.94318 -0.25022 -0.29572 0.00000 5.67995 + 54 4PX 0.00000 0.00000 0.00000 -0.00709 0.00000 + 55 4PY 0.00604 -0.00175 -0.00101 0.00000 -0.02126 + 56 4PZ -0.00452 -0.00230 -0.00429 0.00000 0.00708 + 57 5PX 0.00000 0.00000 0.00000 0.09991 0.00000 + 58 5PY -0.11746 0.10176 -0.01745 0.00000 -0.61858 + 59 5PZ 0.01142 -0.00691 0.21556 0.00000 0.28057 + 60 4 H 1S 0.00616 -0.01344 -0.02870 0.08829 -0.05098 + 61 2S -0.19003 -0.30816 -0.07971 2.86785 -1.65575 + 62 3S -2.47159 -0.25022 -0.29572 4.91898 -2.83997 + 63 4PX -0.00444 -0.00151 -0.00087 -0.01771 0.00614 + 64 4PY -0.00165 0.00087 0.00050 0.00614 -0.01063 + 65 4PZ 0.00226 -0.00230 -0.00429 0.00613 -0.00354 + 66 5PX 0.11372 0.08813 -0.01511 -0.43896 0.31112 + 67 5PY 0.07951 -0.05088 0.00873 0.31112 -0.07971 + 68 5PZ -0.00571 -0.00691 0.21556 0.24298 -0.14029 + 69 5 H 1S 0.00616 -0.01344 -0.02870 -0.08829 -0.05098 + 70 2S -0.19003 -0.30816 -0.07971 -2.86785 -1.65575 + 71 3S -2.47159 -0.25022 -0.29572 -4.91898 -2.83997 + 72 4PX 0.00444 0.00151 0.00087 -0.01771 -0.00614 + 73 4PY -0.00165 0.00087 0.00050 -0.00614 -0.01063 + 74 4PZ 0.00226 -0.00230 -0.00429 -0.00613 -0.00354 + 75 5PX -0.11372 -0.08813 0.01511 -0.43896 -0.31112 + 76 5PY 0.07951 -0.05088 0.00873 -0.31112 -0.07971 + 77 5PZ -0.00571 -0.00691 0.21556 -0.24298 -0.14029 + 21 22 23 24 25 + (A1)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 0.15927 0.16784 0.16784 0.23168 0.26807 + 1 1 C 1S 0.05692 0.00000 0.00000 -0.03426 0.00000 + 2 2S -0.28324 0.00000 0.00000 0.04681 0.00000 + 3 3S 1.98155 0.00000 0.00000 1.52855 0.00000 + 4 4S 10.12257 0.00000 0.00000 0.61057 0.00000 + 5 5PX 0.00000 -0.00647 0.00000 0.00000 0.26655 + 6 5PY 0.00000 0.00000 -0.00647 0.00000 0.00000 + 7 5PZ -0.04065 0.00000 0.00000 0.38951 0.00000 + 8 6PX 0.00000 0.59265 0.00000 0.00000 0.57254 + 9 6PY 0.00000 0.00000 0.59265 0.00000 0.00000 + 10 6PZ -0.82764 0.00000 0.00000 -0.93395 0.00000 + 11 7PX 0.00000 -0.12684 0.00000 0.00000 -1.12161 + 12 7PY 0.00000 0.00000 -0.12684 0.00000 0.00000 + 13 7PZ 0.03553 0.00000 0.00000 -1.45402 0.00000 + 14 8D 0 -0.00788 0.00000 0.00000 -0.04844 0.00000 + 15 8D+1 0.00000 -0.00345 0.00000 0.00000 -0.00354 + 16 8D-1 0.00000 0.00000 -0.00345 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00394 0.00000 0.00000 + 18 8D-2 0.00000 0.00394 0.00000 0.00000 0.05040 + 19 9D 0 -0.20375 0.00000 0.00000 -0.50280 0.00000 + 20 9D+1 0.00000 -0.08173 0.00000 0.00000 0.29317 + 21 9D-1 0.00000 0.00000 -0.08173 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.16712 0.00000 0.00000 + 23 9D-2 0.00000 -0.16712 0.00000 0.00000 -0.53292 + 24 2 Cl 1S -0.00079 0.00000 0.00000 -0.02533 0.00000 + 25 2S -0.02123 0.00000 0.00000 0.06916 0.00000 + 26 3S -0.04081 0.00000 0.00000 -0.20270 0.00000 + 27 4S 0.29811 0.00000 0.00000 -0.19611 0.00000 + 28 5S -2.17399 0.00000 0.00000 3.11961 0.00000 + 29 6PX 0.00000 0.06348 0.00000 0.00000 0.00833 + 30 6PY 0.00000 0.00000 0.06348 0.00000 0.00000 + 31 6PZ 0.05985 0.00000 0.00000 -0.12903 0.00000 + 32 7PX 0.00000 -0.13236 0.00000 0.00000 -0.01524 + 33 7PY 0.00000 0.00000 -0.13236 0.00000 0.00000 + 34 7PZ -0.14776 0.00000 0.00000 0.33958 0.00000 + 35 8PX 0.00000 -0.48683 0.00000 0.00000 -0.17800 + 36 8PY 0.00000 0.00000 -0.48683 0.00000 0.00000 + 37 8PZ -0.37985 0.00000 0.00000 -0.27602 0.00000 + 38 9PX 0.00000 1.71808 0.00000 0.00000 0.12994 + 39 9PY 0.00000 0.00000 1.71808 0.00000 0.00000 + 40 9PZ 1.07861 0.00000 0.00000 -0.97920 0.00000 + 41 10D 0 -0.04614 0.00000 0.00000 0.04580 0.00000 + 42 10D+1 0.00000 0.03181 0.00000 0.00000 -0.03506 + 43 10D-1 0.00000 0.00000 0.03181 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00468 0.00000 0.00000 + 45 10D-2 0.00000 0.00468 0.00000 0.00000 0.01542 + 46 11D 0 0.01796 0.00000 0.00000 0.39832 0.00000 + 47 11D+1 0.00000 -0.04190 0.00000 0.00000 0.02888 + 48 11D-1 0.00000 0.00000 -0.04190 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 -0.00227 0.00000 0.00000 + 50 11D-2 0.00000 -0.00227 0.00000 0.00000 0.14247 + 51 3 H 1S -0.00236 0.00000 -0.00507 -0.00514 0.00000 + 52 2S -2.03707 0.00000 -1.28150 -1.18797 0.00000 + 53 3S -1.60727 0.00000 -1.32926 -0.55211 0.00000 + 54 4PX 0.00000 -0.00159 0.00000 0.00000 0.00762 + 55 4PY 0.02683 0.00000 -0.00085 0.01193 0.00000 + 56 4PZ -0.00880 0.00000 0.00560 0.02181 0.00000 + 57 5PX 0.00000 0.07866 0.00000 0.00000 0.77806 + 58 5PY 0.44710 0.00000 0.39531 0.41392 0.00000 + 59 5PZ -0.13382 0.00000 -0.20112 0.03261 0.00000 + 60 4 H 1S -0.00236 -0.00439 0.00254 -0.00514 -0.10124 + 61 2S -2.03707 -1.10981 0.64075 -1.18797 -1.27989 + 62 3S -1.60727 -1.15118 0.66463 -0.55211 2.05860 + 63 4PX 0.02324 -0.00104 -0.00032 0.01033 -0.00099 + 64 4PY -0.01342 -0.00032 -0.00141 -0.00597 0.00497 + 65 4PZ -0.00880 0.00485 -0.00280 0.02181 -0.00632 + 66 5PX 0.38720 0.31615 -0.13711 0.35846 -0.03477 + 67 5PY -0.22355 -0.13711 0.15782 -0.20696 0.46928 + 68 5PZ -0.13382 -0.17417 0.10056 0.03261 -0.16880 + 69 5 H 1S -0.00236 0.00439 0.00254 -0.00514 0.10124 + 70 2S -2.03707 1.10981 0.64075 -1.18797 1.27989 + 71 3S -1.60727 1.15118 0.66463 -0.55211 -2.05860 + 72 4PX -0.02324 -0.00104 0.00032 -0.01033 -0.00099 + 73 4PY -0.01342 0.00032 -0.00141 -0.00597 -0.00497 + 74 4PZ -0.00880 -0.00485 -0.00280 0.02181 0.00632 + 75 5PX -0.38720 0.31615 0.13711 -0.35846 -0.03477 + 76 5PY -0.22355 0.13711 0.15782 -0.20696 -0.46928 + 77 5PZ -0.13382 0.17417 0.10056 0.03261 0.16880 + 26 27 28 29 30 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.26807 0.29964 0.35393 0.35393 0.38148 + 1 1 C 1S 0.00000 0.01208 0.00000 0.00000 -0.10058 + 2 2S 0.00000 0.07011 0.00000 0.00000 0.14200 + 3 3S 0.00000 -0.49722 0.00000 0.00000 1.69744 + 4 4S 0.00000 -5.03275 0.00000 0.00000 8.02315 + 5 5PX 0.00000 0.00000 0.09773 0.00000 0.00000 + 6 5PY 0.26655 0.00000 0.00000 0.09773 0.00000 + 7 5PZ 0.00000 -0.16899 0.00000 0.00000 0.08979 + 8 6PX 0.00000 0.00000 0.81137 0.00000 0.00000 + 9 6PY 0.57254 0.00000 0.00000 0.81137 0.00000 + 10 6PZ 0.00000 -2.13244 0.00000 0.00000 0.32070 + 11 7PX 0.00000 0.00000 1.64036 0.00000 0.00000 + 12 7PY -1.12161 0.00000 0.00000 1.64036 0.00000 + 13 7PZ 0.00000 -2.10928 0.00000 0.00000 0.97648 + 14 8D 0 0.00000 -0.02219 0.00000 0.00000 0.02809 + 15 8D+1 0.00000 0.00000 0.06728 0.00000 0.00000 + 16 8D-1 -0.00354 0.00000 0.00000 0.06728 0.00000 + 17 8D+2 0.05040 0.00000 0.00000 -0.04058 0.00000 + 18 8D-2 0.00000 0.00000 -0.04058 0.00000 0.00000 + 19 9D 0 0.00000 -0.59555 0.00000 0.00000 -0.24948 + 20 9D+1 0.00000 0.00000 -0.83032 0.00000 0.00000 + 21 9D-1 0.29317 0.00000 0.00000 -0.83032 0.00000 + 22 9D+2 -0.53292 0.00000 0.00000 0.61823 0.00000 + 23 9D-2 0.00000 0.00000 0.61823 0.00000 0.00000 + 24 2 Cl 1S 0.00000 -0.01652 0.00000 0.00000 -0.00437 + 25 2S 0.00000 0.05211 0.00000 0.00000 0.02523 + 26 3S 0.00000 -0.12227 0.00000 0.00000 -0.01634 + 27 4S 0.00000 -0.38776 0.00000 0.00000 -0.11684 + 28 5S 0.00000 7.70881 0.00000 0.00000 -2.91205 + 29 6PX 0.00000 0.00000 0.03062 0.00000 0.00000 + 30 6PY 0.00833 0.00000 0.00000 0.03062 0.00000 + 31 6PZ 0.00000 0.05856 0.00000 0.00000 -0.04626 + 32 7PX 0.00000 0.00000 -0.08755 0.00000 0.00000 + 33 7PY -0.01524 0.00000 0.00000 -0.08755 0.00000 + 34 7PZ 0.00000 -0.08381 0.00000 0.00000 0.09619 + 35 8PX 0.00000 0.00000 0.11484 0.00000 0.00000 + 36 8PY -0.17800 0.00000 0.00000 0.11484 0.00000 + 37 8PZ 0.00000 -1.83253 0.00000 0.00000 0.49093 + 38 9PX 0.00000 0.00000 -0.57552 0.00000 0.00000 + 39 9PY 0.12994 0.00000 0.00000 -0.57552 0.00000 + 40 9PZ 0.00000 -1.83097 0.00000 0.00000 0.11898 + 41 10D 0 0.00000 -0.09910 0.00000 0.00000 0.05153 + 42 10D+1 0.00000 0.00000 -0.07261 0.00000 0.00000 + 43 10D-1 -0.03506 0.00000 0.00000 -0.07261 0.00000 + 44 10D+2 0.01542 0.00000 0.00000 -0.02707 0.00000 + 45 10D-2 0.00000 0.00000 -0.02707 0.00000 0.00000 + 46 11D 0 0.00000 0.39415 0.00000 0.00000 0.15258 + 47 11D+1 0.00000 0.00000 -0.32524 0.00000 0.00000 + 48 11D-1 0.02888 0.00000 0.00000 -0.32524 0.00000 + 49 11D+2 0.14247 0.00000 0.00000 -0.12462 0.00000 + 50 11D-2 0.00000 0.00000 -0.12462 0.00000 0.00000 + 51 3 H 1S -0.11690 -0.02508 0.00000 -0.06576 -0.09713 + 52 2S -1.47789 -0.70065 0.00000 -1.22093 -2.29841 + 53 3S 2.37707 0.00585 0.00000 -1.28488 -0.73182 + 54 4PX 0.00000 0.00000 -0.00788 0.00000 0.00000 + 55 4PY -0.00386 0.00095 0.00000 0.00940 0.01447 + 56 4PZ -0.00729 0.01493 0.00000 -0.00077 0.00359 + 57 5PX 0.00000 0.00000 -0.94572 0.00000 0.00000 + 58 5PY -0.30571 0.02835 0.00000 0.47236 -0.31720 + 59 5PZ -0.19491 -0.01312 0.00000 1.32970 -0.41156 + 60 4 H 1S 0.05845 -0.02508 -0.05695 0.03288 -0.09713 + 61 2S 0.73895 -0.70065 -1.05735 0.61046 -2.29841 + 62 3S -1.18854 0.00585 -1.11274 0.64244 -0.73182 + 63 4PX 0.00497 0.00083 0.00508 -0.00748 0.01253 + 64 4PY 0.00475 -0.00048 -0.00748 -0.00356 -0.00724 + 65 4PZ 0.00365 0.01493 -0.00066 0.00038 0.00359 + 66 5PX 0.46928 0.02455 0.11784 -0.61405 -0.27470 + 67 5PY 0.50712 -0.01418 -0.61405 -0.59120 0.15860 + 68 5PZ 0.09746 -0.01312 1.15155 -0.66485 -0.41156 + 69 5 H 1S 0.05845 -0.02508 0.05695 0.03288 -0.09713 + 70 2S 0.73895 -0.70065 1.05735 0.61046 -2.29841 + 71 3S -1.18854 0.00585 1.11274 0.64244 -0.73182 + 72 4PX -0.00497 -0.00083 0.00508 0.00748 -0.01253 + 73 4PY 0.00475 -0.00048 0.00748 -0.00356 -0.00724 + 74 4PZ 0.00365 0.01493 0.00066 0.00038 0.00359 + 75 5PX -0.46928 -0.02455 0.11784 0.61405 0.27470 + 76 5PY 0.50712 -0.01418 0.61405 -0.59120 0.15860 + 77 5PZ 0.09746 -0.01312 -1.15155 -0.66485 -0.41156 + 31 32 33 34 35 + (E)--V (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 0.44074 0.44074 0.46558 0.48261 0.48261 + 1 1 C 1S 0.00000 0.00000 -0.02771 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.03699 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.68441 0.00000 0.00000 + 4 4S 0.00000 0.00000 8.14661 0.00000 0.00000 + 5 5PX 0.00000 -0.12934 0.00000 0.02761 0.00000 + 6 5PY -0.12934 0.00000 0.00000 0.00000 0.02761 + 7 5PZ 0.00000 0.00000 -0.23903 0.00000 0.00000 + 8 6PX 0.00000 -4.69811 0.00000 1.82000 0.00000 + 9 6PY -4.69811 0.00000 0.00000 0.00000 1.82000 + 10 6PZ 0.00000 0.00000 -2.26301 0.00000 0.00000 + 11 7PX 0.00000 -3.64463 0.00000 0.32410 0.00000 + 12 7PY -3.64463 0.00000 0.00000 0.00000 0.32410 + 13 7PZ 0.00000 0.00000 -0.45553 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.04584 0.00000 0.00000 + 15 8D+1 0.00000 0.03296 0.00000 -0.01363 0.00000 + 16 8D-1 0.03296 0.00000 0.00000 0.00000 -0.01363 + 17 8D+2 0.06357 0.00000 0.00000 0.00000 -0.03940 + 18 8D-2 0.00000 0.06357 0.00000 -0.03940 0.00000 + 19 9D 0 0.00000 0.00000 -0.32342 0.00000 0.00000 + 20 9D+1 0.00000 0.61744 0.00000 0.33955 0.00000 + 21 9D-1 0.61744 0.00000 0.00000 0.00000 0.33955 + 22 9D+2 0.88700 0.00000 0.00000 0.00000 0.68640 + 23 9D-2 0.00000 0.88700 0.00000 0.68640 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00500 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.12577 0.00000 0.00000 + 26 3S 0.00000 0.00000 -0.11952 0.00000 0.00000 + 27 4S 0.00000 0.00000 1.82413 0.00000 0.00000 + 28 5S 0.00000 0.00000 -3.94217 0.00000 0.00000 + 29 6PX 0.00000 0.02671 0.00000 0.00410 0.00000 + 30 6PY 0.02671 0.00000 0.00000 0.00000 0.00410 + 31 6PZ 0.00000 0.00000 -0.02787 0.00000 0.00000 + 32 7PX 0.00000 -0.07436 0.00000 -0.00485 0.00000 + 33 7PY -0.07436 0.00000 0.00000 0.00000 -0.00485 + 34 7PZ 0.00000 0.00000 0.08518 0.00000 0.00000 + 35 8PX 0.00000 -0.08967 0.00000 -0.21615 0.00000 + 36 8PY -0.08967 0.00000 0.00000 0.00000 -0.21615 + 37 8PZ 0.00000 0.00000 -0.58434 0.00000 0.00000 + 38 9PX 0.00000 0.68055 0.00000 0.05202 0.00000 + 39 9PY 0.68055 0.00000 0.00000 0.00000 0.05202 + 40 9PZ 0.00000 0.00000 1.82339 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 -0.04608 0.00000 0.00000 + 42 10D+1 0.00000 -0.05772 0.00000 -0.04556 0.00000 + 43 10D-1 -0.05772 0.00000 0.00000 0.00000 -0.04556 + 44 10D+2 0.00190 0.00000 0.00000 0.00000 0.12311 + 45 10D-2 0.00000 0.00190 0.00000 0.12311 0.00000 + 46 11D 0 0.00000 0.00000 -0.12188 0.00000 0.00000 + 47 11D+1 0.00000 -0.18168 0.00000 -0.07131 0.00000 + 48 11D-1 -0.18168 0.00000 0.00000 0.00000 -0.07131 + 49 11D+2 0.00594 0.00000 0.00000 0.00000 0.60525 + 50 11D-2 0.00000 0.00594 0.00000 0.60525 0.00000 + 51 3 H 1S -0.07399 0.00000 -0.00090 0.00000 -0.03299 + 52 2S 8.14125 0.00000 -1.80529 0.00000 -1.81995 + 53 3S 3.15572 0.00000 -0.76620 0.00000 -0.50382 + 54 4PX 0.00000 0.00904 0.00000 -0.00369 0.00000 + 55 4PY -0.03067 0.00000 0.00915 0.00000 0.01951 + 56 4PZ 0.00892 0.00000 -0.01663 0.00000 -0.00542 + 57 5PX 0.00000 0.76001 0.00000 -0.83132 0.00000 + 58 5PY -1.66159 0.00000 0.07801 0.00000 1.14336 + 59 5PZ 0.88847 0.00000 1.05931 0.00000 -0.62720 + 60 4 H 1S 0.03700 -0.06408 -0.00090 -0.02857 0.01649 + 61 2S -4.07063 7.05053 -1.80529 -1.57613 0.90998 + 62 3S -1.57786 2.73294 -0.76620 -0.43632 0.25191 + 63 4PX 0.01720 -0.02074 0.00792 0.01371 -0.01005 + 64 4PY -0.00089 0.01720 -0.00457 -0.01005 0.00211 + 65 4PZ -0.00446 0.00773 -0.01663 -0.00470 0.00271 + 66 5PX 1.04858 -1.05619 0.06756 0.64969 -0.85506 + 67 5PY 0.15461 1.04858 -0.03901 -0.85506 -0.33765 + 68 5PZ -0.44423 0.76943 1.05931 -0.54317 0.31360 + 69 5 H 1S 0.03700 0.06408 -0.00090 0.02857 0.01649 + 70 2S -4.07063 -7.05053 -1.80529 1.57613 0.90998 + 71 3S -1.57786 -2.73294 -0.76620 0.43632 0.25191 + 72 4PX -0.01720 -0.02074 -0.00792 0.01371 0.01005 + 73 4PY -0.00089 -0.01720 -0.00457 0.01005 0.00211 + 74 4PZ -0.00446 -0.00773 -0.01663 0.00470 0.00271 + 75 5PX -1.04858 -1.05619 -0.06756 0.64969 0.85506 + 76 5PY 0.15461 -1.04858 -0.03901 0.85506 -0.33765 + 77 5PZ -0.44423 -0.76943 1.05931 0.54317 0.31360 + 36 37 38 39 40 + (A2)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.50309 0.55243 0.57735 0.57735 0.64293 + 1 1 C 1S 0.00000 -0.12805 0.00000 0.00000 -0.02033 + 2 2S 0.00000 -0.10745 0.00000 0.00000 -0.06960 + 3 3S 0.00000 10.53158 0.00000 0.00000 4.30291 + 4 4S 0.00000 5.45611 0.00000 0.00000 1.34601 + 5 5PX 0.00000 0.00000 0.08901 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.08901 0.00000 + 7 5PZ 0.00000 -0.13367 0.00000 0.00000 0.00824 + 8 6PX 0.00000 0.00000 -2.61676 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -2.61676 0.00000 + 10 6PZ 0.00000 -2.79759 0.00000 0.00000 -0.56757 + 11 7PX 0.00000 0.00000 0.39488 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.39488 0.00000 + 13 7PZ 0.00000 -0.52627 0.00000 0.00000 -0.18226 + 14 8D 0 0.00000 -0.01705 0.00000 0.00000 0.04298 + 15 8D+1 0.00000 0.00000 0.00997 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00997 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00790 0.00000 + 18 8D-2 0.00000 0.00000 0.00790 0.00000 0.00000 + 19 9D 0 0.00000 0.11780 0.00000 0.00000 -2.98767 + 20 9D+1 0.00000 0.00000 1.24903 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 1.24903 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.66091 0.00000 + 23 9D-2 0.00000 0.00000 0.66091 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00612 0.00000 0.00000 0.00449 + 25 2S 0.00000 -0.03505 0.00000 0.00000 -0.10877 + 26 3S 0.00000 0.02426 0.00000 0.00000 -0.09742 + 27 4S 0.00000 0.23727 0.00000 0.00000 2.19899 + 28 5S 0.00000 0.61905 0.00000 0.00000 1.93866 + 29 6PX 0.00000 0.00000 0.00392 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00392 0.00000 + 31 6PZ 0.00000 0.04033 0.00000 0.00000 0.00046 + 32 7PX 0.00000 0.00000 0.01642 0.00000 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.01642 0.00000 + 34 7PZ 0.00000 -0.09441 0.00000 0.00000 0.01974 + 35 8PX 0.00000 0.00000 -0.56867 0.00000 0.00000 + 36 8PY 0.00000 0.00000 0.00000 -0.56867 0.00000 + 37 8PZ 0.00000 -0.66978 0.00000 0.00000 -2.07060 + 38 9PX 0.00000 0.00000 0.32027 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.32027 0.00000 + 40 9PZ 0.00000 -0.12438 0.00000 0.00000 -0.39826 + 41 10D 0 0.00000 0.00566 0.00000 0.00000 -0.05650 + 42 10D+1 0.00000 0.00000 -0.13811 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 -0.13811 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 -0.04074 0.00000 + 45 10D-2 0.00000 0.00000 -0.04074 0.00000 0.00000 + 46 11D 0 0.00000 0.27038 0.00000 0.00000 0.10430 + 47 11D+1 0.00000 0.00000 -0.27121 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 -0.27121 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 -0.33051 0.00000 + 50 11D-2 0.00000 0.00000 -0.33051 0.00000 0.00000 + 51 3 H 1S 0.00000 -0.03811 0.00000 -0.09482 0.06083 + 52 2S 0.00000 -4.74093 0.00000 6.98958 -3.01401 + 53 3S 0.00000 -0.86721 0.00000 -0.86950 -0.26907 + 54 4PX -0.02959 0.00000 0.03121 0.00000 0.00000 + 55 4PY 0.00000 0.00275 0.00000 0.00734 -0.00374 + 56 4PZ 0.00000 0.00038 0.00000 0.03032 0.01361 + 57 5PX 1.33834 0.00000 -0.96824 0.00000 0.00000 + 58 5PY 0.00000 2.07653 0.00000 -3.15902 0.30251 + 59 5PZ 0.00000 -0.38120 0.00000 -0.75274 -1.68452 + 60 4 H 1S 0.00000 -0.03811 -0.08211 0.04741 0.06083 + 61 2S 0.00000 -4.74093 6.05315 -3.49479 -3.01401 + 62 3S 0.00000 -0.86721 -0.75301 0.43475 -0.26907 + 63 4PX 0.01480 0.00238 0.01331 0.01033 -0.00324 + 64 4PY 0.02563 -0.00138 0.01033 0.02524 0.00187 + 65 4PZ 0.00000 0.00038 0.02626 -0.01516 0.01361 + 66 5PX -0.66917 1.79833 -2.61132 0.94863 0.26198 + 67 5PY -1.15904 -1.03827 0.94863 -1.51594 -0.15126 + 68 5PZ 0.00000 -0.38120 -0.65189 0.37637 -1.68452 + 69 5 H 1S 0.00000 -0.03811 0.08211 0.04741 0.06083 + 70 2S 0.00000 -4.74093 -6.05315 -3.49479 -3.01401 + 71 3S 0.00000 -0.86721 0.75301 0.43475 -0.26907 + 72 4PX 0.01480 -0.00238 0.01331 -0.01033 0.00324 + 73 4PY -0.02563 -0.00138 -0.01033 0.02524 0.00187 + 74 4PZ 0.00000 0.00038 -0.02626 -0.01516 0.01361 + 75 5PX -0.66917 -1.79833 -2.61132 -0.94863 -0.26198 + 76 5PY 1.15904 -1.03827 -0.94863 -1.51594 -0.15126 + 77 5PZ 0.00000 -0.38120 0.65189 0.37637 -1.68452 + 41 42 43 44 45 + (E)--V (E)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.65803 0.65803 0.66774 0.66774 0.71718 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.08544 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.02378 + 3 3S 0.00000 0.00000 0.00000 0.00000 -2.53437 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.55900 + 5 5PX 0.19293 0.00000 0.00000 -0.28514 0.00000 + 6 5PY 0.00000 0.19293 -0.28514 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.20165 + 8 6PX -4.51916 0.00000 0.00000 -5.04136 0.00000 + 9 6PY 0.00000 -4.51916 -5.04136 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -4.51982 + 11 7PX 0.78063 0.00000 0.00000 -0.99361 0.00000 + 12 7PY 0.00000 0.78063 -0.99361 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.17008 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.03394 + 15 8D+1 0.01170 0.00000 0.00000 -0.01012 0.00000 + 16 8D-1 0.00000 0.01170 -0.01012 0.00000 0.00000 + 17 8D+2 0.00000 -0.01246 -0.02649 0.00000 0.00000 + 18 8D-2 -0.01246 0.00000 0.00000 -0.02649 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.91713 + 20 9D+1 -0.72239 0.00000 0.00000 -0.00407 0.00000 + 21 9D-1 0.00000 -0.72239 -0.00407 0.00000 0.00000 + 22 9D+2 0.00000 2.85512 -0.91066 0.00000 0.00000 + 23 9D-2 2.85512 0.00000 0.00000 -0.91066 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.01539 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.18558 + 26 3S 0.00000 0.00000 0.00000 0.00000 -0.07049 + 27 4S 0.00000 0.00000 0.00000 0.00000 2.72491 + 28 5S 0.00000 0.00000 0.00000 0.00000 4.92545 + 29 6PX 0.06306 0.00000 0.00000 0.00375 0.00000 + 30 6PY 0.00000 0.06306 0.00375 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.12731 + 32 7PX -0.22816 0.00000 0.00000 -0.01289 0.00000 + 33 7PY 0.00000 -0.22816 -0.01289 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 -0.37183 + 35 8PX 0.33996 0.00000 0.00000 0.08431 0.00000 + 36 8PY 0.00000 0.33996 0.08431 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 -3.32431 + 38 9PX -0.70100 0.00000 0.00000 0.03180 0.00000 + 39 9PY 0.00000 -0.70100 0.03180 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 -1.24980 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.04933 + 42 10D+1 0.10367 0.00000 0.00000 -0.02040 0.00000 + 43 10D-1 0.00000 0.10367 -0.02040 0.00000 0.00000 + 44 10D+2 0.00000 0.04001 0.04584 0.00000 0.00000 + 45 10D-2 0.04001 0.00000 0.00000 0.04584 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 1.95428 + 47 11D+1 0.45457 0.00000 0.00000 -0.25642 0.00000 + 48 11D-1 0.00000 0.45457 -0.25642 0.00000 0.00000 + 49 11D+2 0.00000 0.04795 0.71464 0.00000 0.00000 + 50 11D-2 0.04795 0.00000 0.00000 0.71464 0.00000 + 51 3 H 1S 0.00000 -0.01052 0.19342 0.00000 -0.01008 + 52 2S 0.00000 11.73797 8.04571 0.00000 -1.28065 + 53 3S 0.00000 -0.67013 1.47464 0.00000 -0.16046 + 54 4PX 0.03449 0.00000 0.00000 -0.01530 0.00000 + 55 4PY 0.00000 -0.00361 0.03748 0.00000 -0.00361 + 56 4PZ 0.00000 0.01068 -0.01373 0.00000 -0.00432 + 57 5PX -2.50445 0.00000 0.00000 0.63970 0.00000 + 58 5PY 0.00000 -4.20707 -3.85849 0.00000 -0.00488 + 59 5PZ 0.00000 2.24918 1.37502 0.00000 0.05655 + 60 4 H 1S -0.00911 0.00526 -0.09671 0.16751 -0.01008 + 61 2S 10.16538 -5.86898 -4.02285 6.96779 -1.28065 + 62 3S -0.58035 0.33506 -0.73732 1.27708 -0.16046 + 63 4PX 0.00591 0.01650 -0.02285 0.02428 -0.00312 + 64 4PY 0.01650 0.02496 -0.00210 -0.02285 0.00180 + 65 4PZ 0.00925 -0.00534 0.00687 -0.01189 -0.00432 + 66 5PX -3.78142 0.73726 1.94777 -2.73394 -0.00423 + 67 5PY 0.73726 -2.93011 -0.48485 1.94777 0.00244 + 68 5PZ 1.94785 -1.12459 -0.68751 1.19080 0.05655 + 69 5 H 1S 0.00911 0.00526 -0.09671 -0.16751 -0.01008 + 70 2S -10.16538 -5.86898 -4.02285 -6.96779 -1.28065 + 71 3S 0.58035 0.33506 -0.73732 -1.27708 -0.16046 + 72 4PX 0.00591 -0.01650 0.02285 0.02428 0.00312 + 73 4PY -0.01650 0.02496 -0.00210 0.02285 0.00180 + 74 4PZ -0.00925 -0.00534 0.00687 0.01189 -0.00432 + 75 5PX -3.78142 -0.73726 -1.94777 -2.73394 0.00423 + 76 5PY -0.73726 -2.93011 -0.48485 -1.94777 0.00244 + 77 5PZ -1.94785 -1.12459 -0.68751 -1.19080 0.05655 + 46 47 48 49 50 + (E)--V (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 0.79263 0.79263 0.97235 1.00049 1.00049 + 1 1 C 1S 0.00000 0.00000 -0.04708 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.01013 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.63291 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.23434 0.00000 0.00000 + 5 5PX 0.00000 0.00425 0.00000 0.00000 -0.75877 + 6 5PY 0.00425 0.00000 0.00000 -0.75877 0.00000 + 7 5PZ 0.00000 0.00000 -0.64178 0.00000 0.00000 + 8 6PX 0.00000 -1.53818 0.00000 0.00000 3.55636 + 9 6PY -1.53818 0.00000 0.00000 3.55636 0.00000 + 10 6PZ 0.00000 0.00000 5.81163 0.00000 0.00000 + 11 7PX 0.00000 -0.92281 0.00000 0.00000 1.03953 + 12 7PY -0.92281 0.00000 0.00000 1.03953 0.00000 + 13 7PZ 0.00000 0.00000 1.29602 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.20358 0.00000 0.00000 + 15 8D+1 0.00000 -0.05213 0.00000 0.00000 -0.23565 + 16 8D-1 -0.05213 0.00000 0.00000 -0.23565 0.00000 + 17 8D+2 -0.03000 0.00000 0.00000 -0.27791 0.00000 + 18 8D-2 0.00000 -0.03000 0.00000 0.00000 -0.27791 + 19 9D 0 0.00000 0.00000 0.77790 0.00000 0.00000 + 20 9D+1 0.00000 3.51398 0.00000 0.00000 0.50481 + 21 9D-1 3.51398 0.00000 0.00000 0.50481 0.00000 + 22 9D+2 -1.15411 0.00000 0.00000 1.49011 0.00000 + 23 9D-2 0.00000 -1.15411 0.00000 0.00000 1.49011 + 24 2 Cl 1S 0.00000 0.00000 -0.02849 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.11426 0.00000 0.00000 + 26 3S 0.00000 0.00000 -0.20424 0.00000 0.00000 + 27 4S 0.00000 0.00000 -1.86522 0.00000 0.00000 + 28 5S 0.00000 0.00000 -4.74900 0.00000 0.00000 + 29 6PX 0.00000 0.14067 0.00000 0.00000 -0.07162 + 30 6PY 0.14067 0.00000 0.00000 -0.07162 0.00000 + 31 6PZ 0.00000 0.00000 0.17911 0.00000 0.00000 + 32 7PX 0.00000 -0.48727 0.00000 0.00000 0.32511 + 33 7PY -0.48727 0.00000 0.00000 0.32511 0.00000 + 34 7PZ 0.00000 0.00000 -0.83461 0.00000 0.00000 + 35 8PX 0.00000 -1.00344 0.00000 0.00000 -0.99161 + 36 8PY -1.00344 0.00000 0.00000 -0.99161 0.00000 + 37 8PZ 0.00000 0.00000 4.34885 0.00000 0.00000 + 38 9PX 0.00000 -0.21074 0.00000 0.00000 -0.14898 + 39 9PY -0.21074 0.00000 0.00000 -0.14898 0.00000 + 40 9PZ 0.00000 0.00000 0.59637 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 -0.09540 0.00000 0.00000 + 42 10D+1 0.00000 -0.03069 0.00000 0.00000 0.04605 + 43 10D-1 -0.03069 0.00000 0.00000 0.04605 0.00000 + 44 10D+2 -0.03886 0.00000 0.00000 -0.09593 0.00000 + 45 10D-2 0.00000 -0.03886 0.00000 0.00000 -0.09593 + 46 11D 0 0.00000 0.00000 -1.07391 0.00000 0.00000 + 47 11D+1 0.00000 1.43245 0.00000 0.00000 0.41338 + 48 11D-1 1.43245 0.00000 0.00000 0.41338 0.00000 + 49 11D+2 0.02657 0.00000 0.00000 -0.34180 0.00000 + 50 11D-2 0.00000 0.02657 0.00000 0.00000 -0.34180 + 51 3 H 1S 0.06553 0.00000 -0.21067 0.35988 0.00000 + 52 2S 3.77553 0.00000 2.42566 -2.00357 0.00000 + 53 3S 1.13594 0.00000 0.30001 -0.67528 0.00000 + 54 4PX 0.00000 -0.00517 0.00000 0.00000 -0.05617 + 55 4PY 0.03106 0.00000 -0.11846 0.27441 0.00000 + 56 4PZ -0.00342 0.00000 -0.03412 -0.14129 0.00000 + 57 5PX 0.00000 1.23915 0.00000 0.00000 -1.49905 + 58 5PY -1.74430 0.00000 -0.60132 0.24209 0.00000 + 59 5PZ -1.40165 0.00000 -0.25805 -0.36085 0.00000 + 60 4 H 1S -0.03277 0.05675 -0.21067 -0.17994 0.31167 + 61 2S -1.88776 3.26970 2.42566 1.00178 -1.73514 + 62 3S -0.56797 0.98375 0.30001 0.33764 -0.58481 + 63 4PX -0.01569 0.02200 -0.10259 -0.14314 0.19177 + 64 4PY 0.00389 -0.01569 0.05923 0.02648 -0.14314 + 65 4PZ 0.00171 -0.00296 -0.03412 0.07064 -0.12236 + 66 5PX 1.29187 -0.99844 -0.52076 -0.75393 -0.19320 + 67 5PY 0.49329 1.29187 0.30066 -1.06377 -0.75393 + 68 5PZ 0.70083 -1.21387 -0.25805 0.18042 -0.31250 + 69 5 H 1S -0.03277 -0.05675 -0.21067 -0.17994 -0.31167 + 70 2S -1.88776 -3.26970 2.42566 1.00178 1.73514 + 71 3S -0.56797 -0.98375 0.30001 0.33764 0.58481 + 72 4PX 0.01569 0.02200 0.10259 0.14314 0.19177 + 73 4PY 0.00389 0.01569 0.05923 0.02648 0.14314 + 74 4PZ 0.00171 0.00296 -0.03412 0.07064 0.12236 + 75 5PX -1.29187 -0.99844 0.52076 0.75393 -0.19320 + 76 5PY 0.49329 -1.29187 0.30066 -1.06377 0.75393 + 77 5PZ 0.70083 1.21387 -0.25805 0.18042 0.31250 + 51 52 53 54 55 + (E)--V (E)--V (A1)--V (A1)--V (E)--V + Eigenvalues -- 1.07462 1.07462 1.08836 1.30132 1.32461 + 1 1 C 1S 0.00000 0.00000 0.02050 0.01967 0.00000 + 2 2S 0.00000 0.00000 -0.62609 -0.14410 0.00000 + 3 3S 0.00000 0.00000 2.23041 -1.93929 0.00000 + 4 4S 0.00000 0.00000 6.67514 -2.77778 0.00000 + 5 5PX 0.00000 0.28451 0.00000 0.00000 0.00000 + 6 5PY 0.28451 0.00000 0.00000 0.00000 0.51951 + 7 5PZ 0.00000 0.00000 0.07585 -0.96304 0.00000 + 8 6PX 0.00000 -4.17845 0.00000 0.00000 0.00000 + 9 6PY -4.17845 0.00000 0.00000 0.00000 -6.14473 + 10 6PZ 0.00000 0.00000 2.04750 3.24739 0.00000 + 11 7PX 0.00000 -1.01288 0.00000 0.00000 0.00000 + 12 7PY -1.01288 0.00000 0.00000 0.00000 -1.68775 + 13 7PZ 0.00000 0.00000 1.00654 0.28478 0.00000 + 14 8D 0 0.00000 0.00000 -0.18090 -0.35546 0.00000 + 15 8D+1 0.00000 0.07563 0.00000 0.00000 0.00000 + 16 8D-1 0.07563 0.00000 0.00000 0.00000 -0.37849 + 17 8D+2 0.03451 0.00000 0.00000 0.00000 -0.30728 + 18 8D-2 0.00000 0.03451 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 1.31207 0.87667 0.00000 + 20 9D+1 0.00000 2.09021 0.00000 0.00000 0.00000 + 21 9D-1 2.09021 0.00000 0.00000 0.00000 0.83117 + 22 9D+2 -0.00935 0.00000 0.00000 0.00000 1.59662 + 23 9D-2 0.00000 -0.00935 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 -0.00757 0.02192 0.00000 + 25 2S 0.00000 0.00000 0.05158 0.09799 0.00000 + 26 3S 0.00000 0.00000 -0.02779 0.40968 0.00000 + 27 4S 0.00000 0.00000 -1.30564 -2.45294 0.00000 + 28 5S 0.00000 0.00000 -4.98010 2.08670 0.00000 + 29 6PX 0.00000 -0.25812 0.00000 0.00000 0.00000 + 30 6PY -0.25812 0.00000 0.00000 0.00000 0.01009 + 31 6PZ 0.00000 0.00000 0.14828 -0.12483 0.00000 + 32 7PX 0.00000 1.17684 0.00000 0.00000 0.00000 + 33 7PY 1.17684 0.00000 0.00000 0.00000 -0.09421 + 34 7PZ 0.00000 0.00000 -0.65138 0.72471 0.00000 + 35 8PX 0.00000 -2.51932 0.00000 0.00000 0.00000 + 36 8PY -2.51932 0.00000 0.00000 0.00000 0.45921 + 37 8PZ 0.00000 0.00000 2.84003 -0.56494 0.00000 + 38 9PX 0.00000 0.68892 0.00000 0.00000 0.00000 + 39 9PY 0.68892 0.00000 0.00000 0.00000 0.31805 + 40 9PZ 0.00000 0.00000 0.77004 -0.76223 0.00000 + 41 10D 0 0.00000 0.00000 -0.12114 -0.19502 0.00000 + 42 10D+1 0.00000 0.12196 0.00000 0.00000 0.00000 + 43 10D-1 0.12196 0.00000 0.00000 0.00000 0.46834 + 44 10D+2 0.03390 0.00000 0.00000 0.00000 -0.09222 + 45 10D-2 0.00000 0.03390 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.50296 0.85162 0.00000 + 47 11D+1 0.00000 0.90937 0.00000 0.00000 0.00000 + 48 11D-1 0.90937 0.00000 0.00000 0.00000 -0.87951 + 49 11D+2 0.12094 0.00000 0.00000 0.00000 -0.10855 + 50 11D-2 0.00000 0.12094 0.00000 0.00000 0.00000 + 51 3 H 1S -0.03312 0.00000 0.70247 0.22100 0.88529 + 52 2S 8.66774 0.00000 -1.10323 1.09846 7.01240 + 53 3S 0.45572 0.00000 -0.41941 0.21799 1.32576 + 54 4PX 0.00000 0.00446 0.00000 0.00000 0.00000 + 55 4PY -0.06301 0.00000 0.17790 0.00391 -0.04639 + 56 4PZ 0.04087 0.00000 -0.02152 0.07609 -0.05395 + 57 5PX 0.00000 0.35910 0.00000 0.00000 0.00000 + 58 5PY -3.15510 0.00000 -0.15698 -0.20038 -1.33263 + 59 5PZ 0.21884 0.00000 0.25055 -0.76016 0.46478 + 60 4 H 1S 0.01656 -0.02869 0.70247 0.22100 -0.44265 + 61 2S -4.33387 7.50649 -1.10323 1.09846 -3.50620 + 62 3S -0.22786 0.39467 -0.41941 0.21799 -0.66288 + 63 4PX 0.02921 -0.04614 0.15406 0.00339 -0.01695 + 64 4PY -0.01241 0.02921 -0.08895 -0.00196 -0.07575 + 65 4PZ -0.02043 0.03539 -0.02152 0.07609 0.02698 + 66 5PX 1.52170 -2.27655 -0.13595 -0.17354 0.71035 + 67 5PY -0.51945 1.52170 0.07849 0.10019 -0.10227 + 68 5PZ -0.10942 0.18952 0.25055 -0.76016 -0.23239 + 69 5 H 1S 0.01656 0.02869 0.70247 0.22100 -0.44265 + 70 2S -4.33387 -7.50649 -1.10323 1.09846 -3.50620 + 71 3S -0.22786 -0.39467 -0.41941 0.21799 -0.66288 + 72 4PX -0.02921 -0.04614 -0.15406 -0.00339 0.01695 + 73 4PY -0.01241 -0.02921 -0.08895 -0.00196 -0.07575 + 74 4PZ -0.02043 -0.03539 -0.02152 0.07609 0.02698 + 75 5PX -1.52170 -2.27655 0.13595 0.17354 -0.71035 + 76 5PY -0.51945 -1.52170 0.07849 0.10019 -0.10227 + 77 5PZ -0.10942 -0.18952 0.25055 -0.76016 -0.23239 + 56 57 58 59 60 + (E)--V (A1)--V (E)--V (E)--V (E)--V + Eigenvalues -- 1.32461 1.43082 1.44954 1.44954 1.50905 + 1 1 C 1S 0.00000 -0.01928 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.46699 0.00000 0.00000 0.00000 + 3 3S 0.00000 -2.21664 0.00000 0.00000 0.00000 + 4 4S 0.00000 -2.42426 0.00000 0.00000 0.00000 + 5 5PX -0.51951 0.00000 0.00000 -0.03121 0.00000 + 6 5PY 0.00000 0.00000 -0.03121 0.00000 0.21610 + 7 5PZ 0.00000 0.36382 0.00000 0.00000 0.00000 + 8 6PX 6.14473 0.00000 0.00000 0.08738 0.00000 + 9 6PY 0.00000 0.00000 0.08738 0.00000 -3.37356 + 10 6PZ 0.00000 -2.19600 0.00000 0.00000 0.00000 + 11 7PX 1.68775 0.00000 0.00000 0.25814 0.00000 + 12 7PY 0.00000 0.00000 0.25814 0.00000 -0.47281 + 13 7PZ 0.00000 -0.47000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.24196 0.00000 0.00000 0.00000 + 15 8D+1 0.37849 0.00000 0.00000 -0.01600 0.00000 + 16 8D-1 0.00000 0.00000 -0.01600 0.00000 0.20067 + 17 8D+2 0.00000 0.00000 -0.07135 0.00000 -0.30428 + 18 8D-2 0.30728 0.00000 0.00000 -0.07135 0.00000 + 19 9D 0 0.00000 -0.22283 0.00000 0.00000 0.00000 + 20 9D+1 -0.83117 0.00000 0.00000 0.39192 0.00000 + 21 9D-1 0.00000 0.00000 0.39192 0.00000 0.16853 + 22 9D+2 0.00000 0.00000 0.61564 0.00000 1.63079 + 23 9D-2 -1.59662 0.00000 0.00000 0.61564 0.00000 + 24 2 Cl 1S 0.00000 0.02332 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.00371 0.00000 0.00000 0.00000 + 26 3S 0.00000 0.29729 0.00000 0.00000 0.00000 + 27 4S 0.00000 0.38925 0.00000 0.00000 0.00000 + 28 5S 0.00000 2.89445 0.00000 0.00000 0.00000 + 29 6PX -0.01009 0.00000 0.00000 0.00012 0.00000 + 30 6PY 0.00000 0.00000 0.00012 0.00000 -0.03301 + 31 6PZ 0.00000 0.04415 0.00000 0.00000 0.00000 + 32 7PX 0.09421 0.00000 0.00000 0.00123 0.00000 + 33 7PY 0.00000 0.00000 0.00123 0.00000 0.17246 + 34 7PZ 0.00000 -0.16114 0.00000 0.00000 0.00000 + 35 8PX -0.45921 0.00000 0.00000 -0.12522 0.00000 + 36 8PY 0.00000 0.00000 -0.12522 0.00000 -0.31687 + 37 8PZ 0.00000 -1.25416 0.00000 0.00000 0.00000 + 38 9PX -0.31805 0.00000 0.00000 -0.03327 0.00000 + 39 9PY 0.00000 0.00000 -0.03327 0.00000 -0.17695 + 40 9PZ 0.00000 -0.86787 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 -1.07114 0.00000 0.00000 0.00000 + 42 10D+1 -0.46834 0.00000 0.00000 -0.15935 0.00000 + 43 10D-1 0.00000 0.00000 -0.15935 0.00000 -1.10966 + 44 10D+2 0.00000 0.00000 1.23041 0.00000 -0.21891 + 45 10D-2 0.09222 0.00000 0.00000 1.23041 0.00000 + 46 11D 0 0.00000 1.25679 0.00000 0.00000 0.00000 + 47 11D+1 0.87951 0.00000 0.00000 0.17794 0.00000 + 48 11D-1 0.00000 0.00000 0.17794 0.00000 1.08787 + 49 11D+2 0.00000 0.00000 -1.03352 0.00000 0.10226 + 50 11D-2 0.10855 0.00000 0.00000 -1.03352 0.00000 + 51 3 H 1S 0.00000 -0.19519 0.29825 0.00000 0.40694 + 52 2S 0.00000 0.24266 -0.13431 0.00000 6.31542 + 53 3S 0.00000 0.07980 -0.39984 0.00000 0.39279 + 54 4PX 0.08554 0.00000 0.00000 -0.04042 0.00000 + 55 4PY 0.00000 -0.05123 0.01995 0.00000 -0.06018 + 56 4PZ 0.00000 0.08855 -0.01714 0.00000 -0.09774 + 57 5PX -0.30785 0.00000 0.00000 -0.17019 0.00000 + 58 5PY 0.00000 0.04563 0.18357 0.00000 -1.65060 + 59 5PZ 0.00000 0.18427 -0.29648 0.00000 1.17531 + 60 4 H 1S -0.76669 -0.19519 -0.14913 0.25830 -0.20347 + 61 2S -6.07291 0.24266 0.06716 -0.11632 -3.15771 + 62 3S -1.14814 0.07980 0.19992 -0.34628 -0.19640 + 63 4PX 0.05618 -0.04436 -0.02614 0.00486 -0.03882 + 64 4PY 0.01695 0.02561 -0.02532 -0.02614 -0.12741 + 65 4PZ 0.04672 0.08855 0.00857 -0.01484 0.04887 + 66 5PX 0.92251 0.03952 -0.15318 0.09513 0.48782 + 67 5PY -0.71035 -0.02282 -0.08175 -0.15318 -0.80567 + 68 5PZ -0.40251 0.18427 0.14824 -0.25676 -0.58766 + 69 5 H 1S 0.76669 -0.19519 -0.14913 -0.25830 -0.20347 + 70 2S 6.07291 0.24266 0.06716 0.11632 -3.15771 + 71 3S 1.14814 0.07980 0.19992 0.34628 -0.19640 + 72 4PX 0.05618 0.04436 0.02614 0.00486 0.03882 + 73 4PY -0.01695 0.02561 -0.02532 0.02614 -0.12741 + 74 4PZ -0.04672 0.08855 0.00857 0.01484 0.04887 + 75 5PX 0.92251 -0.03952 0.15318 0.09513 -0.48782 + 76 5PY 0.71035 -0.02282 -0.08175 0.15318 -0.80567 + 77 5PZ 0.40251 0.18427 0.14824 0.25676 -0.58766 + 61 62 63 64 65 + (E)--V (A1)--V (E)--V (E)--V (A2)--V + Eigenvalues -- 1.50905 1.73561 1.76338 1.76338 1.84756 + 1 1 C 1S 0.00000 -0.07029 0.00000 0.00000 0.00000 + 2 2S 0.00000 -1.10333 0.00000 0.00000 0.00000 + 3 3S 0.00000 6.71482 0.00000 0.00000 0.00000 + 4 4S 0.00000 3.97579 0.00000 0.00000 0.00000 + 5 5PX 0.21610 0.00000 0.08827 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.08827 0.00000 + 7 5PZ 0.00000 0.00603 0.00000 0.00000 0.00000 + 8 6PX -3.37356 0.00000 -1.78102 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -1.78102 0.00000 + 10 6PZ 0.00000 -5.41714 0.00000 0.00000 0.00000 + 11 7PX -0.47281 0.00000 -0.59399 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.59399 0.00000 + 13 7PZ 0.00000 -0.47476 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.06927 0.00000 0.00000 0.00000 + 15 8D+1 0.20067 0.00000 -0.71814 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.71814 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.57057 0.00000 + 18 8D-2 -0.30428 0.00000 0.57057 0.00000 0.00000 + 19 9D 0 0.00000 -1.70649 0.00000 0.00000 0.00000 + 20 9D+1 0.16853 0.00000 2.82492 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 2.82492 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -1.93531 0.00000 + 23 9D-2 1.63079 0.00000 -1.93531 0.00000 0.00000 + 24 2 Cl 1S 0.00000 -0.11733 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.59176 0.00000 0.00000 0.00000 + 26 3S 0.00000 -2.34076 0.00000 0.00000 0.00000 + 27 4S 0.00000 5.94195 0.00000 0.00000 0.00000 + 28 5S 0.00000 1.00087 0.00000 0.00000 0.00000 + 29 6PX -0.03301 0.00000 -0.03526 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.00000 -0.03526 0.00000 + 31 6PZ 0.00000 -0.11177 0.00000 0.00000 0.00000 + 32 7PX 0.17246 0.00000 0.18925 0.00000 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.18925 0.00000 + 34 7PZ 0.00000 0.63456 0.00000 0.00000 0.00000 + 35 8PX -0.31687 0.00000 -1.35594 0.00000 0.00000 + 36 8PY 0.00000 0.00000 0.00000 -1.35594 0.00000 + 37 8PZ 0.00000 -4.15013 0.00000 0.00000 0.00000 + 38 9PX -0.17695 0.00000 0.06269 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.06269 0.00000 + 40 9PZ 0.00000 -0.01708 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 -0.53655 0.00000 0.00000 0.00000 + 42 10D+1 -1.10966 0.00000 -0.39236 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 -0.39236 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 -0.01011 0.00000 + 45 10D-2 -0.21891 0.00000 -0.01011 0.00000 0.00000 + 46 11D 0 0.00000 1.76142 0.00000 0.00000 0.00000 + 47 11D+1 1.08787 0.00000 0.97974 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.97974 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.20056 0.00000 + 50 11D-2 0.10226 0.00000 0.20056 0.00000 0.00000 + 51 3 H 1S 0.00000 -0.19746 0.00000 -0.02262 0.00000 + 52 2S 0.00000 -4.58276 0.00000 2.72664 0.00000 + 53 3S 0.00000 -0.53148 0.00000 0.62881 0.00000 + 54 4PX -0.14982 0.00000 0.24028 0.00000 0.66747 + 55 4PY 0.00000 0.03377 0.00000 -0.13725 0.00000 + 56 4PZ 0.00000 -0.22344 0.00000 -0.41694 0.00000 + 57 5PX -0.52402 0.00000 1.43822 0.00000 -0.57228 + 58 5PY 0.00000 1.21697 0.00000 -1.40049 0.00000 + 59 5PZ 0.00000 -0.38925 0.00000 -0.76054 0.00000 + 60 4 H 1S 0.35242 -0.19746 -0.01959 0.01131 0.00000 + 61 2S 5.46932 -4.58276 2.36134 -1.36332 0.00000 + 62 3S 0.34017 -0.53148 0.54456 -0.31440 0.00000 + 63 4PX -0.08259 0.02925 -0.04287 0.16348 -0.33373 + 64 4PY -0.03882 -0.01689 0.16348 0.14589 -0.57804 + 65 4PZ -0.08464 -0.22344 -0.36108 0.20847 0.00000 + 66 5PX -1.36896 1.05393 -0.69081 1.22919 0.28614 + 67 5PY 0.48782 -0.60848 1.22919 0.72854 0.49561 + 68 5PZ 1.01785 -0.38925 -0.65864 0.38027 0.00000 + 69 5 H 1S -0.35242 -0.19746 0.01959 0.01131 0.00000 + 70 2S -5.46932 -4.58276 -2.36134 -1.36332 0.00000 + 71 3S -0.34017 -0.53148 -0.54456 -0.31440 0.00000 + 72 4PX -0.08259 -0.02925 -0.04287 -0.16348 -0.33373 + 73 4PY 0.03882 -0.01689 -0.16348 0.14589 0.57804 + 74 4PZ 0.08464 -0.22344 0.36108 0.20847 0.00000 + 75 5PX -1.36896 -1.05393 -0.69081 -1.22919 0.28614 + 76 5PY -0.48782 -0.60848 -1.22919 0.72854 -0.49561 + 77 5PZ -1.01785 -0.38925 0.65864 0.38027 0.00000 + 66 67 68 69 70 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 2.04212 2.04459 2.04459 2.19794 2.19794 + 1 1 C 1S -0.25452 0.00000 0.00000 0.00000 0.00000 + 2 2S -2.74389 0.00000 0.00000 0.00000 0.00000 + 3 3S 17.29203 0.00000 0.00000 0.00000 0.00000 + 4 4S 5.49061 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.07520 0.00000 0.00000 0.65282 + 6 5PY 0.00000 0.00000 0.07520 0.65282 0.00000 + 7 5PZ 0.05333 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -4.03391 0.00000 0.00000 -5.91999 + 9 6PY 0.00000 0.00000 -4.03391 -5.91999 0.00000 + 10 6PZ -1.37135 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.06225 0.00000 0.00000 -0.65032 + 12 7PY 0.00000 0.00000 -0.06225 -0.65032 0.00000 + 13 7PZ 0.07104 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.28006 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.33463 0.00000 0.00000 0.62174 + 16 8D-1 0.00000 0.00000 -0.33463 0.62174 0.00000 + 17 8D+2 0.00000 0.00000 -0.04288 0.51340 0.00000 + 18 8D-2 0.00000 -0.04288 0.00000 0.00000 0.51340 + 19 9D 0 -0.13642 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.52114 0.00000 0.00000 0.15079 + 21 9D-1 0.00000 0.00000 0.52114 0.15079 0.00000 + 22 9D+2 0.00000 0.00000 0.77908 0.84929 0.00000 + 23 9D-2 0.00000 0.77908 0.00000 0.00000 0.84929 + 24 2 Cl 1S 0.03203 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.17959 0.00000 0.00000 0.00000 0.00000 + 26 3S 0.66191 0.00000 0.00000 0.00000 0.00000 + 27 4S -1.44242 0.00000 0.00000 0.00000 0.00000 + 28 5S -1.60877 0.00000 0.00000 0.00000 0.00000 + 29 6PX 0.00000 -0.01627 0.00000 0.00000 0.00685 + 30 6PY 0.00000 0.00000 -0.01627 0.00685 0.00000 + 31 6PZ 0.03762 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.04024 0.00000 0.00000 -0.02330 + 33 7PY 0.00000 0.00000 0.04024 -0.02330 0.00000 + 34 7PZ -0.20837 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.14171 0.00000 0.00000 0.24266 + 36 8PY 0.00000 0.00000 0.14171 0.24266 0.00000 + 37 8PZ 1.48913 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.01868 0.00000 0.00000 0.01849 + 39 9PY 0.00000 0.00000 0.01868 0.01849 0.00000 + 40 9PZ 0.28473 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.18343 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 -0.24958 0.00000 0.00000 0.10807 + 43 10D-1 0.00000 0.00000 -0.24958 0.10807 0.00000 + 44 10D+2 0.00000 0.00000 -0.05181 -0.04265 0.00000 + 45 10D-2 0.00000 -0.05181 0.00000 0.00000 -0.04265 + 46 11D 0 -0.81999 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 -0.07217 0.00000 0.00000 -0.22620 + 48 11D-1 0.00000 0.00000 -0.07217 -0.22620 0.00000 + 49 11D+2 0.00000 0.00000 0.03683 0.01892 0.00000 + 50 11D-2 0.00000 0.03683 0.00000 0.00000 0.01892 + 51 3 H 1S -0.80358 0.00000 0.56536 1.04893 0.00000 + 52 2S -5.18816 0.00000 5.75848 7.46648 0.00000 + 53 3S -0.56713 0.00000 -0.19463 0.63583 0.00000 + 54 4PX 0.00000 0.62689 0.00000 0.00000 0.00663 + 55 4PY 0.10758 0.00000 0.32723 0.47852 0.00000 + 56 4PZ 0.21062 0.00000 0.67051 -0.34467 0.00000 + 57 5PX 0.00000 -0.37028 0.00000 0.00000 0.08229 + 58 5PY 1.69247 0.00000 -1.91690 -2.49638 0.00000 + 59 5PZ -0.58933 0.00000 0.12995 1.14036 0.00000 + 60 4 H 1S -0.80358 0.48962 -0.28268 -0.52446 0.90840 + 61 2S -5.18816 4.98699 -2.87924 -3.73324 6.46616 + 62 3S -0.56713 -0.16856 0.09732 -0.31791 0.55064 + 63 4PX 0.09317 0.40214 0.12976 -0.20433 0.36055 + 64 4PY -0.05379 0.12976 0.55197 0.12460 -0.20433 + 65 4PZ 0.21062 0.58068 -0.33526 0.17233 -0.29849 + 66 5PX 1.46572 -1.53024 0.66971 1.11660 -1.85171 + 67 5PY -0.84624 0.66971 -0.75693 -0.56238 1.11660 + 68 5PZ -0.58933 0.11254 -0.06498 -0.57018 0.98758 + 69 5 H 1S -0.80358 -0.48962 -0.28268 -0.52446 -0.90840 + 70 2S -5.18816 -4.98699 -2.87924 -3.73324 -6.46616 + 71 3S -0.56713 0.16856 0.09732 -0.31791 -0.55064 + 72 4PX -0.09317 0.40214 -0.12976 0.20433 0.36055 + 73 4PY -0.05379 -0.12976 0.55197 0.12460 0.20433 + 74 4PZ 0.21062 -0.58068 -0.33526 0.17233 0.29849 + 75 5PX -1.46572 -1.53024 -0.66971 -1.11660 -1.85171 + 76 5PY -0.84624 -0.66971 -0.75693 -0.56238 -1.11660 + 77 5PZ -0.58933 -0.11254 -0.06498 -0.57018 -0.98758 + 71 72 73 74 75 + (A1)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 2.23221 2.40117 2.50005 2.50005 2.81793 + 1 1 C 1S 0.09587 0.12644 0.00000 0.00000 -0.05446 + 2 2S 0.55760 1.05155 0.00000 0.00000 1.20479 + 3 3S -3.52780 -4.30145 0.00000 0.00000 2.81013 + 4 4S -1.28923 -1.21908 0.00000 0.00000 2.31735 + 5 5PX 0.00000 0.00000 0.00000 -0.26846 0.00000 + 6 5PY 0.00000 0.00000 -0.26846 0.00000 0.00000 + 7 5PZ 0.26778 -0.03316 0.00000 0.00000 -0.54736 + 8 6PX 0.00000 0.00000 0.00000 -1.36430 0.00000 + 9 6PY 0.00000 0.00000 -1.36430 0.00000 0.00000 + 10 6PZ -4.51204 -8.19528 0.00000 0.00000 -1.16456 + 11 7PX 0.00000 0.00000 0.00000 0.11497 0.00000 + 12 7PY 0.00000 0.00000 0.11497 0.00000 0.00000 + 13 7PZ -0.50297 -0.79776 0.00000 0.00000 0.02515 + 14 8D 0 -1.25828 0.02780 0.00000 0.00000 -0.85081 + 15 8D+1 0.00000 0.00000 0.00000 0.75020 0.00000 + 16 8D-1 0.00000 0.00000 0.75020 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.70712 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.70712 0.00000 + 19 9D 0 -0.46726 -2.53975 0.00000 0.00000 0.18010 + 20 9D+1 0.00000 0.00000 0.00000 0.39681 0.00000 + 21 9D-1 0.00000 0.00000 0.39681 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.02468 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -0.02468 0.00000 + 24 2 Cl 1S -0.05274 -0.11544 0.00000 0.00000 0.00293 + 25 2S -0.47314 -0.81893 0.00000 0.00000 -0.03151 + 26 3S -1.33660 -2.63301 0.00000 0.00000 -0.00122 + 27 4S 4.60925 8.92409 0.00000 0.00000 0.28383 + 28 5S 1.41509 3.80576 0.00000 0.00000 -0.97714 + 29 6PX 0.00000 0.00000 0.00000 0.00428 0.00000 + 30 6PY 0.00000 0.00000 0.00428 0.00000 0.00000 + 31 6PZ 0.09292 0.00481 0.00000 0.00000 0.04488 + 32 7PX 0.00000 0.00000 0.00000 0.01678 0.00000 + 33 7PY 0.00000 0.00000 0.01678 0.00000 0.00000 + 34 7PZ -0.29815 0.14073 0.00000 0.00000 -0.21070 + 35 8PX 0.00000 0.00000 0.00000 -0.29480 0.00000 + 36 8PY 0.00000 0.00000 -0.29480 0.00000 0.00000 + 37 8PZ -3.00631 -6.42085 0.00000 0.00000 0.12208 + 38 9PX 0.00000 0.00000 0.00000 -0.03954 0.00000 + 39 9PY 0.00000 0.00000 -0.03954 0.00000 0.00000 + 40 9PZ 0.02094 -0.52956 0.00000 0.00000 0.26418 + 41 10D 0 0.58959 0.10876 0.00000 0.00000 0.18567 + 42 10D+1 0.00000 0.00000 0.00000 0.12372 0.00000 + 43 10D-1 0.00000 0.00000 0.12372 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 -0.01400 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 -0.01400 0.00000 + 46 11D 0 0.74058 1.91382 0.00000 0.00000 -0.09767 + 47 11D+1 0.00000 0.00000 0.00000 0.16210 0.00000 + 48 11D-1 0.00000 0.00000 0.16210 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.12946 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.12946 0.00000 + 51 3 H 1S -0.14474 -0.04243 0.14219 0.00000 -0.82532 + 52 2S 0.02260 -1.79682 2.21542 0.00000 -1.20983 + 53 3S 0.04023 -0.08006 -0.22121 0.00000 -0.18352 + 54 4PX 0.00000 0.00000 0.00000 0.93811 0.00000 + 55 4PY -0.27003 0.18118 -0.38321 0.00000 0.92431 + 56 4PZ -0.16217 0.67911 -0.54719 0.00000 -0.36284 + 57 5PX 0.00000 0.00000 0.00000 -0.10901 0.00000 + 58 5PY 0.26307 0.29852 -0.71158 0.00000 0.13791 + 59 5PZ 0.54549 -0.07740 0.29317 0.00000 0.25325 + 60 4 H 1S -0.14474 -0.04243 -0.07110 0.12314 -0.82532 + 61 2S 0.02260 -1.79682 -1.10771 1.91861 -1.20983 + 62 3S 0.04023 -0.08006 0.11060 -0.19157 -0.18352 + 63 4PX -0.23385 0.15690 0.57215 -0.05288 0.80047 + 64 4PY 0.13502 -0.09059 0.60778 0.57215 -0.46215 + 65 4PZ -0.16217 0.67911 0.27359 -0.47388 -0.36284 + 66 5PX 0.22782 0.25853 0.26092 -0.56094 0.11943 + 67 5PY -0.13153 -0.14926 -0.25965 0.26092 -0.06896 + 68 5PZ 0.54549 -0.07740 -0.14659 0.25389 0.25325 + 69 5 H 1S -0.14474 -0.04243 -0.07110 -0.12314 -0.82532 + 70 2S 0.02260 -1.79682 -1.10771 -1.91861 -1.20983 + 71 3S 0.04023 -0.08006 0.11060 0.19157 -0.18352 + 72 4PX 0.23385 -0.15690 -0.57215 -0.05288 -0.80047 + 73 4PY 0.13502 -0.09059 0.60778 -0.57215 -0.46215 + 74 4PZ -0.16217 0.67911 0.27359 0.47388 -0.36284 + 75 5PX -0.22782 -0.25853 -0.26092 -0.56094 -0.11943 + 76 5PY -0.13153 -0.14926 -0.25965 -0.26092 -0.06896 + 77 5PZ 0.54549 -0.07740 -0.14659 -0.25389 0.25325 + 76 77 + (E)--V (E)--V + Eigenvalues -- 2.89436 2.89436 + 1 1 C 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4S 0.00000 0.00000 + 5 5PX 1.20772 0.00000 + 6 5PY 0.00000 1.20772 + 7 5PZ 0.00000 0.00000 + 8 6PX 3.23421 0.00000 + 9 6PY 0.00000 3.23421 + 10 6PZ 0.00000 0.00000 + 11 7PX 0.65264 0.00000 + 12 7PY 0.00000 0.65264 + 13 7PZ 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 + 15 8D+1 -0.79629 0.00000 + 16 8D-1 0.00000 -0.79629 + 17 8D+2 0.00000 -1.46198 + 18 8D-2 -1.46198 0.00000 + 19 9D 0 0.00000 0.00000 + 20 9D+1 0.10250 0.00000 + 21 9D-1 0.00000 0.10250 + 22 9D+2 0.00000 0.24036 + 23 9D-2 0.24036 0.00000 + 24 2 Cl 1S 0.00000 0.00000 + 25 2S 0.00000 0.00000 + 26 3S 0.00000 0.00000 + 27 4S 0.00000 0.00000 + 28 5S 0.00000 0.00000 + 29 6PX -0.00318 0.00000 + 30 6PY 0.00000 -0.00318 + 31 6PZ 0.00000 0.00000 + 32 7PX 0.02234 0.00000 + 33 7PY 0.00000 0.02234 + 34 7PZ 0.00000 0.00000 + 35 8PX -0.36799 0.00000 + 36 8PY 0.00000 -0.36799 + 37 8PZ 0.00000 0.00000 + 38 9PX -0.16013 0.00000 + 39 9PY 0.00000 -0.16013 + 40 9PZ 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 + 42 10D+1 -0.03391 0.00000 + 43 10D-1 0.00000 -0.03391 + 44 10D+2 0.00000 0.07605 + 45 10D-2 0.07605 0.00000 + 46 11D 0 0.00000 0.00000 + 47 11D+1 0.25558 0.00000 + 48 11D-1 0.00000 0.25558 + 49 11D+2 0.00000 -0.09801 + 50 11D-2 -0.09801 0.00000 + 51 3 H 1S 0.00000 -1.81238 + 52 2S 0.00000 -2.32227 + 53 3S 0.00000 -0.38186 + 54 4PX 0.16684 0.00000 + 55 4PY 0.00000 1.26962 + 56 4PZ 0.00000 -0.46539 + 57 5PX -0.69444 0.00000 + 58 5PY 0.00000 0.33846 + 59 5PZ 0.00000 -0.32096 + 60 4 H 1S -1.56957 0.90619 + 61 2S -2.01114 1.16113 + 62 3S -0.33070 0.19093 + 63 4PX 0.99393 -0.47752 + 64 4PY -0.47752 0.44254 + 65 4PZ -0.40304 0.23269 + 66 5PX 0.08024 -0.44726 + 67 5PY -0.44726 -0.43621 + 68 5PZ -0.27796 0.16048 + 69 5 H 1S 1.56957 0.90619 + 70 2S 2.01114 1.16113 + 71 3S 0.33070 0.19093 + 72 4PX 0.99393 0.47752 + 73 4PY 0.47752 0.44254 + 74 4PZ 0.40304 0.23269 + 75 5PX 0.08024 0.44726 + 76 5PY 0.44726 -0.43621 + 77 5PZ 0.27796 0.16048 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03019 + 2 2S -0.05123 0.14699 + 3 3S -0.07090 0.08385 0.06374 + 4 4S -0.01510 0.01003 0.00716 0.00145 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.20133 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00710 -0.01768 0.03139 0.00344 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.06962 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00781 0.01066 0.03409 0.00214 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00371 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00340 0.00535 0.00559 0.00051 0.00000 + 14 8D 0 -0.00143 0.00143 0.00581 0.00085 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00490 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01116 + 19 9D 0 -0.00161 0.00310 0.00293 -0.00015 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00270 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00984 + 24 2 Cl 1S -0.00014 0.00005 -0.00148 0.00349 0.00000 + 25 2S 0.00071 -0.00153 0.00636 -0.01446 0.00000 + 26 3S 0.00029 -0.00425 -0.00612 0.01015 0.00000 + 27 4S 0.00983 -0.01602 -0.02528 0.01110 0.00000 + 28 5S 0.01200 -0.01585 -0.01731 -0.00105 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00427 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.01114 0.02094 0.03681 0.00370 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.01237 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.02476 -0.04606 -0.08662 -0.00654 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.02268 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00771 -0.01811 -0.04346 -0.00376 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00779 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ -0.00217 0.00313 0.00181 0.00031 0.00000 + 41 10D 0 -0.00528 0.01021 0.01218 0.00128 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01004 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00039 + 46 11D 0 -0.00134 0.00398 0.00372 0.00057 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00181 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00217 + 51 3 H 1S -0.03664 0.07739 0.03297 0.00410 0.00000 + 52 2S 0.00193 0.01390 0.00149 -0.00035 0.00000 + 53 3S 0.00061 0.00061 0.00045 -0.00003 0.00000 + 54 4PX 0.00000 0.00000 0.00000 0.00000 0.00598 + 55 4PY 0.00494 -0.00994 -0.00475 -0.00059 0.00000 + 56 4PZ -0.00140 0.00262 0.00223 0.00028 0.00000 + 57 5PX 0.00000 0.00000 0.00000 0.00000 -0.00492 + 58 5PY -0.00055 -0.00382 -0.00092 -0.00001 0.00000 + 59 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00000 + 60 4 H 1S -0.03664 0.07739 0.03297 0.00410 0.14544 + 61 2S 0.00193 0.01390 0.00149 -0.00035 0.08565 + 62 3S 0.00061 0.00061 0.00045 -0.00003 0.01124 + 63 4PX 0.00428 -0.00861 -0.00411 -0.00051 -0.00520 + 64 4PY -0.00247 0.00497 0.00237 0.00030 0.00645 + 65 4PZ -0.00140 0.00262 0.00223 0.00028 0.00380 + 66 5PX -0.00047 -0.00330 -0.00080 -0.00001 -0.01189 + 67 5PY 0.00027 0.00191 0.00046 0.00000 0.00402 + 68 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00176 + 69 5 H 1S -0.03664 0.07739 0.03297 0.00410 -0.14544 + 70 2S 0.00193 0.01390 0.00149 -0.00035 -0.08565 + 71 3S 0.00061 0.00061 0.00045 -0.00003 -0.01124 + 72 4PX -0.00428 0.00861 0.00411 0.00051 -0.00520 + 73 4PY -0.00247 0.00497 0.00237 0.00030 -0.00645 + 74 4PZ -0.00140 0.00262 0.00223 0.00028 -0.00380 + 75 5PX 0.00047 0.00330 0.00080 0.00001 -0.01189 + 76 5PY 0.00027 0.00191 0.00046 0.00000 -0.00402 + 77 5PZ 0.00288 -0.00271 -0.00422 -0.00054 -0.00176 + 6 7 8 9 10 + 6 5PY 0.20133 + 7 5PZ 0.00000 0.12988 + 8 6PX 0.00000 0.00000 0.02513 + 9 6PY 0.06962 0.00000 0.00000 0.02513 + 10 6PZ 0.00000 0.07861 0.00000 0.00000 0.05594 + 11 7PX 0.00000 0.00000 -0.00116 0.00000 0.00000 + 12 7PY -0.00371 0.00000 0.00000 -0.00116 0.00000 + 13 7PZ 0.00000 0.00645 0.00000 0.00000 0.00528 + 14 8D 0 0.00000 0.01570 0.00000 0.00000 0.00949 + 15 8D+1 0.00000 0.00000 -0.00093 0.00000 0.00000 + 16 8D-1 -0.00490 0.00000 0.00000 -0.00093 0.00000 + 17 8D+2 -0.01116 0.00000 0.00000 -0.00377 0.00000 + 18 8D-2 0.00000 0.00000 -0.00377 0.00000 0.00000 + 19 9D 0 0.00000 0.00153 0.00000 0.00000 0.00287 + 20 9D+1 0.00000 0.00000 0.00116 0.00000 0.00000 + 21 9D-1 0.00270 0.00000 0.00000 0.00116 0.00000 + 22 9D+2 0.00984 0.00000 0.00000 0.00307 0.00000 + 23 9D-2 0.00000 0.00000 0.00307 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00465 0.00000 0.00000 -0.00756 + 25 2S 0.00000 -0.01606 0.00000 0.00000 0.03422 + 26 3S 0.00000 0.02733 0.00000 0.00000 -0.01572 + 27 4S 0.00000 0.00106 0.00000 0.00000 -0.04331 + 28 5S 0.00000 -0.01923 0.00000 0.00000 -0.01738 + 29 6PX 0.00000 0.00000 -0.00574 0.00000 0.00000 + 30 6PY 0.00427 0.00000 0.00000 -0.00574 0.00000 + 31 6PZ 0.00000 0.07030 0.00000 0.00000 0.04941 + 32 7PX 0.00000 0.00000 0.01670 0.00000 0.00000 + 33 7PY -0.01237 0.00000 0.00000 0.01670 0.00000 + 34 7PZ 0.00000 -0.16712 0.00000 0.00000 -0.12155 + 35 8PX 0.00000 0.00000 0.00777 0.00000 0.00000 + 36 8PY -0.02268 0.00000 0.00000 0.00777 0.00000 + 37 8PZ 0.00000 -0.09513 0.00000 0.00000 -0.06576 + 38 9PX 0.00000 0.00000 -0.00133 0.00000 0.00000 + 39 9PY -0.00779 0.00000 0.00000 -0.00133 0.00000 + 40 9PZ 0.00000 -0.00014 0.00000 0.00000 0.00012 + 41 10D 0 0.00000 0.01765 0.00000 0.00000 0.01297 + 42 10D+1 0.00000 0.00000 -0.00378 0.00000 0.00000 + 43 10D-1 -0.01004 0.00000 0.00000 -0.00378 0.00000 + 44 10D+2 -0.00039 0.00000 0.00000 -0.00010 0.00000 + 45 10D-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 46 11D 0 0.00000 0.00437 0.00000 0.00000 0.00292 + 47 11D+1 0.00000 0.00000 -0.00087 0.00000 0.00000 + 48 11D-1 -0.00181 0.00000 0.00000 -0.00087 0.00000 + 49 11D+2 -0.00217 0.00000 0.00000 -0.00073 0.00000 + 50 11D-2 0.00000 0.00000 -0.00073 0.00000 0.00000 + 51 3 H 1S 0.16794 -0.04490 0.00000 0.05694 -0.01662 + 52 2S 0.09890 -0.02237 0.00000 0.03025 -0.01039 + 53 3S 0.01298 0.00010 0.00000 0.00410 0.00038 + 54 4PX 0.00000 0.00000 0.00207 0.00000 0.00000 + 55 4PY -0.00893 0.00419 0.00000 -0.00312 0.00117 + 56 4PZ 0.00439 0.00195 0.00000 0.00147 0.00156 + 57 5PX 0.00000 0.00000 -0.00157 0.00000 0.00000 + 58 5PY -0.01421 0.00440 0.00000 -0.00413 0.00190 + 59 5PZ 0.00204 -0.00780 0.00000 0.00040 -0.00517 + 60 4 H 1S -0.08397 -0.04490 0.04931 -0.02847 -0.01662 + 61 2S -0.04945 -0.02237 0.02620 -0.01513 -0.01039 + 62 3S -0.00649 0.00010 0.00355 -0.00205 0.00038 + 63 4PX 0.00645 0.00363 -0.00182 0.00225 0.00102 + 64 4PY 0.00225 -0.00210 0.00225 0.00077 -0.00059 + 65 4PZ -0.00220 0.00195 0.00127 -0.00073 0.00156 + 66 5PX 0.00402 0.00381 -0.00349 0.00111 0.00165 + 67 5PY -0.00724 -0.00220 0.00111 -0.00221 -0.00095 + 68 5PZ -0.00102 -0.00780 0.00034 -0.00020 -0.00517 + 69 5 H 1S -0.08397 -0.04490 -0.04931 -0.02847 -0.01662 + 70 2S -0.04945 -0.02237 -0.02620 -0.01513 -0.01039 + 71 3S -0.00649 0.00010 -0.00355 -0.00205 0.00038 + 72 4PX -0.00645 -0.00363 -0.00182 -0.00225 -0.00102 + 73 4PY 0.00225 -0.00210 -0.00225 0.00077 -0.00059 + 74 4PZ -0.00220 0.00195 -0.00127 -0.00073 0.00156 + 75 5PX -0.00402 -0.00381 -0.00349 -0.00111 -0.00165 + 76 5PY -0.00724 -0.00220 -0.00111 -0.00221 -0.00095 + 77 5PZ -0.00102 -0.00780 -0.00034 -0.00020 -0.00517 + 11 12 13 14 15 + 11 7PX 0.00008 + 12 7PY 0.00000 0.00008 + 13 7PZ 0.00000 0.00000 0.00063 + 14 8D 0 0.00000 0.00000 0.00089 0.00205 + 15 8D+1 0.00018 0.00000 0.00000 0.00000 0.00067 + 16 8D-1 0.00000 0.00018 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00022 0.00000 0.00000 0.00000 + 18 8D-2 0.00022 0.00000 0.00000 0.00000 0.00034 + 19 9D 0 0.00000 0.00000 0.00034 0.00012 0.00000 + 20 9D+1 -0.00002 0.00000 0.00000 0.00000 0.00010 + 21 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00022 0.00000 0.00000 0.00000 + 23 9D-2 -0.00022 0.00000 0.00000 0.00000 -0.00048 + 24 2 Cl 1S 0.00000 0.00000 -0.00041 0.00124 0.00000 + 25 2S 0.00000 0.00000 0.00187 -0.00438 0.00000 + 26 3S 0.00000 0.00000 -0.00169 0.00719 0.00000 + 27 4S 0.00000 0.00000 -0.00443 0.00450 0.00000 + 28 5S 0.00000 0.00000 -0.00204 -0.00244 0.00000 + 29 6PX -0.00070 0.00000 0.00000 0.00000 -0.00624 + 30 6PY 0.00000 -0.00070 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00517 0.00848 0.00000 + 32 7PX 0.00265 0.00000 0.00000 0.00000 0.01551 + 33 7PY 0.00000 0.00265 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.01222 -0.02073 0.00000 + 35 8PX 0.00222 0.00000 0.00000 0.00000 0.01187 + 36 8PY 0.00000 0.00222 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00642 -0.01180 0.00000 + 38 9PX 0.00030 0.00000 0.00000 0.00000 0.00118 + 39 9PY 0.00000 0.00030 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00011 0.00009 0.00000 + 41 10D 0 0.00000 0.00000 0.00146 0.00240 0.00000 + 42 10D+1 0.00015 0.00000 0.00000 0.00000 0.00002 + 43 10D-1 0.00000 0.00015 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 45 10D-2 0.00001 0.00000 0.00000 0.00000 0.00003 + 46 11D 0 0.00000 0.00000 0.00038 0.00067 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00014 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00004 0.00000 0.00000 0.00000 + 50 11D-2 0.00004 0.00000 0.00000 0.00000 0.00007 + 51 3 H 1S 0.00000 -0.00323 0.00085 -0.00365 0.00000 + 52 2S 0.00000 -0.00228 -0.00052 -0.00260 0.00000 + 53 3S 0.00000 -0.00028 0.00005 0.00000 0.00000 + 54 4PX -0.00011 0.00000 0.00000 0.00000 -0.00014 + 55 4PY 0.00000 0.00016 -0.00019 0.00027 0.00000 + 56 4PZ 0.00000 -0.00009 0.00022 0.00031 0.00000 + 57 5PX 0.00011 0.00000 0.00000 0.00000 0.00022 + 58 5PY 0.00000 0.00035 0.00006 0.00048 0.00000 + 59 5PZ 0.00000 -0.00007 -0.00054 -0.00105 0.00000 + 60 4 H 1S -0.00279 0.00161 0.00085 -0.00365 -0.00425 + 61 2S -0.00197 0.00114 -0.00052 -0.00260 -0.00456 + 62 3S -0.00025 0.00014 0.00005 0.00000 -0.00052 + 63 4PX 0.00009 -0.00012 -0.00017 0.00023 0.00011 + 64 4PY -0.00012 -0.00004 0.00010 -0.00014 -0.00015 + 65 4PZ -0.00008 0.00004 0.00022 0.00031 -0.00012 + 66 5PX 0.00029 -0.00011 0.00005 0.00042 0.00074 + 67 5PY -0.00011 0.00017 -0.00003 -0.00024 -0.00030 + 68 5PZ -0.00006 0.00004 -0.00054 -0.00105 -0.00024 + 69 5 H 1S 0.00279 0.00161 0.00085 -0.00365 0.00425 + 70 2S 0.00197 0.00114 -0.00052 -0.00260 0.00456 + 71 3S 0.00025 0.00014 0.00005 0.00000 0.00052 + 72 4PX 0.00009 0.00012 0.00017 -0.00023 0.00011 + 73 4PY 0.00012 -0.00004 0.00010 -0.00014 0.00015 + 74 4PZ 0.00008 0.00004 0.00022 0.00031 0.00012 + 75 5PX 0.00029 0.00011 -0.00005 -0.00042 0.00074 + 76 5PY 0.00011 0.00017 -0.00003 -0.00024 0.00030 + 77 5PZ 0.00006 0.00004 -0.00054 -0.00105 0.00024 + 16 17 18 19 20 + 16 8D-1 0.00067 + 17 8D+2 0.00034 0.00063 + 18 8D-2 0.00000 0.00000 0.00063 + 19 9D 0 0.00000 0.00000 0.00000 0.00051 + 20 9D+1 0.00000 0.00000 -0.00013 0.00000 0.00009 + 21 9D-1 0.00010 -0.00013 0.00000 0.00000 0.00000 + 22 9D+2 -0.00048 -0.00058 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00058 0.00000 0.00006 + 24 2 Cl 1S 0.00000 0.00000 0.00000 -0.00305 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.01306 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00856 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.01191 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00148 0.00000 + 29 6PX 0.00000 0.00000 -0.00102 0.00000 -0.00261 + 30 6PY -0.00624 -0.00102 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00229 0.00000 + 32 7PX 0.00000 0.00000 0.00255 0.00000 0.00445 + 33 7PY 0.01551 0.00255 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.00637 0.00000 + 35 8PX 0.00000 0.00000 0.00265 0.00000 0.00313 + 36 8PY 0.01187 0.00265 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00280 0.00000 + 38 9PX 0.00000 0.00000 0.00055 0.00000 0.00020 + 39 9PY 0.00118 0.00055 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00061 0.00000 + 42 10D+1 0.00000 0.00000 0.00053 0.00000 -0.00020 + 43 10D-1 0.00002 0.00053 0.00000 0.00000 0.00000 + 44 10D+2 0.00003 0.00002 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 47 11D+1 0.00000 0.00000 0.00008 0.00000 -0.00008 + 48 11D-1 -0.00014 0.00008 0.00000 0.00000 0.00000 + 49 11D+2 0.00007 0.00012 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00012 0.00000 -0.00002 + 51 3 H 1S -0.00491 -0.00941 0.00000 0.00110 0.00000 + 52 2S -0.00527 -0.00583 0.00000 0.00043 0.00000 + 53 3S -0.00060 -0.00075 0.00000 0.00008 0.00000 + 54 4PX 0.00000 0.00000 -0.00033 0.00000 0.00008 + 55 4PY 0.00019 0.00049 0.00000 -0.00016 0.00000 + 56 4PZ -0.00014 -0.00025 0.00000 0.00008 0.00000 + 57 5PX 0.00000 0.00000 0.00028 0.00000 -0.00004 + 58 5PY 0.00092 0.00086 0.00000 -0.00010 0.00000 + 59 5PZ -0.00027 -0.00014 0.00000 -0.00015 0.00000 + 60 4 H 1S 0.00245 0.00471 -0.00815 0.00110 0.00173 + 61 2S 0.00263 0.00292 -0.00505 0.00043 0.00040 + 62 3S 0.00030 0.00038 -0.00065 0.00008 0.00008 + 63 4PX -0.00015 -0.00036 0.00029 -0.00014 -0.00008 + 64 4PY -0.00006 -0.00013 -0.00036 0.00008 0.00009 + 65 4PZ 0.00007 0.00012 -0.00021 0.00008 0.00004 + 66 5PX -0.00030 -0.00025 0.00071 -0.00009 -0.00002 + 67 5PY 0.00039 0.00043 -0.00025 0.00005 -0.00001 + 68 5PZ 0.00014 0.00007 -0.00012 -0.00015 -0.00003 + 69 5 H 1S 0.00245 0.00471 0.00815 0.00110 -0.00173 + 70 2S 0.00263 0.00292 0.00505 0.00043 -0.00040 + 71 3S 0.00030 0.00038 0.00065 0.00008 -0.00008 + 72 4PX 0.00015 0.00036 0.00029 0.00014 -0.00008 + 73 4PY -0.00006 -0.00013 0.00036 0.00008 -0.00009 + 74 4PZ 0.00007 0.00012 0.00021 0.00008 -0.00004 + 75 5PX 0.00030 0.00025 0.00071 0.00009 -0.00002 + 76 5PY 0.00039 0.00043 0.00025 0.00005 0.00001 + 77 5PZ 0.00014 0.00007 0.00012 -0.00015 0.00003 + 21 22 23 24 25 + 21 9D-1 0.00009 + 22 9D+2 0.00006 0.00059 + 23 9D-2 0.00000 0.00000 0.00059 + 24 2 Cl 1S 0.00000 0.00000 0.00000 1.08754 + 25 2S 0.00000 0.00000 0.00000 -0.31984 1.17237 + 26 3S 0.00000 0.00000 0.00000 0.02998 -0.10470 + 27 4S 0.00000 0.00000 0.00000 0.05729 -0.21929 + 28 5S 0.00000 0.00000 0.00000 0.00291 -0.01150 + 29 6PX 0.00000 0.00000 0.00282 0.00000 0.00000 + 30 6PY -0.00261 0.00282 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00246 0.00896 + 32 7PX 0.00000 0.00000 -0.00734 0.00000 0.00000 + 33 7PY 0.00445 -0.00734 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00636 -0.02455 + 35 8PX 0.00000 0.00000 -0.00612 0.00000 0.00000 + 36 8PY 0.00313 -0.00612 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00274 0.01404 + 38 9PX 0.00000 0.00000 -0.00082 0.00000 0.00000 + 39 9PY 0.00020 -0.00082 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00049 -0.00192 + 41 10D 0 0.00000 0.00000 0.00000 0.00006 -0.00008 + 42 10D+1 0.00000 0.00000 -0.00039 0.00000 0.00000 + 43 10D-1 -0.00020 -0.00039 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 -0.00003 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 -0.00003 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00187 -0.00837 + 47 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 48 11D-1 -0.00008 -0.00001 0.00000 0.00000 0.00000 + 49 11D+2 -0.00002 -0.00011 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 -0.00011 0.00000 0.00000 + 51 3 H 1S 0.00200 0.00857 0.00000 -0.00128 0.00386 + 52 2S 0.00046 0.00610 0.00000 -0.00432 0.01774 + 53 3S 0.00009 0.00076 0.00000 -0.00043 0.00180 + 54 4PX 0.00000 0.00000 0.00029 0.00000 0.00000 + 55 4PY -0.00013 -0.00043 0.00000 0.00008 -0.00022 + 56 4PZ 0.00005 0.00023 0.00000 0.00022 -0.00094 + 57 5PX 0.00000 0.00000 -0.00028 0.00000 0.00000 + 58 5PY -0.00002 -0.00095 0.00000 0.00086 -0.00356 + 59 5PZ -0.00004 0.00020 0.00000 -0.00052 0.00189 + 60 4 H 1S -0.00100 -0.00429 0.00743 -0.00128 0.00386 + 61 2S -0.00023 -0.00305 0.00528 -0.00432 0.01774 + 62 3S -0.00004 -0.00038 0.00066 -0.00043 0.00180 + 63 4PX 0.00009 0.00031 -0.00025 0.00007 -0.00019 + 64 4PY 0.00003 0.00011 0.00031 -0.00004 0.00011 + 65 4PZ -0.00002 -0.00012 0.00020 0.00022 -0.00094 + 66 5PX -0.00001 0.00029 -0.00078 0.00074 -0.00308 + 67 5PY -0.00003 -0.00045 0.00029 -0.00043 0.00178 + 68 5PZ 0.00002 -0.00010 0.00017 -0.00052 0.00189 + 69 5 H 1S -0.00100 -0.00429 -0.00743 -0.00128 0.00386 + 70 2S -0.00023 -0.00305 -0.00528 -0.00432 0.01774 + 71 3S -0.00004 -0.00038 -0.00066 -0.00043 0.00180 + 72 4PX -0.00009 -0.00031 -0.00025 -0.00007 0.00019 + 73 4PY 0.00003 0.00011 -0.00031 -0.00004 0.00011 + 74 4PZ -0.00002 -0.00012 -0.00020 0.00022 -0.00094 + 75 5PX 0.00001 -0.00029 -0.00078 -0.00074 0.00308 + 76 5PY -0.00003 -0.00045 -0.00029 -0.00043 0.00178 + 77 5PZ 0.00002 -0.00010 -0.00017 -0.00052 0.00189 + 26 27 28 29 30 + 26 3S 0.24436 + 27 4S 0.28882 0.35910 + 28 5S 0.01704 0.02779 0.00713 + 29 6PX 0.00000 0.00000 0.00000 1.07024 + 30 6PY 0.00000 0.00000 0.00000 0.00000 1.07024 + 31 6PZ -0.01583 -0.03621 -0.01707 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.17203 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.17203 + 34 7PZ 0.03730 0.09499 0.04004 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.12615 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.12615 + 37 8PZ 0.00953 0.03703 0.02059 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.01208 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.01208 + 40 9PZ 0.00166 0.00180 -0.00023 0.00000 0.00000 + 41 10D 0 0.00089 -0.00472 -0.00449 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00205 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00205 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00026 + 45 10D-2 0.00000 0.00000 0.00000 -0.00026 0.00000 + 46 11D 0 0.00244 0.00200 -0.00106 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00182 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00182 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00023 + 50 11D-2 0.00000 0.00000 0.00000 -0.00023 0.00000 + 51 3 H 1S -0.00944 -0.00794 -0.00249 0.00000 0.01286 + 52 2S -0.01416 -0.01370 0.00109 0.00000 0.03108 + 53 3S -0.00142 -0.00191 -0.00022 0.00000 0.00359 + 54 4PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 55 4PY 0.00072 0.00083 0.00057 0.00000 0.00008 + 56 4PZ 0.00065 0.00005 -0.00064 0.00000 0.00049 + 57 5PX 0.00000 0.00000 0.00000 -0.00118 0.00000 + 58 5PY 0.00262 0.00262 -0.00009 0.00000 -0.00551 + 59 5PZ -0.00243 -0.00065 0.00158 0.00000 0.00243 + 60 4 H 1S -0.00944 -0.00794 -0.00249 0.01114 -0.00643 + 61 2S -0.01416 -0.01370 0.00109 0.02692 -0.01554 + 62 3S -0.00142 -0.00191 -0.00022 0.00311 -0.00179 + 63 4PX 0.00062 0.00072 0.00049 0.00008 0.00001 + 64 4PY -0.00036 -0.00042 -0.00028 0.00001 0.00009 + 65 4PZ 0.00065 0.00005 -0.00064 0.00043 -0.00025 + 66 5PX 0.00227 0.00227 -0.00008 -0.00443 0.00187 + 67 5PY -0.00131 -0.00131 0.00005 0.00187 -0.00226 + 68 5PZ -0.00243 -0.00065 0.00158 0.00210 -0.00121 + 69 5 H 1S -0.00944 -0.00794 -0.00249 -0.01114 -0.00643 + 70 2S -0.01416 -0.01370 0.00109 -0.02692 -0.01554 + 71 3S -0.00142 -0.00191 -0.00022 -0.00311 -0.00179 + 72 4PX -0.00062 -0.00072 -0.00049 0.00008 -0.00001 + 73 4PY -0.00036 -0.00042 -0.00028 -0.00001 0.00009 + 74 4PZ 0.00065 0.00005 -0.00064 -0.00043 -0.00025 + 75 5PX -0.00227 -0.00227 0.00008 -0.00443 -0.00187 + 76 5PY -0.00131 -0.00131 0.00005 -0.00187 -0.00226 + 77 5PZ -0.00243 -0.00065 0.00158 -0.00210 -0.00121 + 31 32 33 34 35 + 31 6PZ 1.04667 + 32 7PX 0.00000 0.41955 + 33 7PY 0.00000 0.00000 0.41955 + 34 7PZ -0.11198 0.00000 0.00000 0.26999 + 35 8PX 0.00000 0.31298 0.00000 0.00000 0.23439 + 36 8PY 0.00000 0.00000 0.31298 0.00000 0.00000 + 37 8PZ -0.06208 0.00000 0.00000 0.14592 0.00000 + 38 9PX 0.00000 0.02772 0.00000 0.00000 0.02115 + 39 9PY 0.00000 0.00000 0.02772 0.00000 0.00000 + 40 9PZ 0.00026 0.00000 0.00000 -0.00079 0.00000 + 41 10D 0 0.01222 0.00000 0.00000 -0.02959 0.00000 + 42 10D+1 0.00000 -0.00554 0.00000 0.00000 -0.00345 + 43 10D-1 0.00000 0.00000 -0.00554 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00066 0.00000 0.00000 + 45 10D-2 0.00000 0.00066 0.00000 0.00000 0.00052 + 46 11D 0 0.00367 0.00000 0.00000 -0.00723 0.00000 + 47 11D+1 0.00000 -0.00487 0.00000 0.00000 -0.00351 + 48 11D-1 0.00000 0.00000 -0.00487 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00051 0.00000 0.00000 + 50 11D-2 0.00000 0.00051 0.00000 0.00000 0.00053 + 51 3 H 1S -0.00937 0.00000 -0.03299 0.02383 0.00000 + 52 2S -0.00919 0.00000 -0.08479 0.02067 0.00000 + 53 3S 0.00028 0.00000 -0.00860 -0.00088 0.00000 + 54 4PX 0.00000 -0.00033 0.00000 0.00000 -0.00064 + 55 4PY 0.00034 0.00000 -0.00013 -0.00098 0.00000 + 56 4PZ 0.00167 0.00000 -0.00127 -0.00380 0.00000 + 57 5PX 0.00000 0.00298 0.00000 0.00000 0.00254 + 58 5PY 0.00159 0.00000 0.01655 -0.00360 0.00000 + 59 5PZ -0.00476 0.00000 -0.00624 0.01160 0.00000 + 60 4 H 1S -0.00937 -0.02857 0.01649 0.02383 -0.03099 + 61 2S -0.00919 -0.07343 0.04239 0.02067 -0.06037 + 62 3S 0.00028 -0.00745 0.00430 -0.00088 -0.00630 + 63 4PX 0.00030 -0.00018 -0.00008 -0.00085 0.00021 + 64 4PY -0.00017 -0.00008 -0.00028 0.00049 -0.00049 + 65 4PZ 0.00167 -0.00110 0.00064 -0.00380 -0.00108 + 66 5PX 0.00137 0.01316 -0.00588 -0.00312 0.01059 + 67 5PY -0.00079 -0.00588 0.00637 0.00180 -0.00464 + 68 5PZ -0.00476 -0.00540 0.00312 0.01160 -0.00414 + 69 5 H 1S -0.00937 0.02857 0.01649 0.02383 0.03099 + 70 2S -0.00919 0.07343 0.04239 0.02067 0.06037 + 71 3S 0.00028 0.00745 0.00430 -0.00088 0.00630 + 72 4PX -0.00030 -0.00018 0.00008 0.00085 0.00021 + 73 4PY -0.00017 0.00008 -0.00028 0.00049 0.00049 + 74 4PZ 0.00167 0.00110 0.00064 -0.00380 0.00108 + 75 5PX -0.00137 0.01316 0.00588 0.00312 0.01059 + 76 5PY -0.00079 0.00588 0.00637 0.00180 0.00464 + 77 5PZ -0.00476 0.00540 0.00312 0.01160 0.00414 + 36 37 38 39 40 + 36 8PY 0.23439 + 37 8PZ 0.00000 0.08016 + 38 9PX 0.00000 0.00000 0.00207 + 39 9PY 0.02115 0.00000 0.00000 0.00207 + 40 9PZ 0.00000 -0.00038 0.00000 0.00000 0.00008 + 41 10D 0 0.00000 -0.01597 0.00000 0.00000 0.00023 + 42 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 43 10D-1 -0.00345 0.00000 0.00000 -0.00001 0.00000 + 44 10D+2 0.00052 0.00000 0.00000 0.00006 0.00000 + 45 10D-2 0.00000 0.00000 0.00006 0.00000 0.00000 + 46 11D 0 0.00000 -0.00408 0.00000 0.00000 0.00011 + 47 11D+1 0.00000 0.00000 -0.00025 0.00000 0.00000 + 48 11D-1 -0.00351 0.00000 0.00000 -0.00025 0.00000 + 49 11D+2 0.00053 0.00000 0.00000 0.00011 0.00000 + 50 11D-2 0.00000 0.00000 0.00011 0.00000 0.00000 + 51 3 H 1S -0.03578 0.01758 0.00000 -0.00798 0.00159 + 52 2S -0.06971 0.01304 0.00000 -0.00895 0.00017 + 53 3S -0.00727 -0.00037 0.00000 -0.00101 0.00000 + 54 4PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 55 4PY 0.00050 -0.00108 0.00000 0.00030 -0.00021 + 56 4PZ -0.00124 -0.00202 0.00000 -0.00024 0.00006 + 57 5PX 0.00000 0.00000 0.00036 0.00000 0.00000 + 58 5PY 0.01327 -0.00235 0.00000 0.00157 -0.00006 + 59 5PZ -0.00478 0.00643 0.00000 -0.00048 -0.00008 + 60 4 H 1S 0.01789 0.01758 -0.00691 0.00399 0.00159 + 61 2S 0.03486 0.01304 -0.00775 0.00447 0.00017 + 62 3S 0.00363 -0.00037 -0.00088 0.00051 0.00000 + 63 4PX -0.00049 -0.00093 0.00017 -0.00023 -0.00018 + 64 4PY -0.00036 0.00054 -0.00023 -0.00010 0.00010 + 65 4PZ 0.00062 -0.00202 -0.00020 0.00012 0.00006 + 66 5PX -0.00464 -0.00204 0.00127 -0.00052 -0.00005 + 67 5PY 0.00523 0.00118 -0.00052 0.00067 0.00003 + 68 5PZ 0.00239 0.00643 -0.00041 0.00024 -0.00008 + 69 5 H 1S 0.01789 0.01758 0.00691 0.00399 0.00159 + 70 2S 0.03486 0.01304 0.00775 0.00447 0.00017 + 71 3S 0.00363 -0.00037 0.00088 0.00051 0.00000 + 72 4PX 0.00049 0.00093 0.00017 0.00023 0.00018 + 73 4PY -0.00036 0.00054 0.00023 -0.00010 0.00010 + 74 4PZ 0.00062 -0.00202 0.00020 0.00012 0.00006 + 75 5PX 0.00464 0.00204 0.00127 0.00052 0.00005 + 76 5PY 0.00523 0.00118 0.00052 0.00067 0.00003 + 77 5PZ 0.00239 0.00643 0.00041 0.00024 -0.00008 + 41 42 43 44 45 + 41 10D 0 0.00354 + 42 10D+1 0.00000 0.00059 + 43 10D-1 0.00000 0.00000 0.00059 + 44 10D+2 0.00000 0.00000 0.00001 0.00000 + 45 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 46 11D 0 0.00097 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00016 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00016 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00010 0.00000 0.00000 + 50 11D-2 0.00000 0.00010 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00013 0.00000 -0.00804 -0.00036 0.00000 + 52 2S -0.00198 0.00000 -0.00377 -0.00031 0.00000 + 53 3S 0.00009 0.00000 -0.00053 -0.00004 0.00000 + 54 4PX 0.00000 -0.00030 0.00000 0.00000 -0.00001 + 55 4PY -0.00025 0.00000 0.00046 0.00002 0.00000 + 56 4PZ 0.00051 0.00000 -0.00020 -0.00001 0.00000 + 57 5PX 0.00000 0.00021 0.00000 0.00000 0.00001 + 58 5PY 0.00030 0.00000 0.00048 0.00005 0.00000 + 59 5PZ -0.00138 0.00000 -0.00001 -0.00001 0.00000 + 60 4 H 1S 0.00013 -0.00696 0.00402 0.00018 -0.00031 + 61 2S -0.00198 -0.00327 0.00189 0.00015 -0.00027 + 62 3S 0.00009 -0.00046 0.00027 0.00002 -0.00003 + 63 4PX -0.00021 0.00027 -0.00033 -0.00001 0.00001 + 64 4PY 0.00012 -0.00033 -0.00011 0.00000 -0.00001 + 65 4PZ 0.00051 -0.00018 0.00010 0.00000 -0.00001 + 66 5PX 0.00026 0.00041 -0.00012 -0.00002 0.00004 + 67 5PY -0.00015 -0.00012 0.00027 0.00002 -0.00002 + 68 5PZ -0.00138 -0.00001 0.00001 0.00001 -0.00001 + 69 5 H 1S 0.00013 0.00696 0.00402 0.00018 0.00031 + 70 2S -0.00198 0.00327 0.00189 0.00015 0.00027 + 71 3S 0.00009 0.00046 0.00027 0.00002 0.00003 + 72 4PX 0.00021 0.00027 0.00033 0.00001 0.00001 + 73 4PY 0.00012 0.00033 -0.00011 0.00000 0.00001 + 74 4PZ 0.00051 0.00018 0.00010 0.00000 0.00001 + 75 5PX -0.00026 0.00041 0.00012 0.00002 0.00004 + 76 5PY -0.00015 0.00012 0.00027 0.00002 0.00002 + 77 5PZ -0.00138 0.00001 0.00001 0.00001 0.00001 + 46 47 48 49 50 + 46 11D 0 0.00035 + 47 11D+1 0.00000 0.00008 + 48 11D-1 0.00000 0.00000 0.00008 + 49 11D+2 0.00000 0.00000 0.00001 0.00002 + 50 11D-2 0.00000 0.00001 0.00000 0.00000 0.00002 + 51 3 H 1S 0.00074 0.00000 -0.00124 -0.00183 0.00000 + 52 2S -0.00054 0.00000 0.00005 -0.00114 0.00000 + 53 3S 0.00001 0.00000 -0.00002 -0.00015 0.00000 + 54 4PX 0.00000 -0.00005 0.00000 0.00000 -0.00006 + 55 4PY -0.00016 0.00000 0.00009 0.00010 0.00000 + 56 4PZ 0.00016 0.00000 -0.00003 -0.00005 0.00000 + 57 5PX 0.00000 0.00001 0.00000 0.00000 0.00006 + 58 5PY 0.00007 0.00000 -0.00006 0.00017 0.00000 + 59 5PZ -0.00039 0.00000 0.00005 -0.00003 0.00000 + 60 4 H 1S 0.00074 -0.00107 0.00062 0.00091 -0.00158 + 61 2S -0.00054 0.00004 -0.00002 0.00057 -0.00098 + 62 3S 0.00001 -0.00002 0.00001 0.00007 -0.00013 + 63 4PX -0.00014 0.00005 -0.00006 -0.00007 0.00006 + 64 4PY 0.00008 -0.00006 -0.00002 -0.00002 -0.00007 + 65 4PZ 0.00016 -0.00002 0.00001 0.00002 -0.00004 + 66 5PX 0.00006 -0.00004 0.00003 -0.00005 0.00014 + 67 5PY -0.00004 0.00003 -0.00001 0.00008 -0.00005 + 68 5PZ -0.00039 0.00005 -0.00003 0.00001 -0.00002 + 69 5 H 1S 0.00074 0.00107 0.00062 0.00091 0.00158 + 70 2S -0.00054 -0.00004 -0.00002 0.00057 0.00098 + 71 3S 0.00001 0.00002 0.00001 0.00007 0.00013 + 72 4PX 0.00014 0.00005 0.00006 0.00007 0.00006 + 73 4PY 0.00008 0.00006 -0.00002 -0.00002 0.00007 + 74 4PZ 0.00016 0.00002 0.00001 0.00002 0.00004 + 75 5PX -0.00006 -0.00004 -0.00003 0.00005 0.00014 + 76 5PY -0.00004 -0.00003 -0.00001 0.00008 0.00005 + 77 5PZ -0.00039 -0.00005 -0.00003 0.00001 0.00002 + 51 52 53 54 55 + 51 3 H 1S 0.19206 + 52 2S 0.09977 0.06859 + 53 3S 0.01152 0.00795 0.00100 + 54 4PX 0.00000 0.00000 0.00000 0.00018 + 55 4PY -0.01349 -0.00567 -0.00060 0.00000 0.00114 + 56 4PZ 0.00447 0.00221 0.00031 0.00000 -0.00032 + 57 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000 + 58 5PY -0.01579 -0.01103 -0.00123 0.00000 0.00095 + 59 5PZ 0.00285 0.00326 0.00023 0.00000 -0.00008 + 60 4 H 1S -0.01991 -0.03037 -0.00536 0.00431 -0.00237 + 61 2S -0.03037 -0.02650 -0.00382 0.00254 0.00072 + 62 3S -0.00536 -0.00382 -0.00048 0.00033 0.00025 + 63 4PX 0.00010 0.00189 0.00038 -0.00015 0.00036 + 64 4PY 0.00492 0.00184 0.00017 0.00019 -0.00047 + 65 4PZ -0.00110 -0.00131 -0.00014 0.00011 -0.00003 + 66 5PX 0.00099 0.00208 0.00034 -0.00035 0.00013 + 67 5PY -0.00482 -0.00412 -0.00057 0.00012 0.00014 + 68 5PZ -0.00020 0.00003 -0.00014 0.00005 0.00004 + 69 5 H 1S -0.01991 -0.03037 -0.00536 -0.00431 -0.00237 + 70 2S -0.03037 -0.02650 -0.00382 -0.00254 0.00072 + 71 3S -0.00536 -0.00382 -0.00048 -0.00033 0.00025 + 72 4PX -0.00010 -0.00189 -0.00038 -0.00015 -0.00036 + 73 4PY 0.00492 0.00184 0.00017 -0.00019 -0.00047 + 74 4PZ -0.00110 -0.00131 -0.00014 -0.00011 -0.00003 + 75 5PX -0.00099 -0.00208 -0.00034 -0.00035 -0.00013 + 76 5PY -0.00482 -0.00412 -0.00057 -0.00012 0.00014 + 77 5PZ -0.00020 0.00003 -0.00014 -0.00005 0.00004 + 56 57 58 59 60 + 56 4PZ 0.00019 + 57 5PX 0.00000 0.00014 + 58 5PY -0.00034 0.00000 0.00183 + 59 5PZ -0.00014 0.00000 -0.00056 0.00068 + 60 4 H 1S -0.00110 -0.00368 0.00326 -0.00020 0.19206 + 61 2S -0.00131 -0.00253 0.00386 0.00003 0.09977 + 62 3S -0.00014 -0.00032 0.00058 -0.00014 0.01152 + 63 4PX 0.00003 0.00012 -0.00014 0.00006 -0.01168 + 64 4PY 0.00011 -0.00016 -0.00034 0.00003 0.00675 + 65 4PZ 0.00004 -0.00010 0.00018 -0.00022 0.00447 + 66 5PX 0.00011 0.00037 -0.00029 -0.00004 -0.01367 + 67 5PY -0.00017 -0.00013 0.00061 -0.00006 0.00789 + 68 5PZ -0.00022 -0.00008 0.00000 0.00052 0.00285 + 69 5 H 1S -0.00110 0.00368 0.00326 -0.00020 -0.01991 + 70 2S -0.00131 0.00253 0.00386 0.00003 -0.03037 + 71 3S -0.00014 0.00032 0.00058 -0.00014 -0.00536 + 72 4PX -0.00003 0.00012 0.00014 -0.00006 0.00421 + 73 4PY 0.00011 0.00016 -0.00034 0.00003 -0.00255 + 74 4PZ 0.00004 0.00010 0.00018 -0.00022 -0.00110 + 75 5PX -0.00011 0.00037 0.00029 0.00004 -0.00467 + 76 5PY -0.00017 0.00013 0.00061 -0.00006 0.00155 + 77 5PZ -0.00022 0.00008 0.00000 0.00052 -0.00020 + 61 62 63 64 65 + 61 2S 0.06859 + 62 3S 0.00795 0.00100 + 63 4PX -0.00491 -0.00052 0.00090 + 64 4PY 0.00283 0.00030 -0.00042 0.00042 + 65 4PZ 0.00221 0.00031 -0.00028 0.00016 0.00019 + 66 5PX -0.00955 -0.00107 0.00068 -0.00047 -0.00030 + 67 5PY 0.00552 0.00062 -0.00047 0.00013 0.00017 + 68 5PZ 0.00326 0.00023 -0.00007 0.00004 -0.00014 + 69 5 H 1S -0.03037 -0.00536 -0.00421 -0.00255 -0.00110 + 70 2S -0.02650 -0.00382 -0.00064 -0.00256 -0.00131 + 71 3S -0.00382 -0.00048 0.00005 -0.00041 -0.00014 + 72 4PX 0.00064 -0.00005 -0.00063 0.00008 0.00008 + 73 4PY -0.00256 -0.00041 -0.00008 0.00000 -0.00008 + 74 4PZ -0.00131 -0.00014 -0.00008 -0.00008 0.00004 + 75 5PX -0.00461 -0.00066 -0.00009 -0.00027 -0.00020 + 76 5PY 0.00026 -0.00001 -0.00028 -0.00012 0.00000 + 77 5PZ 0.00003 -0.00014 0.00001 -0.00006 -0.00022 + 66 67 68 69 70 + 66 5PX 0.00141 + 67 5PY -0.00073 0.00056 + 68 5PZ -0.00049 0.00028 0.00068 + 69 5 H 1S 0.00467 0.00155 -0.00020 0.19206 + 70 2S 0.00461 0.00026 0.00003 0.09977 0.06859 + 71 3S 0.00066 -0.00001 -0.00014 0.01152 0.00795 + 72 4PX -0.00009 0.00028 -0.00001 0.01168 0.00491 + 73 4PY 0.00027 -0.00012 -0.00006 0.00675 0.00283 + 74 4PZ 0.00020 0.00000 -0.00022 0.00447 0.00221 + 75 5PX 0.00073 -0.00008 -0.00004 0.01367 0.00955 + 76 5PY 0.00008 0.00025 0.00007 0.00789 0.00552 + 77 5PZ 0.00004 0.00007 0.00052 0.00285 0.00326 + 71 72 73 74 75 + 71 3S 0.00100 + 72 4PX 0.00052 0.00090 + 73 4PY 0.00030 0.00042 0.00042 + 74 4PZ 0.00031 0.00028 0.00016 0.00019 + 75 5PX 0.00107 0.00068 0.00047 0.00030 0.00141 + 76 5PY 0.00062 0.00047 0.00013 0.00017 0.00073 + 77 5PZ 0.00023 0.00007 0.00004 -0.00014 0.00049 + 76 77 + 76 5PY 0.00056 + 77 5PZ 0.00028 0.00068 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03019 + 2 2S -0.05123 0.14699 + 3 3S -0.07090 0.08385 0.06374 + 4 4S -0.01510 0.01003 0.00716 0.00145 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.20133 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00710 -0.01768 0.03139 0.00344 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.06962 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00781 0.01066 0.03409 0.00214 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00371 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00340 0.00535 0.00559 0.00051 0.00000 + 14 8D 0 -0.00143 0.00143 0.00581 0.00085 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00490 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01116 + 19 9D 0 -0.00161 0.00310 0.00293 -0.00015 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00270 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00984 + 24 2 Cl 1S -0.00014 0.00005 -0.00148 0.00349 0.00000 + 25 2S 0.00071 -0.00153 0.00636 -0.01446 0.00000 + 26 3S 0.00029 -0.00425 -0.00612 0.01015 0.00000 + 27 4S 0.00983 -0.01602 -0.02528 0.01110 0.00000 + 28 5S 0.01200 -0.01585 -0.01731 -0.00105 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00427 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.01114 0.02094 0.03681 0.00370 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.01237 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.02476 -0.04606 -0.08662 -0.00654 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.02268 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00771 -0.01811 -0.04346 -0.00376 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00779 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ -0.00217 0.00313 0.00181 0.00031 0.00000 + 41 10D 0 -0.00528 0.01021 0.01218 0.00128 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01004 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00039 + 46 11D 0 -0.00134 0.00398 0.00372 0.00057 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00181 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00217 + 51 3 H 1S -0.03664 0.07739 0.03297 0.00410 0.00000 + 52 2S 0.00193 0.01390 0.00149 -0.00035 0.00000 + 53 3S 0.00061 0.00061 0.00045 -0.00003 0.00000 + 54 4PX 0.00000 0.00000 0.00000 0.00000 0.00598 + 55 4PY 0.00494 -0.00994 -0.00475 -0.00059 0.00000 + 56 4PZ -0.00140 0.00262 0.00223 0.00028 0.00000 + 57 5PX 0.00000 0.00000 0.00000 0.00000 -0.00492 + 58 5PY -0.00055 -0.00382 -0.00092 -0.00001 0.00000 + 59 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00000 + 60 4 H 1S -0.03664 0.07739 0.03297 0.00410 0.14544 + 61 2S 0.00193 0.01390 0.00149 -0.00035 0.08565 + 62 3S 0.00061 0.00061 0.00045 -0.00003 0.01124 + 63 4PX 0.00428 -0.00861 -0.00411 -0.00051 -0.00520 + 64 4PY -0.00247 0.00497 0.00237 0.00030 0.00645 + 65 4PZ -0.00140 0.00262 0.00223 0.00028 0.00380 + 66 5PX -0.00047 -0.00330 -0.00080 -0.00001 -0.01189 + 67 5PY 0.00027 0.00191 0.00046 0.00000 0.00402 + 68 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00176 + 69 5 H 1S -0.03664 0.07739 0.03297 0.00410 -0.14544 + 70 2S 0.00193 0.01390 0.00149 -0.00035 -0.08565 + 71 3S 0.00061 0.00061 0.00045 -0.00003 -0.01124 + 72 4PX -0.00428 0.00861 0.00411 0.00051 -0.00520 + 73 4PY -0.00247 0.00497 0.00237 0.00030 -0.00645 + 74 4PZ -0.00140 0.00262 0.00223 0.00028 -0.00380 + 75 5PX 0.00047 0.00330 0.00080 0.00001 -0.01189 + 76 5PY 0.00027 0.00191 0.00046 0.00000 -0.00402 + 77 5PZ 0.00288 -0.00271 -0.00422 -0.00054 -0.00176 + 6 7 8 9 10 + 6 5PY 0.20133 + 7 5PZ 0.00000 0.12988 + 8 6PX 0.00000 0.00000 0.02513 + 9 6PY 0.06962 0.00000 0.00000 0.02513 + 10 6PZ 0.00000 0.07861 0.00000 0.00000 0.05594 + 11 7PX 0.00000 0.00000 -0.00116 0.00000 0.00000 + 12 7PY -0.00371 0.00000 0.00000 -0.00116 0.00000 + 13 7PZ 0.00000 0.00645 0.00000 0.00000 0.00528 + 14 8D 0 0.00000 0.01570 0.00000 0.00000 0.00949 + 15 8D+1 0.00000 0.00000 -0.00093 0.00000 0.00000 + 16 8D-1 -0.00490 0.00000 0.00000 -0.00093 0.00000 + 17 8D+2 -0.01116 0.00000 0.00000 -0.00377 0.00000 + 18 8D-2 0.00000 0.00000 -0.00377 0.00000 0.00000 + 19 9D 0 0.00000 0.00153 0.00000 0.00000 0.00287 + 20 9D+1 0.00000 0.00000 0.00116 0.00000 0.00000 + 21 9D-1 0.00270 0.00000 0.00000 0.00116 0.00000 + 22 9D+2 0.00984 0.00000 0.00000 0.00307 0.00000 + 23 9D-2 0.00000 0.00000 0.00307 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00465 0.00000 0.00000 -0.00756 + 25 2S 0.00000 -0.01606 0.00000 0.00000 0.03422 + 26 3S 0.00000 0.02733 0.00000 0.00000 -0.01572 + 27 4S 0.00000 0.00106 0.00000 0.00000 -0.04331 + 28 5S 0.00000 -0.01923 0.00000 0.00000 -0.01738 + 29 6PX 0.00000 0.00000 -0.00574 0.00000 0.00000 + 30 6PY 0.00427 0.00000 0.00000 -0.00574 0.00000 + 31 6PZ 0.00000 0.07030 0.00000 0.00000 0.04941 + 32 7PX 0.00000 0.00000 0.01670 0.00000 0.00000 + 33 7PY -0.01237 0.00000 0.00000 0.01670 0.00000 + 34 7PZ 0.00000 -0.16712 0.00000 0.00000 -0.12155 + 35 8PX 0.00000 0.00000 0.00777 0.00000 0.00000 + 36 8PY -0.02268 0.00000 0.00000 0.00777 0.00000 + 37 8PZ 0.00000 -0.09513 0.00000 0.00000 -0.06576 + 38 9PX 0.00000 0.00000 -0.00133 0.00000 0.00000 + 39 9PY -0.00779 0.00000 0.00000 -0.00133 0.00000 + 40 9PZ 0.00000 -0.00014 0.00000 0.00000 0.00012 + 41 10D 0 0.00000 0.01765 0.00000 0.00000 0.01297 + 42 10D+1 0.00000 0.00000 -0.00378 0.00000 0.00000 + 43 10D-1 -0.01004 0.00000 0.00000 -0.00378 0.00000 + 44 10D+2 -0.00039 0.00000 0.00000 -0.00010 0.00000 + 45 10D-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 46 11D 0 0.00000 0.00437 0.00000 0.00000 0.00292 + 47 11D+1 0.00000 0.00000 -0.00087 0.00000 0.00000 + 48 11D-1 -0.00181 0.00000 0.00000 -0.00087 0.00000 + 49 11D+2 -0.00217 0.00000 0.00000 -0.00073 0.00000 + 50 11D-2 0.00000 0.00000 -0.00073 0.00000 0.00000 + 51 3 H 1S 0.16794 -0.04490 0.00000 0.05694 -0.01662 + 52 2S 0.09890 -0.02237 0.00000 0.03025 -0.01039 + 53 3S 0.01298 0.00010 0.00000 0.00410 0.00038 + 54 4PX 0.00000 0.00000 0.00207 0.00000 0.00000 + 55 4PY -0.00893 0.00419 0.00000 -0.00312 0.00117 + 56 4PZ 0.00439 0.00195 0.00000 0.00147 0.00156 + 57 5PX 0.00000 0.00000 -0.00157 0.00000 0.00000 + 58 5PY -0.01421 0.00440 0.00000 -0.00413 0.00190 + 59 5PZ 0.00204 -0.00780 0.00000 0.00040 -0.00517 + 60 4 H 1S -0.08397 -0.04490 0.04931 -0.02847 -0.01662 + 61 2S -0.04945 -0.02237 0.02620 -0.01513 -0.01039 + 62 3S -0.00649 0.00010 0.00355 -0.00205 0.00038 + 63 4PX 0.00645 0.00363 -0.00182 0.00225 0.00102 + 64 4PY 0.00225 -0.00210 0.00225 0.00077 -0.00059 + 65 4PZ -0.00220 0.00195 0.00127 -0.00073 0.00156 + 66 5PX 0.00402 0.00381 -0.00349 0.00111 0.00165 + 67 5PY -0.00724 -0.00220 0.00111 -0.00221 -0.00095 + 68 5PZ -0.00102 -0.00780 0.00034 -0.00020 -0.00517 + 69 5 H 1S -0.08397 -0.04490 -0.04931 -0.02847 -0.01662 + 70 2S -0.04945 -0.02237 -0.02620 -0.01513 -0.01039 + 71 3S -0.00649 0.00010 -0.00355 -0.00205 0.00038 + 72 4PX -0.00645 -0.00363 -0.00182 -0.00225 -0.00102 + 73 4PY 0.00225 -0.00210 -0.00225 0.00077 -0.00059 + 74 4PZ -0.00220 0.00195 -0.00127 -0.00073 0.00156 + 75 5PX -0.00402 -0.00381 -0.00349 -0.00111 -0.00165 + 76 5PY -0.00724 -0.00220 -0.00111 -0.00221 -0.00095 + 77 5PZ -0.00102 -0.00780 -0.00034 -0.00020 -0.00517 + 11 12 13 14 15 + 11 7PX 0.00008 + 12 7PY 0.00000 0.00008 + 13 7PZ 0.00000 0.00000 0.00063 + 14 8D 0 0.00000 0.00000 0.00089 0.00205 + 15 8D+1 0.00018 0.00000 0.00000 0.00000 0.00067 + 16 8D-1 0.00000 0.00018 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00022 0.00000 0.00000 0.00000 + 18 8D-2 0.00022 0.00000 0.00000 0.00000 0.00034 + 19 9D 0 0.00000 0.00000 0.00034 0.00012 0.00000 + 20 9D+1 -0.00002 0.00000 0.00000 0.00000 0.00010 + 21 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00022 0.00000 0.00000 0.00000 + 23 9D-2 -0.00022 0.00000 0.00000 0.00000 -0.00048 + 24 2 Cl 1S 0.00000 0.00000 -0.00041 0.00124 0.00000 + 25 2S 0.00000 0.00000 0.00187 -0.00438 0.00000 + 26 3S 0.00000 0.00000 -0.00169 0.00719 0.00000 + 27 4S 0.00000 0.00000 -0.00443 0.00450 0.00000 + 28 5S 0.00000 0.00000 -0.00204 -0.00244 0.00000 + 29 6PX -0.00070 0.00000 0.00000 0.00000 -0.00624 + 30 6PY 0.00000 -0.00070 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00517 0.00848 0.00000 + 32 7PX 0.00265 0.00000 0.00000 0.00000 0.01551 + 33 7PY 0.00000 0.00265 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.01222 -0.02073 0.00000 + 35 8PX 0.00222 0.00000 0.00000 0.00000 0.01187 + 36 8PY 0.00000 0.00222 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00642 -0.01180 0.00000 + 38 9PX 0.00030 0.00000 0.00000 0.00000 0.00118 + 39 9PY 0.00000 0.00030 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00011 0.00009 0.00000 + 41 10D 0 0.00000 0.00000 0.00146 0.00240 0.00000 + 42 10D+1 0.00015 0.00000 0.00000 0.00000 0.00002 + 43 10D-1 0.00000 0.00015 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 45 10D-2 0.00001 0.00000 0.00000 0.00000 0.00003 + 46 11D 0 0.00000 0.00000 0.00038 0.00067 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00014 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00004 0.00000 0.00000 0.00000 + 50 11D-2 0.00004 0.00000 0.00000 0.00000 0.00007 + 51 3 H 1S 0.00000 -0.00323 0.00085 -0.00365 0.00000 + 52 2S 0.00000 -0.00228 -0.00052 -0.00260 0.00000 + 53 3S 0.00000 -0.00028 0.00005 0.00000 0.00000 + 54 4PX -0.00011 0.00000 0.00000 0.00000 -0.00014 + 55 4PY 0.00000 0.00016 -0.00019 0.00027 0.00000 + 56 4PZ 0.00000 -0.00009 0.00022 0.00031 0.00000 + 57 5PX 0.00011 0.00000 0.00000 0.00000 0.00022 + 58 5PY 0.00000 0.00035 0.00006 0.00048 0.00000 + 59 5PZ 0.00000 -0.00007 -0.00054 -0.00105 0.00000 + 60 4 H 1S -0.00279 0.00161 0.00085 -0.00365 -0.00425 + 61 2S -0.00197 0.00114 -0.00052 -0.00260 -0.00456 + 62 3S -0.00025 0.00014 0.00005 0.00000 -0.00052 + 63 4PX 0.00009 -0.00012 -0.00017 0.00023 0.00011 + 64 4PY -0.00012 -0.00004 0.00010 -0.00014 -0.00015 + 65 4PZ -0.00008 0.00004 0.00022 0.00031 -0.00012 + 66 5PX 0.00029 -0.00011 0.00005 0.00042 0.00074 + 67 5PY -0.00011 0.00017 -0.00003 -0.00024 -0.00030 + 68 5PZ -0.00006 0.00004 -0.00054 -0.00105 -0.00024 + 69 5 H 1S 0.00279 0.00161 0.00085 -0.00365 0.00425 + 70 2S 0.00197 0.00114 -0.00052 -0.00260 0.00456 + 71 3S 0.00025 0.00014 0.00005 0.00000 0.00052 + 72 4PX 0.00009 0.00012 0.00017 -0.00023 0.00011 + 73 4PY 0.00012 -0.00004 0.00010 -0.00014 0.00015 + 74 4PZ 0.00008 0.00004 0.00022 0.00031 0.00012 + 75 5PX 0.00029 0.00011 -0.00005 -0.00042 0.00074 + 76 5PY 0.00011 0.00017 -0.00003 -0.00024 0.00030 + 77 5PZ 0.00006 0.00004 -0.00054 -0.00105 0.00024 + 16 17 18 19 20 + 16 8D-1 0.00067 + 17 8D+2 0.00034 0.00063 + 18 8D-2 0.00000 0.00000 0.00063 + 19 9D 0 0.00000 0.00000 0.00000 0.00051 + 20 9D+1 0.00000 0.00000 -0.00013 0.00000 0.00009 + 21 9D-1 0.00010 -0.00013 0.00000 0.00000 0.00000 + 22 9D+2 -0.00048 -0.00058 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00058 0.00000 0.00006 + 24 2 Cl 1S 0.00000 0.00000 0.00000 -0.00305 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.01306 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00856 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.01191 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00148 0.00000 + 29 6PX 0.00000 0.00000 -0.00102 0.00000 -0.00261 + 30 6PY -0.00624 -0.00102 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00229 0.00000 + 32 7PX 0.00000 0.00000 0.00255 0.00000 0.00445 + 33 7PY 0.01551 0.00255 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.00637 0.00000 + 35 8PX 0.00000 0.00000 0.00265 0.00000 0.00313 + 36 8PY 0.01187 0.00265 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00280 0.00000 + 38 9PX 0.00000 0.00000 0.00055 0.00000 0.00020 + 39 9PY 0.00118 0.00055 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00061 0.00000 + 42 10D+1 0.00000 0.00000 0.00053 0.00000 -0.00020 + 43 10D-1 0.00002 0.00053 0.00000 0.00000 0.00000 + 44 10D+2 0.00003 0.00002 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 47 11D+1 0.00000 0.00000 0.00008 0.00000 -0.00008 + 48 11D-1 -0.00014 0.00008 0.00000 0.00000 0.00000 + 49 11D+2 0.00007 0.00012 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00012 0.00000 -0.00002 + 51 3 H 1S -0.00491 -0.00941 0.00000 0.00110 0.00000 + 52 2S -0.00527 -0.00583 0.00000 0.00043 0.00000 + 53 3S -0.00060 -0.00075 0.00000 0.00008 0.00000 + 54 4PX 0.00000 0.00000 -0.00033 0.00000 0.00008 + 55 4PY 0.00019 0.00049 0.00000 -0.00016 0.00000 + 56 4PZ -0.00014 -0.00025 0.00000 0.00008 0.00000 + 57 5PX 0.00000 0.00000 0.00028 0.00000 -0.00004 + 58 5PY 0.00092 0.00086 0.00000 -0.00010 0.00000 + 59 5PZ -0.00027 -0.00014 0.00000 -0.00015 0.00000 + 60 4 H 1S 0.00245 0.00471 -0.00815 0.00110 0.00173 + 61 2S 0.00263 0.00292 -0.00505 0.00043 0.00040 + 62 3S 0.00030 0.00038 -0.00065 0.00008 0.00008 + 63 4PX -0.00015 -0.00036 0.00029 -0.00014 -0.00008 + 64 4PY -0.00006 -0.00013 -0.00036 0.00008 0.00009 + 65 4PZ 0.00007 0.00012 -0.00021 0.00008 0.00004 + 66 5PX -0.00030 -0.00025 0.00071 -0.00009 -0.00002 + 67 5PY 0.00039 0.00043 -0.00025 0.00005 -0.00001 + 68 5PZ 0.00014 0.00007 -0.00012 -0.00015 -0.00003 + 69 5 H 1S 0.00245 0.00471 0.00815 0.00110 -0.00173 + 70 2S 0.00263 0.00292 0.00505 0.00043 -0.00040 + 71 3S 0.00030 0.00038 0.00065 0.00008 -0.00008 + 72 4PX 0.00015 0.00036 0.00029 0.00014 -0.00008 + 73 4PY -0.00006 -0.00013 0.00036 0.00008 -0.00009 + 74 4PZ 0.00007 0.00012 0.00021 0.00008 -0.00004 + 75 5PX 0.00030 0.00025 0.00071 0.00009 -0.00002 + 76 5PY 0.00039 0.00043 0.00025 0.00005 0.00001 + 77 5PZ 0.00014 0.00007 0.00012 -0.00015 0.00003 + 21 22 23 24 25 + 21 9D-1 0.00009 + 22 9D+2 0.00006 0.00059 + 23 9D-2 0.00000 0.00000 0.00059 + 24 2 Cl 1S 0.00000 0.00000 0.00000 1.08754 + 25 2S 0.00000 0.00000 0.00000 -0.31984 1.17237 + 26 3S 0.00000 0.00000 0.00000 0.02998 -0.10470 + 27 4S 0.00000 0.00000 0.00000 0.05729 -0.21929 + 28 5S 0.00000 0.00000 0.00000 0.00291 -0.01150 + 29 6PX 0.00000 0.00000 0.00282 0.00000 0.00000 + 30 6PY -0.00261 0.00282 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00246 0.00896 + 32 7PX 0.00000 0.00000 -0.00734 0.00000 0.00000 + 33 7PY 0.00445 -0.00734 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00636 -0.02455 + 35 8PX 0.00000 0.00000 -0.00612 0.00000 0.00000 + 36 8PY 0.00313 -0.00612 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00274 0.01404 + 38 9PX 0.00000 0.00000 -0.00082 0.00000 0.00000 + 39 9PY 0.00020 -0.00082 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00049 -0.00192 + 41 10D 0 0.00000 0.00000 0.00000 0.00006 -0.00008 + 42 10D+1 0.00000 0.00000 -0.00039 0.00000 0.00000 + 43 10D-1 -0.00020 -0.00039 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 -0.00003 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 -0.00003 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00187 -0.00837 + 47 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 48 11D-1 -0.00008 -0.00001 0.00000 0.00000 0.00000 + 49 11D+2 -0.00002 -0.00011 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 -0.00011 0.00000 0.00000 + 51 3 H 1S 0.00200 0.00857 0.00000 -0.00128 0.00386 + 52 2S 0.00046 0.00610 0.00000 -0.00432 0.01774 + 53 3S 0.00009 0.00076 0.00000 -0.00043 0.00180 + 54 4PX 0.00000 0.00000 0.00029 0.00000 0.00000 + 55 4PY -0.00013 -0.00043 0.00000 0.00008 -0.00022 + 56 4PZ 0.00005 0.00023 0.00000 0.00022 -0.00094 + 57 5PX 0.00000 0.00000 -0.00028 0.00000 0.00000 + 58 5PY -0.00002 -0.00095 0.00000 0.00086 -0.00356 + 59 5PZ -0.00004 0.00020 0.00000 -0.00052 0.00189 + 60 4 H 1S -0.00100 -0.00429 0.00743 -0.00128 0.00386 + 61 2S -0.00023 -0.00305 0.00528 -0.00432 0.01774 + 62 3S -0.00004 -0.00038 0.00066 -0.00043 0.00180 + 63 4PX 0.00009 0.00031 -0.00025 0.00007 -0.00019 + 64 4PY 0.00003 0.00011 0.00031 -0.00004 0.00011 + 65 4PZ -0.00002 -0.00012 0.00020 0.00022 -0.00094 + 66 5PX -0.00001 0.00029 -0.00078 0.00074 -0.00308 + 67 5PY -0.00003 -0.00045 0.00029 -0.00043 0.00178 + 68 5PZ 0.00002 -0.00010 0.00017 -0.00052 0.00189 + 69 5 H 1S -0.00100 -0.00429 -0.00743 -0.00128 0.00386 + 70 2S -0.00023 -0.00305 -0.00528 -0.00432 0.01774 + 71 3S -0.00004 -0.00038 -0.00066 -0.00043 0.00180 + 72 4PX -0.00009 -0.00031 -0.00025 -0.00007 0.00019 + 73 4PY 0.00003 0.00011 -0.00031 -0.00004 0.00011 + 74 4PZ -0.00002 -0.00012 -0.00020 0.00022 -0.00094 + 75 5PX 0.00001 -0.00029 -0.00078 -0.00074 0.00308 + 76 5PY -0.00003 -0.00045 -0.00029 -0.00043 0.00178 + 77 5PZ 0.00002 -0.00010 -0.00017 -0.00052 0.00189 + 26 27 28 29 30 + 26 3S 0.24436 + 27 4S 0.28882 0.35910 + 28 5S 0.01704 0.02779 0.00713 + 29 6PX 0.00000 0.00000 0.00000 1.07024 + 30 6PY 0.00000 0.00000 0.00000 0.00000 1.07024 + 31 6PZ -0.01583 -0.03621 -0.01707 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.17203 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.17203 + 34 7PZ 0.03730 0.09499 0.04004 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.12615 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.12615 + 37 8PZ 0.00953 0.03703 0.02059 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.01208 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.01208 + 40 9PZ 0.00166 0.00180 -0.00023 0.00000 0.00000 + 41 10D 0 0.00089 -0.00472 -0.00449 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00205 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00205 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00026 + 45 10D-2 0.00000 0.00000 0.00000 -0.00026 0.00000 + 46 11D 0 0.00244 0.00200 -0.00106 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00182 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00182 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00023 + 50 11D-2 0.00000 0.00000 0.00000 -0.00023 0.00000 + 51 3 H 1S -0.00944 -0.00794 -0.00249 0.00000 0.01286 + 52 2S -0.01416 -0.01370 0.00109 0.00000 0.03108 + 53 3S -0.00142 -0.00191 -0.00022 0.00000 0.00359 + 54 4PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 55 4PY 0.00072 0.00083 0.00057 0.00000 0.00008 + 56 4PZ 0.00065 0.00005 -0.00064 0.00000 0.00049 + 57 5PX 0.00000 0.00000 0.00000 -0.00118 0.00000 + 58 5PY 0.00262 0.00262 -0.00009 0.00000 -0.00551 + 59 5PZ -0.00243 -0.00065 0.00158 0.00000 0.00243 + 60 4 H 1S -0.00944 -0.00794 -0.00249 0.01114 -0.00643 + 61 2S -0.01416 -0.01370 0.00109 0.02692 -0.01554 + 62 3S -0.00142 -0.00191 -0.00022 0.00311 -0.00179 + 63 4PX 0.00062 0.00072 0.00049 0.00008 0.00001 + 64 4PY -0.00036 -0.00042 -0.00028 0.00001 0.00009 + 65 4PZ 0.00065 0.00005 -0.00064 0.00043 -0.00025 + 66 5PX 0.00227 0.00227 -0.00008 -0.00443 0.00187 + 67 5PY -0.00131 -0.00131 0.00005 0.00187 -0.00226 + 68 5PZ -0.00243 -0.00065 0.00158 0.00210 -0.00121 + 69 5 H 1S -0.00944 -0.00794 -0.00249 -0.01114 -0.00643 + 70 2S -0.01416 -0.01370 0.00109 -0.02692 -0.01554 + 71 3S -0.00142 -0.00191 -0.00022 -0.00311 -0.00179 + 72 4PX -0.00062 -0.00072 -0.00049 0.00008 -0.00001 + 73 4PY -0.00036 -0.00042 -0.00028 -0.00001 0.00009 + 74 4PZ 0.00065 0.00005 -0.00064 -0.00043 -0.00025 + 75 5PX -0.00227 -0.00227 0.00008 -0.00443 -0.00187 + 76 5PY -0.00131 -0.00131 0.00005 -0.00187 -0.00226 + 77 5PZ -0.00243 -0.00065 0.00158 -0.00210 -0.00121 + 31 32 33 34 35 + 31 6PZ 1.04667 + 32 7PX 0.00000 0.41955 + 33 7PY 0.00000 0.00000 0.41955 + 34 7PZ -0.11198 0.00000 0.00000 0.26999 + 35 8PX 0.00000 0.31298 0.00000 0.00000 0.23439 + 36 8PY 0.00000 0.00000 0.31298 0.00000 0.00000 + 37 8PZ -0.06208 0.00000 0.00000 0.14592 0.00000 + 38 9PX 0.00000 0.02772 0.00000 0.00000 0.02115 + 39 9PY 0.00000 0.00000 0.02772 0.00000 0.00000 + 40 9PZ 0.00026 0.00000 0.00000 -0.00079 0.00000 + 41 10D 0 0.01222 0.00000 0.00000 -0.02959 0.00000 + 42 10D+1 0.00000 -0.00554 0.00000 0.00000 -0.00345 + 43 10D-1 0.00000 0.00000 -0.00554 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00066 0.00000 0.00000 + 45 10D-2 0.00000 0.00066 0.00000 0.00000 0.00052 + 46 11D 0 0.00367 0.00000 0.00000 -0.00723 0.00000 + 47 11D+1 0.00000 -0.00487 0.00000 0.00000 -0.00351 + 48 11D-1 0.00000 0.00000 -0.00487 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00051 0.00000 0.00000 + 50 11D-2 0.00000 0.00051 0.00000 0.00000 0.00053 + 51 3 H 1S -0.00937 0.00000 -0.03299 0.02383 0.00000 + 52 2S -0.00919 0.00000 -0.08479 0.02067 0.00000 + 53 3S 0.00028 0.00000 -0.00860 -0.00088 0.00000 + 54 4PX 0.00000 -0.00033 0.00000 0.00000 -0.00064 + 55 4PY 0.00034 0.00000 -0.00013 -0.00098 0.00000 + 56 4PZ 0.00167 0.00000 -0.00127 -0.00380 0.00000 + 57 5PX 0.00000 0.00298 0.00000 0.00000 0.00254 + 58 5PY 0.00159 0.00000 0.01655 -0.00360 0.00000 + 59 5PZ -0.00476 0.00000 -0.00624 0.01160 0.00000 + 60 4 H 1S -0.00937 -0.02857 0.01649 0.02383 -0.03099 + 61 2S -0.00919 -0.07343 0.04239 0.02067 -0.06037 + 62 3S 0.00028 -0.00745 0.00430 -0.00088 -0.00630 + 63 4PX 0.00030 -0.00018 -0.00008 -0.00085 0.00021 + 64 4PY -0.00017 -0.00008 -0.00028 0.00049 -0.00049 + 65 4PZ 0.00167 -0.00110 0.00064 -0.00380 -0.00108 + 66 5PX 0.00137 0.01316 -0.00588 -0.00312 0.01059 + 67 5PY -0.00079 -0.00588 0.00637 0.00180 -0.00464 + 68 5PZ -0.00476 -0.00540 0.00312 0.01160 -0.00414 + 69 5 H 1S -0.00937 0.02857 0.01649 0.02383 0.03099 + 70 2S -0.00919 0.07343 0.04239 0.02067 0.06037 + 71 3S 0.00028 0.00745 0.00430 -0.00088 0.00630 + 72 4PX -0.00030 -0.00018 0.00008 0.00085 0.00021 + 73 4PY -0.00017 0.00008 -0.00028 0.00049 0.00049 + 74 4PZ 0.00167 0.00110 0.00064 -0.00380 0.00108 + 75 5PX -0.00137 0.01316 0.00588 0.00312 0.01059 + 76 5PY -0.00079 0.00588 0.00637 0.00180 0.00464 + 77 5PZ -0.00476 0.00540 0.00312 0.01160 0.00414 + 36 37 38 39 40 + 36 8PY 0.23439 + 37 8PZ 0.00000 0.08016 + 38 9PX 0.00000 0.00000 0.00207 + 39 9PY 0.02115 0.00000 0.00000 0.00207 + 40 9PZ 0.00000 -0.00038 0.00000 0.00000 0.00008 + 41 10D 0 0.00000 -0.01597 0.00000 0.00000 0.00023 + 42 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 43 10D-1 -0.00345 0.00000 0.00000 -0.00001 0.00000 + 44 10D+2 0.00052 0.00000 0.00000 0.00006 0.00000 + 45 10D-2 0.00000 0.00000 0.00006 0.00000 0.00000 + 46 11D 0 0.00000 -0.00408 0.00000 0.00000 0.00011 + 47 11D+1 0.00000 0.00000 -0.00025 0.00000 0.00000 + 48 11D-1 -0.00351 0.00000 0.00000 -0.00025 0.00000 + 49 11D+2 0.00053 0.00000 0.00000 0.00011 0.00000 + 50 11D-2 0.00000 0.00000 0.00011 0.00000 0.00000 + 51 3 H 1S -0.03578 0.01758 0.00000 -0.00798 0.00159 + 52 2S -0.06971 0.01304 0.00000 -0.00895 0.00017 + 53 3S -0.00727 -0.00037 0.00000 -0.00101 0.00000 + 54 4PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 55 4PY 0.00050 -0.00108 0.00000 0.00030 -0.00021 + 56 4PZ -0.00124 -0.00202 0.00000 -0.00024 0.00006 + 57 5PX 0.00000 0.00000 0.00036 0.00000 0.00000 + 58 5PY 0.01327 -0.00235 0.00000 0.00157 -0.00006 + 59 5PZ -0.00478 0.00643 0.00000 -0.00048 -0.00008 + 60 4 H 1S 0.01789 0.01758 -0.00691 0.00399 0.00159 + 61 2S 0.03486 0.01304 -0.00775 0.00447 0.00017 + 62 3S 0.00363 -0.00037 -0.00088 0.00051 0.00000 + 63 4PX -0.00049 -0.00093 0.00017 -0.00023 -0.00018 + 64 4PY -0.00036 0.00054 -0.00023 -0.00010 0.00010 + 65 4PZ 0.00062 -0.00202 -0.00020 0.00012 0.00006 + 66 5PX -0.00464 -0.00204 0.00127 -0.00052 -0.00005 + 67 5PY 0.00523 0.00118 -0.00052 0.00067 0.00003 + 68 5PZ 0.00239 0.00643 -0.00041 0.00024 -0.00008 + 69 5 H 1S 0.01789 0.01758 0.00691 0.00399 0.00159 + 70 2S 0.03486 0.01304 0.00775 0.00447 0.00017 + 71 3S 0.00363 -0.00037 0.00088 0.00051 0.00000 + 72 4PX 0.00049 0.00093 0.00017 0.00023 0.00018 + 73 4PY -0.00036 0.00054 0.00023 -0.00010 0.00010 + 74 4PZ 0.00062 -0.00202 0.00020 0.00012 0.00006 + 75 5PX 0.00464 0.00204 0.00127 0.00052 0.00005 + 76 5PY 0.00523 0.00118 0.00052 0.00067 0.00003 + 77 5PZ 0.00239 0.00643 0.00041 0.00024 -0.00008 + 41 42 43 44 45 + 41 10D 0 0.00354 + 42 10D+1 0.00000 0.00059 + 43 10D-1 0.00000 0.00000 0.00059 + 44 10D+2 0.00000 0.00000 0.00001 0.00000 + 45 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 46 11D 0 0.00097 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00016 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00016 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00010 0.00000 0.00000 + 50 11D-2 0.00000 0.00010 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00013 0.00000 -0.00804 -0.00036 0.00000 + 52 2S -0.00198 0.00000 -0.00377 -0.00031 0.00000 + 53 3S 0.00009 0.00000 -0.00053 -0.00004 0.00000 + 54 4PX 0.00000 -0.00030 0.00000 0.00000 -0.00001 + 55 4PY -0.00025 0.00000 0.00046 0.00002 0.00000 + 56 4PZ 0.00051 0.00000 -0.00020 -0.00001 0.00000 + 57 5PX 0.00000 0.00021 0.00000 0.00000 0.00001 + 58 5PY 0.00030 0.00000 0.00048 0.00005 0.00000 + 59 5PZ -0.00138 0.00000 -0.00001 -0.00001 0.00000 + 60 4 H 1S 0.00013 -0.00696 0.00402 0.00018 -0.00031 + 61 2S -0.00198 -0.00327 0.00189 0.00015 -0.00027 + 62 3S 0.00009 -0.00046 0.00027 0.00002 -0.00003 + 63 4PX -0.00021 0.00027 -0.00033 -0.00001 0.00001 + 64 4PY 0.00012 -0.00033 -0.00011 0.00000 -0.00001 + 65 4PZ 0.00051 -0.00018 0.00010 0.00000 -0.00001 + 66 5PX 0.00026 0.00041 -0.00012 -0.00002 0.00004 + 67 5PY -0.00015 -0.00012 0.00027 0.00002 -0.00002 + 68 5PZ -0.00138 -0.00001 0.00001 0.00001 -0.00001 + 69 5 H 1S 0.00013 0.00696 0.00402 0.00018 0.00031 + 70 2S -0.00198 0.00327 0.00189 0.00015 0.00027 + 71 3S 0.00009 0.00046 0.00027 0.00002 0.00003 + 72 4PX 0.00021 0.00027 0.00033 0.00001 0.00001 + 73 4PY 0.00012 0.00033 -0.00011 0.00000 0.00001 + 74 4PZ 0.00051 0.00018 0.00010 0.00000 0.00001 + 75 5PX -0.00026 0.00041 0.00012 0.00002 0.00004 + 76 5PY -0.00015 0.00012 0.00027 0.00002 0.00002 + 77 5PZ -0.00138 0.00001 0.00001 0.00001 0.00001 + 46 47 48 49 50 + 46 11D 0 0.00035 + 47 11D+1 0.00000 0.00008 + 48 11D-1 0.00000 0.00000 0.00008 + 49 11D+2 0.00000 0.00000 0.00001 0.00002 + 50 11D-2 0.00000 0.00001 0.00000 0.00000 0.00002 + 51 3 H 1S 0.00074 0.00000 -0.00124 -0.00183 0.00000 + 52 2S -0.00054 0.00000 0.00005 -0.00114 0.00000 + 53 3S 0.00001 0.00000 -0.00002 -0.00015 0.00000 + 54 4PX 0.00000 -0.00005 0.00000 0.00000 -0.00006 + 55 4PY -0.00016 0.00000 0.00009 0.00010 0.00000 + 56 4PZ 0.00016 0.00000 -0.00003 -0.00005 0.00000 + 57 5PX 0.00000 0.00001 0.00000 0.00000 0.00006 + 58 5PY 0.00007 0.00000 -0.00006 0.00017 0.00000 + 59 5PZ -0.00039 0.00000 0.00005 -0.00003 0.00000 + 60 4 H 1S 0.00074 -0.00107 0.00062 0.00091 -0.00158 + 61 2S -0.00054 0.00004 -0.00002 0.00057 -0.00098 + 62 3S 0.00001 -0.00002 0.00001 0.00007 -0.00013 + 63 4PX -0.00014 0.00005 -0.00006 -0.00007 0.00006 + 64 4PY 0.00008 -0.00006 -0.00002 -0.00002 -0.00007 + 65 4PZ 0.00016 -0.00002 0.00001 0.00002 -0.00004 + 66 5PX 0.00006 -0.00004 0.00003 -0.00005 0.00014 + 67 5PY -0.00004 0.00003 -0.00001 0.00008 -0.00005 + 68 5PZ -0.00039 0.00005 -0.00003 0.00001 -0.00002 + 69 5 H 1S 0.00074 0.00107 0.00062 0.00091 0.00158 + 70 2S -0.00054 -0.00004 -0.00002 0.00057 0.00098 + 71 3S 0.00001 0.00002 0.00001 0.00007 0.00013 + 72 4PX 0.00014 0.00005 0.00006 0.00007 0.00006 + 73 4PY 0.00008 0.00006 -0.00002 -0.00002 0.00007 + 74 4PZ 0.00016 0.00002 0.00001 0.00002 0.00004 + 75 5PX -0.00006 -0.00004 -0.00003 0.00005 0.00014 + 76 5PY -0.00004 -0.00003 -0.00001 0.00008 0.00005 + 77 5PZ -0.00039 -0.00005 -0.00003 0.00001 0.00002 + 51 52 53 54 55 + 51 3 H 1S 0.19206 + 52 2S 0.09977 0.06859 + 53 3S 0.01152 0.00795 0.00100 + 54 4PX 0.00000 0.00000 0.00000 0.00018 + 55 4PY -0.01349 -0.00567 -0.00060 0.00000 0.00114 + 56 4PZ 0.00447 0.00221 0.00031 0.00000 -0.00032 + 57 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000 + 58 5PY -0.01579 -0.01103 -0.00123 0.00000 0.00095 + 59 5PZ 0.00285 0.00326 0.00023 0.00000 -0.00008 + 60 4 H 1S -0.01991 -0.03037 -0.00536 0.00431 -0.00237 + 61 2S -0.03037 -0.02650 -0.00382 0.00254 0.00072 + 62 3S -0.00536 -0.00382 -0.00048 0.00033 0.00025 + 63 4PX 0.00010 0.00189 0.00038 -0.00015 0.00036 + 64 4PY 0.00492 0.00184 0.00017 0.00019 -0.00047 + 65 4PZ -0.00110 -0.00131 -0.00014 0.00011 -0.00003 + 66 5PX 0.00099 0.00208 0.00034 -0.00035 0.00013 + 67 5PY -0.00482 -0.00412 -0.00057 0.00012 0.00014 + 68 5PZ -0.00020 0.00003 -0.00014 0.00005 0.00004 + 69 5 H 1S -0.01991 -0.03037 -0.00536 -0.00431 -0.00237 + 70 2S -0.03037 -0.02650 -0.00382 -0.00254 0.00072 + 71 3S -0.00536 -0.00382 -0.00048 -0.00033 0.00025 + 72 4PX -0.00010 -0.00189 -0.00038 -0.00015 -0.00036 + 73 4PY 0.00492 0.00184 0.00017 -0.00019 -0.00047 + 74 4PZ -0.00110 -0.00131 -0.00014 -0.00011 -0.00003 + 75 5PX -0.00099 -0.00208 -0.00034 -0.00035 -0.00013 + 76 5PY -0.00482 -0.00412 -0.00057 -0.00012 0.00014 + 77 5PZ -0.00020 0.00003 -0.00014 -0.00005 0.00004 + 56 57 58 59 60 + 56 4PZ 0.00019 + 57 5PX 0.00000 0.00014 + 58 5PY -0.00034 0.00000 0.00183 + 59 5PZ -0.00014 0.00000 -0.00056 0.00068 + 60 4 H 1S -0.00110 -0.00368 0.00326 -0.00020 0.19206 + 61 2S -0.00131 -0.00253 0.00386 0.00003 0.09977 + 62 3S -0.00014 -0.00032 0.00058 -0.00014 0.01152 + 63 4PX 0.00003 0.00012 -0.00014 0.00006 -0.01168 + 64 4PY 0.00011 -0.00016 -0.00034 0.00003 0.00675 + 65 4PZ 0.00004 -0.00010 0.00018 -0.00022 0.00447 + 66 5PX 0.00011 0.00037 -0.00029 -0.00004 -0.01367 + 67 5PY -0.00017 -0.00013 0.00061 -0.00006 0.00789 + 68 5PZ -0.00022 -0.00008 0.00000 0.00052 0.00285 + 69 5 H 1S -0.00110 0.00368 0.00326 -0.00020 -0.01991 + 70 2S -0.00131 0.00253 0.00386 0.00003 -0.03037 + 71 3S -0.00014 0.00032 0.00058 -0.00014 -0.00536 + 72 4PX -0.00003 0.00012 0.00014 -0.00006 0.00421 + 73 4PY 0.00011 0.00016 -0.00034 0.00003 -0.00255 + 74 4PZ 0.00004 0.00010 0.00018 -0.00022 -0.00110 + 75 5PX -0.00011 0.00037 0.00029 0.00004 -0.00467 + 76 5PY -0.00017 0.00013 0.00061 -0.00006 0.00155 + 77 5PZ -0.00022 0.00008 0.00000 0.00052 -0.00020 + 61 62 63 64 65 + 61 2S 0.06859 + 62 3S 0.00795 0.00100 + 63 4PX -0.00491 -0.00052 0.00090 + 64 4PY 0.00283 0.00030 -0.00042 0.00042 + 65 4PZ 0.00221 0.00031 -0.00028 0.00016 0.00019 + 66 5PX -0.00955 -0.00107 0.00068 -0.00047 -0.00030 + 67 5PY 0.00552 0.00062 -0.00047 0.00013 0.00017 + 68 5PZ 0.00326 0.00023 -0.00007 0.00004 -0.00014 + 69 5 H 1S -0.03037 -0.00536 -0.00421 -0.00255 -0.00110 + 70 2S -0.02650 -0.00382 -0.00064 -0.00256 -0.00131 + 71 3S -0.00382 -0.00048 0.00005 -0.00041 -0.00014 + 72 4PX 0.00064 -0.00005 -0.00063 0.00008 0.00008 + 73 4PY -0.00256 -0.00041 -0.00008 0.00000 -0.00008 + 74 4PZ -0.00131 -0.00014 -0.00008 -0.00008 0.00004 + 75 5PX -0.00461 -0.00066 -0.00009 -0.00027 -0.00020 + 76 5PY 0.00026 -0.00001 -0.00028 -0.00012 0.00000 + 77 5PZ 0.00003 -0.00014 0.00001 -0.00006 -0.00022 + 66 67 68 69 70 + 66 5PX 0.00141 + 67 5PY -0.00073 0.00056 + 68 5PZ -0.00049 0.00028 0.00068 + 69 5 H 1S 0.00467 0.00155 -0.00020 0.19206 + 70 2S 0.00461 0.00026 0.00003 0.09977 0.06859 + 71 3S 0.00066 -0.00001 -0.00014 0.01152 0.00795 + 72 4PX -0.00009 0.00028 -0.00001 0.01168 0.00491 + 73 4PY 0.00027 -0.00012 -0.00006 0.00675 0.00283 + 74 4PZ 0.00020 0.00000 -0.00022 0.00447 0.00221 + 75 5PX 0.00073 -0.00008 -0.00004 0.01367 0.00955 + 76 5PY 0.00008 0.00025 0.00007 0.00789 0.00552 + 77 5PZ 0.00004 0.00007 0.00052 0.00285 0.00326 + 71 72 73 74 75 + 71 3S 0.00100 + 72 4PX 0.00052 0.00090 + 73 4PY 0.00030 0.00042 0.00042 + 74 4PZ 0.00031 0.00028 0.00016 0.00019 + 75 5PX 0.00107 0.00068 0.00047 0.00030 0.00141 + 76 5PY 0.00062 0.00047 0.00013 0.00017 0.00073 + 77 5PZ 0.00023 0.00007 0.00004 -0.00014 0.00049 + 76 77 + 76 5PY 0.00056 + 77 5PZ 0.00028 0.00068 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06037 + 2 2S -0.02112 0.29398 + 3 3S -0.02547 0.13424 0.12748 + 4 4S -0.00225 0.00852 0.01098 0.00289 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.40267 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.07390 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00113 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 -0.00002 0.00007 0.00000 + 25 2S 0.00000 -0.00001 0.00059 -0.00193 0.00000 + 26 3S 0.00000 -0.00052 -0.00247 0.00531 0.00000 + 27 4S 0.00047 -0.00552 -0.01826 0.01012 0.00000 + 28 5S 0.00108 -0.00843 -0.01759 -0.00152 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 -0.00021 -0.00155 -0.00007 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00078 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ -0.00032 0.01046 0.03434 0.00119 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00579 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ -0.00121 0.01473 0.04662 0.00231 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00168 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00027 -0.00217 -0.00208 -0.00035 0.00000 + 41 10D 0 -0.00012 0.00300 0.00295 0.00005 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00149 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00030 0.00363 0.00281 0.00010 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00094 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S -0.00386 0.05255 0.03032 0.00278 0.00000 + 52 2S 0.00035 0.01317 0.00219 -0.00052 0.00000 + 53 3S 0.00006 0.00034 0.00051 -0.00005 0.00000 + 54 4PX 0.00000 0.00000 0.00000 0.00000 0.00266 + 55 4PY -0.00094 0.00763 0.00220 0.00007 0.00000 + 56 4PZ -0.00009 0.00067 0.00034 0.00001 0.00000 + 57 5PX 0.00000 0.00000 0.00000 0.00000 -0.00305 + 58 5PY 0.00014 0.00417 0.00104 0.00000 0.00000 + 59 5PZ 0.00025 -0.00098 -0.00158 -0.00009 0.00000 + 60 4 H 1S -0.00386 0.05255 0.03032 0.00278 0.09441 + 61 2S 0.00035 0.01317 0.00219 -0.00052 0.02946 + 62 3S 0.00006 0.00034 0.00051 -0.00005 0.00063 + 63 4PX -0.00070 0.00572 0.00165 0.00005 0.00215 + 64 4PY -0.00023 0.00191 0.00055 0.00002 0.00320 + 65 4PZ -0.00009 0.00067 0.00034 0.00001 0.00125 + 66 5PX 0.00011 0.00313 0.00078 0.00000 -0.00255 + 67 5PY 0.00004 0.00104 0.00026 0.00000 0.00094 + 68 5PZ 0.00025 -0.00098 -0.00158 -0.00009 0.00027 + 69 5 H 1S -0.00386 0.05255 0.03032 0.00278 0.09441 + 70 2S 0.00035 0.01317 0.00219 -0.00052 0.02946 + 71 3S 0.00006 0.00034 0.00051 -0.00005 0.00063 + 72 4PX -0.00070 0.00572 0.00165 0.00005 0.00215 + 73 4PY -0.00023 0.00191 0.00055 0.00002 0.00320 + 74 4PZ -0.00009 0.00067 0.00034 0.00001 0.00125 + 75 5PX 0.00011 0.00313 0.00078 0.00000 -0.00255 + 76 5PY 0.00004 0.00104 0.00026 0.00000 0.00094 + 77 5PZ 0.00025 -0.00098 -0.00158 -0.00009 0.00027 + 6 7 8 9 10 + 6 5PY 0.40267 + 7 5PZ 0.00000 0.25975 + 8 6PX 0.00000 0.00000 0.05025 + 9 6PY 0.07390 0.00000 0.00000 0.05025 + 10 6PZ 0.00000 0.08344 0.00000 0.00000 0.11189 + 11 7PX 0.00000 0.00000 -0.00139 0.00000 0.00000 + 12 7PY -0.00113 0.00000 0.00000 -0.00139 0.00000 + 13 7PZ 0.00000 0.00196 0.00000 0.00000 0.00634 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00001 0.00000 0.00000 -0.00027 + 25 2S 0.00000 -0.00028 0.00000 0.00000 0.00848 + 26 3S 0.00000 0.00556 0.00000 0.00000 -0.01312 + 27 4S 0.00000 0.00037 0.00000 0.00000 -0.04759 + 28 5S 0.00000 -0.00399 0.00000 0.00000 -0.01371 + 29 6PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 30 6PY 0.00001 0.00000 0.00000 -0.00018 0.00000 + 31 6PZ 0.00000 -0.00160 0.00000 0.00000 -0.00363 + 32 7PX 0.00000 0.00000 0.00497 0.00000 0.00000 + 33 7PY -0.00078 0.00000 0.00000 0.00497 0.00000 + 34 7PZ 0.00000 0.05779 0.00000 0.00000 0.06353 + 35 8PX 0.00000 0.00000 0.00627 0.00000 0.00000 + 36 8PY -0.00579 0.00000 0.00000 0.00627 0.00000 + 37 8PZ 0.00000 0.04710 0.00000 0.00000 0.04306 + 38 9PX 0.00000 0.00000 -0.00117 0.00000 0.00000 + 39 9PY -0.00168 0.00000 0.00000 -0.00117 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 41 10D 0 0.00000 0.00729 0.00000 0.00000 0.00181 + 42 10D+1 0.00000 0.00000 0.00114 0.00000 0.00000 + 43 10D-1 0.00149 0.00000 0.00000 0.00114 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00186 0.00000 0.00000 -0.00004 + 47 11D+1 0.00000 0.00000 0.00084 0.00000 0.00000 + 48 11D-1 0.00094 0.00000 0.00000 0.00084 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.12588 0.01113 0.00000 0.06096 0.00589 + 52 2S 0.03929 0.00294 0.00000 0.03055 0.00347 + 53 3S 0.00084 0.00000 0.00000 0.00117 -0.00004 + 54 4PX 0.00000 0.00000 0.00121 0.00000 0.00000 + 55 4PY 0.00624 0.00159 0.00000 -0.00008 0.00022 + 56 4PZ 0.00166 0.00062 0.00000 0.00027 0.00082 + 57 5PX 0.00000 0.00000 -0.00230 0.00000 0.00000 + 58 5PY -0.00114 0.00078 0.00000 -0.00267 0.00051 + 59 5PZ 0.00036 -0.00437 0.00000 0.00011 -0.00711 + 60 4 H 1S 0.03147 0.01113 0.04572 0.01524 0.00589 + 61 2S 0.00982 0.00294 0.02291 0.00764 0.00347 + 62 3S 0.00021 0.00000 0.00088 0.00029 -0.00004 + 63 4PX 0.00320 0.00119 -0.00030 0.00054 0.00016 + 64 4PY 0.00036 0.00040 0.00054 0.00034 0.00005 + 65 4PZ 0.00042 0.00062 0.00020 0.00007 0.00082 + 66 5PX 0.00094 0.00059 -0.00297 0.00039 0.00039 + 67 5PY -0.00351 0.00020 0.00039 -0.00278 0.00013 + 68 5PZ 0.00009 -0.00437 0.00008 0.00003 -0.00711 + 69 5 H 1S 0.03147 0.01113 0.04572 0.01524 0.00589 + 70 2S 0.00982 0.00294 0.02291 0.00764 0.00347 + 71 3S 0.00021 0.00000 0.00088 0.00029 -0.00004 + 72 4PX 0.00320 0.00119 -0.00030 0.00054 0.00016 + 73 4PY 0.00036 0.00040 0.00054 0.00034 0.00005 + 74 4PZ 0.00042 0.00062 0.00020 0.00007 0.00082 + 75 5PX 0.00094 0.00059 -0.00297 0.00039 0.00039 + 76 5PY -0.00351 0.00020 0.00039 -0.00278 0.00013 + 77 5PZ 0.00009 -0.00437 0.00008 0.00003 -0.00711 + 11 12 13 14 15 + 11 7PX 0.00017 + 12 7PY 0.00000 0.00017 + 13 7PZ 0.00000 0.00000 0.00126 + 14 8D 0 0.00000 0.00000 0.00000 0.00410 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00134 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00012 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00010 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 -0.00001 0.00001 0.00000 + 25 2S 0.00000 0.00000 0.00032 -0.00024 0.00000 + 26 3S 0.00000 0.00000 -0.00108 0.00251 0.00000 + 27 4S 0.00000 0.00000 -0.00447 0.00141 0.00000 + 28 5S 0.00000 0.00000 -0.00245 -0.00017 0.00000 + 29 6PX -0.00002 0.00000 0.00000 0.00000 -0.00008 + 30 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00001 -0.00053 0.00000 + 32 7PX 0.00059 0.00000 0.00000 0.00000 0.00308 + 33 7PY 0.00000 0.00059 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.00036 0.01042 0.00000 + 35 8PX 0.00175 0.00000 0.00000 0.00000 0.00413 + 36 8PY 0.00000 0.00175 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00128 0.00211 0.00000 + 38 9PX 0.00047 0.00000 0.00000 0.00000 0.00012 + 39 9PY 0.00000 0.00047 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00008 0.00001 0.00000 + 41 10D 0 0.00000 0.00000 -0.00007 0.00118 0.00000 + 42 10D+1 -0.00001 0.00000 0.00000 0.00000 -0.00001 + 43 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.00009 0.00004 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00008 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00000 -0.00148 -0.00013 0.00104 0.00000 + 52 2S 0.00000 -0.00190 0.00014 0.00014 0.00000 + 53 3S 0.00000 -0.00017 -0.00001 0.00000 0.00000 + 54 4PX -0.00002 0.00000 0.00000 0.00000 0.00004 + 55 4PY 0.00000 0.00003 0.00000 -0.00001 0.00000 + 56 4PZ 0.00000 0.00000 0.00005 -0.00015 0.00000 + 57 5PX 0.00012 0.00000 0.00000 0.00000 -0.00003 + 58 5PY 0.00000 0.00030 0.00001 -0.00008 0.00000 + 59 5PZ 0.00000 -0.00001 -0.00058 0.00020 0.00000 + 60 4 H 1S -0.00111 -0.00037 -0.00013 0.00104 0.00154 + 61 2S -0.00143 -0.00048 0.00014 0.00014 0.00032 + 62 3S -0.00013 -0.00004 -0.00001 0.00000 0.00000 + 63 4PX 0.00002 0.00000 0.00000 -0.00001 0.00002 + 64 4PY 0.00000 -0.00001 0.00000 0.00000 0.00004 + 65 4PZ 0.00000 0.00000 0.00005 -0.00015 -0.00007 + 66 5PX 0.00026 -0.00001 0.00000 -0.00006 -0.00004 + 67 5PY -0.00001 0.00017 0.00000 -0.00002 0.00002 + 68 5PZ 0.00000 0.00000 -0.00058 0.00020 -0.00008 + 69 5 H 1S -0.00111 -0.00037 -0.00013 0.00104 0.00154 + 70 2S -0.00143 -0.00048 0.00014 0.00014 0.00032 + 71 3S -0.00013 -0.00004 -0.00001 0.00000 0.00000 + 72 4PX 0.00002 0.00000 0.00000 -0.00001 0.00002 + 73 4PY 0.00000 -0.00001 0.00000 0.00000 0.00004 + 74 4PZ 0.00000 0.00000 0.00005 -0.00015 -0.00007 + 75 5PX 0.00026 -0.00001 0.00000 -0.00006 -0.00004 + 76 5PY -0.00001 0.00017 0.00000 -0.00002 0.00002 + 77 5PZ 0.00000 0.00000 -0.00058 0.00020 -0.00008 + 16 17 18 19 20 + 16 8D-1 0.00134 + 17 8D+2 0.00000 0.00125 + 18 8D-2 0.00000 0.00000 0.00125 + 19 9D 0 0.00000 0.00000 0.00000 0.00101 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00018 + 21 9D-1 0.00010 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00058 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00058 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 -0.00017 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00471 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00819 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.01124 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00051 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00021 + 30 6PY -0.00008 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00276 + 33 7PY 0.00308 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00171 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00346 + 36 8PY 0.00413 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00011 + 39 9PY 0.00012 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00008 + 43 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00006 + 48 11D-1 0.00008 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00003 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 51 3 H 1S 0.00205 0.00594 0.00000 -0.00031 0.00000 + 52 2S 0.00043 0.00072 0.00000 -0.00007 0.00000 + 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 4PX 0.00000 0.00000 -0.00028 0.00000 -0.00002 + 55 4PY 0.00008 0.00008 0.00000 0.00004 0.00000 + 56 4PZ -0.00009 0.00008 0.00000 -0.00003 0.00000 + 57 5PX 0.00000 0.00000 0.00012 0.00000 0.00001 + 58 5PY -0.00002 -0.00021 0.00000 0.00005 0.00000 + 59 5PZ -0.00011 0.00001 0.00000 0.00007 0.00000 + 60 4 H 1S 0.00051 0.00149 0.00446 -0.00031 -0.00062 + 61 2S 0.00011 0.00018 0.00054 -0.00007 -0.00008 + 62 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 4PX 0.00004 -0.00011 0.00010 0.00003 0.00001 + 64 4PY 0.00001 -0.00009 -0.00011 0.00001 -0.00001 + 65 4PZ -0.00002 0.00002 0.00006 -0.00003 0.00002 + 66 5PX 0.00002 -0.00007 -0.00005 0.00004 0.00000 + 67 5PY -0.00004 0.00011 -0.00007 0.00001 0.00000 + 68 5PZ -0.00003 0.00000 0.00001 0.00007 -0.00003 + 69 5 H 1S 0.00051 0.00149 0.00446 -0.00031 -0.00062 + 70 2S 0.00011 0.00018 0.00054 -0.00007 -0.00008 + 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 4PX 0.00004 -0.00011 0.00010 0.00003 0.00001 + 73 4PY 0.00001 -0.00009 -0.00011 0.00001 -0.00001 + 74 4PZ -0.00002 0.00002 0.00006 -0.00003 0.00002 + 75 5PX 0.00002 -0.00007 -0.00005 0.00004 0.00000 + 76 5PY -0.00004 0.00011 -0.00007 0.00001 0.00000 + 77 5PZ -0.00003 0.00000 0.00001 0.00007 -0.00003 + 21 22 23 24 25 + 21 9D-1 0.00018 + 22 9D+2 0.00000 0.00118 + 23 9D-2 0.00000 0.00000 0.00118 + 24 2 Cl 1S 0.00000 0.00000 0.00000 2.17509 + 25 2S 0.00000 0.00000 0.00000 -0.17671 2.34474 + 26 3S 0.00000 0.00000 0.00000 -0.00315 -0.03465 + 27 4S 0.00000 0.00000 0.00000 0.00531 -0.13490 + 28 5S 0.00000 0.00000 0.00000 0.00011 -0.00315 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00021 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00276 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00346 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00008 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00006 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 -0.00008 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 -0.00008 0.00000 0.00000 + 51 3 H 1S -0.00083 -0.00536 0.00000 0.00000 0.00000 + 52 2S -0.00010 -0.00209 0.00000 -0.00002 0.00075 + 53 3S 0.00000 -0.00003 0.00000 -0.00001 0.00016 + 54 4PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 55 4PY 0.00000 0.00016 0.00000 0.00000 0.00000 + 56 4PZ 0.00003 -0.00003 0.00000 0.00000 0.00000 + 57 5PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 58 5PY 0.00000 0.00073 0.00000 -0.00001 0.00016 + 59 5PZ -0.00004 -0.00002 0.00000 -0.00001 0.00018 + 60 4 H 1S -0.00021 -0.00134 -0.00402 0.00000 0.00000 + 61 2S -0.00003 -0.00052 -0.00157 -0.00002 0.00075 + 62 3S 0.00000 -0.00001 -0.00002 -0.00001 0.00016 + 63 4PX -0.00001 0.00015 0.00003 0.00000 0.00000 + 64 4PY -0.00001 0.00005 0.00015 0.00000 0.00000 + 65 4PZ 0.00001 -0.00001 -0.00002 0.00000 0.00000 + 66 5PX 0.00000 0.00023 0.00024 0.00000 0.00012 + 67 5PY 0.00001 -0.00028 0.00023 0.00000 0.00004 + 68 5PZ -0.00001 0.00000 -0.00001 -0.00001 0.00018 + 69 5 H 1S -0.00021 -0.00134 -0.00402 0.00000 0.00000 + 70 2S -0.00003 -0.00052 -0.00157 -0.00002 0.00075 + 71 3S 0.00000 -0.00001 -0.00002 -0.00001 0.00016 + 72 4PX -0.00001 0.00015 0.00003 0.00000 0.00000 + 73 4PY -0.00001 0.00005 0.00015 0.00000 0.00000 + 74 4PZ 0.00001 -0.00001 -0.00002 0.00000 0.00000 + 75 5PX 0.00000 0.00023 0.00024 0.00000 0.00012 + 76 5PY 0.00001 -0.00028 0.00023 0.00000 0.00004 + 77 5PZ -0.00001 0.00000 -0.00001 -0.00001 0.00018 + 26 27 28 29 30 + 26 3S 0.48872 + 27 4S 0.48729 0.71819 + 28 5S 0.01702 0.04377 0.01426 + 29 6PX 0.00000 0.00000 0.00000 2.14048 + 30 6PY 0.00000 0.00000 0.00000 0.00000 2.14048 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.11705 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.11705 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.02259 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.02259 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00051 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00051 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S -0.00014 -0.00079 -0.00080 0.00000 0.00000 + 52 2S -0.00287 -0.00581 0.00088 0.00000 0.00026 + 53 3S -0.00052 -0.00127 -0.00027 0.00000 0.00002 + 54 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 4PY 0.00000 -0.00004 -0.00004 0.00000 0.00000 + 56 4PZ 0.00001 0.00000 -0.00009 0.00000 0.00000 + 57 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 58 5PY -0.00051 -0.00084 0.00003 0.00000 0.00000 + 59 5PZ -0.00097 -0.00043 0.00108 0.00000 0.00005 + 60 4 H 1S -0.00014 -0.00079 -0.00080 0.00000 0.00000 + 61 2S -0.00287 -0.00581 0.00088 0.00020 0.00007 + 62 3S -0.00052 -0.00127 -0.00027 0.00001 0.00000 + 63 4PX 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 64 4PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 + 65 4PZ 0.00001 0.00000 -0.00009 0.00000 0.00000 + 66 5PX -0.00038 -0.00063 0.00002 -0.00001 0.00001 + 67 5PY -0.00013 -0.00021 0.00001 0.00001 -0.00002 + 68 5PZ -0.00097 -0.00043 0.00108 0.00004 0.00001 + 69 5 H 1S -0.00014 -0.00079 -0.00080 0.00000 0.00000 + 70 2S -0.00287 -0.00581 0.00088 0.00020 0.00007 + 71 3S -0.00052 -0.00127 -0.00027 0.00001 0.00000 + 72 4PX 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 73 4PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 + 74 4PZ 0.00001 0.00000 -0.00009 0.00000 0.00000 + 75 5PX -0.00038 -0.00063 0.00002 -0.00001 0.00001 + 76 5PY -0.00013 -0.00021 0.00001 0.00001 -0.00002 + 77 5PZ -0.00097 -0.00043 0.00108 0.00004 0.00001 + 31 32 33 34 35 + 31 6PZ 2.09334 + 32 7PX 0.00000 0.83909 + 33 7PY 0.00000 0.00000 0.83909 + 34 7PZ -0.07619 0.00000 0.00000 0.53997 + 35 8PX 0.00000 0.38771 0.00000 0.00000 0.46879 + 36 8PY 0.00000 0.00000 0.38771 0.00000 0.00000 + 37 8PZ -0.01112 0.00000 0.00000 0.18076 0.00000 + 38 9PX 0.00000 0.01119 0.00000 0.00000 0.02679 + 39 9PY 0.00000 0.00000 0.01119 0.00000 0.00000 + 40 9PZ 0.00001 0.00000 0.00000 -0.00032 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00001 0.00000 -0.00047 -0.00070 0.00000 + 52 2S 0.00016 0.00000 -0.00769 -0.00388 0.00000 + 53 3S 0.00000 0.00000 -0.00041 0.00009 0.00000 + 54 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 55 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 56 4PZ 0.00000 0.00000 -0.00002 0.00012 0.00000 + 57 5PX 0.00000 0.00034 0.00000 0.00000 0.00110 + 58 5PY 0.00003 0.00000 0.00027 -0.00074 0.00000 + 59 5PZ 0.00017 0.00000 -0.00128 -0.00359 0.00000 + 60 4 H 1S 0.00001 -0.00035 -0.00012 -0.00070 -0.00417 + 61 2S 0.00016 -0.00577 -0.00192 -0.00388 -0.01708 + 62 3S 0.00000 -0.00030 -0.00010 0.00009 -0.00099 + 63 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 64 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 65 4PZ 0.00000 -0.00002 -0.00001 0.00012 -0.00014 + 66 5PX 0.00003 0.00054 -0.00025 -0.00055 0.00261 + 67 5PY 0.00001 -0.00025 0.00058 -0.00018 -0.00050 + 68 5PZ 0.00017 -0.00096 -0.00032 -0.00359 -0.00185 + 69 5 H 1S 0.00001 -0.00035 -0.00012 -0.00070 -0.00417 + 70 2S 0.00016 -0.00577 -0.00192 -0.00388 -0.01708 + 71 3S 0.00000 -0.00030 -0.00010 0.00009 -0.00099 + 72 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 73 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 74 4PZ 0.00000 -0.00002 -0.00001 0.00012 -0.00014 + 75 5PX 0.00003 0.00054 -0.00025 -0.00055 0.00261 + 76 5PY 0.00001 -0.00025 0.00058 -0.00018 -0.00050 + 77 5PZ 0.00017 -0.00096 -0.00032 -0.00359 -0.00185 + 36 37 38 39 40 + 36 8PY 0.46879 + 37 8PZ 0.00000 0.16033 + 38 9PX 0.00000 0.00000 0.00415 + 39 9PY 0.02679 0.00000 0.00000 0.00415 + 40 9PZ 0.00000 -0.00048 0.00000 0.00000 0.00016 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S -0.00556 -0.00566 0.00000 -0.00211 -0.00087 + 52 2S -0.02277 -0.00882 0.00000 -0.00468 -0.00019 + 53 3S -0.00132 0.00014 0.00000 -0.00044 0.00000 + 54 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 55 4PY 0.00000 -0.00016 0.00000 0.00003 -0.00002 + 56 4PZ -0.00019 0.00049 0.00000 -0.00002 0.00000 + 57 5PX 0.00000 0.00000 0.00025 0.00000 0.00000 + 58 5PY 0.00245 -0.00122 0.00000 0.00079 -0.00002 + 59 5PZ -0.00247 -0.00410 0.00000 -0.00018 0.00001 + 60 4 H 1S -0.00139 -0.00566 -0.00158 -0.00053 -0.00087 + 61 2S -0.00569 -0.00882 -0.00351 -0.00117 -0.00019 + 62 3S -0.00033 0.00014 -0.00033 -0.00011 0.00000 + 63 4PX -0.00002 -0.00012 0.00002 0.00000 -0.00001 + 64 4PY -0.00002 -0.00004 0.00000 -0.00001 0.00000 + 65 4PZ -0.00005 0.00049 -0.00002 -0.00001 0.00000 + 66 5PX -0.00050 -0.00091 0.00069 -0.00004 -0.00002 + 67 5PY 0.00194 -0.00030 -0.00004 0.00043 -0.00001 + 68 5PZ -0.00062 -0.00410 -0.00014 -0.00005 0.00001 + 69 5 H 1S -0.00139 -0.00566 -0.00158 -0.00053 -0.00087 + 70 2S -0.00569 -0.00882 -0.00351 -0.00117 -0.00019 + 71 3S -0.00033 0.00014 -0.00033 -0.00011 0.00000 + 72 4PX -0.00002 -0.00012 0.00002 0.00000 -0.00001 + 73 4PY -0.00002 -0.00004 0.00000 -0.00001 0.00000 + 74 4PZ -0.00005 0.00049 -0.00002 -0.00001 0.00000 + 75 5PX -0.00050 -0.00091 0.00069 -0.00004 -0.00002 + 76 5PY 0.00194 -0.00030 -0.00004 0.00043 -0.00001 + 77 5PZ -0.00062 -0.00410 -0.00014 -0.00005 0.00001 + 41 42 43 44 45 + 41 10D 0 0.00707 + 42 10D+1 0.00000 0.00118 + 43 10D-1 0.00000 0.00000 0.00118 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00115 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00019 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00019 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 51 3 H 1S 0.00000 0.00000 0.00026 0.00000 0.00000 + 52 2S -0.00019 0.00000 0.00034 0.00001 0.00000 + 53 3S 0.00000 0.00000 0.00001 0.00000 0.00000 + 54 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 4PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 56 4PZ 0.00002 0.00000 0.00001 0.00000 0.00000 + 57 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 58 5PY -0.00005 0.00000 -0.00001 0.00000 0.00000 + 59 5PZ -0.00014 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 0.00019 0.00006 0.00000 0.00000 + 61 2S -0.00019 0.00026 0.00009 0.00000 0.00001 + 62 3S 0.00000 0.00001 0.00000 0.00000 0.00000 + 63 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 4PZ 0.00002 0.00001 0.00000 0.00000 0.00000 + 66 5PX -0.00003 -0.00002 0.00001 0.00000 0.00000 + 67 5PY -0.00001 0.00001 -0.00003 0.00000 0.00000 + 68 5PZ -0.00014 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S 0.00000 0.00019 0.00006 0.00000 0.00000 + 70 2S -0.00019 0.00026 0.00009 0.00000 0.00001 + 71 3S 0.00000 0.00001 0.00000 0.00000 0.00000 + 72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 4PZ 0.00002 0.00001 0.00000 0.00000 0.00000 + 75 5PX -0.00003 -0.00002 0.00001 0.00000 0.00000 + 76 5PY -0.00001 0.00001 -0.00003 0.00000 0.00000 + 77 5PZ -0.00014 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00069 + 47 11D+1 0.00000 0.00015 + 48 11D-1 0.00000 0.00000 0.00015 + 49 11D+2 0.00000 0.00000 0.00000 0.00005 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00005 + 51 3 H 1S 0.00024 0.00000 0.00038 0.00013 0.00000 + 52 2S -0.00022 0.00000 -0.00002 0.00011 0.00000 + 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 55 4PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 56 4PZ 0.00003 0.00000 0.00001 0.00000 0.00000 + 57 5PX 0.00000 -0.00001 0.00000 0.00000 0.00001 + 58 5PY -0.00004 0.00000 0.00001 -0.00003 0.00000 + 59 5PZ -0.00005 0.00000 -0.00002 0.00000 0.00000 + 60 4 H 1S 0.00024 0.00028 0.00009 0.00003 0.00010 + 61 2S -0.00022 -0.00001 0.00000 0.00003 0.00008 + 62 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 4PX 0.00003 0.00000 0.00000 0.00000 0.00000 + 64 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 65 4PZ 0.00003 0.00001 0.00000 0.00000 0.00000 + 66 5PX -0.00003 0.00001 0.00000 -0.00001 -0.00001 + 67 5PY -0.00001 0.00000 0.00000 0.00001 -0.00001 + 68 5PZ -0.00005 -0.00002 -0.00001 0.00000 0.00000 + 69 5 H 1S 0.00024 0.00028 0.00009 0.00003 0.00010 + 70 2S -0.00022 -0.00001 0.00000 0.00003 0.00008 + 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 4PX 0.00003 0.00000 0.00000 0.00000 0.00000 + 73 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 74 4PZ 0.00003 0.00001 0.00000 0.00000 0.00000 + 75 5PX -0.00003 0.00001 0.00000 -0.00001 -0.00001 + 76 5PY -0.00001 0.00000 0.00000 0.00001 -0.00001 + 77 5PZ -0.00005 -0.00002 -0.00001 0.00000 0.00000 + 51 52 53 54 55 + 51 3 H 1S 0.38411 + 52 2S 0.13666 0.13718 + 53 3S 0.00699 0.01125 0.00199 + 54 4PX 0.00000 0.00000 0.00000 0.00035 + 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00228 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 0.00000 0.00000 -0.00014 0.00000 + 58 5PY 0.00000 0.00000 0.00000 0.00000 0.00089 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.00224 -0.01359 -0.00236 0.00032 0.00031 + 61 2S -0.01359 -0.02636 -0.00411 0.00037 -0.00018 + 62 3S -0.00236 -0.00411 -0.00081 0.00001 -0.00002 + 63 4PX -0.00001 -0.00028 -0.00002 0.00001 0.00004 + 64 4PY 0.00063 0.00047 0.00001 0.00002 0.00008 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00040 -0.00116 -0.00008 -0.00003 0.00004 + 67 5PY -0.00342 -0.00396 -0.00022 0.00003 -0.00003 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00224 -0.01359 -0.00236 0.00032 0.00031 + 70 2S -0.01359 -0.02636 -0.00411 0.00037 -0.00018 + 71 3S -0.00236 -0.00411 -0.00081 0.00001 -0.00002 + 72 4PX -0.00001 -0.00028 -0.00002 0.00001 0.00004 + 73 4PY 0.00063 0.00047 0.00001 0.00002 0.00008 + 74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 5PX -0.00040 -0.00116 -0.00008 -0.00003 0.00004 + 76 5PY -0.00342 -0.00396 -0.00022 0.00003 -0.00003 + 77 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 4PZ 0.00037 + 57 5PX 0.00000 0.00027 + 58 5PY 0.00000 0.00000 0.00366 + 59 5PZ -0.00013 0.00000 0.00000 0.00137 + 60 4 H 1S 0.00000 -0.00151 -0.00232 0.00000 0.38411 + 61 2S 0.00000 -0.00140 -0.00372 0.00000 0.13666 + 62 3S 0.00000 -0.00007 -0.00022 0.00000 0.00699 + 63 4PX 0.00000 0.00001 -0.00004 0.00000 0.00000 + 64 4PY 0.00000 -0.00004 0.00008 0.00000 0.00000 + 65 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 66 5PX 0.00000 0.00020 -0.00018 0.00000 0.00000 + 67 5PY 0.00000 -0.00008 -0.00012 0.00000 0.00000 + 68 5PZ -0.00005 0.00000 0.00000 0.00046 0.00000 + 69 5 H 1S 0.00000 -0.00151 -0.00232 0.00000 -0.00224 + 70 2S 0.00000 -0.00140 -0.00372 0.00000 -0.01359 + 71 3S 0.00000 -0.00007 -0.00022 0.00000 -0.00236 + 72 4PX 0.00000 0.00001 -0.00004 0.00000 0.00063 + 73 4PY 0.00000 -0.00004 0.00008 0.00000 0.00000 + 74 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 75 5PX 0.00000 0.00020 -0.00018 0.00000 -0.00382 + 76 5PY 0.00000 -0.00008 -0.00012 0.00000 0.00000 + 77 5PZ -0.00005 0.00000 0.00000 0.00046 0.00000 + 61 62 63 64 65 + 61 2S 0.13718 + 62 3S 0.01125 0.00199 + 63 4PX 0.00000 0.00000 0.00180 + 64 4PY 0.00000 0.00000 0.00000 0.00084 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00037 + 66 5PX 0.00000 0.00000 0.00063 0.00000 0.00000 + 67 5PY 0.00000 0.00000 0.00000 0.00012 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 + 69 5 H 1S -0.01359 -0.00236 0.00063 0.00000 0.00000 + 70 2S -0.02636 -0.00411 0.00019 0.00000 0.00000 + 71 3S -0.00411 -0.00081 0.00000 0.00000 0.00000 + 72 4PX 0.00019 0.00000 0.00014 0.00000 0.00000 + 73 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 5PX -0.00512 -0.00029 0.00004 0.00000 0.00000 + 76 5PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 77 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 66 67 68 69 70 + 66 5PX 0.00282 + 67 5PY 0.00000 0.00112 + 68 5PZ 0.00000 0.00000 0.00137 + 69 5 H 1S -0.00382 0.00000 0.00000 0.38411 + 70 2S -0.00512 0.00000 0.00000 0.13666 0.13718 + 71 3S -0.00029 0.00000 0.00000 0.00699 0.01125 + 72 4PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 73 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 74 4PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 75 5PX -0.00040 0.00000 0.00000 0.00000 0.00000 + 76 5PY 0.00000 0.00022 0.00000 0.00000 0.00000 + 77 5PZ 0.00000 0.00000 0.00046 0.00000 0.00000 + 71 72 73 74 75 + 71 3S 0.00199 + 72 4PX 0.00000 0.00180 + 73 4PY 0.00000 0.00000 0.00084 + 74 4PZ 0.00000 0.00000 0.00000 0.00037 + 75 5PX 0.00000 0.00063 0.00000 0.00000 0.00282 + 76 5PY 0.00000 0.00000 0.00012 0.00000 0.00000 + 77 5PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 76 77 + 76 5PY 0.00112 + 77 5PZ 0.00000 0.00137 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99915 0.99958 0.99958 0.00000 + 2 2S 0.66322 0.33161 0.33161 0.00000 + 3 3S 0.39766 0.19883 0.19883 0.00000 + 4 4S 0.04202 0.02101 0.02101 0.00000 + 5 5PX 0.72875 0.36438 0.36438 0.00000 + 6 5PY 0.72875 0.36438 0.36438 0.00000 + 7 5PZ 0.49734 0.24867 0.24867 0.00000 + 8 6PX 0.26847 0.13423 0.13423 0.00000 + 9 6PY 0.26847 0.13423 0.13423 0.00000 + 10 6PZ 0.25150 0.12575 0.12575 0.00000 + 11 7PX -0.00430 -0.00215 -0.00215 0.00000 + 12 7PY -0.00430 -0.00215 -0.00215 0.00000 + 13 7PZ -0.00141 -0.00071 -0.00071 0.00000 + 14 8D 0 0.02442 0.01221 0.01221 0.00000 + 15 8D+1 0.01229 0.00615 0.00615 0.00000 + 16 8D-1 0.01229 0.00615 0.00615 0.00000 + 17 8D+2 0.01041 0.00520 0.00520 0.00000 + 18 8D-2 0.01041 0.00520 0.00520 0.00000 + 19 9D 0 -0.01380 -0.00690 -0.00690 0.00000 + 20 9D+1 0.00512 0.00256 0.00256 0.00000 + 21 9D-1 0.00512 0.00256 0.00256 0.00000 + 22 9D+2 -0.00957 -0.00479 -0.00479 0.00000 + 23 9D-2 -0.00957 -0.00479 -0.00479 0.00000 + 24 2 Cl 1S 2.00014 1.00007 1.00007 0.00000 + 25 2S 2.01073 1.00537 1.00537 0.00000 + 26 3S 0.92823 0.46411 0.46411 0.00000 + 27 4S 1.01739 0.50870 0.50870 0.00000 + 28 5S 0.02709 0.01354 0.01354 0.00000 + 29 6PX 2.00035 1.00017 1.00017 0.00000 + 30 6PY 2.00035 1.00017 1.00017 0.00000 + 31 6PZ 1.99942 0.99971 0.99971 0.00000 + 32 7PX 1.11770 0.55885 0.55885 0.00000 + 33 7PY 1.11770 0.55885 0.55885 0.00000 + 34 7PZ 0.79681 0.39840 0.39840 0.00000 + 35 8PX 0.82731 0.41365 0.41365 0.00000 + 36 8PY 0.82731 0.41365 0.41365 0.00000 + 37 8PZ 0.42456 0.21228 0.21228 0.00000 + 38 9PX 0.02988 0.01494 0.01494 0.00000 + 39 9PY 0.02988 0.01494 0.01494 0.00000 + 40 9PZ -0.00813 -0.00406 -0.00406 0.00000 + 41 10D 0 0.02327 0.01164 0.01164 0.00000 + 42 10D+1 0.00496 0.00248 0.00248 0.00000 + 43 10D-1 0.00496 0.00248 0.00248 0.00000 + 44 10D+2 0.00002 0.00001 0.00001 0.00000 + 45 10D-2 0.00002 0.00001 0.00001 0.00000 + 46 11D 0 0.00987 0.00493 0.00493 0.00000 + 47 11D+1 0.00279 0.00140 0.00140 0.00000 + 48 11D-1 0.00279 0.00140 0.00140 0.00000 + 49 11D+2 0.00034 0.00017 0.00017 0.00000 + 50 11D-2 0.00034 0.00017 0.00017 0.00000 + 51 3 H 1S 0.75551 0.37776 0.37776 0.00000 + 52 2S 0.22114 0.11057 0.11057 0.00000 + 53 3S 0.00389 0.00194 0.00194 0.00000 + 54 4PX 0.00543 0.00271 0.00271 0.00000 + 55 4PY 0.02072 0.01036 0.01036 0.00000 + 56 4PZ 0.00469 0.00235 0.00235 0.00000 + 57 5PX -0.00942 -0.00471 -0.00471 0.00000 + 58 5PY -0.00453 -0.00227 -0.00227 0.00000 + 59 5PZ -0.02358 -0.01179 -0.01179 0.00000 + 60 4 H 1S 0.75551 0.37776 0.37776 0.00000 + 61 2S 0.22114 0.11057 0.11057 0.00000 + 62 3S 0.00389 0.00194 0.00194 0.00000 + 63 4PX 0.01690 0.00845 0.00845 0.00000 + 64 4PY 0.00925 0.00462 0.00462 0.00000 + 65 4PZ 0.00469 0.00235 0.00235 0.00000 + 66 5PX -0.00576 -0.00288 -0.00288 0.00000 + 67 5PY -0.00820 -0.00410 -0.00410 0.00000 + 68 5PZ -0.02358 -0.01179 -0.01179 0.00000 + 69 5 H 1S 0.75551 0.37776 0.37776 0.00000 + 70 2S 0.22114 0.11057 0.11057 0.00000 + 71 3S 0.00389 0.00194 0.00194 0.00000 + 72 4PX 0.01690 0.00845 0.00845 0.00000 + 73 4PY 0.00925 0.00462 0.00462 0.00000 + 74 4PZ 0.00469 0.00235 0.00235 0.00000 + 75 5PX -0.00576 -0.00288 -0.00288 0.00000 + 76 5PY -0.00820 -0.00410 -0.00410 0.00000 + 77 5PZ -0.02358 -0.01179 -0.01179 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.453957 0.265955 0.387499 0.387499 0.387499 + 2 Cl 0.265955 17.182847 -0.084242 -0.084242 -0.084242 + 3 H 0.387499 -0.084242 0.842644 -0.086032 -0.086032 + 4 H 0.387499 -0.084242 -0.086032 0.842644 -0.086032 + 5 H 0.387499 -0.084242 -0.086032 -0.086032 0.842644 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.117589 0.000000 + 2 Cl -0.196076 0.000000 + 3 H 0.026162 0.000000 + 4 H 0.026162 0.000000 + 5 H 0.026162 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.196076 0.000000 + 2 Cl -0.196076 0.000000 + Electronic spatial extent (au): = 132.5862 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2254 Tot= 2.2254 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.1122 YY= -20.1122 ZZ= -18.1647 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6492 YY= -0.6492 ZZ= 1.2983 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.8656 ZZZ= 1.4684 XYY= 0.0000 + XXY= -0.8656 XXZ= -1.2588 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2588 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -28.8144 YYYY= -28.8144 ZZZZ= -117.9063 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2701 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.6048 XXZZ= -24.5223 YYZZ= -24.5223 + XXYZ= 1.2701 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.099276396429D+01 E-N=-1.288435796030D+03 KE= 4.990410120764D+02 + Symmetry A' KE= 4.512851780810D+02 + Symmetry A" KE= 4.775583399539D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -104.824352 137.135517 + 2 (A1)--O -11.301653 16.031488 + 3 (A1)--O -10.550295 21.770887 + 4 (A1)--O -8.017987 20.627800 + 5 (E)--O -8.014724 20.650589 + 6 (E)--O -8.014724 20.650589 + 7 (A1)--O -1.126117 2.418015 + 8 (A1)--O -0.917359 1.852212 + 9 (E)--O -0.617298 1.055602 + 10 (E)--O -0.617298 1.055602 + 11 (A1)--O -0.543424 1.928754 + 12 (E)--O -0.436167 2.171726 + 13 (E)--O -0.436167 2.171726 + 14 (A1)--V 0.033559 0.104054 + 15 (E)--V 0.057479 0.083340 + 16 (E)--V 0.057479 0.083340 + 17 (A1)--V 0.076520 0.215681 + 18 (A1)--V 0.138365 0.232171 + 19 (E)--V 0.150391 0.194343 + 20 (E)--V 0.150391 0.194343 + 21 (A1)--V 0.159271 0.495589 + 22 (E)--V 0.167835 0.292475 + 23 (E)--V 0.167835 0.292475 + 24 (A1)--V 0.231680 1.486464 + 25 (E)--V 0.268071 0.577021 + 26 (E)--V 0.268071 0.577021 + 27 (A1)--V 0.299640 0.668811 + 28 (E)--V 0.353934 0.542421 + 29 (E)--V 0.353934 0.542421 + 30 (A1)--V 0.381477 0.873872 + 31 (E)--V 0.440737 0.654892 + 32 (E)--V 0.440737 0.654892 + 33 (A1)--V 0.465577 0.783266 + 34 (E)--V 0.482611 0.714205 + 35 (E)--V 0.482611 0.714205 + 36 (A2)--V 0.503094 0.553979 + 37 (A1)--V 0.552429 0.952096 + 38 (E)--V 0.577347 0.786273 + 39 (E)--V 0.577347 0.786273 + 40 (A1)--V 0.642931 0.795396 + 41 (E)--V 0.658031 0.977639 + 42 (E)--V 0.658031 0.977639 + 43 (E)--V 0.667736 1.024180 + 44 (E)--V 0.667736 1.024180 + 45 (A1)--V 0.717180 1.765692 + 46 (E)--V 0.792627 1.444103 + 47 (E)--V 0.792627 1.444103 + 48 (A1)--V 0.972353 2.761515 + 49 (E)--V 1.000494 2.061458 + 50 (E)--V 1.000494 2.061458 + 51 (E)--V 1.074624 2.983525 + 52 (E)--V 1.074624 2.983525 + 53 (A1)--V 1.088360 2.452689 + 54 (A1)--V 1.301320 2.640989 + 55 (E)--V 1.324605 2.020554 + 56 (E)--V 1.324605 2.020554 + 57 (A1)--V 1.430821 2.772074 + 58 (E)--V 1.449541 2.434317 + 59 (E)--V 1.449541 2.434317 + 60 (E)--V 1.509046 2.420089 + 61 (E)--V 1.509046 2.420089 + 62 (A1)--V 1.735605 3.831299 + 63 (E)--V 1.763375 2.341601 + 64 (E)--V 1.763375 2.341601 + 65 (A2)--V 1.847563 2.236080 + 66 (A1)--V 2.042119 2.838801 + 67 (E)--V 2.044586 2.514236 + 68 (E)--V 2.044586 2.514236 + 69 (E)--V 2.197936 3.026060 + 70 (E)--V 2.197936 3.026060 + 71 (A1)--V 2.232210 3.233842 + 72 (A1)--V 2.401168 3.528689 + 73 (E)--V 2.500052 3.007135 + 74 (E)--V 2.500052 3.007135 + 75 (A1)--V 2.817927 4.166435 + 76 (E)--V 2.894359 4.423651 + 77 (E)--V 2.894359 4.423651 + Total kinetic energy from orbitals= 4.990410120764D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:00:08 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H3Cl1\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,1\C\Cl,1,1.79885648\H,1,1.08881113,2,108.3077969\H,1,1.088 + 81113,2,108.3077969,3,120.,0\H,1,1.08881113,2,108.3077969,3,240.,0\\Ve + rsion=ES64L-G09RevD.01\State=1-A1\HF=-499.122191\MP2=-499.4354144\MP3= + -499.4619978\PUHF=-499.122191\PMP2-0=-499.4354144\MP4SDQ=-499.4642625\ + CCSD=-499.4642243\CCSD(T)=-499.4739892\RMSD=1.726e-09\PG=C03V [C3(C1Cl + 1),3SGV(H1)]\\@ + + + ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, + BUT IN SAYING WHAT YOU THINK YOUR SELF. + + -- JAMES F. STEPHEN + Job cpu time: 0 days 0 hours 2 minutes 4.1 seconds. + File lengths (MBytes): RWF= 212 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:00:08 2019. diff --git a/G09/Small_core/Molecules/avdz/CH3Cl.xyz b/G09/Small_core/Molecules/avdz/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Small_core/Molecules/avdz/CH3SH.inp b/G09/Small_core/Molecules/avdz/CH3SH.inp new file mode 100644 index 0000000..730b105 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH3SH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avdz/CH3SH.out b/G09/Small_core/Molecules/avdz/CH3SH.out new file mode 100644 index 0000000..2322725 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH3SH.out @@ -0,0 +1,5079 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3SH.inp + Output=CH3SH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7043.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7044. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:00:08 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:00:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Fri Apr 5 15:00:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom S2 Shell 10 S 9 bf 24 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 11 S 8 bf 25 - 25 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 12 S 8 bf 26 - 26 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 13 S 1 bf 27 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 14 S 1 bf 28 - 28 -0.090635670085 -1.263985693276 0.000000000000 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 15 P 6 bf 29 - 31 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 16 P 6 bf 32 - 34 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 17 P 1 bf 35 - 37 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 18 P 1 bf 38 - 40 -0.090635670085 -1.263985693276 0.000000000000 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 19 D 1 bf 41 - 45 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 46 - 50 -0.090635670085 -1.263985693276 0.000000000000 + 0.1520000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 51 - 51 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 22 S 1 bf 52 - 52 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 53 - 53 2.433116402610 -1.578496271018 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 54 - 56 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 57 - 59 2.433116402610 -1.578496271018 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 3 bf 60 - 60 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 27 S 1 bf 61 - 61 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 28 S 1 bf 62 - 62 -2.072954395657 2.762352079608 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 29 P 1 bf 63 - 65 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 66 - 68 -2.072954395657 2.762352079608 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 3 bf 69 - 69 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 32 S 1 bf 70 - 70 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 33 S 1 bf 71 - 71 0.816911367463 2.940776280946 1.692778433249 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 34 P 1 bf 72 - 74 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 35 P 1 bf 75 - 77 0.816911367463 2.940776280946 1.692778433249 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 3 bf 78 - 78 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 37 S 1 bf 79 - 79 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 38 S 1 bf 80 - 80 0.816911367463 2.940776280946 -1.692778433249 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 39 P 1 bf 81 - 83 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 40 P 1 bf 84 - 86 0.816911367463 2.940776280946 -1.692778433249 + 0.1410000000D+00 0.1000000000D+01 + There are 62 symmetry adapted cartesian basis functions of A' symmetry. + There are 28 symmetry adapted cartesian basis functions of A" symmetry. + There are 58 symmetry adapted basis functions of A' symmetry. + There are 28 symmetry adapted basis functions of A" symmetry. + 86 basis functions, 168 primitive gaussians, 90 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:00:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 86 RedAO= T EigKep= 5.42D-04 NBF= 58 28 + NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 58 28 + Leave Link 302 at Fri Apr 5 15:00:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:00:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.486433364715 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') + (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Fri Apr 5 15:00:09 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10736985. + IVT= 44198 IEndB= 44198 NGot= 33554432 MDV= 26378937 + LenX= 26378937 LenY= 26370396 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.629973771830 + DIIS: error= 2.55D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.629973771830 IErMin= 1 ErrMin= 2.55D-02 + ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 + IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.483 Goal= None Shift= 0.000 + GapD= 0.483 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=1.14D-01 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.710564347173 Delta-E= -0.080590575343 Rises=F Damp=F + DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.710564347173 IErMin= 2 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.28D-01 + IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 + Coeff-Com: 0.234D+00 0.766D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.199D+00 0.801D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.46D-03 MaxDP=3.38D-02 DE=-8.06D-02 OVMax= 4.49D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.729134424729 Delta-E= -0.018570077555 Rises=F Damp=F + DIIS: error= 3.06D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.729134424729 IErMin= 3 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 1.89D-02 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: -0.253D-01 0.130D+00 0.896D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.245D-01 0.126D+00 0.899D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=3.70D-04 MaxDP=7.72D-03 DE=-1.86D-02 OVMax= 1.17D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.730223981724 Delta-E= -0.001089556995 Rises=F Damp=F + DIIS: error= 6.36D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.730223981724 IErMin= 4 ErrMin= 6.36D-04 + ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 8.85D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 + Coeff-Com: -0.544D-03-0.349D-01-0.930D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.541D-03-0.347D-01-0.924D-01 0.113D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=7.32D-05 MaxDP=1.00D-03 DE=-1.09D-03 OVMax= 2.44D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.730262177147 Delta-E= -0.000038195424 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.730262177147 IErMin= 5 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.62D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.127D-02-0.783D-02-0.523D-01-0.774D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.127D-02-0.783D-02-0.523D-01-0.773D-01 0.114D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=2.86D-05 MaxDP=5.44D-04 DE=-3.82D-05 OVMax= 8.83D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.730265399951 Delta-E= -0.000003222804 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.730265399951 IErMin= 6 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 + Coeff: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=7.39D-06 MaxDP=9.66D-05 DE=-3.22D-06 OVMax= 1.99D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.730265554106 Delta-E= -0.000000154155 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.730265554106 IErMin= 7 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 4.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 + Coeff-Com: 0.110D+01 + Coeff: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 + Coeff: 0.110D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=2.89D-05 DE=-1.54D-07 OVMax= 5.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.730265565751 Delta-E= -0.000000011645 Rises=F Damp=F + DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.730265565751 IErMin= 8 ErrMin= 1.88D-06 + ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 + Coeff-Com: -0.107D+00 0.119D+01 + Coeff: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 + Coeff: -0.107D+00 0.119D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=6.47D-07 MaxDP=8.17D-06 DE=-1.16D-08 OVMax= 2.38D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.730265566878 Delta-E= -0.000000001127 Rises=F Damp=F + DIIS: error= 3.99D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.730265566878 IErMin= 9 ErrMin= 3.99D-07 + ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 + Coeff-Com: -0.439D-01-0.301D+00 0.132D+01 + Coeff: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 + Coeff: -0.439D-01-0.301D+00 0.132D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=2.27D-06 DE=-1.13D-09 OVMax= 5.85D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.730265566936 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 7.08D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.730265566936 IErMin=10 ErrMin= 7.08D-08 + ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 + Coeff-Com: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 + Coeff: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 + Coeff: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=2.44D-08 MaxDP=3.27D-07 DE=-5.88D-11 OVMax= 7.97D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.730265566940 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.84D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.730265566940 IErMin=11 ErrMin= 2.84D-08 + ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 4.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 + Coeff-Com: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 + Coeff: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 + Coeff: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=8.07D-09 MaxDP=1.09D-07 DE=-3.41D-12 OVMax= 1.93D-07 + + SCF Done: E(ROHF) = -437.730265567 A.U. after 11 cycles + NFock= 11 Conv=0.81D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.375977579290D+02 PE=-1.152059838926D+03 EE= 2.206858909730D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:00:11 2019, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.13D-06 + Largest core mixing into a valence orbital is 5.60D-06 + Largest valence mixing into a core orbital is 7.13D-06 + Largest core mixing into a valence orbital is 5.60D-06 + Range of M.O.s used for correlation: 2 86 + NBasis= 86 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 85 NOA= 12 NOB= 12 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.16086998D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16086998D+02 + + Singles contribution to E2= -0.3123567485D-14 + Leave Link 801 at Fri Apr 5 15:00:12 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 12 LenV= 33193421 + LASXX= 1678992 LTotXX= 1678992 LenRXX= 3459930 + LTotAB= 1780938 MaxLAS= 3540420 LenRXY= 0 + NonZer= 5138922 LenScr= 8257536 LnRSAI= 3540420 + LnScr1= 5898240 LExtra= 0 Total= 21156126 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 12 LenV= 33193421 + LASXX= 1678992 LTotXX= 1678992 LenRXX= 2991750 + LTotAB= 1312758 MaxLAS= 3540420 LenRXY= 0 + NonZer= 4670742 LenScr= 7340032 LnRSAI= 3540420 + LnScr1= 5898240 LExtra= 0 Total= 19770442 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1452107107D-01 E2= -0.3569354250D-01 + alpha-beta T2 = 0.9221263570D-01 E2= -0.2421556468D+00 + beta-beta T2 = 0.1452107107D-01 E2= -0.3569354250D-01 + ANorm= 0.1058893185D+01 + E2 = -0.3135427318D+00 EUMP2 = -0.43804380829870D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43773026557D+03 E(PMP2)= -0.43804380830D+03 + Leave Link 804 at Fri Apr 5 15:00:17 2019, MaxMem= 33554432 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10694217. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.38035058D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.7752866D-02 conv= 1.00D-05. + RLE energy= -0.3065440384 + E3= -0.30876578D-01 EROMP3= -0.43807468488D+03 + E4(SDQ)= -0.31495910D-02 ROMP4(SDQ)= -0.43807783447D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30638425 E(Corr)= -438.03664982 + NORM(A)= 0.10558952D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.9208710D-01 conv= 1.00D-05. + RLE energy= -0.3134171651 + DE(Corr)= -0.33673516 E(CORR)= -438.06700073 Delta=-3.04D-02 + NORM(A)= 0.10584843D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.0769600D-01 conv= 1.00D-05. + RLE energy= -0.3325022892 + DE(Corr)= -0.33856222 E(CORR)= -438.06882779 Delta=-1.83D-03 + NORM(A)= 0.10671329D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.9034252D-01 conv= 1.00D-05. + RLE energy= -0.3492477766 + DE(Corr)= -0.34341171 E(CORR)= -438.07367727 Delta=-4.85D-03 + NORM(A)= 0.10765416D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.1997438D-02 conv= 1.00D-05. + RLE energy= -0.3477288494 + DE(Corr)= -0.34807177 E(CORR)= -438.07833734 Delta=-4.66D-03 + NORM(A)= 0.10757328D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.8577942D-03 conv= 1.00D-05. + RLE energy= -0.3476680997 + DE(Corr)= -0.34767836 E(CORR)= -438.07794392 Delta= 3.93D-04 + NORM(A)= 0.10757127D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.9251428D-04 conv= 1.00D-05. + RLE energy= -0.3476674570 + DE(Corr)= -0.34766671 E(CORR)= -438.07793228 Delta= 1.16D-05 + NORM(A)= 0.10757156D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.1119759D-04 conv= 1.00D-05. + RLE energy= -0.3476672267 + DE(Corr)= -0.34766824 E(CORR)= -438.07793380 Delta=-1.53D-06 + NORM(A)= 0.10757146D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 9.9466559D-05 conv= 1.00D-05. + RLE energy= -0.3476672387 + DE(Corr)= -0.34766691 E(CORR)= -438.07793248 Delta= 1.33D-06 + NORM(A)= 0.10757150D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.7241359D-05 conv= 1.00D-05. + RLE energy= -0.3476671001 + DE(Corr)= -0.34766717 E(CORR)= -438.07793273 Delta=-2.55D-07 + NORM(A)= 0.10757149D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.1606315D-05 conv= 1.00D-05. + RLE energy= -0.3476670840 + DE(Corr)= -0.34766707 E(CORR)= -438.07793264 Delta= 9.35D-08 + NORM(A)= 0.10757149D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.2115614D-06 conv= 1.00D-05. + RLE energy= -0.3476670873 + DE(Corr)= -0.34766708 E(CORR)= -438.07793265 Delta=-1.15D-08 + NORM(A)= 0.10757149D+01 + CI/CC converged in 12 iterations to DelEn=-1.15D-08 Conv= 1.00D-07 ErrA1= 4.21D-06 Conv= 1.00D-05 + Largest amplitude= 2.60D-02 + Time for triples= 126.97 seconds. + T4(CCSD)= -0.11144766D-01 + T5(CCSD)= 0.24126187D-03 + CCSD(T)= -0.43808883616D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:05:35 2019, MaxMem= 33554432 cpu: 192.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908 + Alpha occ. eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114 + Alpha occ. eigenvalues -- -0.52676 -0.45871 -0.35725 + Alpha virt. eigenvalues -- 0.03498 0.04972 0.05842 0.06276 0.10284 + Alpha virt. eigenvalues -- 0.11919 0.13821 0.14356 0.16100 0.16257 + Alpha virt. eigenvalues -- 0.16997 0.21460 0.24789 0.26331 0.26595 + Alpha virt. eigenvalues -- 0.28381 0.33141 0.34424 0.37379 0.38412 + Alpha virt. eigenvalues -- 0.41913 0.43988 0.44699 0.48550 0.49354 + Alpha virt. eigenvalues -- 0.51913 0.55121 0.55368 0.57216 0.58931 + Alpha virt. eigenvalues -- 0.60731 0.61854 0.63625 0.64248 0.66382 + Alpha virt. eigenvalues -- 0.66707 0.69239 0.76116 0.77449 0.93034 + Alpha virt. eigenvalues -- 0.95889 0.97802 1.02861 1.08056 1.10376 + Alpha virt. eigenvalues -- 1.16212 1.16655 1.21375 1.23164 1.26057 + Alpha virt. eigenvalues -- 1.32666 1.39838 1.41846 1.42428 1.66584 + Alpha virt. eigenvalues -- 1.77868 1.79794 1.87004 1.89521 1.91226 + Alpha virt. eigenvalues -- 2.05421 2.06417 2.10466 2.20351 2.21183 + Alpha virt. eigenvalues -- 2.22154 2.39100 2.43676 2.50768 2.54256 + Alpha virt. eigenvalues -- 2.82735 2.91682 2.94175 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908 + 1 1 C 1S -0.00001 0.99764 -0.00015 0.00008 -0.00012 + 2 2S -0.00005 0.02059 -0.00030 -0.00022 0.00014 + 3 3S 0.00012 -0.02904 0.00112 0.00060 -0.00003 + 4 4S -0.00022 -0.01031 -0.00395 0.00036 -0.00010 + 5 5PX -0.00001 -0.00006 -0.00007 0.00003 0.00005 + 6 5PY 0.00002 -0.00039 0.00011 0.00014 -0.00023 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00021 0.00031 0.00324 -0.00013 -0.00051 + 9 6PY -0.00095 0.00300 -0.01260 0.00036 -0.00075 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00001 0.00003 -0.00051 -0.00002 -0.00026 + 12 7PY -0.00004 0.00111 -0.00012 -0.00031 -0.00007 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00018 0.00015 -0.00001 -0.00009 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00002 0.00031 0.00041 -0.00003 -0.00010 + 18 8D-2 -0.00001 0.00002 -0.00016 -0.00002 0.00001 + 19 9D 0 -0.00010 0.00035 -0.00127 -0.00021 -0.00016 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00032 0.00072 -0.00448 0.00009 -0.00011 + 23 9D-2 0.00002 -0.00008 0.00019 -0.00005 -0.00012 + 24 2 S 1S 1.00127 -0.00002 -0.27470 0.00023 0.00203 + 25 2S -0.00429 -0.00024 1.03808 -0.00065 -0.00729 + 26 3S 0.00127 -0.00053 0.04325 0.00061 0.00180 + 27 4S -0.00277 0.00420 -0.05002 -0.00303 -0.00273 + 28 5S -0.00042 0.00415 -0.00601 -0.00136 -0.00140 + 29 6PX 0.00005 -0.00001 0.00487 0.73987 0.66709 + 30 6PY 0.00005 -0.00006 0.00447 -0.66683 0.74005 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00004 0.00010 0.00194 0.00902 0.00730 + 33 7PY 0.00000 0.00037 0.00117 -0.00830 0.00832 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.00067 -0.00120 -0.01356 -0.00355 -0.00182 + 36 8PY -0.00081 0.00517 -0.01155 0.00200 -0.00154 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00008 -0.00032 -0.00150 -0.00014 -0.00018 + 39 9PY -0.00001 0.00110 -0.00006 -0.00022 -0.00017 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.00001 -0.00011 -0.00059 -0.00002 -0.00033 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00004 -0.00005 0.00049 0.00086 -0.00011 + 45 10D-2 -0.00001 -0.00003 -0.00019 0.00001 0.00058 + 46 11D 0 0.00025 -0.00055 0.00451 0.00027 0.00053 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00008 -0.00175 0.00048 -0.00144 -0.00001 + 50 11D-2 0.00001 0.00023 0.00029 0.00010 -0.00068 + 51 3 H 1S 0.00002 -0.00005 0.00057 0.00054 0.00049 + 52 2S 0.00124 0.00250 0.02419 0.00464 0.00199 + 53 3S 0.00008 0.00032 0.00120 -0.00007 0.00022 + 54 4PX 0.00005 0.00005 0.00077 -0.00008 -0.00025 + 55 4PY 0.00001 -0.00006 0.00008 -0.00004 0.00001 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00050 -0.00087 -0.00924 -0.00143 -0.00046 + 58 5PY 0.00012 0.00001 0.00227 0.00011 0.00051 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00001 0.00040 0.00011 -0.00004 0.00001 + 61 2S 0.00078 0.00732 0.01169 -0.00119 -0.00090 + 62 3S -0.00003 0.00058 -0.00101 0.00001 -0.00024 + 63 4PX -0.00001 -0.00023 -0.00010 0.00000 0.00001 + 64 4PY 0.00002 0.00003 0.00019 0.00004 0.00001 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00020 0.00218 0.00298 -0.00043 -0.00034 + 67 5PY -0.00009 -0.00109 -0.00172 0.00033 0.00012 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00001 0.00041 -0.00022 0.00002 0.00005 + 70 2S 0.00027 0.00700 0.00394 -0.00021 0.00126 + 71 3S 0.00006 0.00070 0.00107 0.00014 0.00020 + 72 4PX 0.00000 0.00010 -0.00001 0.00000 -0.00001 + 73 4PY 0.00002 0.00006 0.00023 0.00003 -0.00005 + 74 4PZ 0.00000 0.00018 -0.00006 0.00001 -0.00003 + 75 5PX 0.00000 -0.00092 0.00001 -0.00003 -0.00015 + 76 5PY -0.00004 -0.00115 -0.00081 0.00019 -0.00028 + 77 5PZ -0.00004 -0.00170 -0.00062 0.00018 -0.00026 + 78 6 H 1S -0.00001 0.00041 -0.00022 0.00002 0.00005 + 79 2S 0.00027 0.00700 0.00394 -0.00021 0.00126 + 80 3S 0.00006 0.00070 0.00107 0.00014 0.00020 + 81 4PX 0.00000 0.00010 -0.00001 0.00000 -0.00001 + 82 4PY 0.00002 0.00006 0.00023 0.00003 -0.00005 + 83 4PZ 0.00000 -0.00018 0.00006 -0.00001 0.00003 + 84 5PX 0.00000 -0.00092 0.00001 -0.00003 -0.00015 + 85 5PY -0.00004 -0.00115 -0.00081 0.00019 -0.00028 + 86 5PZ 0.00004 0.00170 0.00062 -0.00018 0.00026 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114 + 1 1 C 1S 0.00000 -0.14165 0.12097 -0.00620 0.00000 + 2 2S 0.00000 0.27838 -0.25120 0.01517 0.00000 + 3 3S 0.00000 0.16551 -0.12089 -0.02771 0.00000 + 4 4S 0.00000 0.02585 -0.00754 -0.00442 0.00000 + 5 5PX 0.00000 -0.00138 0.01342 0.35559 0.00000 + 6 5PY 0.00000 -0.05091 -0.12120 0.10816 0.00000 + 7 5PZ 0.00003 0.00000 0.00000 0.00000 0.42462 + 8 6PX 0.00000 0.00624 0.00421 0.13660 0.00000 + 9 6PY 0.00000 -0.10974 0.01381 0.05508 0.00000 + 10 6PZ -0.00023 0.00000 0.00000 0.00000 0.14210 + 11 7PX 0.00000 0.00872 -0.00208 0.00329 0.00000 + 12 7PY 0.00000 -0.02772 0.01527 0.01409 0.00000 + 13 7PZ -0.00004 0.00000 0.00000 0.00000 -0.01170 + 14 8D 0 0.00000 -0.00850 -0.00597 0.02130 0.00000 + 15 8D+1 -0.00002 0.00000 0.00000 0.00000 0.02068 + 16 8D-1 -0.00005 0.00000 0.00000 0.00000 0.00842 + 17 8D+2 0.00000 -0.01467 -0.01101 -0.00420 0.00000 + 18 8D-2 0.00000 0.00030 -0.00154 0.00173 0.00000 + 19 9D 0 0.00000 -0.01839 0.01141 -0.01102 0.00000 + 20 9D+1 -0.00010 0.00000 0.00000 0.00000 -0.01427 + 21 9D-1 0.00028 0.00000 0.00000 0.00000 -0.03001 + 22 9D+2 0.00000 -0.01310 0.01505 0.01296 0.00000 + 23 9D-2 0.00000 -0.00481 -0.00709 -0.02457 0.00000 + 24 2 S 1S 0.00000 0.05001 0.05117 -0.01070 0.00000 + 25 2S 0.00000 -0.18712 -0.19025 0.03783 0.00000 + 26 3S 0.00000 0.31190 0.32816 -0.07588 0.00000 + 27 4S 0.00000 0.26855 0.35638 -0.06147 0.00000 + 28 5S 0.00000 -0.02987 0.03374 0.03013 0.00000 + 29 6PX 0.00000 -0.01574 -0.03461 -0.10479 0.00000 + 30 6PY 0.00000 -0.04213 0.02943 0.02986 0.00000 + 31 6PZ 0.99692 0.00000 0.00000 0.00000 -0.05672 + 32 7PX 0.00000 0.02529 0.06651 0.22645 0.00000 + 33 7PY 0.00000 0.08359 -0.06265 -0.06507 0.00000 + 34 7PZ 0.00919 0.00000 0.00000 0.00000 0.12832 + 35 8PX 0.00000 0.03249 0.00900 0.15104 0.00000 + 36 8PY 0.00000 -0.00901 -0.00194 -0.01949 0.00000 + 37 8PZ 0.00016 0.00000 0.00000 0.00000 0.07098 + 38 9PX 0.00000 0.00904 -0.00666 -0.00598 0.00000 + 39 9PY 0.00000 -0.01442 0.01070 0.01894 0.00000 + 40 9PZ -0.00010 0.00000 0.00000 0.00000 -0.00045 + 41 10D 0 0.00000 -0.01810 -0.00329 -0.00664 0.00000 + 42 10D+1 0.00032 0.00000 0.00000 0.00000 0.00268 + 43 10D-1 0.00035 0.00000 0.00000 0.00000 0.02631 + 44 10D+2 0.00000 -0.01961 0.02563 0.03541 0.00000 + 45 10D-2 0.00000 -0.00098 -0.00314 0.01729 0.00000 + 46 11D 0 0.00000 0.00445 0.00360 -0.00404 0.00000 + 47 11D+1 -0.00022 0.00000 0.00000 0.00000 0.00753 + 48 11D-1 -0.00009 0.00000 0.00000 0.00000 -0.00793 + 49 11D+2 0.00000 0.01145 -0.00975 0.00689 0.00000 + 50 11D-2 0.00000 0.00265 -0.00151 0.00358 0.00000 + 51 3 H 1S 0.00000 0.11220 0.17764 0.17617 0.00000 + 52 2S 0.00000 -0.05126 0.04571 0.01381 0.00000 + 53 3S 0.00000 -0.01383 0.01295 0.01432 0.00000 + 54 4PX 0.00000 -0.01735 -0.02085 -0.01119 0.00000 + 55 4PY 0.00000 0.00264 0.00194 0.00041 0.00000 + 56 4PZ 0.00004 0.00000 0.00000 0.00000 0.00293 + 57 5PX 0.00000 0.02447 -0.00404 0.01352 0.00000 + 58 5PY 0.00000 -0.01155 0.00094 -0.01378 0.00000 + 59 5PZ 0.00001 0.00000 0.00000 0.00000 -0.00157 + 60 4 H 1S 0.00000 0.12817 -0.16403 -0.26230 0.00000 + 61 2S 0.00000 0.03290 -0.06580 -0.14392 0.00000 + 62 3S 0.00000 0.01999 -0.00851 -0.01378 0.00000 + 63 4PX 0.00000 0.01840 -0.01948 -0.01251 0.00000 + 64 4PY 0.00000 -0.00574 0.00170 0.00920 0.00000 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.01324 + 66 5PX 0.00000 0.01044 -0.01700 -0.01795 0.00000 + 67 5PY 0.00000 0.00627 -0.00012 -0.01089 0.00000 + 68 5PZ -0.00006 0.00000 0.00000 0.00000 -0.00283 + 69 5 H 1S 0.00005 0.12586 -0.15867 0.17824 0.30562 + 70 2S 0.00010 0.03942 -0.05883 0.09300 0.20167 + 71 3S 0.00012 0.00130 -0.00577 -0.00414 0.02440 + 72 4PX 0.00000 -0.00826 0.00915 0.00328 -0.01287 + 73 4PY -0.00003 -0.00673 0.00391 -0.00208 -0.00893 + 74 4PZ -0.00001 -0.01423 0.01631 -0.01418 -0.01119 + 75 5PX 0.00005 -0.00950 0.00758 -0.01222 -0.01315 + 76 5PY -0.00017 0.00793 0.00696 -0.00198 -0.00062 + 77 5PZ 0.00003 -0.00887 0.01048 -0.01280 -0.03359 + 78 6 H 1S -0.00005 0.12586 -0.15867 0.17824 -0.30562 + 79 2S -0.00010 0.03942 -0.05883 0.09300 -0.20167 + 80 3S -0.00012 0.00130 -0.00577 -0.00414 -0.02440 + 81 4PX 0.00000 -0.00826 0.00915 0.00328 0.01287 + 82 4PY 0.00003 -0.00673 0.00391 -0.00208 0.00893 + 83 4PZ -0.00001 0.01423 -0.01631 0.01418 -0.01119 + 84 5PX -0.00005 -0.00950 0.00758 -0.01222 0.01315 + 85 5PY 0.00017 0.00793 0.00696 -0.00198 0.00062 + 86 5PZ 0.00003 0.00887 -0.01048 0.01280 -0.03359 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.52676 -0.45871 -0.35725 0.03498 0.04972 + 1 1 C 1S 0.00534 -0.01456 0.00000 -0.03415 0.01718 + 2 2S -0.00740 0.02268 0.00000 0.03580 -0.01912 + 3 3S -0.07680 0.09951 0.00000 0.92216 -0.37423 + 4 4S 0.02585 -0.01589 0.00000 3.47381 -1.65754 + 5 5PX -0.23510 -0.09967 0.00000 0.00296 0.02930 + 6 5PY 0.25521 -0.24422 0.00000 0.02742 0.01977 + 7 5PZ 0.00000 0.00000 -0.11180 0.00000 0.00000 + 8 6PX -0.06353 -0.00905 0.00000 -0.01659 0.22324 + 9 6PY 0.20208 -0.22761 0.00000 0.32426 -0.05204 + 10 6PZ 0.00000 0.00000 -0.00615 0.00000 0.00000 + 11 7PX -0.00385 0.01276 0.00000 0.14689 0.94187 + 12 7PY 0.01559 -0.02312 0.00000 0.04915 -0.22123 + 13 7PZ 0.00000 0.00000 -0.00083 0.00000 0.00000 + 14 8D 0 -0.00078 -0.01696 0.00000 0.00365 0.00172 + 15 8D+1 0.00000 0.00000 -0.00892 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.02662 0.00000 0.00000 + 17 8D+2 0.02830 -0.01274 0.00000 0.00060 -0.00470 + 18 8D-2 -0.01126 -0.01192 0.00000 0.00076 -0.00055 + 19 9D 0 0.02648 -0.01040 0.00000 0.02787 0.00545 + 20 9D+1 0.00000 0.00000 0.01292 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.00840 0.00000 0.00000 + 22 9D+2 0.00325 -0.02231 0.00000 0.09162 -0.01225 + 23 9D-2 0.00328 0.00097 0.00000 0.01011 0.01022 + 24 2 S 1S -0.00629 -0.02383 0.00000 0.00412 0.00644 + 25 2S 0.02469 0.09498 0.00000 -0.02333 -0.03096 + 26 3S -0.04132 -0.15444 0.00000 0.01653 0.03427 + 27 4S -0.06980 -0.33901 0.00000 0.24736 0.30522 + 28 5S -0.04195 -0.07161 0.00000 0.44263 1.71927 + 29 6PX -0.10472 -0.13465 0.00000 -0.01592 -0.02430 + 30 6PY 0.11698 -0.15016 0.00000 0.02111 -0.00424 + 31 6PZ 0.00000 0.00000 -0.24162 0.00000 0.00000 + 32 7PX 0.23095 0.30181 0.00000 0.02972 0.05221 + 33 7PY -0.26049 0.34074 0.00000 -0.05041 0.00404 + 34 7PZ 0.00000 0.00000 0.56439 0.00000 0.00000 + 35 8PX 0.10042 0.25177 0.00000 0.25462 0.34903 + 36 8PY -0.11648 0.18443 0.00000 0.05658 0.03909 + 37 8PZ 0.00000 0.00000 0.51427 0.00000 0.00000 + 38 9PX -0.01255 0.01771 0.00000 0.24396 0.77396 + 39 9PY 0.00329 0.01018 0.00000 -0.19362 -0.11168 + 40 9PZ 0.00000 0.00000 0.06934 0.00000 0.00000 + 41 10D 0 -0.00207 -0.03709 0.00000 -0.00239 0.00582 + 42 10D+1 0.00000 0.00000 0.01019 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 44 10D+2 0.07222 -0.01001 0.00000 -0.01003 0.00362 + 45 10D-2 -0.02524 -0.00346 0.00000 -0.00429 0.00426 + 46 11D 0 -0.00146 -0.00874 0.00000 -0.07451 -0.05214 + 47 11D+1 0.00000 0.00000 0.00213 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00283 0.00000 0.00000 + 49 11D+2 -0.00939 0.01843 0.00000 -0.00763 0.09702 + 50 11D-2 -0.00257 0.00636 0.00000 0.02489 -0.00142 + 51 3 H 1S 0.26864 0.17974 0.00000 -0.00945 0.00367 + 52 2S 0.20966 0.04758 0.00000 -0.47166 -0.73629 + 53 3S 0.02975 0.00243 0.00000 -0.68150 -2.63770 + 54 4PX -0.01881 -0.01198 0.00000 -0.00388 -0.00808 + 55 4PY -0.00201 0.01053 0.00000 -0.00191 0.00347 + 56 4PZ 0.00000 0.00000 0.01839 0.00000 0.00000 + 57 5PX -0.03381 0.01568 0.00000 0.12319 0.23615 + 58 5PY 0.00955 -0.00071 0.00000 -0.09085 -0.06239 + 59 5PZ 0.00000 0.00000 0.02099 0.00000 0.00000 + 60 4 H 1S 0.27647 0.05267 0.00000 0.00577 -0.00455 + 61 2S 0.21066 0.12549 0.00000 -0.69867 0.58604 + 62 3S -0.00597 0.02982 0.00000 -0.55175 3.16876 + 63 4PX 0.01540 0.00098 0.00000 0.00231 -0.00069 + 64 4PY -0.00064 -0.00736 0.00000 -0.00172 0.00337 + 65 4PZ 0.00000 0.00000 -0.00359 0.00000 0.00000 + 66 5PX 0.03770 0.02836 0.00000 -0.13667 0.13916 + 67 5PY -0.02332 -0.00052 0.00000 0.06872 -0.03832 + 68 5PZ 0.00000 0.00000 0.00666 0.00000 0.00000 + 69 5 H 1S -0.02179 -0.11210 -0.11567 0.00654 -0.00013 + 70 2S -0.07515 -0.07371 -0.16666 -0.71355 0.03022 + 71 3S -0.00684 -0.00875 -0.02280 -1.21513 -0.32638 + 72 4PX -0.00695 0.00063 0.00275 -0.00020 0.00104 + 73 4PY 0.00725 -0.00252 0.00320 -0.00232 0.00092 + 74 4PZ 0.00065 0.00808 0.00207 -0.00008 -0.00007 + 75 5PX 0.01589 0.00525 0.01117 0.04345 -0.05089 + 76 5PY -0.00097 0.01611 0.01332 0.08717 0.03939 + 77 5PZ 0.01022 0.01080 0.02711 0.12766 0.00553 + 78 6 H 1S -0.02179 -0.11210 0.11567 0.00654 -0.00013 + 79 2S -0.07515 -0.07371 0.16666 -0.71355 0.03022 + 80 3S -0.00684 -0.00875 0.02280 -1.21513 -0.32638 + 81 4PX -0.00695 0.00063 -0.00275 -0.00020 0.00104 + 82 4PY 0.00725 -0.00252 -0.00320 -0.00232 0.00092 + 83 4PZ -0.00065 -0.00808 0.00207 0.00008 0.00007 + 84 5PX 0.01589 0.00525 -0.01117 0.04345 -0.05089 + 85 5PY -0.00097 0.01611 -0.01332 0.08717 0.03939 + 86 5PZ -0.01022 -0.01080 0.02711 -0.12766 -0.00553 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.05842 0.06276 0.10284 0.11919 0.13821 + 1 1 C 1S 0.00000 -0.00979 0.01928 -0.01857 0.00836 + 2 2S 0.00000 0.01096 -0.03877 0.06091 -0.02473 + 3 3S 0.00000 0.15355 -0.05555 -0.04902 0.29785 + 4 4S 0.00000 1.76926 -4.54643 -0.55894 1.29896 + 5 5PX 0.00000 0.05875 0.01384 0.02188 -0.04981 + 6 5PY 0.00000 -0.02059 0.05487 -0.08618 -0.01368 + 7 5PZ -0.06336 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.23665 0.17061 -0.30679 0.82511 + 9 6PY 0.00000 -0.08434 0.41569 0.07557 0.69227 + 10 6PZ -0.36242 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 1.54993 0.88046 -1.14711 3.05483 + 12 7PY 0.00000 -0.49084 3.47628 1.77503 1.90723 + 13 7PZ -1.98556 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00530 -0.00332 -0.00817 -0.00675 + 15 8D+1 -0.00304 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00450 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00344 -0.00821 -0.00772 -0.00025 + 18 8D-2 0.00000 -0.00268 0.00445 -0.00778 0.00294 + 19 9D 0 0.00000 -0.07071 0.04165 -0.00638 0.16361 + 20 9D+1 0.03677 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.04585 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00109 0.09934 0.00286 0.03210 + 23 9D-2 0.00000 0.05877 0.06954 -0.07211 0.11220 + 24 2 S 1S 0.00000 -0.00845 0.00753 0.00251 0.00037 + 25 2S 0.00000 0.03034 -0.03959 -0.02033 -0.00257 + 26 3S 0.00000 -0.06179 0.03624 0.00084 0.00097 + 27 4S 0.00000 -0.18452 0.31862 0.27021 -0.01874 + 28 5S 0.00000 -2.09588 5.44405 1.16737 0.16772 + 29 6PX 0.00000 0.00493 0.03972 -0.02057 -0.00041 + 30 6PY 0.00000 0.00078 -0.01502 -0.00026 -0.02404 + 31 6PZ 0.01582 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00846 -0.10166 0.05095 0.00982 + 33 7PY 0.00000 -0.00058 0.03089 0.00742 0.04892 + 34 7PZ -0.04068 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 -0.13306 0.14051 0.04413 -0.40776 + 36 8PY 0.00000 -0.08074 0.33066 0.07303 0.56171 + 37 8PZ -0.01474 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 -0.46895 -0.36351 0.71981 -2.29215 + 39 9PY 0.00000 -0.52072 3.40624 -0.80886 0.09775 + 40 9PZ 0.21518 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 -0.01404 0.01350 -0.02071 -0.04169 + 42 10D+1 0.00770 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.01313 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00119 0.03360 -0.07647 0.01963 + 45 10D-2 0.00000 0.00556 -0.00796 0.00400 0.01608 + 46 11D 0 0.00000 0.05847 -0.12848 0.03314 0.03173 + 47 11D+1 -0.01956 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.01852 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00106 -0.04881 0.04465 -0.22846 + 50 11D-2 0.00000 0.03306 0.03124 -0.05423 -0.00569 + 51 3 H 1S 0.00000 0.01652 0.02025 -0.07072 0.05129 + 52 2S 0.00000 0.28327 -0.62848 -0.21705 1.26446 + 53 3S 0.00000 1.18977 3.12041 0.31909 1.53167 + 54 4PX 0.00000 0.00744 0.01301 -0.00371 -0.00793 + 55 4PY 0.00000 0.00117 0.00036 -0.01300 0.00916 + 56 4PZ 0.00304 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -0.11580 0.12258 -0.01790 -0.24492 + 58 5PY 0.00000 -0.04405 -0.05371 0.11160 0.01944 + 59 5PZ 0.00116 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.01011 -0.01371 -0.03487 0.04405 + 61 2S 0.00000 0.19539 0.25662 -0.55058 1.28726 + 62 3S 0.00000 4.06230 1.55227 -0.68377 1.77476 + 63 4PX 0.00000 -0.00590 0.00307 -0.00557 0.01052 + 64 4PY 0.00000 0.00242 0.00564 0.00840 -0.00427 + 65 4PZ -0.00465 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.08980 0.02979 -0.10001 0.18493 + 67 5PY 0.00000 -0.02713 -0.01491 -0.14114 -0.18456 + 68 5PZ 0.14137 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00641 0.01004 -0.00503 -0.02233 -0.04522 + 70 2S 0.42664 -0.22294 -0.25286 0.44180 -1.39831 + 71 3S 4.40950 -2.36795 -2.57573 0.05392 -2.16872 + 72 4PX 0.00354 0.00277 0.00064 -0.00352 0.00755 + 73 4PY 0.00325 -0.00346 0.00265 0.00462 0.00929 + 74 4PZ 0.00230 -0.00221 -0.00273 -0.00649 0.00694 + 75 5PX -0.11040 -0.07335 0.00098 0.02014 0.04856 + 76 5PY -0.04820 -0.00056 0.02071 -0.20397 -0.01264 + 77 5PZ -0.06192 0.10359 0.11789 -0.09974 0.28929 + 78 6 H 1S 0.00641 0.01004 -0.00503 -0.02233 -0.04522 + 79 2S -0.42664 -0.22294 -0.25286 0.44180 -1.39831 + 80 3S -4.40950 -2.36795 -2.57573 0.05392 -2.16872 + 81 4PX -0.00354 0.00277 0.00064 -0.00352 0.00755 + 82 4PY -0.00325 -0.00346 0.00265 0.00462 0.00929 + 83 4PZ 0.00230 0.00221 0.00273 0.00649 -0.00694 + 84 5PX 0.11040 -0.07335 0.00098 0.02014 0.04856 + 85 5PY 0.04820 -0.00056 0.02071 -0.20397 -0.01264 + 86 5PZ -0.06192 -0.10359 -0.11789 0.09974 -0.28929 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.14356 0.16100 0.16257 0.16997 0.21460 + 1 1 C 1S 0.00000 0.00000 0.04652 0.01551 -0.02256 + 2 2S 0.00000 0.00000 -0.21315 -0.13129 0.12819 + 3 3S 0.00000 0.00000 1.54370 1.43321 -0.77380 + 4 4S 0.00000 0.00000 7.22496 6.90366 -6.49969 + 5 5PX 0.00000 0.00000 0.06550 -0.06773 0.04228 + 6 5PY 0.00000 0.00000 0.03441 -0.07837 -0.03766 + 7 5PZ -0.05021 0.09403 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.91628 0.64093 -0.34907 + 9 6PY 0.00000 0.00000 0.88826 0.34840 0.23138 + 10 6PZ 0.38303 -1.52549 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -2.65773 1.96040 -1.18667 + 12 7PY 0.00000 0.00000 0.52220 -1.39425 1.89466 + 13 7PZ 2.27573 -4.29471 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00760 0.00866 0.00224 + 15 8D+1 -0.00059 0.01293 0.00000 0.00000 0.00000 + 16 8D-1 -0.00441 -0.00976 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00073 0.01081 0.00372 + 18 8D-2 0.00000 0.00000 0.00081 0.01370 0.02793 + 19 9D 0 0.00000 0.00000 -0.05987 0.20540 0.05794 + 20 9D+1 0.02532 -0.33180 0.00000 0.00000 0.00000 + 21 9D-1 0.09493 -0.18283 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.29588 0.04202 0.12990 + 23 9D-2 0.00000 0.00000 -0.10877 0.10610 -0.21813 + 24 2 S 1S 0.00000 0.00000 -0.00142 -0.01210 -0.02526 + 25 2S 0.00000 0.00000 -0.00807 0.00444 0.07250 + 26 3S 0.00000 0.00000 -0.03129 -0.15027 -0.21469 + 27 4S 0.00000 0.00000 0.18822 0.64866 0.26611 + 28 5S 0.00000 0.00000 -1.28463 -0.16126 6.85416 + 29 6PX 0.00000 0.00000 0.00080 0.04919 0.08600 + 30 6PY 0.00000 0.00000 -0.05769 -0.00456 -0.00748 + 31 6PZ -0.05278 -0.03851 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 -0.00518 -0.13359 -0.21750 + 33 7PY 0.00000 0.00000 0.13252 0.01264 -0.00396 + 34 7PZ 0.10379 0.07544 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.01150 0.65115 0.36994 + 36 8PY 0.00000 0.00000 0.57732 0.00919 0.49792 + 37 8PZ 0.38408 0.31111 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 -0.39410 2.02416 0.34842 + 39 9PY 0.00000 0.00000 -0.40082 -1.88546 1.45986 + 40 9PZ -2.05461 0.12545 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.01366 0.02263 -0.03856 + 42 10D+1 0.00704 0.03208 0.00000 0.00000 0.00000 + 43 10D-1 0.03345 0.00464 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.05663 -0.02811 0.02818 + 45 10D-2 0.00000 0.00000 0.00276 -0.01995 -0.02074 + 46 11D 0 0.00000 0.00000 -0.03254 -0.19636 -0.28979 + 47 11D+1 -0.05212 -0.02239 0.00000 0.00000 0.00000 + 48 11D-1 -0.05757 0.02754 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 -0.11787 0.26843 0.10896 + 50 11D-2 0.00000 0.00000 0.01825 0.03361 -0.13164 + 51 3 H 1S 0.00000 0.00000 0.04851 -0.01288 0.18508 + 52 2S 0.00000 0.00000 0.42213 -2.21233 -0.90266 + 53 3S 0.00000 0.00000 0.92350 -3.34306 -0.83123 + 54 4PX 0.00000 0.00000 -0.00082 0.01736 0.00074 + 55 4PY 0.00000 0.00000 0.00145 0.00112 -0.00795 + 56 4PZ -0.00559 -0.00273 0.00000 0.00000 0.00000 + 57 5PX 0.00000 0.00000 0.00440 0.65147 0.90428 + 58 5PY 0.00000 0.00000 0.00792 -0.23661 -0.11106 + 59 5PZ 0.07015 0.13073 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 0.00000 -0.07286 0.03151 -0.06712 + 61 2S 0.00000 0.00000 -3.71069 0.36318 -0.39950 + 62 3S 0.00000 0.00000 -4.89391 2.92560 -1.38020 + 63 4PX 0.00000 0.00000 -0.03217 -0.00491 0.00722 + 64 4PY 0.00000 0.00000 0.00656 -0.00084 -0.01155 + 65 4PZ 0.00293 -0.00455 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00000 -0.79814 0.10408 -0.12118 + 67 5PY 0.00000 0.00000 0.25512 -0.07339 -0.18755 + 68 5PZ -0.12511 0.01939 0.00000 0.00000 0.00000 + 69 5 H 1S -0.04580 0.07630 0.02603 -0.01828 0.01377 + 70 2S -0.76989 2.95591 -0.69451 -2.20647 1.01457 + 71 3S -0.76049 4.82882 0.29273 -1.57141 1.01683 + 72 4PX 0.00361 -0.00511 0.00438 0.01340 -0.00467 + 73 4PY 0.00687 -0.00476 0.00549 0.00039 -0.00563 + 74 4PZ 0.00937 -0.01646 0.01417 0.02164 -0.00850 + 75 5PX 0.08184 -0.28187 0.13874 0.17026 -0.00453 + 76 5PY -0.02018 -0.37000 0.03418 0.28070 -0.05681 + 77 5PZ 0.03176 -0.49964 0.14076 0.41337 -0.28729 + 78 6 H 1S 0.04580 -0.07630 0.02603 -0.01828 0.01377 + 79 2S 0.76989 -2.95591 -0.69451 -2.20647 1.01457 + 80 3S 0.76049 -4.82882 0.29273 -1.57141 1.01683 + 81 4PX -0.00361 0.00511 0.00438 0.01340 -0.00467 + 82 4PY -0.00687 0.00476 0.00549 0.00039 -0.00563 + 83 4PZ 0.00937 -0.01646 -0.01417 -0.02164 0.00850 + 84 5PX -0.08184 0.28187 0.13874 0.17026 -0.00453 + 85 5PY 0.02018 0.37000 0.03418 0.28070 -0.05681 + 86 5PZ 0.03176 -0.49964 -0.14076 -0.41337 0.28729 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.24789 0.26331 0.26595 0.28381 0.33141 + 1 1 C 1S -0.02777 0.00000 0.00863 0.02015 0.00000 + 2 2S 0.05181 0.00000 0.02184 -0.02075 0.00000 + 3 3S 0.99407 0.00000 -0.65851 -0.84041 0.00000 + 4 4S -3.92079 0.00000 -4.63186 -4.15316 0.00000 + 5 5PX 0.05254 0.00000 -0.19836 0.11583 0.00000 + 6 5PY -0.26531 0.00000 0.12124 0.23025 0.00000 + 7 5PZ 0.00000 0.22764 0.00000 0.00000 -0.13473 + 8 6PX -0.16950 0.00000 -0.49721 0.11062 0.00000 + 9 6PY 0.74098 0.00000 0.07274 -0.35997 0.00000 + 10 6PZ 0.00000 0.39824 0.00000 0.00000 -0.51733 + 11 7PX 0.29818 0.00000 1.41514 -0.16330 0.00000 + 12 7PY 3.38297 0.00000 1.75203 0.46215 0.00000 + 13 7PZ 0.00000 -1.42306 0.00000 0.00000 -1.03899 + 14 8D 0 0.01422 0.00000 0.03282 -0.03240 0.00000 + 15 8D+1 0.00000 -0.04794 0.00000 0.00000 -0.00919 + 16 8D-1 0.00000 0.00387 0.00000 0.00000 0.06271 + 17 8D+2 0.02017 0.00000 -0.03205 0.00103 0.00000 + 18 8D-2 -0.01776 0.00000 -0.00276 -0.03458 0.00000 + 19 9D 0 0.10430 0.00000 -0.39695 0.01735 0.00000 + 20 9D+1 0.00000 0.47434 0.00000 0.00000 0.26229 + 21 9D-1 0.00000 -0.23998 0.00000 0.00000 -0.67474 + 22 9D+2 0.39520 0.00000 0.21080 -0.24866 0.00000 + 23 9D-2 0.08204 0.00000 0.28809 0.08429 0.00000 + 24 2 S 1S -0.01809 0.00000 -0.00015 0.00504 0.00000 + 25 2S 0.04421 0.00000 -0.01650 -0.01819 0.00000 + 26 3S -0.16562 0.00000 -0.02718 0.03826 0.00000 + 27 4S -0.00491 0.00000 0.37428 0.29744 0.00000 + 28 5S 8.07676 0.00000 5.82872 4.70099 0.00000 + 29 6PX -0.07207 0.00000 -0.03134 -0.00995 0.00000 + 30 6PY 0.09230 0.00000 -0.05561 -0.07001 0.00000 + 31 6PZ 0.00000 -0.00780 0.00000 0.00000 -0.04016 + 32 7PX 0.13704 0.00000 0.03402 -0.00585 0.00000 + 33 7PY -0.23496 0.00000 0.10752 0.17049 0.00000 + 34 7PZ 0.00000 0.01358 0.00000 0.00000 0.09265 + 35 8PX 1.00548 0.00000 1.26665 1.09244 0.00000 + 36 8PY 0.43185 0.00000 0.49342 -0.24087 0.00000 + 37 8PZ 0.00000 0.07134 0.00000 0.00000 0.15997 + 38 9PX -0.93580 0.00000 -0.37885 0.87401 0.00000 + 39 9PY 3.24103 0.00000 1.76853 0.39206 0.00000 + 40 9PZ 0.00000 0.23861 0.00000 0.00000 0.39312 + 41 10D 0 0.01386 0.00000 0.05880 0.07444 0.00000 + 42 10D+1 0.00000 -0.05672 0.00000 0.00000 -0.06942 + 43 10D-1 0.00000 0.02801 0.00000 0.00000 -0.08291 + 44 10D+2 -0.08668 0.00000 0.00655 0.02985 0.00000 + 45 10D-2 0.03418 0.00000 -0.01942 0.10598 0.00000 + 46 11D 0 -0.29516 0.00000 0.04869 -0.01136 0.00000 + 47 11D+1 0.00000 -0.16516 0.00000 0.00000 -0.08399 + 48 11D-1 0.00000 0.00631 0.00000 0.00000 -0.45098 + 49 11D+2 -0.35129 0.00000 0.16716 0.51207 0.00000 + 50 11D-2 0.02967 0.00000 0.06919 -0.09928 0.00000 + 51 3 H 1S -0.13552 0.00000 -0.02584 -0.09659 0.00000 + 52 2S -1.52567 0.00000 -2.09790 -2.57610 0.00000 + 53 3S 1.89506 0.00000 0.68514 -1.07172 0.00000 + 54 4PX 0.00419 0.00000 0.00860 0.00704 0.00000 + 55 4PY -0.01337 0.00000 -0.00263 0.00639 0.00000 + 56 4PZ 0.00000 0.00530 0.00000 0.00000 0.00675 + 57 5PX 0.20618 0.00000 0.50013 0.71100 0.00000 + 58 5PY -0.10526 0.00000 -0.29683 0.46307 0.00000 + 59 5PZ 0.00000 -0.35752 0.00000 0.00000 -0.49083 + 60 4 H 1S 0.03557 0.00000 -0.09642 0.10822 0.00000 + 61 2S -1.14119 0.00000 -0.87620 1.33217 0.00000 + 62 3S -0.96823 0.00000 2.24346 -0.13900 0.00000 + 63 4PX -0.00436 0.00000 0.01132 0.00050 0.00000 + 64 4PY -0.01722 0.00000 0.00799 0.00706 0.00000 + 65 4PZ 0.00000 0.00493 0.00000 0.00000 0.00272 + 66 5PX -0.48227 0.00000 0.31191 0.03038 0.00000 + 67 5PY 0.31428 0.00000 0.27847 0.39520 0.00000 + 68 5PZ 0.00000 0.71740 0.00000 0.00000 0.33936 + 69 5 H 1S -0.03713 -0.07320 0.03514 -0.06355 0.09036 + 70 2S -0.70342 -0.97023 0.83574 0.42746 1.15776 + 71 3S -1.28122 2.24499 -1.48726 0.66823 0.47104 + 72 4PX 0.00533 -0.00395 -0.00394 -0.00155 -0.00114 + 73 4PY -0.01530 0.00353 -0.00133 0.00615 0.00219 + 74 4PZ 0.00736 -0.00151 0.00234 -0.00988 0.00054 + 75 5PX 0.01850 -0.44487 -0.52914 0.00737 -0.30091 + 76 5PY -0.02955 0.16791 -0.05968 -0.16312 0.83226 + 77 5PZ 0.20361 -0.00650 0.20505 -0.39171 -0.04361 + 78 6 H 1S -0.03713 0.07320 0.03514 -0.06355 -0.09036 + 79 2S -0.70342 0.97023 0.83574 0.42746 -1.15776 + 80 3S -1.28122 -2.24499 -1.48726 0.66823 -0.47104 + 81 4PX 0.00533 0.00395 -0.00394 -0.00155 0.00114 + 82 4PY -0.01530 -0.00353 -0.00133 0.00615 -0.00219 + 83 4PZ -0.00736 -0.00151 -0.00234 0.00988 0.00054 + 84 5PX 0.01850 0.44487 -0.52914 0.00737 0.30091 + 85 5PY -0.02955 -0.16791 -0.05968 -0.16312 -0.83226 + 86 5PZ -0.20361 -0.00650 -0.20505 0.39171 -0.04361 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.34424 0.37379 0.38412 0.41913 0.43988 + 1 1 C 1S 0.01405 0.00000 -0.07079 0.03257 -0.05145 + 2 2S -0.02099 0.00000 0.09966 -0.04302 0.08381 + 3 3S -0.06650 0.00000 1.03088 -0.45078 1.09233 + 4 4S -1.22559 0.00000 7.88890 -2.73408 8.76658 + 5 5PX 0.04545 0.00000 0.05422 0.17746 0.03751 + 6 5PY 0.06027 0.00000 -0.04062 0.00187 0.13538 + 7 5PZ 0.00000 0.03884 0.00000 0.00000 0.00000 + 8 6PX -0.35773 0.00000 0.12459 3.53767 1.24227 + 9 6PY 0.12316 0.00000 -0.54485 0.17432 2.23167 + 10 6PZ 0.00000 -0.61276 0.00000 0.00000 0.00000 + 11 7PX -0.08848 0.00000 0.21306 3.29559 0.89286 + 12 7PY -0.13312 0.00000 -2.26260 0.05322 0.18391 + 13 7PZ 0.00000 -0.44744 0.00000 0.00000 0.00000 + 14 8D 0 -0.04194 0.00000 -0.01564 0.04998 0.02831 + 15 8D+1 0.00000 -0.04670 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.03832 0.00000 0.00000 0.00000 + 17 8D+2 0.00645 0.00000 -0.04027 -0.03003 0.02093 + 18 8D-2 0.05589 0.00000 0.00078 -0.00423 0.00968 + 19 9D 0 0.61497 0.00000 0.01715 0.21768 0.58205 + 20 9D+1 0.00000 0.69418 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.54844 0.00000 0.00000 0.00000 + 22 9D+2 -0.21757 0.00000 0.22174 -0.32597 0.20459 + 23 9D-2 -0.64695 0.00000 0.05942 0.86265 0.19753 + 24 2 S 1S 0.00342 0.00000 0.00118 0.00245 -0.00394 + 25 2S -0.01325 0.00000 -0.00944 0.00689 -0.02725 + 26 3S 0.02468 0.00000 0.00094 0.04293 -0.09356 + 27 4S 0.01845 0.00000 0.47175 -0.46397 0.63821 + 28 5S 2.26725 0.00000 -3.60101 0.46326 -4.47353 + 29 6PX -0.04759 0.00000 0.01349 0.01764 0.00160 + 30 6PY -0.04469 0.00000 -0.00086 -0.03899 0.04816 + 31 6PZ 0.00000 0.00942 0.00000 0.00000 0.00000 + 32 7PX 0.10335 0.00000 -0.04593 -0.04212 0.01229 + 33 7PY 0.09639 0.00000 0.01961 0.06893 -0.11933 + 34 7PZ 0.00000 -0.00402 0.00000 0.00000 0.00000 + 35 8PX 0.33809 0.00000 0.51207 -0.36844 -0.72010 + 36 8PY 0.56420 0.00000 -0.29437 0.67192 0.72318 + 37 8PZ 0.00000 -0.57484 0.00000 0.00000 0.00000 + 38 9PX 0.65606 0.00000 0.10274 -0.98322 -0.44924 + 39 9PY 0.42545 0.00000 -0.75128 0.20223 -1.59105 + 40 9PZ 0.00000 -0.10385 0.00000 0.00000 0.00000 + 41 10D 0 0.02879 0.00000 -0.01343 0.02665 0.02772 + 42 10D+1 0.00000 0.09251 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 -0.05229 0.00000 0.00000 0.00000 + 44 10D+2 -0.00195 0.00000 -0.05306 -0.00630 0.00906 + 45 10D-2 -0.08926 0.00000 -0.01099 -0.05154 -0.04529 + 46 11D 0 -0.07358 0.00000 -0.17175 0.17277 0.29148 + 47 11D+1 0.00000 0.03776 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 -0.38780 0.00000 0.00000 0.00000 + 49 11D+2 0.10523 0.00000 -0.18420 -0.20665 -0.30363 + 50 11D-2 -0.30249 0.00000 0.09333 0.18228 -0.16192 + 51 3 H 1S -0.03269 0.00000 -0.03973 -0.02999 0.00442 + 52 2S -1.26760 0.00000 -0.83101 1.24505 1.58549 + 53 3S -0.57116 0.00000 -1.02672 -0.24901 0.16576 + 54 4PX 0.00711 0.00000 -0.00034 -0.00453 -0.00070 + 55 4PY 0.00629 0.00000 0.00515 -0.00130 -0.00734 + 56 4PZ 0.00000 -0.00201 0.00000 0.00000 0.00000 + 57 5PX -0.13914 0.00000 0.60866 -0.33817 -0.54157 + 58 5PY -0.49783 0.00000 -0.51955 -0.62898 0.12950 + 59 5PZ 0.00000 0.86347 0.00000 0.00000 0.00000 + 60 4 H 1S -0.00914 0.00000 -0.07381 -0.00277 -0.05354 + 61 2S -0.17731 0.00000 -1.67212 6.97015 0.06240 + 62 3S 0.15239 0.00000 -0.45184 2.61738 -0.04757 + 63 4PX -0.00103 0.00000 -0.00197 0.03193 -0.00839 + 64 4PY -0.00377 0.00000 -0.00269 -0.00732 0.00052 + 65 4PZ 0.00000 0.00968 0.00000 0.00000 0.00000 + 66 5PX -0.59995 0.00000 0.21127 1.14100 0.40945 + 67 5PY -0.70663 0.00000 0.74006 0.25909 -0.85493 + 68 5PZ 0.00000 0.99733 0.00000 0.00000 0.00000 + 69 5 H 1S 0.00181 0.00044 -0.08547 0.03900 -0.01585 + 70 2S -0.00552 0.56530 -1.87510 -2.37807 -3.57911 + 71 3S 0.12798 0.47705 -0.05338 -0.83547 -0.97572 + 72 4PX 0.00660 -0.00754 0.00464 -0.00455 0.00737 + 73 4PY 0.00077 0.00133 0.00005 0.00215 0.00906 + 74 4PZ -0.00654 -0.00283 0.01096 0.01045 0.01605 + 75 5PX 0.50915 -0.75094 -0.27413 -0.26419 0.05372 + 76 5PY 0.60882 0.48186 0.54406 0.04032 -0.52888 + 77 5PZ -0.65397 -0.34834 -0.30351 1.04997 0.23620 + 78 6 H 1S 0.00181 -0.00044 -0.08547 0.03900 -0.01585 + 79 2S -0.00552 -0.56530 -1.87510 -2.37807 -3.57911 + 80 3S 0.12798 -0.47705 -0.05338 -0.83547 -0.97572 + 81 4PX 0.00660 0.00754 0.00464 -0.00455 0.00737 + 82 4PY 0.00077 -0.00133 0.00005 0.00215 0.00906 + 83 4PZ 0.00654 -0.00283 -0.01096 -0.01045 -0.01605 + 84 5PX 0.50915 0.75094 -0.27413 -0.26419 0.05372 + 85 5PY 0.60882 -0.48186 0.54406 0.04032 -0.52888 + 86 5PZ 0.65397 -0.34834 0.30351 -1.04997 -0.23620 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.44699 0.48550 0.49354 0.51913 0.55121 + 1 1 C 1S 0.00000 -0.04084 0.00000 -0.03473 -0.08327 + 2 2S 0.00000 0.00446 0.00000 0.01182 -0.08743 + 3 3S 0.00000 1.87443 0.00000 2.26561 7.75703 + 4 4S 0.00000 1.87918 0.00000 3.50975 5.30480 + 5 5PX 0.00000 0.04967 0.00000 -0.01850 0.01246 + 6 5PY 0.00000 0.03191 0.00000 0.03853 0.18559 + 7 5PZ -0.15555 0.00000 0.03024 0.00000 0.00000 + 8 6PX 0.00000 2.87285 0.00000 -0.88345 -1.35115 + 9 6PY 0.00000 0.22998 0.00000 1.43498 3.65943 + 10 6PZ -4.51502 0.00000 0.69182 0.00000 0.00000 + 11 7PX 0.00000 1.98605 0.00000 -0.58179 -0.18825 + 12 7PY 0.00000 -0.10670 0.00000 0.19206 0.83647 + 13 7PZ -3.80373 0.00000 0.52465 0.00000 0.00000 + 14 8D 0 0.00000 0.02280 0.00000 -0.00865 0.00992 + 15 8D+1 -0.05979 0.00000 0.01312 0.00000 0.00000 + 16 8D-1 -0.03309 0.00000 0.00896 0.00000 0.00000 + 17 8D+2 0.00000 -0.01931 0.00000 0.02224 0.02018 + 18 8D-2 0.00000 0.01103 0.00000 -0.03557 0.00123 + 19 9D 0 0.00000 0.18903 0.00000 -0.24229 -0.08265 + 20 9D+1 -0.68790 0.00000 -0.07867 0.00000 0.00000 + 21 9D-1 -0.74223 0.00000 0.02880 0.00000 0.00000 + 22 9D+2 0.00000 -0.35366 0.00000 0.31327 0.51149 + 23 9D-2 0.00000 0.47217 0.00000 0.69206 -0.44691 + 24 2 S 1S 0.00000 -0.00268 0.00000 -0.00295 0.01378 + 25 2S 0.00000 -0.02070 0.00000 0.05427 -0.17794 + 26 3S 0.00000 -0.06816 0.00000 0.04475 -0.08995 + 27 4S 0.00000 0.34994 0.00000 -1.87710 3.28001 + 28 5S 0.00000 2.73030 0.00000 -1.85176 1.34684 + 29 6PX 0.00000 -0.04609 0.00000 0.04249 -0.02062 + 30 6PY 0.00000 -0.01266 0.00000 -0.01830 -0.03279 + 31 6PZ 0.01235 0.00000 0.01499 0.00000 0.00000 + 32 7PX 0.00000 0.09808 0.00000 -0.10940 0.04594 + 33 7PY 0.00000 0.05205 0.00000 0.00636 0.04439 + 34 7PZ -0.03079 0.00000 -0.03136 0.00000 0.00000 + 35 8PX 0.00000 1.45805 0.00000 -1.46171 1.11719 + 36 8PY 0.00000 -0.52577 0.00000 1.44446 1.92387 + 37 8PZ -0.12021 0.00000 -0.36142 0.00000 0.00000 + 38 9PX 0.00000 1.33035 0.00000 -0.59055 0.02095 + 39 9PY 0.00000 0.09486 0.00000 0.14139 0.03681 + 40 9PZ 0.82652 0.00000 -0.30641 0.00000 0.00000 + 41 10D 0 0.00000 -0.09166 0.00000 -0.02381 0.02691 + 42 10D+1 -0.01373 0.00000 -0.03081 0.00000 0.00000 + 43 10D-1 0.06842 0.00000 -0.01113 0.00000 0.00000 + 44 10D+2 0.00000 0.06118 0.00000 0.04001 -0.02642 + 45 10D-2 0.00000 -0.01292 0.00000 -0.04930 0.05322 + 46 11D 0 0.00000 -0.83096 0.00000 -0.12226 -0.36610 + 47 11D+1 -0.17341 0.00000 -0.67020 0.00000 0.00000 + 48 11D-1 0.34608 0.00000 -0.06482 0.00000 0.00000 + 49 11D+2 0.00000 0.82651 0.00000 -0.24546 -0.36566 + 50 11D-2 0.00000 0.13488 0.00000 0.51501 0.45110 + 51 3 H 1S 0.00000 0.17919 0.00000 0.07218 -0.12699 + 52 2S 0.00000 -4.10539 0.00000 3.32111 -2.00944 + 53 3S 0.00000 -0.97290 0.00000 0.91936 -0.19275 + 54 4PX 0.00000 0.02316 0.00000 0.01605 -0.01405 + 55 4PY 0.00000 -0.00636 0.00000 -0.00491 0.00894 + 56 4PZ -0.00653 0.00000 -0.01185 0.00000 0.00000 + 57 5PX 0.00000 0.23323 0.00000 -2.00246 1.24374 + 58 5PY 0.00000 -0.00358 0.00000 -0.79030 -0.84128 + 59 5PZ 0.18590 0.00000 0.71833 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.04503 0.00000 0.00856 0.03277 + 61 2S 0.00000 4.25981 0.00000 -2.00390 -6.89258 + 62 3S 0.00000 2.47798 0.00000 -1.17146 -0.97251 + 63 4PX 0.00000 0.00977 0.00000 -0.02374 -0.00150 + 64 4PY 0.00000 0.00215 0.00000 -0.00937 0.01271 + 65 4PZ 0.00911 0.00000 -0.02347 0.00000 0.00000 + 66 5PX 0.00000 1.40319 0.00000 0.21204 -2.62877 + 67 5PY 0.00000 -0.52281 0.00000 1.36734 -0.17553 + 68 5PZ 0.88258 0.00000 0.80206 0.00000 0.00000 + 69 5 H 1S -0.05641 -0.01293 0.00481 -0.02898 -0.03680 + 70 2S 6.69456 -3.81989 -0.69951 -1.69457 -3.08304 + 71 3S 2.66311 -1.42611 -0.32429 -0.21745 -0.81658 + 72 4PX -0.01856 0.00174 -0.02055 -0.00902 0.00854 + 73 4PY -0.01100 0.00217 0.00329 -0.00204 -0.00198 + 74 4PZ -0.02010 0.01162 0.01692 -0.00027 0.00206 + 75 5PX -0.86805 0.02274 1.17650 0.71322 0.49416 + 76 5PY -0.58724 0.47261 0.12679 -0.61495 0.24460 + 77 5PZ -0.97460 1.04763 -0.45000 0.57744 1.13090 + 78 6 H 1S 0.05641 -0.01293 -0.00481 -0.02898 -0.03680 + 79 2S -6.69456 -3.81989 0.69951 -1.69457 -3.08304 + 80 3S -2.66311 -1.42611 0.32429 -0.21745 -0.81658 + 81 4PX 0.01856 0.00174 0.02055 -0.00902 0.00854 + 82 4PY 0.01100 0.00217 -0.00329 -0.00204 -0.00198 + 83 4PZ -0.02010 -0.01162 0.01692 0.00027 -0.00206 + 84 5PX 0.86805 0.02274 -1.17650 0.71322 0.49416 + 85 5PY 0.58724 0.47261 -0.12679 -0.61495 0.24460 + 86 5PZ -0.97460 -1.04763 -0.45000 -0.57744 -1.13090 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 0.55368 0.57216 0.58931 0.60731 0.61854 + 1 1 C 1S 0.00000 0.00000 0.07725 0.00760 -0.09321 + 2 2S 0.00000 0.00000 0.06041 -0.03653 -0.00901 + 3 3S 0.00000 0.00000 -4.69878 1.01491 5.13723 + 4 4S 0.00000 0.00000 0.03712 -1.67284 4.46499 + 5 5PX 0.00000 0.00000 0.11666 -0.13791 0.01042 + 6 5PY 0.00000 0.00000 0.15206 0.14090 -0.07713 + 7 5PZ 0.03255 -0.11858 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.66694 0.90908 -0.40532 + 9 6PY 0.00000 0.00000 2.47971 2.66316 -1.11410 + 10 6PZ 0.05115 -0.21045 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.72364 -1.00364 0.19301 + 12 7PY 0.00000 0.00000 0.18094 1.16619 -1.41005 + 13 7PZ 0.70635 -0.86388 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00875 0.01990 -0.00081 + 15 8D+1 -0.00164 -0.01464 0.00000 0.00000 0.00000 + 16 8D-1 0.00539 -0.01193 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00854 0.00413 0.00933 + 18 8D-2 0.00000 0.00000 -0.00958 0.02546 -0.00036 + 19 9D 0 0.00000 0.00000 -0.56662 0.19546 -0.51185 + 20 9D+1 0.18957 0.88827 0.00000 0.00000 0.00000 + 21 9D-1 -0.81067 0.38395 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.66104 -0.93335 -0.89316 + 23 9D-2 0.00000 0.00000 -1.06961 0.00580 -0.40539 + 24 2 S 1S 0.00000 0.00000 0.00502 0.00754 -0.01612 + 25 2S 0.00000 0.00000 0.01212 0.01399 0.28161 + 26 3S 0.00000 0.00000 0.08616 0.12189 0.21359 + 27 4S 0.00000 0.00000 -1.60511 -1.67970 -6.63531 + 28 5S 0.00000 0.00000 -1.75922 1.57427 -7.54887 + 29 6PX 0.00000 0.00000 0.00083 0.01863 0.06169 + 30 6PY 0.00000 0.00000 -0.05157 -0.06247 0.01962 + 31 6PZ -0.05025 -0.04846 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.05448 -0.03829 -0.13038 + 33 7PY 0.00000 0.00000 0.08644 0.15244 -0.04571 + 34 7PZ 0.17612 0.12877 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 -3.14805 -1.63494 -4.27248 + 36 8PY 0.00000 0.00000 2.74908 0.84190 -1.45756 + 37 8PZ -0.32162 0.84565 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 -0.72060 -0.73289 -0.53283 + 39 9PY 0.00000 0.00000 0.26764 0.87802 -1.27121 + 40 9PZ 0.54252 0.48660 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.02657 0.01172 0.01545 + 42 10D+1 0.03317 0.06261 0.00000 0.00000 0.00000 + 43 10D-1 0.11198 -0.02125 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 -0.00692 -0.02727 0.01881 + 45 10D-2 0.00000 0.00000 0.09152 -0.06072 0.04217 + 46 11D 0 0.00000 0.00000 -0.12191 -0.43172 1.14226 + 47 11D+1 0.42013 0.99829 0.00000 0.00000 0.00000 + 48 11D-1 0.61653 0.08258 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 -1.60248 -1.49020 -0.20787 + 50 11D-2 0.00000 0.00000 0.34360 -0.95305 0.08869 + 51 3 H 1S 0.00000 0.00000 -0.21465 -0.09541 0.07940 + 52 2S 0.00000 0.00000 5.67529 3.59499 8.13286 + 53 3S 0.00000 0.00000 0.59661 0.93635 0.67134 + 54 4PX 0.00000 0.00000 -0.01133 -0.01208 0.02159 + 55 4PY 0.00000 0.00000 0.04485 -0.01827 0.00007 + 56 4PZ 0.01685 0.03552 0.00000 0.00000 0.00000 + 57 5PX 0.00000 0.00000 -2.27952 -1.04410 -3.51462 + 58 5PY 0.00000 0.00000 -0.73461 1.49167 0.85042 + 59 5PZ -0.26117 -1.46914 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 0.00000 0.12636 -0.14274 -0.04773 + 61 2S 0.00000 0.00000 -0.27212 1.32983 -2.56815 + 62 3S 0.00000 0.00000 0.86863 -1.81936 0.10829 + 63 4PX 0.00000 0.00000 0.00084 0.00884 0.00733 + 64 4PY 0.00000 0.00000 0.01563 -0.02889 0.00799 + 65 4PZ 0.01037 -0.03181 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00000 0.41865 0.13900 -1.70642 + 67 5PY 0.00000 0.00000 -1.53404 -0.22486 -0.27783 + 68 5PZ -0.25913 1.83397 0.00000 0.00000 0.00000 + 69 5 H 1S -0.05109 0.03610 -0.09257 0.01383 -0.05298 + 70 2S 0.74493 -1.43858 0.85371 -1.85037 -0.25539 + 71 3S -1.10721 0.75916 -0.45471 0.39500 -0.07184 + 72 4PX -0.00338 -0.01008 0.01310 -0.00959 0.00806 + 73 4PY -0.02229 0.00336 -0.00571 0.01428 -0.01286 + 74 4PZ 0.01558 -0.00211 -0.00637 0.01126 -0.00585 + 75 5PX -0.12811 0.44923 -0.75286 1.01470 -0.16490 + 76 5PY 1.27926 -0.19584 -0.20824 -0.39580 0.46186 + 77 5PZ -0.92824 0.36838 -0.01950 0.80308 0.40256 + 78 6 H 1S 0.05109 -0.03610 -0.09257 0.01383 -0.05298 + 79 2S -0.74493 1.43858 0.85371 -1.85037 -0.25539 + 80 3S 1.10721 -0.75916 -0.45471 0.39500 -0.07184 + 81 4PX 0.00338 0.01008 0.01310 -0.00959 0.00806 + 82 4PY 0.02229 -0.00336 -0.00571 0.01428 -0.01286 + 83 4PZ 0.01558 -0.00211 0.00637 -0.01126 0.00585 + 84 5PX 0.12811 -0.44923 -0.75286 1.01470 -0.16490 + 85 5PY -1.27926 0.19584 -0.20824 -0.39580 0.46186 + 86 5PZ -0.92824 0.36838 0.01950 -0.80308 -0.40256 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 0.63625 0.64248 0.66382 0.66707 0.69239 + 1 1 C 1S -0.03724 0.00000 0.00000 -0.01446 0.01103 + 2 2S -0.05074 0.00000 0.00000 -0.00689 -0.07609 + 3 3S 3.27827 0.00000 0.00000 1.16565 3.94591 + 4 4S -0.93265 0.00000 0.00000 2.38939 1.45280 + 5 5PX 0.21317 0.00000 0.00000 -0.12885 -0.07150 + 6 5PY -0.03576 0.00000 0.00000 -0.00529 0.14283 + 7 5PZ 0.00000 -0.25327 0.15936 0.00000 0.00000 + 8 6PX 2.96324 0.00000 0.00000 6.65606 -0.56350 + 9 6PY -0.40725 0.00000 0.00000 0.41139 4.11159 + 10 6PZ 0.00000 -4.56497 -6.52756 0.00000 0.00000 + 11 7PX 0.62517 0.00000 0.00000 -0.46117 -0.02709 + 12 7PY 0.61869 0.00000 0.00000 -1.12718 0.58714 + 13 7PZ 0.00000 -0.94060 0.13810 0.00000 0.00000 + 14 8D 0 0.00885 0.00000 0.00000 -0.01625 -0.02239 + 15 8D+1 0.00000 0.00089 0.00790 0.00000 0.00000 + 16 8D-1 0.00000 -0.00095 -0.02046 0.00000 0.00000 + 17 8D+2 -0.01330 0.00000 0.00000 -0.01130 -0.06695 + 18 8D-2 0.01263 0.00000 0.00000 0.02255 0.00385 + 19 9D 0 -1.09763 0.00000 0.00000 2.57946 2.04435 + 20 9D+1 0.00000 1.11627 -2.61445 0.00000 0.00000 + 21 9D-1 0.00000 0.56565 -0.58954 0.00000 0.00000 + 22 9D+2 0.99628 0.00000 0.00000 -1.01853 3.16980 + 23 9D-2 -0.12733 0.00000 0.00000 -0.58799 0.11293 + 24 2 S 1S 0.00451 0.00000 0.00000 -0.00151 0.00414 + 25 2S -0.02268 0.00000 0.00000 0.05601 -0.04992 + 26 3S 0.02700 0.00000 0.00000 0.06473 -0.01714 + 27 4S 1.04798 0.00000 0.00000 -1.07350 0.13271 + 28 5S 2.06514 0.00000 0.00000 -3.21155 1.32634 + 29 6PX 0.01220 0.00000 0.00000 -0.05124 0.04287 + 30 6PY 0.03128 0.00000 0.00000 -0.00026 -0.08403 + 31 6PZ 0.00000 -0.00199 0.06966 0.00000 0.00000 + 32 7PX -0.05277 0.00000 0.00000 0.18809 -0.08142 + 33 7PY -0.07881 0.00000 0.00000 0.01655 0.22568 + 34 7PZ 0.00000 -0.00204 -0.24233 0.00000 0.00000 + 35 8PX 0.80857 0.00000 0.00000 -1.48447 -3.63375 + 36 8PY -0.60132 0.00000 0.00000 0.25394 5.59275 + 37 8PZ 0.00000 0.31972 0.16315 0.00000 0.00000 + 38 9PX -0.23706 0.00000 0.00000 0.41928 -0.52760 + 39 9PY 0.35491 0.00000 0.00000 -0.96374 1.03164 + 40 9PZ 0.00000 -0.02598 -0.23431 0.00000 0.00000 + 41 10D 0 -0.01578 0.00000 0.00000 0.06867 -0.00376 + 42 10D+1 0.00000 -0.00890 -0.00745 0.00000 0.00000 + 43 10D-1 0.00000 -0.02046 0.00168 0.00000 0.00000 + 44 10D+2 -0.00081 0.00000 0.00000 -0.03502 0.09666 + 45 10D-2 -0.05016 0.00000 0.00000 0.05459 0.00734 + 46 11D 0 0.38844 0.00000 0.00000 0.37493 -0.60734 + 47 11D+1 0.00000 -0.82982 0.54183 0.00000 0.00000 + 48 11D-1 0.00000 0.59941 -0.74813 0.00000 0.00000 + 49 11D+2 0.34501 0.00000 0.00000 -0.37599 -2.51074 + 50 11D-2 -1.14385 0.00000 0.00000 0.32220 0.14603 + 51 3 H 1S -0.05238 0.00000 0.00000 -0.10705 0.09243 + 52 2S -2.13070 0.00000 0.00000 2.97781 7.04320 + 53 3S 0.22264 0.00000 0.00000 -0.68262 0.77952 + 54 4PX -0.00023 0.00000 0.00000 -0.03153 0.02001 + 55 4PY -0.00683 0.00000 0.00000 0.01400 -0.00188 + 56 4PZ 0.00000 0.00015 -0.00199 0.00000 0.00000 + 57 5PX 0.98286 0.00000 0.00000 -0.81816 -3.24885 + 58 5PY 0.52584 0.00000 0.00000 0.20122 0.64544 + 59 5PZ 0.00000 0.39226 -0.86618 0.00000 0.00000 + 60 4 H 1S 0.12833 0.00000 0.00000 -0.00687 -0.03855 + 61 2S 2.06305 0.00000 0.00000 15.21541 -5.84625 + 62 3S 0.74765 0.00000 0.00000 -0.40718 -0.70210 + 63 4PX -0.01045 0.00000 0.00000 0.00519 0.02436 + 64 4PY -0.01373 0.00000 0.00000 -0.01803 -0.02144 + 65 4PZ 0.00000 -0.00556 0.03911 0.00000 0.00000 + 66 5PX 1.55066 0.00000 0.00000 5.90851 -1.57834 + 67 5PY 0.16788 0.00000 0.00000 -2.02479 1.78229 + 68 5PZ 0.00000 0.52523 -2.02783 0.00000 0.00000 + 69 5 H 1S -0.04256 0.15738 -0.03859 -0.01319 0.04632 + 70 2S -2.29475 5.57836 13.77623 -8.54744 -4.02760 + 71 3S -0.66366 1.25904 -0.15198 0.57090 -0.43861 + 72 4PX 0.00784 0.01358 -0.01882 -0.03148 -0.00149 + 73 4PY 0.00012 0.00550 -0.01910 0.00574 -0.01327 + 74 4PZ -0.00670 0.01052 0.01175 0.01008 0.00102 + 75 5PX -0.18427 -1.80306 -1.28191 3.23418 0.00158 + 76 5PY 0.76806 -1.26589 -1.92178 1.86993 1.90545 + 77 5PZ 1.64443 -2.22980 -5.11760 1.62466 0.35752 + 78 6 H 1S -0.04256 -0.15738 0.03859 -0.01319 0.04632 + 79 2S -2.29475 -5.57836 -13.77623 -8.54744 -4.02760 + 80 3S -0.66366 -1.25904 0.15198 0.57090 -0.43861 + 81 4PX 0.00784 -0.01358 0.01882 -0.03148 -0.00149 + 82 4PY 0.00012 -0.00550 0.01910 0.00574 -0.01327 + 83 4PZ 0.00670 0.01052 0.01175 -0.01008 -0.00102 + 84 5PX -0.18427 1.80306 1.28191 3.23418 0.00158 + 85 5PY 0.76806 1.26589 1.92178 1.86993 1.90545 + 86 5PZ -1.64443 -2.22980 -5.11760 -1.62466 -0.35752 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 0.76116 0.77449 0.93034 0.95889 0.97802 + 1 1 C 1S 0.00000 0.00840 0.01502 0.00000 -0.02226 + 2 2S 0.00000 -0.01668 0.00873 0.00000 -0.09406 + 3 3S 0.00000 -0.92652 -0.96864 0.00000 -0.75450 + 4 4S 0.00000 1.62694 -1.60073 0.00000 0.52134 + 5 5PX 0.00000 0.10636 0.38427 0.00000 0.05329 + 6 5PY 0.00000 0.13017 -0.08730 0.00000 0.31506 + 7 5PZ 0.00821 0.00000 0.00000 0.09697 0.00000 + 8 6PX 0.00000 3.85653 -0.58312 0.00000 -2.17896 + 9 6PY 0.00000 0.81000 1.33521 0.00000 -4.49598 + 10 6PZ -1.84695 0.00000 0.00000 -2.77345 0.00000 + 11 7PX 0.00000 0.89554 -0.39426 0.00000 -0.73906 + 12 7PY 0.00000 -0.09851 0.99163 0.00000 -0.81786 + 13 7PZ -0.93119 0.00000 0.00000 0.01065 0.00000 + 14 8D 0 0.00000 -0.03994 -0.07074 0.00000 -0.02953 + 15 8D+1 -0.00987 0.00000 0.00000 -0.02476 0.00000 + 16 8D-1 0.01013 0.00000 0.00000 -0.06599 0.00000 + 17 8D+2 0.00000 0.00310 0.10234 0.00000 -0.10355 + 18 8D-2 0.00000 -0.03055 -0.05143 0.00000 0.01065 + 19 9D 0 0.00000 -0.91876 0.88977 0.00000 -0.66510 + 20 9D+1 1.84523 0.00000 0.00000 -0.25178 0.00000 + 21 9D-1 -3.53938 0.00000 0.00000 -1.39980 0.00000 + 22 9D+2 0.00000 0.11810 -0.46648 0.00000 -0.75343 + 23 9D-2 0.00000 3.37002 -0.84327 0.00000 -2.07301 + 24 2 S 1S 0.00000 -0.01073 -0.00628 0.00000 -0.03140 + 25 2S 0.00000 0.04077 -0.09882 0.00000 -0.01092 + 26 3S 0.00000 -0.08631 -0.22983 0.00000 -0.45710 + 27 4S 0.00000 -1.60489 2.24494 0.00000 1.26525 + 28 5S 0.00000 -3.05046 3.63363 0.00000 -2.88683 + 29 6PX 0.00000 -0.01844 0.21102 0.00000 -0.07357 + 30 6PY 0.00000 -0.08045 0.01672 0.00000 -0.19874 + 31 6PZ 0.09597 0.00000 0.00000 -0.28332 0.00000 + 32 7PX 0.00000 0.04996 -0.85719 0.00000 0.40295 + 33 7PY 0.00000 0.27100 -0.10988 0.00000 0.94164 + 34 7PZ -0.30542 0.00000 0.00000 1.30473 0.00000 + 35 8PX 0.00000 -0.00154 2.08109 0.00000 0.42769 + 36 8PY 0.00000 0.31670 0.91239 0.00000 -5.18760 + 37 8PZ -1.52541 0.00000 0.00000 -2.75643 0.00000 + 38 9PX 0.00000 -0.66106 0.07258 0.00000 0.39127 + 39 9PY 0.00000 -0.08380 0.98484 0.00000 -0.55340 + 40 9PZ -0.01050 0.00000 0.00000 0.40380 0.00000 + 41 10D 0 0.00000 0.00980 -0.23221 0.00000 0.06196 + 42 10D+1 0.04110 0.00000 0.00000 -0.12885 0.00000 + 43 10D-1 0.17294 0.00000 0.00000 -0.00632 0.00000 + 44 10D+2 0.00000 0.08362 0.23612 0.00000 0.25908 + 45 10D-2 0.00000 -0.09524 0.05176 0.00000 -0.08994 + 46 11D 0 0.00000 0.50946 -0.17345 0.00000 0.61885 + 47 11D+1 -0.28881 0.00000 0.00000 -0.31712 0.00000 + 48 11D-1 -1.55595 0.00000 0.00000 -0.99642 0.00000 + 49 11D+2 0.00000 -1.04634 -0.59591 0.00000 1.14421 + 50 11D-2 0.00000 2.08531 -0.04083 0.00000 -1.26046 + 51 3 H 1S 0.00000 0.18654 0.69407 0.00000 0.53535 + 52 2S 0.00000 3.72150 -3.31674 0.00000 -4.69259 + 53 3S 0.00000 0.74186 0.47717 0.00000 0.05947 + 54 4PX 0.00000 0.02490 0.16586 0.00000 0.02468 + 55 4PY 0.00000 -0.01796 -0.02263 0.00000 0.02409 + 56 4PZ -0.00044 0.00000 0.00000 0.00475 0.00000 + 57 5PX 0.00000 -1.29444 0.98643 0.00000 2.35750 + 58 5PY 0.00000 -0.27522 -0.10384 0.00000 0.05353 + 59 5PZ 0.11462 0.00000 0.00000 0.42508 0.00000 + 60 4 H 1S 0.00000 0.06475 0.16620 0.00000 -0.02952 + 61 2S 0.00000 9.05185 1.18098 0.00000 -3.59872 + 62 3S 0.00000 0.70334 -0.22176 0.00000 -0.14862 + 63 4PX 0.00000 -0.02869 -0.13183 0.00000 0.04975 + 64 4PY 0.00000 0.02868 0.06952 0.00000 0.05040 + 65 4PZ -0.00132 0.00000 0.00000 0.00686 0.00000 + 66 5PX 0.00000 3.83987 0.73071 0.00000 -1.52242 + 67 5PY 0.00000 0.01130 -1.08398 0.00000 -0.53705 + 68 5PZ 1.57530 0.00000 0.00000 -0.25560 0.00000 + 69 5 H 1S -0.02852 -0.05100 -0.00676 -0.05779 0.00247 + 70 2S 3.63768 -4.46064 -0.93101 6.21076 5.25717 + 71 3S 0.80258 -0.57032 -0.31982 -0.48156 0.40426 + 72 4PX 0.00461 -0.00851 0.00476 -0.01726 -0.01878 + 73 4PY -0.00753 -0.00325 -0.05031 0.00026 0.02094 + 74 4PZ 0.00483 -0.02897 -0.03136 -0.01960 -0.02602 + 75 5PX -1.61022 0.19381 1.10996 -1.10847 -0.50644 + 76 5PY 0.99941 -0.31074 0.30190 -0.65871 -0.44796 + 77 5PZ -0.99097 2.07988 -0.15025 -2.02790 -1.52717 + 78 6 H 1S 0.02852 -0.05100 -0.00676 0.05779 0.00247 + 79 2S -3.63768 -4.46064 -0.93101 -6.21076 5.25717 + 80 3S -0.80258 -0.57032 -0.31982 0.48156 0.40426 + 81 4PX -0.00461 -0.00851 0.00476 0.01726 -0.01878 + 82 4PY 0.00753 -0.00325 -0.05031 -0.00026 0.02094 + 83 4PZ 0.00483 0.02897 0.03136 -0.01960 0.02602 + 84 5PX 1.61022 0.19381 1.10996 1.10847 -0.50644 + 85 5PY -0.99941 -0.31074 0.30190 0.65871 -0.44796 + 86 5PZ -0.99097 -2.07988 0.15025 -2.02790 1.52717 + 56 57 58 59 60 + V V V V V + Eigenvalues -- 1.02861 1.08056 1.10376 1.16212 1.16655 + 1 1 C 1S 0.00000 0.01362 0.02912 -0.01318 0.00000 + 2 2S 0.00000 -0.21587 -0.52773 0.07129 0.00000 + 3 3S 0.00000 0.09761 3.16818 -0.70114 0.00000 + 4 4S 0.00000 2.74274 7.61295 -0.53490 0.00000 + 5 5PX 0.00000 -0.69208 0.33953 -0.13823 0.00000 + 6 5PY 0.00000 -0.26928 -0.32968 0.12576 0.00000 + 7 5PZ -0.79010 0.00000 0.00000 0.00000 0.32564 + 8 6PX 0.00000 4.54625 -2.28260 1.00359 0.00000 + 9 6PY 0.00000 -0.15567 1.14765 1.74481 0.00000 + 10 6PZ 3.31817 0.00000 0.00000 0.00000 -3.07856 + 11 7PX 0.00000 1.55482 -0.85824 0.38056 0.00000 + 12 7PY 0.00000 -0.02968 -1.15106 -0.22814 0.00000 + 13 7PZ 1.12189 0.00000 0.00000 0.00000 -1.31235 + 14 8D 0 0.00000 0.20594 0.03957 0.14112 0.00000 + 15 8D+1 0.27735 0.00000 0.00000 0.00000 0.02024 + 16 8D-1 0.25956 0.00000 0.00000 0.00000 0.10767 + 17 8D+2 0.00000 -0.08135 0.21489 0.24822 0.00000 + 18 8D-2 0.00000 0.15269 -0.03069 -0.00226 0.00000 + 19 9D 0 0.00000 -1.19169 0.10620 -0.24777 0.00000 + 20 9D+1 -1.32702 0.00000 0.00000 0.00000 0.09576 + 21 9D-1 -0.97579 0.00000 0.00000 0.00000 -0.87356 + 22 9D+2 0.00000 -0.17372 -0.47782 0.05209 0.00000 + 23 9D-2 0.00000 0.10098 -0.15684 -0.04151 0.00000 + 24 2 S 1S 0.00000 0.00539 0.00187 -0.02490 0.00000 + 25 2S 0.00000 0.00593 0.02405 -0.12036 0.00000 + 26 3S 0.00000 0.08843 0.05888 -0.53716 0.00000 + 27 4S 0.00000 0.89578 -1.60625 -0.21774 0.00000 + 28 5S 0.00000 -0.43433 -4.78054 0.39205 0.00000 + 29 6PX 0.00000 0.09490 -0.06814 -0.07975 0.00000 + 30 6PY 0.00000 -0.06420 -0.05970 0.14169 0.00000 + 31 6PZ -0.02487 0.00000 0.00000 0.00000 -0.01452 + 32 7PX 0.00000 -0.43144 0.31677 0.47184 0.00000 + 33 7PY 0.00000 0.32997 0.23319 -0.83322 0.00000 + 34 7PZ 0.14152 0.00000 0.00000 0.00000 0.07851 + 35 8PX 0.00000 1.89105 -1.76951 -2.87325 0.00000 + 36 8PY 0.00000 -1.65381 -0.10531 3.69138 0.00000 + 37 8PZ -1.13690 0.00000 0.00000 0.00000 -0.40477 + 38 9PX 0.00000 -0.20073 0.16953 -0.41975 0.00000 + 39 9PY 0.00000 -0.18499 -1.14691 0.47760 0.00000 + 40 9PZ -0.23150 0.00000 0.00000 0.00000 0.35336 + 41 10D 0 0.00000 -0.13271 0.19689 0.23759 0.00000 + 42 10D+1 0.17120 0.00000 0.00000 0.00000 0.88052 + 43 10D-1 -0.07837 0.00000 0.00000 0.00000 -0.70731 + 44 10D+2 0.00000 0.14566 -0.03432 0.74136 0.00000 + 45 10D-2 0.00000 0.21387 -0.08950 0.23202 0.00000 + 46 11D 0 0.00000 0.48591 -0.16075 -0.39597 0.00000 + 47 11D+1 0.18618 0.00000 0.00000 0.00000 -0.94261 + 48 11D-1 -0.62124 0.00000 0.00000 0.00000 0.55413 + 49 11D+2 0.00000 0.51921 -0.28750 -2.50564 0.00000 + 50 11D-2 0.00000 -0.10208 0.05629 -0.29252 0.00000 + 51 3 H 1S 0.00000 0.25603 -0.18550 0.32835 0.00000 + 52 2S 0.00000 -3.56251 3.10336 3.77129 0.00000 + 53 3S 0.00000 -0.13265 -0.21754 0.00874 0.00000 + 54 4PX 0.00000 0.07183 -0.05137 -0.06215 0.00000 + 55 4PY 0.00000 0.06662 -0.03251 0.10230 0.00000 + 56 4PZ 0.05066 0.00000 0.00000 0.00000 0.18944 + 57 5PX 0.00000 1.20324 -1.13548 -1.02304 0.00000 + 58 5PY 0.00000 -0.72415 0.42084 -0.06634 0.00000 + 59 5PZ 0.04517 0.00000 0.00000 0.00000 0.31528 + 60 4 H 1S 0.00000 0.04195 0.71166 0.13941 0.00000 + 61 2S 0.00000 5.22494 -5.44481 -0.87913 0.00000 + 62 3S 0.00000 0.98822 -1.07218 0.14028 0.00000 + 63 4PX 0.00000 0.15590 -0.29650 0.02041 0.00000 + 64 4PY 0.00000 -0.08314 0.03163 -0.09312 0.00000 + 65 4PZ -0.07459 0.00000 0.00000 0.00000 0.01100 + 66 5PX 0.00000 1.72177 -1.06600 -0.54346 0.00000 + 67 5PY 0.00000 -1.13470 0.20109 0.62767 0.00000 + 68 5PZ -1.31380 0.00000 0.00000 0.00000 0.39683 + 69 5 H 1S 0.33962 0.39828 0.61312 0.02391 0.09760 + 70 2S -1.25656 -2.76168 -1.35309 -1.04344 3.53655 + 71 3S -0.60592 -0.82407 0.08399 -0.03342 0.93544 + 72 4PX 0.14735 0.05786 0.08730 0.01528 -0.02831 + 73 4PY 0.12543 0.06790 0.00272 -0.04998 -0.04103 + 74 4PZ 0.20314 0.19784 0.11307 0.01105 -0.02626 + 75 5PX 0.54640 -0.54332 0.27820 -0.08546 -0.71637 + 76 5PY 0.44060 -0.25487 -0.19097 0.40213 -0.05722 + 77 5PZ -0.35090 0.90821 -0.26441 0.51073 -0.66208 + 78 6 H 1S -0.33962 0.39828 0.61312 0.02391 -0.09760 + 79 2S 1.25656 -2.76168 -1.35309 -1.04344 -3.53655 + 80 3S 0.60592 -0.82407 0.08399 -0.03342 -0.93544 + 81 4PX -0.14735 0.05786 0.08730 0.01528 0.02831 + 82 4PY -0.12543 0.06790 0.00272 -0.04998 0.04103 + 83 4PZ 0.20314 -0.19784 -0.11307 -0.01105 -0.02626 + 84 5PX -0.54640 -0.54332 0.27820 -0.08546 0.71637 + 85 5PY -0.44060 -0.25487 -0.19097 0.40213 0.05722 + 86 5PZ -0.35090 -0.90821 0.26441 -0.51073 -0.66208 + 61 62 63 64 65 + V V V V V + Eigenvalues -- 1.21375 1.23164 1.26057 1.32666 1.39838 + 1 1 C 1S 0.00000 0.02266 0.00987 0.00256 0.03489 + 2 2S 0.00000 -0.14346 0.03553 0.10312 -0.42965 + 3 3S 0.00000 2.04998 0.58443 1.83452 0.21140 + 4 4S 0.00000 2.17961 2.46207 0.35004 1.55478 + 5 5PX 0.00000 0.04973 0.01455 -0.06266 -0.34920 + 6 5PY 0.00000 -0.11220 -0.37951 -0.62384 0.71016 + 7 5PZ -0.16358 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.25986 -0.70193 0.47139 3.52372 + 9 6PY 0.00000 3.48855 5.81311 7.21168 -1.55815 + 10 6PZ 1.81467 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.09183 -0.07664 0.35882 1.11959 + 12 7PY 0.00000 0.07896 0.12607 1.08871 -0.96606 + 13 7PZ 0.75437 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.07936 0.11974 -0.07470 -0.03279 + 15 8D+1 -0.11805 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.19678 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.04009 -0.09186 -0.08542 0.19646 + 18 8D-2 0.00000 -0.10338 0.25311 -0.05860 0.00006 + 19 9D 0 0.00000 0.42459 -0.03188 1.03350 0.49077 + 20 9D+1 0.32059 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 1.31648 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.87133 1.63266 1.79050 -0.66974 + 23 9D-2 0.00000 -0.13581 -1.25494 -0.06314 0.01103 + 24 2 S 1S 0.00000 -0.01326 0.00908 -0.03626 -0.03515 + 25 2S 0.00000 -0.02573 0.04171 -0.24766 -0.16854 + 26 3S 0.00000 -0.22517 0.19634 -0.87422 -0.75793 + 27 4S 0.00000 -0.14797 -0.68449 4.12633 0.96790 + 28 5S 0.00000 -3.08641 -1.64863 2.60575 -0.45193 + 29 6PX 0.00000 -0.12011 -0.04904 -0.03488 0.01897 + 30 6PY 0.00000 0.02042 0.07104 0.03145 0.07039 + 31 6PZ -0.02443 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.68115 0.33957 0.28302 -0.06072 + 33 7PY 0.00000 -0.11253 -0.41385 -0.15298 -0.48795 + 34 7PZ 0.15086 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 -4.18527 -4.61894 -2.30961 0.40609 + 36 8PY 0.00000 2.80384 5.68174 5.50221 0.56539 + 37 8PZ -0.13766 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 -0.69695 -0.25349 0.09626 0.58904 + 39 9PY 0.00000 -0.66532 -0.12107 0.47602 -0.52294 + 40 9PZ -0.39363 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 -0.91990 -0.26888 0.64195 -0.11013 + 42 10D+1 0.78220 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.81778 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 -0.16771 0.08725 -0.43211 -0.61592 + 45 10D-2 0.00000 0.54105 -0.91140 0.25459 -0.40667 + 46 11D 0 0.00000 0.83200 0.45693 -1.01969 -0.17548 + 47 11D+1 -0.97540 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 -0.62835 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 -1.58785 -2.71756 -1.71765 0.23339 + 50 11D-2 0.00000 -0.76563 1.63253 -0.44491 0.37611 + 51 3 H 1S 0.00000 0.22969 0.52729 0.84443 0.41719 + 52 2S 0.00000 6.13019 7.37264 2.03595 -1.88558 + 53 3S 0.00000 0.44512 0.13843 0.13337 -0.87909 + 54 4PX 0.00000 -0.08227 -0.12990 0.08791 0.11081 + 55 4PY 0.00000 0.07137 -0.06347 -0.02321 -0.05085 + 56 4PZ 0.11757 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -1.73030 -2.64121 -1.21434 0.36371 + 58 5PY 0.00000 0.53921 -0.77565 0.19886 -0.50005 + 59 5PZ 0.33857 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 0.09302 -0.52850 -0.00163 0.58717 + 61 2S 0.00000 -3.55261 -3.32680 -4.14025 4.39558 + 62 3S 0.00000 -0.39869 -0.24735 0.18204 1.30032 + 63 4PX 0.00000 -0.07332 0.06932 0.01005 0.02012 + 64 4PY 0.00000 0.02711 0.00746 0.05113 0.02775 + 65 4PZ 0.04055 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 -1.16441 -0.78437 -1.38860 1.06410 + 67 5PY 0.00000 0.41424 -1.01268 0.28662 -0.23808 + 68 5PZ -0.47044 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.37608 -0.03614 0.09633 -0.32561 0.09422 + 70 2S -1.49570 -1.28089 -2.31336 -3.01627 -2.54466 + 71 3S -0.35535 0.00928 -0.19954 -0.57300 -0.33602 + 72 4PX -0.04466 0.00430 0.02067 0.02347 0.09555 + 73 4PY 0.03437 0.06011 0.00194 0.06423 -0.00883 + 74 4PZ -0.01606 0.01133 0.05825 -0.00717 0.03684 + 75 5PX 0.28957 0.11521 0.21181 0.03933 0.05330 + 76 5PY -0.64964 -0.05236 0.47888 0.08667 0.87973 + 77 5PZ 0.18982 0.34312 0.59733 0.73241 0.42425 + 78 6 H 1S 0.37608 -0.03614 0.09633 -0.32561 0.09422 + 79 2S 1.49570 -1.28089 -2.31336 -3.01627 -2.54466 + 80 3S 0.35535 0.00928 -0.19954 -0.57300 -0.33602 + 81 4PX 0.04466 0.00430 0.02067 0.02347 0.09555 + 82 4PY -0.03437 0.06011 0.00194 0.06423 -0.00883 + 83 4PZ -0.01606 -0.01133 -0.05825 0.00717 -0.03684 + 84 5PX -0.28957 0.11521 0.21181 0.03933 0.05330 + 85 5PY 0.64964 -0.05236 0.47888 0.08667 0.87973 + 86 5PZ 0.18982 -0.34312 -0.59733 -0.73241 -0.42425 + 66 67 68 69 70 + V V V V V + Eigenvalues -- 1.41846 1.42428 1.66584 1.77868 1.79794 + 1 1 C 1S 0.00000 -0.01664 -0.03817 0.00000 -0.00523 + 2 2S 0.00000 0.07408 -0.63913 0.00000 -0.09815 + 3 3S 0.00000 1.26510 4.24676 0.00000 0.43916 + 4 4S 0.00000 0.82475 2.26088 0.00000 0.42856 + 5 5PX 0.00000 -0.34734 0.04381 0.00000 -0.06120 + 6 5PY 0.00000 -0.41255 -0.12445 0.00000 0.02207 + 7 5PZ 0.49225 0.00000 0.00000 -0.04197 0.00000 + 8 6PX 0.00000 5.79735 -1.44124 0.00000 2.17531 + 9 6PY 0.00000 2.23804 3.43440 0.00000 0.48077 + 10 6PZ -7.09705 0.00000 0.00000 1.80364 0.00000 + 11 7PX 0.00000 0.75874 -0.00423 0.00000 0.49886 + 12 7PY 0.00000 0.04961 0.61604 0.00000 0.02555 + 13 7PZ -1.51878 0.00000 0.00000 0.49114 0.00000 + 14 8D 0 0.00000 -0.38950 0.11866 0.00000 0.49475 + 15 8D+1 0.39436 0.00000 0.00000 0.56792 0.00000 + 16 8D-1 0.17149 0.00000 0.00000 -0.79959 0.00000 + 17 8D+2 0.00000 0.15484 -0.10533 0.00000 -0.18911 + 18 8D-2 0.00000 -0.22087 -0.08096 0.00000 -0.84851 + 19 9D 0 0.00000 2.36808 -0.05501 0.00000 -1.63864 + 20 9D+1 -2.23721 0.00000 0.00000 -1.79454 0.00000 + 21 9D-1 -1.12976 0.00000 0.00000 2.82367 0.00000 + 22 9D+2 0.00000 -0.82831 1.42507 0.00000 0.57744 + 23 9D-2 0.00000 1.00528 0.56022 0.00000 2.96643 + 24 2 S 1S 0.00000 0.00152 -0.13474 0.00000 0.02446 + 25 2S 0.00000 -0.00950 -0.87772 0.00000 0.16119 + 26 3S 0.00000 0.00965 -3.23920 0.00000 0.59079 + 27 4S 0.00000 0.36933 12.22940 0.00000 -3.15605 + 28 5S 0.00000 -0.73781 3.09539 0.00000 -1.09673 + 29 6PX 0.00000 0.01463 0.05622 0.00000 -0.01219 + 30 6PY 0.00000 -0.04022 0.03214 0.00000 0.01671 + 31 6PZ -0.03109 0.00000 0.00000 0.01879 0.00000 + 32 7PX 0.00000 -0.07095 -0.45815 0.00000 0.09995 + 33 7PY 0.00000 0.24692 -0.15535 0.00000 -0.14067 + 34 7PZ 0.13066 0.00000 0.00000 -0.09544 0.00000 + 35 8PX 0.00000 -0.44872 6.08142 0.00000 -0.80196 + 36 8PY 0.00000 0.48368 2.02163 0.00000 0.70587 + 37 8PZ -0.12367 0.00000 0.00000 1.32034 0.00000 + 38 9PX 0.00000 -0.10447 0.31112 0.00000 -0.38179 + 39 9PY 0.00000 -0.34728 0.27619 0.00000 0.00635 + 40 9PZ 0.13301 0.00000 0.00000 -0.09526 0.00000 + 41 10D 0 0.00000 -0.15906 -0.09303 0.00000 0.00160 + 42 10D+1 0.07772 0.00000 0.00000 0.03169 0.00000 + 43 10D-1 0.62536 0.00000 0.00000 -0.10565 0.00000 + 44 10D+2 0.00000 0.39507 0.22486 0.00000 0.01080 + 45 10D-2 0.00000 -0.35286 -0.19869 0.00000 -0.07878 + 46 11D 0 0.00000 -0.08009 -1.18812 0.00000 0.36720 + 47 11D+1 0.16504 0.00000 0.00000 0.18506 0.00000 + 48 11D-1 -0.49502 0.00000 0.00000 0.81029 0.00000 + 49 11D+2 0.00000 -0.37541 0.63586 0.00000 -0.75710 + 50 11D-2 0.00000 0.13568 0.40834 0.00000 1.03891 + 51 3 H 1S 0.00000 -0.43202 -0.92880 0.00000 0.07587 + 52 2S 0.00000 1.85319 -8.91575 0.00000 3.84602 + 53 3S 0.00000 -0.19565 -0.23072 0.00000 0.32281 + 54 4PX 0.00000 -0.08392 0.10940 0.00000 0.00616 + 55 4PY 0.00000 -0.16537 0.09256 0.00000 -0.19078 + 56 4PZ -0.00141 0.00000 0.00000 0.00165 0.00000 + 57 5PX 0.00000 -0.45026 3.41060 0.00000 -1.52318 + 58 5PY 0.00000 0.67296 -0.99021 0.00000 0.20119 + 59 5PZ -0.12039 0.00000 0.00000 -0.03711 0.00000 + 60 4 H 1S 0.00000 0.77885 -0.40871 0.00000 0.00934 + 61 2S 0.00000 8.19451 -4.06122 0.00000 3.11921 + 62 3S 0.00000 0.29207 -0.23714 0.00000 0.32263 + 63 4PX 0.00000 0.03772 -0.03377 0.00000 0.10184 + 64 4PY 0.00000 0.12424 0.12166 0.00000 0.35596 + 65 4PZ -0.16785 0.00000 0.00000 -0.24746 0.00000 + 66 5PX 0.00000 1.95734 -0.77054 0.00000 1.40289 + 67 5PY 0.00000 -0.93005 0.57396 0.00000 0.70249 + 68 5PZ -0.13299 0.00000 0.00000 -1.31291 0.00000 + 69 5 H 1S 0.79931 -0.53344 -0.03079 -0.07963 0.01245 + 70 2S 9.07906 -5.50490 -2.43025 -2.38061 -2.03523 + 71 3S 0.98632 -0.12386 -0.54598 -0.35120 -0.25836 + 72 4PX 0.03929 0.09584 -0.07410 0.21127 -0.14716 + 73 4PY 0.08391 -0.01044 0.13206 -0.32417 -0.19503 + 74 4PZ -0.09933 -0.04557 0.04386 0.03367 0.17182 + 75 5PX -0.88908 0.91317 0.20310 1.13679 -0.63129 + 76 5PY -1.21883 0.57863 0.05027 -0.60629 -0.28076 + 77 5PZ -1.94122 1.01262 0.64786 0.58761 1.42026 + 78 6 H 1S -0.79931 -0.53344 -0.03079 0.07963 0.01245 + 79 2S -9.07906 -5.50490 -2.43025 2.38061 -2.03523 + 80 3S -0.98632 -0.12386 -0.54598 0.35120 -0.25836 + 81 4PX -0.03929 0.09584 -0.07410 -0.21127 -0.14716 + 82 4PY -0.08391 -0.01044 0.13206 0.32417 -0.19503 + 83 4PZ -0.09933 0.04557 -0.04386 0.03367 -0.17182 + 84 5PX 0.88908 0.91317 0.20310 -1.13679 -0.63129 + 85 5PY 1.21883 0.57863 0.05027 0.60629 -0.28076 + 86 5PZ -1.94122 -1.01262 -0.64786 0.58761 -1.42026 + 71 72 73 74 75 + V V V V V + Eigenvalues -- 1.87004 1.89521 1.91226 2.05421 2.06417 + 1 1 C 1S 0.00000 0.00000 -0.07721 0.00000 -0.23206 + 2 2S 0.00000 0.00000 -0.95362 0.00000 -2.54316 + 3 3S 0.00000 0.00000 5.36806 0.00000 16.08700 + 4 4S 0.00000 0.00000 1.33390 0.00000 5.46583 + 5 5PX 0.00000 0.00000 0.01906 0.00000 0.05948 + 6 5PY 0.00000 0.00000 0.13078 0.00000 -0.08291 + 7 5PZ -0.00538 0.03060 0.00000 0.05282 0.00000 + 8 6PX 0.00000 0.00000 -0.08760 0.00000 -1.49070 + 9 6PY 0.00000 0.00000 0.27337 0.00000 2.29046 + 10 6PZ 0.03738 -0.86558 0.00000 -3.77609 0.00000 + 11 7PX 0.00000 0.00000 -0.54015 0.00000 -0.12557 + 12 7PY 0.00000 0.00000 0.09174 0.00000 -0.05349 + 13 7PZ -0.02147 -0.21207 0.00000 -0.07210 0.00000 + 14 8D 0 0.00000 0.00000 -0.07798 0.00000 0.19266 + 15 8D+1 -0.01855 -0.08200 0.00000 0.02619 0.00000 + 16 8D-1 0.02440 0.02585 0.00000 0.36215 0.00000 + 17 8D+2 0.00000 0.00000 -0.06701 0.00000 0.40666 + 18 8D-2 0.00000 0.00000 -0.09981 0.00000 0.20172 + 19 9D 0 0.00000 0.00000 0.19522 0.00000 0.13958 + 20 9D+1 0.11132 -0.05985 0.00000 -0.66720 0.00000 + 21 9D-1 -0.09430 -0.16594 0.00000 -0.61596 0.00000 + 22 9D+2 0.00000 0.00000 0.11371 0.00000 0.24361 + 23 9D-2 0.00000 0.00000 -0.19229 0.00000 -0.18800 + 24 2 S 1S 0.00000 0.00000 0.00375 0.00000 0.02075 + 25 2S 0.00000 0.00000 0.07982 0.00000 0.11025 + 26 3S 0.00000 0.00000 0.16903 0.00000 0.46057 + 27 4S 0.00000 0.00000 -1.27130 0.00000 -1.10159 + 28 5S 0.00000 0.00000 0.09666 0.00000 -1.58340 + 29 6PX 0.00000 0.00000 0.00947 0.00000 -0.02135 + 30 6PY 0.00000 0.00000 0.02415 0.00000 -0.03764 + 31 6PZ -0.00151 0.02873 0.00000 -0.02181 0.00000 + 32 7PX 0.00000 0.00000 -0.02093 0.00000 0.09027 + 33 7PY 0.00000 0.00000 -0.19152 0.00000 0.19840 + 34 7PZ 0.01684 -0.08565 0.00000 0.06216 0.00000 + 35 8PX 0.00000 0.00000 -0.70979 0.00000 -0.32794 + 36 8PY 0.00000 0.00000 0.19819 0.00000 -0.90988 + 37 8PZ -0.13897 0.10138 0.00000 0.10148 0.00000 + 38 9PX 0.00000 0.00000 0.05520 0.00000 0.02972 + 39 9PY 0.00000 0.00000 0.01366 0.00000 -0.41815 + 40 9PZ -0.00393 0.21567 0.00000 0.04166 0.00000 + 41 10D 0 0.00000 0.00000 0.09356 0.00000 -0.03331 + 42 10D+1 -0.01026 -0.49424 0.00000 0.04164 0.00000 + 43 10D-1 0.00654 0.10818 0.00000 0.25737 0.00000 + 44 10D+2 0.00000 0.00000 0.20765 0.00000 -0.06552 + 45 10D-2 0.00000 0.00000 0.26129 0.00000 0.13607 + 46 11D 0 0.00000 0.00000 0.00969 0.00000 0.20274 + 47 11D+1 -0.09417 0.32764 0.00000 -0.00280 0.00000 + 48 11D-1 -0.04731 -0.16795 0.00000 0.03178 0.00000 + 49 11D+2 0.00000 0.00000 -0.39091 0.00000 0.42154 + 50 11D-2 0.00000 0.00000 -0.10085 0.00000 -0.20637 + 51 3 H 1S 0.00000 0.00000 0.11778 0.00000 -0.05075 + 52 2S 0.00000 0.00000 1.07707 0.00000 0.52866 + 53 3S 0.00000 0.00000 0.07098 0.00000 0.07090 + 54 4PX 0.00000 0.00000 -0.15609 0.00000 0.07712 + 55 4PY 0.00000 0.00000 -0.95302 0.00000 0.07349 + 56 4PZ 0.09928 1.15911 0.00000 -0.04037 0.00000 + 57 5PX 0.00000 0.00000 -0.35546 0.00000 -0.31177 + 58 5PY 0.00000 0.00000 0.62757 0.00000 0.27706 + 59 5PZ 0.06579 -0.82455 0.00000 -0.01191 0.00000 + 60 4 H 1S 0.00000 0.00000 -0.22641 0.00000 -0.89132 + 61 2S 0.00000 0.00000 -1.58961 0.00000 -7.02903 + 62 3S 0.00000 0.00000 -0.74852 0.00000 -0.53632 + 63 4PX 0.00000 0.00000 -0.17697 0.00000 0.06854 + 64 4PY 0.00000 0.00000 -0.39291 0.00000 0.14711 + 65 4PZ 0.66532 -0.08404 0.00000 0.61367 0.00000 + 66 5PX 0.00000 0.00000 -0.33893 0.00000 -2.43475 + 67 5PY 0.00000 0.00000 0.41023 0.00000 0.41756 + 68 5PZ -0.52929 0.07980 0.00000 -0.36265 0.00000 + 69 5 H 1S -0.02672 0.02507 -0.10831 0.43815 -0.72600 + 70 2S 0.02956 1.45542 -1.99724 4.75022 -4.16331 + 71 3S 0.02612 0.12620 0.08367 -0.16922 -0.51411 + 72 4PX 0.57346 -0.02958 -0.12234 -0.07252 0.22755 + 73 4PY 0.05135 -0.03685 0.20403 -0.61139 -0.23916 + 74 4PZ -0.33689 0.03289 0.02798 0.39173 0.03660 + 75 5PX -0.54910 -0.15237 0.50915 -0.62550 0.59670 + 76 5PY -0.01531 -0.20709 0.46103 -0.12038 0.55952 + 77 5PZ 0.27909 -0.49533 0.48270 -1.47114 1.15954 + 78 6 H 1S 0.02672 -0.02507 -0.10831 -0.43815 -0.72600 + 79 2S -0.02956 -1.45542 -1.99724 -4.75022 -4.16331 + 80 3S -0.02612 -0.12620 0.08367 0.16922 -0.51411 + 81 4PX -0.57346 0.02958 -0.12234 0.07252 0.22755 + 82 4PY -0.05135 0.03685 0.20403 0.61139 -0.23916 + 83 4PZ -0.33689 0.03289 -0.02798 0.39173 -0.03660 + 84 5PX 0.54910 0.15237 0.50915 0.62550 0.59670 + 85 5PY 0.01531 0.20709 0.46103 0.12038 0.55952 + 86 5PZ 0.27909 -0.49533 -0.48270 -1.47114 -1.15954 + 76 77 78 79 80 + V V V V V + Eigenvalues -- 2.10466 2.20351 2.21183 2.22154 2.39100 + 1 1 C 1S -0.05615 -0.08817 0.00000 0.13214 0.04235 + 2 2S -0.59614 -0.75363 0.00000 1.04740 0.34697 + 3 3S 3.95507 4.19939 0.00000 -5.41243 -0.32127 + 4 4S 1.95523 1.57087 0.00000 -2.42663 -0.05831 + 5 5PX -0.01122 -0.54458 0.00000 -0.32416 0.21167 + 6 5PY -0.10497 0.14359 0.00000 -0.32564 -0.00035 + 7 5PZ 0.00000 0.00000 0.67788 0.00000 0.00000 + 8 6PX 3.56636 5.78266 0.00000 2.60608 -0.20555 + 9 6PY 1.32310 -2.96961 0.00000 5.93243 4.18201 + 10 6PZ 0.00000 0.00000 -6.22947 0.00000 0.00000 + 11 7PX 0.18874 0.55627 0.00000 0.26510 -0.11593 + 12 7PY -0.19117 -0.50928 0.00000 0.73252 0.18997 + 13 7PZ 0.00000 0.00000 -0.82135 0.00000 0.00000 + 14 8D 0 0.00085 0.15632 0.00000 0.74976 -0.12722 + 15 8D+1 0.00000 0.00000 -0.56461 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.55882 0.00000 0.00000 + 17 8D+2 0.31117 -0.70028 0.00000 0.69281 -0.05355 + 18 8D-2 -0.25366 0.41499 0.00000 0.27555 -0.02581 + 19 9D 0 0.72351 0.54153 0.00000 0.67932 0.56765 + 20 9D+1 0.00000 0.00000 -0.66421 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.57171 0.00000 0.00000 + 22 9D+2 -0.45640 -1.09715 0.00000 0.74912 1.12751 + 23 9D-2 0.39969 0.41843 0.00000 0.10698 0.28998 + 24 2 S 1S 0.01985 0.02209 0.00000 -0.04407 -0.05381 + 25 2S 0.07737 0.32327 0.00000 -0.51490 -0.25534 + 26 3S 0.40474 0.78862 0.00000 -1.39375 -1.17793 + 27 4S -0.73187 -3.90501 0.00000 6.44998 4.04864 + 28 5S -1.40261 -1.44015 0.00000 2.50356 1.36720 + 29 6PX -0.00905 0.03847 0.00000 0.00202 0.13531 + 30 6PY -0.02891 0.05075 0.00000 -0.11465 -0.04768 + 31 6PZ 0.00000 0.00000 0.00346 0.00000 0.00000 + 32 7PX 0.11570 -0.19089 0.00000 -0.02826 -0.66995 + 33 7PY 0.17130 -0.16730 0.00000 0.42752 0.19576 + 34 7PZ 0.00000 0.00000 -0.00333 0.00000 0.00000 + 35 8PX -0.89214 -0.12959 0.00000 0.02039 -0.06997 + 36 8PY -0.12373 -3.02045 0.00000 4.76905 3.27788 + 37 8PZ 0.00000 0.00000 0.14317 0.00000 0.00000 + 38 9PX -0.13469 0.11182 0.00000 0.01869 0.05064 + 39 9PY -0.30789 -0.37598 0.00000 0.31402 0.06291 + 40 9PZ 0.00000 0.00000 0.07720 0.00000 0.00000 + 41 10D 0 -0.13133 0.24553 0.00000 -0.37170 0.24574 + 42 10D+1 0.00000 0.00000 0.04003 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 -0.03507 0.00000 0.00000 + 44 10D+2 -0.09704 0.15015 0.00000 -0.50365 -0.75292 + 45 10D-2 -0.35884 0.05679 0.00000 0.06952 0.17152 + 46 11D 0 0.28709 0.37864 0.00000 -0.61024 -0.51887 + 47 11D+1 0.00000 0.00000 0.02907 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.07400 0.00000 0.00000 + 49 11D+2 -0.03264 0.80744 0.00000 -1.24334 -0.69332 + 50 11D-2 -0.03156 -0.37027 0.00000 0.13225 0.04576 + 51 3 H 1S 0.15067 0.15172 0.00000 -0.04874 0.44159 + 52 2S 1.04022 -0.13204 0.00000 0.09507 0.46734 + 53 3S -0.04258 -0.26375 0.00000 -0.07091 -0.35946 + 54 4PX 0.17942 -0.27786 0.00000 -0.06679 -1.15070 + 55 4PY 0.50664 0.16516 0.00000 -0.38133 0.08451 + 56 4PZ 0.00000 0.00000 -0.02372 0.00000 0.00000 + 57 5PX -0.34882 0.09456 0.00000 0.02574 0.09653 + 58 5PY -0.23885 0.24506 0.00000 0.03369 0.02437 + 59 5PZ 0.00000 0.00000 -0.09441 0.00000 0.00000 + 60 4 H 1S 0.27958 1.03968 0.00000 0.33890 -0.03533 + 61 2S 3.87548 7.46248 0.00000 3.34957 -1.74116 + 62 3S -0.23554 0.50118 0.00000 0.34070 -0.29664 + 63 4PX -0.19645 -0.52725 0.00000 -0.08182 0.07086 + 64 4PY -0.60497 0.23884 0.00000 0.08294 -0.44352 + 65 4PZ 0.00000 0.00000 -0.01064 0.00000 0.00000 + 66 5PX 1.14204 2.53536 0.00000 1.09109 -0.46975 + 67 5PY -0.07687 -0.60368 0.00000 -0.80922 0.40093 + 68 5PZ 0.00000 0.00000 0.21425 0.00000 0.00000 + 69 5 H 1S -0.50196 -0.53273 0.91283 -0.27498 -0.12048 + 70 2S -3.87371 -3.86233 6.99263 -2.05919 -1.46677 + 71 3S -0.02143 -0.19522 0.68183 -0.08428 0.12466 + 72 4PX -0.52496 -0.07861 0.21348 -0.15767 0.02003 + 73 4PY 0.17684 -0.11330 0.27385 -0.06771 -0.44191 + 74 4PZ 0.15925 -0.06544 0.36294 -0.28868 0.27528 + 75 5PX 0.89871 0.54161 -1.18556 0.34061 0.08666 + 76 5PY 0.10877 0.74316 -1.02574 0.02950 0.19580 + 77 5PZ 0.93572 1.05893 -2.01592 0.81662 0.27575 + 78 6 H 1S -0.50196 -0.53273 -0.91283 -0.27498 -0.12048 + 79 2S -3.87371 -3.86233 -6.99263 -2.05919 -1.46677 + 80 3S -0.02143 -0.19522 -0.68183 -0.08428 0.12466 + 81 4PX -0.52496 -0.07861 -0.21348 -0.15767 0.02003 + 82 4PY 0.17684 -0.11330 -0.27385 -0.06771 -0.44191 + 83 4PZ -0.15925 0.06544 0.36294 0.28868 -0.27528 + 84 5PX 0.89871 0.54161 1.18556 0.34061 0.08666 + 85 5PY 0.10877 0.74316 1.02574 0.02950 0.19580 + 86 5PZ -0.93572 -1.05893 -2.01592 -0.81662 -0.27575 + 81 82 83 84 85 + V V V V V + Eigenvalues -- 2.43676 2.50768 2.54256 2.82735 2.91682 + 1 1 C 1S 0.05983 0.00000 0.02893 -0.05184 0.00000 + 2 2S 0.59912 0.00000 0.28216 1.21660 0.00000 + 3 3S -0.97680 0.00000 -1.47697 2.73368 0.00000 + 4 4S 0.34715 0.00000 -0.14063 2.83856 0.00000 + 5 5PX -0.22273 0.00000 0.06789 -0.16533 0.00000 + 6 5PY -0.16602 0.00000 0.00656 0.56471 0.00000 + 7 5PZ 0.00000 -0.13675 0.00000 0.00000 1.21510 + 8 6PX 0.02570 0.00000 1.46296 -0.32535 0.00000 + 9 6PY 6.89942 0.00000 1.32964 1.77699 0.00000 + 10 6PZ 0.00000 -1.92713 0.00000 0.00000 3.23270 + 11 7PX 0.14421 0.00000 -0.02733 -0.03192 0.00000 + 12 7PY 0.43826 0.00000 0.04197 -0.17105 0.00000 + 13 7PZ 0.00000 0.04183 0.00000 0.00000 0.74550 + 14 8D 0 -0.09976 0.00000 -0.68353 0.31414 0.00000 + 15 8D+1 0.00000 0.81180 0.00000 0.00000 1.32355 + 16 8D-1 0.00000 -0.70047 0.00000 0.00000 1.00292 + 17 8D+2 -0.44181 0.00000 0.21733 0.74228 0.00000 + 18 8D-2 -0.19379 0.00000 0.75310 -0.02280 0.00000 + 19 9D 0 1.27471 0.00000 0.18034 0.02046 0.00000 + 20 9D+1 0.00000 -0.21698 0.00000 0.00000 -0.28583 + 21 9D-1 0.00000 -0.42900 0.00000 0.00000 -0.19045 + 22 9D+2 2.03060 0.00000 0.32331 -0.00688 0.00000 + 23 9D-2 -0.03725 0.00000 0.42866 0.00239 0.00000 + 24 2 S 1S -0.03728 0.00000 -0.01134 0.00200 0.00000 + 25 2S -0.48477 0.00000 -0.15087 -0.04621 0.00000 + 26 3S -1.23816 0.00000 -0.38014 -0.03394 0.00000 + 27 4S 6.27529 0.00000 1.63616 0.52343 0.00000 + 28 5S 1.72557 0.00000 0.64047 -1.12453 0.00000 + 29 6PX -0.10461 0.00000 -0.05485 -0.00200 0.00000 + 30 6PY 0.00834 0.00000 0.02220 -0.04215 0.00000 + 31 6PZ 0.00000 0.00948 0.00000 0.00000 -0.00565 + 32 7PX 0.52960 0.00000 0.21515 0.00873 0.00000 + 33 7PY -0.09951 0.00000 -0.15332 0.20406 0.00000 + 34 7PZ 0.00000 -0.00620 0.00000 0.00000 0.02901 + 35 8PX -0.97769 0.00000 0.42193 -0.10268 0.00000 + 36 8PY 6.05446 0.00000 1.53753 0.40774 0.00000 + 37 8PZ 0.00000 -0.23994 0.00000 0.00000 -0.47296 + 38 9PX -0.08669 0.00000 0.10300 0.05577 0.00000 + 39 9PY 0.42687 0.00000 0.12109 -0.37071 0.00000 + 40 9PZ 0.00000 -0.00763 0.00000 0.00000 -0.16875 + 41 10D 0 -0.34196 0.00000 -0.10359 -0.08157 0.00000 + 42 10D+1 0.00000 -0.04090 0.00000 0.00000 -0.06806 + 43 10D-1 0.00000 -0.13294 0.00000 0.00000 0.02739 + 44 10D+2 0.34195 0.00000 0.22614 -0.15326 0.00000 + 45 10D-2 -0.19673 0.00000 0.12580 -0.00423 0.00000 + 46 11D 0 -0.75292 0.00000 -0.15690 -0.04246 0.00000 + 47 11D+1 0.00000 -0.08353 0.00000 0.00000 0.09771 + 48 11D-1 0.00000 -0.11747 0.00000 0.00000 -0.31096 + 49 11D+2 -1.87745 0.00000 -0.54672 -0.07963 0.00000 + 50 11D-2 0.31223 0.00000 0.39837 0.09743 0.00000 + 51 3 H 1S -0.47814 0.00000 -0.23627 -0.00976 0.00000 + 52 2S 1.94305 0.00000 0.03858 0.27714 0.00000 + 53 3S 0.12809 0.00000 -0.06513 -0.11124 0.00000 + 54 4PX 0.81380 0.00000 0.36182 -0.00175 0.00000 + 55 4PY -0.21621 0.00000 -0.29378 -0.01468 0.00000 + 56 4PZ 0.00000 0.09410 0.00000 0.00000 0.00911 + 57 5PX -1.01708 0.00000 -0.15216 -0.15110 0.00000 + 58 5PY -0.00393 0.00000 -0.07808 -0.04636 0.00000 + 59 5PZ 0.00000 -0.05014 0.00000 0.00000 0.01424 + 60 4 H 1S -0.10112 0.00000 0.06385 -0.97780 0.00000 + 61 2S -2.46396 0.00000 2.54368 -1.59957 0.00000 + 62 3S 0.00677 0.00000 -0.05829 -0.15061 0.00000 + 63 4PX -0.36797 0.00000 0.16000 -1.06797 0.00000 + 64 4PY -0.71936 0.00000 0.53927 0.30701 0.00000 + 65 4PZ 0.00000 0.95062 0.00000 0.00000 0.08851 + 66 5PX -0.40422 0.00000 0.98724 -0.16220 0.00000 + 67 5PY 0.36116 0.00000 -0.35581 -0.20517 0.00000 + 68 5PZ 0.00000 -0.21390 0.00000 0.00000 -0.68129 + 69 5 H 1S -0.01822 0.18544 0.06479 -0.72314 -1.55367 + 70 2S -3.04608 2.63018 -1.68542 -1.50666 -1.91834 + 71 3S -0.30064 -0.14583 0.01846 -0.14741 -0.40924 + 72 4PX 0.23961 -0.56125 -0.58016 0.40857 0.47052 + 73 4PY -0.58465 0.45152 -0.39956 0.35371 0.43744 + 74 4PZ -0.02070 0.03200 0.50413 0.74556 0.99831 + 75 5PX 0.24098 -0.28112 0.30752 0.13589 0.40270 + 76 5PY 0.68397 -0.38906 0.34101 -0.18306 0.33015 + 77 5PZ 0.52930 -0.74477 0.35983 0.14528 0.04442 + 78 6 H 1S -0.01822 -0.18544 0.06479 -0.72314 1.55367 + 79 2S -3.04608 -2.63018 -1.68542 -1.50666 1.91834 + 80 3S -0.30064 0.14583 0.01846 -0.14741 0.40924 + 81 4PX 0.23961 0.56125 -0.58016 0.40857 -0.47052 + 82 4PY -0.58465 -0.45152 -0.39956 0.35371 -0.43744 + 83 4PZ 0.02070 0.03200 -0.50413 -0.74556 0.99831 + 84 5PX 0.24098 0.28112 0.30752 0.13589 -0.40270 + 85 5PY 0.68397 0.38906 0.34101 -0.18306 -0.33015 + 86 5PZ -0.52930 -0.74477 -0.35983 -0.14528 0.04442 + 86 + V + Eigenvalues -- 2.94175 + 1 1 C 1S 0.01015 + 2 2S 0.24342 + 3 3S -0.43014 + 4 4S 0.30386 + 5 5PX 1.17859 + 6 5PY 0.11478 + 7 5PZ 0.00000 + 8 6PX 3.13673 + 9 6PY 1.13825 + 10 6PZ 0.00000 + 11 7PX 0.80226 + 12 7PY 0.04257 + 13 7PZ 0.00000 + 14 8D 0 1.26917 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 -0.74446 + 18 8D-2 0.84752 + 19 9D 0 -0.21418 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 0.39626 + 23 9D-2 -0.10391 + 24 2 S 1S -0.00642 + 25 2S -0.10356 + 26 3S -0.24032 + 27 4S 1.44434 + 28 5S 0.48832 + 29 6PX -0.01994 + 30 6PY 0.00359 + 31 6PZ 0.00000 + 32 7PX 0.09077 + 33 7PY -0.03482 + 34 7PZ 0.00000 + 35 8PX 0.01072 + 36 8PY 0.94490 + 37 8PZ 0.00000 + 38 9PX -0.01983 + 39 9PY 0.02587 + 40 9PZ 0.00000 + 41 10D 0 -0.14247 + 42 10D+1 0.00000 + 43 10D-1 0.00000 + 44 10D+2 0.11568 + 45 10D-2 -0.06961 + 46 11D 0 -0.03727 + 47 11D+1 0.00000 + 48 11D-1 0.00000 + 49 11D+2 -0.24146 + 50 11D-2 0.01505 + 51 3 H 1S -0.07764 + 52 2S -0.63413 + 53 3S -0.17778 + 54 4PX 0.22475 + 55 4PY -0.09778 + 56 4PZ 0.00000 + 57 5PX 0.10284 + 58 5PY -0.30613 + 59 5PZ 0.00000 + 60 4 H 1S 1.68819 + 61 2S 2.04159 + 62 3S 0.57003 + 63 4PX 1.22106 + 64 4PY -0.37670 + 65 4PZ 0.00000 + 66 5PX 0.37580 + 67 5PY -0.39129 + 68 5PZ 0.00000 + 69 5 H 1S -0.93878 + 70 2S -1.55451 + 71 3S -0.31125 + 72 4PX 0.40233 + 73 4PY 0.27614 + 74 4PZ 0.60794 + 75 5PX -0.44157 + 76 5PY 0.17438 + 77 5PZ 0.49842 + 78 6 H 1S -0.93878 + 79 2S -1.55451 + 80 3S -0.31125 + 81 4PX 0.40233 + 82 4PY 0.27614 + 83 4PZ -0.60794 + 84 5PX -0.44157 + 85 5PY 0.17438 + 86 5PZ -0.49842 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03027 + 2 2S -0.04974 0.14182 + 3 3S -0.06873 0.07825 0.05942 + 4 4S -0.01446 0.00826 0.00204 0.00179 + 5 5PX -0.00025 0.00112 -0.00356 -0.00620 0.19183 + 6 5PY -0.00359 0.01048 -0.04066 0.00960 0.00125 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.00112 0.00302 0.00071 -0.00199 0.06446 + 9 6PY 0.02426 -0.03978 -0.05963 0.00568 -0.00490 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00169 0.00332 0.00317 -0.00007 0.00077 + 12 7PY 0.00721 -0.01196 -0.01035 -0.00013 0.00389 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00078 -0.00092 -0.00291 -0.00002 0.00938 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00142 -0.00188 -0.00443 0.00065 -0.00700 + 18 8D-2 -0.00010 0.00031 -0.00014 -0.00009 0.00443 + 19 9D 0 0.00470 -0.00858 -0.00720 0.00034 -0.00893 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00466 -0.00774 -0.00684 -0.00006 0.00629 + 23 9D-2 -0.00010 0.00007 0.00059 0.00011 -0.00969 + 24 2 S 1S -0.00050 0.00045 0.00032 0.00204 0.00068 + 25 2S 0.00162 -0.00207 -0.00030 -0.00854 -0.00419 + 26 3S -0.00252 0.00002 0.00192 0.00714 0.00210 + 27 4S 0.01422 -0.02277 -0.02549 0.00826 0.03275 + 28 5S 0.01309 -0.01756 -0.01389 -0.00113 0.02821 + 29 6PX 0.00006 0.00037 -0.00045 -0.00007 0.00039 + 30 6PY 0.01196 -0.02270 -0.03570 0.00364 -0.00145 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00110 0.00217 0.00032 -0.00299 + 33 7PY -0.02501 0.04769 0.07711 -0.00924 0.00319 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.00878 0.01402 0.01746 -0.00124 0.00509 + 36 8PY 0.00301 0.00284 0.02642 -0.00608 0.00206 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00269 0.00459 0.00520 -0.00029 -0.00104 + 39 9PY 0.00419 -0.00619 -0.00348 -0.00063 0.00511 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00263 -0.00514 -0.00594 0.00013 0.00180 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00614 -0.01212 -0.01387 0.00117 -0.00302 + 45 10D-2 -0.00046 0.00089 0.00133 -0.00067 0.01239 + 46 11D 0 -0.00060 0.00007 -0.00032 0.00019 -0.00018 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 -0.00491 0.00619 0.00549 -0.00018 0.00267 + 50 11D-2 -0.00046 0.00134 0.00135 -0.00011 0.00122 + 51 3 H 1S 0.00327 -0.00863 -0.01053 0.00487 -0.01620 + 52 2S 0.01562 -0.02597 -0.02580 0.00281 -0.04844 + 53 3S 0.00388 -0.00704 -0.00630 0.00020 -0.00195 + 54 4PX 0.00013 0.00011 0.00021 -0.00054 0.00138 + 55 4PY -0.00036 0.00051 0.00139 -0.00017 -0.00041 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00531 0.00862 0.00833 -0.00047 0.01111 + 58 5PY 0.00191 -0.00375 -0.00244 0.00000 -0.00704 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.03526 0.07207 0.03231 0.01202 -0.16590 + 61 2S -0.00513 0.02494 0.01350 0.00531 -0.11414 + 62 3S -0.00366 0.00823 0.00813 0.00001 -0.00661 + 63 4PX -0.00505 0.00973 0.00467 0.00106 -0.00845 + 64 4PY 0.00110 -0.00205 -0.00209 -0.00010 0.00419 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00146 0.00731 0.00415 0.00097 -0.01832 + 67 5PY -0.00204 0.00175 0.00312 -0.00037 0.00165 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738 + 70 2S -0.00562 0.02619 0.00930 0.00019 0.05724 + 71 3S -0.00007 0.00162 0.00066 0.00005 0.00093 + 72 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287 + 73 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213 + 74 4PZ 0.00414 -0.00809 -0.00318 -0.00054 -0.00576 + 75 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849 + 76 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200 + 77 5PZ 0.00080 -0.00516 -0.00204 -0.00014 -0.00788 + 78 6 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738 + 79 2S -0.00562 0.02619 0.00930 0.00019 0.05724 + 80 3S -0.00007 0.00162 0.00066 0.00005 0.00093 + 81 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287 + 82 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213 + 83 4PZ -0.00414 0.00809 0.00318 0.00054 0.00576 + 84 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849 + 85 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200 + 86 5PZ -0.00080 0.00516 0.00204 0.00014 0.00788 + 6 7 8 9 10 + 6 5PY 0.15375 + 7 5PZ 0.00000 0.19280 + 8 6PX -0.00006 0.00000 0.02285 + 9 6PY 0.11703 0.00000 -0.00392 0.10808 + 10 6PZ 0.00000 0.06103 0.00000 0.00000 0.02023 + 11 7PX -0.00393 0.00000 0.00062 -0.00448 0.00000 + 12 7PY 0.01071 0.00000 0.00103 0.01245 0.00000 + 13 7PZ 0.00000 -0.00487 0.00000 0.00000 -0.00166 + 14 8D 0 0.00740 0.00000 0.00304 0.00573 0.00000 + 15 8D+1 0.00000 0.00978 0.00000 0.00000 0.00299 + 16 8D-1 0.00000 0.00655 0.00000 0.00000 0.00136 + 17 8D+2 0.01196 0.00000 -0.00239 0.00984 0.00000 + 18 8D-2 0.00040 0.00000 0.00105 0.00048 0.00000 + 19 9D 0 0.00766 0.00000 -0.00316 0.00930 0.00000 + 20 9D+1 0.00000 -0.00750 0.00000 0.00000 -0.00211 + 21 9D-1 0.00000 -0.01180 0.00000 0.00000 -0.00421 + 22 9D+2 0.00652 0.00000 0.00173 0.00815 0.00000 + 23 9D-2 -0.00095 0.00000 -0.00363 -0.00048 0.00000 + 24 2 S 1S -0.00570 0.00000 -0.00100 0.00129 0.00000 + 25 2S 0.01990 0.00000 0.00413 -0.00971 0.00000 + 26 3S -0.03668 0.00000 -0.00287 -0.00762 0.00000 + 27 4S 0.00146 0.00000 0.00212 0.03577 0.00000 + 28 5S 0.00747 0.00000 0.00737 0.01332 0.00000 + 29 6PX -0.00023 0.00000 -0.00711 0.00467 0.00000 + 30 6PY 0.06807 0.00000 -0.00241 0.06364 0.00000 + 31 6PZ 0.00000 0.00296 0.00000 0.00000 -0.00680 + 32 7PX 0.00038 0.00000 0.01397 -0.01144 0.00000 + 33 7PY -0.15340 0.00000 0.00484 -0.14384 0.00000 + 34 7PZ 0.00000 -0.00861 0.00000 0.00000 0.01476 + 35 8PX -0.02227 0.00000 0.01217 -0.03197 0.00000 + 36 8PY -0.07619 0.00000 0.00297 -0.06547 0.00000 + 37 8PZ 0.00000 -0.02736 0.00000 0.00000 0.00692 + 38 9PX -0.00783 0.00000 -0.00016 -0.00796 0.00000 + 39 9PY -0.00016 0.00000 0.00224 0.00112 0.00000 + 40 9PZ 0.00000 -0.00794 0.00000 0.00000 -0.00049 + 41 10D 0 0.00913 0.00000 -0.00057 0.00961 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00032 + 43 10D-1 0.00000 0.01116 0.00000 0.00000 0.00374 + 44 10D+2 0.02260 0.00000 0.00033 0.02132 0.00000 + 45 10D-2 -0.00330 0.00000 0.00398 -0.00329 0.00000 + 46 11D 0 0.00066 0.00000 -0.00032 0.00097 0.00000 + 47 11D+1 0.00000 0.00296 0.00000 0.00000 0.00106 + 48 11D-1 0.00000 -0.00368 0.00000 0.00000 -0.00114 + 49 11D+2 -0.00555 0.00000 0.00140 -0.00712 0.00000 + 50 11D-2 -0.00177 0.00000 0.00061 -0.00208 0.00000 + 51 3 H 1S 0.01648 0.00000 0.00682 0.01321 0.00000 + 52 2S 0.04045 0.00000 -0.01191 0.03826 0.00000 + 53 3S 0.00768 0.00000 0.00002 0.00793 0.00000 + 54 4PX 0.00033 0.00000 -0.00042 -0.00008 0.00000 + 55 4PY -0.00341 0.00000 0.00011 -0.00304 0.00000 + 56 4PZ 0.00000 -0.00081 0.00000 0.00000 0.00030 + 57 5PX -0.01175 0.00000 0.00396 -0.01228 0.00000 + 58 5PY 0.00159 0.00000 -0.00254 0.00258 0.00000 + 59 5PZ 0.00000 -0.00302 0.00000 0.00000 -0.00035 + 60 4 H 1S 0.04268 0.00000 -0.05376 0.01310 0.00000 + 61 2S 0.01385 0.00000 -0.03421 0.00144 0.00000 + 62 3S -0.01028 0.00000 -0.00169 -0.01105 0.00000 + 63 4PX 0.00376 0.00000 -0.00266 -0.00009 0.00000 + 64 4PY 0.00271 0.00000 0.00134 0.00270 0.00000 + 65 4PZ 0.00000 0.00602 0.00000 0.00000 0.00190 + 66 5PX 0.00228 0.00000 -0.00510 -0.00124 0.00000 + 67 5PY -0.00731 0.00000 0.00003 -0.00586 0.00000 + 68 5PZ 0.00000 -0.00195 0.00000 0.00000 -0.00044 + 69 5 H 1S 0.05392 0.14271 0.02686 0.01493 0.04414 + 70 2S 0.01400 0.10426 0.01816 0.00154 0.02968 + 71 3S 0.00057 0.01291 -0.00006 0.00015 0.00361 + 72 4PX -0.00226 -0.00577 0.00087 -0.00034 -0.00185 + 73 4PY 0.00211 -0.00415 -0.00075 0.00271 -0.00129 + 74 4PZ -0.00459 -0.00498 -0.00207 -0.00070 -0.00160 + 75 5PX 0.00102 -0.00683 -0.00275 0.00249 -0.00194 + 76 5PY -0.00564 -0.00175 -0.00028 -0.00474 -0.00017 + 77 5PZ -0.00223 -0.01729 -0.00251 0.00002 -0.00494 + 78 6 H 1S 0.05392 -0.14271 0.02686 0.01493 -0.04414 + 79 2S 0.01400 -0.10426 0.01816 0.00154 -0.02968 + 80 3S 0.00057 -0.01291 -0.00006 0.00015 -0.00361 + 81 4PX -0.00226 0.00577 0.00087 -0.00034 0.00185 + 82 4PY 0.00211 0.00415 -0.00075 0.00271 0.00129 + 83 4PZ 0.00459 -0.00498 0.00207 0.00070 -0.00160 + 84 5PX 0.00102 0.00683 -0.00275 0.00249 0.00194 + 85 5PY -0.00564 0.00175 -0.00028 -0.00474 0.00017 + 86 5PZ 0.00223 -0.01729 0.00251 -0.00002 -0.00494 + 11 12 13 14 15 + 11 7PX 0.00027 + 12 7PY -0.00058 0.00198 + 13 7PZ 0.00000 0.00000 0.00014 + 14 8D 0 -0.00020 0.00082 0.00000 0.00085 + 15 8D+1 0.00000 0.00000 -0.00023 0.00000 0.00051 + 16 8D-1 0.00000 0.00000 -0.00008 0.00000 0.00041 + 17 8D+2 -0.00039 0.00092 0.00000 0.00030 0.00000 + 18 8D-2 -0.00010 0.00009 0.00000 0.00025 0.00000 + 19 9D 0 -0.00045 0.00118 0.00000 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00016 0.00000 -0.00041 + 21 9D-1 0.00000 0.00000 0.00036 0.00000 -0.00055 + 22 9D+2 -0.00040 0.00134 0.00000 0.00067 0.00000 + 23 9D-2 -0.00011 -0.00029 0.00000 -0.00046 0.00000 + 24 2 S 1S 0.00014 -0.00031 0.00000 -0.00059 0.00000 + 25 2S -0.00052 0.00088 0.00000 0.00206 0.00000 + 26 3S -0.00005 -0.00179 0.00000 -0.00357 0.00000 + 27 4S -0.00263 0.00389 0.00000 0.00008 0.00000 + 28 5S -0.00098 0.00278 0.00000 0.00194 0.00000 + 29 6PX -0.00192 -0.00037 0.00000 0.00041 0.00000 + 30 6PY -0.00287 0.00748 0.00000 0.00321 0.00000 + 31 6PZ 0.00000 0.00000 0.00082 0.00000 0.00096 + 32 7PX 0.00378 0.00013 0.00000 -0.00109 0.00000 + 33 7PY 0.00599 -0.01613 0.00000 -0.00730 0.00000 + 34 7PZ 0.00000 0.00000 -0.00197 0.00000 -0.00238 + 35 8PX 0.00359 -0.00289 0.00000 -0.00146 0.00000 + 36 8PY 0.00267 -0.00613 0.00000 -0.00337 0.00000 + 37 8PZ 0.00000 0.00000 -0.00126 0.00000 -0.00312 + 38 9PX 0.00035 -0.00104 0.00000 -0.00046 0.00000 + 39 9PY 0.00003 0.00065 0.00000 0.00029 0.00000 + 40 9PZ 0.00000 0.00000 -0.00005 0.00000 -0.00063 + 41 10D 0 -0.00064 0.00118 0.00000 0.00066 0.00000 + 42 10D+1 0.00000 0.00000 -0.00004 0.00000 -0.00004 + 43 10D-1 0.00000 0.00000 -0.00031 0.00000 0.00054 + 44 10D+2 -0.00051 0.00279 0.00000 0.00088 0.00000 + 45 10D-2 0.00011 -0.00009 0.00000 0.00047 0.00000 + 46 11D 0 -0.00009 0.00005 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 -0.00009 0.00000 0.00014 + 48 11D-1 0.00000 0.00000 0.00009 0.00000 -0.00019 + 49 11D+2 0.00041 -0.00094 0.00000 -0.00020 0.00000 + 50 11D-2 0.00013 -0.00023 0.00000 -0.00004 0.00000 + 51 3 H 1S 0.00245 0.00212 0.00000 -0.00152 0.00000 + 52 2S -0.00071 0.00448 0.00000 -0.00051 0.00000 + 53 3S -0.00018 0.00119 0.00000 0.00028 0.00000 + 54 4PX -0.00023 -0.00001 0.00000 0.00025 0.00000 + 55 4PY 0.00016 -0.00031 0.00000 -0.00020 0.00000 + 56 4PZ 0.00000 0.00000 -0.00005 0.00000 -0.00010 + 57 5PX 0.00060 -0.00144 0.00000 -0.00014 0.00000 + 58 5PY -0.00020 0.00031 0.00000 -0.00020 0.00000 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 + 60 4 H 1S 0.00020 -0.00666 0.00000 -0.00681 0.00000 + 61 2S 0.00073 -0.00355 0.00000 -0.00524 0.00000 + 62 3S 0.00055 -0.00166 0.00000 -0.00091 0.00000 + 63 4PX 0.00011 -0.00077 0.00000 -0.00034 0.00000 + 64 4PY -0.00011 0.00047 0.00000 0.00036 0.00000 + 65 4PZ 0.00000 0.00000 -0.00015 0.00000 0.00031 + 66 5PX 0.00028 -0.00087 0.00000 -0.00088 0.00000 + 67 5PY 0.00010 -0.00068 0.00000 -0.00026 0.00000 + 68 5PZ 0.00000 0.00000 0.00003 0.00000 -0.00012 + 69 5 H 1S 0.00067 -0.00115 -0.00348 0.00559 0.00735 + 70 2S 0.00012 -0.00014 -0.00222 0.00331 0.00566 + 71 3S -0.00008 -0.00009 -0.00027 0.00009 0.00071 + 72 4PX -0.00005 0.00029 0.00015 0.00008 -0.00029 + 73 4PY -0.00013 0.00039 0.00010 0.00003 -0.00021 + 74 4PZ -0.00010 0.00027 0.00013 -0.00042 -0.00025 + 75 5PX -0.00013 0.00033 0.00014 -0.00033 -0.00037 + 76 5PY 0.00026 -0.00053 0.00000 -0.00042 -0.00013 + 77 5PZ -0.00004 0.00013 0.00037 -0.00045 -0.00094 + 78 6 H 1S 0.00067 -0.00115 0.00348 0.00559 -0.00735 + 79 2S 0.00012 -0.00014 0.00222 0.00331 -0.00566 + 80 3S -0.00008 -0.00009 0.00027 0.00009 -0.00071 + 81 4PX -0.00005 0.00029 -0.00015 0.00008 0.00029 + 82 4PY -0.00013 0.00039 -0.00010 0.00003 0.00021 + 83 4PZ 0.00010 -0.00027 0.00013 0.00042 -0.00025 + 84 5PX -0.00013 0.00033 -0.00014 -0.00033 0.00037 + 85 5PY 0.00026 -0.00053 0.00000 -0.00042 0.00013 + 86 5PZ 0.00004 -0.00013 0.00037 0.00045 -0.00094 + 16 17 18 19 20 + 16 8D-1 0.00078 + 17 8D+2 0.00000 0.00132 + 18 8D-2 0.00000 -0.00016 0.00027 + 19 9D 0 0.00000 0.00107 -0.00022 0.00140 + 20 9D+1 -0.00046 0.00000 0.00000 0.00000 0.00037 + 21 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00032 + 22 9D+2 0.00000 0.00035 0.00023 0.00059 0.00000 + 23 9D-2 0.00000 0.00033 -0.00008 0.00035 0.00000 + 24 2 S 1S 0.00000 -0.00122 0.00031 0.00011 0.00000 + 25 2S 0.00000 0.00459 -0.00127 -0.00079 0.00000 + 26 3S 0.00000 -0.00706 0.00176 -0.00070 0.00000 + 27 4S 0.00000 -0.00528 0.00426 0.00155 0.00000 + 28 5S 0.00000 -0.00034 0.00132 0.00025 0.00000 + 29 6PX 0.00000 -0.00028 0.00264 -0.00059 0.00000 + 30 6PY 0.00000 0.00534 0.00049 0.00545 0.00000 + 31 6PZ 0.00591 0.00000 0.00000 0.00000 -0.00241 + 32 7PX 0.00000 0.00064 -0.00590 0.00077 0.00000 + 33 7PY 0.00000 -0.01198 -0.00112 -0.01198 0.00000 + 34 7PZ -0.01394 0.00000 0.00000 0.00000 0.00546 + 35 8PX 0.00000 -0.00158 -0.00387 -0.00210 0.00000 + 36 8PY 0.00000 -0.00541 -0.00092 -0.00463 0.00000 + 37 8PZ -0.01309 0.00000 0.00000 0.00000 0.00563 + 38 9PX 0.00000 -0.00062 -0.00007 -0.00069 0.00000 + 39 9PY 0.00000 -0.00002 -0.00015 0.00016 0.00000 + 40 9PZ -0.00185 0.00000 0.00000 0.00000 0.00090 + 41 10D 0 0.00000 0.00074 0.00045 0.00070 0.00000 + 42 10D+1 -0.00025 0.00000 0.00000 0.00000 0.00009 + 43 10D-1 0.00022 0.00000 0.00000 0.00000 -0.00037 + 44 10D+2 0.00000 0.00203 -0.00068 0.00228 0.00000 + 45 10D-2 0.00000 -0.00069 0.00036 -0.00084 0.00000 + 46 11D 0 0.00000 -0.00002 0.00011 0.00005 0.00000 + 47 11D+1 0.00001 0.00000 0.00000 0.00000 -0.00008 + 48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00015 + 49 11D+2 0.00000 -0.00059 -0.00008 -0.00084 0.00000 + 50 11D-2 0.00000 -0.00019 -0.00004 -0.00024 0.00000 + 51 3 H 1S 0.00000 0.00097 -0.00510 0.00326 0.00000 + 52 2S 0.00000 0.00553 -0.00299 0.00634 0.00000 + 53 3S 0.00000 0.00081 -0.00036 0.00101 0.00000 + 54 4PX 0.00000 0.00015 0.00036 -0.00017 0.00000 + 55 4PY 0.00000 -0.00025 -0.00010 -0.00019 0.00000 + 56 4PZ -0.00047 0.00000 0.00000 0.00000 0.00020 + 57 5PX 0.00000 -0.00153 0.00023 -0.00169 0.00000 + 58 5PY 0.00000 0.00050 -0.00013 0.00063 0.00000 + 59 5PZ -0.00057 0.00000 0.00000 0.00000 0.00029 + 60 4 H 1S 0.00000 0.00818 -0.00390 0.00543 0.00000 + 61 2S 0.00000 0.00522 -0.00401 0.00449 0.00000 + 62 3S 0.00000 -0.00069 -0.00029 -0.00078 0.00000 + 63 4PX 0.00000 0.00042 -0.00017 -0.00003 0.00000 + 64 4PY 0.00000 0.00010 0.00011 0.00008 0.00000 + 65 4PZ 0.00021 0.00000 0.00000 0.00000 -0.00024 + 66 5PX 0.00000 0.00082 -0.00076 0.00051 0.00000 + 67 5PY 0.00000 -0.00070 0.00025 -0.00061 0.00000 + 68 5PZ -0.00020 0.00000 0.00000 0.00000 0.00013 + 69 5 H 1S 0.00565 -0.00004 0.00217 -0.00550 -0.00586 + 70 2S 0.00614 -0.00151 0.00199 -0.00365 -0.00503 + 71 3S 0.00081 -0.00002 0.00018 -0.00014 -0.00064 + 72 4PX -0.00018 -0.00020 0.00006 0.00003 0.00022 + 73 4PY -0.00016 0.00030 -0.00006 0.00041 0.00017 + 74 4PZ -0.00015 0.00000 -0.00016 0.00054 0.00019 + 75 5PX -0.00041 0.00049 -0.00028 0.00076 0.00033 + 76 5PY -0.00036 -0.00042 -0.00019 -0.00024 0.00018 + 77 5PZ -0.00100 0.00022 -0.00028 0.00058 0.00083 + 78 6 H 1S -0.00565 -0.00004 0.00217 -0.00550 0.00586 + 79 2S -0.00614 -0.00151 0.00199 -0.00365 0.00503 + 80 3S -0.00081 -0.00002 0.00018 -0.00014 0.00064 + 81 4PX 0.00018 -0.00020 0.00006 0.00003 -0.00022 + 82 4PY 0.00016 0.00030 -0.00006 0.00041 -0.00017 + 83 4PZ -0.00015 0.00000 0.00016 -0.00054 0.00019 + 84 5PX 0.00041 0.00049 -0.00028 0.00076 -0.00033 + 85 5PY 0.00036 -0.00042 -0.00019 -0.00024 -0.00018 + 86 5PZ -0.00100 -0.00022 0.00028 -0.00058 0.00083 + 21 22 23 24 25 + 21 9D-1 0.00097 + 22 9D+2 0.00000 0.00109 + 23 9D-2 0.00000 -0.00037 0.00069 + 24 2 S 1S 0.00000 0.00140 -0.00041 1.08386 + 25 2S 0.00000 -0.00661 0.00169 -0.31139 1.15995 + 26 3S 0.00000 0.00299 -0.00224 0.02653 -0.09447 + 27 4S 0.00000 0.00861 -0.00288 0.05180 -0.20619 + 28 5S 0.00000 0.00278 -0.00104 0.00311 -0.01375 + 29 6PX 0.00000 0.00096 0.00231 0.00267 -0.01010 + 30 6PY 0.00000 0.00496 -0.00056 0.00209 -0.00828 + 31 6PZ 0.00402 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00238 -0.00511 -0.00688 0.02750 + 33 7PY 0.00000 -0.01134 0.00112 -0.00512 0.02090 + 34 7PZ -0.00859 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 -0.00356 -0.00336 -0.00312 0.01026 + 36 8PY 0.00000 -0.00460 0.00033 -0.00164 0.00399 + 37 8PZ -0.00645 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 -0.00073 0.00013 0.00016 -0.00084 + 39 9PY 0.00000 0.00038 -0.00045 -0.00063 0.00237 + 40 9PZ -0.00057 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00092 0.00023 0.00004 -0.00042 + 42 10D+1 -0.00017 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00079 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00156 -0.00073 -0.00036 0.00147 + 45 10D-2 0.00000 0.00019 -0.00048 -0.00011 0.00028 + 46 11D 0 0.00000 0.00011 0.00004 -0.00032 0.00214 + 47 11D+1 -0.00024 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00021 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 -0.00065 -0.00017 -0.00043 0.00199 + 50 11D-2 0.00000 -0.00016 -0.00009 -0.00019 0.00077 + 51 3 H 1S 0.00000 0.00035 -0.00507 0.00671 -0.02383 + 52 2S 0.00000 0.00105 0.00032 -0.00822 0.03620 + 53 3S 0.00000 0.00060 -0.00028 -0.00068 0.00287 + 54 4PX 0.00000 -0.00003 0.00043 -0.00157 0.00599 + 55 4PY 0.00000 -0.00024 -0.00003 -0.00002 0.00018 + 56 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -0.00062 -0.00052 0.00275 -0.01223 + 58 5PY 0.00000 0.00002 0.00042 -0.00092 0.00398 + 59 5PZ -0.00013 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.00782 0.00795 -0.00219 0.00924 + 61 2S 0.00000 -0.00545 0.00466 -0.00693 0.03018 + 62 3S 0.00000 -0.00125 0.00031 0.00028 -0.00100 + 63 4PX 0.00000 -0.00067 0.00041 -0.00004 0.00016 + 64 4PY 0.00000 0.00038 -0.00022 -0.00015 0.00058 + 65 4PZ -0.00037 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 -0.00115 0.00066 -0.00169 0.00732 + 67 5PY 0.00000 -0.00028 0.00016 0.00096 -0.00397 + 68 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00820 0.00070 -0.00404 -0.00087 0.00196 + 70 2S -0.00465 0.00119 -0.00238 -0.00062 0.00256 + 71 3S -0.00054 0.00001 0.00011 -0.00017 0.00081 + 72 4PX 0.00036 0.00025 -0.00013 0.00005 -0.00019 + 73 4PY 0.00024 0.00020 0.00008 -0.00014 0.00061 + 74 4PZ 0.00032 0.00007 0.00031 0.00009 -0.00025 + 75 5PX 0.00030 0.00001 0.00035 -0.00019 0.00078 + 76 5PY -0.00009 -0.00038 -0.00003 0.00058 -0.00221 + 77 5PZ 0.00078 -0.00010 0.00033 0.00004 -0.00018 + 78 6 H 1S 0.00820 0.00070 -0.00404 -0.00087 0.00196 + 79 2S 0.00465 0.00119 -0.00238 -0.00062 0.00256 + 80 3S 0.00054 0.00001 0.00011 -0.00017 0.00081 + 81 4PX -0.00036 0.00025 -0.00013 0.00005 -0.00019 + 82 4PY -0.00024 0.00020 0.00008 -0.00014 0.00061 + 83 4PZ 0.00032 -0.00007 -0.00031 -0.00009 0.00025 + 84 5PX -0.00030 0.00001 0.00035 -0.00019 0.00078 + 85 5PY 0.00009 -0.00038 -0.00003 0.00058 -0.00221 + 86 5PZ 0.00078 0.00010 -0.00033 -0.00004 0.00018 + 26 27 28 29 30 + 26 3S 0.23816 + 27 4S 0.25844 0.32525 + 28 5S 0.01200 0.02968 0.00988 + 29 6PX 0.01867 0.03853 0.00821 1.03395 + 30 6PY 0.01373 0.03986 0.00884 0.00482 1.03213 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX -0.04352 -0.10201 -0.02302 -0.07969 -0.01125 + 33 7PY -0.03135 -0.09326 -0.02005 -0.01152 -0.07725 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.04200 -0.08902 -0.01827 -0.06497 -0.02170 + 36 8PY -0.02614 -0.05571 -0.00861 -0.00999 -0.04411 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00119 -0.00463 -0.00141 -0.00058 -0.00493 + 39 9PY -0.00413 -0.00490 0.00050 -0.00412 0.00036 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.00043 0.00712 0.00298 0.00607 0.00556 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 -0.00181 0.00002 0.00020 -0.00994 0.01194 + 45 10D-2 -0.00108 0.00050 0.00175 0.00181 -0.00154 + 46 11D 0 0.00448 0.00556 0.00052 0.00213 0.00117 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 -0.00259 -0.00644 -0.00140 -0.00313 -0.00348 + 50 11D-2 -0.00081 -0.00204 -0.00037 -0.00134 -0.00187 + 51 3 H 1S 0.04109 0.00289 -0.01620 -0.07798 0.01021 + 52 2S -0.01699 -0.03031 -0.00886 -0.02571 0.01978 + 53 3S -0.00270 -0.00294 -0.00015 -0.00507 0.00472 + 54 4PX -0.00874 -0.00607 0.00112 0.00553 -0.00075 + 55 4PY -0.00011 -0.00206 -0.00067 -0.00139 -0.00182 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00385 0.00181 -0.00011 -0.00164 -0.00649 + 58 5PY -0.00243 -0.00246 -0.00040 0.00112 0.00164 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.01351 -0.04507 -0.03264 -0.00493 0.00641 + 61 2S -0.02800 -0.06357 -0.02540 -0.02354 -0.00164 + 62 3S 0.00009 -0.00645 -0.00318 -0.00212 -0.00687 + 63 4PX -0.00050 -0.00263 -0.00230 -0.00005 -0.00006 + 64 4PY -0.00076 0.00103 0.00106 0.00016 0.00158 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00677 -0.01453 -0.00505 -0.00600 -0.00128 + 67 5PY 0.00371 0.00420 0.00050 0.00388 -0.00338 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00814 0.00583 0.00520 0.00225 0.00966 + 70 2S 0.00059 0.01397 0.00807 0.01017 0.00275 + 71 3S 0.00051 0.00194 0.00055 0.00275 0.00022 + 72 4PX 0.00037 0.00112 0.00090 0.00011 -0.00020 + 73 4PY -0.00056 0.00005 0.00015 -0.00025 0.00151 + 74 4PZ 0.00071 0.00008 -0.00006 -0.00002 -0.00051 + 75 5PX -0.00102 -0.00199 -0.00088 -0.00133 0.00124 + 76 5PY 0.00243 -0.00062 -0.00117 -0.00228 -0.00306 + 77 5PZ -0.00047 -0.00221 -0.00097 -0.00145 -0.00044 + 78 6 H 1S -0.00814 0.00583 0.00520 0.00225 0.00966 + 79 2S 0.00059 0.01397 0.00807 0.01017 0.00275 + 80 3S 0.00051 0.00194 0.00055 0.00275 0.00022 + 81 4PX 0.00037 0.00112 0.00090 0.00011 -0.00020 + 82 4PY -0.00056 0.00005 0.00015 -0.00025 0.00151 + 83 4PZ -0.00071 -0.00008 0.00006 0.00002 0.00051 + 84 5PX -0.00102 -0.00199 -0.00088 -0.00133 0.00124 + 85 5PY 0.00243 -0.00062 -0.00117 -0.00228 -0.00306 + 86 5PZ 0.00047 0.00221 0.00097 0.00145 0.00044 + 31 32 33 34 35 + 31 6PZ 1.05544 + 32 7PX 0.00000 0.20091 + 33 7PY 0.00000 0.02588 0.19925 + 34 7PZ -0.13448 0.00000 0.00000 0.33509 + 35 8PX 0.00000 0.13473 0.05195 0.00000 0.09762 + 36 8PY 0.00000 0.02397 0.09378 0.00000 0.03163 + 37 8PZ -0.12813 0.00000 0.00000 0.29936 0.00000 + 38 9PX 0.00000 0.00087 0.01087 0.00000 0.00255 + 39 9PY 0.00000 0.00847 -0.00049 0.00000 0.00538 + 40 9PZ -0.01683 0.00000 0.00000 0.03908 0.00000 + 41 10D 0 0.00000 -0.01386 -0.01298 0.00000 -0.01116 + 42 10D+1 -0.00229 0.00000 0.00000 0.00610 0.00000 + 43 10D-1 -0.00116 0.00000 0.00000 0.00343 0.00000 + 44 10D+2 0.00000 0.02289 -0.02778 0.00000 0.00966 + 45 10D-2 0.00000 -0.00319 0.00439 0.00000 -0.00085 + 46 11D 0 0.00000 -0.00352 -0.00218 0.00000 -0.00284 + 47 11D+1 -0.00116 0.00000 0.00000 0.00217 0.00000 + 48 11D-1 -0.00032 0.00000 0.00000 0.00058 0.00000 + 49 11D+2 0.00000 0.00458 0.00986 0.00000 0.00502 + 50 11D-2 0.00000 0.00210 0.00291 0.00000 0.00195 + 51 3 H 1S 0.00000 0.17085 -0.02195 0.00000 0.10407 + 52 2S 0.00000 0.06776 -0.04644 0.00000 0.03351 + 53 3S 0.00000 0.01136 -0.00982 0.00000 0.00541 + 54 4PX 0.00000 -0.01232 0.00140 0.00000 -0.00735 + 55 4PY 0.00000 0.00300 0.00418 0.00000 0.00262 + 56 4PZ -0.00457 0.00000 0.00000 0.01076 0.00000 + 57 5PX 0.00000 0.00030 0.01557 0.00000 0.00349 + 58 5PY 0.00000 -0.00135 -0.00285 0.00000 -0.00170 + 59 5PZ -0.00497 0.00000 0.00000 0.01165 0.00000 + 60 4 H 1S 0.00000 0.01268 -0.01601 0.00000 0.00409 + 61 2S 0.00000 0.05040 0.00414 0.00000 0.03133 + 62 3S 0.00000 0.00443 0.01481 0.00000 0.00541 + 63 4PX 0.00000 0.00019 -0.00011 0.00000 0.00033 + 64 4PY 0.00000 -0.00032 -0.00352 0.00000 -0.00070 + 65 4PZ 0.00011 0.00000 0.00000 -0.00033 0.00000 + 66 5PX 0.00000 0.01234 0.00295 0.00000 0.00836 + 67 5PY 0.00000 -0.00786 0.00713 0.00000 -0.00389 + 68 5PZ -0.00150 0.00000 0.00000 0.00339 0.00000 + 69 5 H 1S 0.01067 -0.00587 -0.02366 -0.02607 -0.00083 + 70 2S 0.02893 -0.02144 -0.00459 -0.06818 -0.01137 + 71 3S 0.00425 -0.00550 -0.00046 -0.00974 -0.00354 + 72 4PX 0.00006 -0.00027 0.00055 -0.00010 -0.00023 + 73 4PY -0.00029 0.00053 -0.00342 0.00066 -0.00041 + 74 4PZ 0.00012 0.00010 0.00130 -0.00027 -0.00036 + 75 5PX -0.00190 0.00275 -0.00282 0.00461 0.00083 + 76 5PY -0.00336 0.00485 0.00609 0.00744 0.00399 + 77 5PZ -0.00462 0.00319 0.00045 0.01099 0.00163 + 78 6 H 1S -0.01067 -0.00587 -0.02366 0.02607 -0.00083 + 79 2S -0.02893 -0.02144 -0.00459 0.06818 -0.01137 + 80 3S -0.00425 -0.00550 -0.00046 0.00974 -0.00354 + 81 4PX -0.00006 -0.00027 0.00055 0.00010 -0.00023 + 82 4PY 0.00029 0.00053 -0.00342 -0.00066 -0.00041 + 83 4PZ 0.00012 -0.00010 -0.00130 -0.00027 0.00036 + 84 5PX 0.00190 0.00275 -0.00282 -0.00461 0.00083 + 85 5PY 0.00336 0.00485 0.00609 -0.00744 0.00399 + 86 5PZ -0.00462 -0.00319 -0.00045 0.01099 -0.00163 + 36 37 38 39 40 + 36 8PY 0.04822 + 37 8PZ 0.00000 0.26951 + 38 9PX 0.00479 0.00000 0.00064 + 39 9PY 0.00124 0.00000 -0.00018 0.00080 + 40 9PZ 0.00000 0.03563 0.00000 0.00000 0.00481 + 41 10D 0 -0.00629 0.00000 -0.00073 -0.00028 0.00000 + 42 10D+1 0.00000 0.00543 0.00000 0.00000 0.00071 + 43 10D-1 0.00000 0.00191 0.00000 0.00000 -0.00001 + 44 10D+2 -0.01083 0.00000 -0.00164 0.00136 0.00000 + 45 10D-2 0.00198 0.00000 0.00016 0.00019 0.00000 + 46 11D 0 -0.00147 0.00000 -0.00010 -0.00020 0.00000 + 47 11D+1 0.00000 0.00163 0.00000 0.00000 0.00014 + 48 11D-1 0.00000 0.00089 0.00000 0.00000 0.00020 + 49 11D+2 0.00426 0.00000 0.00057 0.00002 0.00000 + 50 11D-2 0.00138 0.00000 0.00016 0.00007 0.00000 + 51 3 H 1S -0.00294 0.00000 -0.00141 0.00633 0.00000 + 52 2S -0.01580 0.00000 -0.00268 0.00266 0.00000 + 53 3S -0.00321 0.00000 -0.00063 0.00073 0.00000 + 54 4PX 0.00039 0.00000 0.00007 -0.00037 0.00000 + 55 4PY 0.00214 0.00000 0.00022 0.00009 0.00000 + 56 4PZ 0.00000 0.00967 0.00000 0.00000 0.00127 + 57 5PX 0.00646 0.00000 0.00088 -0.00009 0.00000 + 58 5PY -0.00090 0.00000 -0.00016 -0.00006 0.00000 + 59 5PZ 0.00000 0.01068 0.00000 0.00000 0.00146 + 60 4 H 1S -0.01821 0.00000 0.00128 -0.00713 0.00000 + 61 2S 0.00114 0.00000 0.00116 -0.00193 0.00000 + 62 3S 0.00631 0.00000 0.00092 -0.00036 0.00000 + 63 4PX -0.00150 0.00000 0.00020 -0.00065 0.00000 + 64 4PY -0.00141 0.00000 -0.00024 0.00020 0.00000 + 65 4PZ 0.00000 -0.00091 0.00000 0.00000 -0.00025 + 66 5PX 0.00110 0.00000 0.00034 -0.00026 0.00000 + 67 5PY 0.00279 0.00000 0.00041 -0.00038 0.00000 + 68 5PZ 0.00000 0.00322 0.00000 0.00000 0.00046 + 69 5 H 1S -0.02243 -0.03780 -0.00058 -0.00135 -0.00816 + 70 2S -0.00691 -0.07139 -0.00018 -0.00043 -0.01165 + 71 3S -0.00074 -0.00999 0.00000 -0.00027 -0.00159 + 72 4PX 0.00092 0.00050 -0.00006 0.00026 0.00020 + 73 4PY -0.00122 0.00101 -0.00021 0.00010 0.00023 + 74 4PZ 0.00179 0.00027 -0.00002 0.00020 0.00015 + 75 5PX -0.00058 0.00481 -0.00017 0.00009 0.00078 + 76 5PY 0.00304 0.00681 0.00034 0.00008 0.00092 + 77 5PZ 0.00111 0.01156 -0.00001 0.00014 0.00190 + 78 6 H 1S -0.02243 0.03780 -0.00058 -0.00135 0.00816 + 79 2S -0.00691 0.07139 -0.00018 -0.00043 0.01165 + 80 3S -0.00074 0.00999 0.00000 -0.00027 0.00159 + 81 4PX 0.00092 -0.00050 -0.00006 0.00026 -0.00020 + 82 4PY -0.00122 -0.00101 -0.00021 0.00010 -0.00023 + 83 4PZ -0.00179 0.00027 0.00002 -0.00020 0.00015 + 84 5PX -0.00058 -0.00481 -0.00017 0.00009 -0.00078 + 85 5PY 0.00304 -0.00681 0.00034 0.00008 -0.00092 + 86 5PZ -0.00111 0.01156 0.00001 -0.00014 0.00190 + 41 42 43 44 45 + 41 10D 0 0.00176 + 42 10D+1 0.00000 0.00011 + 43 10D-1 0.00000 0.00007 0.00069 + 44 10D+2 0.00026 0.00000 0.00000 0.00761 + 45 10D-2 0.00009 0.00000 0.00000 -0.00124 0.00096 + 46 11D 0 0.00026 0.00000 0.00000 -0.00015 -0.00002 + 47 11D+1 0.00000 0.00004 0.00020 0.00000 0.00000 + 48 11D-1 0.00000 0.00001 -0.00021 0.00000 0.00000 + 49 11D+2 -0.00089 0.00000 0.00000 -0.00109 0.00031 + 50 11D-2 -0.00030 0.00000 0.00000 -0.00021 0.00011 + 51 3 H 1S -0.01101 0.00000 0.00000 0.02619 -0.00502 + 52 2S -0.00153 0.00000 0.00000 0.01735 -0.00531 + 53 3S -0.00004 0.00000 0.00000 0.00324 -0.00054 + 54 4PX 0.00094 0.00000 0.00000 -0.00183 0.00040 + 55 4PY -0.00044 0.00000 0.00000 -0.00024 0.00001 + 56 4PZ 0.00000 0.00020 0.00008 0.00000 0.00000 + 57 5PX -0.00103 0.00000 0.00000 -0.00271 0.00102 + 58 5PY 0.00030 0.00000 0.00000 0.00046 -0.00047 + 59 5PZ 0.00000 0.00021 -0.00004 0.00000 0.00000 + 60 4 H 1S -0.00256 0.00000 0.00000 0.00343 -0.01131 + 61 2S -0.00452 0.00000 0.00000 0.00653 -0.00807 + 62 3S -0.00134 0.00000 0.00000 -0.00183 -0.00018 + 63 4PX -0.00025 0.00000 0.00000 -0.00020 -0.00057 + 64 4PY 0.00031 0.00000 0.00000 0.00051 0.00020 + 65 4PZ 0.00000 0.00000 0.00035 0.00000 0.00000 + 66 5PX -0.00115 0.00000 0.00000 0.00116 -0.00132 + 67 5PY 0.00003 0.00000 0.00000 -0.00219 0.00040 + 68 5PZ 0.00000 0.00006 -0.00007 0.00000 0.00000 + 69 5 H 1S 0.00126 -0.00036 0.00803 -0.00067 0.00439 + 70 2S 0.00175 -0.00116 0.00529 -0.00368 0.00391 + 71 3S 0.00036 -0.00017 0.00064 -0.00073 0.00015 + 72 4PX 0.00009 -0.00001 -0.00034 0.00000 0.00021 + 73 4PY 0.00020 0.00001 -0.00023 0.00071 -0.00022 + 74 4PZ 0.00000 -0.00001 -0.00029 0.00016 -0.00033 + 75 5PX 0.00000 0.00008 -0.00034 0.00104 -0.00064 + 76 5PY -0.00075 0.00013 -0.00002 -0.00028 -0.00010 + 77 5PZ -0.00021 0.00019 -0.00088 0.00062 -0.00054 + 78 6 H 1S 0.00126 0.00036 -0.00803 -0.00067 0.00439 + 79 2S 0.00175 0.00116 -0.00529 -0.00368 0.00391 + 80 3S 0.00036 0.00017 -0.00064 -0.00073 0.00015 + 81 4PX 0.00009 0.00001 0.00034 0.00000 0.00021 + 82 4PY 0.00020 -0.00001 0.00023 0.00071 -0.00022 + 83 4PZ 0.00000 -0.00001 -0.00029 -0.00016 0.00033 + 84 5PX 0.00000 -0.00008 0.00034 0.00104 -0.00064 + 85 5PY -0.00075 -0.00013 0.00002 -0.00028 -0.00010 + 86 5PZ 0.00021 0.00019 -0.00088 -0.00062 0.00054 + 46 47 48 49 50 + 46 11D 0 0.00015 + 47 11D+1 0.00000 0.00006 + 48 11D-1 0.00000 -0.00005 0.00007 + 49 11D+2 -0.00016 0.00000 0.00000 0.00071 + 50 11D-2 -0.00006 0.00000 0.00000 0.00021 0.00007 + 51 3 H 1S -0.00153 0.00000 0.00000 0.00156 0.00111 + 52 2S -0.00073 0.00000 0.00000 -0.00203 -0.00038 + 53 3S -0.00013 0.00000 0.00000 -0.00042 -0.00007 + 54 4PX 0.00003 0.00000 0.00000 -0.00012 -0.00008 + 55 4PY -0.00007 0.00000 0.00000 0.00023 0.00008 + 56 4PZ 0.00000 0.00006 0.00003 0.00000 0.00000 + 57 5PX -0.00009 0.00000 0.00000 0.00102 0.00030 + 58 5PY 0.00001 0.00000 0.00000 -0.00034 -0.00011 + 59 5PZ 0.00000 0.00003 0.00007 0.00000 0.00000 + 60 4 H 1S 0.00018 0.00000 0.00000 -0.00036 -0.00073 + 61 2S -0.00087 0.00000 0.00000 0.00036 -0.00007 + 62 3S -0.00014 0.00000 0.00000 0.00082 0.00022 + 63 4PX 0.00003 0.00000 0.00000 0.00019 0.00000 + 64 4PY 0.00001 0.00000 0.00000 -0.00015 -0.00003 + 65 4PZ 0.00000 0.00009 -0.00012 0.00000 0.00000 + 66 5PX -0.00023 0.00000 0.00000 0.00033 0.00007 + 67 5PY 0.00010 0.00000 0.00000 0.00021 0.00003 + 68 5PZ 0.00000 -0.00001 0.00004 0.00000 0.00000 + 69 5 H 1S 0.00028 0.00205 -0.00275 0.00235 0.00055 + 70 2S 0.00036 0.00116 -0.00207 0.00100 0.00025 + 71 3S 0.00009 0.00014 -0.00026 -0.00006 -0.00004 + 72 4PX -0.00001 -0.00009 0.00011 -0.00008 0.00000 + 73 4PY 0.00000 -0.00006 0.00008 -0.00024 -0.00007 + 74 4PZ -0.00002 -0.00008 0.00009 -0.00028 -0.00006 + 75 5PX -0.00003 -0.00008 0.00014 -0.00032 -0.00009 + 76 5PY -0.00007 0.00002 0.00004 0.00032 0.00011 + 77 5PZ -0.00006 -0.00020 0.00034 -0.00019 -0.00004 + 78 6 H 1S 0.00028 -0.00205 0.00275 0.00235 0.00055 + 79 2S 0.00036 -0.00116 0.00207 0.00100 0.00025 + 80 3S 0.00009 -0.00014 0.00026 -0.00006 -0.00004 + 81 4PX -0.00001 0.00009 -0.00011 -0.00008 0.00000 + 82 4PY 0.00000 0.00006 -0.00008 -0.00024 -0.00007 + 83 4PZ 0.00002 -0.00008 0.00009 0.00028 0.00006 + 84 5PX -0.00003 0.00008 -0.00014 -0.00032 -0.00009 + 85 5PY -0.00007 -0.00002 -0.00004 0.00032 0.00011 + 86 5PZ 0.00006 -0.00020 0.00034 0.00019 0.00004 + 51 52 53 54 55 + 51 3 H 1S 0.17966 + 52 2S 0.06970 0.05175 + 53 3S 0.01170 0.00788 0.00146 + 54 4PX -0.01483 -0.00471 -0.00078 0.00136 + 55 4PY 0.00207 0.00004 -0.00004 -0.00018 0.00013 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00186 -0.00783 -0.00118 -0.00005 0.00029 + 58 5PY -0.00112 0.00247 0.00026 0.00017 -0.00006 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.02277 0.04278 0.00070 -0.00170 -0.00009 + 61 2S 0.04580 0.04375 0.00322 -0.00304 0.00080 + 62 3S 0.00206 -0.00146 -0.00069 -0.00026 0.00036 + 63 4PX 0.00072 0.00127 -0.00023 -0.00007 -0.00001 + 64 4PY -0.00022 0.00002 0.00020 0.00006 -0.00008 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.01022 0.00777 0.00057 -0.00067 0.00021 + 67 5PY -0.00759 -0.00543 -0.00094 0.00046 0.00005 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104 + 70 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060 + 71 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009 + 72 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002 + 73 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005 + 74 4PZ 0.00043 0.00180 0.00024 -0.00004 0.00007 + 75 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001 + 76 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021 + 77 5PZ 0.00330 0.00340 0.00040 -0.00024 0.00008 + 78 6 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104 + 79 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060 + 80 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009 + 81 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002 + 82 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005 + 83 4PZ -0.00043 -0.00180 -0.00024 0.00004 -0.00007 + 84 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001 + 85 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021 + 86 5PZ -0.00330 -0.00340 -0.00040 0.00024 -0.00008 + 56 57 58 59 60 + 56 4PZ 0.00035 + 57 5PX 0.00000 0.00228 + 58 5PY 0.00000 -0.00083 0.00042 + 59 5PZ 0.00038 0.00000 0.00000 0.00044 + 60 4 H 1S 0.00000 -0.00827 0.00458 0.00000 0.19134 + 61 2S 0.00000 -0.00614 0.00349 0.00000 0.11762 + 62 3S 0.00000 0.00102 -0.00013 0.00000 0.00749 + 63 4PX 0.00000 -0.00014 0.00009 0.00000 0.01314 + 64 4PY 0.00000 -0.00012 -0.00006 0.00000 -0.00399 + 65 4PZ -0.00003 0.00000 0.00000 -0.00010 0.00000 + 66 5PX 0.00000 -0.00078 0.00046 0.00000 0.02075 + 67 5PY 0.00000 0.00080 -0.00015 0.00000 -0.00279 + 68 5PZ 0.00011 0.00000 0.00000 0.00014 0.00000 + 69 5 H 1S -0.00123 0.00511 -0.00419 -0.00291 -0.01652 + 70 2S -0.00248 0.00380 -0.00245 -0.00382 -0.03435 + 71 3S -0.00035 0.00008 -0.00002 -0.00052 -0.00015 + 72 4PX 0.00001 0.00005 -0.00001 0.00008 -0.00531 + 73 4PY 0.00003 -0.00050 0.00018 0.00008 0.00091 + 74 4PZ 0.00001 -0.00050 0.00038 0.00006 -0.00017 + 75 5PX 0.00017 -0.00088 0.00043 0.00026 0.00541 + 76 5PY 0.00024 0.00043 -0.00008 0.00028 0.00097 + 77 5PZ 0.00040 -0.00060 0.00038 0.00062 0.00390 + 78 6 H 1S 0.00123 0.00511 -0.00419 0.00291 -0.01652 + 79 2S 0.00248 0.00380 -0.00245 0.00382 -0.03435 + 80 3S 0.00035 0.00008 -0.00002 0.00052 -0.00015 + 81 4PX -0.00001 0.00005 -0.00001 -0.00008 -0.00531 + 82 4PY -0.00003 -0.00050 0.00018 -0.00008 0.00091 + 83 4PZ 0.00001 0.00050 -0.00038 0.00006 0.00017 + 84 5PX -0.00017 -0.00088 0.00043 -0.00026 0.00541 + 85 5PY -0.00024 0.00043 -0.00008 -0.00028 0.00097 + 86 5PZ 0.00040 0.00060 -0.00038 0.00062 -0.00390 + 61 62 63 64 65 + 61 2S 0.08645 + 62 3S 0.00568 0.00159 + 63 4PX 0.00705 0.00064 0.00111 + 64 4PY -0.00268 -0.00047 -0.00027 0.00018 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019 + 66 5PX 0.01560 0.00122 0.00136 -0.00049 0.00000 + 67 5PY -0.00322 0.00040 -0.00011 -0.00012 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 69 5 H 1S -0.02973 -0.00180 0.00273 0.00149 0.00446 + 70 2S -0.03320 -0.00174 -0.00052 0.00112 0.00327 + 71 3S -0.00150 -0.00009 0.00007 0.00001 0.00040 + 72 4PX -0.00273 -0.00023 -0.00048 0.00009 -0.00018 + 73 4PY 0.00103 -0.00026 -0.00007 0.00004 -0.00013 + 74 4PZ 0.00165 0.00001 -0.00038 -0.00008 -0.00016 + 75 5PX 0.00495 -0.00002 0.00008 -0.00009 -0.00021 + 76 5PY 0.00189 0.00061 0.00004 -0.00017 -0.00006 + 77 5PZ 0.00435 0.00017 -0.00004 -0.00014 -0.00054 + 78 6 H 1S -0.02973 -0.00180 0.00273 0.00149 -0.00446 + 79 2S -0.03320 -0.00174 -0.00052 0.00112 -0.00327 + 80 3S -0.00150 -0.00009 0.00007 0.00001 -0.00040 + 81 4PX -0.00273 -0.00023 -0.00048 0.00009 0.00018 + 82 4PY 0.00103 -0.00026 -0.00007 0.00004 0.00013 + 83 4PZ -0.00165 -0.00001 0.00038 0.00008 -0.00016 + 84 5PX 0.00495 -0.00002 0.00008 -0.00009 0.00021 + 85 5PY 0.00189 0.00061 0.00004 -0.00017 0.00006 + 86 5PZ -0.00435 -0.00017 0.00004 0.00014 -0.00054 + 66 67 68 69 70 + 66 5PX 0.00296 + 67 5PY -0.00064 0.00071 + 68 5PZ 0.00000 0.00000 0.00005 + 69 5 H 1S -0.00319 -0.00057 -0.00164 0.19262 + 70 2S -0.00516 0.00102 -0.00168 0.12169 0.09325 + 71 3S -0.00032 0.00022 -0.00022 0.01156 0.00989 + 72 4PX -0.00054 0.00007 0.00005 -0.00608 -0.00314 + 73 4PY 0.00010 -0.00019 0.00005 -0.00481 -0.00338 + 74 4PZ 0.00008 0.00004 0.00005 -0.01149 -0.00608 + 75 5PX 0.00074 -0.00030 0.00011 -0.01082 -0.00806 + 76 5PY 0.00042 0.00009 0.00009 -0.00398 -0.00375 + 77 5PZ 0.00065 -0.00016 0.00028 -0.01990 -0.01503 + 78 6 H 1S -0.00319 -0.00057 0.00164 -0.02096 -0.04014 + 79 2S -0.00516 0.00102 0.00168 -0.04014 -0.04363 + 80 3S -0.00032 0.00022 0.00022 -0.00862 -0.00755 + 81 4PX -0.00054 0.00007 -0.00005 0.00242 0.00297 + 82 4PY 0.00010 -0.00019 -0.00005 0.00138 0.00129 + 83 4PZ -0.00008 -0.00004 0.00005 0.00417 0.00088 + 84 5PX 0.00074 -0.00030 -0.00011 -0.00020 0.00097 + 85 5PY 0.00042 0.00009 -0.00009 -0.00051 0.00094 + 86 5PZ -0.00065 0.00016 0.00028 -0.00691 -0.00756 + 71 72 73 74 75 + 71 3S 0.00129 + 72 4PX -0.00041 0.00038 + 73 4PY -0.00034 0.00016 0.00021 + 74 4PZ -0.00045 0.00037 0.00028 0.00086 + 75 5PX -0.00074 0.00020 0.00037 0.00065 0.00088 + 76 5PY -0.00048 0.00005 -0.00002 0.00019 0.00023 + 77 5PZ -0.00162 0.00057 0.00056 0.00100 0.00129 + 78 6 H 1S -0.00862 0.00242 0.00138 -0.00417 -0.00020 + 79 2S -0.00755 0.00297 0.00129 -0.00088 0.00097 + 80 3S -0.00094 0.00034 0.00024 0.00019 0.00041 + 81 4PX 0.00034 0.00004 -0.00009 0.00007 -0.00020 + 82 4PY 0.00024 -0.00009 0.00003 0.00007 0.00007 + 83 4PZ -0.00019 -0.00007 -0.00007 -0.00061 -0.00031 + 84 5PX 0.00041 -0.00020 0.00007 0.00031 0.00028 + 85 5PY 0.00016 -0.00004 -0.00012 0.00012 -0.00009 + 86 5PZ -0.00125 0.00044 0.00021 -0.00014 0.00020 + 76 77 78 79 80 + 76 5PY 0.00056 + 77 5PZ 0.00058 0.00244 + 78 6 H 1S -0.00051 0.00691 0.19262 + 79 2S 0.00094 0.00756 0.12169 0.09325 + 80 3S 0.00016 0.00125 0.01156 0.00989 0.00129 + 81 4PX -0.00004 -0.00044 -0.00608 -0.00314 -0.00041 + 82 4PY -0.00012 -0.00021 -0.00481 -0.00338 -0.00034 + 83 4PZ -0.00012 -0.00014 0.01149 0.00608 0.00045 + 84 5PX -0.00009 -0.00020 -0.01082 -0.00806 -0.00074 + 85 5PY 0.00020 -0.00019 -0.00398 -0.00375 -0.00048 + 86 5PZ 0.00019 0.00129 0.01990 0.01503 0.00162 + 81 82 83 84 85 + 81 4PX 0.00038 + 82 4PY 0.00016 0.00021 + 83 4PZ -0.00037 -0.00028 0.00086 + 84 5PX 0.00020 0.00037 -0.00065 0.00088 + 85 5PY 0.00005 -0.00002 -0.00019 0.00023 0.00056 + 86 5PZ -0.00057 -0.00056 0.00100 -0.00129 -0.00058 + 86 + 86 5PZ 0.00244 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03027 + 2 2S -0.04974 0.14182 + 3 3S -0.06873 0.07825 0.05942 + 4 4S -0.01446 0.00826 0.00204 0.00179 + 5 5PX -0.00025 0.00112 -0.00356 -0.00620 0.19183 + 6 5PY -0.00359 0.01048 -0.04066 0.00960 0.00125 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.00112 0.00302 0.00071 -0.00199 0.06446 + 9 6PY 0.02426 -0.03978 -0.05963 0.00568 -0.00490 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00169 0.00332 0.00317 -0.00007 0.00077 + 12 7PY 0.00721 -0.01196 -0.01035 -0.00013 0.00389 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00078 -0.00092 -0.00291 -0.00002 0.00938 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00142 -0.00188 -0.00443 0.00065 -0.00700 + 18 8D-2 -0.00010 0.00031 -0.00014 -0.00009 0.00443 + 19 9D 0 0.00470 -0.00858 -0.00720 0.00034 -0.00893 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00466 -0.00774 -0.00684 -0.00006 0.00629 + 23 9D-2 -0.00010 0.00007 0.00059 0.00011 -0.00969 + 24 2 S 1S -0.00050 0.00045 0.00032 0.00204 0.00068 + 25 2S 0.00162 -0.00207 -0.00030 -0.00854 -0.00419 + 26 3S -0.00252 0.00002 0.00192 0.00714 0.00210 + 27 4S 0.01422 -0.02277 -0.02549 0.00826 0.03275 + 28 5S 0.01309 -0.01756 -0.01389 -0.00113 0.02821 + 29 6PX 0.00006 0.00037 -0.00045 -0.00007 0.00039 + 30 6PY 0.01196 -0.02270 -0.03570 0.00364 -0.00145 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00110 0.00217 0.00032 -0.00299 + 33 7PY -0.02501 0.04769 0.07711 -0.00924 0.00319 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.00878 0.01402 0.01746 -0.00124 0.00509 + 36 8PY 0.00301 0.00284 0.02642 -0.00608 0.00206 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00269 0.00459 0.00520 -0.00029 -0.00104 + 39 9PY 0.00419 -0.00619 -0.00348 -0.00063 0.00511 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00263 -0.00514 -0.00594 0.00013 0.00180 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00614 -0.01212 -0.01387 0.00117 -0.00302 + 45 10D-2 -0.00046 0.00089 0.00133 -0.00067 0.01239 + 46 11D 0 -0.00060 0.00007 -0.00032 0.00019 -0.00018 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 -0.00491 0.00619 0.00549 -0.00018 0.00267 + 50 11D-2 -0.00046 0.00134 0.00135 -0.00011 0.00122 + 51 3 H 1S 0.00327 -0.00863 -0.01053 0.00487 -0.01620 + 52 2S 0.01562 -0.02597 -0.02580 0.00281 -0.04844 + 53 3S 0.00388 -0.00704 -0.00630 0.00020 -0.00195 + 54 4PX 0.00013 0.00011 0.00021 -0.00054 0.00138 + 55 4PY -0.00036 0.00051 0.00139 -0.00017 -0.00041 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00531 0.00862 0.00833 -0.00047 0.01111 + 58 5PY 0.00191 -0.00375 -0.00244 0.00000 -0.00704 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.03526 0.07207 0.03231 0.01202 -0.16590 + 61 2S -0.00513 0.02494 0.01350 0.00531 -0.11414 + 62 3S -0.00366 0.00823 0.00813 0.00001 -0.00661 + 63 4PX -0.00505 0.00973 0.00467 0.00106 -0.00845 + 64 4PY 0.00110 -0.00205 -0.00209 -0.00010 0.00419 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00146 0.00731 0.00415 0.00097 -0.01832 + 67 5PY -0.00204 0.00175 0.00312 -0.00037 0.00165 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738 + 70 2S -0.00562 0.02619 0.00930 0.00019 0.05724 + 71 3S -0.00007 0.00162 0.00066 0.00005 0.00093 + 72 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287 + 73 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213 + 74 4PZ 0.00414 -0.00809 -0.00318 -0.00054 -0.00576 + 75 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849 + 76 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200 + 77 5PZ 0.00080 -0.00516 -0.00204 -0.00014 -0.00788 + 78 6 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738 + 79 2S -0.00562 0.02619 0.00930 0.00019 0.05724 + 80 3S -0.00007 0.00162 0.00066 0.00005 0.00093 + 81 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287 + 82 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213 + 83 4PZ -0.00414 0.00809 0.00318 0.00054 0.00576 + 84 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849 + 85 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200 + 86 5PZ -0.00080 0.00516 0.00204 0.00014 0.00788 + 6 7 8 9 10 + 6 5PY 0.15375 + 7 5PZ 0.00000 0.19280 + 8 6PX -0.00006 0.00000 0.02285 + 9 6PY 0.11703 0.00000 -0.00392 0.10808 + 10 6PZ 0.00000 0.06103 0.00000 0.00000 0.02023 + 11 7PX -0.00393 0.00000 0.00062 -0.00448 0.00000 + 12 7PY 0.01071 0.00000 0.00103 0.01245 0.00000 + 13 7PZ 0.00000 -0.00487 0.00000 0.00000 -0.00166 + 14 8D 0 0.00740 0.00000 0.00304 0.00573 0.00000 + 15 8D+1 0.00000 0.00978 0.00000 0.00000 0.00299 + 16 8D-1 0.00000 0.00655 0.00000 0.00000 0.00136 + 17 8D+2 0.01196 0.00000 -0.00239 0.00984 0.00000 + 18 8D-2 0.00040 0.00000 0.00105 0.00048 0.00000 + 19 9D 0 0.00766 0.00000 -0.00316 0.00930 0.00000 + 20 9D+1 0.00000 -0.00750 0.00000 0.00000 -0.00211 + 21 9D-1 0.00000 -0.01180 0.00000 0.00000 -0.00421 + 22 9D+2 0.00652 0.00000 0.00173 0.00815 0.00000 + 23 9D-2 -0.00095 0.00000 -0.00363 -0.00048 0.00000 + 24 2 S 1S -0.00570 0.00000 -0.00100 0.00129 0.00000 + 25 2S 0.01990 0.00000 0.00413 -0.00971 0.00000 + 26 3S -0.03668 0.00000 -0.00287 -0.00762 0.00000 + 27 4S 0.00146 0.00000 0.00212 0.03577 0.00000 + 28 5S 0.00747 0.00000 0.00737 0.01332 0.00000 + 29 6PX -0.00023 0.00000 -0.00711 0.00467 0.00000 + 30 6PY 0.06807 0.00000 -0.00241 0.06364 0.00000 + 31 6PZ 0.00000 0.00296 0.00000 0.00000 -0.00680 + 32 7PX 0.00038 0.00000 0.01397 -0.01144 0.00000 + 33 7PY -0.15340 0.00000 0.00484 -0.14384 0.00000 + 34 7PZ 0.00000 -0.00861 0.00000 0.00000 0.01476 + 35 8PX -0.02227 0.00000 0.01217 -0.03197 0.00000 + 36 8PY -0.07619 0.00000 0.00297 -0.06547 0.00000 + 37 8PZ 0.00000 -0.02736 0.00000 0.00000 0.00692 + 38 9PX -0.00783 0.00000 -0.00016 -0.00796 0.00000 + 39 9PY -0.00016 0.00000 0.00224 0.00112 0.00000 + 40 9PZ 0.00000 -0.00794 0.00000 0.00000 -0.00049 + 41 10D 0 0.00913 0.00000 -0.00057 0.00961 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00032 + 43 10D-1 0.00000 0.01116 0.00000 0.00000 0.00374 + 44 10D+2 0.02260 0.00000 0.00033 0.02132 0.00000 + 45 10D-2 -0.00330 0.00000 0.00398 -0.00329 0.00000 + 46 11D 0 0.00066 0.00000 -0.00032 0.00097 0.00000 + 47 11D+1 0.00000 0.00296 0.00000 0.00000 0.00106 + 48 11D-1 0.00000 -0.00368 0.00000 0.00000 -0.00114 + 49 11D+2 -0.00555 0.00000 0.00140 -0.00712 0.00000 + 50 11D-2 -0.00177 0.00000 0.00061 -0.00208 0.00000 + 51 3 H 1S 0.01648 0.00000 0.00682 0.01321 0.00000 + 52 2S 0.04045 0.00000 -0.01191 0.03826 0.00000 + 53 3S 0.00768 0.00000 0.00002 0.00793 0.00000 + 54 4PX 0.00033 0.00000 -0.00042 -0.00008 0.00000 + 55 4PY -0.00341 0.00000 0.00011 -0.00304 0.00000 + 56 4PZ 0.00000 -0.00081 0.00000 0.00000 0.00030 + 57 5PX -0.01175 0.00000 0.00396 -0.01228 0.00000 + 58 5PY 0.00159 0.00000 -0.00254 0.00258 0.00000 + 59 5PZ 0.00000 -0.00302 0.00000 0.00000 -0.00035 + 60 4 H 1S 0.04268 0.00000 -0.05376 0.01310 0.00000 + 61 2S 0.01385 0.00000 -0.03421 0.00144 0.00000 + 62 3S -0.01028 0.00000 -0.00169 -0.01105 0.00000 + 63 4PX 0.00376 0.00000 -0.00266 -0.00009 0.00000 + 64 4PY 0.00271 0.00000 0.00134 0.00270 0.00000 + 65 4PZ 0.00000 0.00602 0.00000 0.00000 0.00190 + 66 5PX 0.00228 0.00000 -0.00510 -0.00124 0.00000 + 67 5PY -0.00731 0.00000 0.00003 -0.00586 0.00000 + 68 5PZ 0.00000 -0.00195 0.00000 0.00000 -0.00044 + 69 5 H 1S 0.05392 0.14271 0.02686 0.01493 0.04414 + 70 2S 0.01400 0.10426 0.01816 0.00154 0.02968 + 71 3S 0.00057 0.01291 -0.00006 0.00015 0.00361 + 72 4PX -0.00226 -0.00577 0.00087 -0.00034 -0.00185 + 73 4PY 0.00211 -0.00415 -0.00075 0.00271 -0.00129 + 74 4PZ -0.00459 -0.00498 -0.00207 -0.00070 -0.00160 + 75 5PX 0.00102 -0.00683 -0.00275 0.00249 -0.00194 + 76 5PY -0.00564 -0.00175 -0.00028 -0.00474 -0.00017 + 77 5PZ -0.00223 -0.01729 -0.00251 0.00002 -0.00494 + 78 6 H 1S 0.05392 -0.14271 0.02686 0.01493 -0.04414 + 79 2S 0.01400 -0.10426 0.01816 0.00154 -0.02968 + 80 3S 0.00057 -0.01291 -0.00006 0.00015 -0.00361 + 81 4PX -0.00226 0.00577 0.00087 -0.00034 0.00185 + 82 4PY 0.00211 0.00415 -0.00075 0.00271 0.00129 + 83 4PZ 0.00459 -0.00498 0.00207 0.00070 -0.00160 + 84 5PX 0.00102 0.00683 -0.00275 0.00249 0.00194 + 85 5PY -0.00564 0.00175 -0.00028 -0.00474 0.00017 + 86 5PZ 0.00223 -0.01729 0.00251 -0.00002 -0.00494 + 11 12 13 14 15 + 11 7PX 0.00027 + 12 7PY -0.00058 0.00198 + 13 7PZ 0.00000 0.00000 0.00014 + 14 8D 0 -0.00020 0.00082 0.00000 0.00085 + 15 8D+1 0.00000 0.00000 -0.00023 0.00000 0.00051 + 16 8D-1 0.00000 0.00000 -0.00008 0.00000 0.00041 + 17 8D+2 -0.00039 0.00092 0.00000 0.00030 0.00000 + 18 8D-2 -0.00010 0.00009 0.00000 0.00025 0.00000 + 19 9D 0 -0.00045 0.00118 0.00000 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00016 0.00000 -0.00041 + 21 9D-1 0.00000 0.00000 0.00036 0.00000 -0.00055 + 22 9D+2 -0.00040 0.00134 0.00000 0.00067 0.00000 + 23 9D-2 -0.00011 -0.00029 0.00000 -0.00046 0.00000 + 24 2 S 1S 0.00014 -0.00031 0.00000 -0.00059 0.00000 + 25 2S -0.00052 0.00088 0.00000 0.00206 0.00000 + 26 3S -0.00005 -0.00179 0.00000 -0.00357 0.00000 + 27 4S -0.00263 0.00389 0.00000 0.00008 0.00000 + 28 5S -0.00098 0.00278 0.00000 0.00194 0.00000 + 29 6PX -0.00192 -0.00037 0.00000 0.00041 0.00000 + 30 6PY -0.00287 0.00748 0.00000 0.00321 0.00000 + 31 6PZ 0.00000 0.00000 0.00082 0.00000 0.00096 + 32 7PX 0.00378 0.00013 0.00000 -0.00109 0.00000 + 33 7PY 0.00599 -0.01613 0.00000 -0.00730 0.00000 + 34 7PZ 0.00000 0.00000 -0.00197 0.00000 -0.00238 + 35 8PX 0.00359 -0.00289 0.00000 -0.00146 0.00000 + 36 8PY 0.00267 -0.00613 0.00000 -0.00337 0.00000 + 37 8PZ 0.00000 0.00000 -0.00126 0.00000 -0.00312 + 38 9PX 0.00035 -0.00104 0.00000 -0.00046 0.00000 + 39 9PY 0.00003 0.00065 0.00000 0.00029 0.00000 + 40 9PZ 0.00000 0.00000 -0.00005 0.00000 -0.00063 + 41 10D 0 -0.00064 0.00118 0.00000 0.00066 0.00000 + 42 10D+1 0.00000 0.00000 -0.00004 0.00000 -0.00004 + 43 10D-1 0.00000 0.00000 -0.00031 0.00000 0.00054 + 44 10D+2 -0.00051 0.00279 0.00000 0.00088 0.00000 + 45 10D-2 0.00011 -0.00009 0.00000 0.00047 0.00000 + 46 11D 0 -0.00009 0.00005 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 -0.00009 0.00000 0.00014 + 48 11D-1 0.00000 0.00000 0.00009 0.00000 -0.00019 + 49 11D+2 0.00041 -0.00094 0.00000 -0.00020 0.00000 + 50 11D-2 0.00013 -0.00023 0.00000 -0.00004 0.00000 + 51 3 H 1S 0.00245 0.00212 0.00000 -0.00152 0.00000 + 52 2S -0.00071 0.00448 0.00000 -0.00051 0.00000 + 53 3S -0.00018 0.00119 0.00000 0.00028 0.00000 + 54 4PX -0.00023 -0.00001 0.00000 0.00025 0.00000 + 55 4PY 0.00016 -0.00031 0.00000 -0.00020 0.00000 + 56 4PZ 0.00000 0.00000 -0.00005 0.00000 -0.00010 + 57 5PX 0.00060 -0.00144 0.00000 -0.00014 0.00000 + 58 5PY -0.00020 0.00031 0.00000 -0.00020 0.00000 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 + 60 4 H 1S 0.00020 -0.00666 0.00000 -0.00681 0.00000 + 61 2S 0.00073 -0.00355 0.00000 -0.00524 0.00000 + 62 3S 0.00055 -0.00166 0.00000 -0.00091 0.00000 + 63 4PX 0.00011 -0.00077 0.00000 -0.00034 0.00000 + 64 4PY -0.00011 0.00047 0.00000 0.00036 0.00000 + 65 4PZ 0.00000 0.00000 -0.00015 0.00000 0.00031 + 66 5PX 0.00028 -0.00087 0.00000 -0.00088 0.00000 + 67 5PY 0.00010 -0.00068 0.00000 -0.00026 0.00000 + 68 5PZ 0.00000 0.00000 0.00003 0.00000 -0.00012 + 69 5 H 1S 0.00067 -0.00115 -0.00348 0.00559 0.00735 + 70 2S 0.00012 -0.00014 -0.00222 0.00331 0.00566 + 71 3S -0.00008 -0.00009 -0.00027 0.00009 0.00071 + 72 4PX -0.00005 0.00029 0.00015 0.00008 -0.00029 + 73 4PY -0.00013 0.00039 0.00010 0.00003 -0.00021 + 74 4PZ -0.00010 0.00027 0.00013 -0.00042 -0.00025 + 75 5PX -0.00013 0.00033 0.00014 -0.00033 -0.00037 + 76 5PY 0.00026 -0.00053 0.00000 -0.00042 -0.00013 + 77 5PZ -0.00004 0.00013 0.00037 -0.00045 -0.00094 + 78 6 H 1S 0.00067 -0.00115 0.00348 0.00559 -0.00735 + 79 2S 0.00012 -0.00014 0.00222 0.00331 -0.00566 + 80 3S -0.00008 -0.00009 0.00027 0.00009 -0.00071 + 81 4PX -0.00005 0.00029 -0.00015 0.00008 0.00029 + 82 4PY -0.00013 0.00039 -0.00010 0.00003 0.00021 + 83 4PZ 0.00010 -0.00027 0.00013 0.00042 -0.00025 + 84 5PX -0.00013 0.00033 -0.00014 -0.00033 0.00037 + 85 5PY 0.00026 -0.00053 0.00000 -0.00042 0.00013 + 86 5PZ 0.00004 -0.00013 0.00037 0.00045 -0.00094 + 16 17 18 19 20 + 16 8D-1 0.00078 + 17 8D+2 0.00000 0.00132 + 18 8D-2 0.00000 -0.00016 0.00027 + 19 9D 0 0.00000 0.00107 -0.00022 0.00140 + 20 9D+1 -0.00046 0.00000 0.00000 0.00000 0.00037 + 21 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00032 + 22 9D+2 0.00000 0.00035 0.00023 0.00059 0.00000 + 23 9D-2 0.00000 0.00033 -0.00008 0.00035 0.00000 + 24 2 S 1S 0.00000 -0.00122 0.00031 0.00011 0.00000 + 25 2S 0.00000 0.00459 -0.00127 -0.00079 0.00000 + 26 3S 0.00000 -0.00706 0.00176 -0.00070 0.00000 + 27 4S 0.00000 -0.00528 0.00426 0.00155 0.00000 + 28 5S 0.00000 -0.00034 0.00132 0.00025 0.00000 + 29 6PX 0.00000 -0.00028 0.00264 -0.00059 0.00000 + 30 6PY 0.00000 0.00534 0.00049 0.00545 0.00000 + 31 6PZ 0.00591 0.00000 0.00000 0.00000 -0.00241 + 32 7PX 0.00000 0.00064 -0.00590 0.00077 0.00000 + 33 7PY 0.00000 -0.01198 -0.00112 -0.01198 0.00000 + 34 7PZ -0.01394 0.00000 0.00000 0.00000 0.00546 + 35 8PX 0.00000 -0.00158 -0.00387 -0.00210 0.00000 + 36 8PY 0.00000 -0.00541 -0.00092 -0.00463 0.00000 + 37 8PZ -0.01309 0.00000 0.00000 0.00000 0.00563 + 38 9PX 0.00000 -0.00062 -0.00007 -0.00069 0.00000 + 39 9PY 0.00000 -0.00002 -0.00015 0.00016 0.00000 + 40 9PZ -0.00185 0.00000 0.00000 0.00000 0.00090 + 41 10D 0 0.00000 0.00074 0.00045 0.00070 0.00000 + 42 10D+1 -0.00025 0.00000 0.00000 0.00000 0.00009 + 43 10D-1 0.00022 0.00000 0.00000 0.00000 -0.00037 + 44 10D+2 0.00000 0.00203 -0.00068 0.00228 0.00000 + 45 10D-2 0.00000 -0.00069 0.00036 -0.00084 0.00000 + 46 11D 0 0.00000 -0.00002 0.00011 0.00005 0.00000 + 47 11D+1 0.00001 0.00000 0.00000 0.00000 -0.00008 + 48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00015 + 49 11D+2 0.00000 -0.00059 -0.00008 -0.00084 0.00000 + 50 11D-2 0.00000 -0.00019 -0.00004 -0.00024 0.00000 + 51 3 H 1S 0.00000 0.00097 -0.00510 0.00326 0.00000 + 52 2S 0.00000 0.00553 -0.00299 0.00634 0.00000 + 53 3S 0.00000 0.00081 -0.00036 0.00101 0.00000 + 54 4PX 0.00000 0.00015 0.00036 -0.00017 0.00000 + 55 4PY 0.00000 -0.00025 -0.00010 -0.00019 0.00000 + 56 4PZ -0.00047 0.00000 0.00000 0.00000 0.00020 + 57 5PX 0.00000 -0.00153 0.00023 -0.00169 0.00000 + 58 5PY 0.00000 0.00050 -0.00013 0.00063 0.00000 + 59 5PZ -0.00057 0.00000 0.00000 0.00000 0.00029 + 60 4 H 1S 0.00000 0.00818 -0.00390 0.00543 0.00000 + 61 2S 0.00000 0.00522 -0.00401 0.00449 0.00000 + 62 3S 0.00000 -0.00069 -0.00029 -0.00078 0.00000 + 63 4PX 0.00000 0.00042 -0.00017 -0.00003 0.00000 + 64 4PY 0.00000 0.00010 0.00011 0.00008 0.00000 + 65 4PZ 0.00021 0.00000 0.00000 0.00000 -0.00024 + 66 5PX 0.00000 0.00082 -0.00076 0.00051 0.00000 + 67 5PY 0.00000 -0.00070 0.00025 -0.00061 0.00000 + 68 5PZ -0.00020 0.00000 0.00000 0.00000 0.00013 + 69 5 H 1S 0.00565 -0.00004 0.00217 -0.00550 -0.00586 + 70 2S 0.00614 -0.00151 0.00199 -0.00365 -0.00503 + 71 3S 0.00081 -0.00002 0.00018 -0.00014 -0.00064 + 72 4PX -0.00018 -0.00020 0.00006 0.00003 0.00022 + 73 4PY -0.00016 0.00030 -0.00006 0.00041 0.00017 + 74 4PZ -0.00015 0.00000 -0.00016 0.00054 0.00019 + 75 5PX -0.00041 0.00049 -0.00028 0.00076 0.00033 + 76 5PY -0.00036 -0.00042 -0.00019 -0.00024 0.00018 + 77 5PZ -0.00100 0.00022 -0.00028 0.00058 0.00083 + 78 6 H 1S -0.00565 -0.00004 0.00217 -0.00550 0.00586 + 79 2S -0.00614 -0.00151 0.00199 -0.00365 0.00503 + 80 3S -0.00081 -0.00002 0.00018 -0.00014 0.00064 + 81 4PX 0.00018 -0.00020 0.00006 0.00003 -0.00022 + 82 4PY 0.00016 0.00030 -0.00006 0.00041 -0.00017 + 83 4PZ -0.00015 0.00000 0.00016 -0.00054 0.00019 + 84 5PX 0.00041 0.00049 -0.00028 0.00076 -0.00033 + 85 5PY 0.00036 -0.00042 -0.00019 -0.00024 -0.00018 + 86 5PZ -0.00100 -0.00022 0.00028 -0.00058 0.00083 + 21 22 23 24 25 + 21 9D-1 0.00097 + 22 9D+2 0.00000 0.00109 + 23 9D-2 0.00000 -0.00037 0.00069 + 24 2 S 1S 0.00000 0.00140 -0.00041 1.08386 + 25 2S 0.00000 -0.00661 0.00169 -0.31139 1.15995 + 26 3S 0.00000 0.00299 -0.00224 0.02653 -0.09447 + 27 4S 0.00000 0.00861 -0.00288 0.05180 -0.20619 + 28 5S 0.00000 0.00278 -0.00104 0.00311 -0.01375 + 29 6PX 0.00000 0.00096 0.00231 0.00267 -0.01010 + 30 6PY 0.00000 0.00496 -0.00056 0.00209 -0.00828 + 31 6PZ 0.00402 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00238 -0.00511 -0.00688 0.02750 + 33 7PY 0.00000 -0.01134 0.00112 -0.00512 0.02090 + 34 7PZ -0.00859 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 -0.00356 -0.00336 -0.00312 0.01026 + 36 8PY 0.00000 -0.00460 0.00033 -0.00164 0.00399 + 37 8PZ -0.00645 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 -0.00073 0.00013 0.00016 -0.00084 + 39 9PY 0.00000 0.00038 -0.00045 -0.00063 0.00237 + 40 9PZ -0.00057 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00092 0.00023 0.00004 -0.00042 + 42 10D+1 -0.00017 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00079 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00156 -0.00073 -0.00036 0.00147 + 45 10D-2 0.00000 0.00019 -0.00048 -0.00011 0.00028 + 46 11D 0 0.00000 0.00011 0.00004 -0.00032 0.00214 + 47 11D+1 -0.00024 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00021 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 -0.00065 -0.00017 -0.00043 0.00199 + 50 11D-2 0.00000 -0.00016 -0.00009 -0.00019 0.00077 + 51 3 H 1S 0.00000 0.00035 -0.00507 0.00671 -0.02383 + 52 2S 0.00000 0.00105 0.00032 -0.00822 0.03620 + 53 3S 0.00000 0.00060 -0.00028 -0.00068 0.00287 + 54 4PX 0.00000 -0.00003 0.00043 -0.00157 0.00599 + 55 4PY 0.00000 -0.00024 -0.00003 -0.00002 0.00018 + 56 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -0.00062 -0.00052 0.00275 -0.01223 + 58 5PY 0.00000 0.00002 0.00042 -0.00092 0.00398 + 59 5PZ -0.00013 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.00782 0.00795 -0.00219 0.00924 + 61 2S 0.00000 -0.00545 0.00466 -0.00693 0.03018 + 62 3S 0.00000 -0.00125 0.00031 0.00028 -0.00100 + 63 4PX 0.00000 -0.00067 0.00041 -0.00004 0.00016 + 64 4PY 0.00000 0.00038 -0.00022 -0.00015 0.00058 + 65 4PZ -0.00037 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 -0.00115 0.00066 -0.00169 0.00732 + 67 5PY 0.00000 -0.00028 0.00016 0.00096 -0.00397 + 68 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00820 0.00070 -0.00404 -0.00087 0.00196 + 70 2S -0.00465 0.00119 -0.00238 -0.00062 0.00256 + 71 3S -0.00054 0.00001 0.00011 -0.00017 0.00081 + 72 4PX 0.00036 0.00025 -0.00013 0.00005 -0.00019 + 73 4PY 0.00024 0.00020 0.00008 -0.00014 0.00061 + 74 4PZ 0.00032 0.00007 0.00031 0.00009 -0.00025 + 75 5PX 0.00030 0.00001 0.00035 -0.00019 0.00078 + 76 5PY -0.00009 -0.00038 -0.00003 0.00058 -0.00221 + 77 5PZ 0.00078 -0.00010 0.00033 0.00004 -0.00018 + 78 6 H 1S 0.00820 0.00070 -0.00404 -0.00087 0.00196 + 79 2S 0.00465 0.00119 -0.00238 -0.00062 0.00256 + 80 3S 0.00054 0.00001 0.00011 -0.00017 0.00081 + 81 4PX -0.00036 0.00025 -0.00013 0.00005 -0.00019 + 82 4PY -0.00024 0.00020 0.00008 -0.00014 0.00061 + 83 4PZ 0.00032 -0.00007 -0.00031 -0.00009 0.00025 + 84 5PX -0.00030 0.00001 0.00035 -0.00019 0.00078 + 85 5PY 0.00009 -0.00038 -0.00003 0.00058 -0.00221 + 86 5PZ 0.00078 0.00010 -0.00033 -0.00004 0.00018 + 26 27 28 29 30 + 26 3S 0.23816 + 27 4S 0.25844 0.32525 + 28 5S 0.01200 0.02968 0.00988 + 29 6PX 0.01867 0.03853 0.00821 1.03395 + 30 6PY 0.01373 0.03986 0.00884 0.00482 1.03213 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX -0.04352 -0.10201 -0.02302 -0.07969 -0.01125 + 33 7PY -0.03135 -0.09326 -0.02005 -0.01152 -0.07725 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.04200 -0.08902 -0.01827 -0.06497 -0.02170 + 36 8PY -0.02614 -0.05571 -0.00861 -0.00999 -0.04411 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00119 -0.00463 -0.00141 -0.00058 -0.00493 + 39 9PY -0.00413 -0.00490 0.00050 -0.00412 0.00036 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.00043 0.00712 0.00298 0.00607 0.00556 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 -0.00181 0.00002 0.00020 -0.00994 0.01194 + 45 10D-2 -0.00108 0.00050 0.00175 0.00181 -0.00154 + 46 11D 0 0.00448 0.00556 0.00052 0.00213 0.00117 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 -0.00259 -0.00644 -0.00140 -0.00313 -0.00348 + 50 11D-2 -0.00081 -0.00204 -0.00037 -0.00134 -0.00187 + 51 3 H 1S 0.04109 0.00289 -0.01620 -0.07798 0.01021 + 52 2S -0.01699 -0.03031 -0.00886 -0.02571 0.01978 + 53 3S -0.00270 -0.00294 -0.00015 -0.00507 0.00472 + 54 4PX -0.00874 -0.00607 0.00112 0.00553 -0.00075 + 55 4PY -0.00011 -0.00206 -0.00067 -0.00139 -0.00182 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00385 0.00181 -0.00011 -0.00164 -0.00649 + 58 5PY -0.00243 -0.00246 -0.00040 0.00112 0.00164 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.01351 -0.04507 -0.03264 -0.00493 0.00641 + 61 2S -0.02800 -0.06357 -0.02540 -0.02354 -0.00164 + 62 3S 0.00009 -0.00645 -0.00318 -0.00212 -0.00687 + 63 4PX -0.00050 -0.00263 -0.00230 -0.00005 -0.00006 + 64 4PY -0.00076 0.00103 0.00106 0.00016 0.00158 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00677 -0.01453 -0.00505 -0.00600 -0.00128 + 67 5PY 0.00371 0.00420 0.00050 0.00388 -0.00338 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00814 0.00583 0.00520 0.00225 0.00966 + 70 2S 0.00059 0.01397 0.00807 0.01017 0.00275 + 71 3S 0.00051 0.00194 0.00055 0.00275 0.00022 + 72 4PX 0.00037 0.00112 0.00090 0.00011 -0.00020 + 73 4PY -0.00056 0.00005 0.00015 -0.00025 0.00151 + 74 4PZ 0.00071 0.00008 -0.00006 -0.00002 -0.00051 + 75 5PX -0.00102 -0.00199 -0.00088 -0.00133 0.00124 + 76 5PY 0.00243 -0.00062 -0.00117 -0.00228 -0.00306 + 77 5PZ -0.00047 -0.00221 -0.00097 -0.00145 -0.00044 + 78 6 H 1S -0.00814 0.00583 0.00520 0.00225 0.00966 + 79 2S 0.00059 0.01397 0.00807 0.01017 0.00275 + 80 3S 0.00051 0.00194 0.00055 0.00275 0.00022 + 81 4PX 0.00037 0.00112 0.00090 0.00011 -0.00020 + 82 4PY -0.00056 0.00005 0.00015 -0.00025 0.00151 + 83 4PZ -0.00071 -0.00008 0.00006 0.00002 0.00051 + 84 5PX -0.00102 -0.00199 -0.00088 -0.00133 0.00124 + 85 5PY 0.00243 -0.00062 -0.00117 -0.00228 -0.00306 + 86 5PZ 0.00047 0.00221 0.00097 0.00145 0.00044 + 31 32 33 34 35 + 31 6PZ 1.05544 + 32 7PX 0.00000 0.20091 + 33 7PY 0.00000 0.02588 0.19925 + 34 7PZ -0.13448 0.00000 0.00000 0.33509 + 35 8PX 0.00000 0.13473 0.05195 0.00000 0.09762 + 36 8PY 0.00000 0.02397 0.09378 0.00000 0.03163 + 37 8PZ -0.12813 0.00000 0.00000 0.29936 0.00000 + 38 9PX 0.00000 0.00087 0.01087 0.00000 0.00255 + 39 9PY 0.00000 0.00847 -0.00049 0.00000 0.00538 + 40 9PZ -0.01683 0.00000 0.00000 0.03908 0.00000 + 41 10D 0 0.00000 -0.01386 -0.01298 0.00000 -0.01116 + 42 10D+1 -0.00229 0.00000 0.00000 0.00610 0.00000 + 43 10D-1 -0.00116 0.00000 0.00000 0.00343 0.00000 + 44 10D+2 0.00000 0.02289 -0.02778 0.00000 0.00966 + 45 10D-2 0.00000 -0.00319 0.00439 0.00000 -0.00085 + 46 11D 0 0.00000 -0.00352 -0.00218 0.00000 -0.00284 + 47 11D+1 -0.00116 0.00000 0.00000 0.00217 0.00000 + 48 11D-1 -0.00032 0.00000 0.00000 0.00058 0.00000 + 49 11D+2 0.00000 0.00458 0.00986 0.00000 0.00502 + 50 11D-2 0.00000 0.00210 0.00291 0.00000 0.00195 + 51 3 H 1S 0.00000 0.17085 -0.02195 0.00000 0.10407 + 52 2S 0.00000 0.06776 -0.04644 0.00000 0.03351 + 53 3S 0.00000 0.01136 -0.00982 0.00000 0.00541 + 54 4PX 0.00000 -0.01232 0.00140 0.00000 -0.00735 + 55 4PY 0.00000 0.00300 0.00418 0.00000 0.00262 + 56 4PZ -0.00457 0.00000 0.00000 0.01076 0.00000 + 57 5PX 0.00000 0.00030 0.01557 0.00000 0.00349 + 58 5PY 0.00000 -0.00135 -0.00285 0.00000 -0.00170 + 59 5PZ -0.00497 0.00000 0.00000 0.01165 0.00000 + 60 4 H 1S 0.00000 0.01268 -0.01601 0.00000 0.00409 + 61 2S 0.00000 0.05040 0.00414 0.00000 0.03133 + 62 3S 0.00000 0.00443 0.01481 0.00000 0.00541 + 63 4PX 0.00000 0.00019 -0.00011 0.00000 0.00033 + 64 4PY 0.00000 -0.00032 -0.00352 0.00000 -0.00070 + 65 4PZ 0.00011 0.00000 0.00000 -0.00033 0.00000 + 66 5PX 0.00000 0.01234 0.00295 0.00000 0.00836 + 67 5PY 0.00000 -0.00786 0.00713 0.00000 -0.00389 + 68 5PZ -0.00150 0.00000 0.00000 0.00339 0.00000 + 69 5 H 1S 0.01067 -0.00587 -0.02366 -0.02607 -0.00083 + 70 2S 0.02893 -0.02144 -0.00459 -0.06818 -0.01137 + 71 3S 0.00425 -0.00550 -0.00046 -0.00974 -0.00354 + 72 4PX 0.00006 -0.00027 0.00055 -0.00010 -0.00023 + 73 4PY -0.00029 0.00053 -0.00342 0.00066 -0.00041 + 74 4PZ 0.00012 0.00010 0.00130 -0.00027 -0.00036 + 75 5PX -0.00190 0.00275 -0.00282 0.00461 0.00083 + 76 5PY -0.00336 0.00485 0.00609 0.00744 0.00399 + 77 5PZ -0.00462 0.00319 0.00045 0.01099 0.00163 + 78 6 H 1S -0.01067 -0.00587 -0.02366 0.02607 -0.00083 + 79 2S -0.02893 -0.02144 -0.00459 0.06818 -0.01137 + 80 3S -0.00425 -0.00550 -0.00046 0.00974 -0.00354 + 81 4PX -0.00006 -0.00027 0.00055 0.00010 -0.00023 + 82 4PY 0.00029 0.00053 -0.00342 -0.00066 -0.00041 + 83 4PZ 0.00012 -0.00010 -0.00130 -0.00027 0.00036 + 84 5PX 0.00190 0.00275 -0.00282 -0.00461 0.00083 + 85 5PY 0.00336 0.00485 0.00609 -0.00744 0.00399 + 86 5PZ -0.00462 -0.00319 -0.00045 0.01099 -0.00163 + 36 37 38 39 40 + 36 8PY 0.04822 + 37 8PZ 0.00000 0.26951 + 38 9PX 0.00479 0.00000 0.00064 + 39 9PY 0.00124 0.00000 -0.00018 0.00080 + 40 9PZ 0.00000 0.03563 0.00000 0.00000 0.00481 + 41 10D 0 -0.00629 0.00000 -0.00073 -0.00028 0.00000 + 42 10D+1 0.00000 0.00543 0.00000 0.00000 0.00071 + 43 10D-1 0.00000 0.00191 0.00000 0.00000 -0.00001 + 44 10D+2 -0.01083 0.00000 -0.00164 0.00136 0.00000 + 45 10D-2 0.00198 0.00000 0.00016 0.00019 0.00000 + 46 11D 0 -0.00147 0.00000 -0.00010 -0.00020 0.00000 + 47 11D+1 0.00000 0.00163 0.00000 0.00000 0.00014 + 48 11D-1 0.00000 0.00089 0.00000 0.00000 0.00020 + 49 11D+2 0.00426 0.00000 0.00057 0.00002 0.00000 + 50 11D-2 0.00138 0.00000 0.00016 0.00007 0.00000 + 51 3 H 1S -0.00294 0.00000 -0.00141 0.00633 0.00000 + 52 2S -0.01580 0.00000 -0.00268 0.00266 0.00000 + 53 3S -0.00321 0.00000 -0.00063 0.00073 0.00000 + 54 4PX 0.00039 0.00000 0.00007 -0.00037 0.00000 + 55 4PY 0.00214 0.00000 0.00022 0.00009 0.00000 + 56 4PZ 0.00000 0.00967 0.00000 0.00000 0.00127 + 57 5PX 0.00646 0.00000 0.00088 -0.00009 0.00000 + 58 5PY -0.00090 0.00000 -0.00016 -0.00006 0.00000 + 59 5PZ 0.00000 0.01068 0.00000 0.00000 0.00146 + 60 4 H 1S -0.01821 0.00000 0.00128 -0.00713 0.00000 + 61 2S 0.00114 0.00000 0.00116 -0.00193 0.00000 + 62 3S 0.00631 0.00000 0.00092 -0.00036 0.00000 + 63 4PX -0.00150 0.00000 0.00020 -0.00065 0.00000 + 64 4PY -0.00141 0.00000 -0.00024 0.00020 0.00000 + 65 4PZ 0.00000 -0.00091 0.00000 0.00000 -0.00025 + 66 5PX 0.00110 0.00000 0.00034 -0.00026 0.00000 + 67 5PY 0.00279 0.00000 0.00041 -0.00038 0.00000 + 68 5PZ 0.00000 0.00322 0.00000 0.00000 0.00046 + 69 5 H 1S -0.02243 -0.03780 -0.00058 -0.00135 -0.00816 + 70 2S -0.00691 -0.07139 -0.00018 -0.00043 -0.01165 + 71 3S -0.00074 -0.00999 0.00000 -0.00027 -0.00159 + 72 4PX 0.00092 0.00050 -0.00006 0.00026 0.00020 + 73 4PY -0.00122 0.00101 -0.00021 0.00010 0.00023 + 74 4PZ 0.00179 0.00027 -0.00002 0.00020 0.00015 + 75 5PX -0.00058 0.00481 -0.00017 0.00009 0.00078 + 76 5PY 0.00304 0.00681 0.00034 0.00008 0.00092 + 77 5PZ 0.00111 0.01156 -0.00001 0.00014 0.00190 + 78 6 H 1S -0.02243 0.03780 -0.00058 -0.00135 0.00816 + 79 2S -0.00691 0.07139 -0.00018 -0.00043 0.01165 + 80 3S -0.00074 0.00999 0.00000 -0.00027 0.00159 + 81 4PX 0.00092 -0.00050 -0.00006 0.00026 -0.00020 + 82 4PY -0.00122 -0.00101 -0.00021 0.00010 -0.00023 + 83 4PZ -0.00179 0.00027 0.00002 -0.00020 0.00015 + 84 5PX -0.00058 -0.00481 -0.00017 0.00009 -0.00078 + 85 5PY 0.00304 -0.00681 0.00034 0.00008 -0.00092 + 86 5PZ -0.00111 0.01156 0.00001 -0.00014 0.00190 + 41 42 43 44 45 + 41 10D 0 0.00176 + 42 10D+1 0.00000 0.00011 + 43 10D-1 0.00000 0.00007 0.00069 + 44 10D+2 0.00026 0.00000 0.00000 0.00761 + 45 10D-2 0.00009 0.00000 0.00000 -0.00124 0.00096 + 46 11D 0 0.00026 0.00000 0.00000 -0.00015 -0.00002 + 47 11D+1 0.00000 0.00004 0.00020 0.00000 0.00000 + 48 11D-1 0.00000 0.00001 -0.00021 0.00000 0.00000 + 49 11D+2 -0.00089 0.00000 0.00000 -0.00109 0.00031 + 50 11D-2 -0.00030 0.00000 0.00000 -0.00021 0.00011 + 51 3 H 1S -0.01101 0.00000 0.00000 0.02619 -0.00502 + 52 2S -0.00153 0.00000 0.00000 0.01735 -0.00531 + 53 3S -0.00004 0.00000 0.00000 0.00324 -0.00054 + 54 4PX 0.00094 0.00000 0.00000 -0.00183 0.00040 + 55 4PY -0.00044 0.00000 0.00000 -0.00024 0.00001 + 56 4PZ 0.00000 0.00020 0.00008 0.00000 0.00000 + 57 5PX -0.00103 0.00000 0.00000 -0.00271 0.00102 + 58 5PY 0.00030 0.00000 0.00000 0.00046 -0.00047 + 59 5PZ 0.00000 0.00021 -0.00004 0.00000 0.00000 + 60 4 H 1S -0.00256 0.00000 0.00000 0.00343 -0.01131 + 61 2S -0.00452 0.00000 0.00000 0.00653 -0.00807 + 62 3S -0.00134 0.00000 0.00000 -0.00183 -0.00018 + 63 4PX -0.00025 0.00000 0.00000 -0.00020 -0.00057 + 64 4PY 0.00031 0.00000 0.00000 0.00051 0.00020 + 65 4PZ 0.00000 0.00000 0.00035 0.00000 0.00000 + 66 5PX -0.00115 0.00000 0.00000 0.00116 -0.00132 + 67 5PY 0.00003 0.00000 0.00000 -0.00219 0.00040 + 68 5PZ 0.00000 0.00006 -0.00007 0.00000 0.00000 + 69 5 H 1S 0.00126 -0.00036 0.00803 -0.00067 0.00439 + 70 2S 0.00175 -0.00116 0.00529 -0.00368 0.00391 + 71 3S 0.00036 -0.00017 0.00064 -0.00073 0.00015 + 72 4PX 0.00009 -0.00001 -0.00034 0.00000 0.00021 + 73 4PY 0.00020 0.00001 -0.00023 0.00071 -0.00022 + 74 4PZ 0.00000 -0.00001 -0.00029 0.00016 -0.00033 + 75 5PX 0.00000 0.00008 -0.00034 0.00104 -0.00064 + 76 5PY -0.00075 0.00013 -0.00002 -0.00028 -0.00010 + 77 5PZ -0.00021 0.00019 -0.00088 0.00062 -0.00054 + 78 6 H 1S 0.00126 0.00036 -0.00803 -0.00067 0.00439 + 79 2S 0.00175 0.00116 -0.00529 -0.00368 0.00391 + 80 3S 0.00036 0.00017 -0.00064 -0.00073 0.00015 + 81 4PX 0.00009 0.00001 0.00034 0.00000 0.00021 + 82 4PY 0.00020 -0.00001 0.00023 0.00071 -0.00022 + 83 4PZ 0.00000 -0.00001 -0.00029 -0.00016 0.00033 + 84 5PX 0.00000 -0.00008 0.00034 0.00104 -0.00064 + 85 5PY -0.00075 -0.00013 0.00002 -0.00028 -0.00010 + 86 5PZ 0.00021 0.00019 -0.00088 -0.00062 0.00054 + 46 47 48 49 50 + 46 11D 0 0.00015 + 47 11D+1 0.00000 0.00006 + 48 11D-1 0.00000 -0.00005 0.00007 + 49 11D+2 -0.00016 0.00000 0.00000 0.00071 + 50 11D-2 -0.00006 0.00000 0.00000 0.00021 0.00007 + 51 3 H 1S -0.00153 0.00000 0.00000 0.00156 0.00111 + 52 2S -0.00073 0.00000 0.00000 -0.00203 -0.00038 + 53 3S -0.00013 0.00000 0.00000 -0.00042 -0.00007 + 54 4PX 0.00003 0.00000 0.00000 -0.00012 -0.00008 + 55 4PY -0.00007 0.00000 0.00000 0.00023 0.00008 + 56 4PZ 0.00000 0.00006 0.00003 0.00000 0.00000 + 57 5PX -0.00009 0.00000 0.00000 0.00102 0.00030 + 58 5PY 0.00001 0.00000 0.00000 -0.00034 -0.00011 + 59 5PZ 0.00000 0.00003 0.00007 0.00000 0.00000 + 60 4 H 1S 0.00018 0.00000 0.00000 -0.00036 -0.00073 + 61 2S -0.00087 0.00000 0.00000 0.00036 -0.00007 + 62 3S -0.00014 0.00000 0.00000 0.00082 0.00022 + 63 4PX 0.00003 0.00000 0.00000 0.00019 0.00000 + 64 4PY 0.00001 0.00000 0.00000 -0.00015 -0.00003 + 65 4PZ 0.00000 0.00009 -0.00012 0.00000 0.00000 + 66 5PX -0.00023 0.00000 0.00000 0.00033 0.00007 + 67 5PY 0.00010 0.00000 0.00000 0.00021 0.00003 + 68 5PZ 0.00000 -0.00001 0.00004 0.00000 0.00000 + 69 5 H 1S 0.00028 0.00205 -0.00275 0.00235 0.00055 + 70 2S 0.00036 0.00116 -0.00207 0.00100 0.00025 + 71 3S 0.00009 0.00014 -0.00026 -0.00006 -0.00004 + 72 4PX -0.00001 -0.00009 0.00011 -0.00008 0.00000 + 73 4PY 0.00000 -0.00006 0.00008 -0.00024 -0.00007 + 74 4PZ -0.00002 -0.00008 0.00009 -0.00028 -0.00006 + 75 5PX -0.00003 -0.00008 0.00014 -0.00032 -0.00009 + 76 5PY -0.00007 0.00002 0.00004 0.00032 0.00011 + 77 5PZ -0.00006 -0.00020 0.00034 -0.00019 -0.00004 + 78 6 H 1S 0.00028 -0.00205 0.00275 0.00235 0.00055 + 79 2S 0.00036 -0.00116 0.00207 0.00100 0.00025 + 80 3S 0.00009 -0.00014 0.00026 -0.00006 -0.00004 + 81 4PX -0.00001 0.00009 -0.00011 -0.00008 0.00000 + 82 4PY 0.00000 0.00006 -0.00008 -0.00024 -0.00007 + 83 4PZ 0.00002 -0.00008 0.00009 0.00028 0.00006 + 84 5PX -0.00003 0.00008 -0.00014 -0.00032 -0.00009 + 85 5PY -0.00007 -0.00002 -0.00004 0.00032 0.00011 + 86 5PZ 0.00006 -0.00020 0.00034 0.00019 0.00004 + 51 52 53 54 55 + 51 3 H 1S 0.17966 + 52 2S 0.06970 0.05175 + 53 3S 0.01170 0.00788 0.00146 + 54 4PX -0.01483 -0.00471 -0.00078 0.00136 + 55 4PY 0.00207 0.00004 -0.00004 -0.00018 0.00013 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00186 -0.00783 -0.00118 -0.00005 0.00029 + 58 5PY -0.00112 0.00247 0.00026 0.00017 -0.00006 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.02277 0.04278 0.00070 -0.00170 -0.00009 + 61 2S 0.04580 0.04375 0.00322 -0.00304 0.00080 + 62 3S 0.00206 -0.00146 -0.00069 -0.00026 0.00036 + 63 4PX 0.00072 0.00127 -0.00023 -0.00007 -0.00001 + 64 4PY -0.00022 0.00002 0.00020 0.00006 -0.00008 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.01022 0.00777 0.00057 -0.00067 0.00021 + 67 5PY -0.00759 -0.00543 -0.00094 0.00046 0.00005 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104 + 70 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060 + 71 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009 + 72 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002 + 73 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005 + 74 4PZ 0.00043 0.00180 0.00024 -0.00004 0.00007 + 75 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001 + 76 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021 + 77 5PZ 0.00330 0.00340 0.00040 -0.00024 0.00008 + 78 6 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104 + 79 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060 + 80 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009 + 81 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002 + 82 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005 + 83 4PZ -0.00043 -0.00180 -0.00024 0.00004 -0.00007 + 84 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001 + 85 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021 + 86 5PZ -0.00330 -0.00340 -0.00040 0.00024 -0.00008 + 56 57 58 59 60 + 56 4PZ 0.00035 + 57 5PX 0.00000 0.00228 + 58 5PY 0.00000 -0.00083 0.00042 + 59 5PZ 0.00038 0.00000 0.00000 0.00044 + 60 4 H 1S 0.00000 -0.00827 0.00458 0.00000 0.19134 + 61 2S 0.00000 -0.00614 0.00349 0.00000 0.11762 + 62 3S 0.00000 0.00102 -0.00013 0.00000 0.00749 + 63 4PX 0.00000 -0.00014 0.00009 0.00000 0.01314 + 64 4PY 0.00000 -0.00012 -0.00006 0.00000 -0.00399 + 65 4PZ -0.00003 0.00000 0.00000 -0.00010 0.00000 + 66 5PX 0.00000 -0.00078 0.00046 0.00000 0.02075 + 67 5PY 0.00000 0.00080 -0.00015 0.00000 -0.00279 + 68 5PZ 0.00011 0.00000 0.00000 0.00014 0.00000 + 69 5 H 1S -0.00123 0.00511 -0.00419 -0.00291 -0.01652 + 70 2S -0.00248 0.00380 -0.00245 -0.00382 -0.03435 + 71 3S -0.00035 0.00008 -0.00002 -0.00052 -0.00015 + 72 4PX 0.00001 0.00005 -0.00001 0.00008 -0.00531 + 73 4PY 0.00003 -0.00050 0.00018 0.00008 0.00091 + 74 4PZ 0.00001 -0.00050 0.00038 0.00006 -0.00017 + 75 5PX 0.00017 -0.00088 0.00043 0.00026 0.00541 + 76 5PY 0.00024 0.00043 -0.00008 0.00028 0.00097 + 77 5PZ 0.00040 -0.00060 0.00038 0.00062 0.00390 + 78 6 H 1S 0.00123 0.00511 -0.00419 0.00291 -0.01652 + 79 2S 0.00248 0.00380 -0.00245 0.00382 -0.03435 + 80 3S 0.00035 0.00008 -0.00002 0.00052 -0.00015 + 81 4PX -0.00001 0.00005 -0.00001 -0.00008 -0.00531 + 82 4PY -0.00003 -0.00050 0.00018 -0.00008 0.00091 + 83 4PZ 0.00001 0.00050 -0.00038 0.00006 0.00017 + 84 5PX -0.00017 -0.00088 0.00043 -0.00026 0.00541 + 85 5PY -0.00024 0.00043 -0.00008 -0.00028 0.00097 + 86 5PZ 0.00040 0.00060 -0.00038 0.00062 -0.00390 + 61 62 63 64 65 + 61 2S 0.08645 + 62 3S 0.00568 0.00159 + 63 4PX 0.00705 0.00064 0.00111 + 64 4PY -0.00268 -0.00047 -0.00027 0.00018 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019 + 66 5PX 0.01560 0.00122 0.00136 -0.00049 0.00000 + 67 5PY -0.00322 0.00040 -0.00011 -0.00012 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 69 5 H 1S -0.02973 -0.00180 0.00273 0.00149 0.00446 + 70 2S -0.03320 -0.00174 -0.00052 0.00112 0.00327 + 71 3S -0.00150 -0.00009 0.00007 0.00001 0.00040 + 72 4PX -0.00273 -0.00023 -0.00048 0.00009 -0.00018 + 73 4PY 0.00103 -0.00026 -0.00007 0.00004 -0.00013 + 74 4PZ 0.00165 0.00001 -0.00038 -0.00008 -0.00016 + 75 5PX 0.00495 -0.00002 0.00008 -0.00009 -0.00021 + 76 5PY 0.00189 0.00061 0.00004 -0.00017 -0.00006 + 77 5PZ 0.00435 0.00017 -0.00004 -0.00014 -0.00054 + 78 6 H 1S -0.02973 -0.00180 0.00273 0.00149 -0.00446 + 79 2S -0.03320 -0.00174 -0.00052 0.00112 -0.00327 + 80 3S -0.00150 -0.00009 0.00007 0.00001 -0.00040 + 81 4PX -0.00273 -0.00023 -0.00048 0.00009 0.00018 + 82 4PY 0.00103 -0.00026 -0.00007 0.00004 0.00013 + 83 4PZ -0.00165 -0.00001 0.00038 0.00008 -0.00016 + 84 5PX 0.00495 -0.00002 0.00008 -0.00009 0.00021 + 85 5PY 0.00189 0.00061 0.00004 -0.00017 0.00006 + 86 5PZ -0.00435 -0.00017 0.00004 0.00014 -0.00054 + 66 67 68 69 70 + 66 5PX 0.00296 + 67 5PY -0.00064 0.00071 + 68 5PZ 0.00000 0.00000 0.00005 + 69 5 H 1S -0.00319 -0.00057 -0.00164 0.19262 + 70 2S -0.00516 0.00102 -0.00168 0.12169 0.09325 + 71 3S -0.00032 0.00022 -0.00022 0.01156 0.00989 + 72 4PX -0.00054 0.00007 0.00005 -0.00608 -0.00314 + 73 4PY 0.00010 -0.00019 0.00005 -0.00481 -0.00338 + 74 4PZ 0.00008 0.00004 0.00005 -0.01149 -0.00608 + 75 5PX 0.00074 -0.00030 0.00011 -0.01082 -0.00806 + 76 5PY 0.00042 0.00009 0.00009 -0.00398 -0.00375 + 77 5PZ 0.00065 -0.00016 0.00028 -0.01990 -0.01503 + 78 6 H 1S -0.00319 -0.00057 0.00164 -0.02096 -0.04014 + 79 2S -0.00516 0.00102 0.00168 -0.04014 -0.04363 + 80 3S -0.00032 0.00022 0.00022 -0.00862 -0.00755 + 81 4PX -0.00054 0.00007 -0.00005 0.00242 0.00297 + 82 4PY 0.00010 -0.00019 -0.00005 0.00138 0.00129 + 83 4PZ -0.00008 -0.00004 0.00005 0.00417 0.00088 + 84 5PX 0.00074 -0.00030 -0.00011 -0.00020 0.00097 + 85 5PY 0.00042 0.00009 -0.00009 -0.00051 0.00094 + 86 5PZ -0.00065 0.00016 0.00028 -0.00691 -0.00756 + 71 72 73 74 75 + 71 3S 0.00129 + 72 4PX -0.00041 0.00038 + 73 4PY -0.00034 0.00016 0.00021 + 74 4PZ -0.00045 0.00037 0.00028 0.00086 + 75 5PX -0.00074 0.00020 0.00037 0.00065 0.00088 + 76 5PY -0.00048 0.00005 -0.00002 0.00019 0.00023 + 77 5PZ -0.00162 0.00057 0.00056 0.00100 0.00129 + 78 6 H 1S -0.00862 0.00242 0.00138 -0.00417 -0.00020 + 79 2S -0.00755 0.00297 0.00129 -0.00088 0.00097 + 80 3S -0.00094 0.00034 0.00024 0.00019 0.00041 + 81 4PX 0.00034 0.00004 -0.00009 0.00007 -0.00020 + 82 4PY 0.00024 -0.00009 0.00003 0.00007 0.00007 + 83 4PZ -0.00019 -0.00007 -0.00007 -0.00061 -0.00031 + 84 5PX 0.00041 -0.00020 0.00007 0.00031 0.00028 + 85 5PY 0.00016 -0.00004 -0.00012 0.00012 -0.00009 + 86 5PZ -0.00125 0.00044 0.00021 -0.00014 0.00020 + 76 77 78 79 80 + 76 5PY 0.00056 + 77 5PZ 0.00058 0.00244 + 78 6 H 1S -0.00051 0.00691 0.19262 + 79 2S 0.00094 0.00756 0.12169 0.09325 + 80 3S 0.00016 0.00125 0.01156 0.00989 0.00129 + 81 4PX -0.00004 -0.00044 -0.00608 -0.00314 -0.00041 + 82 4PY -0.00012 -0.00021 -0.00481 -0.00338 -0.00034 + 83 4PZ -0.00012 -0.00014 0.01149 0.00608 0.00045 + 84 5PX -0.00009 -0.00020 -0.01082 -0.00806 -0.00074 + 85 5PY 0.00020 -0.00019 -0.00398 -0.00375 -0.00048 + 86 5PZ 0.00019 0.00129 0.01990 0.01503 0.00162 + 81 82 83 84 85 + 81 4PX 0.00038 + 82 4PY 0.00016 0.00021 + 83 4PZ -0.00037 -0.00028 0.00086 + 84 5PX 0.00020 0.00037 -0.00065 0.00088 + 85 5PY 0.00005 -0.00002 -0.00019 0.00023 0.00056 + 86 5PZ -0.00057 -0.00056 0.00100 -0.00129 -0.00058 + 86 + 86 5PZ 0.00244 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06054 + 2 2S -0.02051 0.28364 + 3 3S -0.02469 0.12526 0.11884 + 4 4S -0.00215 0.00702 0.00313 0.00358 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38367 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.06843 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00023 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 0.00004 0.00000 + 25 2S 0.00000 -0.00002 -0.00003 -0.00126 0.00000 + 26 3S -0.00002 0.00000 0.00086 0.00422 0.00000 + 27 4S 0.00083 -0.00874 -0.01979 0.00829 0.00000 + 28 5S 0.00113 -0.00904 -0.01388 -0.00168 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 -0.00024 -0.00169 0.00008 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00022 + 33 7PY -0.00045 0.01237 0.03438 -0.00197 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00131 + 36 8PY 0.00049 0.00236 0.02971 -0.00417 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 39 9PY 0.00047 -0.00391 -0.00375 -0.00072 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.00006 0.00099 0.00095 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 -0.00024 0.00403 0.00382 -0.00005 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00243 + 46 11D 0 0.00007 -0.00004 0.00014 -0.00002 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00100 -0.00516 -0.00412 0.00004 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00065 + 51 3 H 1S 0.00000 -0.00011 -0.00136 0.00164 -0.00022 + 52 2S 0.00040 -0.00496 -0.01226 0.00237 -0.00476 + 53 3S 0.00022 -0.00250 -0.00467 0.00027 -0.00010 + 54 4PX 0.00000 0.00000 -0.00001 0.00004 -0.00001 + 55 4PY 0.00000 0.00001 0.00015 -0.00002 -0.00001 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00019 -0.00203 -0.00358 0.00018 -0.00048 + 58 5PY 0.00010 -0.00132 -0.00157 0.00000 -0.00146 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.00368 0.04869 0.02963 0.00815 0.12546 + 61 2S -0.00092 0.02357 0.01985 0.00780 0.04592 + 62 3S -0.00034 0.00463 0.00907 0.00002 0.00043 + 63 4PX -0.00096 0.00753 0.00219 0.00012 0.00615 + 64 4PY -0.00006 0.00045 0.00028 0.00000 0.00141 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00039 0.00809 0.00475 0.00050 -0.00117 + 67 5PY 0.00016 -0.00056 -0.00103 0.00005 0.00026 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00379 0.05090 0.02348 0.00331 0.02683 + 70 2S -0.00101 0.02477 0.01368 0.00028 0.01055 + 71 3S -0.00001 0.00091 0.00074 0.00008 0.00003 + 72 4PX -0.00020 0.00159 0.00042 0.00003 0.00057 + 73 4PY -0.00011 0.00088 0.00041 0.00000 0.00043 + 74 4PZ -0.00068 0.00536 0.00128 0.00005 0.00264 + 75 5PX -0.00017 0.00241 0.00148 -0.00002 -0.00426 + 76 5PY 0.00017 -0.00033 -0.00097 0.00002 0.00019 + 77 5PZ -0.00018 0.00488 0.00200 0.00006 0.00171 + 78 6 H 1S -0.00379 0.05090 0.02348 0.00331 0.02683 + 79 2S -0.00101 0.02477 0.01368 0.00028 0.01055 + 80 3S -0.00001 0.00091 0.00074 0.00008 0.00003 + 81 4PX -0.00020 0.00159 0.00042 0.00003 0.00057 + 82 4PY -0.00011 0.00088 0.00041 0.00000 0.00043 + 83 4PZ -0.00068 0.00536 0.00128 0.00005 0.00264 + 84 5PX -0.00017 0.00241 0.00148 -0.00002 -0.00426 + 85 5PY 0.00017 -0.00033 -0.00097 0.00002 0.00019 + 86 5PZ -0.00018 0.00488 0.00200 0.00006 0.00171 + 6 7 8 9 10 + 6 5PY 0.30751 + 7 5PZ 0.00000 0.38561 + 8 6PX 0.00000 0.00000 0.04569 + 9 6PY 0.12423 0.00000 0.00000 0.21616 + 10 6PZ 0.00000 0.06478 0.00000 0.00000 0.04046 + 11 7PX 0.00000 0.00000 0.00075 0.00000 0.00000 + 12 7PY 0.00326 0.00000 0.00000 0.01493 0.00000 + 13 7PZ 0.00000 -0.00148 0.00000 0.00000 -0.00199 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00001 0.00000 0.00000 -0.00005 0.00000 + 25 2S -0.00036 0.00000 0.00000 0.00258 0.00000 + 26 3S 0.00858 0.00000 0.00000 0.00681 0.00000 + 27 4S -0.00049 0.00000 0.00000 -0.03896 0.00000 + 28 5S -0.00129 0.00000 0.00000 -0.00920 0.00000 + 29 6PX 0.00000 0.00000 -0.00025 0.00000 0.00000 + 30 6PY -0.00163 0.00000 0.00000 -0.00540 0.00000 + 31 6PZ 0.00000 0.00001 0.00000 0.00000 -0.00024 + 32 7PX 0.00000 0.00000 0.00461 0.00000 0.00000 + 33 7PY 0.05801 0.00000 0.00000 0.08365 0.00000 + 34 7PZ 0.00000 -0.00062 0.00000 0.00000 0.00487 + 35 8PX 0.00000 0.00000 0.01016 0.00000 0.00000 + 36 8PY 0.03362 0.00000 0.00000 0.04069 0.00000 + 37 8PZ 0.00000 -0.00703 0.00000 0.00000 0.00578 + 38 9PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00022 0.00000 + 40 9PZ 0.00000 -0.00153 0.00000 0.00000 -0.00040 + 41 10D 0 0.00223 0.00000 0.00000 0.00082 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00219 0.00000 0.00000 0.00147 + 44 10D+2 0.00957 0.00000 0.00000 0.00315 0.00000 + 45 10D-2 0.00000 0.00000 0.00156 0.00000 0.00000 + 46 11D 0 0.00009 0.00000 0.00000 -0.00006 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 -0.00197 0.00000 0.00000 -0.00124 + 49 11D+2 -0.00134 0.00000 0.00000 0.00072 0.00000 + 50 11D-2 0.00000 0.00000 0.00066 0.00000 0.00000 + 51 3 H 1S -0.00034 0.00000 0.00141 -0.00408 0.00000 + 52 2S -0.00593 0.00000 -0.00514 -0.02467 0.00000 + 53 3S -0.00060 0.00000 0.00000 -0.00292 0.00000 + 54 4PX 0.00000 0.00000 0.00002 -0.00001 0.00000 + 55 4PY 0.00007 0.00000 0.00002 0.00059 0.00000 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 57 5PX -0.00244 0.00000 0.00012 -0.00758 0.00000 + 58 5PY -0.00034 0.00000 -0.00157 -0.00124 0.00000 + 59 5PZ 0.00000 -0.00029 0.00000 0.00000 -0.00016 + 60 4 H 1S 0.00927 0.00000 0.05828 0.00408 0.00000 + 61 2S 0.00160 0.00000 0.03501 0.00042 0.00000 + 62 3S -0.00019 0.00000 0.00049 -0.00092 0.00000 + 63 4PX 0.00127 0.00000 -0.00002 -0.00001 0.00000 + 64 4PY 0.00094 0.00000 0.00022 0.00145 0.00000 + 65 4PZ 0.00000 0.00267 0.00000 0.00000 0.00111 + 66 5PX 0.00036 0.00000 -0.00318 -0.00030 0.00000 + 67 5PY -0.00418 0.00000 0.00001 -0.00817 0.00000 + 68 5PZ 0.00000 -0.00120 0.00000 0.00000 -0.00065 + 69 5 H 1S 0.01540 0.09230 0.01334 0.00611 0.04088 + 70 2S 0.00213 0.03584 0.00851 0.00060 0.02595 + 71 3S 0.00001 0.00072 -0.00001 0.00002 0.00089 + 72 4PX 0.00046 0.00265 0.00040 0.00003 0.00041 + 73 4PY 0.00058 0.00157 0.00007 0.00136 0.00024 + 74 4PZ 0.00174 0.00205 0.00047 0.00013 -0.00026 + 75 5PX -0.00010 0.00148 -0.00355 -0.00036 0.00064 + 76 5PY -0.00304 0.00031 0.00004 -0.00637 0.00005 + 77 5PZ 0.00040 -0.00370 0.00082 -0.00001 -0.00420 + 78 6 H 1S 0.01540 0.09230 0.01334 0.00611 0.04088 + 79 2S 0.00213 0.03584 0.00851 0.00060 0.02595 + 80 3S 0.00001 0.00072 -0.00001 0.00002 0.00089 + 81 4PX 0.00046 0.00265 0.00040 0.00003 0.00041 + 82 4PY 0.00058 0.00157 0.00007 0.00136 0.00024 + 83 4PZ 0.00174 0.00205 0.00047 0.00013 -0.00026 + 84 5PX -0.00010 0.00148 -0.00355 -0.00036 0.00064 + 85 5PY -0.00304 0.00031 0.00004 -0.00637 0.00005 + 86 5PZ 0.00040 -0.00370 0.00082 -0.00001 -0.00420 + 11 12 13 14 15 + 11 7PX 0.00054 + 12 7PY 0.00000 0.00396 + 13 7PZ 0.00000 0.00000 0.00028 + 14 8D 0 0.00000 0.00000 0.00000 0.00170 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00101 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00041 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00001 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.00017 0.00000 -0.00006 0.00000 + 26 3S 0.00000 0.00129 0.00000 0.00064 0.00000 + 27 4S 0.00000 -0.00425 0.00000 -0.00001 0.00000 + 28 5S 0.00000 -0.00325 0.00000 -0.00005 0.00000 + 29 6PX -0.00005 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 0.00001 0.00000 -0.00011 0.00000 + 31 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 32 7PX 0.00098 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00000 -0.00046 0.00000 0.00187 0.00000 + 34 7PZ 0.00000 0.00000 -0.00051 0.00000 0.00000 + 35 8PX 0.00313 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00000 -0.00133 0.00000 0.00021 0.00000 + 37 8PZ 0.00000 0.00000 -0.00109 0.00000 0.00000 + 38 9PX 0.00055 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 0.00053 0.00000 0.00001 0.00000 + 40 9PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 41 10D 0 0.00000 -0.00004 0.00000 0.00013 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 44 10D+2 0.00000 -0.00016 0.00000 0.00015 0.00000 + 45 10D-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 48 11D-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 49 11D+2 0.00000 0.00027 0.00000 0.00002 0.00000 + 50 11D-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00079 -0.00102 0.00000 0.00004 0.00000 + 52 2S -0.00047 -0.00439 0.00000 0.00004 0.00000 + 53 3S -0.00011 -0.00106 0.00000 0.00000 0.00000 + 54 4PX -0.00001 0.00000 0.00000 0.00001 0.00000 + 55 4PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 56 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 57 5PX 0.00024 -0.00057 0.00000 -0.00001 0.00000 + 58 5PY -0.00008 0.00002 0.00000 0.00002 0.00000 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 60 4 H 1S -0.00009 -0.00089 0.00000 0.00275 0.00000 + 61 2S -0.00062 -0.00086 0.00000 0.00041 0.00000 + 62 3S -0.00034 -0.00029 0.00000 0.00000 0.00000 + 63 4PX 0.00002 -0.00002 0.00000 0.00006 0.00000 + 64 4PY 0.00000 0.00010 0.00000 0.00002 0.00000 + 65 4PZ 0.00000 0.00000 -0.00003 0.00000 -0.00026 + 66 5PX 0.00024 -0.00007 0.00000 -0.00012 0.00000 + 67 5PY 0.00001 -0.00074 0.00000 0.00001 0.00000 + 68 5PZ 0.00000 0.00000 0.00003 0.00000 0.00005 + 69 5 H 1S 0.00014 -0.00020 -0.00138 0.00231 0.00372 + 70 2S 0.00005 -0.00005 -0.00160 0.00027 0.00056 + 71 3S -0.00002 -0.00002 -0.00014 0.00000 0.00000 + 72 4PX -0.00001 0.00000 0.00000 -0.00004 -0.00010 + 73 4PY 0.00000 0.00008 0.00000 -0.00001 0.00007 + 74 4PZ 0.00000 -0.00001 0.00002 -0.00011 0.00008 + 75 5PX -0.00014 -0.00002 -0.00002 0.00006 -0.00011 + 76 5PY -0.00001 -0.00057 0.00000 0.00006 0.00001 + 77 5PZ 0.00000 -0.00001 0.00034 -0.00015 -0.00007 + 78 6 H 1S 0.00014 -0.00020 -0.00138 0.00231 0.00372 + 79 2S 0.00005 -0.00005 -0.00160 0.00027 0.00056 + 80 3S -0.00002 -0.00002 -0.00014 0.00000 0.00000 + 81 4PX -0.00001 0.00000 0.00000 -0.00004 -0.00010 + 82 4PY 0.00000 0.00008 0.00000 -0.00001 0.00007 + 83 4PZ 0.00000 -0.00001 0.00002 -0.00011 0.00008 + 84 5PX -0.00014 -0.00002 -0.00002 0.00006 -0.00011 + 85 5PY -0.00001 -0.00057 0.00000 0.00006 0.00001 + 86 5PZ 0.00000 -0.00001 0.00034 -0.00015 -0.00007 + 16 17 18 19 20 + 16 8D-1 0.00156 + 17 8D+2 0.00000 0.00264 + 18 8D-2 0.00000 0.00000 0.00055 + 19 9D 0 0.00000 0.00000 0.00000 0.00280 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00074 + 21 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00035 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00008 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00001 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.00022 0.00000 0.00015 0.00000 + 26 3S 0.00000 0.00220 0.00000 0.00034 0.00000 + 27 4S 0.00000 0.00121 0.00000 -0.00067 0.00000 + 28 5S 0.00000 0.00001 0.00000 -0.00003 0.00000 + 29 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 30 6PY 0.00000 -0.00030 0.00000 -0.00020 0.00000 + 31 6PZ -0.00008 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00126 0.00000 0.00000 + 33 7PY 0.00000 0.00532 0.00000 0.00177 0.00000 + 34 7PZ 0.00298 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00123 0.00000 0.00000 + 36 8PY 0.00000 0.00059 0.00000 -0.00038 0.00000 + 37 8PZ 0.00417 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 40 9PZ 0.00015 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00013 0.00000 0.00015 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 43 10D-1 -0.00010 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00080 0.00000 -0.00033 0.00000 + 45 10D-2 0.00000 0.00000 -0.00017 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00006 + 48 11D-1 0.00006 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 -0.00003 0.00000 0.00039 0.00000 + 50 11D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 3 H 1S 0.00000 -0.00002 0.00022 -0.00095 0.00000 + 52 2S 0.00000 -0.00027 0.00036 -0.00225 0.00000 + 53 3S 0.00000 -0.00001 0.00001 -0.00007 0.00000 + 54 4PX 0.00000 0.00000 0.00001 -0.00002 0.00000 + 55 4PY 0.00000 0.00000 0.00001 0.00003 0.00000 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 57 5PX 0.00000 -0.00025 0.00001 -0.00021 0.00000 + 58 5PY 0.00000 0.00001 0.00002 -0.00012 0.00000 + 59 5PZ 0.00008 0.00000 0.00000 0.00000 0.00012 + 60 4 H 1S 0.00000 0.00485 0.00145 -0.00218 0.00000 + 61 2S 0.00000 0.00060 0.00029 -0.00099 0.00000 + 62 3S 0.00000 0.00000 0.00000 0.00002 0.00000 + 63 4PX 0.00000 0.00005 0.00006 -0.00001 0.00000 + 64 4PY 0.00000 -0.00005 -0.00007 0.00000 0.00000 + 65 4PZ 0.00005 0.00000 0.00000 0.00000 0.00017 + 66 5PX 0.00000 -0.00021 -0.00001 0.00022 0.00000 + 67 5PY 0.00000 0.00012 -0.00010 0.00008 0.00000 + 68 5PZ -0.00003 0.00000 0.00000 0.00000 -0.00014 + 69 5 H 1S 0.00236 0.00000 0.00049 -0.00226 -0.00294 + 70 2S 0.00050 -0.00001 0.00009 -0.00082 -0.00139 + 71 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 72 4PX 0.00006 -0.00007 0.00001 -0.00001 0.00011 + 73 4PY -0.00008 -0.00011 -0.00002 -0.00010 -0.00002 + 74 4PZ 0.00004 0.00000 0.00005 0.00029 0.00002 + 75 5PX 0.00002 0.00009 -0.00004 -0.00029 0.00027 + 76 5PY -0.00012 0.00007 -0.00003 0.00007 -0.00002 + 77 5PZ -0.00006 0.00000 0.00002 0.00053 0.00024 + 78 6 H 1S 0.00236 0.00000 0.00049 -0.00226 -0.00294 + 79 2S 0.00050 -0.00001 0.00009 -0.00082 -0.00139 + 80 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 81 4PX 0.00006 -0.00007 0.00001 -0.00001 0.00011 + 82 4PY -0.00008 -0.00011 -0.00002 -0.00010 -0.00002 + 83 4PZ 0.00004 0.00000 0.00005 0.00029 0.00002 + 84 5PX 0.00002 0.00009 -0.00004 -0.00029 0.00027 + 85 5PY -0.00012 0.00007 -0.00003 0.00007 -0.00002 + 86 5PZ -0.00006 0.00000 0.00002 0.00053 0.00024 + 21 22 23 24 25 + 21 9D-1 0.00194 + 22 9D+2 0.00000 0.00219 + 23 9D-2 0.00000 0.00000 0.00138 + 24 2 S 1S 0.00000 -0.00007 0.00000 2.16771 + 25 2S 0.00000 0.00224 0.00000 -0.16924 2.31989 + 26 3S 0.00000 -0.00254 0.00000 -0.00243 -0.03239 + 27 4S 0.00000 -0.00644 0.00000 0.00450 -0.12247 + 28 5S 0.00000 -0.00065 0.00000 0.00012 -0.00371 + 29 6PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 30 6PY 0.00000 -0.00031 0.00000 0.00000 0.00000 + 31 6PZ -0.00036 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 33 7PY 0.00000 0.00290 0.00000 0.00000 0.00000 + 34 7PZ 0.00582 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00364 0.00000 0.00000 + 36 8PY 0.00000 -0.00065 0.00000 0.00000 0.00000 + 37 8PZ 0.00699 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 39 9PY 0.00000 0.00011 0.00000 0.00000 0.00000 + 40 9PZ 0.00026 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 -0.00013 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00040 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00006 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00025 0.00000 0.00000 + 46 11D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00006 0.00000 0.00000 + 51 3 H 1S 0.00000 -0.00007 0.00236 0.00006 -0.00186 + 52 2S 0.00000 -0.00025 -0.00018 -0.00027 0.00853 + 53 3S 0.00000 -0.00003 0.00003 -0.00001 0.00043 + 54 4PX 0.00000 -0.00001 0.00005 0.00002 -0.00072 + 55 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 56 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -0.00041 0.00002 -0.00017 0.00512 + 58 5PY 0.00000 0.00001 -0.00019 -0.00001 0.00021 + 59 5PZ 0.00008 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.00461 -0.00293 0.00000 0.00000 + 61 2S 0.00000 -0.00176 -0.00094 -0.00004 0.00145 + 62 3S 0.00000 -0.00004 -0.00001 0.00000 -0.00010 + 63 4PX 0.00000 0.00027 0.00000 0.00000 0.00000 + 64 4PY 0.00000 -0.00012 0.00015 0.00000 0.00000 + 65 4PZ -0.00008 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00092 0.00009 -0.00001 0.00039 + 67 5PY 0.00000 0.00011 -0.00017 -0.00001 0.00043 + 68 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00340 0.00003 -0.00090 0.00000 0.00000 + 70 2S -0.00106 0.00003 -0.00029 0.00000 0.00011 + 71 3S -0.00001 0.00000 0.00000 0.00000 0.00008 + 72 4PX -0.00004 0.00008 -0.00003 0.00000 0.00000 + 73 4PY 0.00013 -0.00006 0.00002 0.00000 0.00000 + 74 4PZ 0.00003 0.00000 -0.00003 0.00000 0.00000 + 75 5PX -0.00003 0.00001 0.00013 0.00000 -0.00002 + 76 5PY -0.00008 0.00016 -0.00001 -0.00001 0.00021 + 77 5PZ 0.00019 0.00000 -0.00003 0.00000 0.00001 + 78 6 H 1S -0.00340 0.00003 -0.00090 0.00000 0.00000 + 79 2S -0.00106 0.00003 -0.00029 0.00000 0.00011 + 80 3S -0.00001 0.00000 0.00000 0.00000 0.00008 + 81 4PX -0.00004 0.00008 -0.00003 0.00000 0.00000 + 82 4PY 0.00013 -0.00006 0.00002 0.00000 0.00000 + 83 4PZ 0.00003 0.00000 -0.00003 0.00000 0.00000 + 84 5PX -0.00003 0.00001 0.00013 0.00000 -0.00002 + 85 5PY -0.00008 0.00016 -0.00001 -0.00001 0.00021 + 86 5PZ 0.00019 0.00000 -0.00003 0.00000 0.00001 + 26 27 28 29 30 + 26 3S 0.47633 + 27 4S 0.43779 0.65050 + 28 5S 0.01221 0.04727 0.01977 + 29 6PX 0.00000 0.00000 0.00000 2.06790 + 30 6PY 0.00000 0.00000 0.00000 0.00000 2.06426 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.05284 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.05122 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.01160 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.00788 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.01954 0.00204 -0.01027 -0.00540 -0.00009 + 52 2S -0.01463 -0.03842 -0.01221 -0.00163 -0.00016 + 53 3S -0.00166 -0.00313 -0.00025 -0.00005 -0.00001 + 54 4PX 0.00502 0.00269 -0.00016 -0.00074 -0.00001 + 55 4PY -0.00001 -0.00011 -0.00001 -0.00003 -0.00004 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00449 -0.00223 0.00007 0.00009 -0.00010 + 58 5PY -0.00035 -0.00038 -0.00003 0.00002 0.00012 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.00032 -0.00628 -0.01105 0.00000 0.00000 + 61 2S -0.00681 -0.03152 -0.02147 0.00024 -0.00003 + 62 3S 0.00004 -0.00488 -0.00413 0.00001 -0.00008 + 63 4PX -0.00001 -0.00016 -0.00014 0.00000 0.00000 + 64 4PY 0.00002 -0.00012 -0.00013 0.00000 0.00000 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00154 -0.00510 -0.00155 0.00000 -0.00003 + 67 5PY -0.00171 -0.00299 -0.00031 0.00010 0.00014 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00015 0.00070 0.00167 0.00000 0.00000 + 70 2S 0.00013 0.00637 0.00653 0.00004 0.00005 + 71 3S 0.00021 0.00142 0.00070 0.00001 0.00000 + 72 4PX 0.00000 -0.00003 -0.00002 0.00000 0.00000 + 73 4PY 0.00001 -0.00001 -0.00002 0.00000 0.00000 + 74 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 75 5PX 0.00009 0.00029 0.00012 -0.00001 -0.00001 + 76 5PY -0.00103 0.00042 0.00073 0.00002 0.00012 + 77 5PZ 0.00008 0.00060 0.00024 0.00001 0.00001 + 78 6 H 1S -0.00015 0.00070 0.00167 0.00000 0.00000 + 79 2S 0.00013 0.00637 0.00653 0.00004 0.00005 + 80 3S 0.00021 0.00142 0.00070 0.00001 0.00000 + 81 4PX 0.00000 -0.00003 -0.00002 0.00000 0.00000 + 82 4PY 0.00001 -0.00001 -0.00002 0.00000 0.00000 + 83 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 84 5PX 0.00009 0.00029 0.00012 -0.00001 -0.00001 + 85 5PY -0.00103 0.00042 0.00073 0.00002 0.00012 + 86 5PZ 0.00008 0.00060 0.00024 0.00001 0.00001 + 31 32 33 34 35 + 31 6PZ 2.11087 + 32 7PX 0.00000 0.40182 + 33 7PY 0.00000 0.00000 0.39850 + 34 7PZ -0.08917 0.00000 0.00000 0.67018 + 35 8PX 0.00000 0.16836 0.00000 0.00000 0.19525 + 36 8PY 0.00000 0.00000 0.11719 0.00000 0.00000 + 37 8PZ -0.02288 0.00000 0.00000 0.37409 0.00000 + 38 9PX 0.00000 0.00035 0.00000 0.00000 0.00320 + 39 9PY 0.00000 0.00000 -0.00020 0.00000 0.00000 + 40 9PZ -0.00069 0.00000 0.00000 0.01566 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00000 0.11467 0.00184 0.00000 0.10994 + 52 2S 0.00000 0.03583 0.00306 0.00000 0.03847 + 53 3S 0.00000 0.00120 0.00013 0.00000 0.00202 + 54 4PX 0.00000 0.00944 0.00018 0.00000 0.00161 + 55 4PY 0.00000 0.00039 0.00111 0.00000 0.00021 + 56 4PZ -0.00010 0.00000 0.00000 0.00303 0.00000 + 57 5PX 0.00000 -0.00007 0.00167 0.00000 0.00045 + 58 5PY 0.00000 -0.00014 -0.00172 0.00000 -0.00024 + 59 5PZ -0.00038 0.00000 0.00000 0.00718 0.00000 + 60 4 H 1S 0.00000 -0.00026 -0.00065 0.00000 -0.00076 + 61 2S 0.00000 -0.00552 0.00092 0.00000 -0.01156 + 62 3S 0.00000 -0.00025 0.00171 0.00000 -0.00113 + 63 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 4PY 0.00000 -0.00001 0.00016 0.00000 -0.00011 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00024 0.00071 0.00000 0.00181 + 67 5PY 0.00000 -0.00190 -0.00251 0.00000 -0.00212 + 68 5PZ -0.00002 0.00000 0.00000 0.00047 0.00000 + 69 5 H 1S 0.00000 -0.00004 -0.00076 -0.00034 -0.00006 + 70 2S 0.00022 -0.00095 -0.00095 -0.00566 -0.00177 + 71 3S 0.00002 -0.00014 -0.00005 -0.00046 -0.00033 + 72 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 73 4PY 0.00000 0.00000 0.00012 -0.00001 0.00003 + 74 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00001 + 75 5PX 0.00001 0.00027 0.00028 -0.00019 0.00033 + 76 5PY 0.00007 -0.00049 -0.00211 -0.00140 -0.00095 + 77 5PZ -0.00001 -0.00013 -0.00008 0.00050 -0.00016 + 78 6 H 1S 0.00000 -0.00004 -0.00076 -0.00034 -0.00006 + 79 2S 0.00022 -0.00095 -0.00095 -0.00566 -0.00177 + 80 3S 0.00002 -0.00014 -0.00005 -0.00046 -0.00033 + 81 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 82 4PY 0.00000 0.00000 0.00012 -0.00001 0.00003 + 83 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00001 + 84 5PX 0.00001 0.00027 0.00028 -0.00019 0.00033 + 85 5PY 0.00007 -0.00049 -0.00211 -0.00140 -0.00095 + 86 5PZ -0.00001 -0.00013 -0.00008 0.00050 -0.00016 + 36 37 38 39 40 + 36 8PY 0.09643 + 37 8PZ 0.00000 0.53903 + 38 9PX 0.00000 0.00000 0.00127 + 39 9PY 0.00156 0.00000 0.00000 0.00159 + 40 9PZ 0.00000 0.04469 0.00000 0.00000 0.00962 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00039 0.00000 -0.00076 -0.00043 0.00000 + 52 2S 0.00226 0.00000 -0.00268 -0.00033 0.00000 + 53 3S 0.00015 0.00000 -0.00048 -0.00007 0.00000 + 54 4PX 0.00003 0.00000 0.00001 0.00000 0.00000 + 55 4PY 0.00091 0.00000 0.00000 0.00002 0.00000 + 56 4PZ 0.00000 0.00421 0.00000 0.00000 0.00026 + 57 5PX 0.00092 0.00000 0.00055 0.00000 0.00000 + 58 5PY -0.00112 0.00000 -0.00001 -0.00006 0.00000 + 59 5PZ 0.00000 0.01355 0.00000 0.00000 0.00149 + 60 4 H 1S -0.00687 0.00000 -0.00033 -0.00371 0.00000 + 61 2S 0.00086 0.00000 -0.00060 -0.00204 0.00000 + 62 3S 0.00268 0.00000 -0.00044 -0.00034 0.00000 + 63 4PX -0.00024 0.00000 0.00002 -0.00005 0.00000 + 64 4PY 0.00035 0.00000 -0.00002 -0.00001 0.00000 + 65 4PZ 0.00000 -0.00008 0.00000 0.00000 -0.00003 + 66 5PX 0.00060 0.00000 0.00017 -0.00009 0.00000 + 67 5PY -0.00173 0.00000 0.00014 0.00000 0.00000 + 68 5PZ 0.00000 0.00156 0.00000 0.00000 0.00031 + 69 5 H 1S -0.00773 -0.00524 -0.00007 -0.00070 -0.00170 + 70 2S -0.00499 -0.02076 -0.00004 -0.00045 -0.00500 + 71 3S -0.00032 -0.00173 0.00000 -0.00026 -0.00063 + 72 4PX -0.00006 -0.00001 -0.00001 -0.00001 0.00000 + 73 4PY 0.00029 -0.00013 0.00001 0.00000 -0.00001 + 74 4PZ -0.00023 0.00001 0.00000 -0.00001 0.00001 + 75 5PX 0.00014 -0.00046 -0.00010 -0.00001 -0.00005 + 76 5PY -0.00201 -0.00303 -0.00005 -0.00001 -0.00026 + 77 5PZ -0.00049 0.00306 0.00000 -0.00004 0.00100 + 78 6 H 1S -0.00773 -0.00524 -0.00007 -0.00070 -0.00170 + 79 2S -0.00499 -0.02076 -0.00004 -0.00045 -0.00500 + 80 3S -0.00032 -0.00173 0.00000 -0.00026 -0.00063 + 81 4PX -0.00006 -0.00001 -0.00001 -0.00001 0.00000 + 82 4PY 0.00029 -0.00013 0.00001 0.00000 -0.00001 + 83 4PZ -0.00023 0.00001 0.00000 -0.00001 0.00001 + 84 5PX 0.00014 -0.00046 -0.00010 -0.00001 -0.00005 + 85 5PY -0.00201 -0.00303 -0.00005 -0.00001 -0.00026 + 86 5PZ -0.00049 0.00306 0.00000 -0.00004 0.00100 + 41 42 43 44 45 + 41 10D 0 0.00353 + 42 10D+1 0.00000 0.00022 + 43 10D-1 0.00000 0.00000 0.00138 + 44 10D+2 0.00000 0.00000 0.00000 0.01522 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00192 + 46 11D 0 0.00030 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00005 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 -0.00024 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 -0.00127 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00012 + 51 3 H 1S 0.00407 0.00000 0.00000 0.01625 0.00079 + 52 2S 0.00017 0.00000 0.00000 0.00330 0.00026 + 53 3S 0.00000 0.00000 0.00000 0.00004 0.00000 + 54 4PX 0.00029 0.00000 0.00000 0.00091 0.00008 + 55 4PY 0.00002 0.00000 0.00000 -0.00005 0.00001 + 56 4PZ 0.00000 0.00012 -0.00001 0.00000 0.00000 + 57 5PX 0.00009 0.00000 0.00000 -0.00043 0.00002 + 58 5PY 0.00000 0.00000 0.00000 0.00005 -0.00023 + 59 5PZ 0.00000 0.00011 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00011 0.00000 0.00000 -0.00015 0.00064 + 61 2S 0.00042 0.00000 0.00000 -0.00064 0.00104 + 62 3S 0.00002 0.00000 0.00000 0.00003 0.00000 + 63 4PX 0.00001 0.00000 0.00000 0.00001 0.00001 + 64 4PY 0.00002 0.00000 0.00000 0.00002 0.00002 + 65 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 66 5PX 0.00007 0.00000 0.00000 -0.00024 -0.00003 + 67 5PY 0.00000 0.00000 0.00000 -0.00013 0.00009 + 68 5PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 + 69 5 H 1S -0.00002 0.00000 0.00031 0.00003 0.00009 + 70 2S -0.00009 -0.00003 0.00054 0.00044 0.00021 + 71 3S 0.00000 0.00000 0.00001 0.00001 0.00000 + 72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 4PY 0.00000 0.00000 0.00001 0.00004 0.00001 + 74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 5PX 0.00000 0.00000 0.00002 0.00011 -0.00009 + 76 5PY -0.00003 -0.00001 0.00000 -0.00004 0.00001 + 77 5PZ -0.00003 0.00000 -0.00005 0.00008 0.00003 + 78 6 H 1S -0.00002 0.00000 0.00031 0.00003 0.00009 + 79 2S -0.00009 -0.00003 0.00054 0.00044 0.00021 + 80 3S 0.00000 0.00000 0.00001 0.00001 0.00000 + 81 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 4PY 0.00000 0.00000 0.00001 0.00004 0.00001 + 83 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 5PX 0.00000 0.00000 0.00002 0.00011 -0.00009 + 85 5PY -0.00003 -0.00001 0.00000 -0.00004 0.00001 + 86 5PZ -0.00003 0.00000 -0.00005 0.00008 0.00003 + 46 47 48 49 50 + 46 11D 0 0.00030 + 47 11D+1 0.00000 0.00012 + 48 11D-1 0.00000 0.00000 0.00014 + 49 11D+2 0.00000 0.00000 0.00000 0.00141 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00014 + 51 3 H 1S 0.00072 0.00000 0.00000 0.00124 -0.00022 + 52 2S 0.00021 0.00000 0.00000 -0.00098 0.00005 + 53 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 54 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 55 4PY 0.00000 0.00000 0.00000 0.00004 0.00005 + 56 4PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 57 5PX 0.00003 0.00000 0.00000 0.00065 0.00000 + 58 5PY 0.00000 0.00000 0.00000 -0.00007 -0.00013 + 59 5PZ 0.00000 0.00004 -0.00001 0.00000 0.00000 + 60 4 H 1S -0.00005 0.00000 0.00000 0.00011 0.00030 + 61 2S 0.00031 0.00000 0.00000 -0.00013 0.00003 + 62 3S 0.00001 0.00000 0.00000 -0.00006 -0.00002 + 63 4PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 64 4PY 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 65 4PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 + 66 5PX 0.00002 0.00000 0.00000 -0.00021 0.00002 + 67 5PY 0.00002 0.00000 0.00000 -0.00001 0.00002 + 68 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 69 5 H 1S -0.00005 0.00014 -0.00087 -0.00088 0.00009 + 70 2S -0.00007 0.00010 -0.00083 -0.00048 0.00005 + 71 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 + 72 4PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 + 73 4PY 0.00000 0.00000 -0.00002 -0.00005 0.00001 + 74 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 75 5PX 0.00000 -0.00002 -0.00002 -0.00010 -0.00005 + 76 5PY 0.00000 0.00000 -0.00002 0.00005 -0.00002 + 77 5PZ -0.00003 -0.00002 0.00013 -0.00006 0.00001 + 78 6 H 1S -0.00005 0.00014 -0.00087 -0.00088 0.00009 + 79 2S -0.00007 0.00010 -0.00083 -0.00048 0.00005 + 80 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 + 81 4PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 + 82 4PY 0.00000 0.00000 -0.00002 -0.00005 0.00001 + 83 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 84 5PX 0.00000 -0.00002 -0.00002 -0.00010 -0.00005 + 85 5PY 0.00000 0.00000 -0.00002 0.00005 -0.00002 + 86 5PZ -0.00003 -0.00002 0.00013 -0.00006 0.00001 + 51 52 53 54 55 + 51 3 H 1S 0.35931 + 52 2S 0.09546 0.10350 + 53 3S 0.00711 0.01115 0.00291 + 54 4PX 0.00000 0.00000 0.00000 0.00272 + 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00025 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 58 5PY 0.00000 0.00000 0.00000 0.00000 -0.00006 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00001 0.00130 0.00014 0.00000 0.00000 + 61 2S 0.00139 0.00803 0.00179 0.00007 0.00002 + 62 3S 0.00042 -0.00081 -0.00077 0.00001 0.00002 + 63 4PX 0.00000 0.00003 -0.00001 0.00000 0.00000 + 64 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00054 0.00188 0.00017 0.00002 0.00001 + 67 5PY 0.00039 0.00126 0.00027 0.00002 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00004 -0.00232 -0.00064 0.00000 0.00000 + 70 2S -0.00253 -0.00930 -0.00181 -0.00006 -0.00005 + 71 3S -0.00148 -0.00168 -0.00051 -0.00001 -0.00001 + 72 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 73 4PY 0.00000 -0.00017 -0.00002 0.00000 0.00000 + 74 4PZ 0.00000 -0.00006 -0.00001 0.00000 0.00000 + 75 5PX 0.00027 0.00087 0.00008 0.00000 0.00000 + 76 5PY -0.00099 -0.00024 0.00002 -0.00003 -0.00003 + 77 5PZ -0.00028 -0.00073 -0.00006 -0.00001 -0.00001 + 78 6 H 1S -0.00004 -0.00232 -0.00064 0.00000 0.00000 + 79 2S -0.00253 -0.00930 -0.00181 -0.00006 -0.00005 + 80 3S -0.00148 -0.00168 -0.00051 -0.00001 -0.00001 + 81 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 82 4PY 0.00000 -0.00017 -0.00002 0.00000 0.00000 + 83 4PZ 0.00000 -0.00006 -0.00001 0.00000 0.00000 + 84 5PX 0.00027 0.00087 0.00008 0.00000 0.00000 + 85 5PY -0.00099 -0.00024 0.00002 -0.00003 -0.00003 + 86 5PZ -0.00028 -0.00073 -0.00006 -0.00001 -0.00001 + 56 57 58 59 60 + 56 4PZ 0.00069 + 57 5PX 0.00000 0.00455 + 58 5PY 0.00000 0.00000 0.00084 + 59 5PZ 0.00036 0.00000 0.00000 0.00089 + 60 4 H 1S 0.00000 0.00044 0.00023 0.00000 0.38269 + 61 2S 0.00000 0.00148 0.00081 0.00000 0.16110 + 62 3S 0.00000 -0.00030 -0.00004 0.00000 0.00455 + 63 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 64 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00018 0.00016 0.00000 0.00000 + 67 5PY 0.00000 0.00028 0.00003 0.00000 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 69 5 H 1S 0.00000 -0.00041 -0.00094 -0.00025 -0.00194 + 70 2S -0.00008 -0.00078 -0.00141 -0.00082 -0.01567 + 71 3S -0.00001 -0.00001 -0.00001 -0.00008 -0.00007 + 72 4PX 0.00000 0.00000 0.00000 0.00000 0.00071 + 73 4PY 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 + 74 4PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 + 75 5PX 0.00000 -0.00018 0.00014 0.00003 -0.00387 + 76 5PY -0.00002 0.00014 0.00005 -0.00010 -0.00004 + 77 5PZ 0.00001 -0.00007 -0.00013 0.00012 -0.00163 + 78 6 H 1S 0.00000 -0.00041 -0.00094 -0.00025 -0.00194 + 79 2S -0.00008 -0.00078 -0.00141 -0.00082 -0.01567 + 80 3S -0.00001 -0.00001 -0.00001 -0.00008 -0.00007 + 81 4PX 0.00000 0.00000 0.00000 0.00000 0.00071 + 82 4PY 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 + 83 4PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 + 84 5PX 0.00000 -0.00018 0.00014 0.00003 -0.00387 + 85 5PY -0.00002 0.00014 0.00005 -0.00010 -0.00004 + 86 5PZ 0.00001 -0.00007 -0.00013 0.00012 -0.00163 + 61 62 63 64 65 + 61 2S 0.17290 + 62 3S 0.00803 0.00318 + 63 4PX 0.00000 0.00000 0.00223 + 64 4PY 0.00000 0.00000 0.00000 0.00035 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00038 + 66 5PX 0.00000 0.00000 0.00127 0.00000 0.00000 + 67 5PY 0.00000 0.00000 0.00000 -0.00011 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 69 5 H 1S -0.01356 -0.00080 0.00037 0.00001 0.00035 + 70 2S -0.03343 -0.00188 -0.00013 0.00002 0.00049 + 71 3S -0.00163 -0.00015 0.00001 0.00000 0.00002 + 72 4PX 0.00070 0.00002 0.00008 0.00000 0.00002 + 73 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 74 4PZ -0.00025 0.00000 0.00005 0.00000 0.00001 + 75 5PX -0.00475 0.00001 -0.00002 0.00000 0.00006 + 76 5PY -0.00011 -0.00001 0.00000 -0.00004 0.00000 + 77 5PZ -0.00245 -0.00004 0.00001 0.00000 -0.00004 + 78 6 H 1S -0.01356 -0.00080 0.00037 0.00001 0.00035 + 79 2S -0.03343 -0.00188 -0.00013 0.00002 0.00049 + 80 3S -0.00163 -0.00015 0.00001 0.00000 0.00002 + 81 4PX 0.00070 0.00002 0.00008 0.00000 0.00002 + 82 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 83 4PZ -0.00025 0.00000 0.00005 0.00000 0.00001 + 84 5PX -0.00475 0.00001 -0.00002 0.00000 0.00006 + 85 5PY -0.00011 -0.00001 0.00000 -0.00004 0.00000 + 86 5PZ -0.00245 -0.00004 0.00001 0.00000 -0.00004 + 66 67 68 69 70 + 66 5PX 0.00592 + 67 5PY 0.00000 0.00141 + 68 5PZ 0.00000 0.00000 0.00010 + 69 5 H 1S -0.00228 -0.00003 -0.00069 0.38523 + 70 2S -0.00495 0.00006 -0.00095 0.16668 0.18651 + 71 3S -0.00012 0.00001 -0.00005 0.00702 0.01400 + 72 4PX 0.00013 0.00000 -0.00002 0.00000 0.00000 + 73 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 74 4PZ -0.00002 0.00000 0.00000 0.00000 0.00000 + 75 5PX -0.00012 0.00002 -0.00007 0.00000 0.00000 + 76 5PY -0.00003 0.00008 0.00000 0.00000 0.00000 + 77 5PZ -0.00040 0.00001 0.00015 0.00000 0.00000 + 78 6 H 1S -0.00228 -0.00003 -0.00069 -0.00235 -0.01793 + 79 2S -0.00495 0.00006 -0.00095 -0.01793 -0.04337 + 80 3S -0.00012 0.00001 -0.00005 -0.00380 -0.00812 + 81 4PX 0.00013 0.00000 -0.00002 0.00000 0.00000 + 82 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 83 4PZ -0.00002 0.00000 0.00000 0.00062 0.00026 + 84 5PX -0.00012 0.00002 -0.00007 0.00000 0.00000 + 85 5PY -0.00003 0.00008 0.00000 0.00000 0.00000 + 86 5PZ -0.00040 0.00001 0.00015 -0.00565 -0.00839 + 71 72 73 74 75 + 71 3S 0.00258 + 72 4PX 0.00000 0.00077 + 73 4PY 0.00000 0.00000 0.00043 + 74 4PZ 0.00000 0.00000 0.00000 0.00173 + 75 5PX 0.00000 0.00019 0.00000 0.00000 0.00175 + 76 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 77 5PZ 0.00000 0.00000 0.00000 0.00094 0.00000 + 78 6 H 1S -0.00380 0.00000 0.00000 0.00062 0.00000 + 79 2S -0.00812 0.00000 0.00000 0.00026 0.00000 + 80 3S -0.00158 0.00000 0.00000 -0.00002 0.00000 + 81 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 82 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 4PZ -0.00002 0.00000 0.00000 0.00014 0.00000 + 84 5PX 0.00000 -0.00005 0.00000 0.00000 0.00025 + 85 5PY 0.00000 0.00000 -0.00003 0.00000 0.00000 + 86 5PZ -0.00055 0.00000 0.00000 0.00006 0.00000 + 76 77 78 79 80 + 76 5PY 0.00111 + 77 5PZ 0.00000 0.00488 + 78 6 H 1S 0.00000 -0.00565 0.38523 + 79 2S 0.00000 -0.00839 0.16668 0.18651 + 80 3S 0.00000 -0.00055 0.00702 0.01400 0.00258 + 81 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 83 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 84 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5PY 0.00018 0.00000 0.00000 0.00000 0.00000 + 86 5PZ 0.00000 -0.00071 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 4PX 0.00077 + 82 4PY 0.00000 0.00043 + 83 4PZ 0.00000 0.00000 0.00173 + 84 5PX 0.00019 0.00000 0.00000 0.00175 + 85 5PY 0.00000 -0.00002 0.00000 0.00000 0.00111 + 86 5PZ 0.00000 0.00000 0.00094 0.00000 0.00000 + 86 + 86 5PZ 0.00488 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99917 0.99958 0.99958 0.00000 + 2 2S 0.65224 0.32612 0.32612 0.00000 + 3 3S 0.37565 0.18782 0.18782 0.00000 + 4 4S 0.04311 0.02156 0.02156 0.00000 + 5 5PX 0.70511 0.35255 0.35255 0.00000 + 6 5PY 0.57661 0.28830 0.28830 0.00000 + 7 5PZ 0.70756 0.35378 0.35378 0.00000 + 8 6PX 0.25736 0.12868 0.12868 0.00000 + 9 6PY 0.39993 0.19996 0.19996 0.00000 + 10 6PZ 0.24300 0.12150 0.12150 0.00000 + 11 7PX 0.00581 0.00290 0.00290 0.00000 + 12 7PY 0.00326 0.00163 0.00163 0.00000 + 13 7PZ -0.01044 -0.00522 -0.00522 0.00000 + 14 8D 0 0.01252 0.00626 0.00626 0.00000 + 15 8D+1 0.00871 0.00435 0.00435 0.00000 + 16 8D-1 0.01427 0.00713 0.00713 0.00000 + 17 8D+2 0.01745 0.00872 0.00872 0.00000 + 18 8D-2 0.00616 0.00308 0.00308 0.00000 + 19 9D 0 -0.00758 -0.00379 -0.00379 0.00000 + 20 9D+1 -0.00701 -0.00351 -0.00351 0.00000 + 21 9D-1 0.00641 0.00320 0.00320 0.00000 + 22 9D+2 -0.00848 -0.00424 -0.00424 0.00000 + 23 9D-2 0.00445 0.00222 0.00222 0.00000 + 24 2 S 1S 2.00013 1.00006 1.00006 0.00000 + 25 2S 2.00959 1.00479 1.00479 0.00000 + 26 3S 0.90564 0.45282 0.45282 0.00000 + 27 4S 0.87752 0.43876 0.43876 0.00000 + 28 5S -0.00400 -0.00200 -0.00200 0.00000 + 29 6PX 1.99564 0.99782 0.99782 0.00000 + 30 6PY 1.99544 0.99772 0.99772 0.00000 + 31 6PZ 1.99760 0.99880 0.99880 0.00000 + 32 7PX 0.67844 0.33922 0.33922 0.00000 + 33 7PY 0.66111 0.33056 0.33056 0.00000 + 34 7PZ 0.97887 0.48944 0.48944 0.00000 + 35 8PX 0.50743 0.25371 0.25371 0.00000 + 36 8PY 0.27681 0.13840 0.13840 0.00000 + 37 8PZ 0.90637 0.45318 0.45318 0.00000 + 38 9PX 0.00002 0.00001 0.00001 0.00000 + 39 9PY -0.01415 -0.00708 -0.00708 0.00000 + 40 9PZ 0.05643 0.02822 0.02822 0.00000 + 41 10D 0 0.01392 0.00696 0.00696 0.00000 + 42 10D+1 0.00046 0.00023 0.00023 0.00000 + 43 10D-1 0.00674 0.00337 0.00337 0.00000 + 44 10D+2 0.05507 0.02753 0.02753 0.00000 + 45 10D-2 0.00935 0.00467 0.00467 0.00000 + 46 11D 0 0.00172 0.00086 0.00086 0.00000 + 47 11D+1 0.00062 0.00031 0.00031 0.00000 + 48 11D-1 -0.00666 -0.00333 -0.00333 0.00000 + 49 11D+2 -0.01075 -0.00538 -0.00538 0.00000 + 50 11D-2 0.00197 0.00099 0.00099 0.00000 + 51 3 H 1S 0.70534 0.35267 0.35267 0.00000 + 52 2S 0.15300 0.07650 0.07650 0.00000 + 53 3S 0.00360 0.00180 0.00180 0.00000 + 54 4PX 0.02125 0.01062 0.01062 0.00000 + 55 4PY 0.00342 0.00171 0.00171 0.00000 + 56 4PZ 0.00849 0.00425 0.00425 0.00000 + 57 5PX -0.01079 -0.00540 -0.00540 0.00000 + 58 5PY -0.01453 -0.00726 -0.00726 0.00000 + 59 5PZ 0.02086 0.01043 0.01043 0.00000 + 60 4 H 1S 0.75440 0.37720 0.37720 0.00000 + 61 2S 0.29888 0.14944 0.14944 0.00000 + 62 3S 0.01415 0.00707 0.00707 0.00000 + 63 4PX 0.02033 0.01017 0.01017 0.00000 + 64 4PY 0.00509 0.00255 0.00255 0.00000 + 65 4PZ 0.00562 0.00281 0.00281 0.00000 + 66 5PX -0.00048 -0.00024 -0.00024 0.00000 + 67 5PY -0.02289 -0.01145 -0.01145 0.00000 + 68 5PZ -0.00276 -0.00138 -0.00138 0.00000 + 69 5 H 1S 0.75781 0.37891 0.37891 0.00000 + 70 2S 0.30659 0.15330 0.15330 0.00000 + 71 3S 0.00546 0.00273 0.00273 0.00000 + 72 4PX 0.00867 0.00433 0.00433 0.00000 + 73 4PY 0.00566 0.00283 0.00283 0.00000 + 74 4PZ 0.01630 0.00815 0.00815 0.00000 + 75 5PX -0.00736 -0.00368 -0.00368 0.00000 + 76 5PY -0.02036 -0.01018 -0.01018 0.00000 + 77 5PZ -0.00755 -0.00378 -0.00378 0.00000 + 78 6 H 1S 0.75781 0.37891 0.37891 0.00000 + 79 2S 0.30659 0.15330 0.15330 0.00000 + 80 3S 0.00546 0.00273 0.00273 0.00000 + 81 4PX 0.00867 0.00433 0.00433 0.00000 + 82 4PY 0.00566 0.00283 0.00283 0.00000 + 83 4PZ 0.01630 0.00815 0.00815 0.00000 + 84 5PX -0.00736 -0.00368 -0.00368 0.00000 + 85 5PY -0.02036 -0.01018 -0.01018 0.00000 + 86 5PZ -0.00755 -0.00378 -0.00378 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.589052 0.272337 -0.099250 0.438822 0.402138 0.402138 + 2 S 0.272337 15.533759 0.320371 -0.126822 -0.049159 -0.049159 + 3 H -0.099250 0.320371 0.703618 0.019484 -0.026789 -0.026789 + 4 H 0.438822 -0.126822 0.019484 0.918720 -0.088930 -0.088930 + 5 H 0.402138 -0.049159 -0.026789 -0.088930 0.962602 -0.134638 + 6 H 0.402138 -0.049159 -0.026789 -0.088930 -0.134638 0.962602 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.005237 0.000000 + 2 S 0.098673 0.000000 + 3 H 0.109355 0.000000 + 4 H -0.072343 0.000000 + 5 H -0.065224 0.000000 + 6 H -0.065224 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.208028 0.000000 + 2 S 0.208028 0.000000 + Electronic spatial extent (au): = 146.0888 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.7912 Y= 1.5292 Z= 0.0000 Tot= 1.7217 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.3695 YY= -20.5791 ZZ= -22.9815 + XY= -1.3328 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6072 YY= 0.3976 ZZ= -2.0048 + XY= -1.3328 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9338 YYY= 0.2630 ZZZ= 0.0000 XYY= 1.4505 + XXY= 0.0036 XXZ= 0.0000 XZZ= 0.9710 YZZ= 3.0451 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.9808 YYYY= -137.1138 ZZZZ= -37.7695 XXXY= -0.9080 + XXXZ= 0.0000 YYYX= 0.4974 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.9341 XXZZ= -12.9758 YYZZ= -29.5749 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6584 + N-N= 5.604592445669D+01 E-N=-1.152059838872D+03 KE= 4.375977579290D+02 + Symmetry A' KE= 3.970558274828D+02 + Symmetry A" KE= 4.054193044619D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.956830 121.179076 + 2 O -11.267986 16.030087 + 3 O -8.958340 18.694355 + 4 O -6.640458 17.576367 + 5 O -6.639082 17.587110 + 6 O -6.636911 17.604841 + 7 O -1.036501 1.655207 + 8 O -0.868437 1.734090 + 9 O -0.606748 1.068622 + 10 O -0.591137 0.971356 + 11 O -0.526757 1.334396 + 12 O -0.458712 1.668604 + 13 O -0.357252 1.694769 + 14 V 0.034980 0.107938 + 15 V 0.049723 0.106011 + 16 V 0.058423 0.084191 + 17 V 0.062761 0.113336 + 18 V 0.102844 0.209633 + 19 V 0.119186 0.202634 + 20 V 0.138210 0.184840 + 21 V 0.143557 0.227059 + 22 V 0.160998 0.232640 + 23 V 0.162575 0.420892 + 24 V 0.169970 0.336997 + 25 V 0.214603 0.802929 + 26 V 0.247889 1.022830 + 27 V 0.263313 0.521483 + 28 V 0.265950 0.618438 + 29 V 0.283815 0.761306 + 30 V 0.331410 0.570522 + 31 V 0.344242 0.584366 + 32 V 0.373787 0.508646 + 33 V 0.384116 0.672443 + 34 V 0.419130 0.673060 + 35 V 0.439877 0.725603 + 36 V 0.446993 0.655748 + 37 V 0.485495 0.747583 + 38 V 0.493537 0.568315 + 39 V 0.519126 0.698126 + 40 V 0.551213 1.026087 + 41 V 0.553683 0.766365 + 42 V 0.572158 0.749622 + 43 V 0.589310 1.003754 + 44 V 0.607309 0.953306 + 45 V 0.618538 1.267654 + 46 V 0.636250 0.919394 + 47 V 0.642482 0.928886 + 48 V 0.663817 0.867769 + 49 V 0.667073 0.843616 + 50 V 0.692386 1.046761 + 51 V 0.761164 1.125392 + 52 V 0.774487 1.154560 + 53 V 0.930341 2.402021 + 54 V 0.958891 2.749704 + 55 V 0.978020 2.399192 + 56 V 1.028613 2.032597 + 57 V 1.080562 2.298385 + 58 V 1.103756 2.245481 + 59 V 1.162116 2.235432 + 60 V 1.166551 1.936511 + 61 V 1.213746 1.897655 + 62 V 1.231636 2.196206 + 63 V 1.260565 2.035911 + 64 V 1.326663 2.350652 + 65 V 1.398385 2.752315 + 66 V 1.418457 2.157629 + 67 V 1.424279 2.264237 + 68 V 1.665838 3.263783 + 69 V 1.778683 2.278227 + 70 V 1.797941 2.332298 + 71 V 1.870039 2.245230 + 72 V 1.895214 2.346358 + 73 V 1.912265 2.380280 + 74 V 2.054210 2.495571 + 75 V 2.064167 2.791966 + 76 V 2.104659 2.645636 + 77 V 2.203508 3.049234 + 78 V 2.211831 3.036747 + 79 V 2.221543 3.185452 + 80 V 2.391000 3.553498 + 81 V 2.436763 3.130972 + 82 V 2.507678 2.972749 + 83 V 2.542560 3.068168 + 84 V 2.827350 4.162030 + 85 V 2.916824 4.435308 + 86 V 2.941748 4.417159 + Total kinetic energy from orbitals= 4.375977579290D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H4S1\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,1\C\S,1,1.82939003\H,2,1.34584251,1,97.1035912\H,1,1.091399 + 03,2,106.02325623,3,180.,0\X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821 + ,5,55.21415843,2,90.,0\H,1,1.09069821,5,55.21415843,2,-90.,0\\Version= + ES64L-G09RevD.01\State=1-A'\HF=-437.7302656\MP2=-438.0438083\MP3=-438. + 0746849\PUHF=-437.7302656\PMP2-0=-438.0438083\MP4SDQ=-438.0778345\CCSD + =-438.0779327\CCSD(T)=-438.0888362\RMSD=8.073e-09\PG=CS [SG(C1H2S1),X( + H2)]\\@ + + + Mondays are the potholes in the road of life. + -- Tom Wilson + Job cpu time: 0 days 0 hours 3 minutes 20.7 seconds. + File lengths (MBytes): RWF= 270 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:05:36 2019. diff --git a/G09/Small_core/Molecules/avdz/CH3SH.xyz b/G09/Small_core/Molecules/avdz/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avdz/CH4.inp b/G09/Small_core/Molecules/avdz/CH4.inp new file mode 100644 index 0000000..b596568 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Small_core/Molecules/avdz/CH4.out b/G09/Small_core/Molecules/avdz/CH4.out new file mode 100644 index 0000000..d0f3304 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH4.out @@ -0,0 +1,2786 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4.inp + Output=CH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7072.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7073. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:05:36 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 RCH + H 1 RCH 2 109.47122 + H 1 RCH 2 109.47122 3 109.47122 1 + H 1 RCH 2 109.47122 3 109.47122 -1 + Variables: + RCH 1.09185 + + 5 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 5 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 1 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.091854 + 3 1 0 1.029410 0.000000 -0.363951 + 4 1 0 -0.514705 0.891495 -0.363951 + 5 1 0 -0.514705 -0.891495 -0.363951 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.091854 0.000000 + 3 H 1.091854 1.782990 0.000000 + 4 H 1.091854 1.782990 1.782990 0.000000 + 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.630382 0.630382 0.630382 + 3 1 0 -0.630382 -0.630382 0.630382 + 4 1 0 0.630382 -0.630382 -0.630382 + 5 1 0 -0.630382 0.630382 -0.630382 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 + Leave Link 202 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 53 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 1.191249925884 1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 1.191249925884 1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 1.191249925884 1.191249925884 1.191249925884 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 1.191249925884 1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 1.191249925884 1.191249925884 1.191249925884 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 -1.191249925884 -1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 -1.191249925884 -1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 -1.191249925884 -1.191249925884 1.191249925884 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 -1.191249925884 -1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 -1.191249925884 -1.191249925884 1.191249925884 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 20 S 3 bf 42 - 42 1.191249925884 -1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 21 S 1 bf 43 - 43 1.191249925884 -1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 1 bf 44 - 44 1.191249925884 -1.191249925884 -1.191249925884 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 23 P 1 bf 45 - 47 1.191249925884 -1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 24 P 1 bf 48 - 50 1.191249925884 -1.191249925884 -1.191249925884 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 25 S 3 bf 51 - 51 -1.191249925884 1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 26 S 1 bf 52 - 52 -1.191249925884 1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 27 S 1 bf 53 - 53 -1.191249925884 1.191249925884 -1.191249925884 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 28 P 1 bf 54 - 56 -1.191249925884 1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 29 P 1 bf 57 - 59 -1.191249925884 1.191249925884 -1.191249925884 + 0.1410000000D+00 0.1000000000D+01 + There are 19 symmetry adapted cartesian basis functions of A symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 14 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B3 symmetry. + There are 17 symmetry adapted basis functions of A symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of B3 symmetry. + 59 basis functions, 87 primitive gaussians, 61 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4125731779 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 59 RedAO= T EigKep= 4.60D-04 NBF= 17 14 14 14 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14 + Leave Link 302 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:05:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -40.3716685165543 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) + (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) + (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) + (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) + (A1) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 15:05:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2452401. + IVT= 31399 IEndB= 31399 NGot= 33554432 MDV= 32732431 + LenX= 32732431 LenY= 32728269 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -40.0762921007765 + DIIS: error= 5.21D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.0762921007765 IErMin= 1 ErrMin= 5.21D-02 + ErrMax= 5.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01 + IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + GapD= 0.519 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.15D-03 MaxDP=1.34D-01 OVMax= 1.45D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -40.1801335767962 Delta-E= -0.103841476020 Rises=F Damp=F + DIIS: error= 2.30D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.1801335767962 IErMin= 2 ErrMin= 2.30D-02 + ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 1.25D-01 + IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01 + Coeff-Com: 0.266D+00 0.734D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.205D+00 0.795D+00 + Gap= 0.591 Goal= None Shift= 0.000 + RMSDP=1.76D-03 MaxDP=3.45D-02 DE=-1.04D-01 OVMax= 4.43D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -40.1992343403470 Delta-E= -0.019100763551 Rises=F Damp=F + DIIS: error= 2.24D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.1992343403470 IErMin= 3 ErrMin= 2.24D-03 + ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 1.98D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 + Coeff-Com: -0.371D-01 0.219D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.363D-01 0.214D-01 0.101D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=2.78D-04 MaxDP=4.89D-03 DE=-1.91D-02 OVMax= 6.51D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -40.1996046406027 Delta-E= -0.000370300256 Rises=F Damp=F + DIIS: error= 4.92D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.1996046406027 IErMin= 4 ErrMin= 4.92D-04 + ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 2.80D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 + Coeff-Com: 0.115D-01-0.219D-01-0.405D+00 0.142D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.114D-01-0.218D-01-0.403D+00 0.141D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=5.11D-05 MaxDP=5.69D-04 DE=-3.70D-04 OVMax= 1.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -40.1996167425889 Delta-E= -0.000012101986 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.1996167425889 IErMin= 5 ErrMin= 2.87D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01 + Coeff: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=5.97D-06 MaxDP=7.75D-05 DE=-1.21D-05 OVMax= 1.32D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -40.1996168163882 Delta-E= -0.000000073799 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -40.1996168163882 IErMin= 6 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01 + Coeff: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=2.19D-05 DE=-7.38D-08 OVMax= 6.55D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -40.1996168166432 Delta-E= -0.000000000255 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -40.1996168166432 IErMin= 7 ErrMin= 1.83D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00 + Coeff: 0.113D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=2.30D-07 MaxDP=2.90D-06 DE=-2.55D-10 OVMax= 9.59D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -40.1996168166475 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.64D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -40.1996168166475 IErMin= 8 ErrMin= 1.64D-08 + ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-15 BMatP= 1.72D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01 + Coeff-Com: -0.165D+00 0.115D+01 + Coeff: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01 + Coeff: -0.165D+00 0.115D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=6.38D-09 MaxDP=5.56D-08 DE=-4.34D-12 OVMax= 2.86D-08 + + SCF Done: E(ROHF) = -40.1996168166 A.U. after 8 cycles + NFock= 8 Conv=0.64D-08 -V/T= 2.0024 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.010502534002D+01 PE=-1.197515769392D+02 EE= 2.603436160464D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:05:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 59 + NBasis= 59 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 59 NOA= 5 NOB= 5 NVA= 54 NVB= 54 + + **** Warning!!: The largest alpha MO coefficient is 0.19023770D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.19023770D+02 + + Singles contribution to E2= -0.4147610455D-16 + Leave Link 801 at Fri Apr 5 15:05:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33313058 + LASXX= 119089 LTotXX= 119089 LenRXX= 245329 + LTotAB= 126240 MaxLAS= 233935 LenRXY= 0 + NonZer= 364418 LenScr= 1048576 LnRSAI= 233935 + LnScr1= 720896 LExtra= 0 Total= 2248736 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33313058 + LASXX= 119089 LTotXX= 119089 LenRXX= 225004 + LTotAB= 105915 MaxLAS= 233935 LenRXY= 0 + NonZer= 344093 LenScr= 917504 LnRSAI= 233935 + LnScr1= 720896 LExtra= 0 Total= 2097339 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5842836340D-02 E2= -0.1642183859D-01 + alpha-beta T2 = 0.4590348836D-01 E2= -0.1382873270D+00 + beta-beta T2 = 0.5842836340D-02 E2= -0.1642183859D-01 + ANorm= 0.1028391541D+01 + E2 = -0.1711310042D+00 EUMP2 = -0.40370747820807D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.40199616817D+02 E(PMP2)= -0.40370747821D+02 + Leave Link 804 at Fri Apr 5 15:05:38 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2394068. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.23332411D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6402137D-02 conv= 1.00D-05. + RLE energy= -0.1681686848 + E3= -0.20317910D-01 EROMP3= -0.40391065731D+02 + E4(SDQ)= -0.26020253D-02 ROMP4(SDQ)= -0.40393667756D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16811650 E(Corr)= -40.367733320 + NORM(A)= 0.10272949D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9638779D-01 conv= 1.00D-05. + RLE energy= -0.1714559309 + DE(Corr)= -0.18809850 E(CORR)= -40.387715320 Delta=-2.00D-02 + NORM(A)= 0.10284042D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7301194D-01 conv= 1.00D-05. + RLE energy= -0.1853511972 + DE(Corr)= -0.18884556 E(CORR)= -40.388462375 Delta=-7.47D-04 + NORM(A)= 0.10339218D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.1139511D-02 conv= 1.00D-05. + RLE energy= -0.1962579077 + DE(Corr)= -0.19210023 E(CORR)= -40.391717049 Delta=-3.25D-03 + NORM(A)= 0.10391953D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4616933D-02 conv= 1.00D-05. + RLE energy= -0.1947849164 + DE(Corr)= -0.19478833 E(CORR)= -40.394405143 Delta=-2.69D-03 + NORM(A)= 0.10384788D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.3304878D-03 conv= 1.00D-05. + RLE energy= -0.1943419162 + DE(Corr)= -0.19444584 E(CORR)= -40.394062654 Delta= 3.42D-04 + NORM(A)= 0.10382606D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1372528D-04 conv= 1.00D-05. + RLE energy= -0.1943450098 + DE(Corr)= -0.19434323 E(CORR)= -40.393960044 Delta= 1.03D-04 + NORM(A)= 0.10382624D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.9227454D-05 conv= 1.00D-05. + RLE energy= -0.1943439550 + DE(Corr)= -0.19434441 E(CORR)= -40.393961229 Delta=-1.18D-06 + NORM(A)= 0.10382615D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2093125D-05 conv= 1.00D-05. + RLE energy= -0.1943439297 + DE(Corr)= -0.19434390 E(CORR)= -40.393960714 Delta= 5.15D-07 + NORM(A)= 0.10382615D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.5633427D-06 conv= 1.00D-05. + RLE energy= -0.1943439282 + DE(Corr)= -0.19434393 E(CORR)= -40.393960746 Delta=-3.28D-08 + NORM(A)= 0.10382615D+01 + CI/CC converged in 10 iterations to DelEn=-3.28D-08 Conv= 1.00D-07 ErrA1= 3.56D-06 Conv= 1.00D-05 + Largest amplitude= 2.06D-02 + Time for triples= 98.24 seconds. + T4(CCSD)= -0.46630838D-02 + T5(CCSD)= 0.11035486D-03 + CCSD(T)= -0.40398513475D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:10:03 2019, MaxMem= 33554432 cpu: 102.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) + (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) + (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) + (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) + (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322 + Alpha virt. eigenvalues -- 0.03697 0.06372 0.06372 0.06372 0.14615 + Alpha virt. eigenvalues -- 0.14615 0.14615 0.17426 0.30003 0.30003 + Alpha virt. eigenvalues -- 0.30003 0.30617 0.30617 0.41772 0.44016 + Alpha virt. eigenvalues -- 0.44016 0.44016 0.52242 0.52242 0.52242 + Alpha virt. eigenvalues -- 0.56743 0.60722 0.60722 0.60722 0.66711 + Alpha virt. eigenvalues -- 0.66711 0.66711 0.73355 0.73355 0.98623 + Alpha virt. eigenvalues -- 0.98623 0.98623 1.12279 1.34483 1.34483 + Alpha virt. eigenvalues -- 1.34483 1.74040 1.74040 1.88901 1.88901 + Alpha virt. eigenvalues -- 1.88901 1.98568 2.20795 2.20795 2.20795 + Alpha virt. eigenvalues -- 2.28794 2.28794 2.28794 2.63095 2.63095 + Alpha virt. eigenvalues -- 2.82285 2.92309 2.92309 2.92309 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322 + 1 1 C 1S 0.99757 -0.18675 0.00000 0.00000 0.00000 + 2 2S 0.02078 0.37247 0.00000 0.00000 0.00000 + 3 3S -0.02963 0.13190 0.00000 0.00000 0.00000 + 4 4S -0.00866 0.00158 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.42598 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.42598 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.42598 + 8 6PX 0.00000 0.00000 0.10993 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.10993 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.10993 + 11 7PX 0.00000 0.00000 -0.01265 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.01265 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01265 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.02758 0.00000 + 16 8D-1 0.00000 0.00000 0.02758 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.02758 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.02790 0.00000 + 21 9D-1 0.00000 0.00000 -0.02790 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.02790 + 24 2 H 1S 0.00042 0.18711 0.22856 0.22856 0.22856 + 25 2S 0.00740 0.04713 0.18939 0.18939 0.18939 + 26 3S 0.00082 0.00087 0.01851 0.01851 0.01851 + 27 4PX 0.00017 -0.01492 0.00179 -0.01173 -0.01173 + 28 4PY 0.00017 -0.01492 -0.01173 0.00179 -0.01173 + 29 4PZ 0.00017 -0.01492 -0.01173 -0.01173 0.00179 + 30 5PX -0.00130 -0.00916 -0.02383 -0.01793 -0.01793 + 31 5PY -0.00130 -0.00916 -0.01793 -0.02383 -0.01793 + 32 5PZ -0.00130 -0.00916 -0.01793 -0.01793 -0.02383 + 33 3 H 1S 0.00042 0.18711 -0.22856 -0.22856 0.22856 + 34 2S 0.00740 0.04713 -0.18939 -0.18939 0.18939 + 35 3S 0.00082 0.00087 -0.01851 -0.01851 0.01851 + 36 4PX -0.00017 0.01492 0.00179 -0.01173 0.01173 + 37 4PY -0.00017 0.01492 -0.01173 0.00179 0.01173 + 38 4PZ 0.00017 -0.01492 0.01173 0.01173 0.00179 + 39 5PX 0.00130 0.00916 -0.02383 -0.01793 0.01793 + 40 5PY 0.00130 0.00916 -0.01793 -0.02383 0.01793 + 41 5PZ -0.00130 -0.00916 0.01793 0.01793 -0.02383 + 42 4 H 1S 0.00042 0.18711 0.22856 -0.22856 -0.22856 + 43 2S 0.00740 0.04713 0.18939 -0.18939 -0.18939 + 44 3S 0.00082 0.00087 0.01851 -0.01851 -0.01851 + 45 4PX 0.00017 -0.01492 0.00179 0.01173 0.01173 + 46 4PY -0.00017 0.01492 0.01173 0.00179 -0.01173 + 47 4PZ -0.00017 0.01492 0.01173 -0.01173 0.00179 + 48 5PX -0.00130 -0.00916 -0.02383 0.01793 0.01793 + 49 5PY 0.00130 0.00916 0.01793 -0.02383 -0.01793 + 50 5PZ 0.00130 0.00916 0.01793 -0.01793 -0.02383 + 51 5 H 1S 0.00042 0.18711 -0.22856 0.22856 -0.22856 + 52 2S 0.00740 0.04713 -0.18939 0.18939 -0.18939 + 53 3S 0.00082 0.00087 -0.01851 0.01851 -0.01851 + 54 4PX -0.00017 0.01492 0.00179 0.01173 -0.01173 + 55 4PY 0.00017 -0.01492 0.01173 0.00179 0.01173 + 56 4PZ -0.00017 0.01492 -0.01173 0.01173 0.00179 + 57 5PX 0.00130 0.00916 -0.02383 0.01793 -0.01793 + 58 5PY -0.00130 -0.00916 0.01793 -0.02383 0.01793 + 59 5PZ 0.00130 0.00916 -0.01793 0.01793 -0.02383 + 6 7 8 9 10 + (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.03697 0.06372 0.06372 0.06372 0.14615 + 1 1 C 1S -0.03851 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.02903 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.02152 0.00000 0.00000 0.00000 0.00000 + 4 4S 3.48101 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.06995 0.00000 0.00000 + 6 5PY 0.00000 -0.06995 0.00000 0.00000 -0.08248 + 7 5PZ 0.00000 0.00000 0.00000 -0.06995 0.00000 + 8 6PX 0.00000 0.00000 -0.12689 0.00000 0.00000 + 9 6PY 0.00000 -0.12689 0.00000 0.00000 1.53029 + 10 6PZ 0.00000 0.00000 0.00000 -0.12689 0.00000 + 11 7PX 0.00000 0.00000 -1.50323 0.00000 0.00000 + 12 7PY 0.00000 -1.50323 0.00000 0.00000 3.99111 + 13 7PZ 0.00000 0.00000 0.00000 -1.50323 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.00038 0.00000 0.00000 -0.00977 + 16 8D-1 0.00000 0.00000 -0.00038 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.00038 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.03142 0.00000 0.00000 0.33656 + 21 9D-1 0.00000 0.00000 0.03142 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.03142 0.00000 + 24 2 H 1S 0.00541 -0.01645 -0.01645 -0.01645 -0.07240 + 25 2S -0.52639 0.00833 0.00833 0.00833 -1.97626 + 26 3S -0.88111 2.88796 2.88796 2.88796 -3.30706 + 27 4PX -0.00045 0.00531 -0.00014 0.00531 0.00511 + 28 4PY -0.00045 -0.00014 0.00531 0.00531 0.01029 + 29 4PZ -0.00045 0.00531 0.00531 -0.00014 0.00511 + 30 5PX 0.06123 -0.04013 0.03821 -0.04013 0.28482 + 31 5PY 0.06123 0.03821 -0.04013 -0.04013 0.14947 + 32 5PZ 0.06123 -0.04013 -0.04013 0.03821 0.28482 + 33 3 H 1S 0.00541 0.01645 0.01645 -0.01645 0.07240 + 34 2S -0.52639 -0.00833 -0.00833 0.00833 1.97626 + 35 3S -0.88111 -2.88796 -2.88796 2.88796 3.30706 + 36 4PX 0.00045 0.00531 -0.00014 -0.00531 0.00511 + 37 4PY 0.00045 -0.00014 0.00531 -0.00531 0.01029 + 38 4PZ -0.00045 -0.00531 -0.00531 -0.00014 -0.00511 + 39 5PX -0.06123 -0.04013 0.03821 0.04013 0.28482 + 40 5PY -0.06123 0.03821 -0.04013 0.04013 0.14947 + 41 5PZ 0.06123 0.04013 0.04013 0.03821 -0.28482 + 42 4 H 1S 0.00541 0.01645 -0.01645 0.01645 0.07240 + 43 2S -0.52639 -0.00833 0.00833 -0.00833 1.97626 + 44 3S -0.88111 -2.88796 2.88796 -2.88796 3.30706 + 45 4PX -0.00045 -0.00531 -0.00014 -0.00531 -0.00511 + 46 4PY 0.00045 -0.00014 -0.00531 0.00531 0.01029 + 47 4PZ 0.00045 0.00531 -0.00531 -0.00014 0.00511 + 48 5PX 0.06123 0.04013 0.03821 0.04013 -0.28482 + 49 5PY -0.06123 0.03821 0.04013 -0.04013 0.14947 + 50 5PZ -0.06123 -0.04013 0.04013 0.03821 0.28482 + 51 5 H 1S 0.00541 -0.01645 0.01645 0.01645 -0.07240 + 52 2S -0.52639 0.00833 -0.00833 -0.00833 -1.97626 + 53 3S -0.88111 2.88796 -2.88796 -2.88796 -3.30706 + 54 4PX 0.00045 -0.00531 -0.00014 0.00531 -0.00511 + 55 4PY -0.00045 -0.00014 -0.00531 -0.00531 0.01029 + 56 4PZ 0.00045 -0.00531 0.00531 -0.00014 -0.00511 + 57 5PX -0.06123 0.04013 0.03821 -0.04013 -0.28482 + 58 5PY 0.06123 0.03821 0.04013 0.04013 0.14947 + 59 5PZ -0.06123 0.04013 -0.04013 0.03821 -0.28482 + 11 12 13 14 15 + (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.14615 0.14615 0.17426 0.30003 0.30003 + 1 1 C 1S 0.00000 0.00000 0.04454 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.28710 0.00000 0.00000 + 3 3S 0.00000 0.00000 2.51238 0.00000 0.00000 + 4 4S 0.00000 0.00000 8.18413 0.00000 0.00000 + 5 5PX -0.08248 0.00000 0.00000 0.00000 0.27888 + 6 5PY 0.00000 0.00000 0.00000 0.27888 0.00000 + 7 5PZ 0.00000 -0.08248 0.00000 0.00000 0.00000 + 8 6PX 1.53029 0.00000 0.00000 0.00000 0.73380 + 9 6PY 0.00000 0.00000 0.00000 0.73380 0.00000 + 10 6PZ 0.00000 1.53029 0.00000 0.00000 0.00000 + 11 7PX 3.99111 0.00000 0.00000 0.00000 -1.02591 + 12 7PY 0.00000 0.00000 0.00000 -1.02591 0.00000 + 13 7PZ 0.00000 3.99111 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.02999 0.00000 + 16 8D-1 -0.00977 0.00000 0.00000 0.00000 -0.02999 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 -0.00977 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.30076 0.00000 + 21 9D-1 0.33656 0.00000 0.00000 0.00000 0.30076 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.33656 0.00000 0.00000 0.00000 + 24 2 H 1S -0.07240 -0.07240 -0.00075 -0.06275 -0.06275 + 25 2S -1.97626 -1.97626 -1.64232 -1.12199 -1.12199 + 26 3S -3.30706 -3.30706 -1.19169 1.45007 1.45007 + 27 4PX 0.01029 0.00511 0.01593 0.00162 0.00157 + 28 4PY 0.00511 0.00511 0.01593 0.00157 0.00162 + 29 4PZ 0.00511 0.01029 0.01593 0.00162 0.00162 + 30 5PX 0.14947 0.28482 0.22885 -0.19337 0.19895 + 31 5PY 0.28482 0.28482 0.22885 0.19895 -0.19337 + 32 5PZ 0.28482 0.14947 0.22885 -0.19337 -0.19337 + 33 3 H 1S 0.07240 -0.07240 -0.00075 0.06275 0.06275 + 34 2S 1.97626 -1.97626 -1.64232 1.12199 1.12199 + 35 3S 3.30706 -3.30706 -1.19169 -1.45007 -1.45007 + 36 4PX 0.01029 -0.00511 -0.01593 0.00162 0.00157 + 37 4PY 0.00511 -0.00511 -0.01593 0.00157 0.00162 + 38 4PZ -0.00511 0.01029 0.01593 -0.00162 -0.00162 + 39 5PX 0.14947 -0.28482 -0.22885 -0.19337 0.19895 + 40 5PY 0.28482 -0.28482 -0.22885 0.19895 -0.19337 + 41 5PZ -0.28482 0.14947 0.22885 0.19337 0.19337 + 42 4 H 1S -0.07240 0.07240 -0.00075 0.06275 -0.06275 + 43 2S -1.97626 1.97626 -1.64232 1.12199 -1.12199 + 44 3S -3.30706 3.30706 -1.19169 -1.45007 1.45007 + 45 4PX 0.01029 -0.00511 0.01593 -0.00162 0.00157 + 46 4PY -0.00511 0.00511 -0.01593 0.00157 -0.00162 + 47 4PZ -0.00511 0.01029 -0.01593 0.00162 -0.00162 + 48 5PX 0.14947 -0.28482 0.22885 0.19337 0.19895 + 49 5PY -0.28482 0.28482 -0.22885 0.19895 0.19337 + 50 5PZ -0.28482 0.14947 -0.22885 -0.19337 0.19337 + 51 5 H 1S 0.07240 0.07240 -0.00075 -0.06275 0.06275 + 52 2S 1.97626 1.97626 -1.64232 -1.12199 1.12199 + 53 3S 3.30706 3.30706 -1.19169 1.45007 -1.45007 + 54 4PX 0.01029 0.00511 -0.01593 -0.00162 0.00157 + 55 4PY -0.00511 -0.00511 0.01593 0.00157 -0.00162 + 56 4PZ 0.00511 0.01029 -0.01593 -0.00162 0.00162 + 57 5PX 0.14947 0.28482 -0.22885 0.19337 0.19895 + 58 5PY -0.28482 -0.28482 0.22885 0.19895 0.19337 + 59 5PZ 0.28482 0.14947 -0.22885 0.19337 -0.19337 + 16 17 18 19 20 + (T2)--V (E)--V (E)--V (A1)--V (T2)--V + Eigenvalues -- 0.30003 0.30617 0.30617 0.41772 0.44016 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.09601 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.14771 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.80948 0.00000 + 4 4S 0.00000 0.00000 0.00000 6.84379 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.11038 + 7 5PZ 0.27888 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 4.77037 + 10 6PZ 0.73380 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 2.91685 + 13 7PZ -1.02591 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.01463 -0.08712 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.07444 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.08712 -0.01463 0.00000 0.00000 + 18 8D-2 -0.02999 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.22044 1.31231 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.95380 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 1.31231 0.22044 0.00000 0.00000 + 23 9D-2 0.30076 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.06275 0.00000 0.00000 -0.05625 0.04875 + 25 2S -1.12199 0.00000 0.00000 -1.89770 -4.70834 + 26 3S 1.45007 0.00000 0.00000 -0.65871 -1.68741 + 27 4PX 0.00162 -0.00609 0.00227 0.01000 0.01654 + 28 4PY 0.00162 0.00501 0.00414 0.01000 0.00647 + 29 4PZ 0.00157 0.00108 -0.00641 0.01000 0.01654 + 30 5PX -0.19337 -0.88554 0.33046 -0.24097 0.87879 + 31 5PY -0.19337 0.72895 0.60167 -0.24097 0.17716 + 32 5PZ 0.19895 0.15658 -0.93213 -0.24097 0.87879 + 33 3 H 1S -0.06275 0.00000 0.00000 -0.05625 -0.04875 + 34 2S -1.12199 0.00000 0.00000 -1.89770 4.70834 + 35 3S 1.45007 0.00000 0.00000 -0.65871 1.68741 + 36 4PX -0.00162 0.00609 -0.00227 -0.01000 0.01654 + 37 4PY -0.00162 -0.00501 -0.00414 -0.01000 0.00647 + 38 4PZ 0.00157 0.00108 -0.00641 0.01000 -0.01654 + 39 5PX 0.19337 0.88554 -0.33046 0.24097 0.87879 + 40 5PY 0.19337 -0.72895 -0.60167 0.24097 0.17716 + 41 5PZ 0.19895 0.15658 -0.93213 -0.24097 -0.87879 + 42 4 H 1S 0.06275 0.00000 0.00000 -0.05625 -0.04875 + 43 2S 1.12199 0.00000 0.00000 -1.89770 4.70834 + 44 3S -1.45007 0.00000 0.00000 -0.65871 1.68741 + 45 4PX -0.00162 -0.00609 0.00227 0.01000 -0.01654 + 46 4PY 0.00162 -0.00501 -0.00414 -0.01000 0.00647 + 47 4PZ 0.00157 -0.00108 0.00641 -0.01000 0.01654 + 48 5PX 0.19337 -0.88554 0.33046 -0.24097 -0.87879 + 49 5PY -0.19337 -0.72895 -0.60167 0.24097 0.17716 + 50 5PZ 0.19895 -0.15658 0.93213 0.24097 0.87879 + 51 5 H 1S 0.06275 0.00000 0.00000 -0.05625 0.04875 + 52 2S 1.12199 0.00000 0.00000 -1.89770 -4.70834 + 53 3S -1.45007 0.00000 0.00000 -0.65871 -1.68741 + 54 4PX 0.00162 0.00609 -0.00227 -0.01000 -0.01654 + 55 4PY -0.00162 0.00501 0.00414 0.01000 0.00647 + 56 4PZ 0.00157 -0.00108 0.00641 -0.01000 -0.01654 + 57 5PX -0.19337 0.88554 -0.33046 0.24097 -0.87879 + 58 5PY 0.19337 0.72895 0.60167 -0.24097 0.17716 + 59 5PZ 0.19895 -0.15658 0.93213 0.24097 -0.87879 + 21 22 23 24 25 + (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V + Eigenvalues -- 0.44016 0.44016 0.52242 0.52242 0.52242 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.11038 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.11038 0.00000 0.00000 0.00000 + 8 6PX 4.77037 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 4.77037 0.00000 0.00000 0.00000 + 11 7PX 2.91685 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 2.91685 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.07444 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.07444 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.95380 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.95380 0.00000 0.00000 0.00000 + 24 2 H 1S 0.04875 0.04875 0.00000 0.00000 0.00000 + 25 2S -4.70834 -4.70834 0.00000 0.00000 0.00000 + 26 3S -1.68741 -1.68741 0.00000 0.00000 0.00000 + 27 4PX 0.00647 0.01654 -0.01978 -0.01978 0.00000 + 28 4PY 0.01654 0.01654 0.01978 0.00000 -0.01978 + 29 4PZ 0.01654 0.00647 0.00000 0.01978 0.01978 + 30 5PX 0.17716 0.87879 0.82605 0.82605 0.00000 + 31 5PY 0.87879 0.87879 -0.82605 0.00000 0.82605 + 32 5PZ 0.87879 0.17716 0.00000 -0.82605 -0.82605 + 33 3 H 1S -0.04875 0.04875 0.00000 0.00000 0.00000 + 34 2S 4.70834 -4.70834 0.00000 0.00000 0.00000 + 35 3S 1.68741 -1.68741 0.00000 0.00000 0.00000 + 36 4PX 0.00647 -0.01654 0.01978 -0.01978 0.00000 + 37 4PY 0.01654 -0.01654 -0.01978 0.00000 -0.01978 + 38 4PZ -0.01654 0.00647 0.00000 -0.01978 -0.01978 + 39 5PX 0.17716 -0.87879 -0.82605 0.82605 0.00000 + 40 5PY 0.87879 -0.87879 0.82605 0.00000 0.82605 + 41 5PZ -0.87879 0.17716 0.00000 0.82605 0.82605 + 42 4 H 1S 0.04875 -0.04875 0.00000 0.00000 0.00000 + 43 2S -4.70834 4.70834 0.00000 0.00000 0.00000 + 44 3S -1.68741 1.68741 0.00000 0.00000 0.00000 + 45 4PX 0.00647 -0.01654 0.01978 0.01978 0.00000 + 46 4PY -0.01654 0.01654 0.01978 0.00000 0.01978 + 47 4PZ -0.01654 0.00647 0.00000 0.01978 -0.01978 + 48 5PX 0.17716 -0.87879 -0.82605 -0.82605 0.00000 + 49 5PY -0.87879 0.87879 -0.82605 0.00000 -0.82605 + 50 5PZ -0.87879 0.17716 0.00000 -0.82605 0.82605 + 51 5 H 1S -0.04875 -0.04875 0.00000 0.00000 0.00000 + 52 2S 4.70834 4.70834 0.00000 0.00000 0.00000 + 53 3S 1.68741 1.68741 0.00000 0.00000 0.00000 + 54 4PX 0.00647 0.01654 -0.01978 0.01978 0.00000 + 55 4PY -0.01654 -0.01654 -0.01978 0.00000 0.01978 + 56 4PZ 0.01654 0.00647 0.00000 -0.01978 0.01978 + 57 5PX 0.17716 0.87879 0.82605 -0.82605 0.00000 + 58 5PY -0.87879 -0.87879 0.82605 0.00000 -0.82605 + 59 5PZ 0.87879 0.17716 0.00000 0.82605 -0.82605 + 26 27 28 29 30 + (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.56743 0.60722 0.60722 0.60722 0.66711 + 1 1 C 1S -0.16476 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.13076 0.00000 0.00000 0.00000 0.00000 + 3 3S 11.75518 0.00000 0.00000 0.00000 0.00000 + 4 4S 6.32260 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.19589 0.00000 + 6 5PY 0.00000 0.19589 0.00000 0.00000 0.15245 + 7 5PZ 0.00000 0.00000 0.19589 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 3.95609 0.00000 + 9 6PY 0.00000 3.95609 0.00000 0.00000 -6.64470 + 10 6PZ 0.00000 0.00000 3.95609 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.91735 0.00000 + 12 7PY 0.00000 0.91735 0.00000 0.00000 0.42052 + 13 7PZ 0.00000 0.00000 0.91735 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.05070 0.00000 0.00000 0.00905 + 16 8D-1 0.00000 0.00000 0.00000 0.05070 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.05070 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 -1.55893 0.00000 0.00000 -2.61234 + 21 9D-1 0.00000 0.00000 0.00000 -1.55893 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -1.55893 0.00000 0.00000 + 24 2 H 1S -0.01712 -0.08730 -0.08730 -0.08730 -0.02818 + 25 2S -3.79664 -2.57200 -2.57200 -2.57200 10.64287 + 26 3S -0.70919 -0.81311 -0.81311 -0.81311 -0.47016 + 27 4PX 0.00189 0.00248 0.00248 0.00714 -0.01453 + 28 4PY 0.00189 0.00714 0.00248 0.00248 0.03279 + 29 4PZ 0.00189 0.00248 0.00714 0.00248 -0.01453 + 30 5PX 0.93337 1.29151 1.29151 0.22493 -1.80924 + 31 5PY 0.93337 0.22493 1.29151 1.29151 -3.78361 + 32 5PZ 0.93337 1.29151 0.22493 1.29151 -1.80924 + 33 3 H 1S -0.01712 0.08730 -0.08730 0.08730 0.02818 + 34 2S -3.79664 2.57200 -2.57200 2.57200 -10.64287 + 35 3S -0.70919 0.81311 -0.81311 0.81311 0.47016 + 36 4PX -0.00189 0.00248 -0.00248 0.00714 -0.01453 + 37 4PY -0.00189 0.00714 -0.00248 0.00248 0.03279 + 38 4PZ 0.00189 -0.00248 0.00714 -0.00248 0.01453 + 39 5PX -0.93337 1.29151 -1.29151 0.22493 -1.80924 + 40 5PY -0.93337 0.22493 -1.29151 1.29151 -3.78361 + 41 5PZ 0.93337 -1.29151 0.22493 -1.29151 1.80924 + 42 4 H 1S -0.01712 0.08730 0.08730 -0.08730 0.02818 + 43 2S -3.79664 2.57200 2.57200 -2.57200 -10.64287 + 44 3S -0.70919 0.81311 0.81311 -0.81311 0.47016 + 45 4PX 0.00189 -0.00248 -0.00248 0.00714 0.01453 + 46 4PY -0.00189 0.00714 0.00248 -0.00248 0.03279 + 47 4PZ -0.00189 0.00248 0.00714 -0.00248 -0.01453 + 48 5PX 0.93337 -1.29151 -1.29151 0.22493 1.80924 + 49 5PY -0.93337 0.22493 1.29151 -1.29151 -3.78361 + 50 5PZ -0.93337 1.29151 0.22493 -1.29151 -1.80924 + 51 5 H 1S -0.01712 -0.08730 0.08730 0.08730 -0.02818 + 52 2S -3.79664 -2.57200 2.57200 2.57200 10.64287 + 53 3S -0.70919 -0.81311 0.81311 0.81311 -0.47016 + 54 4PX -0.00189 -0.00248 0.00248 0.00714 0.01453 + 55 4PY 0.00189 0.00714 -0.00248 -0.00248 0.03279 + 56 4PZ -0.00189 -0.00248 0.00714 0.00248 0.01453 + 57 5PX -0.93337 -1.29151 1.29151 0.22493 1.80924 + 58 5PY 0.93337 0.22493 -1.29151 -1.29151 -3.78361 + 59 5PZ -0.93337 -1.29151 0.22493 1.29151 1.80924 + 31 32 33 34 35 + (T2)--V (T2)--V (E)--V (E)--V (T2)--V + Eigenvalues -- 0.66711 0.66711 0.73355 0.73355 0.98623 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.15245 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.79450 + 7 5PZ 0.15245 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -6.64470 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 2.32802 + 10 6PZ -6.64470 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.42052 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.17907 + 13 7PZ 0.42052 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00159 -0.02792 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.37323 + 16 8D-1 0.00000 0.00905 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.02792 -0.00159 0.00000 + 18 8D-2 0.00905 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.22664 3.98882 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -1.21980 + 21 9D-1 0.00000 -2.61234 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 3.98882 0.22664 0.00000 + 23 9D-2 -2.61234 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02818 -0.02818 0.00000 0.00000 0.27196 + 25 2S 10.64287 10.64287 0.00000 0.00000 -0.30850 + 26 3S -0.47016 -0.47016 0.00000 0.00000 0.18345 + 27 4PX -0.01453 0.03279 0.00739 -0.00372 0.14109 + 28 4PY -0.01453 -0.01453 -0.00692 -0.00454 0.05111 + 29 4PZ 0.03279 -0.01453 -0.00047 0.00826 0.14109 + 30 5PX -1.80924 -3.78361 -1.37805 0.69453 0.21295 + 31 5PY -1.80924 -1.80924 1.29051 0.84616 -0.67291 + 32 5PZ -3.78361 -1.80924 0.08754 -1.54069 0.21295 + 33 3 H 1S -0.02818 0.02818 0.00000 0.00000 -0.27196 + 34 2S 10.64287 -10.64287 0.00000 0.00000 0.30850 + 35 3S -0.47016 0.47016 0.00000 0.00000 -0.18345 + 36 4PX 0.01453 0.03279 -0.00739 0.00372 0.14109 + 37 4PY 0.01453 -0.01453 0.00692 0.00454 0.05111 + 38 4PZ 0.03279 0.01453 -0.00047 0.00826 -0.14109 + 39 5PX 1.80924 -3.78361 1.37805 -0.69453 0.21295 + 40 5PY 1.80924 -1.80924 -1.29051 -0.84616 -0.67291 + 41 5PZ -3.78361 1.80924 0.08754 -1.54069 -0.21295 + 42 4 H 1S 0.02818 -0.02818 0.00000 0.00000 -0.27196 + 43 2S -10.64287 10.64287 0.00000 0.00000 0.30850 + 44 3S 0.47016 -0.47016 0.00000 0.00000 -0.18345 + 45 4PX 0.01453 0.03279 0.00739 -0.00372 -0.14109 + 46 4PY -0.01453 0.01453 0.00692 0.00454 0.05111 + 47 4PZ 0.03279 0.01453 0.00047 -0.00826 0.14109 + 48 5PX 1.80924 -3.78361 -1.37805 0.69453 -0.21295 + 49 5PY -1.80924 1.80924 -1.29051 -0.84616 -0.67291 + 50 5PZ -3.78361 1.80924 -0.08754 1.54069 0.21295 + 51 5 H 1S 0.02818 0.02818 0.00000 0.00000 0.27196 + 52 2S -10.64287 -10.64287 0.00000 0.00000 -0.30850 + 53 3S 0.47016 0.47016 0.00000 0.00000 0.18345 + 54 4PX -0.01453 0.03279 -0.00739 0.00372 -0.14109 + 55 4PY 0.01453 0.01453 -0.00692 -0.00454 0.05111 + 56 4PZ 0.03279 -0.01453 0.00047 -0.00826 -0.14109 + 57 5PX -1.80924 -3.78361 1.37805 -0.69453 -0.21295 + 58 5PY 1.80924 1.80924 1.29051 0.84616 -0.67291 + 59 5PZ -3.78361 -1.80924 -0.08754 1.54069 -0.21295 + 36 37 38 39 40 + (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.98623 0.98623 1.12279 1.34483 1.34483 + 1 1 C 1S 0.00000 0.00000 0.05925 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.69510 0.00000 0.00000 + 3 3S 0.00000 0.00000 2.50253 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.76396 0.00000 0.00000 + 5 5PX -0.79450 0.00000 0.00000 0.00000 -0.63054 + 6 5PY 0.00000 0.00000 0.00000 -0.63054 0.00000 + 7 5PZ 0.00000 -0.79450 0.00000 0.00000 0.00000 + 8 6PX 2.32802 0.00000 0.00000 0.00000 7.70224 + 9 6PY 0.00000 0.00000 0.00000 7.70224 0.00000 + 10 6PZ 0.00000 2.32802 0.00000 0.00000 0.00000 + 11 7PX 0.17907 0.00000 0.00000 0.00000 1.60538 + 12 7PY 0.00000 0.00000 0.00000 1.60538 0.00000 + 13 7PZ 0.00000 0.17907 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.40565 0.00000 + 16 8D-1 0.37323 0.00000 0.00000 0.00000 -0.40565 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.37323 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 2.27399 0.00000 + 21 9D-1 -1.21980 0.00000 0.00000 0.00000 2.27399 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -1.21980 0.00000 0.00000 0.00000 + 24 2 H 1S 0.27196 0.27196 0.70151 -0.59942 -0.59942 + 25 2S -0.30850 -0.30850 -2.00407 -6.30193 -6.30193 + 26 3S 0.18345 0.18345 -0.43232 -0.82762 -0.82762 + 27 4PX 0.05111 0.14109 0.10748 -0.01971 0.10727 + 28 4PY 0.14109 0.14109 0.10748 0.10727 -0.01971 + 29 4PZ 0.14109 0.05111 0.10748 -0.01971 -0.01971 + 30 5PX -0.67291 0.21295 -0.01171 1.02370 0.80108 + 31 5PY 0.21295 0.21295 -0.01171 0.80108 1.02370 + 32 5PZ 0.21295 -0.67291 -0.01171 1.02370 1.02370 + 33 3 H 1S -0.27196 0.27196 0.70151 0.59942 0.59942 + 34 2S 0.30850 -0.30850 -2.00407 6.30193 6.30193 + 35 3S -0.18345 0.18345 -0.43232 0.82762 0.82762 + 36 4PX 0.05111 -0.14109 -0.10748 -0.01971 0.10727 + 37 4PY 0.14109 -0.14109 -0.10748 0.10727 -0.01971 + 38 4PZ -0.14109 0.05111 0.10748 0.01971 0.01971 + 39 5PX -0.67291 -0.21295 0.01171 1.02370 0.80108 + 40 5PY 0.21295 -0.21295 0.01171 0.80108 1.02370 + 41 5PZ -0.21295 -0.67291 -0.01171 -1.02370 -1.02370 + 42 4 H 1S 0.27196 -0.27196 0.70151 0.59942 -0.59942 + 43 2S -0.30850 0.30850 -2.00407 6.30193 -6.30193 + 44 3S 0.18345 -0.18345 -0.43232 0.82762 -0.82762 + 45 4PX 0.05111 -0.14109 0.10748 0.01971 0.10727 + 46 4PY -0.14109 0.14109 -0.10748 0.10727 0.01971 + 47 4PZ -0.14109 0.05111 -0.10748 -0.01971 0.01971 + 48 5PX -0.67291 -0.21295 -0.01171 -1.02370 0.80108 + 49 5PY -0.21295 0.21295 0.01171 0.80108 -1.02370 + 50 5PZ -0.21295 -0.67291 0.01171 1.02370 -1.02370 + 51 5 H 1S -0.27196 -0.27196 0.70151 -0.59942 0.59942 + 52 2S 0.30850 0.30850 -2.00407 -6.30193 6.30193 + 53 3S -0.18345 -0.18345 -0.43232 -0.82762 0.82762 + 54 4PX 0.05111 0.14109 -0.10748 0.01971 0.10727 + 55 4PY -0.14109 -0.14109 0.10748 0.10727 0.01971 + 56 4PZ 0.14109 0.05111 -0.10748 0.01971 -0.01971 + 57 5PX -0.67291 0.21295 0.01171 -1.02370 0.80108 + 58 5PY -0.21295 -0.21295 -0.01171 0.80108 -1.02370 + 59 5PZ 0.21295 -0.67291 0.01171 -1.02370 1.02370 + 41 42 43 44 45 + (T2)--V (E)--V (E)--V (T1)--V (T1)--V + Eigenvalues -- 1.34483 1.74040 1.74040 1.88901 1.88901 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.63054 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 7.70224 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 1.60538 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00246 -0.91333 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.91333 -0.00246 0.00000 0.00000 + 18 8D-2 -0.40565 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00828 3.07426 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 3.07426 0.00828 0.00000 0.00000 + 23 9D-2 2.27399 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.59942 0.00000 0.00000 0.00000 0.00000 + 25 2S -6.30193 0.00000 0.00000 0.00000 0.00000 + 26 3S -0.82762 0.00000 0.00000 0.00000 0.00000 + 27 4PX -0.01971 -0.21769 0.12490 0.40892 0.40892 + 28 4PY -0.01971 0.21701 0.12607 -0.40892 0.00000 + 29 4PZ 0.10727 0.00068 -0.25098 0.00000 -0.40892 + 30 5PX 1.02370 -0.82966 0.47603 -0.34808 -0.34808 + 31 5PY 1.02370 0.82708 0.48049 0.34808 0.00000 + 32 5PZ 0.80108 0.00258 -0.95652 0.00000 0.34808 + 33 3 H 1S -0.59942 0.00000 0.00000 0.00000 0.00000 + 34 2S -6.30193 0.00000 0.00000 0.00000 0.00000 + 35 3S -0.82762 0.00000 0.00000 0.00000 0.00000 + 36 4PX 0.01971 0.21769 -0.12490 -0.40892 0.40892 + 37 4PY 0.01971 -0.21701 -0.12607 0.40892 0.00000 + 38 4PZ 0.10727 0.00068 -0.25098 0.00000 0.40892 + 39 5PX -1.02370 0.82966 -0.47603 0.34808 -0.34808 + 40 5PY -1.02370 -0.82708 -0.48049 -0.34808 0.00000 + 41 5PZ 0.80108 0.00258 -0.95652 0.00000 -0.34808 + 42 4 H 1S 0.59942 0.00000 0.00000 0.00000 0.00000 + 43 2S 6.30193 0.00000 0.00000 0.00000 0.00000 + 44 3S 0.82762 0.00000 0.00000 0.00000 0.00000 + 45 4PX 0.01971 -0.21769 0.12490 -0.40892 -0.40892 + 46 4PY -0.01971 -0.21701 -0.12607 -0.40892 0.00000 + 47 4PZ 0.10727 -0.00068 0.25098 0.00000 -0.40892 + 48 5PX -1.02370 -0.82966 0.47603 0.34808 0.34808 + 49 5PY 1.02370 -0.82708 -0.48049 0.34808 0.00000 + 50 5PZ 0.80108 -0.00258 0.95652 0.00000 0.34808 + 51 5 H 1S 0.59942 0.00000 0.00000 0.00000 0.00000 + 52 2S 6.30193 0.00000 0.00000 0.00000 0.00000 + 53 3S 0.82762 0.00000 0.00000 0.00000 0.00000 + 54 4PX -0.01971 0.21769 -0.12490 0.40892 -0.40892 + 55 4PY 0.01971 0.21701 0.12607 0.40892 0.00000 + 56 4PZ 0.10727 -0.00068 0.25098 0.00000 0.40892 + 57 5PX 1.02370 0.82966 -0.47603 -0.34808 0.34808 + 58 5PY -1.02370 0.82708 0.48049 -0.34808 0.00000 + 59 5PZ 0.80108 -0.00258 0.95652 0.00000 -0.34808 + 46 47 48 49 50 + (T1)--V (A1)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 1.88901 1.98568 2.20795 2.20795 2.20795 + 1 1 C 1S 0.00000 -0.27427 0.00000 0.00000 0.00000 + 2 2S 0.00000 -3.01902 0.00000 0.00000 0.00000 + 3 3S 0.00000 19.02377 0.00000 0.00000 0.00000 + 4 4S 0.00000 5.79220 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.47460 + 6 5PY 0.00000 0.00000 -0.47460 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.47460 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 7.51223 + 9 6PY 0.00000 0.00000 7.51223 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 7.51223 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.48362 + 12 7PY 0.00000 0.00000 0.48362 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.48362 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.39387 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.39387 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.39387 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 1.44130 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 1.44130 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 1.44130 0.00000 + 24 2 H 1S 0.00000 -0.67784 -0.73835 -0.73835 -0.73835 + 25 2S 0.00000 -4.88386 -6.34634 -6.34634 -6.34634 + 26 3S 0.00000 -0.55574 -0.16789 -0.16789 -0.16789 + 27 4PX 0.00000 0.06956 -0.01368 -0.01368 -0.47060 + 28 4PY 0.40892 0.06956 -0.47060 -0.01368 -0.01368 + 29 4PZ -0.40892 0.06956 -0.01368 -0.47060 -0.01368 + 30 5PX 0.00000 0.94232 1.23165 1.23165 1.37565 + 31 5PY -0.34808 0.94232 1.37565 1.23165 1.23165 + 32 5PZ 0.34808 0.94232 1.23165 1.37565 1.23165 + 33 3 H 1S 0.00000 -0.67784 0.73835 -0.73835 0.73835 + 34 2S 0.00000 -4.88386 6.34634 -6.34634 6.34634 + 35 3S 0.00000 -0.55574 0.16789 -0.16789 0.16789 + 36 4PX 0.00000 -0.06956 -0.01368 0.01368 -0.47060 + 37 4PY 0.40892 -0.06956 -0.47060 0.01368 -0.01368 + 38 4PZ 0.40892 0.06956 0.01368 -0.47060 0.01368 + 39 5PX 0.00000 -0.94232 1.23165 -1.23165 1.37565 + 40 5PY -0.34808 -0.94232 1.37565 -1.23165 1.23165 + 41 5PZ -0.34808 0.94232 -1.23165 1.37565 -1.23165 + 42 4 H 1S 0.00000 -0.67784 0.73835 0.73835 -0.73835 + 43 2S 0.00000 -4.88386 6.34634 6.34634 -6.34634 + 44 3S 0.00000 -0.55574 0.16789 0.16789 -0.16789 + 45 4PX 0.00000 0.06956 0.01368 0.01368 -0.47060 + 46 4PY -0.40892 -0.06956 -0.47060 -0.01368 0.01368 + 47 4PZ 0.40892 -0.06956 -0.01368 -0.47060 0.01368 + 48 5PX 0.00000 0.94232 -1.23165 -1.23165 1.37565 + 49 5PY 0.34808 -0.94232 1.37565 1.23165 -1.23165 + 50 5PZ -0.34808 -0.94232 1.23165 1.37565 -1.23165 + 51 5 H 1S 0.00000 -0.67784 -0.73835 0.73835 0.73835 + 52 2S 0.00000 -4.88386 -6.34634 6.34634 6.34634 + 53 3S 0.00000 -0.55574 -0.16789 0.16789 0.16789 + 54 4PX 0.00000 -0.06956 0.01368 -0.01368 -0.47060 + 55 4PY -0.40892 0.06956 -0.47060 0.01368 0.01368 + 56 4PZ -0.40892 -0.06956 0.01368 -0.47060 -0.01368 + 57 5PX 0.00000 -0.94232 -1.23165 1.23165 1.37565 + 58 5PY 0.34808 0.94232 1.37565 -1.23165 -1.23165 + 59 5PZ 0.34808 -0.94232 -1.23165 1.37565 1.23165 + 51 52 53 54 55 + (T2)--V (T2)--V (T2)--V (E)--V (E)--V + Eigenvalues -- 2.28794 2.28794 2.28794 2.63095 2.63095 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX -0.50474 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.50474 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.50474 0.00000 0.00000 + 8 6PX -0.00133 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.00133 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.00133 0.00000 0.00000 + 11 7PX 0.50146 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.50146 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.50146 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.58300 1.07934 + 15 8D+1 0.00000 0.78182 0.00000 0.00000 0.00000 + 16 8D-1 0.78182 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 1.07934 -0.58300 + 18 8D-2 0.00000 0.00000 0.78182 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.06289 0.11644 + 20 9D+1 0.00000 -0.47713 0.00000 0.00000 0.00000 + 21 9D-1 -0.47713 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.11644 -0.06289 + 23 9D-2 0.00000 0.00000 -0.47713 0.00000 0.00000 + 24 2 H 1S -0.07847 -0.07847 -0.07847 0.00000 0.00000 + 25 2S 0.56968 0.56968 0.56968 0.00000 0.00000 + 26 3S -0.48099 -0.48099 -0.48099 0.00000 0.00000 + 27 4PX 0.33017 -0.34563 -0.34563 -0.30585 0.49668 + 28 4PY -0.34563 0.33017 -0.34563 0.58307 0.01653 + 29 4PZ -0.34563 -0.34563 0.33017 -0.27721 -0.51322 + 30 5PX -0.35783 0.13243 0.13243 0.03272 -0.05314 + 31 5PY 0.13243 -0.35783 0.13243 -0.06239 -0.00177 + 32 5PZ 0.13243 0.13243 -0.35783 0.02966 0.05491 + 33 3 H 1S 0.07847 0.07847 -0.07847 0.00000 0.00000 + 34 2S -0.56968 -0.56968 0.56968 0.00000 0.00000 + 35 3S 0.48099 0.48099 -0.48099 0.00000 0.00000 + 36 4PX 0.33017 -0.34563 0.34563 0.30585 -0.49668 + 37 4PY -0.34563 0.33017 0.34563 -0.58307 -0.01653 + 38 4PZ 0.34563 0.34563 0.33017 -0.27721 -0.51322 + 39 5PX -0.35783 0.13243 -0.13243 -0.03272 0.05314 + 40 5PY 0.13243 -0.35783 -0.13243 0.06239 0.00177 + 41 5PZ -0.13243 -0.13243 -0.35783 0.02966 0.05491 + 42 4 H 1S -0.07847 0.07847 0.07847 0.00000 0.00000 + 43 2S 0.56968 -0.56968 -0.56968 0.00000 0.00000 + 44 3S -0.48099 0.48099 0.48099 0.00000 0.00000 + 45 4PX 0.33017 0.34563 0.34563 -0.30585 0.49668 + 46 4PY 0.34563 0.33017 -0.34563 -0.58307 -0.01653 + 47 4PZ 0.34563 -0.34563 0.33017 0.27721 0.51322 + 48 5PX -0.35783 -0.13243 -0.13243 0.03272 -0.05314 + 49 5PY -0.13243 -0.35783 0.13243 0.06239 0.00177 + 50 5PZ -0.13243 0.13243 -0.35783 -0.02966 -0.05491 + 51 5 H 1S 0.07847 -0.07847 0.07847 0.00000 0.00000 + 52 2S -0.56968 0.56968 -0.56968 0.00000 0.00000 + 53 3S 0.48099 -0.48099 0.48099 0.00000 0.00000 + 54 4PX 0.33017 0.34563 -0.34563 0.30585 -0.49668 + 55 4PY 0.34563 0.33017 0.34563 0.58307 0.01653 + 56 4PZ -0.34563 0.34563 0.33017 0.27721 0.51322 + 57 5PX -0.35783 -0.13243 0.13243 -0.03272 0.05314 + 58 5PY -0.13243 -0.35783 -0.13243 -0.06239 -0.00177 + 59 5PZ 0.13243 -0.13243 -0.35783 -0.02966 -0.05491 + 56 57 58 59 + (A1)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 2.82285 2.92309 2.92309 2.92309 + 1 1 C 1S -0.06417 0.00000 0.00000 0.00000 + 2 2S 1.36848 0.00000 0.00000 0.00000 + 3 3S 2.73280 0.00000 0.00000 0.00000 + 4 4S 1.70493 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 1.21990 + 6 5PY 0.00000 0.00000 1.21990 0.00000 + 7 5PZ 0.00000 1.21990 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 2.69149 + 9 6PY 0.00000 0.00000 2.69149 0.00000 + 10 6PZ 0.00000 2.69149 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.37312 + 12 7PY 0.00000 0.00000 0.37312 0.00000 + 13 7PZ 0.00000 0.37312 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 1.66514 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 1.66514 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 1.66514 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 -0.27481 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.27481 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -0.27481 0.00000 0.00000 + 24 2 H 1S -0.58569 -1.08312 -1.08312 -1.08312 + 25 2S -0.98156 -0.90171 -0.90171 -0.90171 + 26 3S -0.13649 -0.11040 -0.11040 -0.11040 + 27 4PX 0.49341 0.44340 0.44340 0.54466 + 28 4PY 0.49341 0.44340 0.54466 0.44340 + 29 4PZ 0.49341 0.54466 0.44340 0.44340 + 30 5PX -0.00024 0.25181 0.25181 -0.31781 + 31 5PY -0.00024 0.25181 -0.31781 0.25181 + 32 5PZ -0.00024 -0.31781 0.25181 0.25181 + 33 3 H 1S -0.58569 -1.08312 1.08312 1.08312 + 34 2S -0.98156 -0.90171 0.90171 0.90171 + 35 3S -0.13649 -0.11040 0.11040 0.11040 + 36 4PX -0.49341 -0.44340 0.44340 0.54466 + 37 4PY -0.49341 -0.44340 0.54466 0.44340 + 38 4PZ 0.49341 0.54466 -0.44340 -0.44340 + 39 5PX 0.00024 -0.25181 0.25181 -0.31781 + 40 5PY 0.00024 -0.25181 -0.31781 0.25181 + 41 5PZ -0.00024 -0.31781 -0.25181 -0.25181 + 42 4 H 1S -0.58569 1.08312 1.08312 -1.08312 + 43 2S -0.98156 0.90171 0.90171 -0.90171 + 44 3S -0.13649 0.11040 0.11040 -0.11040 + 45 4PX 0.49341 -0.44340 -0.44340 0.54466 + 46 4PY -0.49341 0.44340 0.54466 -0.44340 + 47 4PZ -0.49341 0.54466 0.44340 -0.44340 + 48 5PX -0.00024 -0.25181 -0.25181 -0.31781 + 49 5PY 0.00024 0.25181 -0.31781 -0.25181 + 50 5PZ 0.00024 -0.31781 0.25181 -0.25181 + 51 5 H 1S -0.58569 1.08312 -1.08312 1.08312 + 52 2S -0.98156 0.90171 -0.90171 0.90171 + 53 3S -0.13649 0.11040 -0.11040 0.11040 + 54 4PX -0.49341 0.44340 -0.44340 0.54466 + 55 4PY 0.49341 -0.44340 0.54466 -0.44340 + 56 4PZ -0.49341 0.54466 -0.44340 0.44340 + 57 5PX 0.00024 0.25181 -0.25181 -0.31781 + 58 5PY -0.00024 -0.25181 -0.31781 -0.25181 + 59 5PZ 0.00024 -0.31781 -0.25181 0.25181 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03002 + 2 2S -0.04883 0.13917 + 3 3S -0.05419 0.04851 0.01828 + 4 4S -0.00893 0.00041 0.00047 0.00008 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18146 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04683 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00539 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.01175 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01188 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736 + 25 2S -0.00142 0.01771 0.00600 0.00001 0.08067 + 26 3S 0.00065 0.00034 0.00009 -0.00001 0.00788 + 27 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076 + 28 4PY 0.00296 -0.00555 -0.00197 -0.00003 -0.00500 + 29 4PZ 0.00296 -0.00555 -0.00197 -0.00003 -0.00500 + 30 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015 + 31 5PY 0.00041 -0.00344 -0.00117 0.00000 -0.00764 + 32 5PZ 0.00041 -0.00344 -0.00117 0.00000 -0.00764 + 33 3 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736 + 34 2S -0.00142 0.01771 0.00600 0.00001 -0.08067 + 35 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788 + 36 4PX -0.00296 0.00555 0.00197 0.00003 0.00076 + 37 4PY -0.00296 0.00555 0.00197 0.00003 -0.00500 + 38 4PZ 0.00296 -0.00555 -0.00197 -0.00003 0.00500 + 39 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015 + 40 5PY -0.00041 0.00344 0.00117 0.00000 -0.00764 + 41 5PZ 0.00041 -0.00344 -0.00117 0.00000 0.00764 + 42 4 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736 + 43 2S -0.00142 0.01771 0.00600 0.00001 0.08067 + 44 3S 0.00065 0.00034 0.00009 -0.00001 0.00788 + 45 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076 + 46 4PY -0.00296 0.00555 0.00197 0.00003 0.00500 + 47 4PZ -0.00296 0.00555 0.00197 0.00003 0.00500 + 48 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015 + 49 5PY -0.00041 0.00344 0.00117 0.00000 0.00764 + 50 5PZ -0.00041 0.00344 0.00117 0.00000 0.00764 + 51 5 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736 + 52 2S -0.00142 0.01771 0.00600 0.00001 -0.08067 + 53 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788 + 54 4PX -0.00296 0.00555 0.00197 0.00003 0.00076 + 55 4PY 0.00296 -0.00555 -0.00197 -0.00003 0.00500 + 56 4PZ -0.00296 0.00555 0.00197 0.00003 -0.00500 + 57 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015 + 58 5PY 0.00041 -0.00344 -0.00117 0.00000 0.00764 + 59 5PZ -0.00041 0.00344 0.00117 0.00000 -0.00764 + 6 7 8 9 10 + 6 5PY 0.18146 + 7 5PZ 0.00000 0.18146 + 8 6PX 0.00000 0.00000 0.01208 + 9 6PY 0.04683 0.00000 0.00000 0.01208 + 10 6PZ 0.00000 0.04683 0.00000 0.00000 0.01208 + 11 7PX 0.00000 0.00000 -0.00139 0.00000 0.00000 + 12 7PY -0.00539 0.00000 0.00000 -0.00139 0.00000 + 13 7PZ 0.00000 -0.00539 0.00000 0.00000 -0.00139 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.01175 0.00000 0.00000 0.00303 0.00000 + 16 8D-1 0.00000 0.00000 0.00303 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.01175 0.00000 0.00000 0.00303 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 -0.01188 0.00000 0.00000 -0.00307 0.00000 + 21 9D-1 0.00000 0.00000 -0.00307 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -0.01188 0.00000 0.00000 -0.00307 + 24 2 H 1S 0.09736 0.09736 0.02513 0.02513 0.02513 + 25 2S 0.08067 0.08067 0.02082 0.02082 0.02082 + 26 3S 0.00788 0.00788 0.00203 0.00203 0.00203 + 27 4PX -0.00500 -0.00500 0.00020 -0.00129 -0.00129 + 28 4PY 0.00076 -0.00500 -0.00129 0.00020 -0.00129 + 29 4PZ -0.00500 0.00076 -0.00129 -0.00129 0.00020 + 30 5PX -0.00764 -0.00764 -0.00262 -0.00197 -0.00197 + 31 5PY -0.01015 -0.00764 -0.00197 -0.00262 -0.00197 + 32 5PZ -0.00764 -0.01015 -0.00197 -0.00197 -0.00262 + 33 3 H 1S -0.09736 0.09736 -0.02513 -0.02513 0.02513 + 34 2S -0.08067 0.08067 -0.02082 -0.02082 0.02082 + 35 3S -0.00788 0.00788 -0.00203 -0.00203 0.00203 + 36 4PX -0.00500 0.00500 0.00020 -0.00129 0.00129 + 37 4PY 0.00076 0.00500 -0.00129 0.00020 0.00129 + 38 4PZ 0.00500 0.00076 0.00129 0.00129 0.00020 + 39 5PX -0.00764 0.00764 -0.00262 -0.00197 0.00197 + 40 5PY -0.01015 0.00764 -0.00197 -0.00262 0.00197 + 41 5PZ 0.00764 -0.01015 0.00197 0.00197 -0.00262 + 42 4 H 1S -0.09736 -0.09736 0.02513 -0.02513 -0.02513 + 43 2S -0.08067 -0.08067 0.02082 -0.02082 -0.02082 + 44 3S -0.00788 -0.00788 0.00203 -0.00203 -0.00203 + 45 4PX 0.00500 0.00500 0.00020 0.00129 0.00129 + 46 4PY 0.00076 -0.00500 0.00129 0.00020 -0.00129 + 47 4PZ -0.00500 0.00076 0.00129 -0.00129 0.00020 + 48 5PX 0.00764 0.00764 -0.00262 0.00197 0.00197 + 49 5PY -0.01015 -0.00764 0.00197 -0.00262 -0.00197 + 50 5PZ -0.00764 -0.01015 0.00197 -0.00197 -0.00262 + 51 5 H 1S 0.09736 -0.09736 -0.02513 0.02513 -0.02513 + 52 2S 0.08067 -0.08067 -0.02082 0.02082 -0.02082 + 53 3S 0.00788 -0.00788 -0.00203 0.00203 -0.00203 + 54 4PX 0.00500 -0.00500 0.00020 0.00129 -0.00129 + 55 4PY 0.00076 0.00500 0.00129 0.00020 0.00129 + 56 4PZ 0.00500 0.00076 -0.00129 0.00129 0.00020 + 57 5PX 0.00764 -0.00764 -0.00262 0.00197 -0.00197 + 58 5PY -0.01015 0.00764 0.00197 -0.00262 0.00197 + 59 5PZ 0.00764 -0.01015 -0.00197 0.00197 -0.00262 + 11 12 13 14 15 + 11 7PX 0.00016 + 12 7PY 0.00000 0.00016 + 13 7PZ 0.00000 0.00000 0.00016 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.00035 0.00000 0.00000 0.00076 + 16 8D-1 -0.00035 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.00035 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00035 0.00000 0.00000 -0.00077 + 21 9D-1 0.00035 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00035 0.00000 0.00000 + 24 2 H 1S -0.00289 -0.00289 -0.00289 0.00000 0.00630 + 25 2S -0.00240 -0.00240 -0.00240 0.00000 0.00522 + 26 3S -0.00023 -0.00023 -0.00023 0.00000 0.00051 + 27 4PX -0.00002 0.00015 0.00015 0.00000 -0.00032 + 28 4PY 0.00015 -0.00002 0.00015 0.00000 0.00005 + 29 4PZ 0.00015 0.00015 -0.00002 0.00000 -0.00032 + 30 5PX 0.00030 0.00023 0.00023 0.00000 -0.00049 + 31 5PY 0.00023 0.00030 0.00023 0.00000 -0.00066 + 32 5PZ 0.00023 0.00023 0.00030 0.00000 -0.00049 + 33 3 H 1S 0.00289 0.00289 -0.00289 0.00000 -0.00630 + 34 2S 0.00240 0.00240 -0.00240 0.00000 -0.00522 + 35 3S 0.00023 0.00023 -0.00023 0.00000 -0.00051 + 36 4PX -0.00002 0.00015 -0.00015 0.00000 -0.00032 + 37 4PY 0.00015 -0.00002 -0.00015 0.00000 0.00005 + 38 4PZ -0.00015 -0.00015 -0.00002 0.00000 0.00032 + 39 5PX 0.00030 0.00023 -0.00023 0.00000 -0.00049 + 40 5PY 0.00023 0.00030 -0.00023 0.00000 -0.00066 + 41 5PZ -0.00023 -0.00023 0.00030 0.00000 0.00049 + 42 4 H 1S -0.00289 0.00289 0.00289 0.00000 -0.00630 + 43 2S -0.00240 0.00240 0.00240 0.00000 -0.00522 + 44 3S -0.00023 0.00023 0.00023 0.00000 -0.00051 + 45 4PX -0.00002 -0.00015 -0.00015 0.00000 0.00032 + 46 4PY -0.00015 -0.00002 0.00015 0.00000 0.00005 + 47 4PZ -0.00015 0.00015 -0.00002 0.00000 -0.00032 + 48 5PX 0.00030 -0.00023 -0.00023 0.00000 0.00049 + 49 5PY -0.00023 0.00030 0.00023 0.00000 -0.00066 + 50 5PZ -0.00023 0.00023 0.00030 0.00000 -0.00049 + 51 5 H 1S 0.00289 -0.00289 0.00289 0.00000 0.00630 + 52 2S 0.00240 -0.00240 0.00240 0.00000 0.00522 + 53 3S 0.00023 -0.00023 0.00023 0.00000 0.00051 + 54 4PX -0.00002 -0.00015 0.00015 0.00000 0.00032 + 55 4PY -0.00015 -0.00002 -0.00015 0.00000 0.00005 + 56 4PZ 0.00015 -0.00015 -0.00002 0.00000 0.00032 + 57 5PX 0.00030 -0.00023 0.00023 0.00000 0.00049 + 58 5PY -0.00023 0.00030 -0.00023 0.00000 -0.00066 + 59 5PZ 0.00023 -0.00023 0.00030 0.00000 0.00049 + 16 17 18 19 20 + 16 8D-1 0.00076 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00076 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00078 + 21 9D-1 -0.00077 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00077 0.00000 0.00000 + 24 2 H 1S 0.00630 0.00000 0.00630 0.00000 -0.00638 + 25 2S 0.00522 0.00000 0.00522 0.00000 -0.00528 + 26 3S 0.00051 0.00000 0.00051 0.00000 -0.00052 + 27 4PX 0.00005 0.00000 -0.00032 0.00000 0.00033 + 28 4PY -0.00032 0.00000 -0.00032 0.00000 -0.00005 + 29 4PZ -0.00032 0.00000 0.00005 0.00000 0.00033 + 30 5PX -0.00066 0.00000 -0.00049 0.00000 0.00050 + 31 5PY -0.00049 0.00000 -0.00049 0.00000 0.00066 + 32 5PZ -0.00049 0.00000 -0.00066 0.00000 0.00050 + 33 3 H 1S -0.00630 0.00000 0.00630 0.00000 0.00638 + 34 2S -0.00522 0.00000 0.00522 0.00000 0.00528 + 35 3S -0.00051 0.00000 0.00051 0.00000 0.00052 + 36 4PX 0.00005 0.00000 0.00032 0.00000 0.00033 + 37 4PY -0.00032 0.00000 0.00032 0.00000 -0.00005 + 38 4PZ 0.00032 0.00000 0.00005 0.00000 -0.00033 + 39 5PX -0.00066 0.00000 0.00049 0.00000 0.00050 + 40 5PY -0.00049 0.00000 0.00049 0.00000 0.00066 + 41 5PZ 0.00049 0.00000 -0.00066 0.00000 -0.00050 + 42 4 H 1S 0.00630 0.00000 -0.00630 0.00000 0.00638 + 43 2S 0.00522 0.00000 -0.00522 0.00000 0.00528 + 44 3S 0.00051 0.00000 -0.00051 0.00000 0.00052 + 45 4PX 0.00005 0.00000 0.00032 0.00000 -0.00033 + 46 4PY 0.00032 0.00000 -0.00032 0.00000 -0.00005 + 47 4PZ 0.00032 0.00000 0.00005 0.00000 0.00033 + 48 5PX -0.00066 0.00000 0.00049 0.00000 -0.00050 + 49 5PY 0.00049 0.00000 -0.00049 0.00000 0.00066 + 50 5PZ 0.00049 0.00000 -0.00066 0.00000 0.00050 + 51 5 H 1S -0.00630 0.00000 -0.00630 0.00000 -0.00638 + 52 2S -0.00522 0.00000 -0.00522 0.00000 -0.00528 + 53 3S -0.00051 0.00000 -0.00051 0.00000 -0.00052 + 54 4PX 0.00005 0.00000 -0.00032 0.00000 -0.00033 + 55 4PY 0.00032 0.00000 0.00032 0.00000 -0.00005 + 56 4PZ -0.00032 0.00000 0.00005 0.00000 -0.00033 + 57 5PX -0.00066 0.00000 -0.00049 0.00000 -0.00050 + 58 5PY 0.00049 0.00000 0.00049 0.00000 0.00066 + 59 5PZ -0.00049 0.00000 -0.00066 0.00000 -0.00050 + 21 22 23 24 25 + 21 9D-1 0.00078 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00078 + 24 2 H 1S -0.00638 0.00000 -0.00638 0.19173 + 25 2S -0.00528 0.00000 -0.00528 0.13868 0.10988 + 26 3S -0.00052 0.00000 -0.00052 0.01285 0.01056 + 27 4PX -0.00005 0.00000 0.00033 -0.00774 -0.00481 + 28 4PY 0.00033 0.00000 0.00033 -0.00774 -0.00481 + 29 4PZ 0.00033 0.00000 -0.00005 -0.00774 -0.00481 + 30 5PX 0.00066 0.00000 0.00050 -0.01536 -0.01174 + 31 5PY 0.00050 0.00000 0.00050 -0.01536 -0.01174 + 32 5PZ 0.00050 0.00000 0.00066 -0.01536 -0.01174 + 33 3 H 1S 0.00638 0.00000 -0.00638 -0.01723 -0.03446 + 34 2S 0.00528 0.00000 -0.00528 -0.03446 -0.03359 + 35 3S 0.00052 0.00000 -0.00052 -0.00407 -0.00346 + 36 4PX -0.00005 0.00000 -0.00033 0.00320 0.00104 + 37 4PY 0.00033 0.00000 -0.00033 0.00320 0.00104 + 38 4PZ -0.00033 0.00000 -0.00005 0.00298 0.00408 + 39 5PX 0.00066 0.00000 -0.00050 -0.00373 -0.00407 + 40 5PY 0.00050 0.00000 -0.00050 -0.00373 -0.00407 + 41 5PZ -0.00050 0.00000 0.00066 0.00104 0.00184 + 42 4 H 1S -0.00638 0.00000 0.00638 -0.01723 -0.03446 + 43 2S -0.00528 0.00000 0.00528 -0.03446 -0.03359 + 44 3S -0.00052 0.00000 0.00052 -0.00407 -0.00346 + 45 4PX -0.00005 0.00000 -0.00033 0.00298 0.00408 + 46 4PY -0.00033 0.00000 0.00033 0.00320 0.00104 + 47 4PZ -0.00033 0.00000 -0.00005 0.00320 0.00104 + 48 5PX 0.00066 0.00000 -0.00050 0.00104 0.00184 + 49 5PY -0.00050 0.00000 0.00050 -0.00373 -0.00407 + 50 5PZ -0.00050 0.00000 0.00066 -0.00373 -0.00407 + 51 5 H 1S 0.00638 0.00000 0.00638 -0.01723 -0.03446 + 52 2S 0.00528 0.00000 0.00528 -0.03446 -0.03359 + 53 3S 0.00052 0.00000 0.00052 -0.00407 -0.00346 + 54 4PX -0.00005 0.00000 0.00033 0.00320 0.00104 + 55 4PY -0.00033 0.00000 -0.00033 0.00298 0.00408 + 56 4PZ 0.00033 0.00000 -0.00005 0.00320 0.00104 + 57 5PX 0.00066 0.00000 0.00050 -0.00373 -0.00407 + 58 5PY -0.00050 0.00000 -0.00050 0.00104 0.00184 + 59 5PZ 0.00050 0.00000 0.00066 -0.00373 -0.00407 + 26 27 28 29 30 + 26 3S 0.00103 + 27 4PX -0.00041 0.00050 + 28 4PY -0.00041 0.00032 0.00050 + 29 4PZ -0.00041 0.00032 0.00032 0.00050 + 30 5PX -0.00111 0.00051 0.00059 0.00059 0.00130 + 31 5PY -0.00111 0.00059 0.00051 0.00059 0.00126 + 32 5PZ -0.00111 0.00059 0.00059 0.00051 0.00126 + 33 3 H 1S -0.00407 -0.00320 -0.00320 0.00298 0.00373 + 34 2S -0.00346 -0.00104 -0.00104 0.00408 0.00407 + 35 3S -0.00034 -0.00005 -0.00005 0.00045 0.00043 + 36 4PX 0.00005 -0.00022 -0.00040 -0.00009 -0.00018 + 37 4PY 0.00005 -0.00040 -0.00022 -0.00009 -0.00010 + 38 4PZ 0.00045 0.00009 0.00009 -0.00005 -0.00039 + 39 5PX -0.00043 -0.00018 -0.00010 0.00039 0.00048 + 40 5PY -0.00043 -0.00010 -0.00018 0.00039 0.00045 + 41 5PZ 0.00021 0.00024 0.00024 -0.00033 -0.00024 + 42 4 H 1S -0.00407 0.00298 -0.00320 -0.00320 0.00104 + 43 2S -0.00346 0.00408 -0.00104 -0.00104 0.00184 + 44 3S -0.00034 0.00045 -0.00005 -0.00005 0.00021 + 45 4PX 0.00045 -0.00005 0.00009 0.00009 -0.00033 + 46 4PY 0.00005 -0.00009 -0.00022 -0.00040 -0.00024 + 47 4PZ 0.00005 -0.00009 -0.00040 -0.00022 -0.00024 + 48 5PX 0.00021 -0.00033 0.00024 0.00024 0.00001 + 49 5PY -0.00043 0.00039 -0.00018 -0.00010 0.00024 + 50 5PZ -0.00043 0.00039 -0.00010 -0.00018 0.00024 + 51 5 H 1S -0.00407 -0.00320 0.00298 -0.00320 0.00373 + 52 2S -0.00346 -0.00104 0.00408 -0.00104 0.00407 + 53 3S -0.00034 -0.00005 0.00045 -0.00005 0.00043 + 54 4PX 0.00005 -0.00022 -0.00009 -0.00040 -0.00018 + 55 4PY 0.00045 0.00009 -0.00005 0.00009 -0.00039 + 56 4PZ 0.00005 -0.00040 -0.00009 -0.00022 -0.00010 + 57 5PX -0.00043 -0.00018 0.00039 -0.00010 0.00048 + 58 5PY 0.00021 0.00024 -0.00033 0.00024 -0.00024 + 59 5PZ -0.00043 -0.00010 0.00039 -0.00018 0.00045 + 31 32 33 34 35 + 31 5PY 0.00130 + 32 5PZ 0.00126 0.00130 + 33 3 H 1S 0.00373 0.00104 0.19173 + 34 2S 0.00407 0.00184 0.13868 0.10988 + 35 3S 0.00043 0.00021 0.01285 0.01056 0.00103 + 36 4PX -0.00010 -0.00024 0.00774 0.00481 0.00041 + 37 4PY -0.00018 -0.00024 0.00774 0.00481 0.00041 + 38 4PZ -0.00039 -0.00033 -0.00774 -0.00481 -0.00041 + 39 5PX 0.00045 0.00024 0.01536 0.01174 0.00111 + 40 5PY 0.00048 0.00024 0.01536 0.01174 0.00111 + 41 5PZ -0.00024 0.00001 -0.01536 -0.01174 -0.00111 + 42 4 H 1S 0.00373 0.00373 -0.01723 -0.03446 -0.00407 + 43 2S 0.00407 0.00407 -0.03446 -0.03359 -0.00346 + 44 3S 0.00043 0.00043 -0.00407 -0.00346 -0.00034 + 45 4PX -0.00039 -0.00039 -0.00320 -0.00104 -0.00005 + 46 4PY -0.00018 -0.00010 -0.00298 -0.00408 -0.00045 + 47 4PZ -0.00010 -0.00018 0.00320 0.00104 0.00005 + 48 5PX -0.00024 -0.00024 0.00373 0.00407 0.00043 + 49 5PY 0.00048 0.00045 -0.00104 -0.00184 -0.00021 + 50 5PZ 0.00045 0.00048 -0.00373 -0.00407 -0.00043 + 51 5 H 1S 0.00104 0.00373 -0.01723 -0.03446 -0.00407 + 52 2S 0.00184 0.00407 -0.03446 -0.03359 -0.00346 + 53 3S 0.00021 0.00043 -0.00407 -0.00346 -0.00034 + 54 4PX -0.00024 -0.00010 -0.00298 -0.00408 -0.00045 + 55 4PY -0.00033 -0.00039 -0.00320 -0.00104 -0.00005 + 56 4PZ -0.00024 -0.00018 0.00320 0.00104 0.00005 + 57 5PX 0.00024 0.00045 -0.00104 -0.00184 -0.00021 + 58 5PY 0.00001 -0.00024 0.00373 0.00407 0.00043 + 59 5PZ 0.00024 0.00048 -0.00373 -0.00407 -0.00043 + 36 37 38 39 40 + 36 4PX 0.00050 + 37 4PY 0.00032 0.00050 + 38 4PZ -0.00032 -0.00032 0.00050 + 39 5PX 0.00051 0.00059 -0.00059 0.00130 + 40 5PY 0.00059 0.00051 -0.00059 0.00126 0.00130 + 41 5PZ -0.00059 -0.00059 0.00051 -0.00126 -0.00126 + 42 4 H 1S 0.00320 -0.00298 -0.00320 -0.00373 -0.00104 + 43 2S 0.00104 -0.00408 -0.00104 -0.00407 -0.00184 + 44 3S 0.00005 -0.00045 -0.00005 -0.00043 -0.00021 + 45 4PX -0.00022 -0.00009 0.00040 -0.00018 -0.00024 + 46 4PY 0.00009 -0.00005 -0.00009 -0.00039 -0.00033 + 47 4PZ 0.00040 0.00009 -0.00022 0.00010 0.00024 + 48 5PX -0.00018 0.00039 0.00010 0.00048 0.00024 + 49 5PY 0.00024 -0.00033 -0.00024 -0.00024 0.00001 + 50 5PZ 0.00010 -0.00039 -0.00018 -0.00045 -0.00024 + 51 5 H 1S -0.00298 0.00320 -0.00320 -0.00104 -0.00373 + 52 2S -0.00408 0.00104 -0.00104 -0.00184 -0.00407 + 53 3S -0.00045 0.00005 -0.00005 -0.00021 -0.00043 + 54 4PX -0.00005 0.00009 -0.00009 -0.00033 -0.00039 + 55 4PY -0.00009 -0.00022 0.00040 -0.00024 -0.00018 + 56 4PZ 0.00009 0.00040 -0.00022 0.00024 0.00010 + 57 5PX -0.00033 0.00024 -0.00024 0.00001 -0.00024 + 58 5PY 0.00039 -0.00018 0.00010 0.00024 0.00048 + 59 5PZ -0.00039 0.00010 -0.00018 -0.00024 -0.00045 + 41 42 43 44 45 + 41 5PZ 0.00130 + 42 4 H 1S 0.00373 0.19173 + 43 2S 0.00407 0.13868 0.10988 + 44 3S 0.00043 0.01285 0.01056 0.00103 + 45 4PX 0.00010 -0.00774 -0.00481 -0.00041 0.00050 + 46 4PY 0.00039 0.00774 0.00481 0.00041 -0.00032 + 47 4PZ -0.00018 0.00774 0.00481 0.00041 -0.00032 + 48 5PX -0.00045 -0.01536 -0.01174 -0.00111 0.00051 + 49 5PY 0.00024 0.01536 0.01174 0.00111 -0.00059 + 50 5PZ 0.00048 0.01536 0.01174 0.00111 -0.00059 + 51 5 H 1S 0.00373 -0.01723 -0.03446 -0.00407 -0.00320 + 52 2S 0.00407 -0.03446 -0.03359 -0.00346 -0.00104 + 53 3S 0.00043 -0.00407 -0.00346 -0.00034 -0.00005 + 54 4PX 0.00039 0.00320 0.00104 0.00005 -0.00022 + 55 4PY 0.00010 -0.00320 -0.00104 -0.00005 0.00040 + 56 4PZ -0.00018 -0.00298 -0.00408 -0.00045 -0.00009 + 57 5PX 0.00024 -0.00373 -0.00407 -0.00043 -0.00018 + 58 5PY -0.00045 0.00373 0.00407 0.00043 0.00010 + 59 5PZ 0.00048 -0.00104 -0.00184 -0.00021 -0.00024 + 46 47 48 49 50 + 46 4PY 0.00050 + 47 4PZ 0.00032 0.00050 + 48 5PX -0.00059 -0.00059 0.00130 + 49 5PY 0.00051 0.00059 -0.00126 0.00130 + 50 5PZ 0.00059 0.00051 -0.00126 0.00126 0.00130 + 51 5 H 1S 0.00320 -0.00298 0.00373 -0.00373 -0.00104 + 52 2S 0.00104 -0.00408 0.00407 -0.00407 -0.00184 + 53 3S 0.00005 -0.00045 0.00043 -0.00043 -0.00021 + 54 4PX 0.00040 0.00009 -0.00018 0.00010 0.00024 + 55 4PY -0.00022 -0.00009 0.00010 -0.00018 -0.00024 + 56 4PZ 0.00009 -0.00005 0.00039 -0.00039 -0.00033 + 57 5PX 0.00010 -0.00039 0.00048 -0.00045 -0.00024 + 58 5PY -0.00018 0.00039 -0.00045 0.00048 0.00024 + 59 5PZ 0.00024 -0.00033 0.00024 -0.00024 0.00001 + 51 52 53 54 55 + 51 5 H 1S 0.19173 + 52 2S 0.13868 0.10988 + 53 3S 0.01285 0.01056 0.00103 + 54 4PX 0.00774 0.00481 0.00041 0.00050 + 55 4PY -0.00774 -0.00481 -0.00041 -0.00032 0.00050 + 56 4PZ 0.00774 0.00481 0.00041 0.00032 -0.00032 + 57 5PX 0.01536 0.01174 0.00111 0.00051 -0.00059 + 58 5PY -0.01536 -0.01174 -0.00111 -0.00059 0.00051 + 59 5PZ 0.01536 0.01174 0.00111 0.00059 -0.00059 + 56 57 58 59 + 56 4PZ 0.00050 + 57 5PX 0.00059 0.00130 + 58 5PY -0.00059 -0.00126 0.00130 + 59 5PZ 0.00051 0.00126 -0.00126 0.00130 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03002 + 2 2S -0.04883 0.13917 + 3 3S -0.05419 0.04851 0.01828 + 4 4S -0.00893 0.00041 0.00047 0.00008 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18146 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04683 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00539 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.01175 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01188 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736 + 25 2S -0.00142 0.01771 0.00600 0.00001 0.08067 + 26 3S 0.00065 0.00034 0.00009 -0.00001 0.00788 + 27 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076 + 28 4PY 0.00296 -0.00555 -0.00197 -0.00003 -0.00500 + 29 4PZ 0.00296 -0.00555 -0.00197 -0.00003 -0.00500 + 30 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015 + 31 5PY 0.00041 -0.00344 -0.00117 0.00000 -0.00764 + 32 5PZ 0.00041 -0.00344 -0.00117 0.00000 -0.00764 + 33 3 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736 + 34 2S -0.00142 0.01771 0.00600 0.00001 -0.08067 + 35 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788 + 36 4PX -0.00296 0.00555 0.00197 0.00003 0.00076 + 37 4PY -0.00296 0.00555 0.00197 0.00003 -0.00500 + 38 4PZ 0.00296 -0.00555 -0.00197 -0.00003 0.00500 + 39 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015 + 40 5PY -0.00041 0.00344 0.00117 0.00000 -0.00764 + 41 5PZ 0.00041 -0.00344 -0.00117 0.00000 0.00764 + 42 4 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736 + 43 2S -0.00142 0.01771 0.00600 0.00001 0.08067 + 44 3S 0.00065 0.00034 0.00009 -0.00001 0.00788 + 45 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076 + 46 4PY -0.00296 0.00555 0.00197 0.00003 0.00500 + 47 4PZ -0.00296 0.00555 0.00197 0.00003 0.00500 + 48 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015 + 49 5PY -0.00041 0.00344 0.00117 0.00000 0.00764 + 50 5PZ -0.00041 0.00344 0.00117 0.00000 0.00764 + 51 5 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736 + 52 2S -0.00142 0.01771 0.00600 0.00001 -0.08067 + 53 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788 + 54 4PX -0.00296 0.00555 0.00197 0.00003 0.00076 + 55 4PY 0.00296 -0.00555 -0.00197 -0.00003 0.00500 + 56 4PZ -0.00296 0.00555 0.00197 0.00003 -0.00500 + 57 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015 + 58 5PY 0.00041 -0.00344 -0.00117 0.00000 0.00764 + 59 5PZ -0.00041 0.00344 0.00117 0.00000 -0.00764 + 6 7 8 9 10 + 6 5PY 0.18146 + 7 5PZ 0.00000 0.18146 + 8 6PX 0.00000 0.00000 0.01208 + 9 6PY 0.04683 0.00000 0.00000 0.01208 + 10 6PZ 0.00000 0.04683 0.00000 0.00000 0.01208 + 11 7PX 0.00000 0.00000 -0.00139 0.00000 0.00000 + 12 7PY -0.00539 0.00000 0.00000 -0.00139 0.00000 + 13 7PZ 0.00000 -0.00539 0.00000 0.00000 -0.00139 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.01175 0.00000 0.00000 0.00303 0.00000 + 16 8D-1 0.00000 0.00000 0.00303 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.01175 0.00000 0.00000 0.00303 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 -0.01188 0.00000 0.00000 -0.00307 0.00000 + 21 9D-1 0.00000 0.00000 -0.00307 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -0.01188 0.00000 0.00000 -0.00307 + 24 2 H 1S 0.09736 0.09736 0.02513 0.02513 0.02513 + 25 2S 0.08067 0.08067 0.02082 0.02082 0.02082 + 26 3S 0.00788 0.00788 0.00203 0.00203 0.00203 + 27 4PX -0.00500 -0.00500 0.00020 -0.00129 -0.00129 + 28 4PY 0.00076 -0.00500 -0.00129 0.00020 -0.00129 + 29 4PZ -0.00500 0.00076 -0.00129 -0.00129 0.00020 + 30 5PX -0.00764 -0.00764 -0.00262 -0.00197 -0.00197 + 31 5PY -0.01015 -0.00764 -0.00197 -0.00262 -0.00197 + 32 5PZ -0.00764 -0.01015 -0.00197 -0.00197 -0.00262 + 33 3 H 1S -0.09736 0.09736 -0.02513 -0.02513 0.02513 + 34 2S -0.08067 0.08067 -0.02082 -0.02082 0.02082 + 35 3S -0.00788 0.00788 -0.00203 -0.00203 0.00203 + 36 4PX -0.00500 0.00500 0.00020 -0.00129 0.00129 + 37 4PY 0.00076 0.00500 -0.00129 0.00020 0.00129 + 38 4PZ 0.00500 0.00076 0.00129 0.00129 0.00020 + 39 5PX -0.00764 0.00764 -0.00262 -0.00197 0.00197 + 40 5PY -0.01015 0.00764 -0.00197 -0.00262 0.00197 + 41 5PZ 0.00764 -0.01015 0.00197 0.00197 -0.00262 + 42 4 H 1S -0.09736 -0.09736 0.02513 -0.02513 -0.02513 + 43 2S -0.08067 -0.08067 0.02082 -0.02082 -0.02082 + 44 3S -0.00788 -0.00788 0.00203 -0.00203 -0.00203 + 45 4PX 0.00500 0.00500 0.00020 0.00129 0.00129 + 46 4PY 0.00076 -0.00500 0.00129 0.00020 -0.00129 + 47 4PZ -0.00500 0.00076 0.00129 -0.00129 0.00020 + 48 5PX 0.00764 0.00764 -0.00262 0.00197 0.00197 + 49 5PY -0.01015 -0.00764 0.00197 -0.00262 -0.00197 + 50 5PZ -0.00764 -0.01015 0.00197 -0.00197 -0.00262 + 51 5 H 1S 0.09736 -0.09736 -0.02513 0.02513 -0.02513 + 52 2S 0.08067 -0.08067 -0.02082 0.02082 -0.02082 + 53 3S 0.00788 -0.00788 -0.00203 0.00203 -0.00203 + 54 4PX 0.00500 -0.00500 0.00020 0.00129 -0.00129 + 55 4PY 0.00076 0.00500 0.00129 0.00020 0.00129 + 56 4PZ 0.00500 0.00076 -0.00129 0.00129 0.00020 + 57 5PX 0.00764 -0.00764 -0.00262 0.00197 -0.00197 + 58 5PY -0.01015 0.00764 0.00197 -0.00262 0.00197 + 59 5PZ 0.00764 -0.01015 -0.00197 0.00197 -0.00262 + 11 12 13 14 15 + 11 7PX 0.00016 + 12 7PY 0.00000 0.00016 + 13 7PZ 0.00000 0.00000 0.00016 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.00035 0.00000 0.00000 0.00076 + 16 8D-1 -0.00035 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.00035 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00035 0.00000 0.00000 -0.00077 + 21 9D-1 0.00035 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00035 0.00000 0.00000 + 24 2 H 1S -0.00289 -0.00289 -0.00289 0.00000 0.00630 + 25 2S -0.00240 -0.00240 -0.00240 0.00000 0.00522 + 26 3S -0.00023 -0.00023 -0.00023 0.00000 0.00051 + 27 4PX -0.00002 0.00015 0.00015 0.00000 -0.00032 + 28 4PY 0.00015 -0.00002 0.00015 0.00000 0.00005 + 29 4PZ 0.00015 0.00015 -0.00002 0.00000 -0.00032 + 30 5PX 0.00030 0.00023 0.00023 0.00000 -0.00049 + 31 5PY 0.00023 0.00030 0.00023 0.00000 -0.00066 + 32 5PZ 0.00023 0.00023 0.00030 0.00000 -0.00049 + 33 3 H 1S 0.00289 0.00289 -0.00289 0.00000 -0.00630 + 34 2S 0.00240 0.00240 -0.00240 0.00000 -0.00522 + 35 3S 0.00023 0.00023 -0.00023 0.00000 -0.00051 + 36 4PX -0.00002 0.00015 -0.00015 0.00000 -0.00032 + 37 4PY 0.00015 -0.00002 -0.00015 0.00000 0.00005 + 38 4PZ -0.00015 -0.00015 -0.00002 0.00000 0.00032 + 39 5PX 0.00030 0.00023 -0.00023 0.00000 -0.00049 + 40 5PY 0.00023 0.00030 -0.00023 0.00000 -0.00066 + 41 5PZ -0.00023 -0.00023 0.00030 0.00000 0.00049 + 42 4 H 1S -0.00289 0.00289 0.00289 0.00000 -0.00630 + 43 2S -0.00240 0.00240 0.00240 0.00000 -0.00522 + 44 3S -0.00023 0.00023 0.00023 0.00000 -0.00051 + 45 4PX -0.00002 -0.00015 -0.00015 0.00000 0.00032 + 46 4PY -0.00015 -0.00002 0.00015 0.00000 0.00005 + 47 4PZ -0.00015 0.00015 -0.00002 0.00000 -0.00032 + 48 5PX 0.00030 -0.00023 -0.00023 0.00000 0.00049 + 49 5PY -0.00023 0.00030 0.00023 0.00000 -0.00066 + 50 5PZ -0.00023 0.00023 0.00030 0.00000 -0.00049 + 51 5 H 1S 0.00289 -0.00289 0.00289 0.00000 0.00630 + 52 2S 0.00240 -0.00240 0.00240 0.00000 0.00522 + 53 3S 0.00023 -0.00023 0.00023 0.00000 0.00051 + 54 4PX -0.00002 -0.00015 0.00015 0.00000 0.00032 + 55 4PY -0.00015 -0.00002 -0.00015 0.00000 0.00005 + 56 4PZ 0.00015 -0.00015 -0.00002 0.00000 0.00032 + 57 5PX 0.00030 -0.00023 0.00023 0.00000 0.00049 + 58 5PY -0.00023 0.00030 -0.00023 0.00000 -0.00066 + 59 5PZ 0.00023 -0.00023 0.00030 0.00000 0.00049 + 16 17 18 19 20 + 16 8D-1 0.00076 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00076 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00078 + 21 9D-1 -0.00077 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00077 0.00000 0.00000 + 24 2 H 1S 0.00630 0.00000 0.00630 0.00000 -0.00638 + 25 2S 0.00522 0.00000 0.00522 0.00000 -0.00528 + 26 3S 0.00051 0.00000 0.00051 0.00000 -0.00052 + 27 4PX 0.00005 0.00000 -0.00032 0.00000 0.00033 + 28 4PY -0.00032 0.00000 -0.00032 0.00000 -0.00005 + 29 4PZ -0.00032 0.00000 0.00005 0.00000 0.00033 + 30 5PX -0.00066 0.00000 -0.00049 0.00000 0.00050 + 31 5PY -0.00049 0.00000 -0.00049 0.00000 0.00066 + 32 5PZ -0.00049 0.00000 -0.00066 0.00000 0.00050 + 33 3 H 1S -0.00630 0.00000 0.00630 0.00000 0.00638 + 34 2S -0.00522 0.00000 0.00522 0.00000 0.00528 + 35 3S -0.00051 0.00000 0.00051 0.00000 0.00052 + 36 4PX 0.00005 0.00000 0.00032 0.00000 0.00033 + 37 4PY -0.00032 0.00000 0.00032 0.00000 -0.00005 + 38 4PZ 0.00032 0.00000 0.00005 0.00000 -0.00033 + 39 5PX -0.00066 0.00000 0.00049 0.00000 0.00050 + 40 5PY -0.00049 0.00000 0.00049 0.00000 0.00066 + 41 5PZ 0.00049 0.00000 -0.00066 0.00000 -0.00050 + 42 4 H 1S 0.00630 0.00000 -0.00630 0.00000 0.00638 + 43 2S 0.00522 0.00000 -0.00522 0.00000 0.00528 + 44 3S 0.00051 0.00000 -0.00051 0.00000 0.00052 + 45 4PX 0.00005 0.00000 0.00032 0.00000 -0.00033 + 46 4PY 0.00032 0.00000 -0.00032 0.00000 -0.00005 + 47 4PZ 0.00032 0.00000 0.00005 0.00000 0.00033 + 48 5PX -0.00066 0.00000 0.00049 0.00000 -0.00050 + 49 5PY 0.00049 0.00000 -0.00049 0.00000 0.00066 + 50 5PZ 0.00049 0.00000 -0.00066 0.00000 0.00050 + 51 5 H 1S -0.00630 0.00000 -0.00630 0.00000 -0.00638 + 52 2S -0.00522 0.00000 -0.00522 0.00000 -0.00528 + 53 3S -0.00051 0.00000 -0.00051 0.00000 -0.00052 + 54 4PX 0.00005 0.00000 -0.00032 0.00000 -0.00033 + 55 4PY 0.00032 0.00000 0.00032 0.00000 -0.00005 + 56 4PZ -0.00032 0.00000 0.00005 0.00000 -0.00033 + 57 5PX -0.00066 0.00000 -0.00049 0.00000 -0.00050 + 58 5PY 0.00049 0.00000 0.00049 0.00000 0.00066 + 59 5PZ -0.00049 0.00000 -0.00066 0.00000 -0.00050 + 21 22 23 24 25 + 21 9D-1 0.00078 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00078 + 24 2 H 1S -0.00638 0.00000 -0.00638 0.19173 + 25 2S -0.00528 0.00000 -0.00528 0.13868 0.10988 + 26 3S -0.00052 0.00000 -0.00052 0.01285 0.01056 + 27 4PX -0.00005 0.00000 0.00033 -0.00774 -0.00481 + 28 4PY 0.00033 0.00000 0.00033 -0.00774 -0.00481 + 29 4PZ 0.00033 0.00000 -0.00005 -0.00774 -0.00481 + 30 5PX 0.00066 0.00000 0.00050 -0.01536 -0.01174 + 31 5PY 0.00050 0.00000 0.00050 -0.01536 -0.01174 + 32 5PZ 0.00050 0.00000 0.00066 -0.01536 -0.01174 + 33 3 H 1S 0.00638 0.00000 -0.00638 -0.01723 -0.03446 + 34 2S 0.00528 0.00000 -0.00528 -0.03446 -0.03359 + 35 3S 0.00052 0.00000 -0.00052 -0.00407 -0.00346 + 36 4PX -0.00005 0.00000 -0.00033 0.00320 0.00104 + 37 4PY 0.00033 0.00000 -0.00033 0.00320 0.00104 + 38 4PZ -0.00033 0.00000 -0.00005 0.00298 0.00408 + 39 5PX 0.00066 0.00000 -0.00050 -0.00373 -0.00407 + 40 5PY 0.00050 0.00000 -0.00050 -0.00373 -0.00407 + 41 5PZ -0.00050 0.00000 0.00066 0.00104 0.00184 + 42 4 H 1S -0.00638 0.00000 0.00638 -0.01723 -0.03446 + 43 2S -0.00528 0.00000 0.00528 -0.03446 -0.03359 + 44 3S -0.00052 0.00000 0.00052 -0.00407 -0.00346 + 45 4PX -0.00005 0.00000 -0.00033 0.00298 0.00408 + 46 4PY -0.00033 0.00000 0.00033 0.00320 0.00104 + 47 4PZ -0.00033 0.00000 -0.00005 0.00320 0.00104 + 48 5PX 0.00066 0.00000 -0.00050 0.00104 0.00184 + 49 5PY -0.00050 0.00000 0.00050 -0.00373 -0.00407 + 50 5PZ -0.00050 0.00000 0.00066 -0.00373 -0.00407 + 51 5 H 1S 0.00638 0.00000 0.00638 -0.01723 -0.03446 + 52 2S 0.00528 0.00000 0.00528 -0.03446 -0.03359 + 53 3S 0.00052 0.00000 0.00052 -0.00407 -0.00346 + 54 4PX -0.00005 0.00000 0.00033 0.00320 0.00104 + 55 4PY -0.00033 0.00000 -0.00033 0.00298 0.00408 + 56 4PZ 0.00033 0.00000 -0.00005 0.00320 0.00104 + 57 5PX 0.00066 0.00000 0.00050 -0.00373 -0.00407 + 58 5PY -0.00050 0.00000 -0.00050 0.00104 0.00184 + 59 5PZ 0.00050 0.00000 0.00066 -0.00373 -0.00407 + 26 27 28 29 30 + 26 3S 0.00103 + 27 4PX -0.00041 0.00050 + 28 4PY -0.00041 0.00032 0.00050 + 29 4PZ -0.00041 0.00032 0.00032 0.00050 + 30 5PX -0.00111 0.00051 0.00059 0.00059 0.00130 + 31 5PY -0.00111 0.00059 0.00051 0.00059 0.00126 + 32 5PZ -0.00111 0.00059 0.00059 0.00051 0.00126 + 33 3 H 1S -0.00407 -0.00320 -0.00320 0.00298 0.00373 + 34 2S -0.00346 -0.00104 -0.00104 0.00408 0.00407 + 35 3S -0.00034 -0.00005 -0.00005 0.00045 0.00043 + 36 4PX 0.00005 -0.00022 -0.00040 -0.00009 -0.00018 + 37 4PY 0.00005 -0.00040 -0.00022 -0.00009 -0.00010 + 38 4PZ 0.00045 0.00009 0.00009 -0.00005 -0.00039 + 39 5PX -0.00043 -0.00018 -0.00010 0.00039 0.00048 + 40 5PY -0.00043 -0.00010 -0.00018 0.00039 0.00045 + 41 5PZ 0.00021 0.00024 0.00024 -0.00033 -0.00024 + 42 4 H 1S -0.00407 0.00298 -0.00320 -0.00320 0.00104 + 43 2S -0.00346 0.00408 -0.00104 -0.00104 0.00184 + 44 3S -0.00034 0.00045 -0.00005 -0.00005 0.00021 + 45 4PX 0.00045 -0.00005 0.00009 0.00009 -0.00033 + 46 4PY 0.00005 -0.00009 -0.00022 -0.00040 -0.00024 + 47 4PZ 0.00005 -0.00009 -0.00040 -0.00022 -0.00024 + 48 5PX 0.00021 -0.00033 0.00024 0.00024 0.00001 + 49 5PY -0.00043 0.00039 -0.00018 -0.00010 0.00024 + 50 5PZ -0.00043 0.00039 -0.00010 -0.00018 0.00024 + 51 5 H 1S -0.00407 -0.00320 0.00298 -0.00320 0.00373 + 52 2S -0.00346 -0.00104 0.00408 -0.00104 0.00407 + 53 3S -0.00034 -0.00005 0.00045 -0.00005 0.00043 + 54 4PX 0.00005 -0.00022 -0.00009 -0.00040 -0.00018 + 55 4PY 0.00045 0.00009 -0.00005 0.00009 -0.00039 + 56 4PZ 0.00005 -0.00040 -0.00009 -0.00022 -0.00010 + 57 5PX -0.00043 -0.00018 0.00039 -0.00010 0.00048 + 58 5PY 0.00021 0.00024 -0.00033 0.00024 -0.00024 + 59 5PZ -0.00043 -0.00010 0.00039 -0.00018 0.00045 + 31 32 33 34 35 + 31 5PY 0.00130 + 32 5PZ 0.00126 0.00130 + 33 3 H 1S 0.00373 0.00104 0.19173 + 34 2S 0.00407 0.00184 0.13868 0.10988 + 35 3S 0.00043 0.00021 0.01285 0.01056 0.00103 + 36 4PX -0.00010 -0.00024 0.00774 0.00481 0.00041 + 37 4PY -0.00018 -0.00024 0.00774 0.00481 0.00041 + 38 4PZ -0.00039 -0.00033 -0.00774 -0.00481 -0.00041 + 39 5PX 0.00045 0.00024 0.01536 0.01174 0.00111 + 40 5PY 0.00048 0.00024 0.01536 0.01174 0.00111 + 41 5PZ -0.00024 0.00001 -0.01536 -0.01174 -0.00111 + 42 4 H 1S 0.00373 0.00373 -0.01723 -0.03446 -0.00407 + 43 2S 0.00407 0.00407 -0.03446 -0.03359 -0.00346 + 44 3S 0.00043 0.00043 -0.00407 -0.00346 -0.00034 + 45 4PX -0.00039 -0.00039 -0.00320 -0.00104 -0.00005 + 46 4PY -0.00018 -0.00010 -0.00298 -0.00408 -0.00045 + 47 4PZ -0.00010 -0.00018 0.00320 0.00104 0.00005 + 48 5PX -0.00024 -0.00024 0.00373 0.00407 0.00043 + 49 5PY 0.00048 0.00045 -0.00104 -0.00184 -0.00021 + 50 5PZ 0.00045 0.00048 -0.00373 -0.00407 -0.00043 + 51 5 H 1S 0.00104 0.00373 -0.01723 -0.03446 -0.00407 + 52 2S 0.00184 0.00407 -0.03446 -0.03359 -0.00346 + 53 3S 0.00021 0.00043 -0.00407 -0.00346 -0.00034 + 54 4PX -0.00024 -0.00010 -0.00298 -0.00408 -0.00045 + 55 4PY -0.00033 -0.00039 -0.00320 -0.00104 -0.00005 + 56 4PZ -0.00024 -0.00018 0.00320 0.00104 0.00005 + 57 5PX 0.00024 0.00045 -0.00104 -0.00184 -0.00021 + 58 5PY 0.00001 -0.00024 0.00373 0.00407 0.00043 + 59 5PZ 0.00024 0.00048 -0.00373 -0.00407 -0.00043 + 36 37 38 39 40 + 36 4PX 0.00050 + 37 4PY 0.00032 0.00050 + 38 4PZ -0.00032 -0.00032 0.00050 + 39 5PX 0.00051 0.00059 -0.00059 0.00130 + 40 5PY 0.00059 0.00051 -0.00059 0.00126 0.00130 + 41 5PZ -0.00059 -0.00059 0.00051 -0.00126 -0.00126 + 42 4 H 1S 0.00320 -0.00298 -0.00320 -0.00373 -0.00104 + 43 2S 0.00104 -0.00408 -0.00104 -0.00407 -0.00184 + 44 3S 0.00005 -0.00045 -0.00005 -0.00043 -0.00021 + 45 4PX -0.00022 -0.00009 0.00040 -0.00018 -0.00024 + 46 4PY 0.00009 -0.00005 -0.00009 -0.00039 -0.00033 + 47 4PZ 0.00040 0.00009 -0.00022 0.00010 0.00024 + 48 5PX -0.00018 0.00039 0.00010 0.00048 0.00024 + 49 5PY 0.00024 -0.00033 -0.00024 -0.00024 0.00001 + 50 5PZ 0.00010 -0.00039 -0.00018 -0.00045 -0.00024 + 51 5 H 1S -0.00298 0.00320 -0.00320 -0.00104 -0.00373 + 52 2S -0.00408 0.00104 -0.00104 -0.00184 -0.00407 + 53 3S -0.00045 0.00005 -0.00005 -0.00021 -0.00043 + 54 4PX -0.00005 0.00009 -0.00009 -0.00033 -0.00039 + 55 4PY -0.00009 -0.00022 0.00040 -0.00024 -0.00018 + 56 4PZ 0.00009 0.00040 -0.00022 0.00024 0.00010 + 57 5PX -0.00033 0.00024 -0.00024 0.00001 -0.00024 + 58 5PY 0.00039 -0.00018 0.00010 0.00024 0.00048 + 59 5PZ -0.00039 0.00010 -0.00018 -0.00024 -0.00045 + 41 42 43 44 45 + 41 5PZ 0.00130 + 42 4 H 1S 0.00373 0.19173 + 43 2S 0.00407 0.13868 0.10988 + 44 3S 0.00043 0.01285 0.01056 0.00103 + 45 4PX 0.00010 -0.00774 -0.00481 -0.00041 0.00050 + 46 4PY 0.00039 0.00774 0.00481 0.00041 -0.00032 + 47 4PZ -0.00018 0.00774 0.00481 0.00041 -0.00032 + 48 5PX -0.00045 -0.01536 -0.01174 -0.00111 0.00051 + 49 5PY 0.00024 0.01536 0.01174 0.00111 -0.00059 + 50 5PZ 0.00048 0.01536 0.01174 0.00111 -0.00059 + 51 5 H 1S 0.00373 -0.01723 -0.03446 -0.00407 -0.00320 + 52 2S 0.00407 -0.03446 -0.03359 -0.00346 -0.00104 + 53 3S 0.00043 -0.00407 -0.00346 -0.00034 -0.00005 + 54 4PX 0.00039 0.00320 0.00104 0.00005 -0.00022 + 55 4PY 0.00010 -0.00320 -0.00104 -0.00005 0.00040 + 56 4PZ -0.00018 -0.00298 -0.00408 -0.00045 -0.00009 + 57 5PX 0.00024 -0.00373 -0.00407 -0.00043 -0.00018 + 58 5PY -0.00045 0.00373 0.00407 0.00043 0.00010 + 59 5PZ 0.00048 -0.00104 -0.00184 -0.00021 -0.00024 + 46 47 48 49 50 + 46 4PY 0.00050 + 47 4PZ 0.00032 0.00050 + 48 5PX -0.00059 -0.00059 0.00130 + 49 5PY 0.00051 0.00059 -0.00126 0.00130 + 50 5PZ 0.00059 0.00051 -0.00126 0.00126 0.00130 + 51 5 H 1S 0.00320 -0.00298 0.00373 -0.00373 -0.00104 + 52 2S 0.00104 -0.00408 0.00407 -0.00407 -0.00184 + 53 3S 0.00005 -0.00045 0.00043 -0.00043 -0.00021 + 54 4PX 0.00040 0.00009 -0.00018 0.00010 0.00024 + 55 4PY -0.00022 -0.00009 0.00010 -0.00018 -0.00024 + 56 4PZ 0.00009 -0.00005 0.00039 -0.00039 -0.00033 + 57 5PX 0.00010 -0.00039 0.00048 -0.00045 -0.00024 + 58 5PY -0.00018 0.00039 -0.00045 0.00048 0.00024 + 59 5PZ 0.00024 -0.00033 0.00024 -0.00024 0.00001 + 51 52 53 54 55 + 51 5 H 1S 0.19173 + 52 2S 0.13868 0.10988 + 53 3S 0.01285 0.01056 0.00103 + 54 4PX 0.00774 0.00481 0.00041 0.00050 + 55 4PY -0.00774 -0.00481 -0.00041 -0.00032 0.00050 + 56 4PZ 0.00774 0.00481 0.00041 0.00032 -0.00032 + 57 5PX 0.01536 0.01174 0.00111 0.00051 -0.00059 + 58 5PY -0.01536 -0.01174 -0.00111 -0.00059 0.00051 + 59 5PZ 0.01536 0.01174 0.00111 0.00059 -0.00059 + 56 57 58 59 + 56 4PZ 0.00050 + 57 5PX 0.00059 0.00130 + 58 5PY -0.00059 -0.00126 0.00130 + 59 5PZ 0.00051 0.00126 -0.00126 0.00130 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06003 + 2 2S -0.02013 0.27834 + 3 3S -0.01947 0.07766 0.03655 + 4 4S -0.00133 0.00035 0.00071 0.00015 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.36292 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04971 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00164 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420 + 25 2S -0.00025 0.01673 0.00882 0.00002 0.01950 + 26 3S 0.00006 0.00019 0.00010 -0.00001 0.00031 + 27 4PX -0.00034 0.00258 0.00056 0.00000 0.00002 + 28 4PY -0.00034 0.00258 0.00056 0.00000 0.00211 + 29 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211 + 30 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424 + 31 5PY -0.00007 0.00229 0.00081 0.00000 0.00153 + 32 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153 + 33 3 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420 + 34 2S -0.00025 0.01673 0.00882 0.00002 0.01950 + 35 3S 0.00006 0.00019 0.00010 -0.00001 0.00031 + 36 4PX -0.00034 0.00258 0.00056 0.00000 0.00002 + 37 4PY -0.00034 0.00258 0.00056 0.00000 0.00211 + 38 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211 + 39 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424 + 40 5PY -0.00007 0.00229 0.00081 0.00000 0.00153 + 41 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153 + 42 4 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420 + 43 2S -0.00025 0.01673 0.00882 0.00002 0.01950 + 44 3S 0.00006 0.00019 0.00010 -0.00001 0.00031 + 45 4PX -0.00034 0.00258 0.00056 0.00000 0.00002 + 46 4PY -0.00034 0.00258 0.00056 0.00000 0.00211 + 47 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211 + 48 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424 + 49 5PY -0.00007 0.00229 0.00081 0.00000 0.00153 + 50 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153 + 51 5 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420 + 52 2S -0.00025 0.01673 0.00882 0.00002 0.01950 + 53 3S 0.00006 0.00019 0.00010 -0.00001 0.00031 + 54 4PX -0.00034 0.00258 0.00056 0.00000 0.00002 + 55 4PY -0.00034 0.00258 0.00056 0.00000 0.00211 + 56 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211 + 57 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424 + 58 5PY -0.00007 0.00229 0.00081 0.00000 0.00153 + 59 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153 + 6 7 8 9 10 + 6 5PY 0.36292 + 7 5PZ 0.00000 0.36292 + 8 6PX 0.00000 0.00000 0.02417 + 9 6PY 0.04971 0.00000 0.00000 0.02417 + 10 6PZ 0.00000 0.04971 0.00000 0.00000 0.02417 + 11 7PX 0.00000 0.00000 -0.00167 0.00000 0.00000 + 12 7PY -0.00164 0.00000 0.00000 -0.00167 0.00000 + 13 7PZ 0.00000 -0.00164 0.00000 0.00000 -0.00167 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636 + 25 2S 0.01950 0.01950 0.01280 0.01280 0.01280 + 26 3S 0.00031 0.00031 0.00035 0.00035 0.00035 + 27 4PX 0.00211 0.00211 0.00007 0.00027 0.00027 + 28 4PY 0.00002 0.00211 0.00027 0.00007 0.00027 + 29 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007 + 30 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060 + 31 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060 + 32 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304 + 33 3 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636 + 34 2S 0.01950 0.01950 0.01280 0.01280 0.01280 + 35 3S 0.00031 0.00031 0.00035 0.00035 0.00035 + 36 4PX 0.00211 0.00211 0.00007 0.00027 0.00027 + 37 4PY 0.00002 0.00211 0.00027 0.00007 0.00027 + 38 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007 + 39 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060 + 40 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060 + 41 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304 + 42 4 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636 + 43 2S 0.01950 0.01950 0.01280 0.01280 0.01280 + 44 3S 0.00031 0.00031 0.00035 0.00035 0.00035 + 45 4PX 0.00211 0.00211 0.00007 0.00027 0.00027 + 46 4PY 0.00002 0.00211 0.00027 0.00007 0.00027 + 47 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007 + 48 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060 + 49 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060 + 50 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304 + 51 5 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636 + 52 2S 0.01950 0.01950 0.01280 0.01280 0.01280 + 53 3S 0.00031 0.00031 0.00035 0.00035 0.00035 + 54 4PX 0.00211 0.00211 0.00007 0.00027 0.00027 + 55 4PY 0.00002 0.00211 0.00027 0.00007 0.00027 + 56 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007 + 57 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060 + 58 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060 + 59 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304 + 11 12 13 14 15 + 11 7PX 0.00032 + 12 7PY 0.00000 0.00032 + 13 7PZ 0.00000 0.00000 0.00032 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00152 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00078 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00081 -0.00081 -0.00081 0.00000 0.00294 + 25 2S -0.00122 -0.00122 -0.00122 0.00000 0.00048 + 26 3S -0.00009 -0.00009 -0.00009 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 28 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 30 5PX 0.00030 -0.00002 -0.00002 0.00000 -0.00009 + 31 5PY -0.00002 0.00030 -0.00002 0.00000 0.00005 + 32 5PZ -0.00002 -0.00002 0.00030 0.00000 -0.00009 + 33 3 H 1S -0.00081 -0.00081 -0.00081 0.00000 0.00294 + 34 2S -0.00122 -0.00122 -0.00122 0.00000 0.00048 + 35 3S -0.00009 -0.00009 -0.00009 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 37 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 39 5PX 0.00030 -0.00002 -0.00002 0.00000 -0.00009 + 40 5PY -0.00002 0.00030 -0.00002 0.00000 0.00005 + 41 5PZ -0.00002 -0.00002 0.00030 0.00000 -0.00009 + 42 4 H 1S -0.00081 -0.00081 -0.00081 0.00000 0.00294 + 43 2S -0.00122 -0.00122 -0.00122 0.00000 0.00048 + 44 3S -0.00009 -0.00009 -0.00009 0.00000 0.00000 + 45 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 48 5PX 0.00030 -0.00002 -0.00002 0.00000 -0.00009 + 49 5PY -0.00002 0.00030 -0.00002 0.00000 0.00005 + 50 5PZ -0.00002 -0.00002 0.00030 0.00000 -0.00009 + 51 5 H 1S -0.00081 -0.00081 -0.00081 0.00000 0.00294 + 52 2S -0.00122 -0.00122 -0.00122 0.00000 0.00048 + 53 3S -0.00009 -0.00009 -0.00009 0.00000 0.00000 + 54 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 55 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 57 5PX 0.00030 -0.00002 -0.00002 0.00000 -0.00009 + 58 5PY -0.00002 0.00030 -0.00002 0.00000 0.00005 + 59 5PZ -0.00002 -0.00002 0.00030 0.00000 -0.00009 + 16 17 18 19 20 + 16 8D-1 0.00152 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00152 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00156 + 21 9D-1 -0.00078 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00078 0.00000 0.00000 + 24 2 H 1S 0.00294 0.00000 0.00294 0.00000 -0.00296 + 25 2S 0.00048 0.00000 0.00048 0.00000 -0.00135 + 26 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 27 4PX -0.00002 0.00000 -0.00002 0.00000 0.00009 + 28 4PY -0.00002 0.00000 -0.00002 0.00000 0.00001 + 29 4PZ -0.00002 0.00000 -0.00002 0.00000 0.00009 + 30 5PX 0.00005 0.00000 -0.00009 0.00000 0.00026 + 31 5PY -0.00009 0.00000 -0.00009 0.00000 -0.00009 + 32 5PZ -0.00009 0.00000 0.00005 0.00000 0.00026 + 33 3 H 1S 0.00294 0.00000 0.00294 0.00000 -0.00296 + 34 2S 0.00048 0.00000 0.00048 0.00000 -0.00135 + 35 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 36 4PX -0.00002 0.00000 -0.00002 0.00000 0.00009 + 37 4PY -0.00002 0.00000 -0.00002 0.00000 0.00001 + 38 4PZ -0.00002 0.00000 -0.00002 0.00000 0.00009 + 39 5PX 0.00005 0.00000 -0.00009 0.00000 0.00026 + 40 5PY -0.00009 0.00000 -0.00009 0.00000 -0.00009 + 41 5PZ -0.00009 0.00000 0.00005 0.00000 0.00026 + 42 4 H 1S 0.00294 0.00000 0.00294 0.00000 -0.00296 + 43 2S 0.00048 0.00000 0.00048 0.00000 -0.00135 + 44 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 45 4PX -0.00002 0.00000 -0.00002 0.00000 0.00009 + 46 4PY -0.00002 0.00000 -0.00002 0.00000 0.00001 + 47 4PZ -0.00002 0.00000 -0.00002 0.00000 0.00009 + 48 5PX 0.00005 0.00000 -0.00009 0.00000 0.00026 + 49 5PY -0.00009 0.00000 -0.00009 0.00000 -0.00009 + 50 5PZ -0.00009 0.00000 0.00005 0.00000 0.00026 + 51 5 H 1S 0.00294 0.00000 0.00294 0.00000 -0.00296 + 52 2S 0.00048 0.00000 0.00048 0.00000 -0.00135 + 53 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 54 4PX -0.00002 0.00000 -0.00002 0.00000 0.00009 + 55 4PY -0.00002 0.00000 -0.00002 0.00000 0.00001 + 56 4PZ -0.00002 0.00000 -0.00002 0.00000 0.00009 + 57 5PX 0.00005 0.00000 -0.00009 0.00000 0.00026 + 58 5PY -0.00009 0.00000 -0.00009 0.00000 -0.00009 + 59 5PZ -0.00009 0.00000 0.00005 0.00000 0.00026 + 21 22 23 24 25 + 21 9D-1 0.00156 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00156 + 24 2 H 1S -0.00296 0.00000 -0.00296 0.38347 + 25 2S -0.00135 0.00000 -0.00135 0.18996 0.21975 + 26 3S -0.00001 0.00000 -0.00001 0.00781 0.01494 + 27 4PX 0.00001 0.00000 0.00009 0.00000 0.00000 + 28 4PY 0.00009 0.00000 0.00009 0.00000 0.00000 + 29 4PZ 0.00009 0.00000 0.00001 0.00000 0.00000 + 30 5PX -0.00009 0.00000 0.00026 0.00000 0.00000 + 31 5PY 0.00026 0.00000 0.00026 0.00000 0.00000 + 32 5PZ 0.00026 0.00000 -0.00009 0.00000 0.00000 + 33 3 H 1S -0.00296 0.00000 -0.00296 -0.00198 -0.01556 + 34 2S -0.00135 0.00000 -0.00135 -0.01556 -0.03361 + 35 3S -0.00001 0.00000 -0.00001 -0.00180 -0.00373 + 36 4PX 0.00001 0.00000 0.00009 0.00034 0.00022 + 37 4PY 0.00009 0.00000 0.00009 0.00034 0.00022 + 38 4PZ 0.00009 0.00000 0.00001 0.00000 0.00000 + 39 5PX -0.00009 0.00000 0.00026 -0.00218 -0.00320 + 40 5PY 0.00026 0.00000 0.00026 -0.00218 -0.00320 + 41 5PZ 0.00026 0.00000 -0.00009 0.00000 0.00000 + 42 4 H 1S -0.00296 0.00000 -0.00296 -0.00198 -0.01556 + 43 2S -0.00135 0.00000 -0.00135 -0.01556 -0.03361 + 44 3S -0.00001 0.00000 -0.00001 -0.00180 -0.00373 + 45 4PX 0.00001 0.00000 0.00009 0.00000 0.00000 + 46 4PY 0.00009 0.00000 0.00009 0.00034 0.00022 + 47 4PZ 0.00009 0.00000 0.00001 0.00034 0.00022 + 48 5PX -0.00009 0.00000 0.00026 0.00000 0.00000 + 49 5PY 0.00026 0.00000 0.00026 -0.00218 -0.00320 + 50 5PZ 0.00026 0.00000 -0.00009 -0.00218 -0.00320 + 51 5 H 1S -0.00296 0.00000 -0.00296 -0.00198 -0.01556 + 52 2S -0.00135 0.00000 -0.00135 -0.01556 -0.03361 + 53 3S -0.00001 0.00000 -0.00001 -0.00180 -0.00373 + 54 4PX 0.00001 0.00000 0.00009 0.00034 0.00022 + 55 4PY 0.00009 0.00000 0.00009 0.00000 0.00000 + 56 4PZ 0.00009 0.00000 0.00001 0.00034 0.00022 + 57 5PX -0.00009 0.00000 0.00026 -0.00218 -0.00320 + 58 5PY 0.00026 0.00000 0.00026 0.00000 0.00000 + 59 5PZ 0.00026 0.00000 -0.00009 -0.00218 -0.00320 + 26 27 28 29 30 + 26 3S 0.00206 + 27 4PX 0.00000 0.00100 + 28 4PY 0.00000 0.00000 0.00100 + 29 4PZ 0.00000 0.00000 0.00000 0.00100 + 30 5PX 0.00000 0.00048 0.00000 0.00000 0.00259 + 31 5PY 0.00000 0.00000 0.00048 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00048 0.00000 + 33 3 H 1S -0.00180 0.00034 0.00034 0.00000 -0.00218 + 34 2S -0.00373 0.00022 0.00022 0.00000 -0.00320 + 35 3S -0.00058 0.00000 0.00000 0.00000 -0.00013 + 36 4PX 0.00000 0.00002 0.00005 0.00000 0.00001 + 37 4PY 0.00000 0.00005 0.00002 0.00000 0.00003 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX -0.00013 0.00001 0.00003 0.00000 0.00009 + 40 5PY -0.00013 0.00003 0.00001 0.00000 -0.00032 + 41 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 + 42 4 H 1S -0.00180 0.00000 0.00034 0.00034 0.00000 + 43 2S -0.00373 0.00000 0.00022 0.00022 0.00000 + 44 3S -0.00058 0.00000 0.00000 0.00000 0.00000 + 45 4PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 46 4PY 0.00000 0.00000 0.00002 0.00005 0.00000 + 47 4PZ 0.00000 0.00000 0.00005 0.00002 0.00000 + 48 5PX 0.00000 -0.00008 0.00000 0.00000 0.00001 + 49 5PY -0.00013 0.00000 0.00001 0.00003 0.00000 + 50 5PZ -0.00013 0.00000 0.00003 0.00001 0.00000 + 51 5 H 1S -0.00180 0.00034 0.00000 0.00034 -0.00218 + 52 2S -0.00373 0.00022 0.00000 0.00022 -0.00320 + 53 3S -0.00058 0.00000 0.00000 0.00000 -0.00013 + 54 4PX 0.00000 0.00002 0.00000 0.00005 0.00001 + 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4PZ 0.00000 0.00005 0.00000 0.00002 0.00003 + 57 5PX -0.00013 0.00001 0.00000 0.00003 0.00009 + 58 5PY 0.00000 0.00000 -0.00008 0.00000 0.00000 + 59 5PZ -0.00013 0.00003 0.00000 0.00001 -0.00032 + 31 32 33 34 35 + 31 5PY 0.00259 + 32 5PZ 0.00000 0.00259 + 33 3 H 1S -0.00218 0.00000 0.38347 + 34 2S -0.00320 0.00000 0.18996 0.21975 + 35 3S -0.00013 0.00000 0.00781 0.01494 0.00206 + 36 4PX 0.00003 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 + 39 5PX -0.00032 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00009 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00218 -0.00218 -0.00198 -0.01556 -0.00180 + 43 2S -0.00320 -0.00320 -0.01556 -0.03361 -0.00373 + 44 3S -0.00013 -0.00013 -0.00180 -0.00373 -0.00058 + 45 4PX 0.00000 0.00000 0.00034 0.00022 0.00000 + 46 4PY 0.00001 0.00003 0.00000 0.00000 0.00000 + 47 4PZ 0.00003 0.00001 0.00034 0.00022 0.00000 + 48 5PX 0.00000 0.00000 -0.00218 -0.00320 -0.00013 + 49 5PY 0.00009 -0.00032 0.00000 0.00000 0.00000 + 50 5PZ -0.00032 0.00009 -0.00218 -0.00320 -0.00013 + 51 5 H 1S 0.00000 -0.00218 -0.00198 -0.01556 -0.00180 + 52 2S 0.00000 -0.00320 -0.01556 -0.03361 -0.00373 + 53 3S 0.00000 -0.00013 -0.00180 -0.00373 -0.00058 + 54 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 55 4PY -0.00008 0.00000 0.00034 0.00022 0.00000 + 56 4PZ 0.00000 0.00001 0.00034 0.00022 0.00000 + 57 5PX 0.00000 -0.00032 0.00000 0.00000 0.00000 + 58 5PY 0.00001 0.00000 -0.00218 -0.00320 -0.00013 + 59 5PZ 0.00000 0.00009 -0.00218 -0.00320 -0.00013 + 36 37 38 39 40 + 36 4PX 0.00100 + 37 4PY 0.00000 0.00100 + 38 4PZ 0.00000 0.00000 0.00100 + 39 5PX 0.00048 0.00000 0.00000 0.00259 + 40 5PY 0.00000 0.00048 0.00000 0.00000 0.00259 + 41 5PZ 0.00000 0.00000 0.00048 0.00000 0.00000 + 42 4 H 1S 0.00034 0.00000 0.00034 -0.00218 0.00000 + 43 2S 0.00022 0.00000 0.00022 -0.00320 0.00000 + 44 3S 0.00000 0.00000 0.00000 -0.00013 0.00000 + 45 4PX 0.00002 0.00000 0.00005 0.00001 0.00000 + 46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00008 + 47 4PZ 0.00005 0.00000 0.00002 0.00003 0.00000 + 48 5PX 0.00001 0.00000 0.00003 0.00009 0.00000 + 49 5PY 0.00000 -0.00008 0.00000 0.00000 0.00001 + 50 5PZ 0.00003 0.00000 0.00001 -0.00032 0.00000 + 51 5 H 1S 0.00000 0.00034 0.00034 0.00000 -0.00218 + 52 2S 0.00000 0.00022 0.00022 0.00000 -0.00320 + 53 3S 0.00000 0.00000 0.00000 0.00000 -0.00013 + 54 4PX 0.00000 0.00000 0.00000 -0.00008 0.00000 + 55 4PY 0.00000 0.00002 0.00005 0.00000 0.00001 + 56 4PZ 0.00000 0.00005 0.00002 0.00000 0.00003 + 57 5PX -0.00008 0.00000 0.00000 0.00001 0.00000 + 58 5PY 0.00000 0.00001 0.00003 0.00000 0.00009 + 59 5PZ 0.00000 0.00003 0.00001 0.00000 -0.00032 + 41 42 43 44 45 + 41 5PZ 0.00259 + 42 4 H 1S -0.00218 0.38347 + 43 2S -0.00320 0.18996 0.21975 + 44 3S -0.00013 0.00781 0.01494 0.00206 + 45 4PX 0.00003 0.00000 0.00000 0.00000 0.00100 + 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 48 5PX -0.00032 0.00000 0.00000 0.00000 0.00048 + 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PZ 0.00009 0.00000 0.00000 0.00000 0.00000 + 51 5 H 1S -0.00218 -0.00198 -0.01556 -0.00180 0.00034 + 52 2S -0.00320 -0.01556 -0.03361 -0.00373 0.00022 + 53 3S -0.00013 -0.00180 -0.00373 -0.00058 0.00000 + 54 4PX 0.00000 0.00034 0.00022 0.00000 0.00002 + 55 4PY 0.00003 0.00034 0.00022 0.00000 0.00005 + 56 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -0.00218 -0.00320 -0.00013 0.00001 + 58 5PY -0.00032 -0.00218 -0.00320 -0.00013 0.00003 + 59 5PZ 0.00009 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 4PY 0.00100 + 47 4PZ 0.00000 0.00100 + 48 5PX 0.00000 0.00000 0.00259 + 49 5PY 0.00048 0.00000 0.00000 0.00259 + 50 5PZ 0.00000 0.00048 0.00000 0.00000 0.00259 + 51 5 H 1S 0.00034 0.00000 -0.00218 -0.00218 0.00000 + 52 2S 0.00022 0.00000 -0.00320 -0.00320 0.00000 + 53 3S 0.00000 0.00000 -0.00013 -0.00013 0.00000 + 54 4PX 0.00005 0.00000 0.00001 0.00003 0.00000 + 55 4PY 0.00002 0.00000 0.00003 0.00001 0.00000 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 + 57 5PX 0.00003 0.00000 0.00009 -0.00032 0.00000 + 58 5PY 0.00001 0.00000 -0.00032 0.00009 0.00000 + 59 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 + 51 52 53 54 55 + 51 5 H 1S 0.38347 + 52 2S 0.18996 0.21975 + 53 3S 0.00781 0.01494 0.00206 + 54 4PX 0.00000 0.00000 0.00000 0.00100 + 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00100 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 0.00000 0.00000 0.00048 0.00000 + 58 5PY 0.00000 0.00000 0.00000 0.00000 0.00048 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 + 56 4PZ 0.00100 + 57 5PX 0.00000 0.00259 + 58 5PY 0.00000 0.00000 0.00259 + 59 5PZ 0.00048 0.00000 0.00000 0.00259 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99909 0.99954 0.99954 0.00000 + 2 2S 0.65053 0.32526 0.32526 0.00000 + 3 3S 0.23794 0.11897 0.11897 0.00000 + 4 4S 0.00073 0.00037 0.00037 0.00000 + 5 5PX 0.67923 0.33961 0.33961 0.00000 + 6 5PY 0.67923 0.33961 0.33961 0.00000 + 7 5PZ 0.67923 0.33961 0.33961 0.00000 + 8 6PX 0.18534 0.09267 0.09267 0.00000 + 9 6PY 0.18534 0.09267 0.09267 0.00000 + 10 6PZ 0.18534 0.09267 0.09267 0.00000 + 11 7PX -0.01045 -0.00523 -0.00523 0.00000 + 12 7PY -0.01045 -0.00523 -0.00523 0.00000 + 13 7PZ -0.01045 -0.00523 -0.00523 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.01369 0.00685 0.00685 0.00000 + 16 8D-1 0.01369 0.00685 0.00685 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.01369 0.00685 0.00685 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 -0.01399 -0.00699 -0.00699 0.00000 + 21 9D-1 -0.01399 -0.00699 -0.00699 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 -0.01399 -0.00699 -0.00699 0.00000 + 24 2 H 1S 0.75769 0.37885 0.37885 0.00000 + 25 2S 0.36396 0.18198 0.18198 0.00000 + 26 3S 0.00776 0.00388 0.00388 0.00000 + 27 4PX 0.01055 0.00527 0.00527 0.00000 + 28 4PY 0.01055 0.00527 0.00527 0.00000 + 29 4PZ 0.01055 0.00527 0.00527 0.00000 + 30 5PX -0.00783 -0.00392 -0.00392 0.00000 + 31 5PY -0.00783 -0.00392 -0.00392 0.00000 + 32 5PZ -0.00783 -0.00392 -0.00392 0.00000 + 33 3 H 1S 0.75769 0.37885 0.37885 0.00000 + 34 2S 0.36396 0.18198 0.18198 0.00000 + 35 3S 0.00776 0.00388 0.00388 0.00000 + 36 4PX 0.01055 0.00527 0.00527 0.00000 + 37 4PY 0.01055 0.00527 0.00527 0.00000 + 38 4PZ 0.01055 0.00527 0.00527 0.00000 + 39 5PX -0.00783 -0.00392 -0.00392 0.00000 + 40 5PY -0.00783 -0.00392 -0.00392 0.00000 + 41 5PZ -0.00783 -0.00392 -0.00392 0.00000 + 42 4 H 1S 0.75769 0.37885 0.37885 0.00000 + 43 2S 0.36396 0.18198 0.18198 0.00000 + 44 3S 0.00776 0.00388 0.00388 0.00000 + 45 4PX 0.01055 0.00527 0.00527 0.00000 + 46 4PY 0.01055 0.00527 0.00527 0.00000 + 47 4PZ 0.01055 0.00527 0.00527 0.00000 + 48 5PX -0.00783 -0.00392 -0.00392 0.00000 + 49 5PY -0.00783 -0.00392 -0.00392 0.00000 + 50 5PZ -0.00783 -0.00392 -0.00392 0.00000 + 51 5 H 1S 0.75769 0.37885 0.37885 0.00000 + 52 2S 0.36396 0.18198 0.18198 0.00000 + 53 3S 0.00776 0.00388 0.00388 0.00000 + 54 4PX 0.01055 0.00527 0.00527 0.00000 + 55 4PY 0.01055 0.00527 0.00527 0.00000 + 56 4PZ 0.01055 0.00527 0.00527 0.00000 + 57 5PX -0.00783 -0.00392 -0.00392 0.00000 + 58 5PY -0.00783 -0.00392 -0.00392 0.00000 + 59 5PZ -0.00783 -0.00392 -0.00392 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 3.895876 0.388469 0.388469 0.388469 0.388469 + 2 H 0.388469 1.044362 -0.098423 -0.098423 -0.098423 + 3 H 0.388469 -0.098423 1.044362 -0.098423 -0.098423 + 4 H 0.388469 -0.098423 -0.098423 1.044362 -0.098423 + 5 H 0.388469 -0.098423 -0.098423 -0.098423 1.044362 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.550248 0.000000 + 2 H -0.137562 0.000000 + 3 H -0.137562 0.000000 + 4 H -0.137562 0.000000 + 5 H -0.137562 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 35.8601 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.4429 YY= -8.4429 ZZ= -8.4429 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.7375 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.7901 YYYY= -16.7901 ZZZZ= -16.7901 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0458 XXZZ= -5.0458 YYZZ= -5.0458 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.341257317792D+01 E-N=-1.197515770086D+02 KE= 4.010502534002D+01 + Symmetry A KE= 3.448998313037D+01 + Symmetry B1 KE= 1.871680736549D+00 + Symmetry B2 KE= 1.871680736549D+00 + Symmetry B3 KE= 1.871680736549D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.216703 16.027276 + 2 (A1)--O -0.942548 1.217716 + 3 (T2)--O -0.543221 0.935840 + 4 (T2)--O -0.543221 0.935840 + 5 (T2)--O -0.543221 0.935840 + 6 (A1)--V 0.036967 0.077930 + 7 (T2)--V 0.063721 0.081653 + 8 (T2)--V 0.063721 0.081653 + 9 (T2)--V 0.063721 0.081653 + 10 (T2)--V 0.146148 0.176507 + 11 (T2)--V 0.146148 0.176507 + 12 (T2)--V 0.146148 0.176507 + 13 (A1)--V 0.174260 0.329049 + 14 (T2)--V 0.300026 0.595004 + 15 (T2)--V 0.300026 0.595004 + 16 (T2)--V 0.300026 0.595004 + 17 (E)--V 0.306170 0.355456 + 18 (E)--V 0.306170 0.355456 + 19 (A1)--V 0.417723 0.745250 + 20 (T2)--V 0.440160 0.593249 + 21 (T2)--V 0.440160 0.593249 + 22 (T2)--V 0.440160 0.593249 + 23 (T1)--V 0.522419 0.553949 + 24 (T1)--V 0.522419 0.553949 + 25 (T1)--V 0.522419 0.553949 + 26 (A1)--V 0.567427 0.984081 + 27 (T2)--V 0.607216 0.786788 + 28 (T2)--V 0.607216 0.786788 + 29 (T2)--V 0.607216 0.786788 + 30 (T2)--V 0.667111 0.723125 + 31 (T2)--V 0.667111 0.723125 + 32 (T2)--V 0.667111 0.723125 + 33 (E)--V 0.733547 0.871535 + 34 (E)--V 0.733547 0.871535 + 35 (T2)--V 0.986228 2.051208 + 36 (T2)--V 0.986228 2.051208 + 37 (T2)--V 0.986228 2.051208 + 38 (A1)--V 1.122788 2.205882 + 39 (T2)--V 1.344833 2.046483 + 40 (T2)--V 1.344833 2.046483 + 41 (T2)--V 1.344833 2.046483 + 42 (E)--V 1.740400 2.187718 + 43 (E)--V 1.740400 2.187718 + 44 (T1)--V 1.889012 2.240302 + 45 (T1)--V 1.889012 2.240302 + 46 (T1)--V 1.889012 2.240302 + 47 (A1)--V 1.985684 2.635179 + 48 (T2)--V 2.207945 2.829269 + 49 (T2)--V 2.207945 2.829269 + 50 (T2)--V 2.207945 2.829269 + 51 (T2)--V 2.287936 2.884702 + 52 (T2)--V 2.287936 2.884702 + 53 (T2)--V 2.287936 2.884702 + 54 (E)--V 2.630947 3.046728 + 55 (E)--V 2.630947 3.046728 + 56 (A1)--V 2.822855 4.042566 + 57 (T2)--V 2.923091 4.404593 + 58 (T2)--V 2.923091 4.404593 + 59 (T2)--V 2.923091 4.404593 + Total kinetic energy from orbitals= 4.010502534002D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:10:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H4\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\C\H,1,1.09185419\H,1,1.09185419,2,109.47122063\H,1,1.091854 + 19,2,109.47122063,3,109.47122063,1\H,1,1.09185419,2,109.47122063,3,109 + .47122063,-1\\Version=ES64L-G09RevD.01\State=1-A1\HF=-40.1996168\MP2=- + 40.3707478\MP3=-40.3910657\PUHF=-40.1996168\PMP2-0=-40.3707478\MP4SDQ= + -40.3936678\CCSD=-40.3939607\CCSD(T)=-40.3985135\RMSD=6.384e-09\PG=TD + [O(C1),4C3(H1)]\\@ + + + IN NATURE THERE ARE NEITHER REWARDS OR + PUNISHMENTS -- THERE ARE CONSEQUENCES. + + -- ROBERT GREEN INGERSOLL + Job cpu time: 0 days 0 hours 1 minutes 44.3 seconds. + File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:10:03 2019. diff --git a/G09/Small_core/Molecules/avdz/CH4.xyz b/G09/Small_core/Molecules/avdz/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Small_core/Molecules/avdz/CH4O.inp b/G09/Small_core/Molecules/avdz/CH4O.inp new file mode 100644 index 0000000..5b9aaae --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH4O.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avdz/CH4O.out b/G09/Small_core/Molecules/avdz/CH4O.out new file mode 100644 index 0000000..c0c3701 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH4O.out @@ -0,0 +1,4669 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4O.inp + Output=CH4O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7090.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7091. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:10:03 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:10:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Fri Apr 5 15:10:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 -0.087909850439 -1.429110438950 0.000000000000 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 -0.087909850439 -1.429110438950 0.000000000000 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 -0.087909850439 -1.429110438950 0.000000000000 + 0.3320000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 -2.064624975089 1.847465053989 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 -2.064624975089 1.847465053989 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 1.641210976726 -1.985973206028 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 1.641210976726 -1.985973206028 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 0.827075952253 2.049620488145 1.685197975052 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 0.827075952253 2.049620488145 1.685197975052 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 0.827075952253 2.049620488145 -1.685197975052 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 0.827075952253 2.049620488145 -1.685197975052 + 0.1410000000D+00 0.1000000000D+01 + There are 59 symmetry adapted cartesian basis functions of A' symmetry. + There are 27 symmetry adapted cartesian basis functions of A" symmetry. + There are 55 symmetry adapted basis functions of A' symmetry. + There are 27 symmetry adapted basis functions of A" symmetry. + 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:10:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 82 RedAO= T EigKep= 6.03D-04 NBF= 55 27 + NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 55 27 + Leave Link 302 at Fri Apr 5 15:10:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:10:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.223806191480 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') + (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Fri Apr 5 15:10:05 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=8880900. + IVT= 42026 IEndB= 42026 NGot= 33554432 MDV= 27617291 + LenX= 27617291 LenY= 27609454 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.958933228829 + DIIS: error= 2.73D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.958933228829 IErMin= 1 ErrMin= 2.73D-02 + ErrMax= 2.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01 + IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.463 Goal= None Shift= 0.000 + GapD= 0.463 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.27D-03 MaxDP=1.23D-01 OVMax= 9.91D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.039575694286 Delta-E= -0.080642465456 Rises=F Damp=F + DIIS: error= 2.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.039575694286 IErMin= 2 ErrMin= 2.33D-02 + ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.37D-01 + IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 + Coeff-Com: 0.275D+00 0.725D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.211D+00 0.789D+00 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=1.51D-03 MaxDP=4.06D-02 DE=-8.06D-02 OVMax= 4.29D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.059773349079 Delta-E= -0.020197654793 Rises=F Damp=F + DIIS: error= 4.03D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.059773349079 IErMin= 3 ErrMin= 4.03D-03 + ErrMax= 4.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.76D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02 + Coeff-Com: -0.110D-01 0.188D+00 0.823D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.180D+00 0.830D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.54D-04 MaxDP=1.13D-02 DE=-2.02D-02 OVMax= 1.02D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -115.061295661444 Delta-E= -0.001522312366 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.061295661444 IErMin= 4 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 2.11D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: -0.114D-01 0.139D-01 0.192D+00 0.806D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.113D-01 0.137D-01 0.189D+00 0.808D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=7.93D-05 MaxDP=1.78D-03 DE=-1.52D-03 OVMax= 2.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.061368817019 Delta-E= -0.000073155575 Rises=F Damp=F + DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.061368817019 IErMin= 5 ErrMin= 2.03D-04 + ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 7.13D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 + Coeff-Com: 0.120D-02-0.150D-01-0.728D-01-0.124D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.120D-02-0.149D-01-0.726D-01-0.124D-01 0.110D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=6.27D-04 DE=-7.32D-05 OVMax= 8.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.061375716976 Delta-E= -0.000006899957 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.061375716976 IErMin= 6 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.95D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 + Coeff: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=9.85D-06 MaxDP=1.97D-04 DE=-6.90D-06 OVMax= 2.68D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.061376122756 Delta-E= -0.000000405780 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.061376122756 IErMin= 7 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-09 BMatP= 1.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 + Coeff-Com: 0.140D+01 + Coeff: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 + Coeff: 0.140D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=2.58D-06 MaxDP=5.30D-05 DE=-4.06D-07 OVMax= 8.05D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.061376144759 Delta-E= -0.000000022003 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.061376144759 IErMin= 8 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 7.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 + Coeff-Com: -0.475D+00 0.137D+01 + Coeff: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 + Coeff: -0.475D+00 0.137D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=8.21D-06 DE=-2.20D-08 OVMax= 1.27D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.061376145289 Delta-E= -0.000000000530 Rises=F Damp=F + DIIS: error= 2.46D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.061376145289 IErMin= 9 ErrMin= 2.46D-07 + ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 1.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 + Coeff-Com: 0.439D-01-0.230D+00 0.119D+01 + Coeff: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 + Coeff: 0.439D-01-0.230D+00 0.119D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=7.07D-08 MaxDP=1.37D-06 DE=-5.30D-10 OVMax= 1.59D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.061376145302 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 4.55D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.061376145302 IErMin=10 ErrMin= 4.55D-08 + ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 4.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 + Coeff-Com: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 + Coeff: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 + Coeff: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=1.49D-08 MaxDP=2.25D-07 DE=-1.29D-11 OVMax= 4.46D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.061376145303 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.21D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.061376145303 IErMin=11 ErrMin= 1.21D-08 + ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 + Coeff-Com: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 + Coeff: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 + Coeff: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=4.15D-09 MaxDP=6.70D-08 DE=-3.13D-13 OVMax= 9.79D-08 + + SCF Done: E(ROHF) = -115.061376145 A.U. after 11 cycles + NFock= 11 Conv=0.42D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.148617755528D+02 PE=-3.516088953046D+02 EE= 8.137382562510D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:10:06 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 82 + NBasis= 82 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 82 NOA= 9 NOB= 9 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.12707985D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12707985D+02 + + Singles contribution to E2= -0.7630715323D-15 + Leave Link 801 at Fri Apr 5 15:10:07 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33226023 + LASXX= 1159705 LTotXX= 1159705 LenRXX= 2382736 + LTotAB= 1223031 MaxLAS= 2324700 LenRXY= 0 + NonZer= 3542441 LenScr= 5898240 LnRSAI= 2324700 + LnScr1= 3932160 LExtra= 0 Total= 14537836 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33226023 + LASXX= 1159705 LTotXX= 1159705 LenRXX= 2127622 + LTotAB= 967917 MaxLAS= 2324700 LenRXY= 0 + NonZer= 3287327 LenScr= 5308416 LnRSAI= 2324700 + LnScr1= 3932160 LExtra= 0 Total= 13692898 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1298741278D-01 E2= -0.4392735837D-01 + alpha-beta T2 = 0.8073288902D-01 E2= -0.2780772861D+00 + beta-beta T2 = 0.1298741278D-01 E2= -0.4392735837D-01 + ANorm= 0.1052001765D+01 + E2 = -0.3659320028D+00 EUMP2 = -0.11542730814815D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11506137615D+03 E(PMP2)= -0.11542730815D+03 + Leave Link 804 at Fri Apr 5 15:10:10 2019, MaxMem= 33554432 cpu: 2.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8840292. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.23344567D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7616955D-02 conv= 1.00D-05. + RLE energy= -0.3603276145 + E3= -0.17653010D-01 EROMP3= -0.11544496116D+03 + E4(SDQ)= -0.54708849D-02 ROMP4(SDQ)= -0.11545043204D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36024045 E(Corr)= -115.42161659 + NORM(A)= 0.10501903D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.5404676D-01 conv= 1.00D-05. + RLE energy= -0.3631231099 + DE(Corr)= -0.37739729 E(CORR)= -115.43877344 Delta=-1.72D-02 + NORM(A)= 0.10509742D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.9314068D-01 conv= 1.00D-05. + RLE energy= -0.3759858380 + DE(Corr)= -0.37886420 E(CORR)= -115.44024034 Delta=-1.47D-03 + NORM(A)= 0.10558593D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.1251975D-01 conv= 1.00D-05. + RLE energy= -0.3980514008 + DE(Corr)= -0.38344606 E(CORR)= -115.44482221 Delta=-4.58D-03 + NORM(A)= 0.10682289D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5061597D-01 conv= 1.00D-05. + RLE energy= -0.3887153507 + DE(Corr)= -0.39256907 E(CORR)= -115.45394521 Delta=-9.12D-03 + NORM(A)= 0.10626006D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.9379139D-03 conv= 1.00D-05. + RLE energy= -0.3888657067 + DE(Corr)= -0.38878129 E(CORR)= -115.45015743 Delta= 3.79D-03 + NORM(A)= 0.10627227D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1220285D-03 conv= 1.00D-05. + RLE energy= -0.3888624531 + DE(Corr)= -0.38886241 E(CORR)= -115.45023856 Delta=-8.11D-05 + NORM(A)= 0.10627274D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.4964464D-04 conv= 1.00D-05. + RLE energy= -0.3888622150 + DE(Corr)= -0.38886419 E(CORR)= -115.45024034 Delta=-1.78D-06 + NORM(A)= 0.10627268D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.7789302D-04 conv= 1.00D-05. + RLE energy= -0.3888623492 + DE(Corr)= -0.38886158 E(CORR)= -115.45023772 Delta= 2.62D-06 + NORM(A)= 0.10627281D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.4292693D-05 conv= 1.00D-05. + RLE energy= -0.3888617325 + DE(Corr)= -0.38886246 E(CORR)= -115.45023860 Delta=-8.81D-07 + NORM(A)= 0.10627277D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.7057665D-05 conv= 1.00D-05. + RLE energy= -0.3888621626 + DE(Corr)= -0.38886207 E(CORR)= -115.45023821 Delta= 3.88D-07 + NORM(A)= 0.10627279D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.5671384D-06 conv= 1.00D-05. + RLE energy= -0.3888621068 + DE(Corr)= -0.38886211 E(CORR)= -115.45023826 Delta=-4.53D-08 + NORM(A)= 0.10627279D+01 + CI/CC converged in 12 iterations to DelEn=-4.53D-08 Conv= 1.00D-07 ErrA1= 9.57D-06 Conv= 1.00D-05 + Largest amplitude= 1.75D-02 + Time for triples= 61.39 seconds. + T4(CCSD)= -0.11133470D-01 + T5(CCSD)= 0.59256307D-03 + CCSD(T)= -0.11546077917D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:13:12 2019, MaxMem= 33554432 cpu: 98.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") + (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') + (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337 + Alpha occ. eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992 + Alpha virt. eigenvalues -- 0.03449 0.05160 0.05832 0.06573 0.11530 + Alpha virt. eigenvalues -- 0.14015 0.15318 0.17166 0.20820 0.22204 + Alpha virt. eigenvalues -- 0.24418 0.28109 0.28158 0.32613 0.33844 + Alpha virt. eigenvalues -- 0.38386 0.39238 0.41990 0.43687 0.43973 + Alpha virt. eigenvalues -- 0.46338 0.47188 0.51825 0.55307 0.57663 + Alpha virt. eigenvalues -- 0.60960 0.62702 0.63435 0.65531 0.66202 + Alpha virt. eigenvalues -- 0.68225 0.73033 0.74477 0.75632 0.91035 + Alpha virt. eigenvalues -- 0.96380 1.00078 1.04384 1.11154 1.19365 + Alpha virt. eigenvalues -- 1.23169 1.23181 1.37170 1.42867 1.52410 + Alpha virt. eigenvalues -- 1.61340 1.71538 1.76565 1.77701 1.79294 + Alpha virt. eigenvalues -- 1.88014 1.89793 2.08513 2.10471 2.11231 + Alpha virt. eigenvalues -- 2.18121 2.23684 2.25702 2.31389 2.40464 + Alpha virt. eigenvalues -- 2.53095 2.61872 2.69799 2.77224 2.88790 + Alpha virt. eigenvalues -- 2.89467 3.04937 3.15243 3.73638 3.75570 + Alpha virt. eigenvalues -- 3.79098 3.89214 4.27963 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337 + 1 1 C 1S -0.00003 0.99761 -0.06695 -0.16997 -0.02246 + 2 2S 0.00016 0.02025 0.12805 0.35710 0.04332 + 3 3S 0.00521 -0.02383 -0.03872 0.12712 -0.01201 + 4 4S 0.00160 -0.00710 -0.00850 0.00871 -0.00266 + 5 5PX 0.00001 0.00009 0.00437 -0.01660 0.18801 + 6 5PY -0.00058 -0.00117 -0.09515 0.05586 0.19891 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00068 0.00037 0.01633 0.00163 0.03115 + 9 6PY -0.00551 -0.00415 0.04180 0.02266 0.03928 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00038 -0.00007 -0.00008 0.00969 -0.00653 + 12 7PY -0.00096 -0.00062 0.00862 -0.00310 -0.00746 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00005 -0.00013 -0.01459 0.00066 0.01995 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00015 -0.00022 -0.02059 0.00212 0.01968 + 18 8D-2 -0.00002 -0.00001 -0.00407 0.00371 -0.01018 + 19 9D 0 -0.00079 -0.00021 0.01013 0.00177 -0.03988 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00140 -0.00081 0.02244 0.00422 0.00166 + 23 9D-2 -0.00010 -0.00042 -0.00332 0.00268 0.00784 + 24 2 O 1S 0.99725 -0.00006 -0.20346 0.05598 0.03930 + 25 2S 0.01685 0.00060 0.42198 -0.13157 -0.08602 + 26 3S -0.00990 -0.00068 0.44533 -0.11693 -0.18915 + 27 4S -0.00499 0.00057 0.05488 -0.04470 -0.03250 + 28 5PX 0.00128 -0.00003 0.05874 -0.08131 0.38425 + 29 5PY 0.00101 0.00045 0.04913 0.17910 -0.18224 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX -0.00094 0.00026 -0.02340 -0.01611 0.19768 + 32 6PY -0.00340 -0.00197 0.08049 0.11366 -0.08700 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX -0.00024 0.00034 0.00580 -0.01560 0.02582 + 35 7PY -0.00066 -0.00067 0.00565 0.00705 -0.00774 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.00001 0.00003 -0.00785 -0.00131 -0.00485 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00010 -0.00001 -0.00116 -0.01331 0.01940 + 41 8D-2 -0.00004 0.00005 -0.00166 0.00397 -0.00002 + 42 9D 0 0.00047 0.00044 0.00633 -0.01397 0.00826 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00058 0.00104 -0.02630 -0.00430 -0.00833 + 46 9D-2 -0.00002 -0.00033 0.01159 -0.00039 0.02375 + 47 3 H 1S -0.00012 0.00056 0.03502 0.19596 -0.06198 + 48 2S 0.00129 0.00833 0.01575 0.04990 -0.05104 + 49 3S 0.00031 0.00075 0.00134 0.00874 0.00005 + 50 4PX -0.00007 -0.00014 0.00667 0.02464 -0.00036 + 51 4PY 0.00012 0.00007 -0.00468 -0.00457 0.00537 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00020 0.00225 0.01049 0.01574 -0.00555 + 54 5PY 0.00023 -0.00110 -0.00841 0.00012 0.00400 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00018 -0.00038 0.20150 -0.16082 0.32103 + 57 2S 0.00175 -0.00161 0.00856 0.02600 0.04069 + 58 3S -0.00027 -0.00043 0.00192 0.00190 -0.00545 + 59 4PX 0.00046 0.00001 -0.03685 0.02422 -0.03688 + 60 4PY -0.00006 0.00023 0.01393 -0.00517 0.00973 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX -0.00089 0.00065 -0.00807 -0.01392 0.00871 + 63 5PY 0.00004 -0.00025 0.00122 0.00209 -0.00709 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00017 0.00046 0.03563 0.18522 0.14959 + 66 2S 0.00022 0.00840 -0.00931 0.04258 0.10537 + 67 3S -0.00007 0.00105 -0.00185 -0.00355 0.00578 + 68 4PX 0.00003 0.00008 -0.00390 -0.01106 -0.00186 + 69 4PY 0.00019 0.00013 -0.00560 -0.00784 -0.00018 + 70 4PZ 0.00008 0.00013 -0.00626 -0.01979 -0.01221 + 71 5PX -0.00004 -0.00100 -0.00243 -0.00712 -0.01855 + 72 5PY 0.00036 -0.00114 0.00082 -0.00478 -0.02017 + 73 5PZ 0.00007 -0.00215 -0.00125 -0.01020 -0.00731 + 74 6 H 1S -0.00017 0.00046 0.03563 0.18522 0.14959 + 75 2S 0.00022 0.00840 -0.00931 0.04258 0.10537 + 76 3S -0.00007 0.00105 -0.00185 -0.00355 0.00578 + 77 4PX 0.00003 0.00008 -0.00390 -0.01106 -0.00186 + 78 4PY 0.00019 0.00013 -0.00560 -0.00784 -0.00018 + 79 4PZ -0.00008 -0.00013 0.00626 0.01979 0.01221 + 80 5PX -0.00004 -0.00100 -0.00243 -0.00712 -0.01855 + 81 5PY 0.00036 -0.00114 0.00082 -0.00478 -0.02017 + 82 5PZ -0.00007 0.00215 0.00125 0.01020 0.00731 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992 0.03449 + 1 1 C 1S 0.00000 -0.00103 -0.00751 0.00000 -0.02691 + 2 2S 0.00000 0.00114 0.01741 0.00000 0.02027 + 3 3S 0.00000 0.02017 -0.00868 0.00000 0.73970 + 4 4S 0.00000 -0.01948 0.03055 0.00000 3.90428 + 5 5PX 0.00000 0.24594 -0.31861 0.00000 0.01337 + 6 5PY 0.00000 -0.27952 -0.10749 0.00000 0.04516 + 7 5PZ 0.36445 0.00000 0.00000 -0.24347 0.00000 + 8 6PX 0.00000 0.03360 -0.09449 0.00000 0.06625 + 9 6PY 0.00000 -0.10680 -0.00930 0.00000 0.07918 + 10 6PZ 0.05055 0.00000 0.00000 -0.11859 0.00000 + 11 7PX 0.00000 0.00054 -0.00849 0.00000 0.20050 + 12 7PY 0.00000 0.00539 -0.00978 0.00000 -0.19966 + 13 7PZ -0.01006 0.00000 0.00000 -0.03074 0.00000 + 14 8D 0 0.00000 -0.01005 -0.02404 0.00000 -0.00012 + 15 8D+1 0.01695 0.00000 0.00000 -0.01748 0.00000 + 16 8D-1 -0.00223 0.00000 0.00000 -0.04092 0.00000 + 17 8D+2 0.00000 -0.04137 0.00350 0.00000 -0.00158 + 18 8D-2 0.00000 0.00191 -0.03103 0.00000 -0.00149 + 19 9D 0 0.00000 -0.02308 0.02683 0.00000 -0.00183 + 20 9D+1 -0.03336 0.00000 0.00000 0.00547 0.00000 + 21 9D-1 0.02278 0.00000 0.00000 0.00065 0.00000 + 22 9D+2 0.00000 0.03226 -0.00305 0.00000 -0.01686 + 23 9D-2 0.00000 0.00460 0.00820 0.00000 0.02487 + 24 2 O 1S 0.00000 0.02726 0.04260 0.00000 -0.01060 + 25 2S 0.00000 -0.06444 -0.09753 0.00000 0.02477 + 26 3S 0.00000 -0.10043 -0.19440 0.00000 0.05336 + 27 4S 0.00000 -0.00250 -0.14780 0.00000 -0.72081 + 28 5PX 0.00000 0.12780 0.34098 0.00000 0.03035 + 29 5PY 0.00000 0.40320 0.17978 0.00000 -0.03145 + 30 5PZ 0.35004 0.00000 0.00000 0.52736 0.00000 + 31 6PX 0.00000 0.10775 0.20075 0.00000 0.03656 + 32 6PY 0.00000 0.26300 0.14940 0.00000 -0.06273 + 33 6PZ 0.25488 0.00000 0.00000 0.40144 0.00000 + 34 7PX 0.00000 0.00030 0.03121 0.00000 0.12215 + 35 7PY 0.00000 0.04307 -0.00578 0.00000 -0.50109 + 36 7PZ 0.02281 0.00000 0.00000 0.09194 0.00000 + 37 8D 0 0.00000 -0.00606 -0.00875 0.00000 -0.00182 + 38 8D+1 0.00589 0.00000 0.00000 0.00900 0.00000 + 39 8D-1 0.00963 0.00000 0.00000 0.00192 0.00000 + 40 8D+2 0.00000 -0.01023 0.00612 0.00000 -0.00153 + 41 8D-2 0.00000 0.01372 -0.00104 0.00000 -0.00027 + 42 9D 0 0.00000 -0.00659 -0.00387 0.00000 0.00806 + 43 9D+1 0.01201 0.00000 0.00000 0.00939 0.00000 + 44 9D-1 0.02175 0.00000 0.00000 0.00718 0.00000 + 45 9D+2 0.00000 -0.00133 -0.00852 0.00000 0.01843 + 46 9D-2 0.00000 0.02240 0.00874 0.00000 0.00255 + 47 3 H 1S 0.00000 -0.27259 0.28327 0.00000 0.00561 + 48 2S 0.00000 -0.24005 0.24685 0.00000 -0.29088 + 49 3S 0.00000 0.00113 0.00408 0.00000 -0.37022 + 50 4PX 0.00000 -0.01525 0.01215 0.00000 -0.00105 + 51 4PY 0.00000 0.00103 -0.01036 0.00000 0.00387 + 52 4PZ 0.01084 0.00000 0.00000 -0.00743 0.00000 + 53 5PX 0.00000 -0.04147 0.04043 0.00000 -0.02823 + 54 5PY 0.00000 0.02962 -0.00887 0.00000 -0.01721 + 55 5PZ -0.01284 0.00000 0.00000 0.00444 0.00000 + 56 4 H 1S 0.00000 -0.05186 0.20601 0.00000 -0.00491 + 57 2S 0.00000 -0.01727 0.14161 0.00000 -0.11242 + 58 3S 0.00000 0.01535 -0.00313 0.00000 -1.02873 + 59 4PX 0.00000 0.00889 -0.01706 0.00000 -0.00523 + 60 4PY 0.00000 0.01195 0.01684 0.00000 -0.00124 + 61 4PZ 0.01260 0.00000 0.00000 0.02299 0.00000 + 62 5PX 0.00000 -0.00008 -0.00786 0.00000 -0.01019 + 63 5PY 0.00000 -0.00740 0.02645 0.00000 0.01001 + 64 5PZ 0.00622 0.00000 0.00000 0.01159 0.00000 + 65 5 H 1S 0.24478 0.00469 -0.16917 -0.22461 0.01182 + 66 2S 0.19857 0.04776 -0.13892 -0.14643 -0.51047 + 67 3S 0.01249 -0.00564 -0.00332 0.00362 -1.12454 + 68 4PX -0.01018 0.00671 -0.00430 0.00619 -0.00036 + 69 4PY -0.00896 -0.00689 0.00256 0.00730 0.00128 + 70 4PZ -0.00880 -0.00005 0.01017 0.00508 -0.00100 + 71 5PX -0.00608 -0.01808 0.01525 0.00210 0.03407 + 72 5PY -0.03356 -0.00200 0.00310 -0.00552 0.01975 + 73 5PZ -0.03374 -0.00549 0.01434 0.01099 0.08942 + 74 6 H 1S -0.24478 0.00469 -0.16917 0.22461 0.01182 + 75 2S -0.19857 0.04776 -0.13892 0.14643 -0.51047 + 76 3S -0.01249 -0.00564 -0.00332 -0.00362 -1.12454 + 77 4PX 0.01018 0.00671 -0.00430 -0.00619 -0.00036 + 78 4PY 0.00896 -0.00689 0.00256 -0.00730 0.00128 + 79 4PZ -0.00880 0.00005 -0.01017 0.00508 0.00100 + 80 5PX 0.00608 -0.01808 0.01525 -0.00210 0.03407 + 81 5PY 0.03356 -0.00200 0.00310 0.00552 0.01975 + 82 5PZ -0.03374 0.00549 -0.01434 0.01099 -0.08942 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.05160 0.05832 0.06573 0.11530 0.14015 + 1 1 C 1S -0.01965 0.00000 -0.00403 0.00318 0.00818 + 2 2S 0.01695 0.00000 0.00704 -0.00139 -0.05820 + 3 3S 0.56025 0.00000 0.03637 0.09486 0.49666 + 4 4S 1.76404 0.00000 -0.07963 -1.99245 1.99906 + 5 5PX -0.02422 0.00000 0.06536 0.00940 -0.09047 + 6 5PY -0.00235 0.00000 -0.00993 0.02694 -0.01825 + 7 5PZ 0.00000 -0.06971 0.00000 0.00000 0.00000 + 8 6PX -0.25714 0.00000 0.04237 -0.08392 1.28147 + 9 6PY 0.22195 0.00000 -0.03773 0.79010 0.24382 + 10 6PZ 0.00000 -0.24910 0.00000 0.00000 0.00000 + 11 7PX -0.65262 0.00000 1.60990 0.00094 4.57756 + 12 7PY 0.55185 0.00000 0.20952 3.31553 -0.05405 + 13 7PZ 0.00000 -1.98391 0.00000 0.00000 0.00000 + 14 8D 0 0.00166 0.00000 0.00312 0.00159 -0.00118 + 15 8D+1 0.00000 -0.00412 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 17 8D+2 0.00890 0.00000 0.00035 0.00271 0.00886 + 18 8D-2 0.00139 0.00000 0.00202 0.00135 0.00574 + 19 9D 0 0.01682 0.00000 -0.07802 0.05887 0.22757 + 20 9D+1 0.00000 0.05624 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.03746 0.00000 0.00000 0.00000 + 22 9D+2 0.06727 0.00000 0.05350 0.13776 -0.09035 + 23 9D-2 0.00694 0.00000 0.02870 -0.09346 0.15279 + 24 2 O 1S 0.01488 0.00000 0.01116 -0.02580 0.00296 + 25 2S -0.03027 0.00000 -0.01897 0.03391 -0.00885 + 26 3S -0.10537 0.00000 -0.09667 0.31317 0.01038 + 27 4S -0.98503 0.00000 -0.33538 3.61293 -0.42035 + 28 5PX -0.04145 0.00000 -0.01492 -0.00075 -0.07014 + 29 5PY -0.00329 0.00000 0.00200 0.02406 -0.00682 + 30 5PZ 0.00000 -0.00711 0.00000 0.00000 0.00000 + 31 6PX -0.09882 0.00000 -0.01134 0.05348 -0.09467 + 32 6PY 0.04553 0.00000 0.00920 0.20769 0.02373 + 33 6PZ 0.00000 -0.01175 0.00000 0.00000 0.00000 + 34 7PX -0.43927 0.00000 -0.27297 -0.06757 -0.73363 + 35 7PY 0.34834 0.00000 0.23870 0.88993 0.11686 + 36 7PZ 0.00000 0.27975 0.00000 0.00000 0.00000 + 37 8D 0 0.00073 0.00000 -0.00105 -0.00057 -0.00017 + 38 8D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 -0.00211 0.00000 0.00000 0.00000 + 40 8D+2 -0.00176 0.00000 -0.00006 0.00025 0.00067 + 41 8D-2 -0.00222 0.00000 0.00003 0.00239 -0.00163 + 42 9D 0 -0.00003 0.00000 0.00513 -0.02395 -0.00458 + 43 9D+1 0.00000 -0.00021 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 45 9D+2 -0.01475 0.00000 -0.00017 -0.03310 0.00165 + 46 9D-2 0.01101 0.00000 0.01386 -0.01842 -0.02283 + 47 3 H 1S 0.00391 0.00000 -0.02115 -0.02294 0.08587 + 48 2S -0.82351 0.00000 -0.15853 -0.75038 2.24395 + 49 3S -2.39310 0.00000 4.62257 0.45069 5.50920 + 50 4PX 0.00044 0.00000 -0.00547 0.00100 0.01314 + 51 4PY -0.00384 0.00000 0.00257 0.00377 -0.01048 + 52 4PZ 0.00000 -0.00510 0.00000 0.00000 0.00000 + 53 5PX -0.19136 0.00000 -0.01953 -0.21200 0.38730 + 54 5PY 0.08238 0.00000 0.04396 -0.07098 -0.15797 + 55 5PZ 0.00000 0.13819 0.00000 0.00000 0.00000 + 56 4 H 1S 0.01355 0.00000 0.00147 -0.02392 0.01896 + 57 2S 0.76178 0.00000 0.18248 -0.53578 0.25336 + 58 3S 2.46765 0.00000 1.20064 2.94470 -0.79184 + 59 4PX -0.00086 0.00000 0.00575 0.00085 0.00966 + 60 4PY -0.00160 0.00000 -0.00214 0.00121 0.01235 + 61 4PZ 0.00000 0.00551 0.00000 0.00000 0.00000 + 62 5PX -0.17384 0.00000 -0.10125 0.12944 -0.00651 + 63 5PY 0.05014 0.00000 -0.04115 -0.07392 -0.08748 + 64 5PZ 0.00000 -0.04893 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00117 -0.01710 0.01067 -0.01963 -0.04320 + 66 2S -0.21058 0.22622 0.04064 -0.32481 -1.85614 + 67 3S -0.48138 4.51678 -2.67212 -1.53676 -2.96050 + 68 4PX -0.00015 0.00343 0.00276 -0.00051 0.01310 + 69 4PY -0.00258 0.00386 -0.00411 0.00734 0.00655 + 70 4PZ 0.00019 0.00252 -0.00434 -0.00387 0.01226 + 71 5PX 0.05065 -0.08432 -0.10350 0.04436 0.04361 + 72 5PY -0.01751 -0.02784 -0.00339 -0.04147 0.17096 + 73 5PZ 0.02722 -0.03016 0.05290 0.06803 0.34967 + 74 6 H 1S -0.00117 0.01710 0.01067 -0.01963 -0.04320 + 75 2S -0.21058 -0.22622 0.04064 -0.32481 -1.85614 + 76 3S -0.48138 -4.51678 -2.67212 -1.53676 -2.96050 + 77 4PX -0.00015 -0.00343 0.00276 -0.00051 0.01310 + 78 4PY -0.00258 -0.00386 -0.00411 0.00734 0.00655 + 79 4PZ -0.00019 0.00252 0.00434 0.00387 -0.01226 + 80 5PX 0.05065 0.08432 -0.10350 0.04436 0.04361 + 81 5PY -0.01751 0.02784 -0.00339 -0.04147 0.17096 + 82 5PZ -0.02722 -0.03016 -0.05290 -0.06803 -0.34967 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.15318 0.17166 0.20820 0.22204 0.24418 + 1 1 C 1S 0.00000 0.03578 -0.01246 0.02698 0.00000 + 2 2S 0.00000 -0.23313 0.02548 -0.12538 0.00000 + 3 3S 0.00000 1.96503 0.16730 1.01070 0.00000 + 4 4S 0.00000 9.50350 -2.88693 -0.29159 0.00000 + 5 5PX 0.00000 0.01972 -0.01965 0.02395 0.00000 + 6 5PY 0.00000 -0.10518 -0.02173 0.07325 0.00000 + 7 5PZ 0.10271 0.00000 0.00000 0.00000 0.00287 + 8 6PX 0.00000 -0.25244 0.63680 -0.22689 0.00000 + 9 6PY 0.00000 0.35107 0.00666 0.73003 0.00000 + 10 6PZ -1.47857 0.00000 0.00000 0.00000 0.38305 + 11 7PX 0.00000 -1.20782 -1.50947 -0.42988 0.00000 + 12 7PY 0.00000 0.54258 -0.04999 0.14143 0.00000 + 13 7PZ -4.84991 0.00000 0.00000 0.00000 -1.74396 + 14 8D 0 0.00000 0.00124 0.03108 0.02096 0.00000 + 15 8D+1 0.00603 0.00000 0.00000 0.00000 0.01192 + 16 8D-1 -0.00263 0.00000 0.00000 0.00000 -0.01457 + 17 8D+2 0.00000 -0.00007 -0.00579 0.00227 0.00000 + 18 8D-2 0.00000 -0.00083 0.01875 0.00597 0.00000 + 19 9D 0 0.00000 0.00077 -0.10990 -0.04105 0.00000 + 20 9D+1 -0.24260 0.00000 0.00000 0.00000 -0.14428 + 21 9D-1 -0.26151 0.00000 0.00000 0.00000 0.66030 + 22 9D+2 0.00000 0.06031 0.02325 0.29763 0.00000 + 23 9D-2 0.00000 0.04443 -0.05574 0.06758 0.00000 + 24 2 O 1S 0.00000 0.01109 0.01321 -0.03771 0.00000 + 25 2S 0.00000 -0.03766 -0.07686 0.10625 0.00000 + 26 3S 0.00000 0.02484 0.24684 0.06380 0.00000 + 27 4S 0.00000 -2.22550 5.93712 0.26995 0.00000 + 28 5PX 0.00000 -0.02323 -0.15676 0.04489 0.00000 + 29 5PY 0.00000 0.05957 -0.02183 -0.05233 0.00000 + 30 5PZ 0.05012 0.00000 0.00000 0.00000 -0.15753 + 31 6PX 0.00000 -0.01583 0.12814 -0.07985 0.00000 + 32 6PY 0.00000 0.00174 -0.15651 0.11667 0.00000 + 33 6PZ 0.04467 0.00000 0.00000 0.00000 -0.13474 + 34 7PX 0.00000 0.32272 3.04039 -0.27177 0.00000 + 35 7PY 0.00000 -0.97016 0.83157 2.84858 0.00000 + 36 7PZ 0.69458 0.00000 0.00000 0.00000 2.06480 + 37 8D 0 0.00000 -0.00020 0.00611 0.01077 0.00000 + 38 8D+1 0.00118 0.00000 0.00000 0.00000 -0.00824 + 39 8D-1 0.00073 0.00000 0.00000 0.00000 -0.02046 + 40 8D+2 0.00000 -0.00189 0.00033 0.00915 0.00000 + 41 8D-2 0.00000 -0.00009 -0.01005 -0.00677 0.00000 + 42 9D 0 0.00000 0.02063 -0.04719 -0.02394 0.00000 + 43 9D+1 0.01401 0.00000 0.00000 0.00000 0.03974 + 44 9D-1 0.01999 0.00000 0.00000 0.00000 0.10370 + 45 9D+2 0.00000 0.04333 0.03451 -0.04815 0.00000 + 46 9D-2 0.00000 0.01132 -0.02269 0.06257 0.00000 + 47 3 H 1S 0.00000 -0.03122 -0.02490 -0.00924 0.00000 + 48 2S 0.00000 -2.00103 0.71949 -1.83614 0.00000 + 49 3S 0.00000 -3.06209 -0.52474 -0.40959 0.00000 + 50 4PX 0.00000 -0.03300 0.01189 -0.00269 0.00000 + 51 4PY 0.00000 0.01390 0.00084 -0.00765 0.00000 + 52 4PZ -0.00569 0.00000 0.00000 0.00000 -0.00835 + 53 5PX 0.00000 -0.37356 0.31092 -0.44421 0.00000 + 54 5PY 0.00000 0.01069 -0.13362 0.49002 0.00000 + 55 5PZ 0.16265 0.00000 0.00000 0.00000 -0.29008 + 56 4 H 1S 0.00000 -0.00034 -0.00584 -0.00126 0.00000 + 57 2S 0.00000 0.07242 -3.88653 0.88016 0.00000 + 58 3S 0.00000 -0.00356 -1.08433 2.05354 0.00000 + 59 4PX 0.00000 0.00950 0.06116 -0.02241 0.00000 + 60 4PY 0.00000 -0.00466 -0.02311 0.01726 0.00000 + 61 4PZ 0.00106 0.00000 0.00000 0.00000 0.00980 + 62 5PX 0.00000 0.00109 0.85588 -0.65230 0.00000 + 63 5PY 0.00000 0.10063 -0.55728 -0.08447 0.00000 + 64 5PZ -0.04027 0.00000 0.00000 0.00000 -0.12996 + 65 5 H 1S 0.07919 -0.00096 0.01055 0.02173 0.02048 + 66 2S 2.74999 -1.47017 -0.63821 -0.88404 -0.86163 + 67 3S 5.37484 -0.97116 1.08321 -0.43795 1.20746 + 68 4PX -0.00633 0.01019 -0.00413 0.00295 0.00120 + 69 4PY -0.00754 0.00900 -0.00701 -0.00675 -0.01704 + 70 4PZ -0.01726 0.02232 0.00870 0.00966 -0.00645 + 71 5PX -0.30685 0.20301 0.01218 0.00166 0.37632 + 72 5PY -0.26116 0.00858 0.27858 0.28685 -0.21735 + 73 5PZ -0.41945 0.29962 0.28747 0.28227 0.29584 + 74 6 H 1S -0.07919 -0.00096 0.01055 0.02173 -0.02048 + 75 2S -2.74999 -1.47017 -0.63821 -0.88404 0.86163 + 76 3S -5.37484 -0.97116 1.08321 -0.43795 -1.20746 + 77 4PX 0.00633 0.01019 -0.00413 0.00295 -0.00120 + 78 4PY 0.00754 0.00900 -0.00701 -0.00675 0.01704 + 79 4PZ -0.01726 -0.02232 -0.00870 -0.00966 -0.00645 + 80 5PX 0.30685 0.20301 0.01218 0.00166 -0.37632 + 81 5PY 0.26116 0.00858 0.27858 0.28685 0.21735 + 82 5PZ -0.41945 -0.29962 -0.28747 -0.28227 0.29584 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.28109 0.28158 0.32613 0.33844 0.38386 + 1 1 C 1S 0.00000 0.00751 0.00611 -0.00121 -0.04459 + 2 2S 0.00000 -0.01808 -0.02353 0.02438 0.08112 + 3 3S 0.00000 -0.06461 -0.01250 0.29716 0.38914 + 4 4S 0.00000 1.77525 3.02558 -0.92380 3.13162 + 5 5PX 0.00000 -0.24057 0.14747 0.03617 0.03171 + 6 5PY 0.00000 0.02563 0.07577 -0.17348 0.13783 + 7 5PZ 0.25897 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.52641 1.32301 0.44764 0.38255 + 9 6PY 0.00000 -0.73137 -0.92855 1.13767 1.40823 + 10 6PZ 1.01511 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 1.32138 0.16094 0.92827 1.17882 + 12 7PY 0.00000 -0.97998 -2.19076 1.27724 0.86676 + 13 7PZ -1.32504 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.01203 -0.04580 0.04871 0.03777 + 15 8D+1 -0.05062 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.00164 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.05660 -0.04574 0.06743 0.01725 + 18 8D-2 0.00000 0.00157 -0.03294 -0.03085 -0.03740 + 19 9D 0 0.00000 -0.46500 0.12614 0.10661 -0.06008 + 20 9D+1 0.68619 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.09576 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.01867 -0.42319 0.21894 0.42593 + 23 9D-2 0.00000 0.24446 0.52493 0.43589 0.54920 + 24 2 O 1S 0.00000 -0.02002 -0.03958 0.01561 0.00718 + 25 2S 0.00000 0.08812 0.12957 -0.05762 -0.05501 + 26 3S 0.00000 -0.12786 -0.01201 -0.02726 0.16083 + 27 4S 0.00000 -2.22716 -3.44615 1.62883 1.60468 + 28 5PX 0.00000 0.08943 0.01086 0.10201 0.01652 + 29 5PY 0.00000 0.06981 0.07705 -0.18954 -0.02165 + 30 5PZ -0.05037 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.20194 0.01531 0.17508 0.14552 + 32 6PY 0.00000 -0.08943 -0.23332 0.12623 0.24349 + 33 6PZ -0.09619 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.40939 1.58252 0.23883 -0.67815 + 35 7PY 0.00000 -0.89943 -1.99909 -0.45098 0.53233 + 36 7PZ 0.76642 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00326 0.00581 0.00364 0.00573 + 38 8D+1 -0.00917 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.01119 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00467 -0.01056 -0.00790 0.01019 + 41 8D-2 0.00000 -0.01116 0.00722 0.00647 0.01222 + 42 9D 0 0.00000 0.05297 0.00136 -0.03848 -0.02539 + 43 9D+1 -0.01128 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.03523 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.05287 0.07906 -0.04746 -0.08607 + 46 9D-2 0.00000 0.05087 0.02100 0.00304 -0.00918 + 47 3 H 1S 0.00000 -0.07006 0.09696 0.07842 -0.05022 + 48 2S 0.00000 -0.71954 3.94546 1.16107 -1.33027 + 49 3S 0.00000 2.47814 -0.30718 1.10508 0.69133 + 50 4PX 0.00000 0.00821 0.00540 -0.00091 -0.01274 + 51 4PY 0.00000 0.01908 0.01657 -0.00895 -0.00575 + 52 4PZ 0.00531 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.35456 0.74700 -0.03183 0.42358 + 54 5PY 0.00000 0.23181 0.37029 0.00779 0.73087 + 55 5PZ 0.77360 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 -0.02883 -0.14726 -0.10224 -0.03966 + 57 2S 0.00000 -0.38224 -0.82788 -0.29148 0.06643 + 58 3S 0.00000 -0.63310 -2.07038 0.65961 0.37188 + 59 4PX 0.00000 0.00561 0.00490 -0.00347 0.00856 + 60 4PY 0.00000 -0.01893 -0.00561 -0.01530 0.00083 + 61 4PZ 0.00735 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 -0.40493 -0.39656 -0.67442 -0.01048 + 63 5PY 0.00000 -0.02626 0.41973 0.55708 0.59267 + 64 5PZ -0.48003 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.07754 0.04725 -0.05311 0.00173 -0.06827 + 66 2S -2.09621 0.87881 -1.15779 -0.72522 -2.16667 + 67 3S 2.13160 -1.11683 0.76111 -0.86974 -1.14536 + 68 4PX -0.00458 -0.00283 -0.00309 0.00131 0.00577 + 69 4PY 0.00512 0.00115 0.00481 -0.01135 -0.00158 + 70 4PZ -0.00222 0.00291 -0.00188 0.00200 0.01371 + 71 5PX -0.38078 -0.47485 0.14877 0.08623 -0.50498 + 72 5PY 0.27506 -0.00497 0.12249 -0.51326 -0.35367 + 73 5PZ 0.18976 0.28032 0.01073 0.60387 0.23121 + 74 6 H 1S 0.07754 0.04725 -0.05311 0.00173 -0.06827 + 75 2S 2.09621 0.87881 -1.15779 -0.72522 -2.16667 + 76 3S -2.13160 -1.11683 0.76111 -0.86974 -1.14536 + 77 4PX 0.00458 -0.00283 -0.00309 0.00131 0.00577 + 78 4PY -0.00512 0.00115 0.00481 -0.01135 -0.00158 + 79 4PZ -0.00222 -0.00291 0.00188 -0.00200 -0.01371 + 80 5PX 0.38078 -0.47485 0.14877 0.08623 -0.50498 + 81 5PY -0.27506 -0.00497 0.12249 -0.51326 -0.35367 + 82 5PZ 0.18976 -0.28032 -0.01073 -0.60387 -0.23121 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.39238 0.41990 0.43687 0.43973 0.46338 + 1 1 C 1S 0.00000 0.04844 -0.04686 0.00000 0.10146 + 2 2S 0.00000 -0.07181 0.03626 0.00000 -0.13597 + 3 3S 0.00000 -1.17071 1.48927 0.00000 -2.19683 + 4 4S 0.00000 -2.98618 2.85996 0.00000 -9.48050 + 5 5PX 0.00000 0.06382 0.12661 0.00000 0.01464 + 6 5PY 0.00000 -0.00369 -0.06068 0.00000 0.13296 + 7 5PZ 0.18561 0.00000 0.00000 -0.03149 0.00000 + 8 6PX 0.00000 1.75464 3.38647 0.00000 0.46489 + 9 6PY 0.00000 -0.65042 -0.01574 0.00000 0.35131 + 10 6PZ 0.92875 0.00000 0.00000 -3.26484 0.00000 + 11 7PX 0.00000 1.72633 3.12191 0.00000 0.51039 + 12 7PY 0.00000 -0.44351 -0.30670 0.00000 0.56605 + 13 7PZ 2.81385 0.00000 0.00000 -1.79414 0.00000 + 14 8D 0 0.00000 0.02696 0.03962 0.00000 0.00178 + 15 8D+1 0.05113 0.00000 0.00000 -0.05073 0.00000 + 16 8D-1 -0.02545 0.00000 0.00000 -0.00946 0.00000 + 17 8D+2 0.00000 -0.03391 -0.03337 0.00000 -0.01267 + 18 8D-2 0.00000 -0.03686 0.03320 0.00000 0.01411 + 19 9D 0 0.00000 -0.50050 0.58481 0.00000 0.23879 + 20 9D+1 -0.49173 0.00000 0.00000 -0.10167 0.00000 + 21 9D-1 0.69167 0.00000 0.00000 -0.22493 0.00000 + 22 9D+2 0.00000 -0.17000 -0.33813 0.00000 -0.31009 + 23 9D-2 0.00000 0.96909 0.09607 0.00000 -0.56857 + 24 2 O 1S 0.00000 -0.00409 0.00975 0.00000 -0.00578 + 25 2S 0.00000 0.04084 -0.01793 0.00000 -0.01328 + 26 3S 0.00000 -0.19988 -0.04816 0.00000 0.19489 + 27 4S 0.00000 -3.85550 -1.07342 0.00000 11.25450 + 28 5PX 0.00000 -0.12527 0.07680 0.00000 0.10466 + 29 5PY 0.00000 0.05943 -0.00946 0.00000 0.20539 + 30 5PZ -0.04769 0.00000 0.00000 -0.10143 0.00000 + 31 6PX 0.00000 -0.25781 0.05253 0.00000 0.50760 + 32 6PY 0.00000 -0.07304 0.01458 0.00000 0.34322 + 33 6PZ 0.03153 0.00000 0.00000 -0.24726 0.00000 + 34 7PX 0.00000 -2.07328 -0.55562 0.00000 1.34647 + 35 7PY 0.00000 -1.16214 0.32817 0.00000 1.95272 + 36 7PZ -1.74817 0.00000 0.00000 -0.34557 0.00000 + 37 8D 0 0.00000 -0.00734 -0.00321 0.00000 0.01447 + 38 8D+1 0.01464 0.00000 0.00000 0.02309 0.00000 + 39 8D-1 0.00567 0.00000 0.00000 -0.01554 0.00000 + 40 8D+2 0.00000 0.01086 -0.01668 0.00000 0.01795 + 41 8D-2 0.00000 0.00392 -0.00571 0.00000 0.01993 + 42 9D 0 0.00000 0.06534 0.01200 0.00000 -0.07543 + 43 9D+1 -0.03430 0.00000 0.00000 -0.09772 0.00000 + 44 9D-1 0.05742 0.00000 0.00000 0.08923 0.00000 + 45 9D+2 0.00000 -0.07442 0.05243 0.00000 0.01224 + 46 9D-2 0.00000 0.03976 -0.01525 0.00000 -0.13180 + 47 3 H 1S 0.00000 0.00701 -0.05620 0.00000 0.02775 + 48 2S 0.00000 4.52539 4.38554 0.00000 1.50793 + 49 3S 0.00000 1.57765 2.63618 0.00000 1.72348 + 50 4PX 0.00000 0.01884 0.02542 0.00000 0.01383 + 51 4PY 0.00000 0.00186 -0.01264 0.00000 -0.01769 + 52 4PZ -0.00453 0.00000 0.00000 0.00818 0.00000 + 53 5PX 0.00000 1.04580 0.73880 0.00000 -0.45286 + 54 5PY 0.00000 0.74707 -0.70845 0.00000 -0.11002 + 55 5PZ -0.83304 0.00000 0.00000 1.02248 0.00000 + 56 4 H 1S 0.00000 0.08428 -0.01317 0.00000 -0.08537 + 57 2S 0.00000 3.35295 -0.22163 0.00000 -5.12271 + 58 3S 0.00000 -0.32545 -0.62035 0.00000 -0.00035 + 59 4PX 0.00000 -0.02877 -0.00623 0.00000 0.04837 + 60 4PY 0.00000 0.01389 0.00641 0.00000 0.00787 + 61 4PZ -0.00416 0.00000 0.00000 0.00873 0.00000 + 62 5PX 0.00000 0.31165 -0.21508 0.00000 0.99371 + 63 5PY 0.00000 0.65939 -1.08282 0.00000 -0.43660 + 64 5PZ 0.62269 0.00000 0.00000 1.19306 0.00000 + 65 5 H 1S -0.04226 0.04780 0.01211 -0.03278 0.02813 + 66 2S -1.05155 0.69134 -3.53436 4.15546 0.88959 + 67 3S -2.07201 -0.03058 -1.53716 1.58002 0.51974 + 68 4PX 0.00769 -0.01350 0.00584 -0.01385 0.00323 + 69 4PY 0.01070 0.00062 0.01061 -0.01364 0.00089 + 70 4PZ 0.01176 -0.00332 0.01812 -0.01247 -0.00374 + 71 5PX 0.51890 -0.50014 -0.21372 -0.91751 0.03261 + 72 5PY -1.11790 -0.52780 0.50986 -0.64001 0.67566 + 73 5PZ -0.16172 0.91581 0.64404 -0.89614 -0.14030 + 74 6 H 1S 0.04226 0.04780 0.01211 0.03278 0.02813 + 75 2S 1.05155 0.69134 -3.53436 -4.15546 0.88959 + 76 3S 2.07201 -0.03058 -1.53716 -1.58002 0.51974 + 77 4PX -0.00769 -0.01350 0.00584 0.01385 0.00323 + 78 4PY -0.01070 0.00062 0.01061 0.01364 0.00089 + 79 4PZ 0.01176 0.00332 -0.01812 -0.01247 0.00374 + 80 5PX -0.51890 -0.50014 -0.21372 0.91751 0.03261 + 81 5PY 1.11790 -0.52780 0.50986 0.64001 0.67566 + 82 5PZ -0.16172 -0.91581 -0.64404 -0.89614 0.14030 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.47188 0.51825 0.55307 0.57663 0.60960 + 1 1 C 1S 0.00000 0.00000 -0.04700 -0.06191 -0.09384 + 2 2S 0.00000 0.00000 -0.12894 -0.08292 -0.04326 + 3 3S 0.00000 0.00000 5.13697 5.51577 6.40430 + 4 4S 0.00000 0.00000 4.98340 1.01753 -1.51021 + 5 5PX 0.00000 0.00000 -0.02997 -0.08358 0.20548 + 6 5PY 0.00000 0.00000 0.32037 0.10427 -0.17308 + 7 5PZ -0.05438 0.00595 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 1.40106 -1.51608 0.32865 + 9 6PY 0.00000 0.00000 2.64984 1.75691 -0.60822 + 10 6PZ -3.13974 0.05349 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.21379 -0.60221 0.25171 + 12 7PY 0.00000 0.00000 0.71636 0.99570 0.19544 + 13 7PZ -2.50243 -0.20189 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00803 -0.00305 -0.00549 + 15 8D+1 -0.02440 0.00122 0.00000 0.00000 0.00000 + 16 8D-1 -0.03394 -0.00159 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00892 0.01759 -0.01434 + 18 8D-2 0.00000 0.00000 0.00371 0.00013 -0.00363 + 19 9D 0 0.00000 0.00000 -0.05703 -0.02342 -1.33759 + 20 9D+1 -1.04991 -0.19247 0.00000 0.00000 0.00000 + 21 9D-1 -0.40496 -0.09164 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.82143 -0.45411 1.04066 + 23 9D-2 0.00000 0.00000 0.03139 0.23237 -0.78569 + 24 2 O 1S 0.00000 0.00000 -0.05171 0.01293 0.01759 + 25 2S 0.00000 0.00000 0.07521 0.00558 -0.02994 + 26 3S 0.00000 0.00000 0.64212 -0.39117 -0.12528 + 27 4S 0.00000 0.00000 -0.85993 0.77017 7.04635 + 28 5PX 0.00000 0.00000 0.04868 -0.03606 0.04274 + 29 5PY 0.00000 0.00000 0.10289 0.12963 -0.09905 + 30 5PZ -0.04688 0.00378 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00389 0.07218 0.28925 + 32 6PY 0.00000 0.00000 0.00236 0.40046 -0.44106 + 33 6PZ 0.12785 0.01397 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 1.02530 -1.47862 0.75679 + 35 7PY 0.00000 0.00000 -1.89382 1.81688 2.29430 + 36 7PZ 0.73128 0.20374 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00451 0.00416 -0.01335 + 38 8D+1 -0.02062 -0.00759 0.00000 0.00000 0.00000 + 39 8D-1 0.00945 0.00347 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00998 -0.01219 -0.00273 + 41 8D-2 0.00000 0.00000 0.00933 -0.00827 0.01305 + 42 9D 0 0.00000 0.00000 0.02520 -0.01760 0.00852 + 43 9D+1 0.07605 0.01381 0.00000 0.00000 0.00000 + 44 9D-1 0.01408 -0.01212 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.03367 0.02010 -0.00127 + 46 9D-2 0.00000 0.00000 -0.05090 0.05002 -0.00589 + 47 3 H 1S 0.00000 0.00000 -0.01541 -0.05859 0.14857 + 48 2S 0.00000 0.00000 0.86973 -3.94109 -4.99400 + 49 3S 0.00000 0.00000 -0.81926 -1.19673 0.92298 + 50 4PX 0.00000 0.00000 -0.00024 -0.01451 -0.00716 + 51 4PY 0.00000 0.00000 0.02426 -0.01518 -0.00328 + 52 4PZ 0.00621 -0.03068 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.37764 -1.18253 -1.20427 + 54 5PY 0.00000 0.00000 -1.72258 1.48142 0.89555 + 55 5PZ 0.01490 1.21932 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00000 -0.01493 0.01571 -0.08312 + 57 2S 0.00000 0.00000 -1.02328 1.69165 -4.41172 + 58 3S 0.00000 0.00000 -0.40583 1.23162 0.34722 + 59 4PX 0.00000 0.00000 -0.00314 -0.00749 0.01839 + 60 4PY 0.00000 0.00000 0.00249 -0.00195 0.00194 + 61 4PZ -0.01062 -0.00003 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.43757 -0.22846 0.91908 + 63 5PY 0.00000 0.00000 0.96472 -0.81619 -1.07926 + 64 5PZ -0.86623 -0.26725 0.00000 0.00000 0.00000 + 65 5 H 1S -0.05286 -0.01181 -0.00139 0.00151 -0.09418 + 66 2S 4.91722 0.15156 -3.62215 -1.90258 -1.47136 + 67 3S 2.02724 0.14242 -0.55589 -0.27953 -0.55360 + 68 4PX -0.00986 -0.02722 0.00308 -0.01252 0.01694 + 69 4PY 0.00059 -0.00094 0.01671 0.00837 -0.01912 + 70 4PZ -0.01689 0.01580 0.00397 0.00234 -0.00597 + 71 5PX -0.39557 1.25173 0.69523 1.29086 -0.45733 + 72 5PY -1.23611 0.09939 -0.11963 -0.46709 1.52425 + 73 5PZ -0.47977 -0.64352 1.39824 0.75311 1.23697 + 74 6 H 1S 0.05286 0.01181 -0.00139 0.00151 -0.09418 + 75 2S -4.91722 -0.15156 -3.62215 -1.90258 -1.47136 + 76 3S -2.02724 -0.14242 -0.55589 -0.27953 -0.55360 + 77 4PX 0.00986 0.02722 0.00308 -0.01252 0.01694 + 78 4PY -0.00059 0.00094 0.01671 0.00837 -0.01912 + 79 4PZ -0.01689 0.01580 -0.00397 -0.00234 0.00597 + 80 5PX 0.39557 -1.25173 0.69523 1.29086 -0.45733 + 81 5PY 1.23611 -0.09939 -0.11963 -0.46709 1.52425 + 82 5PZ -0.47977 -0.64352 -1.39824 -0.75311 -1.23697 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.62702 0.63435 0.65531 0.66202 0.68225 + 1 1 C 1S 0.00000 0.07506 -0.01668 0.00000 -0.01397 + 2 2S 0.00000 0.02313 -0.04115 0.00000 0.06930 + 3 3S 0.00000 -6.05775 1.86504 0.00000 0.84950 + 4 4S 0.00000 -0.47535 -0.35495 0.00000 1.74373 + 5 5PX 0.00000 0.13734 -0.14966 0.00000 -0.05852 + 6 5PY 0.00000 0.17897 -0.08739 0.00000 -0.04618 + 7 5PZ 0.29257 0.00000 0.00000 -0.15350 0.00000 + 8 6PX 0.00000 3.48050 5.56513 0.00000 5.67134 + 9 6PY 0.00000 0.34882 -0.63638 0.00000 2.22650 + 10 6PZ -2.02835 0.00000 0.00000 -7.51565 0.00000 + 11 7PX 0.00000 0.52657 -0.88459 0.00000 0.35169 + 12 7PY 0.00000 0.29752 -0.43823 0.00000 -0.53066 + 13 7PZ 1.24181 0.00000 0.00000 -0.93077 0.00000 + 14 8D 0 0.00000 0.00874 -0.01323 0.00000 0.02740 + 15 8D+1 0.00477 0.00000 0.00000 0.00649 0.00000 + 16 8D-1 -0.01994 0.00000 0.00000 -0.00087 0.00000 + 17 8D+2 0.00000 0.00255 -0.02987 0.00000 0.03368 + 18 8D-2 0.00000 0.01896 0.00683 0.00000 0.01073 + 19 9D 0 0.00000 -1.09532 2.06929 0.00000 1.53747 + 20 9D+1 -2.27027 0.00000 0.00000 -0.15615 0.00000 + 21 9D-1 -1.09638 0.00000 0.00000 -0.73283 0.00000 + 22 9D+2 0.00000 -0.33998 -0.27841 0.00000 -0.46844 + 23 9D-2 0.00000 -0.06607 0.71600 0.00000 0.74069 + 24 2 O 1S 0.00000 -0.02539 -0.03204 0.00000 0.07127 + 25 2S 0.00000 0.03314 -0.01472 0.00000 -0.05294 + 26 3S 0.00000 0.36369 1.07533 0.00000 -1.66613 + 27 4S 0.00000 -0.50980 3.73393 0.00000 -4.91466 + 28 5PX 0.00000 0.03813 0.18057 0.00000 -0.13422 + 29 5PY 0.00000 0.12383 -0.08665 0.00000 0.02117 + 30 5PZ -0.13541 0.00000 0.00000 0.00905 0.00000 + 31 6PX 0.00000 0.14260 0.55502 0.00000 -0.91501 + 32 6PY 0.00000 0.30597 -0.51967 0.00000 0.71708 + 33 6PZ -0.44573 0.00000 0.00000 0.17214 0.00000 + 34 7PX 0.00000 0.10324 1.83702 0.00000 0.15667 + 35 7PY 0.00000 -0.09962 -0.52860 0.00000 -0.45754 + 36 7PZ -0.79802 0.00000 0.00000 0.42595 0.00000 + 37 8D 0 0.00000 -0.01056 -0.00332 0.00000 0.00852 + 38 8D+1 -0.01285 0.00000 0.00000 0.00050 0.00000 + 39 8D-1 0.01268 0.00000 0.00000 0.00345 0.00000 + 40 8D+2 0.00000 0.00834 0.00862 0.00000 0.00137 + 41 8D-2 0.00000 -0.00607 -0.00057 0.00000 0.00215 + 42 9D 0 0.00000 0.03459 -0.01776 0.00000 -0.12852 + 43 9D+1 0.03776 0.00000 0.00000 0.03438 0.00000 + 44 9D-1 -0.01282 0.00000 0.00000 -0.00083 0.00000 + 45 9D+2 0.00000 0.01791 0.04739 0.00000 -0.10987 + 46 9D-2 0.00000 0.08432 -0.08107 0.00000 -0.07760 + 47 3 H 1S 0.00000 0.10852 -0.01988 0.00000 -0.08265 + 48 2S 0.00000 7.97383 12.57744 0.00000 12.35017 + 49 3S 0.00000 0.96641 -0.93843 0.00000 0.18781 + 50 4PX 0.00000 -0.00590 -0.00209 0.00000 0.00873 + 51 4PY 0.00000 0.01839 -0.03370 0.00000 -0.04041 + 52 4PZ 0.04461 0.00000 0.00000 0.01362 0.00000 + 53 5PX 0.00000 3.89821 4.96728 0.00000 4.47687 + 54 5PY 0.00000 -1.76416 -0.32591 0.00000 -1.53661 + 55 5PZ -2.28843 0.00000 0.00000 -0.31348 0.00000 + 56 4 H 1S 0.00000 0.01124 -0.07082 0.00000 0.24445 + 57 2S 0.00000 -1.11090 -3.89149 0.00000 6.32767 + 58 3S 0.00000 -0.00854 -1.00778 0.00000 0.20009 + 59 4PX 0.00000 0.01044 0.00973 0.00000 -0.01910 + 60 4PY 0.00000 0.01286 0.00318 0.00000 -0.01571 + 61 4PZ -0.02570 0.00000 0.00000 0.01950 0.00000 + 62 5PX 0.00000 -0.02624 1.56249 0.00000 -2.94089 + 63 5PY 0.00000 -1.29585 0.30317 0.00000 2.28392 + 64 5PZ 0.45071 0.00000 0.00000 -0.98030 0.00000 + 65 5 H 1S -0.12936 -0.05630 0.05888 0.10115 -0.03395 + 66 2S 6.81872 -0.48011 -7.30430 12.70799 -7.56724 + 67 3S -1.42956 -0.37112 0.83259 0.99937 -0.21138 + 68 4PX -0.01737 -0.00958 -0.02699 0.00242 -0.01333 + 69 4PY -0.03192 0.02211 0.01328 -0.00350 -0.01668 + 70 4PZ 0.00670 -0.00422 0.01861 0.02262 0.00497 + 71 5PX -0.33126 0.19039 2.40675 -2.35645 1.85357 + 72 5PY -0.05272 -1.00720 1.74561 -1.79885 1.44344 + 73 5PZ -2.57640 0.67904 1.42913 -4.88494 1.94003 + 74 6 H 1S 0.12936 -0.05630 0.05888 -0.10115 -0.03395 + 75 2S -6.81872 -0.48011 -7.30430 -12.70799 -7.56724 + 76 3S 1.42956 -0.37112 0.83259 -0.99937 -0.21138 + 77 4PX 0.01737 -0.00958 -0.02699 -0.00242 -0.01333 + 78 4PY 0.03192 0.02211 0.01328 0.00350 -0.01668 + 79 4PZ 0.00670 0.00422 -0.01861 0.02262 -0.00497 + 80 5PX 0.33126 0.19039 2.40675 2.35645 1.85357 + 81 5PY 0.05272 -1.00720 1.74561 1.79885 1.44344 + 82 5PZ -2.57640 -0.67904 -1.42913 -4.88494 -1.94003 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 0.73033 0.74477 0.75632 0.91035 0.96380 + 1 1 C 1S -0.03671 0.00000 -0.02624 0.02709 0.00000 + 2 2S 0.13498 0.00000 0.07047 0.13188 0.00000 + 3 3S -2.75304 0.00000 -0.74365 -2.54948 0.00000 + 4 4S -1.56955 0.00000 0.29181 -1.14637 0.00000 + 5 5PX -0.01131 0.00000 -0.02341 -0.37333 0.00000 + 6 5PY -0.28043 0.00000 -0.14923 -0.38382 0.00000 + 7 5PZ 0.00000 0.04144 0.00000 0.00000 -0.62956 + 8 6PX 0.86155 0.00000 -0.83818 1.39597 0.00000 + 9 6PY -2.33977 0.00000 -1.57509 5.14650 0.00000 + 10 6PZ 0.00000 -2.20670 0.00000 0.00000 3.39737 + 11 7PX -0.65378 0.00000 0.68052 0.20022 0.00000 + 12 7PY -0.56723 0.00000 -0.60646 1.06429 0.00000 + 13 7PZ 0.00000 0.66075 0.00000 0.00000 1.67115 + 14 8D 0 0.02423 0.00000 0.03341 0.17489 0.00000 + 15 8D+1 0.00000 -0.00593 0.00000 0.00000 0.22294 + 16 8D-1 0.00000 -0.01594 0.00000 0.00000 0.20382 + 17 8D+2 0.06262 0.00000 0.00995 0.07550 0.00000 + 18 8D-2 -0.00490 0.00000 0.03483 0.03743 0.00000 + 19 9D 0 -0.37866 0.00000 -2.20437 -0.21749 0.00000 + 20 9D+1 0.00000 -2.66063 0.00000 0.00000 -1.15157 + 21 9D-1 0.00000 2.78369 0.00000 0.00000 -0.43628 + 22 9D+2 -3.04147 0.00000 -0.59828 0.80401 0.00000 + 23 9D-2 -1.69471 0.00000 2.70424 0.62968 0.00000 + 24 2 O 1S 0.03154 0.00000 0.04708 -0.04302 0.00000 + 25 2S 0.00292 0.00000 -0.05497 -0.05446 0.00000 + 26 3S -1.09712 0.00000 -1.07959 1.36964 0.00000 + 27 4S -0.28434 0.00000 -1.85527 1.88770 0.00000 + 28 5PX 0.04937 0.00000 0.04574 0.14730 0.00000 + 29 5PY -0.26388 0.00000 -0.08828 0.00332 0.00000 + 30 5PZ 0.00000 0.18447 0.00000 0.00000 -0.05155 + 31 6PX 0.00226 0.00000 0.86785 -0.37082 0.00000 + 32 6PY -1.18329 0.00000 -0.69438 1.41205 0.00000 + 33 6PZ 0.00000 0.94052 0.00000 0.00000 -0.43722 + 34 7PX 0.71149 0.00000 0.42085 -0.76078 0.00000 + 35 7PY -0.87297 0.00000 -1.29879 1.06620 0.00000 + 36 7PZ 0.00000 0.02379 0.00000 0.00000 -1.39929 + 37 8D 0 0.00884 0.00000 -0.01722 0.00306 0.00000 + 38 8D+1 0.00000 -0.00669 0.00000 0.00000 0.00232 + 39 8D-1 0.00000 -0.03383 0.00000 0.00000 0.01428 + 40 8D+2 -0.01111 0.00000 0.02374 -0.01782 0.00000 + 41 8D-2 0.01884 0.00000 -0.04138 0.01205 0.00000 + 42 9D 0 -0.03527 0.00000 -0.10722 -0.29091 0.00000 + 43 9D+1 0.00000 0.03541 0.00000 0.00000 -0.23134 + 44 9D-1 0.00000 0.23982 0.00000 0.00000 -0.50688 + 45 9D+2 -0.09540 0.00000 0.08703 -0.71644 0.00000 + 46 9D-2 -0.09479 0.00000 0.08257 -0.06312 0.00000 + 47 3 H 1S -0.02134 0.00000 -0.08173 -0.13745 0.00000 + 48 2S 4.98669 0.00000 -0.52720 0.49231 0.00000 + 49 3S -0.46464 0.00000 0.74870 -0.11735 0.00000 + 50 4PX -0.01175 0.00000 0.00573 0.07670 0.00000 + 51 4PY -0.01974 0.00000 -0.01566 -0.08151 0.00000 + 52 4PZ 0.00000 0.01586 0.00000 0.00000 -0.06330 + 53 5PX 0.92494 0.00000 -0.49337 0.18708 0.00000 + 54 5PY -2.09471 0.00000 1.62137 -0.48012 0.00000 + 55 5PZ 0.00000 -2.10792 0.00000 0.00000 -1.23728 + 56 4 H 1S -0.16996 0.00000 0.25611 -0.12374 0.00000 + 57 2S -3.56191 0.00000 -0.96310 2.89597 0.00000 + 58 3S -0.63891 0.00000 -0.67483 0.73535 0.00000 + 59 4PX -0.03410 0.00000 0.07895 -0.12474 0.00000 + 60 4PY 0.02463 0.00000 -0.07040 0.02108 0.00000 + 61 4PZ 0.00000 -0.02278 0.00000 0.00000 0.01973 + 62 5PX 1.49462 0.00000 0.32159 -0.71448 0.00000 + 63 5PY -0.83170 0.00000 0.42263 0.79334 0.00000 + 64 5PZ 0.00000 0.05108 0.00000 0.00000 0.63156 + 65 5 H 1S -0.03860 -0.02181 0.02056 0.07751 0.36470 + 66 2S 1.92563 4.26560 2.33767 -1.52205 -2.17666 + 67 3S 0.77442 -0.74233 -0.06587 -0.16153 -1.00140 + 68 4PX -0.00177 -0.01450 0.00387 0.01672 0.11161 + 69 4PY -0.01413 -0.01257 -0.00602 0.02719 0.14355 + 70 4PZ 0.01002 -0.00964 0.00750 0.08368 0.14718 + 71 5PX 0.96221 0.46988 -1.32588 -0.37926 0.62643 + 72 5PY -0.52624 -2.24904 -1.50617 -0.69678 0.23373 + 73 5PZ -0.51150 -1.51158 0.37528 0.60454 0.06381 + 74 6 H 1S -0.03860 0.02181 0.02056 0.07751 -0.36470 + 75 2S 1.92563 -4.26560 2.33767 -1.52205 2.17666 + 76 3S 0.77442 0.74233 -0.06587 -0.16153 1.00140 + 77 4PX -0.00177 0.01450 0.00387 0.01672 -0.11161 + 78 4PY -0.01413 0.01257 -0.00602 0.02719 -0.14355 + 79 4PZ -0.01002 -0.00964 -0.00750 -0.08368 0.14718 + 80 5PX 0.96221 -0.46988 -1.32588 -0.37926 -0.62643 + 81 5PY -0.52624 2.24904 -1.50617 -0.69678 -0.23373 + 82 5PZ 0.51150 -1.51158 -0.37528 -0.60454 0.06381 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 1.00078 1.04384 1.11154 1.19365 1.23169 + 1 1 C 1S 0.00238 0.03714 0.02372 0.00000 -0.00642 + 2 2S 0.03844 -0.18235 -0.64132 0.00000 0.20810 + 3 3S -0.53523 0.57904 3.19857 0.00000 -0.18530 + 4 4S 1.16891 2.75038 4.92396 0.00000 -3.17120 + 5 5PX 0.24012 0.62569 -0.33513 0.00000 0.17414 + 6 5PY 0.09883 -0.41349 -0.07390 0.00000 -0.04019 + 7 5PZ 0.00000 0.00000 0.00000 0.62668 0.00000 + 8 6PX -0.02981 -2.80590 2.36319 0.00000 0.44958 + 9 6PY 1.24585 3.45151 -1.64266 0.00000 -0.07407 + 10 6PZ 0.00000 0.00000 0.00000 -5.16944 0.00000 + 11 7PX 0.14237 -0.90546 0.95800 0.00000 0.07535 + 12 7PY -0.13986 0.63379 -0.58571 0.00000 0.59022 + 13 7PZ 0.00000 0.00000 0.00000 -0.78946 0.00000 + 14 8D 0 -0.12618 -0.04405 0.13660 0.00000 0.03442 + 15 8D+1 0.00000 0.00000 0.00000 -0.02480 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.01141 0.00000 + 17 8D+2 0.08908 0.26829 0.06637 0.00000 -0.03272 + 18 8D-2 -0.09842 -0.04258 0.06413 0.00000 0.11228 + 19 9D 0 0.01553 0.90543 -1.09245 0.00000 -0.49414 + 20 9D+1 0.00000 0.00000 0.00000 0.32262 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.81817 0.00000 + 22 9D+2 0.04338 -0.28338 -0.50526 0.00000 0.43568 + 23 9D-2 2.97665 0.31774 -0.24845 0.00000 -1.97789 + 24 2 O 1S 0.01191 -0.02603 0.01518 0.00000 -0.02426 + 25 2S 0.10511 -0.06509 0.10880 0.00000 0.01068 + 26 3S -1.13316 1.07385 -1.22395 0.00000 1.01025 + 27 4S -8.51974 -0.24255 -3.56102 0.00000 6.57368 + 28 5PX 0.17024 -0.16942 0.05709 0.00000 -0.16232 + 29 5PY -0.02510 0.00125 0.01040 0.00000 -0.12261 + 30 5PZ 0.00000 0.00000 0.00000 -0.11729 0.00000 + 31 6PX -0.10658 0.26878 -0.24234 0.00000 0.18255 + 32 6PY 0.49374 0.74165 -0.49035 0.00000 -0.04447 + 33 6PZ 0.00000 0.00000 0.00000 0.20408 0.00000 + 34 7PX -2.03273 0.20656 -0.48368 0.00000 0.46480 + 35 7PY -1.22846 -0.26218 -0.40284 0.00000 0.60929 + 36 7PZ 0.00000 0.00000 0.00000 -0.34715 0.00000 + 37 8D 0 0.02226 -0.02052 0.00505 0.00000 -0.02540 + 38 8D+1 0.00000 0.00000 0.00000 0.00955 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.00087 0.00000 + 40 8D+2 -0.01767 0.00144 -0.01857 0.00000 0.00696 + 41 8D-2 0.00612 -0.02427 0.02246 0.00000 0.00188 + 42 9D 0 0.48548 -0.23471 0.43169 0.00000 0.48299 + 43 9D+1 0.00000 0.00000 0.00000 -0.80622 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.42640 0.00000 + 45 9D+2 -0.53431 -0.13407 0.23577 0.00000 -0.14251 + 46 9D-2 0.41057 0.09922 -0.19251 0.00000 -1.15745 + 47 3 H 1S 0.17547 0.48585 0.55683 0.00000 -0.30373 + 48 2S 3.28767 -2.82590 0.29149 0.00000 -1.31773 + 49 3S -0.20870 -0.98361 0.33270 0.00000 0.48736 + 50 4PX -0.10993 -0.31651 -0.06577 0.00000 0.01361 + 51 4PY 0.05408 0.08070 -0.05518 0.00000 -0.05020 + 52 4PZ 0.00000 0.00000 0.00000 -0.02399 0.00000 + 53 5PX 1.56651 -0.19993 0.33742 0.00000 -0.54783 + 54 5PY 0.81092 -0.32189 -0.14580 0.00000 -0.60834 + 55 5PZ 0.00000 0.00000 0.00000 0.87140 0.00000 + 56 4 H 1S -0.48874 0.21002 -0.21662 0.00000 0.11780 + 57 2S 9.51561 1.29412 0.19940 0.00000 -5.32544 + 58 3S 0.28853 0.33784 -0.47934 0.00000 0.11673 + 59 4PX -0.26694 0.10433 -0.08731 0.00000 0.09415 + 60 4PY 0.02141 -0.13351 0.06852 0.00000 -0.09761 + 61 4PZ 0.00000 0.00000 0.00000 -0.06113 0.00000 + 62 5PX -1.49132 -0.33339 -0.15951 0.00000 1.39410 + 63 5PY 2.16258 1.05344 -0.63599 0.00000 -0.73785 + 64 5PZ 0.00000 0.00000 0.00000 0.23431 0.00000 + 65 5 H 1S -0.20393 0.27403 0.64335 0.24667 -0.07952 + 66 2S -1.02107 -1.27450 -2.09438 5.44961 0.99879 + 67 3S -0.03618 -0.16017 -0.65478 0.57259 0.01644 + 68 4PX -0.00717 0.05529 0.10334 -0.04566 0.01239 + 69 4PY -0.04379 -0.03478 0.04060 -0.03569 0.00663 + 70 4PZ -0.09779 0.01449 0.19080 -0.11557 -0.05303 + 71 5PX 0.14925 0.87493 -0.47396 -1.17334 -0.18027 + 72 5PY -0.67044 -0.48649 0.16333 -0.76215 0.48010 + 73 5PZ 0.95969 -0.17796 0.50562 -1.12928 -0.05581 + 74 6 H 1S -0.20393 0.27403 0.64335 -0.24667 -0.07952 + 75 2S -1.02107 -1.27450 -2.09438 -5.44961 0.99879 + 76 3S -0.03618 -0.16017 -0.65478 -0.57259 0.01644 + 77 4PX -0.00717 0.05529 0.10334 0.04566 0.01239 + 78 4PY -0.04379 -0.03478 0.04060 0.03569 0.00663 + 79 4PZ 0.09779 -0.01449 -0.19080 -0.11557 0.05303 + 80 5PX 0.14925 0.87493 -0.47396 1.17334 -0.18027 + 81 5PY -0.67044 -0.48649 0.16333 0.76215 0.48010 + 82 5PZ -0.95969 0.17796 -0.50562 -1.12928 0.05581 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 1.23181 1.37170 1.42867 1.52410 1.61340 + 1 1 C 1S 0.00000 -0.00284 0.00000 0.01061 0.02286 + 2 2S 0.00000 0.09948 0.00000 -0.15904 0.15037 + 3 3S 0.00000 0.33986 0.00000 -3.41765 -1.05538 + 4 4S 0.00000 0.31801 0.00000 -1.94187 -1.14844 + 5 5PX 0.00000 -0.52303 0.00000 -0.10124 0.10552 + 6 5PY 0.00000 -0.28296 0.00000 0.74180 0.17477 + 7 5PZ 0.31506 0.00000 0.33777 0.00000 0.00000 + 8 6PX 0.00000 6.99362 0.00000 2.94530 0.36535 + 9 6PY 0.00000 2.10910 0.00000 -4.53011 1.85534 + 10 6PZ -1.27915 0.00000 -5.74274 0.00000 0.00000 + 11 7PX 0.00000 1.56874 0.00000 0.11956 0.24893 + 12 7PY 0.00000 0.16593 0.00000 -0.71441 0.25314 + 13 7PZ -0.33107 0.00000 -1.41903 0.00000 0.00000 + 14 8D 0 0.00000 -0.26124 0.00000 -0.26113 -0.29145 + 15 8D+1 0.00601 0.00000 0.43031 0.00000 0.00000 + 16 8D-1 0.08080 0.00000 0.22380 0.00000 0.00000 + 17 8D+2 0.00000 0.21333 0.00000 0.03278 0.44477 + 18 8D-2 0.00000 -0.08506 0.00000 0.00783 0.00425 + 19 9D 0 0.00000 1.72126 0.00000 0.60523 2.04604 + 20 9D+1 -0.70145 0.00000 -2.26001 0.00000 0.00000 + 21 9D-1 -0.82118 0.00000 -1.06459 0.00000 0.00000 + 22 9D+2 0.00000 -0.76240 0.00000 -1.76545 -0.39752 + 23 9D-2 0.00000 1.32746 0.00000 -0.53775 -0.54664 + 24 2 O 1S 0.00000 -0.01548 0.00000 0.00263 -0.03104 + 25 2S 0.00000 -0.09713 0.00000 0.11955 0.34129 + 26 3S 0.00000 1.15114 0.00000 -0.99622 -0.51073 + 27 4S 0.00000 0.86672 0.00000 1.60717 -0.16224 + 28 5PX 0.00000 -0.36838 0.00000 -0.06680 0.15654 + 29 5PY 0.00000 -0.17663 0.00000 0.51577 -0.35728 + 30 5PZ -0.20691 0.00000 0.41042 0.00000 0.00000 + 31 6PX 0.00000 0.58689 0.00000 0.23945 -0.93407 + 32 6PY 0.00000 0.38792 0.00000 -1.56240 1.66289 + 33 6PZ 0.21049 0.00000 -0.48157 0.00000 0.00000 + 34 7PX 0.00000 0.18888 0.00000 0.90037 -1.02784 + 35 7PY 0.00000 -0.58333 0.00000 -0.33303 0.70838 + 36 7PZ 0.11415 0.00000 0.33728 0.00000 0.00000 + 37 8D 0 0.00000 -0.02974 0.00000 0.01987 0.03919 + 38 8D+1 -0.00998 0.00000 0.00182 0.00000 0.00000 + 39 8D-1 0.00722 0.00000 -0.02314 0.00000 0.00000 + 40 8D+2 0.00000 0.00866 0.00000 0.04947 -0.04534 + 41 8D-2 0.00000 -0.00903 0.00000 0.00097 0.04639 + 42 9D 0 0.00000 0.19362 0.00000 -0.55138 -0.78026 + 43 9D+1 0.88668 0.00000 0.30145 0.00000 0.00000 + 44 9D-1 -0.88696 0.00000 0.52114 0.00000 0.00000 + 45 9D+2 0.00000 0.08843 0.00000 -0.71645 0.35740 + 46 9D-2 0.00000 0.08013 0.00000 -0.49423 -0.56230 + 47 3 H 1S 0.00000 0.68259 0.00000 0.68652 0.25343 + 48 2S 0.00000 10.25043 0.00000 6.39492 0.62220 + 49 3S 0.00000 1.27952 0.00000 0.32421 0.04467 + 50 4PX 0.00000 0.06436 0.00000 -0.02383 -0.04491 + 51 4PY 0.00000 0.05277 0.00000 -0.07450 -0.14743 + 52 4PZ 0.03662 0.00000 -0.15919 0.00000 0.00000 + 53 5PX 0.00000 2.65894 0.00000 1.53408 -0.33507 + 54 5PY 0.00000 -1.11487 0.00000 -0.60530 -0.03273 + 55 5PZ -0.21349 0.00000 -0.26673 0.00000 0.00000 + 56 4 H 1S 0.00000 0.20393 0.00000 0.02311 -0.70262 + 57 2S 0.00000 -0.86193 0.00000 -4.08299 4.28495 + 58 3S 0.00000 -0.46561 0.00000 -0.58892 0.37410 + 59 4PX 0.00000 0.23683 0.00000 0.10535 -0.44542 + 60 4PY 0.00000 -0.04064 0.00000 -0.01177 0.09072 + 61 4PZ 0.04382 0.00000 0.06791 0.00000 0.00000 + 62 5PX 0.00000 0.21074 0.00000 1.38165 -1.24366 + 63 5PY 0.00000 0.20089 0.00000 -0.14822 0.67657 + 64 5PZ -0.90018 0.00000 0.22502 0.00000 0.00000 + 65 5 H 1S 0.05349 -0.54940 0.81012 0.13929 -0.14334 + 66 2S 2.68056 -5.62911 6.87622 0.36151 -1.10835 + 67 3S 0.23845 -0.56778 0.93985 0.44111 0.00376 + 68 4PX -0.05112 0.11402 0.05418 0.08887 0.04890 + 69 4PY -0.00577 0.02621 0.06081 -0.07795 -0.01829 + 70 4PZ -0.05560 -0.03629 -0.04708 -0.04167 -0.07959 + 71 5PX -0.09178 0.64333 -0.56702 0.24850 0.65855 + 72 5PY -0.17963 0.41064 -0.75029 0.63043 0.46061 + 73 5PZ -0.68581 1.35577 -1.33153 -0.42843 -0.34906 + 74 6 H 1S -0.05349 -0.54940 -0.81012 0.13929 -0.14334 + 75 2S -2.68056 -5.62911 -6.87622 0.36151 -1.10835 + 76 3S -0.23845 -0.56778 -0.93985 0.44111 0.00376 + 77 4PX 0.05112 0.11402 -0.05418 0.08887 0.04890 + 78 4PY 0.00577 0.02621 -0.06081 -0.07795 -0.01829 + 79 4PZ -0.05560 0.03629 -0.04708 0.04167 0.07959 + 80 5PX 0.09178 0.64333 0.56702 0.24850 0.65855 + 81 5PY 0.17963 0.41064 0.75029 0.63043 0.46061 + 82 5PZ -0.68581 -1.35577 -1.33153 0.42843 0.34906 + 56 57 58 59 60 + V V V V V + Eigenvalues -- 1.71538 1.76565 1.77701 1.79294 1.88014 + 1 1 C 1S 0.00000 -0.06179 0.00000 -0.04920 0.00000 + 2 2S 0.00000 -0.61173 0.00000 -0.37544 0.00000 + 3 3S 0.00000 6.17335 0.00000 3.74361 0.00000 + 4 4S 0.00000 3.77721 0.00000 1.49264 0.00000 + 5 5PX 0.00000 0.04910 0.00000 0.01442 0.00000 + 6 5PY 0.00000 -0.43462 0.00000 -0.30946 0.00000 + 7 5PZ 0.06424 0.00000 -0.03507 0.00000 -0.01248 + 8 6PX 0.00000 1.74440 0.00000 -1.48815 0.00000 + 9 6PY 0.00000 0.19771 0.00000 -0.72021 0.00000 + 10 6PZ -0.96666 0.00000 -1.23382 0.00000 0.13084 + 11 7PX 0.00000 -0.14715 0.00000 -0.37266 0.00000 + 12 7PY 0.00000 -0.30820 0.00000 0.07302 0.00000 + 13 7PZ -0.44137 0.00000 -0.03421 0.00000 0.06687 + 14 8D 0 0.00000 -0.25263 0.00000 -0.44327 0.00000 + 15 8D+1 -0.54073 0.00000 0.26738 0.00000 0.00778 + 16 8D-1 0.70510 0.00000 0.01519 0.00000 -0.00576 + 17 8D+2 0.00000 -0.22496 0.00000 -0.06340 0.00000 + 18 8D-2 0.00000 -0.37438 0.00000 0.74860 0.00000 + 19 9D 0 0.00000 0.89092 0.00000 0.88488 0.00000 + 20 9D+1 1.89700 0.00000 -1.03660 0.00000 -0.05346 + 21 9D-1 -1.52079 0.00000 1.68619 0.00000 -0.01581 + 22 9D+2 0.00000 -0.20130 0.00000 -0.33407 0.00000 + 23 9D-2 0.00000 0.03980 0.00000 -2.74948 0.00000 + 24 2 O 1S 0.00000 0.04506 0.00000 0.03142 0.00000 + 25 2S 0.00000 -0.26616 0.00000 -0.26053 0.00000 + 26 3S 0.00000 -0.38955 0.00000 0.24669 0.00000 + 27 4S 0.00000 -3.71141 0.00000 0.04948 0.00000 + 28 5PX 0.00000 0.43337 0.00000 0.32084 0.00000 + 29 5PY 0.00000 0.24245 0.00000 0.12931 0.00000 + 30 5PZ 0.09309 0.00000 -0.84255 0.00000 0.02696 + 31 6PX 0.00000 -1.33829 0.00000 -1.01385 0.00000 + 32 6PY 0.00000 -1.13791 0.00000 -1.01253 0.00000 + 33 6PZ -0.30267 0.00000 1.99523 0.00000 -0.05112 + 34 7PX 0.00000 0.28826 0.00000 0.06756 0.00000 + 35 7PY 0.00000 -1.34624 0.00000 0.16565 0.00000 + 36 7PZ 0.11875 0.00000 0.04327 0.00000 -0.06163 + 37 8D 0 0.00000 -0.00847 0.00000 -0.01854 0.00000 + 38 8D+1 0.00432 0.00000 0.00570 0.00000 -0.00253 + 39 8D-1 -0.02801 0.00000 0.02247 0.00000 0.00100 + 40 8D+2 0.00000 -0.02945 0.00000 0.00757 0.00000 + 41 8D-2 0.00000 -0.00185 0.00000 -0.04319 0.00000 + 42 9D 0 0.00000 0.19734 0.00000 0.31450 0.00000 + 43 9D+1 -0.17281 0.00000 0.10631 0.00000 0.01482 + 44 9D-1 0.29763 0.00000 0.74677 0.00000 -0.01685 + 45 9D+2 0.00000 0.44042 0.00000 0.19469 0.00000 + 46 9D-2 0.00000 -0.48587 0.00000 0.21768 0.00000 + 47 3 H 1S 0.00000 0.15978 0.00000 -0.27213 0.00000 + 48 2S 0.00000 0.33078 0.00000 -3.31342 0.00000 + 49 3S 0.00000 -0.66437 0.00000 -0.44681 0.00000 + 50 4PX 0.00000 0.10625 0.00000 -0.10004 0.00000 + 51 4PY 0.00000 0.44979 0.00000 -0.19640 0.00000 + 52 4PZ 0.24578 0.00000 -0.18106 0.00000 0.66453 + 53 5PX 0.00000 -0.35599 0.00000 -1.17432 0.00000 + 54 5PY 0.00000 -0.53057 0.00000 -0.86865 0.00000 + 55 5PZ 1.34308 0.00000 -0.33899 0.00000 -0.61351 + 56 4 H 1S 0.00000 0.20229 0.00000 0.50487 0.00000 + 57 2S 0.00000 1.05759 0.00000 -2.28602 0.00000 + 58 3S 0.00000 -0.41790 0.00000 0.11230 0.00000 + 59 4PX 0.00000 -0.26219 0.00000 0.04369 0.00000 + 60 4PY 0.00000 -0.22167 0.00000 0.14779 0.00000 + 61 4PZ 0.08639 0.00000 0.06247 0.00000 -0.04917 + 62 5PX 0.00000 -0.11264 0.00000 0.66188 0.00000 + 63 5PY 0.00000 0.79068 0.00000 -1.08774 0.00000 + 64 5PZ -0.23216 0.00000 -0.17954 0.00000 0.08078 + 65 5 H 1S 0.03531 -0.31405 0.09376 -0.04874 0.00729 + 66 2S -0.30320 -2.64322 0.16797 0.38877 -0.10514 + 67 3S 0.41062 -0.05139 0.00119 -0.08123 -0.06202 + 68 4PX -0.19227 0.08071 0.04098 0.16242 0.57999 + 69 4PY 0.36214 -0.03159 0.24124 0.23236 0.03235 + 70 4PZ -0.06238 0.05635 -0.12918 -0.15339 -0.33220 + 71 5PX -0.62162 0.26356 0.44382 0.62245 -0.46245 + 72 5PY 0.52508 0.48940 -1.01497 0.41023 -0.00086 + 73 5PZ 0.30779 0.40603 0.31164 -0.69431 0.31183 + 74 6 H 1S -0.03531 -0.31405 -0.09376 -0.04874 -0.00729 + 75 2S 0.30320 -2.64322 -0.16797 0.38877 0.10514 + 76 3S -0.41062 -0.05139 -0.00119 -0.08123 0.06202 + 77 4PX 0.19227 0.08071 -0.04098 0.16242 -0.57999 + 78 4PY -0.36214 -0.03159 -0.24124 0.23236 -0.03235 + 79 4PZ -0.06238 -0.05635 -0.12918 0.15339 -0.33220 + 80 5PX 0.62162 0.26356 -0.44382 0.62245 0.46245 + 81 5PY -0.52508 0.48940 1.01497 0.41023 0.00086 + 82 5PZ 0.30779 -0.40603 0.31164 0.69431 0.31183 + 61 62 63 64 65 + V V V V V + Eigenvalues -- 1.89793 2.08513 2.10471 2.11231 2.18121 + 1 1 C 1S -0.18753 -0.18268 0.00000 -0.00889 0.00000 + 2 2S -1.99950 -2.12646 0.00000 -0.17532 0.00000 + 3 3S 12.19800 12.06538 0.00000 2.61398 0.00000 + 4 4S 3.05604 2.64295 0.00000 0.48243 0.00000 + 5 5PX 0.05118 -0.04814 0.00000 0.05354 0.00000 + 6 5PY 0.01509 0.05954 0.00000 -0.21862 0.00000 + 7 5PZ 0.00000 0.00000 0.36769 0.00000 -0.00601 + 8 6PX -0.35618 -0.10003 0.00000 2.31095 0.00000 + 9 6PY -1.47856 4.69240 0.00000 1.28669 0.00000 + 10 6PZ 0.00000 0.00000 -2.14199 0.00000 -5.79779 + 11 7PX -0.12893 0.01876 0.00000 -0.30921 0.00000 + 12 7PY 0.26700 0.58909 0.00000 -0.01290 0.00000 + 13 7PZ 0.00000 0.00000 -0.68717 0.00000 -0.23750 + 14 8D 0 -0.28944 0.49847 0.00000 -0.08484 0.00000 + 15 8D+1 0.00000 0.00000 -0.39460 0.00000 0.16943 + 16 8D-1 0.00000 0.00000 -0.30170 0.00000 0.41194 + 17 8D+2 -0.37373 0.53256 0.00000 0.27169 0.00000 + 18 8D-2 -0.18456 0.19102 0.00000 -0.24149 0.00000 + 19 9D 0 -0.05346 0.19388 0.00000 0.77881 0.00000 + 20 9D+1 0.00000 0.00000 0.38806 0.00000 -1.11803 + 21 9D-1 0.00000 0.00000 -0.27205 0.00000 0.04740 + 22 9D+2 -0.00125 0.52761 0.00000 -0.26942 0.00000 + 23 9D-2 -0.01545 0.53197 0.00000 -0.20785 0.00000 + 24 2 O 1S 0.02562 -0.03239 0.00000 -0.01403 0.00000 + 25 2S -0.01328 0.10322 0.00000 -0.14835 0.00000 + 26 3S -0.95812 0.52891 0.00000 0.91518 0.00000 + 27 4S 1.48698 0.85630 0.00000 0.61179 0.00000 + 28 5PX -0.33154 0.01712 0.00000 0.04651 0.00000 + 29 5PY -0.18190 0.12838 0.00000 0.33173 0.00000 + 30 5PZ 0.00000 0.00000 0.01514 0.00000 -0.31756 + 31 6PX 1.16223 -0.12995 0.00000 -0.28742 0.00000 + 32 6PY -1.45128 0.80658 0.00000 -0.30968 0.00000 + 33 6PZ 0.00000 0.00000 -0.55705 0.00000 1.15469 + 34 7PX 0.20336 -0.21284 0.00000 0.26399 0.00000 + 35 7PY 0.26691 0.77205 0.00000 -0.14086 0.00000 + 36 7PZ 0.00000 0.00000 0.36272 0.00000 0.22670 + 37 8D 0 0.01118 0.02147 0.00000 0.02060 0.00000 + 38 8D+1 0.00000 0.00000 0.04520 0.00000 0.00745 + 39 8D-1 0.00000 0.00000 0.00321 0.00000 -0.04639 + 40 8D+2 -0.02872 0.07683 0.00000 -0.00563 0.00000 + 41 8D-2 0.03875 -0.03154 0.00000 0.03746 0.00000 + 42 9D 0 -0.31906 -0.09328 0.00000 0.19174 0.00000 + 43 9D+1 0.00000 0.00000 -0.63812 0.00000 -0.09633 + 44 9D-1 0.00000 0.00000 -0.01089 0.00000 0.82433 + 45 9D+2 0.15794 -0.39831 0.00000 0.39967 0.00000 + 46 9D-2 -0.47347 0.16284 0.00000 -0.07661 0.00000 + 47 3 H 1S -0.36132 -0.61263 0.00000 0.08005 0.00000 + 48 2S -4.20390 -4.30829 0.00000 2.57733 0.00000 + 49 3S -0.49329 -0.29406 0.00000 -0.58516 0.00000 + 50 4PX -0.16846 -0.02552 0.00000 -0.13797 0.00000 + 51 4PY 0.02279 0.01264 0.00000 -0.80508 0.00000 + 52 4PZ 0.00000 0.00000 -0.17016 0.00000 0.71276 + 53 5PX -1.21382 -1.36075 0.00000 0.69827 0.00000 + 54 5PY 1.09723 0.37541 0.00000 -0.20413 0.00000 + 55 5PZ 0.00000 0.00000 0.35577 0.00000 -0.43998 + 56 4 H 1S -0.71214 0.23566 0.00000 0.01954 0.00000 + 57 2S -2.87514 1.57072 0.00000 -0.98412 0.00000 + 58 3S 0.03244 0.46017 0.00000 -0.14492 0.00000 + 59 4PX 0.05726 0.04247 0.00000 -0.13046 0.00000 + 60 4PY 0.20945 0.14848 0.00000 -0.46576 0.00000 + 61 4PZ 0.00000 0.00000 1.17287 0.00000 0.23210 + 62 5PX 0.93369 -0.50680 0.00000 0.36244 0.00000 + 63 5PY -0.63677 0.46672 0.00000 0.01880 0.00000 + 64 5PZ 0.00000 0.00000 -0.34680 0.00000 -0.16096 + 65 5 H 1S -0.22758 -0.79381 0.20895 -0.35777 0.59411 + 66 2S -3.13764 -5.00136 2.50960 -2.55830 6.25540 + 67 3S -0.37543 -0.56828 0.68579 0.24781 -0.09407 + 68 4PX -0.13417 0.13668 0.19696 -0.41643 -0.13663 + 69 4PY 0.36074 -0.34812 0.10683 0.10073 -0.49249 + 70 4PZ 0.08403 0.00882 0.10581 0.13168 0.39753 + 71 5PX 0.54522 0.66924 -0.72723 0.79746 -0.68105 + 72 5PY 0.65601 0.56207 -0.42490 0.26538 -0.82225 + 73 5PZ 0.73916 1.57922 -0.78333 0.47424 -1.70441 + 74 6 H 1S -0.22758 -0.79381 -0.20895 -0.35777 -0.59411 + 75 2S -3.13764 -5.00136 -2.50960 -2.55830 -6.25540 + 76 3S -0.37543 -0.56828 -0.68579 0.24781 0.09407 + 77 4PX -0.13417 0.13668 -0.19696 -0.41643 0.13663 + 78 4PY 0.36074 -0.34812 -0.10683 0.10073 0.49249 + 79 4PZ -0.08403 -0.00882 0.10581 -0.13168 0.39753 + 80 5PX 0.54522 0.66924 0.72723 0.79746 0.68105 + 81 5PY 0.65601 0.56207 0.42490 0.26538 0.82225 + 82 5PZ -0.73916 -1.57922 -0.78333 -0.47424 -1.70441 + 66 67 68 69 70 + V V V V V + Eigenvalues -- 2.23684 2.25702 2.31389 2.40464 2.53095 + 1 1 C 1S 0.01111 0.00000 0.02553 -0.03592 -0.04196 + 2 2S 0.05200 0.00000 0.33016 0.07926 -0.52312 + 3 3S -1.25438 0.00000 -3.45016 3.29699 -1.01964 + 4 4S 0.26905 0.00000 -0.89061 1.06555 0.53369 + 5 5PX -0.63582 0.00000 0.26601 0.04497 0.17705 + 6 5PY 0.05051 0.00000 0.03734 -0.07834 0.71805 + 7 5PZ 0.00000 0.58966 0.00000 0.00000 0.00000 + 8 6PX 7.02103 0.00000 3.32834 1.67063 1.57703 + 9 6PY 0.13524 0.00000 0.14478 0.69020 1.68725 + 10 6PZ 0.00000 -5.23458 0.00000 0.00000 0.00000 + 11 7PX 0.55551 0.00000 0.02471 0.16833 0.33660 + 12 7PY -0.21337 0.00000 0.04732 -0.17745 0.15852 + 13 7PZ 0.00000 -0.34158 0.00000 0.00000 0.00000 + 14 8D 0 0.34409 0.00000 -0.06286 -0.63522 0.36708 + 15 8D+1 0.00000 -0.31344 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.53120 0.00000 0.00000 0.00000 + 17 8D+2 -0.30052 0.00000 0.56377 -0.80509 0.18555 + 18 8D-2 0.38713 0.00000 -0.05086 -0.03886 -0.19919 + 19 9D 0 1.19235 0.00000 0.29056 0.66299 0.19661 + 20 9D+1 0.00000 -1.12908 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.71975 0.00000 0.00000 0.00000 + 22 9D+2 -0.73593 0.00000 -0.74024 0.53021 0.16571 + 23 9D-2 0.61464 0.00000 -0.04148 0.25641 -0.19905 + 24 2 O 1S 0.01426 0.00000 -0.00658 0.02679 -0.02056 + 25 2S 0.12074 0.00000 -0.26120 0.14896 0.37586 + 26 3S -0.74361 0.00000 0.68649 -0.56007 -0.05324 + 27 4S -1.05389 0.00000 0.25170 -0.31025 -0.44286 + 28 5PX 0.05177 0.00000 0.13719 0.13266 0.69100 + 29 5PY -0.11274 0.00000 0.11961 -0.25352 -0.53390 + 30 5PZ 0.00000 -0.05150 0.00000 0.00000 0.00000 + 31 6PX -0.64192 0.00000 -0.94019 -0.51191 -1.63216 + 32 6PY 0.46774 0.00000 -0.01666 -0.37444 2.24044 + 33 6PZ 0.00000 0.30172 0.00000 0.00000 0.00000 + 34 7PX 0.12355 0.00000 -0.00222 -0.09591 -0.23942 + 35 7PY -0.26483 0.00000 -0.02649 0.33414 0.40831 + 36 7PZ 0.00000 -0.14913 0.00000 0.00000 0.00000 + 37 8D 0 -0.01454 0.00000 -0.00336 -0.02844 0.01801 + 38 8D+1 0.00000 -0.00715 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.08365 0.00000 0.00000 0.00000 + 40 8D+2 -0.00575 0.00000 0.07104 0.00060 0.03759 + 41 8D-2 -0.05784 0.00000 -0.02071 -0.00477 0.01415 + 42 9D 0 -0.15969 0.00000 0.10459 0.27763 -0.13626 + 43 9D+1 0.00000 0.59412 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.25427 0.00000 0.00000 0.00000 + 45 9D+2 -0.02718 0.00000 -0.69567 0.16178 -1.02071 + 46 9D-2 0.10001 0.00000 -0.85459 -0.29233 0.03994 + 47 3 H 1S 1.28654 0.00000 0.53421 0.15427 0.26984 + 48 2S 10.21394 0.00000 4.95071 0.75838 1.13418 + 49 3S 0.44131 0.00000 -0.12586 -0.00037 0.20353 + 50 4PX -0.52567 0.00000 0.15528 -0.29441 0.04337 + 51 4PY 0.23144 0.00000 0.27433 -0.44584 -0.15529 + 52 4PZ 0.00000 0.11294 0.00000 0.00000 0.00000 + 53 5PX 3.38482 0.00000 1.23588 0.46399 0.31340 + 54 5PY -1.13341 0.00000 -0.84716 0.30733 -0.37944 + 55 5PZ 0.00000 -0.13577 0.00000 0.00000 0.00000 + 56 4 H 1S 0.27022 0.00000 0.49370 0.16557 0.89189 + 57 2S 1.12268 0.00000 -0.77087 0.85819 2.03733 + 58 3S -0.24191 0.00000 -0.05928 -0.01724 0.31414 + 59 4PX -0.25470 0.00000 0.20863 0.17735 0.69836 + 60 4PY -0.14650 0.00000 1.01054 0.40068 -0.32410 + 61 4PZ 0.00000 -0.67759 0.00000 0.00000 0.00000 + 62 5PX -0.47344 0.00000 0.36854 -0.39091 -1.22921 + 63 5PY 0.30460 0.00000 -0.38525 0.08967 0.32345 + 64 5PZ 0.00000 -0.02007 0.00000 0.00000 0.00000 + 65 5 H 1S -0.48070 0.85784 -0.15946 -0.19629 -0.17718 + 66 2S -4.59081 6.31537 -0.59624 -2.61628 -1.38931 + 67 3S -0.12312 0.25535 0.21172 -0.10039 -0.28821 + 68 4PX -0.28423 0.10615 -0.50638 0.00263 0.08916 + 69 4PY -0.01564 0.30340 0.16755 -0.58288 0.28995 + 70 4PZ -0.17056 0.36975 0.20799 0.43172 0.11774 + 71 5PX 0.79115 -0.83088 0.29524 0.23080 0.02818 + 72 5PY 0.75213 -0.93259 -0.24275 0.72216 0.09812 + 73 5PZ 1.18150 -1.85717 0.10459 0.38657 0.29882 + 74 6 H 1S -0.48070 -0.85784 -0.15946 -0.19629 -0.17718 + 75 2S -4.59081 -6.31537 -0.59624 -2.61628 -1.38931 + 76 3S -0.12312 -0.25535 0.21172 -0.10039 -0.28821 + 77 4PX -0.28423 -0.10615 -0.50638 0.00263 0.08916 + 78 4PY -0.01564 -0.30340 0.16755 -0.58288 0.28995 + 79 4PZ 0.17056 0.36975 -0.20799 -0.43172 -0.11774 + 80 5PX 0.79115 0.83088 0.29524 0.23080 0.02818 + 81 5PY 0.75213 0.93259 -0.24275 0.72216 0.09812 + 82 5PZ -1.18150 -1.85717 -0.10459 -0.38657 -0.29882 + 71 72 73 74 75 + V V V V V + Eigenvalues -- 2.61872 2.69799 2.77224 2.88790 2.89467 + 1 1 C 1S 0.00000 -0.01821 -0.03631 0.00309 0.00000 + 2 2S 0.00000 0.47795 0.57414 -0.73942 0.00000 + 3 3S 0.00000 -0.91193 0.24193 -1.65358 0.00000 + 4 4S 0.00000 0.28739 1.43263 -0.72652 0.00000 + 5 5PX 0.00000 0.21557 0.00828 0.90441 0.00000 + 6 5PY 0.00000 0.45190 0.80552 0.02008 0.00000 + 7 5PZ 0.09359 0.00000 0.00000 0.00000 1.15053 + 8 6PX 0.00000 1.17062 -1.83975 0.36759 0.00000 + 9 6PY 0.00000 2.21159 2.31327 -0.32247 0.00000 + 10 6PZ -0.80143 0.00000 0.00000 0.00000 3.16959 + 11 7PX 0.00000 0.26720 -0.30680 0.26798 0.00000 + 12 7PY 0.00000 0.29689 0.21002 -0.09894 0.00000 + 13 7PZ -0.27934 0.00000 0.00000 0.00000 0.79585 + 14 8D 0 0.00000 0.75114 0.03217 0.44015 0.00000 + 15 8D+1 -0.84175 0.00000 0.00000 0.00000 1.27717 + 16 8D-1 0.85614 0.00000 0.00000 0.00000 1.07568 + 17 8D+2 0.00000 -0.04226 0.72944 -0.76785 0.00000 + 18 8D-2 0.00000 -0.63195 0.79021 0.86478 0.00000 + 19 9D 0 0.00000 0.49998 -0.54040 -0.75365 0.00000 + 20 9D+1 -0.64303 0.00000 0.00000 0.00000 -0.24708 + 21 9D-1 0.67311 0.00000 0.00000 0.00000 0.36604 + 22 9D+2 0.00000 0.17703 0.49141 0.55087 0.00000 + 23 9D-2 0.00000 -0.33527 0.76217 0.42722 0.00000 + 24 2 O 1S 0.00000 0.00715 -0.01971 0.03968 0.00000 + 25 2S 0.00000 -0.61927 -0.49365 0.12720 0.00000 + 26 3S 0.00000 0.85371 1.22314 -1.57876 0.00000 + 27 4S 0.00000 -0.37556 -0.76979 -0.77151 0.00000 + 28 5PX 0.00000 -0.16720 -0.17840 -0.27374 0.00000 + 29 5PY 0.00000 0.02170 -0.06773 -0.21856 0.00000 + 30 5PZ -0.15763 0.00000 0.00000 0.00000 0.03708 + 31 6PX 0.00000 -1.66152 0.66702 -0.57742 0.00000 + 32 6PY 0.00000 1.22384 1.57487 1.14713 0.00000 + 33 6PZ 1.01645 0.00000 0.00000 0.00000 -0.06179 + 34 7PX 0.00000 -0.74047 -0.00327 -0.37572 0.00000 + 35 7PY 0.00000 0.32808 -0.03277 0.32687 0.00000 + 36 7PZ 0.18871 0.00000 0.00000 0.00000 -0.39719 + 37 8D 0 0.00000 -0.02591 0.02782 -0.04152 0.00000 + 38 8D+1 -0.01805 0.00000 0.00000 0.00000 0.03589 + 39 8D-1 -0.06455 0.00000 0.00000 0.00000 -0.08169 + 40 8D+2 0.00000 0.14176 0.01220 0.03917 0.00000 + 41 8D-2 0.00000 0.01819 -0.08394 -0.11377 0.00000 + 42 9D 0 0.00000 0.04551 -0.05202 0.26017 0.00000 + 43 9D+1 0.42566 0.00000 0.00000 0.00000 -0.15852 + 44 9D-1 0.61547 0.00000 0.00000 0.00000 0.19804 + 45 9D+2 0.00000 -0.68160 -0.32261 -0.54429 0.00000 + 46 9D-2 0.00000 -0.45941 1.12544 0.99182 0.00000 + 47 3 H 1S 0.00000 0.21074 -0.77160 1.33142 0.00000 + 48 2S 0.00000 0.06427 -2.10817 0.11051 0.00000 + 49 3S 0.00000 0.01193 -0.38641 0.24470 0.00000 + 50 4PX 0.00000 -0.36250 -0.37288 1.45283 0.00000 + 51 4PY 0.00000 -0.50566 0.59631 -0.26202 0.00000 + 52 4PZ -0.84954 0.00000 0.00000 0.00000 0.04785 + 53 5PX 0.00000 -0.01179 -0.15740 -0.04960 0.00000 + 54 5PY 0.00000 -0.25372 0.01837 0.29555 0.00000 + 55 5PZ -0.02238 0.00000 0.00000 0.00000 -0.65073 + 56 4 H 1S 0.00000 1.05483 0.20646 1.24622 0.00000 + 57 2S 0.00000 1.83732 1.67586 1.93322 0.00000 + 58 3S 0.00000 0.21613 0.09672 0.09886 0.00000 + 59 4PX 0.00000 -0.65223 -0.32975 -0.72175 0.00000 + 60 4PY 0.00000 0.58084 -0.59743 -0.20403 0.00000 + 61 4PZ -0.34130 0.00000 0.00000 0.00000 0.01261 + 62 5PX 0.00000 -0.24682 -0.49720 -0.63601 0.00000 + 63 5PY 0.00000 0.10827 0.43107 0.02450 0.00000 + 64 5PZ 0.06807 0.00000 0.00000 0.00000 0.24950 + 65 5 H 1S 0.16719 -0.48402 -0.40293 -0.07964 -1.52861 + 66 2S 0.16380 -0.78790 -0.34358 0.60965 -2.51244 + 67 3S 0.20029 -0.15204 -0.07334 -0.01587 -0.48863 + 68 4PX 0.54371 0.55533 0.06781 -0.04146 0.50572 + 69 4PY -0.52116 0.35628 0.08187 -0.04880 0.40908 + 70 4PZ 0.04899 0.09593 0.84825 0.20032 0.96621 + 71 5PX 0.12016 -0.07458 -0.08609 -0.54898 0.48753 + 72 5PY -0.13256 -0.17536 -0.44892 0.00487 0.24834 + 73 5PZ 0.09728 0.05826 0.10998 0.17127 0.30756 + 74 6 H 1S -0.16719 -0.48402 -0.40293 -0.07964 1.52861 + 75 2S -0.16380 -0.78790 -0.34358 0.60965 2.51244 + 76 3S -0.20029 -0.15204 -0.07334 -0.01587 0.48863 + 77 4PX -0.54371 0.55533 0.06781 -0.04146 -0.50572 + 78 4PY 0.52116 0.35628 0.08187 -0.04880 -0.40908 + 79 4PZ 0.04899 -0.09593 -0.84825 -0.20032 0.96621 + 80 5PX -0.12016 -0.07458 -0.08609 -0.54898 -0.48753 + 81 5PY 0.13256 -0.17536 -0.44892 0.00487 -0.24834 + 82 5PZ 0.09728 -0.05826 -0.10998 -0.17127 0.30756 + 76 77 78 79 80 + V V V V V + Eigenvalues -- 3.04937 3.15243 3.73638 3.75570 3.79098 + 1 1 C 1S 0.00653 0.08116 0.00000 -0.01432 0.00000 + 2 2S -0.71625 -0.18573 0.00000 -0.03420 0.00000 + 3 3S -3.69455 -4.50956 0.00000 -0.08626 0.00000 + 4 4S -0.61983 -2.35129 0.00000 0.43838 0.00000 + 5 5PX -0.69603 0.07049 0.00000 -0.09836 0.00000 + 6 5PY 0.34896 0.40418 0.00000 -0.04815 0.00000 + 7 5PZ 0.00000 0.00000 -0.04637 0.00000 0.10608 + 8 6PX -2.49229 0.64994 0.00000 -1.38180 0.00000 + 9 6PY 2.35112 3.84538 0.00000 -0.22430 0.00000 + 10 6PZ 0.00000 0.00000 0.49034 0.00000 1.28767 + 11 7PX -0.43950 -0.17277 0.00000 -0.13340 0.00000 + 12 7PY 0.26372 0.68154 0.00000 -0.14235 0.00000 + 13 7PZ 0.00000 0.00000 0.27442 0.00000 0.21621 + 14 8D 0 -0.92290 0.27640 0.00000 -0.14426 0.00000 + 15 8D+1 0.00000 0.00000 -0.01197 0.00000 0.06899 + 16 8D-1 0.00000 0.00000 0.01227 0.00000 0.18531 + 17 8D+2 0.61198 0.08434 0.00000 -0.04816 0.00000 + 18 8D-2 -0.66921 0.13659 0.00000 -0.20056 0.00000 + 19 9D 0 -0.06284 1.06584 0.00000 0.05868 0.00000 + 20 9D+1 0.00000 0.00000 0.54773 0.00000 0.24356 + 21 9D-1 0.00000 0.00000 -0.02972 0.00000 -0.53574 + 22 9D+2 0.68709 0.73223 0.00000 -0.00075 0.00000 + 23 9D-2 0.78739 -0.36073 0.00000 0.50805 0.00000 + 24 2 O 1S 0.01507 -0.11369 0.00000 0.01951 0.00000 + 25 2S -0.40366 -2.29500 0.00000 0.25750 0.00000 + 26 3S -0.00234 7.04020 0.00000 -1.06724 0.00000 + 27 4S -2.19174 5.85897 0.00000 -1.46475 0.00000 + 28 5PX -0.11151 0.11894 0.00000 -0.07817 0.00000 + 29 5PY -0.36347 -0.32201 0.00000 -0.03486 0.00000 + 30 5PZ 0.00000 0.00000 0.03764 0.00000 0.09951 + 31 6PX -1.57162 1.14819 0.00000 -0.06326 0.00000 + 32 6PY 2.84226 2.12351 0.00000 0.13147 0.00000 + 33 6PZ 0.00000 0.00000 -0.18272 0.00000 -0.47143 + 34 7PX -0.84922 0.55747 0.00000 -0.10045 0.00000 + 35 7PY 0.15944 0.82417 0.00000 0.12007 0.00000 + 36 7PZ 0.00000 0.00000 -0.35960 0.00000 -0.23321 + 37 8D 0 -0.15407 0.23982 0.00000 0.76043 0.00000 + 38 8D+1 0.00000 0.00000 1.19704 0.00000 -0.20595 + 39 8D-1 0.00000 0.00000 0.19901 0.00000 1.20740 + 40 8D+2 0.19158 -0.04363 0.00000 -0.19798 0.00000 + 41 8D-2 -0.07284 0.07525 0.00000 -0.91940 0.00000 + 42 9D 0 0.33956 -0.85917 0.00000 -0.38839 0.00000 + 43 9D+1 0.00000 0.00000 -0.81250 0.00000 0.08700 + 44 9D-1 0.00000 0.00000 -0.14614 0.00000 -0.92527 + 45 9D+2 -1.52964 0.00139 0.00000 0.05839 0.00000 + 46 9D-2 0.72502 -0.46771 0.00000 0.77462 0.00000 + 47 3 H 1S -1.06635 0.56486 0.00000 -0.18187 0.00000 + 48 2S -1.21690 0.40616 0.00000 -0.98702 0.00000 + 49 3S -0.39709 -0.00059 0.00000 -0.12265 0.00000 + 50 4PX -0.50872 0.28014 0.00000 -0.10085 0.00000 + 51 4PY 0.15866 -0.23916 0.00000 -0.03757 0.00000 + 52 4PZ 0.00000 0.00000 0.02991 0.00000 -0.02193 + 53 5PX 0.03386 0.00300 0.00000 -0.19501 0.00000 + 54 5PY 0.30263 -0.38695 0.00000 0.43343 0.00000 + 55 5PZ 0.00000 0.00000 0.20394 0.00000 -0.02034 + 56 4 H 1S 1.89229 -1.38986 0.00000 0.24476 0.00000 + 57 2S 5.18410 -2.74437 0.00000 1.67715 0.00000 + 58 3S 0.50593 0.15592 0.00000 0.08086 0.00000 + 59 4PX -0.64712 0.48996 0.00000 -0.14260 0.00000 + 60 4PY 0.01231 -0.19907 0.00000 0.08012 0.00000 + 61 4PZ 0.00000 0.00000 -0.07903 0.00000 0.10377 + 62 5PX -1.18935 0.74109 0.00000 -0.55652 0.00000 + 63 5PY 1.03196 -0.12106 0.00000 0.11445 0.00000 + 64 5PZ 0.00000 0.00000 0.38215 0.00000 -0.17357 + 65 5 H 1S 0.98239 0.02929 -0.09951 0.15466 -0.25516 + 66 2S 0.97079 -0.54427 -0.70951 0.45320 -0.55182 + 67 3S 0.10786 0.11617 -0.18184 0.01694 -0.08427 + 68 4PX -0.43444 -0.02448 -0.03067 0.01853 0.04217 + 69 4PY -0.36925 -0.23902 -0.01924 -0.00553 -0.00669 + 70 4PZ -0.49995 -0.18353 -0.03480 -0.08369 0.05368 + 71 5PX 0.08848 0.18048 -0.10319 0.00660 0.01049 + 72 5PY -0.41834 0.09299 0.08944 -0.16611 0.27788 + 73 5PZ -0.00191 -0.11231 0.16708 -0.17595 -0.00168 + 74 6 H 1S 0.98239 0.02929 0.09951 0.15466 0.25516 + 75 2S 0.97079 -0.54427 0.70951 0.45320 0.55182 + 76 3S 0.10786 0.11617 0.18184 0.01694 0.08427 + 77 4PX -0.43444 -0.02448 0.03067 0.01853 -0.04217 + 78 4PY -0.36925 -0.23902 0.01924 -0.00553 0.00669 + 79 4PZ 0.49995 0.18353 -0.03480 0.08369 0.05368 + 80 5PX 0.08848 0.18048 0.10319 0.00660 -0.01049 + 81 5PY -0.41834 0.09299 -0.08944 -0.16611 -0.27788 + 82 5PZ 0.00191 0.11231 0.16708 0.17595 -0.00168 + 81 82 + V V + Eigenvalues -- 3.89214 4.27963 + 1 1 C 1S 0.06541 -0.00556 + 2 2S 0.12519 -0.08551 + 3 3S 0.24429 0.64989 + 4 4S 0.88289 0.42236 + 5 5PX 0.00246 -0.03701 + 6 5PY 0.20240 0.04862 + 7 5PZ 0.00000 0.00000 + 8 6PX -0.42786 0.55313 + 9 6PY 1.92168 0.57937 + 10 6PZ 0.00000 0.00000 + 11 7PX 0.14938 -0.03211 + 12 7PY 0.11824 -0.02010 + 13 7PZ 0.00000 0.00000 + 14 8D 0 0.33486 -0.07214 + 15 8D+1 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 + 17 8D+2 0.47239 0.17554 + 18 8D-2 -0.06901 -0.14258 + 19 9D 0 -0.04233 0.59091 + 20 9D+1 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 + 22 9D+2 0.30654 -0.18183 + 23 9D-2 0.14399 -0.38056 + 24 2 O 1S -0.03457 0.05048 + 25 2S -0.38796 0.26990 + 26 3S 1.63714 -2.12342 + 27 4S -0.86542 -1.33676 + 28 5PX 0.01702 -0.24491 + 29 5PY 0.06934 0.09067 + 30 5PZ 0.00000 0.00000 + 31 6PX 0.03087 -1.98629 + 32 6PY 0.73374 0.68739 + 33 6PZ 0.00000 0.00000 + 34 7PX -0.27117 -0.35246 + 35 7PY -0.12589 0.02307 + 36 7PZ 0.00000 0.00000 + 37 8D 0 -0.72911 0.62873 + 38 8D+1 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 + 40 8D+2 -0.92896 -0.88441 + 41 8D-2 -0.42456 0.77576 + 42 9D 0 0.38342 -0.07599 + 43 9D+1 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 + 45 9D+2 0.50085 -0.08975 + 46 9D-2 0.28453 -0.40896 + 47 3 H 1S -0.22051 -0.01926 + 48 2S -0.99319 0.11129 + 49 3S 0.04562 -0.19105 + 50 4PX -0.06601 -0.17350 + 51 4PY -0.09851 0.04501 + 52 4PZ 0.00000 0.00000 + 53 5PX -0.25743 -0.15812 + 54 5PY -0.06970 -0.18827 + 55 5PZ 0.00000 0.00000 + 56 4 H 1S -0.12950 1.81121 + 57 2S 0.96194 2.24709 + 58 3S 0.00868 0.08557 + 59 4PX 0.05468 -1.09704 + 60 4PY 0.07882 0.49522 + 61 4PZ 0.00000 0.00000 + 62 5PX -0.28247 -0.70244 + 63 5PY -0.12212 0.32581 + 64 5PZ 0.00000 0.00000 + 65 5 H 1S -0.16420 -0.05868 + 66 2S -0.26678 -0.63166 + 67 3S -0.17729 0.02331 + 68 4PX 0.05976 -0.01407 + 69 4PY 0.03169 -0.00898 + 70 4PZ 0.04408 -0.05446 + 71 5PX -0.02052 0.22575 + 72 5PY -0.32278 0.18524 + 73 5PZ 0.13318 -0.01955 + 74 6 H 1S -0.16420 -0.05868 + 75 2S -0.26678 -0.63166 + 76 3S -0.17729 0.02331 + 77 4PX 0.05976 -0.01407 + 78 4PY 0.03169 -0.00898 + 79 4PZ -0.04408 0.05446 + 80 5PX -0.02052 0.22575 + 81 5PY -0.32278 0.18524 + 82 5PZ -0.13318 0.01955 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02916 + 2 2S -0.05018 0.14651 + 3 3S -0.04247 0.03931 0.01888 + 4 4S -0.00815 0.00227 0.00099 0.00152 + 5 5PX 0.00053 -0.00249 0.00319 -0.01521 0.19764 + 6 5PY -0.00767 0.01417 0.00372 0.00293 0.00156 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.00103 0.00242 0.00069 -0.00375 0.04427 + 9 6PY -0.01150 0.01478 -0.00121 0.00155 -0.01611 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00150 0.00302 0.00140 -0.00017 0.00145 + 12 7PY -0.00043 -0.00050 -0.00044 -0.00048 0.00313 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00048 -0.00120 0.00042 -0.00046 0.00886 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00037 -0.00102 -0.00003 0.00106 -0.00772 + 18 8D-2 0.00009 -0.00018 0.00106 -0.00089 0.00836 + 19 9D 0 -0.00048 0.00064 -0.00039 0.00130 -0.02171 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00307 0.00442 0.00034 -0.00088 0.00925 + 23 9D-2 -0.00090 0.00101 0.00041 0.00019 -0.00007 + 24 2 O 1S 0.00279 -0.00342 0.01990 0.00448 -0.00129 + 25 2S -0.00256 0.00156 -0.03241 -0.00621 0.00308 + 26 3S -0.00481 0.00356 -0.03021 -0.00830 0.00556 + 27 4S 0.00633 -0.01291 -0.00622 -0.00525 0.04135 + 28 5PX -0.00146 0.00122 -0.01760 0.00570 -0.00336 + 29 5PY -0.03095 0.06595 0.02962 -0.00073 0.00486 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX -0.00149 0.00344 -0.00310 0.00356 -0.00013 + 32 6PY -0.02611 0.04999 0.01641 -0.00001 -0.00081 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00179 -0.00316 -0.00279 0.00069 -0.00473 + 35 7PY -0.00207 0.00284 0.00170 -0.00098 0.01089 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00095 -0.00184 0.00015 -0.00008 0.00037 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00186 -0.00397 -0.00214 0.00023 -0.00060 + 41 8D-2 -0.00052 0.00120 0.00085 -0.00025 0.00363 + 42 9D 0 0.00224 -0.00389 -0.00223 -0.00019 0.00143 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00378 -0.00539 0.00060 -0.00003 0.00078 + 46 9D-2 -0.00166 0.00255 -0.00040 -0.00033 0.00725 + 47 3 H 1S -0.03555 0.07641 0.01633 0.01553 -0.17205 + 48 2S -0.00169 0.02182 -0.00083 0.01260 -0.14804 + 49 3S -0.00086 0.00338 0.00103 0.00016 -0.00115 + 50 4PX -0.00485 0.00983 0.00247 0.00083 -0.00807 + 51 4PY 0.00112 -0.00218 -0.00035 -0.00035 0.00462 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00127 0.00743 0.00042 0.00209 -0.02434 + 54 5PY -0.00061 -0.00100 0.00099 -0.00078 0.01082 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00476 -0.01420 -0.03492 0.00334 -0.01449 + 57 2S -0.00856 0.01456 0.00096 0.00472 -0.04211 + 58 3S -0.00075 0.00064 0.00058 -0.00038 0.00373 + 59 4PX -0.00069 0.00205 0.00528 -0.00007 0.00012 + 60 4PY -0.00018 0.00067 -0.00122 0.00009 -0.00045 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00342 -0.00575 -0.00152 -0.00032 0.00432 + 63 5PY -0.00072 0.00104 -0.00007 0.00098 -0.01161 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026 + 66 2S 0.00039 0.01638 0.00648 -0.00506 0.07507 + 67 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081 + 68 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284 + 69 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244 + 70 4PZ 0.00411 -0.00822 -0.00222 0.00022 -0.00525 + 71 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269 + 72 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519 + 73 5PZ -0.00027 -0.00392 -0.00134 0.00050 -0.00713 + 74 6 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026 + 75 2S 0.00039 0.01638 0.00648 -0.00506 0.07507 + 76 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081 + 77 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284 + 78 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244 + 79 4PZ -0.00411 0.00822 0.00222 -0.00022 0.00525 + 80 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269 + 81 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519 + 82 5PZ 0.00027 0.00392 0.00134 -0.00050 0.00713 + 6 7 8 9 10 + 6 5PY 0.14143 + 7 5PZ 0.00000 0.19210 + 8 6PX 0.00550 0.00000 0.01130 + 9 6PY 0.03596 0.00000 -0.00077 0.01534 + 10 6PZ 0.00000 0.04729 0.00000 0.00000 0.01662 + 11 7PX 0.00001 0.00000 0.00063 -0.00002 0.00000 + 12 7PY -0.00293 0.00000 0.00101 -0.00048 0.00000 + 13 7PZ 0.00000 0.00382 0.00000 0.00000 0.00314 + 14 8D 0 0.01079 0.00000 0.00232 0.00149 0.00000 + 15 8D+1 0.00000 0.01043 0.00000 0.00000 0.00293 + 16 8D-1 0.00000 0.00915 0.00000 0.00000 0.00474 + 17 8D+2 0.01718 0.00000 -0.00144 0.00435 0.00000 + 18 8D-2 0.00137 0.00000 0.00262 -0.00040 0.00000 + 19 9D 0 -0.00523 0.00000 -0.00439 0.00112 0.00000 + 20 9D+1 0.00000 -0.01349 0.00000 0.00000 -0.00234 + 21 9D-1 0.00000 0.00815 0.00000 0.00000 0.00107 + 22 9D+2 -0.01026 0.00000 0.00180 -0.00231 0.00000 + 23 9D-2 -0.00014 0.00000 -0.00043 -0.00034 0.00000 + 24 2 O 1S 0.01753 0.00000 -0.00444 -0.01449 0.00000 + 25 2S -0.03613 0.00000 0.01106 0.01897 0.00000 + 26 3S -0.03755 0.00000 0.01618 0.02112 0.00000 + 27 4S 0.00240 0.00000 0.01369 0.00167 0.00000 + 28 5PX -0.00608 0.00000 -0.01513 -0.00112 0.00000 + 29 5PY -0.16295 0.00000 -0.00802 -0.04579 0.00000 + 30 5PZ 0.00000 -0.00083 0.00000 0.00000 -0.04484 + 31 6PX -0.01105 0.00000 -0.00960 -0.00695 0.00000 + 32 6PY -0.10819 0.00000 -0.00649 -0.02693 0.00000 + 33 6PZ 0.00000 -0.00485 0.00000 0.00000 -0.03472 + 34 7PX 0.00027 0.00000 -0.00207 0.00058 0.00000 + 35 7PY -0.01310 0.00000 0.00186 -0.00445 0.00000 + 36 7PZ 0.00000 -0.01407 0.00000 0.00000 -0.00975 + 37 8D 0 0.00234 0.00000 0.00034 0.00018 0.00000 + 38 8D+1 0.00000 -0.00004 0.00000 0.00000 -0.00077 + 39 8D-1 0.00000 0.00304 0.00000 0.00000 0.00026 + 40 8D+2 0.00543 0.00000 -0.00036 0.00145 0.00000 + 41 8D-2 -0.00335 0.00000 0.00054 -0.00144 0.00000 + 42 9D 0 0.00252 0.00000 0.00048 0.00101 0.00000 + 43 9D+1 0.00000 0.00209 0.00000 0.00000 -0.00051 + 44 9D-1 0.00000 0.00618 0.00000 0.00000 0.00025 + 45 9D+2 0.00189 0.00000 0.00007 -0.00131 0.00000 + 46 9D-2 -0.00360 0.00000 0.00086 -0.00106 0.00000 + 47 3 H 1S 0.04103 0.00000 -0.03697 0.02994 0.00000 + 48 2S 0.03169 0.00000 -0.03264 0.02308 0.00000 + 49 3S -0.00038 0.00000 -0.00031 0.00009 0.00000 + 50 4PX 0.00363 0.00000 -0.00152 0.00234 0.00000 + 51 4PY 0.00208 0.00000 0.00110 -0.00010 0.00000 + 52 4PZ 0.00000 0.00576 0.00000 0.00000 0.00143 + 53 5PX 0.00602 0.00000 -0.00519 0.00462 0.00000 + 54 5PY -0.00572 0.00000 0.00182 -0.00327 0.00000 + 55 5PZ 0.00000 -0.00576 0.00000 0.00000 -0.00118 + 56 4 H 1S 0.02805 0.00000 -0.00818 0.02101 0.00000 + 57 2S -0.00166 0.00000 -0.01251 0.00307 0.00000 + 58 3S -0.00511 0.00000 0.00068 -0.00170 0.00000 + 59 4PX -0.00313 0.00000 0.00020 -0.00323 0.00000 + 60 4PY -0.00483 0.00000 -0.00067 -0.00059 0.00000 + 61 4PZ 0.00000 -0.00100 0.00000 0.00000 -0.00209 + 62 5PX 0.00259 0.00000 0.00086 -0.00023 0.00000 + 63 5PY -0.00218 0.00000 -0.00295 0.00037 0.00000 + 64 5PZ 0.00000 -0.00055 0.00000 0.00000 -0.00106 + 65 5 H 1S 0.05358 0.14390 0.02169 0.01263 0.03901 + 66 2S 0.02580 0.10802 0.01793 0.00087 0.02740 + 67 3S 0.00306 0.00367 0.00027 0.00070 0.00020 + 68 4PX -0.00203 -0.00522 0.00049 -0.00116 -0.00125 + 69 4PY 0.00171 -0.00504 -0.00058 0.00029 -0.00132 + 70 4PZ -0.00402 -0.00444 -0.00148 -0.00128 -0.00105 + 71 5PX -0.00044 -0.00273 -0.00268 0.00080 -0.00056 + 72 5PY -0.00413 -0.01089 -0.00098 -0.00068 -0.00104 + 73 5PZ -0.00191 -0.01497 -0.00180 -0.00011 -0.00301 + 74 6 H 1S 0.05358 -0.14390 0.02169 0.01263 -0.03901 + 75 2S 0.02580 -0.10802 0.01793 0.00087 -0.02740 + 76 3S 0.00306 -0.00367 0.00027 0.00070 -0.00020 + 77 4PX -0.00203 0.00522 0.00049 -0.00116 0.00125 + 78 4PY 0.00171 0.00504 -0.00058 0.00029 0.00132 + 79 4PZ 0.00402 -0.00444 0.00148 0.00128 -0.00105 + 80 5PX -0.00044 0.00273 -0.00268 0.00080 0.00056 + 81 5PY -0.00413 0.01089 -0.00098 -0.00068 0.00104 + 82 5PZ 0.00191 -0.01497 0.00180 0.00011 -0.00301 + 11 12 13 14 15 + 11 7PX 0.00021 + 12 7PY 0.00010 0.00027 + 13 7PZ 0.00000 0.00000 0.00105 + 14 8D 0 0.00008 -0.00010 0.00000 0.00129 + 15 8D+1 0.00000 0.00000 0.00037 0.00000 0.00059 + 16 8D-1 0.00000 0.00000 0.00128 0.00000 0.00068 + 17 8D+2 -0.00016 -0.00059 0.00000 0.00103 0.00000 + 18 8D-2 0.00037 0.00034 0.00000 0.00059 0.00000 + 19 9D 0 0.00004 -0.00001 0.00000 -0.00136 0.00000 + 20 9D+1 0.00000 0.00000 0.00017 0.00000 -0.00066 + 21 9D-1 0.00000 0.00000 -0.00025 0.00000 0.00037 + 22 9D+2 0.00007 0.00037 0.00000 -0.00054 0.00000 + 23 9D-2 -0.00009 -0.00015 0.00000 -0.00004 0.00000 + 24 2 O 1S 0.00033 -0.00344 0.00000 0.00244 0.00000 + 25 2S 0.00005 0.00528 0.00000 -0.00497 0.00000 + 26 3S 0.00166 0.00698 0.00000 -0.00467 0.00000 + 27 4S 0.00103 0.00229 0.00000 0.00210 0.00000 + 28 5PX -0.00613 -0.00475 0.00000 -0.00272 0.00000 + 29 5PY 0.00161 0.00164 0.00000 -0.01261 0.00000 + 30 5PZ 0.00000 0.00000 -0.01973 0.00000 -0.00328 + 31 6PX -0.00309 -0.00301 0.00000 -0.00163 0.00000 + 32 6PY 0.00054 0.00095 0.00000 -0.00907 0.00000 + 33 6PZ 0.00000 0.00000 -0.01490 0.00000 -0.00270 + 34 7PX -0.00059 -0.00040 0.00000 -0.00033 0.00000 + 35 7PY 0.00019 0.00037 0.00000 -0.00053 0.00000 + 36 7PZ 0.00000 0.00000 -0.00306 0.00000 -0.00122 + 37 8D 0 0.00009 0.00003 0.00000 0.00029 0.00000 + 38 8D+1 0.00000 0.00000 -0.00034 0.00000 -0.00006 + 39 8D-1 0.00000 0.00000 -0.00016 0.00000 0.00013 + 40 8D+2 -0.00031 -0.00023 0.00000 0.00035 0.00000 + 41 8D-2 0.00006 0.00006 0.00000 -0.00009 0.00000 + 42 9D 0 -0.00016 0.00004 0.00000 0.00022 0.00000 + 43 9D+1 0.00000 0.00000 -0.00041 0.00000 0.00004 + 44 9D-1 0.00000 0.00000 -0.00044 0.00000 0.00024 + 45 9D+2 0.00009 -0.00008 0.00000 0.00043 0.00000 + 46 9D-2 -0.00022 -0.00004 0.00000 -0.00013 0.00000 + 47 3 H 1S -0.00025 -0.00408 0.00000 -0.00569 0.00000 + 48 2S -0.00141 -0.00335 0.00000 -0.00474 0.00000 + 49 3S 0.00005 -0.00005 0.00000 -0.00012 0.00000 + 50 4PX 0.00013 -0.00022 0.00000 -0.00023 0.00000 + 51 4PY 0.00001 0.00004 0.00000 0.00041 0.00000 + 52 4PZ 0.00000 0.00000 0.00012 0.00000 0.00031 + 53 5PX -0.00018 -0.00054 0.00000 -0.00081 0.00000 + 54 5PY 0.00007 0.00014 0.00000 0.00012 0.00000 + 55 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00030 + 56 4 H 1S -0.00545 -0.00245 0.00000 -0.00107 0.00000 + 57 2S -0.00123 -0.00179 0.00000 -0.00253 0.00000 + 58 3S 0.00009 0.00017 0.00000 -0.00021 0.00000 + 59 4PX 0.00063 0.00010 0.00000 0.00014 0.00000 + 60 4PY -0.00025 -0.00004 0.00000 -0.00054 0.00000 + 61 4PZ 0.00000 0.00000 -0.00083 0.00000 -0.00019 + 62 5PX -0.00012 -0.00001 0.00000 0.00047 0.00000 + 63 5PY -0.00016 -0.00024 0.00000 -0.00072 0.00000 + 64 5PZ 0.00000 0.00000 -0.00042 0.00000 -0.00010 + 65 5 H 1S 0.00225 0.00030 0.00444 0.00661 0.00807 + 66 2S 0.00093 0.00061 0.00250 0.00512 0.00592 + 67 3S -0.00005 -0.00005 -0.00024 0.00028 0.00015 + 68 4PX -0.00005 0.00009 -0.00009 0.00005 -0.00028 + 69 4PY -0.00010 -0.00009 -0.00013 0.00008 -0.00028 + 70 4PZ -0.00020 0.00000 -0.00007 -0.00041 -0.00024 + 71 5PX -0.00009 -0.00011 0.00000 -0.00052 -0.00014 + 72 5PY 0.00006 0.00013 0.00051 -0.00047 -0.00047 + 73 5PZ -0.00018 -0.00009 0.00000 -0.00042 -0.00076 + 74 6 H 1S 0.00225 0.00030 -0.00444 0.00661 -0.00807 + 75 2S 0.00093 0.00061 -0.00250 0.00512 -0.00592 + 76 3S -0.00005 -0.00005 0.00024 0.00028 -0.00015 + 77 4PX -0.00005 0.00009 0.00009 0.00005 0.00028 + 78 4PY -0.00010 -0.00009 0.00013 0.00008 0.00028 + 79 4PZ 0.00020 0.00000 -0.00007 0.00041 -0.00024 + 80 5PX -0.00009 -0.00011 0.00000 -0.00052 0.00014 + 81 5PY 0.00006 0.00013 -0.00051 -0.00047 0.00047 + 82 5PZ 0.00018 0.00009 0.00000 0.00042 -0.00076 + 16 17 18 19 20 + 16 8D-1 0.00168 + 17 8D+2 0.00000 0.00254 + 18 8D-2 0.00000 -0.00030 0.00110 + 19 9D 0 0.00000 0.00006 -0.00051 0.00295 + 20 9D+1 -0.00015 0.00000 0.00000 0.00000 0.00114 + 21 9D-1 -0.00008 0.00000 0.00000 0.00000 -0.00076 + 22 9D+2 0.00000 -0.00177 0.00006 -0.00066 0.00000 + 23 9D-2 0.00000 0.00007 -0.00030 -0.00023 0.00000 + 24 2 O 1S 0.00000 0.00396 -0.00066 -0.00381 0.00000 + 25 2S 0.00000 -0.00834 0.00157 0.00633 0.00000 + 26 3S 0.00000 -0.00966 0.00552 0.00896 0.00000 + 27 4S 0.00000 -0.00228 0.00452 -0.00213 0.00000 + 28 5PX 0.00000 0.00209 -0.01479 -0.00868 0.00000 + 29 5PY 0.00000 -0.02027 -0.00249 0.00360 0.00000 + 30 5PZ -0.02236 0.00000 0.00000 0.00000 -0.00879 + 31 6PX 0.00000 0.00058 -0.00800 -0.00525 0.00000 + 32 6PY 0.00000 -0.01348 -0.00315 0.00243 0.00000 + 33 6PZ -0.01699 0.00000 0.00000 0.00000 -0.00631 + 34 7PX 0.00000 0.00045 -0.00131 -0.00017 0.00000 + 35 7PY 0.00000 -0.00206 0.00034 -0.00077 0.00000 + 36 7PZ -0.00381 0.00000 0.00000 0.00000 -0.00026 + 37 8D 0 0.00000 0.00028 0.00034 0.00002 0.00000 + 38 8D+1 -0.00038 0.00000 0.00000 0.00000 -0.00015 + 39 8D-1 -0.00010 0.00000 0.00000 0.00000 -0.00031 + 40 8D+2 0.00000 0.00082 -0.00045 -0.00041 0.00000 + 41 8D-2 0.00000 -0.00053 0.00008 -0.00035 0.00000 + 42 9D 0 0.00000 0.00026 -0.00005 -0.00024 0.00000 + 43 9D+1 -0.00041 0.00000 0.00000 0.00000 -0.00035 + 44 9D-1 -0.00034 0.00000 0.00000 0.00000 -0.00069 + 45 9D+2 0.00000 0.00039 0.00044 -0.00014 0.00000 + 46 9D-2 0.00000 -0.00067 -0.00052 -0.00111 0.00000 + 47 3 H 1S 0.00000 0.01075 -0.00809 0.01707 0.00000 + 48 2S 0.00000 0.00957 -0.00748 0.01444 0.00000 + 49 3S 0.00000 -0.00004 -0.00010 0.00011 0.00000 + 50 4PX 0.00000 0.00058 -0.00034 0.00080 0.00000 + 51 4PY 0.00000 0.00011 0.00027 -0.00057 0.00000 + 52 4PZ 0.00028 0.00000 0.00000 0.00000 -0.00040 + 53 5PX 0.00000 0.00157 -0.00126 0.00240 0.00000 + 54 5PY 0.00000 -0.00100 0.00033 -0.00117 0.00000 + 55 5PZ -0.00015 0.00000 0.00000 0.00000 0.00045 + 56 4 H 1S 0.00000 0.00469 -0.01118 -0.00432 0.00000 + 57 2S 0.00000 0.00189 -0.00478 0.00271 0.00000 + 58 3S 0.00000 -0.00079 0.00018 -0.00020 0.00000 + 59 4PX 0.00000 -0.00034 0.00116 0.00048 0.00000 + 60 4PY 0.00000 -0.00054 -0.00067 -0.00008 0.00000 + 61 4PZ -0.00097 0.00000 0.00000 0.00000 -0.00029 + 62 5PX 0.00000 0.00028 0.00014 -0.00066 0.00000 + 63 5PY 0.00000 0.00024 -0.00076 0.00118 0.00000 + 64 5PZ -0.00049 0.00000 0.00000 0.00000 -0.00014 + 65 5 H 1S 0.00864 0.00182 0.00428 -0.00992 -0.00940 + 66 2S 0.00555 -0.00011 0.00352 -0.00905 -0.00743 + 67 3S -0.00018 0.00037 0.00003 -0.00021 -0.00040 + 68 4PX -0.00023 -0.00027 0.00014 -0.00026 0.00037 + 69 4PY -0.00028 0.00039 -0.00010 0.00016 0.00034 + 70 4PZ -0.00019 -0.00012 -0.00024 0.00066 0.00032 + 71 5PX -0.00007 0.00047 -0.00034 0.00153 0.00021 + 72 5PY 0.00030 -0.00033 0.00008 0.00093 0.00109 + 73 5PZ -0.00037 0.00014 -0.00041 0.00077 0.00119 + 74 6 H 1S -0.00864 0.00182 0.00428 -0.00992 0.00940 + 75 2S -0.00555 -0.00011 0.00352 -0.00905 0.00743 + 76 3S 0.00018 0.00037 0.00003 -0.00021 0.00040 + 77 4PX 0.00023 -0.00027 0.00014 -0.00026 -0.00037 + 78 4PY 0.00028 0.00039 -0.00010 0.00016 -0.00034 + 79 4PZ -0.00019 0.00012 0.00024 -0.00066 0.00032 + 80 5PX 0.00007 0.00047 -0.00034 0.00153 -0.00021 + 81 5PY -0.00030 -0.00033 0.00008 0.00093 -0.00109 + 82 5PZ -0.00037 -0.00014 0.00041 -0.00077 0.00119 + 21 22 23 24 25 + 21 9D-1 0.00052 + 22 9D+2 0.00000 0.00158 + 23 9D-2 0.00000 0.00007 0.00017 + 24 2 O 1S 0.00000 -0.00491 0.00151 1.04314 + 25 2S 0.00000 0.00697 -0.00353 -0.08571 0.21673 + 26 3S 0.00000 0.00655 -0.00533 -0.12547 0.24484 + 27 4S 0.00000 0.00137 -0.00178 -0.02629 0.04633 + 28 5PX 0.00000 0.00469 0.00598 0.01788 -0.03904 + 29 5PY 0.00000 0.01402 0.00222 0.01252 -0.03066 + 30 5PZ 0.00832 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00260 0.00373 0.02217 -0.05129 + 32 6PY 0.00000 0.01018 0.00179 -0.00329 -0.00508 + 33 6PZ 0.00607 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00002 0.00040 0.00006 -0.00079 + 35 7PY 0.00000 0.00155 0.00009 -0.00079 -0.00010 + 36 7PZ 0.00058 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00036 -0.00012 0.00078 -0.00148 + 38 8D+1 0.00014 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00022 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00040 0.00012 0.00033 -0.00034 + 41 8D-2 0.00000 0.00043 0.00007 0.00085 -0.00201 + 42 9D 0 0.00000 -0.00010 -0.00006 -0.00162 0.00461 + 43 9D+1 0.00028 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00050 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00064 -0.00007 0.00497 -0.00889 + 46 9D-2 0.00000 0.00099 0.00032 -0.00048 0.00060 + 47 3 H 1S 0.00000 -0.00815 0.00099 0.00593 -0.01574 + 48 2S 0.00000 -0.00803 0.00060 0.00284 -0.00411 + 49 3S 0.00000 0.00009 0.00006 0.00074 -0.00106 + 50 4PX 0.00000 -0.00028 0.00007 0.00004 -0.00060 + 51 4PY 0.00000 -0.00005 -0.00003 0.00062 -0.00089 + 52 4PZ 0.00024 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 -0.00117 0.00010 -0.00068 0.00157 + 54 5PY 0.00000 0.00080 0.00012 0.00253 -0.00495 + 55 5PZ -0.00029 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00207 0.00287 -0.02984 0.06183 + 57 2S 0.00000 -0.00062 0.00144 0.00862 -0.01598 + 58 3S 0.00000 0.00055 0.00000 -0.00048 0.00034 + 59 4PX 0.00000 -0.00045 -0.00020 0.00737 -0.01446 + 60 4PY 0.00000 0.00064 0.00021 -0.00175 0.00331 + 61 4PZ 0.00030 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 -0.00020 -0.00001 -0.00002 -0.00157 + 63 5PY 0.00000 -0.00029 0.00013 0.00056 -0.00125 + 64 5PZ 0.00015 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00543 0.00250 0.00019 0.00176 -0.00601 + 66 2S 0.00443 0.00210 0.00005 0.00402 -0.00811 + 67 3S 0.00029 -0.00022 -0.00001 0.00004 -0.00012 + 68 4PX -0.00023 0.00009 -0.00004 0.00014 -0.00004 + 69 4PY -0.00020 -0.00039 -0.00001 0.00081 -0.00112 + 70 4PZ -0.00020 -0.00028 -0.00005 0.00020 0.00003 + 71 5PX -0.00014 -0.00074 -0.00011 -0.00051 0.00118 + 72 5PY -0.00077 -0.00011 -0.00016 -0.00079 0.00254 + 73 5PZ -0.00076 -0.00030 0.00001 -0.00007 0.00040 + 74 6 H 1S -0.00543 0.00250 0.00019 0.00176 -0.00601 + 75 2S -0.00443 0.00210 0.00005 0.00402 -0.00811 + 76 3S -0.00029 -0.00022 -0.00001 0.00004 -0.00012 + 77 4PX 0.00023 0.00009 -0.00004 0.00014 -0.00004 + 78 4PY 0.00020 -0.00039 -0.00001 0.00081 -0.00112 + 79 4PZ -0.00020 0.00028 0.00005 -0.00020 -0.00003 + 80 5PX 0.00014 -0.00074 -0.00011 -0.00051 0.00118 + 81 5PY 0.00077 -0.00011 -0.00016 -0.00079 0.00254 + 82 5PZ -0.00076 0.00030 -0.00001 0.00007 -0.00040 + 26 27 28 29 30 + 26 3S 0.29574 + 27 4S 0.06485 0.02794 + 28 5PX -0.11615 -0.05635 0.29031 + 29 5PY -0.04005 -0.02697 0.03113 0.26260 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.40064 + 31 6PX -0.09576 -0.03692 0.15811 0.03947 0.00000 + 32 6PY -0.01641 -0.02056 0.04661 0.17306 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.30092 + 34 7PX -0.00657 -0.00444 0.02221 -0.00148 0.00000 + 35 7PY -0.00004 0.00100 0.00032 0.01928 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.05647 + 37 8D 0 -0.00012 0.00109 -0.00598 -0.00375 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00681 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00438 + 40 8D+2 -0.00279 -0.00098 0.00925 -0.00901 0.00000 + 41 8D-2 -0.00238 -0.00015 0.00097 0.00598 0.00000 + 42 9D 0 0.00430 0.00129 0.00252 -0.00705 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00916 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01140 + 45 9D+2 -0.00785 0.00028 -0.00747 -0.00261 0.00000 + 46 9D-2 -0.00323 -0.00147 0.01568 0.00677 0.00000 + 47 3 H 1S -0.02329 -0.04601 0.02406 -0.01087 0.00000 + 48 2S -0.01306 -0.03559 0.03075 -0.03339 0.00000 + 49 3S -0.00135 -0.00093 0.00093 0.00281 0.00000 + 50 4PX -0.00068 -0.00248 0.00045 0.00084 0.00000 + 51 4PY -0.00066 0.00130 -0.00124 -0.00347 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 + 53 5PX 0.00018 -0.00582 0.00569 -0.00511 0.00000 + 54 5PY -0.00577 0.00064 0.00180 0.00923 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00215 + 56 4 H 1S 0.01298 -0.02250 0.21188 -0.06128 0.00000 + 57 2S -0.03274 -0.02291 0.06011 0.01616 0.00000 + 58 3S 0.00073 0.00062 -0.00124 0.00705 0.00000 + 59 4PX -0.00985 0.00059 -0.02299 0.00977 0.00000 + 60 4PY 0.00049 -0.00184 0.01225 0.00583 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 + 62 5PX -0.00207 0.00106 0.00131 -0.00593 0.00000 + 63 5PY -0.00276 -0.00369 0.00525 0.00350 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00829 + 65 5 H 1S -0.00167 0.01381 -0.01257 -0.02086 -0.03277 + 66 2S -0.00685 0.01458 -0.00478 -0.01775 -0.00772 + 67 3S -0.00029 0.00037 0.00055 -0.00465 0.00628 + 68 4PX 0.00007 0.00096 -0.00065 0.00010 -0.00030 + 69 4PY -0.00135 -0.00031 0.00023 -0.00397 0.00072 + 70 4PZ -0.00013 -0.00056 0.00001 0.00018 -0.00040 + 71 5PX 0.00211 -0.00142 -0.00380 -0.00256 -0.00102 + 72 5PY 0.00434 0.00046 -0.00651 0.00261 -0.01466 + 73 5PZ -0.00022 -0.00148 0.00214 -0.00019 -0.00601 + 74 6 H 1S -0.00167 0.01381 -0.01257 -0.02086 0.03277 + 75 2S -0.00685 0.01458 -0.00478 -0.01775 0.00772 + 76 3S -0.00029 0.00037 0.00055 -0.00465 -0.00628 + 77 4PX 0.00007 0.00096 -0.00065 0.00010 0.00030 + 78 4PY -0.00135 -0.00031 0.00023 -0.00397 -0.00072 + 79 4PZ 0.00013 0.00056 -0.00001 -0.00018 -0.00040 + 80 5PX 0.00211 -0.00142 -0.00380 -0.00256 0.00102 + 81 5PY 0.00434 0.00046 -0.00651 0.00261 0.01466 + 82 5PZ 0.00022 0.00148 -0.00214 0.00019 -0.00601 + 31 32 33 34 35 + 31 6PX 0.09179 + 32 6PY 0.03742 0.11847 + 33 6PZ 0.00000 0.00000 0.22612 + 34 7PX 0.01152 0.00119 0.00000 0.00192 + 35 7PY 0.00171 0.01240 0.00000 -0.00044 0.00203 + 36 7PZ 0.00000 0.00000 0.04272 0.00000 0.00000 + 37 8D 0 -0.00316 -0.00326 0.00000 -0.00043 -0.00023 + 38 8D+1 0.00000 0.00000 0.00512 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00323 0.00000 0.00000 + 40 8D+2 0.00420 -0.00507 0.00000 0.00089 -0.00073 + 41 8D-2 0.00124 0.00377 0.00000 -0.00010 0.00062 + 42 9D 0 0.00022 -0.00411 0.00000 0.00035 -0.00039 + 43 9D+1 0.00000 0.00000 0.00683 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00843 0.00000 0.00000 + 45 9D+2 -0.00281 -0.00351 0.00000 -0.00057 -0.00012 + 46 9D-2 0.00860 0.00602 0.00000 0.00097 0.00079 + 47 3 H 1S 0.01127 0.00111 0.00000 0.00430 -0.01132 + 48 2S 0.01243 -0.01490 0.00000 0.00563 -0.01094 + 49 3S 0.00078 0.00200 0.00000 0.00000 0.00009 + 50 4PX 0.00017 0.00117 0.00000 0.00002 -0.00051 + 51 4PY -0.00072 -0.00264 0.00000 -0.00014 0.00000 + 52 4PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 + 53 5PX 0.00205 -0.00176 0.00000 0.00092 -0.00181 + 54 5PY 0.00240 0.00546 0.00000 -0.00022 0.00125 + 55 5PZ 0.00000 0.00000 -0.00149 0.00000 0.00000 + 56 4 H 1S 0.09711 -0.01285 0.00000 0.01838 -0.00590 + 57 2S 0.03399 0.01672 0.00000 0.00511 -0.00165 + 58 3S -0.00013 0.00442 0.00000 -0.00025 0.00075 + 59 4PX -0.00929 0.00278 0.00000 -0.00207 0.00073 + 60 4PY 0.00635 0.00534 0.00000 0.00094 0.00038 + 61 4PZ 0.00000 0.00000 0.01244 0.00000 0.00000 + 62 5PX 0.00055 -0.00418 0.00000 0.00015 -0.00017 + 63 5PY 0.00305 0.00296 0.00000 0.00061 -0.00040 + 64 5PZ 0.00000 0.00000 0.00624 0.00000 0.00000 + 65 5 H 1S -0.00770 -0.01313 -0.02778 -0.00410 0.00153 + 66 2S -0.00238 -0.01329 -0.00817 -0.00232 0.00229 + 67 3S -0.00003 -0.00304 0.00463 0.00009 -0.00030 + 68 4PX -0.00024 -0.00029 -0.00011 -0.00003 0.00023 + 69 4PY -0.00001 -0.00276 0.00065 0.00016 -0.00040 + 70 4PZ 0.00009 -0.00019 -0.00020 0.00027 -0.00014 + 71 5PX -0.00238 -0.00186 -0.00071 0.00009 -0.00079 + 72 5PY -0.00352 0.00121 -0.01077 -0.00035 0.00002 + 73 5PZ 0.00104 0.00008 -0.00419 0.00041 -0.00034 + 74 6 H 1S -0.00770 -0.01313 0.02778 -0.00410 0.00153 + 75 2S -0.00238 -0.01329 0.00817 -0.00232 0.00229 + 76 3S -0.00003 -0.00304 -0.00463 0.00009 -0.00030 + 77 4PX -0.00024 -0.00029 0.00011 -0.00003 0.00023 + 78 4PY -0.00001 -0.00276 -0.00065 0.00016 -0.00040 + 79 4PZ -0.00009 0.00019 -0.00020 -0.00027 0.00014 + 80 5PX -0.00238 -0.00186 0.00071 0.00009 -0.00079 + 81 5PY -0.00352 0.00121 0.01077 -0.00035 0.00002 + 82 5PZ -0.00104 -0.00008 -0.00419 -0.00041 0.00034 + 36 37 38 39 40 + 36 7PZ 0.00897 + 37 8D 0 0.00000 0.00020 + 38 8D+1 0.00096 0.00000 0.00012 + 39 8D-1 0.00040 0.00000 0.00007 0.00010 + 40 8D+2 0.00000 -0.00006 0.00000 0.00000 0.00070 + 41 8D-2 0.00000 -0.00007 0.00000 0.00000 -0.00020 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00038 + 43 9D+1 0.00114 0.00000 0.00016 0.00013 0.00000 + 44 9D-1 0.00116 0.00000 0.00019 0.00022 0.00000 + 45 9D+2 0.00000 0.00034 0.00000 0.00000 -0.00011 + 46 9D-2 0.00000 -0.00042 0.00000 0.00000 0.00028 + 47 3 H 1S 0.00000 -0.00106 0.00000 0.00000 0.00067 + 48 2S 0.00000 -0.00065 0.00000 0.00000 0.00229 + 49 3S 0.00000 -0.00006 0.00000 0.00000 -0.00010 + 50 4PX 0.00000 -0.00010 0.00000 0.00000 -0.00011 + 51 4PY 0.00000 0.00010 0.00000 0.00000 0.00010 + 52 4PZ -0.00044 0.00000 0.00000 0.00009 0.00000 + 53 5PX 0.00000 -0.00018 0.00000 0.00000 0.00034 + 54 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00027 + 55 5PZ 0.00012 0.00000 -0.00004 -0.00012 0.00000 + 56 4 H 1S 0.00000 -0.00442 0.00000 0.00000 0.00993 + 57 2S 0.00000 -0.00143 0.00000 0.00000 0.00148 + 58 3S 0.00000 -0.00006 0.00000 0.00000 -0.00031 + 59 4PX 0.00000 0.00053 0.00000 0.00000 -0.00119 + 60 4PY 0.00000 -0.00037 0.00000 0.00000 0.00022 + 61 4PZ 0.00240 0.00000 0.00028 0.00017 0.00000 + 62 5PX 0.00000 0.00011 0.00000 0.00000 0.00032 + 63 5PY 0.00000 -0.00016 0.00000 0.00000 0.00007 + 64 5PZ 0.00121 0.00000 0.00014 0.00008 0.00000 + 65 5 H 1S -0.01507 0.00020 -0.00058 0.00193 -0.00069 + 66 2S -0.00893 0.00043 -0.00015 0.00163 0.00015 + 67 3S 0.00062 0.00005 0.00011 0.00013 0.00020 + 68 4PX 0.00034 0.00005 0.00000 -0.00009 0.00002 + 69 4PY 0.00047 0.00007 0.00001 -0.00007 0.00019 + 70 4PZ 0.00027 0.00005 -0.00001 -0.00007 0.00010 + 71 5PX 0.00005 0.00009 -0.00002 -0.00005 0.00002 + 72 5PY -0.00127 0.00008 -0.00025 -0.00033 -0.00029 + 73 5PZ 0.00024 -0.00003 -0.00010 -0.00030 0.00014 + 74 6 H 1S 0.01507 0.00020 0.00058 -0.00193 -0.00069 + 75 2S 0.00893 0.00043 0.00015 -0.00163 0.00015 + 76 3S -0.00062 0.00005 -0.00011 -0.00013 0.00020 + 77 4PX -0.00034 0.00005 0.00000 0.00009 0.00002 + 78 4PY -0.00047 0.00007 -0.00001 0.00007 0.00019 + 79 4PZ 0.00027 -0.00005 -0.00001 -0.00007 -0.00010 + 80 5PX -0.00005 0.00009 0.00002 0.00005 0.00002 + 81 5PY 0.00127 0.00008 0.00025 0.00033 -0.00029 + 82 5PZ 0.00024 0.00003 -0.00010 -0.00030 -0.00014 + 41 42 43 44 45 + 41 8D-2 0.00021 + 42 9D 0 -0.00015 0.00036 + 43 9D+1 0.00000 0.00000 0.00023 + 44 9D-1 0.00000 0.00000 0.00033 0.00052 + 45 9D+2 0.00002 -0.00013 0.00000 0.00000 0.00086 + 46 9D-2 0.00028 0.00009 0.00000 0.00000 -0.00061 + 47 3 H 1S -0.00331 -0.00233 0.00000 0.00000 -0.00330 + 48 2S -0.00338 -0.00039 0.00000 0.00000 -0.00198 + 49 3S 0.00004 -0.00014 0.00000 0.00000 -0.00011 + 50 4PX -0.00014 -0.00025 0.00000 0.00000 -0.00036 + 51 4PY 0.00001 0.00011 0.00000 0.00000 0.00018 + 52 4PZ 0.00000 0.00000 0.00006 0.00018 0.00000 + 53 5PX -0.00057 -0.00008 0.00000 0.00000 -0.00058 + 54 5PY 0.00043 -0.00018 0.00000 0.00000 0.00022 + 55 5PZ 0.00000 0.00000 -0.00011 -0.00025 0.00000 + 56 4 H 1S -0.00191 0.00572 0.00000 0.00000 -0.00897 + 57 2S -0.00030 -0.00041 0.00000 0.00000 -0.00186 + 58 3S 0.00022 -0.00015 0.00000 0.00000 -0.00001 + 59 4PX 0.00030 -0.00087 0.00000 0.00000 0.00131 + 60 4PY 0.00010 0.00010 0.00000 0.00000 -0.00058 + 61 4PZ 0.00000 0.00000 0.00037 0.00044 0.00000 + 62 5PX -0.00003 0.00025 0.00000 0.00000 0.00027 + 63 5PY -0.00012 -0.00013 0.00000 0.00000 -0.00020 + 64 5PZ 0.00000 0.00000 0.00018 0.00022 0.00000 + 65 5 H 1S 0.00091 -0.00050 0.00083 0.00371 -0.00154 + 66 2S 0.00098 0.00044 0.00101 0.00327 0.00031 + 67 3S -0.00009 0.00014 0.00018 0.00030 0.00005 + 68 4PX 0.00006 0.00009 -0.00006 -0.00018 0.00019 + 69 4PY -0.00012 0.00011 -0.00004 -0.00014 0.00017 + 70 4PZ -0.00008 0.00010 -0.00006 -0.00015 0.00027 + 71 5PX -0.00029 -0.00001 -0.00005 -0.00012 0.00014 + 72 5PY -0.00005 -0.00009 -0.00045 -0.00077 0.00014 + 73 5PZ -0.00013 0.00005 -0.00030 -0.00065 0.00002 + 74 6 H 1S 0.00091 -0.00050 -0.00083 -0.00371 -0.00154 + 75 2S 0.00098 0.00044 -0.00101 -0.00327 0.00031 + 76 3S -0.00009 0.00014 -0.00018 -0.00030 0.00005 + 77 4PX 0.00006 0.00009 0.00006 0.00018 0.00019 + 78 4PY -0.00012 0.00011 0.00004 0.00014 0.00017 + 79 4PZ 0.00008 -0.00010 -0.00006 -0.00015 -0.00027 + 80 5PX -0.00029 -0.00001 0.00005 0.00012 0.00014 + 81 5PY -0.00005 -0.00009 0.00045 0.00077 0.00014 + 82 5PZ 0.00013 -0.00005 -0.00030 -0.00065 -0.00002 + 46 47 48 49 50 + 46 9D-2 0.00128 + 47 3 H 1S -0.00477 0.19802 + 48 2S -0.00427 0.14886 0.12398 + 49 3S 0.00007 0.00261 0.00120 0.00010 + 50 4PX -0.00018 0.01268 0.00801 0.00026 0.00103 + 51 4PY 0.00001 -0.00461 -0.00338 -0.00009 -0.00029 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00059 0.02656 0.02119 0.00027 0.00158 + 54 5PY 0.00058 -0.01111 -0.00964 -0.00001 -0.00061 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.01066 0.02814 0.04206 -0.00034 0.00056 + 57 2S 0.00191 0.04769 0.03845 0.00080 0.00267 + 58 3S 0.00021 -0.00430 -0.00406 0.00002 -0.00021 + 59 4PX -0.00126 -0.00151 -0.00383 0.00010 0.00002 + 60 4PY 0.00081 0.00039 0.00076 0.00006 -0.00002 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00005 -0.00576 -0.00318 -0.00016 -0.00049 + 63 5PY -0.00009 0.01040 0.00879 0.00012 0.00050 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262 + 66 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147 + 67 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006 + 68 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045 + 69 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009 + 70 4PZ -0.00027 -0.00045 0.00206 -0.00014 -0.00040 + 71 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028 + 72 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004 + 73 5PZ -0.00018 0.00397 0.00468 -0.00004 0.00000 + 74 6 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262 + 75 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147 + 76 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006 + 77 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045 + 78 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009 + 79 4PZ 0.00027 0.00045 -0.00206 0.00014 0.00040 + 80 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028 + 81 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004 + 82 5PZ 0.00018 -0.00397 -0.00468 0.00004 0.00000 + 51 52 53 54 55 + 51 4PY 0.00018 + 52 4PZ 0.00000 0.00017 + 53 5PX -0.00061 0.00000 0.00375 + 54 5PY 0.00018 0.00000 -0.00170 0.00104 + 55 5PZ 0.00000 -0.00017 0.00000 0.00000 0.00018 + 56 4 H 1S -0.00067 0.00000 0.00828 -0.00379 0.00000 + 57 2S -0.00142 0.00000 0.00671 -0.00167 0.00000 + 58 3S 0.00000 0.00000 -0.00068 0.00045 0.00000 + 59 4PX 0.00005 0.00000 -0.00086 0.00058 0.00000 + 60 4PY -0.00015 0.00000 0.00020 0.00013 0.00000 + 61 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 62 5PX 0.00023 0.00000 -0.00067 0.00017 0.00000 + 63 5PY -0.00033 0.00000 0.00146 -0.00049 0.00000 + 64 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003 + 65 5 H 1S 0.00155 0.00432 -0.00457 0.00196 -0.00414 + 66 2S 0.00190 0.00324 -0.00759 0.00314 -0.00320 + 67 3S 0.00008 0.00011 0.00000 -0.00010 -0.00014 + 68 4PX 0.00011 -0.00016 -0.00066 0.00026 0.00016 + 69 4PY 0.00003 -0.00015 0.00021 -0.00018 0.00015 + 70 4PZ -0.00005 -0.00013 0.00010 -0.00009 0.00014 + 71 5PX -0.00023 -0.00008 0.00133 -0.00072 0.00009 + 72 5PY -0.00012 -0.00032 0.00025 -0.00017 0.00041 + 73 5PZ -0.00014 -0.00045 0.00067 -0.00031 0.00048 + 74 6 H 1S 0.00155 -0.00432 -0.00457 0.00196 0.00414 + 75 2S 0.00190 -0.00324 -0.00759 0.00314 0.00320 + 76 3S 0.00008 -0.00011 0.00000 -0.00010 0.00014 + 77 4PX 0.00011 0.00016 -0.00066 0.00026 -0.00016 + 78 4PY 0.00003 0.00015 0.00021 -0.00018 -0.00015 + 79 4PZ 0.00005 -0.00013 -0.00010 0.00009 0.00014 + 80 5PX -0.00023 0.00008 0.00133 -0.00072 -0.00009 + 81 5PY -0.00012 0.00032 0.00025 -0.00017 -0.00041 + 82 5PZ 0.00014 -0.00045 -0.00067 0.00031 0.00048 + 56 57 58 59 60 + 56 4 H 1S 0.21465 + 57 2S 0.04067 0.02276 + 58 3S -0.00311 -0.00086 0.00028 + 59 4PX -0.02714 -0.00375 0.00037 0.00367 + 60 4PY 0.00961 0.00256 0.00009 -0.00118 0.00074 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00179 -0.00119 -0.00007 -0.00023 -0.00009 + 63 5PY 0.00347 0.00365 -0.00015 -0.00025 0.00029 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180 + 66 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109 + 67 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007 + 68 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001 + 69 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008 + 70 4PZ 0.00010 0.00038 -0.00002 0.00003 0.00007 + 71 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014 + 72 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013 + 73 5PZ 0.00228 0.00156 -0.00011 -0.00022 0.00014 + 74 6 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180 + 75 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109 + 76 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007 + 77 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001 + 78 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008 + 79 4PZ -0.00010 -0.00038 0.00002 -0.00003 -0.00007 + 80 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014 + 81 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013 + 82 5PZ -0.00228 -0.00156 0.00011 0.00022 -0.00014 + 61 62 63 64 65 + 61 4PZ 0.00069 + 62 5PX 0.00000 0.00040 + 63 5PY 0.00000 -0.00031 0.00081 + 64 5PZ 0.00034 0.00000 0.00000 0.00017 + 65 5 H 1S -0.00208 -0.00023 -0.00514 -0.00108 0.19696 + 66 2S -0.00086 0.00149 -0.00470 -0.00046 0.12854 + 67 3S 0.00024 0.00014 -0.00010 0.00012 0.00292 + 68 4PX 0.00001 0.00020 -0.00018 0.00001 -0.00559 + 69 4PY 0.00005 0.00013 0.00010 0.00003 -0.00598 + 70 4PZ 0.00001 0.00014 0.00031 0.00000 -0.01073 + 71 5PX -0.00003 -0.00016 0.00065 -0.00001 -0.00880 + 72 5PY -0.00055 -0.00014 0.00023 -0.00027 -0.01138 + 73 5PZ -0.00017 -0.00003 0.00045 -0.00008 -0.01621 + 74 6 H 1S 0.00208 -0.00023 -0.00514 0.00108 -0.02377 + 75 2S 0.00086 0.00149 -0.00470 0.00046 -0.03445 + 76 3S -0.00024 0.00014 -0.00010 -0.00012 -0.00157 + 77 4PX -0.00001 0.00020 -0.00018 -0.00001 0.00217 + 78 4PY -0.00005 0.00013 0.00010 -0.00003 0.00169 + 79 4PZ 0.00001 -0.00014 -0.00031 0.00000 0.00414 + 80 5PX 0.00003 -0.00016 0.00065 0.00001 -0.00489 + 81 5PY 0.00055 -0.00014 0.00023 0.00027 0.00257 + 82 5PZ -0.00017 0.00003 -0.00045 -0.00008 -0.00525 + 66 67 68 69 70 + 66 2S 0.09552 + 67 3S 0.00263 0.00026 + 68 4PX -0.00264 -0.00009 0.00035 + 69 4PY -0.00383 -0.00002 0.00019 0.00028 + 70 4PZ -0.00598 -0.00011 0.00034 0.00033 0.00079 + 71 5PX -0.00674 -0.00010 0.00001 0.00031 0.00060 + 72 5PY -0.00873 -0.00054 0.00037 0.00032 0.00063 + 73 5PZ -0.01177 -0.00040 0.00044 0.00055 0.00080 + 74 6 H 1S -0.03445 -0.00157 0.00217 0.00169 -0.00414 + 75 2S -0.02622 -0.00127 0.00322 0.00186 -0.00099 + 76 3S -0.00127 -0.00008 0.00012 0.00015 0.00007 + 77 4PX 0.00322 0.00012 0.00006 -0.00008 0.00010 + 78 4PY 0.00186 0.00015 -0.00008 0.00001 0.00010 + 79 4PZ 0.00099 -0.00007 -0.00010 -0.00010 -0.00058 + 80 5PX -0.00371 0.00004 -0.00014 0.00017 0.00047 + 81 5PY 0.00298 0.00034 -0.00025 -0.00020 0.00010 + 82 5PZ -0.00485 -0.00036 0.00038 0.00022 -0.00009 + 71 72 73 74 75 + 71 5PX 0.00100 + 72 5PY 0.00068 0.00160 + 73 5PZ 0.00076 0.00132 0.00166 + 74 6 H 1S -0.00489 0.00257 0.00525 0.19696 + 75 2S -0.00371 0.00298 0.00485 0.12854 0.09552 + 76 3S 0.00004 0.00034 0.00036 0.00292 0.00263 + 77 4PX -0.00014 -0.00025 -0.00038 -0.00559 -0.00264 + 78 4PY 0.00017 -0.00020 -0.00022 -0.00598 -0.00383 + 79 4PZ -0.00047 -0.00010 -0.00009 0.01073 0.00598 + 80 5PX 0.00092 0.00030 0.00030 -0.00880 -0.00674 + 81 5PY 0.00030 -0.00071 -0.00082 -0.01138 -0.00873 + 82 5PZ -0.00030 0.00082 0.00086 0.01621 0.01177 + 76 77 78 79 80 + 76 3S 0.00026 + 77 4PX -0.00009 0.00035 + 78 4PY -0.00002 0.00019 0.00028 + 79 4PZ 0.00011 -0.00034 -0.00033 0.00079 + 80 5PX -0.00010 0.00001 0.00031 -0.00060 0.00100 + 81 5PY -0.00054 0.00037 0.00032 -0.00063 0.00068 + 82 5PZ 0.00040 -0.00044 -0.00055 0.00080 -0.00076 + 81 82 + 81 5PY 0.00160 + 82 5PZ -0.00132 0.00166 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02916 + 2 2S -0.05018 0.14651 + 3 3S -0.04247 0.03931 0.01888 + 4 4S -0.00815 0.00227 0.00099 0.00152 + 5 5PX 0.00053 -0.00249 0.00319 -0.01521 0.19764 + 6 5PY -0.00767 0.01417 0.00372 0.00293 0.00156 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.00103 0.00242 0.00069 -0.00375 0.04427 + 9 6PY -0.01150 0.01478 -0.00121 0.00155 -0.01611 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00150 0.00302 0.00140 -0.00017 0.00145 + 12 7PY -0.00043 -0.00050 -0.00044 -0.00048 0.00313 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00048 -0.00120 0.00042 -0.00046 0.00886 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00037 -0.00102 -0.00003 0.00106 -0.00772 + 18 8D-2 0.00009 -0.00018 0.00106 -0.00089 0.00836 + 19 9D 0 -0.00048 0.00064 -0.00039 0.00130 -0.02171 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00307 0.00442 0.00034 -0.00088 0.00925 + 23 9D-2 -0.00090 0.00101 0.00041 0.00019 -0.00007 + 24 2 O 1S 0.00279 -0.00342 0.01990 0.00448 -0.00129 + 25 2S -0.00256 0.00156 -0.03241 -0.00621 0.00308 + 26 3S -0.00481 0.00356 -0.03021 -0.00830 0.00556 + 27 4S 0.00633 -0.01291 -0.00622 -0.00525 0.04135 + 28 5PX -0.00146 0.00122 -0.01760 0.00570 -0.00336 + 29 5PY -0.03095 0.06595 0.02962 -0.00073 0.00486 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX -0.00149 0.00344 -0.00310 0.00356 -0.00013 + 32 6PY -0.02611 0.04999 0.01641 -0.00001 -0.00081 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00179 -0.00316 -0.00279 0.00069 -0.00473 + 35 7PY -0.00207 0.00284 0.00170 -0.00098 0.01089 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00095 -0.00184 0.00015 -0.00008 0.00037 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00186 -0.00397 -0.00214 0.00023 -0.00060 + 41 8D-2 -0.00052 0.00120 0.00085 -0.00025 0.00363 + 42 9D 0 0.00224 -0.00389 -0.00223 -0.00019 0.00143 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00378 -0.00539 0.00060 -0.00003 0.00078 + 46 9D-2 -0.00166 0.00255 -0.00040 -0.00033 0.00725 + 47 3 H 1S -0.03555 0.07641 0.01633 0.01553 -0.17205 + 48 2S -0.00169 0.02182 -0.00083 0.01260 -0.14804 + 49 3S -0.00086 0.00338 0.00103 0.00016 -0.00115 + 50 4PX -0.00485 0.00983 0.00247 0.00083 -0.00807 + 51 4PY 0.00112 -0.00218 -0.00035 -0.00035 0.00462 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00127 0.00743 0.00042 0.00209 -0.02434 + 54 5PY -0.00061 -0.00100 0.00099 -0.00078 0.01082 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00476 -0.01420 -0.03492 0.00334 -0.01449 + 57 2S -0.00856 0.01456 0.00096 0.00472 -0.04211 + 58 3S -0.00075 0.00064 0.00058 -0.00038 0.00373 + 59 4PX -0.00069 0.00205 0.00528 -0.00007 0.00012 + 60 4PY -0.00018 0.00067 -0.00122 0.00009 -0.00045 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00342 -0.00575 -0.00152 -0.00032 0.00432 + 63 5PY -0.00072 0.00104 -0.00007 0.00098 -0.01161 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026 + 66 2S 0.00039 0.01638 0.00648 -0.00506 0.07507 + 67 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081 + 68 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284 + 69 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244 + 70 4PZ 0.00411 -0.00822 -0.00222 0.00022 -0.00525 + 71 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269 + 72 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519 + 73 5PZ -0.00027 -0.00392 -0.00134 0.00050 -0.00713 + 74 6 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026 + 75 2S 0.00039 0.01638 0.00648 -0.00506 0.07507 + 76 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081 + 77 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284 + 78 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244 + 79 4PZ -0.00411 0.00822 0.00222 -0.00022 0.00525 + 80 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269 + 81 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519 + 82 5PZ 0.00027 0.00392 0.00134 -0.00050 0.00713 + 6 7 8 9 10 + 6 5PY 0.14143 + 7 5PZ 0.00000 0.19210 + 8 6PX 0.00550 0.00000 0.01130 + 9 6PY 0.03596 0.00000 -0.00077 0.01534 + 10 6PZ 0.00000 0.04729 0.00000 0.00000 0.01662 + 11 7PX 0.00001 0.00000 0.00063 -0.00002 0.00000 + 12 7PY -0.00293 0.00000 0.00101 -0.00048 0.00000 + 13 7PZ 0.00000 0.00382 0.00000 0.00000 0.00314 + 14 8D 0 0.01079 0.00000 0.00232 0.00149 0.00000 + 15 8D+1 0.00000 0.01043 0.00000 0.00000 0.00293 + 16 8D-1 0.00000 0.00915 0.00000 0.00000 0.00474 + 17 8D+2 0.01718 0.00000 -0.00144 0.00435 0.00000 + 18 8D-2 0.00137 0.00000 0.00262 -0.00040 0.00000 + 19 9D 0 -0.00523 0.00000 -0.00439 0.00112 0.00000 + 20 9D+1 0.00000 -0.01349 0.00000 0.00000 -0.00234 + 21 9D-1 0.00000 0.00815 0.00000 0.00000 0.00107 + 22 9D+2 -0.01026 0.00000 0.00180 -0.00231 0.00000 + 23 9D-2 -0.00014 0.00000 -0.00043 -0.00034 0.00000 + 24 2 O 1S 0.01753 0.00000 -0.00444 -0.01449 0.00000 + 25 2S -0.03613 0.00000 0.01106 0.01897 0.00000 + 26 3S -0.03755 0.00000 0.01618 0.02112 0.00000 + 27 4S 0.00240 0.00000 0.01369 0.00167 0.00000 + 28 5PX -0.00608 0.00000 -0.01513 -0.00112 0.00000 + 29 5PY -0.16295 0.00000 -0.00802 -0.04579 0.00000 + 30 5PZ 0.00000 -0.00083 0.00000 0.00000 -0.04484 + 31 6PX -0.01105 0.00000 -0.00960 -0.00695 0.00000 + 32 6PY -0.10819 0.00000 -0.00649 -0.02693 0.00000 + 33 6PZ 0.00000 -0.00485 0.00000 0.00000 -0.03472 + 34 7PX 0.00027 0.00000 -0.00207 0.00058 0.00000 + 35 7PY -0.01310 0.00000 0.00186 -0.00445 0.00000 + 36 7PZ 0.00000 -0.01407 0.00000 0.00000 -0.00975 + 37 8D 0 0.00234 0.00000 0.00034 0.00018 0.00000 + 38 8D+1 0.00000 -0.00004 0.00000 0.00000 -0.00077 + 39 8D-1 0.00000 0.00304 0.00000 0.00000 0.00026 + 40 8D+2 0.00543 0.00000 -0.00036 0.00145 0.00000 + 41 8D-2 -0.00335 0.00000 0.00054 -0.00144 0.00000 + 42 9D 0 0.00252 0.00000 0.00048 0.00101 0.00000 + 43 9D+1 0.00000 0.00209 0.00000 0.00000 -0.00051 + 44 9D-1 0.00000 0.00618 0.00000 0.00000 0.00025 + 45 9D+2 0.00189 0.00000 0.00007 -0.00131 0.00000 + 46 9D-2 -0.00360 0.00000 0.00086 -0.00106 0.00000 + 47 3 H 1S 0.04103 0.00000 -0.03697 0.02994 0.00000 + 48 2S 0.03169 0.00000 -0.03264 0.02308 0.00000 + 49 3S -0.00038 0.00000 -0.00031 0.00009 0.00000 + 50 4PX 0.00363 0.00000 -0.00152 0.00234 0.00000 + 51 4PY 0.00208 0.00000 0.00110 -0.00010 0.00000 + 52 4PZ 0.00000 0.00576 0.00000 0.00000 0.00143 + 53 5PX 0.00602 0.00000 -0.00519 0.00462 0.00000 + 54 5PY -0.00572 0.00000 0.00182 -0.00327 0.00000 + 55 5PZ 0.00000 -0.00576 0.00000 0.00000 -0.00118 + 56 4 H 1S 0.02805 0.00000 -0.00818 0.02101 0.00000 + 57 2S -0.00166 0.00000 -0.01251 0.00307 0.00000 + 58 3S -0.00511 0.00000 0.00068 -0.00170 0.00000 + 59 4PX -0.00313 0.00000 0.00020 -0.00323 0.00000 + 60 4PY -0.00483 0.00000 -0.00067 -0.00059 0.00000 + 61 4PZ 0.00000 -0.00100 0.00000 0.00000 -0.00209 + 62 5PX 0.00259 0.00000 0.00086 -0.00023 0.00000 + 63 5PY -0.00218 0.00000 -0.00295 0.00037 0.00000 + 64 5PZ 0.00000 -0.00055 0.00000 0.00000 -0.00106 + 65 5 H 1S 0.05358 0.14390 0.02169 0.01263 0.03901 + 66 2S 0.02580 0.10802 0.01793 0.00087 0.02740 + 67 3S 0.00306 0.00367 0.00027 0.00070 0.00020 + 68 4PX -0.00203 -0.00522 0.00049 -0.00116 -0.00125 + 69 4PY 0.00171 -0.00504 -0.00058 0.00029 -0.00132 + 70 4PZ -0.00402 -0.00444 -0.00148 -0.00128 -0.00105 + 71 5PX -0.00044 -0.00273 -0.00268 0.00080 -0.00056 + 72 5PY -0.00413 -0.01089 -0.00098 -0.00068 -0.00104 + 73 5PZ -0.00191 -0.01497 -0.00180 -0.00011 -0.00301 + 74 6 H 1S 0.05358 -0.14390 0.02169 0.01263 -0.03901 + 75 2S 0.02580 -0.10802 0.01793 0.00087 -0.02740 + 76 3S 0.00306 -0.00367 0.00027 0.00070 -0.00020 + 77 4PX -0.00203 0.00522 0.00049 -0.00116 0.00125 + 78 4PY 0.00171 0.00504 -0.00058 0.00029 0.00132 + 79 4PZ 0.00402 -0.00444 0.00148 0.00128 -0.00105 + 80 5PX -0.00044 0.00273 -0.00268 0.00080 0.00056 + 81 5PY -0.00413 0.01089 -0.00098 -0.00068 0.00104 + 82 5PZ 0.00191 -0.01497 0.00180 0.00011 -0.00301 + 11 12 13 14 15 + 11 7PX 0.00021 + 12 7PY 0.00010 0.00027 + 13 7PZ 0.00000 0.00000 0.00105 + 14 8D 0 0.00008 -0.00010 0.00000 0.00129 + 15 8D+1 0.00000 0.00000 0.00037 0.00000 0.00059 + 16 8D-1 0.00000 0.00000 0.00128 0.00000 0.00068 + 17 8D+2 -0.00016 -0.00059 0.00000 0.00103 0.00000 + 18 8D-2 0.00037 0.00034 0.00000 0.00059 0.00000 + 19 9D 0 0.00004 -0.00001 0.00000 -0.00136 0.00000 + 20 9D+1 0.00000 0.00000 0.00017 0.00000 -0.00066 + 21 9D-1 0.00000 0.00000 -0.00025 0.00000 0.00037 + 22 9D+2 0.00007 0.00037 0.00000 -0.00054 0.00000 + 23 9D-2 -0.00009 -0.00015 0.00000 -0.00004 0.00000 + 24 2 O 1S 0.00033 -0.00344 0.00000 0.00244 0.00000 + 25 2S 0.00005 0.00528 0.00000 -0.00497 0.00000 + 26 3S 0.00166 0.00698 0.00000 -0.00467 0.00000 + 27 4S 0.00103 0.00229 0.00000 0.00210 0.00000 + 28 5PX -0.00613 -0.00475 0.00000 -0.00272 0.00000 + 29 5PY 0.00161 0.00164 0.00000 -0.01261 0.00000 + 30 5PZ 0.00000 0.00000 -0.01973 0.00000 -0.00328 + 31 6PX -0.00309 -0.00301 0.00000 -0.00163 0.00000 + 32 6PY 0.00054 0.00095 0.00000 -0.00907 0.00000 + 33 6PZ 0.00000 0.00000 -0.01490 0.00000 -0.00270 + 34 7PX -0.00059 -0.00040 0.00000 -0.00033 0.00000 + 35 7PY 0.00019 0.00037 0.00000 -0.00053 0.00000 + 36 7PZ 0.00000 0.00000 -0.00306 0.00000 -0.00122 + 37 8D 0 0.00009 0.00003 0.00000 0.00029 0.00000 + 38 8D+1 0.00000 0.00000 -0.00034 0.00000 -0.00006 + 39 8D-1 0.00000 0.00000 -0.00016 0.00000 0.00013 + 40 8D+2 -0.00031 -0.00023 0.00000 0.00035 0.00000 + 41 8D-2 0.00006 0.00006 0.00000 -0.00009 0.00000 + 42 9D 0 -0.00016 0.00004 0.00000 0.00022 0.00000 + 43 9D+1 0.00000 0.00000 -0.00041 0.00000 0.00004 + 44 9D-1 0.00000 0.00000 -0.00044 0.00000 0.00024 + 45 9D+2 0.00009 -0.00008 0.00000 0.00043 0.00000 + 46 9D-2 -0.00022 -0.00004 0.00000 -0.00013 0.00000 + 47 3 H 1S -0.00025 -0.00408 0.00000 -0.00569 0.00000 + 48 2S -0.00141 -0.00335 0.00000 -0.00474 0.00000 + 49 3S 0.00005 -0.00005 0.00000 -0.00012 0.00000 + 50 4PX 0.00013 -0.00022 0.00000 -0.00023 0.00000 + 51 4PY 0.00001 0.00004 0.00000 0.00041 0.00000 + 52 4PZ 0.00000 0.00000 0.00012 0.00000 0.00031 + 53 5PX -0.00018 -0.00054 0.00000 -0.00081 0.00000 + 54 5PY 0.00007 0.00014 0.00000 0.00012 0.00000 + 55 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00030 + 56 4 H 1S -0.00545 -0.00245 0.00000 -0.00107 0.00000 + 57 2S -0.00123 -0.00179 0.00000 -0.00253 0.00000 + 58 3S 0.00009 0.00017 0.00000 -0.00021 0.00000 + 59 4PX 0.00063 0.00010 0.00000 0.00014 0.00000 + 60 4PY -0.00025 -0.00004 0.00000 -0.00054 0.00000 + 61 4PZ 0.00000 0.00000 -0.00083 0.00000 -0.00019 + 62 5PX -0.00012 -0.00001 0.00000 0.00047 0.00000 + 63 5PY -0.00016 -0.00024 0.00000 -0.00072 0.00000 + 64 5PZ 0.00000 0.00000 -0.00042 0.00000 -0.00010 + 65 5 H 1S 0.00225 0.00030 0.00444 0.00661 0.00807 + 66 2S 0.00093 0.00061 0.00250 0.00512 0.00592 + 67 3S -0.00005 -0.00005 -0.00024 0.00028 0.00015 + 68 4PX -0.00005 0.00009 -0.00009 0.00005 -0.00028 + 69 4PY -0.00010 -0.00009 -0.00013 0.00008 -0.00028 + 70 4PZ -0.00020 0.00000 -0.00007 -0.00041 -0.00024 + 71 5PX -0.00009 -0.00011 0.00000 -0.00052 -0.00014 + 72 5PY 0.00006 0.00013 0.00051 -0.00047 -0.00047 + 73 5PZ -0.00018 -0.00009 0.00000 -0.00042 -0.00076 + 74 6 H 1S 0.00225 0.00030 -0.00444 0.00661 -0.00807 + 75 2S 0.00093 0.00061 -0.00250 0.00512 -0.00592 + 76 3S -0.00005 -0.00005 0.00024 0.00028 -0.00015 + 77 4PX -0.00005 0.00009 0.00009 0.00005 0.00028 + 78 4PY -0.00010 -0.00009 0.00013 0.00008 0.00028 + 79 4PZ 0.00020 0.00000 -0.00007 0.00041 -0.00024 + 80 5PX -0.00009 -0.00011 0.00000 -0.00052 0.00014 + 81 5PY 0.00006 0.00013 -0.00051 -0.00047 0.00047 + 82 5PZ 0.00018 0.00009 0.00000 0.00042 -0.00076 + 16 17 18 19 20 + 16 8D-1 0.00168 + 17 8D+2 0.00000 0.00254 + 18 8D-2 0.00000 -0.00030 0.00110 + 19 9D 0 0.00000 0.00006 -0.00051 0.00295 + 20 9D+1 -0.00015 0.00000 0.00000 0.00000 0.00114 + 21 9D-1 -0.00008 0.00000 0.00000 0.00000 -0.00076 + 22 9D+2 0.00000 -0.00177 0.00006 -0.00066 0.00000 + 23 9D-2 0.00000 0.00007 -0.00030 -0.00023 0.00000 + 24 2 O 1S 0.00000 0.00396 -0.00066 -0.00381 0.00000 + 25 2S 0.00000 -0.00834 0.00157 0.00633 0.00000 + 26 3S 0.00000 -0.00966 0.00552 0.00896 0.00000 + 27 4S 0.00000 -0.00228 0.00452 -0.00213 0.00000 + 28 5PX 0.00000 0.00209 -0.01479 -0.00868 0.00000 + 29 5PY 0.00000 -0.02027 -0.00249 0.00360 0.00000 + 30 5PZ -0.02236 0.00000 0.00000 0.00000 -0.00879 + 31 6PX 0.00000 0.00058 -0.00800 -0.00525 0.00000 + 32 6PY 0.00000 -0.01348 -0.00315 0.00243 0.00000 + 33 6PZ -0.01699 0.00000 0.00000 0.00000 -0.00631 + 34 7PX 0.00000 0.00045 -0.00131 -0.00017 0.00000 + 35 7PY 0.00000 -0.00206 0.00034 -0.00077 0.00000 + 36 7PZ -0.00381 0.00000 0.00000 0.00000 -0.00026 + 37 8D 0 0.00000 0.00028 0.00034 0.00002 0.00000 + 38 8D+1 -0.00038 0.00000 0.00000 0.00000 -0.00015 + 39 8D-1 -0.00010 0.00000 0.00000 0.00000 -0.00031 + 40 8D+2 0.00000 0.00082 -0.00045 -0.00041 0.00000 + 41 8D-2 0.00000 -0.00053 0.00008 -0.00035 0.00000 + 42 9D 0 0.00000 0.00026 -0.00005 -0.00024 0.00000 + 43 9D+1 -0.00041 0.00000 0.00000 0.00000 -0.00035 + 44 9D-1 -0.00034 0.00000 0.00000 0.00000 -0.00069 + 45 9D+2 0.00000 0.00039 0.00044 -0.00014 0.00000 + 46 9D-2 0.00000 -0.00067 -0.00052 -0.00111 0.00000 + 47 3 H 1S 0.00000 0.01075 -0.00809 0.01707 0.00000 + 48 2S 0.00000 0.00957 -0.00748 0.01444 0.00000 + 49 3S 0.00000 -0.00004 -0.00010 0.00011 0.00000 + 50 4PX 0.00000 0.00058 -0.00034 0.00080 0.00000 + 51 4PY 0.00000 0.00011 0.00027 -0.00057 0.00000 + 52 4PZ 0.00028 0.00000 0.00000 0.00000 -0.00040 + 53 5PX 0.00000 0.00157 -0.00126 0.00240 0.00000 + 54 5PY 0.00000 -0.00100 0.00033 -0.00117 0.00000 + 55 5PZ -0.00015 0.00000 0.00000 0.00000 0.00045 + 56 4 H 1S 0.00000 0.00469 -0.01118 -0.00432 0.00000 + 57 2S 0.00000 0.00189 -0.00478 0.00271 0.00000 + 58 3S 0.00000 -0.00079 0.00018 -0.00020 0.00000 + 59 4PX 0.00000 -0.00034 0.00116 0.00048 0.00000 + 60 4PY 0.00000 -0.00054 -0.00067 -0.00008 0.00000 + 61 4PZ -0.00097 0.00000 0.00000 0.00000 -0.00029 + 62 5PX 0.00000 0.00028 0.00014 -0.00066 0.00000 + 63 5PY 0.00000 0.00024 -0.00076 0.00118 0.00000 + 64 5PZ -0.00049 0.00000 0.00000 0.00000 -0.00014 + 65 5 H 1S 0.00864 0.00182 0.00428 -0.00992 -0.00940 + 66 2S 0.00555 -0.00011 0.00352 -0.00905 -0.00743 + 67 3S -0.00018 0.00037 0.00003 -0.00021 -0.00040 + 68 4PX -0.00023 -0.00027 0.00014 -0.00026 0.00037 + 69 4PY -0.00028 0.00039 -0.00010 0.00016 0.00034 + 70 4PZ -0.00019 -0.00012 -0.00024 0.00066 0.00032 + 71 5PX -0.00007 0.00047 -0.00034 0.00153 0.00021 + 72 5PY 0.00030 -0.00033 0.00008 0.00093 0.00109 + 73 5PZ -0.00037 0.00014 -0.00041 0.00077 0.00119 + 74 6 H 1S -0.00864 0.00182 0.00428 -0.00992 0.00940 + 75 2S -0.00555 -0.00011 0.00352 -0.00905 0.00743 + 76 3S 0.00018 0.00037 0.00003 -0.00021 0.00040 + 77 4PX 0.00023 -0.00027 0.00014 -0.00026 -0.00037 + 78 4PY 0.00028 0.00039 -0.00010 0.00016 -0.00034 + 79 4PZ -0.00019 0.00012 0.00024 -0.00066 0.00032 + 80 5PX 0.00007 0.00047 -0.00034 0.00153 -0.00021 + 81 5PY -0.00030 -0.00033 0.00008 0.00093 -0.00109 + 82 5PZ -0.00037 -0.00014 0.00041 -0.00077 0.00119 + 21 22 23 24 25 + 21 9D-1 0.00052 + 22 9D+2 0.00000 0.00158 + 23 9D-2 0.00000 0.00007 0.00017 + 24 2 O 1S 0.00000 -0.00491 0.00151 1.04314 + 25 2S 0.00000 0.00697 -0.00353 -0.08571 0.21673 + 26 3S 0.00000 0.00655 -0.00533 -0.12547 0.24484 + 27 4S 0.00000 0.00137 -0.00178 -0.02629 0.04633 + 28 5PX 0.00000 0.00469 0.00598 0.01788 -0.03904 + 29 5PY 0.00000 0.01402 0.00222 0.01252 -0.03066 + 30 5PZ 0.00832 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00260 0.00373 0.02217 -0.05129 + 32 6PY 0.00000 0.01018 0.00179 -0.00329 -0.00508 + 33 6PZ 0.00607 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00002 0.00040 0.00006 -0.00079 + 35 7PY 0.00000 0.00155 0.00009 -0.00079 -0.00010 + 36 7PZ 0.00058 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00036 -0.00012 0.00078 -0.00148 + 38 8D+1 0.00014 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00022 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00040 0.00012 0.00033 -0.00034 + 41 8D-2 0.00000 0.00043 0.00007 0.00085 -0.00201 + 42 9D 0 0.00000 -0.00010 -0.00006 -0.00162 0.00461 + 43 9D+1 0.00028 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00050 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00064 -0.00007 0.00497 -0.00889 + 46 9D-2 0.00000 0.00099 0.00032 -0.00048 0.00060 + 47 3 H 1S 0.00000 -0.00815 0.00099 0.00593 -0.01574 + 48 2S 0.00000 -0.00803 0.00060 0.00284 -0.00411 + 49 3S 0.00000 0.00009 0.00006 0.00074 -0.00106 + 50 4PX 0.00000 -0.00028 0.00007 0.00004 -0.00060 + 51 4PY 0.00000 -0.00005 -0.00003 0.00062 -0.00089 + 52 4PZ 0.00024 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 -0.00117 0.00010 -0.00068 0.00157 + 54 5PY 0.00000 0.00080 0.00012 0.00253 -0.00495 + 55 5PZ -0.00029 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00207 0.00287 -0.02984 0.06183 + 57 2S 0.00000 -0.00062 0.00144 0.00862 -0.01598 + 58 3S 0.00000 0.00055 0.00000 -0.00048 0.00034 + 59 4PX 0.00000 -0.00045 -0.00020 0.00737 -0.01446 + 60 4PY 0.00000 0.00064 0.00021 -0.00175 0.00331 + 61 4PZ 0.00030 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 -0.00020 -0.00001 -0.00002 -0.00157 + 63 5PY 0.00000 -0.00029 0.00013 0.00056 -0.00125 + 64 5PZ 0.00015 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00543 0.00250 0.00019 0.00176 -0.00601 + 66 2S 0.00443 0.00210 0.00005 0.00402 -0.00811 + 67 3S 0.00029 -0.00022 -0.00001 0.00004 -0.00012 + 68 4PX -0.00023 0.00009 -0.00004 0.00014 -0.00004 + 69 4PY -0.00020 -0.00039 -0.00001 0.00081 -0.00112 + 70 4PZ -0.00020 -0.00028 -0.00005 0.00020 0.00003 + 71 5PX -0.00014 -0.00074 -0.00011 -0.00051 0.00118 + 72 5PY -0.00077 -0.00011 -0.00016 -0.00079 0.00254 + 73 5PZ -0.00076 -0.00030 0.00001 -0.00007 0.00040 + 74 6 H 1S -0.00543 0.00250 0.00019 0.00176 -0.00601 + 75 2S -0.00443 0.00210 0.00005 0.00402 -0.00811 + 76 3S -0.00029 -0.00022 -0.00001 0.00004 -0.00012 + 77 4PX 0.00023 0.00009 -0.00004 0.00014 -0.00004 + 78 4PY 0.00020 -0.00039 -0.00001 0.00081 -0.00112 + 79 4PZ -0.00020 0.00028 0.00005 -0.00020 -0.00003 + 80 5PX 0.00014 -0.00074 -0.00011 -0.00051 0.00118 + 81 5PY 0.00077 -0.00011 -0.00016 -0.00079 0.00254 + 82 5PZ -0.00076 0.00030 -0.00001 0.00007 -0.00040 + 26 27 28 29 30 + 26 3S 0.29574 + 27 4S 0.06485 0.02794 + 28 5PX -0.11615 -0.05635 0.29031 + 29 5PY -0.04005 -0.02697 0.03113 0.26260 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.40064 + 31 6PX -0.09576 -0.03692 0.15811 0.03947 0.00000 + 32 6PY -0.01641 -0.02056 0.04661 0.17306 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.30092 + 34 7PX -0.00657 -0.00444 0.02221 -0.00148 0.00000 + 35 7PY -0.00004 0.00100 0.00032 0.01928 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.05647 + 37 8D 0 -0.00012 0.00109 -0.00598 -0.00375 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00681 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00438 + 40 8D+2 -0.00279 -0.00098 0.00925 -0.00901 0.00000 + 41 8D-2 -0.00238 -0.00015 0.00097 0.00598 0.00000 + 42 9D 0 0.00430 0.00129 0.00252 -0.00705 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00916 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01140 + 45 9D+2 -0.00785 0.00028 -0.00747 -0.00261 0.00000 + 46 9D-2 -0.00323 -0.00147 0.01568 0.00677 0.00000 + 47 3 H 1S -0.02329 -0.04601 0.02406 -0.01087 0.00000 + 48 2S -0.01306 -0.03559 0.03075 -0.03339 0.00000 + 49 3S -0.00135 -0.00093 0.00093 0.00281 0.00000 + 50 4PX -0.00068 -0.00248 0.00045 0.00084 0.00000 + 51 4PY -0.00066 0.00130 -0.00124 -0.00347 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 + 53 5PX 0.00018 -0.00582 0.00569 -0.00511 0.00000 + 54 5PY -0.00577 0.00064 0.00180 0.00923 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00215 + 56 4 H 1S 0.01298 -0.02250 0.21188 -0.06128 0.00000 + 57 2S -0.03274 -0.02291 0.06011 0.01616 0.00000 + 58 3S 0.00073 0.00062 -0.00124 0.00705 0.00000 + 59 4PX -0.00985 0.00059 -0.02299 0.00977 0.00000 + 60 4PY 0.00049 -0.00184 0.01225 0.00583 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 + 62 5PX -0.00207 0.00106 0.00131 -0.00593 0.00000 + 63 5PY -0.00276 -0.00369 0.00525 0.00350 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00829 + 65 5 H 1S -0.00167 0.01381 -0.01257 -0.02086 -0.03277 + 66 2S -0.00685 0.01458 -0.00478 -0.01775 -0.00772 + 67 3S -0.00029 0.00037 0.00055 -0.00465 0.00628 + 68 4PX 0.00007 0.00096 -0.00065 0.00010 -0.00030 + 69 4PY -0.00135 -0.00031 0.00023 -0.00397 0.00072 + 70 4PZ -0.00013 -0.00056 0.00001 0.00018 -0.00040 + 71 5PX 0.00211 -0.00142 -0.00380 -0.00256 -0.00102 + 72 5PY 0.00434 0.00046 -0.00651 0.00261 -0.01466 + 73 5PZ -0.00022 -0.00148 0.00214 -0.00019 -0.00601 + 74 6 H 1S -0.00167 0.01381 -0.01257 -0.02086 0.03277 + 75 2S -0.00685 0.01458 -0.00478 -0.01775 0.00772 + 76 3S -0.00029 0.00037 0.00055 -0.00465 -0.00628 + 77 4PX 0.00007 0.00096 -0.00065 0.00010 0.00030 + 78 4PY -0.00135 -0.00031 0.00023 -0.00397 -0.00072 + 79 4PZ 0.00013 0.00056 -0.00001 -0.00018 -0.00040 + 80 5PX 0.00211 -0.00142 -0.00380 -0.00256 0.00102 + 81 5PY 0.00434 0.00046 -0.00651 0.00261 0.01466 + 82 5PZ 0.00022 0.00148 -0.00214 0.00019 -0.00601 + 31 32 33 34 35 + 31 6PX 0.09179 + 32 6PY 0.03742 0.11847 + 33 6PZ 0.00000 0.00000 0.22612 + 34 7PX 0.01152 0.00119 0.00000 0.00192 + 35 7PY 0.00171 0.01240 0.00000 -0.00044 0.00203 + 36 7PZ 0.00000 0.00000 0.04272 0.00000 0.00000 + 37 8D 0 -0.00316 -0.00326 0.00000 -0.00043 -0.00023 + 38 8D+1 0.00000 0.00000 0.00512 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00323 0.00000 0.00000 + 40 8D+2 0.00420 -0.00507 0.00000 0.00089 -0.00073 + 41 8D-2 0.00124 0.00377 0.00000 -0.00010 0.00062 + 42 9D 0 0.00022 -0.00411 0.00000 0.00035 -0.00039 + 43 9D+1 0.00000 0.00000 0.00683 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00843 0.00000 0.00000 + 45 9D+2 -0.00281 -0.00351 0.00000 -0.00057 -0.00012 + 46 9D-2 0.00860 0.00602 0.00000 0.00097 0.00079 + 47 3 H 1S 0.01127 0.00111 0.00000 0.00430 -0.01132 + 48 2S 0.01243 -0.01490 0.00000 0.00563 -0.01094 + 49 3S 0.00078 0.00200 0.00000 0.00000 0.00009 + 50 4PX 0.00017 0.00117 0.00000 0.00002 -0.00051 + 51 4PY -0.00072 -0.00264 0.00000 -0.00014 0.00000 + 52 4PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 + 53 5PX 0.00205 -0.00176 0.00000 0.00092 -0.00181 + 54 5PY 0.00240 0.00546 0.00000 -0.00022 0.00125 + 55 5PZ 0.00000 0.00000 -0.00149 0.00000 0.00000 + 56 4 H 1S 0.09711 -0.01285 0.00000 0.01838 -0.00590 + 57 2S 0.03399 0.01672 0.00000 0.00511 -0.00165 + 58 3S -0.00013 0.00442 0.00000 -0.00025 0.00075 + 59 4PX -0.00929 0.00278 0.00000 -0.00207 0.00073 + 60 4PY 0.00635 0.00534 0.00000 0.00094 0.00038 + 61 4PZ 0.00000 0.00000 0.01244 0.00000 0.00000 + 62 5PX 0.00055 -0.00418 0.00000 0.00015 -0.00017 + 63 5PY 0.00305 0.00296 0.00000 0.00061 -0.00040 + 64 5PZ 0.00000 0.00000 0.00624 0.00000 0.00000 + 65 5 H 1S -0.00770 -0.01313 -0.02778 -0.00410 0.00153 + 66 2S -0.00238 -0.01329 -0.00817 -0.00232 0.00229 + 67 3S -0.00003 -0.00304 0.00463 0.00009 -0.00030 + 68 4PX -0.00024 -0.00029 -0.00011 -0.00003 0.00023 + 69 4PY -0.00001 -0.00276 0.00065 0.00016 -0.00040 + 70 4PZ 0.00009 -0.00019 -0.00020 0.00027 -0.00014 + 71 5PX -0.00238 -0.00186 -0.00071 0.00009 -0.00079 + 72 5PY -0.00352 0.00121 -0.01077 -0.00035 0.00002 + 73 5PZ 0.00104 0.00008 -0.00419 0.00041 -0.00034 + 74 6 H 1S -0.00770 -0.01313 0.02778 -0.00410 0.00153 + 75 2S -0.00238 -0.01329 0.00817 -0.00232 0.00229 + 76 3S -0.00003 -0.00304 -0.00463 0.00009 -0.00030 + 77 4PX -0.00024 -0.00029 0.00011 -0.00003 0.00023 + 78 4PY -0.00001 -0.00276 -0.00065 0.00016 -0.00040 + 79 4PZ -0.00009 0.00019 -0.00020 -0.00027 0.00014 + 80 5PX -0.00238 -0.00186 0.00071 0.00009 -0.00079 + 81 5PY -0.00352 0.00121 0.01077 -0.00035 0.00002 + 82 5PZ -0.00104 -0.00008 -0.00419 -0.00041 0.00034 + 36 37 38 39 40 + 36 7PZ 0.00897 + 37 8D 0 0.00000 0.00020 + 38 8D+1 0.00096 0.00000 0.00012 + 39 8D-1 0.00040 0.00000 0.00007 0.00010 + 40 8D+2 0.00000 -0.00006 0.00000 0.00000 0.00070 + 41 8D-2 0.00000 -0.00007 0.00000 0.00000 -0.00020 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00038 + 43 9D+1 0.00114 0.00000 0.00016 0.00013 0.00000 + 44 9D-1 0.00116 0.00000 0.00019 0.00022 0.00000 + 45 9D+2 0.00000 0.00034 0.00000 0.00000 -0.00011 + 46 9D-2 0.00000 -0.00042 0.00000 0.00000 0.00028 + 47 3 H 1S 0.00000 -0.00106 0.00000 0.00000 0.00067 + 48 2S 0.00000 -0.00065 0.00000 0.00000 0.00229 + 49 3S 0.00000 -0.00006 0.00000 0.00000 -0.00010 + 50 4PX 0.00000 -0.00010 0.00000 0.00000 -0.00011 + 51 4PY 0.00000 0.00010 0.00000 0.00000 0.00010 + 52 4PZ -0.00044 0.00000 0.00000 0.00009 0.00000 + 53 5PX 0.00000 -0.00018 0.00000 0.00000 0.00034 + 54 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00027 + 55 5PZ 0.00012 0.00000 -0.00004 -0.00012 0.00000 + 56 4 H 1S 0.00000 -0.00442 0.00000 0.00000 0.00993 + 57 2S 0.00000 -0.00143 0.00000 0.00000 0.00148 + 58 3S 0.00000 -0.00006 0.00000 0.00000 -0.00031 + 59 4PX 0.00000 0.00053 0.00000 0.00000 -0.00119 + 60 4PY 0.00000 -0.00037 0.00000 0.00000 0.00022 + 61 4PZ 0.00240 0.00000 0.00028 0.00017 0.00000 + 62 5PX 0.00000 0.00011 0.00000 0.00000 0.00032 + 63 5PY 0.00000 -0.00016 0.00000 0.00000 0.00007 + 64 5PZ 0.00121 0.00000 0.00014 0.00008 0.00000 + 65 5 H 1S -0.01507 0.00020 -0.00058 0.00193 -0.00069 + 66 2S -0.00893 0.00043 -0.00015 0.00163 0.00015 + 67 3S 0.00062 0.00005 0.00011 0.00013 0.00020 + 68 4PX 0.00034 0.00005 0.00000 -0.00009 0.00002 + 69 4PY 0.00047 0.00007 0.00001 -0.00007 0.00019 + 70 4PZ 0.00027 0.00005 -0.00001 -0.00007 0.00010 + 71 5PX 0.00005 0.00009 -0.00002 -0.00005 0.00002 + 72 5PY -0.00127 0.00008 -0.00025 -0.00033 -0.00029 + 73 5PZ 0.00024 -0.00003 -0.00010 -0.00030 0.00014 + 74 6 H 1S 0.01507 0.00020 0.00058 -0.00193 -0.00069 + 75 2S 0.00893 0.00043 0.00015 -0.00163 0.00015 + 76 3S -0.00062 0.00005 -0.00011 -0.00013 0.00020 + 77 4PX -0.00034 0.00005 0.00000 0.00009 0.00002 + 78 4PY -0.00047 0.00007 -0.00001 0.00007 0.00019 + 79 4PZ 0.00027 -0.00005 -0.00001 -0.00007 -0.00010 + 80 5PX -0.00005 0.00009 0.00002 0.00005 0.00002 + 81 5PY 0.00127 0.00008 0.00025 0.00033 -0.00029 + 82 5PZ 0.00024 0.00003 -0.00010 -0.00030 -0.00014 + 41 42 43 44 45 + 41 8D-2 0.00021 + 42 9D 0 -0.00015 0.00036 + 43 9D+1 0.00000 0.00000 0.00023 + 44 9D-1 0.00000 0.00000 0.00033 0.00052 + 45 9D+2 0.00002 -0.00013 0.00000 0.00000 0.00086 + 46 9D-2 0.00028 0.00009 0.00000 0.00000 -0.00061 + 47 3 H 1S -0.00331 -0.00233 0.00000 0.00000 -0.00330 + 48 2S -0.00338 -0.00039 0.00000 0.00000 -0.00198 + 49 3S 0.00004 -0.00014 0.00000 0.00000 -0.00011 + 50 4PX -0.00014 -0.00025 0.00000 0.00000 -0.00036 + 51 4PY 0.00001 0.00011 0.00000 0.00000 0.00018 + 52 4PZ 0.00000 0.00000 0.00006 0.00018 0.00000 + 53 5PX -0.00057 -0.00008 0.00000 0.00000 -0.00058 + 54 5PY 0.00043 -0.00018 0.00000 0.00000 0.00022 + 55 5PZ 0.00000 0.00000 -0.00011 -0.00025 0.00000 + 56 4 H 1S -0.00191 0.00572 0.00000 0.00000 -0.00897 + 57 2S -0.00030 -0.00041 0.00000 0.00000 -0.00186 + 58 3S 0.00022 -0.00015 0.00000 0.00000 -0.00001 + 59 4PX 0.00030 -0.00087 0.00000 0.00000 0.00131 + 60 4PY 0.00010 0.00010 0.00000 0.00000 -0.00058 + 61 4PZ 0.00000 0.00000 0.00037 0.00044 0.00000 + 62 5PX -0.00003 0.00025 0.00000 0.00000 0.00027 + 63 5PY -0.00012 -0.00013 0.00000 0.00000 -0.00020 + 64 5PZ 0.00000 0.00000 0.00018 0.00022 0.00000 + 65 5 H 1S 0.00091 -0.00050 0.00083 0.00371 -0.00154 + 66 2S 0.00098 0.00044 0.00101 0.00327 0.00031 + 67 3S -0.00009 0.00014 0.00018 0.00030 0.00005 + 68 4PX 0.00006 0.00009 -0.00006 -0.00018 0.00019 + 69 4PY -0.00012 0.00011 -0.00004 -0.00014 0.00017 + 70 4PZ -0.00008 0.00010 -0.00006 -0.00015 0.00027 + 71 5PX -0.00029 -0.00001 -0.00005 -0.00012 0.00014 + 72 5PY -0.00005 -0.00009 -0.00045 -0.00077 0.00014 + 73 5PZ -0.00013 0.00005 -0.00030 -0.00065 0.00002 + 74 6 H 1S 0.00091 -0.00050 -0.00083 -0.00371 -0.00154 + 75 2S 0.00098 0.00044 -0.00101 -0.00327 0.00031 + 76 3S -0.00009 0.00014 -0.00018 -0.00030 0.00005 + 77 4PX 0.00006 0.00009 0.00006 0.00018 0.00019 + 78 4PY -0.00012 0.00011 0.00004 0.00014 0.00017 + 79 4PZ 0.00008 -0.00010 -0.00006 -0.00015 -0.00027 + 80 5PX -0.00029 -0.00001 0.00005 0.00012 0.00014 + 81 5PY -0.00005 -0.00009 0.00045 0.00077 0.00014 + 82 5PZ 0.00013 -0.00005 -0.00030 -0.00065 -0.00002 + 46 47 48 49 50 + 46 9D-2 0.00128 + 47 3 H 1S -0.00477 0.19802 + 48 2S -0.00427 0.14886 0.12398 + 49 3S 0.00007 0.00261 0.00120 0.00010 + 50 4PX -0.00018 0.01268 0.00801 0.00026 0.00103 + 51 4PY 0.00001 -0.00461 -0.00338 -0.00009 -0.00029 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00059 0.02656 0.02119 0.00027 0.00158 + 54 5PY 0.00058 -0.01111 -0.00964 -0.00001 -0.00061 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.01066 0.02814 0.04206 -0.00034 0.00056 + 57 2S 0.00191 0.04769 0.03845 0.00080 0.00267 + 58 3S 0.00021 -0.00430 -0.00406 0.00002 -0.00021 + 59 4PX -0.00126 -0.00151 -0.00383 0.00010 0.00002 + 60 4PY 0.00081 0.00039 0.00076 0.00006 -0.00002 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00005 -0.00576 -0.00318 -0.00016 -0.00049 + 63 5PY -0.00009 0.01040 0.00879 0.00012 0.00050 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262 + 66 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147 + 67 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006 + 68 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045 + 69 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009 + 70 4PZ -0.00027 -0.00045 0.00206 -0.00014 -0.00040 + 71 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028 + 72 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004 + 73 5PZ -0.00018 0.00397 0.00468 -0.00004 0.00000 + 74 6 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262 + 75 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147 + 76 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006 + 77 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045 + 78 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009 + 79 4PZ 0.00027 0.00045 -0.00206 0.00014 0.00040 + 80 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028 + 81 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004 + 82 5PZ 0.00018 -0.00397 -0.00468 0.00004 0.00000 + 51 52 53 54 55 + 51 4PY 0.00018 + 52 4PZ 0.00000 0.00017 + 53 5PX -0.00061 0.00000 0.00375 + 54 5PY 0.00018 0.00000 -0.00170 0.00104 + 55 5PZ 0.00000 -0.00017 0.00000 0.00000 0.00018 + 56 4 H 1S -0.00067 0.00000 0.00828 -0.00379 0.00000 + 57 2S -0.00142 0.00000 0.00671 -0.00167 0.00000 + 58 3S 0.00000 0.00000 -0.00068 0.00045 0.00000 + 59 4PX 0.00005 0.00000 -0.00086 0.00058 0.00000 + 60 4PY -0.00015 0.00000 0.00020 0.00013 0.00000 + 61 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 62 5PX 0.00023 0.00000 -0.00067 0.00017 0.00000 + 63 5PY -0.00033 0.00000 0.00146 -0.00049 0.00000 + 64 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003 + 65 5 H 1S 0.00155 0.00432 -0.00457 0.00196 -0.00414 + 66 2S 0.00190 0.00324 -0.00759 0.00314 -0.00320 + 67 3S 0.00008 0.00011 0.00000 -0.00010 -0.00014 + 68 4PX 0.00011 -0.00016 -0.00066 0.00026 0.00016 + 69 4PY 0.00003 -0.00015 0.00021 -0.00018 0.00015 + 70 4PZ -0.00005 -0.00013 0.00010 -0.00009 0.00014 + 71 5PX -0.00023 -0.00008 0.00133 -0.00072 0.00009 + 72 5PY -0.00012 -0.00032 0.00025 -0.00017 0.00041 + 73 5PZ -0.00014 -0.00045 0.00067 -0.00031 0.00048 + 74 6 H 1S 0.00155 -0.00432 -0.00457 0.00196 0.00414 + 75 2S 0.00190 -0.00324 -0.00759 0.00314 0.00320 + 76 3S 0.00008 -0.00011 0.00000 -0.00010 0.00014 + 77 4PX 0.00011 0.00016 -0.00066 0.00026 -0.00016 + 78 4PY 0.00003 0.00015 0.00021 -0.00018 -0.00015 + 79 4PZ 0.00005 -0.00013 -0.00010 0.00009 0.00014 + 80 5PX -0.00023 0.00008 0.00133 -0.00072 -0.00009 + 81 5PY -0.00012 0.00032 0.00025 -0.00017 -0.00041 + 82 5PZ 0.00014 -0.00045 -0.00067 0.00031 0.00048 + 56 57 58 59 60 + 56 4 H 1S 0.21465 + 57 2S 0.04067 0.02276 + 58 3S -0.00311 -0.00086 0.00028 + 59 4PX -0.02714 -0.00375 0.00037 0.00367 + 60 4PY 0.00961 0.00256 0.00009 -0.00118 0.00074 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00179 -0.00119 -0.00007 -0.00023 -0.00009 + 63 5PY 0.00347 0.00365 -0.00015 -0.00025 0.00029 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180 + 66 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109 + 67 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007 + 68 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001 + 69 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008 + 70 4PZ 0.00010 0.00038 -0.00002 0.00003 0.00007 + 71 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014 + 72 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013 + 73 5PZ 0.00228 0.00156 -0.00011 -0.00022 0.00014 + 74 6 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180 + 75 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109 + 76 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007 + 77 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001 + 78 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008 + 79 4PZ -0.00010 -0.00038 0.00002 -0.00003 -0.00007 + 80 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014 + 81 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013 + 82 5PZ -0.00228 -0.00156 0.00011 0.00022 -0.00014 + 61 62 63 64 65 + 61 4PZ 0.00069 + 62 5PX 0.00000 0.00040 + 63 5PY 0.00000 -0.00031 0.00081 + 64 5PZ 0.00034 0.00000 0.00000 0.00017 + 65 5 H 1S -0.00208 -0.00023 -0.00514 -0.00108 0.19696 + 66 2S -0.00086 0.00149 -0.00470 -0.00046 0.12854 + 67 3S 0.00024 0.00014 -0.00010 0.00012 0.00292 + 68 4PX 0.00001 0.00020 -0.00018 0.00001 -0.00559 + 69 4PY 0.00005 0.00013 0.00010 0.00003 -0.00598 + 70 4PZ 0.00001 0.00014 0.00031 0.00000 -0.01073 + 71 5PX -0.00003 -0.00016 0.00065 -0.00001 -0.00880 + 72 5PY -0.00055 -0.00014 0.00023 -0.00027 -0.01138 + 73 5PZ -0.00017 -0.00003 0.00045 -0.00008 -0.01621 + 74 6 H 1S 0.00208 -0.00023 -0.00514 0.00108 -0.02377 + 75 2S 0.00086 0.00149 -0.00470 0.00046 -0.03445 + 76 3S -0.00024 0.00014 -0.00010 -0.00012 -0.00157 + 77 4PX -0.00001 0.00020 -0.00018 -0.00001 0.00217 + 78 4PY -0.00005 0.00013 0.00010 -0.00003 0.00169 + 79 4PZ 0.00001 -0.00014 -0.00031 0.00000 0.00414 + 80 5PX 0.00003 -0.00016 0.00065 0.00001 -0.00489 + 81 5PY 0.00055 -0.00014 0.00023 0.00027 0.00257 + 82 5PZ -0.00017 0.00003 -0.00045 -0.00008 -0.00525 + 66 67 68 69 70 + 66 2S 0.09552 + 67 3S 0.00263 0.00026 + 68 4PX -0.00264 -0.00009 0.00035 + 69 4PY -0.00383 -0.00002 0.00019 0.00028 + 70 4PZ -0.00598 -0.00011 0.00034 0.00033 0.00079 + 71 5PX -0.00674 -0.00010 0.00001 0.00031 0.00060 + 72 5PY -0.00873 -0.00054 0.00037 0.00032 0.00063 + 73 5PZ -0.01177 -0.00040 0.00044 0.00055 0.00080 + 74 6 H 1S -0.03445 -0.00157 0.00217 0.00169 -0.00414 + 75 2S -0.02622 -0.00127 0.00322 0.00186 -0.00099 + 76 3S -0.00127 -0.00008 0.00012 0.00015 0.00007 + 77 4PX 0.00322 0.00012 0.00006 -0.00008 0.00010 + 78 4PY 0.00186 0.00015 -0.00008 0.00001 0.00010 + 79 4PZ 0.00099 -0.00007 -0.00010 -0.00010 -0.00058 + 80 5PX -0.00371 0.00004 -0.00014 0.00017 0.00047 + 81 5PY 0.00298 0.00034 -0.00025 -0.00020 0.00010 + 82 5PZ -0.00485 -0.00036 0.00038 0.00022 -0.00009 + 71 72 73 74 75 + 71 5PX 0.00100 + 72 5PY 0.00068 0.00160 + 73 5PZ 0.00076 0.00132 0.00166 + 74 6 H 1S -0.00489 0.00257 0.00525 0.19696 + 75 2S -0.00371 0.00298 0.00485 0.12854 0.09552 + 76 3S 0.00004 0.00034 0.00036 0.00292 0.00263 + 77 4PX -0.00014 -0.00025 -0.00038 -0.00559 -0.00264 + 78 4PY 0.00017 -0.00020 -0.00022 -0.00598 -0.00383 + 79 4PZ -0.00047 -0.00010 -0.00009 0.01073 0.00598 + 80 5PX 0.00092 0.00030 0.00030 -0.00880 -0.00674 + 81 5PY 0.00030 -0.00071 -0.00082 -0.01138 -0.00873 + 82 5PZ -0.00030 0.00082 0.00086 0.01621 0.01177 + 76 77 78 79 80 + 76 3S 0.00026 + 77 4PX -0.00009 0.00035 + 78 4PY -0.00002 0.00019 0.00028 + 79 4PZ 0.00011 -0.00034 -0.00033 0.00079 + 80 5PX -0.00010 0.00001 0.00031 -0.00060 0.00100 + 81 5PY -0.00054 0.00037 0.00032 -0.00063 0.00068 + 82 5PZ 0.00040 -0.00044 -0.00055 0.00080 -0.00076 + 81 82 + 81 5PY 0.00160 + 82 5PZ -0.00132 0.00166 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05832 + 2 2S -0.02069 0.29301 + 3 3S -0.01526 0.06293 0.03776 + 4 4S -0.00121 0.00193 0.00152 0.00304 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.39528 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04699 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00044 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00006 0.00152 0.00031 0.00000 + 25 2S -0.00001 0.00029 -0.01432 -0.00248 0.00000 + 26 3S -0.00035 0.00180 -0.02655 -0.00699 0.00000 + 27 4S 0.00079 -0.00914 -0.00779 -0.00809 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00029 + 29 5PY -0.00028 0.01584 0.00728 -0.00005 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 32 6PY -0.00562 0.04819 0.01553 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00161 + 35 7PY -0.00035 0.00242 0.00208 -0.00089 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.00001 0.00024 -0.00001 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00003 0.00089 0.00019 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00062 + 42 9D 0 -0.00034 0.00179 0.00054 0.00001 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 -0.00100 0.00430 -0.00025 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00513 + 47 3 H 1S -0.00369 0.05142 0.01495 0.01053 0.12913 + 48 2S -0.00030 0.02059 -0.00122 0.01848 0.05929 + 49 3S -0.00008 0.00190 0.00115 0.00029 0.00008 + 50 4PX -0.00091 0.00755 0.00115 0.00009 0.00579 + 51 4PY -0.00006 0.00051 0.00005 0.00001 0.00163 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00034 0.00818 0.00048 0.00107 -0.00163 + 54 5PY 0.00005 0.00034 -0.00035 0.00012 0.00181 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00001 -0.00102 -0.01061 0.00153 -0.00082 + 57 2S -0.00052 0.00561 0.00075 0.00508 -0.00584 + 58 3S -0.00005 0.00028 0.00051 -0.00057 0.00016 + 59 4PX 0.00000 -0.00009 -0.00065 0.00000 0.00000 + 60 4PY 0.00000 0.00006 -0.00028 0.00001 -0.00004 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX -0.00023 0.00203 0.00076 0.00010 0.00030 + 63 5PY -0.00009 0.00069 -0.00006 0.00060 -0.00320 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00360 0.04930 0.01993 -0.00294 0.02745 + 66 2S 0.00007 0.01538 0.00948 -0.00742 0.01384 + 67 3S 0.00016 -0.00073 -0.00062 -0.00005 0.00002 + 68 4PX -0.00019 0.00161 0.00023 0.00002 0.00054 + 69 4PY -0.00014 0.00107 0.00018 -0.00001 0.00052 + 70 4PZ -0.00064 0.00530 0.00088 -0.00002 0.00235 + 71 5PX -0.00008 0.00174 0.00056 -0.00020 -0.00629 + 72 5PY -0.00001 0.00109 0.00020 -0.00003 0.00053 + 73 5PZ 0.00006 0.00366 0.00130 -0.00022 0.00154 + 74 6 H 1S -0.00360 0.04930 0.01993 -0.00294 0.02745 + 75 2S 0.00007 0.01538 0.00948 -0.00742 0.01384 + 76 3S 0.00016 -0.00073 -0.00062 -0.00005 0.00002 + 77 4PX -0.00019 0.00161 0.00023 0.00002 0.00054 + 78 4PY -0.00014 0.00107 0.00018 -0.00001 0.00052 + 79 4PZ -0.00064 0.00530 0.00088 -0.00002 0.00235 + 80 5PX -0.00008 0.00174 0.00056 -0.00020 -0.00629 + 81 5PY -0.00001 0.00109 0.00020 -0.00003 0.00053 + 82 5PZ 0.00006 0.00366 0.00130 -0.00022 0.00154 + 6 7 8 9 10 + 6 5PY 0.28286 + 7 5PZ 0.00000 0.38420 + 8 6PX 0.00000 0.00000 0.02259 + 9 6PY 0.03817 0.00000 0.00000 0.03069 + 10 6PZ 0.00000 0.05020 0.00000 0.00000 0.03324 + 11 7PX 0.00000 0.00000 0.00076 0.00000 0.00000 + 12 7PY -0.00089 0.00000 0.00000 -0.00058 0.00000 + 13 7PZ 0.00000 0.00116 0.00000 0.00000 0.00376 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S -0.00070 0.00000 0.00000 0.00230 0.00000 + 25 2S 0.01145 0.00000 0.00000 -0.01531 0.00000 + 26 3S 0.02080 0.00000 0.00000 -0.02607 0.00000 + 27 4S -0.00066 0.00000 0.00000 -0.00152 0.00000 + 28 5PX 0.00000 0.00000 -0.00347 0.00000 0.00000 + 29 5PY 0.06138 0.00000 0.00000 0.00959 0.00000 + 30 5PZ 0.00000 -0.00007 0.00000 0.00000 -0.01028 + 31 6PX 0.00000 0.00000 -0.00855 0.00000 0.00000 + 32 6PY 0.07276 0.00000 0.00000 0.00957 0.00000 + 33 6PZ 0.00000 -0.00192 0.00000 0.00000 -0.03092 + 34 7PX 0.00000 0.00000 -0.00243 0.00000 0.00000 + 35 7PY -0.00054 0.00000 0.00000 -0.00170 0.00000 + 36 7PZ 0.00000 -0.00479 0.00000 0.00000 -0.01148 + 37 8D 0 0.00042 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00052 0.00000 0.00000 0.00004 + 40 8D+2 0.00170 0.00000 0.00000 -0.00001 0.00000 + 41 8D-2 0.00000 0.00000 0.00009 0.00000 0.00000 + 42 9D 0 0.00056 0.00000 0.00000 -0.00011 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00437 0.00000 0.00000 0.00019 + 45 9D+2 0.00073 0.00000 0.00000 0.00025 0.00000 + 46 9D-2 0.00000 0.00000 0.00065 0.00000 0.00000 + 47 3 H 1S 0.00938 0.00000 0.03988 0.00984 0.00000 + 48 2S 0.00387 0.00000 0.03327 0.00717 0.00000 + 49 3S -0.00001 0.00000 0.00009 0.00001 0.00000 + 50 4PX 0.00128 0.00000 -0.00002 0.00041 0.00000 + 51 4PY 0.00069 0.00000 0.00019 -0.00005 0.00000 + 52 4PZ 0.00000 0.00254 0.00000 0.00000 0.00083 + 53 5PX 0.00101 0.00000 -0.00325 0.00117 0.00000 + 54 5PY -0.00324 0.00000 0.00046 -0.00453 0.00000 + 55 5PZ 0.00000 -0.00355 0.00000 0.00000 -0.00172 + 56 4 H 1S -0.00296 0.00000 -0.00266 -0.01276 0.00000 + 57 2S 0.00043 0.00000 -0.00600 -0.00275 0.00000 + 58 3S 0.00042 0.00000 0.00014 0.00064 0.00000 + 59 4PX -0.00025 0.00000 0.00001 -0.00083 0.00000 + 60 4PY 0.00062 0.00000 -0.00017 0.00017 0.00000 + 61 4PZ 0.00000 -0.00002 0.00000 0.00000 -0.00038 + 62 5PX 0.00072 0.00000 0.00036 -0.00014 0.00000 + 63 5PY 0.00065 0.00000 -0.00180 -0.00014 0.00000 + 64 5PZ 0.00000 -0.00012 0.00000 0.00000 -0.00079 + 65 5 H 1S 0.01611 0.09065 0.01076 0.00551 0.03565 + 66 2S 0.00418 0.03668 0.00843 0.00036 0.02373 + 67 3S 0.00008 0.00020 0.00004 0.00008 0.00005 + 68 4PX 0.00043 0.00234 0.00022 0.00012 0.00028 + 69 4PY 0.00042 0.00199 0.00006 0.00014 0.00026 + 70 4PZ 0.00158 0.00175 0.00033 0.00025 -0.00017 + 71 5PX 0.00005 0.00059 -0.00342 -0.00013 0.00018 + 72 5PY -0.00216 0.00206 0.00015 -0.00089 0.00030 + 73 5PZ 0.00036 -0.00323 0.00059 0.00003 -0.00256 + 74 6 H 1S 0.01611 0.09065 0.01076 0.00551 0.03565 + 75 2S 0.00418 0.03668 0.00843 0.00036 0.02373 + 76 3S 0.00008 0.00020 0.00004 0.00008 0.00005 + 77 4PX 0.00043 0.00234 0.00022 0.00012 0.00028 + 78 4PY 0.00042 0.00199 0.00006 0.00014 0.00026 + 79 4PZ 0.00158 0.00175 0.00033 0.00025 -0.00017 + 80 5PX 0.00005 0.00059 -0.00342 -0.00013 0.00018 + 81 5PY -0.00216 0.00206 0.00015 -0.00089 0.00030 + 82 5PZ 0.00036 -0.00323 0.00059 0.00003 -0.00256 + 11 12 13 14 15 + 11 7PX 0.00042 + 12 7PY 0.00000 0.00053 + 13 7PZ 0.00000 0.00000 0.00209 + 14 8D 0 0.00000 0.00000 0.00000 0.00258 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00119 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00137 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00067 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00024 0.00000 -0.00013 0.00000 + 25 2S 0.00000 -0.00205 0.00000 0.00143 0.00000 + 26 3S 0.00000 -0.00532 0.00000 0.00124 0.00000 + 27 4S 0.00000 -0.00248 0.00000 -0.00010 0.00000 + 28 5PX -0.00066 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00008 0.00000 0.00344 0.00000 + 30 5PZ 0.00000 0.00000 -0.00214 0.00000 0.00000 + 31 6PX -0.00175 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00027 0.00000 0.00101 0.00000 + 33 6PZ 0.00000 0.00000 -0.00845 0.00000 0.00000 + 34 7PX -0.00090 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00036 0.00000 -0.00003 0.00000 + 36 7PZ 0.00000 0.00000 -0.00467 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00004 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00007 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 9D-1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 45 9D+2 0.00000 0.00001 0.00000 -0.00008 0.00000 + 46 9D-2 -0.00003 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00012 -0.00058 0.00000 0.00230 0.00000 + 48 2S 0.00119 -0.00086 0.00000 0.00037 0.00000 + 49 3S -0.00003 -0.00001 0.00000 0.00000 0.00000 + 50 4PX 0.00002 0.00000 0.00000 0.00004 0.00000 + 51 4PY 0.00000 0.00001 0.00000 0.00002 0.00000 + 52 4PZ 0.00000 0.00000 0.00003 0.00000 -0.00027 + 53 5PX -0.00015 -0.00004 0.00000 -0.00011 0.00000 + 54 5PY 0.00001 0.00016 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00013 + 56 4 H 1S -0.00157 0.00132 0.00000 0.00011 0.00000 + 57 2S -0.00068 0.00187 0.00000 0.00025 0.00000 + 58 3S 0.00004 -0.00014 0.00000 0.00000 0.00000 + 59 4PX 0.00008 0.00001 0.00000 0.00001 0.00000 + 60 4PY -0.00002 0.00000 0.00000 0.00008 0.00000 + 61 4PZ 0.00000 0.00000 -0.00013 0.00000 -0.00001 + 62 5PX -0.00008 0.00000 0.00000 0.00002 0.00000 + 63 5PY -0.00005 -0.00007 0.00000 0.00005 0.00000 + 64 5PZ 0.00000 0.00000 -0.00035 0.00000 -0.00001 + 65 5 H 1S 0.00048 0.00006 0.00175 0.00258 0.00401 + 66 2S 0.00036 0.00021 0.00180 0.00040 0.00058 + 67 3S -0.00001 -0.00001 -0.00012 0.00000 0.00000 + 68 4PX -0.00001 0.00000 0.00000 -0.00003 -0.00010 + 69 4PY 0.00000 -0.00002 0.00000 -0.00004 0.00009 + 70 4PZ 0.00001 0.00000 -0.00001 -0.00012 0.00007 + 71 5PX -0.00009 0.00001 0.00000 0.00009 -0.00004 + 72 5PY 0.00000 0.00014 -0.00005 0.00007 0.00003 + 73 5PZ 0.00002 0.00001 0.00000 -0.00014 -0.00006 + 74 6 H 1S 0.00048 0.00006 0.00175 0.00258 0.00401 + 75 2S 0.00036 0.00021 0.00180 0.00040 0.00058 + 76 3S -0.00001 -0.00001 -0.00012 0.00000 0.00000 + 77 4PX -0.00001 0.00000 0.00000 -0.00003 -0.00010 + 78 4PY 0.00000 -0.00002 0.00000 -0.00004 0.00009 + 79 4PZ 0.00001 0.00000 -0.00001 -0.00012 0.00007 + 80 5PX -0.00009 0.00001 0.00000 0.00009 -0.00004 + 81 5PY 0.00000 0.00014 -0.00005 0.00007 0.00003 + 82 5PZ 0.00002 0.00001 0.00000 -0.00014 -0.00006 + 16 17 18 19 20 + 16 8D-1 0.00336 + 17 8D+2 0.00000 0.00508 + 18 8D-2 0.00000 0.00000 0.00220 + 19 9D 0 0.00000 0.00000 0.00000 0.00590 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00229 + 21 9D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00178 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00030 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00038 0.00000 0.00036 0.00000 + 25 2S 0.00000 0.00417 0.00000 -0.00265 0.00000 + 26 3S 0.00000 0.00444 0.00000 -0.00443 0.00000 + 27 4S 0.00000 0.00019 0.00000 0.00040 0.00000 + 28 5PX 0.00000 0.00000 0.00421 0.00000 0.00000 + 29 5PY 0.00000 0.00959 0.00000 0.00004 0.00000 + 30 5PZ 0.00637 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00492 0.00000 0.00000 + 32 6PY 0.00000 0.00259 0.00000 0.00051 0.00000 + 33 6PZ 0.01045 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00023 0.00000 0.00000 + 35 7PY 0.00000 -0.00021 0.00000 -0.00023 0.00000 + 36 7PZ 0.00068 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 39 8D-1 0.00005 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00025 0.00000 0.00004 0.00000 + 41 8D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 42 9D 0 0.00000 -0.00005 0.00000 -0.00012 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00026 + 44 9D-1 0.00027 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00004 0.00000 0.00006 0.00000 + 46 9D-2 0.00000 0.00000 0.00041 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00624 0.00316 -0.00687 0.00000 + 48 2S 0.00000 0.00109 0.00057 -0.00319 0.00000 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00005 0.00013 0.00016 0.00000 + 51 4PY 0.00000 -0.00006 -0.00018 0.00003 0.00000 + 52 4PZ 0.00007 0.00000 0.00000 0.00000 0.00030 + 53 5PX 0.00000 -0.00041 -0.00002 0.00103 0.00000 + 54 5PY 0.00000 0.00018 -0.00013 0.00015 0.00000 + 55 5PZ -0.00002 0.00000 0.00000 0.00000 -0.00049 + 56 4 H 1S 0.00000 -0.00048 0.00172 0.00188 0.00000 + 57 2S 0.00000 -0.00018 0.00069 -0.00101 0.00000 + 58 3S 0.00000 0.00001 0.00000 0.00001 0.00000 + 59 4PX 0.00000 -0.00005 0.00008 0.00004 0.00000 + 60 4PY 0.00000 0.00006 0.00016 0.00001 0.00000 + 61 4PZ 0.00008 0.00000 0.00000 0.00000 -0.00006 + 62 5PX 0.00000 0.00007 -0.00001 0.00000 0.00000 + 63 5PY 0.00000 0.00001 0.00014 0.00001 0.00000 + 64 5PZ 0.00012 0.00000 0.00000 0.00000 -0.00007 + 65 5 H 1S 0.00378 0.00006 0.00101 -0.00390 -0.00470 + 66 2S 0.00048 0.00000 0.00017 -0.00196 -0.00205 + 67 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 68 4PX 0.00008 -0.00010 0.00002 0.00008 0.00018 + 69 4PY -0.00012 -0.00014 -0.00002 -0.00004 -0.00004 + 70 4PZ 0.00005 0.00000 0.00008 0.00035 0.00003 + 71 5PX 0.00000 0.00009 -0.00005 -0.00058 0.00017 + 72 5PY 0.00009 0.00006 0.00001 -0.00031 -0.00011 + 73 5PZ -0.00002 0.00000 0.00003 0.00070 0.00035 + 74 6 H 1S 0.00378 0.00006 0.00101 -0.00390 -0.00470 + 75 2S 0.00048 0.00000 0.00017 -0.00196 -0.00205 + 76 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 77 4PX 0.00008 -0.00010 0.00002 0.00008 0.00018 + 78 4PY -0.00012 -0.00014 -0.00002 -0.00004 -0.00004 + 79 4PZ 0.00005 0.00000 0.00008 0.00035 0.00003 + 80 5PX 0.00000 0.00009 -0.00005 -0.00058 0.00017 + 81 5PY 0.00009 0.00006 0.00001 -0.00031 -0.00011 + 82 5PZ -0.00002 0.00000 0.00003 0.00070 0.00035 + 21 22 23 24 25 + 21 9D-1 0.00104 + 22 9D+2 0.00000 0.00315 + 23 9D-2 0.00000 0.00000 0.00034 + 24 2 O 1S 0.00000 0.00079 0.00000 2.08628 + 25 2S 0.00000 -0.00505 0.00000 -0.03860 0.43345 + 26 3S 0.00000 -0.00561 0.00000 -0.04613 0.38793 + 27 4S 0.00000 -0.00044 0.00000 -0.00368 0.03595 + 28 5PX 0.00000 0.00000 -0.00251 0.00000 0.00000 + 29 5PY 0.00000 0.00027 0.00000 0.00000 0.00000 + 30 5PZ -0.00349 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 -0.00446 0.00000 0.00000 + 32 6PY 0.00000 0.00368 0.00000 0.00000 0.00000 + 33 6PZ -0.00726 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 35 7PY 0.00000 0.00079 0.00000 0.00000 0.00000 + 36 7PZ -0.00044 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 42 9D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00018 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00003 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.00011 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00471 -0.00039 0.00000 -0.00027 + 48 2S 0.00000 -0.00255 -0.00013 0.00009 -0.00085 + 49 3S 0.00000 0.00000 0.00000 0.00003 -0.00028 + 50 4PX 0.00000 0.00011 0.00000 0.00000 -0.00001 + 51 4PY 0.00000 0.00002 0.00002 0.00000 0.00001 + 52 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00094 0.00001 -0.00003 0.00037 + 54 5PY 0.00000 -0.00033 -0.00013 -0.00017 0.00193 + 55 5PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 -0.00087 -0.00180 -0.00294 0.03666 + 57 2S 0.00000 0.00022 -0.00078 0.00112 -0.01131 + 58 3S 0.00000 -0.00003 0.00000 -0.00003 0.00012 + 59 4PX 0.00000 -0.00018 0.00002 -0.00145 0.01235 + 60 4PY 0.00000 0.00002 -0.00007 -0.00011 0.00091 + 61 4PZ -0.00012 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 -0.00015 0.00000 0.00000 0.00130 + 63 5PY 0.00000 -0.00012 -0.00003 0.00003 -0.00033 + 64 5PZ -0.00014 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00239 0.00008 0.00004 0.00000 -0.00007 + 66 2S 0.00107 0.00004 0.00001 0.00012 -0.00149 + 67 3S 0.00001 0.00000 0.00000 0.00000 -0.00003 + 68 4PX 0.00003 0.00003 -0.00001 0.00000 0.00000 + 69 4PY -0.00010 0.00012 0.00000 0.00000 0.00001 + 70 4PZ -0.00002 0.00000 0.00001 0.00000 0.00000 + 71 5PX 0.00001 -0.00037 -0.00004 0.00001 -0.00011 + 72 5PY -0.00064 0.00005 -0.00007 0.00005 -0.00091 + 73 5PZ -0.00020 0.00000 0.00000 0.00000 -0.00007 + 74 6 H 1S 0.00239 0.00008 0.00004 0.00000 -0.00007 + 75 2S 0.00107 0.00004 0.00001 0.00012 -0.00149 + 76 3S 0.00001 0.00000 0.00000 0.00000 -0.00003 + 77 4PX 0.00003 0.00003 -0.00001 0.00000 0.00000 + 78 4PY -0.00010 0.00012 0.00000 0.00000 0.00001 + 79 4PZ -0.00002 0.00000 0.00001 0.00000 0.00000 + 80 5PX 0.00001 -0.00037 -0.00004 0.00001 -0.00011 + 81 5PY -0.00064 0.00005 -0.00007 0.00005 -0.00091 + 82 5PZ -0.00020 0.00000 0.00000 0.00000 -0.00007 + 26 27 28 29 30 + 26 3S 0.59148 + 27 4S 0.09463 0.05588 + 28 5PX 0.00000 0.00000 0.58062 + 29 5PY 0.00000 0.00000 0.00000 0.52519 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.80128 + 31 6PX 0.00000 0.00000 0.15852 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.17350 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.30169 + 34 7PX 0.00000 0.00000 0.00581 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00504 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.01476 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00278 -0.01875 -0.00033 -0.00025 0.00000 + 48 2S -0.00630 -0.03406 -0.00204 -0.00367 0.00000 + 49 3S -0.00078 -0.00114 -0.00002 0.00010 0.00000 + 50 4PX -0.00005 -0.00026 0.00000 0.00001 0.00000 + 51 4PY 0.00008 -0.00023 -0.00002 0.00008 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00008 -0.00278 0.00001 -0.00073 0.00000 + 54 5PY 0.00426 -0.00050 0.00026 -0.00138 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 + 56 4 H 1S 0.01284 -0.01981 0.11306 0.01053 0.00000 + 57 2S -0.04233 -0.03776 0.01216 -0.00105 0.00000 + 58 3S 0.00058 0.00098 -0.00003 -0.00006 0.00000 + 59 4PX 0.00733 -0.00012 0.01498 0.00327 0.00000 + 60 4PY 0.00012 -0.00012 0.00410 0.00163 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00640 + 62 5PX 0.00240 -0.00079 0.00012 -0.00053 0.00000 + 63 5PY -0.00103 -0.00088 0.00047 0.00118 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00305 + 65 5 H 1S -0.00016 0.00521 -0.00006 -0.00036 -0.00027 + 66 2S -0.00300 0.01321 -0.00013 -0.00183 -0.00039 + 67 3S -0.00016 0.00045 0.00001 -0.00018 0.00012 + 68 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 69 4PY 0.00014 0.00005 0.00000 0.00006 -0.00001 + 70 4PZ 0.00001 0.00005 0.00000 0.00000 0.00000 + 71 5PX -0.00039 0.00030 -0.00023 0.00016 0.00003 + 72 5PY -0.00305 -0.00036 0.00040 -0.00041 0.00166 + 73 5PZ 0.00007 0.00057 -0.00006 0.00002 -0.00013 + 74 6 H 1S -0.00016 0.00521 -0.00006 -0.00036 -0.00027 + 75 2S -0.00300 0.01321 -0.00013 -0.00183 -0.00039 + 76 3S -0.00016 0.00045 0.00001 -0.00018 0.00012 + 77 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 78 4PY 0.00014 0.00005 0.00000 0.00006 -0.00001 + 79 4PZ 0.00001 0.00005 0.00000 0.00000 0.00000 + 80 5PX -0.00039 0.00030 -0.00023 0.00016 0.00003 + 81 5PY -0.00305 -0.00036 0.00040 -0.00041 0.00166 + 82 5PZ 0.00007 0.00057 -0.00006 0.00002 -0.00013 + 31 32 33 34 35 + 31 6PX 0.18359 + 32 6PY 0.00000 0.23694 + 33 6PZ 0.00000 0.00000 0.45223 + 34 7PX 0.01315 0.00000 0.00000 0.00384 + 35 7PY 0.00000 0.01415 0.00000 0.00000 0.00406 + 36 7PZ 0.00000 0.00000 0.04877 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00202 0.00033 0.00000 -0.00165 -0.00719 + 48 2S -0.00407 -0.00808 0.00000 -0.00369 -0.01188 + 49 3S -0.00010 0.00041 0.00000 0.00000 0.00006 + 50 4PX -0.00001 0.00025 0.00000 0.00000 -0.00008 + 51 4PY -0.00015 0.00070 0.00000 -0.00002 0.00000 + 52 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 53 5PX 0.00025 -0.00094 0.00000 0.00051 -0.00094 + 54 5PY 0.00129 -0.00243 0.00000 -0.00011 0.00001 + 55 5PZ 0.00000 0.00000 -0.00066 0.00000 0.00000 + 56 4 H 1S 0.11497 0.00490 0.00000 0.01219 0.00126 + 57 2S 0.02539 -0.00402 0.00000 0.00482 0.00050 + 58 3S -0.00002 -0.00021 0.00000 -0.00011 -0.00011 + 59 4PX 0.00140 0.00083 0.00000 -0.00050 0.00003 + 60 4PY 0.00190 0.00365 0.00000 0.00004 0.00014 + 61 4PZ 0.00000 0.00000 0.00969 0.00000 0.00000 + 62 5PX 0.00031 -0.00096 0.00000 0.00016 -0.00002 + 63 5PY 0.00070 0.00357 0.00000 0.00008 -0.00056 + 64 5PZ 0.00000 0.00000 0.00799 0.00000 0.00000 + 65 5 H 1S -0.00052 -0.00340 -0.00348 -0.00068 0.00096 + 66 2S -0.00033 -0.00695 -0.00207 -0.00067 0.00251 + 67 3S 0.00000 -0.00065 0.00048 0.00002 -0.00021 + 68 4PX -0.00001 0.00002 0.00000 0.00000 -0.00002 + 69 4PY 0.00000 0.00068 -0.00010 -0.00001 0.00004 + 70 4PZ 0.00000 0.00003 0.00000 -0.00001 0.00002 + 71 5PX -0.00080 0.00044 0.00008 0.00007 0.00019 + 72 5PY 0.00084 -0.00061 0.00471 0.00008 0.00000 + 73 5PZ -0.00012 -0.00004 -0.00079 -0.00005 0.00015 + 74 6 H 1S -0.00052 -0.00340 -0.00348 -0.00068 0.00096 + 75 2S -0.00033 -0.00695 -0.00207 -0.00067 0.00251 + 76 3S 0.00000 -0.00065 0.00048 0.00002 -0.00021 + 77 4PX -0.00001 0.00002 0.00000 0.00000 -0.00002 + 78 4PY 0.00000 0.00068 -0.00010 -0.00001 0.00004 + 79 4PZ 0.00000 0.00003 0.00000 -0.00001 0.00002 + 80 5PX -0.00080 0.00044 0.00008 0.00007 0.00019 + 81 5PY 0.00084 -0.00061 0.00471 0.00008 0.00000 + 82 5PZ -0.00012 -0.00004 -0.00079 -0.00005 0.00015 + 36 37 38 39 40 + 36 7PZ 0.01795 + 37 8D 0 0.00000 0.00040 + 38 8D+1 0.00000 0.00000 0.00023 + 39 8D-1 0.00000 0.00000 0.00000 0.00019 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00139 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00023 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00012 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 + 48 2S 0.00000 0.00002 0.00000 0.00000 -0.00006 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ -0.00008 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00010 0.00000 0.00000 -0.00001 0.00000 + 56 4 H 1S 0.00000 0.00102 0.00000 0.00000 0.00321 + 57 2S 0.00000 0.00003 0.00000 0.00000 0.00005 + 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00009 0.00000 0.00000 0.00015 + 60 4PY 0.00000 0.00002 0.00000 0.00000 0.00009 + 61 4PZ 0.00092 0.00000 0.00017 -0.00003 0.00000 + 62 5PX 0.00000 -0.00001 0.00000 0.00000 0.00003 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00177 0.00000 0.00002 0.00000 0.00000 + 65 5 H 1S -0.00460 0.00000 0.00000 0.00003 0.00001 + 66 2S -0.00475 -0.00001 0.00000 0.00006 -0.00001 + 67 3S 0.00021 0.00000 0.00000 0.00000 0.00000 + 68 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 69 4PY -0.00006 0.00000 0.00000 0.00000 0.00000 + 70 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 71 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 72 5PY 0.00057 0.00000 0.00001 0.00002 -0.00001 + 73 5PZ 0.00015 0.00000 0.00000 -0.00001 0.00001 + 74 6 H 1S -0.00460 0.00000 0.00000 0.00003 0.00001 + 75 2S -0.00475 -0.00001 0.00000 0.00006 -0.00001 + 76 3S 0.00021 0.00000 0.00000 0.00000 0.00000 + 77 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 78 4PY -0.00006 0.00000 0.00000 0.00000 0.00000 + 79 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 80 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00057 0.00000 0.00001 0.00002 -0.00001 + 82 5PZ 0.00015 0.00000 0.00000 -0.00001 0.00001 + 41 42 43 44 45 + 41 8D-2 0.00042 + 42 9D 0 0.00000 0.00072 + 43 9D+1 0.00000 0.00000 0.00046 + 44 9D-1 0.00000 0.00000 0.00000 0.00105 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00171 + 46 9D-2 0.00028 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00009 0.00047 0.00000 0.00000 0.00053 + 48 2S 0.00016 0.00007 0.00000 0.00000 0.00029 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00003 0.00000 0.00000 0.00009 + 51 4PY 0.00000 0.00002 0.00000 0.00000 0.00002 + 52 4PZ 0.00000 0.00000 -0.00001 0.00003 0.00000 + 53 5PX 0.00000 0.00001 0.00000 0.00000 0.00025 + 54 5PY 0.00003 -0.00002 0.00000 0.00000 -0.00003 + 55 5PZ 0.00000 0.00000 0.00003 -0.00010 0.00000 + 56 4 H 1S 0.00044 -0.00263 0.00000 0.00000 -0.00580 + 57 2S 0.00001 0.00005 0.00000 0.00000 -0.00030 + 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00010 0.00013 0.00000 0.00000 0.00054 + 60 4PY 0.00004 0.00000 0.00000 0.00000 -0.00032 + 61 4PZ 0.00000 0.00000 0.00039 -0.00015 0.00000 + 62 5PX 0.00000 -0.00007 0.00000 0.00000 0.00013 + 63 5PY -0.00002 -0.00001 0.00000 0.00000 -0.00006 + 64 5PZ 0.00000 0.00000 0.00013 -0.00005 0.00000 + 65 5 H 1S 0.00001 0.00004 0.00005 0.00082 0.00033 + 66 2S 0.00002 -0.00004 0.00006 0.00075 -0.00007 + 67 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00002 0.00002 + 69 4PY 0.00000 0.00001 0.00000 0.00004 0.00003 + 70 4PZ 0.00000 0.00001 0.00000 0.00001 0.00004 + 71 5PX -0.00001 0.00000 -0.00001 0.00001 0.00003 + 72 5PY 0.00000 0.00001 0.00006 0.00021 0.00001 + 73 5PZ 0.00000 0.00002 -0.00001 -0.00012 0.00000 + 74 6 H 1S 0.00001 0.00004 0.00005 0.00082 0.00033 + 75 2S 0.00002 -0.00004 0.00006 0.00075 -0.00007 + 76 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00002 0.00002 + 78 4PY 0.00000 0.00001 0.00000 0.00004 0.00003 + 79 4PZ 0.00000 0.00001 0.00000 0.00001 0.00004 + 80 5PX -0.00001 0.00000 -0.00001 0.00001 0.00003 + 81 5PY 0.00000 0.00001 0.00006 0.00021 0.00001 + 82 5PZ 0.00000 0.00002 -0.00001 -0.00012 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00255 + 47 3 H 1S 0.00147 0.39604 + 48 2S 0.00120 0.20390 0.24796 + 49 3S 0.00000 0.00158 0.00169 0.00019 + 50 4PX 0.00002 0.00000 0.00000 0.00000 0.00206 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00006 0.00000 0.00000 0.00000 0.00148 + 54 5PY 0.00017 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S -0.00496 0.00007 0.00361 -0.00009 0.00000 + 57 2S -0.00022 0.00409 0.01358 0.00057 0.00015 + 58 3S 0.00000 -0.00118 -0.00291 0.00003 -0.00001 + 59 4PX -0.00016 0.00000 0.00021 -0.00001 0.00000 + 60 4PY 0.00074 0.00000 0.00004 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00081 0.00128 0.00005 0.00004 + 63 5PY -0.00006 0.00151 0.00364 0.00004 0.00005 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00030 -0.00247 -0.01858 0.00044 0.00035 + 66 2S 0.00028 -0.02322 -0.04945 -0.00015 -0.00038 + 67 3S 0.00000 -0.00023 0.00005 -0.00009 0.00000 + 68 4PX 0.00000 0.00071 0.00082 0.00001 0.00008 + 69 4PY 0.00003 -0.00001 -0.00003 0.00000 0.00000 + 70 4PZ 0.00002 0.00004 -0.00031 0.00001 0.00005 + 71 5PX -0.00025 -0.00639 -0.00832 0.00001 -0.00007 + 72 5PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 73 5PZ 0.00002 -0.00166 -0.00263 0.00001 0.00000 + 74 6 H 1S 0.00030 -0.00247 -0.01858 0.00044 0.00035 + 75 2S 0.00028 -0.02322 -0.04945 -0.00015 -0.00038 + 76 3S 0.00000 -0.00023 0.00005 -0.00009 0.00000 + 77 4PX 0.00000 0.00071 0.00082 0.00001 0.00008 + 78 4PY 0.00003 -0.00001 -0.00003 0.00000 0.00000 + 79 4PZ 0.00002 0.00004 -0.00031 0.00001 0.00005 + 80 5PX -0.00025 -0.00639 -0.00832 0.00001 -0.00007 + 81 5PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 82 5PZ 0.00002 -0.00166 -0.00263 0.00001 0.00000 + 51 52 53 54 55 + 51 4PY 0.00036 + 52 4PZ 0.00000 0.00035 + 53 5PX 0.00000 0.00000 0.00750 + 54 5PY 0.00017 0.00000 0.00000 0.00209 + 55 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00037 + 56 4 H 1S 0.00000 0.00000 0.00116 0.00055 0.00000 + 57 2S 0.00008 0.00000 0.00269 0.00069 0.00000 + 58 3S 0.00000 0.00000 -0.00022 -0.00015 0.00000 + 59 4PX 0.00000 0.00000 0.00006 0.00006 0.00000 + 60 4PY 0.00000 0.00000 0.00002 -0.00001 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00003 0.00000 0.00017 0.00009 0.00000 + 63 5PY 0.00003 0.00000 0.00079 0.00014 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 65 5 H 1S 0.00001 0.00034 -0.00328 0.00010 -0.00173 + 66 2S 0.00003 0.00049 -0.00730 0.00021 -0.00179 + 67 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 68 4PX 0.00000 0.00002 0.00016 -0.00001 -0.00005 + 69 4PY 0.00000 0.00000 -0.00001 -0.00004 0.00000 + 70 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00001 + 71 5PX 0.00001 0.00002 -0.00022 0.00005 -0.00005 + 72 5PY -0.00003 0.00001 -0.00002 -0.00016 -0.00002 + 73 5PZ 0.00000 -0.00004 -0.00042 0.00001 0.00026 + 74 6 H 1S 0.00001 0.00034 -0.00328 0.00010 -0.00173 + 75 2S 0.00003 0.00049 -0.00730 0.00021 -0.00179 + 76 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 77 4PX 0.00000 0.00002 0.00016 -0.00001 -0.00005 + 78 4PY 0.00000 0.00000 -0.00001 -0.00004 0.00000 + 79 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00001 + 80 5PX 0.00001 0.00002 -0.00022 0.00005 -0.00005 + 81 5PY -0.00003 0.00001 -0.00002 -0.00016 -0.00002 + 82 5PZ 0.00000 -0.00004 -0.00042 0.00001 0.00026 + 56 57 58 59 60 + 56 4 H 1S 0.42931 + 57 2S 0.05571 0.04552 + 58 3S -0.00189 -0.00122 0.00057 + 59 4PX 0.00000 0.00000 0.00000 0.00735 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00148 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 -0.00021 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00028 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00016 -0.00255 0.00007 0.00000 -0.00003 + 66 2S -0.00119 -0.00909 0.00058 -0.00001 -0.00016 + 67 3S 0.00058 -0.00022 -0.00018 0.00000 -0.00001 + 68 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 69 4PY -0.00002 -0.00003 0.00001 0.00000 0.00000 + 70 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 71 5PX -0.00010 0.00023 -0.00002 0.00001 -0.00001 + 72 5PY 0.00188 0.00035 -0.00003 0.00004 0.00003 + 73 5PZ -0.00037 -0.00050 0.00002 -0.00001 -0.00002 + 74 6 H 1S -0.00016 -0.00255 0.00007 0.00000 -0.00003 + 75 2S -0.00119 -0.00909 0.00058 -0.00001 -0.00016 + 76 3S 0.00058 -0.00022 -0.00018 0.00000 -0.00001 + 77 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 78 4PY -0.00002 -0.00003 0.00001 0.00000 0.00000 + 79 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 80 5PX -0.00010 0.00023 -0.00002 0.00001 -0.00001 + 81 5PY 0.00188 0.00035 -0.00003 0.00004 0.00003 + 82 5PZ -0.00037 -0.00050 0.00002 -0.00001 -0.00002 + 61 62 63 64 65 + 61 4PZ 0.00137 + 62 5PX 0.00000 0.00080 + 63 5PY 0.00000 0.00000 0.00162 + 64 5PZ 0.00032 0.00000 0.00000 0.00035 + 65 5 H 1S -0.00002 0.00002 -0.00201 -0.00018 0.39392 + 66 2S -0.00005 -0.00023 -0.00361 -0.00015 0.17606 + 67 3S 0.00001 -0.00001 -0.00004 0.00002 0.00177 + 68 4PX 0.00000 0.00002 -0.00001 0.00000 0.00000 + 69 4PY 0.00000 0.00001 -0.00002 0.00000 0.00000 + 70 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 71 5PX 0.00000 -0.00007 0.00015 0.00000 0.00000 + 72 5PY 0.00008 -0.00003 -0.00015 0.00013 0.00000 + 73 5PZ -0.00001 0.00000 -0.00021 -0.00002 0.00000 + 74 6 H 1S -0.00002 0.00002 -0.00201 -0.00018 -0.00273 + 75 2S -0.00005 -0.00023 -0.00361 -0.00015 -0.01555 + 76 3S 0.00001 -0.00001 -0.00004 0.00002 -0.00069 + 77 4PX 0.00000 0.00002 -0.00001 0.00000 0.00000 + 78 4PY 0.00000 0.00001 -0.00002 0.00000 0.00000 + 79 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00063 + 80 5PX 0.00000 -0.00007 0.00015 0.00000 0.00000 + 81 5PY 0.00008 -0.00003 -0.00015 0.00013 0.00000 + 82 5PZ -0.00001 0.00000 -0.00021 -0.00002 -0.00433 + 66 67 68 69 70 + 66 2S 0.19105 + 67 3S 0.00371 0.00052 + 68 4PX 0.00000 0.00000 0.00069 + 69 4PY 0.00000 0.00000 0.00000 0.00056 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00157 + 71 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 72 5PY 0.00000 0.00000 0.00000 0.00030 0.00000 + 73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00075 + 74 6 H 1S -0.01555 -0.00069 0.00000 0.00000 0.00063 + 75 2S -0.02623 -0.00137 0.00000 0.00000 0.00029 + 76 3S -0.00137 -0.00013 0.00000 0.00000 -0.00001 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 4PZ 0.00029 -0.00001 0.00000 0.00000 0.00014 + 80 5PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 81 5PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 82 5PZ -0.00539 -0.00016 0.00000 0.00000 0.00004 + 71 72 73 74 75 + 71 5PX 0.00201 + 72 5PY 0.00000 0.00320 + 73 5PZ 0.00000 0.00000 0.00332 + 74 6 H 1S 0.00000 0.00000 -0.00433 0.39392 + 75 2S 0.00000 0.00000 -0.00539 0.17606 0.19105 + 76 3S 0.00000 0.00000 -0.00016 0.00177 0.00371 + 77 4PX -0.00003 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 79 4PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 80 5PX 0.00083 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00000 -0.00064 0.00000 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 + 76 77 78 79 80 + 76 3S 0.00052 + 77 4PX 0.00000 0.00069 + 78 4PY 0.00000 0.00000 0.00056 + 79 4PZ 0.00000 0.00000 0.00000 0.00157 + 80 5PX 0.00000 0.00001 0.00000 0.00000 0.00201 + 81 5PY 0.00000 0.00000 0.00030 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 0.00000 0.00075 0.00000 + 81 82 + 81 5PY 0.00320 + 82 5PZ 0.00000 0.00332 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99901 0.99951 0.99951 0.00000 + 2 2S 0.65862 0.32931 0.32931 0.00000 + 3 3S 0.13609 0.06804 0.06804 0.00000 + 4 4S 0.00270 0.00135 0.00135 0.00000 + 5 5PX 0.71420 0.35710 0.35710 0.00000 + 6 5PY 0.54276 0.27138 0.27138 0.00000 + 7 5PZ 0.69858 0.34929 0.34929 0.00000 + 8 6PX 0.15147 0.07574 0.07574 0.00000 + 9 6PY 0.05445 0.02722 0.02722 0.00000 + 10 6PZ 0.14811 0.07406 0.07406 0.00000 + 11 7PX -0.00136 -0.00068 -0.00068 0.00000 + 12 7PY -0.00740 -0.00370 -0.00370 0.00000 + 13 7PZ -0.00204 -0.00102 -0.00102 0.00000 + 14 8D 0 0.01694 0.00847 0.00847 0.00000 + 15 8D+1 0.00956 0.00478 0.00478 0.00000 + 16 8D-1 0.03003 0.01501 0.01501 0.00000 + 17 8D+2 0.03042 0.01521 0.01521 0.00000 + 18 8D-2 0.02044 0.01022 0.01022 0.00000 + 19 9D 0 -0.02056 -0.01028 -0.01028 0.00000 + 20 9D+1 -0.01132 -0.00566 -0.00566 0.00000 + 21 9D-1 -0.00564 -0.00282 -0.00282 0.00000 + 22 9D+2 -0.01188 -0.00594 -0.00594 0.00000 + 23 9D-2 -0.01077 -0.00538 -0.00538 0.00000 + 24 2 O 1S 1.99902 0.99951 0.99951 0.00000 + 25 2S 0.82946 0.41473 0.41473 0.00000 + 26 3S 0.94220 0.47110 0.47110 0.00000 + 27 4S 0.07655 0.03827 0.03827 0.00000 + 28 5PX 0.88478 0.44239 0.44239 0.00000 + 29 5PY 0.81498 0.40749 0.40749 0.00000 + 30 5PZ 1.11939 0.55969 0.55969 0.00000 + 31 6PX 0.48331 0.24166 0.24166 0.00000 + 32 6PY 0.55012 0.27506 0.27506 0.00000 + 33 6PZ 0.77928 0.38964 0.38964 0.00000 + 34 7PX 0.02700 0.01350 0.01350 0.00000 + 35 7PY 0.01347 0.00673 0.00673 0.00000 + 36 7PZ 0.04653 0.02327 0.02327 0.00000 + 37 8D 0 0.00234 0.00117 0.00117 0.00000 + 38 8D+1 0.00056 0.00028 0.00028 0.00000 + 39 8D-1 0.00118 0.00059 0.00059 0.00000 + 40 8D+2 0.00782 0.00391 0.00391 0.00000 + 41 8D-2 0.00226 0.00113 0.00113 0.00000 + 42 9D 0 0.00125 0.00062 0.00062 0.00000 + 43 9D+1 0.00122 0.00061 0.00061 0.00000 + 44 9D-1 0.00909 0.00455 0.00455 0.00000 + 45 9D+2 0.00177 0.00088 0.00088 0.00000 + 46 9D-2 0.00799 0.00400 0.00400 0.00000 + 47 3 H 1S 0.77055 0.38527 0.38527 0.00000 + 48 2S 0.38057 0.19029 0.19029 0.00000 + 49 3S 0.00622 0.00311 0.00311 0.00000 + 50 4PX 0.01968 0.00984 0.00984 0.00000 + 51 4PY 0.00405 0.00203 0.00203 0.00000 + 52 4PZ 0.00535 0.00267 0.00267 0.00000 + 53 5PX -0.00463 -0.00231 -0.00231 0.00000 + 54 5PY 0.00184 0.00092 0.00092 0.00000 + 55 5PZ -0.01320 -0.00660 -0.00660 0.00000 + 56 4 H 1S 0.73564 0.36782 0.36782 0.00000 + 57 2S 0.04240 0.02120 0.02120 0.00000 + 58 3S -0.00354 -0.00177 -0.00177 0.00000 + 59 4PX 0.04472 0.02236 0.02236 0.00000 + 60 4PY 0.01487 0.00744 0.00744 0.00000 + 61 4PZ 0.01847 0.00923 0.00923 0.00000 + 62 5PX 0.00827 0.00414 0.00414 0.00000 + 63 5PY -0.00415 -0.00208 -0.00208 0.00000 + 64 5PZ 0.01180 0.00590 0.00590 0.00000 + 65 5 H 1S 0.77007 0.38504 0.38504 0.00000 + 66 2S 0.32822 0.16411 0.16411 0.00000 + 67 3S 0.00263 0.00132 0.00132 0.00000 + 68 4PX 0.00813 0.00406 0.00406 0.00000 + 69 4PY 0.00577 0.00288 0.00288 0.00000 + 70 4PZ 0.01539 0.00770 0.00770 0.00000 + 71 5PX -0.02024 -0.01012 -0.01012 0.00000 + 72 5PY 0.00854 0.00427 0.00427 0.00000 + 73 5PZ -0.00997 -0.00499 -0.00499 0.00000 + 74 6 H 1S 0.77007 0.38504 0.38504 0.00000 + 75 2S 0.32822 0.16411 0.16411 0.00000 + 76 3S 0.00263 0.00132 0.00132 0.00000 + 77 4PX 0.00813 0.00406 0.00406 0.00000 + 78 4PY 0.00577 0.00288 0.00288 0.00000 + 79 4PZ 0.01539 0.00770 0.00770 0.00000 + 80 5PX -0.02024 -0.01012 -0.01012 0.00000 + 81 5PY 0.00854 0.00427 0.00427 0.00000 + 82 5PZ -0.00997 -0.00499 -0.00499 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 3.901262 0.096986 0.420747 -0.033300 0.378356 0.378356 + 2 O 0.096986 8.314024 -0.106058 0.310466 -0.006914 -0.006914 + 3 H 0.420747 -0.106058 1.074238 0.031743 -0.125119 -0.125119 + 4 H -0.033300 0.310466 0.031743 0.594340 -0.017383 -0.017383 + 5 H 0.378356 -0.006914 -0.125119 -0.017383 0.962060 -0.082456 + 6 H 0.378356 -0.006914 -0.125119 -0.017383 -0.082456 0.962060 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.857593 0.000000 + 2 O -0.601590 0.000000 + 3 H -0.170433 0.000000 + 4 H 0.131518 0.000000 + 5 H -0.108544 0.000000 + 6 H -0.108544 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.470072 0.000000 + 2 O -0.470072 0.000000 + Electronic spatial extent (au): = 84.5379 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4480 Y= 1.0574 Z= 0.0000 Tot= 1.7929 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7190 YY= -13.5011 ZZ= -13.8156 + XY= -2.1498 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.2929 YY= -0.4892 ZZ= -0.8037 + XY= -2.1498 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2204 YYY= -3.5967 ZZZ= 0.0000 XYY= 2.4153 + XXY= -2.2334 XXZ= 0.0000 XZZ= 0.7157 YZZ= -0.1481 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.1447 YYYY= -63.5899 ZZZZ= -20.0164 XXXY= -1.4004 + XXXZ= 0.0000 YYYX= -1.4923 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.5444 XXZZ= -6.9609 YYZZ= -14.4494 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9552 + N-N= 4.031191798138D+01 E-N=-3.516088951552D+02 KE= 1.148617755528D+02 + Symmetry A' KE= 1.083782728428D+02 + Symmetry A" KE= 6.483502710080D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.570145 29.199710 + 2 O -11.281092 16.030357 + 3 O -1.363780 2.564537 + 4 O -0.925246 1.506454 + 5 O -0.693370 1.614419 + 6 O -0.618432 1.300091 + 7 O -0.594627 1.653033 + 8 O -0.503119 1.620626 + 9 O -0.449923 1.941660 + 10 V 0.034485 0.087644 + 11 V 0.051599 0.095604 + 12 V 0.058318 0.079624 + 13 V 0.065728 0.089736 + 14 V 0.115302 0.168854 + 15 V 0.140152 0.212078 + 16 V 0.153179 0.191237 + 17 V 0.171664 0.334846 + 18 V 0.208201 0.376452 + 19 V 0.222038 0.398697 + 20 V 0.244181 0.372540 + 21 V 0.281095 0.553354 + 22 V 0.281583 0.610248 + 23 V 0.326125 0.638338 + 24 V 0.338440 0.761722 + 25 V 0.383857 0.565891 + 26 V 0.392383 0.542220 + 27 V 0.419902 0.648046 + 28 V 0.436867 0.666897 + 29 V 0.439733 0.564574 + 30 V 0.463378 1.074943 + 31 V 0.471882 0.582831 + 32 V 0.518246 0.558286 + 33 V 0.553073 1.037611 + 34 V 0.576627 0.808089 + 35 V 0.609596 1.092160 + 36 V 0.627019 0.974463 + 37 V 0.634346 1.013218 + 38 V 0.655309 0.977084 + 39 V 0.662021 0.788636 + 40 V 0.682246 1.105410 + 41 V 0.730332 1.409130 + 42 V 0.744766 1.022446 + 43 V 0.756324 1.166461 + 44 V 0.910353 1.606310 + 45 V 0.963797 1.738576 + 46 V 1.000776 1.560290 + 47 V 1.043842 2.161508 + 48 V 1.111538 1.932507 + 49 V 1.193654 1.758656 + 50 V 1.231694 1.668908 + 51 V 1.231811 1.695262 + 52 V 1.371701 2.442532 + 53 V 1.428672 2.297759 + 54 V 1.524100 2.815426 + 55 V 1.613398 2.480677 + 56 V 1.715380 2.190601 + 57 V 1.765647 2.909009 + 58 V 1.777012 3.513199 + 59 V 1.792942 2.628921 + 60 V 1.880139 2.245080 + 61 V 1.897932 2.714921 + 62 V 2.085133 2.860643 + 63 V 2.104715 2.590239 + 64 V 2.112309 2.764425 + 65 V 2.181206 2.750433 + 66 V 2.236844 3.039329 + 67 V 2.257024 2.952836 + 68 V 2.313889 2.880899 + 69 V 2.404641 3.048132 + 70 V 2.530951 4.503641 + 71 V 2.618715 3.081735 + 72 V 2.697990 3.776055 + 73 V 2.772235 3.838254 + 74 V 2.887898 4.262025 + 75 V 2.894669 4.347136 + 76 V 3.049367 4.603048 + 77 V 3.152431 5.003647 + 78 V 3.736376 4.947714 + 79 V 3.755698 4.998220 + 80 V 3.790982 5.038175 + 81 V 3.892141 5.265127 + 82 V 4.279625 5.764492 + Total kinetic energy from orbitals= 1.148617755528D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:13:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H4O1\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,1\C\O,1,1.41526798\H,1,1.09348232,2,106.94071399\H,2,0.9612 + 9158,1,107.8511363,3,180.,0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037 + 418,5,54.13726394,2,90.,0\H,1,1.10037418,5,54.13726394,2,-90.,0\\Versi + on=ES64L-G09RevD.01\State=1-A'\HF=-115.0613761\MP2=-115.4273081\MP3=-1 + 15.4449612\PUHF=-115.0613761\PMP2-0=-115.4273081\MP4SDQ=-115.450432\CC + SD=-115.4502383\CCSD(T)=-115.4607792\RMSD=4.154e-09\PG=CS [SG(C1H2O1), + X(H2)]\\@ + + + TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T + RARE, AND IT ISN'T WELL DONE. + Job cpu time: 0 days 0 hours 1 minutes 43.8 seconds. + File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:13:13 2019. diff --git a/G09/Small_core/Molecules/avdz/CH4O.xyz b/G09/Small_core/Molecules/avdz/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avdz/CN.inp b/G09/Small_core/Molecules/avdz/CN.inp new file mode 100644 index 0000000..7f30316 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CN.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Small_core/Molecules/avdz/CN.out b/G09/Small_core/Molecules/avdz/CN.out new file mode 100644 index 0000000..d1e2dfb --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CN.out @@ -0,0 +1,2201 @@ + Entering Gaussian System, Link 0=g09 + Input=CN.inp + Output=CN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7098.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7099. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:13:13 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + N 1 R + Variables: + R 1.16945 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 14 + AtmWgt= 12.0000000 14.0030740 + NucSpn= 0 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 + NMagM= 0.0000000 0.4037610 + AtZNuc= 6.0000000 7.0000000 + Leave Link 101 at Fri Apr 5 15:13:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.169451 + --------------------------------------------------------------------- + Stoichiometry CN(2) + Framework group C*V[C*(CN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.629705 + 2 7 0 0.000000 0.000000 0.539747 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002 + Leave Link 202 at Fri Apr 5 15:13:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.189969085987 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.189969085987 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.189969085987 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.189969085987 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.189969085987 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.189969085987 + 0.1510000000D+00 0.1000000000D+01 + Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.019973502274 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.019973502274 + 0.6124000000D-01 0.1000000000D+01 + Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.019973502274 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.019973502274 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.019973502274 + 0.5611000000D-01 0.1000000000D+01 + Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.019973502274 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.019973502274 + 0.2300000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 10 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 19.0050186023 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:13:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 2.06D-03 NBF= 22 4 10 10 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 + Leave Link 302 at Fri Apr 5 15:13:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:13:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.04D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.1686002726141 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Fri Apr 5 15:13:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456195. + IVT= 26784 IEndB= 26784 NGot= 33554432 MDV= 33213123 + LenX= 33213123 LenY= 33210182 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.1384192654767 + DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.1384192654767 IErMin= 1 ErrMin= 3.64D-02 + ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-02 BMatP= 8.28D-02 + IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.338 Goal= None Shift= 0.000 + GapD= 0.338 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.92D-03 MaxDP=1.02D-01 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.1607526265839 Delta-E= -0.022333361107 Rises=F Damp=T + DIIS: error= 1.85D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.1607526265839 IErMin= 2 ErrMin= 1.85D-02 + ErrMax= 1.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 8.28D-02 + IDIUse=3 WtCom= 8.15D-01 WtEn= 1.85D-01 + Coeff-Com: -0.612D-01 0.106D+01 + Coeff-En: 0.566D-01 0.943D+00 + Coeff: -0.394D-01 0.104D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=5.81D-03 MaxDP=9.29D-02 DE=-2.23D-02 OVMax= 1.12D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -92.1908615472880 Delta-E= -0.030108920704 Rises=F Damp=F + DIIS: error= 1.28D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.1908615472880 IErMin= 3 ErrMin= 1.28D-02 + ErrMax= 1.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 1.21D-02 + IDIUse=3 WtCom= 8.72D-01 WtEn= 1.28D-01 + Coeff-Com: -0.243D+00 0.501D+00 0.742D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.212D+00 0.437D+00 0.775D+00 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.84D-03 MaxDP=8.74D-02 DE=-3.01D-02 OVMax= 7.51D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.1991675545913 Delta-E= -0.008306007303 Rises=F Damp=F + DIIS: error= 3.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.1991675545913 IErMin= 4 ErrMin= 3.42D-03 + ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 8.11D-03 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 + Coeff-Com: -0.694D-01 0.113D+00 0.954D-01 0.861D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.670D-01 0.109D+00 0.922D-01 0.866D+00 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=2.83D-03 MaxDP=5.34D-02 DE=-8.31D-03 OVMax= 1.74D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -92.1998982880102 Delta-E= -0.000730733419 Rises=F Damp=F + DIIS: error= 2.02D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.1998982880102 IErMin= 5 ErrMin= 2.02D-03 + ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 3.71D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 + Coeff-Com: -0.180D-01 0.394D-01-0.133D+00-0.540D-01 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.176D-01 0.386D-01-0.131D+00-0.529D-01 0.116D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.65D-03 MaxDP=3.01D-02 DE=-7.31D-04 OVMax= 1.19D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -92.2003944599038 Delta-E= -0.000496171894 Rises=F Damp=F + DIIS: error= 9.15D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.2003944599038 IErMin= 6 ErrMin= 9.15D-04 + ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 2.39D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 + Coeff-Com: -0.113D-01 0.256D-01-0.501D-01-0.136D+00 0.307D+00 0.865D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.112D-01 0.253D-01-0.496D-01-0.135D+00 0.304D+00 0.866D+00 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=8.98D-04 MaxDP=1.73D-02 DE=-4.96D-04 OVMax= 4.42D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -92.2005147985614 Delta-E= -0.000120338658 Rises=F Damp=F + DIIS: error= 4.35D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.2005147985614 IErMin= 7 ErrMin= 4.35D-04 + ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 3.72D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 + Coeff-Com: -0.228D-02 0.442D-02 0.181D-02-0.349D-01-0.141D+00 0.559D-01 + Coeff-Com: 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.227D-02 0.440D-02 0.181D-02-0.348D-01-0.140D+00 0.556D-01 + Coeff: 0.112D+01 + Gap= 0.310 Goal= None Shift= 0.000 + RMSDP=2.83D-04 MaxDP=4.52D-03 DE=-1.20D-04 OVMax= 2.79D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -92.2005655499456 Delta-E= -0.000050751384 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.2005655499456 IErMin= 8 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 9.04D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 + Coeff-Com: 0.194D-02-0.457D-02 0.135D-01 0.275D-01-0.431D-01-0.345D+00 + Coeff-Com: -0.892D-01 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.194D-02-0.456D-02 0.135D-01 0.274D-01-0.430D-01-0.344D+00 + Coeff: -0.890D-01 0.144D+01 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.88D-04 MaxDP=2.88D-03 DE=-5.08D-05 OVMax= 1.33D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -92.2005747087722 Delta-E= -0.000009158827 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.2005747087722 IErMin= 9 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.11D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.981D-03-0.215D-02 0.377D-02 0.106D-01 0.141D-01-0.817D-01 + Coeff-Com: -0.148D+00 0.432D+00 0.770D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.980D-03-0.215D-02 0.377D-02 0.106D-01 0.141D-01-0.816D-01 + Coeff: -0.148D+00 0.432D+00 0.770D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=3.79D-05 MaxDP=6.41D-04 DE=-9.16D-06 OVMax= 5.98D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -92.2005750229904 Delta-E= -0.000000314218 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.2005750229904 IErMin=10 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 2.88D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.240D-03-0.458D-03-0.836D-03-0.308D-03 0.667D-02 0.312D-01 + Coeff-Com: 0.488D-02-0.109D+00 0.783D-01 0.990D+00 + Coeff: 0.240D-03-0.458D-03-0.836D-03-0.308D-03 0.667D-02 0.312D-01 + Coeff: 0.488D-02-0.109D+00 0.783D-01 0.990D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=2.41D-04 DE=-3.14D-07 OVMax= 1.72D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -92.2005750788892 Delta-E= -0.000000055899 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -92.2005750788892 IErMin=11 ErrMin= 4.70D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 3.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-04-0.123D-03-0.302D-04-0.115D-03-0.151D-02 0.799D-02 + Coeff-Com: 0.127D-01-0.450D-01-0.269D-01 0.239D+00 0.814D+00 + Coeff: 0.554D-04-0.123D-03-0.302D-04-0.115D-03-0.151D-02 0.799D-02 + Coeff: 0.127D-01-0.450D-01-0.269D-01 0.239D+00 0.814D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=5.87D-06 MaxDP=1.19D-04 DE=-5.59D-08 OVMax= 3.32D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -92.2005750802268 Delta-E= -0.000000001338 Rises=F Damp=F + DIIS: error= 1.08D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -92.2005750802268 IErMin=12 ErrMin= 1.08D-06 + ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-04-0.410D-04 0.115D-03 0.280D-03-0.627D-03-0.284D-02 + Coeff-Com: -0.806D-03 0.838D-02-0.122D-02-0.516D-01-0.102D-01 0.106D+01 + Coeff: 0.175D-04-0.410D-04 0.115D-03 0.280D-03-0.627D-03-0.284D-02 + Coeff: -0.806D-03 0.838D-02-0.122D-02-0.516D-01-0.102D-01 0.106D+01 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=8.21D-07 MaxDP=1.64D-05 DE=-1.34D-09 OVMax= 4.21D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -92.2005750802431 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 5.26D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -92.2005750802431 IErMin=13 ErrMin= 5.26D-07 + ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 4.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.738D-05-0.147D-04 0.773D-05 0.739D-04 0.262D-04-0.505D-03 + Coeff-Com: -0.377D-03 0.234D-02 0.169D-03-0.155D-01-0.296D-01 0.112D+00 + Coeff-Com: 0.931D+00 + Coeff: 0.738D-05-0.147D-04 0.773D-05 0.739D-04 0.262D-04-0.505D-03 + Coeff: -0.377D-03 0.234D-02 0.169D-03-0.155D-01-0.296D-01 0.112D+00 + Coeff: 0.931D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=4.32D-06 DE=-1.64D-11 OVMax= 2.34D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -92.2005750802798 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -92.2005750802798 IErMin=14 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-06-0.898D-06 0.214D-05 0.252D-05 0.789D-05 0.240D-04 + Coeff-Com: 0.884D-04 0.157D-03-0.671D-04-0.123D-02-0.654D-02-0.583D-01 + Coeff-Com: 0.157D+00 0.909D+00 + Coeff: 0.414D-06-0.898D-06 0.214D-05 0.252D-05 0.789D-05 0.240D-04 + Coeff: 0.884D-04 0.157D-03-0.671D-04-0.123D-02-0.654D-02-0.583D-01 + Coeff: 0.157D+00 0.909D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=8.46D-07 DE=-3.66D-11 OVMax= 1.14D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -92.2005750802821 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.12D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -92.2005750802821 IErMin=15 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 1.01D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.540D-07 0.325D-07-0.503D-06-0.123D-05-0.514D-05 0.159D-04 + Coeff-Com: 0.300D-04-0.865D-04-0.119D-04 0.582D-03 0.151D-02-0.384D-02 + Coeff-Com: -0.478D-01 0.657D-02 0.104D+01 + Coeff: -0.540D-07 0.325D-07-0.503D-06-0.123D-05-0.514D-05 0.159D-04 + Coeff: 0.300D-04-0.865D-04-0.119D-04 0.582D-03 0.151D-02-0.384D-02 + Coeff: -0.478D-01 0.657D-02 0.104D+01 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.03D-08 MaxDP=1.42D-07 DE=-2.30D-12 OVMax= 7.42D-08 + + Cycle 16 Pass 1 IDiag 1: + E= -92.2005750802823 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.98D-09 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -92.2005750802823 IErMin=16 ErrMin= 2.98D-09 + ErrMax= 2.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-16 BMatP= 7.82D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.84D-16 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.190D-08-0.684D-09 0.257D-06 0.255D-06-0.294D-05-0.715D-05 + Coeff-Com: 0.271D-05 0.982D-05 0.802D-05-0.584D-04 0.122D-02 0.290D-02 + Coeff-Com: -0.263D-01-0.985D-01 0.112D+01 + Coeff: 0.190D-08-0.684D-09 0.257D-06 0.255D-06-0.294D-05-0.715D-05 + Coeff: 0.271D-05 0.982D-05 0.802D-05-0.584D-04 0.122D-02 0.290D-02 + Coeff: -0.263D-01-0.985D-01 0.112D+01 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.83D-09 MaxDP=2.35D-08 DE=-2.13D-13 OVMax= 1.93D-08 + + SCF Done: E(ROHF) = -92.2005750803 A.U. after 16 cycles + NFock= 16 Conv=0.18D-08 -V/T= 2.0030 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.192405039286D+01 PE=-2.538370883199D+02 EE= 5.070744424437D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 15:13:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 7 NBE= 6 NFC= 0 NFV= 0 + NROrb= 46 NOA= 7 NOB= 6 NVA= 39 NVB= 40 + + **** Warning!!: The largest alpha MO coefficient is 0.10699791D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10587444D+02 + + Singles contribution to E2= -0.2581159949D-02 + Leave Link 801 at Fri Apr 5 15:13:15 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33342976 + LASXX= 79410 LTotXX= 79410 LenRXX= 79410 + LTotAB= 89012 MaxLAS= 410550 LenRXY= 410550 + NonZer= 435666 LenScr= 1179648 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1669608 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 33342976 + LASXX= 69147 LTotXX= 69147 LenRXX= 351900 + LTotAB= 54457 MaxLAS= 351900 LenRXY= 54457 + NonZer= 373428 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1454933 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1581904586D-01 E2= -0.4019127731D-01 + alpha-beta T2 = 0.8397307313D-01 E2= -0.2042874869D+00 + beta-beta T2 = 0.1506241272D-01 E2= -0.3475690912D-01 + ANorm= 0.1057035870D+01 + E2 = -0.2818168333D+00 EUMP2 = -0.92482391913572D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.92200575080D+02 E(PMP2)= -0.92482391914D+02 + Leave Link 804 at Fri Apr 5 15:13:15 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + MP4(R+Q)= 0.33189776D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2651245D-02 conv= 1.00D-05. + RLE energy= -0.2751479831 + E3= 0.33558460D-02 EROMP3= -0.92479036068D+02 + E4(SDQ)= -0.11281438D-01 ROMP4(SDQ)= -0.92490317505D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27498182 E(Corr)= -92.475556899 + NORM(A)= 0.10537189D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.8836726D-01 conv= 1.00D-05. + RLE energy= -0.2744585199 + DE(Corr)= -0.27124605 E(CORR)= -92.471821131 Delta= 3.74D-03 + NORM(A)= 0.10534362D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.2426621D-01 conv= 1.00D-05. + RLE energy= -0.2824747664 + DE(Corr)= -0.27380117 E(CORR)= -92.474376247 Delta=-2.56D-03 + NORM(A)= 0.10609652D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.6182623D-01 conv= 1.00D-05. + RLE energy= -0.3037905984 + DE(Corr)= -0.28142866 E(CORR)= -92.482003737 Delta=-7.63D-03 + NORM(A)= 0.11284230D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.5341958D-01 conv= 1.00D-05. + RLE energy= -0.2933161454 + DE(Corr)= -0.30741062 E(CORR)= -92.507985698 Delta=-2.60D-02 + NORM(A)= 0.10901554D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.1606833D-02 conv= 1.00D-05. + RLE energy= -0.2919889163 + DE(Corr)= -0.29295636 E(CORR)= -92.493531438 Delta= 1.45D-02 + NORM(A)= 0.10907525D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.4895877D-02 conv= 1.00D-05. + RLE energy= -0.2920566536 + DE(Corr)= -0.29194013 E(CORR)= -92.492515207 Delta= 1.02D-03 + NORM(A)= 0.10941601D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 9.2116085D-03 conv= 1.00D-05. + RLE energy= -0.2921120851 + DE(Corr)= -0.29221489 E(CORR)= -92.492789969 Delta=-2.75D-04 + NORM(A)= 0.10943384D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.0450689D-03 conv= 1.00D-05. + RLE energy= -0.2921132079 + DE(Corr)= -0.29207686 E(CORR)= -92.492651941 Delta= 1.38D-04 + NORM(A)= 0.10947332D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.3199043D-03 conv= 1.00D-05. + RLE energy= -0.2920879481 + DE(Corr)= -0.29211186 E(CORR)= -92.492686937 Delta=-3.50D-05 + NORM(A)= 0.10946355D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.1011026D-03 conv= 1.00D-05. + RLE energy= -0.2921187892 + DE(Corr)= -0.29209450 E(CORR)= -92.492669582 Delta= 1.74D-05 + NORM(A)= 0.10947922D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.6123543D-04 conv= 1.00D-05. + RLE energy= -0.2921138289 + DE(Corr)= -0.29211158 E(CORR)= -92.492686658 Delta=-1.71D-05 + NORM(A)= 0.10947895D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.2053045D-04 conv= 1.00D-05. + RLE energy= -0.2921162052 + DE(Corr)= -0.29211299 E(CORR)= -92.492688074 Delta=-1.42D-06 + NORM(A)= 0.10948122D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.3568489D-04 conv= 1.00D-05. + RLE energy= -0.2921152796 + DE(Corr)= -0.29211539 E(CORR)= -92.492690475 Delta=-2.40D-06 + NORM(A)= 0.10948098D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 6.9206784D-05 conv= 1.00D-05. + RLE energy= -0.2921138420 + DE(Corr)= -0.29211419 E(CORR)= -92.492689269 Delta= 1.21D-06 + NORM(A)= 0.10948088D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.4398761D-05 conv= 1.00D-05. + RLE energy= -0.2921134465 + DE(Corr)= -0.29211366 E(CORR)= -92.492688739 Delta= 5.31D-07 + NORM(A)= 0.10948080D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.6468945D-05 conv= 1.00D-05. + RLE energy= -0.2921132198 + DE(Corr)= -0.29211333 E(CORR)= -92.492688415 Delta= 3.24D-07 + NORM(A)= 0.10948081D+01 + Iteration Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.0276430D-05 conv= 1.00D-05. + RLE energy= -0.2921130856 + DE(Corr)= -0.29211318 E(CORR)= -92.492688259 Delta= 1.55D-07 + NORM(A)= 0.10948085D+01 + Iteration Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 6.8840203D-06 conv= 1.00D-05. + RLE energy= -0.2921131883 + DE(Corr)= -0.29211317 E(CORR)= -92.492688255 Delta= 4.47D-09 + NORM(A)= 0.10948089D+01 + CI/CC converged in 19 iterations to DelEn= 4.47D-09 Conv= 1.00D-07 ErrA1= 6.88D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 4 7 -0.208045D+00 + Largest amplitude= 2.08D-01 + Time for triples= 28.93 seconds. + T4(CCSD)= -0.18798388D-01 + T5(CCSD)= 0.36049100D-02 + CCSD(T)= -0.92507881733D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:14:51 2019, MaxMem= 33554432 cpu: 36.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -15.64348 -11.37947 -1.27370 -0.73069 -0.58960 + Alpha occ. eigenvalues -- -0.52418 -0.52418 + Alpha virt. eigenvalues -- 0.07864 0.08332 0.08332 0.08628 0.14772 + Alpha virt. eigenvalues -- 0.14772 0.19154 0.23303 0.23303 0.31342 + Alpha virt. eigenvalues -- 0.42467 0.42467 0.47380 0.56766 0.56766 + Alpha virt. eigenvalues -- 0.62685 0.68836 0.68836 0.76087 0.80861 + Alpha virt. eigenvalues -- 0.80861 0.97080 0.97080 1.00384 1.25462 + Alpha virt. eigenvalues -- 1.48389 1.48389 1.60695 1.60695 1.72983 + Alpha virt. eigenvalues -- 1.76523 1.76523 1.96804 2.55975 2.55975 + Alpha virt. eigenvalues -- 2.63068 2.79854 2.79854 3.23764 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.64348 -11.37947 -1.27370 -0.73069 -0.58960 + 1 1 C 1S 0.00016 0.99757 -0.13610 0.11134 0.00000 + 2 2S 0.00002 0.01723 0.28416 -0.26183 0.00000 + 3 3S 0.01078 -0.01585 0.19969 -0.29488 0.00000 + 4 4S 0.00232 -0.00522 0.07611 -0.09311 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.40611 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00033 -0.00044 0.22267 -0.10024 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.19293 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00634 -0.00698 0.03808 -0.05100 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00409 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00031 -0.00167 0.01686 -0.02262 0.00000 + 14 8D 0 -0.00095 0.00006 0.03011 -0.00676 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.04207 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00187 -0.00263 -0.00477 -0.00943 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00569 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.99756 -0.00098 -0.17983 -0.12280 0.00000 + 25 2S 0.01741 -0.00063 0.37680 0.27702 0.00000 + 26 3S -0.01520 0.01098 0.26073 0.51153 0.00000 + 27 4S -0.00323 0.00841 -0.11776 0.18883 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.43898 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00272 -0.00078 -0.17887 0.45082 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.29079 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00548 -0.00325 -0.00173 0.19335 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.03146 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00061 -0.00153 0.03487 -0.01237 0.00000 + 37 8D 0 0.00087 0.00098 0.02398 -0.02263 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.03676 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00125 -0.00089 -0.01491 0.00483 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02476 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.52418 -0.52418 0.07864 0.08332 0.08332 + 1 1 C 1S 0.00000 0.12196 0.03207 0.00000 0.00000 + 2 2S 0.00000 -0.29332 -0.07934 0.00000 0.00000 + 3 3S 0.00000 -0.49161 0.86549 0.00000 0.00000 + 4 4S 0.00000 0.00591 5.20973 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.08295 + 6 5PY 0.40611 0.00000 0.00000 0.08295 0.00000 + 7 5PZ 0.00000 0.53089 0.11121 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01462 + 9 6PY 0.19293 0.00000 0.00000 0.01462 0.00000 + 10 6PZ 0.00000 0.14870 0.99817 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 1.58753 + 12 7PY 0.00409 0.00000 0.00000 1.58753 0.00000 + 13 7PZ 0.00000 0.00006 0.75026 0.00000 0.00000 + 14 8D 0 0.00000 -0.01990 0.01834 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.03552 + 16 8D-1 0.04207 0.00000 0.00000 -0.03552 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.04343 0.16918 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00483 + 21 9D-1 -0.00569 0.00000 0.00000 -0.00483 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.01978 0.02369 0.00000 0.00000 + 25 2S 0.00000 0.04843 0.00165 0.00000 0.00000 + 26 3S 0.00000 0.06005 -0.85167 0.00000 0.00000 + 27 4S 0.00000 -0.05778 -4.71090 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.19095 + 29 5PY 0.43898 0.00000 0.00000 -0.19095 0.00000 + 30 5PZ 0.00000 -0.24347 -0.05383 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.12980 + 32 6PY 0.29079 0.00000 0.00000 -0.12980 0.00000 + 33 6PZ 0.00000 -0.12150 0.40673 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.85389 + 35 7PY 0.03146 0.00000 0.00000 -0.85389 0.00000 + 36 7PZ 0.00000 0.00897 1.38733 0.00000 0.00000 + 37 8D 0 0.00000 0.02019 -0.00484 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00346 + 39 8D-1 -0.03676 0.00000 0.00000 -0.00346 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01455 -0.08996 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00043 + 44 9D-1 -0.02476 0.00000 0.00000 0.00043 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.08628 0.14772 0.14772 0.19154 0.23303 + 1 1 C 1S 0.02342 0.00000 0.00000 -0.03340 0.00000 + 2 2S -0.02057 0.00000 0.00000 0.07384 0.00000 + 3 3S -0.73721 0.00000 0.00000 0.87247 0.00000 + 4 4S -3.03292 0.00000 0.00000 -0.00566 0.00000 + 5 5PX 0.00000 0.00000 -0.35890 0.00000 0.00000 + 6 5PY 0.00000 -0.35890 0.00000 0.00000 0.21657 + 7 5PZ 0.02583 0.00000 0.00000 0.01057 0.00000 + 8 6PX 0.00000 0.00000 -0.82593 0.00000 0.00000 + 9 6PY 0.00000 -0.82593 0.00000 0.00000 -0.02029 + 10 6PZ -0.19915 0.00000 0.00000 -0.34729 0.00000 + 11 7PX 0.00000 0.00000 -0.02991 0.00000 0.00000 + 12 7PY 0.00000 -0.02991 0.00000 0.00000 -1.57965 + 13 7PZ -2.25452 0.00000 0.00000 -0.99076 0.00000 + 14 8D 0 0.01064 0.00000 0.00000 0.01203 0.00000 + 15 8D+1 0.00000 0.00000 0.01612 0.00000 0.00000 + 16 8D-1 0.00000 0.01612 0.00000 0.00000 -0.03114 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.07742 0.00000 0.00000 -0.24033 0.00000 + 20 9D+1 0.00000 0.00000 -0.02716 0.00000 0.00000 + 21 9D-1 0.00000 -0.02716 0.00000 0.00000 -0.44221 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S -0.02210 0.00000 0.00000 0.00667 0.00000 + 25 2S 0.05936 0.00000 0.00000 -0.02444 0.00000 + 26 3S 0.22903 0.00000 0.00000 0.31383 0.00000 + 27 4S 3.80987 0.00000 0.00000 -0.25883 0.00000 + 28 5PX 0.00000 0.00000 0.19924 0.00000 0.00000 + 29 5PY 0.00000 0.19924 0.00000 0.00000 -0.33472 + 30 5PZ 0.01896 0.00000 0.00000 -0.06727 0.00000 + 31 6PX 0.00000 0.00000 0.29795 0.00000 0.00000 + 32 6PY 0.00000 0.29795 0.00000 0.00000 -0.25742 + 33 6PZ -0.19238 0.00000 0.00000 -0.09792 0.00000 + 34 7PX 0.00000 0.00000 0.99743 0.00000 0.00000 + 35 7PY 0.00000 0.99743 0.00000 0.00000 2.11799 + 36 7PZ -0.38925 0.00000 0.00000 2.06008 0.00000 + 37 8D 0 0.00054 0.00000 0.00000 0.03588 0.00000 + 38 8D+1 0.00000 0.00000 0.02840 0.00000 0.00000 + 39 8D-1 0.00000 0.02840 0.00000 0.00000 0.02395 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.04074 0.00000 0.00000 -0.16765 0.00000 + 43 9D+1 0.00000 0.00000 -0.09008 0.00000 0.00000 + 44 9D-1 0.00000 -0.09008 0.00000 0.00000 -0.22014 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.23303 0.31342 0.42467 0.42467 0.47380 + 1 1 C 1S 0.00000 0.02642 0.00000 0.00000 0.02504 + 2 2S 0.00000 0.02497 0.00000 0.00000 -0.19258 + 3 3S 0.00000 -3.28297 0.00000 0.00000 -2.09307 + 4 4S 0.00000 -8.04371 0.00000 0.00000 -2.98329 + 5 5PX 0.21657 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.01686 0.00000 0.00000 0.05403 + 8 6PX -0.02029 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -1.80475 0.00000 0.00000 -1.04215 + 11 7PX -1.57965 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -2.44073 0.00000 0.00000 0.02873 + 14 8D 0 0.00000 -0.07226 0.00000 0.00000 -0.02593 + 15 8D+1 -0.03114 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.02401 0.00000 + 18 8D-2 0.00000 0.00000 -0.02401 0.00000 0.00000 + 19 9D 0 0.00000 -0.67720 0.00000 0.00000 1.12221 + 20 9D+1 -0.44221 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 1.00855 0.00000 + 23 9D-2 0.00000 0.00000 1.00855 0.00000 0.00000 + 24 2 N 1S 0.00000 0.05861 0.00000 0.00000 -0.02065 + 25 2S 0.00000 -0.22495 0.00000 0.00000 0.04883 + 26 3S 0.00000 1.10695 0.00000 0.00000 -0.16479 + 27 4S 0.00000 10.73804 0.00000 0.00000 4.47791 + 28 5PX -0.33472 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 -0.02581 0.00000 0.00000 -0.20879 + 31 6PX -0.25742 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 -1.25984 0.00000 0.00000 -0.97980 + 34 7PX 2.11799 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -1.75334 0.00000 0.00000 -1.67389 + 37 8D 0 0.00000 0.00530 0.00000 0.00000 0.02127 + 38 8D+1 0.02395 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.02587 0.00000 + 41 8D-2 0.00000 0.00000 0.02587 0.00000 0.00000 + 42 9D 0 0.00000 0.16885 0.00000 0.00000 0.24017 + 43 9D+1 -0.22014 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.00240 0.00000 + 46 9D-2 0.00000 0.00000 -0.00240 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.56766 0.56766 0.62685 0.68836 0.68836 + 1 1 C 1S 0.00000 0.00000 0.07280 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.22123 0.00000 0.00000 + 3 3S 0.00000 0.00000 -5.24506 0.00000 0.00000 + 4 4S 0.00000 0.00000 -3.47896 0.00000 0.00000 + 5 5PX 0.25362 0.00000 0.00000 0.00000 -0.68782 + 6 5PY 0.00000 0.25362 0.00000 -0.68782 0.00000 + 7 5PZ 0.00000 0.00000 0.26904 0.00000 0.00000 + 8 6PX 0.98947 0.00000 0.00000 0.00000 2.64187 + 9 6PY 0.00000 0.98947 0.00000 2.64187 0.00000 + 10 6PZ 0.00000 0.00000 -5.47810 0.00000 0.00000 + 11 7PX 0.62423 0.00000 0.00000 0.00000 -0.00775 + 12 7PY 0.00000 0.62423 0.00000 -0.00775 0.00000 + 13 7PZ 0.00000 0.00000 -0.59139 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.09716 0.00000 0.00000 + 15 8D+1 -0.01904 0.00000 0.00000 0.00000 0.06092 + 16 8D-1 0.00000 -0.01904 0.00000 0.06092 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -2.12005 0.00000 0.00000 + 20 9D+1 1.82011 0.00000 0.00000 0.00000 1.01848 + 21 9D-1 0.00000 1.82011 0.00000 1.01848 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 -0.09677 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.17768 0.00000 0.00000 + 26 3S 0.00000 0.00000 6.76674 0.00000 0.00000 + 27 4S 0.00000 0.00000 4.03775 0.00000 0.00000 + 28 5PX -0.18008 0.00000 0.00000 0.00000 -0.10122 + 29 5PY 0.00000 -0.18008 0.00000 -0.10122 0.00000 + 30 5PZ 0.00000 0.00000 -0.02084 0.00000 0.00000 + 31 6PX -1.48652 0.00000 0.00000 0.00000 -1.19632 + 32 6PY 0.00000 -1.48652 0.00000 -1.19632 0.00000 + 33 6PZ 0.00000 0.00000 -1.95810 0.00000 0.00000 + 34 7PX -0.75008 0.00000 0.00000 0.00000 -0.89169 + 35 7PY 0.00000 -0.75008 0.00000 -0.89169 0.00000 + 36 7PZ 0.00000 0.00000 -0.30412 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.05902 0.00000 0.00000 + 38 8D+1 -0.03347 0.00000 0.00000 0.00000 0.00147 + 39 8D-1 0.00000 -0.03347 0.00000 0.00147 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.15116 0.00000 0.00000 + 43 9D+1 0.22832 0.00000 0.00000 0.00000 1.04781 + 44 9D-1 0.00000 0.22832 0.00000 1.04781 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.76087 0.80861 0.80861 0.97080 0.97080 + 1 1 C 1S -0.11322 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.34449 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.30351 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.90419 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.73618 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.73618 + 7 5PZ 0.14831 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.36102 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.36102 + 10 6PZ 0.74041 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.61243 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.61243 + 13 7PZ 0.08259 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.01137 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.13037 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.13037 + 17 8D+2 0.00000 0.02904 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.02904 0.00000 0.00000 + 19 9D 0 0.50372 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.48022 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.48022 + 22 9D+2 0.00000 -0.76761 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.76761 0.00000 0.00000 + 24 2 N 1S 0.03347 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.09819 0.00000 0.00000 0.00000 0.00000 + 26 3S -1.02194 0.00000 0.00000 0.00000 0.00000 + 27 4S 1.96346 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 -0.40492 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 -0.40492 + 30 5PZ 0.01802 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -0.01874 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 -0.01874 + 33 6PZ 0.14003 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -0.90130 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.90130 + 36 7PZ -1.38492 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.01089 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 -0.05896 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05896 + 40 8D+2 0.00000 -0.03921 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 -0.03921 0.00000 0.00000 + 42 9D 0 1.20270 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 1.19559 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 1.19559 + 45 9D+2 0.00000 1.26492 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 1.26492 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.00384 1.25462 1.48389 1.48389 1.60695 + 1 1 C 1S -0.06044 -0.04690 0.00000 0.00000 0.00000 + 2 2S -0.67853 0.55984 0.00000 0.00000 0.00000 + 3 3S 5.57234 -6.60002 0.00000 0.00000 0.00000 + 4 4S 3.28607 -4.71301 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.38746 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.38746 0.00000 + 7 5PZ 0.86902 -0.17321 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -2.42546 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -2.42546 0.00000 + 10 6PZ 2.45764 -3.12076 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.03223 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.03223 0.00000 + 13 7PZ 1.07667 -1.14036 0.00000 0.00000 0.00000 + 14 8D 0 -0.34533 -0.44221 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.12773 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.12773 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 1.13801 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 1.22823 -0.29503 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 -1.49521 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -1.49521 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.48830 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.11338 -0.04394 0.00000 0.00000 0.00000 + 25 2S -0.28952 0.22779 0.00000 0.00000 0.00000 + 26 3S -3.53639 3.38059 0.00000 0.00000 0.00000 + 27 4S -5.10223 7.34150 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 -1.01268 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 -1.01268 0.00000 + 30 5PZ 0.28299 0.81751 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 3.32571 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 3.32571 0.00000 + 33 6PZ 1.80535 -3.51535 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.24875 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.24875 0.00000 + 36 7PZ 0.85876 -1.28681 0.00000 0.00000 0.00000 + 37 8D 0 0.09457 0.12123 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 -0.01902 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01902 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.12757 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.34499 0.40223 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -1.50027 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -1.50027 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.15419 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.60695 1.72983 1.76523 1.76523 1.96804 + 1 1 C 1S 0.00000 0.19315 0.00000 0.00000 0.02939 + 2 2S 0.00000 2.54288 0.00000 0.00000 0.15699 + 3 3S 0.00000 -2.70033 0.00000 0.00000 -8.23783 + 4 4S 0.00000 0.22828 0.00000 0.00000 -2.25703 + 5 5PX 0.00000 0.00000 0.22401 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.22401 0.00000 + 7 5PZ 0.00000 0.52095 0.00000 0.00000 -0.77813 + 8 6PX 0.00000 0.00000 1.19826 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 1.19826 0.00000 + 10 6PZ 0.00000 -3.12076 0.00000 0.00000 -4.92876 + 11 7PX 0.00000 0.00000 -0.14107 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.14107 0.00000 + 13 7PZ 0.00000 -0.08515 0.00000 0.00000 -0.17409 + 14 8D 0 0.00000 -0.11594 0.00000 0.00000 -1.02151 + 15 8D+1 0.00000 0.00000 1.26005 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 1.26005 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 1.13801 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -1.57980 0.00000 0.00000 -1.03722 + 20 9D+1 0.00000 0.00000 0.03038 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.03038 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 -0.48830 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.03250 0.00000 0.00000 -0.07896 + 25 2S 0.00000 -0.46190 0.00000 0.00000 -1.18441 + 26 3S 0.00000 3.99516 0.00000 0.00000 8.90189 + 27 4S 0.00000 -0.91272 0.00000 0.00000 3.39098 + 28 5PX 0.00000 0.00000 -0.21913 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 -0.21913 0.00000 + 30 5PZ 0.00000 -0.14448 0.00000 0.00000 -0.56926 + 31 6PX 0.00000 0.00000 -1.04965 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 -1.04965 0.00000 + 33 6PZ 0.00000 1.02104 0.00000 0.00000 -3.18367 + 34 7PX 0.00000 0.00000 -0.08255 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.08255 0.00000 + 36 7PZ 0.00000 0.61796 0.00000 0.00000 -0.89848 + 37 8D 0 0.00000 0.26610 0.00000 0.00000 -0.24696 + 38 8D+1 0.00000 0.00000 -0.17493 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.17493 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.12757 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -1.78954 0.00000 0.00000 0.58338 + 43 9D+1 0.00000 0.00000 1.06497 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 1.06497 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 -0.15419 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.55975 2.55975 2.63068 2.79854 2.79854 + 1 1 C 1S 0.00000 0.00000 -0.11785 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.24898 0.00000 0.00000 + 3 3S 0.00000 0.00000 -5.68124 0.00000 0.00000 + 4 4S 0.00000 0.00000 -1.93407 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.26506 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.26506 + 7 5PZ 0.00000 0.00000 0.10267 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.60980 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.60980 + 10 6PZ 0.00000 0.00000 -3.14152 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.26203 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.26203 + 13 7PZ 0.00000 0.00000 -0.43724 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 1.05954 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.69345 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.69345 + 17 8D+2 -0.25170 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 -0.25170 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -1.10651 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.51137 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.51137 + 22 9D+2 0.31289 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.31289 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 -0.13194 0.00000 0.00000 + 25 2S 0.00000 0.00000 -2.43680 0.00000 0.00000 + 26 3S 0.00000 0.00000 6.95922 0.00000 0.00000 + 27 4S 0.00000 0.00000 2.86020 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 -0.22514 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 -0.22514 + 30 5PZ 0.00000 0.00000 0.90662 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.34923 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.34923 + 33 6PZ 0.00000 0.00000 -3.19087 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.47978 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.47978 + 36 7PZ 0.00000 0.00000 -0.46504 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.32941 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 1.32193 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 1.32193 + 40 8D+2 1.18968 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 1.18968 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.97244 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 -0.73100 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.73100 + 45 9D+2 -0.70397 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 -0.70397 0.00000 0.00000 0.00000 + 46 + V + Eigenvalues -- 3.23764 + 1 1 C 1S -0.08876 + 2 2S -1.24386 + 3 3S -5.95915 + 4 4S -1.92156 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ -1.45908 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -3.54990 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -0.40189 + 14 8D 0 -0.46042 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 -0.78544 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 N 1S -0.12365 + 25 2S -1.05227 + 26 3S 7.38567 + 27 4S 2.81191 + 28 5PX 0.00000 + 29 5PY 0.00000 + 30 5PZ -0.35961 + 31 6PX 0.00000 + 32 6PY 0.00000 + 33 6PZ -3.55714 + 34 7PX 0.00000 + 35 7PY 0.00000 + 36 7PZ -0.29938 + 37 8D 0 1.39382 + 38 8D+1 0.00000 + 39 8D-1 0.00000 + 40 8D+2 0.00000 + 41 8D-2 0.00000 + 42 9D 0 0.24523 + 43 9D+1 0.00000 + 44 9D-1 0.00000 + 45 9D+2 0.00000 + 46 9D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04095 + 2 2S -0.08641 0.23564 + 3 3S -0.13578 0.27788 0.36888 + 4 4S -0.02521 0.04418 0.03985 0.01453 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.16492 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02284 -0.06621 -0.18696 0.02942 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.07835 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00031 -0.01956 -0.05028 0.00858 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00166 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00647 0.01067 0.01003 0.00340 0.00000 + 14 8D 0 -0.00721 0.01616 0.01778 0.00280 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01708 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00832 0.01381 0.02324 0.00028 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00231 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00758 -0.01315 0.02080 -0.00005 0.00000 + 25 2S -0.01516 0.02032 -0.03006 0.00321 0.00000 + 26 3S 0.03974 -0.07727 -0.12864 -0.02752 0.00000 + 27 4S 0.03839 -0.06581 -0.05096 -0.02694 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.17827 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.04406 -0.09746 -0.04898 -0.05703 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.11809 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00370 -0.01553 0.00248 -0.01882 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.01278 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00656 0.01049 0.00623 0.00387 0.00000 + 37 8D 0 -0.00235 0.00683 0.00153 0.00405 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01493 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00010 -0.00125 0.00275 -0.00167 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01005 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.16492 + 7 5PZ 0.00000 0.34147 + 8 6PX 0.00000 0.00000 0.03722 + 9 6PY 0.07835 0.00000 0.00000 0.03722 + 10 6PZ 0.00000 0.09254 0.00000 0.00000 0.02625 + 11 7PX 0.00000 0.00000 0.00079 0.00000 0.00000 + 12 7PY 0.00166 0.00000 0.00000 0.00079 0.00000 + 13 7PZ 0.00000 0.00606 0.00000 0.00000 0.00182 + 14 8D 0 0.00000 -0.00318 0.00000 0.00000 -0.00147 + 15 8D+1 0.00000 0.00000 0.00812 0.00000 0.00000 + 16 8D-1 0.01708 0.00000 0.00000 0.00812 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.02317 0.00000 0.00000 -0.00613 + 20 9D+1 0.00000 0.00000 -0.00110 0.00000 0.00000 + 21 9D-1 -0.00231 0.00000 0.00000 -0.00110 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.03857 0.00000 0.00000 0.00281 + 25 2S 0.00000 0.08184 0.00000 0.00000 0.00754 + 26 3S 0.00000 0.03866 0.00000 0.00000 -0.00740 + 27 4S 0.00000 -0.07582 0.00000 0.00000 -0.02279 + 28 5PX 0.00000 0.00000 0.08469 0.00000 0.00000 + 29 5PY 0.17827 0.00000 0.00000 0.08469 0.00000 + 30 5PZ 0.00000 -0.21427 0.00000 0.00000 -0.06602 + 31 6PX 0.00000 0.00000 0.05610 0.00000 0.00000 + 32 6PY 0.11809 0.00000 0.00000 0.05610 0.00000 + 33 6PZ 0.00000 -0.08427 0.00000 0.00000 -0.02794 + 34 7PX 0.00000 0.00000 0.00607 0.00000 0.00000 + 35 7PY 0.01278 0.00000 0.00000 0.00607 0.00000 + 36 7PZ 0.00000 0.01377 0.00000 0.00000 0.00331 + 37 8D 0 0.00000 0.01832 0.00000 0.00000 0.00507 + 38 8D+1 0.00000 0.00000 -0.00709 0.00000 0.00000 + 39 8D-1 -0.01493 0.00000 0.00000 -0.00709 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01153 0.00000 0.00000 -0.00298 + 43 9D+1 0.00000 0.00000 -0.00478 0.00000 0.00000 + 44 9D-1 -0.01005 0.00000 0.00000 -0.00478 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00002 + 12 7PY 0.00000 0.00002 + 13 7PZ 0.00000 0.00000 0.00080 + 14 8D 0 0.00000 0.00000 0.00066 0.00135 + 15 8D+1 0.00017 0.00000 0.00000 0.00000 0.00177 + 16 8D-1 0.00000 0.00017 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00014 0.00078 0.00000 + 20 9D+1 -0.00002 0.00000 0.00000 0.00000 -0.00024 + 21 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00006 -0.00514 0.00000 + 25 2S 0.00000 0.00000 0.00010 0.00849 0.00000 + 26 3S 0.00000 0.00000 -0.00719 0.00321 0.00000 + 27 4S 0.00000 0.00000 -0.00628 -0.00367 0.00000 + 28 5PX 0.00179 0.00000 0.00000 0.00000 0.01847 + 29 5PY 0.00000 0.00179 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.01323 -0.00359 0.00000 + 31 6PX 0.00119 0.00000 0.00000 0.00000 0.01223 + 32 6PY 0.00000 0.00119 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00440 0.00105 0.00000 + 34 7PX 0.00013 0.00000 0.00000 0.00000 0.00132 + 35 7PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00087 0.00095 0.00000 + 37 8D 0 0.00000 0.00000 0.00092 0.00047 0.00000 + 38 8D+1 -0.00015 0.00000 0.00000 0.00000 -0.00155 + 39 8D-1 0.00000 -0.00015 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00036 -0.00019 0.00000 + 43 9D+1 -0.00010 0.00000 0.00000 0.00000 -0.00104 + 44 9D-1 0.00000 -0.00010 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00177 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00201 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 21 9D-1 -0.00024 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00474 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00648 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00874 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00126 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00250 + 29 5PY 0.01847 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00717 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00165 + 32 6PY 0.01223 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00348 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00018 + 35 7PY 0.00132 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00043 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00078 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00021 + 39 8D-1 -0.00155 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00066 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014 + 44 9D-1 -0.00104 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00003 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 1.04293 + 25 2S 0.00000 0.00000 0.00000 -0.08537 0.22137 + 26 3S 0.00000 0.00000 0.00000 -0.12607 0.24259 + 27 4S 0.00000 0.00000 0.00000 -0.00410 0.00508 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00250 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02109 0.04565 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00165 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.01556 0.04712 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00432 0.01016 + 37 8D 0 0.00000 0.00000 0.00000 -0.00107 0.00376 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00021 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00113 -0.00501 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.33361 + 27 4S 0.06256 0.05294 + 28 5PX 0.00000 0.00000 0.19270 + 29 5PY 0.00000 0.00000 0.00000 0.19270 + 30 5PZ 0.16939 0.12026 0.00000 0.00000 0.29452 + 31 6PX 0.00000 0.00000 0.12765 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.12765 0.00000 + 33 6PZ 0.09104 0.04369 0.00000 0.00000 0.11704 + 34 7PX 0.00000 0.00000 0.01381 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.01381 0.00000 + 36 7PZ 0.00327 -0.00698 0.00000 0.00000 -0.01400 + 37 8D 0 -0.00411 -0.00826 0.00000 0.00000 -0.01941 + 38 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01614 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00228 0.00350 0.00000 0.00000 0.00839 + 43 9D+1 0.00000 0.00000 -0.01087 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.01087 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.08456 + 32 6PY 0.00000 0.08456 + 33 6PZ 0.00000 0.00000 0.05219 + 34 7PX 0.00915 0.00000 0.00000 0.00099 + 35 7PY 0.00000 0.00915 0.00000 0.00000 0.00099 + 36 7PZ 0.00000 0.00000 -0.00353 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00687 0.00000 0.00000 + 38 8D+1 -0.01069 0.00000 0.00000 -0.00116 0.00000 + 39 8D-1 0.00000 -0.01069 0.00000 0.00000 -0.00116 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00272 0.00000 0.00000 + 43 9D+1 -0.00720 0.00000 0.00000 -0.00078 0.00000 + 44 9D-1 0.00000 -0.00720 0.00000 0.00000 -0.00078 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00145 + 37 8D 0 0.00130 0.00150 + 38 8D+1 0.00000 0.00000 0.00135 + 39 8D-1 0.00000 0.00000 0.00000 0.00135 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00071 -0.00076 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00091 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00091 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00046 + 43 9D+1 0.00000 0.00000 0.00061 + 44 9D-1 0.00000 0.00000 0.00000 0.00061 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02607 + 2 2S -0.05064 0.14960 + 3 3S -0.07582 0.13368 0.12720 + 4 4S -0.02593 0.04591 0.04276 0.01449 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.16492 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.04191 0.08951 0.07403 0.02628 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.07835 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01782 0.02405 0.02282 0.00770 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00166 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00648 0.01068 0.01007 0.00340 0.00000 + 14 8D 0 -0.00479 0.01033 0.00799 0.00292 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01708 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00303 0.00107 0.00189 0.00053 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00231 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00999 -0.01895 0.01107 0.00007 0.00000 + 25 2S -0.02106 0.03453 -0.00625 0.00293 0.00000 + 26 3S 0.03242 -0.05966 -0.09912 -0.02788 0.00000 + 27 4S 0.04544 -0.08276 -0.07936 -0.02659 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.17827 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.07376 -0.16888 -0.16867 -0.05559 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.11809 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01852 -0.05117 -0.05725 -0.01810 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.01278 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00765 0.01312 0.01064 0.00382 0.00000 + 37 8D 0 -0.00481 0.01276 0.01146 0.00393 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01493 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00168 -0.00552 -0.00440 -0.00158 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01005 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.16492 + 7 5PZ 0.00000 0.05963 + 8 6PX 0.00000 0.00000 0.03722 + 9 6PY 0.07835 0.00000 0.00000 0.03722 + 10 6PZ 0.00000 0.01359 0.00000 0.00000 0.00414 + 11 7PX 0.00000 0.00000 0.00079 0.00000 0.00000 + 12 7PY 0.00166 0.00000 0.00000 0.00079 0.00000 + 13 7PZ 0.00000 0.00602 0.00000 0.00000 0.00181 + 14 8D 0 0.00000 0.00738 0.00000 0.00000 0.00148 + 15 8D+1 0.00000 0.00000 0.00812 0.00000 0.00000 + 16 8D-1 0.01708 0.00000 0.00000 0.00812 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00012 0.00000 0.00000 0.00033 + 20 9D+1 0.00000 0.00000 -0.00110 0.00000 0.00000 + 21 9D-1 -0.00231 0.00000 0.00000 -0.00110 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.02807 0.00000 0.00000 0.00575 + 25 2S 0.00000 0.05613 0.00000 0.00000 0.00034 + 26 3S 0.00000 0.00678 0.00000 0.00000 -0.01633 + 27 4S 0.00000 -0.04515 0.00000 0.00000 -0.01419 + 28 5PX 0.00000 0.00000 0.08469 0.00000 0.00000 + 29 5PY 0.17827 0.00000 0.00000 0.08469 0.00000 + 30 5PZ 0.00000 -0.08501 0.00000 0.00000 -0.02981 + 31 6PX 0.00000 0.00000 0.05610 0.00000 0.00000 + 32 6PY 0.11809 0.00000 0.00000 0.05610 0.00000 + 33 6PZ 0.00000 -0.01977 0.00000 0.00000 -0.00987 + 34 7PX 0.00000 0.00000 0.00607 0.00000 0.00000 + 35 7PY 0.01278 0.00000 0.00000 0.00607 0.00000 + 36 7PZ 0.00000 0.00901 0.00000 0.00000 0.00197 + 37 8D 0 0.00000 0.00761 0.00000 0.00000 0.00207 + 38 8D+1 0.00000 0.00000 -0.00709 0.00000 0.00000 + 39 8D-1 -0.01493 0.00000 0.00000 -0.00709 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00380 0.00000 0.00000 -0.00082 + 43 9D+1 0.00000 0.00000 -0.00478 0.00000 0.00000 + 44 9D-1 -0.01005 0.00000 0.00000 -0.00478 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00002 + 12 7PY 0.00000 0.00002 + 13 7PZ 0.00000 0.00000 0.00080 + 14 8D 0 0.00000 0.00000 0.00066 0.00095 + 15 8D+1 0.00017 0.00000 0.00000 0.00000 0.00177 + 16 8D-1 0.00000 0.00017 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00014 -0.00008 0.00000 + 20 9D+1 -0.00002 0.00000 0.00000 0.00000 -0.00024 + 21 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00006 -0.00553 0.00000 + 25 2S 0.00000 0.00000 0.00009 0.00946 0.00000 + 26 3S 0.00000 0.00000 -0.00720 0.00441 0.00000 + 27 4S 0.00000 0.00000 -0.00627 -0.00482 0.00000 + 28 5PX 0.00179 0.00000 0.00000 0.00000 0.01847 + 29 5PY 0.00000 0.00179 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.01321 -0.00843 0.00000 + 31 6PX 0.00119 0.00000 0.00000 0.00000 0.01223 + 32 6PY 0.00000 0.00119 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00440 -0.00136 0.00000 + 34 7PX 0.00013 0.00000 0.00000 0.00000 0.00132 + 35 7PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00087 0.00113 0.00000 + 37 8D 0 0.00000 0.00000 0.00091 0.00087 0.00000 + 38 8D+1 -0.00015 0.00000 0.00000 0.00000 -0.00155 + 39 8D-1 0.00000 -0.00015 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00036 -0.00048 0.00000 + 43 9D+1 -0.00010 0.00000 0.00000 0.00000 -0.00104 + 44 9D-1 0.00000 -0.00010 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00177 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00012 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 21 9D-1 -0.00024 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00389 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00438 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00613 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00125 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00250 + 29 5PY 0.01847 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00340 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00165 + 32 6PY 0.01223 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00180 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00018 + 35 7PY 0.00132 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00010 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00021 + 39 8D-1 -0.00155 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014 + 44 9D-1 -0.00104 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00003 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 1.04254 + 25 2S 0.00000 0.00000 0.00000 -0.08442 0.21902 + 26 3S 0.00000 0.00000 0.00000 -0.12488 0.23968 + 27 4S 0.00000 0.00000 0.00000 -0.00524 0.00788 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00250 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02590 0.05744 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00165 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.01796 0.05301 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00415 0.00972 + 37 8D 0 0.00000 0.00000 0.00000 -0.00067 0.00278 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00021 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00085 -0.00430 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.33000 + 27 4S 0.06603 0.04960 + 28 5PX 0.00000 0.00000 0.19270 + 29 5PY 0.00000 0.00000 0.00000 0.19270 + 30 5PZ 0.18401 0.10619 0.00000 0.00000 0.23524 + 31 6PX 0.00000 0.00000 0.12765 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.12765 0.00000 + 33 6PZ 0.09833 0.03667 0.00000 0.00000 0.08746 + 34 7PX 0.00000 0.00000 0.01381 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.01381 0.00000 + 36 7PZ 0.00274 -0.00646 0.00000 0.00000 -0.01182 + 37 8D 0 -0.00532 -0.00709 0.00000 0.00000 -0.01449 + 38 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01614 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00141 0.00266 0.00000 0.00000 0.00485 + 43 9D+1 0.00000 0.00000 -0.01087 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.01087 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.08456 + 32 6PY 0.00000 0.08456 + 33 6PZ 0.00000 0.00000 0.03743 + 34 7PX 0.00915 0.00000 0.00000 0.00099 + 35 7PY 0.00000 0.00915 0.00000 0.00000 0.00099 + 36 7PZ 0.00000 0.00000 -0.00244 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00441 0.00000 0.00000 + 38 8D+1 -0.01069 0.00000 0.00000 -0.00116 0.00000 + 39 8D-1 0.00000 -0.01069 0.00000 0.00000 -0.00116 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00096 0.00000 0.00000 + 43 9D+1 -0.00720 0.00000 0.00000 -0.00078 0.00000 + 44 9D-1 0.00000 -0.00720 0.00000 0.00000 -0.00078 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00137 + 37 8D 0 0.00112 0.00109 + 38 8D+1 0.00000 0.00000 0.00135 + 39 8D-1 0.00000 0.00000 0.00000 0.00135 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00058 -0.00047 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00091 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00091 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00025 + 43 9D+1 0.00000 0.00000 0.00061 + 44 9D-1 0.00000 0.00000 0.00000 0.00061 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06702 + 2 2S -0.02825 0.38524 + 3 3S -0.03800 0.32942 0.49608 + 4 4S -0.00381 0.03829 0.06337 0.02902 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.32985 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08317 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00051 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.00108 0.00213 0.00000 0.00000 + 25 2S -0.00084 0.01342 -0.01320 0.00167 0.00000 + 26 3S 0.00577 -0.05794 -0.14125 -0.03012 0.00000 + 27 4S 0.00565 -0.05684 -0.08895 -0.04640 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.04863 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00541 0.07503 0.04024 0.00508 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.07305 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00353 0.04053 0.02989 0.00744 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00429 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00095 -0.00823 -0.00877 -0.00321 0.00000 + 37 8D 0 -0.00080 0.00543 0.00106 0.00005 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00824 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00029 -0.00338 -0.00044 -0.00013 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00955 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.32985 + 7 5PZ 0.00000 0.40110 + 8 6PX 0.00000 0.00000 0.07444 + 9 6PY 0.08317 0.00000 0.00000 0.07444 + 10 6PZ 0.00000 0.05633 0.00000 0.00000 0.03039 + 11 7PX 0.00000 0.00000 0.00095 0.00000 0.00000 + 12 7PY 0.00051 0.00000 0.00000 0.00095 0.00000 + 13 7PZ 0.00000 0.00184 0.00000 0.00000 0.00218 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.00436 0.00000 0.00000 0.00096 + 25 2S 0.00000 0.04783 0.00000 0.00000 0.00406 + 26 3S 0.00000 0.01473 0.00000 0.00000 -0.01523 + 27 4S 0.00000 -0.01190 0.00000 0.00000 -0.01274 + 28 5PX 0.00000 0.00000 0.03490 0.00000 0.00000 + 29 5PY 0.04863 0.00000 0.00000 0.03490 0.00000 + 30 5PZ 0.00000 0.10232 0.00000 0.00000 0.00515 + 31 6PX 0.00000 0.00000 0.06952 0.00000 0.00000 + 32 6PY 0.07305 0.00000 0.00000 0.06952 0.00000 + 33 6PZ 0.00000 0.01828 0.00000 0.00000 -0.00294 + 34 7PX 0.00000 0.00000 0.00738 0.00000 0.00000 + 35 7PY 0.00429 0.00000 0.00000 0.00738 0.00000 + 36 7PZ 0.00000 0.00191 0.00000 0.00000 0.00193 + 37 8D 0 0.00000 0.00653 0.00000 0.00000 -0.00047 + 38 8D+1 0.00000 0.00000 0.00214 0.00000 0.00000 + 39 8D-1 0.00824 0.00000 0.00000 0.00214 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00151 0.00000 0.00000 0.00124 + 43 9D+1 0.00000 0.00000 0.00488 0.00000 0.00000 + 44 9D-1 0.00955 0.00000 0.00000 0.00488 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00003 + 12 7PY 0.00000 0.00003 + 13 7PZ 0.00000 0.00000 0.00160 + 14 8D 0 0.00000 0.00000 0.00000 0.00230 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00354 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00035 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00024 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 -0.00156 0.00000 + 25 2S 0.00000 0.00000 0.00004 0.00769 0.00000 + 26 3S 0.00000 0.00000 -0.00559 0.00158 0.00000 + 27 4S 0.00000 0.00000 -0.00577 -0.00019 0.00000 + 28 5PX 0.00029 0.00000 0.00000 0.00000 0.01215 + 29 5PY 0.00000 0.00029 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00135 0.00310 0.00000 + 31 6PX 0.00090 0.00000 0.00000 0.00000 0.00821 + 32 6PY 0.00000 0.00090 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00223 -0.00003 0.00000 + 34 7PX 0.00022 0.00000 0.00000 0.00000 0.00016 + 35 7PY 0.00000 0.00022 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00116 0.00011 0.00000 + 37 8D 0 0.00000 0.00000 -0.00003 0.00004 0.00000 + 38 8D+1 0.00001 0.00000 0.00000 0.00000 0.00128 + 39 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00008 0.00006 0.00000 + 43 9D+1 0.00002 0.00000 0.00000 0.00000 0.00040 + 44 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00354 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00213 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006 + 21 9D-1 -0.00024 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00094 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00457 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00566 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00150 + 29 5PY 0.01215 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00049 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00208 + 32 6PY 0.00821 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00069 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 35 7PY 0.00016 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 39 8D-1 0.00128 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 9D-1 0.00040 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00006 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 2.08547 + 25 2S 0.00000 0.00000 0.00000 -0.03675 0.44039 + 26 3S 0.00000 0.00000 0.00000 -0.04560 0.38351 + 27 4S 0.00000 0.00000 0.00000 -0.00067 0.00519 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00150 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00208 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00010 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.66361 + 27 4S 0.09555 0.10255 + 28 5PX 0.00000 0.00000 0.38541 + 29 5PY 0.00000 0.00000 0.00000 0.38541 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.52976 + 31 6PX 0.00000 0.00000 0.13331 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.13331 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.10678 + 34 7PX 0.00000 0.00000 0.00395 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00395 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00369 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.16911 + 32 6PY 0.00000 0.16911 + 33 6PZ 0.00000 0.00000 0.08962 + 34 7PX 0.01069 0.00000 0.00000 0.00198 + 35 7PY 0.00000 0.01069 0.00000 0.00000 0.00198 + 36 7PZ 0.00000 0.00000 -0.00349 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00282 + 37 8D 0 0.00000 0.00259 + 38 8D+1 0.00000 0.00000 0.00270 + 39 8D-1 0.00000 0.00000 0.00000 0.00270 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00064 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00094 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00094 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00071 + 43 9D+1 0.00000 0.00000 0.00123 + 44 9D-1 0.00000 0.00000 0.00000 0.00123 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99905 0.99983 0.99922 0.00062 + 2 2S 0.73165 0.44019 0.29146 0.14873 + 3 3S 0.67157 0.47871 0.19286 0.28585 + 4 4S 0.06127 0.02927 0.03199 -0.00272 + 5 5PX 0.55729 0.27865 0.27865 0.00000 + 6 5PY 0.55729 0.27865 0.27865 0.00000 + 7 5PZ 0.63612 0.51740 0.11872 0.39867 + 8 6PX 0.27738 0.13869 0.13869 0.00000 + 9 6PY 0.27738 0.13869 0.13869 0.00000 + 10 6PZ 0.07087 0.07129 -0.00042 0.07172 + 11 7PX 0.00293 0.00147 0.00147 0.00000 + 12 7PY 0.00293 0.00147 0.00147 0.00000 + 13 7PZ -0.00808 -0.00404 -0.00404 0.00001 + 14 8D 0 0.01346 0.00632 0.00714 -0.00082 + 15 8D+1 0.02550 0.01275 0.01275 0.00000 + 16 8D-1 0.02550 0.01275 0.01275 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00571 -0.00072 -0.00498 0.00426 + 20 9D+1 -0.00386 -0.00193 -0.00193 0.00000 + 21 9D-1 -0.00386 -0.00193 -0.00193 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 1.99949 0.99976 0.99973 0.00002 + 25 2S 0.84846 0.42560 0.42286 0.00274 + 26 3S 0.86336 0.42816 0.43520 -0.00704 + 27 4S -0.01451 0.00230 -0.01681 0.01911 + 28 5PX 0.61713 0.30857 0.30857 0.00000 + 29 5PY 0.61713 0.30857 0.30857 0.00000 + 30 5PZ 0.85752 0.46868 0.38884 0.07984 + 31 6PX 0.46271 0.23136 0.23136 0.00000 + 32 6PY 0.46271 0.23136 0.23136 0.00000 + 33 6PZ 0.28101 0.13557 0.14544 -0.00987 + 34 7PX 0.02857 0.01429 0.01429 0.00000 + 35 7PY 0.02857 0.01429 0.01429 0.00000 + 36 7PZ -0.01865 -0.00781 -0.01083 0.00302 + 37 8D 0 0.01378 0.00719 0.00659 0.00059 + 38 8D+1 0.01530 0.00765 0.00765 0.00000 + 39 8D-1 0.01530 0.00765 0.00765 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00066 0.00229 -0.00295 0.00525 + 43 9D+1 0.01704 0.00852 0.00852 0.00000 + 44 9D-1 0.01704 0.00852 0.00852 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.411692 0.476998 + 2 N 0.476998 6.634312 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.922292 -0.015974 + 2 N -0.015974 0.109656 + Mulliken charges and spin densities: + 1 2 + 1 C 0.111310 0.906318 + 2 N -0.111310 0.093682 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.111310 0.906318 + 2 N -0.111310 0.093682 + Electronic spatial extent (au): = 40.0586 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2993 Tot= 2.2993 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.2203 YY= -11.2203 ZZ= -10.2170 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3344 YY= -0.3344 ZZ= 0.6689 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9894 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1366 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1366 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.6589 YYYY= -11.6589 ZZZZ= -33.1431 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.8863 XXZZ= -7.2157 YYZZ= -7.2157 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.900501860234D+01 E-N=-2.538370882933D+02 KE= 9.192405039286D+01 + Symmetry A1 KE= 8.646011016216D+01 + Symmetry A2 KE=-4.094602669141D-52 + Symmetry B1 KE= 2.731970115354D+00 + Symmetry B2 KE= 2.731970115354D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.643481 22.135281 + 2 O -11.379468 16.038637 + 3 O -1.273699 2.238857 + 4 O -0.730691 2.033898 + 5 O -0.589602 1.365985 + 6 O -0.524182 1.365985 + 7 O -0.524182 1.566763 + 8 V 0.078642 0.174770 + 9 V 0.083323 0.276501 + 10 V 0.083323 0.276501 + 11 V 0.086277 0.140742 + 12 V 0.147718 0.722006 + 13 V 0.147718 0.722006 + 14 V 0.191544 0.252084 + 15 V 0.233029 0.829002 + 16 V 0.233029 0.829002 + 17 V 0.313421 0.571141 + 18 V 0.424672 0.525110 + 19 V 0.424672 0.525110 + 20 V 0.473803 0.809315 + 21 V 0.567661 0.888969 + 22 V 0.567661 0.888969 + 23 V 0.626848 1.133615 + 24 V 0.688363 1.399271 + 25 V 0.688363 1.399271 + 26 V 0.760871 1.403281 + 27 V 0.808613 0.909146 + 28 V 0.808613 0.909146 + 29 V 0.970805 1.943711 + 30 V 0.970805 1.943711 + 31 V 1.003839 2.838116 + 32 V 1.254618 2.934232 + 33 V 1.483893 3.145885 + 34 V 1.483893 3.145885 + 35 V 1.606954 2.195140 + 36 V 1.606954 2.195140 + 37 V 1.729827 2.675535 + 38 V 1.765230 2.545210 + 39 V 1.765230 2.545210 + 40 V 1.968036 3.349483 + 41 V 2.559751 3.378767 + 42 V 2.559751 3.378767 + 43 V 2.630676 4.622145 + 44 V 2.798544 3.764358 + 45 V 2.798544 3.764358 + 46 V 3.237636 5.035755 + Total kinetic energy from orbitals= 9.349081325889D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.84737 952.60644 339.91366 317.75531 + 2 N(14) 0.03659 11.82390 4.21906 3.94403 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.433717 -0.433717 0.867435 + 2 Atom -0.192406 -0.192406 0.384812 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.4337 -58.201 -20.767 -19.414 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.4337 -58.201 -20.767 -19.414 0.0000 1.0000 0.0000 + Bcc 0.8674 116.401 41.535 38.827 0.0000 0.0000 1.0000 + + Baa -0.1924 -7.421 -2.648 -2.475 1.0000 0.0000 0.0000 + 2 N(14) Bbb -0.1924 -7.421 -2.648 -2.475 0.0000 1.0000 0.0000 + Bcc 0.3848 14.841 5.296 4.951 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:14:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1N1(2)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,2\C\N,1,1.16945125\\Version=ES64L-G09RevD.01\State=2-SG\HF + =-92.2005751\MP2=-92.4823919\MP3=-92.4790361\PUHF=-92.2005751\PMP2-0=- + 92.4823919\MP4SDQ=-92.4903175\CCSD=-92.4926883\CCSD(T)=-92.5078817\RMS + D=1.827e-09\PG=C*V [C*(C1N1)]\\@ + + + TWO ROADS DIVERGED IN A WOOD, AND I-- + I TOOK THE ONE LESS TRAVELED BY, + AND THAT HAS MADE ALL THE DIFFERENCE. + + -- ROBERT FROST + Job cpu time: 0 days 0 hours 0 minutes 38.5 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:14:51 2019. diff --git a/G09/Small_core/Molecules/avdz/CN.xyz b/G09/Small_core/Molecules/avdz/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Small_core/Molecules/avdz/CO.inp b/G09/Small_core/Molecules/avdz/CO.inp new file mode 100644 index 0000000..c1cd4e9 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Small_core/Molecules/avdz/CO.out b/G09/Small_core/Molecules/avdz/CO.out new file mode 100644 index 0000000..4f6d7c3 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CO.out @@ -0,0 +1,2039 @@ + Entering Gaussian System, Link 0=g09 + Input=CO.inp + Output=CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7104.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7105. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:14:52 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + Variables: + RCO 1.13091 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 12 + AtmWgt= 15.9949146 12.0000000 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 6.0000000 + Leave Link 101 at Fri Apr 5 15:14:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.130911 + --------------------------------------------------------------------- + Stoichiometry CO + Framework group C*V[C*(CO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.484676 + 2 6 0 0.000000 0.000000 -0.646235 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344 + Leave Link 202 at Fri Apr 5 15:14:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.915905497096 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.915905497096 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.915905497096 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.915905497096 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.915905497096 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.915905497096 + 0.3320000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.221207329462 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.221207329462 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.221207329462 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.221207329462 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.221207329462 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.221207329462 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.221207329462 + 0.1510000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 10 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 22.4602086532 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:14:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 4.99D-03 NBF= 22 4 10 10 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 + Leave Link 302 at Fri Apr 5 15:14:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:14:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -112.716095399892 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 15:14:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456195. + IVT= 26784 IEndB= 26784 NGot= 33554432 MDV= 33213123 + LenX= 33213123 LenY= 33210182 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -112.728346196535 + DIIS: error= 2.79D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -112.728346196535 IErMin= 1 ErrMin= 2.79D-02 + ErrMax= 2.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-02 BMatP= 5.63D-02 + IDIUse=3 WtCom= 7.21D-01 WtEn= 2.79D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.637 Goal= None Shift= 0.000 + GapD= 0.637 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.57D-03 MaxDP=5.69D-02 OVMax= 5.36D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -112.749097712334 Delta-E= -0.020751515799 Rises=F Damp=F + DIIS: error= 1.31D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -112.749097712334 IErMin= 2 ErrMin= 1.31D-02 + ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-03 BMatP= 5.63D-02 + IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 + Coeff-Com: 0.173D+00 0.827D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.150D+00 0.850D+00 + Gap= 0.629 Goal= None Shift= 0.000 + RMSDP=1.53D-03 MaxDP=2.43D-02 DE=-2.08D-02 OVMax= 3.45D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -112.752692191918 Delta-E= -0.003594479583 Rises=F Damp=F + DIIS: error= 7.69D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -112.752692191918 IErMin= 3 ErrMin= 7.69D-03 + ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 7.15D-03 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.69D-02 + Coeff-Com: -0.350D-01 0.353D+00 0.682D+00 + Coeff-En: 0.000D+00 0.172D+00 0.828D+00 + Coeff: -0.323D-01 0.339D+00 0.693D+00 + Gap= 0.636 Goal= None Shift= 0.000 + RMSDP=5.90D-04 MaxDP=1.01D-02 DE=-3.59D-03 OVMax= 1.21D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -112.754420367303 Delta-E= -0.001728175385 Rises=F Damp=F + DIIS: error= 5.28D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -112.754420367303 IErMin= 4 ErrMin= 5.28D-04 + ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.49D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 + Coeff-Com: -0.385D-02-0.158D-01 0.220D-01 0.998D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.383D-02-0.157D-01 0.219D-01 0.998D+00 + Gap= 0.633 Goal= None Shift= 0.000 + RMSDP=8.69D-05 MaxDP=1.01D-03 DE=-1.73D-03 OVMax= 1.93D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -112.754443599559 Delta-E= -0.000023232256 Rises=F Damp=F + DIIS: error= 1.65D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -112.754443599559 IErMin= 5 ErrMin= 1.65D-04 + ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.33D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 + Coeff-Com: 0.267D-02-0.209D-01-0.631D-01-0.104D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.266D-02-0.208D-01-0.630D-01-0.104D+00 0.119D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=3.99D-05 MaxDP=6.49D-04 DE=-2.32D-05 OVMax= 9.46D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -112.754446176810 Delta-E= -0.000002577251 Rises=F Damp=F + DIIS: error= 3.17D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -112.754446176810 IErMin= 6 ErrMin= 3.17D-05 + ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 1.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-03 0.484D-02 0.108D-01 0.120D-01-0.293D+00 0.127D+01 + Coeff: -0.431D-03 0.484D-02 0.108D-01 0.120D-01-0.293D+00 0.127D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=7.11D-06 MaxDP=1.16D-04 DE=-2.58D-06 OVMax= 1.23D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -112.754446252698 Delta-E= -0.000000075888 Rises=F Damp=F + DIIS: error= 7.70D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -112.754446252698 IErMin= 7 ErrMin= 7.70D-06 + ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 4.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D-04-0.651D-03-0.178D-02 0.100D-02 0.460D-01-0.410D+00 + Coeff-Com: 0.137D+01 + Coeff: 0.596D-04-0.651D-03-0.178D-02 0.100D-02 0.460D-01-0.410D+00 + Coeff: 0.137D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=3.04D-05 DE=-7.59D-08 OVMax= 2.59D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -112.754446256597 Delta-E= -0.000000003899 Rises=F Damp=F + DIIS: error= 9.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -112.754446256597 IErMin= 8 ErrMin= 9.68D-07 + ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-05-0.188D-04-0.394D-04-0.294D-03-0.100D-02 0.612D-01 + Coeff-Com: -0.341D+00 0.128D+01 + Coeff: 0.100D-05-0.188D-04-0.394D-04-0.294D-03-0.100D-02 0.612D-01 + Coeff: -0.341D+00 0.128D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=4.02D-06 DE=-3.90D-09 OVMax= 3.48D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -112.754446256658 Delta-E= -0.000000000061 Rises=F Damp=F + DIIS: error= 7.64D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -112.754446256658 IErMin= 9 ErrMin= 7.64D-08 + ErrMax= 7.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 3.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.970D-06 0.124D-04 0.350D-04 0.325D-04-0.510D-03-0.433D-02 + Coeff-Com: 0.370D-01-0.199D+00 0.117D+01 + Coeff: -0.970D-06 0.124D-04 0.350D-04 0.325D-04-0.510D-03-0.433D-02 + Coeff: 0.370D-01-0.199D+00 0.117D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=1.84D-08 MaxDP=2.62D-07 DE=-6.14D-11 OVMax= 3.03D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -112.754446256659 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.96D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -112.754446256659 IErMin=10 ErrMin= 9.96D-09 + ErrMax= 9.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-15 BMatP= 1.51D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-06-0.366D-05-0.107D-04-0.620D-05 0.170D-03 0.745D-03 + Coeff-Com: -0.808D-02 0.481D-01-0.353D+00 0.131D+01 + Coeff: 0.300D-06-0.366D-05-0.107D-04-0.620D-05 0.170D-03 0.745D-03 + Coeff: -0.808D-02 0.481D-01-0.353D+00 0.131D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=2.41D-09 MaxDP=4.03D-08 DE=-3.98D-13 OVMax= 4.27D-08 + + SCF Done: E(ROHF) = -112.754446257 A.U. after 10 cycles + NFock= 10 Conv=0.24D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.125577582418D+02 PE=-3.105383598394D+02 EE= 6.276594668771D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:14:53 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 7 NBE= 7 NFC= 0 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.4458877265D-16 + Leave Link 801 at Fri Apr 5 15:14:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33343379 + LASXX= 79410 LTotXX= 79410 LenRXX= 79410 + LTotAB= 89012 MaxLAS= 410550 LenRXY= 410550 + NonZer= 435666 LenScr= 1179648 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1669608 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33343379 + LASXX= 79410 LTotXX= 79410 LenRXX= 410550 + LTotAB= 63009 MaxLAS= 410550 LenRXY= 63009 + NonZer= 435666 LenScr= 1179648 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1653207 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1289362455D-01 E2= -0.4030081867D-01 + alpha-beta T2 = 0.7274129936D-01 E2= -0.2239113282D+00 + beta-beta T2 = 0.1289362455D-01 E2= -0.4030081867D-01 + ANorm= 0.1048107126D+01 + E2 = -0.3045129656D+00 EUMP2 = -0.11305895922223D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11275444626D+03 E(PMP2)= -0.11305895922D+03 + Leave Link 804 at Fri Apr 5 15:14:54 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.37724445D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9544326D-02 conv= 1.00D-05. + RLE energy= -0.2992602841 + E3= 0.15724332D-02 EROMP3= -0.11305738679D+03 + E4(SDQ)= -0.10197747D-01 ROMP4(SDQ)= -0.11306758454D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29916809 E(Corr)= -113.05361434 + NORM(A)= 0.10460162D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6418216D-01 conv= 1.00D-05. + RLE energy= -0.2989089575 + DE(Corr)= -0.29680725 E(CORR)= -113.05125350 Delta= 2.36D-03 + NORM(A)= 0.10458886D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0128353D-01 conv= 1.00D-05. + RLE energy= -0.3040622469 + DE(Corr)= -0.29902535 E(CORR)= -113.05347160 Delta=-2.22D-03 + NORM(A)= 0.10489196D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9910667D-01 conv= 1.00D-05. + RLE energy= -0.3154017502 + DE(Corr)= -0.30291738 E(CORR)= -113.05736364 Delta=-3.89D-03 + NORM(A)= 0.10653291D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5839549D-01 conv= 1.00D-05. + RLE energy= -0.3105216283 + DE(Corr)= -0.31705440 E(CORR)= -113.07150066 Delta=-1.41D-02 + NORM(A)= 0.10564859D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8641091D-02 conv= 1.00D-05. + RLE energy= -0.3109466380 + DE(Corr)= -0.31019917 E(CORR)= -113.06464542 Delta= 6.86D-03 + NORM(A)= 0.10573754D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0217178D-03 conv= 1.00D-05. + RLE energy= -0.3109496821 + DE(Corr)= -0.31095596 E(CORR)= -113.06540222 Delta=-7.57D-04 + NORM(A)= 0.10573877D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9673407D-04 conv= 1.00D-05. + RLE energy= -0.3109515320 + DE(Corr)= -0.31095358 E(CORR)= -113.06539983 Delta= 2.39D-06 + NORM(A)= 0.10573875D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0130854D-05 conv= 1.00D-05. + RLE energy= -0.3109507144 + DE(Corr)= -0.31095009 E(CORR)= -113.06539634 Delta= 3.49D-06 + NORM(A)= 0.10573883D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7705340D-05 conv= 1.00D-05. + RLE energy= -0.3109506407 + DE(Corr)= -0.31095080 E(CORR)= -113.06539705 Delta=-7.10D-07 + NORM(A)= 0.10573882D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.4265513D-06 conv= 1.00D-05. + RLE energy= -0.3109506365 + DE(Corr)= -0.31095058 E(CORR)= -113.06539683 Delta= 2.20D-07 + NORM(A)= 0.10573884D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1722265D-06 conv= 1.00D-05. + RLE energy= -0.3109506578 + DE(Corr)= -0.31095065 E(CORR)= -113.06539691 Delta=-7.70D-08 + NORM(A)= 0.10573884D+01 + CI/CC converged in 12 iterations to DelEn=-7.70D-08 Conv= 1.00D-07 ErrA1= 2.17D-06 Conv= 1.00D-05 + Largest amplitude= 4.61D-02 + Time for triples= 39.20 seconds. + T4(CCSD)= -0.13974876D-01 + T5(CCSD)= 0.15218889D-02 + CCSD(T)= -0.11307784990D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:16:47 2019, MaxMem= 33554432 cpu: 44.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -20.67855 -11.37490 -1.52809 -0.80808 -0.63987 + Alpha occ. eigenvalues -- -0.63987 -0.55499 + Alpha virt. eigenvalues -- 0.07882 0.07882 0.08138 0.10561 0.17020 + Alpha virt. eigenvalues -- 0.17020 0.22522 0.24791 0.24791 0.33498 + Alpha virt. eigenvalues -- 0.43383 0.43383 0.52235 0.60259 0.60259 + Alpha virt. eigenvalues -- 0.69746 0.74638 0.74638 0.93987 1.05430 + Alpha virt. eigenvalues -- 1.05430 1.05747 1.20676 1.20676 1.42670 + Alpha virt. eigenvalues -- 1.65261 1.65261 1.67096 1.67096 1.96627 + Alpha virt. eigenvalues -- 1.96627 2.13779 2.23085 2.98784 3.55008 + Alpha virt. eigenvalues -- 3.55008 3.67068 3.67068 4.03526 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.67855 -11.37490 -1.52809 -0.80808 -0.63987 + 1 1 O 1S 0.99725 -0.00061 -0.19958 -0.10511 0.00000 + 2 2S 0.01670 0.00117 0.41965 0.23709 0.00000 + 3 3S -0.00937 -0.00415 0.36121 0.41794 0.00000 + 4 4S -0.00248 -0.00066 -0.04055 0.11820 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.54827 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00180 -0.00063 -0.16105 0.49657 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.36688 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00278 0.00516 -0.00905 0.21607 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03770 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00024 -0.00013 0.02254 -0.00954 0.00000 + 14 8D 0 0.00046 0.00046 0.02238 -0.02213 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02743 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00061 -0.00269 -0.01679 0.00422 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02290 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00017 0.99793 -0.10673 0.12158 0.00000 + 25 2S 0.00037 0.01951 0.22796 -0.29645 0.00000 + 26 3S 0.00562 -0.00188 0.10052 -0.24671 0.00000 + 27 4S 0.00122 0.00057 0.01282 -0.03232 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.29123 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00022 0.00483 0.21893 -0.13488 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.09725 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00390 -0.00011 0.00206 -0.01090 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00526 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00019 -0.00013 0.00139 -0.00629 0.00000 + 37 8D 0 -0.00062 0.00163 0.04545 -0.02440 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.05613 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00146 -0.00090 -0.01675 -0.00021 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01039 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.63987 -0.55499 0.07882 0.07882 0.08138 + 1 1 O 1S 0.00000 -0.01442 0.00000 0.00000 -0.02751 + 2 2S 0.00000 0.03780 0.00000 0.00000 0.03504 + 3 3S 0.00000 -0.02131 0.00000 0.00000 0.46043 + 4 4S 0.00000 -0.08958 0.00000 0.00000 3.42376 + 5 5PX 0.00000 0.00000 -0.19065 0.00000 0.00000 + 6 5PY 0.54827 0.00000 0.00000 -0.19065 0.00000 + 7 5PZ 0.00000 -0.25445 0.00000 0.00000 0.05413 + 8 6PX 0.00000 0.00000 -0.17457 0.00000 0.00000 + 9 6PY 0.36688 0.00000 0.00000 -0.17457 0.00000 + 10 6PZ 0.00000 -0.09934 0.00000 0.00000 -0.22633 + 11 7PX 0.00000 0.00000 -0.59101 0.00000 0.00000 + 12 7PY 0.03770 0.00000 0.00000 -0.59101 0.00000 + 13 7PZ 0.00000 0.00874 0.00000 0.00000 -0.73899 + 14 8D 0 0.00000 0.01540 0.00000 0.00000 0.00182 + 15 8D+1 0.00000 0.00000 -0.00376 0.00000 0.00000 + 16 8D-1 -0.02743 0.00000 0.00000 -0.00376 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.01761 0.00000 0.00000 0.04207 + 20 9D+1 0.00000 0.00000 0.00231 0.00000 0.00000 + 21 9D-1 -0.02290 0.00000 0.00000 0.00231 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.13416 0.00000 0.00000 -0.01558 + 25 2S 0.00000 -0.28819 0.00000 0.00000 0.07219 + 26 3S 0.00000 -0.45450 0.00000 0.00000 -0.87882 + 27 4S 0.00000 -0.02189 0.00000 0.00000 -3.27102 + 28 5PX 0.00000 0.00000 0.16496 0.00000 0.00000 + 29 5PY 0.29123 0.00000 0.00000 0.16496 0.00000 + 30 5PZ 0.00000 0.46451 0.00000 0.00000 -0.09525 + 31 6PX 0.00000 0.00000 0.16427 0.00000 0.00000 + 32 6PY 0.09725 0.00000 0.00000 0.16427 0.00000 + 33 6PZ 0.00000 0.19252 0.00000 0.00000 -0.77192 + 34 7PX 0.00000 0.00000 1.29885 0.00000 0.00000 + 35 7PY -0.00526 0.00000 0.00000 1.29885 0.00000 + 36 7PZ 0.00000 0.01226 0.00000 0.00000 -1.21318 + 37 8D 0 0.00000 0.03866 0.00000 0.00000 -0.02025 + 38 8D+1 0.00000 0.00000 -0.02647 0.00000 0.00000 + 39 8D-1 0.05613 0.00000 0.00000 -0.02647 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00461 0.00000 0.00000 -0.16289 + 43 9D+1 0.00000 0.00000 0.05197 0.00000 0.00000 + 44 9D-1 -0.01039 0.00000 0.00000 0.05197 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.10561 0.17020 0.17020 0.22522 0.24791 + 1 1 O 1S 0.00768 0.00000 0.00000 0.00858 0.00000 + 2 2S -0.04487 0.00000 0.00000 -0.02614 0.00000 + 3 3S 0.13523 0.00000 0.00000 0.06552 0.00000 + 4 4S 0.31583 0.00000 0.00000 -0.35157 0.00000 + 5 5PX 0.00000 0.00000 -0.22460 0.00000 -0.23570 + 6 5PY 0.00000 -0.22460 0.00000 0.00000 0.00000 + 7 5PZ 0.02288 0.00000 0.00000 -0.06318 0.00000 + 8 6PX 0.00000 0.00000 -0.30426 0.00000 -0.23543 + 9 6PY 0.00000 -0.30426 0.00000 0.00000 0.00000 + 10 6PZ -0.07294 0.00000 0.00000 -0.06597 0.00000 + 11 7PX 0.00000 0.00000 -0.42887 0.00000 2.16188 + 12 7PY 0.00000 -0.42887 0.00000 0.00000 0.00000 + 13 7PZ -0.57788 0.00000 0.00000 2.05109 0.00000 + 14 8D 0 0.00059 0.00000 0.00000 0.02605 0.00000 + 15 8D+1 0.00000 0.00000 -0.01926 0.00000 0.02276 + 16 8D-1 0.00000 -0.01926 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.02481 0.00000 0.00000 -0.08972 0.00000 + 20 9D+1 0.00000 0.00000 0.02709 0.00000 -0.11402 + 21 9D-1 0.00000 0.02709 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S -0.04141 0.00000 0.00000 -0.04236 0.00000 + 25 2S 0.06485 0.00000 0.00000 0.04494 0.00000 + 26 3S 0.00570 0.00000 0.00000 1.28557 0.00000 + 27 4S -0.95261 0.00000 0.00000 -0.12102 0.00000 + 28 5PX 0.00000 0.00000 0.44933 0.00000 0.11018 + 29 5PY 0.00000 0.44933 0.00000 0.00000 0.00000 + 30 5PZ -0.08486 0.00000 0.00000 0.01258 0.00000 + 31 6PX 0.00000 0.00000 0.88392 0.00000 -0.22290 + 32 6PY 0.00000 0.88392 0.00000 0.00000 0.00000 + 33 6PZ -0.41003 0.00000 0.00000 -0.22448 0.00000 + 34 7PX 0.00000 0.00000 -0.47096 0.00000 -1.37373 + 35 7PY 0.00000 -0.47096 0.00000 0.00000 0.00000 + 36 7PZ 1.20672 0.00000 0.00000 -0.85003 0.00000 + 37 8D 0 -0.03859 0.00000 0.00000 0.01645 0.00000 + 38 8D+1 0.00000 0.00000 0.01456 0.00000 -0.01746 + 39 8D-1 0.00000 0.01456 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.02355 0.00000 0.00000 -0.18702 0.00000 + 43 9D+1 0.00000 0.00000 -0.03778 0.00000 -0.34029 + 44 9D-1 0.00000 -0.03778 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.24791 0.33498 0.43383 0.43383 0.52235 + 1 1 O 1S 0.00000 0.05730 0.00000 0.00000 -0.02089 + 2 2S 0.00000 -0.20514 0.00000 0.00000 0.03677 + 3 3S 0.00000 0.27345 0.00000 0.00000 0.29325 + 4 4S 0.00000 6.80536 0.00000 0.00000 3.82713 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.23570 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.01789 0.00000 0.00000 -0.21637 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY -0.23543 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.70722 0.00000 0.00000 -0.87123 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 2.16188 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.82982 0.00000 0.00000 -1.50168 + 14 8D 0 0.00000 -0.00119 0.00000 0.00000 0.01096 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.02276 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.02259 0.00000 + 18 8D-2 0.00000 0.00000 0.02259 0.00000 0.00000 + 19 9D 0 0.00000 0.05990 0.00000 0.00000 0.12059 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.11402 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00449 0.00000 + 23 9D-2 0.00000 0.00000 -0.00449 0.00000 0.00000 + 24 2 C 1S 0.00000 0.03108 0.00000 0.00000 0.05106 + 25 2S 0.00000 0.01502 0.00000 0.00000 -0.17418 + 26 3S 0.00000 -2.68798 0.00000 0.00000 -2.76358 + 27 4S 0.00000 -3.85289 0.00000 0.00000 -1.77477 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.11018 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.02431 0.00000 0.00000 -0.01803 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.22290 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 -1.33156 0.00000 0.00000 -1.60649 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -1.37373 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -1.49376 0.00000 0.00000 0.22388 + 37 8D 0 0.00000 -0.07098 0.00000 0.00000 -0.04151 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.01746 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 -0.02930 0.00000 + 41 8D-2 0.00000 0.00000 -0.02930 0.00000 0.00000 + 42 9D 0 0.00000 -0.64392 0.00000 0.00000 0.81756 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.34029 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 1.01395 0.00000 + 46 9D-2 0.00000 0.00000 1.01395 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.60259 0.60259 0.69746 0.74638 0.74638 + 1 1 O 1S 0.00000 0.00000 0.08936 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.07472 0.00000 0.00000 + 3 3S 0.00000 0.00000 -3.52450 0.00000 0.00000 + 4 4S 0.00000 0.00000 -3.13811 0.00000 0.00000 + 5 5PX -0.17828 0.00000 0.00000 -0.00635 0.00000 + 6 5PY 0.00000 -0.17828 0.00000 0.00000 -0.00635 + 7 5PZ 0.00000 0.00000 0.03698 0.00000 0.00000 + 8 6PX -0.90719 0.00000 0.00000 -0.62689 0.00000 + 9 6PY 0.00000 -0.90719 0.00000 0.00000 -0.62689 + 10 6PZ 0.00000 0.00000 0.70926 0.00000 0.00000 + 11 7PX -0.98520 0.00000 0.00000 -0.87949 0.00000 + 12 7PY 0.00000 -0.98520 0.00000 0.00000 -0.87949 + 13 7PZ 0.00000 0.00000 -0.10641 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.03984 0.00000 0.00000 + 15 8D+1 -0.02586 0.00000 0.00000 -0.00233 0.00000 + 16 8D-1 0.00000 -0.02586 0.00000 0.00000 -0.00233 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00281 0.00000 0.00000 + 20 9D+1 0.07537 0.00000 0.00000 0.54496 0.00000 + 21 9D-1 0.00000 0.07537 0.00000 0.00000 0.54496 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.07598 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.18551 0.00000 0.00000 + 26 3S 0.00000 0.00000 2.81893 0.00000 0.00000 + 27 4S 0.00000 0.00000 2.03733 0.00000 0.00000 + 28 5PX 0.24437 0.00000 0.00000 -0.82761 0.00000 + 29 5PY 0.00000 0.24437 0.00000 0.00000 -0.82761 + 30 5PZ 0.00000 0.00000 -0.23449 0.00000 0.00000 + 31 6PX 0.67933 0.00000 0.00000 2.04919 0.00000 + 32 6PY 0.00000 0.67933 0.00000 0.00000 2.04919 + 33 6PZ 0.00000 0.00000 3.75727 0.00000 0.00000 + 34 7PX 0.63530 0.00000 0.00000 -0.05231 0.00000 + 35 7PY 0.00000 0.63530 0.00000 0.00000 -0.05231 + 36 7PZ 0.00000 0.00000 0.39829 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.06808 0.00000 0.00000 + 38 8D+1 -0.01015 0.00000 0.00000 0.10476 0.00000 + 39 8D-1 0.00000 -0.01015 0.00000 0.00000 0.10476 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 1.83202 0.00000 0.00000 + 43 9D+1 1.64650 0.00000 0.00000 0.69514 0.00000 + 44 9D-1 0.00000 1.64650 0.00000 0.00000 0.69514 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.93987 1.05430 1.05430 1.05747 1.20676 + 1 1 O 1S -0.05489 0.00000 0.00000 0.06834 0.00000 + 2 2S 0.18685 0.00000 0.00000 -0.16957 0.00000 + 3 3S 0.50924 0.00000 0.00000 -1.27894 0.00000 + 4 4S -0.73688 0.00000 0.00000 -3.46152 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.43606 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.17277 0.00000 0.00000 0.30147 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.42917 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.24130 0.00000 0.00000 0.60896 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.83259 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 1.03577 0.00000 0.00000 0.87727 0.00000 + 14 8D 0 -0.03061 0.00000 0.00000 0.04770 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01413 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.01997 0.00000 0.00000 + 18 8D-2 0.00000 -0.01997 0.00000 0.00000 0.00000 + 19 9D 0 -0.80712 0.00000 0.00000 -0.39650 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.98125 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 1.13665 0.00000 0.00000 + 23 9D-2 0.00000 1.13665 0.00000 0.00000 0.00000 + 24 2 C 1S 0.12167 0.00000 0.00000 -0.01906 0.00000 + 25 2S -0.41688 0.00000 0.00000 -0.96213 0.00000 + 26 3S 1.06786 0.00000 0.00000 4.20009 0.00000 + 27 4S 0.06897 0.00000 0.00000 1.25592 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.57733 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.48726 0.00000 0.00000 0.81268 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.17041 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.17764 0.00000 0.00000 1.08001 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.44793 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.31824 0.00000 0.00000 0.52983 0.00000 + 37 8D 0 0.15571 0.00000 0.00000 -0.28998 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.18523 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.07826 0.00000 0.00000 + 41 8D-2 0.00000 0.07826 0.00000 0.00000 0.00000 + 42 9D 0 -0.53632 0.00000 0.00000 0.72824 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.31213 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 -0.58258 0.00000 0.00000 + 46 9D-2 0.00000 -0.58258 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.20676 1.42670 1.65261 1.65261 1.67096 + 1 1 O 1S 0.00000 0.05296 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.14002 0.00000 0.00000 0.00000 + 3 3S 0.00000 -2.48592 0.00000 0.00000 0.00000 + 4 4S 0.00000 -5.74522 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.43606 0.00000 0.00000 0.00000 -0.93133 + 7 5PZ 0.00000 -0.71017 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.42917 0.00000 0.00000 0.00000 2.09379 + 10 6PZ 0.00000 2.70596 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.83259 0.00000 0.00000 0.00000 0.26254 + 13 7PZ 0.00000 0.86118 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.04141 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.01413 0.00000 0.00000 0.00000 -0.01573 + 17 8D+2 0.00000 0.00000 0.04036 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.04036 0.00000 + 19 9D 0 0.00000 -0.02783 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.98125 0.00000 0.00000 0.00000 -0.81768 + 22 9D+2 0.00000 0.00000 -0.26071 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -0.26071 0.00000 + 24 2 C 1S 0.00000 0.01883 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.71877 0.00000 0.00000 0.00000 + 26 3S 0.00000 6.08000 0.00000 0.00000 0.00000 + 27 4S 0.00000 2.40859 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.57733 0.00000 0.00000 0.00000 -0.41536 + 30 5PZ 0.00000 0.32044 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.17041 0.00000 0.00000 0.00000 -1.19992 + 33 6PZ 0.00000 2.96472 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.44793 0.00000 0.00000 0.00000 -0.06328 + 36 7PZ 0.00000 0.63776 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.52495 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.18523 0.00000 0.00000 0.00000 0.16195 + 40 8D+2 0.00000 0.00000 1.16485 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 1.16485 0.00000 + 42 9D 0 0.00000 0.40441 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.31213 0.00000 0.00000 0.00000 -1.06609 + 45 9D+2 0.00000 0.00000 -0.44290 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 -0.44290 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.67096 1.96627 1.96627 2.13779 2.23085 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00801 0.05168 + 2 2S 0.00000 0.00000 0.00000 -1.06546 0.00051 + 3 3S 0.00000 0.00000 0.00000 4.40010 -2.33938 + 4 4S 0.00000 0.00000 0.00000 1.08564 -1.60203 + 5 5PX -0.93133 0.00000 0.00048 0.00000 0.00000 + 6 5PY 0.00000 0.00048 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.38658 0.66721 + 8 6PX 2.09379 0.00000 -1.46195 0.00000 0.00000 + 9 6PY 0.00000 -1.46195 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.59936 1.70374 + 11 7PX 0.26254 0.00000 -0.11693 0.00000 0.00000 + 12 7PY 0.00000 -0.11693 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 -0.06913 0.71960 + 14 8D 0 0.00000 0.00000 0.00000 0.04612 0.16636 + 15 8D+1 -0.01573 0.00000 -0.07866 0.00000 0.00000 + 16 8D-1 0.00000 -0.07866 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -1.37084 -1.02396 + 20 9D+1 -0.81768 0.00000 1.33746 0.00000 0.00000 + 21 9D-1 0.00000 1.33746 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 0.25356 0.10030 + 25 2S 0.00000 0.00000 0.00000 2.31452 1.41073 + 26 3S 0.00000 0.00000 0.00000 -3.96571 2.47632 + 27 4S 0.00000 0.00000 0.00000 -0.59086 0.51581 + 28 5PX -0.41536 0.00000 0.57539 0.00000 0.00000 + 29 5PY 0.00000 0.57539 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.33691 1.18134 + 31 6PX -1.19992 0.00000 1.16323 0.00000 0.00000 + 32 6PY 0.00000 1.16323 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -3.23205 0.99343 + 34 7PX -0.06328 0.00000 -0.14285 0.00000 0.00000 + 35 7PY 0.00000 -0.14285 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.03944 -0.16181 + 37 8D 0 0.00000 0.00000 0.00000 -0.57861 1.19786 + 38 8D+1 0.16195 0.00000 1.46447 0.00000 0.00000 + 39 8D-1 0.00000 1.46447 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -1.30077 -0.37472 + 43 9D+1 -1.06609 0.00000 0.14621 0.00000 0.00000 + 44 9D-1 0.00000 0.14621 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.98784 3.55008 3.55008 3.67068 3.67068 + 1 1 O 1S -0.09113 0.00000 0.00000 0.00000 0.00000 + 2 2S -2.19086 0.00000 0.00000 0.00000 0.00000 + 3 3S 5.20226 0.00000 0.00000 0.00000 0.00000 + 4 4S 2.66633 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.10276 + 6 5PY 0.00000 0.00000 0.00000 -0.10276 0.00000 + 7 5PZ 0.49618 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.26546 + 9 6PY 0.00000 0.00000 0.00000 0.26546 0.00000 + 10 6PZ -2.89018 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.44951 + 12 7PY 0.00000 0.00000 0.00000 0.44951 0.00000 + 13 7PZ -0.43003 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.30614 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.23406 + 16 8D-1 0.00000 0.00000 0.00000 1.23406 0.00000 + 17 8D+2 0.00000 0.00000 1.18485 0.00000 0.00000 + 18 8D-2 0.00000 1.18485 0.00000 0.00000 0.00000 + 19 9D 0 1.32008 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.72448 + 21 9D-1 0.00000 0.00000 0.00000 -0.72448 0.00000 + 22 9D+2 0.00000 0.00000 -0.67756 0.00000 0.00000 + 23 9D-2 0.00000 -0.67756 0.00000 0.00000 0.00000 + 24 2 C 1S -0.24859 0.00000 0.00000 0.00000 0.00000 + 25 2S -1.50445 0.00000 0.00000 0.00000 0.00000 + 26 3S -3.87563 0.00000 0.00000 0.00000 0.00000 + 27 4S -1.14732 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.04820 + 29 5PY 0.00000 0.00000 0.00000 0.04820 0.00000 + 30 5PZ -0.77603 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.51773 + 32 6PY 0.00000 0.00000 0.00000 -0.51773 0.00000 + 33 6PZ -2.15299 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.17822 + 35 7PY 0.00000 0.00000 0.00000 -0.17822 0.00000 + 36 7PZ -0.22226 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.53830 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.33693 + 39 8D-1 0.00000 0.00000 0.00000 0.33693 0.00000 + 40 8D+2 0.00000 0.00000 -0.07103 0.00000 0.00000 + 41 8D-2 0.00000 -0.07103 0.00000 0.00000 0.00000 + 42 9D 0 -0.68032 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.40156 + 44 9D-1 0.00000 0.00000 0.00000 -0.40156 0.00000 + 45 9D+2 0.00000 0.00000 0.20965 0.00000 0.00000 + 46 9D-2 0.00000 0.20965 0.00000 0.00000 0.00000 + 46 + V + Eigenvalues -- 4.03526 + 1 1 O 1S -0.06355 + 2 2S -0.70037 + 3 3S 3.71233 + 4 4S 1.68388 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ -0.23581 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -1.73777 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -0.05054 + 14 8D 0 1.27536 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 -0.19404 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 C 1S -0.01481 + 25 2S -0.78885 + 26 3S -2.82751 + 27 4S -0.77319 + 28 5PX 0.00000 + 29 5PY 0.00000 + 30 5PZ -1.14947 + 31 6PX 0.00000 + 32 6PY 0.00000 + 33 6PZ -1.88139 + 34 7PX 0.00000 + 35 7PY 0.00000 + 36 7PZ -0.18123 + 37 8D 0 -0.54322 + 38 8D+1 0.00000 + 39 8D-1 0.00000 + 40 8D+2 0.00000 + 41 8D-2 0.00000 + 42 9D 0 -0.45533 + 43 9D+1 0.00000 + 44 9D-1 0.00000 + 45 9D+2 0.00000 + 46 9D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04559 + 2 2S -0.09256 0.23402 + 3 3S -0.12505 0.24970 0.30570 + 4 4S -0.00551 0.00758 0.03669 0.02365 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.30060 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.01817 0.04050 0.15481 0.08803 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.20115 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01670 0.04373 0.08911 0.03480 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02067 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00338 0.00753 0.00397 -0.00282 0.00000 + 14 8D 0 -0.00190 0.00474 -0.00150 -0.00490 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01504 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00256 -0.00672 -0.00391 0.00276 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01256 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00615 -0.00972 0.00526 0.00602 0.00000 + 25 2S -0.00982 0.01451 -0.03550 -0.01848 0.00000 + 26 3S 0.01803 -0.03340 -0.05716 0.00746 0.00000 + 27 4S 0.00237 -0.00309 -0.00842 -0.00238 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.15967 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.03600 0.07746 0.01278 -0.06643 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.05332 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00185 0.00562 -0.00795 -0.01863 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00288 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00040 -0.00044 -0.00239 -0.00190 0.00000 + 37 8D 0 -0.00769 0.01474 0.00540 -0.00819 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.03077 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00488 -0.00723 -0.00605 0.00106 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00570 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.30060 + 7 5PZ 0.00000 0.33727 + 8 6PX 0.00000 0.00000 0.13460 + 9 6PY 0.20115 0.00000 0.00000 0.13460 + 10 6PZ 0.00000 0.13402 0.00000 0.00000 0.05667 + 11 7PX 0.00000 0.00000 0.01383 0.00000 0.00000 + 12 7PY 0.02067 0.00000 0.00000 0.01383 0.00000 + 13 7PZ 0.00000 -0.01059 0.00000 0.00000 -0.00313 + 14 8D 0 0.00000 -0.01851 0.00000 0.00000 -0.00651 + 15 8D+1 0.00000 0.00000 -0.01006 0.00000 0.00000 + 16 8D-1 -0.01504 0.00000 0.00000 -0.01006 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00928 0.00000 0.00000 0.00280 + 20 9D+1 0.00000 0.00000 -0.00840 0.00000 0.00000 + 21 9D-1 -0.01256 0.00000 0.00000 -0.00840 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.04280 0.00000 0.00000 0.01906 + 25 2S 0.00000 -0.11060 0.00000 0.00000 -0.03739 + 26 3S 0.00000 -0.02305 0.00000 0.00000 -0.00906 + 27 4S 0.00000 -0.01255 0.00000 0.00000 -0.00492 + 28 5PX 0.00000 0.00000 0.10685 0.00000 0.00000 + 29 5PY 0.15967 0.00000 0.00000 0.10685 0.00000 + 30 5PZ 0.00000 -0.22044 0.00000 0.00000 -0.07725 + 31 6PX 0.00000 0.00000 0.03568 0.00000 0.00000 + 32 6PY 0.05332 0.00000 0.00000 0.03568 0.00000 + 33 6PZ 0.00000 -0.05474 0.00000 0.00000 -0.02149 + 34 7PX 0.00000 0.00000 -0.00193 0.00000 0.00000 + 35 7PY -0.00288 0.00000 0.00000 -0.00193 0.00000 + 36 7PZ 0.00000 -0.00647 0.00000 0.00000 -0.00259 + 37 8D 0 0.00000 -0.02927 0.00000 0.00000 -0.00952 + 38 8D+1 0.00000 0.00000 0.02059 0.00000 0.00000 + 39 8D-1 0.03077 0.00000 0.00000 0.02059 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00376 0.00000 0.00000 0.00056 + 43 9D+1 0.00000 0.00000 -0.00381 0.00000 0.00000 + 44 9D-1 -0.00570 0.00000 0.00000 -0.00381 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00142 + 12 7PY 0.00000 0.00142 + 13 7PZ 0.00000 0.00000 0.00068 + 14 8D 0 0.00000 0.00000 0.00085 0.00123 + 15 8D+1 -0.00103 0.00000 0.00000 0.00000 0.00075 + 16 8D-1 0.00000 -0.00103 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00057 -0.00074 0.00000 + 20 9D+1 -0.00086 0.00000 0.00000 0.00000 0.00063 + 21 9D-1 0.00000 -0.00086 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.00252 -0.00255 0.00000 + 25 2S 0.00000 0.00000 0.00545 0.00723 0.00000 + 26 3S 0.00000 0.00000 0.00065 0.00071 0.00000 + 27 4S 0.00000 0.00000 0.00041 0.00067 0.00000 + 28 5PX 0.01098 0.00000 0.00000 0.00000 -0.00799 + 29 5PY 0.00000 0.01098 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.01028 0.01504 0.00000 + 31 6PX 0.00367 0.00000 0.00000 0.00000 -0.00267 + 32 6PY 0.00000 0.00367 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00183 0.00325 0.00000 + 34 7PX -0.00020 0.00000 0.00000 0.00000 0.00014 + 35 7PY 0.00000 -0.00020 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00020 0.00036 0.00000 + 37 8D 0 0.00000 0.00000 0.00159 0.00215 0.00000 + 38 8D+1 0.00212 0.00000 0.00000 0.00000 -0.00154 + 39 8D-1 0.00000 0.00212 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00042 -0.00044 0.00000 + 43 9D+1 -0.00039 0.00000 0.00000 0.00000 0.00029 + 44 9D-1 0.00000 -0.00039 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00075 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00062 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00052 + 21 9D-1 0.00063 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.00274 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00528 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00003 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00667 + 29 5PY -0.00799 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.01244 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00223 + 32 6PY -0.00267 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00347 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00012 + 35 7PY 0.00014 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00027 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00155 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00129 + 39 8D-1 -0.00154 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00036 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00024 + 44 9D-1 0.00029 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00052 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 1.04004 + 25 2S 0.00000 0.00000 0.00000 -0.07957 0.22329 + 26 3S 0.00000 0.00000 0.00000 -0.10357 0.22700 + 27 4S 0.00000 0.00000 0.00000 -0.00766 0.01883 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00667 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.02738 -0.04388 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00223 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.02418 -0.05178 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00012 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00060 -0.00136 + 37 8D 0 0.00000 0.00000 0.00000 -0.00100 0.00648 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00129 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00024 -0.00245 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00024 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.27758 + 27 4S 0.01922 0.00169 + 28 5PX 0.00000 0.00000 0.08481 + 29 5PY 0.00000 0.00000 0.00000 0.08481 + 30 5PZ -0.15584 -0.00300 0.00000 0.00000 0.28191 + 31 6PX 0.00000 0.00000 0.02832 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.02832 0.00000 + 33 6PZ -0.08458 -0.00383 0.00000 0.00000 0.09135 + 34 7PX 0.00000 0.00000 -0.00153 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.00153 0.00000 + 36 7PZ -0.00388 -0.00005 0.00000 0.00000 0.00685 + 37 8D 0 -0.00699 0.00053 0.00000 0.00000 0.03121 + 38 8D+1 0.00000 0.00000 0.01635 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.01635 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00047 -0.00011 0.00000 0.00000 -0.00578 + 43 9D+1 0.00000 0.00000 -0.00303 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00303 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.00946 + 32 6PY 0.00000 0.00946 + 33 6PZ 0.00000 0.00000 0.03720 + 34 7PX -0.00051 0.00000 0.00000 0.00003 + 35 7PY 0.00000 -0.00051 0.00000 0.00000 0.00003 + 36 7PZ 0.00000 0.00000 0.00243 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00780 0.00000 0.00000 + 38 8D+1 0.00546 0.00000 0.00000 -0.00030 0.00000 + 39 8D-1 0.00000 0.00546 0.00000 0.00000 -0.00030 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00091 0.00000 0.00000 + 43 9D+1 -0.00101 0.00000 0.00000 0.00005 0.00000 + 44 9D-1 0.00000 -0.00101 0.00000 0.00000 0.00005 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00019 + 37 8D 0 0.00069 0.00416 + 38 8D+1 0.00000 0.00000 0.00315 + 39 8D-1 0.00000 0.00000 0.00000 0.00315 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00008 -0.00094 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.00058 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00058 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00030 + 43 9D+1 0.00000 0.00000 0.00011 + 44 9D-1 0.00000 0.00000 0.00000 0.00011 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04559 + 2 2S -0.09256 0.23402 + 3 3S -0.12505 0.24970 0.30570 + 4 4S -0.00551 0.00758 0.03669 0.02365 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.30060 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.01817 0.04050 0.15481 0.08803 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.20115 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01670 0.04373 0.08911 0.03480 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02067 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00338 0.00753 0.00397 -0.00282 0.00000 + 14 8D 0 -0.00190 0.00474 -0.00150 -0.00490 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01504 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00256 -0.00672 -0.00391 0.00276 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01256 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00615 -0.00972 0.00526 0.00602 0.00000 + 25 2S -0.00982 0.01451 -0.03550 -0.01848 0.00000 + 26 3S 0.01803 -0.03340 -0.05716 0.00746 0.00000 + 27 4S 0.00237 -0.00309 -0.00842 -0.00238 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.15967 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.03600 0.07746 0.01278 -0.06643 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.05332 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00185 0.00562 -0.00795 -0.01863 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00288 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00040 -0.00044 -0.00239 -0.00190 0.00000 + 37 8D 0 -0.00769 0.01474 0.00540 -0.00819 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.03077 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00488 -0.00723 -0.00605 0.00106 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00570 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.30060 + 7 5PZ 0.00000 0.33727 + 8 6PX 0.00000 0.00000 0.13460 + 9 6PY 0.20115 0.00000 0.00000 0.13460 + 10 6PZ 0.00000 0.13402 0.00000 0.00000 0.05667 + 11 7PX 0.00000 0.00000 0.01383 0.00000 0.00000 + 12 7PY 0.02067 0.00000 0.00000 0.01383 0.00000 + 13 7PZ 0.00000 -0.01059 0.00000 0.00000 -0.00313 + 14 8D 0 0.00000 -0.01851 0.00000 0.00000 -0.00651 + 15 8D+1 0.00000 0.00000 -0.01006 0.00000 0.00000 + 16 8D-1 -0.01504 0.00000 0.00000 -0.01006 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00928 0.00000 0.00000 0.00280 + 20 9D+1 0.00000 0.00000 -0.00840 0.00000 0.00000 + 21 9D-1 -0.01256 0.00000 0.00000 -0.00840 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.04280 0.00000 0.00000 0.01906 + 25 2S 0.00000 -0.11060 0.00000 0.00000 -0.03739 + 26 3S 0.00000 -0.02305 0.00000 0.00000 -0.00906 + 27 4S 0.00000 -0.01255 0.00000 0.00000 -0.00492 + 28 5PX 0.00000 0.00000 0.10685 0.00000 0.00000 + 29 5PY 0.15967 0.00000 0.00000 0.10685 0.00000 + 30 5PZ 0.00000 -0.22044 0.00000 0.00000 -0.07725 + 31 6PX 0.00000 0.00000 0.03568 0.00000 0.00000 + 32 6PY 0.05332 0.00000 0.00000 0.03568 0.00000 + 33 6PZ 0.00000 -0.05474 0.00000 0.00000 -0.02149 + 34 7PX 0.00000 0.00000 -0.00193 0.00000 0.00000 + 35 7PY -0.00288 0.00000 0.00000 -0.00193 0.00000 + 36 7PZ 0.00000 -0.00647 0.00000 0.00000 -0.00259 + 37 8D 0 0.00000 -0.02927 0.00000 0.00000 -0.00952 + 38 8D+1 0.00000 0.00000 0.02059 0.00000 0.00000 + 39 8D-1 0.03077 0.00000 0.00000 0.02059 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00376 0.00000 0.00000 0.00056 + 43 9D+1 0.00000 0.00000 -0.00381 0.00000 0.00000 + 44 9D-1 -0.00570 0.00000 0.00000 -0.00381 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00142 + 12 7PY 0.00000 0.00142 + 13 7PZ 0.00000 0.00000 0.00068 + 14 8D 0 0.00000 0.00000 0.00085 0.00123 + 15 8D+1 -0.00103 0.00000 0.00000 0.00000 0.00075 + 16 8D-1 0.00000 -0.00103 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00057 -0.00074 0.00000 + 20 9D+1 -0.00086 0.00000 0.00000 0.00000 0.00063 + 21 9D-1 0.00000 -0.00086 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.00252 -0.00255 0.00000 + 25 2S 0.00000 0.00000 0.00545 0.00723 0.00000 + 26 3S 0.00000 0.00000 0.00065 0.00071 0.00000 + 27 4S 0.00000 0.00000 0.00041 0.00067 0.00000 + 28 5PX 0.01098 0.00000 0.00000 0.00000 -0.00799 + 29 5PY 0.00000 0.01098 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.01028 0.01504 0.00000 + 31 6PX 0.00367 0.00000 0.00000 0.00000 -0.00267 + 32 6PY 0.00000 0.00367 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00183 0.00325 0.00000 + 34 7PX -0.00020 0.00000 0.00000 0.00000 0.00014 + 35 7PY 0.00000 -0.00020 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00020 0.00036 0.00000 + 37 8D 0 0.00000 0.00000 0.00159 0.00215 0.00000 + 38 8D+1 0.00212 0.00000 0.00000 0.00000 -0.00154 + 39 8D-1 0.00000 0.00212 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00042 -0.00044 0.00000 + 43 9D+1 -0.00039 0.00000 0.00000 0.00000 0.00029 + 44 9D-1 0.00000 -0.00039 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00075 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00062 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00052 + 21 9D-1 0.00063 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.00274 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00528 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00003 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00667 + 29 5PY -0.00799 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.01244 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00223 + 32 6PY -0.00267 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00347 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00012 + 35 7PY 0.00014 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00027 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00155 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00129 + 39 8D-1 -0.00154 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00036 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00024 + 44 9D-1 0.00029 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00052 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 1.04004 + 25 2S 0.00000 0.00000 0.00000 -0.07957 0.22329 + 26 3S 0.00000 0.00000 0.00000 -0.10357 0.22700 + 27 4S 0.00000 0.00000 0.00000 -0.00766 0.01883 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00667 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.02738 -0.04388 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00223 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.02418 -0.05178 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00012 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00060 -0.00136 + 37 8D 0 0.00000 0.00000 0.00000 -0.00100 0.00648 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00129 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00024 -0.00245 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00024 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.27758 + 27 4S 0.01922 0.00169 + 28 5PX 0.00000 0.00000 0.08481 + 29 5PY 0.00000 0.00000 0.00000 0.08481 + 30 5PZ -0.15584 -0.00300 0.00000 0.00000 0.28191 + 31 6PX 0.00000 0.00000 0.02832 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.02832 0.00000 + 33 6PZ -0.08458 -0.00383 0.00000 0.00000 0.09135 + 34 7PX 0.00000 0.00000 -0.00153 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.00153 0.00000 + 36 7PZ -0.00388 -0.00005 0.00000 0.00000 0.00685 + 37 8D 0 -0.00699 0.00053 0.00000 0.00000 0.03121 + 38 8D+1 0.00000 0.00000 0.01635 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.01635 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00047 -0.00011 0.00000 0.00000 -0.00578 + 43 9D+1 0.00000 0.00000 -0.00303 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00303 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.00946 + 32 6PY 0.00000 0.00946 + 33 6PZ 0.00000 0.00000 0.03720 + 34 7PX -0.00051 0.00000 0.00000 0.00003 + 35 7PY 0.00000 -0.00051 0.00000 0.00000 0.00003 + 36 7PZ 0.00000 0.00000 0.00243 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00780 0.00000 0.00000 + 38 8D+1 0.00546 0.00000 0.00000 -0.00030 0.00000 + 39 8D-1 0.00000 0.00546 0.00000 0.00000 -0.00030 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00091 0.00000 0.00000 + 43 9D+1 -0.00101 0.00000 0.00000 0.00005 0.00000 + 44 9D-1 0.00000 -0.00101 0.00000 0.00000 0.00005 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00019 + 37 8D 0 0.00069 0.00416 + 38 8D+1 0.00000 0.00000 0.00315 + 39 8D-1 0.00000 0.00000 0.00000 0.00315 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00008 -0.00094 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.00058 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00058 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00030 + 43 9D+1 0.00000 0.00000 0.00011 + 44 9D-1 0.00000 0.00000 0.00000 0.00011 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09119 + 2 2S -0.04169 0.46805 + 3 3S -0.04597 0.39563 0.61140 + 4 4S -0.00077 0.00588 0.05354 0.04729 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.60119 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.20166 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00540 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00028 0.00080 0.00092 0.00000 + 25 2S -0.00061 0.00628 -0.02910 -0.01561 0.00000 + 26 3S 0.00206 -0.02102 -0.06580 0.01071 0.00000 + 27 4S 0.00018 -0.00139 -0.00788 -0.00396 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.03699 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00434 0.05079 0.00953 -0.01758 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.01727 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00035 0.00509 -0.01018 -0.01548 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00035 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00002 -0.00015 -0.00160 -0.00176 0.00000 + 37 8D 0 -0.00205 0.01329 0.00303 -0.00059 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01841 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00085 -0.00541 -0.00495 0.00029 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00270 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.60119 + 7 5PZ 0.00000 0.67454 + 8 6PX 0.00000 0.00000 0.26921 + 9 6PY 0.20166 0.00000 0.00000 0.26921 + 10 6PZ 0.00000 0.13436 0.00000 0.00000 0.11335 + 11 7PX 0.00000 0.00000 0.01579 0.00000 0.00000 + 12 7PY 0.00540 0.00000 0.00000 0.01579 0.00000 + 13 7PZ 0.00000 -0.00277 0.00000 0.00000 -0.00358 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00265 0.00000 0.00000 -0.00641 + 25 2S 0.00000 0.05193 0.00000 0.00000 0.04519 + 26 3S 0.00000 0.00651 0.00000 0.00000 0.00890 + 27 4S 0.00000 0.00081 0.00000 0.00000 0.00158 + 28 5PX 0.00000 0.00000 0.06887 0.00000 0.00000 + 29 5PY 0.03699 0.00000 0.00000 0.06887 0.00000 + 30 5PZ 0.00000 0.13418 0.00000 0.00000 0.03652 + 31 6PX 0.00000 0.00000 0.04092 0.00000 0.00000 + 32 6PY 0.01727 0.00000 0.00000 0.04092 0.00000 + 33 6PZ 0.00000 0.00394 0.00000 0.00000 -0.00263 + 34 7PX 0.00000 0.00000 -0.00120 0.00000 0.00000 + 35 7PY -0.00035 0.00000 0.00000 -0.00120 0.00000 + 36 7PZ 0.00000 -0.00050 0.00000 0.00000 -0.00109 + 37 8D 0 0.00000 0.01449 0.00000 0.00000 -0.00141 + 38 8D+1 0.00000 0.00000 0.01627 0.00000 0.00000 + 39 8D-1 0.01841 0.00000 0.00000 0.01627 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00080 0.00000 0.00000 0.00044 + 43 9D+1 0.00000 0.00000 -0.00469 0.00000 0.00000 + 44 9D-1 -0.00270 0.00000 0.00000 -0.00469 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00284 + 12 7PY 0.00000 0.00284 + 13 7PZ 0.00000 0.00000 0.00135 + 14 8D 0 0.00000 0.00000 0.00000 0.00246 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00151 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00076 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00065 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00040 -0.00032 0.00000 + 25 2S 0.00000 0.00000 -0.00433 0.00283 0.00000 + 26 3S 0.00000 0.00000 -0.00072 0.00007 0.00000 + 27 4S 0.00000 0.00000 -0.00032 0.00000 0.00000 + 28 5PX 0.00438 0.00000 0.00000 0.00000 0.00315 + 29 5PY 0.00000 0.00438 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00180 0.00656 0.00000 + 31 6PX 0.00488 0.00000 0.00000 0.00000 0.00049 + 32 6PY 0.00000 0.00488 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00139 -0.00027 0.00000 + 34 7PX -0.00032 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -0.00032 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00025 -0.00001 0.00000 + 37 8D 0 0.00000 0.00000 0.00022 0.00021 0.00000 + 38 8D+1 0.00035 0.00000 0.00000 0.00000 0.00105 + 39 8D-1 0.00000 0.00035 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00026 0.00001 0.00000 + 43 9D+1 -0.00027 0.00000 0.00000 0.00000 -0.00001 + 44 9D-1 0.00000 -0.00027 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00151 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00123 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00105 + 21 9D-1 0.00065 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.00119 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00216 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00662 + 29 5PY 0.00315 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00177 + 32 6PY 0.00049 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00167 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00036 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00080 + 39 8D-1 0.00105 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00105 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 2.08009 + 25 2S 0.00000 0.00000 0.00000 -0.03281 0.44657 + 26 3S 0.00000 0.00000 0.00000 -0.03720 0.36339 + 27 4S 0.00000 0.00000 0.00000 -0.00114 0.01600 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00662 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00177 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00080 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.55515 + 27 4S 0.02948 0.00338 + 28 5PX 0.00000 0.00000 0.16963 + 29 5PY 0.00000 0.00000 0.00000 0.16963 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.56383 + 31 6PX 0.00000 0.00000 0.03006 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.03006 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.09697 + 34 7PX 0.00000 0.00000 -0.00047 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.00047 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00208 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.01891 + 32 6PY 0.00000 0.01891 + 33 6PZ 0.00000 0.00000 0.07441 + 34 7PX -0.00061 0.00000 0.00000 0.00006 + 35 7PY 0.00000 -0.00061 0.00000 0.00000 0.00006 + 36 7PZ 0.00000 0.00000 0.00292 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00038 + 37 8D 0 0.00000 0.00832 + 38 8D+1 0.00000 0.00000 0.00630 + 39 8D-1 0.00000 0.00000 0.00000 0.00630 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00094 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.00059 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00059 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00061 + 43 9D+1 0.00000 0.00000 0.00022 + 44 9D-1 0.00000 0.00000 0.00000 0.00022 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99922 0.99961 0.99961 0.00000 + 2 2S 0.87507 0.43753 0.43753 0.00000 + 3 3S 0.90845 0.45422 0.45422 0.00000 + 4 4S 0.06288 0.03144 0.03144 0.00000 + 5 5PX 0.87787 0.43894 0.43894 0.00000 + 6 5PY 0.87787 0.43894 0.43894 0.00000 + 7 5PZ 1.01564 0.50782 0.50782 0.00000 + 8 6PX 0.60682 0.30341 0.30341 0.00000 + 9 6PY 0.60682 0.30341 0.30341 0.00000 + 10 6PZ 0.32523 0.16262 0.16262 0.00000 + 11 7PX 0.03305 0.01652 0.01652 0.00000 + 12 7PY 0.03305 0.01652 0.01652 0.00000 + 13 7PZ -0.00656 -0.00328 -0.00328 0.00000 + 14 8D 0 0.01078 0.00539 0.00539 0.00000 + 15 8D+1 0.00682 0.00341 0.00341 0.00000 + 16 8D-1 0.00682 0.00341 0.00341 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00349 0.00174 0.00174 0.00000 + 20 9D+1 0.01088 0.00544 0.00544 0.00000 + 21 9D-1 0.01088 0.00544 0.00544 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 2.00020 1.00010 1.00010 0.00000 + 25 2S 0.84968 0.42484 0.42484 0.00000 + 26 3S 0.85367 0.42683 0.42683 0.00000 + 27 4S 0.03675 0.01838 0.01838 0.00000 + 28 5PX 0.31923 0.15962 0.15962 0.00000 + 29 5PY 0.31923 0.15962 0.15962 0.00000 + 30 5PZ 0.88036 0.44018 0.44018 0.00000 + 31 6PX 0.11369 0.05684 0.05684 0.00000 + 32 6PY 0.11369 0.05684 0.05684 0.00000 + 33 6PZ 0.15817 0.07909 0.07909 0.00000 + 34 7PX -0.00291 -0.00146 -0.00146 0.00000 + 35 7PY -0.00291 -0.00146 -0.00146 0.00000 + 36 7PZ 0.00059 0.00030 0.00030 0.00000 + 37 8D 0 0.03492 0.01746 0.01746 0.00000 + 38 8D+1 0.04258 0.02129 0.02129 0.00000 + 39 8D-1 0.04258 0.02129 0.02129 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00853 -0.00427 -0.00427 0.00000 + 43 9D+1 -0.00804 -0.00402 -0.00402 0.00000 + 44 9D-1 -0.00804 -0.00402 -0.00402 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.644218 0.620868 + 2 C 0.620868 5.114046 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.000000 0.000000 + 2 C 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.265086 0.000000 + 2 C 0.265086 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.265086 0.000000 + 2 C 0.265086 0.000000 + Electronic spatial extent (au): = 40.1104 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2725 Tot= 0.2725 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.2557 YY= -10.2557 ZZ= -12.3763 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.7069 YY= 0.7069 ZZ= -1.4137 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2964 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.0151 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.0151 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.1050 YYYY= -9.1050 ZZZZ= -37.6695 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.0350 XXZZ= -7.1232 YYZZ= -7.1232 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.246020865323D+01 E-N=-3.105383597607D+02 KE= 1.125577582418D+02 + Symmetry A1 KE= 1.046505975204D+02 + Symmetry A2 KE= 6.806201274515D-51 + Symmetry B1 KE= 3.953580360696D+00 + Symmetry B2 KE= 3.953580360696D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.678554 29.200397 + 2 O -11.374899 16.041993 + 3 O -1.528094 2.894328 + 4 O -0.808079 2.620190 + 5 O -0.639867 1.976790 + 6 O -0.639867 1.976790 + 7 O -0.554994 1.568390 + 8 V 0.078818 0.367927 + 9 V 0.078818 0.367927 + 10 V 0.081379 0.163976 + 11 V 0.105608 0.186210 + 12 V 0.170201 1.055345 + 13 V 0.170201 1.055345 + 14 V 0.225220 0.310880 + 15 V 0.247905 0.570071 + 16 V 0.247905 0.570071 + 17 V 0.334983 0.665499 + 18 V 0.433832 0.523111 + 19 V 0.433832 0.523111 + 20 V 0.522353 0.927223 + 21 V 0.602587 0.917596 + 22 V 0.602587 0.917596 + 23 V 0.697458 1.227001 + 24 V 0.746385 1.700165 + 25 V 0.746385 1.700165 + 26 V 0.939873 2.429817 + 27 V 1.054305 1.283080 + 28 V 1.054305 1.283080 + 29 V 1.057466 2.637401 + 30 V 1.206757 2.193456 + 31 V 1.206757 2.193456 + 32 V 1.426702 3.204926 + 33 V 1.652607 2.210850 + 34 V 1.652607 2.210850 + 35 V 1.670957 3.893285 + 36 V 1.670957 3.893285 + 37 V 1.966273 2.651868 + 38 V 1.966273 2.651868 + 39 V 2.137794 3.386328 + 40 V 2.230852 4.539761 + 41 V 2.987837 5.088842 + 42 V 3.550084 4.838402 + 43 V 3.550084 4.838402 + 44 V 3.670677 5.038443 + 45 V 3.670677 5.038443 + 46 V 4.035261 6.029181 + Total kinetic energy from orbitals= 1.125577582418D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:16:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1O1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\O\C,1,1.1309114\\Version=ES64L-G09RevD.01\State=1-SG\HF=-11 + 2.7544463\MP2=-113.0589592\MP3=-113.0573868\PUHF=-112.7544463\PMP2-0=- + 113.0589592\MP4SDQ=-113.0675845\CCSD=-113.0653969\CCSD(T)=-113.0778499 + \RMSD=2.407e-09\PG=C*V [C*(C1O1)]\\@ + + + IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. + THEN GIVE UP; + THERE'S NO USE BEING A DAMN FOOL ABOUT IT. + + -- W. C. FIELDS + Job cpu time: 0 days 0 hours 0 minutes 46.4 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:16:47 2019. diff --git a/G09/Small_core/Molecules/avdz/CO.xyz b/G09/Small_core/Molecules/avdz/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Small_core/Molecules/avdz/CO2.inp b/G09/Small_core/Molecules/avdz/CO2.inp new file mode 100644 index 0000000..a819fc6 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Small_core/Molecules/avdz/CO2.out b/G09/Small_core/Molecules/avdz/CO2.out new file mode 100644 index 0000000..be31be4 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CO2.out @@ -0,0 +1,3536 @@ + Entering Gaussian System, Link 0=g09 + Input=CO2.inp + Output=CO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7138.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7139. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:16:48 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 R + X 1 1. 2 90. + O 1 R 3 90. 2 180. 0 + Variables: + R 1.16288 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 16 + AtmWgt= 12.0000000 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 8.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 15:16:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.162879 0.000000 + 3 O 1.162879 2.325759 0.000000 + Stoichiometry CO2 + Framework group D*H[O(C),C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023 + Leave Link 202 at Fri Apr 5 15:16:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 75 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 2.197523704958 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 2.197523704958 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 2.197523704958 + 0.3320000000D+00 0.1000000000D+01 + Atom O3 Shell 19 S 7 bf 47 - 47 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 20 S 7 bf 48 - 48 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 22 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.197523704958 + 0.7896000000D-01 0.1000000000D+01 + Atom O3 Shell 23 P 3 bf 51 - 53 0.000000000000 0.000000000000 -2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 24 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 25 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.197523704958 + 0.6856000000D-01 0.1000000000D+01 + Atom O3 Shell 26 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 27 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.197523704958 + 0.3320000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of AG symmetry. + There are 4 symmetry adapted cartesian basis functions of B1G symmetry. + There are 7 symmetry adapted cartesian basis functions of B2G symmetry. + There are 7 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 4 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 14 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 69 basis functions, 129 primitive gaussians, 75 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.2473807728 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:16:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 69 RedAO= T EigKep= 2.75D-03 NBF= 19 4 7 7 2 14 8 8 + NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 19 4 7 7 2 14 8 8 + Leave Link 302 at Fri Apr 5 15:16:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:16:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -187.673168976661 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) + (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) + (DLTU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (PIU) + (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (PIU) + (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU) + (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) + (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 15:16:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3821953. + IVT= 36713 IEndB= 36713 NGot= 33554432 MDV= 32734685 + LenX= 32734685 LenY= 32728619 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -187.592611748308 + DIIS: error= 5.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -187.592611748308 IErMin= 1 ErrMin= 5.05D-02 + ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-01 BMatP= 1.42D-01 + IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.579 Goal= None Shift= 0.000 + GapD= 0.579 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.19D-03 MaxDP=7.29D-02 OVMax= 7.38D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -187.640501708017 Delta-E= -0.047889959708 Rises=F Damp=F + DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -187.640501708017 IErMin= 2 ErrMin= 2.02D-02 + ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.42D-01 + IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 + Coeff-Com: 0.272D+00 0.728D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.217D+00 0.783D+00 + Gap= 0.613 Goal= None Shift= 0.000 + RMSDP=1.83D-03 MaxDP=3.06D-02 DE=-4.79D-02 OVMax= 5.22D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -187.659424343585 Delta-E= -0.018922635568 Rises=F Damp=F + DIIS: error= 8.97D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -187.659424343585 IErMin= 3 ErrMin= 8.97D-03 + ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 3.04D-02 + IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02 + Coeff-Com: -0.384D-01 0.242D+00 0.797D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.349D-01 0.220D+00 0.815D+00 + Gap= 0.601 Goal= None Shift= 0.000 + RMSDP=5.54D-04 MaxDP=1.14D-02 DE=-1.89D-02 OVMax= 1.05D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -187.662267833096 Delta-E= -0.002843489511 Rises=F Damp=F + DIIS: error= 7.03D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -187.662267833096 IErMin= 4 ErrMin= 7.03D-04 + ErrMax= 7.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 4.44D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.03D-03 + Coeff-Com: -0.383D-02-0.136D-01 0.111D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.380D-02-0.135D-01 0.110D-01 0.101D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=7.91D-05 MaxDP=1.69D-03 DE=-2.84D-03 OVMax= 2.63D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -187.662307290013 Delta-E= -0.000039456918 Rises=F Damp=F + DIIS: error= 3.50D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -187.662307290013 IErMin= 5 ErrMin= 3.50D-04 + ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 2.43D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.50D-03 + Coeff-Com: 0.322D-02-0.176D-01-0.810D-01-0.289D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.321D-02-0.176D-01-0.807D-01-0.288D-01 0.112D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=3.82D-05 MaxDP=8.85D-04 DE=-3.95D-05 OVMax= 8.07D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -187.662312151035 Delta-E= -0.000004861021 Rises=F Damp=F + DIIS: error= 4.61D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -187.662312151035 IErMin= 6 ErrMin= 4.61D-05 + ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01 + Coeff: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=7.68D-06 MaxDP=1.47D-04 DE=-4.86D-06 OVMax= 2.08D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -187.662312335790 Delta-E= -0.000000184755 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -187.662312335790 IErMin= 7 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 8.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00 + Coeff: 0.131D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.88D-05 DE=-1.85D-07 OVMax= 2.96D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -187.662312339146 Delta-E= -0.000000003357 Rises=F Damp=F + DIIS: error= 5.57D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -187.662312339146 IErMin= 8 ErrMin= 5.57D-07 + ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01 + Coeff-Com: -0.298D+00 0.124D+01 + Coeff: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01 + Coeff: -0.298D+00 0.124D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=1.70D-06 DE=-3.36D-09 OVMax= 2.52D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -187.662312339181 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 5.93D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -187.662312339181 IErMin= 9 ErrMin= 5.93D-08 + ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01 + Coeff-Com: 0.491D-01-0.262D+00 0.122D+01 + Coeff: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01 + Coeff: 0.491D-01-0.262D+00 0.122D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=9.03D-08 DE=-3.51D-11 OVMax= 2.20D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -187.662312339182 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.69D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -187.662312339182 IErMin=10 ErrMin= 6.69D-09 + ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 1.99D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03 + Coeff-Com: -0.626D-03 0.818D-02-0.120D+00 0.111D+01 + Coeff: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03 + Coeff: -0.626D-03 0.818D-02-0.120D+00 0.111D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=9.04D-10 MaxDP=1.06D-08 DE=-3.98D-13 OVMax= 1.57D-08 + + SCF Done: E(ROHF) = -187.662312339 A.U. after 10 cycles + NFock= 10 Conv=0.90D-09 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.872930054108D+02 PE=-5.593205056044D+02 EE= 1.261178070816D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:16:49 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 69 + NBasis= 69 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 69 NOA= 11 NOB= 11 NVA= 58 NVB= 58 + + **** Warning!!: The largest alpha MO coefficient is 0.10305265D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10305265D+02 + + Singles contribution to E2= -0.5331617801D-16 + Leave Link 801 at Fri Apr 5 15:16:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 11 LenV= 33282972 + LASXX= 211128 LTotXX= 211128 LenRXX= 441136 + LTotAB= 230008 MaxLAS= 1302444 LenRXY= 0 + NonZer= 652264 LenScr= 1441792 LnRSAI= 1302444 + LnScr1= 2359296 LExtra= 0 Total= 5544668 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 11. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 11 LenV= 33282972 + LASXX= 211128 LTotXX= 211128 LenRXX= 371808 + LTotAB= 160680 MaxLAS= 1302444 LenRXY= 0 + NonZer= 582936 LenScr= 1441792 LnRSAI= 1302444 + LnScr1= 2359296 LExtra= 0 Total= 5475340 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 11. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2194022772D-01 E2= -0.7209762673D-01 + alpha-beta T2 = 0.1087792104D+00 E2= -0.3698956294D+00 + beta-beta T2 = 0.2194022772D-01 E2= -0.7209762673D-01 + ANorm= 0.1073619889D+01 + E2 = -0.5140908829D+00 EUMP2 = -0.18817640322204D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.18766231234D+03 E(PMP2)= -0.18817640322D+03 + Leave Link 804 at Fri Apr 5 15:16:51 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3748581. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + MP4(R+Q)= -0.46984989D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1995772D-01 conv= 1.00D-05. + RLE energy= -0.5045014042 + E3= 0.14470253D-01 EROMP3= -0.18816193297D+03 + E4(SDQ)= -0.12808786D-01 ROMP4(SDQ)= -0.18817474176D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.50431913 E(Corr)= -188.16663147 + NORM(A)= 0.10700839D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 6.6136838D-01 conv= 1.00D-05. + RLE energy= -0.4994588275 + DE(Corr)= -0.48973484 E(CORR)= -188.15204718 Delta= 1.46D-02 + NORM(A)= 0.10680328D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 4.1819829D-01 conv= 1.00D-05. + RLE energy= -0.5057874315 + DE(Corr)= -0.49645022 E(CORR)= -188.15876256 Delta=-6.72D-03 + NORM(A)= 0.10706742D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 3.8497339D-01 conv= 1.00D-05. + RLE energy= -0.5099428521 + DE(Corr)= -0.49734729 E(CORR)= -188.15965963 Delta=-8.97D-04 + NORM(A)= 0.10829713D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 2.5200945D-01 conv= 1.00D-05. + RLE energy= -0.5090617252 + DE(Corr)= -0.51635722 E(CORR)= -188.17866956 Delta=-1.90D-02 + NORM(A)= 0.10767301D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 4.1322344D-02 conv= 1.00D-05. + RLE energy= -0.5090478509 + DE(Corr)= -0.50783615 E(CORR)= -188.17014848 Delta= 8.52D-03 + NORM(A)= 0.10775418D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 1.6357790D-03 conv= 1.00D-05. + RLE energy= -0.5090696884 + DE(Corr)= -0.50907959 E(CORR)= -188.17139193 Delta=-1.24D-03 + NORM(A)= 0.10775691D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 5.7643870D-04 conv= 1.00D-05. + RLE energy= -0.5090719819 + DE(Corr)= -0.50907203 E(CORR)= -188.17138436 Delta= 7.57D-06 + NORM(A)= 0.10775697D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 1.7091161D-04 conv= 1.00D-05. + RLE energy= -0.5090704833 + DE(Corr)= -0.50906954 E(CORR)= -188.17138188 Delta= 2.49D-06 + NORM(A)= 0.10775702D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 5.4184200D-05 conv= 1.00D-05. + RLE energy= -0.5090705121 + DE(Corr)= -0.50907094 E(CORR)= -188.17138328 Delta=-1.40D-06 + NORM(A)= 0.10775697D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 1.3816681D-05 conv= 1.00D-05. + RLE energy= -0.5090704529 + DE(Corr)= -0.50907038 E(CORR)= -188.17138272 Delta= 5.58D-07 + NORM(A)= 0.10775697D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 4.5643655D-06 conv= 1.00D-05. + RLE energy= -0.5090705173 + DE(Corr)= -0.50907052 E(CORR)= -188.17138286 Delta=-1.37D-07 + NORM(A)= 0.10775698D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 1.7054657D-06 conv= 1.00D-05. + RLE energy= -0.5090705254 + DE(Corr)= -0.50907051 E(CORR)= -188.17138285 Delta= 5.71D-09 + NORM(A)= 0.10775698D+01 + CI/CC converged in 13 iterations to DelEn= 5.71D-09 Conv= 1.00D-07 ErrA1= 1.71D-06 Conv= 1.00D-05 + Largest amplitude= 5.32D-02 + Time for triples= 143.74 seconds. + T4(CCSD)= -0.23456941D-01 + T5(CCSD)= 0.22745150D-02 + CCSD(T)= -0.18819256528D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:26:19 2019, MaxMem= 33554432 cpu: 162.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) + (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) + (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) + (DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) + (PIG) (PIG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -20.66403 -20.66400 -11.47825 -1.53655 -1.48361 + Alpha occ. eigenvalues -- -0.80401 -0.74583 -0.71523 -0.71523 -0.54460 + Alpha occ. eigenvalues -- -0.54460 + Alpha virt. eigenvalues -- 0.05481 0.08594 0.08594 0.09288 0.19917 + Alpha virt. eigenvalues -- 0.20450 0.20450 0.21369 0.21369 0.24930 + Alpha virt. eigenvalues -- 0.26860 0.29907 0.29907 0.36680 0.40328 + Alpha virt. eigenvalues -- 0.40328 0.50027 0.70150 0.70150 0.72438 + Alpha virt. eigenvalues -- 0.72438 0.72690 0.78736 0.94748 0.96825 + Alpha virt. eigenvalues -- 0.96825 1.08831 1.08831 1.10565 1.16517 + Alpha virt. eigenvalues -- 1.16517 1.31302 1.31302 1.32366 1.58531 + Alpha virt. eigenvalues -- 1.61854 1.61854 1.77724 1.77724 1.77730 + Alpha virt. eigenvalues -- 1.77730 1.91040 2.28610 2.28610 2.61488 + Alpha virt. eigenvalues -- 2.75848 2.80962 3.51753 3.51753 3.60908 + Alpha virt. eigenvalues -- 3.60908 3.63439 3.63439 3.70786 3.93483 + Alpha virt. eigenvalues -- 3.93483 4.06218 4.20509 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O + Eigenvalues -- -20.66403 -20.66400 -11.47825 -1.53655 -1.48361 + 1 1 C 1S 0.00000 0.00039 0.99792 -0.14566 0.00000 + 2 2S 0.00000 0.00141 0.02248 0.29327 0.00000 + 3 3S 0.00000 0.00586 0.00316 0.14244 0.00000 + 4 4S 0.00000 0.00085 0.00110 0.02363 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00031 0.00000 0.00000 0.00000 0.33918 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00826 0.00000 0.00000 0.00000 -0.03075 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00024 0.00000 0.00000 0.00000 0.00430 + 14 8D 0 0.00000 -0.00158 0.00307 0.06478 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00169 -0.00214 -0.00700 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.70516 0.70519 -0.00048 -0.13463 -0.14502 + 25 2S 0.01173 0.01214 0.00056 0.27245 0.30823 + 26 3S -0.00744 -0.00611 -0.00322 0.24380 0.28349 + 27 4S -0.00439 -0.00095 -0.00207 -0.02698 0.01422 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00141 -0.00179 -0.00030 -0.10237 -0.10619 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00238 0.00221 0.00488 -0.02235 -0.00784 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00136 -0.00003 0.00065 0.01288 -0.00426 + 37 8D 0 0.00015 0.00037 0.00034 0.01316 0.01583 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00018 -0.00079 -0.00216 -0.00078 -0.01875 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S -0.70516 0.70519 -0.00048 -0.13463 0.14502 + 48 2S -0.01173 0.01214 0.00056 0.27245 -0.30823 + 49 3S 0.00744 -0.00611 -0.00322 0.24380 -0.28349 + 50 4S 0.00439 -0.00095 -0.00207 -0.02698 -0.01422 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ -0.00141 0.00179 0.00030 0.10237 -0.10619 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00238 -0.00221 -0.00488 0.02235 -0.00784 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00136 0.00003 -0.00065 -0.01288 -0.00426 + 60 8D 0 -0.00015 0.00037 0.00034 0.01316 -0.01583 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00018 -0.00079 -0.00216 -0.00078 0.01875 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O + Eigenvalues -- -0.80401 -0.74583 -0.71523 -0.71523 -0.54460 + 1 1 C 1S 0.12801 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.31175 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.25930 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.05090 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.35870 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.35870 0.00000 + 7 5PZ 0.00000 0.39323 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.08837 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.08837 0.00000 + 10 6PZ 0.00000 0.04331 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.01012 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.01012 0.00000 + 13 7PZ 0.00000 0.00935 0.00000 0.00000 0.00000 + 14 8D 0 -0.03003 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.10001 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01752 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02243 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S -0.08444 0.06332 0.00000 0.00000 0.00000 + 25 2S 0.19263 -0.14087 0.00000 0.00000 0.00000 + 26 3S 0.33217 -0.27212 0.00000 0.00000 0.00000 + 27 4S 0.08653 -0.08545 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.35873 0.00000 0.44875 + 29 5PY 0.00000 0.00000 0.00000 0.35873 0.00000 + 30 5PZ 0.32839 -0.38546 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.23752 0.00000 0.29834 + 32 6PY 0.00000 0.00000 0.00000 0.23752 0.00000 + 33 6PZ 0.15539 -0.16549 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00856 0.00000 0.04206 + 35 7PY 0.00000 0.00000 0.00000 0.00856 0.00000 + 36 7PZ -0.00074 0.00238 0.00000 0.00000 0.00000 + 37 8D 0 -0.01561 0.02186 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 -0.02358 0.00000 -0.01366 + 39 8D-1 0.00000 0.00000 0.00000 -0.02358 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00600 -0.01062 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.02377 0.00000 -0.00470 + 44 9D-1 0.00000 0.00000 0.00000 -0.02377 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S -0.08444 -0.06332 0.00000 0.00000 0.00000 + 48 2S 0.19263 0.14087 0.00000 0.00000 0.00000 + 49 3S 0.33217 0.27212 0.00000 0.00000 0.00000 + 50 4S 0.08653 0.08545 0.00000 0.00000 0.00000 + 51 5PX 0.00000 0.00000 0.35873 0.00000 -0.44875 + 52 5PY 0.00000 0.00000 0.00000 0.35873 0.00000 + 53 5PZ -0.32839 -0.38546 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.23752 0.00000 -0.29834 + 55 6PY 0.00000 0.00000 0.00000 0.23752 0.00000 + 56 6PZ -0.15539 -0.16549 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00856 0.00000 -0.04206 + 58 7PY 0.00000 0.00000 0.00000 0.00856 0.00000 + 59 7PZ 0.00074 0.00238 0.00000 0.00000 0.00000 + 60 8D 0 -0.01561 -0.02186 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.02358 0.00000 -0.01366 + 62 8D-1 0.00000 0.00000 0.00000 0.02358 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00600 0.01062 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.02377 0.00000 -0.00470 + 67 9D-1 0.00000 0.00000 0.00000 0.02377 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (PIG)--O (SGG)--V (PIU)--V (PIU)--V (SGU)--V + Eigenvalues -- -0.54460 0.05481 0.08594 0.08594 0.09288 + 1 1 C 1S 0.00000 -0.00863 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00805 0.00000 0.00000 0.00000 + 3 3S 0.00000 1.36348 0.00000 0.00000 0.00000 + 4 4S 0.00000 3.69551 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.02325 0.00000 + 6 5PY 0.00000 0.00000 -0.02325 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.04567 + 8 6PX 0.00000 0.00000 0.00000 0.02987 0.00000 + 9 6PY 0.00000 0.00000 0.02987 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.82326 + 11 7PX 0.00000 0.00000 0.00000 1.96416 0.00000 + 12 7PY 0.00000 0.00000 1.96416 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 2.38480 + 14 8D 0 0.00000 0.01506 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.10001 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.15240 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.02243 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.03249 0.00000 0.00000 0.01778 + 25 2S 0.00000 -0.05511 0.00000 0.00000 -0.03099 + 26 3S 0.00000 -0.35028 0.00000 0.00000 -0.23293 + 27 4S 0.00000 -1.95247 0.00000 0.00000 -2.34429 + 28 5PX 0.00000 0.00000 0.00000 -0.07585 0.00000 + 29 5PY 0.44875 0.00000 -0.07585 0.00000 0.00000 + 30 5PZ 0.00000 0.03841 0.00000 0.00000 -0.04429 + 31 6PX 0.00000 0.00000 0.00000 -0.02825 0.00000 + 32 6PY 0.29834 0.00000 -0.02825 0.00000 0.00000 + 33 6PZ 0.00000 0.22891 0.00000 0.00000 0.13636 + 34 7PX 0.00000 0.00000 0.00000 -0.65586 0.00000 + 35 7PY 0.04206 0.00000 -0.65586 0.00000 0.00000 + 36 7PZ 0.00000 0.44493 0.00000 0.00000 0.19529 + 37 8D 0 0.00000 -0.00697 0.00000 0.00000 -0.00051 + 38 8D+1 0.00000 0.00000 0.00000 0.00140 0.00000 + 39 8D-1 -0.01366 0.00000 0.00140 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.05188 0.00000 0.00000 -0.00555 + 43 9D+1 0.00000 0.00000 0.00000 0.01174 0.00000 + 44 9D-1 -0.00470 0.00000 0.01174 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.03249 0.00000 0.00000 -0.01778 + 48 2S 0.00000 -0.05511 0.00000 0.00000 0.03099 + 49 3S 0.00000 -0.35028 0.00000 0.00000 0.23293 + 50 4S 0.00000 -1.95247 0.00000 0.00000 2.34429 + 51 5PX 0.00000 0.00000 0.00000 -0.07585 0.00000 + 52 5PY -0.44875 0.00000 -0.07585 0.00000 0.00000 + 53 5PZ 0.00000 -0.03841 0.00000 0.00000 -0.04429 + 54 6PX 0.00000 0.00000 0.00000 -0.02825 0.00000 + 55 6PY -0.29834 0.00000 -0.02825 0.00000 0.00000 + 56 6PZ 0.00000 -0.22891 0.00000 0.00000 0.13636 + 57 7PX 0.00000 0.00000 0.00000 -0.65586 0.00000 + 58 7PY -0.04206 0.00000 -0.65586 0.00000 0.00000 + 59 7PZ 0.00000 -0.44493 0.00000 0.00000 0.19529 + 60 8D 0 0.00000 -0.00697 0.00000 0.00000 0.00051 + 61 8D+1 0.00000 0.00000 0.00000 -0.00140 0.00000 + 62 8D-1 -0.01366 0.00000 -0.00140 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 -0.05188 0.00000 0.00000 0.00555 + 66 9D+1 0.00000 0.00000 0.00000 -0.01174 0.00000 + 67 9D-1 -0.00470 0.00000 -0.01174 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.19917 0.20450 0.20450 0.21369 0.21369 + 1 1 C 1S 0.00408 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.13540 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.77811 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.06990 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.56327 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.56327 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.99589 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.99589 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.44688 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.44688 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.09451 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.06835 + 16 8D-1 0.00000 0.00000 0.00000 -0.06835 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.37373 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.69430 + 21 9D-1 0.00000 0.00000 0.00000 -0.69430 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S -0.00588 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.00844 0.00000 0.00000 0.00000 0.00000 + 26 3S 0.12233 0.00000 0.00000 0.00000 0.00000 + 27 4S -1.02036 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 -0.28157 0.00000 0.00000 -0.10398 + 29 5PY 0.00000 0.00000 -0.28157 -0.10398 0.00000 + 30 5PZ -0.09469 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 -0.37051 0.00000 0.00000 0.11068 + 32 6PY 0.00000 0.00000 -0.37051 0.11068 0.00000 + 33 6PZ 0.12158 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 -0.58266 0.00000 0.00000 1.38985 + 35 7PY 0.00000 0.00000 -0.58266 1.38985 0.00000 + 36 7PZ 1.31384 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.01470 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 -0.02035 0.00000 0.00000 0.01729 + 39 8D-1 0.00000 0.00000 -0.02035 0.01729 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.12326 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00612 0.00000 0.00000 -0.12359 + 44 9D-1 0.00000 0.00000 0.00612 -0.12359 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S -0.00588 0.00000 0.00000 0.00000 0.00000 + 48 2S 0.00844 0.00000 0.00000 0.00000 0.00000 + 49 3S 0.12233 0.00000 0.00000 0.00000 0.00000 + 50 4S -1.02036 0.00000 0.00000 0.00000 0.00000 + 51 5PX 0.00000 -0.28157 0.00000 0.00000 0.10398 + 52 5PY 0.00000 0.00000 -0.28157 0.10398 0.00000 + 53 5PZ 0.09469 0.00000 0.00000 0.00000 0.00000 + 54 6PX 0.00000 -0.37051 0.00000 0.00000 -0.11068 + 55 6PY 0.00000 0.00000 -0.37051 -0.11068 0.00000 + 56 6PZ -0.12158 0.00000 0.00000 0.00000 0.00000 + 57 7PX 0.00000 -0.58266 0.00000 0.00000 -1.38985 + 58 7PY 0.00000 0.00000 -0.58266 -1.38985 0.00000 + 59 7PZ -1.31384 0.00000 0.00000 0.00000 0.00000 + 60 8D 0 0.01470 0.00000 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.02035 0.00000 0.00000 0.01729 + 62 8D-1 0.00000 0.00000 0.02035 0.01729 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.12326 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 -0.00612 0.00000 0.00000 -0.12359 + 67 9D-1 0.00000 0.00000 -0.00612 -0.12359 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGU)--V + Eigenvalues -- 0.24930 0.26860 0.29907 0.29907 0.36680 + 1 1 C 1S 0.02954 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.12323 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.96365 0.00000 0.00000 0.00000 0.00000 + 4 4S 5.02352 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.03353 0.00000 + 6 5PY 0.00000 0.00000 -0.03353 0.00000 0.00000 + 7 5PZ 0.00000 0.09604 0.00000 0.00000 -0.02568 + 8 6PX 0.00000 0.00000 0.00000 0.40859 0.00000 + 9 6PY 0.00000 0.00000 0.40859 0.00000 0.00000 + 10 6PZ 0.00000 1.36866 0.00000 0.00000 -2.36896 + 11 7PX 0.00000 0.00000 0.00000 2.47454 0.00000 + 12 7PY 0.00000 0.00000 2.47454 0.00000 0.00000 + 13 7PZ 0.00000 -2.13099 0.00000 0.00000 -2.40168 + 14 8D 0 0.24011 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 1.09804 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S -0.04601 0.00762 0.00000 0.00000 0.04080 + 25 2S 0.19329 0.03443 0.00000 0.00000 -0.13533 + 26 3S -0.64200 -0.36785 0.00000 0.00000 0.05963 + 27 4S -4.05395 -2.49016 0.00000 0.00000 5.49738 + 28 5PX 0.00000 0.00000 0.00000 0.17697 0.00000 + 29 5PY 0.00000 0.00000 0.17697 0.00000 0.00000 + 30 5PZ -0.11436 -0.02868 0.00000 0.00000 -0.05540 + 31 6PX 0.00000 0.00000 0.00000 0.29080 0.00000 + 32 6PY 0.00000 0.00000 0.29080 0.00000 0.00000 + 33 6PZ 0.45076 0.13837 0.00000 0.00000 -0.59302 + 34 7PX 0.00000 0.00000 0.00000 -1.98330 0.00000 + 35 7PY 0.00000 0.00000 -1.98330 0.00000 0.00000 + 36 7PZ 0.25787 3.13356 0.00000 0.00000 -0.58882 + 37 8D 0 -0.01202 0.01555 0.00000 0.00000 0.00382 + 38 8D+1 0.00000 0.00000 0.00000 -0.01736 0.00000 + 39 8D-1 0.00000 0.00000 -0.01736 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.07916 -0.04731 0.00000 0.00000 0.01182 + 43 9D+1 0.00000 0.00000 0.00000 0.06846 0.00000 + 44 9D-1 0.00000 0.00000 0.06846 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S -0.04601 -0.00762 0.00000 0.00000 -0.04080 + 48 2S 0.19329 -0.03443 0.00000 0.00000 0.13533 + 49 3S -0.64200 0.36785 0.00000 0.00000 -0.05963 + 50 4S -4.05395 2.49016 0.00000 0.00000 -5.49738 + 51 5PX 0.00000 0.00000 0.00000 0.17697 0.00000 + 52 5PY 0.00000 0.00000 0.17697 0.00000 0.00000 + 53 5PZ 0.11436 -0.02868 0.00000 0.00000 -0.05540 + 54 6PX 0.00000 0.00000 0.00000 0.29080 0.00000 + 55 6PY 0.00000 0.00000 0.29080 0.00000 0.00000 + 56 6PZ -0.45076 0.13837 0.00000 0.00000 -0.59302 + 57 7PX 0.00000 0.00000 0.00000 -1.98330 0.00000 + 58 7PY 0.00000 0.00000 -1.98330 0.00000 0.00000 + 59 7PZ -0.25787 3.13356 0.00000 0.00000 -0.58882 + 60 8D 0 -0.01202 -0.01555 0.00000 0.00000 -0.00382 + 61 8D+1 0.00000 0.00000 0.00000 0.01736 0.00000 + 62 8D-1 0.00000 0.00000 0.01736 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.07916 0.04731 0.00000 0.00000 -0.01182 + 66 9D+1 0.00000 0.00000 0.00000 -0.06846 0.00000 + 67 9D-1 0.00000 0.00000 -0.06846 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (DLTG)-- (DLTG)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.40328 0.40328 0.50027 0.70150 0.70150 + 1 1 C 1S 0.00000 0.00000 -0.10741 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.30560 0.00000 0.00000 + 3 3S 0.00000 0.00000 6.05164 0.00000 0.00000 + 4 4S 0.00000 0.00000 3.64514 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.04947 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.09688 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.09688 + 17 8D+2 0.00000 -0.00696 0.00000 0.00000 0.00000 + 18 8D-2 -0.00696 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.07214 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 2.85917 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 2.85917 + 22 9D+2 0.00000 1.02106 0.00000 0.00000 0.00000 + 23 9D-2 1.02106 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.03722 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.02581 0.00000 0.00000 + 26 3S 0.00000 0.00000 -0.72619 0.00000 0.00000 + 27 4S 0.00000 0.00000 -4.04888 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 -0.19362 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 -0.19362 + 30 5PZ 0.00000 0.00000 0.33241 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -1.24734 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 -1.24734 + 33 6PZ 0.00000 0.00000 1.16461 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -0.94306 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.94306 + 36 7PZ 0.00000 0.00000 0.92562 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00961 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 -0.01528 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01528 + 40 8D+2 0.00000 0.02255 0.00000 0.00000 0.00000 + 41 8D-2 0.02255 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.15214 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.31033 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.31033 + 45 9D+2 0.00000 -0.02447 0.00000 0.00000 0.00000 + 46 9D-2 -0.02447 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.03722 0.00000 0.00000 + 48 2S 0.00000 0.00000 -0.02581 0.00000 0.00000 + 49 3S 0.00000 0.00000 -0.72619 0.00000 0.00000 + 50 4S 0.00000 0.00000 -4.04888 0.00000 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.19362 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.19362 + 53 5PZ 0.00000 0.00000 -0.33241 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.00000 1.24734 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 1.24734 + 56 6PZ 0.00000 0.00000 -1.16461 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.94306 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.94306 + 59 7PZ 0.00000 0.00000 -0.92562 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 -0.00961 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 -0.01528 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01528 + 63 8D+2 0.00000 0.02255 0.00000 0.00000 0.00000 + 64 8D-2 0.02255 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 -0.15214 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.31033 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.31033 + 68 9D+2 0.00000 -0.02447 0.00000 0.00000 0.00000 + 69 9D-2 -0.02447 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V + Eigenvalues -- 0.72438 0.72438 0.72690 0.78736 0.94748 + 1 1 C 1S 0.00000 0.00000 -0.17841 0.00000 0.08048 + 2 2S 0.00000 0.00000 0.09620 0.00000 -0.35140 + 3 3S 0.00000 0.00000 0.28514 0.00000 8.65867 + 4 4S 0.00000 0.00000 0.39157 0.00000 3.16431 + 5 5PX 0.00000 -0.80373 0.00000 0.00000 0.00000 + 6 5PY -0.80373 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.27205 0.00000 + 8 6PX 0.00000 2.47688 0.00000 0.00000 0.00000 + 9 6PY 2.47688 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 5.98176 0.00000 + 11 7PX 0.00000 0.66432 0.00000 0.00000 0.00000 + 12 7PY 0.66432 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.13765 0.00000 + 14 8D 0 0.00000 0.00000 -0.10068 0.00000 0.34683 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 2.96516 0.00000 2.13214 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.06900 0.05282 0.06419 + 25 2S 0.00000 0.00000 -0.03174 0.05418 0.08235 + 26 3S 0.00000 0.00000 -2.27556 -2.22846 -3.05861 + 27 4S 0.00000 0.00000 0.40019 -5.02786 -3.53775 + 28 5PX 0.00000 0.04283 0.00000 0.00000 0.00000 + 29 5PY 0.04283 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.05409 0.00492 -0.03718 + 31 6PX 0.00000 -0.34892 0.00000 0.00000 0.00000 + 32 6PY -0.34892 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.09238 0.67313 1.32303 + 34 7PX 0.00000 -1.04682 0.00000 0.00000 0.00000 + 35 7PY -1.04682 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.99059 1.88622 0.60976 + 37 8D 0 0.00000 0.00000 0.00110 -0.03266 -0.04238 + 38 8D+1 0.00000 -0.01220 0.00000 0.00000 0.00000 + 39 8D-1 -0.01220 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.35449 -0.19724 -0.72625 + 43 9D+1 0.00000 0.35361 0.00000 0.00000 0.00000 + 44 9D-1 0.35361 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.06900 -0.05282 0.06419 + 48 2S 0.00000 0.00000 -0.03174 -0.05418 0.08235 + 49 3S 0.00000 0.00000 -2.27556 2.22846 -3.05861 + 50 4S 0.00000 0.00000 0.40019 5.02786 -3.53775 + 51 5PX 0.00000 0.04283 0.00000 0.00000 0.00000 + 52 5PY 0.04283 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 -0.05409 0.00492 0.03718 + 54 6PX 0.00000 -0.34892 0.00000 0.00000 0.00000 + 55 6PY -0.34892 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.09238 0.67313 -1.32303 + 57 7PX 0.00000 -1.04682 0.00000 0.00000 0.00000 + 58 7PY -1.04682 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.99059 1.88622 -0.60976 + 60 8D 0 0.00000 0.00000 0.00110 0.03266 -0.04238 + 61 8D+1 0.00000 0.01220 0.00000 0.00000 0.00000 + 62 8D-1 0.01220 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.35449 0.19724 -0.72625 + 66 9D+1 0.00000 -0.35361 0.00000 0.00000 0.00000 + 67 9D-1 -0.35361 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.96825 0.96825 1.08831 1.08831 1.10565 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.82292 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 4.69333 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 1.11733 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.01818 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.01818 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.37136 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.37136 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.08704 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.19327 + 26 3S 0.00000 0.00000 0.00000 0.00000 -2.04440 + 27 4S 0.00000 0.00000 0.00000 0.00000 -3.49887 + 28 5PX 0.00000 0.00000 -0.07230 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 -0.07230 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.16283 + 31 6PX 0.00000 0.00000 0.00398 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00398 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 1.19141 + 34 7PX 0.00000 0.00000 -0.43967 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.43967 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.24873 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01978 + 38 8D+1 0.00000 0.00000 0.00587 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00587 0.00000 + 40 8D+2 -0.01441 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 -0.01441 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.44868 + 43 9D+1 0.00000 0.00000 0.83665 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.83665 0.00000 + 45 9D+2 0.72944 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.72944 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08704 + 48 2S 0.00000 0.00000 0.00000 0.00000 0.19327 + 49 3S 0.00000 0.00000 0.00000 0.00000 2.04440 + 50 4S 0.00000 0.00000 0.00000 0.00000 3.49887 + 51 5PX 0.00000 0.00000 0.07230 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.07230 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.16283 + 54 6PX 0.00000 0.00000 -0.00398 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 -0.00398 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00000 1.19141 + 57 7PX 0.00000 0.00000 0.43967 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.43967 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.24873 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01978 + 61 8D+1 0.00000 0.00000 0.00587 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00587 0.00000 + 63 8D+2 0.01441 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.01441 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.44868 + 66 9D+1 0.00000 0.00000 0.83665 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.83665 0.00000 + 68 9D+2 -0.72944 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 -0.72944 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V (SGG)--V + Eigenvalues -- 1.16517 1.16517 1.31302 1.31302 1.32366 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.02226 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.27482 + 3 3S 0.00000 0.00000 0.00000 0.00000 8.43535 + 4 4S 0.00000 0.00000 0.00000 0.00000 2.74397 + 5 5PX 0.00000 0.00000 0.53485 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.53485 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.63321 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.63321 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.92859 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.92859 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.90075 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.22555 0.00000 0.00000 0.00000 + 18 8D-2 -0.22555 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.53540 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.89997 0.00000 0.00000 0.00000 + 23 9D-2 0.89997 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.03959 + 25 2S 0.00000 0.00000 0.00000 0.00000 0.02229 + 26 3S 0.00000 0.00000 0.00000 0.00000 -2.36483 + 27 4S 0.00000 0.00000 0.00000 0.00000 -3.48451 + 28 5PX 0.00000 0.00000 -0.47164 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 -0.47164 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.40187 + 31 6PX 0.00000 0.00000 0.45023 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.45023 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 2.38739 + 34 7PX 0.00000 0.00000 -0.91907 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.91907 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.46918 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.07486 + 38 8D+1 0.00000 0.00000 -0.01337 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01337 0.00000 + 40 8D+2 0.00000 0.00941 0.00000 0.00000 0.00000 + 41 8D-2 0.00941 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.01409 + 43 9D+1 0.00000 0.00000 0.72576 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.72576 0.00000 + 45 9D+2 0.00000 -0.86101 0.00000 0.00000 0.00000 + 46 9D-2 -0.86101 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.03959 + 48 2S 0.00000 0.00000 0.00000 0.00000 0.02229 + 49 3S 0.00000 0.00000 0.00000 0.00000 -2.36483 + 50 4S 0.00000 0.00000 0.00000 0.00000 -3.48451 + 51 5PX 0.00000 0.00000 -0.47164 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 -0.47164 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.40187 + 54 6PX 0.00000 0.00000 0.45023 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.45023 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00000 -2.38739 + 57 7PX 0.00000 0.00000 -0.91907 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 -0.91907 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46918 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.07486 + 61 8D+1 0.00000 0.00000 0.01337 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.01337 0.00000 + 63 8D+2 0.00000 0.00941 0.00000 0.00000 0.00000 + 64 8D-2 0.00941 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.01409 + 66 9D+1 0.00000 0.00000 -0.72576 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 -0.72576 0.00000 + 68 9D+2 0.00000 -0.86101 0.00000 0.00000 0.00000 + 69 9D-2 -0.86101 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + (SGU)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V + Eigenvalues -- 1.58531 1.61854 1.61854 1.77724 1.77724 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.64798 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 2.56581 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 1.10226 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.22953 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.22953 + 17 8D+2 0.00000 0.00000 1.15867 0.00000 0.00000 + 18 8D-2 0.00000 1.15867 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 2.10571 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 2.10571 + 22 9D+2 0.00000 0.00000 -0.23963 0.00000 0.00000 + 23 9D-2 0.00000 -0.23963 0.00000 0.00000 0.00000 + 24 2 O 1S -0.00209 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.00652 0.00000 0.00000 0.00000 0.00000 + 26 3S -0.52627 0.00000 0.00000 0.00000 0.00000 + 27 4S -2.49691 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.74064 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.74064 + 30 5PZ -0.75613 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -1.86547 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 -1.86547 + 33 6PZ 1.01421 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -0.31842 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.31842 + 36 7PZ -0.07484 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.06183 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.03392 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.03392 + 40 8D+2 0.00000 0.00000 0.03030 0.00000 0.00000 + 41 8D-2 0.00000 0.03030 0.00000 0.00000 0.00000 + 42 9D 0 0.32078 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.28330 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.28330 + 45 9D+2 0.00000 0.00000 -0.37478 0.00000 0.00000 + 46 9D-2 0.00000 -0.37478 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00209 0.00000 0.00000 0.00000 0.00000 + 48 2S 0.00652 0.00000 0.00000 0.00000 0.00000 + 49 3S 0.52627 0.00000 0.00000 0.00000 0.00000 + 50 4S 2.49691 0.00000 0.00000 0.00000 0.00000 + 51 5PX 0.00000 0.00000 0.00000 -0.74064 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 -0.74064 + 53 5PZ -0.75613 0.00000 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.00000 1.86547 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 1.86547 + 56 6PZ 1.01421 0.00000 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.31842 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.31842 + 59 7PZ -0.07484 0.00000 0.00000 0.00000 0.00000 + 60 8D 0 0.06183 0.00000 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.03392 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.03392 + 63 8D+2 0.00000 0.00000 0.03030 0.00000 0.00000 + 64 8D-2 0.00000 0.03030 0.00000 0.00000 0.00000 + 65 9D 0 -0.32078 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.28330 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.28330 + 68 9D+2 0.00000 0.00000 -0.37478 0.00000 0.00000 + 69 9D-2 0.00000 -0.37478 0.00000 0.00000 0.00000 + 51 52 53 54 55 + (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- 1.77730 1.77730 1.91040 2.28610 2.28610 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.83650 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.83650 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -1.34564 0.00000 0.00000 + 8 6PX 1.80228 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 1.80228 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 2.18142 0.00000 0.00000 + 11 7PX -0.10500 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.10500 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.30551 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -1.95137 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -1.95137 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -2.03791 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -2.03791 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 -0.02899 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.41410 0.00000 0.00000 + 26 3S 0.00000 0.00000 -1.08254 0.00000 0.00000 + 27 4S 0.00000 0.00000 0.52547 0.00000 0.00000 + 28 5PX 0.53650 0.00000 0.00000 -0.13695 0.00000 + 29 5PY 0.00000 0.53650 0.00000 0.00000 -0.13695 + 30 5PZ 0.00000 0.00000 0.18040 0.00000 0.00000 + 31 6PX -1.40453 0.00000 0.00000 2.30264 0.00000 + 32 6PY 0.00000 -1.40453 0.00000 0.00000 2.30264 + 33 6PZ 0.00000 0.00000 -1.24437 0.00000 0.00000 + 34 7PX -0.11485 0.00000 0.00000 0.47432 0.00000 + 35 7PY 0.00000 -0.11485 0.00000 0.00000 0.47432 + 36 7PZ 0.00000 0.00000 -0.04492 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.10931 0.00000 0.00000 + 38 8D+1 -0.01663 0.00000 0.00000 0.14208 0.00000 + 39 8D-1 0.00000 -0.01663 0.00000 0.00000 0.14208 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 1.33678 0.00000 0.00000 + 43 9D+1 0.96002 0.00000 0.00000 -1.39359 0.00000 + 44 9D-1 0.00000 0.96002 0.00000 0.00000 -1.39359 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.02899 0.00000 0.00000 + 48 2S 0.00000 0.00000 -0.41410 0.00000 0.00000 + 49 3S 0.00000 0.00000 1.08254 0.00000 0.00000 + 50 4S 0.00000 0.00000 -0.52547 0.00000 0.00000 + 51 5PX 0.53650 0.00000 0.00000 0.13695 0.00000 + 52 5PY 0.00000 0.53650 0.00000 0.00000 0.13695 + 53 5PZ 0.00000 0.00000 0.18040 0.00000 0.00000 + 54 6PX -1.40453 0.00000 0.00000 -2.30264 0.00000 + 55 6PY 0.00000 -1.40453 0.00000 0.00000 -2.30264 + 56 6PZ 0.00000 0.00000 -1.24437 0.00000 0.00000 + 57 7PX -0.11485 0.00000 0.00000 -0.47432 0.00000 + 58 7PY 0.00000 -0.11485 0.00000 0.00000 -0.47432 + 59 7PZ 0.00000 0.00000 -0.04492 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.10931 0.00000 0.00000 + 61 8D+1 0.01663 0.00000 0.00000 0.14208 0.00000 + 62 8D-1 0.00000 0.01663 0.00000 0.00000 0.14208 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 -1.33678 0.00000 0.00000 + 66 9D+1 -0.96002 0.00000 0.00000 -1.39359 0.00000 + 67 9D-1 0.00000 -0.96002 0.00000 0.00000 -1.39359 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (SGG)--V (SGU)--V (SGG)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 2.61488 2.75848 2.80962 3.51753 3.51753 + 1 1 C 1S 0.32438 0.00000 0.07341 0.00000 0.00000 + 2 2S 3.24345 0.00000 1.31812 0.00000 0.00000 + 3 3S -2.92667 0.00000 10.30527 0.00000 0.00000 + 4 4S -0.21214 0.00000 2.09140 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.85849 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 5.79026 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.13384 0.00000 0.00000 0.00000 + 14 8D 0 0.41785 0.00000 1.84600 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -3.24967 0.00000 1.86982 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S -0.00321 0.05853 0.06849 0.00000 0.00000 + 25 2S -1.09206 1.60506 0.86542 0.00000 0.00000 + 26 3S 3.49282 -4.75374 -5.86657 0.00000 0.00000 + 27 4S -0.46841 -3.53905 -2.63760 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.01331 -0.17817 0.57579 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 1.02658 1.90535 2.33650 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.65465 1.16296 0.43525 0.00000 0.00000 + 37 8D 0 0.05001 0.24684 0.19160 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.82858 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.82858 + 42 9D 0 -0.98957 -0.50714 -0.74356 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.42854 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.42854 + 47 3 O 1S -0.00321 -0.05853 0.06849 0.00000 0.00000 + 48 2S -1.09206 -1.60506 0.86542 0.00000 0.00000 + 49 3S 3.49282 4.75374 -5.86657 0.00000 0.00000 + 50 4S -0.46841 3.53905 -2.63760 0.00000 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ -0.01331 -0.17817 -0.57579 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ -1.02658 1.90535 -2.33650 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ -0.65465 1.16296 -0.43525 0.00000 0.00000 + 60 8D 0 0.05001 -0.24684 0.19160 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 -0.82858 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.82858 + 65 9D 0 -0.98957 0.50714 -0.74356 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.42854 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.42854 + 61 62 63 64 65 + (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGG)--V + Eigenvalues -- 3.60908 3.60908 3.63439 3.63439 3.70786 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.48210 + 2 2S 0.00000 0.00000 0.00000 0.00000 3.76060 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.23095 + 4 4S 0.00000 0.00000 0.00000 0.00000 1.15114 + 5 5PX 0.00000 0.09178 0.00000 0.00000 0.00000 + 6 5PY 0.09178 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 1.07968 0.00000 0.00000 0.00000 + 9 6PY 1.07968 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.33882 0.00000 0.00000 0.00000 + 12 7PY 0.33882 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.44281 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.05701 0.00000 + 18 8D-2 0.00000 0.00000 -0.05701 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.50406 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.34421 0.00000 + 23 9D-2 0.00000 0.00000 0.34421 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.07483 + 25 2S 0.00000 0.00000 0.00000 0.00000 1.39573 + 26 3S 0.00000 0.00000 0.00000 0.00000 -2.60405 + 27 4S 0.00000 0.00000 0.00000 0.00000 -1.79002 + 28 5PX 0.00000 0.04334 0.00000 0.00000 0.00000 + 29 5PY 0.04334 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.47432 + 31 6PX 0.00000 -0.32883 0.00000 0.00000 0.00000 + 32 6PY -0.32883 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 2.79402 + 34 7PX 0.00000 -0.44311 0.00000 0.00000 0.00000 + 35 7PY -0.44311 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.46788 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.15140 + 38 8D+1 0.00000 -0.86673 0.00000 0.00000 0.00000 + 39 8D-1 -0.86673 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.85131 0.00000 + 41 8D-2 0.00000 0.00000 0.85131 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 -1.25008 + 43 9D+1 0.00000 0.72085 0.00000 0.00000 0.00000 + 44 9D-1 0.72085 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.56156 0.00000 + 46 9D-2 0.00000 0.00000 -0.56156 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.07483 + 48 2S 0.00000 0.00000 0.00000 0.00000 1.39573 + 49 3S 0.00000 0.00000 0.00000 0.00000 -2.60405 + 50 4S 0.00000 0.00000 0.00000 0.00000 -1.79002 + 51 5PX 0.00000 0.04334 0.00000 0.00000 0.00000 + 52 5PY 0.04334 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.47432 + 54 6PX 0.00000 -0.32883 0.00000 0.00000 0.00000 + 55 6PY -0.32883 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00000 -2.79402 + 57 7PX 0.00000 -0.44311 0.00000 0.00000 0.00000 + 58 7PY -0.44311 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46788 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.15140 + 61 8D+1 0.00000 0.86673 0.00000 0.00000 0.00000 + 62 8D-1 0.86673 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.85131 0.00000 + 64 8D-2 0.00000 0.00000 0.85131 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 -1.25008 + 66 9D+1 0.00000 -0.72085 0.00000 0.00000 0.00000 + 67 9D-1 -0.72085 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 -0.56156 0.00000 + 69 9D-2 0.00000 0.00000 -0.56156 0.00000 0.00000 + 66 67 68 69 + (PIG)--V (PIG)--V (SGG)--V (SGU)--V + Eigenvalues -- 3.93483 3.93483 4.06218 4.20509 + 1 1 C 1S 0.00000 0.00000 -0.15934 0.00000 + 2 2S 0.00000 0.00000 0.40234 0.00000 + 3 3S 0.00000 0.00000 6.21835 0.00000 + 4 4S 0.00000 0.00000 1.21342 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 1.26035 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 3.48004 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.48861 + 14 8D 0 0.00000 0.00000 1.89707 0.00000 + 15 8D+1 0.93388 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.93388 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 1.33567 0.00000 + 20 9D+1 0.14398 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.14398 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.03221 0.05467 + 25 2S 0.00000 0.00000 0.06051 0.66606 + 26 3S 0.00000 0.00000 -3.63103 -2.81880 + 27 4S 0.00000 0.00000 -1.42196 -1.92126 + 28 5PX -0.06477 0.00000 0.00000 0.00000 + 29 5PY 0.00000 -0.06477 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.60173 0.06506 + 31 6PX -0.48023 0.00000 0.00000 0.00000 + 32 6PY 0.00000 -0.48023 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 1.25333 1.19489 + 34 7PX 0.10179 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.10179 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.03104 0.20629 + 37 8D 0 0.00000 0.00000 -0.94967 -0.88899 + 38 8D+1 0.88788 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.88788 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.31563 0.29288 + 43 9D+1 -0.10439 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.10439 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.03221 -0.05467 + 48 2S 0.00000 0.00000 0.06051 -0.66606 + 49 3S 0.00000 0.00000 -3.63103 2.81880 + 50 4S 0.00000 0.00000 -1.42196 1.92126 + 51 5PX 0.06477 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.06477 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 -0.60173 0.06506 + 54 6PX 0.48023 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.48023 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 -1.25333 1.19489 + 57 7PX -0.10179 0.00000 0.00000 0.00000 + 58 7PY 0.00000 -0.10179 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 -0.03104 0.20629 + 60 8D 0 0.00000 0.00000 -0.94967 0.88899 + 61 8D+1 0.88788 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.88788 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.31563 -0.29288 + 66 9D+1 -0.10439 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 -0.10439 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03345 + 2 2S -0.06019 0.18370 + 3 3S -0.05078 0.12269 0.08757 + 4 4S -0.00886 0.02282 0.01657 0.00315 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.12866 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.03170 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00363 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.01021 0.02843 0.01701 0.00306 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00336 0.00336 0.00355 0.00073 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000 + 25 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000 + 26 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000 + 27 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.12867 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.05665 -0.13241 -0.09975 -0.01914 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.08520 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.02801 -0.05489 -0.04345 -0.00843 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00307 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00132 0.00402 0.00203 0.00034 0.00000 + 37 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00846 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00853 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000 + 48 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000 + 49 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000 + 50 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.12867 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ -0.05665 0.13241 0.09975 0.01914 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.08520 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ -0.02801 0.05489 0.04345 0.00843 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00307 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00132 -0.00402 -0.00203 -0.00034 0.00000 + 60 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00846 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00853 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.12866 + 7 5PZ 0.00000 0.26967 + 8 6PX 0.00000 0.00000 0.00781 + 9 6PY 0.03170 0.00000 0.00000 0.00781 + 10 6PZ 0.00000 0.00660 0.00000 0.00000 0.00289 + 11 7PX 0.00000 0.00000 0.00089 0.00000 0.00000 + 12 7PY 0.00363 0.00000 0.00000 0.00089 0.00000 + 13 7PZ 0.00000 0.00514 0.00000 0.00000 0.00027 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.02407 0.00000 0.00000 0.01303 + 25 2S 0.00000 0.04916 0.00000 0.00000 -0.01548 + 26 3S 0.00000 -0.01085 0.00000 0.00000 -0.02057 + 27 4S 0.00000 -0.02878 0.00000 0.00000 -0.00417 + 28 5PX 0.00000 0.00000 0.03170 0.00000 0.00000 + 29 5PY 0.12867 0.00000 0.00000 0.03170 0.00000 + 30 5PZ 0.00000 -0.18759 0.00000 0.00000 -0.01344 + 31 6PX 0.00000 0.00000 0.02099 0.00000 0.00000 + 32 6PY 0.08520 0.00000 0.00000 0.02099 0.00000 + 33 6PZ 0.00000 -0.06773 0.00000 0.00000 -0.00691 + 34 7PX 0.00000 0.00000 0.00076 0.00000 0.00000 + 35 7PY 0.00307 0.00000 0.00000 0.00076 0.00000 + 36 7PZ 0.00000 -0.00051 0.00000 0.00000 0.00025 + 37 8D 0 0.00000 0.01397 0.00000 0.00000 0.00046 + 38 8D+1 0.00000 0.00000 -0.00208 0.00000 0.00000 + 39 8D-1 -0.00846 0.00000 0.00000 -0.00208 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01054 0.00000 0.00000 0.00011 + 43 9D+1 0.00000 0.00000 -0.00210 0.00000 0.00000 + 44 9D-1 -0.00853 0.00000 0.00000 -0.00210 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.02407 0.00000 0.00000 -0.01303 + 48 2S 0.00000 -0.04916 0.00000 0.00000 0.01548 + 49 3S 0.00000 0.01085 0.00000 0.00000 0.02057 + 50 4S 0.00000 0.02878 0.00000 0.00000 0.00417 + 51 5PX 0.00000 0.00000 0.03170 0.00000 0.00000 + 52 5PY 0.12867 0.00000 0.00000 0.03170 0.00000 + 53 5PZ 0.00000 -0.18759 0.00000 0.00000 -0.01344 + 54 6PX 0.00000 0.00000 0.02099 0.00000 0.00000 + 55 6PY 0.08520 0.00000 0.00000 0.02099 0.00000 + 56 6PZ 0.00000 -0.06773 0.00000 0.00000 -0.00691 + 57 7PX 0.00000 0.00000 0.00076 0.00000 0.00000 + 58 7PY 0.00307 0.00000 0.00000 0.00076 0.00000 + 59 7PZ 0.00000 -0.00051 0.00000 0.00000 0.00025 + 60 8D 0 0.00000 -0.01397 0.00000 0.00000 -0.00046 + 61 8D+1 0.00000 0.00000 0.00208 0.00000 0.00000 + 62 8D-1 0.00846 0.00000 0.00000 0.00208 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.01054 0.00000 0.00000 -0.00011 + 66 9D+1 0.00000 0.00000 0.00210 0.00000 0.00000 + 67 9D-1 0.00853 0.00000 0.00000 0.00210 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00010 + 12 7PY 0.00000 0.00010 + 13 7PZ 0.00000 0.00000 0.00011 + 14 8D 0 0.00000 0.00000 0.00000 0.00511 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00006 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00224 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00014 -0.00730 0.00000 + 25 2S 0.00000 0.00000 0.00001 0.01185 0.00000 + 26 3S 0.00000 0.00000 -0.00133 0.00582 0.00000 + 27 4S 0.00000 0.00000 -0.00074 -0.00435 0.00000 + 28 5PX 0.00363 0.00000 0.00000 0.00000 0.04488 + 29 5PY 0.00000 0.00363 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00406 -0.01649 0.00000 + 31 6PX 0.00240 0.00000 0.00000 0.00000 0.02984 + 32 6PY 0.00000 0.00240 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00158 -0.00610 0.00000 + 34 7PX 0.00009 0.00000 0.00000 0.00000 0.00421 + 35 7PY 0.00000 0.00009 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00086 0.00000 + 37 8D 0 0.00000 0.00000 0.00027 0.00132 0.00000 + 38 8D+1 -0.00024 0.00000 0.00000 0.00000 -0.00137 + 39 8D-1 0.00000 -0.00024 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00018 0.00012 0.00000 + 43 9D+1 -0.00024 0.00000 0.00000 0.00000 -0.00047 + 44 9D-1 0.00000 -0.00024 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 -0.00014 -0.00730 0.00000 + 48 2S 0.00000 0.00000 -0.00001 0.01185 0.00000 + 49 3S 0.00000 0.00000 0.00133 0.00582 0.00000 + 50 4S 0.00000 0.00000 0.00074 -0.00435 0.00000 + 51 5PX 0.00363 0.00000 0.00000 0.00000 -0.04488 + 52 5PY 0.00000 0.00363 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 -0.00406 0.01649 0.00000 + 54 6PX 0.00240 0.00000 0.00000 0.00000 -0.02984 + 55 6PY 0.00000 0.00240 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 -0.00158 0.00610 0.00000 + 57 7PX 0.00009 0.00000 0.00000 0.00000 -0.00421 + 58 7PY 0.00000 0.00009 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 + 60 8D 0 0.00000 0.00000 -0.00027 0.00132 0.00000 + 61 8D+1 0.00024 0.00000 0.00000 0.00000 -0.00137 + 62 8D-1 0.00000 0.00024 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00018 0.00012 0.00000 + 66 9D+1 0.00024 0.00000 0.00000 0.00000 -0.00047 + 67 9D-1 0.00000 0.00024 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00036 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00050 + 21 9D-1 0.00224 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00361 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00526 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00753 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00132 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.01007 + 29 5PY 0.04488 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00504 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00669 + 32 6PY 0.02984 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00094 + 35 7PY 0.00421 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00018 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00031 + 39 8D-1 -0.00137 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00011 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00011 + 44 9D-1 -0.00047 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00000 0.00361 0.00000 + 48 2S 0.00000 0.00000 0.00000 -0.00526 0.00000 + 49 3S 0.00000 0.00000 0.00000 -0.00753 0.00000 + 50 4S 0.00000 0.00000 0.00000 -0.00132 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 -0.01007 + 52 5PY -0.04488 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00504 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 -0.00669 + 55 6PY -0.02984 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00257 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 -0.00094 + 58 7PY -0.00421 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00008 0.00000 + 60 8D 0 0.00000 0.00000 0.00000 0.00018 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00031 + 62 8D-1 -0.00137 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00011 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00011 + 67 9D-1 -0.00047 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00050 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 1.04484 + 25 2S 0.00000 0.00000 0.00000 -0.08974 0.22647 + 26 3S 0.00000 0.00000 0.00000 -0.12877 0.25596 + 27 4S 0.00000 0.00000 0.00000 -0.01491 0.02568 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.01007 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02521 0.05690 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00669 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.01622 0.04480 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00094 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00003 0.00173 + 37 8D 0 0.00000 0.00000 0.00000 -0.00100 0.00239 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00031 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00197 -0.00566 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00011 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00000 0.00026 0.00096 + 48 2S 0.00000 0.00000 0.00000 0.00096 -0.00351 + 49 3S 0.00000 0.00000 0.00000 -0.00158 0.00471 + 50 4S 0.00000 0.00000 0.00000 0.00622 -0.00706 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY -0.01007 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00520 -0.01380 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6PY -0.00669 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00089 -0.00295 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY -0.00094 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00342 -0.00500 + 60 8D 0 0.00000 0.00000 0.00000 0.00062 -0.00122 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 -0.00031 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 -0.00187 0.00291 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 -0.00011 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.32430 + 27 4S 0.04950 0.01574 + 28 5PX 0.00000 0.00000 0.33006 + 29 5PY 0.00000 0.00000 0.00000 0.33006 + 30 5PZ 0.15893 0.06262 0.00000 0.00000 0.27818 + 31 6PX 0.00000 0.00000 0.21909 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.21909 0.00000 + 33 6PZ 0.08893 0.02806 0.00000 0.00000 0.11793 + 34 7PX 0.00000 0.00000 0.02194 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.02194 0.00000 + 36 7PZ 0.00102 -0.00068 0.00000 0.00000 -0.00203 + 37 8D 0 -0.00344 -0.00335 0.00000 0.00000 -0.01658 + 38 8D+1 0.00000 0.00000 -0.01459 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01459 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00459 0.00015 0.00000 0.00000 0.00420 + 43 9D+1 0.00000 0.00000 -0.01064 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.01064 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S -0.00158 0.00622 0.00000 0.00000 -0.00520 + 48 2S 0.00471 -0.00706 0.00000 0.00000 0.01380 + 49 3S 0.01535 -0.00514 0.00000 0.00000 0.00934 + 50 4S -0.00514 0.00070 0.00000 0.00000 -0.00025 + 51 5PX 0.00000 0.00000 -0.07269 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 -0.07269 0.00000 + 53 5PZ -0.00934 0.00025 0.00000 0.00000 0.04153 + 54 6PX 0.00000 0.00000 -0.04868 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 -0.04868 0.00000 + 56 6PZ -0.00335 -0.00002 0.00000 0.00000 0.01131 + 57 7PX 0.00000 0.00000 -0.01580 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 -0.01580 0.00000 + 59 7PZ -0.00476 0.00014 0.00000 0.00000 0.00110 + 60 8D 0 -0.00052 -0.00006 0.00000 0.00000 0.00363 + 61 8D+1 0.00000 0.00000 0.00233 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00233 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00025 -0.00113 0.00000 0.00000 -0.00797 + 66 9D+1 0.00000 0.00000 0.00642 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00642 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.14542 + 32 6PY 0.00000 0.14542 + 33 6PZ 0.00000 0.00000 0.05213 + 34 7PX 0.01458 0.00000 0.00000 0.00184 + 35 7PY 0.00000 0.01458 0.00000 0.00000 0.00184 + 36 7PZ 0.00000 0.00000 -0.00076 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00646 0.00000 0.00000 + 38 8D+1 -0.00968 0.00000 0.00000 -0.00078 0.00000 + 39 8D-1 0.00000 -0.00968 0.00000 0.00000 -0.00078 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00098 0.00000 0.00000 + 43 9D+1 -0.00705 0.00000 0.00000 -0.00040 0.00000 + 44 9D-1 0.00000 -0.00705 0.00000 0.00000 -0.00040 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 -0.00089 0.00000 0.00000 + 48 2S 0.00000 0.00000 0.00295 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.00335 0.00000 0.00000 + 50 4S 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 5PX -0.04868 0.00000 0.00000 -0.01580 0.00000 + 52 5PY 0.00000 -0.04868 0.00000 0.00000 -0.01580 + 53 5PZ 0.00000 0.00000 0.01131 0.00000 0.00000 + 54 6PX -0.03259 0.00000 0.00000 -0.01051 0.00000 + 55 6PY 0.00000 -0.03259 0.00000 0.00000 -0.01051 + 56 6PZ 0.00000 0.00000 0.00278 0.00000 0.00000 + 57 7PX -0.01051 0.00000 0.00000 -0.00170 0.00000 + 58 7PY 0.00000 -0.01051 0.00000 0.00000 -0.00170 + 59 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.00102 0.00000 0.00000 + 61 8D+1 0.00152 0.00000 0.00000 -0.00037 0.00000 + 62 8D-1 0.00000 0.00152 0.00000 0.00000 -0.00037 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 -0.00283 0.00000 0.00000 + 66 9D+1 0.00424 0.00000 0.00000 0.00001 0.00000 + 67 9D-1 0.00000 0.00424 0.00000 0.00000 0.00001 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00019 + 37 8D 0 0.00017 0.00115 + 38 8D+1 0.00000 0.00000 0.00074 + 39 8D-1 0.00000 0.00000 0.00000 0.00074 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00005 -0.00045 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00062 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00062 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S -0.00342 0.00062 0.00000 0.00000 0.00000 + 48 2S 0.00500 -0.00122 0.00000 0.00000 0.00000 + 49 3S 0.00476 -0.00052 0.00000 0.00000 0.00000 + 50 4S -0.00014 -0.00006 0.00000 0.00000 0.00000 + 51 5PX 0.00000 0.00000 -0.00233 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 -0.00233 0.00000 + 53 5PZ 0.00110 -0.00363 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 -0.00152 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 -0.00152 0.00000 + 56 6PZ 0.00004 -0.00102 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00037 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00037 0.00000 + 59 7PZ -0.00014 -0.00020 0.00000 0.00000 0.00000 + 60 8D 0 0.00020 -0.00031 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 -0.00037 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 -0.00037 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00006 0.00061 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 -0.00050 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 -0.00050 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00051 + 43 9D+1 0.00000 0.00000 0.00059 + 44 9D-1 0.00000 0.00000 0.00000 0.00059 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 -0.00187 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00291 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00025 0.00000 0.00000 0.00000 + 50 4S 0.00000 -0.00113 0.00000 0.00000 0.00000 + 51 5PX 0.00000 0.00000 -0.00642 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 -0.00642 0.00000 + 53 5PZ 0.00000 0.00797 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 -0.00424 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 -0.00424 0.00000 + 56 6PZ 0.00000 0.00283 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 59 7PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 60 8D 0 0.00000 0.00061 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 -0.00050 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 -0.00050 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 -0.00042 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 -0.00054 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 -0.00054 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 O 1S 0.00000 1.04484 + 48 2S 0.00000 -0.08974 0.22647 + 49 3S 0.00000 -0.12877 0.25596 0.32430 + 50 4S 0.00000 -0.01491 0.02568 0.04950 0.01574 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.02521 -0.05690 -0.15893 -0.06262 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.01622 -0.04480 -0.08893 -0.02806 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 -0.00003 -0.00173 -0.00102 0.00068 + 60 8D 0 0.00000 -0.00100 0.00239 -0.00344 -0.00335 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00197 -0.00566 -0.00459 0.00015 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 5PX 0.33006 + 52 5PY 0.00000 0.33006 + 53 5PZ 0.00000 0.00000 0.27818 + 54 6PX 0.21909 0.00000 0.00000 0.14542 + 55 6PY 0.00000 0.21909 0.00000 0.00000 0.14542 + 56 6PZ 0.00000 0.00000 0.11793 0.00000 0.00000 + 57 7PX 0.02194 0.00000 0.00000 0.01458 0.00000 + 58 7PY 0.00000 0.02194 0.00000 0.00000 0.01458 + 59 7PZ 0.00000 0.00000 -0.00203 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.01658 0.00000 0.00000 + 61 8D+1 0.01459 0.00000 0.00000 0.00968 0.00000 + 62 8D-1 0.00000 0.01459 0.00000 0.00000 0.00968 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 -0.00420 0.00000 0.00000 + 66 9D+1 0.01064 0.00000 0.00000 0.00705 0.00000 + 67 9D-1 0.00000 0.01064 0.00000 0.00000 0.00705 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 6PZ 0.05213 + 57 7PX 0.00000 0.00184 + 58 7PY 0.00000 0.00000 0.00184 + 59 7PZ -0.00076 0.00000 0.00000 0.00019 + 60 8D 0 0.00646 0.00000 0.00000 -0.00017 0.00115 + 61 8D+1 0.00000 0.00078 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00078 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00098 0.00000 0.00000 -0.00005 -0.00045 + 66 9D+1 0.00000 0.00040 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00040 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 8D+1 0.00074 + 62 8D-1 0.00000 0.00074 + 63 8D+2 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00051 + 66 9D+1 0.00062 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00062 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 + 66 9D+1 0.00059 + 67 9D-1 0.00000 0.00059 + 68 9D+2 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03345 + 2 2S -0.06019 0.18370 + 3 3S -0.05078 0.12269 0.08757 + 4 4S -0.00886 0.02282 0.01657 0.00315 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.12866 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.03170 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00363 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.01021 0.02843 0.01701 0.00306 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00336 0.00336 0.00355 0.00073 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000 + 25 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000 + 26 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000 + 27 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.12867 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.05665 -0.13241 -0.09975 -0.01914 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.08520 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.02801 -0.05489 -0.04345 -0.00843 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00307 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00132 0.00402 0.00203 0.00034 0.00000 + 37 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00846 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00853 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000 + 48 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000 + 49 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000 + 50 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.12867 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ -0.05665 0.13241 0.09975 0.01914 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.08520 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ -0.02801 0.05489 0.04345 0.00843 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00307 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00132 -0.00402 -0.00203 -0.00034 0.00000 + 60 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00846 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00853 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.12866 + 7 5PZ 0.00000 0.26967 + 8 6PX 0.00000 0.00000 0.00781 + 9 6PY 0.03170 0.00000 0.00000 0.00781 + 10 6PZ 0.00000 0.00660 0.00000 0.00000 0.00289 + 11 7PX 0.00000 0.00000 0.00089 0.00000 0.00000 + 12 7PY 0.00363 0.00000 0.00000 0.00089 0.00000 + 13 7PZ 0.00000 0.00514 0.00000 0.00000 0.00027 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.02407 0.00000 0.00000 0.01303 + 25 2S 0.00000 0.04916 0.00000 0.00000 -0.01548 + 26 3S 0.00000 -0.01085 0.00000 0.00000 -0.02057 + 27 4S 0.00000 -0.02878 0.00000 0.00000 -0.00417 + 28 5PX 0.00000 0.00000 0.03170 0.00000 0.00000 + 29 5PY 0.12867 0.00000 0.00000 0.03170 0.00000 + 30 5PZ 0.00000 -0.18759 0.00000 0.00000 -0.01344 + 31 6PX 0.00000 0.00000 0.02099 0.00000 0.00000 + 32 6PY 0.08520 0.00000 0.00000 0.02099 0.00000 + 33 6PZ 0.00000 -0.06773 0.00000 0.00000 -0.00691 + 34 7PX 0.00000 0.00000 0.00076 0.00000 0.00000 + 35 7PY 0.00307 0.00000 0.00000 0.00076 0.00000 + 36 7PZ 0.00000 -0.00051 0.00000 0.00000 0.00025 + 37 8D 0 0.00000 0.01397 0.00000 0.00000 0.00046 + 38 8D+1 0.00000 0.00000 -0.00208 0.00000 0.00000 + 39 8D-1 -0.00846 0.00000 0.00000 -0.00208 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01054 0.00000 0.00000 0.00011 + 43 9D+1 0.00000 0.00000 -0.00210 0.00000 0.00000 + 44 9D-1 -0.00853 0.00000 0.00000 -0.00210 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.02407 0.00000 0.00000 -0.01303 + 48 2S 0.00000 -0.04916 0.00000 0.00000 0.01548 + 49 3S 0.00000 0.01085 0.00000 0.00000 0.02057 + 50 4S 0.00000 0.02878 0.00000 0.00000 0.00417 + 51 5PX 0.00000 0.00000 0.03170 0.00000 0.00000 + 52 5PY 0.12867 0.00000 0.00000 0.03170 0.00000 + 53 5PZ 0.00000 -0.18759 0.00000 0.00000 -0.01344 + 54 6PX 0.00000 0.00000 0.02099 0.00000 0.00000 + 55 6PY 0.08520 0.00000 0.00000 0.02099 0.00000 + 56 6PZ 0.00000 -0.06773 0.00000 0.00000 -0.00691 + 57 7PX 0.00000 0.00000 0.00076 0.00000 0.00000 + 58 7PY 0.00307 0.00000 0.00000 0.00076 0.00000 + 59 7PZ 0.00000 -0.00051 0.00000 0.00000 0.00025 + 60 8D 0 0.00000 -0.01397 0.00000 0.00000 -0.00046 + 61 8D+1 0.00000 0.00000 0.00208 0.00000 0.00000 + 62 8D-1 0.00846 0.00000 0.00000 0.00208 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.01054 0.00000 0.00000 -0.00011 + 66 9D+1 0.00000 0.00000 0.00210 0.00000 0.00000 + 67 9D-1 0.00853 0.00000 0.00000 0.00210 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00010 + 12 7PY 0.00000 0.00010 + 13 7PZ 0.00000 0.00000 0.00011 + 14 8D 0 0.00000 0.00000 0.00000 0.00511 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00006 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00224 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00014 -0.00730 0.00000 + 25 2S 0.00000 0.00000 0.00001 0.01185 0.00000 + 26 3S 0.00000 0.00000 -0.00133 0.00582 0.00000 + 27 4S 0.00000 0.00000 -0.00074 -0.00435 0.00000 + 28 5PX 0.00363 0.00000 0.00000 0.00000 0.04488 + 29 5PY 0.00000 0.00363 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00406 -0.01649 0.00000 + 31 6PX 0.00240 0.00000 0.00000 0.00000 0.02984 + 32 6PY 0.00000 0.00240 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00158 -0.00610 0.00000 + 34 7PX 0.00009 0.00000 0.00000 0.00000 0.00421 + 35 7PY 0.00000 0.00009 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00086 0.00000 + 37 8D 0 0.00000 0.00000 0.00027 0.00132 0.00000 + 38 8D+1 -0.00024 0.00000 0.00000 0.00000 -0.00137 + 39 8D-1 0.00000 -0.00024 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00018 0.00012 0.00000 + 43 9D+1 -0.00024 0.00000 0.00000 0.00000 -0.00047 + 44 9D-1 0.00000 -0.00024 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 -0.00014 -0.00730 0.00000 + 48 2S 0.00000 0.00000 -0.00001 0.01185 0.00000 + 49 3S 0.00000 0.00000 0.00133 0.00582 0.00000 + 50 4S 0.00000 0.00000 0.00074 -0.00435 0.00000 + 51 5PX 0.00363 0.00000 0.00000 0.00000 -0.04488 + 52 5PY 0.00000 0.00363 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 -0.00406 0.01649 0.00000 + 54 6PX 0.00240 0.00000 0.00000 0.00000 -0.02984 + 55 6PY 0.00000 0.00240 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 -0.00158 0.00610 0.00000 + 57 7PX 0.00009 0.00000 0.00000 0.00000 -0.00421 + 58 7PY 0.00000 0.00009 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 + 60 8D 0 0.00000 0.00000 -0.00027 0.00132 0.00000 + 61 8D+1 0.00024 0.00000 0.00000 0.00000 -0.00137 + 62 8D-1 0.00000 0.00024 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00018 0.00012 0.00000 + 66 9D+1 0.00024 0.00000 0.00000 0.00000 -0.00047 + 67 9D-1 0.00000 0.00024 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00036 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00050 + 21 9D-1 0.00224 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00361 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00526 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00753 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00132 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.01007 + 29 5PY 0.04488 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00504 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00669 + 32 6PY 0.02984 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00094 + 35 7PY 0.00421 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00018 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00031 + 39 8D-1 -0.00137 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00011 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00011 + 44 9D-1 -0.00047 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00000 0.00361 0.00000 + 48 2S 0.00000 0.00000 0.00000 -0.00526 0.00000 + 49 3S 0.00000 0.00000 0.00000 -0.00753 0.00000 + 50 4S 0.00000 0.00000 0.00000 -0.00132 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 -0.01007 + 52 5PY -0.04488 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00504 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 -0.00669 + 55 6PY -0.02984 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00257 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 -0.00094 + 58 7PY -0.00421 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00008 0.00000 + 60 8D 0 0.00000 0.00000 0.00000 0.00018 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00031 + 62 8D-1 -0.00137 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00011 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00011 + 67 9D-1 -0.00047 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00050 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 1.04484 + 25 2S 0.00000 0.00000 0.00000 -0.08974 0.22647 + 26 3S 0.00000 0.00000 0.00000 -0.12877 0.25596 + 27 4S 0.00000 0.00000 0.00000 -0.01491 0.02568 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.01007 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02521 0.05690 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00669 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.01622 0.04480 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00094 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00003 0.00173 + 37 8D 0 0.00000 0.00000 0.00000 -0.00100 0.00239 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00031 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00197 -0.00566 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00011 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00000 0.00026 0.00096 + 48 2S 0.00000 0.00000 0.00000 0.00096 -0.00351 + 49 3S 0.00000 0.00000 0.00000 -0.00158 0.00471 + 50 4S 0.00000 0.00000 0.00000 0.00622 -0.00706 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY -0.01007 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00520 -0.01380 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6PY -0.00669 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00089 -0.00295 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY -0.00094 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00342 -0.00500 + 60 8D 0 0.00000 0.00000 0.00000 0.00062 -0.00122 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 -0.00031 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 -0.00187 0.00291 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 -0.00011 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.32430 + 27 4S 0.04950 0.01574 + 28 5PX 0.00000 0.00000 0.33006 + 29 5PY 0.00000 0.00000 0.00000 0.33006 + 30 5PZ 0.15893 0.06262 0.00000 0.00000 0.27818 + 31 6PX 0.00000 0.00000 0.21909 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.21909 0.00000 + 33 6PZ 0.08893 0.02806 0.00000 0.00000 0.11793 + 34 7PX 0.00000 0.00000 0.02194 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.02194 0.00000 + 36 7PZ 0.00102 -0.00068 0.00000 0.00000 -0.00203 + 37 8D 0 -0.00344 -0.00335 0.00000 0.00000 -0.01658 + 38 8D+1 0.00000 0.00000 -0.01459 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01459 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00459 0.00015 0.00000 0.00000 0.00420 + 43 9D+1 0.00000 0.00000 -0.01064 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.01064 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S -0.00158 0.00622 0.00000 0.00000 -0.00520 + 48 2S 0.00471 -0.00706 0.00000 0.00000 0.01380 + 49 3S 0.01535 -0.00514 0.00000 0.00000 0.00934 + 50 4S -0.00514 0.00070 0.00000 0.00000 -0.00025 + 51 5PX 0.00000 0.00000 -0.07269 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 -0.07269 0.00000 + 53 5PZ -0.00934 0.00025 0.00000 0.00000 0.04153 + 54 6PX 0.00000 0.00000 -0.04868 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 -0.04868 0.00000 + 56 6PZ -0.00335 -0.00002 0.00000 0.00000 0.01131 + 57 7PX 0.00000 0.00000 -0.01580 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 -0.01580 0.00000 + 59 7PZ -0.00476 0.00014 0.00000 0.00000 0.00110 + 60 8D 0 -0.00052 -0.00006 0.00000 0.00000 0.00363 + 61 8D+1 0.00000 0.00000 0.00233 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00233 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00025 -0.00113 0.00000 0.00000 -0.00797 + 66 9D+1 0.00000 0.00000 0.00642 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00642 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.14542 + 32 6PY 0.00000 0.14542 + 33 6PZ 0.00000 0.00000 0.05213 + 34 7PX 0.01458 0.00000 0.00000 0.00184 + 35 7PY 0.00000 0.01458 0.00000 0.00000 0.00184 + 36 7PZ 0.00000 0.00000 -0.00076 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00646 0.00000 0.00000 + 38 8D+1 -0.00968 0.00000 0.00000 -0.00078 0.00000 + 39 8D-1 0.00000 -0.00968 0.00000 0.00000 -0.00078 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00098 0.00000 0.00000 + 43 9D+1 -0.00705 0.00000 0.00000 -0.00040 0.00000 + 44 9D-1 0.00000 -0.00705 0.00000 0.00000 -0.00040 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 -0.00089 0.00000 0.00000 + 48 2S 0.00000 0.00000 0.00295 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.00335 0.00000 0.00000 + 50 4S 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 5PX -0.04868 0.00000 0.00000 -0.01580 0.00000 + 52 5PY 0.00000 -0.04868 0.00000 0.00000 -0.01580 + 53 5PZ 0.00000 0.00000 0.01131 0.00000 0.00000 + 54 6PX -0.03259 0.00000 0.00000 -0.01051 0.00000 + 55 6PY 0.00000 -0.03259 0.00000 0.00000 -0.01051 + 56 6PZ 0.00000 0.00000 0.00278 0.00000 0.00000 + 57 7PX -0.01051 0.00000 0.00000 -0.00170 0.00000 + 58 7PY 0.00000 -0.01051 0.00000 0.00000 -0.00170 + 59 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.00102 0.00000 0.00000 + 61 8D+1 0.00152 0.00000 0.00000 -0.00037 0.00000 + 62 8D-1 0.00000 0.00152 0.00000 0.00000 -0.00037 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 -0.00283 0.00000 0.00000 + 66 9D+1 0.00424 0.00000 0.00000 0.00001 0.00000 + 67 9D-1 0.00000 0.00424 0.00000 0.00000 0.00001 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00019 + 37 8D 0 0.00017 0.00115 + 38 8D+1 0.00000 0.00000 0.00074 + 39 8D-1 0.00000 0.00000 0.00000 0.00074 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00005 -0.00045 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00062 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00062 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S -0.00342 0.00062 0.00000 0.00000 0.00000 + 48 2S 0.00500 -0.00122 0.00000 0.00000 0.00000 + 49 3S 0.00476 -0.00052 0.00000 0.00000 0.00000 + 50 4S -0.00014 -0.00006 0.00000 0.00000 0.00000 + 51 5PX 0.00000 0.00000 -0.00233 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 -0.00233 0.00000 + 53 5PZ 0.00110 -0.00363 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 -0.00152 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 -0.00152 0.00000 + 56 6PZ 0.00004 -0.00102 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00037 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00037 0.00000 + 59 7PZ -0.00014 -0.00020 0.00000 0.00000 0.00000 + 60 8D 0 0.00020 -0.00031 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 -0.00037 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 -0.00037 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00006 0.00061 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 -0.00050 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 -0.00050 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00051 + 43 9D+1 0.00000 0.00000 0.00059 + 44 9D-1 0.00000 0.00000 0.00000 0.00059 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 -0.00187 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00291 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00025 0.00000 0.00000 0.00000 + 50 4S 0.00000 -0.00113 0.00000 0.00000 0.00000 + 51 5PX 0.00000 0.00000 -0.00642 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 -0.00642 0.00000 + 53 5PZ 0.00000 0.00797 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 -0.00424 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 -0.00424 0.00000 + 56 6PZ 0.00000 0.00283 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 59 7PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 60 8D 0 0.00000 0.00061 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 -0.00050 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 -0.00050 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 -0.00042 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 -0.00054 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 -0.00054 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 O 1S 0.00000 1.04484 + 48 2S 0.00000 -0.08974 0.22647 + 49 3S 0.00000 -0.12877 0.25596 0.32430 + 50 4S 0.00000 -0.01491 0.02568 0.04950 0.01574 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.02521 -0.05690 -0.15893 -0.06262 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.01622 -0.04480 -0.08893 -0.02806 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 -0.00003 -0.00173 -0.00102 0.00068 + 60 8D 0 0.00000 -0.00100 0.00239 -0.00344 -0.00335 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00197 -0.00566 -0.00459 0.00015 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 5PX 0.33006 + 52 5PY 0.00000 0.33006 + 53 5PZ 0.00000 0.00000 0.27818 + 54 6PX 0.21909 0.00000 0.00000 0.14542 + 55 6PY 0.00000 0.21909 0.00000 0.00000 0.14542 + 56 6PZ 0.00000 0.00000 0.11793 0.00000 0.00000 + 57 7PX 0.02194 0.00000 0.00000 0.01458 0.00000 + 58 7PY 0.00000 0.02194 0.00000 0.00000 0.01458 + 59 7PZ 0.00000 0.00000 -0.00203 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.01658 0.00000 0.00000 + 61 8D+1 0.01459 0.00000 0.00000 0.00968 0.00000 + 62 8D-1 0.00000 0.01459 0.00000 0.00000 0.00968 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 -0.00420 0.00000 0.00000 + 66 9D+1 0.01064 0.00000 0.00000 0.00705 0.00000 + 67 9D-1 0.00000 0.01064 0.00000 0.00000 0.00705 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 6PZ 0.05213 + 57 7PX 0.00000 0.00184 + 58 7PY 0.00000 0.00000 0.00184 + 59 7PZ -0.00076 0.00000 0.00000 0.00019 + 60 8D 0 0.00646 0.00000 0.00000 -0.00017 0.00115 + 61 8D+1 0.00000 0.00078 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00078 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00098 0.00000 0.00000 -0.00005 -0.00045 + 66 9D+1 0.00000 0.00040 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00040 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 8D+1 0.00074 + 62 8D-1 0.00000 0.00074 + 63 8D+2 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00051 + 66 9D+1 0.00062 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00062 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 + 66 9D+1 0.00059 + 67 9D-1 0.00000 0.00059 + 68 9D+2 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06691 + 2 2S -0.02481 0.36740 + 3 3S -0.01824 0.19641 0.17514 + 4 4S -0.00132 0.01940 0.02542 0.00630 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.25733 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.03365 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00110 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00067 0.00075 0.00013 0.00000 + 25 2S -0.00033 0.00789 -0.00672 -0.00149 0.00000 + 26 3S 0.00054 -0.02509 -0.05763 -0.01033 0.00000 + 27 4S 0.00194 -0.02898 -0.03720 -0.00832 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.02687 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00290 0.05848 0.02790 0.00125 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.05225 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00905 0.06519 0.04273 0.00276 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00120 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00021 -0.00324 -0.00228 -0.00027 0.00000 + 37 8D 0 -0.00038 0.00333 0.00058 0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00307 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00119 0.00154 0.00060 0.00001 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00822 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 -0.00067 0.00075 0.00013 0.00000 + 48 2S -0.00033 0.00789 -0.00672 -0.00149 0.00000 + 49 3S 0.00054 -0.02509 -0.05763 -0.01033 0.00000 + 50 4S 0.00194 -0.02898 -0.03720 -0.00832 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.02687 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ -0.00290 0.05848 0.02790 0.00125 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.05225 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ -0.00905 0.06519 0.04273 0.00276 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00120 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00021 -0.00324 -0.00228 -0.00027 0.00000 + 60 8D 0 -0.00038 0.00333 0.00058 0.00001 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00307 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00119 0.00154 0.00060 0.00001 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00822 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.25733 + 7 5PZ 0.00000 0.53935 + 8 6PX 0.00000 0.00000 0.01562 + 9 6PY 0.03365 0.00000 0.00000 0.01562 + 10 6PZ 0.00000 0.00701 0.00000 0.00000 0.00578 + 11 7PX 0.00000 0.00000 0.00107 0.00000 0.00000 + 12 7PY 0.00110 0.00000 0.00000 0.00107 0.00000 + 13 7PZ 0.00000 0.00156 0.00000 0.00000 0.00033 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00261 0.00000 0.00000 0.00240 + 25 2S 0.00000 0.03005 0.00000 0.00000 -0.01392 + 26 3S 0.00000 -0.00789 0.00000 0.00000 -0.02638 + 27 4S 0.00000 -0.00769 0.00000 0.00000 -0.00352 + 28 5PX 0.00000 0.00000 0.00991 0.00000 0.00000 + 29 5PY 0.02687 0.00000 0.00000 0.00991 0.00000 + 30 5PZ 0.00000 0.11011 0.00000 0.00000 0.00123 + 31 6PX 0.00000 0.00000 0.02347 0.00000 0.00000 + 32 6PY 0.05225 0.00000 0.00000 0.02347 0.00000 + 33 6PZ 0.00000 0.03456 0.00000 0.00000 -0.00043 + 34 7PX 0.00000 0.00000 0.00099 0.00000 0.00000 + 35 7PY 0.00120 0.00000 0.00000 0.00099 0.00000 + 36 7PZ 0.00000 -0.00008 0.00000 0.00000 0.00018 + 37 8D 0 0.00000 0.00613 0.00000 0.00000 -0.00003 + 38 8D+1 0.00000 0.00000 0.00038 0.00000 0.00000 + 39 8D-1 0.00307 0.00000 0.00000 0.00038 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00064 0.00000 0.00000 -0.00005 + 43 9D+1 0.00000 0.00000 0.00167 0.00000 0.00000 + 44 9D-1 0.00822 0.00000 0.00000 0.00167 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 -0.00261 0.00000 0.00000 0.00240 + 48 2S 0.00000 0.03005 0.00000 0.00000 -0.01392 + 49 3S 0.00000 -0.00789 0.00000 0.00000 -0.02638 + 50 4S 0.00000 -0.00769 0.00000 0.00000 -0.00352 + 51 5PX 0.00000 0.00000 0.00991 0.00000 0.00000 + 52 5PY 0.02687 0.00000 0.00000 0.00991 0.00000 + 53 5PZ 0.00000 0.11011 0.00000 0.00000 0.00123 + 54 6PX 0.00000 0.00000 0.02347 0.00000 0.00000 + 55 6PY 0.05225 0.00000 0.00000 0.02347 0.00000 + 56 6PZ 0.00000 0.03456 0.00000 0.00000 -0.00043 + 57 7PX 0.00000 0.00000 0.00099 0.00000 0.00000 + 58 7PY 0.00120 0.00000 0.00000 0.00099 0.00000 + 59 7PZ 0.00000 -0.00008 0.00000 0.00000 0.00018 + 60 8D 0 0.00000 0.00613 0.00000 0.00000 -0.00003 + 61 8D+1 0.00000 0.00000 0.00038 0.00000 0.00000 + 62 8D-1 0.00307 0.00000 0.00000 0.00038 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 -0.00064 0.00000 0.00000 -0.00005 + 66 9D+1 0.00000 0.00000 0.00167 0.00000 0.00000 + 67 9D-1 0.00822 0.00000 0.00000 0.00167 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00020 + 12 7PY 0.00000 0.00020 + 13 7PZ 0.00000 0.00000 0.00021 + 14 8D 0 0.00000 0.00000 0.00000 0.01022 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00006 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00226 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00001 -0.00180 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.01032 0.00000 + 26 3S 0.00000 0.00000 -0.00090 0.00328 0.00000 + 27 4S 0.00000 0.00000 -0.00070 -0.00033 0.00000 + 28 5PX 0.00043 0.00000 0.00000 0.00000 0.02502 + 29 5PY 0.00000 0.00043 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00030 0.00863 0.00000 + 31 6PX 0.00148 0.00000 0.00000 0.00000 0.02310 + 32 6PY 0.00000 0.00148 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00064 -0.00062 0.00000 + 34 7PX 0.00014 0.00000 0.00000 0.00000 0.00071 + 35 7PY 0.00000 0.00014 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00001 0.00012 0.00000 + 37 8D 0 0.00000 0.00000 -0.00001 0.00018 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00091 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00002 -0.00003 0.00000 + 43 9D+1 0.00003 0.00000 0.00000 0.00000 0.00031 + 44 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00001 -0.00180 0.00000 + 48 2S 0.00000 0.00000 0.00000 0.01032 0.00000 + 49 3S 0.00000 0.00000 -0.00090 0.00328 0.00000 + 50 4S 0.00000 0.00000 -0.00070 -0.00033 0.00000 + 51 5PX 0.00043 0.00000 0.00000 0.00000 0.02502 + 52 5PY 0.00000 0.00043 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 -0.00030 0.00863 0.00000 + 54 6PX 0.00148 0.00000 0.00000 0.00000 0.02310 + 55 6PY 0.00000 0.00148 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 -0.00064 -0.00062 0.00000 + 57 7PX 0.00014 0.00000 0.00000 0.00000 0.00071 + 58 7PY 0.00000 0.00014 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00001 0.00012 0.00000 + 60 8D 0 0.00000 0.00000 -0.00001 0.00018 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00091 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00002 -0.00003 0.00000 + 66 9D+1 0.00003 0.00000 0.00000 0.00000 0.00031 + 67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.02000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00073 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00101 + 21 9D-1 0.00226 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00064 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00402 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00635 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00038 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00474 + 29 5PY 0.02502 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00825 + 32 6PY 0.02310 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00194 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00066 + 35 7PY 0.00071 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 39 8D-1 0.00091 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00000 0.00064 0.00000 + 48 2S 0.00000 0.00000 0.00000 -0.00402 0.00000 + 49 3S 0.00000 0.00000 0.00000 -0.00635 0.00000 + 50 4S 0.00000 0.00000 0.00000 -0.00038 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00474 + 52 5PY 0.02502 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00825 + 55 6PY 0.02310 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 -0.00194 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00066 + 58 7PY 0.00071 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 60 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 62 8D-1 0.00091 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00101 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 2.08969 + 25 2S 0.00000 0.00000 0.00000 -0.04041 0.45295 + 26 3S 0.00000 0.00000 0.00000 -0.04734 0.40555 + 27 4S 0.00000 0.00000 0.00000 -0.00209 0.01992 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00474 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00825 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00066 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00009 + 50 4S 0.00000 0.00000 0.00000 0.00019 -0.00134 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00474 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00825 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00001 -0.00026 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00066 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00027 -0.00221 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00033 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.64859 + 27 4S 0.07223 0.03149 + 28 5PX 0.00000 0.00000 0.66013 + 29 5PY 0.00000 0.00000 0.00000 0.66013 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.55637 + 31 6PX 0.00000 0.00000 0.21964 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.21964 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.11823 + 34 7PX 0.00000 0.00000 0.00574 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00574 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00053 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00019 0.00000 0.00000 0.00000 + 48 2S 0.00009 -0.00134 0.00000 0.00000 0.00000 + 49 3S 0.00166 -0.00224 0.00000 0.00000 -0.00024 + 50 4S -0.00224 0.00065 0.00000 0.00000 0.00002 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ -0.00024 0.00002 0.00000 0.00000 -0.00004 + 54 6PX 0.00000 0.00000 -0.00068 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 -0.00068 0.00000 + 56 6PZ -0.00100 -0.00001 0.00000 0.00000 -0.00118 + 57 7PX 0.00000 0.00000 -0.00119 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 -0.00119 0.00000 + 59 7PZ -0.00415 0.00017 0.00000 0.00000 -0.00012 + 60 8D 0 -0.00002 0.00000 0.00000 0.00000 -0.00001 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00008 -0.00025 0.00000 0.00000 0.00114 + 66 9D+1 0.00000 0.00000 0.00020 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00020 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.29085 + 32 6PY 0.00000 0.29085 + 33 6PZ 0.00000 0.00000 0.10426 + 34 7PX 0.01664 0.00000 0.00000 0.00368 + 35 7PY 0.00000 0.01664 0.00000 0.00000 0.00368 + 36 7PZ 0.00000 0.00000 -0.00086 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 48 2S 0.00000 0.00000 -0.00026 0.00000 0.00000 + 49 3S 0.00000 0.00000 -0.00100 0.00000 0.00000 + 50 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 5PX -0.00068 0.00000 0.00000 -0.00119 0.00000 + 52 5PY 0.00000 -0.00068 0.00000 0.00000 -0.00119 + 53 5PZ 0.00000 0.00000 -0.00118 0.00000 0.00000 + 54 6PX -0.00456 0.00000 0.00000 -0.00416 0.00000 + 55 6PY 0.00000 -0.00456 0.00000 0.00000 -0.00416 + 56 6PZ 0.00000 0.00000 -0.00168 0.00000 0.00000 + 57 7PX -0.00416 0.00000 0.00000 -0.00175 0.00000 + 58 7PY 0.00000 -0.00416 0.00000 0.00000 -0.00175 + 59 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 -0.00010 0.00000 0.00000 + 61 8D+1 0.00004 0.00000 0.00000 -0.00002 0.00000 + 62 8D-1 0.00000 0.00004 0.00000 0.00000 -0.00002 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00155 0.00000 0.00000 + 66 9D+1 0.00105 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00105 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00038 + 37 8D 0 0.00000 0.00229 + 38 8D+1 0.00000 0.00000 0.00148 + 39 8D-1 0.00000 0.00000 0.00000 0.00148 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00046 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00064 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00064 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00027 0.00000 0.00000 0.00000 0.00000 + 48 2S -0.00221 0.00000 0.00000 0.00000 0.00000 + 49 3S -0.00415 -0.00002 0.00000 0.00000 0.00000 + 50 4S 0.00017 0.00000 0.00000 0.00000 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ -0.00012 -0.00001 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 56 6PZ -0.00002 -0.00010 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 59 7PZ 0.00005 0.00000 0.00000 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00009 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00101 + 43 9D+1 0.00000 0.00000 0.00117 + 44 9D-1 0.00000 0.00000 0.00000 0.00117 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00033 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00008 0.00000 0.00000 0.00000 + 50 4S 0.00000 -0.00025 0.00000 0.00000 0.00000 + 51 5PX 0.00000 0.00000 0.00020 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00020 0.00000 + 53 5PZ 0.00000 0.00114 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.00105 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00105 0.00000 + 56 6PZ 0.00000 0.00155 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 8D 0 0.00000 0.00009 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00024 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00024 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 O 1S 0.00000 2.08969 + 48 2S 0.00000 -0.04041 0.45295 + 49 3S 0.00000 -0.04734 0.40555 0.64859 + 50 4S 0.00000 -0.00209 0.01992 0.07223 0.03149 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 5PX 0.66013 + 52 5PY 0.00000 0.66013 + 53 5PZ 0.00000 0.00000 0.55637 + 54 6PX 0.21964 0.00000 0.00000 0.29085 + 55 6PY 0.00000 0.21964 0.00000 0.00000 0.29085 + 56 6PZ 0.00000 0.00000 0.11823 0.00000 0.00000 + 57 7PX 0.00574 0.00000 0.00000 0.01664 0.00000 + 58 7PY 0.00000 0.00574 0.00000 0.00000 0.01664 + 59 7PZ 0.00000 0.00000 -0.00053 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 6PZ 0.10426 + 57 7PX 0.00000 0.00368 + 58 7PY 0.00000 0.00000 0.00368 + 59 7PZ -0.00086 0.00000 0.00000 0.00038 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00229 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00046 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 8D+1 0.00148 + 62 8D-1 0.00000 0.00148 + 63 8D+2 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00101 + 66 9D+1 0.00064 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00064 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 + 66 9D+1 0.00117 + 67 9D-1 0.00000 0.00117 + 68 9D+2 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 2.00019 1.00009 1.00009 0.00000 + 2 2S 0.71529 0.35764 0.35764 0.00000 + 3 3S 0.31619 0.15810 0.15810 0.00000 + 4 4S 0.01731 0.00865 0.00865 0.00000 + 5 5PX 0.47531 0.23765 0.23765 0.00000 + 6 5PY 0.47531 0.23765 0.23765 0.00000 + 7 5PZ 0.87179 0.43590 0.43590 0.00000 + 8 6PX 0.12319 0.06160 0.06160 0.00000 + 9 6PY 0.12319 0.06160 0.06160 0.00000 + 10 6PZ -0.06793 -0.03396 -0.03396 0.00000 + 11 7PX 0.00656 0.00328 0.00328 0.00000 + 12 7PY 0.00656 0.00328 0.00328 0.00000 + 13 7PZ -0.00291 -0.00145 -0.00145 0.00000 + 14 8D 0 0.04980 0.02490 0.02490 0.00000 + 15 8D+1 0.12235 0.06118 0.06118 0.00000 + 16 8D-1 0.12235 0.06118 0.06118 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.02535 -0.01268 -0.01268 0.00000 + 20 9D+1 0.03060 0.01530 0.01530 0.00000 + 21 9D-1 0.03060 0.01530 0.01530 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 1.99915 0.99958 0.99958 0.00000 + 25 2S 0.85639 0.42819 0.42819 0.00000 + 26 3S 0.94246 0.47123 0.47123 0.00000 + 27 4S 0.03357 0.01678 0.01678 0.00000 + 28 5PX 0.95081 0.47541 0.47541 0.00000 + 29 5PY 0.95081 0.47541 0.47541 0.00000 + 30 5PZ 0.87706 0.43853 0.43853 0.00000 + 31 6PX 0.62737 0.31369 0.31369 0.00000 + 32 6PY 0.62737 0.31369 0.31369 0.00000 + 33 6PZ 0.35149 0.17574 0.17574 0.00000 + 34 7PX 0.02267 0.01133 0.01133 0.00000 + 35 7PY 0.02267 0.01133 0.01133 0.00000 + 36 7PZ -0.01243 -0.00622 -0.00622 0.00000 + 37 8D 0 0.01160 0.00580 0.00580 0.00000 + 38 8D+1 0.00656 0.00328 0.00328 0.00000 + 39 8D-1 0.00656 0.00328 0.00328 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00353 0.00176 0.00176 0.00000 + 43 9D+1 0.01358 0.00679 0.00679 0.00000 + 44 9D-1 0.01358 0.00679 0.00679 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 O 1S 1.99915 0.99958 0.99958 0.00000 + 48 2S 0.85639 0.42819 0.42819 0.00000 + 49 3S 0.94246 0.47123 0.47123 0.00000 + 50 4S 0.03357 0.01678 0.01678 0.00000 + 51 5PX 0.95081 0.47541 0.47541 0.00000 + 52 5PY 0.95081 0.47541 0.47541 0.00000 + 53 5PZ 0.87706 0.43853 0.43853 0.00000 + 54 6PX 0.62737 0.31369 0.31369 0.00000 + 55 6PY 0.62737 0.31369 0.31369 0.00000 + 56 6PZ 0.35149 0.17574 0.17574 0.00000 + 57 7PX 0.02267 0.01133 0.01133 0.00000 + 58 7PY 0.02267 0.01133 0.01133 0.00000 + 59 7PZ -0.01243 -0.00622 -0.00622 0.00000 + 60 8D 0 0.01160 0.00580 0.00580 0.00000 + 61 8D+1 0.00656 0.00328 0.00328 0.00000 + 62 8D-1 0.00656 0.00328 0.00328 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00353 0.00176 0.00176 0.00000 + 66 9D+1 0.01358 0.00679 0.00679 0.00000 + 67 9D-1 0.01358 0.00679 0.00679 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.324343 0.533028 0.533028 + 2 O 0.533028 7.820811 -0.049039 + 3 O 0.533028 -0.049039 7.820811 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.609600 0.000000 + 2 O -0.304800 0.000000 + 3 O -0.304800 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.609600 0.000000 + 2 O -0.304800 0.000000 + 3 O -0.304800 0.000000 + Electronic spatial extent (au): = 114.3144 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.8637 YY= -14.8637 ZZ= -20.1042 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.7468 YY= 1.7468 ZZ= -3.4937 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.6416 YYYY= -11.6416 ZZZZ= -104.5385 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.8805 XXZZ= -19.2878 YYZZ= -19.2878 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.824738077283D+01 E-N=-5.593205055457D+02 KE= 1.872930054108D+02 + Symmetry AG KE= 1.013628581338D+02 + Symmetry B1G KE= 2.982868731940D-33 + Symmetry B2G KE= 4.659515500904D+00 + Symmetry B3G KE= 4.659515500904D+00 + Symmetry AU KE= 2.611119444370D-34 + Symmetry B1U KE= 6.929063609689D+01 + Symmetry B2U KE= 3.660240089106D+00 + Symmetry B3U KE= 3.660240089106D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -20.664030 29.201044 + 2 (SGG)--O -20.664000 29.200132 + 3 (SGG)--O -11.478250 16.031869 + 4 (SGG)--O -1.536552 2.761509 + 5 (SGU)--O -1.483612 2.866006 + 6 (SGG)--O -0.804011 2.687919 + 7 (SGU)--O -0.745826 2.578267 + 8 (PIU)--O -0.715231 1.830120 + 9 (PIU)--O -0.715231 1.830120 + 10 (PIG)--O -0.544601 2.329758 + 11 (PIG)--O -0.544601 2.329758 + 12 (SGG)--V 0.054812 0.217909 + 13 (PIU)--V 0.085943 0.150728 + 14 (PIU)--V 0.085943 0.150728 + 15 (SGU)--V 0.092882 0.144424 + 16 (SGG)--V 0.199167 0.322563 + 17 (PIU)--V 0.204502 1.875707 + 18 (PIU)--V 0.204502 1.875707 + 19 (PIG)--V 0.213693 0.314028 + 20 (PIG)--V 0.213693 0.314028 + 21 (SGG)--V 0.249299 0.904531 + 22 (SGU)--V 0.268605 0.291781 + 23 (PIU)--V 0.299071 0.635504 + 24 (PIU)--V 0.299071 0.635504 + 25 (SGU)--V 0.366796 0.675749 + 26 (DLTG)--V 0.403278 0.527365 + 27 (DLTG)--V 0.403278 0.527365 + 28 (SGG)--V 0.500275 2.154190 + 29 (PIG)--V 0.701503 1.124023 + 30 (PIG)--V 0.701503 1.124023 + 31 (PIU)--V 0.724384 1.633283 + 32 (PIU)--V 0.724384 1.633283 + 33 (SGG)--V 0.726901 1.806117 + 34 (SGU)--V 0.787365 1.222497 + 35 (SGG)--V 0.947483 1.581408 + 36 (DLTU)--V 0.968254 1.194708 + 37 (DLTU)--V 0.968254 1.194708 + 38 (PIG)--V 1.088306 1.428986 + 39 (PIG)--V 1.088306 1.428986 + 40 (SGU)--V 1.105646 3.191288 + 41 (DLTG)--V 1.165167 1.425047 + 42 (DLTG)--V 1.165167 1.425047 + 43 (PIU)--V 1.313025 2.789043 + 44 (PIU)--V 1.313025 2.789043 + 45 (SGG)--V 1.323659 2.598022 + 46 (SGU)--V 1.585305 4.930233 + 47 (DLTG)--V 1.618535 2.207036 + 48 (DLTG)--V 1.618535 2.207036 + 49 (PIG)--V 1.777243 4.361787 + 50 (PIG)--V 1.777243 4.361787 + 51 (PIU)--V 1.777300 3.582653 + 52 (PIU)--V 1.777300 3.582653 + 53 (SGU)--V 1.910403 3.345785 + 54 (PIG)--V 2.286097 2.998046 + 55 (PIG)--V 2.286097 2.998046 + 56 (SGG)--V 2.614878 4.311103 + 57 (SGU)--V 2.758485 4.773971 + 58 (SGG)--V 2.809619 4.823957 + 59 (DLTU)--V 3.517528 4.790646 + 60 (DLTU)--V 3.517528 4.790646 + 61 (PIU)--V 3.609080 4.956851 + 62 (PIU)--V 3.609080 4.956851 + 63 (DLTG)--V 3.634389 4.902895 + 64 (DLTG)--V 3.634389 4.902895 + 65 (SGG)--V 3.707856 5.856082 + 66 (PIG)--V 3.934828 5.264362 + 67 (PIG)--V 3.934828 5.264362 + 68 (SGG)--V 4.062178 6.582954 + 69 (SGU)--V 4.205089 6.244918 + Total kinetic energy from orbitals= 1.872930054108D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:26:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1O2\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\C\O,1,1.16287946\X,1,1.,2,90.\O,1,1.16287946,3,90.,2,180.,0 + \\Version=ES64L-G09RevD.01\State=1-SGG\HF=-187.6623123\MP2=-188.176403 + 2\MP3=-188.161933\PUHF=-187.6623123\PMP2-0=-188.1764032\MP4SDQ=-188.17 + 47418\CCSD=-188.1713829\CCSD(T)=-188.1925653\RMSD=9.039e-10\PG=D*H [O( + C1),C*(O1.O1)]\\@ + + + NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY + + -- ALFRED E. SMITH + Job cpu time: 0 days 0 hours 2 minutes 45.6 seconds. + File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:26:20 2019. diff --git a/G09/Small_core/Molecules/avdz/CO2.xyz b/G09/Small_core/Molecules/avdz/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Small_core/Molecules/avdz/CS.inp b/G09/Small_core/Molecules/avdz/CS.inp new file mode 100644 index 0000000..c3d8d7a --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CS.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Small_core/Molecules/avdz/CS.out b/G09/Small_core/Molecules/avdz/CS.out new file mode 100644 index 0000000..ebfdcdd --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CS.out @@ -0,0 +1,2269 @@ + Entering Gaussian System, Link 0=g09 + Input=CS.inp + Output=CS.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7171.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7172. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:26:20 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + Variables: + CS 1.54093 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 32 + AtmWgt= 12.0000000 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 6.0000000 16.0000000 + Leave Link 101 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.540932 + --------------------------------------------------------------------- + Stoichiometry CS + Framework group C*V[C*(CS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.120678 + 2 16 0 0.000000 0.000000 0.420254 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 + Leave Link 202 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.117774379459 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.117774379459 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.117774379459 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.117774379459 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.117774379459 + 0.1510000000D+00 0.1000000000D+01 + Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.794165392297 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.794165392297 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.794165392297 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.794165392297 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 0.794165392297 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 0.794165392297 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.794165392297 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.794165392297 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.794165392297 + 0.1520000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 32.9677148309 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 1.01D-03 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -434.938478876014 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) + (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 15:26:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1703086. + IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585 + LenX= 33088585 LenY= 33085228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -435.220798987527 + DIIS: error= 4.02D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -435.220798987527 IErMin= 1 ErrMin= 4.02D-02 + ErrMax= 4.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 + IDIUse=3 WtCom= 5.98D-01 WtEn= 4.02D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.418 Goal= None Shift= 0.000 + GapD= 0.418 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.04D-02 MaxDP=1.04D-01 OVMax= 2.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -435.257737772909 Delta-E= -0.036938785382 Rises=F Damp=F + DIIS: error= 3.52D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -435.257737772909 IErMin= 2 ErrMin= 3.52D-02 + ErrMax= 3.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-02 BMatP= 1.23D-01 + IDIUse=3 WtCom= 6.48D-01 WtEn= 3.52D-01 + Coeff-Com: 0.402D+00 0.598D+00 + Coeff-En: 0.381D+00 0.619D+00 + Coeff: 0.394D+00 0.606D+00 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=5.44D-03 MaxDP=6.45D-02 DE=-3.69D-02 OVMax= 1.08D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -435.331109180288 Delta-E= -0.073371407378 Rises=F Damp=F + DIIS: error= 6.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -435.331109180288 IErMin= 3 ErrMin= 6.34D-03 + ErrMax= 6.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 6.35D-02 + IDIUse=3 WtCom= 9.37D-01 WtEn= 6.34D-02 + Coeff-Com: -0.568D-01 0.552D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.532D-01 0.517D-01 0.100D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=9.12D-04 MaxDP=1.12D-02 DE=-7.34D-02 OVMax= 2.71D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -435.333604293583 Delta-E= -0.002495113295 Rises=F Damp=F + DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -435.333604293583 IErMin= 4 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.28D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.154D-01-0.767D-01-0.371D+00 0.143D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.151D-01-0.754D-01-0.365D+00 0.143D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=5.90D-04 MaxDP=7.93D-03 DE=-2.50D-03 OVMax= 1.06D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -435.333900689887 Delta-E= -0.000296396304 Rises=F Damp=F + DIIS: error= 5.24D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -435.333900689887 IErMin= 5 ErrMin= 5.24D-04 + ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 1.30D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 + Coeff-Com: -0.261D-02 0.127D-01 0.693D-01-0.444D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.259D-02 0.126D-01 0.689D-01-0.442D+00 0.136D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.96D-04 MaxDP=2.30D-03 DE=-2.96D-04 OVMax= 2.90D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -435.333919681393 Delta-E= -0.000018991506 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -435.333919681393 IErMin= 6 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 6.07D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: -0.735D-03 0.547D-02 0.253D-01-0.798D-01-0.149D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.735D-03 0.547D-02 0.253D-01-0.797D-01-0.149D+00 0.120D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=5.04D-05 MaxDP=5.36D-04 DE=-1.90D-05 OVMax= 6.57D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -435.333920839531 Delta-E= -0.000001158138 Rises=F Damp=F + DIIS: error= 3.58D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -435.333920839531 IErMin= 7 ErrMin= 3.58D-05 + ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 3.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00 + Coeff: 0.119D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=9.20D-06 MaxDP=1.24D-04 DE=-1.16D-06 OVMax= 1.70D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -435.333920892757 Delta-E= -0.000000053226 Rises=F Damp=F + DIIS: error= 6.27D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -435.333920892757 IErMin= 8 ErrMin= 6.27D-06 + ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 1.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02 + Coeff-Com: -0.238D+00 0.123D+01 + Coeff: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02 + Coeff: -0.238D+00 0.123D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.44D-05 DE=-5.32D-08 OVMax= 2.91D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -435.333920894027 Delta-E= -0.000000001270 Rises=F Damp=F + DIIS: error= 2.41D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -435.333920894027 IErMin= 9 ErrMin= 2.41D-07 + ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 5.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02 + Coeff-Com: 0.206D-01-0.184D+00 0.116D+01 + Coeff: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02 + Coeff: 0.206D-01-0.184D+00 0.116D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.11D-07 MaxDP=1.53D-06 DE=-1.27D-09 OVMax= 2.15D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -435.333920894035 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 5.57D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -435.333920894035 IErMin=10 ErrMin= 5.57D-08 + ErrMax= 5.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-14 BMatP= 3.67D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03 + Coeff-Com: 0.136D-02 0.689D-02-0.197D+00 0.119D+01 + Coeff: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03 + Coeff: 0.136D-02 0.689D-02-0.197D+00 0.119D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.21D-08 MaxDP=4.70D-07 DE=-7.50D-12 OVMax= 3.33D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -435.333920894035 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.85D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -435.333920894035 IErMin=11 ErrMin= 8.85D-09 + ErrMax= 8.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-15 BMatP= 8.76D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04 + Coeff-Com: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01 + Coeff: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04 + Coeff: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=3.86D-09 MaxDP=7.70D-08 DE=-1.14D-13 OVMax= 4.45D-08 + + SCF Done: E(ROHF) = -435.333920894 A.U. after 11 cycles + NFock= 11 Conv=0.39D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.352466853670D+02 PE=-1.100519924754D+03 EE= 1.969716036619D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:26:21 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.09D-06 + Largest core mixing into a valence orbital is 5.58D-06 + Largest valence mixing into a core orbital is 7.09D-06 + Largest core mixing into a valence orbital is 5.58D-06 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 11 NBE= 11 NFC= 1 NFV= 0 + NROrb= 49 NOA= 10 NOB= 10 NVA= 39 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.14128085D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14128085D+02 + + Singles contribution to E2= -0.1145678162D-15 + Leave Link 801 at Fri Apr 5 15:26:22 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 10 LenV= 33323113 + LASXX= 129815 LTotXX= 129815 LenRXX= 129815 + LTotAB= 146754 MaxLAS= 727650 LenRXY= 727650 + NonZer= 767340 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2430329 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 10 LenV= 33323113 + LASXX= 129815 LTotXX= 129815 LenRXX= 727650 + LTotAB= 92105 MaxLAS= 727650 LenRXY= 92105 + NonZer= 767340 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2392619 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1780667121D-01 E2= -0.3460791848D-01 + alpha-beta T2 = 0.9670701407D-01 E2= -0.1947792655D+00 + beta-beta T2 = 0.1780667121D-01 E2= -0.3460791848D-01 + ANorm= 0.1064105425D+01 + E2 = -0.2639951024D+00 EUMP2 = -0.43559791599647D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43533392089D+03 E(PMP2)= -0.43559791600D+03 + Leave Link 804 at Fri Apr 5 15:26:23 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + MP4(R+Q)= 0.18449262D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.2754545D-02 conv= 1.00D-05. + RLE energy= -0.2556014190 + E3= -0.97799388D-02 EROMP3= -0.43560769594D+03 + E4(SDQ)= -0.74687909D-02 ROMP4(SDQ)= -0.43561516473D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.25532578 E(Corr)= -435.58924667 + NORM(A)= 0.10594401D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 4.4497777D-01 conv= 1.00D-05. + RLE energy= -0.2578921870 + DE(Corr)= -0.26454345 E(CORR)= -435.59846435 Delta=-9.22D-03 + NORM(A)= 0.10603715D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.4581645D-01 conv= 1.00D-05. + RLE energy= -0.2682921407 + DE(Corr)= -0.26766982 E(CORR)= -435.60159071 Delta=-3.13D-03 + NORM(A)= 0.10671807D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 2.1177232D-01 conv= 1.00D-05. + RLE energy= -0.2806051326 + DE(Corr)= -0.27201501 E(CORR)= -435.60593590 Delta=-4.35D-03 + NORM(A)= 0.10818483D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.4979245D-02 conv= 1.00D-05. + RLE energy= -0.2796700826 + DE(Corr)= -0.28034246 E(CORR)= -435.61426335 Delta=-8.33D-03 + NORM(A)= 0.10810808D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 7.0120861D-03 conv= 1.00D-05. + RLE energy= -0.2796301690 + DE(Corr)= -0.27958762 E(CORR)= -435.61350851 Delta= 7.55D-04 + NORM(A)= 0.10813324D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.8296200D-03 conv= 1.00D-05. + RLE energy= -0.2796133473 + DE(Corr)= -0.27961361 E(CORR)= -435.61353450 Delta=-2.60D-05 + NORM(A)= 0.10813692D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 7.5042145D-04 conv= 1.00D-05. + RLE energy= -0.2796183982 + DE(Corr)= -0.27962315 E(CORR)= -435.61354404 Delta=-9.54D-06 + NORM(A)= 0.10813685D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.9716592D-04 conv= 1.00D-05. + RLE energy= -0.2796168917 + DE(Corr)= -0.27961538 E(CORR)= -435.61353628 Delta= 7.76D-06 + NORM(A)= 0.10813701D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 7.2951791D-05 conv= 1.00D-05. + RLE energy= -0.2796166619 + DE(Corr)= -0.27961679 E(CORR)= -435.61353768 Delta=-1.41D-06 + NORM(A)= 0.10813698D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 2.4293874D-05 conv= 1.00D-05. + RLE energy= -0.2796167452 + DE(Corr)= -0.27961657 E(CORR)= -435.61353746 Delta= 2.22D-07 + NORM(A)= 0.10813704D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 8.2428599D-06 conv= 1.00D-05. + RLE energy= -0.2796168501 + DE(Corr)= -0.27961682 E(CORR)= -435.61353771 Delta=-2.51D-07 + NORM(A)= 0.10813706D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.7127601D-06 conv= 1.00D-05. + RLE energy= -0.2796168457 + DE(Corr)= -0.27961682 E(CORR)= -435.61353771 Delta= 3.49D-09 + NORM(A)= 0.10813707D+01 + CI/CC converged in 13 iterations to DelEn= 3.49D-09 Conv= 1.00D-07 ErrA1= 3.71D-06 Conv= 1.00D-05 + Largest amplitude= 7.81D-02 + Time for triples= 40.71 seconds. + T4(CCSD)= -0.18038538D-01 + T5(CCSD)= 0.17537530D-02 + CCSD(T)= -0.43562982250D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:28:35 2019, MaxMem= 33554432 cpu: 48.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -92.00593 -11.36731 -9.01326 -6.69421 -6.69199 + Alpha occ. eigenvalues -- -6.69199 -1.10568 -0.69480 -0.47257 -0.46364 + Alpha occ. eigenvalues -- -0.46364 + Alpha virt. eigenvalues -- 0.04739 0.04739 0.06535 0.11113 0.11113 + Alpha virt. eigenvalues -- 0.11437 0.12792 0.16630 0.16630 0.24726 + Alpha virt. eigenvalues -- 0.31948 0.33261 0.33261 0.46586 0.46586 + Alpha virt. eigenvalues -- 0.50170 0.53759 0.53759 0.64794 0.64794 + Alpha virt. eigenvalues -- 0.65544 0.78974 0.78974 0.83136 0.89191 + Alpha virt. eigenvalues -- 0.95666 0.95666 1.10445 1.10445 1.10813 + Alpha virt. eigenvalues -- 1.10813 1.13456 1.43430 1.67557 1.67557 + Alpha virt. eigenvalues -- 1.85897 1.85897 1.88153 2.29799 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -92.00593 -11.36731 -9.01326 -6.69421 -6.69199 + 1 1 C 1S -0.00001 0.99782 -0.00066 0.00074 0.00000 + 2 2S -0.00016 0.01734 -0.00226 -0.00072 0.00000 + 3 3S 0.00143 -0.02032 0.02275 -0.00125 0.00000 + 4 4S 0.00011 -0.00872 -0.00206 -0.00090 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 7 5PZ -0.00003 0.00288 -0.00015 -0.00110 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00021 + 10 6PZ 0.00077 -0.01153 0.01149 -0.00019 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008 + 13 7PZ 0.00000 -0.00240 -0.00105 -0.00017 0.00000 + 14 8D 0 -0.00004 0.00113 -0.00029 -0.00067 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00014 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00014 -0.00342 0.00164 0.00045 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 1.00127 -0.00009 -0.27481 -0.00049 0.00000 + 25 2S -0.00435 -0.00044 1.03709 0.00168 0.00000 + 26 3S 0.00107 -0.00170 0.04019 -0.00115 0.00000 + 27 4S -0.00196 0.01579 -0.03623 0.00041 0.00000 + 28 5S -0.00002 0.01012 0.00455 0.00139 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.99643 + 31 6PZ -0.00003 -0.00002 -0.00110 0.99618 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.01084 + 34 7PZ -0.00002 0.00023 -0.00125 0.01131 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.00095 + 37 8PZ 0.00092 -0.01058 0.01442 -0.00171 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00028 + 40 9PZ -0.00003 -0.00175 -0.00131 -0.00024 0.00000 + 41 10D 0 0.00001 -0.00073 0.00063 -0.00030 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00031 0.00264 -0.00518 0.00062 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00014 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.69199 -1.10568 -0.69480 -0.47257 -0.46364 + 1 1 C 1S 0.00000 -0.12791 0.14176 0.08941 0.00000 + 2 2S 0.00000 0.26930 -0.32225 -0.21001 0.00000 + 3 3S 0.00000 0.23236 -0.45139 -0.36128 0.00000 + 4 4S 0.00000 0.05982 -0.06299 -0.04621 0.00000 + 5 5PX 0.00005 0.00000 0.00000 0.00000 0.27690 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.18324 0.00197 0.48549 0.00000 + 8 6PX 0.00021 0.00000 0.00000 0.00000 0.17580 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.07400 -0.06126 0.26264 0.00000 + 11 7PX -0.00008 0.00000 0.00000 0.00000 0.01073 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.01036 -0.00428 0.01107 0.00000 + 14 8D 0 0.00000 0.03188 -0.00557 0.03358 0.00000 + 15 8D+1 0.00014 0.00000 0.00000 0.00000 0.04411 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01081 -0.02374 0.01672 0.00000 + 20 9D+1 0.00004 0.00000 0.00000 0.00000 0.02489 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.06167 0.04773 -0.00090 0.00000 + 25 2S 0.00000 -0.22591 -0.18399 0.01256 0.00000 + 26 3S 0.00000 0.39089 0.30845 0.00459 0.00000 + 27 4S 0.00000 0.26231 0.54326 -0.14486 0.00000 + 28 5S 0.00000 -0.07305 0.08328 -0.04857 0.00000 + 29 6PX 0.99643 0.00000 0.00000 0.00000 -0.21574 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.07773 -0.14494 0.15444 0.00000 + 32 7PX 0.01084 0.00000 0.00000 0.00000 0.49634 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 -0.14206 0.32159 -0.34949 0.00000 + 35 8PX -0.00095 0.00000 0.00000 0.00000 0.37731 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00677 0.08460 -0.19185 0.00000 + 38 9PX 0.00028 0.00000 0.00000 0.00000 0.01370 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.02319 -0.01484 0.00267 0.00000 + 41 10D 0 0.00000 0.04315 -0.03894 0.03235 0.00000 + 42 10D+1 0.00002 0.00000 0.00000 0.00000 -0.05425 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.01369 0.02216 -0.00132 0.00000 + 47 11D+1 0.00014 0.00000 0.00000 0.00000 -0.00579 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O V V V V + Eigenvalues -- -0.46364 0.04739 0.04739 0.06535 0.11113 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.01875 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00495 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.83264 0.00000 + 4 4S 0.00000 0.00000 0.00000 6.33510 0.00000 + 5 5PX 0.00000 0.00000 0.39949 0.00000 -0.05147 + 6 5PY 0.27690 0.39949 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.03556 0.00000 + 8 6PX 0.00000 0.00000 0.42123 0.00000 -0.14646 + 9 6PY 0.17580 0.42123 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.77076 0.00000 + 11 7PX 0.00000 0.00000 0.77211 0.00000 0.40423 + 12 7PY 0.01073 0.77211 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 2.04308 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00263 0.00000 + 15 8D+1 0.00000 0.00000 0.00393 0.00000 -0.01758 + 16 8D-1 0.04411 0.00393 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.17516 0.00000 + 20 9D+1 0.00000 0.00000 0.04535 0.00000 0.02522 + 21 9D-1 0.02489 0.04535 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 -0.01183 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.05813 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.06400 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.74667 0.00000 + 28 5S 0.00000 0.00000 0.00000 -6.01924 0.00000 + 29 6PX 0.00000 0.00000 0.10750 0.00000 0.05828 + 30 6PY -0.21574 0.10750 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.01493 0.00000 + 32 7PX 0.00000 0.00000 -0.25481 0.00000 -0.11486 + 33 7PY 0.49634 -0.25481 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.03559 0.00000 + 35 8PX 0.00000 0.00000 -0.37184 0.00000 -0.43496 + 36 8PY 0.37731 -0.37184 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.73226 0.00000 + 38 9PX 0.00000 0.00000 -0.75095 0.00000 0.87409 + 39 9PY 0.01370 -0.75095 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 2.58387 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.02325 0.00000 + 42 10D+1 0.00000 0.00000 -0.09611 0.00000 0.02270 + 43 10D-1 -0.05425 -0.09611 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.25853 0.00000 + 47 11D+1 0.00000 0.00000 -0.04340 0.00000 0.02568 + 48 11D-1 -0.00579 -0.04340 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.11113 0.11437 0.12792 0.16630 0.16630 + 1 1 C 1S 0.00000 0.05473 0.02115 0.00000 0.00000 + 2 2S 0.00000 -0.10828 -0.10857 0.00000 0.00000 + 3 3S 0.00000 -0.28749 0.35084 0.00000 0.00000 + 4 4S 0.00000 0.34772 2.83848 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.27072 + 6 5PY -0.05147 0.00000 0.00000 -0.27072 0.00000 + 7 5PZ 0.00000 0.06278 -0.08340 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.42325 + 9 6PY -0.14646 0.00000 0.00000 -0.42325 0.00000 + 10 6PZ 0.00000 0.53009 0.65310 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 1.98027 + 12 7PY 0.40423 0.00000 0.00000 1.98027 0.00000 + 13 7PZ 0.00000 -0.99573 2.22266 0.00000 0.00000 + 14 8D 0 0.00000 0.01529 -0.01836 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02642 + 16 8D-1 -0.01758 0.00000 0.00000 -0.02642 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.09006 0.33735 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.13894 + 21 9D-1 0.02522 0.00000 0.00000 0.13894 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 -0.00397 -0.00195 0.00000 0.00000 + 25 2S 0.00000 0.06981 0.04654 0.00000 0.00000 + 26 3S 0.00000 0.05904 0.04815 0.00000 0.00000 + 27 4S 0.00000 -1.02355 -1.21543 0.00000 0.00000 + 28 5S 0.00000 1.43974 -2.71869 0.00000 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.07695 + 30 6PY 0.05828 0.00000 0.00000 -0.07695 0.00000 + 31 6PZ 0.00000 0.03495 0.00372 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.16914 + 33 7PY -0.11486 0.00000 0.00000 0.16914 0.00000 + 34 7PZ 0.00000 -0.06344 0.00109 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.37174 + 36 8PY -0.43496 0.00000 0.00000 0.37174 0.00000 + 37 8PZ 0.00000 0.10287 0.72448 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -1.85848 + 39 9PY 0.87409 0.00000 0.00000 -1.85848 0.00000 + 40 9PZ 0.00000 0.07377 -0.61883 0.00000 0.00000 + 41 10D 0 0.00000 -0.04513 -0.09838 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.03458 + 43 10D-1 0.02270 0.00000 0.00000 0.03458 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.09534 -0.14470 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.19001 + 48 11D-1 0.02568 0.00000 0.00000 0.19001 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.24726 0.31948 0.33261 0.33261 0.46586 + 1 1 C 1S -0.01271 -0.05593 0.00000 0.00000 0.00000 + 2 2S 0.21431 0.10476 0.00000 0.00000 0.00000 + 3 3S -2.17965 0.64320 0.00000 0.00000 0.00000 + 4 4S -12.83116 3.03374 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.11837 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.05949 0.32674 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.79592 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -2.01747 1.19050 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.06543 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -3.52459 1.21304 0.00000 0.00000 0.00000 + 14 8D 0 -0.03846 0.01431 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00488 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00215 0.00000 + 18 8D-2 0.00000 0.00000 0.00215 0.00000 0.00000 + 19 9D 0 -0.44411 0.23259 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.38068 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.33727 0.00000 + 23 9D-2 0.00000 0.00000 0.33727 0.00000 0.00000 + 24 2 S 1S -0.02584 -0.01120 0.00000 0.00000 0.00000 + 25 2S 0.07219 0.08946 0.00000 0.00000 0.00000 + 26 3S -0.22179 -0.00993 0.00000 0.00000 0.00000 + 27 4S 0.55520 -1.38991 0.00000 0.00000 0.00000 + 28 5S 14.12809 -2.86771 0.00000 0.00000 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.03722 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00863 -0.08187 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.12461 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ -0.01208 0.18164 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.12324 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ -2.36581 1.54721 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.26692 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ -3.49913 -0.13429 0.00000 0.00000 0.00000 + 41 10D 0 0.04319 0.16275 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.12213 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.11205 0.00000 + 45 10D-2 0.00000 0.00000 0.11205 0.00000 0.00000 + 46 11D 0 0.78277 0.45714 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.96967 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.71410 0.00000 + 50 11D-2 0.00000 0.00000 0.71410 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.46586 0.50170 0.53759 0.53759 0.64794 + 1 1 C 1S 0.00000 0.03072 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.03353 0.00000 0.00000 0.00000 + 3 3S 0.00000 -1.65392 0.00000 0.00000 0.00000 + 4 4S 0.00000 -1.66663 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.11837 0.00000 0.00000 0.00000 -0.43648 + 7 5PZ 0.00000 -0.01690 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.79592 0.00000 0.00000 0.00000 -1.53532 + 10 6PZ 0.00000 -1.48888 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.06543 0.00000 0.00000 0.00000 -0.97928 + 13 7PZ 0.00000 -1.17352 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.01849 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.00488 0.00000 0.00000 0.00000 0.03049 + 17 8D+2 0.00000 0.00000 -0.04086 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.04086 0.00000 + 19 9D 0 0.00000 -1.66114 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.38068 0.00000 0.00000 0.00000 -2.07603 + 22 9D+2 0.00000 0.00000 1.14747 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 1.14747 0.00000 + 24 2 S 1S 0.00000 -0.01967 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.06247 0.00000 0.00000 0.00000 + 26 3S 0.00000 -0.36060 0.00000 0.00000 0.00000 + 27 4S 0.00000 3.49621 0.00000 0.00000 0.00000 + 28 5S 0.00000 1.04844 0.00000 0.00000 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.03722 0.00000 0.00000 0.00000 -0.05187 + 31 6PZ 0.00000 -0.08504 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY -0.12461 0.00000 0.00000 0.00000 0.11764 + 34 7PZ 0.00000 0.20954 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.12324 0.00000 0.00000 0.00000 2.08135 + 37 8PZ 0.00000 -1.69480 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY -0.26692 0.00000 0.00000 0.00000 0.70876 + 40 9PZ 0.00000 0.51069 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 -0.01002 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.12213 0.00000 0.00000 0.00000 0.11143 + 44 10D+2 0.00000 0.00000 -0.04022 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 -0.04022 0.00000 + 46 11D 0 0.00000 0.09857 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.96967 0.00000 0.00000 0.00000 -1.91799 + 49 11D+2 0.00000 0.00000 -0.84686 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 -0.84686 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.64794 0.65544 0.78974 0.78974 0.83136 + 1 1 C 1S 0.00000 0.15033 0.00000 0.00000 0.05355 + 2 2S 0.00000 -0.06355 0.00000 0.00000 -0.14532 + 3 3S 0.00000 -9.74279 0.00000 0.00000 -1.54750 + 4 4S 0.00000 -10.18099 0.00000 0.00000 -2.83419 + 5 5PX -0.43648 0.00000 0.00000 0.45229 0.00000 + 6 5PY 0.00000 0.00000 0.45229 0.00000 0.00000 + 7 5PZ 0.00000 -0.05822 0.00000 0.00000 0.82765 + 8 6PX -1.53532 0.00000 0.00000 -0.50459 0.00000 + 9 6PY 0.00000 0.00000 -0.50459 0.00000 0.00000 + 10 6PZ 0.00000 -6.83040 0.00000 0.00000 -3.13233 + 11 7PX -0.97928 0.00000 0.00000 -0.00721 0.00000 + 12 7PY 0.00000 0.00000 -0.00721 0.00000 0.00000 + 13 7PZ 0.00000 -2.23926 0.00000 0.00000 -0.58435 + 14 8D 0 0.00000 -0.02932 0.00000 0.00000 -0.14891 + 15 8D+1 0.03049 0.00000 0.00000 0.10399 0.00000 + 16 8D-1 0.00000 0.00000 0.10399 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -1.45160 0.00000 0.00000 -0.65522 + 20 9D+1 -2.07603 0.00000 0.00000 -0.35521 0.00000 + 21 9D-1 0.00000 0.00000 -0.35521 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.01246 0.00000 0.00000 -0.03216 + 25 2S 0.00000 -0.31795 0.00000 0.00000 -0.08975 + 26 3S 0.00000 -0.31112 0.00000 0.00000 -0.57195 + 27 4S 0.00000 7.81666 0.00000 0.00000 3.56493 + 28 5S 0.00000 11.45197 0.00000 0.00000 2.10511 + 29 6PX -0.05187 0.00000 0.00000 -0.27198 0.00000 + 30 6PY 0.00000 0.00000 -0.27198 0.00000 0.00000 + 31 6PZ 0.00000 0.07208 0.00000 0.00000 -0.08813 + 32 7PX 0.11764 0.00000 0.00000 1.14848 0.00000 + 33 7PY 0.00000 0.00000 1.14848 0.00000 0.00000 + 34 7PZ 0.00000 -0.18347 0.00000 0.00000 0.18139 + 35 8PX 2.08135 0.00000 0.00000 -1.03730 0.00000 + 36 8PY 0.00000 0.00000 -1.03730 0.00000 0.00000 + 37 8PZ 0.00000 -7.73517 0.00000 0.00000 -1.92303 + 38 9PX 0.70876 0.00000 0.00000 0.55757 0.00000 + 39 9PY 0.00000 0.00000 0.55757 0.00000 0.00000 + 40 9PZ 0.00000 -2.48233 0.00000 0.00000 -0.15602 + 41 10D 0 0.00000 -0.04429 0.00000 0.00000 0.49177 + 42 10D+1 0.11143 0.00000 0.00000 -0.09017 0.00000 + 43 10D-1 0.00000 0.00000 -0.09017 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 3.01678 0.00000 0.00000 -0.41706 + 47 11D+1 -1.91799 0.00000 0.00000 0.01269 0.00000 + 48 11D-1 0.00000 0.00000 0.01269 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.89191 0.95666 0.95666 1.10445 1.10445 + 1 1 C 1S -0.00754 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.58470 0.00000 0.00000 0.00000 0.00000 + 3 3S -3.39088 0.00000 0.00000 0.00000 0.00000 + 4 4S -4.45260 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.83505 0.00000 0.00000 + 6 5PY 0.00000 -0.83505 0.00000 0.00000 0.00000 + 7 5PZ -0.09718 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 3.00047 0.00000 0.00000 + 9 6PY 0.00000 3.00047 0.00000 0.00000 0.00000 + 10 6PZ -1.26529 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.28011 0.00000 0.00000 + 12 7PY 0.00000 -0.28011 0.00000 0.00000 0.00000 + 13 7PZ -1.33988 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.11196 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.01045 0.00000 0.00000 + 16 8D-1 0.00000 -0.01045 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.13061 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.13061 + 19 9D 0 0.14941 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 1.60652 0.00000 0.00000 + 21 9D-1 0.00000 1.60652 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.08716 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.08716 + 24 2 S 1S 0.04796 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.07280 0.00000 0.00000 0.00000 0.00000 + 26 3S 0.78963 0.00000 0.00000 0.00000 0.00000 + 27 4S -0.18362 0.00000 0.00000 0.00000 0.00000 + 28 5S 6.13466 0.00000 0.00000 0.00000 0.00000 + 29 6PX 0.00000 0.00000 -0.14010 0.00000 0.00000 + 30 6PY 0.00000 -0.14010 0.00000 0.00000 0.00000 + 31 6PZ -0.24906 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.65816 0.00000 0.00000 + 33 7PY 0.00000 0.65816 0.00000 0.00000 0.00000 + 34 7PZ 1.09709 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 -2.94325 0.00000 0.00000 + 36 8PY 0.00000 -2.94325 0.00000 0.00000 0.00000 + 37 8PZ -3.40117 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.32712 0.00000 0.00000 + 39 9PY 0.00000 0.32712 0.00000 0.00000 0.00000 + 40 9PZ -0.97577 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.32391 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.23675 0.00000 0.00000 + 43 10D-1 0.00000 0.23675 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 1.21096 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 1.21096 + 46 11D 0 0.67493 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 1.37291 0.00000 0.00000 + 48 11D-1 0.00000 1.37291 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 -0.86827 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 -0.86827 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.10813 1.10813 1.13456 1.43430 1.67557 + 1 1 C 1S 0.00000 0.00000 0.06001 0.04464 0.00000 + 2 2S 0.00000 0.00000 0.65994 -0.33274 0.00000 + 3 3S 0.00000 0.00000 1.16459 -2.15935 0.00000 + 4 4S 0.00000 0.00000 -1.28444 0.85694 0.00000 + 5 5PX 0.00000 -0.40565 0.00000 0.00000 0.00000 + 6 5PY -0.40565 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.10950 -0.84567 0.00000 + 8 6PX 0.00000 0.94334 0.00000 0.00000 0.00000 + 9 6PY 0.94334 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.59260 -0.87273 0.00000 + 11 7PX 0.00000 0.08984 0.00000 0.00000 0.00000 + 12 7PY 0.08984 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.68879 0.03602 0.00000 + 14 8D 0 0.00000 0.00000 0.27340 0.18684 0.00000 + 15 8D+1 0.00000 0.26174 0.00000 0.00000 0.00000 + 16 8D-1 0.26174 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.16045 + 19 9D 0 0.00000 0.00000 -1.31591 -0.25839 0.00000 + 20 9D+1 0.00000 0.04725 0.00000 0.00000 0.00000 + 21 9D-1 0.04725 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.64373 + 24 2 S 1S 0.00000 0.00000 0.08862 -0.05165 0.00000 + 25 2S 0.00000 0.00000 0.40467 -0.35474 0.00000 + 26 3S 0.00000 0.00000 1.86079 -1.27573 0.00000 + 27 4S 0.00000 0.00000 -1.49030 3.67425 0.00000 + 28 5S 0.00000 0.00000 0.99952 -1.18407 0.00000 + 29 6PX 0.00000 0.01321 0.00000 0.00000 0.00000 + 30 6PY 0.01321 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.13209 0.07054 0.00000 + 32 7PX 0.00000 -0.02962 0.00000 0.00000 0.00000 + 33 7PY -0.02962 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.76387 -0.16896 0.00000 + 35 8PX 0.00000 -0.38957 0.00000 0.00000 0.00000 + 36 8PY -0.38957 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 1.65914 -1.70008 0.00000 + 38 9PX 0.00000 -0.21442 0.00000 0.00000 0.00000 + 39 9PY -0.21442 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 -0.00423 0.58342 0.00000 + 41 10D 0 0.00000 0.00000 0.34214 1.11181 0.00000 + 42 10D+1 0.00000 -1.10234 0.00000 0.00000 0.00000 + 43 10D-1 -1.10234 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 -0.23710 + 46 11D 0 0.00000 0.00000 -1.33325 0.06661 0.00000 + 47 11D+1 0.00000 1.19995 0.00000 0.00000 0.00000 + 48 11D-1 1.19995 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.26092 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 1.67557 1.85897 1.85897 1.88153 2.29799 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.13980 -0.23392 + 2 2S 0.00000 0.00000 0.00000 -2.33387 -2.04382 + 3 3S 0.00000 0.00000 0.00000 13.36684 13.98437 + 4 4S 0.00000 0.00000 0.00000 5.80269 5.57111 + 5 5PX 0.00000 0.00000 0.11447 0.00000 0.00000 + 6 5PY 0.00000 0.11447 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.36037 0.41807 + 8 6PX 0.00000 0.00000 -0.60560 0.00000 0.00000 + 9 6PY 0.00000 -0.60560 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 7.72021 8.61597 + 11 7PX 0.00000 0.00000 -0.34493 0.00000 0.00000 + 12 7PY 0.00000 -0.34493 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 1.52520 1.24460 + 14 8D 0 0.00000 0.00000 0.00000 -0.61850 1.38499 + 15 8D+1 0.00000 0.00000 1.23391 0.00000 0.00000 + 16 8D-1 0.00000 1.23391 0.00000 0.00000 0.00000 + 17 8D+2 1.16045 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 2.12070 1.78093 + 20 9D+1 0.00000 0.00000 -0.97090 0.00000 0.00000 + 21 9D-1 0.00000 -0.97090 0.00000 0.00000 0.00000 + 22 9D+2 -0.64373 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 0.09453 0.03150 + 25 2S 0.00000 0.00000 0.00000 0.60724 0.54002 + 26 3S 0.00000 0.00000 0.00000 2.26957 1.19523 + 27 4S 0.00000 0.00000 0.00000 -12.49874 -12.81492 + 28 5S 0.00000 0.00000 0.00000 -6.48025 -6.13858 + 29 6PX 0.00000 0.00000 0.07140 0.00000 0.00000 + 30 6PY 0.00000 0.07140 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.07054 -0.19563 + 32 7PX 0.00000 0.00000 -0.30145 0.00000 0.00000 + 33 7PY 0.00000 -0.30145 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.31332 1.30471 + 35 8PX 0.00000 0.00000 0.81650 0.00000 0.00000 + 36 8PY 0.00000 0.81650 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 8.41045 8.25579 + 38 9PX 0.00000 0.00000 0.26334 0.00000 0.00000 + 39 9PY 0.00000 0.26334 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 1.03599 1.02706 + 41 10D 0 0.00000 0.00000 0.00000 0.42253 -0.84473 + 42 10D+1 0.00000 0.00000 0.70199 0.00000 0.00000 + 43 10D-1 0.00000 0.70199 0.00000 0.00000 0.00000 + 44 10D+2 -0.23710 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -2.57646 -2.00580 + 47 11D+1 0.00000 0.00000 -0.71913 0.00000 0.00000 + 48 11D-1 0.00000 -0.71913 0.00000 0.00000 0.00000 + 49 11D+2 0.26092 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04010 + 2 2S -0.08160 0.22078 + 3 3S -0.14631 0.28351 0.38921 + 4 4S -0.02941 0.04597 0.05916 0.00976 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.07667 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02312 -0.05320 -0.13377 -0.01162 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04868 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00617 -0.01571 -0.04954 -0.00377 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00334 0.00181 0.00037 0.00040 0.00000 + 14 8D 0 -0.00073 0.00335 -0.00224 0.00070 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01221 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00667 0.00699 0.00730 0.00140 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00689 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S -0.00112 0.00187 -0.01171 0.00140 0.00000 + 25 2S 0.00282 -0.00654 0.04961 -0.00464 0.00000 + 26 3S -0.00758 0.00479 -0.04911 0.00368 0.00000 + 27 4S 0.04629 -0.07365 -0.13309 -0.01190 0.00000 + 28 5S 0.02690 -0.03614 -0.03712 -0.00747 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.05969 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.01595 0.03449 0.02642 0.00575 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.13744 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.03275 -0.06849 -0.05196 -0.01262 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.10448 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ -0.01659 0.01463 0.03324 0.00401 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00379 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ -0.00657 0.01044 0.01113 0.00222 0.00000 + 41 10D 0 -0.00888 0.01736 0.01595 0.00354 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01502 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00742 -0.01049 -0.01288 -0.00217 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00160 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.07667 + 7 5PZ 0.00000 0.26929 + 8 6PX 0.00000 0.00000 0.03090 + 9 6PY 0.04868 0.00000 0.00000 0.03090 + 10 6PZ 0.00000 0.14091 0.00000 0.00000 0.07847 + 11 7PX 0.00000 0.00000 0.00189 0.00000 0.00000 + 12 7PY 0.00297 0.00000 0.00000 0.00189 0.00000 + 13 7PZ 0.00000 0.00726 0.00000 0.00000 0.00395 + 14 8D 0 0.00000 0.02214 0.00000 0.00000 0.01150 + 15 8D+1 0.00000 0.00000 0.00775 0.00000 0.00000 + 16 8D-1 0.01221 0.00000 0.00000 0.00775 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01004 0.00000 0.00000 0.00670 + 20 9D+1 0.00000 0.00000 0.00438 0.00000 0.00000 + 21 9D-1 0.00689 0.00000 0.00000 0.00438 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.01097 0.00000 0.00000 -0.00098 + 25 2S 0.00000 -0.03581 0.00000 0.00000 0.00977 + 26 3S 0.00000 0.07445 0.00000 0.00000 0.01172 + 27 4S 0.00000 -0.02114 0.00000 0.00000 -0.05251 + 28 5S 0.00000 -0.03678 0.00000 0.00000 -0.02333 + 29 6PX 0.00000 0.00000 -0.03771 0.00000 0.00000 + 30 6PY -0.05969 0.00000 0.00000 -0.03771 0.00000 + 31 6PZ 0.00000 0.08784 0.00000 0.00000 0.05499 + 32 7PX 0.00000 0.00000 0.08726 0.00000 0.00000 + 33 7PY 0.13744 0.00000 0.00000 0.08726 0.00000 + 34 7PZ 0.00000 -0.19508 0.00000 0.00000 -0.12202 + 35 8PX 0.00000 0.00000 0.06633 0.00000 0.00000 + 36 8PY 0.10448 0.00000 0.00000 0.06633 0.00000 + 37 8PZ 0.00000 -0.09176 0.00000 0.00000 -0.05478 + 38 9PX 0.00000 0.00000 0.00241 0.00000 0.00000 + 39 9PY 0.00379 0.00000 0.00000 0.00241 0.00000 + 40 9PZ 0.00000 0.00551 0.00000 0.00000 0.00333 + 41 10D 0 0.00000 0.02353 0.00000 0.00000 0.01409 + 42 10D+1 0.00000 0.00000 -0.00954 0.00000 0.00000 + 43 10D-1 -0.01502 0.00000 0.00000 -0.00954 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.00310 0.00000 0.00000 -0.00281 + 47 11D+1 0.00000 0.00000 -0.00102 0.00000 0.00000 + 48 11D-1 -0.00160 0.00000 0.00000 -0.00102 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00012 + 12 7PY 0.00000 0.00012 + 13 7PZ 0.00000 0.00000 0.00026 + 14 8D 0 0.00000 0.00000 0.00072 0.00218 + 15 8D+1 0.00047 0.00000 0.00000 0.00000 0.00195 + 16 8D-1 0.00000 0.00047 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00041 0.00103 0.00000 + 20 9D+1 0.00027 0.00000 0.00000 0.00000 0.00110 + 21 9D-1 0.00000 0.00027 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00072 0.00171 0.00000 + 25 2S 0.00000 0.00000 -0.00250 -0.00606 0.00000 + 26 3S 0.00000 0.00000 0.00274 0.01088 0.00000 + 27 4S 0.00000 0.00000 -0.00121 0.00050 0.00000 + 28 5S 0.00000 0.00000 -0.00168 -0.00441 0.00000 + 29 6PX -0.00240 0.00000 0.00000 0.00000 -0.00938 + 30 6PY 0.00000 -0.00240 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00296 0.00780 0.00000 + 32 7PX 0.00533 0.00000 0.00000 0.00000 0.02190 + 33 7PY 0.00000 0.00533 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.00672 -0.01806 0.00000 + 35 8PX 0.00405 0.00000 0.00000 0.00000 0.01664 + 36 8PY 0.00000 0.00405 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00241 -0.00671 0.00000 + 38 9PX 0.00015 0.00000 0.00000 0.00000 0.00060 + 39 9PY 0.00000 0.00015 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00034 0.00091 0.00000 + 41 10D 0 0.00000 0.00000 0.00097 0.00268 0.00000 + 42 10D+1 -0.00058 0.00000 0.00000 0.00000 -0.00239 + 43 10D-1 0.00000 -0.00058 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.00025 -0.00060 0.00000 + 47 11D+1 -0.00006 0.00000 0.00000 0.00000 -0.00026 + 48 11D-1 0.00000 -0.00006 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00195 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00097 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062 + 21 9D-1 0.00110 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 -0.00079 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00383 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00295 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.01260 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00361 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00533 + 30 6PY -0.00938 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00731 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.01235 + 33 7PY 0.02190 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.01501 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00939 + 36 8PY 0.01664 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00508 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00034 + 39 9PY 0.00060 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00065 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00194 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00135 + 43 10D-1 -0.00239 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00071 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00014 + 48 11D-1 -0.00026 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00062 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 1.08414 + 25 2S 0.00000 0.00000 0.00000 -0.31209 1.16061 + 26 3S 0.00000 0.00000 0.00000 0.02885 -0.10332 + 27 4S 0.00000 0.00000 0.00000 0.05023 -0.19860 + 28 5S 0.00000 0.00000 0.00000 -0.00176 0.00529 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00533 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00248 0.01158 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.01235 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00722 -0.03274 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00939 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00159 -0.00455 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00034 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00105 -0.00384 + 41 10D 0 0.00000 0.00000 0.00000 0.00061 -0.00152 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00135 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00132 -0.00637 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.24958 + 27 4S 0.26795 0.38649 + 28 5S -0.00293 0.03311 0.01476 + 29 6PX 0.00000 0.00000 0.00000 1.03941 + 30 6PY 0.00000 0.00000 0.00000 0.00000 1.03941 + 31 6PZ -0.01481 -0.08028 -0.02387 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.09628 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.09628 + 34 7PZ 0.04200 0.18812 0.05415 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.08235 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.08235 + 37 8PZ 0.02846 0.07483 0.01583 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00268 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00268 + 40 9PZ 0.00445 -0.00235 -0.00308 0.00000 0.00000 + 41 10D 0 0.00503 -0.01456 -0.00797 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.01173 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.01173 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00126 0.00887 0.00291 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00139 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00139 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 1.04328 + 32 7PX 0.00000 0.24647 + 33 7PY 0.00000 0.00000 0.24647 + 34 7PZ -0.10036 0.00000 0.00000 0.24587 + 35 8PX 0.00000 0.18727 0.00000 0.00000 0.14237 + 36 8PY 0.00000 0.00000 0.18727 0.00000 0.00000 + 37 8PZ -0.04308 0.00000 0.00000 0.09325 0.00000 + 38 9PX 0.00000 0.00680 0.00000 0.00000 0.00517 + 39 9PY 0.00000 0.00000 0.00680 0.00000 0.00000 + 40 9PZ 0.00412 0.00000 0.00000 -0.00900 0.00000 + 41 10D 0 0.01369 0.00000 0.00000 -0.02996 0.00000 + 42 10D+1 0.00000 -0.02693 0.00000 0.00000 -0.02047 + 43 10D-1 0.00000 0.00000 -0.02693 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00386 0.00000 0.00000 0.00954 0.00000 + 47 11D+1 0.00000 -0.00287 0.00000 0.00000 -0.00219 + 48 11D-1 0.00000 0.00000 -0.00287 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.14237 + 37 8PZ 0.00000 0.04433 + 38 9PX 0.00000 0.00000 0.00019 + 39 9PY 0.00517 0.00000 0.00000 0.00019 + 40 9PZ 0.00000 -0.00161 0.00000 0.00000 0.00077 + 41 10D 0 0.00000 -0.00919 0.00000 0.00000 0.00167 + 42 10D+1 0.00000 0.00000 -0.00074 0.00000 0.00000 + 43 10D-1 -0.02047 0.00000 0.00000 -0.00074 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00193 0.00000 0.00000 -0.00065 + 47 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 48 11D-1 -0.00219 0.00000 0.00000 -0.00008 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.00443 + 42 10D+1 0.00000 0.00294 + 43 10D-1 0.00000 0.00000 0.00294 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00150 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00031 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00031 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00071 + 47 11D+1 0.00000 0.00003 + 48 11D-1 0.00000 0.00000 0.00003 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04010 + 2 2S -0.08160 0.22078 + 3 3S -0.14631 0.28351 0.38921 + 4 4S -0.02941 0.04597 0.05916 0.00976 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.07667 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02312 -0.05320 -0.13377 -0.01162 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04868 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00617 -0.01571 -0.04954 -0.00377 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00334 0.00181 0.00037 0.00040 0.00000 + 14 8D 0 -0.00073 0.00335 -0.00224 0.00070 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01221 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00667 0.00699 0.00730 0.00140 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00689 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S -0.00112 0.00187 -0.01171 0.00140 0.00000 + 25 2S 0.00282 -0.00654 0.04961 -0.00464 0.00000 + 26 3S -0.00758 0.00479 -0.04911 0.00368 0.00000 + 27 4S 0.04629 -0.07365 -0.13309 -0.01190 0.00000 + 28 5S 0.02690 -0.03614 -0.03712 -0.00747 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.05969 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.01595 0.03449 0.02642 0.00575 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.13744 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.03275 -0.06849 -0.05196 -0.01262 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.10448 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ -0.01659 0.01463 0.03324 0.00401 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00379 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ -0.00657 0.01044 0.01113 0.00222 0.00000 + 41 10D 0 -0.00888 0.01736 0.01595 0.00354 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01502 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00742 -0.01049 -0.01288 -0.00217 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00160 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.07667 + 7 5PZ 0.00000 0.26929 + 8 6PX 0.00000 0.00000 0.03090 + 9 6PY 0.04868 0.00000 0.00000 0.03090 + 10 6PZ 0.00000 0.14091 0.00000 0.00000 0.07847 + 11 7PX 0.00000 0.00000 0.00189 0.00000 0.00000 + 12 7PY 0.00297 0.00000 0.00000 0.00189 0.00000 + 13 7PZ 0.00000 0.00726 0.00000 0.00000 0.00395 + 14 8D 0 0.00000 0.02214 0.00000 0.00000 0.01150 + 15 8D+1 0.00000 0.00000 0.00775 0.00000 0.00000 + 16 8D-1 0.01221 0.00000 0.00000 0.00775 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01004 0.00000 0.00000 0.00670 + 20 9D+1 0.00000 0.00000 0.00438 0.00000 0.00000 + 21 9D-1 0.00689 0.00000 0.00000 0.00438 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.01097 0.00000 0.00000 -0.00098 + 25 2S 0.00000 -0.03581 0.00000 0.00000 0.00977 + 26 3S 0.00000 0.07445 0.00000 0.00000 0.01172 + 27 4S 0.00000 -0.02114 0.00000 0.00000 -0.05251 + 28 5S 0.00000 -0.03678 0.00000 0.00000 -0.02333 + 29 6PX 0.00000 0.00000 -0.03771 0.00000 0.00000 + 30 6PY -0.05969 0.00000 0.00000 -0.03771 0.00000 + 31 6PZ 0.00000 0.08784 0.00000 0.00000 0.05499 + 32 7PX 0.00000 0.00000 0.08726 0.00000 0.00000 + 33 7PY 0.13744 0.00000 0.00000 0.08726 0.00000 + 34 7PZ 0.00000 -0.19508 0.00000 0.00000 -0.12202 + 35 8PX 0.00000 0.00000 0.06633 0.00000 0.00000 + 36 8PY 0.10448 0.00000 0.00000 0.06633 0.00000 + 37 8PZ 0.00000 -0.09176 0.00000 0.00000 -0.05478 + 38 9PX 0.00000 0.00000 0.00241 0.00000 0.00000 + 39 9PY 0.00379 0.00000 0.00000 0.00241 0.00000 + 40 9PZ 0.00000 0.00551 0.00000 0.00000 0.00333 + 41 10D 0 0.00000 0.02353 0.00000 0.00000 0.01409 + 42 10D+1 0.00000 0.00000 -0.00954 0.00000 0.00000 + 43 10D-1 -0.01502 0.00000 0.00000 -0.00954 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.00310 0.00000 0.00000 -0.00281 + 47 11D+1 0.00000 0.00000 -0.00102 0.00000 0.00000 + 48 11D-1 -0.00160 0.00000 0.00000 -0.00102 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00012 + 12 7PY 0.00000 0.00012 + 13 7PZ 0.00000 0.00000 0.00026 + 14 8D 0 0.00000 0.00000 0.00072 0.00218 + 15 8D+1 0.00047 0.00000 0.00000 0.00000 0.00195 + 16 8D-1 0.00000 0.00047 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00041 0.00103 0.00000 + 20 9D+1 0.00027 0.00000 0.00000 0.00000 0.00110 + 21 9D-1 0.00000 0.00027 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00072 0.00171 0.00000 + 25 2S 0.00000 0.00000 -0.00250 -0.00606 0.00000 + 26 3S 0.00000 0.00000 0.00274 0.01088 0.00000 + 27 4S 0.00000 0.00000 -0.00121 0.00050 0.00000 + 28 5S 0.00000 0.00000 -0.00168 -0.00441 0.00000 + 29 6PX -0.00240 0.00000 0.00000 0.00000 -0.00938 + 30 6PY 0.00000 -0.00240 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00296 0.00780 0.00000 + 32 7PX 0.00533 0.00000 0.00000 0.00000 0.02190 + 33 7PY 0.00000 0.00533 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.00672 -0.01806 0.00000 + 35 8PX 0.00405 0.00000 0.00000 0.00000 0.01664 + 36 8PY 0.00000 0.00405 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00241 -0.00671 0.00000 + 38 9PX 0.00015 0.00000 0.00000 0.00000 0.00060 + 39 9PY 0.00000 0.00015 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00034 0.00091 0.00000 + 41 10D 0 0.00000 0.00000 0.00097 0.00268 0.00000 + 42 10D+1 -0.00058 0.00000 0.00000 0.00000 -0.00239 + 43 10D-1 0.00000 -0.00058 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.00025 -0.00060 0.00000 + 47 11D+1 -0.00006 0.00000 0.00000 0.00000 -0.00026 + 48 11D-1 0.00000 -0.00006 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00195 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00097 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062 + 21 9D-1 0.00110 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 -0.00079 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00383 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00295 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.01260 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00361 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00533 + 30 6PY -0.00938 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00731 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.01235 + 33 7PY 0.02190 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.01501 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00939 + 36 8PY 0.01664 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00508 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00034 + 39 9PY 0.00060 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00065 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00194 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00135 + 43 10D-1 -0.00239 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00071 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00014 + 48 11D-1 -0.00026 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00062 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 1.08414 + 25 2S 0.00000 0.00000 0.00000 -0.31209 1.16061 + 26 3S 0.00000 0.00000 0.00000 0.02885 -0.10332 + 27 4S 0.00000 0.00000 0.00000 0.05023 -0.19860 + 28 5S 0.00000 0.00000 0.00000 -0.00176 0.00529 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00533 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00248 0.01158 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.01235 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00722 -0.03274 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00939 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00159 -0.00455 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00034 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00105 -0.00384 + 41 10D 0 0.00000 0.00000 0.00000 0.00061 -0.00152 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00135 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00132 -0.00637 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.24958 + 27 4S 0.26795 0.38649 + 28 5S -0.00293 0.03311 0.01476 + 29 6PX 0.00000 0.00000 0.00000 1.03941 + 30 6PY 0.00000 0.00000 0.00000 0.00000 1.03941 + 31 6PZ -0.01481 -0.08028 -0.02387 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.09628 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.09628 + 34 7PZ 0.04200 0.18812 0.05415 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.08235 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.08235 + 37 8PZ 0.02846 0.07483 0.01583 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00268 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00268 + 40 9PZ 0.00445 -0.00235 -0.00308 0.00000 0.00000 + 41 10D 0 0.00503 -0.01456 -0.00797 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.01173 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.01173 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00126 0.00887 0.00291 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00139 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00139 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 1.04328 + 32 7PX 0.00000 0.24647 + 33 7PY 0.00000 0.00000 0.24647 + 34 7PZ -0.10036 0.00000 0.00000 0.24587 + 35 8PX 0.00000 0.18727 0.00000 0.00000 0.14237 + 36 8PY 0.00000 0.00000 0.18727 0.00000 0.00000 + 37 8PZ -0.04308 0.00000 0.00000 0.09325 0.00000 + 38 9PX 0.00000 0.00680 0.00000 0.00000 0.00517 + 39 9PY 0.00000 0.00000 0.00680 0.00000 0.00000 + 40 9PZ 0.00412 0.00000 0.00000 -0.00900 0.00000 + 41 10D 0 0.01369 0.00000 0.00000 -0.02996 0.00000 + 42 10D+1 0.00000 -0.02693 0.00000 0.00000 -0.02047 + 43 10D-1 0.00000 0.00000 -0.02693 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00386 0.00000 0.00000 0.00954 0.00000 + 47 11D+1 0.00000 -0.00287 0.00000 0.00000 -0.00219 + 48 11D-1 0.00000 0.00000 -0.00287 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.14237 + 37 8PZ 0.00000 0.04433 + 38 9PX 0.00000 0.00000 0.00019 + 39 9PY 0.00517 0.00000 0.00000 0.00019 + 40 9PZ 0.00000 -0.00161 0.00000 0.00000 0.00077 + 41 10D 0 0.00000 -0.00919 0.00000 0.00000 0.00167 + 42 10D+1 0.00000 0.00000 -0.00074 0.00000 0.00000 + 43 10D-1 -0.02047 0.00000 0.00000 -0.00074 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00193 0.00000 0.00000 -0.00065 + 47 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 48 11D-1 -0.00219 0.00000 0.00000 -0.00008 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.00443 + 42 10D+1 0.00000 0.00294 + 43 10D-1 0.00000 0.00000 0.00294 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00150 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00031 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00031 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00071 + 47 11D+1 0.00000 0.00003 + 48 11D-1 0.00000 0.00000 0.00003 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.08020 + 2 2S -0.03365 0.44155 + 3 3S -0.05255 0.45385 0.77841 + 4 4S -0.00438 0.03908 0.09076 0.01953 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.15335 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.05167 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00090 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00001 -0.00027 0.00003 0.00000 + 25 2S 0.00000 -0.00022 0.00832 -0.00080 0.00000 + 26 3S -0.00023 0.00157 -0.03259 0.00251 0.00000 + 27 4S 0.00455 -0.04277 -0.13605 -0.01353 0.00000 + 28 5S 0.00277 -0.02182 -0.04239 -0.01214 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00070 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 -0.00135 -0.00177 -0.00012 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.02472 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ -0.00215 0.03509 0.02961 0.00263 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.03986 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00363 -0.01499 -0.04082 -0.00262 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00083 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00072 -0.00631 -0.01131 -0.00231 0.00000 + 41 10D 0 -0.00128 0.01089 0.00546 0.00016 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00627 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00206 -0.01069 -0.01039 -0.00041 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00110 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.15335 + 7 5PZ 0.00000 0.53858 + 8 6PX 0.00000 0.00000 0.06181 + 9 6PY 0.05167 0.00000 0.00000 0.06181 + 10 6PZ 0.00000 0.14958 0.00000 0.00000 0.15694 + 11 7PX 0.00000 0.00000 0.00226 0.00000 0.00000 + 12 7PY 0.00090 0.00000 0.00000 0.00226 0.00000 + 13 7PZ 0.00000 0.00221 0.00000 0.00000 0.00474 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00008 0.00000 0.00000 -0.00005 + 25 2S 0.00000 -0.00262 0.00000 0.00000 0.00360 + 26 3S 0.00000 0.03322 0.00000 0.00000 0.01277 + 27 4S 0.00000 -0.00925 0.00000 0.00000 -0.06297 + 28 5S 0.00000 -0.00630 0.00000 0.00000 -0.01550 + 29 6PX 0.00000 0.00000 -0.00218 0.00000 0.00000 + 30 6PY -0.00070 0.00000 0.00000 -0.00218 0.00000 + 31 6PZ 0.00000 -0.00673 0.00000 0.00000 -0.00452 + 32 7PX 0.00000 0.00000 0.04300 0.00000 0.00000 + 33 7PY 0.02472 0.00000 0.00000 0.04300 0.00000 + 34 7PZ 0.00000 0.12321 0.00000 0.00000 0.05780 + 35 8PX 0.00000 0.00000 0.07131 0.00000 0.00000 + 36 8PY 0.03986 0.00000 0.00000 0.07131 0.00000 + 37 8PZ 0.00000 0.03253 0.00000 0.00000 0.01401 + 38 9PX 0.00000 0.00000 0.00219 0.00000 0.00000 + 39 9PY 0.00083 0.00000 0.00000 0.00219 0.00000 + 40 9PZ 0.00000 0.00044 0.00000 0.00000 0.00141 + 41 10D 0 0.00000 0.01452 0.00000 0.00000 -0.00019 + 42 10D+1 0.00000 0.00000 0.00470 0.00000 0.00000 + 43 10D-1 0.00627 0.00000 0.00000 0.00470 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.00007 0.00000 0.00000 0.00138 + 47 11D+1 0.00000 0.00000 0.00121 0.00000 0.00000 + 48 11D-1 0.00110 0.00000 0.00000 0.00121 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00023 + 12 7PY 0.00000 0.00023 + 13 7PZ 0.00000 0.00000 0.00051 + 14 8D 0 0.00000 0.00000 0.00000 0.00435 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00389 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00104 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00111 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00002 0.00004 0.00000 + 25 2S 0.00000 0.00000 -0.00047 -0.00117 0.00000 + 26 3S 0.00000 0.00000 0.00190 0.00583 0.00000 + 27 4S 0.00000 0.00000 -0.00125 0.00014 0.00000 + 28 5S 0.00000 0.00000 -0.00179 -0.00019 0.00000 + 29 6PX -0.00007 0.00000 0.00000 0.00000 -0.00049 + 30 6PY 0.00000 -0.00007 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00003 -0.00133 0.00000 + 32 7PX 0.00158 0.00000 0.00000 0.00000 0.00966 + 33 7PY 0.00000 0.00158 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.00073 0.01108 0.00000 + 35 8PX 0.00393 0.00000 0.00000 0.00000 0.00660 + 36 8PY 0.00000 0.00393 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00109 -0.00015 0.00000 + 38 9PX 0.00025 0.00000 0.00000 0.00000 0.00005 + 39 9PY 0.00000 0.00025 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00038 0.00005 0.00000 + 41 10D 0 0.00000 0.00000 -0.00007 0.00091 0.00000 + 42 10D+1 0.00006 0.00000 0.00000 0.00000 0.00181 + 43 10D-1 0.00000 0.00006 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00009 0.00007 0.00000 + 47 11D+1 0.00003 0.00000 0.00000 0.00000 0.00010 + 48 11D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00389 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00195 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00124 + 21 9D-1 0.00111 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00175 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00296 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.01008 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00079 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00066 + 30 6PY -0.00049 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.01052 + 33 7PY 0.00966 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.01104 + 36 8PY 0.00660 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00264 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00015 + 39 9PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00024 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 -0.00028 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00056 + 43 10D-1 0.00181 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00012 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 48 11D-1 0.00010 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00124 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 2.16828 + 25 2S 0.00000 0.00000 0.00000 -0.16962 2.32123 + 26 3S 0.00000 0.00000 0.00000 -0.00265 -0.03543 + 27 4S 0.00000 0.00000 0.00000 0.00436 -0.11797 + 28 5S 0.00000 0.00000 0.00000 -0.00007 0.00143 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00066 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.01052 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.01104 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00015 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00056 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.49915 + 27 4S 0.45390 0.77298 + 28 5S -0.00298 0.05273 0.02951 + 29 6PX 0.00000 0.00000 0.00000 2.07882 + 30 6PY 0.00000 0.00000 0.00000 0.00000 2.07882 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.06384 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.06384 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.01470 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.01470 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00011 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 2.08656 + 32 7PX 0.00000 0.49294 + 33 7PY 0.00000 0.00000 0.49294 + 34 7PZ -0.06654 0.00000 0.00000 0.49175 + 35 8PX 0.00000 0.23401 0.00000 0.00000 0.28473 + 36 8PY 0.00000 0.00000 0.23401 0.00000 0.00000 + 37 8PZ -0.00769 0.00000 0.00000 0.11653 0.00000 + 38 9PX 0.00000 0.00273 0.00000 0.00000 0.00648 + 39 9PY 0.00000 0.00000 0.00273 0.00000 0.00000 + 40 9PZ 0.00017 0.00000 0.00000 -0.00361 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.28473 + 37 8PZ 0.00000 0.08866 + 38 9PX 0.00000 0.00000 0.00038 + 39 9PY 0.00648 0.00000 0.00000 0.00038 + 40 9PZ 0.00000 -0.00202 0.00000 0.00000 0.00154 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.00885 + 42 10D+1 0.00000 0.00589 + 43 10D-1 0.00000 0.00000 0.00589 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00174 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00036 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00036 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00143 + 47 11D+1 0.00000 0.00007 + 48 11D-1 0.00000 0.00000 0.00007 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99969 0.99984 0.99984 0.00000 + 2 2S 0.85023 0.42512 0.42512 0.00000 + 3 3S 1.03826 0.51913 0.51913 0.00000 + 4 4S 0.11838 0.05919 0.05919 0.00000 + 5 5PX 0.27801 0.13900 0.13900 0.00000 + 6 5PY 0.27801 0.13900 0.13900 0.00000 + 7 5PZ 0.86941 0.43471 0.43471 0.00000 + 8 6PX 0.23598 0.11799 0.11799 0.00000 + 9 6PY 0.23598 0.11799 0.11799 0.00000 + 10 6PZ 0.31902 0.15951 0.15951 0.00000 + 11 7PX 0.00916 0.00458 0.00458 0.00000 + 12 7PY 0.00916 0.00458 0.00458 0.00000 + 13 7PZ 0.00447 0.00223 0.00223 0.00000 + 14 8D 0 0.02069 0.01034 0.01034 0.00000 + 15 8D+1 0.02271 0.01136 0.01136 0.00000 + 16 8D-1 0.02271 0.01136 0.01136 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01223 -0.00611 -0.00611 0.00000 + 20 9D+1 0.02399 0.01200 0.01200 0.00000 + 21 9D-1 0.02399 0.01200 0.01200 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 2.00011 1.00005 1.00005 0.00000 + 25 2S 2.00803 1.00401 1.00401 0.00000 + 26 3S 0.93403 0.46701 0.46701 0.00000 + 27 4S 0.89479 0.44740 0.44740 0.00000 + 28 5S -0.01752 -0.00876 -0.00876 0.00000 + 29 6PX 1.99607 0.99803 0.99803 0.00000 + 30 6PY 1.99607 0.99803 0.99803 0.00000 + 31 6PZ 1.99649 0.99824 0.99824 0.00000 + 32 7PX 0.75532 0.37766 0.37766 0.00000 + 33 7PY 0.75532 0.37766 0.37766 0.00000 + 34 7PZ 0.79435 0.39718 0.39718 0.00000 + 35 8PX 0.64326 0.32163 0.32163 0.00000 + 36 8PY 0.64326 0.32163 0.32163 0.00000 + 37 8PZ 0.18334 0.09167 0.09167 0.00000 + 38 9PX 0.01294 0.00647 0.00647 0.00000 + 39 9PY 0.01294 0.00647 0.00647 0.00000 + 40 9PZ -0.02062 -0.01031 -0.01031 0.00000 + 41 10D 0 0.03722 0.01861 0.01861 0.00000 + 42 10D+1 0.01964 0.00982 0.00982 0.00000 + 43 10D-1 0.01964 0.00982 0.00982 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.01815 -0.00908 -0.00908 0.00000 + 47 11D+1 0.00291 0.00146 0.00146 0.00000 + 48 11D-1 0.00291 0.00146 0.00146 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.988203 0.359434 + 2 S 0.359434 15.292929 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.000000 0.000000 + 2 S 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.347637 0.000000 + 2 S 0.347637 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.347637 0.000000 + 2 S 0.347637 0.000000 + Electronic spatial extent (au): = 80.1118 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.5278 Tot= 1.5278 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.7962 YY= -18.7962 ZZ= -20.3932 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5323 YY= 0.5323 ZZ= -1.0647 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 12.5555 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.7360 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.7360 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.3371 YYYY= -24.3371 ZZZZ= -96.6010 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.1124 XXZZ= -17.7772 YYZZ= -17.7772 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.296771483090D+01 E-N=-1.100519924642D+03 KE= 4.352466853670D+02 + Symmetry A1 KE= 3.588578467733D+02 + Symmetry A2 KE= 3.876632325091D-52 + Symmetry B1 KE= 3.819441929686D+01 + Symmetry B2 KE= 3.819441929685D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -92.005932 121.178022 + 2 O -11.367315 16.046246 + 3 O -9.013255 18.698082 + 4 O -6.694212 17.581072 + 5 O -6.691986 17.589166 + 6 O -6.691986 17.589166 + 7 O -1.105683 2.184011 + 8 O -0.694804 2.139572 + 9 O -0.472573 1.601917 + 10 O -0.463635 1.508044 + 11 O -0.463635 1.508044 + 12 V 0.047390 0.927323 + 13 V 0.047390 0.927323 + 14 V 0.065350 0.160195 + 15 V 0.111132 0.224554 + 16 V 0.111132 0.224554 + 17 V 0.114370 0.289858 + 18 V 0.127921 0.217377 + 19 V 0.166296 0.563048 + 20 V 0.166296 0.563048 + 21 V 0.247258 0.552139 + 22 V 0.319477 1.157461 + 23 V 0.332610 0.547449 + 24 V 0.332610 0.547449 + 25 V 0.465860 0.743765 + 26 V 0.465860 0.743765 + 27 V 0.501697 0.818148 + 28 V 0.537593 0.629538 + 29 V 0.537593 0.629538 + 30 V 0.647940 1.052751 + 31 V 0.647940 1.052751 + 32 V 0.655436 1.579036 + 33 V 0.789737 2.681281 + 34 V 0.789737 2.681281 + 35 V 0.831365 2.160349 + 36 V 0.891914 2.891274 + 37 V 0.956657 2.147565 + 38 V 0.956657 2.147565 + 39 V 1.104448 1.914932 + 40 V 1.104448 1.914932 + 41 V 1.108129 2.058376 + 42 V 1.108129 2.058376 + 43 V 1.134561 2.561971 + 44 V 1.434298 3.054589 + 45 V 1.675573 2.245426 + 46 V 1.675573 2.245426 + 47 V 1.858971 2.640541 + 48 V 1.858971 2.640541 + 49 V 1.881526 3.376120 + 50 V 2.297987 3.753694 + Total kinetic energy from orbitals= 4.352466853670D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:28:35 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1S1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\C\S,1,1.54093216\\Version=ES64L-G09RevD.01\State=1-SG\HF=-4 + 35.3339209\MP2=-435.597916\MP3=-435.6076959\PUHF=-435.3339209\PMP2-0=- + 435.597916\MP4SDQ=-435.6151647\CCSD=-435.6135377\CCSD(T)=-435.6298225\ + RMSD=3.858e-09\PG=C*V [C*(C1S1)]\\@ + + + THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY + CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE + Job cpu time: 0 days 0 hours 0 minutes 51.7 seconds. + File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:28:35 2019. diff --git a/G09/Small_core/Molecules/avdz/CS.xyz b/G09/Small_core/Molecules/avdz/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Small_core/Molecules/avdz/Cl2.inp b/G09/Small_core/Molecules/avdz/Cl2.inp new file mode 100644 index 0000000..4f2f041 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Cl2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Small_core/Molecules/avdz/Cl2.out b/G09/Small_core/Molecules/avdz/Cl2.out new file mode 100644 index 0000000..a59c0e1 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Cl2.out @@ -0,0 +1,2503 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl2.inp + Output=Cl2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7180.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7181. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:28:35 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + Cl 1 R + Variables: + R 2.01648 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 35 + AtmWgt= 34.9688527 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 -8.1650000 + NMagM= 0.8218740 0.8218740 + AtZNuc= 17.0000000 17.0000000 + Leave Link 101 at Fri Apr 5 15:28:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.016482 + --------------------------------------------------------------------- + Stoichiometry Cl2 + Framework group D*H[C*(Cl.Cl)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 1.008241 + 2 17 0 0.000000 0.000000 -1.008241 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842 + Leave Link 202 at Fri Apr 5 15:28:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.905299592714 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.905299592714 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.905299592714 + 0.1960000000D+00 0.1000000000D+01 + Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.905299592714 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.905299592714 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.905299592714 + 0.1960000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 75.8410911085 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:28:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 4.55D-03 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Fri Apr 5 15:28:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:28:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -918.068252459974 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) + (SGU) (SGG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 15:28:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2009740. + IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993 + LenX= 33222993 LenY= 33219188 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -918.936613596804 + DIIS: error= 4.12D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -918.936613596804 IErMin= 1 ErrMin= 4.12D-02 + ErrMax= 4.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-02 BMatP= 9.18D-02 + IDIUse=3 WtCom= 5.88D-01 WtEn= 4.12D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.460 Goal= None Shift= 0.000 + GapD= 0.460 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.40D-03 MaxDP=3.49D-02 OVMax= 3.34D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -918.964175963012 Delta-E= -0.027562366208 Rises=F Damp=F + DIIS: error= 6.09D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -918.964175963012 IErMin= 2 ErrMin= 6.09D-03 + ErrMax= 6.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 9.18D-02 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02 + Coeff-Com: 0.367D-01 0.963D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.345D-01 0.966D+00 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=9.66D-04 MaxDP=1.06D-02 DE=-2.76D-02 OVMax= 1.54D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -918.965900647851 Delta-E= -0.001724684839 Rises=F Damp=F + DIIS: error= 3.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -918.965900647851 IErMin= 3 ErrMin= 3.15D-03 + ErrMax= 3.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.60D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02 + Coeff-Com: -0.118D-01 0.184D+00 0.828D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.114D-01 0.178D+00 0.833D+00 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.07D-04 MaxDP=1.99D-03 DE=-1.72D-03 OVMax= 2.89D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -918.966098622810 Delta-E= -0.000197974959 Rises=F Damp=F + DIIS: error= 4.36D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -918.966098622810 IErMin= 4 ErrMin= 4.36D-04 + ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 1.64D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 + Coeff-Com: 0.607D-03-0.785D-01-0.140D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.604D-03-0.781D-01-0.139D+00 0.122D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=7.94D-05 MaxDP=6.21D-04 DE=-1.98D-04 OVMax= 1.16D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -918.966109461337 Delta-E= -0.000010838527 Rises=F Damp=F + DIIS: error= 8.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -918.966109461337 IErMin= 5 ErrMin= 8.80D-05 + ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 5.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.450D-03-0.235D-02-0.181D-01-0.393D-01 0.106D+01 + Coeff: 0.450D-03-0.235D-02-0.181D-01-0.393D-01 0.106D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=6.37D-06 MaxDP=6.38D-05 DE=-1.08D-05 OVMax= 1.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -918.966109604552 Delta-E= -0.000000143216 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -918.966109604552 IErMin= 6 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 7.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-03 0.365D-02 0.870D-02-0.402D-01-0.135D+00 0.116D+01 + Coeff: -0.126D-03 0.365D-02 0.870D-02-0.402D-01-0.135D+00 0.116D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=2.41D-05 DE=-1.43D-07 OVMax= 3.49D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -918.966109610575 Delta-E= -0.000000006023 Rises=F Damp=F + DIIS: error= 1.56D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -918.966109610575 IErMin= 7 ErrMin= 1.56D-06 + ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.998D-05-0.378D-03-0.682D-03 0.455D-02 0.136D-02-0.183D+00 + Coeff-Com: 0.118D+01 + Coeff: 0.998D-05-0.378D-03-0.682D-03 0.455D-02 0.136D-02-0.183D+00 + Coeff: 0.118D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.70D-07 MaxDP=2.24D-06 DE=-6.02D-09 OVMax= 6.17D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -918.966109610707 Delta-E= -0.000000000132 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -918.966109610707 IErMin= 8 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-13 BMatP= 4.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-05 0.558D-04 0.838D-04-0.744D-03 0.122D-02 0.349D-01 + Coeff-Com: -0.326D+00 0.129D+01 + Coeff: -0.121D-05 0.558D-04 0.838D-04-0.744D-03 0.122D-02 0.349D-01 + Coeff: -0.326D+00 0.129D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=3.14D-08 MaxDP=2.71D-07 DE=-1.32D-10 OVMax= 7.19D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -918.966109610705 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 2.51D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -918.966109610707 IErMin= 9 ErrMin= 2.51D-08 + ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 8.57D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-06-0.101D-04-0.142D-04 0.150D-03-0.395D-03-0.674D-02 + Coeff-Com: 0.711D-01-0.352D+00 0.129D+01 + Coeff: 0.177D-06-0.101D-04-0.142D-04 0.150D-03-0.395D-03-0.674D-02 + Coeff: 0.711D-01-0.352D+00 0.129D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=3.98D-08 DE= 1.82D-12 OVMax= 1.08D-07 + + SCF Done: E(ROHF) = -918.966109611 A.U. after 9 cycles + NFock= 9 Conv=0.38D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.189894129917D+02 PE=-2.339707896189D+03 EE= 4.259112824779D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:28:37 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.20D-06 + Largest core mixing into a valence orbital is 2.29D-06 + Largest valence mixing into a core orbital is 3.20D-06 + Largest core mixing into a valence orbital is 2.29D-06 + Range of M.O.s used for correlation: 3 54 + NBasis= 54 NAE= 17 NBE= 17 NFC= 2 NFV= 0 + NROrb= 52 NOA= 15 NOB= 15 NVA= 37 NVB= 37 + Singles contribution to E2= -0.2159412609D-15 + Leave Link 801 at Fri Apr 5 15:28:37 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33305734 + LASXX= 105857 LTotXX= 105857 LenRXX= 229179 + LTotAB= 123322 MaxLAS= 743340 LenRXY= 0 + NonZer= 335036 LenScr= 917504 LnRSAI= 743340 + LnScr1= 1572864 LExtra= 0 Total= 3462887 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 15 LenV= 33305734 + LASXX= 105857 LTotXX= 105857 LenRXX= 168418 + LTotAB= 62561 MaxLAS= 743340 LenRXY= 0 + NonZer= 274275 LenScr= 786432 LnRSAI= 743340 + LnScr1= 1572864 LExtra= 0 Total= 3271054 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1654398960D-01 E2= -0.4100329778D-01 + alpha-beta T2 = 0.8930289753D-01 E2= -0.2253592391D+00 + beta-beta T2 = 0.1654398960D-01 E2= -0.4100329778D-01 + ANorm= 0.1059429505D+01 + E2 = -0.3073658347D+00 EUMP2 = -0.91927347544540D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.91896610961D+03 E(PMP2)= -0.91927347545D+03 + Leave Link 804 at Fri Apr 5 15:28:39 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + MP4(R+Q)= 0.31438385D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.3573117D-02 conv= 1.00D-05. + RLE energy= -0.2997059472 + E3= -0.23582726D-01 EROMP3= -0.91929705817D+03 + E4(SDQ)= -0.39342965D-03 ROMP4(SDQ)= -0.91929745160D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29951018 E(Corr)= -919.26561979 + NORM(A)= 0.10559696D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 4.5129111D-01 conv= 1.00D-05. + RLE energy= -0.3067839288 + DE(Corr)= -0.32280450 E(CORR)= -919.28891411 Delta=-2.33D-02 + NORM(A)= 0.10588056D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 3.4158300D-01 conv= 1.00D-05. + RLE energy= -0.3162920869 + DE(Corr)= -0.32470605 E(CORR)= -919.29081566 Delta=-1.90D-03 + NORM(A)= 0.10634161D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.1921606D-01 conv= 1.00D-05. + RLE energy= -0.3314070545 + DE(Corr)= -0.32701753 E(CORR)= -919.29312714 Delta=-2.31D-03 + NORM(A)= 0.10722457D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.1504179D-02 conv= 1.00D-05. + RLE energy= -0.3305180800 + DE(Corr)= -0.33117120 E(CORR)= -919.29728081 Delta=-4.15D-03 + NORM(A)= 0.10717858D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 8.9593205D-03 conv= 1.00D-05. + RLE energy= -0.3310964294 + DE(Corr)= -0.33093692 E(CORR)= -919.29704653 Delta= 2.34D-04 + NORM(A)= 0.10721798D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 9.4470756D-04 conv= 1.00D-05. + RLE energy= -0.3310909670 + DE(Corr)= -0.33109308 E(CORR)= -919.29720269 Delta=-1.56D-04 + NORM(A)= 0.10721822D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 3.6645799D-04 conv= 1.00D-05. + RLE energy= -0.3310923138 + DE(Corr)= -0.33109275 E(CORR)= -919.29720236 Delta= 3.28D-07 + NORM(A)= 0.10721818D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.2975885D-04 conv= 1.00D-05. + RLE energy= -0.3310922268 + DE(Corr)= -0.33109199 E(CORR)= -919.29720161 Delta= 7.53D-07 + NORM(A)= 0.10721820D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 4.5281530D-05 conv= 1.00D-05. + RLE energy= -0.3310924058 + DE(Corr)= -0.33109228 E(CORR)= -919.29720189 Delta=-2.82D-07 + NORM(A)= 0.10721821D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.4045064D-05 conv= 1.00D-05. + RLE energy= -0.3310924017 + DE(Corr)= -0.33109237 E(CORR)= -919.29720198 Delta=-8.84D-08 + NORM(A)= 0.10721821D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 4.5117993D-06 conv= 1.00D-05. + RLE energy= -0.3310924147 + DE(Corr)= -0.33109241 E(CORR)= -919.29720202 Delta=-4.07D-08 + NORM(A)= 0.10721821D+01 + CI/CC converged in 12 iterations to DelEn=-4.07D-08 Conv= 1.00D-07 ErrA1= 4.51D-06 Conv= 1.00D-05 + Largest amplitude= 8.01D-02 + Time for triples= 41.59 seconds. + T4(CCSD)= -0.10121440D-01 + T5(CCSD)= 0.19098112D-03 + CCSD(T)= -0.91930713248D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:32:03 2019, MaxMem= 33554432 cpu: 59.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) + (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU) + (DLTU) (PIG) (PIG) (SGU) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -104.90041-104.90041 -10.62372 -10.62363 -8.09190 + Alpha occ. eigenvalues -- -8.09170 -8.08666 -8.08666 -8.08665 -8.08665 + Alpha occ. eigenvalues -- -1.21719 -1.02223 -0.59579 -0.56805 -0.56805 + Alpha occ. eigenvalues -- -0.44913 -0.44913 + Alpha virt. eigenvalues -- 0.01313 0.11755 0.12325 0.13302 0.13302 + Alpha virt. eigenvalues -- 0.15823 0.16210 0.16210 0.29669 0.39615 + Alpha virt. eigenvalues -- 0.39615 0.39965 0.39965 0.52422 0.53239 + Alpha virt. eigenvalues -- 0.53239 0.68282 0.68282 0.70090 0.87082 + Alpha virt. eigenvalues -- 0.87082 0.97078 0.98940 0.98940 1.03775 + Alpha virt. eigenvalues -- 1.16511 1.33769 1.34452 1.34452 1.34572 + Alpha virt. eigenvalues -- 1.34572 1.39345 1.39345 1.45251 1.45251 + Alpha virt. eigenvalues -- 1.55985 1.83121 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -104.90041-104.90041 -10.62372 -10.62363 -8.09190 + 1 1 Cl 1S 0.70812 0.70813 -0.19740 -0.19728 -0.00125 + 2 2S -0.00351 -0.00343 0.73333 0.73457 0.00458 + 3 3S 0.00063 0.00084 0.02617 0.02944 -0.00070 + 4 4S -0.00046 -0.00114 -0.00994 -0.02146 0.00019 + 5 5S 0.00012 0.00001 0.00230 0.00049 -0.00006 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00004 -0.00004 -0.00407 -0.00408 0.70626 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.00002 -0.00106 -0.00101 0.00231 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00062 0.00032 0.01080 0.00037 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00001 -0.00003 -0.00020 -0.00058 -0.00019 + 18 10D 0 0.00001 0.00001 0.00036 0.00043 -0.00055 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00001 -0.00027 -0.00057 -0.00469 0.00028 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.70812 -0.70813 -0.19740 0.19728 -0.00125 + 29 2S -0.00351 0.00343 0.73333 -0.73457 0.00458 + 30 3S 0.00063 -0.00084 0.02617 -0.02944 -0.00070 + 31 4S -0.00046 0.00114 -0.00994 0.02146 0.00019 + 32 5S 0.00012 -0.00001 0.00230 -0.00049 -0.00006 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00004 -0.00004 0.00407 -0.00408 -0.70626 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 -0.00002 0.00106 -0.00101 -0.00231 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00062 -0.00032 0.01080 -0.00037 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00001 -0.00003 0.00020 -0.00058 0.00019 + 45 10D 0 0.00001 -0.00001 0.00036 -0.00043 -0.00055 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00001 0.00027 -0.00057 0.00469 0.00028 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O + Eigenvalues -- -8.09170 -8.08666 -8.08666 -8.08665 -8.08665 + 1 1 Cl 1S -0.00123 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00432 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.00094 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00136 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00054 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.70700 0.00000 0.00000 0.70703 + 7 6PY 0.00000 0.00000 0.70700 0.70703 0.00000 + 8 6PZ 0.70641 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 -0.00004 0.00000 0.00000 -0.00014 + 10 7PY 0.00000 0.00000 -0.00004 -0.00014 0.00000 + 11 7PZ 0.00203 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00133 0.00000 0.00000 0.00164 + 13 8PY 0.00000 0.00000 0.00133 0.00164 0.00000 + 14 8PZ -0.00065 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 -0.00037 0.00000 0.00000 -0.00070 + 16 9PY 0.00000 0.00000 -0.00037 -0.00070 0.00000 + 17 9PZ -0.00019 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.00026 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 -0.00031 0.00000 0.00000 -0.00024 + 20 10D-1 0.00000 0.00000 -0.00031 -0.00024 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00057 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00018 0.00000 0.00000 -0.00005 + 25 11D-1 0.00000 0.00000 0.00018 -0.00005 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00123 0.00000 0.00000 0.00000 0.00000 + 29 2S -0.00432 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00094 0.00000 0.00000 0.00000 0.00000 + 31 4S -0.00136 0.00000 0.00000 0.00000 0.00000 + 32 5S -0.00054 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.70700 0.00000 0.00000 -0.70703 + 34 6PY 0.00000 0.00000 0.70700 -0.70703 0.00000 + 35 6PZ 0.70641 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 -0.00004 0.00000 0.00000 0.00014 + 37 7PY 0.00000 0.00000 -0.00004 0.00014 0.00000 + 38 7PZ 0.00203 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00133 0.00000 0.00000 -0.00164 + 40 8PY 0.00000 0.00000 0.00133 -0.00164 0.00000 + 41 8PZ -0.00065 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 -0.00037 0.00000 0.00000 0.00070 + 43 9PY 0.00000 0.00000 -0.00037 0.00070 0.00000 + 44 9PZ -0.00019 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00026 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00031 0.00000 0.00000 -0.00024 + 47 10D-1 0.00000 0.00000 0.00031 -0.00024 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00057 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 -0.00018 0.00000 0.00000 -0.00005 + 52 11D-1 0.00000 0.00000 -0.00018 -0.00005 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -1.21719 -1.02223 -0.59579 -0.56805 -0.56805 + 1 1 Cl 1S 0.05637 0.06063 0.01601 0.00000 0.00000 + 2 2S -0.20319 -0.21888 -0.05177 0.00000 0.00000 + 3 3S 0.33781 0.37055 0.11202 0.00000 0.00000 + 4 4S 0.34299 0.43137 0.13894 0.00000 0.00000 + 5 5S -0.00164 0.02805 0.02925 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.18514 + 7 6PY 0.00000 0.00000 0.00000 -0.18514 0.00000 + 8 6PZ 0.04173 -0.03203 -0.18632 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.45180 + 10 7PY 0.00000 0.00000 0.00000 0.45180 0.00000 + 11 7PZ -0.08985 0.07410 0.44163 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.29903 + 13 8PY 0.00000 0.00000 0.00000 0.29903 0.00000 + 14 8PZ -0.03357 0.00426 0.26528 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00595 + 16 9PY 0.00000 0.00000 0.00000 0.00595 0.00000 + 17 9PZ 0.00779 -0.00239 -0.01027 0.00000 0.00000 + 18 10D 0 0.03080 -0.01105 -0.05970 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02707 + 20 10D-1 0.00000 0.00000 0.00000 -0.02707 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00249 0.00644 -0.02194 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01174 + 25 11D-1 0.00000 0.00000 0.00000 -0.01174 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.05637 -0.06063 0.01601 0.00000 0.00000 + 29 2S -0.20319 0.21888 -0.05177 0.00000 0.00000 + 30 3S 0.33781 -0.37055 0.11202 0.00000 0.00000 + 31 4S 0.34299 -0.43137 0.13894 0.00000 0.00000 + 32 5S -0.00164 -0.02805 0.02925 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 -0.18514 + 34 6PY 0.00000 0.00000 0.00000 -0.18514 0.00000 + 35 6PZ -0.04173 -0.03203 0.18632 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.45180 + 37 7PY 0.00000 0.00000 0.00000 0.45180 0.00000 + 38 7PZ 0.08985 0.07410 -0.44163 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.29903 + 40 8PY 0.00000 0.00000 0.00000 0.29903 0.00000 + 41 8PZ 0.03357 0.00426 -0.26528 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00595 + 43 9PY 0.00000 0.00000 0.00000 0.00595 0.00000 + 44 9PZ -0.00779 -0.00239 0.01027 0.00000 0.00000 + 45 10D 0 0.03080 0.01105 -0.05970 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.02707 + 47 10D-1 0.00000 0.00000 0.00000 0.02707 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00249 -0.00644 -0.02194 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.01174 + 52 11D-1 0.00000 0.00000 0.00000 0.01174 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--O (PIG)--O (SGU)--V (SGU)--V (SGG)--V + Eigenvalues -- -0.44913 -0.44913 0.01313 0.11755 0.12325 + 1 1 Cl 1S 0.00000 0.00000 0.01948 -0.00417 -0.01093 + 2 2S 0.00000 0.00000 -0.06553 0.02323 0.07387 + 3 3S 0.00000 0.00000 0.13631 -0.01515 -0.02256 + 4 4S 0.00000 0.00000 0.22517 -0.22543 -0.56848 + 5 5S 0.00000 0.00000 0.95438 2.70852 0.93202 + 6 6PX 0.00000 -0.19879 0.00000 0.00000 0.00000 + 7 6PY -0.19879 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.15585 -0.11567 0.02890 + 9 7PX 0.00000 0.49416 0.00000 0.00000 0.00000 + 10 7PY 0.49416 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.38205 0.29273 -0.05773 + 12 8PX 0.00000 0.37060 0.00000 0.00000 0.00000 + 13 8PY 0.37060 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.48714 0.18608 -0.21070 + 15 9PX 0.00000 0.03318 0.00000 0.00000 0.00000 + 16 9PY 0.03318 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.69640 -1.73964 0.79785 + 18 10D 0 0.00000 0.00000 -0.05035 0.01612 0.01053 + 19 10D+1 0.00000 0.01312 0.00000 0.00000 0.00000 + 20 10D-1 0.01312 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.01074 0.17910 -0.01547 + 24 11D+1 0.00000 0.00400 0.00000 0.00000 0.00000 + 25 11D-1 0.00400 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 -0.01948 0.00417 -0.01093 + 29 2S 0.00000 0.00000 0.06553 -0.02323 0.07387 + 30 3S 0.00000 0.00000 -0.13631 0.01515 -0.02256 + 31 4S 0.00000 0.00000 -0.22517 0.22543 -0.56848 + 32 5S 0.00000 0.00000 -0.95438 -2.70852 0.93202 + 33 6PX 0.00000 0.19879 0.00000 0.00000 0.00000 + 34 6PY 0.19879 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.15585 -0.11567 -0.02890 + 36 7PX 0.00000 -0.49416 0.00000 0.00000 0.00000 + 37 7PY -0.49416 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.38205 0.29273 0.05773 + 39 8PX 0.00000 -0.37060 0.00000 0.00000 0.00000 + 40 8PY -0.37060 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.48714 0.18608 0.21070 + 42 9PX 0.00000 -0.03318 0.00000 0.00000 0.00000 + 43 9PY -0.03318 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.69640 -1.73964 -0.79785 + 45 10D 0 0.00000 0.00000 0.05035 -0.01612 0.01053 + 46 10D+1 0.00000 0.01312 0.00000 0.00000 0.00000 + 47 10D-1 0.01312 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.01074 -0.17910 -0.01547 + 51 11D+1 0.00000 0.00400 0.00000 0.00000 0.00000 + 52 11D-1 0.00400 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.13302 0.13302 0.15823 0.16210 0.16210 + 1 1 Cl 1S 0.00000 0.00000 0.00897 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.07320 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00056 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.67682 0.00000 0.00000 + 5 5S 0.00000 0.00000 -0.44682 0.00000 0.00000 + 6 6PX 0.00000 0.04497 0.00000 0.04332 0.00000 + 7 6PY 0.04497 0.00000 0.00000 0.00000 0.04332 + 8 6PZ 0.00000 0.00000 0.00979 0.00000 0.00000 + 9 7PX 0.00000 -0.09469 0.00000 -0.09270 0.00000 + 10 7PY -0.09469 0.00000 0.00000 0.00000 -0.09270 + 11 7PZ 0.00000 0.00000 -0.02407 0.00000 0.00000 + 12 8PX 0.00000 -0.34022 0.00000 -0.33718 0.00000 + 13 8PY -0.34022 0.00000 0.00000 0.00000 -0.33718 + 14 8PZ 0.00000 0.00000 -0.14519 0.00000 0.00000 + 15 9PX 0.00000 0.68417 0.00000 1.54519 0.00000 + 16 9PY 0.68417 0.00000 0.00000 0.00000 1.54519 + 17 9PZ 0.00000 0.00000 0.84032 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.07451 0.00000 0.00000 + 19 10D+1 0.00000 0.01415 0.00000 0.01891 0.00000 + 20 10D-1 0.01415 0.00000 0.00000 0.00000 0.01891 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.01057 0.00000 0.00000 + 24 11D+1 0.00000 0.02130 0.00000 -0.02383 0.00000 + 25 11D-1 0.02130 0.00000 0.00000 0.00000 -0.02383 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00897 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.07320 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00056 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.67682 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.44682 0.00000 0.00000 + 33 6PX 0.00000 0.04497 0.00000 -0.04332 0.00000 + 34 6PY 0.04497 0.00000 0.00000 0.00000 -0.04332 + 35 6PZ 0.00000 0.00000 -0.00979 0.00000 0.00000 + 36 7PX 0.00000 -0.09469 0.00000 0.09270 0.00000 + 37 7PY -0.09469 0.00000 0.00000 0.00000 0.09270 + 38 7PZ 0.00000 0.00000 0.02407 0.00000 0.00000 + 39 8PX 0.00000 -0.34022 0.00000 0.33718 0.00000 + 40 8PY -0.34022 0.00000 0.00000 0.00000 0.33718 + 41 8PZ 0.00000 0.00000 0.14519 0.00000 0.00000 + 42 9PX 0.00000 0.68417 0.00000 -1.54519 0.00000 + 43 9PY 0.68417 0.00000 0.00000 0.00000 -1.54519 + 44 9PZ 0.00000 0.00000 -0.84032 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.07451 0.00000 0.00000 + 46 10D+1 0.00000 -0.01415 0.00000 0.01891 0.00000 + 47 10D-1 -0.01415 0.00000 0.00000 0.00000 0.01891 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.01057 0.00000 0.00000 + 51 11D+1 0.00000 -0.02130 0.00000 -0.02383 0.00000 + 52 11D-1 -0.02130 0.00000 0.00000 0.00000 -0.02383 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V + Eigenvalues -- 0.29669 0.39615 0.39615 0.39965 0.39965 + 1 1 Cl 1S -0.01367 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.06877 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.06466 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.83784 0.00000 0.00000 0.00000 0.00000 + 5 5S 6.65099 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.03133 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.03133 + 8 6PZ 0.03211 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.08433 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.08433 + 11 7PZ -0.03563 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.17938 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.17938 + 14 8PZ -1.09071 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.07475 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.07475 + 17 9PZ -2.20409 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.05408 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.15280 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.15280 + 21 10D+2 0.00000 0.00000 0.09293 0.00000 0.00000 + 22 10D-2 0.00000 0.09293 0.00000 0.00000 0.00000 + 23 11D 0 0.32675 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.51438 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.51438 + 26 11D+2 0.00000 0.00000 0.58146 0.00000 0.00000 + 27 11D-2 0.00000 0.58146 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.01367 0.00000 0.00000 0.00000 0.00000 + 29 2S -0.06877 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.06466 0.00000 0.00000 0.00000 0.00000 + 31 4S 0.83784 0.00000 0.00000 0.00000 0.00000 + 32 5S -6.65099 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.03133 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.03133 + 35 6PZ 0.03211 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.08433 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.08433 + 38 7PZ -0.03563 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.17938 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.17938 + 41 8PZ -1.09071 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.07475 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.07475 + 44 9PZ -2.20409 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.05408 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.15280 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.15280 + 48 10D+2 0.00000 0.00000 0.09293 0.00000 0.00000 + 49 10D-2 0.00000 0.09293 0.00000 0.00000 0.00000 + 50 11D 0 -0.32675 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.51438 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.51438 + 53 11D+2 0.00000 0.00000 0.58146 0.00000 0.00000 + 54 11D-2 0.00000 0.58146 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V + Eigenvalues -- 0.52422 0.53239 0.53239 0.68282 0.68282 + 1 1 Cl 1S 0.00348 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.04475 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.02103 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.58407 0.00000 0.00000 0.00000 0.00000 + 5 5S -0.20367 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.08442 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.08442 + 8 6PZ -0.03384 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.29841 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.29841 + 11 7PZ 0.14752 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -0.04088 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.04088 + 14 8PZ -0.49633 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.56282 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.56282 + 17 9PZ 0.68791 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.15958 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.09174 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.09174 + 21 10D+2 0.00000 0.11258 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.11258 0.00000 0.00000 + 23 11D 0 -0.66470 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 1.05263 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 1.05263 + 26 11D+2 0.00000 0.72741 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.72741 0.00000 0.00000 + 28 2 Cl 1S 0.00348 0.00000 0.00000 0.00000 0.00000 + 29 2S -0.04475 0.00000 0.00000 0.00000 0.00000 + 30 3S -0.02103 0.00000 0.00000 0.00000 0.00000 + 31 4S 0.58407 0.00000 0.00000 0.00000 0.00000 + 32 5S -0.20367 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.08442 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.08442 + 35 6PZ 0.03384 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.29841 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.29841 + 38 7PZ -0.14752 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.04088 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.04088 + 41 8PZ 0.49633 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.56282 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.56282 + 44 9PZ -0.68791 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 -0.15958 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.09174 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.09174 + 48 10D+2 0.00000 -0.11258 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 -0.11258 0.00000 0.00000 + 50 11D 0 -0.66470 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 1.05263 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 1.05263 + 53 11D+2 0.00000 -0.72741 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 -0.72741 0.00000 0.00000 + 36 37 38 39 40 + (SGU)--V (PIU)--V (PIU)--V (SGU)--V (PIG)--V + Eigenvalues -- 0.70090 0.87082 0.87082 0.97078 0.98940 + 1 1 Cl 1S 0.01321 0.00000 0.00000 0.02657 0.00000 + 2 2S -0.10204 0.00000 0.00000 -0.07890 0.00000 + 3 3S 0.02035 0.00000 0.00000 0.23002 0.00000 + 4 4S 0.83333 0.00000 0.00000 0.72245 0.00000 + 5 5S 3.87572 0.00000 0.00000 5.26046 0.00000 + 6 6PX 0.00000 0.21790 0.00000 0.00000 0.19387 + 7 6PY 0.00000 0.00000 0.21790 0.00000 0.00000 + 8 6PZ 0.13285 0.00000 0.00000 -0.17342 0.00000 + 9 7PX 0.00000 -0.90588 0.00000 0.00000 -0.87504 + 10 7PY 0.00000 0.00000 -0.90588 0.00000 0.00000 + 11 7PZ -0.40353 0.00000 0.00000 0.84170 0.00000 + 12 8PX 0.00000 1.04514 0.00000 0.00000 1.54429 + 13 8PY 0.00000 0.00000 1.04514 0.00000 0.00000 + 14 8PZ -1.78498 0.00000 0.00000 -3.87394 0.00000 + 15 9PX 0.00000 -0.36454 0.00000 0.00000 -0.51598 + 16 9PY 0.00000 0.00000 -0.36454 0.00000 0.00000 + 17 9PZ -1.23825 0.00000 0.00000 -1.18800 0.00000 + 18 10D 0 0.02269 0.00000 0.00000 0.06238 0.00000 + 19 10D+1 0.00000 -0.01155 0.00000 0.00000 -0.05061 + 20 10D-1 0.00000 0.00000 -0.01155 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 1.48561 0.00000 0.00000 1.25344 0.00000 + 24 11D+1 0.00000 0.08740 0.00000 0.00000 -0.61611 + 25 11D-1 0.00000 0.00000 0.08740 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S -0.01321 0.00000 0.00000 -0.02657 0.00000 + 29 2S 0.10204 0.00000 0.00000 0.07890 0.00000 + 30 3S -0.02035 0.00000 0.00000 -0.23002 0.00000 + 31 4S -0.83333 0.00000 0.00000 -0.72245 0.00000 + 32 5S -3.87572 0.00000 0.00000 -5.26046 0.00000 + 33 6PX 0.00000 0.21790 0.00000 0.00000 -0.19387 + 34 6PY 0.00000 0.00000 0.21790 0.00000 0.00000 + 35 6PZ 0.13285 0.00000 0.00000 -0.17342 0.00000 + 36 7PX 0.00000 -0.90588 0.00000 0.00000 0.87504 + 37 7PY 0.00000 0.00000 -0.90588 0.00000 0.00000 + 38 7PZ -0.40353 0.00000 0.00000 0.84170 0.00000 + 39 8PX 0.00000 1.04514 0.00000 0.00000 -1.54429 + 40 8PY 0.00000 0.00000 1.04514 0.00000 0.00000 + 41 8PZ -1.78498 0.00000 0.00000 -3.87394 0.00000 + 42 9PX 0.00000 -0.36454 0.00000 0.00000 0.51598 + 43 9PY 0.00000 0.00000 -0.36454 0.00000 0.00000 + 44 9PZ -1.23825 0.00000 0.00000 -1.18800 0.00000 + 45 10D 0 -0.02269 0.00000 0.00000 -0.06238 0.00000 + 46 10D+1 0.00000 0.01155 0.00000 0.00000 -0.05061 + 47 10D-1 0.00000 0.00000 0.01155 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -1.48561 0.00000 0.00000 -1.25344 0.00000 + 51 11D+1 0.00000 -0.08740 0.00000 0.00000 -0.61611 + 52 11D-1 0.00000 0.00000 -0.08740 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (PIG)--V (SGG)--V (SGG)--V (SGG)--V (DLTG)-- + Eigenvalues -- 0.98940 1.03775 1.16511 1.33769 1.34452 + 1 1 Cl 1S 0.00000 -0.05543 -0.07476 -0.02049 0.00000 + 2 2S 0.00000 -0.17668 -0.18882 -0.05336 0.00000 + 3 3S 0.00000 -0.95362 -1.22087 -0.34935 0.00000 + 4 4S 0.00000 1.67710 1.56299 -0.29109 0.00000 + 5 5S 0.00000 -0.65608 -0.43435 0.17131 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.19387 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.16846 -0.13307 -0.07550 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY -0.87504 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.75034 0.55815 0.48060 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 1.54429 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.80528 -0.48347 -0.35692 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY -0.51598 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -0.22497 0.32449 -0.21347 0.00000 + 18 10D 0 0.00000 -0.14810 0.31211 -0.83587 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 -0.05061 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.86652 + 23 11D 0 0.00000 -0.19216 -0.17640 1.10692 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 -0.61611 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.53082 + 28 2 Cl 1S 0.00000 -0.05543 -0.07476 -0.02049 0.00000 + 29 2S 0.00000 -0.17668 -0.18882 -0.05336 0.00000 + 30 3S 0.00000 -0.95362 -1.22087 -0.34935 0.00000 + 31 4S 0.00000 1.67710 1.56299 -0.29109 0.00000 + 32 5S 0.00000 -0.65608 -0.43435 0.17131 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY -0.19387 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 -0.16846 0.13307 0.07550 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.87504 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.75034 -0.55815 -0.48060 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY -1.54429 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 -0.80528 0.48347 0.35692 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.51598 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.22497 -0.32449 0.21347 0.00000 + 45 10D 0 0.00000 -0.14810 0.31211 -0.83587 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 -0.05061 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.86652 + 50 11D 0 0.00000 -0.19216 -0.17640 1.10692 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 -0.61611 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 -0.53082 + 46 47 48 49 50 + (DLTG)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 1.34452 1.34572 1.34572 1.39345 1.39345 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00428 0.00000 0.00000 + 7 6PY 0.00000 0.00428 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 -0.02709 0.00000 0.00000 + 10 7PY 0.00000 -0.02709 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 -0.09692 0.00000 0.00000 + 13 8PY 0.00000 -0.09692 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.01295 0.00000 0.00000 + 16 9PY 0.00000 0.01295 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.88542 0.00000 0.00000 + 20 10D-1 0.00000 0.88542 0.00000 0.00000 0.00000 + 21 10D+2 0.86652 0.00000 0.00000 0.88729 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.88729 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 -0.63525 0.00000 0.00000 + 25 11D-1 0.00000 -0.63525 0.00000 0.00000 0.00000 + 26 11D+2 -0.53082 0.00000 0.00000 -0.71505 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.71505 + 28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00428 0.00000 0.00000 + 34 6PY 0.00000 0.00428 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 -0.02709 0.00000 0.00000 + 37 7PY 0.00000 -0.02709 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 -0.09692 0.00000 0.00000 + 40 8PY 0.00000 -0.09692 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.01295 0.00000 0.00000 + 43 9PY 0.00000 0.01295 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 -0.88542 0.00000 0.00000 + 47 10D-1 0.00000 -0.88542 0.00000 0.00000 0.00000 + 48 10D+2 0.86652 0.00000 0.00000 -0.88729 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 -0.88729 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.63525 0.00000 0.00000 + 52 11D-1 0.00000 0.63525 0.00000 0.00000 0.00000 + 53 11D+2 -0.53082 0.00000 0.00000 0.71505 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.71505 + 51 52 53 54 + (PIG)--V (PIG)--V (SGU)--V (SGU)--V + Eigenvalues -- 1.45251 1.45251 1.55985 1.83121 + 1 1 Cl 1S 0.00000 0.00000 -0.02250 -0.11409 + 2 2S 0.00000 0.00000 -0.14822 -0.69770 + 3 3S 0.00000 0.00000 -0.48825 -2.44718 + 4 4S 0.00000 0.00000 1.56132 5.72657 + 5 5S 0.00000 0.00000 2.49121 1.63684 + 6 6PX -0.01193 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.01193 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.05130 -0.02604 + 9 7PX 0.07279 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.07279 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.21751 0.32237 + 12 8PX -0.45238 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.45238 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -2.04710 -4.54913 + 15 9PX -0.22973 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.22973 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.70772 -0.20395 + 18 10D 0 0.00000 0.00000 -0.93920 0.20066 + 19 10D+1 -0.91995 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -0.91995 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 1.40047 1.80507 + 24 11D+1 1.09175 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 1.09175 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.02250 0.11409 + 29 2S 0.00000 0.00000 0.14822 0.69770 + 30 3S 0.00000 0.00000 0.48825 2.44718 + 31 4S 0.00000 0.00000 -1.56132 -5.72657 + 32 5S 0.00000 0.00000 -2.49121 -1.63684 + 33 6PX 0.01193 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.01193 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.05130 -0.02604 + 36 7PX -0.07279 0.00000 0.00000 0.00000 + 37 7PY 0.00000 -0.07279 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.21751 0.32237 + 39 8PX 0.45238 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.45238 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -2.04710 -4.54913 + 42 9PX 0.22973 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.22973 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.70772 -0.20395 + 45 10D 0 0.00000 0.00000 0.93920 -0.20066 + 46 10D+1 -0.91995 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 -0.91995 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -1.40047 -1.80507 + 51 11D+1 1.09175 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 1.09175 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08788 + 2 2S -0.32015 1.16931 + 3 3S 0.03337 -0.11474 0.26553 + 4 4S 0.05277 -0.19434 0.29038 0.32359 + 5 5S 0.00161 -0.00527 0.01319 0.01557 0.00165 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00277 0.00848 -0.02003 -0.02416 -0.00608 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00688 -0.02232 0.04652 0.06254 0.01514 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00085 0.00032 0.02028 0.02695 0.00794 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00026 -0.00110 0.00057 0.00023 -0.00038 + 18 10D 0 -0.00003 -0.00018 -0.00036 -0.00251 -0.00211 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00102 -0.00464 0.00062 0.00069 -0.00047 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S -0.00021 0.00109 -0.00114 -0.00639 -0.00160 + 29 2S 0.00109 -0.00576 0.00424 0.02600 0.00628 + 30 3S -0.00114 0.00424 -0.01083 -0.02805 -0.00763 + 31 4S -0.00639 0.02600 -0.02805 -0.04950 -0.00861 + 32 5S -0.00160 0.00628 -0.00763 -0.00861 0.00008 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00129 0.00565 -0.00528 -0.00137 0.00505 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00246 -0.01158 0.00834 0.00144 -0.01098 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00372 0.01367 -0.01649 -0.02374 -0.00769 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00036 0.00130 -0.00238 -0.00227 0.00025 + 45 10D 0 0.00147 -0.00564 0.00781 0.00704 -0.00149 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00123 0.00507 -0.00388 -0.00507 -0.00083 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.07354 + 7 6PY 0.00000 1.07354 + 8 6PZ 0.00000 0.00000 1.03532 + 9 7PX -0.18201 0.00000 0.00000 0.44832 + 10 7PY 0.00000 -0.18201 0.00000 0.00000 0.44832 + 11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000 + 12 8PX -0.12693 0.00000 0.00000 0.31824 0.00000 + 13 8PY 0.00000 -0.12693 0.00000 0.00000 0.31824 + 14 8PZ 0.00000 0.00000 -0.05121 0.00000 0.00000 + 15 9PX -0.00845 0.00000 0.00000 0.01908 0.00000 + 16 9PY 0.00000 -0.00845 0.00000 0.00000 0.01908 + 17 9PZ 0.00000 0.00000 0.00205 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01219 0.00000 0.00000 + 19 10D+1 0.00202 0.00000 0.00000 -0.00575 0.00000 + 20 10D-1 0.00000 0.00202 0.00000 0.00000 -0.00575 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00460 0.00000 0.00000 + 24 11D+1 0.00147 0.00000 0.00000 -0.00332 0.00000 + 25 11D-1 0.00000 0.00147 0.00000 0.00000 -0.00332 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00129 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00565 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00528 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00137 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00505 0.00000 0.00000 + 33 6PX -0.00528 0.00000 0.00000 0.01465 0.00000 + 34 6PY 0.00000 -0.00528 0.00000 0.00000 0.01465 + 35 6PZ 0.00000 0.00000 -0.03522 0.00000 0.00000 + 36 7PX 0.01465 0.00000 0.00000 -0.04007 0.00000 + 37 7PY 0.00000 0.01465 0.00000 0.00000 -0.04007 + 38 7PZ 0.00000 0.00000 0.08346 0.00000 0.00000 + 39 8PX 0.01809 0.00000 0.00000 -0.04803 0.00000 + 40 8PY 0.00000 0.01809 0.00000 0.00000 -0.04803 + 41 8PZ 0.00000 0.00000 0.04993 0.00000 0.00000 + 42 9PX 0.00572 0.00000 0.00000 -0.01371 0.00000 + 43 9PY 0.00000 0.00572 0.00000 0.00000 -0.01371 + 44 9PZ 0.00000 0.00000 -0.00216 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.01185 0.00000 0.00000 + 46 10D+1 -0.00758 0.00000 0.00000 0.01872 0.00000 + 47 10D-1 0.00000 -0.00758 0.00000 0.00000 0.01872 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00418 0.00000 0.00000 + 51 11D+1 -0.00312 0.00000 0.00000 0.00728 0.00000 + 52 11D-1 0.00000 -0.00312 0.00000 0.00000 0.00728 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.20862 + 12 8PX 0.00000 0.22677 + 13 8PY 0.00000 0.00000 0.22677 + 14 8PZ 0.12048 0.00000 0.00000 0.07164 + 15 9PX 0.00000 0.01407 0.00000 0.00000 0.00114 + 16 9PY 0.00000 0.00000 0.01407 0.00000 0.00000 + 17 9PZ -0.00541 0.00000 0.00000 -0.00300 0.00000 + 18 10D 0 -0.02995 0.00000 0.00000 -0.01691 0.00000 + 19 10D+1 0.00000 -0.00323 0.00000 0.00000 0.00027 + 20 10D-1 0.00000 0.00000 -0.00323 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00943 0.00000 0.00000 -0.00593 0.00000 + 24 11D+1 0.00000 -0.00203 0.00000 0.00000 0.00006 + 25 11D-1 0.00000 0.00000 -0.00203 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S -0.00246 0.00000 0.00000 0.00372 0.00000 + 29 2S 0.01158 0.00000 0.00000 -0.01367 0.00000 + 30 3S -0.00834 0.00000 0.00000 0.01649 0.00000 + 31 4S -0.00144 0.00000 0.00000 0.02374 0.00000 + 32 5S 0.01098 0.00000 0.00000 0.00769 0.00000 + 33 6PX 0.00000 0.01809 0.00000 0.00000 0.00572 + 34 6PY 0.00000 0.00000 0.01809 0.00000 0.00000 + 35 6PZ 0.08346 0.00000 0.00000 0.04993 0.00000 + 36 7PX 0.00000 -0.04803 0.00000 0.00000 -0.01371 + 37 7PY 0.00000 0.00000 -0.04803 0.00000 0.00000 + 38 7PZ -0.19762 0.00000 0.00000 -0.11987 0.00000 + 39 8PX 0.00000 -0.04793 0.00000 0.00000 -0.01051 + 40 8PY 0.00000 0.00000 -0.04793 0.00000 0.00000 + 41 8PZ -0.11987 0.00000 0.00000 -0.07137 0.00000 + 42 9PX 0.00000 -0.01051 0.00000 0.00000 -0.00107 + 43 9PY 0.00000 0.00000 -0.01051 0.00000 0.00000 + 44 9PZ 0.00506 0.00000 0.00000 0.00297 0.00000 + 45 10D 0 -0.02831 0.00000 0.00000 -0.01683 0.00000 + 46 10D+1 0.00000 0.01296 0.00000 0.00000 0.00060 + 47 10D-1 0.00000 0.00000 0.01296 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.01039 0.00000 0.00000 -0.00588 0.00000 + 51 11D+1 0.00000 0.00499 0.00000 0.00000 0.00020 + 52 11D-1 0.00000 0.00000 0.00499 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00114 + 17 9PZ 0.00000 0.00017 + 18 10D 0 0.00000 0.00088 0.00464 + 19 10D+1 0.00000 0.00000 0.00000 0.00091 + 20 10D-1 0.00027 0.00000 0.00000 0.00000 0.00091 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00023 0.00131 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00037 0.00000 + 25 11D-1 0.00006 0.00000 0.00000 0.00000 0.00037 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00036 0.00147 0.00000 0.00000 + 29 2S 0.00000 -0.00130 -0.00564 0.00000 0.00000 + 30 3S 0.00000 0.00238 0.00781 0.00000 0.00000 + 31 4S 0.00000 0.00227 0.00704 0.00000 0.00000 + 32 5S 0.00000 -0.00025 -0.00149 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00758 0.00000 + 34 6PY 0.00572 0.00000 0.00000 0.00000 0.00758 + 35 6PZ 0.00000 -0.00216 -0.01185 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.01872 0.00000 + 37 7PY -0.01371 0.00000 0.00000 0.00000 -0.01872 + 38 7PZ 0.00000 0.00506 0.02831 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.01296 0.00000 + 40 8PY -0.01051 0.00000 0.00000 0.00000 -0.01296 + 41 8PZ 0.00000 0.00297 0.01683 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00060 0.00000 + 43 9PY -0.00107 0.00000 0.00000 0.00000 -0.00060 + 44 9PZ 0.00000 -0.00016 -0.00083 0.00000 0.00000 + 45 10D 0 0.00000 0.00083 0.00439 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00056 0.00000 + 47 10D-1 0.00060 0.00000 0.00000 0.00000 -0.00056 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00026 0.00146 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00027 0.00000 + 52 11D-1 0.00020 0.00000 0.00000 0.00000 -0.00027 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00055 + 24 11D+1 0.00000 0.00000 0.00000 0.00015 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00015 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 -0.00123 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00507 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00388 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00507 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00083 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00312 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00312 + 35 6PZ 0.00000 0.00000 -0.00418 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00728 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00728 + 38 7PZ 0.00000 0.00000 0.01039 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00499 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00499 + 41 8PZ 0.00000 0.00000 0.00588 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00020 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00020 + 44 9PZ 0.00000 0.00000 -0.00026 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00146 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00027 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00027 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00042 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00012 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 1.08788 + 29 2S 0.00000 0.00000 -0.32015 1.16931 + 30 3S 0.00000 0.00000 0.03337 -0.11474 0.26553 + 31 4S 0.00000 0.00000 0.05277 -0.19434 0.29038 + 32 5S 0.00000 0.00000 0.00161 -0.00527 0.01319 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00277 -0.00848 0.02003 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00688 0.02232 -0.04652 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00085 -0.00032 -0.02028 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00026 0.00110 -0.00057 + 45 10D 0 0.00000 0.00000 -0.00003 -0.00018 -0.00036 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00102 -0.00464 0.00062 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.32359 + 32 5S 0.01557 0.00165 + 33 6PX 0.00000 0.00000 1.07354 + 34 6PY 0.00000 0.00000 0.00000 1.07354 + 35 6PZ 0.02416 0.00608 0.00000 0.00000 1.03532 + 36 7PX 0.00000 0.00000 -0.18201 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.18201 0.00000 + 38 7PZ -0.06254 -0.01514 0.00000 0.00000 -0.08534 + 39 8PX 0.00000 0.00000 -0.12693 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.12693 0.00000 + 41 8PZ -0.02695 -0.00794 0.00000 0.00000 -0.05121 + 42 9PX 0.00000 0.00000 -0.00845 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00845 0.00000 + 44 9PZ -0.00023 0.00038 0.00000 0.00000 0.00205 + 45 10D 0 -0.00251 -0.00211 0.00000 0.00000 -0.01219 + 46 10D+1 0.00000 0.00000 -0.00202 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 -0.00202 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00069 -0.00047 0.00000 0.00000 -0.00460 + 51 11D+1 0.00000 0.00000 -0.00147 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00147 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.44832 + 37 7PY 0.00000 0.44832 + 38 7PZ 0.00000 0.00000 0.20862 + 39 8PX 0.31824 0.00000 0.00000 0.22677 + 40 8PY 0.00000 0.31824 0.00000 0.00000 0.22677 + 41 8PZ 0.00000 0.00000 0.12048 0.00000 0.00000 + 42 9PX 0.01908 0.00000 0.00000 0.01407 0.00000 + 43 9PY 0.00000 0.01908 0.00000 0.00000 0.01407 + 44 9PZ 0.00000 0.00000 -0.00541 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.02995 0.00000 0.00000 + 46 10D+1 0.00575 0.00000 0.00000 0.00323 0.00000 + 47 10D-1 0.00000 0.00575 0.00000 0.00000 0.00323 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00943 0.00000 0.00000 + 51 11D+1 0.00332 0.00000 0.00000 0.00203 0.00000 + 52 11D-1 0.00000 0.00332 0.00000 0.00000 0.00203 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.07164 + 42 9PX 0.00000 0.00114 + 43 9PY 0.00000 0.00000 0.00114 + 44 9PZ -0.00300 0.00000 0.00000 0.00017 + 45 10D 0 0.01691 0.00000 0.00000 -0.00088 0.00464 + 46 10D+1 0.00000 -0.00027 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00593 0.00000 0.00000 -0.00023 0.00131 + 51 11D+1 0.00000 -0.00006 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00091 + 47 10D-1 0.00000 0.00091 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00055 + 51 11D+1 0.00037 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00037 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00015 + 52 11D-1 0.00000 0.00015 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08788 + 2 2S -0.32015 1.16931 + 3 3S 0.03337 -0.11474 0.26553 + 4 4S 0.05277 -0.19434 0.29038 0.32359 + 5 5S 0.00161 -0.00527 0.01319 0.01557 0.00165 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00277 0.00848 -0.02003 -0.02416 -0.00608 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00688 -0.02232 0.04652 0.06254 0.01514 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00085 0.00032 0.02028 0.02695 0.00794 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00026 -0.00110 0.00057 0.00023 -0.00038 + 18 10D 0 -0.00003 -0.00018 -0.00036 -0.00251 -0.00211 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00102 -0.00464 0.00062 0.00069 -0.00047 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S -0.00021 0.00109 -0.00114 -0.00639 -0.00160 + 29 2S 0.00109 -0.00576 0.00424 0.02600 0.00628 + 30 3S -0.00114 0.00424 -0.01083 -0.02805 -0.00763 + 31 4S -0.00639 0.02600 -0.02805 -0.04950 -0.00861 + 32 5S -0.00160 0.00628 -0.00763 -0.00861 0.00008 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00129 0.00565 -0.00528 -0.00137 0.00505 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00246 -0.01158 0.00834 0.00144 -0.01098 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00372 0.01367 -0.01649 -0.02374 -0.00769 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00036 0.00130 -0.00238 -0.00227 0.00025 + 45 10D 0 0.00147 -0.00564 0.00781 0.00704 -0.00149 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00123 0.00507 -0.00388 -0.00507 -0.00083 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.07354 + 7 6PY 0.00000 1.07354 + 8 6PZ 0.00000 0.00000 1.03532 + 9 7PX -0.18201 0.00000 0.00000 0.44832 + 10 7PY 0.00000 -0.18201 0.00000 0.00000 0.44832 + 11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000 + 12 8PX -0.12693 0.00000 0.00000 0.31824 0.00000 + 13 8PY 0.00000 -0.12693 0.00000 0.00000 0.31824 + 14 8PZ 0.00000 0.00000 -0.05121 0.00000 0.00000 + 15 9PX -0.00845 0.00000 0.00000 0.01908 0.00000 + 16 9PY 0.00000 -0.00845 0.00000 0.00000 0.01908 + 17 9PZ 0.00000 0.00000 0.00205 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01219 0.00000 0.00000 + 19 10D+1 0.00202 0.00000 0.00000 -0.00575 0.00000 + 20 10D-1 0.00000 0.00202 0.00000 0.00000 -0.00575 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00460 0.00000 0.00000 + 24 11D+1 0.00147 0.00000 0.00000 -0.00332 0.00000 + 25 11D-1 0.00000 0.00147 0.00000 0.00000 -0.00332 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00129 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00565 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00528 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00137 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00505 0.00000 0.00000 + 33 6PX -0.00528 0.00000 0.00000 0.01465 0.00000 + 34 6PY 0.00000 -0.00528 0.00000 0.00000 0.01465 + 35 6PZ 0.00000 0.00000 -0.03522 0.00000 0.00000 + 36 7PX 0.01465 0.00000 0.00000 -0.04007 0.00000 + 37 7PY 0.00000 0.01465 0.00000 0.00000 -0.04007 + 38 7PZ 0.00000 0.00000 0.08346 0.00000 0.00000 + 39 8PX 0.01809 0.00000 0.00000 -0.04803 0.00000 + 40 8PY 0.00000 0.01809 0.00000 0.00000 -0.04803 + 41 8PZ 0.00000 0.00000 0.04993 0.00000 0.00000 + 42 9PX 0.00572 0.00000 0.00000 -0.01371 0.00000 + 43 9PY 0.00000 0.00572 0.00000 0.00000 -0.01371 + 44 9PZ 0.00000 0.00000 -0.00216 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.01185 0.00000 0.00000 + 46 10D+1 -0.00758 0.00000 0.00000 0.01872 0.00000 + 47 10D-1 0.00000 -0.00758 0.00000 0.00000 0.01872 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00418 0.00000 0.00000 + 51 11D+1 -0.00312 0.00000 0.00000 0.00728 0.00000 + 52 11D-1 0.00000 -0.00312 0.00000 0.00000 0.00728 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.20862 + 12 8PX 0.00000 0.22677 + 13 8PY 0.00000 0.00000 0.22677 + 14 8PZ 0.12048 0.00000 0.00000 0.07164 + 15 9PX 0.00000 0.01407 0.00000 0.00000 0.00114 + 16 9PY 0.00000 0.00000 0.01407 0.00000 0.00000 + 17 9PZ -0.00541 0.00000 0.00000 -0.00300 0.00000 + 18 10D 0 -0.02995 0.00000 0.00000 -0.01691 0.00000 + 19 10D+1 0.00000 -0.00323 0.00000 0.00000 0.00027 + 20 10D-1 0.00000 0.00000 -0.00323 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00943 0.00000 0.00000 -0.00593 0.00000 + 24 11D+1 0.00000 -0.00203 0.00000 0.00000 0.00006 + 25 11D-1 0.00000 0.00000 -0.00203 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S -0.00246 0.00000 0.00000 0.00372 0.00000 + 29 2S 0.01158 0.00000 0.00000 -0.01367 0.00000 + 30 3S -0.00834 0.00000 0.00000 0.01649 0.00000 + 31 4S -0.00144 0.00000 0.00000 0.02374 0.00000 + 32 5S 0.01098 0.00000 0.00000 0.00769 0.00000 + 33 6PX 0.00000 0.01809 0.00000 0.00000 0.00572 + 34 6PY 0.00000 0.00000 0.01809 0.00000 0.00000 + 35 6PZ 0.08346 0.00000 0.00000 0.04993 0.00000 + 36 7PX 0.00000 -0.04803 0.00000 0.00000 -0.01371 + 37 7PY 0.00000 0.00000 -0.04803 0.00000 0.00000 + 38 7PZ -0.19762 0.00000 0.00000 -0.11987 0.00000 + 39 8PX 0.00000 -0.04793 0.00000 0.00000 -0.01051 + 40 8PY 0.00000 0.00000 -0.04793 0.00000 0.00000 + 41 8PZ -0.11987 0.00000 0.00000 -0.07137 0.00000 + 42 9PX 0.00000 -0.01051 0.00000 0.00000 -0.00107 + 43 9PY 0.00000 0.00000 -0.01051 0.00000 0.00000 + 44 9PZ 0.00506 0.00000 0.00000 0.00297 0.00000 + 45 10D 0 -0.02831 0.00000 0.00000 -0.01683 0.00000 + 46 10D+1 0.00000 0.01296 0.00000 0.00000 0.00060 + 47 10D-1 0.00000 0.00000 0.01296 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.01039 0.00000 0.00000 -0.00588 0.00000 + 51 11D+1 0.00000 0.00499 0.00000 0.00000 0.00020 + 52 11D-1 0.00000 0.00000 0.00499 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00114 + 17 9PZ 0.00000 0.00017 + 18 10D 0 0.00000 0.00088 0.00464 + 19 10D+1 0.00000 0.00000 0.00000 0.00091 + 20 10D-1 0.00027 0.00000 0.00000 0.00000 0.00091 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00023 0.00131 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00037 0.00000 + 25 11D-1 0.00006 0.00000 0.00000 0.00000 0.00037 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00036 0.00147 0.00000 0.00000 + 29 2S 0.00000 -0.00130 -0.00564 0.00000 0.00000 + 30 3S 0.00000 0.00238 0.00781 0.00000 0.00000 + 31 4S 0.00000 0.00227 0.00704 0.00000 0.00000 + 32 5S 0.00000 -0.00025 -0.00149 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00758 0.00000 + 34 6PY 0.00572 0.00000 0.00000 0.00000 0.00758 + 35 6PZ 0.00000 -0.00216 -0.01185 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.01872 0.00000 + 37 7PY -0.01371 0.00000 0.00000 0.00000 -0.01872 + 38 7PZ 0.00000 0.00506 0.02831 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.01296 0.00000 + 40 8PY -0.01051 0.00000 0.00000 0.00000 -0.01296 + 41 8PZ 0.00000 0.00297 0.01683 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00060 0.00000 + 43 9PY -0.00107 0.00000 0.00000 0.00000 -0.00060 + 44 9PZ 0.00000 -0.00016 -0.00083 0.00000 0.00000 + 45 10D 0 0.00000 0.00083 0.00439 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00056 0.00000 + 47 10D-1 0.00060 0.00000 0.00000 0.00000 -0.00056 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00026 0.00146 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00027 0.00000 + 52 11D-1 0.00020 0.00000 0.00000 0.00000 -0.00027 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00055 + 24 11D+1 0.00000 0.00000 0.00000 0.00015 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00015 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 -0.00123 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00507 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00388 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00507 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00083 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00312 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00312 + 35 6PZ 0.00000 0.00000 -0.00418 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00728 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00728 + 38 7PZ 0.00000 0.00000 0.01039 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00499 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00499 + 41 8PZ 0.00000 0.00000 0.00588 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00020 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00020 + 44 9PZ 0.00000 0.00000 -0.00026 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00146 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00027 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00027 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00042 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00012 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 1.08788 + 29 2S 0.00000 0.00000 -0.32015 1.16931 + 30 3S 0.00000 0.00000 0.03337 -0.11474 0.26553 + 31 4S 0.00000 0.00000 0.05277 -0.19434 0.29038 + 32 5S 0.00000 0.00000 0.00161 -0.00527 0.01319 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00277 -0.00848 0.02003 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00688 0.02232 -0.04652 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00085 -0.00032 -0.02028 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00026 0.00110 -0.00057 + 45 10D 0 0.00000 0.00000 -0.00003 -0.00018 -0.00036 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00102 -0.00464 0.00062 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.32359 + 32 5S 0.01557 0.00165 + 33 6PX 0.00000 0.00000 1.07354 + 34 6PY 0.00000 0.00000 0.00000 1.07354 + 35 6PZ 0.02416 0.00608 0.00000 0.00000 1.03532 + 36 7PX 0.00000 0.00000 -0.18201 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.18201 0.00000 + 38 7PZ -0.06254 -0.01514 0.00000 0.00000 -0.08534 + 39 8PX 0.00000 0.00000 -0.12693 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.12693 0.00000 + 41 8PZ -0.02695 -0.00794 0.00000 0.00000 -0.05121 + 42 9PX 0.00000 0.00000 -0.00845 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00845 0.00000 + 44 9PZ -0.00023 0.00038 0.00000 0.00000 0.00205 + 45 10D 0 -0.00251 -0.00211 0.00000 0.00000 -0.01219 + 46 10D+1 0.00000 0.00000 -0.00202 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 -0.00202 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00069 -0.00047 0.00000 0.00000 -0.00460 + 51 11D+1 0.00000 0.00000 -0.00147 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00147 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.44832 + 37 7PY 0.00000 0.44832 + 38 7PZ 0.00000 0.00000 0.20862 + 39 8PX 0.31824 0.00000 0.00000 0.22677 + 40 8PY 0.00000 0.31824 0.00000 0.00000 0.22677 + 41 8PZ 0.00000 0.00000 0.12048 0.00000 0.00000 + 42 9PX 0.01908 0.00000 0.00000 0.01407 0.00000 + 43 9PY 0.00000 0.01908 0.00000 0.00000 0.01407 + 44 9PZ 0.00000 0.00000 -0.00541 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.02995 0.00000 0.00000 + 46 10D+1 0.00575 0.00000 0.00000 0.00323 0.00000 + 47 10D-1 0.00000 0.00575 0.00000 0.00000 0.00323 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00943 0.00000 0.00000 + 51 11D+1 0.00332 0.00000 0.00000 0.00203 0.00000 + 52 11D-1 0.00000 0.00332 0.00000 0.00000 0.00203 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.07164 + 42 9PX 0.00000 0.00114 + 43 9PY 0.00000 0.00000 0.00114 + 44 9PZ -0.00300 0.00000 0.00000 0.00017 + 45 10D 0 0.01691 0.00000 0.00000 -0.00088 0.00464 + 46 10D+1 0.00000 -0.00027 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00593 0.00000 0.00000 -0.00023 0.00131 + 51 11D+1 0.00000 -0.00006 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00091 + 47 10D-1 0.00000 0.00091 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00055 + 51 11D+1 0.00037 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00037 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00015 + 52 11D-1 0.00000 0.00015 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17576 + 2 2S -0.17688 2.33862 + 3 3S -0.00351 -0.03798 0.53105 + 4 4S 0.00489 -0.11955 0.48992 0.64719 + 5 5S 0.00006 -0.00145 0.01318 0.02452 0.00330 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00000 -0.00004 -0.00003 + 29 2S 0.00000 0.00000 0.00001 0.00113 0.00073 + 30 3S 0.00000 0.00001 -0.00065 -0.00654 -0.00349 + 31 4S -0.00004 0.00113 -0.00654 -0.02424 -0.00693 + 32 5S -0.00003 0.00073 -0.00349 -0.00693 0.00010 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00002 -0.00004 0.00012 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 -0.00008 0.00102 0.00042 -0.00247 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00009 0.00232 -0.01055 -0.02189 -0.00570 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00001 0.00024 -0.00164 -0.00245 0.00031 + 45 10D 0 0.00000 -0.00007 0.00135 0.00160 -0.00010 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00004 0.00126 -0.00293 -0.00400 -0.00024 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.14708 + 7 6PY 0.00000 2.14708 + 8 6PZ 0.00000 0.00000 2.07065 + 9 7PX -0.12384 0.00000 0.00000 0.89663 + 10 7PY 0.00000 -0.12384 0.00000 0.00000 0.89663 + 11 7PZ 0.00000 0.00000 -0.05806 0.00000 0.00000 + 12 8PX -0.02273 0.00000 0.00000 0.39422 0.00000 + 13 8PY 0.00000 -0.02273 0.00000 0.00000 0.39422 + 14 8PZ 0.00000 0.00000 -0.00917 0.00000 0.00000 + 15 9PX -0.00035 0.00000 0.00000 0.00771 0.00000 + 16 9PY 0.00000 -0.00035 0.00000 0.00000 0.00771 + 17 9PZ 0.00000 0.00000 0.00009 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00004 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00012 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00001 0.00000 0.00000 -0.00133 0.00000 + 37 7PY 0.00000 0.00001 0.00000 0.00000 -0.00133 + 38 7PZ 0.00000 0.00000 -0.00082 0.00000 0.00000 + 39 8PX 0.00035 0.00000 0.00000 -0.00960 0.00000 + 40 8PY 0.00000 0.00035 0.00000 0.00000 -0.00960 + 41 8PZ 0.00000 0.00000 -0.00334 0.00000 0.00000 + 42 9PX 0.00012 0.00000 0.00000 -0.00296 0.00000 + 43 9PY 0.00000 0.00012 0.00000 0.00000 -0.00296 + 44 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00021 0.00000 0.00000 + 46 10D+1 -0.00002 0.00000 0.00000 0.00154 0.00000 + 47 10D-1 0.00000 -0.00002 0.00000 0.00000 0.00154 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00039 0.00000 0.00000 + 51 11D+1 -0.00015 0.00000 0.00000 0.00309 0.00000 + 52 11D-1 0.00000 -0.00015 0.00000 0.00000 0.00309 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.41723 + 12 8PX 0.00000 0.45354 + 13 8PY 0.00000 0.00000 0.45354 + 14 8PZ 0.14924 0.00000 0.00000 0.14327 + 15 9PX 0.00000 0.01783 0.00000 0.00000 0.00227 + 16 9PY 0.00000 0.00000 0.01783 0.00000 0.00000 + 17 9PZ -0.00219 0.00000 0.00000 -0.00380 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00000 -0.00009 0.00000 + 29 2S -0.00008 0.00000 0.00000 0.00232 0.00000 + 30 3S 0.00102 0.00000 0.00000 -0.01055 0.00000 + 31 4S 0.00042 0.00000 0.00000 -0.02189 0.00000 + 32 5S -0.00247 0.00000 0.00000 -0.00570 0.00000 + 33 6PX 0.00000 0.00035 0.00000 0.00000 0.00012 + 34 6PY 0.00000 0.00000 0.00035 0.00000 0.00000 + 35 6PZ -0.00082 0.00000 0.00000 -0.00334 0.00000 + 36 7PX 0.00000 -0.00960 0.00000 0.00000 -0.00296 + 37 7PY 0.00000 0.00000 -0.00960 0.00000 0.00000 + 38 7PZ 0.04529 0.00000 0.00000 0.06332 0.00000 + 39 8PX 0.00000 -0.02957 0.00000 0.00000 -0.00788 + 40 8PY 0.00000 0.00000 -0.02957 0.00000 0.00000 + 41 8PZ 0.06332 0.00000 0.00000 0.05954 0.00000 + 42 9PX 0.00000 -0.00788 0.00000 0.00000 -0.00152 + 43 9PY 0.00000 0.00000 -0.00788 0.00000 0.00000 + 44 9PZ -0.00027 0.00000 0.00000 -0.00011 0.00000 + 45 10D 0 0.00848 0.00000 0.00000 0.00395 0.00000 + 46 10D+1 0.00000 0.00309 0.00000 0.00000 0.00005 + 47 10D-1 0.00000 0.00000 0.00309 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00564 0.00000 0.00000 0.00163 0.00000 + 51 11D+1 0.00000 0.00416 0.00000 0.00000 0.00008 + 52 11D-1 0.00000 0.00000 0.00416 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00227 + 17 9PZ 0.00000 0.00034 + 18 10D 0 0.00000 0.00000 0.00927 + 19 10D+1 0.00000 0.00000 0.00000 0.00181 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00181 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00156 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00044 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00044 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00024 -0.00007 0.00000 0.00000 + 30 3S 0.00000 -0.00164 0.00135 0.00000 0.00000 + 31 4S 0.00000 -0.00245 0.00160 0.00000 0.00000 + 32 5S 0.00000 0.00031 -0.00010 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 34 6PY 0.00012 0.00000 0.00000 0.00000 -0.00002 + 35 6PZ 0.00000 0.00002 -0.00021 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00154 0.00000 + 37 7PY -0.00296 0.00000 0.00000 0.00000 0.00154 + 38 7PZ 0.00000 -0.00027 0.00848 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00309 0.00000 + 40 8PY -0.00788 0.00000 0.00000 0.00000 0.00309 + 41 8PZ 0.00000 -0.00011 0.00395 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 43 9PY -0.00152 0.00000 0.00000 0.00000 0.00005 + 44 9PZ 0.00000 -0.00007 0.00003 0.00000 0.00000 + 45 10D 0 0.00000 0.00003 0.00165 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00011 0.00000 + 47 10D-1 0.00005 0.00000 0.00000 0.00000 0.00011 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00006 0.00029 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00012 0.00000 + 52 11D-1 0.00008 0.00000 0.00000 0.00000 0.00012 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00110 + 24 11D+1 0.00000 0.00000 0.00000 0.00031 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00031 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00126 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00293 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00400 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00024 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00015 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00015 + 35 6PZ 0.00000 0.00000 -0.00039 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00309 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00309 + 38 7PZ 0.00000 0.00000 0.00564 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00416 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00416 + 41 8PZ 0.00000 0.00000 0.00163 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00008 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00008 + 44 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00029 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00012 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00012 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00011 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 2.17576 + 29 2S 0.00000 0.00000 -0.17688 2.33862 + 30 3S 0.00000 0.00000 -0.00351 -0.03798 0.53105 + 31 4S 0.00000 0.00000 0.00489 -0.11955 0.48992 + 32 5S 0.00000 0.00000 0.00006 -0.00145 0.01318 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.64719 + 32 5S 0.02452 0.00330 + 33 6PX 0.00000 0.00000 2.14708 + 34 6PY 0.00000 0.00000 0.00000 2.14708 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 2.07065 + 36 7PX 0.00000 0.00000 -0.12384 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.12384 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05806 + 39 8PX 0.00000 0.00000 -0.02273 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.02273 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00917 + 42 9PX 0.00000 0.00000 -0.00035 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00035 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00009 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.89663 + 37 7PY 0.00000 0.89663 + 38 7PZ 0.00000 0.00000 0.41723 + 39 8PX 0.39422 0.00000 0.00000 0.45354 + 40 8PY 0.00000 0.39422 0.00000 0.00000 0.45354 + 41 8PZ 0.00000 0.00000 0.14924 0.00000 0.00000 + 42 9PX 0.00771 0.00000 0.00000 0.01783 0.00000 + 43 9PY 0.00000 0.00771 0.00000 0.00000 0.01783 + 44 9PZ 0.00000 0.00000 -0.00219 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.14327 + 42 9PX 0.00000 0.00227 + 43 9PY 0.00000 0.00000 0.00227 + 44 9PZ -0.00380 0.00000 0.00000 0.00034 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00927 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00156 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00181 + 47 10D-1 0.00000 0.00181 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00110 + 51 11D+1 0.00044 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00044 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00031 + 52 11D-1 0.00000 0.00031 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00012 1.00006 1.00006 0.00000 + 2 2S 2.00831 1.00415 1.00415 0.00000 + 3 3S 0.96923 0.48462 0.48462 0.00000 + 4 4S 0.98398 0.49199 0.49199 0.00000 + 5 5S 0.02191 0.01095 0.01095 0.00000 + 6 6PX 2.00048 1.00024 1.00024 0.00000 + 7 6PY 2.00048 1.00024 1.00024 0.00000 + 8 6PZ 1.99882 0.99941 0.99941 0.00000 + 9 7PX 1.16546 0.58273 0.58273 0.00000 + 10 7PY 1.16546 0.58273 0.58273 0.00000 + 11 7PZ 0.62676 0.31338 0.31338 0.00000 + 12 8PX 0.80341 0.40170 0.40170 0.00000 + 13 8PY 0.80341 0.40170 0.40170 0.00000 + 14 8PZ 0.36861 0.18431 0.18431 0.00000 + 15 9PX 0.01535 0.00768 0.00768 0.00000 + 16 9PY 0.01535 0.00768 0.00768 0.00000 + 17 9PZ -0.00946 -0.00473 -0.00473 0.00000 + 18 10D 0 0.02782 0.01391 0.01391 0.00000 + 19 10D+1 0.00715 0.00357 0.00357 0.00000 + 20 10D-1 0.00715 0.00357 0.00357 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00390 0.00195 0.00195 0.00000 + 24 11D+1 0.00816 0.00408 0.00408 0.00000 + 25 11D-1 0.00816 0.00408 0.00408 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 2.00012 1.00006 1.00006 0.00000 + 29 2S 2.00831 1.00415 1.00415 0.00000 + 30 3S 0.96923 0.48462 0.48462 0.00000 + 31 4S 0.98398 0.49199 0.49199 0.00000 + 32 5S 0.02191 0.01095 0.01095 0.00000 + 33 6PX 2.00048 1.00024 1.00024 0.00000 + 34 6PY 2.00048 1.00024 1.00024 0.00000 + 35 6PZ 1.99882 0.99941 0.99941 0.00000 + 36 7PX 1.16546 0.58273 0.58273 0.00000 + 37 7PY 1.16546 0.58273 0.58273 0.00000 + 38 7PZ 0.62676 0.31338 0.31338 0.00000 + 39 8PX 0.80341 0.40170 0.40170 0.00000 + 40 8PY 0.80341 0.40170 0.40170 0.00000 + 41 8PZ 0.36861 0.18431 0.18431 0.00000 + 42 9PX 0.01535 0.00768 0.00768 0.00000 + 43 9PY 0.01535 0.00768 0.00768 0.00000 + 44 9PZ -0.00946 -0.00473 -0.00473 0.00000 + 45 10D 0 0.02782 0.01391 0.01391 0.00000 + 46 10D+1 0.00715 0.00357 0.00357 0.00000 + 47 10D-1 0.00715 0.00357 0.00357 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00390 0.00195 0.00195 0.00000 + 51 11D+1 0.00816 0.00408 0.00408 0.00000 + 52 11D-1 0.00816 0.00408 0.00408 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.975884 0.024116 + 2 Cl 0.024116 16.975884 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 178.1568 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.8046 YY= -25.8046 ZZ= -22.0060 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.2662 YY= -1.2662 ZZ= 2.5324 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -28.9372 YYYY= -28.9372 ZZZZ= -151.6533 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.6457 XXZZ= -35.5806 YYZZ= -35.5806 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.584109110850D+01 E-N=-2.339707896534D+03 KE= 9.189894129917D+02 + Symmetry AG KE= 3.694883073666D+02 + Symmetry B1G KE= 1.538774202171D-34 + Symmetry B2G KE= 4.633115711612D+01 + Symmetry B3G KE= 4.633115711612D+01 + Symmetry AU KE= 3.556245356876D-34 + Symmetry B1U KE= 3.656625235200D+02 + Symmetry B2U KE= 4.558813393643D+01 + Symmetry B3U KE= 4.558813393643D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -104.900406 137.134512 + 2 (SGU)--O -104.900405 137.135813 + 3 (SGG)--O -10.623721 21.784358 + 4 (SGU)--O -10.623629 21.779217 + 5 (SGG)--O -8.091900 20.615434 + 6 (SGU)--O -8.091695 20.623852 + 7 (PIU)--O -8.086659 20.654596 + 8 (PIU)--O -8.086659 20.654596 + 9 (PIG)--O -8.086649 20.656110 + 10 (PIG)--O -8.086649 20.656110 + 11 (SGG)--O -1.217195 2.808033 + 12 (SGU)--O -1.022230 3.292380 + 13 (SGG)--O -0.595788 2.401817 + 14 (PIU)--O -0.568054 2.139471 + 15 (PIU)--O -0.568054 2.139471 + 16 (PIG)--O -0.449132 2.509468 + 17 (PIG)--O -0.449132 2.509468 + 18 (SGU)--V 0.013129 1.984033 + 19 (SGU)--V 0.117548 0.996370 + 20 (SGG)--V 0.123250 0.349824 + 21 (PIU)--V 0.133021 0.268698 + 22 (PIU)--V 0.133021 0.268698 + 23 (SGG)--V 0.158226 0.346905 + 24 (PIG)--V 0.162102 0.286694 + 25 (PIG)--V 0.162102 0.286694 + 26 (SGU)--V 0.296690 0.592997 + 27 (DLTG)--V 0.396153 0.705101 + 28 (DLTG)--V 0.396153 0.705101 + 29 (PIU)--V 0.399652 0.907409 + 30 (PIU)--V 0.399652 0.907409 + 31 (SGG)--V 0.524223 1.041362 + 32 (DLTU)--V 0.532392 0.867592 + 33 (DLTU)--V 0.532392 0.867592 + 34 (PIG)--V 0.682815 1.360205 + 35 (PIG)--V 0.682815 1.360205 + 36 (SGU)--V 0.700903 2.063976 + 37 (PIU)--V 0.870818 3.403979 + 38 (PIU)--V 0.870818 3.403979 + 39 (SGU)--V 0.970781 3.152425 + 40 (PIG)--V 0.989404 3.023284 + 41 (PIG)--V 0.989404 3.023284 + 42 (SGG)--V 1.037747 3.597493 + 43 (SGG)--V 1.165111 4.311802 + 44 (SGG)--V 1.337687 2.427303 + 45 (DLTG)--V 1.344524 2.404616 + 46 (DLTG)--V 1.344524 2.404616 + 47 (PIU)--V 1.345720 2.326298 + 48 (PIU)--V 1.345720 2.326298 + 49 (DLTU)--V 1.393451 2.430355 + 50 (DLTU)--V 1.393451 2.430355 + 51 (PIG)--V 1.452513 2.559152 + 52 (PIG)--V 1.452513 2.559152 + 53 (SGU)--V 1.559846 2.964954 + 54 (SGU)--V 1.831214 4.162595 + Total kinetic energy from orbitals= 9.189894129917D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:32:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl2\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + \\G2\\0,1\Cl\Cl,1,2.01648224\\Version=ES64L-G09RevD.01\State=1-SGG\HF= + -918.9661096\MP2=-919.2734754\MP3=-919.2970582\PUHF=-918.9661096\PMP2- + 0=-919.2734754\MP4SDQ=-919.2974516\CCSD=-919.297202\CCSD(T)=-919.30713 + 25\RMSD=3.785e-09\PG=D*H [C*(Cl1.Cl1)]\\@ + + + THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY + CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE + Job cpu time: 0 days 0 hours 1 minutes 1.8 seconds. + File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:32:04 2019. diff --git a/G09/Small_core/Molecules/avdz/Cl2.xyz b/G09/Small_core/Molecules/avdz/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Small_core/Molecules/avdz/ClF.inp b/G09/Small_core/Molecules/avdz/ClF.inp new file mode 100644 index 0000000..7eb182e --- /dev/null +++ b/G09/Small_core/Molecules/avdz/ClF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Small_core/Molecules/avdz/ClF.out b/G09/Small_core/Molecules/avdz/ClF.out new file mode 100644 index 0000000..8cf954d --- /dev/null +++ b/G09/Small_core/Molecules/avdz/ClF.out @@ -0,0 +1,2249 @@ + Entering Gaussian System, Link 0=g09 + Input=ClF.inp + Output=ClF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7225.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7226. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:32:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + Cl 1 R1 + Variables: + R1 1.64275 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 35 + AtmWgt= 18.9984033 34.9688527 + NucSpn= 1 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 + NMagM= 2.6288670 0.8218740 + AtZNuc= 9.0000000 17.0000000 + Leave Link 101 at Fri Apr 5 15:32:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.642751 + --------------------------------------------------------------------- + Stoichiometry ClF + Framework group C*V[C*(FCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 -1.074106 + 2 17 0 0.000000 0.000000 0.568645 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 + Leave Link 202 at Fri Apr 5 15:32:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.029766717715 + 0.9863000000D-01 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.029766717715 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.029766717715 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.029766717715 + 0.8502000000D-01 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.029766717715 + 0.1640000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.029766717715 + 0.4640000000D+00 0.1000000000D+01 + Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.074582379967 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.074582379967 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.074582379967 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.074582379967 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.074582379967 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.074582379967 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.074582379967 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.074582379967 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.074582379967 + 0.1960000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 49.2856940974 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:32:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 1.45D-02 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Fri Apr 5 15:32:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:32:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -558.386819263427 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 15:32:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1701840. + IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585 + LenX= 33088585 LenY= 33085228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -558.828197274372 + DIIS: error= 2.91D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -558.828197274372 IErMin= 1 ErrMin= 2.91D-02 + ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-02 BMatP= 8.72D-02 + IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.544 Goal= None Shift= 0.000 + GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.82D-03 MaxDP=4.82D-02 OVMax= 4.67D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -558.857096313278 Delta-E= -0.028899038906 Rises=F Damp=F + DIIS: error= 6.36D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -558.857096313278 IErMin= 2 ErrMin= 6.36D-03 + ErrMax= 6.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-03 BMatP= 8.72D-02 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.36D-02 + Coeff-Com: 0.751D-01 0.925D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.704D-01 0.930D+00 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-2.89D-02 OVMax= 2.30D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -558.859427893064 Delta-E= -0.002331579787 Rises=F Damp=F + DIIS: error= 4.65D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -558.859427893064 IErMin= 3 ErrMin= 4.65D-03 + ErrMax= 4.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 3.91D-03 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.65D-02 + Coeff-Com: -0.133D-01 0.336D+00 0.678D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.127D-01 0.320D+00 0.693D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=4.18D-04 MaxDP=8.95D-03 DE=-2.33D-03 OVMax= 1.09D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -558.860242468314 Delta-E= -0.000814575250 Rises=F Damp=F + DIIS: error= 7.34D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -558.860242468314 IErMin= 4 ErrMin= 7.34D-04 + ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.23D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 + Coeff-Com: -0.757D-02-0.122D-01 0.107D+00 0.913D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.751D-02-0.122D-01 0.106D+00 0.913D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=8.41D-05 MaxDP=1.27D-03 DE=-8.15D-04 OVMax= 1.38D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -558.860271783851 Delta-E= -0.000029315537 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -558.860271783851 IErMin= 5 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.24D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: 0.143D-02-0.213D-01-0.433D-01-0.464D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.143D-02-0.213D-01-0.432D-01-0.463D-01 0.111D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=3.25D-05 MaxDP=5.14D-04 DE=-2.93D-05 OVMax= 6.78D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -558.860273897545 Delta-E= -0.000002113694 Rises=F Damp=F + DIIS: error= 3.45D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -558.860273897545 IErMin= 6 ErrMin= 3.45D-05 + ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01 + Coeff: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=1.68D-04 DE=-2.11D-06 OVMax= 2.80D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -558.860274166590 Delta-E= -0.000000269045 Rises=F Damp=F + DIIS: error= 1.48D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -558.860274166590 IErMin= 7 ErrMin= 1.48D-05 + ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 1.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00 + Coeff-Com: 0.127D+01 + Coeff: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00 + Coeff: 0.127D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=5.47D-05 DE=-2.69D-07 OVMax= 1.08D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -558.860274188302 Delta-E= -0.000000021712 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -558.860274188302 IErMin= 8 ErrMin= 2.18D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 6.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01 + Coeff-Com: -0.925D-01 0.114D+01 + Coeff: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01 + Coeff: -0.925D-01 0.114D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=6.35D-07 MaxDP=8.82D-06 DE=-2.17D-08 OVMax= 1.73D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -558.860274189064 Delta-E= -0.000000000762 Rises=F Damp=F + DIIS: error= 2.48D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -558.860274189064 IErMin= 9 ErrMin= 2.48D-07 + ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 3.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01 + Coeff-Com: -0.175D-02-0.217D+00 0.121D+01 + Coeff: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01 + Coeff: -0.175D-02-0.217D+00 0.121D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=7.24D-08 MaxDP=6.02D-07 DE=-7.62D-10 OVMax= 1.74D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -558.860274189073 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 3.33D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -558.860274189073 IErMin=10 ErrMin= 3.33D-08 + ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 3.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02 + Coeff-Com: 0.313D-02 0.190D-01-0.245D+00 0.122D+01 + Coeff: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02 + Coeff: 0.313D-02 0.190D-01-0.245D+00 0.122D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=9.90D-09 MaxDP=1.31D-07 DE=-8.41D-12 OVMax= 1.85D-07 + + SCF Done: E(ROHF) = -558.860274189 A.U. after 10 cycles + NFock= 10 Conv=0.99D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.586772559949D+02 PE=-1.430470254179D+03 EE= 2.636470298977D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:32:05 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.22D-06 + Largest core mixing into a valence orbital is 2.31D-06 + Largest valence mixing into a core orbital is 3.22D-06 + Largest core mixing into a valence orbital is 2.31D-06 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 + Singles contribution to E2= -0.1682957514D-14 + Leave Link 801 at Fri Apr 5 15:32:06 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 12 LenV= 33325120 + LASXX= 148632 LTotXX= 148632 LenRXX= 148632 + LTotAB= 170373 MaxLAS= 873180 LenRXY= 873180 + NonZer= 920220 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2987892 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 12 LenV= 33325120 + LASXX= 148632 LTotXX= 148632 LenRXX= 873180 + LTotAB= 97041 MaxLAS= 873180 LenRXY= 97041 + NonZer= 920220 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2936301 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1408469571D-01 E2= -0.4908631441D-01 + alpha-beta T2 = 0.7908430967D-01 E2= -0.2696409556D+00 + beta-beta T2 = 0.1408469571D-01 E2= -0.4908631441D-01 + ANorm= 0.1052261232D+01 + E2 = -0.3678135844D+00 EUMP2 = -0.55922808777348D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.55886027419D+03 E(PMP2)= -0.55922808777D+03 + Leave Link 804 at Fri Apr 5 15:32:07 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.16088605D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.8771322D-02 conv= 1.00D-05. + RLE energy= -0.3613518123 + E3= -0.95112825D-02 EROMP3= -0.55923759906D+03 + E4(SDQ)= -0.62822166D-02 ROMP4(SDQ)= -0.55924388127D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36123626 E(Corr)= -559.22151045 + NORM(A)= 0.10497521D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.5513979D-01 conv= 1.00D-05. + RLE energy= -0.3634608095 + DE(Corr)= -0.37024124 E(CORR)= -559.23051543 Delta=-9.00D-03 + NORM(A)= 0.10505965D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.5729220D-01 conv= 1.00D-05. + RLE energy= -0.3704554202 + DE(Corr)= -0.37260779 E(CORR)= -559.23288198 Delta=-2.37D-03 + NORM(A)= 0.10538514D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.5626360D-01 conv= 1.00D-05. + RLE energy= -0.3849988715 + DE(Corr)= -0.37525803 E(CORR)= -559.23553221 Delta=-2.65D-03 + NORM(A)= 0.10645989D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.2233227D-02 conv= 1.00D-05. + RLE energy= -0.3812126067 + DE(Corr)= -0.38384301 E(CORR)= -559.24411720 Delta=-8.58D-03 + NORM(A)= 0.10615333D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.1084208D-02 conv= 1.00D-05. + RLE energy= -0.3821140131 + DE(Corr)= -0.38156496 E(CORR)= -559.24183915 Delta= 2.28D-03 + NORM(A)= 0.10623573D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.8377342D-03 conv= 1.00D-05. + RLE energy= -0.3821082607 + DE(Corr)= -0.38211478 E(CORR)= -559.24238897 Delta=-5.50D-04 + NORM(A)= 0.10623666D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.3490263D-04 conv= 1.00D-05. + RLE energy= -0.3821097661 + DE(Corr)= -0.38211174 E(CORR)= -559.24238593 Delta= 3.04D-06 + NORM(A)= 0.10623658D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.2019942D-04 conv= 1.00D-05. + RLE energy= -0.3821095560 + DE(Corr)= -0.38210779 E(CORR)= -559.24238198 Delta= 3.95D-06 + NORM(A)= 0.10623669D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.0484145D-04 conv= 1.00D-05. + RLE energy= -0.3821095228 + DE(Corr)= -0.38210953 E(CORR)= -559.24238372 Delta=-1.74D-06 + NORM(A)= 0.10623669D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.5691932D-05 conv= 1.00D-05. + RLE energy= -0.3821096808 + DE(Corr)= -0.38210940 E(CORR)= -559.24238359 Delta= 1.30D-07 + NORM(A)= 0.10623670D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.3357311D-05 conv= 1.00D-05. + RLE energy= -0.3821096458 + DE(Corr)= -0.38210963 E(CORR)= -559.24238382 Delta=-2.28D-07 + NORM(A)= 0.10623671D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 6.0908188D-06 conv= 1.00D-05. + RLE energy= -0.3821096899 + DE(Corr)= -0.38210967 E(CORR)= -559.24238386 Delta=-4.55D-08 + NORM(A)= 0.10623671D+01 + CI/CC converged in 13 iterations to DelEn=-4.55D-08 Conv= 1.00D-07 ErrA1= 6.09D-06 Conv= 1.00D-05 + Largest amplitude= 6.84D-02 + Time for triples= 42.31 seconds. + T4(CCSD)= -0.11707733D-01 + T5(CCSD)= 0.93076459D-03 + CCSD(T)= -0.55925316083D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:34:14 2019, MaxMem= 33554432 cpu: 52.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382 + Alpha occ. eigenvalues -- -8.12382 -1.64302 -1.11068 -0.72446 -0.72446 + Alpha occ. eigenvalues -- -0.69811 -0.49695 -0.49695 + Alpha virt. eigenvalues -- 0.03317 0.12324 0.12885 0.12885 0.15614 + Alpha virt. eigenvalues -- 0.25901 0.28563 0.28563 0.44258 0.44258 + Alpha virt. eigenvalues -- 0.46407 0.52322 0.52322 0.65555 0.86945 + Alpha virt. eigenvalues -- 0.86945 0.91464 1.23571 1.30542 1.30542 + Alpha virt. eigenvalues -- 1.32318 1.32318 1.37090 1.37149 1.37149 + Alpha virt. eigenvalues -- 1.55798 1.55798 1.68083 1.75411 1.75411 + Alpha virt. eigenvalues -- 2.16653 2.98740 4.82985 4.82985 4.93815 + Alpha virt. eigenvalues -- 4.93815 5.02124 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382 + 1 1 F 1S 0.00000 0.99716 -0.00002 0.00011 0.00000 + 2 2S 0.00000 0.01518 0.00037 -0.00017 0.00000 + 3 3S 0.00006 -0.00510 0.00079 -0.00033 0.00000 + 4 4S 0.00024 0.00042 0.00424 -0.00027 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00006 + 7 5PZ 0.00000 0.00106 0.00032 -0.00041 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 10 6PZ 0.00005 -0.00177 0.00032 -0.00010 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 13 7PZ 0.00012 -0.00002 0.00229 -0.00001 0.00000 + 14 8D 0 0.00000 -0.00008 0.00005 -0.00027 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00003 -0.00057 -0.00099 0.00027 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00008 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 1.00144 -0.00001 -0.27915 -0.00217 0.00000 + 25 2S -0.00496 -0.00026 1.03738 0.00789 0.00000 + 26 3S 0.00095 -0.00045 0.03745 -0.00115 0.00000 + 27 4S -0.00083 0.00192 -0.01659 0.00072 0.00000 + 28 5S 0.00003 -0.00013 0.00060 0.00012 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00000 1.00002 + 31 6PZ -0.00006 0.00011 -0.00715 0.99878 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.00058 + 34 7PZ -0.00002 -0.00049 -0.00196 0.00348 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00213 + 37 8PZ 0.00017 -0.00161 0.00342 0.00003 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00068 + 40 9PZ 0.00003 0.00032 0.00049 -0.00017 0.00000 + 41 10D 0 0.00003 0.00044 0.00108 -0.00076 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00048 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00009 0.00078 -0.00186 0.00052 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00027 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.12382 -1.64302 -1.11068 -0.72446 -0.72446 + 1 1 F 1S 0.00000 -0.22176 0.06681 0.00000 0.00000 + 2 2S 0.00000 0.46917 -0.15846 0.00000 0.00000 + 3 3S 0.00000 0.54763 -0.18296 0.00000 0.00000 + 4 4S 0.00000 0.06260 -0.00954 0.00000 0.00000 + 5 5PX 0.00006 0.00000 0.00000 0.62590 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.62590 + 7 5PZ 0.00000 0.04632 0.16555 0.00000 0.00000 + 8 6PX -0.00003 0.00000 0.00000 0.41846 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.41846 + 10 6PZ 0.00000 0.07120 0.10446 0.00000 0.00000 + 11 7PX 0.00003 0.00000 0.00000 0.03964 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.03964 + 13 7PZ 0.00000 0.00704 -0.00001 0.00000 0.00000 + 14 8D 0 0.00000 0.00434 0.00738 0.00000 0.00000 + 15 8D+1 0.00001 0.00000 0.00000 0.00749 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00749 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.02012 0.01512 0.00000 0.00000 + 20 9D+1 0.00008 0.00000 0.00000 0.02771 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.02771 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.01861 0.08021 0.00000 0.00000 + 25 2S 0.00000 -0.05901 -0.27980 0.00000 0.00000 + 26 3S 0.00000 0.11782 0.50192 0.00000 0.00000 + 27 4S 0.00000 0.03456 0.48198 0.00000 0.00000 + 28 5S 0.00000 -0.02954 0.00027 0.00000 0.00000 + 29 6PX 1.00002 0.00000 0.00000 -0.08650 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00000 -0.08650 + 31 6PZ 0.00000 0.03911 -0.00069 0.00000 0.00000 + 32 7PX -0.00058 0.00000 0.00000 0.20790 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.20790 + 34 7PZ 0.00000 -0.07383 0.00623 0.00000 0.00000 + 35 8PX 0.00213 0.00000 0.00000 0.10731 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.10731 + 37 8PZ 0.00000 0.02991 0.02707 0.00000 0.00000 + 38 9PX -0.00068 0.00000 0.00000 -0.00415 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00415 + 40 9PZ 0.00000 0.00676 0.00199 0.00000 0.00000 + 41 10D 0 0.00000 0.02470 0.00398 0.00000 0.00000 + 42 10D+1 -0.00048 0.00000 0.00000 -0.03130 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03130 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.02319 -0.01614 0.00000 0.00000 + 47 11D+1 0.00027 0.00000 0.00000 0.00181 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00181 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.69811 -0.49695 -0.49695 0.03317 0.12324 + 1 1 F 1S 0.02713 0.00000 0.00000 -0.04403 0.01796 + 2 2S -0.08499 0.00000 0.00000 0.10806 -0.03807 + 3 3S -0.05417 0.00000 0.00000 0.19861 -0.11622 + 4 4S 0.04090 0.00000 0.00000 0.71926 -1.39806 + 5 5PX 0.00000 0.00000 -0.26046 0.00000 0.00000 + 6 5PY 0.00000 -0.26046 0.00000 0.00000 0.00000 + 7 5PZ 0.49172 0.00000 0.00000 0.29243 0.05050 + 8 6PX 0.00000 0.00000 -0.18880 0.00000 0.00000 + 9 6PY 0.00000 -0.18880 0.00000 0.00000 0.00000 + 10 6PZ 0.38465 0.00000 0.00000 0.28983 -0.04442 + 11 7PX 0.00000 0.00000 -0.04691 0.00000 0.00000 + 12 7PY 0.00000 -0.04691 0.00000 0.00000 0.00000 + 13 7PZ 0.03495 0.00000 0.00000 0.28661 -0.84124 + 14 8D 0 0.01136 0.00000 0.00000 -0.00225 0.00309 + 15 8D+1 0.00000 0.00000 0.00214 0.00000 0.00000 + 16 8D-1 0.00000 0.00214 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.03906 0.00000 0.00000 0.00475 -0.03661 + 20 9D+1 0.00000 0.00000 0.00262 0.00000 0.00000 + 21 9D-1 0.00000 0.00262 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S -0.02194 0.00000 0.00000 -0.01665 -0.01864 + 25 2S 0.08557 0.00000 0.00000 0.06845 0.08304 + 26 3S -0.13221 0.00000 0.00000 -0.09923 -0.10141 + 27 4S -0.26296 0.00000 0.00000 -0.32065 -0.57725 + 28 5S -0.07388 0.00000 0.00000 -0.47449 2.57195 + 29 6PX 0.00000 0.00000 -0.26200 0.00000 0.00000 + 30 6PY 0.00000 -0.26200 0.00000 0.00000 0.00000 + 31 6PZ 0.16111 0.00000 0.00000 -0.15854 0.02389 + 32 7PX 0.00000 0.00000 0.65465 0.00000 0.00000 + 33 7PY 0.00000 0.65465 0.00000 0.00000 0.00000 + 34 7PZ -0.36837 0.00000 0.00000 0.39001 -0.02217 + 35 8PX 0.00000 0.00000 0.45223 0.00000 0.00000 + 36 8PY 0.00000 0.45223 0.00000 0.00000 0.00000 + 37 8PZ -0.12219 0.00000 0.00000 0.49667 -0.62412 + 38 9PX 0.00000 0.00000 0.03309 0.00000 0.00000 + 39 9PY 0.00000 0.03309 0.00000 0.00000 0.00000 + 40 9PZ 0.01745 0.00000 0.00000 0.76208 -0.20000 + 41 10D 0 0.06315 0.00000 0.00000 0.07991 -0.01859 + 42 10D+1 0.00000 0.00000 0.01117 0.00000 0.00000 + 43 10D-1 0.00000 0.01117 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.02037 0.00000 0.00000 0.04056 0.15066 + 47 11D+1 0.00000 0.00000 0.01583 0.00000 0.00000 + 48 11D-1 0.00000 0.01583 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.12885 0.12885 0.15614 0.25901 0.28563 + 1 1 F 1S 0.00000 0.00000 0.02137 -0.02130 0.00000 + 2 2S 0.00000 0.00000 -0.02363 0.03064 0.00000 + 3 3S 0.00000 0.00000 -0.21755 0.17010 0.00000 + 4 4S 0.00000 0.00000 1.51391 0.26120 0.00000 + 5 5PX -0.01787 0.00000 0.00000 0.00000 -0.17470 + 6 5PY 0.00000 -0.01787 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.25978 -0.06810 0.00000 + 8 6PX 0.00686 0.00000 0.00000 0.00000 -0.34612 + 9 6PY 0.00000 0.00686 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.17856 -0.11102 0.00000 + 11 7PX -0.23598 0.00000 0.00000 0.00000 1.54872 + 12 7PY 0.00000 -0.23598 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.37053 1.61347 0.00000 + 14 8D 0 0.00000 0.00000 -0.00083 -0.01706 0.00000 + 15 8D+1 -0.00220 0.00000 0.00000 0.00000 -0.00836 + 16 8D-1 0.00000 -0.00220 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.03654 0.04602 0.00000 + 20 9D+1 -0.00253 0.00000 0.00000 0.00000 0.02147 + 21 9D-1 0.00000 -0.00253 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.01120 -0.00819 0.00000 + 25 2S 0.00000 0.00000 -0.01051 0.10330 0.00000 + 26 3S 0.00000 0.00000 0.11921 0.05099 0.00000 + 27 4S 0.00000 0.00000 -0.08582 -1.12272 0.00000 + 28 5S 0.00000 0.00000 -1.03718 -0.02769 0.00000 + 29 6PX 0.06213 0.00000 0.00000 0.00000 0.00059 + 30 6PY 0.00000 0.06213 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.14767 -0.01731 0.00000 + 32 7PX -0.13589 0.00000 0.00000 0.00000 0.01433 + 33 7PY 0.00000 -0.13589 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.36831 0.03245 0.00000 + 35 8PX -0.43842 0.00000 0.00000 0.00000 -0.20260 + 36 8PY 0.00000 -0.43842 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.32749 0.44558 0.00000 + 38 9PX 1.33499 0.00000 0.00000 0.00000 -0.67774 + 39 9PY 0.00000 1.33499 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 1.53003 -0.48797 0.00000 + 41 10D 0 0.00000 0.00000 -0.04152 -0.06660 0.00000 + 42 10D+1 0.01832 0.00000 0.00000 0.00000 -0.04734 + 43 10D-1 0.00000 0.01832 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.23128 -0.09456 0.00000 + 47 11D+1 -0.01234 0.00000 0.00000 0.00000 0.06231 + 48 11D-1 0.00000 -0.01234 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.28563 0.44258 0.44258 0.46407 0.52322 + 1 1 F 1S 0.00000 0.00000 0.00000 0.06562 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.07135 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.90065 0.00000 + 4 4S 0.00000 0.00000 0.00000 5.26644 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.17470 0.00000 0.00000 0.00000 0.11319 + 7 5PZ 0.00000 0.00000 0.00000 0.09053 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY -0.34612 0.00000 0.00000 0.00000 0.17731 + 10 6PZ 0.00000 0.00000 0.00000 0.43586 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 1.54872 0.00000 0.00000 0.00000 0.60596 + 13 7PZ 0.00000 0.00000 0.00000 1.69159 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 -0.02291 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.00836 0.00000 0.00000 0.00000 -0.02117 + 17 8D+2 0.00000 0.00000 0.00401 0.00000 0.00000 + 18 8D-2 0.00000 0.00401 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.08183 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.02147 0.00000 0.00000 0.00000 0.00735 + 22 9D+2 0.00000 0.00000 0.02853 0.00000 0.00000 + 23 9D-2 0.00000 0.02853 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 -0.00777 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.09959 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.04457 0.00000 + 27 4S 0.00000 0.00000 0.00000 -1.06409 0.00000 + 28 5S 0.00000 0.00000 0.00000 -3.19754 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00059 0.00000 0.00000 0.00000 0.02461 + 31 6PZ 0.00000 0.00000 0.00000 -0.05120 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.01433 0.00000 0.00000 0.00000 -0.08227 + 34 7PZ 0.00000 0.00000 0.00000 0.10823 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY -0.20260 0.00000 0.00000 0.00000 -0.01808 + 37 8PZ 0.00000 0.00000 0.00000 1.41960 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY -0.67774 0.00000 0.00000 0.00000 -0.41456 + 40 9PZ 0.00000 0.00000 0.00000 1.12733 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 -0.00686 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.04734 0.00000 0.00000 0.00000 0.17753 + 44 10D+2 0.00000 0.00000 0.14332 0.00000 0.00000 + 45 10D-2 0.00000 0.14332 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.33412 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.06231 0.00000 0.00000 0.00000 1.05623 + 49 11D+2 0.00000 0.00000 0.90227 0.00000 0.00000 + 50 11D-2 0.00000 0.90227 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.52322 0.65555 0.86945 0.86945 0.91464 + 1 1 F 1S 0.00000 0.04572 0.00000 0.00000 -0.01868 + 2 2S 0.00000 -0.05265 0.00000 0.00000 -0.08467 + 3 3S 0.00000 -0.70243 0.00000 0.00000 0.69113 + 4 4S 0.00000 -1.05688 0.00000 0.00000 2.50569 + 5 5PX 0.11319 0.00000 0.00000 -0.05309 0.00000 + 6 5PY 0.00000 0.00000 -0.05309 0.00000 0.00000 + 7 5PZ 0.00000 -0.23102 0.00000 0.00000 -0.02314 + 8 6PX 0.17731 0.00000 0.00000 -0.11980 0.00000 + 9 6PY 0.00000 0.00000 -0.11980 0.00000 0.00000 + 10 6PZ 0.00000 -0.60891 0.00000 0.00000 0.67666 + 11 7PX 0.60596 0.00000 0.00000 -0.10995 0.00000 + 12 7PY 0.00000 0.00000 -0.10995 0.00000 0.00000 + 13 7PZ 0.00000 0.29996 0.00000 0.00000 0.87586 + 14 8D 0 0.00000 0.00421 0.00000 0.00000 -0.00583 + 15 8D+1 -0.02117 0.00000 0.00000 0.01181 0.00000 + 16 8D-1 0.00000 0.00000 0.01181 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.02376 0.00000 0.00000 0.27702 + 20 9D+1 0.00735 0.00000 0.00000 -0.05476 0.00000 + 21 9D-1 0.00000 0.00000 -0.05476 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.01678 0.00000 0.00000 -0.04477 + 25 2S 0.00000 -0.02738 0.00000 0.00000 0.00390 + 26 3S 0.00000 0.16882 0.00000 0.00000 -0.56838 + 27 4S 0.00000 -0.15466 0.00000 0.00000 -0.00152 + 28 5S 0.00000 0.97554 0.00000 0.00000 -2.11874 + 29 6PX 0.02461 0.00000 0.00000 0.29706 0.00000 + 30 6PY 0.00000 0.00000 0.29706 0.00000 0.00000 + 31 6PZ 0.00000 0.14128 0.00000 0.00000 0.23704 + 32 7PX -0.08227 0.00000 0.00000 -1.26426 0.00000 + 33 7PY 0.00000 0.00000 -1.26426 0.00000 0.00000 + 34 7PZ 0.00000 -0.45148 0.00000 0.00000 -1.07316 + 35 8PX -0.01808 0.00000 0.00000 1.65405 0.00000 + 36 8PY 0.00000 0.00000 1.65405 0.00000 0.00000 + 37 8PZ 0.00000 -0.35508 0.00000 0.00000 2.81371 + 38 9PX -0.41456 0.00000 0.00000 -0.55581 0.00000 + 39 9PY 0.00000 0.00000 -0.55581 0.00000 0.00000 + 40 9PZ 0.00000 -0.64080 0.00000 0.00000 -0.01365 + 41 10D 0 0.00000 0.08867 0.00000 0.00000 -0.07522 + 42 10D+1 0.17753 0.00000 0.00000 -0.02210 0.00000 + 43 10D-1 0.00000 0.00000 -0.02210 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 1.37089 0.00000 0.00000 -0.84679 + 47 11D+1 1.05623 0.00000 0.00000 -0.14466 0.00000 + 48 11D-1 0.00000 0.00000 -0.14466 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.23571 1.30542 1.30542 1.32318 1.32318 + 1 1 F 1S 0.01441 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.06391 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.63240 0.00000 0.00000 0.00000 0.00000 + 4 4S -2.96812 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.06821 0.00000 0.00000 + 6 5PY 0.00000 -0.06821 0.00000 0.00000 0.00000 + 7 5PZ -0.13112 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.26510 0.00000 0.00000 + 9 6PY 0.00000 0.26510 0.00000 0.00000 0.00000 + 10 6PZ -0.58203 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.51283 0.00000 0.00000 + 12 7PY 0.00000 0.51283 0.00000 0.00000 0.00000 + 13 7PZ -1.29504 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.00712 0.00000 0.00000 + 16 8D-1 0.00000 -0.00712 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.01298 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01298 + 19 9D 0 -0.57976 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.56876 0.00000 0.00000 + 21 9D-1 0.00000 0.56876 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.61078 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.61078 + 24 2 Cl 1S -0.09434 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.44814 0.00000 0.00000 0.00000 0.00000 + 26 3S -1.83087 0.00000 0.00000 0.00000 0.00000 + 27 4S 3.69091 0.00000 0.00000 0.00000 0.00000 + 28 5S 1.14758 0.00000 0.00000 0.00000 0.00000 + 29 6PX 0.00000 0.00000 0.00767 0.00000 0.00000 + 30 6PY 0.00000 0.00767 0.00000 0.00000 0.00000 + 31 6PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00935 0.00000 0.00000 + 33 7PY 0.00000 0.00935 0.00000 0.00000 0.00000 + 34 7PZ 0.08185 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 -0.34549 0.00000 0.00000 + 36 8PY 0.00000 -0.34549 0.00000 0.00000 0.00000 + 37 8PZ -1.91310 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 -0.21781 0.00000 0.00000 + 39 9PY 0.00000 -0.21781 0.00000 0.00000 0.00000 + 40 9PZ -0.40779 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.51043 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 -1.05966 0.00000 0.00000 + 43 10D-1 0.00000 -1.05966 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.96298 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.96298 + 46 11D 0 1.22727 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 1.25019 0.00000 0.00000 + 48 11D-1 0.00000 1.25019 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 -0.52837 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 -0.52837 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.37090 1.37149 1.37149 1.55798 1.55798 + 1 1 F 1S 0.03952 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.13077 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.16054 0.00000 0.00000 0.00000 0.00000 + 4 4S -1.34874 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.47148 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.47148 + 7 5PZ -0.16241 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.63724 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.63724 + 10 6PZ -0.55635 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.46307 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.46307 + 13 7PZ -0.71083 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.03548 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.01198 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01198 + 17 8D+2 0.00000 -0.01925 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.01925 0.00000 0.00000 + 19 9D 0 -0.04081 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.89186 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.89186 + 22 9D+2 0.00000 0.83191 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.83191 0.00000 0.00000 + 24 2 Cl 1S -0.08278 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.34712 0.00000 0.00000 0.00000 0.00000 + 26 3S -1.54996 0.00000 0.00000 0.00000 0.00000 + 27 4S 2.78042 0.00000 0.00000 0.00000 0.00000 + 28 5S 0.18306 0.00000 0.00000 0.00000 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.01987 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.01987 + 31 6PZ -0.06298 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.05727 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.05727 + 34 7PZ 0.34085 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.20964 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.20964 + 37 8PZ -1.37905 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.11058 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.11058 + 40 9PZ 0.10136 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.98172 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.54251 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.54251 + 44 10D+2 0.00000 0.77466 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.77466 0.00000 0.00000 + 46 11D 0 -0.21524 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 -0.08777 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.08777 + 49 11D+2 0.00000 -0.71168 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 -0.71168 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.68083 1.75411 1.75411 2.16653 2.98740 + 1 1 F 1S -0.01206 0.00000 0.00000 -0.03870 -0.00352 + 2 2S 0.00104 0.00000 0.00000 0.92901 -1.77381 + 3 3S 0.60524 0.00000 0.00000 -1.32363 2.97687 + 4 4S 1.54720 0.00000 0.00000 2.89361 0.77607 + 5 5PX 0.00000 -0.81976 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.81976 0.00000 0.00000 + 7 5PZ -0.58761 0.00000 0.00000 -0.65784 -0.51508 + 8 6PX 0.00000 1.26476 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 1.26476 0.00000 0.00000 + 10 6PZ 1.20096 0.00000 0.00000 1.53298 1.89665 + 11 7PX 0.00000 -0.37661 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.37661 0.00000 0.00000 + 13 7PZ 0.01096 0.00000 0.00000 0.66215 0.30449 + 14 8D 0 0.02464 0.00000 0.00000 -0.01064 0.02533 + 15 8D+1 0.00000 -0.00962 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.00962 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.76318 0.00000 0.00000 0.90811 0.76940 + 20 9D+1 0.00000 0.58570 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.58570 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.04457 0.00000 0.00000 -0.00839 0.01225 + 25 2S 0.20047 0.00000 0.00000 0.10594 0.29607 + 26 3S 0.86240 0.00000 0.00000 0.01563 0.54992 + 27 4S -1.26177 0.00000 0.00000 -1.32586 -2.28558 + 28 5S -0.90066 0.00000 0.00000 -1.28489 -0.29348 + 29 6PX 0.00000 0.01255 0.00000 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.01255 0.00000 0.00000 + 31 6PZ 0.09589 0.00000 0.00000 -0.11169 -0.13777 + 32 7PX 0.00000 -0.00249 0.00000 0.00000 0.00000 + 33 7PY 0.00000 0.00000 -0.00249 0.00000 0.00000 + 34 7PZ -0.55233 0.00000 0.00000 0.60189 0.60408 + 35 8PX 0.00000 -0.37575 0.00000 0.00000 0.00000 + 36 8PY 0.00000 0.00000 -0.37575 0.00000 0.00000 + 37 8PZ 1.51211 0.00000 0.00000 0.85955 1.62504 + 38 9PX 0.00000 0.21215 0.00000 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.21215 0.00000 0.00000 + 40 9PZ 0.31565 0.00000 0.00000 0.48339 -0.09716 + 41 10D 0 0.58873 0.00000 0.00000 -0.48963 -0.69203 + 42 10D+1 0.00000 0.45535 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.45535 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -1.10645 0.00000 0.00000 -0.04327 -0.58704 + 47 11D+1 0.00000 0.15292 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.15292 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 4.82985 4.82985 4.93815 4.93815 5.02124 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00584 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.15413 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.23188 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.06608 + 5 5PX 0.00000 0.00000 0.00000 0.02249 0.00000 + 6 5PY 0.00000 0.00000 0.02249 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.13244 + 8 6PX 0.00000 0.00000 0.00000 -0.10601 0.00000 + 9 6PY 0.00000 0.00000 -0.10601 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.57205 + 11 7PX 0.00000 0.00000 0.00000 -0.15691 0.00000 + 12 7PY 0.00000 0.00000 -0.15691 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46794 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 1.22918 + 15 8D+1 0.00000 0.00000 0.00000 1.20280 0.00000 + 16 8D-1 0.00000 0.00000 1.20280 0.00000 0.00000 + 17 8D+2 0.00000 1.17357 0.00000 0.00000 0.00000 + 18 8D-2 1.17357 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.98702 + 20 9D+1 0.00000 0.00000 0.00000 -0.76535 0.00000 + 21 9D-1 0.00000 0.00000 -0.76535 0.00000 0.00000 + 22 9D+2 0.00000 -0.60545 0.00000 0.00000 0.00000 + 23 9D-2 -0.60545 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00126 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.05958 + 26 3S 0.00000 0.00000 0.00000 0.00000 -0.03848 + 27 4S 0.00000 0.00000 0.00000 0.00000 0.89177 + 28 5S 0.00000 0.00000 0.00000 0.00000 0.47858 + 29 6PX 0.00000 0.00000 0.00000 -0.00741 0.00000 + 30 6PY 0.00000 0.00000 -0.00741 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.03727 + 32 7PX 0.00000 0.00000 0.00000 0.02218 0.00000 + 33 7PY 0.00000 0.00000 0.02218 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 -0.31362 + 35 8PX 0.00000 0.00000 0.00000 0.20954 0.00000 + 36 8PY 0.00000 0.00000 0.20954 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 -0.55702 + 38 9PX 0.00000 0.00000 0.00000 0.02919 0.00000 + 39 9PY 0.00000 0.00000 0.02919 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 -0.09665 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.16497 + 42 10D+1 0.00000 0.00000 0.00000 -0.05557 0.00000 + 43 10D-1 0.00000 0.00000 -0.05557 0.00000 0.00000 + 44 10D+2 0.00000 -0.01427 0.00000 0.00000 0.00000 + 45 10D-2 -0.01427 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.12455 + 47 11D+1 0.00000 0.00000 0.00000 -0.20682 0.00000 + 48 11D-1 0.00000 0.00000 -0.20682 0.00000 0.00000 + 49 11D+2 0.00000 0.08127 0.00000 0.00000 0.00000 + 50 11D-2 0.08127 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04870 + 2 2S -0.10179 0.25268 + 3 3S -0.14023 0.29045 0.33634 + 4 4S -0.01299 0.02741 0.03381 0.00570 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.45959 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.01518 -0.04628 -0.03156 0.02143 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.31109 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00015 -0.01587 -0.00095 0.01919 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03703 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00063 0.00034 0.00197 0.00188 0.00000 + 14 8D 0 -0.00024 -0.00010 0.00041 0.00067 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00413 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00296 0.00371 0.00614 0.00271 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01666 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00063 -0.00222 -0.00345 -0.00144 0.00000 + 25 2S -0.00357 0.00975 0.01506 0.00687 0.00000 + 26 3S 0.00337 -0.01301 -0.02012 -0.00266 0.00000 + 27 4S 0.01932 -0.03778 -0.05503 -0.01326 0.00000 + 28 5S 0.00444 -0.00762 -0.01222 -0.00487 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.01416 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.00413 0.00460 0.01248 0.00874 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.04039 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00631 -0.00432 -0.02162 -0.01976 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.05063 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ -0.00975 0.02011 0.01806 -0.00337 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.01121 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ -0.00058 0.00138 0.00239 0.00112 0.00000 + 41 10D 0 -0.00305 0.00560 0.00937 0.00410 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02250 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00429 -0.00658 -0.00865 -0.00214 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00299 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.45959 + 7 5PZ 0.00000 0.27134 + 8 6PX 0.00000 0.00000 0.21075 + 9 6PY 0.31109 0.00000 0.00000 0.21075 + 10 6PZ 0.00000 0.20973 0.00000 0.00000 0.16394 + 11 7PX 0.00000 0.00000 0.02544 0.00000 0.00000 + 12 7PY 0.03703 0.00000 0.00000 0.02544 0.00000 + 13 7PZ 0.00000 0.01751 0.00000 0.00000 0.01394 + 14 8D 0 0.00000 0.00701 0.00000 0.00000 0.00545 + 15 8D+1 0.00000 0.00000 0.00273 0.00000 0.00000 + 16 8D-1 0.00413 0.00000 0.00000 0.00273 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.02264 0.00000 0.00000 0.01804 + 20 9D+1 0.00000 0.00000 0.01110 0.00000 0.00000 + 21 9D-1 0.01666 0.00000 0.00000 0.01110 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00327 0.00000 0.00000 0.00123 + 25 2S 0.00000 -0.00665 0.00000 0.00000 -0.00018 + 26 3S 0.00000 0.02355 0.00000 0.00000 0.00998 + 27 4S 0.00000 -0.04791 0.00000 0.00000 -0.04834 + 28 5S 0.00000 -0.03765 0.00000 0.00000 -0.03049 + 29 6PX 0.00000 0.00000 0.01324 0.00000 0.00000 + 30 6PY 0.01416 0.00000 0.00000 0.01324 0.00000 + 31 6PZ 0.00000 0.08051 0.00000 0.00000 0.06458 + 32 7PX 0.00000 0.00000 -0.03660 0.00000 0.00000 + 33 7PY -0.04039 0.00000 0.00000 -0.03660 0.00000 + 34 7PZ 0.00000 -0.18352 0.00000 0.00000 -0.14630 + 35 8PX 0.00000 0.00000 -0.04048 0.00000 0.00000 + 36 8PY -0.05063 0.00000 0.00000 -0.04048 0.00000 + 37 8PZ 0.00000 -0.05421 0.00000 0.00000 -0.04204 + 38 9PX 0.00000 0.00000 -0.00798 0.00000 0.00000 + 39 9PY -0.01121 0.00000 0.00000 -0.00798 0.00000 + 40 9PZ 0.00000 0.00922 0.00000 0.00000 0.00740 + 41 10D 0 0.00000 0.03286 0.00000 0.00000 0.02646 + 42 10D+1 0.00000 0.00000 -0.01521 0.00000 0.00000 + 43 10D-1 -0.02250 0.00000 0.00000 -0.01521 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.01376 0.00000 0.00000 -0.01117 + 47 11D+1 0.00000 0.00000 -0.00223 0.00000 0.00000 + 48 11D-1 -0.00299 0.00000 0.00000 -0.00223 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00377 + 12 7PY 0.00000 0.00377 + 13 7PZ 0.00000 0.00000 0.00128 + 14 8D 0 0.00000 0.00000 0.00043 0.00020 + 15 8D+1 0.00020 0.00000 0.00000 0.00000 0.00006 + 16 8D-1 0.00000 0.00020 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00150 0.00064 0.00000 + 20 9D+1 0.00098 0.00000 0.00000 0.00000 0.00021 + 21 9D-1 0.00000 0.00098 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 -0.00115 0.00042 0.00000 + 25 2S 0.00000 0.00000 0.00496 -0.00130 0.00000 + 26 3S 0.00000 0.00000 -0.00371 0.00271 0.00000 + 27 4S 0.00000 0.00000 -0.00899 0.00072 0.00000 + 28 5S 0.00000 0.00000 -0.00279 -0.00097 0.00000 + 29 6PX 0.00889 0.00000 0.00000 0.00000 -0.00120 + 30 6PY 0.00000 0.00889 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00588 0.00173 0.00000 + 32 7PX -0.02247 0.00000 0.00000 0.00000 0.00296 + 33 7PY 0.00000 -0.02247 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.01340 -0.00446 0.00000 + 35 8PX -0.01696 0.00000 0.00000 0.00000 0.00177 + 36 8PY 0.00000 -0.01696 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00405 -0.00106 0.00000 + 38 9PX -0.00172 0.00000 0.00000 0.00000 0.00004 + 39 9PY 0.00000 -0.00172 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00066 0.00024 0.00000 + 41 10D 0 0.00000 0.00000 0.00238 0.00085 0.00000 + 42 10D+1 -0.00176 0.00000 0.00000 0.00000 -0.00021 + 43 10D-1 0.00000 -0.00176 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.00088 -0.00045 0.00000 + 47 11D+1 -0.00067 0.00000 0.00000 0.00000 0.00005 + 48 11D-1 0.00000 -0.00067 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00006 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00216 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00077 + 21 9D-1 0.00021 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 0.00097 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00310 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00476 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00227 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00348 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00300 + 30 6PY -0.00120 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00735 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00748 + 33 7PY 0.00296 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.01578 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00416 + 36 8PY 0.00177 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00376 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 39 9PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00085 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00302 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00084 + 43 10D-1 -0.00021 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00150 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00009 + 48 11D-1 0.00005 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00077 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 1.08807 + 25 2S 0.00000 0.00000 0.00000 -0.31998 1.16533 + 26 3S 0.00000 0.00000 0.00000 0.03586 -0.11987 + 27 4S 0.00000 0.00000 0.00000 0.04888 -0.17661 + 28 5S 0.00000 0.00000 0.00000 0.00095 -0.00403 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00300 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00310 0.01214 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00748 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00772 -0.03091 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00416 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00462 -0.01625 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 -0.00021 0.00105 + 41 10D 0 0.00000 0.00000 0.00000 -0.00088 0.00395 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00084 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00085 0.00222 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.28469 + 27 4S 0.28013 0.30293 + 28 5S 0.00644 0.01852 0.00633 + 29 6PX 0.00000 0.00000 0.00000 1.07616 + 30 6PY 0.00000 0.00000 0.00000 0.00000 1.07616 + 31 6PZ -0.01845 -0.04051 -0.01294 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.19008 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.19008 + 34 7PZ 0.04305 0.09735 0.02940 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.12564 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.12564 + 37 8PZ 0.03339 0.04615 0.00815 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00899 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00899 + 40 9PZ -0.00049 -0.00340 -0.00149 0.00000 0.00000 + 41 10D 0 -0.00340 -0.01385 -0.00539 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 -0.00070 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00070 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00821 -0.00319 0.00218 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 -0.00403 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00403 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 1.02511 + 32 7PX 0.00000 0.47179 + 33 7PY 0.00000 0.00000 0.47179 + 34 7PZ -0.05876 0.00000 0.00000 0.14120 + 35 8PX 0.00000 0.31836 0.00000 0.00000 0.21603 + 36 8PY 0.00000 0.00000 0.31836 0.00000 0.00000 + 37 8PZ -0.01853 0.00000 0.00000 0.04296 0.00000 + 38 9PX 0.00000 0.02080 0.00000 0.00000 0.01452 + 39 9PY 0.00000 0.00000 0.02080 0.00000 0.00000 + 40 9PZ 0.00290 0.00000 0.00000 -0.00691 0.00000 + 41 10D 0 0.01037 0.00000 0.00000 -0.02506 0.00000 + 42 10D+1 0.00000 0.00081 0.00000 0.00000 0.00169 + 43 10D-1 0.00000 0.00000 0.00081 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00365 0.00000 0.00000 0.00912 0.00000 + 47 11D+1 0.00000 0.01074 0.00000 0.00000 0.00735 + 48 11D-1 0.00000 0.00000 0.01074 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.21603 + 37 8PZ 0.00000 0.01657 + 38 9PX 0.00000 0.00000 0.00111 + 39 9PY 0.01452 0.00000 0.00000 0.00111 + 40 9PZ 0.00000 -0.00187 0.00000 0.00000 0.00035 + 41 10D 0 0.00000 -0.00687 0.00000 0.00000 0.00128 + 42 10D+1 0.00000 0.00000 0.00050 0.00000 0.00000 + 43 10D-1 0.00169 0.00000 0.00000 0.00050 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00135 0.00000 0.00000 -0.00055 + 47 11D+1 0.00000 0.00000 0.00052 0.00000 0.00000 + 48 11D-1 0.00735 0.00000 0.00000 0.00052 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.00462 + 42 10D+1 0.00000 0.00110 + 43 10D-1 0.00000 0.00000 0.00110 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00193 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00012 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00012 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00122 + 47 11D+1 0.00000 0.00025 + 48 11D-1 0.00000 0.00000 0.00025 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04870 + 2 2S -0.10179 0.25268 + 3 3S -0.14023 0.29045 0.33634 + 4 4S -0.01299 0.02741 0.03381 0.00570 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.45959 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.01518 -0.04628 -0.03156 0.02143 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.31109 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00015 -0.01587 -0.00095 0.01919 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03703 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00063 0.00034 0.00197 0.00188 0.00000 + 14 8D 0 -0.00024 -0.00010 0.00041 0.00067 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00413 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00296 0.00371 0.00614 0.00271 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01666 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00063 -0.00222 -0.00345 -0.00144 0.00000 + 25 2S -0.00357 0.00975 0.01506 0.00687 0.00000 + 26 3S 0.00337 -0.01301 -0.02012 -0.00266 0.00000 + 27 4S 0.01932 -0.03778 -0.05503 -0.01326 0.00000 + 28 5S 0.00444 -0.00762 -0.01222 -0.00487 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.01416 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.00413 0.00460 0.01248 0.00874 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.04039 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00631 -0.00432 -0.02162 -0.01976 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.05063 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ -0.00975 0.02011 0.01806 -0.00337 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.01121 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ -0.00058 0.00138 0.00239 0.00112 0.00000 + 41 10D 0 -0.00305 0.00560 0.00937 0.00410 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02250 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00429 -0.00658 -0.00865 -0.00214 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00299 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.45959 + 7 5PZ 0.00000 0.27134 + 8 6PX 0.00000 0.00000 0.21075 + 9 6PY 0.31109 0.00000 0.00000 0.21075 + 10 6PZ 0.00000 0.20973 0.00000 0.00000 0.16394 + 11 7PX 0.00000 0.00000 0.02544 0.00000 0.00000 + 12 7PY 0.03703 0.00000 0.00000 0.02544 0.00000 + 13 7PZ 0.00000 0.01751 0.00000 0.00000 0.01394 + 14 8D 0 0.00000 0.00701 0.00000 0.00000 0.00545 + 15 8D+1 0.00000 0.00000 0.00273 0.00000 0.00000 + 16 8D-1 0.00413 0.00000 0.00000 0.00273 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.02264 0.00000 0.00000 0.01804 + 20 9D+1 0.00000 0.00000 0.01110 0.00000 0.00000 + 21 9D-1 0.01666 0.00000 0.00000 0.01110 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00327 0.00000 0.00000 0.00123 + 25 2S 0.00000 -0.00665 0.00000 0.00000 -0.00018 + 26 3S 0.00000 0.02355 0.00000 0.00000 0.00998 + 27 4S 0.00000 -0.04791 0.00000 0.00000 -0.04834 + 28 5S 0.00000 -0.03765 0.00000 0.00000 -0.03049 + 29 6PX 0.00000 0.00000 0.01324 0.00000 0.00000 + 30 6PY 0.01416 0.00000 0.00000 0.01324 0.00000 + 31 6PZ 0.00000 0.08051 0.00000 0.00000 0.06458 + 32 7PX 0.00000 0.00000 -0.03660 0.00000 0.00000 + 33 7PY -0.04039 0.00000 0.00000 -0.03660 0.00000 + 34 7PZ 0.00000 -0.18352 0.00000 0.00000 -0.14630 + 35 8PX 0.00000 0.00000 -0.04048 0.00000 0.00000 + 36 8PY -0.05063 0.00000 0.00000 -0.04048 0.00000 + 37 8PZ 0.00000 -0.05421 0.00000 0.00000 -0.04204 + 38 9PX 0.00000 0.00000 -0.00798 0.00000 0.00000 + 39 9PY -0.01121 0.00000 0.00000 -0.00798 0.00000 + 40 9PZ 0.00000 0.00922 0.00000 0.00000 0.00740 + 41 10D 0 0.00000 0.03286 0.00000 0.00000 0.02646 + 42 10D+1 0.00000 0.00000 -0.01521 0.00000 0.00000 + 43 10D-1 -0.02250 0.00000 0.00000 -0.01521 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.01376 0.00000 0.00000 -0.01117 + 47 11D+1 0.00000 0.00000 -0.00223 0.00000 0.00000 + 48 11D-1 -0.00299 0.00000 0.00000 -0.00223 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00377 + 12 7PY 0.00000 0.00377 + 13 7PZ 0.00000 0.00000 0.00128 + 14 8D 0 0.00000 0.00000 0.00043 0.00020 + 15 8D+1 0.00020 0.00000 0.00000 0.00000 0.00006 + 16 8D-1 0.00000 0.00020 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00150 0.00064 0.00000 + 20 9D+1 0.00098 0.00000 0.00000 0.00000 0.00021 + 21 9D-1 0.00000 0.00098 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 -0.00115 0.00042 0.00000 + 25 2S 0.00000 0.00000 0.00496 -0.00130 0.00000 + 26 3S 0.00000 0.00000 -0.00371 0.00271 0.00000 + 27 4S 0.00000 0.00000 -0.00899 0.00072 0.00000 + 28 5S 0.00000 0.00000 -0.00279 -0.00097 0.00000 + 29 6PX 0.00889 0.00000 0.00000 0.00000 -0.00120 + 30 6PY 0.00000 0.00889 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00588 0.00173 0.00000 + 32 7PX -0.02247 0.00000 0.00000 0.00000 0.00296 + 33 7PY 0.00000 -0.02247 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.01340 -0.00446 0.00000 + 35 8PX -0.01696 0.00000 0.00000 0.00000 0.00177 + 36 8PY 0.00000 -0.01696 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00405 -0.00106 0.00000 + 38 9PX -0.00172 0.00000 0.00000 0.00000 0.00004 + 39 9PY 0.00000 -0.00172 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00066 0.00024 0.00000 + 41 10D 0 0.00000 0.00000 0.00238 0.00085 0.00000 + 42 10D+1 -0.00176 0.00000 0.00000 0.00000 -0.00021 + 43 10D-1 0.00000 -0.00176 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.00088 -0.00045 0.00000 + 47 11D+1 -0.00067 0.00000 0.00000 0.00000 0.00005 + 48 11D-1 0.00000 -0.00067 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00006 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00216 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00077 + 21 9D-1 0.00021 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 0.00097 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00310 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00476 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00227 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00348 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00300 + 30 6PY -0.00120 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00735 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00748 + 33 7PY 0.00296 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.01578 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00416 + 36 8PY 0.00177 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00376 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 39 9PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00085 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00302 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00084 + 43 10D-1 -0.00021 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00150 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00009 + 48 11D-1 0.00005 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00077 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 1.08807 + 25 2S 0.00000 0.00000 0.00000 -0.31998 1.16533 + 26 3S 0.00000 0.00000 0.00000 0.03586 -0.11987 + 27 4S 0.00000 0.00000 0.00000 0.04888 -0.17661 + 28 5S 0.00000 0.00000 0.00000 0.00095 -0.00403 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00300 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00310 0.01214 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00748 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00772 -0.03091 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00416 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00462 -0.01625 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 -0.00021 0.00105 + 41 10D 0 0.00000 0.00000 0.00000 -0.00088 0.00395 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00084 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00085 0.00222 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.28469 + 27 4S 0.28013 0.30293 + 28 5S 0.00644 0.01852 0.00633 + 29 6PX 0.00000 0.00000 0.00000 1.07616 + 30 6PY 0.00000 0.00000 0.00000 0.00000 1.07616 + 31 6PZ -0.01845 -0.04051 -0.01294 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.19008 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.19008 + 34 7PZ 0.04305 0.09735 0.02940 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.12564 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.12564 + 37 8PZ 0.03339 0.04615 0.00815 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00899 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00899 + 40 9PZ -0.00049 -0.00340 -0.00149 0.00000 0.00000 + 41 10D 0 -0.00340 -0.01385 -0.00539 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 -0.00070 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00070 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00821 -0.00319 0.00218 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 -0.00403 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00403 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 1.02511 + 32 7PX 0.00000 0.47179 + 33 7PY 0.00000 0.00000 0.47179 + 34 7PZ -0.05876 0.00000 0.00000 0.14120 + 35 8PX 0.00000 0.31836 0.00000 0.00000 0.21603 + 36 8PY 0.00000 0.00000 0.31836 0.00000 0.00000 + 37 8PZ -0.01853 0.00000 0.00000 0.04296 0.00000 + 38 9PX 0.00000 0.02080 0.00000 0.00000 0.01452 + 39 9PY 0.00000 0.00000 0.02080 0.00000 0.00000 + 40 9PZ 0.00290 0.00000 0.00000 -0.00691 0.00000 + 41 10D 0 0.01037 0.00000 0.00000 -0.02506 0.00000 + 42 10D+1 0.00000 0.00081 0.00000 0.00000 0.00169 + 43 10D-1 0.00000 0.00000 0.00081 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00365 0.00000 0.00000 0.00912 0.00000 + 47 11D+1 0.00000 0.01074 0.00000 0.00000 0.00735 + 48 11D-1 0.00000 0.00000 0.01074 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.21603 + 37 8PZ 0.00000 0.01657 + 38 9PX 0.00000 0.00000 0.00111 + 39 9PY 0.01452 0.00000 0.00000 0.00111 + 40 9PZ 0.00000 -0.00187 0.00000 0.00000 0.00035 + 41 10D 0 0.00000 -0.00687 0.00000 0.00000 0.00128 + 42 10D+1 0.00000 0.00000 0.00050 0.00000 0.00000 + 43 10D-1 0.00169 0.00000 0.00000 0.00050 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00135 0.00000 0.00000 -0.00055 + 47 11D+1 0.00000 0.00000 0.00052 0.00000 0.00000 + 48 11D-1 0.00735 0.00000 0.00000 0.00052 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.00462 + 42 10D+1 0.00000 0.00110 + 43 10D-1 0.00000 0.00000 0.00110 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00193 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00012 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00012 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00122 + 47 11D+1 0.00000 0.00025 + 48 11D-1 0.00000 0.00000 0.00025 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09741 + 2 2S -0.04711 0.50536 + 3 3S -0.05189 0.45863 0.67267 + 4 4S -0.00179 0.02073 0.04866 0.01140 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.91917 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30508 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00922 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 -0.00001 -0.00003 0.00000 + 25 2S 0.00000 0.00000 0.00051 0.00106 0.00000 + 26 3S 0.00001 -0.00075 -0.00512 -0.00157 0.00000 + 27 4S 0.00070 -0.00849 -0.02891 -0.01299 0.00000 + 28 5S 0.00024 -0.00239 -0.00832 -0.00649 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 -0.00001 -0.00040 -0.00035 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00108 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ -0.00008 0.00058 0.00853 0.00720 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00613 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00102 -0.01144 -0.01840 0.00337 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00091 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00004 -0.00053 -0.00186 -0.00136 0.00000 + 41 10D 0 -0.00008 0.00126 0.00385 0.00056 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00177 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00064 -0.00478 -0.00872 -0.00102 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00082 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.91917 + 7 5PZ 0.00000 0.54268 + 8 6PX 0.00000 0.00000 0.42151 + 9 6PY 0.30508 0.00000 0.00000 0.42151 + 10 6PZ 0.00000 0.20568 0.00000 0.00000 0.32788 + 11 7PX 0.00000 0.00000 0.02868 0.00000 0.00000 + 12 7PY 0.00922 0.00000 0.00000 0.02868 0.00000 + 13 7PZ 0.00000 0.00436 0.00000 0.00000 0.01572 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 25 2S 0.00000 -0.00001 0.00000 0.00000 -0.00003 + 26 3S 0.00000 0.00197 0.00000 0.00000 0.00607 + 27 4S 0.00000 -0.00741 0.00000 0.00000 -0.03590 + 28 5S 0.00000 -0.00280 0.00000 0.00000 -0.01214 + 29 6PX 0.00000 0.00000 0.00027 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00027 0.00000 + 31 6PZ 0.00000 -0.00023 0.00000 0.00000 -0.00649 + 32 7PX 0.00000 0.00000 -0.00840 0.00000 0.00000 + 33 7PY -0.00108 0.00000 0.00000 -0.00840 0.00000 + 34 7PZ 0.00000 0.03214 0.00000 0.00000 0.10483 + 35 8PX 0.00000 0.00000 -0.02339 0.00000 0.00000 + 36 8PY -0.00613 0.00000 0.00000 -0.02339 0.00000 + 37 8PZ 0.00000 0.01188 0.00000 0.00000 0.02742 + 38 9PX 0.00000 0.00000 -0.00361 0.00000 0.00000 + 39 9PY -0.00091 0.00000 0.00000 -0.00361 0.00000 + 40 9PZ 0.00000 0.00010 0.00000 0.00000 0.00070 + 41 10D 0 0.00000 0.00917 0.00000 0.00000 0.01320 + 42 10D+1 0.00000 0.00000 0.00587 0.00000 0.00000 + 43 10D-1 0.00177 0.00000 0.00000 0.00587 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.00288 0.00000 0.00000 -0.00254 + 47 11D+1 0.00000 0.00000 0.00212 0.00000 0.00000 + 48 11D-1 0.00082 0.00000 0.00000 0.00212 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00754 + 12 7PY 0.00000 0.00754 + 13 7PZ 0.00000 0.00000 0.00255 + 14 8D 0 0.00000 0.00000 0.00000 0.00041 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00012 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00067 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00022 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.00137 0.00000 0.00000 + 26 3S 0.00000 0.00000 -0.00342 0.00024 0.00000 + 27 4S 0.00000 0.00000 -0.01131 0.00005 0.00000 + 28 5S 0.00000 0.00000 -0.00293 -0.00001 0.00000 + 29 6PX 0.00034 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 0.00034 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 -0.00013 -0.00001 0.00000 + 32 7PX -0.00810 0.00000 0.00000 0.00000 0.00015 + 33 7PY 0.00000 -0.00810 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00203 0.00074 0.00000 + 35 8PX -0.01744 0.00000 0.00000 0.00000 0.00015 + 36 8PY 0.00000 -0.01744 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00031 0.00004 0.00000 + 38 9PX -0.00230 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 -0.00230 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00037 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 -0.00016 0.00022 0.00000 + 42 10D+1 0.00036 0.00000 0.00000 0.00000 0.00003 + 43 10D-1 0.00000 0.00036 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00033 -0.00001 0.00000 + 47 11D+1 0.00051 0.00000 0.00000 0.00000 -0.00001 + 48 11D-1 0.00000 0.00051 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00012 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00432 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00155 + 21 9D-1 0.00022 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 0.00002 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00052 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00269 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00095 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00029 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00012 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00286 + 33 7PY 0.00015 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.01014 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00206 + 36 8PY 0.00015 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00034 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00007 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00130 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00053 + 43 10D-1 0.00003 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00011 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00006 + 48 11D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00155 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.00000 0.00000 2.17615 + 25 2S 0.00000 0.00000 0.00000 -0.17679 2.33066 + 26 3S 0.00000 0.00000 0.00000 -0.00377 -0.03968 + 27 4S 0.00000 0.00000 0.00000 0.00453 -0.10864 + 28 5S 0.00000 0.00000 0.00000 0.00004 -0.00111 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00286 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00206 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00053 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.56938 + 27 4S 0.47263 0.60586 + 28 5S 0.00644 0.02917 0.01266 + 29 6PX 0.00000 0.00000 0.00000 2.15232 + 30 6PY 0.00000 0.00000 0.00000 0.00000 2.15232 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.12933 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.12933 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.02250 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.02250 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00038 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00038 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 2.05022 + 32 7PX 0.00000 0.94357 + 33 7PY 0.00000 0.00000 0.94357 + 34 7PZ -0.03998 0.00000 0.00000 0.28240 + 35 8PX 0.00000 0.39437 0.00000 0.00000 0.43207 + 36 8PY 0.00000 0.00000 0.39437 0.00000 0.00000 + 37 8PZ -0.00332 0.00000 0.00000 0.05322 0.00000 + 38 9PX 0.00000 0.00840 0.00000 0.00000 0.01839 + 39 9PY 0.00000 0.00000 0.00840 0.00000 0.00000 + 40 9PZ 0.00012 0.00000 0.00000 -0.00279 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.43207 + 37 8PZ 0.00000 0.03314 + 38 9PX 0.00000 0.00000 0.00223 + 39 9PY 0.01839 0.00000 0.00000 0.00223 + 40 9PZ 0.00000 -0.00237 0.00000 0.00000 0.00071 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.00923 + 42 10D+1 0.00000 0.00221 + 43 10D-1 0.00000 0.00000 0.00221 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00229 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00014 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00014 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00244 + 47 11D+1 0.00000 0.00051 + 48 11D-1 0.00000 0.00000 0.00051 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99911 0.99956 0.99956 0.00000 + 2 2S 0.91106 0.45553 0.45553 0.00000 + 3 3S 1.06921 0.53461 0.53461 0.00000 + 4 4S 0.06739 0.03369 0.03369 0.00000 + 5 5PX 1.22794 0.61397 0.61397 0.00000 + 6 5PY 1.22794 0.61397 0.61397 0.00000 + 7 5PZ 0.79465 0.39733 0.39733 0.00000 + 8 6PX 0.72814 0.36407 0.36407 0.00000 + 9 6PY 0.72814 0.36407 0.36407 0.00000 + 10 6PZ 0.64444 0.32222 0.32222 0.00000 + 11 7PX 0.01883 0.00941 0.00941 0.00000 + 12 7PY 0.01883 0.00941 0.00941 0.00000 + 13 7PZ 0.00906 0.00453 0.00453 0.00000 + 14 8D 0 0.00234 0.00117 0.00117 0.00000 + 15 8D+1 0.00066 0.00033 0.00033 0.00000 + 16 8D-1 0.00066 0.00033 0.00033 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01692 0.00846 0.00846 0.00000 + 20 9D+1 0.00703 0.00352 0.00352 0.00000 + 21 9D-1 0.00703 0.00352 0.00352 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 2.00011 1.00005 1.00005 0.00000 + 25 2S 2.00684 1.00342 1.00342 0.00000 + 26 3S 1.00511 0.50256 0.50256 0.00000 + 27 4S 0.89834 0.44917 0.44917 0.00000 + 28 5S 0.01206 0.00603 0.00603 0.00000 + 29 6PX 2.00061 1.00031 1.00031 0.00000 + 30 6PY 2.00061 1.00031 1.00031 0.00000 + 31 6PZ 1.99845 0.99923 0.99923 0.00000 + 32 7PX 1.20245 0.60122 0.60122 0.00000 + 33 7PY 1.20245 0.60122 0.60122 0.00000 + 34 7PZ 0.45896 0.22948 0.22948 0.00000 + 35 8PX 0.77757 0.38879 0.38879 0.00000 + 36 8PY 0.77757 0.38879 0.38879 0.00000 + 37 8PZ 0.09522 0.04761 0.04761 0.00000 + 38 9PX 0.02183 0.01091 0.01091 0.00000 + 39 9PY 0.02183 0.01091 0.01091 0.00000 + 40 9PZ -0.00680 -0.00340 -0.00340 0.00000 + 41 10D 0 0.03627 0.01813 0.01813 0.00000 + 42 10D+1 0.01091 0.00546 0.00546 0.00000 + 43 10D-1 0.01091 0.00546 0.00546 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.01872 -0.00936 -0.00936 0.00000 + 47 11D+1 0.00403 0.00201 0.00201 0.00000 + 48 11D-1 0.00403 0.00201 0.00201 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.544630 -0.065258 + 2 Cl -0.065258 16.585887 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.479371 0.000000 + 2 Cl 0.479371 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F -0.479371 0.000000 + 2 Cl 0.479371 0.000000 + Electronic spatial extent (au): = 94.8171 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.1751 Tot= 1.1751 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.4897 YY= -17.4897 ZZ= -16.2761 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.4045 YY= -0.4045 ZZ= 0.8091 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3977 XYY= 0.0000 + XXY= 0.0000 XXZ= -2.2962 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -2.2962 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.9739 YYYY= -16.9739 ZZZZ= -64.9172 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.6580 XXZZ= -15.2854 YYZZ= -15.2854 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.928569409744D+01 E-N=-1.430470254168D+03 KE= 5.586772559949D+02 + Symmetry A1 KE= 4.535520331930D+02 + Symmetry A2 KE= 6.328550192991D-51 + Symmetry B1 KE= 5.256261140093D+01 + Symmetry B2 KE= 5.256261140093D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.943712 137.135810 + 2 O -26.372675 37.251450 + 3 O -10.661183 21.787036 + 4 O -8.129611 20.615650 + 5 O -8.123819 20.660765 + 6 O -8.123819 20.660765 + 7 O -1.643023 3.774572 + 8 O -1.110679 3.320371 + 9 O -0.724462 2.982446 + 10 O -0.724462 2.982446 + 11 O -0.698115 2.891128 + 12 O -0.496955 2.638095 + 13 O -0.496955 2.638095 + 14 V 0.033168 1.820114 + 15 V 0.123235 0.380049 + 16 V 0.128855 0.260989 + 17 V 0.128855 0.260989 + 18 V 0.156141 1.382623 + 19 V 0.259014 0.430243 + 20 V 0.285625 0.508018 + 21 V 0.285625 0.508018 + 22 V 0.442578 0.768566 + 23 V 0.442578 0.768566 + 24 V 0.464067 0.961451 + 25 V 0.523219 0.995354 + 26 V 0.523219 0.995354 + 27 V 0.655548 1.977255 + 28 V 0.869446 3.252212 + 29 V 0.869446 3.252212 + 30 V 0.914644 3.020827 + 31 V 1.235709 2.701977 + 32 V 1.305420 2.168043 + 33 V 1.305420 2.168043 + 34 V 1.323183 2.127212 + 35 V 1.323183 2.127212 + 36 V 1.370898 3.387357 + 37 V 1.371489 1.929773 + 38 V 1.371489 1.929773 + 39 V 1.557976 2.706735 + 40 V 1.557976 2.706735 + 41 V 1.680830 3.598031 + 42 V 1.754114 4.207674 + 43 V 1.754114 4.207674 + 44 V 2.166529 4.951661 + 45 V 2.987396 6.490828 + 46 V 4.829847 6.630122 + 47 V 4.829847 6.630122 + 48 V 4.938154 6.772289 + 49 V 4.938154 6.772289 + 50 V 5.021240 6.932673 + Total kinetic energy from orbitals= 5.586772559949D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:34:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1F1\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,1\F\Cl,1,1.64275079\\Version=ES64L-G09RevD.01\State=1-SG\HF= + -558.8602742\MP2=-559.2280878\MP3=-559.2375991\PUHF=-558.8602742\PMP2- + 0=-559.2280878\MP4SDQ=-559.2438813\CCSD=-559.2423839\CCSD(T)=-559.2531 + 608\RMSD=9.899e-09\PG=C*V [C*(F1Cl1)]\\@ + + + A leading authority is anyone who has guessed right more than once. + -- Frank A. Clark + Job cpu time: 0 days 0 hours 0 minutes 55.2 seconds. + File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:34:14 2019. diff --git a/G09/Small_core/Molecules/avdz/ClF.xyz b/G09/Small_core/Molecules/avdz/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/G09/Small_core/Molecules/avdz/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Small_core/Molecules/avdz/ClO.inp b/G09/Small_core/Molecules/avdz/ClO.inp new file mode 100644 index 0000000..f942224 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/ClO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Small_core/Molecules/avdz/ClO.out b/G09/Small_core/Molecules/avdz/ClO.out new file mode 100644 index 0000000..4215554 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/ClO.out @@ -0,0 +1,2438 @@ + Entering Gaussian System, Link 0=g09 + Input=ClO.inp + Output=ClO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7230.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7231. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:34:15 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + O 1 R + Variables: + R 1.59263 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 16 + AtmWgt= 34.9688527 15.9949146 + NucSpn= 3 0 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 0.0000000 + AtZNuc= 17.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.592628 + --------------------------------------------------------------------- + Stoichiometry ClO(2) + Framework group C*V[C*(OCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.509641 + 2 8 0 0.000000 0.000000 -1.082987 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 + Leave Link 202 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.963081677229 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.963081677229 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.963081677229 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229 + 0.1960000000D+00 0.1000000000D+01 + Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.046548564111 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.046548564111 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.046548564111 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.046548564111 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.046548564111 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.046548564111 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -2.046548564111 + 0.3320000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 45.1882753343 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 7.09D-03 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -533.805698905125 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + Leave Link 401 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1702078. + IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585 + LenX= 33088585 LenY= 33085228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.124647486295 + DIIS: error= 4.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.124647486295 IErMin= 1 ErrMin= 4.37D-02 + ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01 + IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.276 Goal= None Shift= 0.000 + GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.98D-03 MaxDP=2.12D-01 OVMax= 1.74D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -534.166984080131 Delta-E= -0.042336593836 Rises=F Damp=T + DIIS: error= 2.19D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.166984080131 IErMin= 2 ErrMin= 2.19D-02 + ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 1.52D-01 + IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 + Coeff-Com: 0.590D-01 0.941D+00 + Coeff-En: 0.828D-01 0.917D+00 + Coeff: 0.642D-01 0.936D+00 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=3.15D-03 MaxDP=4.90D-02 DE=-4.23D-02 OVMax= 1.84D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -534.233251488791 Delta-E= -0.066267408660 Rises=F Damp=F + DIIS: error= 8.23D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.233251488791 IErMin= 3 ErrMin= 8.23D-03 + ErrMax= 8.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.83D-02 + IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02 + Coeff-Com: -0.770D-01 0.169D+00 0.908D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.707D-01 0.155D+00 0.915D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=2.41D-03 MaxDP=5.74D-02 DE=-6.63D-02 OVMax= 6.38D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.245721547122 Delta-E= -0.012470058331 Rises=F Damp=F + DIIS: error= 7.67D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.245721547122 IErMin= 4 ErrMin= 7.67D-03 + ErrMax= 7.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.27D-03 + IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01 + Coeff-Com: 0.887D-01-0.183D+00 0.247D+00 0.847D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.909D-02-0.187D-01 0.253D-01 0.984D+00 + Gap= 0.248 Goal= None Shift= 0.000 + RMSDP=1.71D-03 MaxDP=2.74D-02 DE=-1.25D-02 OVMax= 4.56D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -534.253349029624 Delta-E= -0.007627482502 Rises=F Damp=F + DIIS: error= 1.86D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.253349029624 IErMin= 5 ErrMin= 1.86D-03 + ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 2.27D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: 0.312D-01-0.594D-01 0.521D-01 0.400D+00 0.577D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.306D-01-0.583D-01 0.512D-01 0.392D+00 0.584D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=1.09D-03 MaxDP=2.95D-02 DE=-7.63D-03 OVMax= 1.93D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -534.256654019694 Delta-E= -0.003304990069 Rises=F Damp=F + DIIS: error= 5.25D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.256654019694 IErMin= 5 ErrMin= 1.86D-03 + ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: 0.417D-01-0.776D-01 0.941D-01 0.226D+00 0.385D+00 0.331D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.409D-01-0.762D-01 0.924D-01 0.222D+00 0.378D+00 0.343D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=3.08D-04 MaxDP=6.41D-03 DE=-3.30D-03 OVMax= 4.49D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -534.257853147336 Delta-E= -0.001199127642 Rises=F Damp=F + DIIS: error= 4.78D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.257853147336 IErMin= 5 ErrMin= 1.86D-03 + ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: 0.334D-01-0.621D-01 0.172D+00 0.111D+00-0.979D-01-0.418D+01 + Coeff-Com: 0.502D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.328D-01-0.609D-01 0.169D+00 0.109D+00-0.961D-01-0.410D+01 + Coeff: 0.495D+01 + Gap= 0.242 Goal= None Shift= 0.000 + RMSDP=1.26D-03 MaxDP=2.44D-02 DE=-1.20D-03 OVMax= 1.94D-02 + + Cycle 8 Pass 1 IDiag 1: + E= -534.261469467343 Delta-E= -0.003616320008 Rises=F Damp=F + DIIS: error= 2.43D-03 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.261469467343 IErMin= 5 ErrMin= 1.86D-03 + ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: 0.894D-02-0.169D-01 0.519D-01 0.131D+00-0.902D-01-0.365D+01 + Coeff-Com: 0.328D+01 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.877D-02-0.166D-01 0.510D-01 0.129D+00-0.885D-01-0.358D+01 + Coeff: 0.322D+01 0.128D+01 + Gap= 0.245 Goal= None Shift= 0.000 + RMSDP=1.23D-03 MaxDP=2.15D-02 DE=-3.62D-03 OVMax= 1.93D-02 + + Cycle 9 Pass 1 IDiag 1: + E= -534.262674808556 Delta-E= -0.001205341213 Rises=F Damp=F + DIIS: error= 2.74D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.262674808556 IErMin= 9 ErrMin= 2.74D-04 + ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 + Coeff-Com: -0.666D-02 0.131D-01-0.132D-02 0.171D-01 0.961D-01 0.894D+00 + Coeff-Com: -0.108D+01-0.205D-01 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.664D-02 0.131D-01-0.132D-02 0.170D-01 0.958D-01 0.892D+00 + Coeff: -0.108D+01-0.205D-01 0.109D+01 + Gap= 0.246 Goal= None Shift= 0.000 + RMSDP=2.90D-04 MaxDP=6.95D-03 DE=-1.21D-03 OVMax= 3.64D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -534.262655372912 Delta-E= 0.000019435645 Rises=F Damp=F + DIIS: error= 2.36D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -534.262674808556 IErMin=10 ErrMin= 2.36D-04 + ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 3.95D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00 + Coeff-Com: -0.255D+00-0.814D-01 0.400D+00 0.677D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00 + Coeff: -0.255D+00-0.814D-01 0.400D+00 0.677D+00 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.63D-04 MaxDP=3.87D-03 DE= 1.94D-05 OVMax= 1.90D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -534.262691407425 Delta-E= -0.000036034513 Rises=F Damp=F + DIIS: error= 1.03D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.262691407425 IErMin=11 ErrMin= 1.03D-04 + ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 2.67D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 + Coeff-Com: -0.245D-03 0.645D-03 0.196D-03-0.449D-02-0.532D-02 0.108D-01 + Coeff-Com: 0.793D-02-0.620D-01-0.687D-01 0.234D-02 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.245D-03 0.644D-03 0.196D-03-0.449D-02-0.531D-02 0.108D-01 + Coeff: 0.792D-02-0.619D-01-0.686D-01 0.234D-02 0.112D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=4.93D-05 MaxDP=8.23D-04 DE=-3.60D-05 OVMax= 9.26D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -534.262692584010 Delta-E= -0.000001176585 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.262692584010 IErMin=12 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 4.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01 + Coeff-Com: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00 + Coeff: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01 + Coeff: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.40D-04 DE=-1.18D-06 OVMax= 1.18D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -534.262692722941 Delta-E= -0.000000138932 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.262692722941 IErMin=13 ErrMin= 1.12D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 4.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02 + Coeff-Com: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01 + Coeff-Com: 0.994D+00 + Coeff: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02 + Coeff: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01 + Coeff: 0.994D+00 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=2.16D-05 DE=-1.39D-07 OVMax= 2.67D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -534.262692726466 Delta-E= -0.000000003525 Rises=F Damp=F + DIIS: error= 4.64D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -534.262692726466 IErMin=14 ErrMin= 4.64D-06 + ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02 + Coeff-Com: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00 + Coeff-Com: -0.190D+00 0.129D+01 + Coeff: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02 + Coeff: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00 + Coeff: -0.190D+00 0.129D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=8.98D-07 MaxDP=1.40D-05 DE=-3.52D-09 OVMax= 1.43D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -534.262692728056 Delta-E= -0.000000001590 Rises=F Damp=F + DIIS: error= 9.71D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -534.262692728056 IErMin=15 ErrMin= 9.71D-07 + ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04 + Coeff-Com: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01 + Coeff-Com: 0.527D-01-0.463D+00 0.139D+01 + Coeff: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04 + Coeff: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01 + Coeff: 0.527D-01-0.463D+00 0.139D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=3.14D-06 DE=-1.59D-09 OVMax= 4.17D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -534.262692728142 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 3.74D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -534.262692728142 IErMin=16 ErrMin= 3.74D-07 + ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 4.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03 + Coeff-Com: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02 + Coeff-Com: 0.320D-01-0.160D+00 0.878D-01 0.104D+01 + Coeff: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03 + Coeff: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02 + Coeff: 0.320D-01-0.160D+00 0.878D-01 0.104D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.85D-06 DE=-8.66D-11 OVMax= 1.85D-06 + + Cycle 17 Pass 1 IDiag 1: + E= -534.262692728168 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 6.35D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -534.262692728168 IErMin=17 ErrMin= 6.35D-08 + ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 8.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04 + Coeff-Com: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02 + Coeff-Com: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01 + Coeff: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04 + Coeff: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02 + Coeff: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=2.85D-07 DE=-2.59D-11 OVMax= 2.35D-07 + + Cycle 18 Pass 1 IDiag 1: + E= -534.262692728168 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.34D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=17 EnMin= -534.262692728168 IErMin=18 ErrMin= 3.34D-08 + ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 1.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.95D-15 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.44D-15 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.49D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.312D-05 + Coeff-Com: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02 + Coeff-Com: -0.864D-01-0.161D+00 0.124D+01 + Coeff: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.312D-05 + Coeff: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02 + Coeff: -0.864D-01-0.161D+00 0.124D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.43D-08 MaxDP=3.19D-07 DE= 2.27D-13 OVMax= 2.18D-07 + + Cycle 19 Pass 1 IDiag 1: + E= -534.262692728169 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.74D-09 at cycle 19 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -534.262692728169 IErMin=16 ErrMin= 1.74D-09 + ErrMax= 1.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-16 BMatP= 5.73D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.65D-16 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05 + Coeff-Com: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01 + Coeff-Com: -0.637D-01-0.885D-01 0.113D+01 + Coeff: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05 + Coeff: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01 + Coeff: -0.637D-01-0.885D-01 0.113D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=8.81D-10 MaxDP=1.80D-08 DE=-9.09D-13 OVMax= 1.31D-08 + + SCF Done: E(ROHF) = -534.262692728 A.U. after 19 cycles + NFock= 19 Conv=0.88D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.342787919984D+02 PE=-1.361869747137D+03 EE= 2.481399870757D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 15:34:16 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.17D-06 + Largest core mixing into a valence orbital is 2.28D-06 + Largest valence mixing into a core orbital is 3.19D-06 + Largest core mixing into a valence orbital is 2.29D-06 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 13 NBE= 12 NFC= 1 NFV= 0 + NROrb= 49 NOA= 12 NOB= 11 NVA= 37 NVB= 38 + Singles contribution to E2= -0.4037697005D-02 + Leave Link 801 at Fri Apr 5 15:34:17 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 12 LenV= 33324469 + LASXX= 148632 LTotXX= 148632 LenRXX= 148632 + LTotAB= 170373 MaxLAS= 873180 LenRXY= 873180 + NonZer= 920808 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2987892 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 11 LenV= 33324469 + LASXX= 139416 LTotXX= 139416 LenRXX= 800415 + LTotAB= 90342 MaxLAS= 800415 LenRXY= 90342 + NonZer= 844074 LenScr= 1769472 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2660229 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 11. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1467279949D-01 E2= -0.4700052723D-01 + alpha-beta T2 = 0.7599729920D-01 E2= -0.2330684191D+00 + beta-beta T2 = 0.1418391884D-01 E2= -0.3829394569D-01 + ANorm= 0.1052182253D+01 + E2 = -0.3224005890D+00 EUMP2 = -0.53458509331718D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.53426269273D+03 E(PMP2)= -0.53458509332D+03 + Leave Link 804 at Fri Apr 5 15:34:18 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + MP4(R+Q)= 0.24077405D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.6743307D-02 conv= 1.00D-05. + RLE energy= -0.3156933015 + E3= -0.17279247D-01 EROMP3= -0.53460237256D+03 + E4(SDQ)= -0.63971611D-02 ROMP4(SDQ)= -0.53460876972D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31554764 E(Corr)= -534.57824036 + NORM(A)= 0.10494788D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 4.1560836D-01 conv= 1.00D-05. + RLE energy= -0.3194037294 + DE(Corr)= -0.33257931 E(CORR)= -534.59527203 Delta=-1.70D-02 + NORM(A)= 0.10508816D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 3.3768971D-01 conv= 1.00D-05. + RLE energy= -0.3318555420 + DE(Corr)= -0.33490872 E(CORR)= -534.59760144 Delta=-2.33D-03 + NORM(A)= 0.10578809D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 2.0474194D-01 conv= 1.00D-05. + RLE energy= -0.4886576995 + DE(Corr)= -0.33955848 E(CORR)= -534.60225120 Delta=-4.65D-03 + NORM(A)= 0.14572741D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.7448353D+00 conv= 1.00D-05. + RLE energy= -0.3773416527 + DE(Corr)= -0.40627122 E(CORR)= -534.66896395 Delta=-6.67D-02 + NORM(A)= 0.11398664D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 4.1815056D-01 conv= 1.00D-05. + RLE energy= -0.3481448390 + DE(Corr)= -0.36380561 E(CORR)= -534.62649834 Delta= 4.25D-02 + NORM(A)= 0.10843748D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 3.2131226D-02 conv= 1.00D-05. + RLE energy= -0.3495989002 + DE(Corr)= -0.34934516 E(CORR)= -534.61203789 Delta= 1.45D-02 + NORM(A)= 0.10884724D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.0704078D-02 conv= 1.00D-05. + RLE energy= -0.3503508004 + DE(Corr)= -0.34989583 E(CORR)= -534.61258856 Delta=-5.51D-04 + NORM(A)= 0.10916057D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 5.2213189D-03 conv= 1.00D-05. + RLE energy= -0.3502583170 + DE(Corr)= -0.35028398 E(CORR)= -534.61297671 Delta=-3.88D-04 + NORM(A)= 0.10913715D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 2.5225426D-03 conv= 1.00D-05. + RLE energy= -0.3501918165 + DE(Corr)= -0.35023504 E(CORR)= -534.61292777 Delta= 4.89D-05 + NORM(A)= 0.10911914D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 8.5081468D-04 conv= 1.00D-05. + RLE energy= -0.3501800720 + DE(Corr)= -0.35019859 E(CORR)= -534.61289132 Delta= 3.64D-05 + NORM(A)= 0.10910984D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 2.7664109D-04 conv= 1.00D-05. + RLE energy= -0.3501838401 + DE(Corr)= -0.35018410 E(CORR)= -534.61287683 Delta= 1.45D-05 + NORM(A)= 0.10910934D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.0689989D-04 conv= 1.00D-05. + RLE energy= -0.3501840379 + DE(Corr)= -0.35018366 E(CORR)= -534.61287639 Delta= 4.43D-07 + NORM(A)= 0.10910970D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 5.8977159D-05 conv= 1.00D-05. + RLE energy= -0.3501851904 + DE(Corr)= -0.35018469 E(CORR)= -534.61287742 Delta=-1.03D-06 + NORM(A)= 0.10910993D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 2.2449878D-05 conv= 1.00D-05. + RLE energy= -0.3501850586 + DE(Corr)= -0.35018485 E(CORR)= -534.61287758 Delta=-1.57D-07 + NORM(A)= 0.10911018D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.3101614D-05 conv= 1.00D-05. + RLE energy= -0.3501852165 + DE(Corr)= -0.35018518 E(CORR)= -534.61287791 Delta=-3.33D-07 + NORM(A)= 0.10911024D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 5.7116921D-06 conv= 1.00D-05. + RLE energy= -0.3501852471 + DE(Corr)= -0.35018522 E(CORR)= -534.61287794 Delta=-3.30D-08 + NORM(A)= 0.10911029D+01 + CI/CC converged in 17 iterations to DelEn=-3.30D-08 Conv= 1.00D-07 ErrA1= 5.71D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 11 13 0.214238D+00 + Largest amplitude= 2.14D-01 + Time for triples= 49.24 seconds. + T4(CCSD)= -0.13649523D-01 + T5(CCSD)= 0.21687043D-02 + CCSD(T)= -0.53462435876D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:36:44 2019, MaxMem= 33554432 cpu: 62.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG) + (?A) (?A) (?A) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B) + (?B) (PI) (PI) (SG) (?C) (PI) (PI) (?C) (?C) (?C) + (PI) (PI) (PI) (?D) (?D) (PI) (?D) (SG) (PI) (PI) + (SG) (SG) (?E) (?E) (PI) (PI) (?E) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476 + Alpha occ. eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662 + Alpha occ. eigenvalues -- -0.66067 -0.48392 -0.45916 + Alpha virt. eigenvalues -- 0.06711 0.12568 0.12827 0.13138 0.18553 + Alpha virt. eigenvalues -- 0.21421 0.22413 0.23469 0.39169 0.43873 + Alpha virt. eigenvalues -- 0.43884 0.51858 0.53098 0.68771 0.86601 + Alpha virt. eigenvalues -- 0.86616 0.87404 0.98131 0.98169 1.08282 + Alpha virt. eigenvalues -- 1.10891 1.13220 1.31807 1.34768 1.34809 + Alpha virt. eigenvalues -- 1.35000 1.35707 1.49365 1.49930 1.53099 + Alpha virt. eigenvalues -- 1.72423 2.78623 3.46009 3.46677 3.56301 + Alpha virt. eigenvalues -- 3.61353 3.61709 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476 + 1 1 Cl 1S 1.00144 -0.00002 -0.27913 -0.00207 0.00000 + 2 2S -0.00494 -0.00039 1.03736 0.00749 0.00000 + 3 3S 0.00095 -0.00074 0.03774 -0.00126 0.00000 + 4 4S -0.00084 0.00479 -0.01628 0.00054 0.00000 + 5 5S 0.00000 0.00141 0.00063 -0.00024 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.99980 + 8 6PZ -0.00006 0.00012 -0.00671 0.99890 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00014 + 11 7PZ -0.00001 -0.00091 -0.00194 0.00306 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00181 + 14 8PZ 0.00020 -0.00401 0.00324 0.00042 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00061 + 17 9PZ 0.00003 0.00002 0.00038 -0.00016 0.00000 + 18 10D 0 0.00002 0.00042 0.00096 -0.00076 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00047 + 21 10D+2 0.00000 -0.00001 -0.00004 0.00003 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00010 0.00166 -0.00189 0.00046 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00028 + 26 11D+2 0.00000 0.00000 0.00003 0.00001 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.99740 -0.00003 0.00017 0.00000 + 29 2S -0.00002 0.01591 0.00019 -0.00029 0.00000 + 30 3S 0.00016 -0.00837 0.00196 -0.00032 0.00000 + 31 4S 0.00021 -0.00161 0.00306 0.00022 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 34 5PZ -0.00001 0.00167 0.00018 -0.00054 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00006 + 37 6PZ 0.00010 -0.00411 0.00064 -0.00002 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00009 + 40 7PZ 0.00010 -0.00052 0.00165 0.00021 0.00000 + 41 8D 0 -0.00002 0.00005 -0.00030 -0.00029 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005 + 44 8D+2 0.00000 0.00027 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00002 -0.00129 -0.00089 0.00026 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00008 + 49 9D+2 0.00000 0.00001 -0.00002 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662 + 1 1 Cl 1S 0.00000 0.04081 0.07222 0.00000 -0.01590 + 2 2S 0.00000 -0.13673 -0.25698 0.00000 0.06486 + 3 3S 0.00000 0.25476 0.44747 0.00000 -0.09113 + 4 4S 0.00000 0.12338 0.48682 0.00000 -0.25579 + 5 5S 0.00000 -0.05724 0.02339 0.00000 -0.09342 + 6 6PX 0.99993 0.00000 0.00000 -0.14474 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.06089 -0.03183 0.00000 0.18370 + 9 7PX -0.00029 0.00000 0.00000 0.34988 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.11968 0.07085 0.00000 -0.42934 + 12 8PX 0.00198 0.00000 0.00000 0.18625 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.05063 0.02162 0.00000 -0.13523 + 15 9PX -0.00069 0.00000 0.00000 -0.00111 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.01378 -0.00257 0.00000 0.01779 + 18 10D 0 0.00000 0.04147 -0.00916 0.00000 0.06852 + 19 10D+1 -0.00049 0.00000 0.00000 -0.04045 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 -0.00114 -0.00041 0.00000 -0.00092 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.03654 -0.00112 0.00000 -0.02691 + 24 11D+1 0.00031 0.00000 0.00000 0.01285 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.00082 -0.00014 0.00000 -0.00108 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 -0.18747 0.12162 0.00000 0.04645 + 29 2S 0.00000 0.39181 -0.27497 0.00000 -0.12800 + 30 3S 0.00000 0.48095 -0.34773 0.00000 -0.11287 + 31 4S 0.00000 0.07644 -0.03595 0.00000 0.03449 + 32 5PX 0.00010 0.00000 0.00000 0.53874 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00000 0.10022 0.12489 0.00000 0.45748 + 35 6PX -0.00001 0.00000 0.00000 0.36617 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00000 0.11133 0.04883 0.00000 0.35346 + 38 7PX 0.00010 0.00000 0.00000 0.02955 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00000 0.00996 -0.00355 0.00000 0.02657 + 41 8D 0 0.00000 0.01378 0.00832 0.00000 0.02077 + 42 8D+1 0.00006 0.00000 0.00000 0.01549 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00051 -0.00017 0.00000 0.00001 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.02580 0.00369 0.00000 0.03812 + 47 9D+1 0.00009 0.00000 0.00000 0.03350 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00153 -0.00266 0.00000 -0.00058 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.66067 -0.48392 -0.45916 0.06711 0.12568 + 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01173 -0.01827 + 2 2S 0.00000 0.00000 0.00000 0.05775 0.08708 + 3 3S 0.00000 0.00000 0.00000 -0.05662 -0.09017 + 4 4S 0.00000 0.00000 0.00000 -0.33145 -0.58815 + 5 5S 0.00000 0.00000 0.00000 -1.78276 2.98116 + 6 6PX 0.00000 -0.23397 0.00000 0.00000 0.00000 + 7 6PY -0.25824 0.00000 0.09006 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.08366 0.02232 + 9 7PX 0.00000 0.58646 0.00000 0.00000 0.00000 + 10 7PY 0.63444 0.00000 -0.23251 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.20650 -0.02917 + 12 8PX 0.00000 0.43675 0.00000 0.00000 0.00000 + 13 8PY 0.42125 0.00000 -0.21852 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.49146 -0.60450 + 15 9PX 0.00000 0.04753 0.00000 0.00000 0.00000 + 16 9PY 0.02259 0.00000 -0.02266 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 1.46283 -0.11945 + 18 10D 0 0.00000 0.00000 0.00000 0.07896 0.00360 + 19 10D+1 0.00000 0.02826 0.00000 0.00000 0.00000 + 20 10D-1 -0.02364 0.00000 -0.03805 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00142 0.00087 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.03967 0.13192 + 24 11D+1 0.00000 0.01531 0.00000 0.00000 0.00000 + 25 11D-1 0.00646 0.00000 0.00806 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00375 -0.00627 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00000 -0.04452 0.02163 + 29 2S 0.00000 0.00000 0.00000 0.11408 -0.02274 + 30 3S 0.00000 0.00000 0.00000 0.22794 -0.26020 + 31 4S 0.00000 0.00000 0.00000 1.98410 -1.58531 + 32 5PX 0.00000 -0.39790 0.00000 0.00000 0.00000 + 33 5PY 0.15212 0.00000 0.67710 0.00000 0.00000 + 34 5PZ 0.00000 0.00000 0.00000 0.18670 0.08473 + 35 6PX 0.00000 -0.29984 0.00000 0.00000 0.00000 + 36 6PY 0.10028 0.00000 0.44999 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.28811 -0.05877 + 38 7PX 0.00000 -0.06587 0.00000 0.00000 0.00000 + 39 7PY -0.00360 0.00000 0.03624 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.74748 -1.08201 + 41 8D 0 0.00000 0.00000 0.00000 -0.00363 0.00451 + 42 8D+1 0.00000 0.00040 0.00000 0.00000 0.00000 + 43 8D-1 0.01286 0.00000 0.00891 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 -0.00155 0.00089 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.03616 -0.05829 + 47 9D+1 0.00000 -0.00529 0.00000 0.00000 0.00000 + 48 9D-1 0.02693 0.00000 0.02525 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00299 -0.00246 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.12827 0.13138 0.18553 0.21421 0.22413 + 1 1 Cl 1S 0.00000 0.00000 0.01484 -0.01362 0.00000 + 2 2S 0.00000 0.00000 -0.01606 0.10462 0.00000 + 3 3S 0.00000 0.00000 0.15392 -0.01218 0.00000 + 4 4S 0.00000 0.00000 -0.17902 -1.02287 0.00000 + 5 5S 0.00000 0.00000 -1.99935 0.51963 0.00000 + 6 6PX 0.00000 0.06186 0.00000 0.00000 0.00000 + 7 6PY 0.06289 0.00000 0.00000 0.00000 0.00131 + 8 6PZ 0.00000 0.00000 0.15490 -0.04626 0.00000 + 9 7PX 0.00000 -0.13280 0.00000 0.00000 0.00000 + 10 7PY -0.13541 0.00000 0.00000 0.00000 0.00833 + 11 7PZ 0.00000 0.00000 -0.38188 0.12389 0.00000 + 12 8PX 0.00000 -0.45590 0.00000 0.00000 0.00000 + 13 8PY -0.45781 0.00000 0.00000 0.00000 -0.12540 + 14 8PZ 0.00000 0.00000 -0.25803 0.30409 0.00000 + 15 9PX 0.00000 1.37747 0.00000 0.00000 0.00000 + 16 9PY 1.36348 0.00000 0.00000 0.00000 -0.96778 + 17 9PZ 0.00000 0.00000 1.42330 -0.93581 0.00000 + 18 10D 0 0.00000 0.00000 -0.12035 -0.04933 0.00000 + 19 10D+1 0.00000 0.02038 0.00000 0.00000 0.00000 + 20 10D-1 0.02152 0.00000 0.00000 0.00000 -0.02639 + 21 10D+2 0.00000 0.00000 -0.00215 0.00074 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.30162 0.06433 0.00000 + 24 11D+1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 25 11D-1 0.00073 0.00000 0.00000 0.00000 0.08856 + 26 11D+2 0.00000 0.00000 -0.00672 -0.00873 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.04314 -0.02299 0.00000 + 29 2S 0.00000 0.00000 -0.08840 0.03596 0.00000 + 30 3S 0.00000 0.00000 -0.33513 0.15230 0.00000 + 31 4S 0.00000 0.00000 2.53599 -0.39352 0.00000 + 32 5PX 0.00000 -0.02112 0.00000 0.00000 0.00000 + 33 5PY -0.02067 0.00000 0.00000 0.00000 -0.14557 + 34 5PZ 0.00000 0.00000 -0.36495 0.01992 0.00000 + 35 6PX 0.00000 -0.00109 0.00000 0.00000 0.00000 + 36 6PY -0.00381 0.00000 0.00000 0.00000 -0.32278 + 37 6PZ 0.00000 0.00000 -0.21466 -0.04382 0.00000 + 38 7PX 0.00000 -0.25610 0.00000 0.00000 0.00000 + 39 7PY -0.23249 0.00000 0.00000 0.00000 1.71392 + 40 7PZ 0.00000 0.00000 0.99891 1.36641 0.00000 + 41 8D 0 0.00000 0.00000 -0.00808 -0.02074 0.00000 + 42 8D+1 0.00000 -0.00476 0.00000 0.00000 0.00000 + 43 8D-1 -0.00507 0.00000 0.00000 0.00000 -0.01365 + 44 8D+2 0.00000 0.00000 0.00121 -0.00061 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.09503 0.05271 0.00000 + 47 9D+1 0.00000 0.00164 0.00000 0.00000 0.00000 + 48 9D-1 0.00137 0.00000 0.00000 0.00000 0.04136 + 49 9D+2 0.00000 0.00000 -0.00262 -0.00120 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.23469 0.39169 0.43873 0.43884 0.51858 + 1 1 Cl 1S 0.00000 -0.00457 0.00000 0.00054 0.00000 + 2 2S 0.00000 0.09011 0.00000 0.00706 0.00000 + 3 3S 0.00000 0.07029 0.00000 0.01666 0.00000 + 4 4S 0.00000 -1.02294 0.00000 -0.08170 0.00000 + 5 5S 0.00000 -5.36664 0.00000 -0.22551 0.00000 + 6 6PX -0.00530 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.01594 + 8 6PZ 0.00000 -0.06391 0.00000 0.00017 0.00000 + 9 7PX 0.02548 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.05950 + 11 7PZ 0.00000 0.15998 0.00000 -0.00114 0.00000 + 12 8PX -0.11844 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00799 + 14 8PZ 0.00000 1.59594 0.00000 0.07631 0.00000 + 15 9PX -0.94839 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.40903 + 17 9PZ 0.00000 1.66984 0.00000 0.06781 0.00000 + 18 10D 0 0.00000 -0.00765 0.00000 -0.00169 0.00000 + 19 10D+1 -0.02551 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.17673 + 21 10D+2 0.00000 -0.00476 0.00000 0.13957 0.00000 + 22 10D-2 0.00000 0.00000 0.13966 0.00000 0.00000 + 23 11D 0 0.00000 -0.29036 0.00000 -0.01406 0.00000 + 24 11D+1 0.09060 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 1.07017 + 26 11D+2 0.00000 -0.03533 0.00000 0.88658 0.00000 + 27 11D-2 0.00000 0.00000 0.88741 0.00000 0.00000 + 28 2 O 1S 0.00000 0.05235 0.00000 0.00282 0.00000 + 29 2S 0.00000 -0.08754 0.00000 -0.00400 0.00000 + 30 3S 0.00000 -0.65924 0.00000 -0.03237 0.00000 + 31 4S 0.00000 7.09248 0.00000 0.32424 0.00000 + 32 5PX -0.16442 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.14296 + 34 5PZ 0.00000 0.13832 0.00000 0.00354 0.00000 + 35 6PX -0.33612 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.32774 + 37 6PZ 0.00000 0.79748 0.00000 0.03465 0.00000 + 38 7PX 1.70986 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.44049 + 40 7PZ 0.00000 2.17566 0.00000 0.11490 0.00000 + 41 8D 0 0.00000 -0.02519 0.00000 -0.00116 0.00000 + 42 8D+1 -0.01404 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02795 + 44 8D+2 0.00000 0.00267 0.00000 0.00584 0.00000 + 45 8D-2 0.00000 0.00000 0.00569 0.00000 0.00000 + 46 9D 0 0.00000 0.16225 0.00000 0.01321 0.00000 + 47 9D+1 0.04199 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00551 + 49 9D+2 0.00000 -0.01388 0.00000 0.07131 0.00000 + 50 9D-2 0.00000 0.00000 0.07188 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.53098 0.68771 0.86601 0.86616 0.87404 + 1 1 Cl 1S 0.00000 0.02369 -0.02032 0.00000 0.00000 + 2 2S 0.00000 -0.04390 0.12758 0.00000 0.00000 + 3 3S 0.00000 0.23246 -0.08888 0.00000 0.00000 + 4 4S 0.00000 0.00665 -1.57061 0.00000 0.00000 + 5 5S 0.00000 1.37230 -3.84537 0.00000 0.00000 + 6 6PX 0.02402 0.00000 0.00000 0.00000 0.29454 + 7 6PY 0.00000 0.00000 0.00000 0.29656 0.00000 + 8 6PZ 0.00000 0.15427 0.18689 0.00000 0.00000 + 9 7PX -0.07949 0.00000 0.00000 0.00000 -1.25423 + 10 7PY 0.00000 0.00000 0.00000 -1.25855 0.00000 + 11 7PZ 0.00000 -0.48858 -0.78785 0.00000 0.00000 + 12 8PX -0.02768 0.00000 0.00000 0.00000 1.73142 + 13 8PY 0.00000 0.00000 0.00000 1.72975 0.00000 + 14 8PZ 0.00000 -0.74352 3.70862 0.00000 0.00000 + 15 9PX -0.40638 0.00000 0.00000 0.00000 -0.56085 + 16 9PY 0.00000 0.00000 0.00000 -0.55827 0.00000 + 17 9PZ 0.00000 -0.74614 0.49299 0.00000 0.00000 + 18 10D 0 0.00000 0.05273 -0.06587 0.00000 0.00000 + 19 10D+1 0.17789 0.00000 0.00000 0.00000 0.00826 + 20 10D-1 0.00000 0.00000 0.00000 0.01562 0.00000 + 21 10D+2 0.00000 -0.00205 -0.00052 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 1.51223 -1.28379 0.00000 0.00000 + 24 11D+1 1.07267 0.00000 0.00000 0.00000 -0.25344 + 25 11D-1 0.00000 0.00000 0.00000 -0.26349 0.00000 + 26 11D+2 0.00000 -0.00278 -0.01694 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.05887 -0.03913 0.00000 0.00000 + 29 2S 0.00000 -0.07105 -0.14758 0.00000 0.00000 + 30 3S 0.00000 -1.23937 1.64948 0.00000 0.00000 + 31 4S 0.00000 -1.24673 4.50610 0.00000 0.00000 + 32 5PX 0.15457 0.00000 0.00000 0.00000 -0.07729 + 33 5PY 0.00000 0.00000 0.00000 -0.07616 0.00000 + 34 5PZ 0.00000 -0.24029 0.03423 0.00000 0.00000 + 35 6PX 0.33714 0.00000 0.00000 0.00000 -0.20136 + 36 6PY 0.00000 0.00000 0.00000 -0.19967 0.00000 + 37 6PZ 0.00000 -0.89482 1.43949 0.00000 0.00000 + 38 7PX 0.44242 0.00000 0.00000 0.00000 -0.09370 + 39 7PY 0.00000 0.00000 0.00000 -0.09936 0.00000 + 40 7PZ 0.00000 0.27820 1.57644 0.00000 0.00000 + 41 8D 0 0.00000 0.00756 0.00130 0.00000 0.00000 + 42 8D+1 -0.02839 0.00000 0.00000 0.00000 0.01202 + 43 8D-1 0.00000 0.00000 0.00000 0.01145 0.00000 + 44 8D+2 0.00000 0.00204 -0.00152 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.10226 0.73133 0.00000 0.00000 + 47 9D+1 0.01172 0.00000 0.00000 0.00000 -0.17444 + 48 9D-1 0.00000 0.00000 0.00000 -0.17870 0.00000 + 49 9D+2 0.00000 -0.00256 0.04081 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.98131 0.98169 1.08282 1.10891 1.13220 + 1 1 Cl 1S 0.00456 0.00000 -0.07521 0.00000 0.00000 + 2 2S 0.00966 0.00000 -0.28744 0.00000 0.00000 + 3 3S 0.07155 0.00000 -1.35842 0.00000 0.00000 + 4 4S -0.10531 0.00000 2.85596 0.00000 0.00000 + 5 5S 0.06055 0.00000 0.50901 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.04970 + 7 6PY 0.00000 0.00000 0.00000 0.05136 0.00000 + 8 6PZ -0.01581 0.00000 0.13078 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.17618 + 10 7PY 0.00000 0.00000 0.00000 -0.18367 0.00000 + 11 7PZ 0.07183 0.00000 -0.60530 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.49454 + 13 8PY 0.00000 0.00000 0.00000 -0.48204 0.00000 + 14 8PZ -0.11650 0.00000 -0.35340 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.35744 + 16 9PY 0.00000 0.00000 0.00000 -0.36086 0.00000 + 17 9PZ 0.02122 0.00000 -0.37251 0.00000 0.00000 + 18 10D 0 0.01423 0.00000 -0.30946 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.39013 + 20 10D-1 0.00000 0.00000 0.00000 -0.37262 0.00000 + 21 10D+2 -0.07434 0.00000 -0.00640 0.00000 0.00000 + 22 10D-2 0.00000 -0.07450 0.00000 0.00000 0.00000 + 23 11D 0 0.02368 0.00000 0.59433 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.06767 + 25 11D-1 0.00000 0.00000 0.00000 1.05605 0.00000 + 26 11D+2 -0.31659 0.00000 -0.01149 0.00000 0.00000 + 27 11D-2 0.00000 -0.31721 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00149 0.00000 0.01621 0.00000 0.00000 + 29 2S 0.02416 0.00000 -0.07263 0.00000 0.00000 + 30 3S -0.08821 0.00000 -0.31591 0.00000 0.00000 + 31 4S 0.01081 0.00000 -1.66692 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.24029 + 33 5PY 0.00000 0.00000 0.00000 0.24229 0.00000 + 34 5PZ 0.01032 0.00000 -0.29579 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.01510 + 36 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 6PZ -0.02873 0.00000 -0.21706 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.75826 + 39 7PY 0.00000 0.00000 0.00000 0.76113 0.00000 + 40 7PZ 0.01436 0.00000 -0.86294 0.00000 0.00000 + 41 8D 0 -0.00107 0.00000 0.00461 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00727 + 43 8D-1 0.00000 0.00000 0.00000 -0.00693 0.00000 + 44 8D+2 -0.02214 0.00000 -0.00123 0.00000 0.00000 + 45 8D-2 0.00000 -0.02225 0.00000 0.00000 0.00000 + 46 9D 0 0.02738 0.00000 -0.79075 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 1.18399 + 48 9D-1 0.00000 0.00000 0.00000 1.18622 0.00000 + 49 9D+2 1.04675 0.00000 0.05811 0.00000 0.00000 + 50 9D-2 0.00000 1.04932 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.31807 1.34768 1.34809 1.35000 1.35707 + 1 1 Cl 1S 0.00000 -0.01089 0.00000 0.00000 -0.10864 + 2 2S 0.00000 -0.05138 0.00000 0.00000 -0.49955 + 3 3S 0.00000 -0.21157 0.00000 0.00000 -2.09164 + 4 4S 0.00000 0.42199 0.00000 0.00000 4.05316 + 5 5S 0.00000 0.16446 0.00000 0.00000 1.70586 + 6 6PX 0.00000 0.00000 0.00000 -0.00446 0.00000 + 7 6PY 0.00191 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 -0.00572 0.00000 0.00000 -0.06805 + 9 7PX 0.00000 0.00000 0.00000 0.04296 0.00000 + 10 7PY 0.02473 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.03407 0.00000 0.00000 0.38965 + 12 8PX 0.00000 0.00000 0.00000 -0.27730 0.00000 + 13 8PY -0.29924 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 -0.26696 0.00000 0.00000 -2.64011 + 15 9PX 0.00000 0.00000 0.00000 0.02832 0.00000 + 16 9PY 0.02690 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -0.03417 0.00000 0.00000 -0.39265 + 18 10D 0 0.00000 0.06752 0.00000 0.00000 0.52016 + 19 10D+1 0.00000 0.00000 0.00000 -0.89240 0.00000 + 20 10D-1 -0.88241 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 1.22858 0.00000 0.00000 -0.12513 + 22 10D-2 0.00000 0.00000 1.23505 0.00000 0.00000 + 23 11D 0 0.00000 0.06312 0.00000 0.00000 0.72535 + 24 11D+1 0.00000 0.00000 0.00000 0.96425 0.00000 + 25 11D-1 0.97804 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.87896 0.00000 0.00000 0.09215 + 27 11D-2 0.00000 0.00000 -0.88385 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00687 0.00000 0.00000 0.06361 + 29 2S 0.00000 -0.02025 0.00000 0.00000 -0.21291 + 30 3S 0.00000 -0.11507 0.00000 0.00000 -1.13082 + 31 4S 0.00000 -0.31433 0.00000 0.00000 -3.13853 + 32 5PX 0.00000 0.00000 0.00000 -0.67496 0.00000 + 33 5PY -0.67464 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00000 0.01066 0.00000 0.00000 0.19597 + 35 6PX 0.00000 0.00000 0.00000 1.16725 0.00000 + 36 6PY 1.19631 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00000 -0.17742 0.00000 0.00000 -1.79861 + 38 7PX 0.00000 0.00000 0.00000 -0.18440 0.00000 + 39 7PY -0.17966 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00000 -0.09717 0.00000 0.00000 -0.88872 + 41 8D 0 0.00000 0.00030 0.00000 0.00000 -0.00770 + 42 8D+1 0.00000 0.00000 0.00000 0.02538 0.00000 + 43 8D-1 0.02519 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00376 0.00000 0.00000 0.00239 + 45 8D-2 0.00000 0.00000 0.00349 0.00000 0.00000 + 46 9D 0 0.00000 -0.00137 0.00000 0.00000 0.08302 + 47 9D+1 0.00000 0.00000 0.00000 -0.04241 0.00000 + 48 9D-1 -0.01034 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.11830 0.00000 0.00000 -0.01290 + 50 9D-2 0.00000 0.00000 0.11895 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.49365 1.49930 1.53099 1.72423 2.78623 + 1 1 Cl 1S 0.01770 0.00000 0.00000 -0.03475 0.02053 + 2 2S 0.10543 0.00000 0.00000 -0.07851 0.37493 + 3 3S 0.37461 0.00000 0.00000 -0.57999 0.74824 + 4 4S -0.57391 0.00000 0.00000 -0.69464 -4.41546 + 5 5S -1.38032 0.00000 0.00000 -1.97503 -1.69650 + 6 6PX 0.00000 0.00000 0.01794 0.00000 0.00000 + 7 6PY 0.00000 0.01906 0.00000 0.00000 0.00000 + 8 6PZ 0.05724 0.00000 0.00000 -0.12150 -0.17046 + 9 7PX 0.00000 0.00000 -0.04285 0.00000 0.00000 + 10 7PY 0.00000 -0.04450 0.00000 0.00000 0.00000 + 11 7PZ -0.32608 0.00000 0.00000 0.78833 0.99400 + 12 8PX 0.00000 0.00000 -0.61046 0.00000 0.00000 + 13 8PY 0.00000 -0.61206 0.00000 0.00000 0.00000 + 14 8PZ 1.16560 0.00000 0.00000 0.36809 3.25088 + 15 9PX 0.00000 0.00000 0.24579 0.00000 0.00000 + 16 9PY 0.00000 0.24730 0.00000 0.00000 0.00000 + 17 9PZ 0.56397 0.00000 0.00000 0.67178 0.20907 + 18 10D 0 1.11124 0.00000 0.00000 -0.42124 -0.69990 + 19 10D+1 0.00000 0.00000 0.82139 0.00000 0.00000 + 20 10D-1 0.00000 0.84043 0.00000 0.00000 0.00000 + 21 10D+2 -0.01643 0.00000 0.00000 0.00023 0.00064 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -1.31805 0.00000 0.00000 0.28834 -1.15901 + 24 11D+1 0.00000 0.00000 0.06611 0.00000 0.00000 + 25 11D-1 0.00000 0.04529 0.00000 0.00000 0.00000 + 26 11D+2 0.01136 0.00000 0.00000 0.00412 -0.00073 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.01391 0.00000 0.00000 -0.03779 -0.07106 + 29 2S -0.04191 0.00000 0.00000 0.90587 -2.11347 + 30 3S 0.76521 0.00000 0.00000 -1.48730 4.84343 + 31 4S 1.60100 0.00000 0.00000 3.30098 2.55884 + 32 5PX 0.00000 0.00000 -0.65941 0.00000 0.00000 + 33 5PY 0.00000 -0.64089 0.00000 0.00000 0.00000 + 34 5PZ -0.60635 0.00000 0.00000 -0.63019 -0.56521 + 35 6PX 0.00000 0.00000 1.19574 0.00000 0.00000 + 36 6PY 0.00000 1.17821 0.00000 0.00000 0.00000 + 37 6PZ 0.95428 0.00000 0.00000 1.56834 3.51091 + 38 7PX 0.00000 0.00000 -0.31319 0.00000 0.00000 + 39 7PY 0.00000 -0.31180 0.00000 0.00000 0.00000 + 40 7PZ 0.01830 0.00000 0.00000 0.78206 0.79131 + 41 8D 0 0.06572 0.00000 0.00000 -0.05114 -0.06807 + 42 8D+1 0.00000 0.00000 -0.02898 0.00000 0.00000 + 43 8D-1 0.00000 -0.02929 0.00000 0.00000 0.00000 + 44 8D+2 0.00077 0.00000 0.00000 -0.00244 0.00252 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.45980 0.00000 0.00000 1.07571 1.35096 + 47 9D+1 0.00000 0.00000 0.81423 0.00000 0.00000 + 48 9D-1 0.00000 0.80982 0.00000 0.00000 0.00000 + 49 9D+2 -0.00057 0.00000 0.00000 -0.01157 0.00160 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 3.46009 3.46677 3.56301 3.61353 3.61709 + 1 1 Cl 1S -0.00035 0.00000 0.00000 0.00000 -0.00278 + 2 2S 0.00613 0.00000 0.00000 0.00000 0.04215 + 3 3S 0.00675 0.00000 0.00000 0.00000 0.04159 + 4 4S 0.07802 0.00000 0.00000 0.00000 0.54711 + 5 5S 0.11095 0.00000 0.00000 0.00000 0.76686 + 6 6PX 0.00000 0.00000 0.00000 -0.00190 0.00000 + 7 6PY 0.00000 0.00000 -0.00183 0.00000 0.00000 + 8 6PZ -0.00506 0.00000 0.00000 0.00000 -0.03450 + 9 7PX 0.00000 0.00000 0.00000 0.03003 0.00000 + 10 7PY 0.00000 0.00000 0.02971 0.00000 0.00000 + 11 7PZ -0.00777 0.00000 0.00000 0.00000 -0.05343 + 12 8PX 0.00000 0.00000 0.00000 0.35948 0.00000 + 13 8PY 0.00000 0.00000 0.36068 0.00000 0.00000 + 14 8PZ -0.05492 0.00000 0.00000 0.00000 -0.38807 + 15 9PX 0.00000 0.00000 0.00000 0.06121 0.00000 + 16 9PY 0.00000 0.00000 0.06153 0.00000 0.00000 + 17 9PZ -0.02593 0.00000 0.00000 0.00000 -0.17765 + 18 10D 0 -0.02887 0.00000 0.00000 0.00000 -0.19298 + 19 10D+1 0.00000 0.00000 0.00000 0.02779 0.00000 + 20 10D-1 0.00000 0.00000 0.02820 0.00000 0.00000 + 21 10D+2 -0.02676 0.00000 0.00000 0.00000 0.00368 + 22 10D-2 0.00000 -0.02701 0.00000 0.00000 0.00000 + 23 11D 0 0.01981 0.00000 0.00000 0.00000 0.13928 + 24 11D+1 0.00000 0.00000 0.00000 -0.35298 0.00000 + 25 11D-1 0.00000 0.00000 -0.35442 0.00000 0.00000 + 26 11D+2 0.11609 0.00000 0.00000 0.00000 -0.01642 + 27 11D-2 0.00000 0.11724 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00072 0.00000 0.00000 0.00000 -0.00090 + 29 2S 0.00663 0.00000 0.00000 0.00000 -0.00697 + 30 3S -0.00516 0.00000 0.00000 0.00000 0.01128 + 31 4S -0.16773 0.00000 0.00000 0.00000 -1.16037 + 32 5PX 0.00000 0.00000 0.00000 0.04577 0.00000 + 33 5PY 0.00000 0.00000 0.04594 0.00000 0.00000 + 34 5PZ 0.01188 0.00000 0.00000 0.00000 0.08049 + 35 6PX 0.00000 0.00000 0.00000 -0.25241 0.00000 + 36 6PY 0.00000 0.00000 -0.25304 0.00000 0.00000 + 37 6PZ -0.04577 0.00000 0.00000 0.00000 -0.32573 + 38 7PX 0.00000 0.00000 0.00000 -0.20410 0.00000 + 39 7PY 0.00000 0.00000 -0.20499 0.00000 0.00000 + 40 7PZ -0.07066 0.00000 0.00000 0.00000 -0.48905 + 41 8D 0 0.17218 0.00000 0.00000 0.00000 1.21006 + 42 8D+1 0.00000 0.00000 0.00000 1.21417 0.00000 + 43 8D-1 0.00000 0.00000 1.21419 0.00000 0.00000 + 44 8D+2 1.16088 0.00000 0.00000 0.00000 -0.16515 + 45 8D-2 0.00000 1.17258 0.00000 0.00000 0.00000 + 46 9D 0 -0.11747 0.00000 0.00000 0.00000 -0.82228 + 47 9D+1 0.00000 0.00000 0.00000 -0.89071 0.00000 + 48 9D-1 0.00000 0.00000 -0.89184 0.00000 0.00000 + 49 9D+2 -0.61153 0.00000 0.00000 0.00000 0.08698 + 50 9D-2 0.00000 -0.61765 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08793 + 2 2S -0.31970 1.16514 + 3 3S 0.03458 -0.11660 0.27486 + 4 4S 0.04796 -0.17544 0.27196 0.31794 + 5 5S 0.00066 -0.00359 0.00442 0.02822 0.01255 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00299 0.01229 -0.01698 -0.05432 -0.02163 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00758 -0.03167 0.04026 0.12957 0.04861 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00507 -0.01789 0.03502 0.05129 0.01024 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00002 0.00033 0.00075 -0.00411 -0.00251 + 18 10D 0 -0.00031 0.00212 0.00026 -0.01688 -0.00899 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00005 0.00016 -0.00039 -0.00011 0.00014 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00072 0.00158 -0.00743 0.00187 0.00458 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00004 0.00011 -0.00017 0.00011 0.00014 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00038 -0.00303 0.00168 0.02898 0.01064 + 29 2S -0.00190 0.00898 -0.01156 -0.05271 -0.01688 + 30 3S -0.00408 0.01831 -0.02270 -0.08114 -0.02513 + 31 4S -0.00067 0.00420 0.00036 -0.01695 -0.00844 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00578 -0.01594 0.03973 -0.04385 -0.04555 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00237 -0.00418 0.01803 -0.05293 -0.03826 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ -0.00063 0.00299 -0.00141 -0.00732 -0.00313 + 41 8D 0 0.00090 -0.00299 0.00533 0.00044 -0.00253 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00001 -0.00003 0.00005 -0.00002 -0.00003 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00094 -0.00292 0.00472 -0.00476 -0.00495 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 -0.00012 0.00042 -0.00075 -0.00096 -0.00010 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.07555 + 7 6PY 0.00000 1.07439 + 8 6PZ 0.00000 0.00000 1.03632 + 9 7PX -0.18815 0.00000 0.00000 0.46635 + 10 7PY 0.00000 -0.18463 0.00000 0.00000 0.45657 + 11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000 + 12 8PX -0.12717 0.00000 0.00000 0.32130 0.00000 + 13 8PY 0.00000 -0.12665 0.00000 0.00000 0.31807 + 14 8PZ 0.00000 0.00000 -0.02205 0.00000 0.00000 + 15 9PX -0.01165 0.00000 0.00000 0.02749 0.00000 + 16 9PY 0.00000 -0.00849 0.00000 0.00000 0.01960 + 17 9PZ 0.00000 0.00000 0.00403 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01463 0.00000 0.00000 + 19 10D+1 -0.00125 0.00000 0.00000 0.00242 0.00000 + 20 10D-1 0.00000 0.00221 0.00000 0.00000 -0.00615 + 21 10D+2 0.00000 0.00000 -0.00020 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00666 0.00000 0.00000 + 24 11D+1 -0.00513 0.00000 0.00000 0.01347 0.00000 + 25 11D-1 0.00000 -0.00066 0.00000 0.00000 0.00222 + 26 11D+2 0.00000 0.00000 -0.00024 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00880 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.01928 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.01233 0.00000 0.00000 + 32 5PX 0.01522 0.00000 0.00000 -0.04486 0.00000 + 33 5PY 0.00000 0.02170 0.00000 0.00000 -0.06092 + 34 5PZ 0.00000 0.00000 0.08563 0.00000 0.00000 + 35 6PX 0.01714 0.00000 0.00000 -0.04773 0.00000 + 36 6PY 0.00000 0.01457 0.00000 0.00000 -0.04100 + 37 6PZ 0.00000 0.00000 0.07013 0.00000 0.00000 + 38 7PX 0.01124 0.00000 0.00000 -0.02829 0.00000 + 39 7PY 0.00000 0.00429 0.00000 0.00000 -0.01071 + 40 7PZ 0.00000 0.00000 0.00580 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00410 0.00000 0.00000 + 42 8D+1 -0.00228 0.00000 0.00000 0.00565 0.00000 + 43 8D-1 0.00000 -0.00247 0.00000 0.00000 0.00609 + 44 8D+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00873 0.00000 0.00000 + 47 9D+1 -0.00352 0.00000 0.00000 0.00862 0.00000 + 48 9D-1 0.00000 -0.00461 0.00000 0.00000 0.01122 + 49 9D+2 0.00000 0.00000 0.00007 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.20369 + 12 8PX 0.00000 0.22545 + 13 8PY 0.00000 0.00000 0.22521 + 14 8PZ 0.05353 0.00000 0.00000 0.02134 + 15 9PX 0.00000 0.02055 0.00000 0.00000 0.00226 + 16 9PY 0.00000 0.00000 0.01446 0.00000 0.00000 + 17 9PZ -0.00947 0.00000 0.00000 -0.00176 0.00000 + 18 10D 0 -0.03504 0.00000 0.00000 -0.00736 0.00000 + 19 10D+1 0.00000 0.00481 0.00000 0.00000 0.00139 + 20 10D-1 0.00000 0.00000 -0.00164 0.00000 0.00000 + 21 10D+2 0.00050 0.00000 0.00000 0.00006 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.01585 0.00000 0.00000 0.00175 0.00000 + 24 11D+1 0.00000 0.00908 0.00000 0.00000 0.00071 + 25 11D-1 0.00000 0.00000 0.00096 0.00000 0.00000 + 26 11D+2 0.00055 0.00000 0.00000 0.00010 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.01020 0.00000 0.00000 -0.01715 0.00000 + 29 2S -0.01143 0.00000 0.00000 0.03114 0.00000 + 30 3S -0.03373 0.00000 0.00000 0.03213 0.00000 + 31 4S -0.02651 0.00000 0.00000 -0.00156 0.00000 + 32 5PX 0.00000 -0.07345 0.00000 0.00000 -0.01951 + 33 5PY 0.00000 0.00000 -0.08388 0.00000 0.00000 + 34 5PZ -0.19956 0.00000 0.00000 -0.05410 0.00000 + 35 6PX 0.00000 -0.06276 0.00000 0.00000 -0.01466 + 36 6PY 0.00000 0.00000 -0.05609 0.00000 0.00000 + 37 6PZ -0.16162 0.00000 0.00000 -0.04109 0.00000 + 38 7PX 0.00000 -0.02327 0.00000 0.00000 -0.00316 + 39 7PY 0.00000 0.00000 -0.00944 0.00000 0.00000 + 40 7PZ -0.01285 0.00000 0.00000 -0.00316 0.00000 + 41 8D 0 -0.00998 0.00000 0.00000 -0.00193 0.00000 + 42 8D+1 0.00000 0.00306 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00347 0.00000 0.00000 + 44 8D+2 -0.00008 0.00000 0.00000 0.00002 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.01919 0.00000 0.00000 -0.00377 0.00000 + 47 9D+1 0.00000 0.00393 0.00000 0.00000 -0.00029 + 48 9D-1 0.00000 0.00000 0.00583 0.00000 0.00000 + 49 9D+2 -0.00012 0.00000 0.00000 0.00010 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00102 + 17 9PZ 0.00000 0.00051 + 18 10D 0 0.00000 0.00181 0.00650 + 19 10D+1 0.00000 0.00000 0.00000 0.00244 + 20 10D-1 0.00033 0.00000 0.00000 0.00000 0.00201 + 21 10D+2 0.00000 -0.00003 -0.00011 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00098 -0.00335 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00009 0.00000 + 25 11D-1 -0.00004 0.00000 0.00000 0.00000 -0.00046 + 26 11D+2 0.00000 -0.00003 -0.00011 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 -0.00205 -0.00529 0.00000 0.00000 + 29 2S 0.00000 0.00383 0.01000 0.00000 0.00000 + 30 3S 0.00000 0.00551 0.01539 0.00000 0.00000 + 31 4S 0.00000 0.00176 0.00586 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 -0.03304 0.00000 + 33 5PY -0.01191 0.00000 0.00000 0.00000 -0.02936 + 34 5PZ 0.00000 0.00920 0.03436 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 -0.02329 0.00000 + 36 6PY -0.00793 0.00000 0.00000 0.00000 -0.01949 + 37 6PZ 0.00000 0.00770 0.02839 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 -0.00306 0.00000 + 39 7PY -0.00090 0.00000 0.00000 0.00000 -0.00129 + 40 7PZ 0.00000 0.00062 0.00227 0.00000 0.00000 + 41 8D 0 0.00000 0.00054 0.00192 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 -0.00062 0.00000 + 43 8D-1 0.00009 0.00000 0.00000 0.00000 -0.00064 + 44 8D+2 0.00000 0.00001 0.00002 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00102 0.00365 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 -0.00150 0.00000 + 48 9D-1 0.00004 0.00000 0.00000 0.00000 -0.00160 + 49 9D+2 0.00000 0.00002 0.00005 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00007 0.00000 0.00207 + 24 11D+1 0.00000 0.00000 0.00000 0.00040 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00011 + 26 11D+2 0.00000 0.00000 0.00006 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00011 0.00000 0.00712 0.00000 0.00000 + 29 2S -0.00021 0.00000 -0.01054 0.00000 0.00000 + 30 3S -0.00030 0.00000 -0.01417 0.00000 0.00000 + 31 4S -0.00010 0.00000 -0.00369 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00083 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00644 + 34 5PZ -0.00059 0.00000 -0.01611 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00011 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00428 + 37 6PZ -0.00047 0.00000 -0.01364 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 -0.00063 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00027 + 40 7PZ -0.00003 0.00000 -0.00108 0.00000 0.00000 + 41 8D 0 -0.00004 0.00000 -0.00107 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00021 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00015 + 44 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00007 0.00000 -0.00197 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00035 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00038 + 49 9D+2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 O 1S 0.00009 0.00000 1.04689 + 29 2S -0.00015 0.00000 -0.09697 0.24576 + 30 3S -0.00023 0.00000 -0.14604 0.29837 0.36505 + 31 4S -0.00009 0.00000 -0.01870 0.03539 0.04539 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ -0.00059 0.00000 0.01932 -0.05360 -0.04688 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ -0.00048 0.00000 -0.00262 -0.01511 -0.00330 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ -0.00004 0.00000 -0.00158 0.00147 0.00304 + 41 8D 0 -0.00003 0.00000 -0.00055 0.00045 0.00139 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00015 0.00025 0.00030 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00006 0.00000 -0.00390 0.00419 0.00683 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 -0.00063 0.00141 0.00173 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.00834 + 32 5PX 0.00000 0.44856 + 33 5PY 0.00000 0.00000 0.48161 + 34 5PZ 0.01895 0.00000 0.00000 0.23493 + 35 6PX 0.00000 0.31658 0.00000 0.00000 0.22398 + 36 6PY 0.00000 0.00000 0.31994 0.00000 0.00000 + 37 6PZ 0.01895 0.00000 0.00000 0.17895 0.00000 + 38 7PX 0.00000 0.04213 0.00000 0.00000 0.03057 + 39 7PY 0.00000 0.00000 0.02399 0.00000 0.00000 + 40 7PZ 0.00181 0.00000 0.00000 0.01271 0.00000 + 41 8D 0 0.00147 0.00000 0.00000 0.01192 0.00000 + 42 8D+1 0.00000 0.00818 0.00000 0.00000 0.00555 + 43 8D-1 0.00000 0.00000 0.00799 0.00000 0.00000 + 44 8D+2 0.00004 0.00000 0.00000 0.00004 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00315 0.00000 0.00000 0.02049 0.00000 + 47 9D+1 0.00000 0.02015 0.00000 0.00000 0.01385 + 48 9D-1 0.00000 0.00000 0.02119 0.00000 0.00000 + 49 9D+2 0.00019 0.00000 0.00000 -0.00044 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 6PY 0.21255 + 37 6PZ 0.00000 0.13973 + 38 7PX 0.00000 0.00000 0.00521 + 39 7PY 0.01594 0.00000 0.00000 0.00133 + 40 7PZ 0.00000 0.01033 0.00000 0.00000 0.00082 + 41 8D 0 0.00000 0.00928 0.00000 0.00000 0.00066 + 42 8D+1 0.00000 0.00000 0.00043 0.00000 0.00000 + 43 8D-1 0.00530 0.00000 0.00000 0.00028 0.00000 + 44 8D+2 0.00000 0.00005 0.00000 0.00000 0.00001 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.01653 0.00000 0.00000 0.00126 + 47 9D+1 0.00000 0.00000 0.00134 0.00000 0.00000 + 48 9D-1 0.01406 0.00000 0.00000 0.00082 0.00000 + 49 9D+2 0.00000 -0.00016 0.00000 0.00000 0.00001 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00069 + 42 8D+1 0.00000 0.00024 + 43 8D-1 0.00000 0.00000 0.00024 + 44 8D+2 0.00001 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00118 0.00000 0.00000 0.00001 0.00000 + 47 9D+1 0.00000 0.00052 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00057 0.00000 0.00000 + 49 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D 0 0.00214 + 47 9D+1 0.00000 0.00115 + 48 9D-1 0.00000 0.00000 0.00136 + 49 9D+2 0.00001 0.00000 0.00000 0.00001 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08793 + 2 2S -0.31970 1.16514 + 3 3S 0.03458 -0.11660 0.27486 + 4 4S 0.04796 -0.17544 0.27196 0.31794 + 5 5S 0.00066 -0.00359 0.00442 0.02822 0.01255 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00299 0.01229 -0.01698 -0.05432 -0.02163 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00758 -0.03167 0.04026 0.12957 0.04861 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00507 -0.01789 0.03502 0.05129 0.01024 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00002 0.00033 0.00075 -0.00411 -0.00251 + 18 10D 0 -0.00031 0.00212 0.00026 -0.01688 -0.00899 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00005 0.00016 -0.00039 -0.00011 0.00014 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00072 0.00158 -0.00743 0.00187 0.00458 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00004 0.00011 -0.00017 0.00011 0.00014 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00038 -0.00303 0.00168 0.02898 0.01064 + 29 2S -0.00190 0.00898 -0.01156 -0.05271 -0.01688 + 30 3S -0.00408 0.01831 -0.02270 -0.08114 -0.02513 + 31 4S -0.00067 0.00420 0.00036 -0.01695 -0.00844 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00578 -0.01594 0.03973 -0.04385 -0.04555 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00237 -0.00418 0.01803 -0.05293 -0.03826 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ -0.00063 0.00299 -0.00141 -0.00732 -0.00313 + 41 8D 0 0.00090 -0.00299 0.00533 0.00044 -0.00253 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00001 -0.00003 0.00005 -0.00002 -0.00003 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00094 -0.00292 0.00472 -0.00476 -0.00495 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 -0.00012 0.00042 -0.00075 -0.00096 -0.00010 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.07555 + 7 6PY 0.00000 1.06628 + 8 6PZ 0.00000 0.00000 1.03632 + 9 7PX -0.18815 0.00000 0.00000 0.46635 + 10 7PY 0.00000 -0.16369 0.00000 0.00000 0.40251 + 11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000 + 12 8PX -0.12717 0.00000 0.00000 0.32130 0.00000 + 13 8PY 0.00000 -0.10697 0.00000 0.00000 0.26726 + 14 8PZ 0.00000 0.00000 -0.02205 0.00000 0.00000 + 15 9PX -0.01165 0.00000 0.00000 0.02749 0.00000 + 16 9PY 0.00000 -0.00645 0.00000 0.00000 0.01433 + 17 9PZ 0.00000 0.00000 0.00403 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01463 0.00000 0.00000 + 19 10D+1 -0.00125 0.00000 0.00000 0.00242 0.00000 + 20 10D-1 0.00000 0.00564 0.00000 0.00000 -0.01500 + 21 10D+2 0.00000 0.00000 -0.00020 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00666 0.00000 0.00000 + 24 11D+1 -0.00513 0.00000 0.00000 0.01347 0.00000 + 25 11D-1 0.00000 -0.00138 0.00000 0.00000 0.00410 + 26 11D+2 0.00000 0.00000 -0.00024 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00880 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.01928 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.01233 0.00000 0.00000 + 32 5PX 0.01522 0.00000 0.00000 -0.04486 0.00000 + 33 5PY 0.00000 -0.03928 0.00000 0.00000 0.09651 + 34 5PZ 0.00000 0.00000 0.08563 0.00000 0.00000 + 35 6PX 0.01714 0.00000 0.00000 -0.04773 0.00000 + 36 6PY 0.00000 -0.02595 0.00000 0.00000 0.06362 + 37 6PZ 0.00000 0.00000 0.07013 0.00000 0.00000 + 38 7PX 0.01124 0.00000 0.00000 -0.02829 0.00000 + 39 7PY 0.00000 0.00102 0.00000 0.00000 -0.00229 + 40 7PZ 0.00000 0.00000 0.00580 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00410 0.00000 0.00000 + 42 8D+1 -0.00228 0.00000 0.00000 0.00565 0.00000 + 43 8D-1 0.00000 -0.00327 0.00000 0.00000 0.00816 + 44 8D+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00873 0.00000 0.00000 + 47 9D+1 -0.00352 0.00000 0.00000 0.00862 0.00000 + 48 9D-1 0.00000 -0.00688 0.00000 0.00000 0.01709 + 49 9D+2 0.00000 0.00000 0.00007 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.20369 + 12 8PX 0.00000 0.22545 + 13 8PY 0.00000 0.00000 0.17746 + 14 8PZ 0.05353 0.00000 0.00000 0.02134 + 15 9PX 0.00000 0.02055 0.00000 0.00000 0.00226 + 16 9PY 0.00000 0.00000 0.00951 0.00000 0.00000 + 17 9PZ -0.00947 0.00000 0.00000 -0.00176 0.00000 + 18 10D 0 -0.03504 0.00000 0.00000 -0.00736 0.00000 + 19 10D+1 0.00000 0.00481 0.00000 0.00000 0.00139 + 20 10D-1 0.00000 0.00000 -0.00996 0.00000 0.00000 + 21 10D+2 0.00050 0.00000 0.00000 0.00006 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.01585 0.00000 0.00000 0.00175 0.00000 + 24 11D+1 0.00000 0.00908 0.00000 0.00000 0.00071 + 25 11D-1 0.00000 0.00000 0.00272 0.00000 0.00000 + 26 11D+2 0.00055 0.00000 0.00000 0.00010 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.01020 0.00000 0.00000 -0.01715 0.00000 + 29 2S -0.01143 0.00000 0.00000 0.03114 0.00000 + 30 3S -0.03373 0.00000 0.00000 0.03213 0.00000 + 31 4S -0.02651 0.00000 0.00000 -0.00156 0.00000 + 32 5PX 0.00000 -0.07345 0.00000 0.00000 -0.01951 + 33 5PY 0.00000 0.00000 0.06408 0.00000 0.00000 + 34 5PZ -0.19956 0.00000 0.00000 -0.05410 0.00000 + 35 6PX 0.00000 -0.06276 0.00000 0.00000 -0.01466 + 36 6PY 0.00000 0.00000 0.04224 0.00000 0.00000 + 37 6PZ -0.16162 0.00000 0.00000 -0.04109 0.00000 + 38 7PX 0.00000 -0.02327 0.00000 0.00000 -0.00316 + 39 7PY 0.00000 0.00000 -0.00152 0.00000 0.00000 + 40 7PZ -0.01285 0.00000 0.00000 -0.00316 0.00000 + 41 8D 0 -0.00998 0.00000 0.00000 -0.00193 0.00000 + 42 8D+1 0.00000 0.00306 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00542 0.00000 0.00000 + 44 8D+2 -0.00008 0.00000 0.00000 0.00002 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.01919 0.00000 0.00000 -0.00377 0.00000 + 47 9D+1 0.00000 0.00393 0.00000 0.00000 -0.00029 + 48 9D-1 0.00000 0.00000 0.01135 0.00000 0.00000 + 49 9D+2 -0.00012 0.00000 0.00000 0.00010 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00051 + 17 9PZ 0.00000 0.00051 + 18 10D 0 0.00000 0.00181 0.00650 + 19 10D+1 0.00000 0.00000 0.00000 0.00244 + 20 10D-1 -0.00053 0.00000 0.00000 0.00000 0.00056 + 21 10D+2 0.00000 -0.00003 -0.00011 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00098 -0.00335 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00009 0.00000 + 25 11D-1 0.00015 0.00000 0.00000 0.00000 -0.00015 + 26 11D+2 0.00000 -0.00003 -0.00011 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 -0.00205 -0.00529 0.00000 0.00000 + 29 2S 0.00000 0.00383 0.01000 0.00000 0.00000 + 30 3S 0.00000 0.00551 0.01539 0.00000 0.00000 + 31 4S 0.00000 0.00176 0.00586 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 -0.03304 0.00000 + 33 5PY 0.00344 0.00000 0.00000 0.00000 -0.00360 + 34 5PZ 0.00000 0.00920 0.03436 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 -0.02329 0.00000 + 36 6PY 0.00226 0.00000 0.00000 0.00000 -0.00237 + 37 6PZ 0.00000 0.00770 0.02839 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 -0.00306 0.00000 + 39 7PY -0.00008 0.00000 0.00000 0.00000 0.00009 + 40 7PZ 0.00000 0.00062 0.00227 0.00000 0.00000 + 41 8D 0 0.00000 0.00054 0.00192 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 -0.00062 0.00000 + 43 8D-1 0.00029 0.00000 0.00000 0.00000 -0.00030 + 44 8D+2 0.00000 0.00001 0.00002 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00102 0.00365 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 -0.00150 0.00000 + 48 9D-1 0.00061 0.00000 0.00000 0.00000 -0.00064 + 49 9D+2 0.00000 0.00002 0.00005 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00007 0.00000 0.00207 + 24 11D+1 0.00000 0.00000 0.00000 0.00040 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 26 11D+2 0.00000 0.00000 0.00006 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00011 0.00000 0.00712 0.00000 0.00000 + 29 2S -0.00021 0.00000 -0.01054 0.00000 0.00000 + 30 3S -0.00030 0.00000 -0.01417 0.00000 0.00000 + 31 4S -0.00010 0.00000 -0.00369 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00083 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00098 + 34 5PZ -0.00059 0.00000 -0.01611 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00011 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00065 + 37 6PZ -0.00047 0.00000 -0.01364 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 -0.00063 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 40 7PZ -0.00003 0.00000 -0.00108 0.00000 0.00000 + 41 8D 0 -0.00004 0.00000 -0.00107 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00021 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00008 + 44 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00007 0.00000 -0.00197 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00035 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00017 + 49 9D+2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 O 1S 0.00009 0.00000 1.04689 + 29 2S -0.00015 0.00000 -0.09697 0.24576 + 30 3S -0.00023 0.00000 -0.14604 0.29837 0.36505 + 31 4S -0.00009 0.00000 -0.01870 0.03539 0.04539 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ -0.00059 0.00000 0.01932 -0.05360 -0.04688 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ -0.00048 0.00000 -0.00262 -0.01511 -0.00330 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ -0.00004 0.00000 -0.00158 0.00147 0.00304 + 41 8D 0 -0.00003 0.00000 -0.00055 0.00045 0.00139 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00015 0.00025 0.00030 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00006 0.00000 -0.00390 0.00419 0.00683 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 -0.00063 0.00141 0.00173 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.00834 + 32 5PX 0.00000 0.44856 + 33 5PY 0.00000 0.00000 0.02314 + 34 5PZ 0.01895 0.00000 0.00000 0.23493 + 35 6PX 0.00000 0.31658 0.00000 0.00000 0.22398 + 36 6PY 0.00000 0.00000 0.01526 0.00000 0.00000 + 37 6PZ 0.01895 0.00000 0.00000 0.17895 0.00000 + 38 7PX 0.00000 0.04213 0.00000 0.00000 0.03057 + 39 7PY 0.00000 0.00000 -0.00055 0.00000 0.00000 + 40 7PZ 0.00181 0.00000 0.00000 0.01271 0.00000 + 41 8D 0 0.00147 0.00000 0.00000 0.01192 0.00000 + 42 8D+1 0.00000 0.00818 0.00000 0.00000 0.00555 + 43 8D-1 0.00000 0.00000 0.00196 0.00000 0.00000 + 44 8D+2 0.00004 0.00000 0.00000 0.00004 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00315 0.00000 0.00000 0.02049 0.00000 + 47 9D+1 0.00000 0.02015 0.00000 0.00000 0.01385 + 48 9D-1 0.00000 0.00000 0.00410 0.00000 0.00000 + 49 9D+2 0.00019 0.00000 0.00000 -0.00044 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 6PY 0.01006 + 37 6PZ 0.00000 0.13973 + 38 7PX 0.00000 0.00000 0.00521 + 39 7PY -0.00036 0.00000 0.00000 0.00001 + 40 7PZ 0.00000 0.01033 0.00000 0.00000 0.00082 + 41 8D 0 0.00000 0.00928 0.00000 0.00000 0.00066 + 42 8D+1 0.00000 0.00000 0.00043 0.00000 0.00000 + 43 8D-1 0.00129 0.00000 0.00000 -0.00005 0.00000 + 44 8D+2 0.00000 0.00005 0.00000 0.00000 0.00001 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.01653 0.00000 0.00000 0.00126 + 47 9D+1 0.00000 0.00000 0.00134 0.00000 0.00000 + 48 9D-1 0.00270 0.00000 0.00000 -0.00010 0.00000 + 49 9D+2 0.00000 -0.00016 0.00000 0.00000 0.00001 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00069 + 42 8D+1 0.00000 0.00024 + 43 8D-1 0.00000 0.00000 0.00017 + 44 8D+2 0.00001 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00118 0.00000 0.00000 0.00001 0.00000 + 47 9D+1 0.00000 0.00052 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00035 0.00000 0.00000 + 49 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D 0 0.00214 + 47 9D+1 0.00000 0.00115 + 48 9D-1 0.00000 0.00000 0.00073 + 49 9D+2 0.00001 0.00000 0.00000 0.00001 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17586 + 2 2S -0.17663 2.33027 + 3 3S -0.00363 -0.03860 0.54973 + 4 4S 0.00444 -0.10793 0.45885 0.63588 + 5 5S 0.00003 -0.00099 0.00442 0.04444 0.02511 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00001 0.00140 0.00071 + 29 2S 0.00000 0.00002 -0.00117 -0.01590 -0.00658 + 30 3S -0.00003 0.00124 -0.00824 -0.05368 -0.02051 + 31 4S -0.00002 0.00069 0.00022 -0.01762 -0.01221 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00000 -0.00007 0.00587 -0.00970 -0.00458 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00008 -0.00095 0.01406 -0.04818 -0.01881 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ -0.00002 0.00075 -0.00121 -0.00888 -0.00346 + 41 8D 0 0.00000 -0.00003 0.00096 0.00006 -0.00005 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00005 -0.00095 0.00371 -0.00281 -0.00064 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.15111 + 7 6PY 0.00000 2.14067 + 8 6PZ 0.00000 0.00000 2.07263 + 9 7PX -0.12802 0.00000 0.00000 0.93271 + 10 7PY 0.00000 -0.11850 0.00000 0.00000 0.85909 + 11 7PZ 0.00000 0.00000 -0.05807 0.00000 0.00000 + 12 8PX -0.02278 0.00000 0.00000 0.39802 0.00000 + 13 8PY 0.00000 -0.02092 0.00000 0.00000 0.36254 + 14 8PZ 0.00000 0.00000 -0.00395 0.00000 0.00000 + 15 9PX -0.00049 0.00000 0.00000 0.01110 0.00000 + 16 9PY 0.00000 -0.00031 0.00000 0.00000 0.00685 + 17 9PZ 0.00000 0.00000 0.00017 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00094 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00041 0.00000 0.00000 + 32 5PX 0.00001 0.00000 0.00000 -0.00224 0.00000 + 33 5PY 0.00000 -0.00001 0.00000 0.00000 0.00089 + 34 5PZ 0.00000 0.00000 -0.00087 0.00000 0.00000 + 35 6PX 0.00056 0.00000 0.00000 -0.01495 0.00000 + 36 6PY 0.00000 -0.00019 0.00000 0.00000 0.00354 + 37 6PZ 0.00000 0.00000 -0.00809 0.00000 0.00000 + 38 7PX 0.00041 0.00000 0.00000 -0.00974 0.00000 + 39 7PY 0.00000 0.00010 0.00000 0.00000 -0.00224 + 40 7PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 -0.00008 0.00000 0.00000 + 42 8D+1 -0.00001 0.00000 0.00000 0.00061 0.00000 + 43 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00077 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 -0.00136 0.00000 0.00000 + 47 9D+1 -0.00028 0.00000 0.00000 0.00507 0.00000 + 48 9D-1 0.00000 -0.00046 0.00000 0.00000 0.00832 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.40738 + 12 8PX 0.00000 0.45089 + 13 8PY 0.00000 0.00000 0.40266 + 14 8PZ 0.06631 0.00000 0.00000 0.04269 + 15 9PX 0.00000 0.02603 0.00000 0.00000 0.00452 + 16 9PY 0.00000 0.00000 0.01519 0.00000 0.00000 + 17 9PZ -0.00382 0.00000 0.00000 -0.00223 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00022 0.00000 0.00000 0.00228 0.00000 + 29 2S 0.00245 0.00000 0.00000 -0.02182 0.00000 + 30 3S 0.01631 0.00000 0.00000 -0.03629 0.00000 + 31 4S 0.00821 0.00000 0.00000 0.00139 0.00000 + 32 5PX 0.00000 -0.01292 0.00000 0.00000 -0.00220 + 33 5PY 0.00000 0.00000 -0.00174 0.00000 0.00000 + 34 5PZ 0.05575 0.00000 0.00000 0.01491 0.00000 + 35 6PX 0.00000 -0.04569 0.00000 0.00000 -0.00849 + 36 6PY 0.00000 0.00000 -0.00504 0.00000 0.00000 + 37 6PZ 0.11850 0.00000 0.00000 0.02535 0.00000 + 38 7PX 0.00000 -0.02404 0.00000 0.00000 -0.00470 + 39 7PY 0.00000 0.00000 -0.00566 0.00000 0.00000 + 40 7PZ 0.00047 0.00000 0.00000 -0.00042 0.00000 + 41 8D 0 0.00298 0.00000 0.00000 0.00010 0.00000 + 42 8D+1 0.00000 0.00045 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00066 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.01168 0.00000 0.00000 -0.00004 0.00000 + 47 9D+1 0.00000 0.00285 0.00000 0.00000 -0.00006 + 48 9D-1 0.00000 0.00000 0.00622 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00153 + 17 9PZ 0.00000 0.00103 + 18 10D 0 0.00000 0.00000 0.01300 + 19 10D+1 0.00000 0.00000 0.00000 0.00487 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00257 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00398 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00010 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00036 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00017 -0.00021 0.00000 0.00000 + 29 2S 0.00000 -0.00174 0.00328 0.00000 0.00000 + 30 3S 0.00000 -0.00483 0.00644 0.00000 0.00000 + 31 4S 0.00000 -0.00210 0.00054 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00449 0.00000 + 33 5PY -0.00048 0.00000 0.00000 0.00000 0.00224 + 34 5PZ 0.00000 0.00020 0.01372 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.01027 0.00000 + 36 6PY -0.00164 0.00000 0.00000 0.00000 0.00482 + 37 6PZ 0.00000 0.00124 0.01026 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00048 0.00000 + 39 7PY -0.00073 0.00000 0.00000 0.00000 0.00009 + 40 7PZ 0.00000 0.00046 -0.00018 0.00000 0.00000 + 41 8D 0 0.00000 0.00001 0.00074 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00017 0.00000 + 43 8D-1 0.00001 0.00000 0.00000 0.00000 0.00013 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00015 0.00076 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00107 0.00000 + 48 9D-1 0.00007 0.00000 0.00000 0.00000 0.00080 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00413 + 24 11D+1 0.00000 0.00000 0.00000 0.00080 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00015 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00133 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00893 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.01406 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00129 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 -0.00031 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00140 + 34 5PZ 0.00000 0.00000 -0.00362 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 -0.00012 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00262 + 37 6PZ 0.00000 0.00000 -0.00062 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00039 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008 + 40 7PZ 0.00000 0.00000 0.00042 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00036 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 -0.00025 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00020 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 2.09379 + 29 2S 0.00000 0.00000 -0.04367 0.49152 + 30 3S 0.00000 0.00000 -0.05369 0.47275 0.73009 + 31 4S 0.00000 0.00000 -0.00262 0.02746 0.06624 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.01667 + 32 5PX 0.00000 0.89713 + 33 5PY 0.00000 0.00000 0.50475 + 34 5PZ 0.00000 0.00000 0.00000 0.46986 + 35 6PX 0.00000 0.31738 0.00000 0.00000 0.44797 + 36 6PY 0.00000 0.00000 0.16803 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.17940 0.00000 + 38 7PX 0.00000 0.01102 0.00000 0.00000 0.03490 + 39 7PY 0.00000 0.00000 0.00306 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.00332 0.00000 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 6PY 0.22260 + 37 6PZ 0.00000 0.27946 + 38 7PX 0.00000 0.00000 0.01043 + 39 7PY 0.00889 0.00000 0.00000 0.00134 + 40 7PZ 0.00000 0.01179 0.00000 0.00000 0.00164 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00138 + 42 8D+1 0.00000 0.00048 + 43 8D-1 0.00000 0.00000 0.00041 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00121 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00053 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00047 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D 0 0.00427 + 47 9D+1 0.00000 0.00230 + 48 9D-1 0.00000 0.00000 0.00209 + 49 9D+2 0.00000 0.00000 0.00000 0.00002 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00011 1.00005 1.00005 0.00000 + 2 2S 2.00684 1.00342 1.00342 0.00000 + 3 3S 0.98499 0.49250 0.49250 0.00000 + 4 4S 0.88037 0.44018 0.44018 0.00000 + 5 5S 0.00688 0.00344 0.00344 0.00000 + 6 6PX 2.00052 1.00026 1.00026 0.00000 + 7 6PY 2.00037 1.00020 1.00017 0.00003 + 8 6PZ 1.99895 0.99947 0.99947 0.00000 + 9 7PX 1.19256 0.59628 0.59628 0.00000 + 10 7PY 1.12126 0.58857 0.53269 0.05587 + 11 7PZ 0.62791 0.31396 0.31396 0.00000 + 12 8PX 0.77283 0.38641 0.38641 0.00000 + 13 8PY 0.75391 0.38973 0.36418 0.02556 + 14 8PZ 0.08828 0.04414 0.04414 0.00000 + 15 9PX 0.02572 0.01286 0.01286 0.00000 + 16 9PY 0.02048 0.01033 0.01015 0.00018 + 17 9PZ -0.01131 -0.00565 -0.00565 0.00000 + 18 10D 0 0.04436 0.02218 0.02218 0.00000 + 19 10D+1 0.02125 0.01063 0.01063 0.00000 + 20 10D-1 0.01028 0.00879 0.00150 0.00729 + 21 10D+2 0.00001 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.02625 -0.01313 -0.01313 0.00000 + 24 11D+1 0.00035 0.00018 0.00018 0.00000 + 25 11D-1 -0.00454 -0.00390 -0.00064 -0.00325 + 26 11D+2 0.00001 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 1.99929 0.99964 0.99964 0.00000 + 29 2S 0.89763 0.44881 0.44881 0.00000 + 30 3S 1.10079 0.55039 0.55039 0.00000 + 31 4S 0.08517 0.04259 0.04259 0.00000 + 32 5PX 1.21236 0.60618 0.60618 0.00000 + 33 5PY 0.67534 0.63634 0.03899 0.59735 + 34 5PZ 0.72418 0.36209 0.36209 0.00000 + 35 6PX 0.74184 0.37092 0.37092 0.00000 + 36 6PY 0.39840 0.35516 0.04324 0.31191 + 37 6PZ 0.56348 0.28174 0.28174 0.00000 + 38 7PX 0.01915 0.00958 0.00958 0.00000 + 39 7PY 0.00479 0.00627 -0.00148 0.00775 + 40 7PZ 0.00464 0.00232 0.00232 0.00000 + 41 8D 0 0.00728 0.00364 0.00364 0.00000 + 42 8D+1 0.00218 0.00109 0.00109 0.00000 + 43 8D-1 0.00240 0.00119 0.00121 -0.00002 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.01639 0.00819 0.00819 0.00000 + 47 9D+1 0.01123 0.00561 0.00561 0.00000 + 48 9D-1 0.01731 0.00732 0.00999 -0.00267 + 49 9D+2 0.00002 0.00001 0.00001 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.623428 -0.107300 + 2 O -0.107300 8.591172 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.165061 -0.079385 + 2 O -0.079385 0.993708 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.483872 0.085677 + 2 O -0.483872 0.914323 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.483872 0.085677 + 2 O -0.483872 0.914323 + Electronic spatial extent (au): = 88.4723 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.7174 Tot= 0.7174 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.3919 YY= -17.1706 ZZ= -17.1594 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8179 YY= 0.4033 ZZ= 0.4146 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4258 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7887 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5532 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.7180 YYYY= -17.0464 ZZZZ= -67.9910 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.9607 XXZZ= -16.3191 YYZZ= -14.3682 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.518827533427D+01 E-N=-1.361869747172D+03 KE= 5.342787919984D+02 + Symmetry A1 KE= 4.348142159060D+02 + Symmetry A2 KE= 1.408643465783D-36 + Symmetry B1 KE= 5.099404575406D+01 + Symmetry B2 KE= 4.847053033824D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.916890 137.134924 + 2 O -20.712517 29.213471 + 3 O -10.639351 21.783646 + 4 O -8.107376 20.619868 + 5 O -8.104756 20.652446 + 6 O -8.101757 20.657447 + 7 O -1.475353 2.831849 + 8 O -1.068027 3.295419 + 9 O -0.733588 2.238823 + 10 O -0.666618 2.527931 + 11 O -0.660671 2.225805 + 12 O -0.483923 2.600753 + 13 O -0.459161 2.714029 + 14 V 0.067114 0.753500 + 15 V 0.125680 0.394215 + 16 V 0.128268 0.265988 + 17 V 0.131380 0.261810 + 18 V 0.185532 1.892987 + 19 V 0.214205 0.459113 + 20 V 0.224132 0.352166 + 21 V 0.234691 0.385885 + 22 V 0.391692 0.851367 + 23 V 0.438730 0.764137 + 24 V 0.438840 0.763947 + 25 V 0.518580 1.007200 + 26 V 0.530981 1.032350 + 27 V 0.687715 2.140705 + 28 V 0.866012 2.165743 + 29 V 0.866156 3.246486 + 30 V 0.874045 3.215546 + 31 V 0.981313 1.232120 + 32 V 0.981687 1.221612 + 33 V 1.082821 2.801850 + 34 V 1.108908 1.662526 + 35 V 1.132199 1.668179 + 36 V 1.318074 3.013314 + 37 V 1.347677 2.414611 + 38 V 1.348085 2.404004 + 39 V 1.349997 3.035321 + 40 V 1.357070 3.477622 + 41 V 1.493651 3.420285 + 42 V 1.499302 2.983829 + 43 V 1.530990 3.027262 + 44 V 1.724233 3.968250 + 45 V 2.786228 5.555767 + 46 V 3.460086 4.795409 + 47 V 3.466768 4.790280 + 48 V 3.563012 4.929656 + 49 V 3.613530 4.930069 + 50 V 3.617089 5.041719 + Total kinetic energy from orbitals= 5.369928207070D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.321630 0.565961 -0.244331 + 2 Atom -1.812450 3.625334 -1.812884 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3216 -16.833 -6.007 -5.615 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -0.2443 -12.788 -4.563 -4.266 0.0000 0.0000 1.0000 + Bcc 0.5660 29.621 10.570 9.881 0.0000 1.0000 0.0000 + + Baa -1.8129 131.179 46.808 43.757 0.0000 0.0000 1.0000 + 2 O(17) Bbb -1.8125 131.148 46.797 43.746 1.0000 0.0000 0.0000 + Bcc 3.6253 -262.327 -93.605 -87.503 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:36:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1O1(2)\LOOS\05-Ap + r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gf + print\\G2\\0,2\Cl\O,1,1.59262773\\Version=ES64L-G09RevD.01\HF=-534.262 + 6927\MP2=-534.5850933\MP3=-534.6023726\PUHF=-534.2626927\PMP2-0=-534.5 + 850933\MP4SDQ=-534.6087697\CCSD=-534.6128779\CCSD(T)=-534.6243588\RMSD + =8.812e-10\PG=C*V [C*(O1Cl1)]\\@ + + + A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. + A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE + MEASUREMENTS ON PURE COMPOUNDS. + AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE + MEASUREMENTS ON IMPURE COMPOUNDS. + Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. + File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:36:44 2019. diff --git a/G09/Small_core/Molecules/avdz/ClO.xyz b/G09/Small_core/Molecules/avdz/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Small_core/Molecules/avdz/F2.inp b/G09/Small_core/Molecules/avdz/F2.inp new file mode 100644 index 0000000..7302d8b --- /dev/null +++ b/G09/Small_core/Molecules/avdz/F2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Small_core/Molecules/avdz/F2.out b/G09/Small_core/Molecules/avdz/F2.out new file mode 100644 index 0000000..a265f1a --- /dev/null +++ b/G09/Small_core/Molecules/avdz/F2.out @@ -0,0 +1,2038 @@ + Entering Gaussian System, Link 0=g09 + Input=F2.inp + Output=F2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7238.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7239. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:36:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + F 1 FF + Variables: + FF 1.38793 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 19 + AtmWgt= 18.9984033 18.9984033 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.6288670 + AtZNuc= 9.0000000 9.0000000 + Leave Link 101 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.387925 + --------------------------------------------------------------------- + Stoichiometry F2 + Framework group D*H[C*(F.F)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.693963 + 2 9 0 0.000000 0.000000 -0.693963 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 + Leave Link 202 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773 + 0.9863000000D-01 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773 + 0.8502000000D-01 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773 + 0.4640000000D+00 0.1000000000D+01 + Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.311399203773 + 0.9863000000D-01 0.1000000000D+01 + Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.311399203773 + 0.8502000000D-01 0.1000000000D+01 + Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.311399203773 + 0.4640000000D+00 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 5 symmetry adapted cartesian basis functions of B2G symmetry. + There are 5 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 13 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 30.8830445249 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 4.84D-03 NBF= 11 2 5 5 2 11 5 5 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 + Leave Link 302 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -198.661263601244 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG) + (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) + (PIU) (PIU) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 15:36:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456381. + IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641 + LenX= 33366641 LenY= 33363700 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -198.674615870642 + DIIS: error= 4.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -198.674615870642 IErMin= 1 ErrMin= 4.47D-02 + ErrMax= 4.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-02 BMatP= 6.82D-02 + IDIUse=3 WtCom= 5.53D-01 WtEn= 4.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.744 Goal= None Shift= 0.000 + GapD= 0.744 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.99D-03 MaxDP=2.66D-02 OVMax= 3.72D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -198.699503521372 Delta-E= -0.024887650731 Rises=F Damp=F + DIIS: error= 8.50D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -198.699503521372 IErMin= 2 ErrMin= 8.50D-03 + ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 6.82D-02 + IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 + Coeff-Com: 0.421D-01 0.958D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.385D-01 0.961D+00 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=7.49D-04 MaxDP=8.21D-03 DE=-2.49D-02 OVMax= 1.10D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -198.700979658946 Delta-E= -0.001476137573 Rises=F Damp=F + DIIS: error= 2.04D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -198.700979658946 IErMin= 3 ErrMin= 2.04D-03 + ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.46D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 + Coeff-Com: -0.280D-01 0.151D+00 0.877D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.274D-01 0.148D+00 0.880D+00 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=2.11D-04 MaxDP=2.48D-03 DE=-1.48D-03 OVMax= 3.19D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -198.701123096641 Delta-E= -0.000143437695 Rises=F Damp=F + DIIS: error= 5.31D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -198.701123096641 IErMin= 4 ErrMin= 5.31D-04 + ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 1.97D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03 + Coeff-Com: -0.328D-03-0.338D-01 0.196D-02 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.326D-03-0.336D-01 0.195D-02 0.103D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=3.81D-05 MaxDP=4.30D-04 DE=-1.43D-04 OVMax= 6.07D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -198.701126678426 Delta-E= -0.000003581785 Rises=F Damp=F + DIIS: error= 4.25D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -198.701126678426 IErMin= 5 ErrMin= 4.25D-05 + ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 4.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00 + Coeff: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=5.63D-06 MaxDP=4.21D-05 DE=-3.58D-06 OVMax= 9.40D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -198.701126749142 Delta-E= -0.000000070716 Rises=F Damp=F + DIIS: error= 7.96D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -198.701126749142 IErMin= 6 ErrMin= 7.96D-06 + ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01 + Coeff: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=9.72D-06 DE=-7.07D-08 OVMax= 2.61D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -198.701126751640 Delta-E= -0.000000002498 Rises=F Damp=F + DIIS: error= 5.87D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -198.701126751640 IErMin= 7 ErrMin= 5.87D-07 + ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 1.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00 + Coeff: 0.121D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=4.78D-08 MaxDP=3.32D-07 DE=-2.50D-09 OVMax= 1.11D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -198.701126751646 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.52D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -198.701126751646 IErMin= 8 ErrMin= 3.52D-08 + ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-14 BMatP= 6.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01 + Coeff-Com: -0.267D+00 0.123D+01 + Coeff: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01 + Coeff: -0.267D+00 0.123D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=4.41D-09 MaxDP=4.71D-08 DE=-6.31D-12 OVMax= 1.03D-07 + + SCF Done: E(ROHF) = -198.701126752 A.U. after 8 cycles + NFock= 8 Conv=0.44D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.984731572911D+02 PE=-5.378182016503D+02 EE= 1.097608730827D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:36:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 46 NOA= 9 NOB= 9 NVA= 37 NVB= 37 + Singles contribution to E2= -0.1119166736D-14 + Leave Link 801 at Fri Apr 5 15:36:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33344605 + LASXX= 48629 LTotXX= 48629 LenRXX= 103596 + LTotAB= 54967 MaxLAS= 301392 LenRXY= 0 + NonZer= 152225 LenScr= 720896 LnRSAI= 301392 + LnScr1= 786432 LExtra= 0 Total= 1912316 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33344605 + LASXX= 48629 LTotXX= 48629 LenRXX= 84034 + LTotAB= 35405 MaxLAS= 301392 LenRXY= 0 + NonZer= 132663 LenScr= 720896 LnRSAI= 301392 + LnScr1= 786432 LExtra= 0 Total= 1892754 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1294800033D-01 E2= -0.5665495104D-01 + alpha-beta T2 = 0.7726285156D-01 E2= -0.3160537110D+00 + beta-beta T2 = 0.1294800033D-01 E2= -0.5665495104D-01 + ANorm= 0.1050313692D+01 + E2 = -0.4293636131D+00 EUMP2 = -0.19913049036478D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19870112675D+03 E(PMP2)= -0.19913049036D+03 + Leave Link 804 at Fri Apr 5 15:36:46 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.81826272D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.6717786D-02 conv= 1.00D-05. + RLE energy= -0.4213780728 + E3= -0.45752844D-04 EROMP3= -0.19913053612D+03 + E4(SDQ)= -0.79626719D-02 ROMP4(SDQ)= -0.19913849879D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.42122674 E(Corr)= -199.12235349 + NORM(A)= 0.10474998D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.3616813D-01 conv= 1.00D-05. + RLE energy= -0.4213206529 + DE(Corr)= -0.42112356 E(CORR)= -199.12225031 Delta= 1.03D-04 + NORM(A)= 0.10474869D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.2373660D-01 conv= 1.00D-05. + RLE energy= -0.4279773582 + DE(Corr)= -0.42463211 E(CORR)= -199.12575886 Delta=-3.51D-03 + NORM(A)= 0.10504484D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.2798337D-01 conv= 1.00D-05. + RLE energy= -0.4367538723 + DE(Corr)= -0.42804169 E(CORR)= -199.12916844 Delta=-3.41D-03 + NORM(A)= 0.10581351D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.9809974D-02 conv= 1.00D-05. + RLE energy= -0.4361171212 + DE(Corr)= -0.43702787 E(CORR)= -199.13815462 Delta=-8.99D-03 + NORM(A)= 0.10575314D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.9078615D-03 conv= 1.00D-05. + RLE energy= -0.4363083006 + DE(Corr)= -0.43605187 E(CORR)= -199.13717862 Delta= 9.76D-04 + NORM(A)= 0.10578070D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.6193577D-03 conv= 1.00D-05. + RLE energy= -0.4363018626 + DE(Corr)= -0.43630893 E(CORR)= -199.13743568 Delta=-2.57D-04 + NORM(A)= 0.10578132D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.3417502D-04 conv= 1.00D-05. + RLE energy= -0.4363118761 + DE(Corr)= -0.43631227 E(CORR)= -199.13743902 Delta=-3.34D-06 + NORM(A)= 0.10578141D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.1926400D-04 conv= 1.00D-05. + RLE energy= -0.4363087521 + DE(Corr)= -0.43630791 E(CORR)= -199.13743466 Delta= 4.36D-06 + NORM(A)= 0.10578136D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0928854D-04 conv= 1.00D-05. + RLE energy= -0.4363099538 + DE(Corr)= -0.43630915 E(CORR)= -199.13743590 Delta=-1.24D-06 + NORM(A)= 0.10578149D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.0931131D-05 conv= 1.00D-05. + RLE energy= -0.4363095780 + DE(Corr)= -0.43630942 E(CORR)= -199.13743617 Delta=-2.72D-07 + NORM(A)= 0.10578152D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.7504184D-05 conv= 1.00D-05. + RLE energy= -0.4363097651 + DE(Corr)= -0.43630975 E(CORR)= -199.13743650 Delta=-3.22D-07 + NORM(A)= 0.10578154D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 6.0852136D-06 conv= 1.00D-05. + RLE energy= -0.4363097992 + DE(Corr)= -0.43630977 E(CORR)= -199.13743652 Delta=-2.12D-08 + NORM(A)= 0.10578154D+01 + CI/CC converged in 13 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 6.09D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 10 10 -0.110868D+00 + Largest amplitude= 1.11D-01 + Time for triples= 97.50 seconds. + T4(CCSD)= -0.13295278D-01 + T5(CCSD)= 0.91512615D-03 + CCSD(T)= -0.19914981667D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:41:01 2019, MaxMem= 33554432 cpu: 107.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG) + (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) + (DLTU) (DLTU) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917 + Alpha occ. eigenvalues -- -0.81917 -0.76655 -0.66478 -0.66478 + Alpha virt. eigenvalues -- 0.07353 0.21189 0.21420 0.23383 0.23383 + Alpha virt. eigenvalues -- 0.29235 0.29235 0.31826 0.52403 1.17871 + Alpha virt. eigenvalues -- 1.17871 1.24707 1.24707 1.41236 1.48901 + Alpha virt. eigenvalues -- 1.48901 1.56123 1.56123 1.57075 1.57075 + Alpha virt. eigenvalues -- 1.59032 1.84002 2.06935 2.10360 2.10360 + Alpha virt. eigenvalues -- 2.35871 4.11838 4.74383 4.74383 4.76820 + Alpha virt. eigenvalues -- 4.82417 4.82417 4.83266 4.83266 4.91861 + Alpha virt. eigenvalues -- 4.91861 5.16750 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O + Eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917 + 1 1 F 1S 0.70508 0.70522 -0.15801 -0.16968 0.00000 + 2 2S 0.01033 0.01143 0.34291 0.37329 0.00000 + 3 3S -0.00223 -0.00662 0.34349 0.44297 0.00000 + 4 4S 0.00051 0.00008 0.00548 0.03270 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.47207 + 7 5PZ -0.00083 -0.00066 -0.06891 0.06588 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.28645 + 10 6PZ 0.00027 0.00428 -0.03509 -0.00331 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.01704 + 13 7PZ -0.00016 -0.00022 0.00495 -0.00166 0.00000 + 14 8D 0 -0.00008 -0.00018 0.00888 -0.00462 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00859 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00026 -0.00177 0.01096 0.01044 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01047 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.70508 -0.70522 -0.15801 0.16968 0.00000 + 25 2S 0.01033 -0.01143 0.34291 -0.37329 0.00000 + 26 3S -0.00223 0.00662 0.34349 -0.44297 0.00000 + 27 4S 0.00051 -0.00008 0.00548 -0.03270 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.47207 + 30 5PZ 0.00083 -0.00066 0.06891 0.06588 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.28645 + 33 6PZ -0.00027 0.00428 0.03509 -0.00331 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.01704 + 36 7PZ 0.00016 -0.00022 -0.00495 -0.00166 0.00000 + 37 8D 0 -0.00008 0.00018 0.00888 0.00462 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00859 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00026 0.00177 0.01096 -0.01044 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01047 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V + Eigenvalues -- -0.81917 -0.76655 -0.66478 -0.66478 0.07353 + 1 1 F 1S 0.00000 -0.03489 0.00000 0.00000 -0.05059 + 2 2S 0.00000 0.09522 0.00000 0.00000 0.12659 + 3 3S 0.00000 0.12972 0.00000 0.00000 0.23896 + 4 4S 0.00000 0.02999 0.00000 0.00000 1.42399 + 5 5PX 0.47207 0.00000 0.00000 0.51669 0.00000 + 6 5PY 0.00000 0.00000 0.51669 0.00000 0.00000 + 7 5PZ 0.00000 0.44369 0.00000 0.00000 -0.39687 + 8 6PX 0.28645 0.00000 0.00000 0.33875 0.00000 + 9 6PY 0.00000 0.00000 0.33875 0.00000 0.00000 + 10 6PZ 0.00000 0.28420 0.00000 0.00000 -0.39368 + 11 7PX 0.01704 0.00000 0.00000 0.04030 0.00000 + 12 7PY 0.00000 0.00000 0.04030 0.00000 0.00000 + 13 7PZ 0.00000 0.01275 0.00000 0.00000 -0.93748 + 14 8D 0 0.00000 -0.01839 0.00000 0.00000 -0.01125 + 15 8D+1 -0.00859 0.00000 0.00000 0.00065 0.00000 + 16 8D-1 0.00000 0.00000 0.00065 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.02775 0.00000 0.00000 0.00457 + 20 9D+1 -0.01047 0.00000 0.00000 -0.00181 0.00000 + 21 9D-1 0.00000 0.00000 -0.00181 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 -0.03489 0.00000 0.00000 0.05059 + 25 2S 0.00000 0.09522 0.00000 0.00000 -0.12659 + 26 3S 0.00000 0.12972 0.00000 0.00000 -0.23896 + 27 4S 0.00000 0.02999 0.00000 0.00000 -1.42399 + 28 5PX 0.47207 0.00000 0.00000 -0.51669 0.00000 + 29 5PY 0.00000 0.00000 -0.51669 0.00000 0.00000 + 30 5PZ 0.00000 -0.44369 0.00000 0.00000 -0.39687 + 31 6PX 0.28645 0.00000 0.00000 -0.33875 0.00000 + 32 6PY 0.00000 0.00000 -0.33875 0.00000 0.00000 + 33 6PZ 0.00000 -0.28420 0.00000 0.00000 -0.39368 + 34 7PX 0.01704 0.00000 0.00000 -0.04030 0.00000 + 35 7PY 0.00000 0.00000 -0.04030 0.00000 0.00000 + 36 7PZ 0.00000 -0.01275 0.00000 0.00000 -0.93748 + 37 8D 0 0.00000 -0.01839 0.00000 0.00000 0.01125 + 38 8D+1 0.00859 0.00000 0.00000 0.00065 0.00000 + 39 8D-1 0.00000 0.00000 0.00065 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.02775 0.00000 0.00000 -0.00457 + 43 9D+1 0.01047 0.00000 0.00000 -0.00181 0.00000 + 44 9D-1 0.00000 0.00000 -0.00181 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V + Eigenvalues -- 0.21189 0.21420 0.23383 0.23383 0.29235 + 1 1 F 1S 0.04285 0.01790 0.00000 0.00000 0.00000 + 2 2S -0.05498 -0.03113 0.00000 0.00000 0.00000 + 3 3S -0.44763 -0.18128 0.00000 0.00000 0.00000 + 4 4S 0.83658 3.29635 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.12425 0.00000 + 6 5PY 0.00000 0.00000 -0.12425 0.00000 -0.09909 + 7 5PZ -0.06936 0.34093 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.24513 0.00000 + 9 6PY 0.00000 0.00000 -0.24513 0.00000 -0.21617 + 10 6PZ -0.13732 0.28301 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.62546 0.00000 + 12 7PY 0.00000 0.00000 0.62546 0.00000 1.53796 + 13 7PZ 0.63835 -1.90564 0.00000 0.00000 0.00000 + 14 8D 0 0.00143 0.00015 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00266 0.00000 + 16 8D-1 0.00000 0.00000 0.00266 0.00000 0.00700 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00520 0.06852 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00339 0.00000 + 21 9D-1 0.00000 0.00000 0.00339 0.00000 -0.01388 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.04285 -0.01790 0.00000 0.00000 0.00000 + 25 2S -0.05498 0.03113 0.00000 0.00000 0.00000 + 26 3S -0.44763 0.18128 0.00000 0.00000 0.00000 + 27 4S 0.83658 -3.29635 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 -0.12425 0.00000 + 29 5PY 0.00000 0.00000 -0.12425 0.00000 0.09909 + 30 5PZ 0.06936 0.34093 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -0.24513 0.00000 + 32 6PY 0.00000 0.00000 -0.24513 0.00000 0.21617 + 33 6PZ 0.13732 0.28301 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.62546 0.00000 + 35 7PY 0.00000 0.00000 0.62546 0.00000 -1.53796 + 36 7PZ -0.63835 -1.90564 0.00000 0.00000 0.00000 + 37 8D 0 0.00143 -0.00015 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 -0.00266 0.00000 + 39 8D-1 0.00000 0.00000 -0.00266 0.00000 0.00700 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00520 -0.06852 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 -0.00339 0.00000 + 44 9D-1 0.00000 0.00000 -0.00339 0.00000 -0.01388 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.29235 0.31826 0.52403 1.17871 1.17871 + 1 1 F 1S 0.00000 -0.03475 0.03621 0.00000 0.00000 + 2 2S 0.00000 0.02385 -0.07533 0.00000 0.00000 + 3 3S 0.00000 0.50215 -0.51896 0.00000 0.00000 + 4 4S 0.00000 -0.24256 8.05301 0.00000 0.00000 + 5 5PX -0.09909 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.04387 -0.10135 0.00000 0.00000 + 8 6PX -0.21617 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.14758 -0.69988 0.00000 0.00000 + 11 7PX 1.53796 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.99279 -2.88421 0.00000 0.00000 + 14 8D 0 0.00000 0.02070 -0.01975 0.00000 0.00000 + 15 8D+1 0.00700 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.01368 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01368 + 19 9D 0 0.00000 -0.02900 0.20468 0.00000 0.00000 + 20 9D+1 -0.01388 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.65108 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.65108 + 24 2 F 1S 0.00000 -0.03475 -0.03621 0.00000 0.00000 + 25 2S 0.00000 0.02385 0.07533 0.00000 0.00000 + 26 3S 0.00000 0.50215 0.51896 0.00000 0.00000 + 27 4S 0.00000 -0.24256 -8.05301 0.00000 0.00000 + 28 5PX 0.09909 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.04387 -0.10135 0.00000 0.00000 + 31 6PX 0.21617 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.14758 -0.69988 0.00000 0.00000 + 34 7PX -1.53796 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -0.99279 -2.88421 0.00000 0.00000 + 37 8D 0 0.00000 0.02070 0.01975 0.00000 0.00000 + 38 8D+1 0.00700 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 -0.01368 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01368 + 42 9D 0 0.00000 -0.02900 -0.20468 0.00000 0.00000 + 43 9D+1 -0.01388 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.65108 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.65108 + 21 22 23 24 25 + (PIU)--V (PIU)--V (SGG)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 1.24707 1.24707 1.41236 1.48901 1.48901 + 1 1 F 1S 0.00000 0.00000 0.00805 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.01694 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.31106 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.05126 0.00000 0.00000 + 5 5PX 0.16136 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.16136 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.31531 0.00000 0.00000 + 8 6PX 0.01885 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.01885 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.56643 0.00000 0.00000 + 11 7PX 0.00608 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00608 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.57659 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.00892 0.00000 0.00000 + 15 8D+1 0.01062 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.01062 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01233 + 18 8D-2 0.00000 0.00000 0.00000 -0.01233 0.00000 + 19 9D 0 0.00000 0.00000 0.64684 0.00000 0.00000 + 20 9D+1 0.58682 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.58682 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.79919 + 23 9D-2 0.00000 0.00000 0.00000 0.79919 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00805 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.01694 0.00000 0.00000 + 26 3S 0.00000 0.00000 -0.31106 0.00000 0.00000 + 27 4S 0.00000 0.00000 0.05126 0.00000 0.00000 + 28 5PX 0.16136 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.16136 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.31531 0.00000 0.00000 + 31 6PX 0.01885 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.01885 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.56643 0.00000 0.00000 + 34 7PX 0.00608 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00608 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.57659 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00892 0.00000 0.00000 + 38 8D+1 -0.01062 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 -0.01062 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.01233 + 41 8D-2 0.00000 0.00000 0.00000 0.01233 0.00000 + 42 9D 0 0.00000 0.00000 0.64684 0.00000 0.00000 + 43 9D+1 -0.58682 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.58682 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.79919 + 46 9D-2 0.00000 0.00000 0.00000 -0.79919 0.00000 + 26 27 28 29 30 + (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 1.56123 1.56123 1.57075 1.57075 1.59032 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.01936 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.03243 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.29075 + 4 4S 0.00000 0.00000 0.00000 0.00000 1.14263 + 5 5PX -0.65083 0.00000 0.00000 0.51415 0.00000 + 6 5PY 0.00000 -0.65083 0.51415 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.48723 + 8 6PX 0.86010 0.00000 0.00000 -0.61527 0.00000 + 9 6PY 0.00000 0.86010 -0.61527 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.08957 + 11 7PX -0.29909 0.00000 0.00000 0.62834 0.00000 + 12 7PY 0.00000 -0.29909 0.62834 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.56164 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01456 + 15 8D+1 -0.00561 0.00000 0.00000 0.01158 0.00000 + 16 8D-1 0.00000 -0.00561 0.01158 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.78063 + 20 9D+1 0.17075 0.00000 0.00000 -0.59313 0.00000 + 21 9D-1 0.00000 0.17075 -0.59313 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.01936 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.03243 + 26 3S 0.00000 0.00000 0.00000 0.00000 -0.29075 + 27 4S 0.00000 0.00000 0.00000 0.00000 -1.14263 + 28 5PX -0.65083 0.00000 0.00000 -0.51415 0.00000 + 29 5PY 0.00000 -0.65083 -0.51415 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.48723 + 31 6PX 0.86010 0.00000 0.00000 0.61527 0.00000 + 32 6PY 0.00000 0.86010 0.61527 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.08957 + 34 7PX -0.29909 0.00000 0.00000 -0.62834 0.00000 + 35 7PY 0.00000 -0.29909 -0.62834 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.56164 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01456 + 38 8D+1 0.00561 0.00000 0.00000 0.01158 0.00000 + 39 8D-1 0.00000 0.00561 0.01158 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.78063 + 43 9D+1 -0.17075 0.00000 0.00000 -0.59313 0.00000 + 44 9D-1 0.00000 -0.17075 -0.59313 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (SGU)--V (SGG)--V (PIG)--V (PIG)--V (SGG)--V + Eigenvalues -- 1.84002 2.06935 2.10360 2.10360 2.35871 + 1 1 F 1S -0.08310 0.01889 0.00000 0.00000 -0.04488 + 2 2S 0.29954 -0.82238 0.00000 0.00000 0.92924 + 3 3S 0.85747 1.39864 0.00000 0.00000 -0.80511 + 4 4S 5.66588 -0.50386 0.00000 0.00000 0.18374 + 5 5PX 0.00000 0.00000 -0.41887 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.41887 0.00000 + 7 5PZ 0.41172 -0.48407 0.00000 0.00000 -0.48836 + 8 6PX 0.00000 0.00000 1.12657 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 1.12657 0.00000 + 10 6PZ -2.96506 0.50201 0.00000 0.00000 0.35676 + 11 7PX 0.00000 0.00000 -0.14422 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.14422 0.00000 + 13 7PZ -1.66822 0.00161 0.00000 0.00000 -0.11253 + 14 8D 0 -0.04108 -0.00365 0.00000 0.00000 -0.05662 + 15 8D+1 0.00000 0.00000 0.02773 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.02773 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 1.32774 -0.40875 0.00000 0.00000 -0.30620 + 20 9D+1 0.00000 0.00000 -1.09796 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -1.09796 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.08310 0.01889 0.00000 0.00000 -0.04488 + 25 2S -0.29954 -0.82238 0.00000 0.00000 0.92924 + 26 3S -0.85747 1.39864 0.00000 0.00000 -0.80511 + 27 4S -5.66588 -0.50386 0.00000 0.00000 0.18374 + 28 5PX 0.00000 0.00000 0.41887 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.41887 0.00000 + 30 5PZ 0.41172 0.48407 0.00000 0.00000 0.48836 + 31 6PX 0.00000 0.00000 -1.12657 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 -1.12657 0.00000 + 33 6PZ -2.96506 -0.50201 0.00000 0.00000 -0.35676 + 34 7PX 0.00000 0.00000 0.14422 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.14422 0.00000 + 36 7PZ -1.66822 -0.00161 0.00000 0.00000 0.11253 + 37 8D 0 0.04108 -0.00365 0.00000 0.00000 -0.05662 + 38 8D+1 0.00000 0.00000 0.02773 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.02773 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -1.32774 -0.40875 0.00000 0.00000 -0.30620 + 43 9D+1 0.00000 0.00000 -1.09796 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -1.09796 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (SGU)--V (DLTG)-- (DLTG)-- (SGG)--V (PIU)--V + Eigenvalues -- 4.11838 4.74383 4.74383 4.76820 4.82417 + 1 1 F 1S -0.10115 0.00000 0.00000 -0.00381 0.00000 + 2 2S -1.92678 0.00000 0.00000 0.13161 0.00000 + 3 3S 4.94557 0.00000 0.00000 0.21722 0.00000 + 4 4S 1.88588 0.00000 0.00000 -0.08981 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.00962 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.21679 0.00000 0.00000 -0.16273 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06973 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -4.14670 0.00000 0.00000 0.08714 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.01327 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.43178 0.00000 0.00000 0.17715 0.00000 + 14 8D 0 -0.08144 0.00000 0.00000 0.88404 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.84662 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.82153 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.82153 0.00000 0.00000 + 19 9D 0 1.92362 0.00000 0.00000 -0.71529 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.43114 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.37337 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.37337 0.00000 0.00000 + 24 2 F 1S 0.10115 0.00000 0.00000 -0.00381 0.00000 + 25 2S 1.92678 0.00000 0.00000 0.13161 0.00000 + 26 3S -4.94557 0.00000 0.00000 0.21722 0.00000 + 27 4S -1.88588 0.00000 0.00000 -0.08981 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00962 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.21679 0.00000 0.00000 0.16273 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.06973 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -4.14670 0.00000 0.00000 -0.08714 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.01327 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.43178 0.00000 0.00000 -0.17715 0.00000 + 37 8D 0 0.08144 0.00000 0.00000 0.88404 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.84662 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.82153 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.82153 0.00000 0.00000 + 42 9D 0 -1.92362 0.00000 0.00000 -0.71529 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.43114 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.37337 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.37337 0.00000 0.00000 + 41 42 43 44 45 + (PIU)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V + Eigenvalues -- 4.82417 4.83266 4.83266 4.91861 4.91861 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.02579 0.00000 + 6 5PY -0.00962 0.00000 0.00000 0.00000 -0.02579 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.26838 0.00000 + 9 6PY -0.06973 0.00000 0.00000 0.00000 0.26838 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.11914 0.00000 + 12 7PY 0.01327 0.00000 0.00000 0.00000 0.11914 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.85443 0.00000 + 16 8D-1 0.84662 0.00000 0.00000 0.00000 0.85443 + 17 8D+2 0.00000 0.83780 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.83780 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.72155 0.00000 + 21 9D-1 -0.43114 0.00000 0.00000 0.00000 -0.72155 + 22 9D+2 0.00000 -0.48859 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.48859 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.02579 0.00000 + 29 5PY -0.00962 0.00000 0.00000 0.00000 0.02579 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -0.26838 0.00000 + 32 6PY -0.06973 0.00000 0.00000 0.00000 -0.26838 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -0.11914 0.00000 + 35 7PY 0.01327 0.00000 0.00000 0.00000 -0.11914 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.85443 0.00000 + 39 8D-1 -0.84662 0.00000 0.00000 0.00000 0.85443 + 40 8D+2 0.00000 -0.83780 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 -0.83780 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 -0.72155 0.00000 + 44 9D-1 0.43114 0.00000 0.00000 0.00000 -0.72155 + 45 9D+2 0.00000 0.48859 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.48859 0.00000 0.00000 + 46 + (SGU)--V + Eigenvalues -- 5.16750 + 1 1 F 1S -0.00671 + 2 2S -0.00481 + 3 3S 0.31541 + 4 4S 1.23967 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ -0.00568 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -0.48335 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -0.44099 + 14 8D 0 -0.85126 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 0.61694 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 F 1S 0.00671 + 25 2S 0.00481 + 26 3S -0.31541 + 27 4S -1.23967 + 28 5PX 0.00000 + 29 5PY 0.00000 + 30 5PZ -0.00568 + 31 6PX 0.00000 + 32 6PY 0.00000 + 33 6PZ -0.48335 + 34 7PX 0.00000 + 35 7PY 0.00000 + 36 7PZ -0.44099 + 37 8D 0 0.85126 + 38 8D+1 0.00000 + 39 8D-1 0.00000 + 40 8D+2 0.00000 + 41 8D-2 0.00000 + 42 9D 0 -0.61694 + 43 9D+1 0.00000 + 44 9D-1 0.00000 + 45 9D+2 0.00000 + 46 9D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04945 + 2 2S -0.10550 0.26624 + 3 3S -0.14020 0.29539 0.33108 + 4 4S -0.00705 0.01695 0.02026 0.00200 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.48981 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.01682 0.04319 0.06308 0.01508 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.31025 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00060 0.01384 0.02332 0.00822 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02886 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00121 0.00229 0.00262 0.00036 0.00000 + 14 8D 0 -0.00016 -0.00043 -0.00138 -0.00065 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00372 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00396 0.00499 0.00480 -0.00043 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00588 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S -0.00281 0.00505 0.01946 0.00394 0.00000 + 25 2S 0.00505 -0.01271 -0.03516 -0.00747 0.00000 + 26 3S 0.01946 -0.03516 -0.06144 -0.00871 0.00000 + 27 4S 0.00394 -0.00747 -0.00871 -0.00014 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.04412 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00647 0.00597 -0.00471 -0.01077 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.03981 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00776 -0.01622 -0.02631 -0.00844 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.01278 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00147 -0.00353 -0.00409 -0.00046 0.00000 + 37 8D 0 -0.00147 0.00302 0.00271 -0.00035 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00439 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00207 -0.00276 -0.00447 -0.00111 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00401 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.48981 + 7 5PZ 0.00000 0.20595 + 8 6PX 0.00000 0.00000 0.19680 + 9 6PY 0.31025 0.00000 0.00000 0.19680 + 10 6PZ 0.00000 0.12829 0.00000 0.00000 0.08203 + 11 7PX 0.00000 0.00000 0.01853 0.00000 0.00000 + 12 7PY 0.02886 0.00000 0.00000 0.01853 0.00000 + 13 7PZ 0.00000 0.00521 0.00000 0.00000 0.00345 + 14 8D 0 0.00000 -0.00908 0.00000 0.00000 -0.00552 + 15 8D+1 0.00000 0.00000 -0.00224 0.00000 0.00000 + 16 8D-1 -0.00372 0.00000 0.00000 -0.00224 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.01238 0.00000 0.00000 -0.00831 + 20 9D+1 0.00000 0.00000 -0.00361 0.00000 0.00000 + 21 9D-1 -0.00588 0.00000 0.00000 -0.00361 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00647 0.00000 0.00000 -0.00776 + 25 2S 0.00000 -0.00597 0.00000 0.00000 0.01622 + 26 3S 0.00000 0.00471 0.00000 0.00000 0.02631 + 27 4S 0.00000 0.01077 0.00000 0.00000 0.00844 + 28 5PX 0.00000 0.00000 -0.03981 0.00000 0.00000 + 29 5PY -0.04412 0.00000 0.00000 -0.03981 0.00000 + 30 5PZ 0.00000 -0.19727 0.00000 0.00000 -0.12874 + 31 6PX 0.00000 0.00000 -0.03270 0.00000 0.00000 + 32 6PY -0.03981 0.00000 0.00000 -0.03270 0.00000 + 33 6PZ 0.00000 -0.12874 0.00000 0.00000 -0.08197 + 34 7PX 0.00000 0.00000 -0.00877 0.00000 0.00000 + 35 7PY -0.01278 0.00000 0.00000 -0.00877 0.00000 + 36 7PZ 0.00000 -0.00543 0.00000 0.00000 -0.00345 + 37 8D 0 0.00000 -0.00847 0.00000 0.00000 -0.00555 + 38 8D+1 0.00000 0.00000 0.00268 0.00000 0.00000 + 39 8D-1 0.00439 0.00000 0.00000 0.00268 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01376 0.00000 0.00000 -0.00823 + 43 9D+1 0.00000 0.00000 0.00238 0.00000 0.00000 + 44 9D-1 0.00401 0.00000 0.00000 0.00238 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00191 + 12 7PY 0.00000 0.00191 + 13 7PZ 0.00000 0.00000 0.00019 + 14 8D 0 0.00000 0.00000 -0.00018 0.00044 + 15 8D+1 -0.00012 0.00000 0.00000 0.00000 0.00007 + 16 8D-1 0.00000 -0.00012 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00032 0.00056 0.00000 + 20 9D+1 -0.00025 0.00000 0.00000 0.00000 0.00009 + 21 9D-1 0.00000 -0.00025 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 -0.00147 -0.00147 0.00000 + 25 2S 0.00000 0.00000 0.00353 0.00302 0.00000 + 26 3S 0.00000 0.00000 0.00409 0.00271 0.00000 + 27 4S 0.00000 0.00000 0.00046 -0.00035 0.00000 + 28 5PX -0.01278 0.00000 0.00000 0.00000 -0.00439 + 29 5PY 0.00000 -0.01278 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00543 0.00847 0.00000 + 31 6PX -0.00877 0.00000 0.00000 0.00000 -0.00268 + 32 6PY 0.00000 -0.00877 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00345 0.00555 0.00000 + 34 7PX -0.00133 0.00000 0.00000 0.00000 -0.00017 + 35 7PY 0.00000 -0.00133 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00018 0.00020 0.00000 + 37 8D 0 0.00000 0.00000 -0.00020 0.00040 0.00000 + 38 8D+1 0.00017 0.00000 0.00000 0.00000 -0.00007 + 39 8D-1 0.00000 0.00017 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00028 0.00066 0.00000 + 43 9D+1 0.00011 0.00000 0.00000 0.00000 -0.00009 + 44 9D-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00007 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00100 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011 + 21 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 0.00207 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00276 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00447 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00111 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00401 + 29 5PY -0.00439 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.01376 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00238 + 32 6PY -0.00268 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00823 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 35 7PY -0.00017 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00028 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00066 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00009 + 39 8D-1 -0.00007 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00078 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00011 + 44 9D-1 -0.00009 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00011 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 1.04945 + 25 2S 0.00000 0.00000 0.00000 -0.10550 0.26624 + 26 3S 0.00000 0.00000 0.00000 -0.14020 0.29539 + 27 4S 0.00000 0.00000 0.00000 -0.00705 0.01695 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00401 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.01682 -0.04319 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00238 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00060 -0.01384 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00011 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00121 -0.00229 + 37 8D 0 0.00000 0.00000 0.00000 -0.00016 -0.00043 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00009 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00396 0.00499 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00011 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.33108 + 27 4S 0.02026 0.00200 + 28 5PX 0.00000 0.00000 0.48981 + 29 5PY 0.00000 0.00000 0.00000 0.48981 + 30 5PZ -0.06308 -0.01508 0.00000 0.00000 0.20595 + 31 6PX 0.00000 0.00000 0.31025 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.31025 0.00000 + 33 6PZ -0.02332 -0.00822 0.00000 0.00000 0.12829 + 34 7PX 0.00000 0.00000 0.02886 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.02886 0.00000 + 36 7PZ -0.00262 -0.00036 0.00000 0.00000 0.00521 + 37 8D 0 -0.00138 -0.00065 0.00000 0.00000 0.00908 + 38 8D+1 0.00000 0.00000 0.00372 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00372 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00480 -0.00043 0.00000 0.00000 0.01238 + 43 9D+1 0.00000 0.00000 0.00588 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00588 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.19680 + 32 6PY 0.00000 0.19680 + 33 6PZ 0.00000 0.00000 0.08203 + 34 7PX 0.01853 0.00000 0.00000 0.00191 + 35 7PY 0.00000 0.01853 0.00000 0.00000 0.00191 + 36 7PZ 0.00000 0.00000 0.00345 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00552 0.00000 0.00000 + 38 8D+1 0.00224 0.00000 0.00000 0.00012 0.00000 + 39 8D-1 0.00000 0.00224 0.00000 0.00000 0.00012 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00831 0.00000 0.00000 + 43 9D+1 0.00361 0.00000 0.00000 0.00025 0.00000 + 44 9D-1 0.00000 0.00361 0.00000 0.00000 0.00025 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00019 + 37 8D 0 0.00018 0.00044 + 38 8D+1 0.00000 0.00000 0.00007 + 39 8D-1 0.00000 0.00000 0.00000 0.00007 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00032 0.00056 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00100 + 43 9D+1 0.00000 0.00000 0.00011 + 44 9D-1 0.00000 0.00000 0.00000 0.00011 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04945 + 2 2S -0.10550 0.26624 + 3 3S -0.14020 0.29539 0.33108 + 4 4S -0.00705 0.01695 0.02026 0.00200 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.48981 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.01682 0.04319 0.06308 0.01508 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.31025 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00060 0.01384 0.02332 0.00822 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02886 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00121 0.00229 0.00262 0.00036 0.00000 + 14 8D 0 -0.00016 -0.00043 -0.00138 -0.00065 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00372 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00396 0.00499 0.00480 -0.00043 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00588 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S -0.00281 0.00505 0.01946 0.00394 0.00000 + 25 2S 0.00505 -0.01271 -0.03516 -0.00747 0.00000 + 26 3S 0.01946 -0.03516 -0.06144 -0.00871 0.00000 + 27 4S 0.00394 -0.00747 -0.00871 -0.00014 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.04412 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00647 0.00597 -0.00471 -0.01077 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.03981 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00776 -0.01622 -0.02631 -0.00844 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.01278 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00147 -0.00353 -0.00409 -0.00046 0.00000 + 37 8D 0 -0.00147 0.00302 0.00271 -0.00035 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00439 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00207 -0.00276 -0.00447 -0.00111 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00401 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.48981 + 7 5PZ 0.00000 0.20595 + 8 6PX 0.00000 0.00000 0.19680 + 9 6PY 0.31025 0.00000 0.00000 0.19680 + 10 6PZ 0.00000 0.12829 0.00000 0.00000 0.08203 + 11 7PX 0.00000 0.00000 0.01853 0.00000 0.00000 + 12 7PY 0.02886 0.00000 0.00000 0.01853 0.00000 + 13 7PZ 0.00000 0.00521 0.00000 0.00000 0.00345 + 14 8D 0 0.00000 -0.00908 0.00000 0.00000 -0.00552 + 15 8D+1 0.00000 0.00000 -0.00224 0.00000 0.00000 + 16 8D-1 -0.00372 0.00000 0.00000 -0.00224 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.01238 0.00000 0.00000 -0.00831 + 20 9D+1 0.00000 0.00000 -0.00361 0.00000 0.00000 + 21 9D-1 -0.00588 0.00000 0.00000 -0.00361 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00647 0.00000 0.00000 -0.00776 + 25 2S 0.00000 -0.00597 0.00000 0.00000 0.01622 + 26 3S 0.00000 0.00471 0.00000 0.00000 0.02631 + 27 4S 0.00000 0.01077 0.00000 0.00000 0.00844 + 28 5PX 0.00000 0.00000 -0.03981 0.00000 0.00000 + 29 5PY -0.04412 0.00000 0.00000 -0.03981 0.00000 + 30 5PZ 0.00000 -0.19727 0.00000 0.00000 -0.12874 + 31 6PX 0.00000 0.00000 -0.03270 0.00000 0.00000 + 32 6PY -0.03981 0.00000 0.00000 -0.03270 0.00000 + 33 6PZ 0.00000 -0.12874 0.00000 0.00000 -0.08197 + 34 7PX 0.00000 0.00000 -0.00877 0.00000 0.00000 + 35 7PY -0.01278 0.00000 0.00000 -0.00877 0.00000 + 36 7PZ 0.00000 -0.00543 0.00000 0.00000 -0.00345 + 37 8D 0 0.00000 -0.00847 0.00000 0.00000 -0.00555 + 38 8D+1 0.00000 0.00000 0.00268 0.00000 0.00000 + 39 8D-1 0.00439 0.00000 0.00000 0.00268 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01376 0.00000 0.00000 -0.00823 + 43 9D+1 0.00000 0.00000 0.00238 0.00000 0.00000 + 44 9D-1 0.00401 0.00000 0.00000 0.00238 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00191 + 12 7PY 0.00000 0.00191 + 13 7PZ 0.00000 0.00000 0.00019 + 14 8D 0 0.00000 0.00000 -0.00018 0.00044 + 15 8D+1 -0.00012 0.00000 0.00000 0.00000 0.00007 + 16 8D-1 0.00000 -0.00012 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00032 0.00056 0.00000 + 20 9D+1 -0.00025 0.00000 0.00000 0.00000 0.00009 + 21 9D-1 0.00000 -0.00025 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 -0.00147 -0.00147 0.00000 + 25 2S 0.00000 0.00000 0.00353 0.00302 0.00000 + 26 3S 0.00000 0.00000 0.00409 0.00271 0.00000 + 27 4S 0.00000 0.00000 0.00046 -0.00035 0.00000 + 28 5PX -0.01278 0.00000 0.00000 0.00000 -0.00439 + 29 5PY 0.00000 -0.01278 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00543 0.00847 0.00000 + 31 6PX -0.00877 0.00000 0.00000 0.00000 -0.00268 + 32 6PY 0.00000 -0.00877 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00345 0.00555 0.00000 + 34 7PX -0.00133 0.00000 0.00000 0.00000 -0.00017 + 35 7PY 0.00000 -0.00133 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00018 0.00020 0.00000 + 37 8D 0 0.00000 0.00000 -0.00020 0.00040 0.00000 + 38 8D+1 0.00017 0.00000 0.00000 0.00000 -0.00007 + 39 8D-1 0.00000 0.00017 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00028 0.00066 0.00000 + 43 9D+1 0.00011 0.00000 0.00000 0.00000 -0.00009 + 44 9D-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00007 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00100 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011 + 21 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 0.00207 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00276 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00447 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00111 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00401 + 29 5PY -0.00439 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.01376 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00238 + 32 6PY -0.00268 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00823 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 35 7PY -0.00017 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00028 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00066 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00009 + 39 8D-1 -0.00007 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00078 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00011 + 44 9D-1 -0.00009 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00011 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 1.04945 + 25 2S 0.00000 0.00000 0.00000 -0.10550 0.26624 + 26 3S 0.00000 0.00000 0.00000 -0.14020 0.29539 + 27 4S 0.00000 0.00000 0.00000 -0.00705 0.01695 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00401 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.01682 -0.04319 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00238 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00060 -0.01384 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00011 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00121 -0.00229 + 37 8D 0 0.00000 0.00000 0.00000 -0.00016 -0.00043 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00009 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00396 0.00499 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00011 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.33108 + 27 4S 0.02026 0.00200 + 28 5PX 0.00000 0.00000 0.48981 + 29 5PY 0.00000 0.00000 0.00000 0.48981 + 30 5PZ -0.06308 -0.01508 0.00000 0.00000 0.20595 + 31 6PX 0.00000 0.00000 0.31025 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.31025 0.00000 + 33 6PZ -0.02332 -0.00822 0.00000 0.00000 0.12829 + 34 7PX 0.00000 0.00000 0.02886 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.02886 0.00000 + 36 7PZ -0.00262 -0.00036 0.00000 0.00000 0.00521 + 37 8D 0 -0.00138 -0.00065 0.00000 0.00000 0.00908 + 38 8D+1 0.00000 0.00000 0.00372 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00372 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00480 -0.00043 0.00000 0.00000 0.01238 + 43 9D+1 0.00000 0.00000 0.00588 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00588 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.19680 + 32 6PY 0.00000 0.19680 + 33 6PZ 0.00000 0.00000 0.08203 + 34 7PX 0.01853 0.00000 0.00000 0.00191 + 35 7PY 0.00000 0.01853 0.00000 0.00000 0.00191 + 36 7PZ 0.00000 0.00000 0.00345 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00552 0.00000 0.00000 + 38 8D+1 0.00224 0.00000 0.00000 0.00012 0.00000 + 39 8D-1 0.00000 0.00224 0.00000 0.00000 0.00012 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00831 0.00000 0.00000 + 43 9D+1 0.00361 0.00000 0.00000 0.00025 0.00000 + 44 9D-1 0.00000 0.00361 0.00000 0.00000 0.00025 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00019 + 37 8D 0 0.00018 0.00044 + 38 8D+1 0.00000 0.00000 0.00007 + 39 8D-1 0.00000 0.00000 0.00000 0.00007 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00032 0.00056 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00100 + 43 9D+1 0.00000 0.00000 0.00011 + 44 9D-1 0.00000 0.00000 0.00000 0.00011 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09889 + 2 2S -0.04882 0.53247 + 3 3S -0.05188 0.46644 0.66217 + 4 4S -0.00097 0.01282 0.02915 0.00400 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.97962 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30426 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00719 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00055 0.00028 0.00000 + 25 2S 0.00000 -0.00033 -0.00720 -0.00301 0.00000 + 26 3S 0.00055 -0.00720 -0.03216 -0.00730 0.00000 + 27 4S 0.00028 -0.00301 -0.00730 -0.00020 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00048 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00001 0.00030 -0.00099 -0.00138 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00564 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00079 -0.00914 -0.02427 -0.00515 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00183 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00015 -0.00201 -0.00426 -0.00055 0.00000 + 37 8D 0 0.00000 0.00022 0.00042 -0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00012 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00028 -0.00179 -0.00318 -0.00019 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00115 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.97962 + 7 5PZ 0.00000 0.41190 + 8 6PX 0.00000 0.00000 0.39361 + 9 6PY 0.30426 0.00000 0.00000 0.39361 + 10 6PZ 0.00000 0.12582 0.00000 0.00000 0.16406 + 11 7PX 0.00000 0.00000 0.02089 0.00000 0.00000 + 12 7PY 0.00719 0.00000 0.00000 0.02089 0.00000 + 13 7PZ 0.00000 0.00130 0.00000 0.00000 0.00389 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 -0.00001 0.00000 0.00000 0.00079 + 25 2S 0.00000 0.00030 0.00000 0.00000 -0.00914 + 26 3S 0.00000 -0.00099 0.00000 0.00000 -0.02427 + 27 4S 0.00000 -0.00138 0.00000 0.00000 -0.00515 + 28 5PX 0.00000 0.00000 -0.00564 0.00000 0.00000 + 29 5PY -0.00048 0.00000 0.00000 -0.00564 0.00000 + 30 5PZ 0.00000 0.01824 0.00000 0.00000 0.05215 + 31 6PX 0.00000 0.00000 -0.01982 0.00000 0.00000 + 32 6PY -0.00564 0.00000 0.00000 -0.01982 0.00000 + 33 6PZ 0.00000 0.05215 0.00000 0.00000 0.06895 + 34 7PX 0.00000 0.00000 -0.00618 0.00000 0.00000 + 35 7PY -0.00183 0.00000 0.00000 -0.00618 0.00000 + 36 7PZ 0.00000 0.00008 0.00000 0.00000 -0.00015 + 37 8D 0 0.00000 0.00112 0.00000 0.00000 0.00102 + 38 8D+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 39 8D-1 0.00012 0.00000 0.00000 0.00044 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00653 0.00000 0.00000 0.00264 + 43 9D+1 0.00000 0.00000 0.00181 0.00000 0.00000 + 44 9D-1 0.00115 0.00000 0.00000 0.00181 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00383 + 12 7PY 0.00000 0.00383 + 13 7PZ 0.00000 0.00000 0.00038 + 14 8D 0 0.00000 0.00000 0.00000 0.00088 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00015 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00058 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00015 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.00201 0.00022 0.00000 + 26 3S 0.00000 0.00000 -0.00426 0.00042 0.00000 + 27 4S 0.00000 0.00000 -0.00055 -0.00001 0.00000 + 28 5PX -0.00183 0.00000 0.00000 0.00000 0.00012 + 29 5PY 0.00000 -0.00183 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00008 0.00112 0.00000 + 31 6PX -0.00618 0.00000 0.00000 0.00000 0.00044 + 32 6PY 0.00000 -0.00618 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00015 0.00102 0.00000 + 34 7PX -0.00199 0.00000 0.00000 0.00000 0.00001 + 35 7PY 0.00000 -0.00199 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000 + 38 8D+1 0.00001 0.00000 0.00000 0.00000 0.00001 + 39 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00005 0.00015 0.00000 + 43 9D+1 0.00003 0.00000 0.00000 0.00000 0.00003 + 44 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00015 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00200 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00023 + 21 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 0.00028 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00179 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00318 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00019 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00115 + 29 5PY 0.00012 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00653 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00181 + 32 6PY 0.00044 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00264 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00003 + 35 7PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00015 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 39 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009 + 44 9D-1 0.00003 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00023 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 2.09889 + 25 2S 0.00000 0.00000 0.00000 -0.04882 0.53247 + 26 3S 0.00000 0.00000 0.00000 -0.05188 0.46644 + 27 4S 0.00000 0.00000 0.00000 -0.00097 0.01282 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00115 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00181 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00003 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00003 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.66217 + 27 4S 0.02915 0.00400 + 28 5PX 0.00000 0.00000 0.97962 + 29 5PY 0.00000 0.00000 0.00000 0.97962 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.41190 + 31 6PX 0.00000 0.00000 0.30426 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.30426 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.12582 + 34 7PX 0.00000 0.00000 0.00719 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00719 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00130 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.39361 + 32 6PY 0.00000 0.39361 + 33 6PZ 0.00000 0.00000 0.16406 + 34 7PX 0.02089 0.00000 0.00000 0.00383 + 35 7PY 0.00000 0.02089 0.00000 0.00000 0.00383 + 36 7PZ 0.00000 0.00000 0.00389 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00038 + 37 8D 0 0.00000 0.00088 + 38 8D+1 0.00000 0.00000 0.00015 + 39 8D-1 0.00000 0.00000 0.00000 0.00015 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00058 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00200 + 43 9D+1 0.00000 0.00000 0.00023 + 44 9D-1 0.00000 0.00000 0.00000 0.00023 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99925 0.99962 0.99962 0.00000 + 2 2S 0.93995 0.46998 0.46998 0.00000 + 3 3S 1.02748 0.51374 0.51374 0.00000 + 4 4S 0.02749 0.01374 0.01374 0.00000 + 5 5PX 1.28439 0.64220 0.64220 0.00000 + 6 5PY 1.28439 0.64220 0.64220 0.00000 + 7 5PZ 0.61508 0.30754 0.30754 0.00000 + 8 6PX 0.68937 0.34469 0.34469 0.00000 + 9 6PY 0.68937 0.34469 0.34469 0.00000 + 10 6PZ 0.38062 0.19031 0.19031 0.00000 + 11 7PX 0.02195 0.01097 0.01097 0.00000 + 12 7PY 0.02195 0.01097 0.01097 0.00000 + 13 7PZ -0.00133 -0.00067 -0.00067 0.00000 + 14 8D 0 0.00445 0.00223 0.00223 0.00000 + 15 8D+1 0.00085 0.00042 0.00042 0.00000 + 16 8D-1 0.00085 0.00042 0.00042 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00702 0.00351 0.00351 0.00000 + 20 9D+1 0.00344 0.00172 0.00172 0.00000 + 21 9D-1 0.00344 0.00172 0.00172 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 1.99925 0.99962 0.99962 0.00000 + 25 2S 0.93995 0.46998 0.46998 0.00000 + 26 3S 1.02748 0.51374 0.51374 0.00000 + 27 4S 0.02749 0.01374 0.01374 0.00000 + 28 5PX 1.28439 0.64220 0.64220 0.00000 + 29 5PY 1.28439 0.64220 0.64220 0.00000 + 30 5PZ 0.61508 0.30754 0.30754 0.00000 + 31 6PX 0.68937 0.34469 0.34469 0.00000 + 32 6PY 0.68937 0.34469 0.34469 0.00000 + 33 6PZ 0.38062 0.19031 0.19031 0.00000 + 34 7PX 0.02195 0.01097 0.01097 0.00000 + 35 7PY 0.02195 0.01097 0.01097 0.00000 + 36 7PZ -0.00133 -0.00067 -0.00067 0.00000 + 37 8D 0 0.00445 0.00223 0.00223 0.00000 + 38 8D+1 0.00085 0.00042 0.00042 0.00000 + 39 8D-1 0.00085 0.00042 0.00042 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00702 0.00351 0.00351 0.00000 + 43 9D+1 0.00344 0.00172 0.00172 0.00000 + 44 9D-1 0.00344 0.00172 0.00172 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.038012 -0.038012 + 2 F -0.038012 9.038012 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Electronic spatial extent (au): = 51.6962 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.5806 YY= -9.5806 ZZ= -8.7352 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2818 YY= -0.2818 ZZ= 0.5636 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.5507 YYYY= -5.5507 ZZZZ= -28.4892 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.8502 XXZZ= -6.4611 YYZZ= -6.4611 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.088304452486D+01 E-N=-5.378182014552D+02 KE= 1.984731572911D+02 + Symmetry AG KE= 8.809710692953D+01 + Symmetry B1G KE= 2.453359700428D-34 + Symmetry B2G KE= 7.348524257060D+00 + Symmetry B3G KE= 7.348524257060D+00 + Symmetry AU KE= 5.084492815847D-34 + Symmetry B1U KE= 8.334767908018D+01 + Symmetry B2U KE= 6.165661383622D+00 + Symmetry B3U KE= 6.165661383622D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -26.444273 37.253892 + 2 (SGU)--O -26.444024 37.255961 + 3 (SGG)--O -1.787627 3.688598 + 4 (SGU)--O -1.501279 4.417878 + 5 (PIU)--O -0.819167 3.082831 + 6 (PIU)--O -0.819167 3.082831 + 7 (SGG)--O -0.766547 3.106064 + 8 (PIG)--O -0.664782 3.674262 + 9 (PIG)--O -0.664782 3.674262 + 10 (SGU)--V 0.073529 2.729678 + 11 (SGG)--V 0.211894 0.543807 + 12 (SGU)--V 0.214201 1.808906 + 13 (PIU)--V 0.233832 0.458432 + 14 (PIU)--V 0.233832 0.458432 + 15 (PIG)--V 0.292346 0.436562 + 16 (PIG)--V 0.292346 0.436562 + 17 (SGG)--V 0.318259 0.516055 + 18 (SGU)--V 0.524031 0.912769 + 19 (DLTG)--V 1.178714 1.482845 + 20 (DLTG)--V 1.178714 1.482845 + 21 (PIU)--V 1.247068 1.884632 + 22 (PIU)--V 1.247068 1.884632 + 23 (SGG)--V 1.412359 2.405597 + 24 (DLTU)--V 1.489008 1.796919 + 25 (DLTU)--V 1.489008 1.796919 + 26 (PIU)--V 1.561233 4.493905 + 27 (PIU)--V 1.561233 4.493905 + 28 (PIG)--V 1.570752 3.522890 + 29 (PIG)--V 1.570752 3.522890 + 30 (SGU)--V 1.590319 3.498537 + 31 (SGU)--V 1.840023 4.021738 + 32 (SGG)--V 2.069349 4.917581 + 33 (PIG)--V 2.103601 3.316203 + 34 (PIG)--V 2.103601 3.316203 + 35 (SGG)--V 2.358707 6.325700 + 36 (SGU)--V 4.118376 6.329003 + 37 (DLTG)--V 4.743831 6.582366 + 38 (DLTG)--V 4.743831 6.582366 + 39 (SGG)--V 4.768198 6.623940 + 40 (PIU)--V 4.824166 6.659107 + 41 (PIU)--V 4.824166 6.659107 + 42 (DLTU)--V 4.832663 6.664682 + 43 (DLTU)--V 4.832663 6.664682 + 44 (PIG)--V 4.918613 6.810749 + 45 (PIG)--V 4.918613 6.810749 + 46 (SGU)--V 5.167498 7.170657 + Total kinetic energy from orbitals= 1.984731572911D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:41:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\F2\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint\ + \G2\\0,1\F\F,1,1.38792514\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-19 + 8.7011268\MP2=-199.1304904\MP3=-199.1305361\PUHF=-198.7011268\PMP2-0=- + 199.1304904\MP4SDQ=-199.1384988\CCSD=-199.1374365\CCSD(T)=-199.1498167 + \RMSD=4.409e-09\PG=D*H [C*(F1.F1)]\\@ + + + A HARD FALL SHOULD MEAN A HIGH BOUNCE + IF ONE IS MADE OF THE RIGHT MATERIAL. + + -- THE CHEMIST ANALYST, MARCH 1950 + Job cpu time: 0 days 0 hours 1 minutes 49.2 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:41:01 2019. diff --git a/G09/Small_core/Molecules/avdz/F2.xyz b/G09/Small_core/Molecules/avdz/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Small_core/Molecules/avdz/H2CO.inp b/G09/Small_core/Molecules/avdz/H2CO.inp new file mode 100644 index 0000000..3fbceb6 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2CO.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Small_core/Molecules/avdz/H2CO.out b/G09/Small_core/Molecules/avdz/H2CO.out new file mode 100644 index 0000000..10a38d1 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2CO.out @@ -0,0 +1,3177 @@ + Entering Gaussian System, Link 0=g09 + Input=H2CO.inp + Output=H2CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7254.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7255. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:41:01 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + H 2 RH 1 THETA + H 2 RH 1 THETA 3 180. 0 + Variables: + RCO 1.19996 + THETA 122.47953 + RH 1.11087 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 12 1 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:41:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.199960 + 3 1 0 0.937109 0.000000 1.796494 + 4 1 0 -0.937109 0.000000 1.796494 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 C 1.199960 0.000000 + 3 H 2.026219 1.110868 0.000000 + 4 H 2.026219 1.110868 1.874219 0.000000 + Stoichiometry CH2O + Framework group C2V[C2(CO),SGV(H2)] + Deg. of freedom 3 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.674547 + 2 6 0 0.000000 0.000000 -0.525413 + 3 1 0 0.000000 0.937109 -1.121947 + 4 1 0 0.000000 -0.937109 -1.121947 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 + Leave Link 202 at Fri Apr 5 15:41:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.274708188799 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.274708188799 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.274708188799 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.274708188799 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.274708188799 + 0.3320000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -0.992886712345 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -0.992886712345 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -0.992886712345 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -0.992886712345 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -0.992886712345 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -0.992886712345 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -0.992886712345 + 0.1510000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.770880095692 -2.120172618162 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.770880095692 -2.120172618162 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 -1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 -1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 -1.770880095692 -2.120172618162 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 -1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 -1.770880095692 -2.120172618162 + 0.1410000000D+00 0.1000000000D+01 + There are 33 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 17 symmetry adapted cartesian basis functions of B2 symmetry. + There are 29 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 17 symmetry adapted basis functions of B2 symmetry. + 64 basis functions, 108 primitive gaussians, 68 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 31.3451521897 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:41:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 64 RedAO= T EigKep= 8.93D-04 NBF= 29 6 12 17 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 12 17 + Leave Link 302 at Fri Apr 5 15:41:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:41:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.952908899702 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) + (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) + (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + (B2) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) + (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) + (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 15:41:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3057856. + IVT= 33498 IEndB= 33498 NGot= 33554432 MDV= 32376165 + LenX= 32376165 LenY= 32371100 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.827517146504 + DIIS: error= 3.75D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.827517146504 IErMin= 1 ErrMin= 3.75D-02 + ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-02 BMatP= 9.22D-02 + IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.427 Goal= None Shift= 0.000 + GapD= 0.427 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.17D-03 MaxDP=9.18D-02 OVMax= 1.06D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -113.869152349097 Delta-E= -0.041635202593 Rises=F Damp=F + DIIS: error= 2.21D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.869152349097 IErMin= 2 ErrMin= 2.21D-02 + ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 9.22D-02 + IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01 + Coeff-Com: 0.282D+00 0.718D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.219D+00 0.781D+00 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=1.76D-03 MaxDP=4.35D-02 DE=-4.16D-02 OVMax= 5.54D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.882674664633 Delta-E= -0.013522315536 Rises=F Damp=F + DIIS: error= 9.92D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.882674664633 IErMin= 3 ErrMin= 9.92D-03 + ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 2.20D-02 + IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02 + Coeff-Com: -0.207D-01 0.265D+00 0.755D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.187D-01 0.239D+00 0.780D+00 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=5.71D-04 MaxDP=1.58D-02 DE=-1.35D-02 OVMax= 2.22D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.885218716001 Delta-E= -0.002544051368 Rises=F Damp=F + DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.885218716001 IErMin= 4 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-05 BMatP= 3.60D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: -0.128D-01 0.149D-01 0.180D+00 0.818D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.126D-01 0.147D-01 0.177D+00 0.821D+00 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=2.27D-03 DE=-2.54D-03 OVMax= 3.19D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -113.885310189756 Delta-E= -0.000091473756 Rises=F Damp=F + DIIS: error= 3.43D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.885310189756 IErMin= 5 ErrMin= 3.43D-04 + ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 9.90D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 + Coeff-Com: 0.312D-02-0.179D-01-0.775D-01-0.162D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.311D-02-0.179D-01-0.772D-01-0.162D+00 0.125D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=4.85D-05 MaxDP=1.05D-03 DE=-9.15D-05 OVMax= 1.57D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.885318237475 Delta-E= -0.000008047718 Rises=F Damp=F + DIIS: error= 1.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.885318237475 IErMin= 6 ErrMin= 1.18D-04 + ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.91D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 + Coeff-Com: -0.532D-03 0.490D-02 0.224D-01 0.297D-03-0.433D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.531D-03 0.490D-02 0.224D-01 0.296D-03-0.432D+00 0.141D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=3.61D-04 DE=-8.05D-06 OVMax= 6.65D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -113.885319337391 Delta-E= -0.000001099916 Rises=F Damp=F + DIIS: error= 3.23D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.885319337391 IErMin= 7 ErrMin= 3.23D-05 + ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 3.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00 + Coeff-Com: 0.154D+01 + Coeff: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00 + Coeff: 0.154D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=7.97D-06 MaxDP=1.46D-04 DE=-1.10D-06 OVMax= 3.04D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -113.885319473238 Delta-E= -0.000000135848 Rises=F Damp=F + DIIS: error= 5.21D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.885319473238 IErMin= 8 ErrMin= 5.21D-06 + ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 4.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00 + Coeff-Com: -0.593D+00 0.144D+01 + Coeff: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00 + Coeff: -0.593D+00 0.144D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=1.27D-06 MaxDP=2.07D-05 DE=-1.36D-07 OVMax= 4.15D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -113.885319476447 Delta-E= -0.000000003209 Rises=F Damp=F + DIIS: error= 7.27D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.885319476447 IErMin= 9 ErrMin= 7.27D-07 + ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 1.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01 + Coeff-Com: 0.154D+00-0.490D+00 0.137D+01 + Coeff: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01 + Coeff: 0.154D+00-0.490D+00 0.137D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=3.51D-06 DE=-3.21D-09 OVMax= 4.23D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -113.885319476502 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.885319476502 IErMin=10 ErrMin= 1.34D-07 + ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-13 BMatP= 2.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02 + Coeff-Com: -0.231D-01 0.835D-01-0.332D+00 0.127D+01 + Coeff: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02 + Coeff: -0.231D-01 0.835D-01-0.332D+00 0.127D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=3.03D-08 MaxDP=3.84D-07 DE=-5.44D-11 OVMax= 5.80D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -113.885319476503 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.34D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.885319476503 IErMin=11 ErrMin= 1.34D-08 + ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 4.06D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03 + Coeff-Com: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01 + Coeff: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03 + Coeff: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=3.53D-09 MaxDP=4.54D-08 DE=-1.05D-12 OVMax= 7.33D-08 + + SCF Done: E(ROHF) = -113.885319477 A.U. after 11 cycles + NFock= 11 Conv=0.35D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.136744677838D+02 PE=-3.310156721548D+02 EE= 7.211073270482D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:41:03 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 64 + NBasis= 64 NAE= 8 NBE= 8 NFC= 0 NFV= 0 + NROrb= 64 NOA= 8 NOB= 8 NVA= 56 NVB= 56 + + **** Warning!!: The largest alpha MO coefficient is 0.11305203D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11305203D+02 + + Singles contribution to E2= -0.2710362454D-15 + Leave Link 801 at Fri Apr 5 15:41:04 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33298485 + LASXX= 251212 LTotXX= 251212 LenRXX= 522689 + LTotAB= 271477 MaxLAS= 975360 LenRXY= 0 + NonZer= 773901 LenScr= 1572864 LnRSAI= 975360 + LnScr1= 2162688 LExtra= 0 Total= 5233601 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 33298485 + LASXX= 251212 LTotXX= 251212 LenRXX= 456991 + LTotAB= 205779 MaxLAS= 975360 LenRXY= 0 + NonZer= 708203 LenScr= 1572864 LnRSAI= 975360 + LnScr1= 2162688 LExtra= 0 Total= 5167903 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1305357302D-01 E2= -0.4230753001D-01 + alpha-beta T2 = 0.7907485714D-01 E2= -0.2533933960D+00 + beta-beta T2 = 0.1305357302D-01 E2= -0.4230753001D-01 + ANorm= 0.1051276369D+01 + E2 = -0.3380084560D+00 EUMP2 = -0.11422332793252D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11388531948D+03 E(PMP2)= -0.11422332793D+03 + Leave Link 804 at Fri Apr 5 15:41:05 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2991770. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.13381738D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.8955695D-02 conv= 1.00D-05. + RLE energy= -0.3320005737 + E3= -0.72651366D-02 EROMP3= -0.11423059307D+03 + E4(SDQ)= -0.77320633D-02 ROMP4(SDQ)= -0.11423832513D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33189186 E(Corr)= -114.21721133 + NORM(A)= 0.10489536D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.2217905D-01 conv= 1.00D-05. + RLE energy= -0.3334477163 + DE(Corr)= -0.33860056 E(CORR)= -114.22392004 Delta=-6.71D-03 + NORM(A)= 0.10493754D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.4264283D-01 conv= 1.00D-05. + RLE energy= -0.3409771829 + DE(Corr)= -0.34094741 E(CORR)= -114.22626689 Delta=-2.35D-03 + NORM(A)= 0.10529202D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.3158718D-01 conv= 1.00D-05. + RLE energy= -0.3545605667 + DE(Corr)= -0.34444112 E(CORR)= -114.22976060 Delta=-3.49D-03 + NORM(A)= 0.10641961D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.5192311D-02 conv= 1.00D-05. + RLE energy= -0.3507509691 + DE(Corr)= -0.35386296 E(CORR)= -114.23918244 Delta=-9.42D-03 + NORM(A)= 0.10607852D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.8521822D-02 conv= 1.00D-05. + RLE energy= -0.3520276115 + DE(Corr)= -0.35110976 E(CORR)= -114.23642924 Delta= 2.75D-03 + NORM(A)= 0.10621353D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.9257547D-03 conv= 1.00D-05. + RLE energy= -0.3520229034 + DE(Corr)= -0.35203092 E(CORR)= -114.23735039 Delta=-9.21D-04 + NORM(A)= 0.10621500D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 9.7086198D-04 conv= 1.00D-05. + RLE energy= -0.3520247231 + DE(Corr)= -0.35202840 E(CORR)= -114.23734787 Delta= 2.52D-06 + NORM(A)= 0.10621487D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.1205605D-04 conv= 1.00D-05. + RLE energy= -0.3520241480 + DE(Corr)= -0.35202213 E(CORR)= -114.23734160 Delta= 6.27D-06 + NORM(A)= 0.10621500D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 9.1261543D-05 conv= 1.00D-05. + RLE energy= -0.3520237605 + DE(Corr)= -0.35202396 E(CORR)= -114.23734344 Delta=-1.84D-06 + NORM(A)= 0.10621502D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.5712576D-05 conv= 1.00D-05. + RLE energy= -0.3520239722 + DE(Corr)= -0.35202370 E(CORR)= -114.23734318 Delta= 2.61D-07 + NORM(A)= 0.10621503D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.4124593D-05 conv= 1.00D-05. + RLE energy= -0.3520238790 + DE(Corr)= -0.35202388 E(CORR)= -114.23734336 Delta=-1.75D-07 + NORM(A)= 0.10621504D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.5115378D-06 conv= 1.00D-05. + RLE energy= -0.3520239573 + DE(Corr)= -0.35202396 E(CORR)= -114.23734344 Delta=-8.10D-08 + NORM(A)= 0.10621505D+01 + CI/CC converged in 13 iterations to DelEn=-8.10D-08 Conv= 1.00D-07 ErrA1= 5.51D-06 Conv= 1.00D-05 + Largest amplitude= 6.22D-02 + Time for triples= 61.43 seconds. + T4(CCSD)= -0.13115782D-01 + T5(CCSD)= 0.11013304D-02 + CCSD(T)= -0.11424935789D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:44:20 2019, MaxMem= 33554432 cpu: 73.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) + (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) + (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) + (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) + (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) + (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278 + Alpha occ. eigenvalues -- -0.65648 -0.54097 -0.44082 + Alpha virt. eigenvalues -- 0.03294 0.05111 0.06950 0.08952 0.14925 + Alpha virt. eigenvalues -- 0.15453 0.16005 0.21956 0.25799 0.26661 + Alpha virt. eigenvalues -- 0.26773 0.32362 0.34318 0.35343 0.44349 + Alpha virt. eigenvalues -- 0.45084 0.46811 0.51228 0.55272 0.55530 + Alpha virt. eigenvalues -- 0.59281 0.62048 0.64925 0.68198 0.75287 + Alpha virt. eigenvalues -- 0.84091 0.90493 0.98724 1.05393 1.21231 + Alpha virt. eigenvalues -- 1.21955 1.22918 1.26975 1.42033 1.49120 + Alpha virt. eigenvalues -- 1.49237 1.62172 1.63625 1.81842 1.82281 + Alpha virt. eigenvalues -- 1.95003 1.95900 2.07644 2.15183 2.20607 + Alpha virt. eigenvalues -- 2.21077 2.36577 2.55261 2.64856 2.93178 + Alpha virt. eigenvalues -- 3.29579 3.68791 3.69889 3.73708 3.88910 + Alpha virt. eigenvalues -- 4.06019 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278 + 1 1 O 1S 0.99729 -0.00038 -0.19642 0.08590 0.00000 + 2 2S 0.01692 0.00068 0.40641 -0.19166 0.00000 + 3 3S -0.01114 -0.00115 0.41520 -0.26839 0.00000 + 4 4S -0.00536 -0.00007 0.02651 -0.05163 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.34627 + 7 5PZ -0.00187 -0.00057 -0.13836 -0.15409 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.22775 + 10 6PZ 0.00377 0.00217 -0.03770 -0.09710 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.01299 + 13 7PZ 0.00126 0.00011 0.00195 0.00874 0.00000 + 14 8D 0 0.00027 0.00039 0.01848 0.00624 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01813 + 17 8D+2 -0.00019 0.00005 -0.00002 0.00131 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00073 -0.00137 -0.00850 0.01504 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01888 + 22 9D+2 -0.00004 0.00009 -0.00052 -0.00209 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00014 0.99772 -0.10656 -0.15715 0.00000 + 25 2S 0.00068 0.02053 0.21844 0.33659 0.00000 + 26 3S 0.00657 -0.01966 0.08542 0.18717 0.00000 + 27 4S 0.00299 -0.00573 -0.00265 -0.00824 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.39887 + 30 5PZ 0.00036 0.00101 0.19067 -0.17323 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00184 + 33 6PZ 0.00556 0.00491 -0.01791 -0.03945 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.01472 + 36 7PZ 0.00020 0.00091 -0.00266 -0.00037 0.00000 + 37 8D 0 -0.00056 0.00084 0.04081 -0.00665 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00475 + 40 8D+2 -0.00033 -0.00061 0.00842 -0.00883 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00268 -0.00105 -0.03096 0.03956 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00380 + 45 9D+2 0.00069 0.00100 -0.00655 0.03046 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00027 0.00026 0.03785 0.24002 0.24476 + 48 2S 0.00124 0.00959 -0.02638 0.08943 0.20747 + 49 3S -0.00041 0.00107 0.00061 0.00350 0.01499 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00016 0.00032 -0.00737 -0.02452 -0.01366 + 52 4PZ -0.00031 -0.00020 0.00933 0.01174 0.01164 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00024 -0.00286 -0.00018 0.00190 -0.04434 + 55 5PZ 0.00073 0.00122 -0.01374 0.02986 0.03617 + 56 4 H 1S -0.00027 0.00026 0.03785 0.24002 -0.24476 + 57 2S 0.00124 0.00959 -0.02638 0.08943 -0.20747 + 58 3S -0.00041 0.00107 0.00061 0.00350 -0.01499 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY -0.00016 -0.00032 0.00737 0.02452 -0.01366 + 61 4PZ -0.00031 -0.00020 0.00933 0.01174 -0.01164 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY -0.00024 0.00286 0.00018 -0.00190 -0.04434 + 64 5PZ 0.00073 0.00122 -0.01374 0.02986 -0.03617 + 6 7 8 9 10 + (A1)--O (B1)--O (B2)--O (A1)--V (B2)--V + Eigenvalues -- -0.65648 -0.54097 -0.44082 0.03294 0.05111 + 1 1 O 1S -0.06587 0.00000 0.00000 -0.00188 0.00000 + 2 2S 0.14786 0.00000 0.00000 0.01414 0.00000 + 3 3S 0.28658 0.00000 0.00000 -0.06188 0.00000 + 4 4S 0.12244 0.00000 0.00000 -0.86606 0.00000 + 5 5PX 0.00000 0.49008 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.53578 0.00000 0.01010 + 7 5PZ 0.50172 0.00000 0.00000 0.02540 0.00000 + 8 6PX 0.00000 0.35105 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.39804 0.00000 0.03204 + 10 6PZ 0.23704 0.00000 0.00000 0.07183 0.00000 + 11 7PX 0.00000 0.04655 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.10319 0.00000 0.42910 + 13 7PZ 0.00268 0.00000 0.00000 0.29935 0.00000 + 14 8D 0 -0.02469 0.00000 0.00000 0.00051 0.00000 + 15 8D+1 0.00000 -0.02576 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.00807 0.00000 0.00489 + 17 8D+2 -0.00069 0.00000 0.00000 -0.00006 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00804 0.00000 0.00000 -0.00850 0.00000 + 20 9D+1 0.00000 -0.03045 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.00707 0.00000 -0.01924 + 22 9D+2 -0.00254 0.00000 0.00000 0.00223 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.01495 0.00000 0.00000 -0.03020 0.00000 + 25 2S -0.05955 0.00000 0.00000 0.03496 0.00000 + 26 3S -0.08550 0.00000 0.00000 0.77628 0.00000 + 27 4S -0.06097 0.00000 0.00000 3.55356 0.00000 + 28 5PX 0.00000 0.33020 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 -0.19571 0.00000 -0.07173 + 30 5PZ -0.39050 0.00000 0.00000 -0.05622 0.00000 + 31 6PX 0.00000 0.16997 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 -0.15857 0.00000 -0.46890 + 33 6PZ -0.08814 0.00000 0.00000 -0.08512 0.00000 + 34 7PX 0.00000 0.00317 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 -0.06393 0.00000 -2.40442 + 36 7PZ -0.00608 0.00000 0.00000 -0.17952 0.00000 + 37 8D 0 -0.03648 0.00000 0.00000 0.00095 0.00000 + 38 8D+1 0.00000 0.04636 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.07629 0.00000 0.00235 + 40 8D+2 -0.00937 0.00000 0.00000 0.00036 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.03266 0.00000 0.00000 0.08983 0.00000 + 43 9D+1 0.00000 -0.01122 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.01089 0.00000 -0.00442 + 45 9D+2 0.01702 0.00000 0.00000 -0.05019 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.13137 0.00000 -0.24137 0.00654 -0.02209 + 48 2S 0.08931 0.00000 -0.09796 -0.51071 0.60580 + 49 3S 0.00899 0.00000 0.03158 -1.65901 4.75385 + 50 4PX 0.00000 0.01010 0.00000 0.00000 0.00000 + 51 4PY -0.01134 0.00000 0.00303 -0.00410 0.00197 + 52 4PZ -0.00080 0.00000 -0.00842 0.00086 -0.00218 + 53 5PX 0.00000 -0.00704 0.00000 0.00000 0.00000 + 54 5PY -0.00598 0.00000 -0.00371 0.13062 -0.11420 + 55 5PZ 0.02213 0.00000 0.02338 -0.02196 0.14635 + 56 4 H 1S 0.13137 0.00000 0.24137 0.00654 0.02209 + 57 2S 0.08931 0.00000 0.09796 -0.51071 -0.60580 + 58 3S 0.00899 0.00000 -0.03158 -1.65901 -4.75385 + 59 4PX 0.00000 0.01010 0.00000 0.00000 0.00000 + 60 4PY 0.01134 0.00000 0.00303 0.00410 0.00197 + 61 4PZ -0.00080 0.00000 0.00842 0.00086 0.00218 + 62 5PX 0.00000 -0.00704 0.00000 0.00000 0.00000 + 63 5PY 0.00598 0.00000 -0.00371 -0.13062 -0.11420 + 64 5PZ 0.02213 0.00000 -0.02338 -0.02196 -0.14635 + 11 12 13 14 15 + (B1)--V (A1)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.06950 0.08952 0.14925 0.15453 0.16005 + 1 1 O 1S 0.00000 -0.02762 0.00000 0.00000 0.01063 + 2 2S 0.00000 0.04596 0.00000 0.00000 -0.01153 + 3 3S 0.00000 0.34671 0.00000 0.00000 -0.15262 + 4 4S 0.00000 2.72320 0.00000 0.00000 -2.97098 + 5 5PX -0.22823 0.00000 0.23288 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.04758 0.00000 + 7 5PZ 0.00000 0.01239 0.00000 0.00000 -0.04462 + 8 6PX -0.18165 0.00000 0.27299 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.01982 0.00000 + 10 6PZ 0.00000 -0.21211 0.00000 0.00000 0.14245 + 11 7PX -0.61703 0.00000 0.11248 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.80481 0.00000 + 13 7PZ 0.00000 -0.30701 0.00000 0.00000 0.96811 + 14 8D 0 0.00000 0.00459 0.00000 0.00000 0.00245 + 15 8D+1 -0.00268 0.00000 0.01237 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.00354 0.00000 + 17 8D+2 0.00000 -0.00092 0.00000 0.00000 -0.00159 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01588 0.00000 0.00000 -0.05948 + 20 9D+1 0.00977 0.00000 -0.00694 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.02655 0.00000 + 22 9D+2 0.00000 0.00681 0.00000 0.00000 0.02245 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00846 0.00000 0.00000 0.02964 + 25 2S 0.00000 -0.03581 0.00000 0.00000 -0.20400 + 26 3S 0.00000 -0.05564 0.00000 0.00000 2.03944 + 27 4S 0.00000 -1.04982 0.00000 0.00000 9.44400 + 28 5PX 0.17046 0.00000 -0.40198 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.14549 0.00000 + 30 5PZ 0.00000 -0.00950 0.00000 0.00000 0.13232 + 31 6PX 0.21856 0.00000 -0.49533 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 -1.47160 0.00000 + 33 6PZ 0.00000 -0.81076 0.00000 0.00000 -0.13094 + 34 7PX 1.24608 0.00000 0.83827 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -5.39220 0.00000 + 36 7PZ 0.00000 -1.91668 0.00000 0.00000 -0.86764 + 37 8D 0 0.00000 -0.00702 0.00000 0.00000 0.00824 + 38 8D+1 -0.02988 0.00000 0.02099 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00476 0.00000 + 40 8D+2 0.00000 0.00314 0.00000 0.00000 0.00238 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.14634 0.00000 0.00000 0.08031 + 43 9D+1 -0.02158 0.00000 -0.00653 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.35106 0.00000 + 45 9D+2 0.00000 -0.09273 0.00000 0.00000 -0.24217 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00513 0.00000 0.05556 -0.03211 + 48 2S 0.00000 -0.68874 0.00000 2.79807 -2.02066 + 49 3S 0.00000 -0.31674 0.00000 5.91738 -2.43241 + 50 4PX 0.01658 0.00000 -0.00420 0.00000 0.00000 + 51 4PY 0.00000 -0.00377 0.00000 -0.02070 0.02501 + 52 4PZ 0.00000 -0.00723 0.00000 0.00905 -0.01971 + 53 5PX -0.02746 0.00000 -0.23773 0.00000 0.00000 + 54 5PY 0.00000 0.14779 0.00000 -0.52840 0.40645 + 55 5PZ 0.00000 -0.06144 0.00000 0.40260 -0.20093 + 56 4 H 1S 0.00000 -0.00513 0.00000 -0.05556 -0.03211 + 57 2S 0.00000 -0.68874 0.00000 -2.79807 -2.02066 + 58 3S 0.00000 -0.31674 0.00000 -5.91738 -2.43241 + 59 4PX 0.01658 0.00000 -0.00420 0.00000 0.00000 + 60 4PY 0.00000 0.00377 0.00000 -0.02070 -0.02501 + 61 4PZ 0.00000 -0.00723 0.00000 -0.00905 -0.01971 + 62 5PX -0.02746 0.00000 -0.23773 0.00000 0.00000 + 63 5PY 0.00000 -0.14779 0.00000 -0.52840 -0.40645 + 64 5PZ 0.00000 -0.06144 0.00000 -0.40260 -0.20093 + 16 17 18 19 20 + (A1)--V (A1)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.21956 0.25799 0.26661 0.26773 0.32362 + 1 1 O 1S -0.00953 -0.00846 0.00000 0.00000 0.05571 + 2 2S -0.01596 0.08308 0.00000 0.00000 -0.17626 + 3 3S 0.27945 -0.48538 0.00000 0.00000 0.11748 + 4 4S 2.57320 -1.53545 0.00000 0.00000 4.32114 + 5 5PX 0.00000 0.00000 -0.22520 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.17832 0.00000 + 7 5PZ 0.07837 -0.05362 0.00000 0.00000 0.05642 + 8 6PX 0.00000 0.00000 -0.25952 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.04518 0.00000 + 10 6PZ -0.13339 0.08168 0.00000 0.00000 -0.49427 + 11 7PX 0.00000 0.00000 2.11055 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 2.13099 0.00000 + 13 7PZ -2.46474 0.83090 0.00000 0.00000 0.27197 + 14 8D 0 -0.01591 0.00236 0.00000 0.00000 0.01050 + 15 8D+1 0.00000 0.00000 0.02522 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.01785 0.00000 + 17 8D+2 0.00075 0.00010 0.00000 0.00000 -0.00238 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.09418 0.00919 0.00000 0.00000 0.02656 + 20 9D+1 0.00000 0.00000 -0.10891 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.12839 0.00000 + 22 9D+2 -0.00846 -0.04878 0.00000 0.00000 0.00046 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.01239 0.06355 0.00000 0.00000 -0.02447 + 25 2S -0.11916 -0.12072 0.00000 0.00000 0.04368 + 26 3S 0.49095 -0.59208 0.00000 0.00000 -0.36165 + 27 4S -1.52413 -0.99373 0.00000 0.00000 -1.64648 + 28 5PX 0.00000 0.00000 0.06089 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.15777 0.00000 + 30 5PZ -0.02139 0.14748 0.00000 0.00000 0.01855 + 31 6PX 0.00000 0.00000 -0.20310 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.66737 0.00000 + 33 6PZ -1.37775 1.00773 0.00000 0.00000 -1.65871 + 34 7PX 0.00000 0.00000 -1.21493 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -2.64949 0.00000 + 36 7PZ 0.38890 0.38074 0.00000 0.00000 -1.91354 + 37 8D 0 -0.06275 0.01434 0.00000 0.00000 -0.10781 + 38 8D+1 0.00000 0.00000 -0.01819 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01392 0.00000 + 40 8D+2 -0.00835 -0.03127 0.00000 0.00000 -0.01862 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.08507 0.66907 0.00000 0.00000 -0.25047 + 43 9D+1 0.00000 0.00000 -0.38041 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.89776 0.00000 + 45 9D+2 -0.07170 0.30812 0.00000 0.00000 0.09326 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01632 0.15563 0.00000 -0.02862 -0.00772 + 48 2S -1.48910 2.15420 0.00000 -1.77075 -0.68768 + 49 3S 0.28548 0.04896 0.00000 2.83492 -0.21793 + 50 4PX 0.00000 0.00000 0.00444 0.00000 0.00000 + 51 4PY 0.00712 -0.00155 0.00000 0.00069 -0.00199 + 52 4PZ 0.01361 0.00949 0.00000 0.01491 0.00266 + 53 5PX 0.00000 0.00000 -0.04930 0.00000 0.00000 + 54 5PY 0.63800 0.38538 0.00000 0.28703 0.48895 + 55 5PZ -0.15543 0.35398 0.00000 0.23735 0.52182 + 56 4 H 1S 0.01632 0.15563 0.00000 0.02862 -0.00772 + 57 2S -1.48910 2.15420 0.00000 1.77075 -0.68768 + 58 3S 0.28548 0.04896 0.00000 -2.83492 -0.21793 + 59 4PX 0.00000 0.00000 0.00444 0.00000 0.00000 + 60 4PY -0.00712 0.00155 0.00000 0.00069 0.00199 + 61 4PZ 0.01361 0.00949 0.00000 -0.01491 0.00266 + 62 5PX 0.00000 0.00000 -0.04930 0.00000 0.00000 + 63 5PY -0.63800 -0.38538 0.00000 0.28703 -0.48895 + 64 5PZ -0.15543 0.35398 0.00000 -0.23735 0.52182 + 21 22 23 24 25 + (A2)--V (B2)--V (A1)--V (B1)--V (B2)--V + Eigenvalues -- 0.34318 0.35343 0.44349 0.45084 0.46811 + 1 1 O 1S 0.00000 0.00000 0.02152 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.11371 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.49061 0.00000 0.00000 + 4 4S 0.00000 0.00000 7.94167 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.11988 0.00000 + 6 5PY 0.00000 -0.02687 0.00000 0.00000 -0.09202 + 7 5PZ 0.00000 0.00000 -0.11117 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.23481 0.00000 + 9 6PY 0.00000 0.03324 0.00000 0.00000 0.03676 + 10 6PZ 0.00000 0.00000 -0.76497 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.41246 0.00000 + 12 7PY 0.00000 -2.33813 0.00000 0.00000 0.59050 + 13 7PZ 0.00000 0.00000 -2.69680 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.00600 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.01259 0.00000 + 16 8D-1 0.00000 -0.02681 0.00000 0.00000 0.00661 + 17 8D+2 0.00000 0.00000 -0.00461 0.00000 0.00000 + 18 8D-2 0.00067 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.07444 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00286 0.00000 + 21 9D-1 0.00000 0.05056 0.00000 0.00000 -0.06206 + 22 9D+2 0.00000 0.00000 0.04868 0.00000 0.00000 + 23 9D-2 0.05483 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.06777 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.08571 0.00000 0.00000 + 26 3S 0.00000 0.00000 -2.47570 0.00000 0.00000 + 27 4S 0.00000 0.00000 -7.60822 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.32930 0.00000 + 29 5PY 0.00000 0.29581 0.00000 0.00000 -0.12166 + 30 5PZ 0.00000 0.00000 0.04572 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 1.70101 0.00000 + 32 6PY 0.00000 1.04840 0.00000 0.00000 -4.12920 + 33 6PZ 0.00000 0.00000 -0.92855 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.86143 0.00000 + 35 7PY 0.00000 4.19023 0.00000 0.00000 -3.47393 + 36 7PZ 0.00000 0.00000 0.41926 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00713 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.02717 0.00000 + 39 8D-1 0.00000 0.01641 0.00000 0.00000 0.02826 + 40 8D+2 0.00000 0.00000 0.04844 0.00000 0.00000 + 41 8D-2 0.03954 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -1.30484 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 -0.27388 0.00000 + 44 9D-1 0.00000 -0.16170 0.00000 0.00000 0.47137 + 45 9D+2 0.00000 0.00000 -0.69796 0.00000 0.00000 + 46 9D-2 -0.19018 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.08061 -0.00170 0.00000 -0.02596 + 48 2S 0.00000 -1.68920 -0.19137 0.00000 5.65889 + 49 3S 0.00000 -3.10411 1.25549 0.00000 3.02144 + 50 4PX -0.01671 0.00000 0.00000 0.03419 0.00000 + 51 4PY 0.00000 0.00826 -0.02321 0.00000 -0.01914 + 52 4PZ 0.00000 -0.01119 0.02092 0.00000 0.00203 + 53 5PX 1.06337 0.00000 0.00000 -1.47879 0.00000 + 54 5PY 0.00000 -0.16315 -0.57392 0.00000 -0.61987 + 55 5PZ 0.00000 0.49261 -1.51615 0.00000 1.87882 + 56 4 H 1S 0.00000 0.08061 -0.00170 0.00000 0.02596 + 57 2S 0.00000 1.68920 -0.19137 0.00000 -5.65889 + 58 3S 0.00000 3.10411 1.25549 0.00000 -3.02144 + 59 4PX 0.01671 0.00000 0.00000 0.03419 0.00000 + 60 4PY 0.00000 0.00826 0.02321 0.00000 -0.01914 + 61 4PZ 0.00000 0.01119 0.02092 0.00000 -0.00203 + 62 5PX -1.06337 0.00000 0.00000 -1.47879 0.00000 + 63 5PY 0.00000 -0.16315 0.57392 0.00000 -0.61987 + 64 5PZ 0.00000 -0.49261 -1.51615 0.00000 -1.87882 + 26 27 28 29 30 + (A1)--V (B2)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 0.51228 0.55272 0.55530 0.59281 0.62048 + 1 1 O 1S -0.00818 0.00000 0.00352 0.00000 0.00000 + 2 2S 0.02334 0.00000 -0.01134 0.00000 0.00000 + 3 3S 0.13434 0.00000 0.14526 0.00000 0.00000 + 4 4S 0.41766 0.00000 1.84848 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.15487 + 6 5PY 0.00000 -0.09596 0.00000 0.00000 0.00000 + 7 5PZ -0.08521 0.00000 0.00899 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.99665 + 9 6PY 0.00000 -0.21768 0.00000 0.00000 0.00000 + 10 6PZ -0.14100 0.00000 0.16050 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.90441 + 12 7PY 0.00000 -0.14256 0.00000 0.00000 0.00000 + 13 7PZ -0.60898 0.00000 -0.82917 0.00000 0.00000 + 14 8D 0 0.00942 0.00000 0.01266 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02376 + 16 8D-1 0.00000 0.00102 0.00000 0.00000 0.00000 + 17 8D+2 -0.02025 0.00000 0.01286 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.03020 0.00000 + 19 9D 0 -0.02502 0.00000 -0.09225 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.20066 + 21 9D-1 0.00000 -0.01501 0.00000 0.00000 0.00000 + 22 9D+2 0.05463 0.00000 0.03129 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -0.02836 0.00000 + 24 2 C 1S -0.06565 0.00000 -0.09933 0.00000 0.00000 + 25 2S -0.08784 0.00000 -0.07611 0.00000 0.00000 + 26 3S 4.90199 0.00000 9.69894 0.00000 0.00000 + 27 4S 6.02811 0.00000 1.76340 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.02841 + 29 5PY 0.00000 0.02787 0.00000 0.00000 0.00000 + 30 5PZ -0.08762 0.00000 -0.01940 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.03593 + 32 6PY 0.00000 -6.64308 0.00000 0.00000 0.00000 + 33 6PZ -2.12410 0.00000 -2.37016 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.13430 + 35 7PY 0.00000 -1.07462 0.00000 0.00000 0.00000 + 36 7PZ -0.77122 0.00000 -0.17538 0.00000 0.00000 + 37 8D 0 0.00708 0.00000 0.03756 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00785 + 39 8D-1 0.00000 0.01113 0.00000 0.00000 0.00000 + 40 8D+2 -0.00737 0.00000 -0.02889 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 -0.04265 0.00000 + 42 9D 0 0.04714 0.00000 -0.68666 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 2.10987 + 44 9D-1 0.00000 1.51704 0.00000 0.00000 0.00000 + 45 9D+2 -1.57810 0.00000 -0.03668 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 2.23424 0.00000 + 47 3 H 1S 0.06098 -0.02267 -0.04156 0.00000 0.00000 + 48 2S -5.40266 11.30520 -5.88538 0.00000 0.00000 + 49 3S -1.19460 0.96279 -0.47326 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.01161 -0.00151 + 51 4PY 0.00689 0.01768 0.00838 0.00000 0.00000 + 52 4PZ -0.00989 0.02714 -0.00246 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 -1.78087 0.87602 + 54 5PY 0.75496 -4.45408 2.25710 0.00000 0.00000 + 55 5PZ -0.80356 1.68716 -2.14214 0.00000 0.00000 + 56 4 H 1S 0.06098 0.02267 -0.04156 0.00000 0.00000 + 57 2S -5.40266 -11.30520 -5.88538 0.00000 0.00000 + 58 3S -1.19460 -0.96279 -0.47326 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00000 -0.01161 -0.00151 + 60 4PY -0.00689 0.01768 -0.00838 0.00000 0.00000 + 61 4PZ -0.00989 -0.02714 -0.00246 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 1.78087 0.87602 + 63 5PY -0.75496 -4.45408 -2.25710 0.00000 0.00000 + 64 5PZ -0.80356 -1.68716 -2.14214 0.00000 0.00000 + 31 32 33 34 35 + (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 0.64925 0.68198 0.75287 0.84091 0.90493 + 1 1 O 1S -0.01537 0.00000 -0.10261 0.00000 0.01853 + 2 2S 0.07074 0.00000 -0.00265 0.00000 -0.20940 + 3 3S -0.55104 0.00000 3.36961 0.00000 0.86900 + 4 4S 1.58566 0.00000 4.81207 0.00000 2.97756 + 5 5PX 0.00000 0.00000 0.00000 0.02878 0.00000 + 6 5PY 0.00000 -0.23806 0.00000 0.00000 0.00000 + 7 5PZ -0.22078 0.00000 -0.21402 0.00000 0.20534 + 8 6PX 0.00000 0.00000 0.00000 -0.31767 0.00000 + 9 6PY 0.00000 -1.18962 0.00000 0.00000 0.00000 + 10 6PZ -0.84056 0.00000 -1.01657 0.00000 -0.33881 + 11 7PX 0.00000 0.00000 0.00000 -0.62485 0.00000 + 12 7PY 0.00000 -0.16748 0.00000 0.00000 0.00000 + 13 7PZ -0.04815 0.00000 -0.78480 0.00000 -1.35033 + 14 8D 0 -0.00252 0.00000 0.03001 0.00000 0.04078 + 15 8D+1 0.00000 0.00000 0.00000 -0.00662 0.00000 + 16 8D-1 0.00000 -0.02531 0.00000 0.00000 0.00000 + 17 8D+2 0.01402 0.00000 -0.00324 0.00000 0.00332 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.18583 0.00000 -0.05733 0.00000 0.69677 + 20 9D+1 0.00000 0.00000 0.00000 0.47430 0.00000 + 21 9D-1 0.00000 0.13665 0.00000 0.00000 0.00000 + 22 9D+2 -0.08519 0.00000 0.04702 0.00000 -0.09998 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S -0.00420 0.00000 0.10071 0.00000 -0.09178 + 25 2S -0.00535 0.00000 -0.23247 0.00000 0.29208 + 26 3S -2.13816 0.00000 -0.87797 0.00000 -1.85487 + 27 4S -1.11130 0.00000 -1.61688 0.00000 -1.81215 + 28 5PX 0.00000 0.00000 0.00000 -0.88777 0.00000 + 29 5PY 0.00000 0.42003 0.00000 0.00000 0.00000 + 30 5PZ -0.26840 0.00000 0.08456 0.00000 0.58116 + 31 6PX 0.00000 0.00000 0.00000 2.95980 0.00000 + 32 6PY 0.00000 3.56738 0.00000 0.00000 0.00000 + 33 6PZ -2.24808 0.00000 -4.70560 0.00000 -2.19969 + 34 7PX 0.00000 0.00000 0.00000 0.16667 0.00000 + 35 7PY 0.00000 0.27238 0.00000 0.00000 0.00000 + 36 7PZ -0.67982 0.00000 -0.78148 0.00000 0.09784 + 37 8D 0 -0.01047 0.00000 -0.00138 0.00000 -0.22303 + 38 8D+1 0.00000 0.00000 0.00000 0.08612 0.00000 + 39 8D-1 0.00000 0.09305 0.00000 0.00000 0.00000 + 40 8D+2 0.04166 0.00000 -0.13624 0.00000 0.04330 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 2.72281 0.00000 -1.96559 0.00000 0.14860 + 43 9D+1 0.00000 0.00000 0.00000 -0.28828 0.00000 + 44 9D-1 0.00000 2.02134 0.00000 0.00000 0.00000 + 45 9D+2 1.55673 0.00000 -0.32695 0.00000 -0.05307 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.16465 -0.17054 0.32799 0.00000 -0.12631 + 48 2S 1.20962 -3.27518 -2.71420 0.00000 -0.46224 + 49 3S -0.07294 -0.59462 0.16202 0.00000 0.28256 + 50 4PX 0.00000 0.00000 0.00000 -0.05179 0.00000 + 51 4PY -0.04105 -0.04405 0.07444 0.00000 -0.00140 + 52 4PZ 0.00529 0.04627 -0.07292 0.00000 0.05021 + 53 5PX 0.00000 0.00000 0.00000 -0.99615 0.00000 + 54 5PY 1.22459 1.44504 0.20147 0.00000 0.14020 + 55 5PZ 2.04781 -2.15306 -0.39618 0.00000 0.11958 + 56 4 H 1S -0.16465 0.17054 0.32799 0.00000 -0.12631 + 57 2S 1.20962 3.27518 -2.71420 0.00000 -0.46224 + 58 3S -0.07294 0.59462 0.16202 0.00000 0.28256 + 59 4PX 0.00000 0.00000 0.00000 -0.05179 0.00000 + 60 4PY 0.04105 -0.04405 -0.07444 0.00000 0.00140 + 61 4PZ 0.00529 -0.04627 -0.07292 0.00000 0.05021 + 62 5PX 0.00000 0.00000 0.00000 -0.99615 0.00000 + 63 5PY -1.22459 1.44504 -0.20147 0.00000 -0.14020 + 64 5PZ 2.04781 2.15306 -0.39618 0.00000 0.11958 + 36 37 38 39 40 + (B2)--V (A1)--V (A2)--V (B2)--V (B1)--V + Eigenvalues -- 0.98724 1.05393 1.21231 1.21955 1.22918 + 1 1 O 1S 0.00000 -0.06507 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.01663 0.00000 0.00000 0.00000 + 3 3S 0.00000 2.45482 0.00000 0.00000 0.00000 + 4 4S 0.00000 4.36122 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.36108 + 6 5PY 0.12184 0.00000 0.00000 -0.20521 0.00000 + 7 5PZ 0.00000 -0.03320 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.25141 + 9 6PY 0.97848 0.00000 0.00000 0.32147 0.00000 + 10 6PZ 0.00000 -0.70731 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.86272 + 12 7PY 1.90646 0.00000 0.00000 -0.57513 0.00000 + 13 7PZ 0.00000 -1.05543 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.00633 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01334 + 16 8D-1 0.02684 0.00000 0.00000 -0.00130 0.00000 + 17 8D+2 0.00000 0.01157 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.02601 0.00000 0.00000 + 19 9D 0 0.00000 -0.01778 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 1.03097 + 21 9D-1 -0.67146 0.00000 0.00000 0.76823 0.00000 + 22 9D+2 0.00000 -0.68436 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -1.25229 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00642 0.00000 0.00000 0.00000 + 25 2S 0.00000 0.28086 0.00000 0.00000 0.00000 + 26 3S 0.00000 -0.63023 0.00000 0.00000 0.00000 + 27 4S 0.00000 -3.26410 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.49587 + 29 5PY 0.64609 0.00000 0.00000 0.68850 0.00000 + 30 5PZ 0.00000 -0.39093 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.19358 + 32 6PY -7.34411 0.00000 0.00000 -4.96994 0.00000 + 33 6PZ 0.00000 -1.92775 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.42857 + 35 7PY -3.34300 0.00000 0.00000 -0.31641 0.00000 + 36 7PZ 0.00000 0.09038 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.06286 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.19568 + 39 8D-1 0.21186 0.00000 0.00000 -0.11300 0.00000 + 40 8D+2 0.00000 0.20225 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.04171 0.00000 0.00000 + 42 9D 0 0.00000 -2.64929 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.53956 + 44 9D-1 -1.41138 0.00000 0.00000 1.19791 0.00000 + 45 9D+2 0.00000 -0.87094 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 1.47155 0.00000 0.00000 + 47 3 H 1S -0.33293 -0.51650 0.00000 0.36958 0.00000 + 48 2S 7.52760 -1.14896 0.00000 5.91933 0.00000 + 49 3S 2.52451 0.44697 0.00000 0.10339 0.00000 + 50 4PX 0.00000 0.00000 0.07876 0.00000 0.08280 + 51 4PY -0.13509 -0.15146 0.00000 -0.15775 0.00000 + 52 4PZ 0.14994 0.05822 0.00000 0.03293 0.00000 + 53 5PX 0.00000 0.00000 -0.98389 0.00000 0.06747 + 54 5PY -1.61261 -0.17651 0.00000 -1.33767 0.00000 + 55 5PZ 2.11135 -1.59814 0.00000 1.15189 0.00000 + 56 4 H 1S 0.33293 -0.51650 0.00000 -0.36958 0.00000 + 57 2S -7.52760 -1.14896 0.00000 -5.91933 0.00000 + 58 3S -2.52451 0.44697 0.00000 -0.10339 0.00000 + 59 4PX 0.00000 0.00000 -0.07876 0.00000 0.08280 + 60 4PY -0.13509 0.15146 0.00000 -0.15775 0.00000 + 61 4PZ -0.14994 0.05822 0.00000 -0.03293 0.00000 + 62 5PX 0.00000 0.00000 0.98389 0.00000 0.06747 + 63 5PY -1.61261 0.17651 0.00000 -1.33767 0.00000 + 64 5PZ -2.11135 -1.59814 0.00000 -1.15189 0.00000 + 41 42 43 44 45 + (A1)--V (A1)--V (A2)--V (B2)--V (A1)--V + Eigenvalues -- 1.26975 1.42033 1.49120 1.49237 1.62172 + 1 1 O 1S 0.07062 0.03228 0.00000 0.00000 0.02965 + 2 2S -0.11185 0.01310 0.00000 0.00000 -0.10722 + 3 3S -2.33055 -2.15711 0.00000 0.00000 -0.45913 + 4 4S -3.82095 -3.98189 0.00000 0.00000 -2.71021 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.34419 0.00000 + 7 5PZ -0.05807 -0.62696 0.00000 0.00000 -0.29356 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.23461 0.00000 + 10 6PZ 1.08294 1.68569 0.00000 0.00000 1.83960 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.44432 0.00000 + 13 7PZ 0.89367 0.46481 0.00000 0.00000 0.32372 + 14 8D 0 0.01711 -0.08094 0.00000 0.00000 0.01006 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.01501 0.00000 + 17 8D+2 0.01475 -0.00203 0.00000 0.00000 0.01003 + 18 8D-2 0.00000 0.00000 -0.01848 0.00000 0.00000 + 19 9D 0 -0.37001 0.64949 0.00000 0.00000 -0.33649 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.97320 0.00000 + 22 9D+2 -0.94621 -0.08063 0.00000 0.00000 0.19357 + 23 9D-2 0.00000 0.00000 -0.21313 0.00000 0.00000 + 24 2 C 1S -0.01660 0.02902 0.00000 0.00000 -0.07245 + 25 2S -0.50514 0.22269 0.00000 0.00000 -1.09002 + 26 3S 6.41710 -3.42437 0.00000 0.00000 10.59471 + 27 4S 2.98029 -0.55521 0.00000 0.00000 5.12601 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.11348 0.00000 + 30 5PZ 0.49057 -0.42423 0.00000 0.00000 0.46863 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 -7.24275 0.00000 + 33 6PZ 0.57851 5.53829 0.00000 0.00000 -0.75532 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -1.61486 0.00000 + 36 7PZ -0.00829 0.93882 0.00000 0.00000 -0.14938 + 37 8D 0 -0.01069 0.52151 0.00000 0.00000 0.32581 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.56624 0.00000 + 40 8D+2 -0.29532 -0.19268 0.00000 0.00000 0.64418 + 41 8D-2 0.00000 0.00000 -0.80251 0.00000 0.00000 + 42 9D 0 2.32932 0.39262 0.00000 0.00000 -1.26296 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 2.36676 0.00000 + 45 9D+2 1.66441 0.67139 0.00000 0.00000 -1.96420 + 46 9D-2 0.00000 0.00000 1.06648 0.00000 0.00000 + 47 3 H 1S 0.33962 0.31539 0.00000 0.96887 -0.41956 + 48 2S -1.29220 4.30027 0.00000 8.05434 -5.18302 + 49 3S -0.41933 0.33211 0.00000 1.11864 -0.75067 + 50 4PX 0.00000 0.00000 -0.40399 0.00000 0.00000 + 51 4PY 0.15944 -0.04370 0.00000 -0.00375 0.05165 + 52 4PZ -0.08431 0.03169 0.00000 -0.15972 -0.23855 + 53 5PX 0.00000 0.00000 -0.30679 0.00000 0.00000 + 54 5PY 1.45738 -1.19770 0.00000 -1.90186 0.52625 + 55 5PZ 0.65401 0.39197 0.00000 1.04036 -1.39620 + 56 4 H 1S 0.33962 0.31539 0.00000 -0.96887 -0.41956 + 57 2S -1.29220 4.30027 0.00000 -8.05434 -5.18302 + 58 3S -0.41933 0.33211 0.00000 -1.11864 -0.75067 + 59 4PX 0.00000 0.00000 0.40399 0.00000 0.00000 + 60 4PY -0.15944 0.04370 0.00000 -0.00375 -0.05165 + 61 4PZ -0.08431 0.03169 0.00000 0.15972 -0.23855 + 62 5PX 0.00000 0.00000 0.30679 0.00000 0.00000 + 63 5PY -1.45738 1.19770 0.00000 -1.90186 -0.52625 + 64 5PZ 0.65401 0.39197 0.00000 -1.04036 -1.39620 + 46 47 48 49 50 + (B1)--V (B1)--V (B2)--V (A1)--V (B2)--V + Eigenvalues -- 1.63625 1.81842 1.82281 1.95003 1.95900 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.02465 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.13201 0.00000 + 3 3S 0.00000 0.00000 0.00000 1.44318 0.00000 + 4 4S 0.00000 0.00000 0.00000 1.00648 0.00000 + 5 5PX -0.86173 -0.45060 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.64842 0.00000 0.65207 + 7 5PZ 0.00000 0.00000 0.00000 -0.56419 0.00000 + 8 6PX 1.47317 1.64641 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 1.71573 0.00000 -2.05297 + 10 6PZ 0.00000 0.00000 0.00000 0.13658 0.00000 + 11 7PX 0.10478 0.05068 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.03485 0.00000 -0.19799 + 13 7PZ 0.00000 0.00000 0.00000 -0.68693 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 -0.02808 0.00000 + 15 8D+1 -0.02529 0.03754 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.03495 0.00000 0.02344 + 17 8D+2 0.00000 0.00000 0.00000 0.01032 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.23934 0.00000 + 20 9D+1 -0.27880 -1.17533 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.59111 0.00000 0.75131 + 22 9D+2 0.00000 0.00000 0.00000 0.09651 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.01978 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.73333 0.00000 + 26 3S 0.00000 0.00000 0.00000 5.38913 0.00000 + 27 4S 0.00000 0.00000 0.00000 1.09227 0.00000 + 28 5PX -0.05997 -0.62260 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 -0.09416 0.00000 -0.21333 + 30 5PZ 0.00000 0.00000 0.00000 -0.11132 0.00000 + 31 6PX -0.50531 -1.01277 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 -0.01551 0.00000 8.24661 + 33 6PZ 0.00000 0.00000 0.00000 -3.49756 0.00000 + 34 7PX -0.08692 0.23213 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 -0.05291 0.00000 0.57543 + 36 7PZ 0.00000 0.00000 0.00000 0.02409 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.50531 0.00000 + 38 8D+1 0.38858 -0.72448 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.16162 0.00000 -0.10178 + 40 8D+2 0.00000 0.00000 0.00000 -0.03587 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.04747 0.00000 + 43 9D+1 -0.94665 -0.45004 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 -1.53468 0.00000 0.19586 + 45 9D+2 0.00000 0.00000 0.00000 -0.46080 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.34584 -0.52607 -0.74037 + 48 2S 0.00000 0.00000 -1.41724 -3.64244 -7.99784 + 49 3S 0.00000 0.00000 0.15523 -0.15779 -0.36963 + 50 4PX -0.31848 0.45911 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 -0.26097 0.29032 -0.48460 + 52 4PZ 0.00000 0.00000 -0.50897 0.53403 -0.22460 + 53 5PX -0.00801 -0.20945 0.00000 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.73062 1.02143 2.48696 + 55 5PZ 0.00000 0.00000 0.60510 -0.67943 -1.88771 + 56 4 H 1S 0.00000 0.00000 0.34584 -0.52607 0.74037 + 57 2S 0.00000 0.00000 1.41724 -3.64244 7.99784 + 58 3S 0.00000 0.00000 -0.15523 -0.15779 0.36963 + 59 4PX -0.31848 0.45911 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 -0.26097 -0.29032 -0.48460 + 61 4PZ 0.00000 0.00000 0.50897 0.53403 0.22460 + 62 5PX -0.00801 -0.20945 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.73062 -1.02143 2.48696 + 64 5PZ 0.00000 0.00000 -0.60510 -0.67943 1.88771 + 51 52 53 54 55 + (A1)--V (B1)--V (A1)--V (A2)--V (B2)--V + Eigenvalues -- 2.07644 2.15183 2.20607 2.21077 2.36577 + 1 1 O 1S 0.02390 0.00000 -0.01784 0.00000 0.00000 + 2 2S -0.14975 0.00000 0.85211 0.00000 0.00000 + 3 3S -0.08888 0.00000 -3.16003 0.00000 0.00000 + 4 4S -0.04318 0.00000 -0.17380 0.00000 0.00000 + 5 5PX 0.00000 -0.07415 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.32323 + 7 5PZ 0.20422 0.00000 0.24136 0.00000 0.00000 + 8 6PX 0.00000 -0.70796 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 2.10642 + 10 6PZ 1.30676 0.00000 -1.19290 0.00000 0.00000 + 11 7PX 0.00000 -0.12566 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.75370 + 13 7PZ 0.00474 0.00000 -0.10953 0.00000 0.00000 + 14 8D 0 0.04552 0.00000 -0.09151 0.00000 0.00000 + 15 8D+1 0.00000 -0.07173 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.12291 + 17 8D+2 -0.01948 0.00000 -0.02542 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.04338 0.00000 + 19 9D 0 -0.68159 0.00000 1.48080 0.00000 0.00000 + 20 9D+1 0.00000 0.82380 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -1.18203 + 22 9D+2 0.39504 0.00000 -0.14019 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -0.24586 0.00000 + 24 2 C 1S -0.07382 0.00000 -0.27230 0.00000 0.00000 + 25 2S -0.69351 0.00000 -2.89018 0.00000 0.00000 + 26 3S 9.94486 0.00000 6.23165 0.00000 0.00000 + 27 4S 1.74801 0.00000 1.76771 0.00000 0.00000 + 28 5PX 0.00000 0.04368 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 -0.95228 + 30 5PZ 0.83141 0.00000 -0.62355 0.00000 0.00000 + 31 6PX 0.00000 1.06593 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 -1.94846 + 33 6PZ -2.26746 0.00000 0.67655 0.00000 0.00000 + 34 7PX 0.00000 0.17806 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.74131 + 36 7PZ -0.16227 0.00000 -0.30435 0.00000 0.00000 + 37 8D 0 0.70145 0.00000 -0.03533 0.00000 0.00000 + 38 8D+1 0.00000 1.25944 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.68547 + 40 8D+2 -0.78961 0.00000 -0.11182 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 1.04942 0.00000 + 42 9D 0 -1.56233 0.00000 2.17654 0.00000 0.00000 + 43 9D+1 0.00000 -0.18870 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -1.66770 + 45 9D+2 -1.16301 0.00000 0.52758 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 -0.38444 0.00000 + 47 3 H 1S -1.03021 0.00000 0.03409 0.00000 -0.18774 + 48 2S -4.54424 0.00000 -2.02651 0.00000 0.59838 + 49 3S -0.27923 0.00000 -0.39378 0.00000 0.47039 + 50 4PX 0.00000 0.66578 0.00000 -0.81158 0.00000 + 51 4PY -0.17178 0.00000 -0.00821 0.00000 -0.29046 + 52 4PZ 0.02457 0.00000 0.05267 0.00000 0.69767 + 53 5PX 0.00000 -0.54462 0.00000 0.49764 0.00000 + 54 5PY 0.96415 0.00000 1.24772 0.00000 0.09451 + 55 5PZ -1.50473 0.00000 0.11029 0.00000 0.43796 + 56 4 H 1S -1.03021 0.00000 0.03409 0.00000 0.18774 + 57 2S -4.54424 0.00000 -2.02651 0.00000 -0.59838 + 58 3S -0.27923 0.00000 -0.39378 0.00000 -0.47039 + 59 4PX 0.00000 0.66578 0.00000 0.81158 0.00000 + 60 4PY 0.17178 0.00000 0.00821 0.00000 -0.29046 + 61 4PZ 0.02457 0.00000 0.05267 0.00000 -0.69767 + 62 5PX 0.00000 -0.54462 0.00000 -0.49764 0.00000 + 63 5PY -0.96415 0.00000 -1.24772 0.00000 0.09451 + 64 5PZ -1.50473 0.00000 0.11029 0.00000 -0.43796 + 56 57 58 59 60 + (A1)--V (A1)--V (B2)--V (A1)--V (A2)--V + Eigenvalues -- 2.55261 2.64856 2.93178 3.29579 3.68791 + 1 1 O 1S -0.05206 0.02575 0.00000 0.08500 0.00000 + 2 2S -0.73014 0.83368 0.00000 2.04889 0.00000 + 3 3S 4.24837 -2.24929 0.00000 -5.16215 0.00000 + 4 4S 2.31020 -1.19462 0.00000 -3.97675 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.00426 0.00000 0.00000 + 7 5PZ -0.43979 -0.11273 0.00000 -0.52963 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -1.26780 0.00000 0.00000 + 10 6PZ -1.38802 1.11380 0.00000 2.78688 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.15912 0.00000 0.00000 + 13 7PZ -0.53025 0.27191 0.00000 1.02795 0.00000 + 14 8D 0 -0.11012 0.10652 0.00000 0.31319 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.25485 0.00000 0.00000 + 17 8D+2 0.01678 0.07157 0.00000 -0.20339 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.20007 + 19 9D 0 0.39011 -0.51064 0.00000 -1.05258 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 1.06131 0.00000 0.00000 + 22 9D+2 0.21261 -0.19789 0.00000 0.24416 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.77566 + 24 2 C 1S -0.01681 0.15173 0.00000 0.10519 0.00000 + 25 2S -0.75119 0.06892 0.00000 1.25385 0.00000 + 26 3S -2.11078 -1.92564 0.00000 5.28039 0.00000 + 27 4S -0.61097 -0.42134 0.00000 2.61059 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 -0.90477 0.00000 0.00000 + 30 5PZ -0.32378 1.03448 0.00000 0.35615 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 -0.26586 0.00000 0.00000 + 33 6PZ -2.93708 2.47407 0.00000 2.31873 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 -0.12768 0.00000 0.00000 + 36 7PZ -0.24161 0.29594 0.00000 0.03912 0.00000 + 37 8D 0 -1.23054 0.07576 0.00000 -0.56250 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 1.98340 0.00000 0.00000 + 40 8D+2 -0.26540 0.89029 0.00000 -0.72725 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.10296 + 42 9D 0 -1.10565 0.21740 0.00000 1.13650 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.87204 0.00000 0.00000 + 45 9D+2 -0.60272 0.19952 0.00000 0.10603 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.60628 + 47 3 H 1S -0.16029 0.98165 1.41870 -0.71942 0.00000 + 48 2S -0.98177 1.95811 0.77901 -0.03121 0.00000 + 49 3S 0.00967 0.07533 0.02487 -0.33791 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00170 + 51 4PY -0.63109 -0.84628 -1.04960 0.31296 0.00000 + 52 4PZ -0.45990 0.57727 0.32263 -0.61052 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.35255 + 54 5PY 0.08283 -0.37071 -0.00249 0.17832 0.00000 + 55 5PZ -0.17279 0.04254 -0.05749 0.40660 0.00000 + 56 4 H 1S -0.16029 0.98165 -1.41870 -0.71942 0.00000 + 57 2S -0.98177 1.95811 -0.77901 -0.03121 0.00000 + 58 3S 0.00967 0.07533 -0.02487 -0.33791 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00170 + 60 4PY 0.63109 0.84628 -1.04960 -0.31296 0.00000 + 61 4PZ -0.45990 0.57727 -0.32263 -0.61052 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.35255 + 63 5PY -0.08283 0.37071 -0.00249 -0.17832 0.00000 + 64 5PZ -0.17279 0.04254 0.05749 0.40660 0.00000 + 61 62 63 64 + (A1)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 3.69889 3.73708 3.88910 4.06019 + 1 1 O 1S 0.01765 0.00000 0.00000 -0.06873 + 2 2S 0.36804 0.00000 0.00000 -0.85891 + 3 3S -1.28153 0.00000 0.00000 3.99391 + 4 4S -0.80184 0.00000 0.00000 2.29176 + 5 5PX 0.00000 -0.08916 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.11652 0.00000 + 7 5PZ -0.05365 0.00000 0.00000 -0.14965 + 8 6PX 0.00000 0.30720 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.09449 0.00000 + 10 6PZ 0.33554 0.00000 0.00000 -1.79656 + 11 7PX 0.00000 0.41298 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.52940 0.00000 + 13 7PZ 0.21007 0.00000 0.00000 -0.28105 + 14 8D 0 0.11574 0.00000 0.00000 1.25533 + 15 8D+1 0.00000 1.22704 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -1.21708 0.00000 + 17 8D+2 1.17680 0.00000 0.00000 -0.07386 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.09154 0.00000 0.00000 -0.25961 + 20 9D+1 0.00000 -0.77513 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.60003 0.00000 + 22 9D+2 -0.73658 0.00000 0.00000 0.07546 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S -0.00220 0.00000 0.00000 0.02501 + 25 2S 0.10813 0.00000 0.00000 -0.73929 + 26 3S 1.55656 0.00000 0.00000 -1.76569 + 27 4S 0.30075 0.00000 0.00000 -0.68830 + 28 5PX 0.00000 -0.01745 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.18494 0.00000 + 30 5PZ -0.09086 0.00000 0.00000 -0.85002 + 31 6PX 0.00000 -0.48793 0.00000 0.00000 + 32 6PY 0.00000 0.00000 2.43357 0.00000 + 33 6PZ 0.54859 0.00000 0.00000 -2.91931 + 34 7PX 0.00000 -0.13783 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.86405 0.00000 + 36 7PZ 0.02925 0.00000 0.00000 -0.31639 + 37 8D 0 -0.09230 0.00000 0.00000 -0.63068 + 38 8D+1 0.00000 0.27442 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.85137 0.00000 + 40 8D+2 -0.25150 0.00000 0.00000 0.06277 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.67990 0.00000 0.00000 -0.67175 + 43 9D+1 0.00000 -0.41860 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 -0.01660 0.00000 + 45 9D+2 0.60213 0.00000 0.00000 -0.22902 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.08665 0.00000 -0.61170 -0.00194 + 48 2S 0.01301 0.00000 -2.20339 -0.99941 + 49 3S -0.03873 0.00000 -0.66069 0.01171 + 50 4PX 0.00000 0.05449 0.00000 0.00000 + 51 4PY 0.15721 0.00000 0.30824 -0.11492 + 52 4PZ -0.13968 0.00000 -0.01421 0.04266 + 53 5PX 0.00000 -0.03883 0.00000 0.00000 + 54 5PY 0.34418 0.00000 0.47338 0.21991 + 55 5PZ 0.17081 0.00000 -0.49302 -0.12813 + 56 4 H 1S -0.08665 0.00000 0.61170 -0.00194 + 57 2S 0.01301 0.00000 2.20339 -0.99941 + 58 3S -0.03873 0.00000 0.66069 0.01171 + 59 4PX 0.00000 0.05449 0.00000 0.00000 + 60 4PY -0.15721 0.00000 0.30824 0.11492 + 61 4PZ -0.13968 0.00000 0.01421 0.04266 + 62 5PX 0.00000 -0.03883 0.00000 0.00000 + 63 5PY -0.34418 0.00000 0.47338 -0.21991 + 64 5PZ 0.17081 0.00000 0.49302 -0.12813 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04488 + 2 2S -0.08915 0.22406 + 3 3S -0.13460 0.26237 0.32668 + 4 4S -0.02305 0.03868 0.06001 0.01839 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.24018 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02097 0.04745 0.12771 0.06573 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.17204 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01279 0.03840 0.07829 0.03302 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02281 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00144 -0.00046 -0.00078 -0.00008 0.00000 + 14 8D 0 -0.00119 0.00267 -0.00108 -0.00286 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01262 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00003 -0.00037 -0.00056 -0.00015 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00171 -0.00516 -0.00525 -0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01492 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00005 -0.00019 -0.00038 -0.00022 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00620 -0.01029 0.00107 0.00705 0.00000 + 25 2S -0.00941 0.01549 -0.01674 -0.01888 0.00000 + 26 3S 0.01149 -0.01370 -0.03932 -0.01790 0.00000 + 27 4S 0.00681 -0.00847 -0.01639 -0.00713 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.16183 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.02625 0.05296 0.01374 -0.03382 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.08330 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01148 -0.01265 -0.02218 -0.00926 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00156 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00109 -0.00191 -0.00275 -0.00080 0.00000 + 37 8D 0 -0.00674 0.01246 0.00828 -0.00304 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.02272 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00212 0.00372 0.00318 -0.00047 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01000 -0.01529 -0.01414 0.00112 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00550 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00347 -0.00597 -0.00603 0.00033 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000 + 48 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000 + 49 3S -0.00082 0.00090 0.00190 0.00094 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00495 + 51 4PY 0.00025 0.00003 0.00027 -0.00032 0.00000 + 52 4PZ -0.00108 0.00142 0.00050 -0.00045 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00345 + 54 5PY 0.00083 -0.00132 -0.00230 -0.00084 0.00000 + 55 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000 + 56 4 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000 + 57 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000 + 58 3S -0.00082 0.00090 0.00190 0.00094 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00495 + 60 4PY -0.00025 -0.00003 -0.00027 0.00032 0.00000 + 61 4PZ -0.00108 0.00142 0.00050 -0.00045 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00345 + 63 5PY -0.00083 0.00132 0.00230 0.00084 0.00000 + 64 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000 + 6 7 8 9 10 + 6 5PY 0.40696 + 7 5PZ 0.00000 0.29462 + 8 6PX 0.00000 0.00000 0.12324 + 9 6PY 0.29212 0.00000 0.00000 0.21030 + 10 6PZ 0.00000 0.13910 0.00000 0.00000 0.06706 + 11 7PX 0.00000 0.00000 0.01634 0.00000 0.00000 + 12 7PY 0.05978 0.00000 0.00000 0.04403 0.00000 + 13 7PZ 0.00000 -0.00027 0.00000 0.00000 -0.00028 + 14 8D 0 0.00000 -0.01591 0.00000 0.00000 -0.00715 + 15 8D+1 0.00000 0.00000 -0.00904 0.00000 0.00000 + 16 8D-1 -0.01060 0.00000 0.00000 -0.00734 0.00000 + 17 8D+2 0.00000 -0.00055 0.00000 0.00000 -0.00029 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00290 0.00000 0.00000 0.00076 + 20 9D+1 0.00000 0.00000 -0.01069 0.00000 0.00000 + 21 9D-1 -0.01033 0.00000 0.00000 -0.00712 0.00000 + 22 9D+2 0.00000 -0.00088 0.00000 0.00000 -0.00038 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.04589 0.00000 0.00000 0.02498 + 25 2S 0.00000 -0.11198 0.00000 0.00000 -0.05499 + 26 3S 0.00000 -0.08356 0.00000 0.00000 -0.04168 + 27 4S 0.00000 -0.02895 0.00000 0.00000 -0.01355 + 28 5PX 0.00000 0.00000 0.11592 0.00000 0.00000 + 29 5PY 0.03326 0.00000 0.00000 0.01294 0.00000 + 30 5PZ 0.00000 -0.19561 0.00000 0.00000 -0.08293 + 31 6PX 0.00000 0.00000 0.05967 0.00000 0.00000 + 32 6PY -0.08432 0.00000 0.00000 -0.06270 0.00000 + 33 6PZ 0.00000 -0.03568 0.00000 0.00000 -0.01636 + 34 7PX 0.00000 0.00000 0.00111 0.00000 0.00000 + 35 7PY -0.03935 0.00000 0.00000 -0.02880 0.00000 + 36 7PZ 0.00000 -0.00263 0.00000 0.00000 -0.00130 + 37 8D 0 0.00000 -0.02292 0.00000 0.00000 -0.00954 + 38 8D+1 0.00000 0.00000 0.01627 0.00000 0.00000 + 39 8D-1 0.04252 0.00000 0.00000 0.03145 0.00000 + 40 8D+2 0.00000 -0.00450 0.00000 0.00000 -0.00168 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.01457 0.00000 0.00000 0.00508 + 43 9D+1 0.00000 0.00000 -0.00394 0.00000 0.00000 + 44 9D-1 0.00452 0.00000 0.00000 0.00347 0.00000 + 45 9D+2 0.00000 0.00475 0.00000 0.00000 0.00133 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.04457 0.02369 0.00000 -0.04033 0.00641 + 48 2S 0.01935 0.03467 0.00000 0.00826 0.01351 + 49 3S 0.02211 0.00389 0.00000 0.01598 0.00177 + 50 4PX 0.00000 0.00000 0.00355 0.00000 0.00000 + 51 4PY -0.00311 -0.00089 0.00000 -0.00191 -0.00003 + 52 4PZ -0.00048 -0.00350 0.00000 -0.00070 -0.00168 + 53 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000 + 54 5PY -0.01734 -0.00327 0.00000 -0.01158 -0.00160 + 55 5PZ 0.02505 0.00840 0.00000 0.01755 0.00287 + 56 4 H 1S 0.04457 0.02369 0.00000 0.04033 0.00641 + 57 2S -0.01935 0.03467 0.00000 -0.00826 0.01351 + 58 3S -0.02211 0.00389 0.00000 -0.01598 0.00177 + 59 4PX 0.00000 0.00000 0.00355 0.00000 0.00000 + 60 4PY -0.00311 0.00089 0.00000 -0.00191 0.00003 + 61 4PZ 0.00048 -0.00350 0.00000 0.00070 -0.00168 + 62 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000 + 63 5PY -0.01734 0.00327 0.00000 -0.01158 0.00160 + 64 5PZ -0.02505 0.00840 0.00000 -0.01755 0.00287 + 11 12 13 14 15 + 11 7PX 0.00217 + 12 7PY 0.00000 0.01082 + 13 7PZ 0.00000 0.00000 0.00009 + 14 8D 0 0.00000 0.00000 0.00002 0.00099 + 15 8D+1 -0.00120 0.00000 0.00000 0.00000 0.00066 + 16 8D-1 0.00000 -0.00107 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00001 0.00002 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00014 -0.00026 0.00000 + 20 9D+1 -0.00142 0.00000 0.00000 0.00000 0.00078 + 21 9D-1 0.00000 -0.00098 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.00003 0.00004 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.00143 -0.00293 0.00000 + 25 2S 0.00000 0.00000 0.00321 0.00762 0.00000 + 26 3S 0.00000 0.00000 0.00158 0.00485 0.00000 + 27 4S 0.00000 0.00000 -0.00024 0.00140 0.00000 + 28 5PX 0.01537 0.00000 0.00000 0.00000 -0.00851 + 29 5PY 0.00000 -0.01501 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00219 0.01209 0.00000 + 31 6PX 0.00791 0.00000 0.00000 0.00000 -0.00438 + 32 6PY 0.00000 -0.01634 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00061 0.00160 0.00000 + 34 7PX 0.00015 0.00000 0.00000 0.00000 -0.00008 + 35 7PY 0.00000 -0.00679 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00002 0.00010 0.00000 + 37 8D 0 0.00000 0.00000 -0.00008 0.00161 0.00000 + 38 8D+1 0.00216 0.00000 0.00000 0.00000 -0.00119 + 39 8D-1 0.00000 0.00793 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 -0.00009 0.00033 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00038 -0.00113 0.00000 + 43 9D+1 -0.00052 0.00000 0.00000 0.00000 0.00029 + 44 9D-1 0.00000 0.00107 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00030 -0.00035 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.02173 0.00252 -0.00105 0.00000 + 48 2S 0.00000 -0.00741 0.00097 -0.00213 0.00000 + 49 3S 0.00000 0.00345 0.00006 -0.00019 0.00000 + 50 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026 + 51 4PY 0.00000 0.00013 -0.00026 -0.00001 0.00000 + 52 4PZ 0.00000 -0.00072 0.00012 0.00027 0.00000 + 53 5PX -0.00033 0.00000 0.00000 0.00000 0.00018 + 54 5PY 0.00000 -0.00096 0.00000 0.00016 0.00000 + 55 5PZ 0.00000 0.00288 0.00029 -0.00061 0.00000 + 56 4 H 1S 0.00000 0.02173 0.00252 -0.00105 0.00000 + 57 2S 0.00000 0.00741 0.00097 -0.00213 0.00000 + 58 3S 0.00000 -0.00345 0.00006 -0.00019 0.00000 + 59 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026 + 60 4PY 0.00000 0.00013 0.00026 0.00001 0.00000 + 61 4PZ 0.00000 0.00072 0.00012 0.00027 0.00000 + 62 5PX -0.00033 0.00000 0.00000 0.00000 0.00018 + 63 5PY 0.00000 -0.00096 0.00000 -0.00016 0.00000 + 64 5PZ 0.00000 -0.00288 0.00029 -0.00061 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00039 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00001 0.00000 0.00037 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00093 + 21 9D-1 0.00040 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00005 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00017 0.00000 -0.00271 0.00000 + 25 2S 0.00000 0.00048 0.00000 0.00270 0.00000 + 26 3S 0.00000 0.00030 0.00000 0.00142 0.00000 + 27 4S 0.00000 0.00003 0.00000 -0.00059 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01005 + 29 5PY -0.00565 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00004 0.00000 -0.00737 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00517 + 32 6PY 0.00125 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00001 0.00000 -0.00116 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 35 7PY 0.00078 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 37 8D 0 0.00000 0.00002 0.00000 -0.00074 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00141 + 39 8D-1 -0.00070 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00001 0.00000 -0.00028 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00003 0.00000 0.00112 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00034 + 44 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00003 0.00000 0.00065 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00249 0.00022 0.00000 0.00434 0.00000 + 48 2S -0.00297 0.00006 0.00000 0.00227 0.00000 + 49 3S -0.00053 0.00000 0.00000 0.00012 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 51 4PY 0.00022 -0.00002 0.00000 -0.00040 0.00000 + 52 4PZ -0.00014 0.00002 0.00000 0.00009 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 54 5PY 0.00083 0.00001 0.00000 -0.00001 0.00000 + 55 5PZ -0.00084 0.00002 0.00000 0.00074 0.00000 + 56 4 H 1S 0.00249 0.00022 0.00000 0.00434 0.00000 + 57 2S 0.00297 0.00006 0.00000 0.00227 0.00000 + 58 3S 0.00053 0.00000 0.00000 0.00012 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 60 4PY 0.00022 0.00002 0.00000 0.00040 0.00000 + 61 4PZ 0.00014 0.00002 0.00000 0.00009 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 63 5PY 0.00083 -0.00001 0.00000 0.00001 0.00000 + 64 5PZ 0.00084 0.00002 0.00000 0.00074 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00041 + 22 9D+2 0.00000 0.00001 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00044 0.00000 1.03171 + 25 2S 0.00000 -0.00066 0.00000 -0.05658 0.16498 + 26 3S 0.00000 -0.00022 0.00000 -0.05941 0.08635 + 27 4S 0.00000 0.00017 0.00000 -0.00505 0.00016 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00615 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00126 0.00000 0.00208 0.00662 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00109 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00032 0.00000 0.01170 -0.01184 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00073 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00002 0.00000 0.00116 -0.00033 + 37 8D 0 0.00000 0.00009 0.00000 -0.00301 0.00887 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00063 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00004 0.00000 -0.00026 -0.00059 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00015 0.00000 -0.00347 0.00459 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00010 0.00000 -0.00283 0.00783 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00291 -0.00086 0.00000 -0.03953 0.08124 + 48 2S -0.00322 -0.00040 0.00000 -0.00034 0.01922 + 49 3S -0.00051 -0.00003 0.00000 0.00059 0.00080 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00024 0.00008 0.00000 0.00479 -0.00918 + 52 4PZ -0.00016 -0.00003 0.00000 -0.00305 0.00603 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00086 0.00001 0.00000 -0.00322 0.00090 + 55 5PZ -0.00085 -0.00011 0.00000 -0.00168 0.00576 + 56 4 H 1S 0.00291 -0.00086 0.00000 -0.03953 0.08124 + 57 2S 0.00322 -0.00040 0.00000 -0.00034 0.01922 + 58 3S 0.00051 -0.00003 0.00000 0.00059 0.00080 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00024 -0.00008 0.00000 -0.00479 0.00918 + 61 4PZ 0.00016 -0.00003 0.00000 -0.00305 0.00603 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00086 -0.00001 0.00000 0.00322 -0.00090 + 64 5PZ 0.00085 -0.00011 0.00000 -0.00168 0.00576 + 26 27 28 29 30 + 26 3S 0.05007 + 27 4S 0.00358 0.00383 + 28 5PX 0.00000 0.00000 0.10903 + 29 5PY 0.00000 0.00000 0.00000 0.19740 + 30 5PZ 0.01724 0.02472 0.00000 0.00000 0.21886 + 31 6PX 0.00000 0.00000 0.05613 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.03177 0.00000 + 33 6PZ -0.00144 0.00573 0.00000 0.00000 0.03785 + 34 7PX 0.00000 0.00000 0.00105 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00664 0.00000 + 36 7PZ 0.00021 0.00038 0.00000 0.00000 0.00193 + 37 8D 0 0.00534 0.00216 0.00000 0.00000 0.02318 + 38 8D+1 0.00000 0.00000 0.01531 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01304 0.00000 + 40 8D+2 -0.00012 0.00062 0.00000 0.00000 0.00679 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00201 -0.00222 0.00000 0.00000 -0.02551 + 43 9D+1 0.00000 0.00000 -0.00371 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00365 0.00000 + 45 9D+2 0.00367 -0.00127 0.00000 0.00000 -0.01317 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.03692 -0.01009 0.00000 0.14487 -0.08566 + 48 2S 0.00667 -0.00616 0.00000 0.10193 -0.05539 + 49 3S -0.00009 -0.00059 0.00000 -0.00020 -0.00400 + 50 4PX 0.00000 0.00000 0.00334 0.00000 0.00000 + 51 4PY -0.00425 0.00091 0.00000 -0.00604 0.00727 + 52 4PZ 0.00306 -0.00007 0.00000 0.00629 0.00005 + 53 5PX 0.00000 0.00000 -0.00232 0.00000 0.00000 + 54 5PY 0.00091 0.00037 0.00000 -0.01696 0.00197 + 55 5PZ 0.00250 -0.00156 0.00000 0.00985 -0.01643 + 56 4 H 1S 0.03692 -0.01009 0.00000 -0.14487 -0.08566 + 57 2S 0.00667 -0.00616 0.00000 -0.10193 -0.05539 + 58 3S -0.00009 -0.00059 0.00000 0.00020 -0.00400 + 59 4PX 0.00000 0.00000 0.00334 0.00000 0.00000 + 60 4PY 0.00425 -0.00091 0.00000 -0.00604 -0.00727 + 61 4PZ 0.00306 -0.00007 0.00000 -0.00629 0.00005 + 62 5PX 0.00000 0.00000 -0.00232 0.00000 0.00000 + 63 5PY -0.00091 -0.00037 0.00000 -0.01696 -0.00197 + 64 5PZ 0.00250 -0.00156 0.00000 -0.00985 -0.01643 + 31 32 33 34 35 + 31 6PX 0.02889 + 32 6PY 0.00000 0.02515 + 33 6PZ 0.00000 0.00000 0.00970 + 34 7PX 0.00054 0.00000 0.00000 0.00001 + 35 7PY 0.00000 0.01011 0.00000 0.00000 0.00430 + 36 7PZ 0.00000 0.00000 0.00060 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00275 0.00000 0.00000 + 38 8D+1 0.00788 0.00000 0.00000 0.00015 0.00000 + 39 8D-1 0.00000 -0.01209 0.00000 0.00000 -0.00495 + 40 8D+2 0.00000 0.00000 0.00102 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00388 0.00000 0.00000 + 43 9D+1 -0.00191 0.00000 0.00000 -0.00004 0.00000 + 44 9D-1 0.00000 -0.00173 0.00000 0.00000 -0.00064 + 45 9D+2 0.00000 0.00000 -0.00258 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.03872 -0.02173 0.00000 0.01183 + 48 2S 0.00000 0.01592 -0.01087 0.00000 0.00321 + 49 3S 0.00000 -0.00498 -0.00094 0.00000 -0.00224 + 50 4PX 0.00172 0.00000 0.00000 0.00003 0.00000 + 51 4PY 0.00000 -0.00051 0.00210 0.00000 0.00001 + 52 4PZ 0.00000 0.00136 -0.00056 0.00000 0.00037 + 53 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000 + 54 5PY 0.00000 0.00051 0.00044 0.00000 0.00089 + 55 5PZ 0.00000 -0.00364 -0.00287 0.00000 -0.00203 + 56 4 H 1S 0.00000 -0.03872 -0.02173 0.00000 -0.01183 + 57 2S 0.00000 -0.01592 -0.01087 0.00000 -0.00321 + 58 3S 0.00000 0.00498 -0.00094 0.00000 0.00224 + 59 4PX 0.00172 0.00000 0.00000 0.00003 0.00000 + 60 4PY 0.00000 -0.00051 -0.00210 0.00000 0.00001 + 61 4PZ 0.00000 -0.00136 -0.00056 0.00000 -0.00037 + 62 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000 + 63 5PY 0.00000 0.00051 -0.00044 0.00000 0.00089 + 64 5PZ 0.00000 0.00364 -0.00287 0.00000 0.00203 + 36 37 38 39 40 + 36 7PZ 0.00005 + 37 8D 0 0.00012 0.00304 + 38 8D+1 0.00000 0.00000 0.00215 + 39 8D-1 0.00000 0.00000 0.00000 0.00584 + 40 8D+2 0.00004 0.00074 0.00000 0.00000 0.00024 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00013 -0.00272 0.00000 0.00000 -0.00092 + 43 9D+1 0.00000 0.00000 -0.00052 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00081 0.00000 + 45 9D+2 -0.00010 -0.00109 0.00000 0.00000 -0.00048 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00099 -0.00484 0.00000 -0.01725 -0.00303 + 48 2S -0.00050 -0.00492 0.00000 -0.00649 -0.00185 + 49 3S -0.00006 -0.00033 0.00000 0.00248 -0.00011 + 50 4PX 0.00000 0.00000 0.00047 0.00000 0.00000 + 51 4PY 0.00010 0.00028 0.00000 0.00017 0.00026 + 52 4PZ -0.00002 0.00033 0.00000 -0.00059 -0.00002 + 53 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 54 5PY 0.00003 0.00020 0.00000 -0.00049 0.00004 + 55 5PZ -0.00011 -0.00157 0.00000 0.00196 -0.00059 + 56 4 H 1S -0.00099 -0.00484 0.00000 0.01725 -0.00303 + 57 2S -0.00050 -0.00492 0.00000 0.00649 -0.00185 + 58 3S -0.00006 -0.00033 0.00000 -0.00248 -0.00011 + 59 4PX 0.00000 0.00000 0.00047 0.00000 0.00000 + 60 4PY -0.00010 -0.00028 0.00000 0.00017 -0.00026 + 61 4PZ -0.00002 0.00033 0.00000 0.00059 -0.00002 + 62 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 63 5PY -0.00003 -0.00020 0.00000 -0.00049 -0.00004 + 64 5PZ -0.00011 -0.00157 0.00000 -0.00196 -0.00059 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00360 + 43 9D+1 0.00000 0.00000 0.00013 + 44 9D-1 0.00000 0.00000 0.00000 0.00013 + 45 9D+2 0.00000 0.00196 0.00000 0.00000 0.00126 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.01261 0.00000 -0.00356 0.00930 + 48 2S 0.00000 0.00726 0.00000 -0.00185 0.00443 + 49 3S 0.00000 0.00041 0.00000 0.00029 0.00026 + 50 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 51 4PY 0.00000 -0.00111 0.00000 0.00008 -0.00089 + 52 4PZ 0.00000 0.00015 0.00000 -0.00014 0.00028 + 53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 54 5PY 0.00000 -0.00011 0.00000 0.00013 -0.00005 + 55 5PZ 0.00000 0.00233 0.00000 0.00012 0.00138 + 56 4 H 1S 0.00000 0.01261 0.00000 0.00356 0.00930 + 57 2S 0.00000 0.00726 0.00000 0.00185 0.00443 + 58 3S 0.00000 0.00041 0.00000 -0.00029 0.00026 + 59 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 60 4PY 0.00000 0.00111 0.00000 0.00008 0.00089 + 61 4PZ 0.00000 0.00015 0.00000 0.00014 0.00028 + 62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 63 5PY 0.00000 0.00011 0.00000 0.00013 0.00005 + 64 5PZ 0.00000 0.00233 0.00000 -0.00012 0.00138 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.19447 + 48 2S 0.00000 0.10663 0.06940 + 49 3S 0.00000 -0.00191 0.00113 0.00132 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 51 4PY 0.00000 -0.01173 -0.00614 -0.00030 0.00000 + 52 4PZ 0.00000 0.00795 0.00397 -0.00005 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 54 5PY 0.00000 -0.01029 -0.00922 -0.00083 0.00000 + 55 5PZ 0.00000 0.01276 0.01024 0.00158 0.00000 + 56 4 H 1S 0.00000 -0.04186 -0.04222 0.00600 0.00000 + 57 2S 0.00000 -0.04222 -0.03588 0.00109 0.00000 + 58 3S 0.00000 0.00600 0.00109 -0.00113 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 60 4PY 0.00000 0.00358 -0.00012 0.00008 0.00000 + 61 4PZ 0.00000 -0.00181 -0.00251 0.00013 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 63 5PY 0.00000 -0.00962 -0.00845 -0.00073 0.00000 + 64 5PZ 0.00000 0.00635 -0.00019 -0.00098 0.00000 + 51 52 53 54 55 + 51 4PY 0.00098 + 52 4PZ -0.00053 0.00043 + 53 5PX 0.00000 0.00000 0.00005 + 54 5PY 0.00062 -0.00046 0.00000 0.00203 + 55 5PZ -0.00130 0.00043 0.00000 -0.00177 0.00343 + 56 4 H 1S -0.00358 -0.00181 0.00000 0.00962 0.00635 + 57 2S 0.00012 -0.00251 0.00000 0.00845 -0.00019 + 58 3S -0.00008 0.00013 0.00000 0.00073 -0.00098 + 59 4PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 60 4PY -0.00059 0.00016 0.00000 0.00057 0.00046 + 61 4PZ -0.00016 0.00002 0.00000 0.00051 -0.00002 + 62 5PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 63 5PY 0.00057 -0.00051 0.00000 0.00193 -0.00161 + 64 5PZ -0.00046 -0.00002 0.00000 0.00161 -0.00028 + 56 57 58 59 60 + 56 4 H 1S 0.19447 + 57 2S 0.10663 0.06940 + 58 3S -0.00191 0.00113 0.00132 + 59 4PX 0.00000 0.00000 0.00000 0.00010 + 60 4PY 0.01173 0.00614 0.00030 0.00000 0.00098 + 61 4PZ 0.00795 0.00397 -0.00005 0.00000 0.00053 + 62 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000 + 63 5PY 0.01029 0.00922 0.00083 0.00000 0.00062 + 64 5PZ 0.01276 0.01024 0.00158 0.00000 0.00130 + 61 62 63 64 + 61 4PZ 0.00043 + 62 5PX 0.00000 0.00005 + 63 5PY 0.00046 0.00000 0.00203 + 64 5PZ 0.00043 0.00000 0.00177 0.00343 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04488 + 2 2S -0.08915 0.22406 + 3 3S -0.13460 0.26237 0.32668 + 4 4S -0.02305 0.03868 0.06001 0.01839 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.24018 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02097 0.04745 0.12771 0.06573 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.17204 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01279 0.03840 0.07829 0.03302 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02281 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00144 -0.00046 -0.00078 -0.00008 0.00000 + 14 8D 0 -0.00119 0.00267 -0.00108 -0.00286 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01262 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00003 -0.00037 -0.00056 -0.00015 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00171 -0.00516 -0.00525 -0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01492 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00005 -0.00019 -0.00038 -0.00022 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00620 -0.01029 0.00107 0.00705 0.00000 + 25 2S -0.00941 0.01549 -0.01674 -0.01888 0.00000 + 26 3S 0.01149 -0.01370 -0.03932 -0.01790 0.00000 + 27 4S 0.00681 -0.00847 -0.01639 -0.00713 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.16183 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.02625 0.05296 0.01374 -0.03382 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.08330 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01148 -0.01265 -0.02218 -0.00926 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00156 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00109 -0.00191 -0.00275 -0.00080 0.00000 + 37 8D 0 -0.00674 0.01246 0.00828 -0.00304 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.02272 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00212 0.00372 0.00318 -0.00047 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01000 -0.01529 -0.01414 0.00112 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00550 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00347 -0.00597 -0.00603 0.00033 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000 + 48 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000 + 49 3S -0.00082 0.00090 0.00190 0.00094 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00495 + 51 4PY 0.00025 0.00003 0.00027 -0.00032 0.00000 + 52 4PZ -0.00108 0.00142 0.00050 -0.00045 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00345 + 54 5PY 0.00083 -0.00132 -0.00230 -0.00084 0.00000 + 55 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000 + 56 4 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000 + 57 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000 + 58 3S -0.00082 0.00090 0.00190 0.00094 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00495 + 60 4PY -0.00025 -0.00003 -0.00027 0.00032 0.00000 + 61 4PZ -0.00108 0.00142 0.00050 -0.00045 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00345 + 63 5PY -0.00083 0.00132 0.00230 0.00084 0.00000 + 64 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000 + 6 7 8 9 10 + 6 5PY 0.40696 + 7 5PZ 0.00000 0.29462 + 8 6PX 0.00000 0.00000 0.12324 + 9 6PY 0.29212 0.00000 0.00000 0.21030 + 10 6PZ 0.00000 0.13910 0.00000 0.00000 0.06706 + 11 7PX 0.00000 0.00000 0.01634 0.00000 0.00000 + 12 7PY 0.05978 0.00000 0.00000 0.04403 0.00000 + 13 7PZ 0.00000 -0.00027 0.00000 0.00000 -0.00028 + 14 8D 0 0.00000 -0.01591 0.00000 0.00000 -0.00715 + 15 8D+1 0.00000 0.00000 -0.00904 0.00000 0.00000 + 16 8D-1 -0.01060 0.00000 0.00000 -0.00734 0.00000 + 17 8D+2 0.00000 -0.00055 0.00000 0.00000 -0.00029 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00290 0.00000 0.00000 0.00076 + 20 9D+1 0.00000 0.00000 -0.01069 0.00000 0.00000 + 21 9D-1 -0.01033 0.00000 0.00000 -0.00712 0.00000 + 22 9D+2 0.00000 -0.00088 0.00000 0.00000 -0.00038 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.04589 0.00000 0.00000 0.02498 + 25 2S 0.00000 -0.11198 0.00000 0.00000 -0.05499 + 26 3S 0.00000 -0.08356 0.00000 0.00000 -0.04168 + 27 4S 0.00000 -0.02895 0.00000 0.00000 -0.01355 + 28 5PX 0.00000 0.00000 0.11592 0.00000 0.00000 + 29 5PY 0.03326 0.00000 0.00000 0.01294 0.00000 + 30 5PZ 0.00000 -0.19561 0.00000 0.00000 -0.08293 + 31 6PX 0.00000 0.00000 0.05967 0.00000 0.00000 + 32 6PY -0.08432 0.00000 0.00000 -0.06270 0.00000 + 33 6PZ 0.00000 -0.03568 0.00000 0.00000 -0.01636 + 34 7PX 0.00000 0.00000 0.00111 0.00000 0.00000 + 35 7PY -0.03935 0.00000 0.00000 -0.02880 0.00000 + 36 7PZ 0.00000 -0.00263 0.00000 0.00000 -0.00130 + 37 8D 0 0.00000 -0.02292 0.00000 0.00000 -0.00954 + 38 8D+1 0.00000 0.00000 0.01627 0.00000 0.00000 + 39 8D-1 0.04252 0.00000 0.00000 0.03145 0.00000 + 40 8D+2 0.00000 -0.00450 0.00000 0.00000 -0.00168 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.01457 0.00000 0.00000 0.00508 + 43 9D+1 0.00000 0.00000 -0.00394 0.00000 0.00000 + 44 9D-1 0.00452 0.00000 0.00000 0.00347 0.00000 + 45 9D+2 0.00000 0.00475 0.00000 0.00000 0.00133 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.04457 0.02369 0.00000 -0.04033 0.00641 + 48 2S 0.01935 0.03467 0.00000 0.00826 0.01351 + 49 3S 0.02211 0.00389 0.00000 0.01598 0.00177 + 50 4PX 0.00000 0.00000 0.00355 0.00000 0.00000 + 51 4PY -0.00311 -0.00089 0.00000 -0.00191 -0.00003 + 52 4PZ -0.00048 -0.00350 0.00000 -0.00070 -0.00168 + 53 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000 + 54 5PY -0.01734 -0.00327 0.00000 -0.01158 -0.00160 + 55 5PZ 0.02505 0.00840 0.00000 0.01755 0.00287 + 56 4 H 1S 0.04457 0.02369 0.00000 0.04033 0.00641 + 57 2S -0.01935 0.03467 0.00000 -0.00826 0.01351 + 58 3S -0.02211 0.00389 0.00000 -0.01598 0.00177 + 59 4PX 0.00000 0.00000 0.00355 0.00000 0.00000 + 60 4PY -0.00311 0.00089 0.00000 -0.00191 0.00003 + 61 4PZ 0.00048 -0.00350 0.00000 0.00070 -0.00168 + 62 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000 + 63 5PY -0.01734 0.00327 0.00000 -0.01158 0.00160 + 64 5PZ -0.02505 0.00840 0.00000 -0.01755 0.00287 + 11 12 13 14 15 + 11 7PX 0.00217 + 12 7PY 0.00000 0.01082 + 13 7PZ 0.00000 0.00000 0.00009 + 14 8D 0 0.00000 0.00000 0.00002 0.00099 + 15 8D+1 -0.00120 0.00000 0.00000 0.00000 0.00066 + 16 8D-1 0.00000 -0.00107 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00001 0.00002 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00014 -0.00026 0.00000 + 20 9D+1 -0.00142 0.00000 0.00000 0.00000 0.00078 + 21 9D-1 0.00000 -0.00098 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.00003 0.00004 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 -0.00143 -0.00293 0.00000 + 25 2S 0.00000 0.00000 0.00321 0.00762 0.00000 + 26 3S 0.00000 0.00000 0.00158 0.00485 0.00000 + 27 4S 0.00000 0.00000 -0.00024 0.00140 0.00000 + 28 5PX 0.01537 0.00000 0.00000 0.00000 -0.00851 + 29 5PY 0.00000 -0.01501 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00219 0.01209 0.00000 + 31 6PX 0.00791 0.00000 0.00000 0.00000 -0.00438 + 32 6PY 0.00000 -0.01634 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00061 0.00160 0.00000 + 34 7PX 0.00015 0.00000 0.00000 0.00000 -0.00008 + 35 7PY 0.00000 -0.00679 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00002 0.00010 0.00000 + 37 8D 0 0.00000 0.00000 -0.00008 0.00161 0.00000 + 38 8D+1 0.00216 0.00000 0.00000 0.00000 -0.00119 + 39 8D-1 0.00000 0.00793 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 -0.00009 0.00033 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00038 -0.00113 0.00000 + 43 9D+1 -0.00052 0.00000 0.00000 0.00000 0.00029 + 44 9D-1 0.00000 0.00107 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00030 -0.00035 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.02173 0.00252 -0.00105 0.00000 + 48 2S 0.00000 -0.00741 0.00097 -0.00213 0.00000 + 49 3S 0.00000 0.00345 0.00006 -0.00019 0.00000 + 50 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026 + 51 4PY 0.00000 0.00013 -0.00026 -0.00001 0.00000 + 52 4PZ 0.00000 -0.00072 0.00012 0.00027 0.00000 + 53 5PX -0.00033 0.00000 0.00000 0.00000 0.00018 + 54 5PY 0.00000 -0.00096 0.00000 0.00016 0.00000 + 55 5PZ 0.00000 0.00288 0.00029 -0.00061 0.00000 + 56 4 H 1S 0.00000 0.02173 0.00252 -0.00105 0.00000 + 57 2S 0.00000 0.00741 0.00097 -0.00213 0.00000 + 58 3S 0.00000 -0.00345 0.00006 -0.00019 0.00000 + 59 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026 + 60 4PY 0.00000 0.00013 0.00026 0.00001 0.00000 + 61 4PZ 0.00000 0.00072 0.00012 0.00027 0.00000 + 62 5PX -0.00033 0.00000 0.00000 0.00000 0.00018 + 63 5PY 0.00000 -0.00096 0.00000 -0.00016 0.00000 + 64 5PZ 0.00000 -0.00288 0.00029 -0.00061 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00039 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00001 0.00000 0.00037 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00093 + 21 9D-1 0.00040 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.00005 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00017 0.00000 -0.00271 0.00000 + 25 2S 0.00000 0.00048 0.00000 0.00270 0.00000 + 26 3S 0.00000 0.00030 0.00000 0.00142 0.00000 + 27 4S 0.00000 0.00003 0.00000 -0.00059 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01005 + 29 5PY -0.00565 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00004 0.00000 -0.00737 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00517 + 32 6PY 0.00125 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00001 0.00000 -0.00116 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 35 7PY 0.00078 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 37 8D 0 0.00000 0.00002 0.00000 -0.00074 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00141 + 39 8D-1 -0.00070 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00001 0.00000 -0.00028 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00003 0.00000 0.00112 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00034 + 44 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00003 0.00000 0.00065 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00249 0.00022 0.00000 0.00434 0.00000 + 48 2S -0.00297 0.00006 0.00000 0.00227 0.00000 + 49 3S -0.00053 0.00000 0.00000 0.00012 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 51 4PY 0.00022 -0.00002 0.00000 -0.00040 0.00000 + 52 4PZ -0.00014 0.00002 0.00000 0.00009 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 54 5PY 0.00083 0.00001 0.00000 -0.00001 0.00000 + 55 5PZ -0.00084 0.00002 0.00000 0.00074 0.00000 + 56 4 H 1S 0.00249 0.00022 0.00000 0.00434 0.00000 + 57 2S 0.00297 0.00006 0.00000 0.00227 0.00000 + 58 3S 0.00053 0.00000 0.00000 0.00012 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 60 4PY 0.00022 0.00002 0.00000 0.00040 0.00000 + 61 4PZ 0.00014 0.00002 0.00000 0.00009 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 63 5PY 0.00083 -0.00001 0.00000 0.00001 0.00000 + 64 5PZ 0.00084 0.00002 0.00000 0.00074 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00041 + 22 9D+2 0.00000 0.00001 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00044 0.00000 1.03171 + 25 2S 0.00000 -0.00066 0.00000 -0.05658 0.16498 + 26 3S 0.00000 -0.00022 0.00000 -0.05941 0.08635 + 27 4S 0.00000 0.00017 0.00000 -0.00505 0.00016 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00615 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00126 0.00000 0.00208 0.00662 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00109 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00032 0.00000 0.01170 -0.01184 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00073 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00002 0.00000 0.00116 -0.00033 + 37 8D 0 0.00000 0.00009 0.00000 -0.00301 0.00887 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00063 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00004 0.00000 -0.00026 -0.00059 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00015 0.00000 -0.00347 0.00459 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00010 0.00000 -0.00283 0.00783 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00291 -0.00086 0.00000 -0.03953 0.08124 + 48 2S -0.00322 -0.00040 0.00000 -0.00034 0.01922 + 49 3S -0.00051 -0.00003 0.00000 0.00059 0.00080 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00024 0.00008 0.00000 0.00479 -0.00918 + 52 4PZ -0.00016 -0.00003 0.00000 -0.00305 0.00603 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00086 0.00001 0.00000 -0.00322 0.00090 + 55 5PZ -0.00085 -0.00011 0.00000 -0.00168 0.00576 + 56 4 H 1S 0.00291 -0.00086 0.00000 -0.03953 0.08124 + 57 2S 0.00322 -0.00040 0.00000 -0.00034 0.01922 + 58 3S 0.00051 -0.00003 0.00000 0.00059 0.00080 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00024 -0.00008 0.00000 -0.00479 0.00918 + 61 4PZ 0.00016 -0.00003 0.00000 -0.00305 0.00603 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00086 -0.00001 0.00000 0.00322 -0.00090 + 64 5PZ 0.00085 -0.00011 0.00000 -0.00168 0.00576 + 26 27 28 29 30 + 26 3S 0.05007 + 27 4S 0.00358 0.00383 + 28 5PX 0.00000 0.00000 0.10903 + 29 5PY 0.00000 0.00000 0.00000 0.19740 + 30 5PZ 0.01724 0.02472 0.00000 0.00000 0.21886 + 31 6PX 0.00000 0.00000 0.05613 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.03177 0.00000 + 33 6PZ -0.00144 0.00573 0.00000 0.00000 0.03785 + 34 7PX 0.00000 0.00000 0.00105 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00664 0.00000 + 36 7PZ 0.00021 0.00038 0.00000 0.00000 0.00193 + 37 8D 0 0.00534 0.00216 0.00000 0.00000 0.02318 + 38 8D+1 0.00000 0.00000 0.01531 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01304 0.00000 + 40 8D+2 -0.00012 0.00062 0.00000 0.00000 0.00679 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00201 -0.00222 0.00000 0.00000 -0.02551 + 43 9D+1 0.00000 0.00000 -0.00371 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.00365 0.00000 + 45 9D+2 0.00367 -0.00127 0.00000 0.00000 -0.01317 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.03692 -0.01009 0.00000 0.14487 -0.08566 + 48 2S 0.00667 -0.00616 0.00000 0.10193 -0.05539 + 49 3S -0.00009 -0.00059 0.00000 -0.00020 -0.00400 + 50 4PX 0.00000 0.00000 0.00334 0.00000 0.00000 + 51 4PY -0.00425 0.00091 0.00000 -0.00604 0.00727 + 52 4PZ 0.00306 -0.00007 0.00000 0.00629 0.00005 + 53 5PX 0.00000 0.00000 -0.00232 0.00000 0.00000 + 54 5PY 0.00091 0.00037 0.00000 -0.01696 0.00197 + 55 5PZ 0.00250 -0.00156 0.00000 0.00985 -0.01643 + 56 4 H 1S 0.03692 -0.01009 0.00000 -0.14487 -0.08566 + 57 2S 0.00667 -0.00616 0.00000 -0.10193 -0.05539 + 58 3S -0.00009 -0.00059 0.00000 0.00020 -0.00400 + 59 4PX 0.00000 0.00000 0.00334 0.00000 0.00000 + 60 4PY 0.00425 -0.00091 0.00000 -0.00604 -0.00727 + 61 4PZ 0.00306 -0.00007 0.00000 -0.00629 0.00005 + 62 5PX 0.00000 0.00000 -0.00232 0.00000 0.00000 + 63 5PY -0.00091 -0.00037 0.00000 -0.01696 -0.00197 + 64 5PZ 0.00250 -0.00156 0.00000 -0.00985 -0.01643 + 31 32 33 34 35 + 31 6PX 0.02889 + 32 6PY 0.00000 0.02515 + 33 6PZ 0.00000 0.00000 0.00970 + 34 7PX 0.00054 0.00000 0.00000 0.00001 + 35 7PY 0.00000 0.01011 0.00000 0.00000 0.00430 + 36 7PZ 0.00000 0.00000 0.00060 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00275 0.00000 0.00000 + 38 8D+1 0.00788 0.00000 0.00000 0.00015 0.00000 + 39 8D-1 0.00000 -0.01209 0.00000 0.00000 -0.00495 + 40 8D+2 0.00000 0.00000 0.00102 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00388 0.00000 0.00000 + 43 9D+1 -0.00191 0.00000 0.00000 -0.00004 0.00000 + 44 9D-1 0.00000 -0.00173 0.00000 0.00000 -0.00064 + 45 9D+2 0.00000 0.00000 -0.00258 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.03872 -0.02173 0.00000 0.01183 + 48 2S 0.00000 0.01592 -0.01087 0.00000 0.00321 + 49 3S 0.00000 -0.00498 -0.00094 0.00000 -0.00224 + 50 4PX 0.00172 0.00000 0.00000 0.00003 0.00000 + 51 4PY 0.00000 -0.00051 0.00210 0.00000 0.00001 + 52 4PZ 0.00000 0.00136 -0.00056 0.00000 0.00037 + 53 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000 + 54 5PY 0.00000 0.00051 0.00044 0.00000 0.00089 + 55 5PZ 0.00000 -0.00364 -0.00287 0.00000 -0.00203 + 56 4 H 1S 0.00000 -0.03872 -0.02173 0.00000 -0.01183 + 57 2S 0.00000 -0.01592 -0.01087 0.00000 -0.00321 + 58 3S 0.00000 0.00498 -0.00094 0.00000 0.00224 + 59 4PX 0.00172 0.00000 0.00000 0.00003 0.00000 + 60 4PY 0.00000 -0.00051 -0.00210 0.00000 0.00001 + 61 4PZ 0.00000 -0.00136 -0.00056 0.00000 -0.00037 + 62 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000 + 63 5PY 0.00000 0.00051 -0.00044 0.00000 0.00089 + 64 5PZ 0.00000 0.00364 -0.00287 0.00000 0.00203 + 36 37 38 39 40 + 36 7PZ 0.00005 + 37 8D 0 0.00012 0.00304 + 38 8D+1 0.00000 0.00000 0.00215 + 39 8D-1 0.00000 0.00000 0.00000 0.00584 + 40 8D+2 0.00004 0.00074 0.00000 0.00000 0.00024 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00013 -0.00272 0.00000 0.00000 -0.00092 + 43 9D+1 0.00000 0.00000 -0.00052 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00081 0.00000 + 45 9D+2 -0.00010 -0.00109 0.00000 0.00000 -0.00048 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00099 -0.00484 0.00000 -0.01725 -0.00303 + 48 2S -0.00050 -0.00492 0.00000 -0.00649 -0.00185 + 49 3S -0.00006 -0.00033 0.00000 0.00248 -0.00011 + 50 4PX 0.00000 0.00000 0.00047 0.00000 0.00000 + 51 4PY 0.00010 0.00028 0.00000 0.00017 0.00026 + 52 4PZ -0.00002 0.00033 0.00000 -0.00059 -0.00002 + 53 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 54 5PY 0.00003 0.00020 0.00000 -0.00049 0.00004 + 55 5PZ -0.00011 -0.00157 0.00000 0.00196 -0.00059 + 56 4 H 1S -0.00099 -0.00484 0.00000 0.01725 -0.00303 + 57 2S -0.00050 -0.00492 0.00000 0.00649 -0.00185 + 58 3S -0.00006 -0.00033 0.00000 -0.00248 -0.00011 + 59 4PX 0.00000 0.00000 0.00047 0.00000 0.00000 + 60 4PY -0.00010 -0.00028 0.00000 0.00017 -0.00026 + 61 4PZ -0.00002 0.00033 0.00000 0.00059 -0.00002 + 62 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 63 5PY -0.00003 -0.00020 0.00000 -0.00049 -0.00004 + 64 5PZ -0.00011 -0.00157 0.00000 -0.00196 -0.00059 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00360 + 43 9D+1 0.00000 0.00000 0.00013 + 44 9D-1 0.00000 0.00000 0.00000 0.00013 + 45 9D+2 0.00000 0.00196 0.00000 0.00000 0.00126 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.01261 0.00000 -0.00356 0.00930 + 48 2S 0.00000 0.00726 0.00000 -0.00185 0.00443 + 49 3S 0.00000 0.00041 0.00000 0.00029 0.00026 + 50 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 51 4PY 0.00000 -0.00111 0.00000 0.00008 -0.00089 + 52 4PZ 0.00000 0.00015 0.00000 -0.00014 0.00028 + 53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 54 5PY 0.00000 -0.00011 0.00000 0.00013 -0.00005 + 55 5PZ 0.00000 0.00233 0.00000 0.00012 0.00138 + 56 4 H 1S 0.00000 0.01261 0.00000 0.00356 0.00930 + 57 2S 0.00000 0.00726 0.00000 0.00185 0.00443 + 58 3S 0.00000 0.00041 0.00000 -0.00029 0.00026 + 59 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 60 4PY 0.00000 0.00111 0.00000 0.00008 0.00089 + 61 4PZ 0.00000 0.00015 0.00000 0.00014 0.00028 + 62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 63 5PY 0.00000 0.00011 0.00000 0.00013 0.00005 + 64 5PZ 0.00000 0.00233 0.00000 -0.00012 0.00138 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.19447 + 48 2S 0.00000 0.10663 0.06940 + 49 3S 0.00000 -0.00191 0.00113 0.00132 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 51 4PY 0.00000 -0.01173 -0.00614 -0.00030 0.00000 + 52 4PZ 0.00000 0.00795 0.00397 -0.00005 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 54 5PY 0.00000 -0.01029 -0.00922 -0.00083 0.00000 + 55 5PZ 0.00000 0.01276 0.01024 0.00158 0.00000 + 56 4 H 1S 0.00000 -0.04186 -0.04222 0.00600 0.00000 + 57 2S 0.00000 -0.04222 -0.03588 0.00109 0.00000 + 58 3S 0.00000 0.00600 0.00109 -0.00113 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 60 4PY 0.00000 0.00358 -0.00012 0.00008 0.00000 + 61 4PZ 0.00000 -0.00181 -0.00251 0.00013 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 63 5PY 0.00000 -0.00962 -0.00845 -0.00073 0.00000 + 64 5PZ 0.00000 0.00635 -0.00019 -0.00098 0.00000 + 51 52 53 54 55 + 51 4PY 0.00098 + 52 4PZ -0.00053 0.00043 + 53 5PX 0.00000 0.00000 0.00005 + 54 5PY 0.00062 -0.00046 0.00000 0.00203 + 55 5PZ -0.00130 0.00043 0.00000 -0.00177 0.00343 + 56 4 H 1S -0.00358 -0.00181 0.00000 0.00962 0.00635 + 57 2S 0.00012 -0.00251 0.00000 0.00845 -0.00019 + 58 3S -0.00008 0.00013 0.00000 0.00073 -0.00098 + 59 4PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 60 4PY -0.00059 0.00016 0.00000 0.00057 0.00046 + 61 4PZ -0.00016 0.00002 0.00000 0.00051 -0.00002 + 62 5PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 63 5PY 0.00057 -0.00051 0.00000 0.00193 -0.00161 + 64 5PZ -0.00046 -0.00002 0.00000 0.00161 -0.00028 + 56 57 58 59 60 + 56 4 H 1S 0.19447 + 57 2S 0.10663 0.06940 + 58 3S -0.00191 0.00113 0.00132 + 59 4PX 0.00000 0.00000 0.00000 0.00010 + 60 4PY 0.01173 0.00614 0.00030 0.00000 0.00098 + 61 4PZ 0.00795 0.00397 -0.00005 0.00000 0.00053 + 62 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000 + 63 5PY 0.01029 0.00922 0.00083 0.00000 0.00062 + 64 5PZ 0.01276 0.01024 0.00158 0.00000 0.00130 + 61 62 63 64 + 61 4PZ 0.00043 + 62 5PX 0.00000 0.00005 + 63 5PY 0.00046 0.00000 0.00203 + 64 5PZ 0.00043 0.00000 0.00177 0.00343 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08977 + 2 2S -0.04015 0.44811 + 3 3S -0.04948 0.41571 0.65336 + 4 4S -0.00323 0.03002 0.08757 0.03678 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.48036 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.17248 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00596 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00019 0.00014 0.00103 0.00000 + 25 2S -0.00044 0.00554 -0.01233 -0.01534 0.00000 + 26 3S 0.00120 -0.00797 -0.04263 -0.02491 0.00000 + 27 4S 0.00051 -0.00370 -0.01498 -0.01165 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.02988 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00249 0.02973 0.00968 -0.00913 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.02498 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00208 -0.01127 -0.02844 -0.00793 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00018 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00007 -0.00068 -0.00191 -0.00077 0.00000 + 37 8D 0 -0.00150 0.01037 0.00467 -0.00024 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01162 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00181 -0.01195 -0.01230 0.00034 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00256 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00019 -0.00132 0.00191 0.00000 + 48 2S 0.00027 -0.00302 -0.00452 0.00536 0.00000 + 49 3S -0.00004 0.00024 0.00110 0.00115 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 51 4PY 0.00000 0.00000 -0.00002 0.00003 0.00000 + 52 4PZ 0.00000 0.00002 0.00006 -0.00008 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 54 5PY -0.00003 0.00028 0.00092 0.00036 0.00000 + 55 5PZ 0.00032 -0.00323 -0.00564 0.00065 0.00000 + 56 4 H 1S 0.00000 -0.00019 -0.00132 0.00191 0.00000 + 57 2S 0.00027 -0.00302 -0.00452 0.00536 0.00000 + 58 3S -0.00004 0.00024 0.00110 0.00115 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 60 4PY 0.00000 0.00000 -0.00002 0.00003 0.00000 + 61 4PZ 0.00000 0.00002 0.00006 -0.00008 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 63 5PY -0.00003 0.00028 0.00092 0.00036 0.00000 + 64 5PZ 0.00032 -0.00323 -0.00564 0.00065 0.00000 + 6 7 8 9 10 + 6 5PY 0.81392 + 7 5PZ 0.00000 0.58923 + 8 6PX 0.00000 0.00000 0.24648 + 9 6PY 0.29286 0.00000 0.00000 0.42061 + 10 6PZ 0.00000 0.13945 0.00000 0.00000 0.13411 + 11 7PX 0.00000 0.00000 0.01865 0.00000 0.00000 + 12 7PY 0.01563 0.00000 0.00000 0.05026 0.00000 + 13 7PZ 0.00000 -0.00007 0.00000 0.00000 -0.00032 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 -0.00186 0.00000 0.00000 -0.00768 + 25 2S 0.00000 0.04586 0.00000 0.00000 0.06382 + 26 3S 0.00000 0.02308 0.00000 0.00000 0.04098 + 27 4S 0.00000 0.00192 0.00000 0.00000 0.00453 + 28 5PX 0.00000 0.00000 0.06700 0.00000 0.00000 + 29 5PY 0.00614 0.00000 0.00000 0.00748 0.00000 + 30 5PZ 0.00000 0.10941 0.00000 0.00000 0.04551 + 31 6PX 0.00000 0.00000 0.06469 0.00000 0.00000 + 32 6PY -0.02529 0.00000 0.00000 -0.06798 0.00000 + 33 6PZ 0.00000 0.00402 0.00000 0.00000 0.00010 + 34 7PX 0.00000 0.00000 0.00068 0.00000 0.00000 + 35 7PY -0.00462 0.00000 0.00000 -0.01754 0.00000 + 36 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00051 + 37 8D 0 0.00000 0.01257 0.00000 0.00000 -0.00047 + 38 8D+1 0.00000 0.00000 0.01228 0.00000 0.00000 + 39 8D-1 0.02175 0.00000 0.00000 0.02372 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00246 0.00000 0.00000 0.00360 + 43 9D+1 0.00000 0.00000 -0.00486 0.00000 0.00000 + 44 9D-1 0.00210 0.00000 0.00000 0.00428 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00055 -0.00056 0.00000 -0.00646 -0.00197 + 48 2S 0.00115 -0.00394 0.00000 0.00242 -0.00758 + 49 3S 0.00044 -0.00015 0.00000 0.00179 -0.00038 + 50 4PX 0.00000 0.00000 0.00029 0.00000 0.00000 + 51 4PY 0.00001 -0.00001 0.00000 0.00004 -0.00001 + 52 4PZ -0.00001 0.00008 0.00000 -0.00014 0.00049 + 53 5PX 0.00000 0.00000 -0.00110 0.00000 0.00000 + 54 5PY -0.00033 -0.00044 0.00000 -0.00214 -0.00080 + 55 5PZ 0.00334 -0.00140 0.00000 0.00874 -0.00146 + 56 4 H 1S -0.00055 -0.00056 0.00000 -0.00646 -0.00197 + 57 2S 0.00115 -0.00394 0.00000 0.00242 -0.00758 + 58 3S 0.00044 -0.00015 0.00000 0.00179 -0.00038 + 59 4PX 0.00000 0.00000 0.00029 0.00000 0.00000 + 60 4PY 0.00001 -0.00001 0.00000 0.00004 -0.00001 + 61 4PZ -0.00001 0.00008 0.00000 -0.00014 0.00049 + 62 5PX 0.00000 0.00000 -0.00110 0.00000 0.00000 + 63 5PY -0.00033 -0.00044 0.00000 -0.00214 -0.00080 + 64 5PZ 0.00334 -0.00140 0.00000 0.00874 -0.00146 + 11 12 13 14 15 + 11 7PX 0.00433 + 12 7PY 0.00000 0.02163 + 13 7PZ 0.00000 0.00000 0.00018 + 14 8D 0 0.00000 0.00000 0.00000 0.00198 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00133 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00027 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00081 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00023 -0.00025 0.00000 + 25 2S 0.00000 0.00000 -0.00262 0.00280 0.00000 + 26 3S 0.00000 0.00000 -0.00180 0.00049 0.00000 + 27 4S 0.00000 0.00000 0.00019 0.00001 0.00000 + 28 5PX 0.00592 0.00000 0.00000 0.00000 0.00279 + 29 5PY 0.00000 -0.00578 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00031 0.00528 0.00000 + 31 6PX 0.01024 0.00000 0.00000 0.00000 0.00079 + 32 6PY 0.00000 -0.02115 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00041 -0.00010 0.00000 + 34 7PX 0.00024 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -0.01093 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00001 0.00030 0.00000 + 38 8D+1 0.00037 0.00000 0.00000 0.00000 0.00077 + 39 8D-1 0.00000 0.00135 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00023 0.00005 0.00000 + 43 9D+1 -0.00037 0.00000 0.00000 0.00000 -0.00002 + 44 9D-1 0.00000 0.00077 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00745 -0.00166 -0.00003 0.00000 + 48 2S 0.00000 -0.00435 -0.00109 -0.00009 0.00000 + 49 3S 0.00000 0.00126 -0.00004 0.00000 0.00000 + 50 4PX 0.00009 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00002 -0.00004 0.00000 0.00000 + 52 4PZ 0.00000 -0.00010 -0.00001 0.00001 0.00000 + 53 5PX -0.00028 0.00000 0.00000 0.00000 -0.00001 + 54 5PY 0.00000 -0.00059 0.00000 -0.00001 0.00000 + 55 5PZ 0.00000 0.00139 -0.00002 -0.00001 0.00000 + 56 4 H 1S 0.00000 -0.00745 -0.00166 -0.00003 0.00000 + 57 2S 0.00000 -0.00435 -0.00109 -0.00009 0.00000 + 58 3S 0.00000 0.00126 -0.00004 0.00000 0.00000 + 59 4PX 0.00009 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00002 -0.00004 0.00000 0.00000 + 61 4PZ 0.00000 -0.00010 -0.00001 0.00001 0.00000 + 62 5PX -0.00028 0.00000 0.00000 0.00000 -0.00001 + 63 5PY 0.00000 -0.00059 0.00000 -0.00001 0.00000 + 64 5PZ 0.00000 0.00139 -0.00002 -0.00001 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00079 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00073 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00185 + 21 9D-1 0.00041 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 -0.00111 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00262 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00062 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00934 + 29 5PY 0.00185 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00096 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00412 + 32 6PY -0.00022 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00050 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 35 7PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00015 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00098 + 39 8D-1 0.00045 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00004 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00006 0.00000 0.00000 0.00118 0.00000 + 48 2S 0.00013 0.00000 0.00000 0.00057 0.00000 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 51 4PY 0.00000 0.00000 0.00000 0.00010 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 54 5PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 55 5PZ 0.00006 0.00000 0.00000 -0.00001 0.00000 + 56 4 H 1S 0.00006 0.00000 0.00000 0.00118 0.00000 + 57 2S 0.00013 0.00000 0.00000 0.00057 0.00000 + 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 60 4PY 0.00000 0.00000 0.00000 0.00010 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 63 5PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 64 5PZ 0.00006 0.00000 0.00000 -0.00001 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00081 + 22 9D+2 0.00000 0.00002 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00000 0.00000 0.00000 2.06342 + 25 2S 0.00000 0.00000 0.00000 -0.02333 0.32996 + 26 3S 0.00000 0.00000 0.00000 -0.02134 0.13823 + 27 4S 0.00000 0.00000 0.00000 -0.00075 0.00014 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00571 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00087 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00011 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00044 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00009 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00083 0.00006 0.00000 -0.00387 0.05284 + 48 2S 0.00084 0.00003 0.00000 -0.00006 0.01789 + 49 3S 0.00001 0.00000 0.00000 0.00005 0.00045 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00002 0.00000 0.00000 -0.00074 0.00608 + 52 4PZ 0.00006 0.00000 0.00000 -0.00030 0.00254 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY -0.00014 0.00000 0.00000 0.00075 -0.00087 + 55 5PZ 0.00025 0.00002 0.00000 -0.00025 0.00356 + 56 4 H 1S 0.00083 0.00006 0.00000 -0.00387 0.05284 + 57 2S 0.00084 0.00003 0.00000 -0.00006 0.01789 + 58 3S 0.00001 0.00000 0.00000 0.00005 0.00045 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00002 0.00000 0.00000 -0.00074 0.00608 + 61 4PZ 0.00006 0.00000 0.00000 -0.00030 0.00254 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY -0.00014 0.00000 0.00000 0.00075 -0.00087 + 64 5PZ 0.00025 0.00002 0.00000 -0.00025 0.00356 + 26 27 28 29 30 + 26 3S 0.10014 + 27 4S 0.00549 0.00767 + 28 5PX 0.00000 0.00000 0.21807 + 29 5PY 0.00000 0.00000 0.00000 0.39480 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.43772 + 31 6PX 0.00000 0.00000 0.05958 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.03372 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.04017 + 34 7PX 0.00000 0.00000 0.00032 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00202 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00059 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.03324 -0.00680 0.00000 0.09364 0.03525 + 48 2S 0.00970 -0.00900 0.00000 0.03607 0.01248 + 49 3S -0.00009 -0.00104 0.00000 -0.00001 0.00015 + 50 4PX 0.00000 0.00000 0.00140 0.00000 0.00000 + 51 4PY 0.00175 -0.00009 0.00000 0.00281 0.00410 + 52 4PZ 0.00080 0.00000 0.00000 0.00354 0.00000 + 53 5PX 0.00000 0.00000 -0.00141 0.00000 0.00000 + 54 5PY -0.00092 -0.00017 0.00000 -0.00293 0.00054 + 55 5PZ 0.00161 -0.00046 0.00000 0.00272 -0.00708 + 56 4 H 1S 0.03324 -0.00680 0.00000 0.09364 0.03525 + 57 2S 0.00970 -0.00900 0.00000 0.03607 0.01248 + 58 3S -0.00009 -0.00104 0.00000 -0.00001 0.00015 + 59 4PX 0.00000 0.00000 0.00140 0.00000 0.00000 + 60 4PY 0.00175 -0.00009 0.00000 0.00281 0.00410 + 61 4PZ 0.00080 0.00000 0.00000 0.00354 0.00000 + 62 5PX 0.00000 0.00000 -0.00141 0.00000 0.00000 + 63 5PY -0.00092 -0.00017 0.00000 -0.00293 0.00054 + 64 5PZ 0.00161 -0.00046 0.00000 0.00272 -0.00708 + 31 32 33 34 35 + 31 6PX 0.05778 + 32 6PY 0.00000 0.05029 + 33 6PZ 0.00000 0.00000 0.01940 + 34 7PX 0.00065 0.00000 0.00000 0.00002 + 35 7PY 0.00000 0.01213 0.00000 0.00000 0.00861 + 36 7PZ 0.00000 0.00000 0.00072 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.03683 0.01316 0.00000 0.00489 + 48 2S 0.00000 0.01440 0.00626 0.00000 0.00241 + 49 3S 0.00000 -0.00129 0.00015 0.00000 -0.00123 + 50 4PX 0.00098 0.00000 0.00000 0.00001 0.00000 + 51 4PY 0.00000 -0.00006 0.00060 0.00000 0.00000 + 52 4PZ 0.00000 0.00039 -0.00022 0.00000 0.00001 + 53 5PX -0.00173 0.00000 0.00000 -0.00002 0.00000 + 54 5PY 0.00000 0.00040 0.00019 0.00000 0.00079 + 55 5PZ 0.00000 -0.00154 -0.00338 0.00000 -0.00028 + 56 4 H 1S 0.00000 0.03683 0.01316 0.00000 0.00489 + 57 2S 0.00000 0.01440 0.00626 0.00000 0.00241 + 58 3S 0.00000 -0.00129 0.00015 0.00000 -0.00123 + 59 4PX 0.00098 0.00000 0.00000 0.00001 0.00000 + 60 4PY 0.00000 -0.00006 0.00060 0.00000 0.00000 + 61 4PZ 0.00000 0.00039 -0.00022 0.00000 0.00001 + 62 5PX -0.00173 0.00000 0.00000 -0.00002 0.00000 + 63 5PY 0.00000 0.00040 0.00019 0.00000 0.00079 + 64 5PZ 0.00000 -0.00154 -0.00338 0.00000 -0.00028 + 36 37 38 39 40 + 36 7PZ 0.00009 + 37 8D 0 0.00000 0.00608 + 38 8D+1 0.00000 0.00000 0.00430 + 39 8D-1 0.00000 0.00000 0.00000 0.01169 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00047 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00274 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.00052 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00082 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00049 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00026 0.00026 0.00000 0.01084 0.00150 + 48 2S 0.00024 0.00005 0.00000 0.00082 0.00018 + 49 3S 0.00002 0.00000 0.00000 -0.00001 0.00000 + 50 4PX 0.00000 0.00000 -0.00022 0.00000 0.00000 + 51 4PY 0.00000 -0.00010 0.00000 0.00007 0.00000 + 52 4PZ -0.00001 -0.00020 0.00000 -0.00009 0.00001 + 53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 54 5PY 0.00000 -0.00004 0.00000 0.00004 -0.00001 + 55 5PZ -0.00011 0.00045 0.00000 0.00053 0.00005 + 56 4 H 1S 0.00026 0.00026 0.00000 0.01084 0.00150 + 57 2S 0.00024 0.00005 0.00000 0.00082 0.00018 + 58 3S 0.00002 0.00000 0.00000 -0.00001 0.00000 + 59 4PX 0.00000 0.00000 -0.00022 0.00000 0.00000 + 60 4PY 0.00000 -0.00010 0.00000 0.00007 0.00000 + 61 4PZ -0.00001 -0.00020 0.00000 -0.00009 0.00001 + 62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 63 5PY 0.00000 -0.00004 0.00000 0.00004 -0.00001 + 64 5PZ -0.00011 0.00045 0.00000 0.00053 0.00005 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00720 + 43 9D+1 0.00000 0.00000 0.00025 + 44 9D-1 0.00000 0.00000 0.00000 0.00027 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00252 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00070 0.00000 0.00228 -0.00468 + 48 2S 0.00000 -0.00022 0.00000 0.00066 -0.00123 + 49 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 50 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 51 4PY 0.00000 0.00039 0.00000 -0.00001 0.00035 + 52 4PZ 0.00000 -0.00007 0.00000 -0.00006 -0.00005 + 53 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 54 5PY 0.00000 0.00006 0.00000 -0.00004 0.00003 + 55 5PZ 0.00000 -0.00168 0.00000 0.00009 -0.00019 + 56 4 H 1S 0.00000 -0.00070 0.00000 0.00228 -0.00468 + 57 2S 0.00000 -0.00022 0.00000 0.00066 -0.00123 + 58 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 59 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 60 4PY 0.00000 0.00039 0.00000 -0.00001 0.00035 + 61 4PZ 0.00000 -0.00007 0.00000 -0.00006 -0.00005 + 62 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 63 5PY 0.00000 0.00006 0.00000 -0.00004 0.00003 + 64 5PZ 0.00000 -0.00168 0.00000 0.00009 -0.00019 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.38894 + 48 2S 0.00000 0.14605 0.13881 + 49 3S 0.00000 -0.00116 0.00159 0.00263 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 -0.00365 -0.01698 0.00256 0.00000 + 57 2S 0.00000 -0.01698 -0.03338 0.00115 0.00000 + 58 3S 0.00000 0.00256 0.00115 -0.00187 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00041 -0.00003 0.00001 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 63 5PY 0.00000 -0.00732 -0.00914 -0.00033 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 4PY 0.00196 + 52 4PZ 0.00000 0.00086 + 53 5PX 0.00000 0.00000 0.00010 + 54 5PY 0.00058 0.00000 0.00000 0.00405 + 55 5PZ 0.00000 0.00040 0.00000 0.00000 0.00685 + 56 4 H 1S 0.00041 0.00000 0.00000 -0.00732 0.00000 + 57 2S -0.00003 0.00000 0.00000 -0.00914 0.00000 + 58 3S 0.00001 0.00000 0.00000 -0.00033 0.00000 + 59 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 60 4PY 0.00010 0.00000 0.00000 -0.00024 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 63 5PY -0.00024 0.00000 0.00000 -0.00123 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 + 56 57 58 59 60 + 56 4 H 1S 0.38894 + 57 2S 0.14605 0.13881 + 58 3S -0.00116 0.00159 0.00263 + 59 4PX 0.00000 0.00000 0.00000 0.00020 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00196 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00058 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 + 61 4PZ 0.00086 + 62 5PX 0.00000 0.00010 + 63 5PY 0.00000 0.00000 0.00405 + 64 5PZ 0.00040 0.00000 0.00000 0.00685 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99919 0.99960 0.99960 0.00000 + 2 2S 0.85175 0.42587 0.42587 0.00000 + 3 3S 0.99024 0.49512 0.49512 0.00000 + 4 4S 0.10132 0.05066 0.05066 0.00000 + 5 5PX 0.72233 0.36117 0.36117 0.00000 + 6 5PY 1.13063 0.56531 0.56531 0.00000 + 7 5PZ 0.91305 0.45652 0.45652 0.00000 + 8 6PX 0.57578 0.28789 0.28789 0.00000 + 9 6PY 0.72221 0.36110 0.36110 0.00000 + 10 6PZ 0.39972 0.19986 0.19986 0.00000 + 11 7PX 0.04495 0.02248 0.02248 0.00000 + 12 7PY 0.03211 0.01605 0.01605 0.00000 + 13 7PZ -0.01044 -0.00522 -0.00522 0.00000 + 14 8D 0 0.01003 0.00501 0.00501 0.00000 + 15 8D+1 0.00644 0.00322 0.00322 0.00000 + 16 8D-1 0.00377 0.00189 0.00189 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00595 0.00298 0.00298 0.00000 + 20 9D+1 0.01700 0.00850 0.00850 0.00000 + 21 9D-1 0.01012 0.00506 0.00506 0.00000 + 22 9D+2 0.00016 0.00008 0.00008 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 1.99947 0.99973 0.99973 0.00000 + 25 2S 0.69991 0.34995 0.34995 0.00000 + 26 3S 0.30375 0.15188 0.15188 0.00000 + 27 4S -0.04578 -0.02289 -0.02289 0.00000 + 28 5PX 0.39288 0.19644 0.19644 0.00000 + 29 5PY 0.71764 0.35882 0.35882 0.00000 + 30 5PZ 0.75607 0.37804 0.37804 0.00000 + 31 6PX 0.22133 0.11067 0.11067 0.00000 + 32 6PY 0.07891 0.03945 0.03945 0.00000 + 33 6PZ 0.05239 0.02619 0.02619 0.00000 + 34 7PX 0.00207 0.00103 0.00103 0.00000 + 35 7PY 0.00274 0.00137 0.00137 0.00000 + 36 7PZ -0.00178 -0.00089 -0.00089 0.00000 + 37 8D 0 0.03005 0.01503 0.01503 0.00000 + 38 8D+1 0.02951 0.01476 0.01476 0.00000 + 39 8D-1 0.08462 0.04231 0.04231 0.00000 + 40 8D+2 0.00346 0.00173 0.00173 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.01580 -0.00790 -0.00790 0.00000 + 43 9D+1 -0.00811 -0.00406 -0.00406 0.00000 + 44 9D-1 0.01406 0.00703 0.00703 0.00000 + 45 9D+2 -0.00961 -0.00480 -0.00480 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.76166 0.38083 0.38083 0.00000 + 48 2S 0.30488 0.15244 0.15244 0.00000 + 49 3S 0.00710 0.00355 0.00355 0.00000 + 50 4PX 0.00278 0.00139 0.00139 0.00000 + 51 4PY 0.01809 0.00904 0.00904 0.00000 + 52 4PZ 0.00798 0.00399 0.00399 0.00000 + 53 5PX -0.00487 -0.00244 -0.00244 0.00000 + 54 5PY -0.01874 -0.00937 -0.00937 0.00000 + 55 5PZ 0.00406 0.00203 0.00203 0.00000 + 56 4 H 1S 0.76166 0.38083 0.38083 0.00000 + 57 2S 0.30488 0.15244 0.15244 0.00000 + 58 3S 0.00710 0.00355 0.00355 0.00000 + 59 4PX 0.00278 0.00139 0.00139 0.00000 + 60 4PY 0.01809 0.00904 0.00904 0.00000 + 61 4PZ 0.00798 0.00399 0.00399 0.00000 + 62 5PX -0.00487 -0.00244 -0.00244 0.00000 + 63 5PY -0.01874 -0.00937 -0.00937 0.00000 + 64 5PZ 0.00406 0.00203 0.00203 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 8.218997 0.357959 -0.025318 -0.025318 + 2 C 0.357959 4.211557 0.369135 0.369135 + 3 H -0.025318 0.369135 0.839204 -0.100073 + 4 H -0.025318 0.369135 -0.100073 0.839204 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.526320 0.000000 + 2 C 0.692215 0.000000 + 3 H -0.082947 0.000000 + 4 H -0.082947 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.526320 0.000000 + 2 C 0.526320 0.000000 + Electronic spatial extent (au): = 60.5361 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.8252 Tot= 2.8252 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7584 YY= -11.5110 ZZ= -12.1855 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0599 YY= 0.3073 ZZ= -0.3672 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0146 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.4113 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8414 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.5533 YYYY= -17.6132 ZZZZ= -45.6447 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0537 XXZZ= -9.3715 YYZZ= -10.0528 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.134515218966D+01 E-N=-3.310156724257D+02 KE= 1.136744677838D+02 + Symmetry A1 KE= 1.035743527485D+02 + Symmetry A2 KE= 8.551272383191D-35 + Symmetry B1 KE= 3.483385492486D+00 + Symmetry B2 KE= 6.616729542822D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.589554 29.201264 + 2 (A1)--O -11.353547 16.032327 + 3 (A1)--O -1.416381 2.726365 + 4 (A1)--O -0.869344 1.623890 + 5 (B2)--O -0.692776 1.341852 + 6 (A1)--O -0.656479 2.203329 + 7 (B1)--O -0.540967 1.741693 + 8 (B2)--O -0.440821 1.966513 + 9 (A1)--V 0.032935 0.086080 + 10 (B2)--V 0.051112 0.077449 + 11 (B1)--V 0.069502 0.479857 + 12 (A1)--V 0.089516 0.138671 + 13 (B1)--V 0.149246 0.955563 + 14 (B2)--V 0.154528 0.213655 + 15 (A1)--V 0.160047 0.293616 + 16 (A1)--V 0.219557 0.276659 + 17 (A1)--V 0.257994 0.601363 + 18 (B1)--V 0.266610 0.541400 + 19 (B2)--V 0.267726 0.507291 + 20 (A1)--V 0.323618 0.644532 + 21 (A2)--V 0.343179 0.436338 + 22 (B2)--V 0.353429 0.626640 + 23 (A1)--V 0.443487 0.722858 + 24 (B1)--V 0.450842 0.816129 + 25 (B2)--V 0.468114 0.607693 + 26 (A1)--V 0.512277 0.732259 + 27 (B2)--V 0.552717 0.645123 + 28 (A1)--V 0.555297 0.759960 + 29 (A2)--V 0.592807 0.679913 + 30 (B1)--V 0.620484 0.831095 + 31 (A1)--V 0.649252 1.203539 + 32 (B2)--V 0.681975 1.445810 + 33 (A1)--V 0.752871 1.859993 + 34 (B1)--V 0.840913 1.793555 + 35 (A1)--V 0.904927 2.176059 + 36 (B2)--V 0.987243 1.764960 + 37 (A1)--V 1.053931 1.703750 + 38 (A2)--V 1.212308 1.391748 + 39 (B2)--V 1.219553 1.950659 + 40 (B1)--V 1.229179 1.985699 + 41 (A1)--V 1.269751 1.943317 + 42 (A1)--V 1.420329 2.844860 + 43 (A2)--V 1.491204 2.006739 + 44 (B2)--V 1.492375 2.227682 + 45 (A1)--V 1.621720 2.450855 + 46 (B1)--V 1.636246 3.623788 + 47 (B1)--V 1.818424 2.777726 + 48 (B2)--V 1.822810 3.035601 + 49 (A1)--V 1.950027 3.147280 + 50 (B2)--V 1.959003 3.238094 + 51 (A1)--V 2.076436 3.177977 + 52 (B1)--V 2.151827 2.671081 + 53 (A1)--V 2.206071 3.380036 + 54 (A2)--V 2.210766 2.675526 + 55 (B2)--V 2.365774 3.455894 + 56 (A1)--V 2.552610 3.574940 + 57 (A1)--V 2.648555 4.212416 + 58 (B2)--V 2.931778 4.222477 + 59 (A1)--V 3.295785 5.190548 + 60 (A2)--V 3.687911 4.893554 + 61 (A1)--V 3.698895 4.919340 + 62 (B1)--V 3.737081 5.019418 + 63 (B2)--V 3.889100 5.169817 + 64 (A1)--V 4.060193 5.850003 + Total kinetic energy from orbitals= 1.136744677838D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H2O1\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,1\O\C,1,1.19995954\H,2,1.1108676,1,122.47953272\H,2,1.11086 + 76,1,122.47953272,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-11 + 3.8853195\MP2=-114.2233279\MP3=-114.2305931\PUHF=-113.8853195\PMP2-0=- + 114.2233279\MP4SDQ=-114.2383251\CCSD=-114.2373434\CCSD(T)=-114.2493579 + \RMSD=3.532e-09\PG=C02V [C2(C1O1),SGV(H2)]\\@ + + + WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. + -- RUSSELL T. PACK, APRIL 1978 + Job cpu time: 0 days 0 hours 1 minutes 16.7 seconds. + File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:44:21 2019. diff --git a/G09/Small_core/Molecules/avdz/H2CO.xyz b/G09/Small_core/Molecules/avdz/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Small_core/Molecules/avdz/H2O.inp b/G09/Small_core/Molecules/avdz/H2O.inp new file mode 100644 index 0000000..0a97e86 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2O.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Small_core/Molecules/avdz/H2O.out b/G09/Small_core/Molecules/avdz/H2O.out new file mode 100644 index 0000000..40a949a --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2O.out @@ -0,0 +1,1792 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O.inp + Output=H2O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7265.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7266. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:44:21 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + H 1 OH 2 HOH + Variables: + OH 0.9621 + HOH 103.71685 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.962102 + 3 1 0 0.934663 0.000000 -0.228137 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.962102 0.000000 + 3 H 0.962102 1.513362 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.118840 + 2 1 0 0.000000 0.756681 -0.475361 + 3 1 0 0.000000 -0.756681 -0.475361 + --------------------------------------------------------------------- + Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 + Leave Link 202 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 39 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.224575418368 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.224575418368 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.224575418368 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.224575418368 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.224575418368 + 0.3320000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.429920183864 -0.898301673472 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.429920183864 -0.898301673472 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.429920183864 -0.898301673472 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.429920183864 -0.898301673472 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.1500165173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 41 RedAO= T EigKep= 2.82D-03 NBF= 18 4 7 12 + NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 + Leave Link 302 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.1247990015993 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) + (A1) (B1) (A1) (A2) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1235537. + IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397 + LenX= 33329397 LenY= 33327107 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.9655260171301 + DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.9655260171301 IErMin= 1 ErrMin= 5.33D-02 + ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01 + IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.459 Goal= None Shift= 0.000 + GapD= 0.459 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.24D-03 MaxDP=1.16D-01 OVMax= 1.19D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.0093037618102 Delta-E= -0.043777744680 Rises=F Damp=F + DIIS: error= 4.17D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.0093037618102 IErMin= 2 ErrMin= 4.17D-02 + ErrMax= 4.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-02 BMatP= 1.16D-01 + IDIUse=3 WtCom= 5.83D-01 WtEn= 4.17D-01 + Coeff-Com: 0.373D+00 0.627D+00 + Coeff-En: 0.212D+00 0.788D+00 + Coeff: 0.306D+00 0.694D+00 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=2.94D-03 MaxDP=5.43D-02 DE=-4.38D-02 OVMax= 5.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.0401309718496 Delta-E= -0.030827210039 Rises=F Damp=F + DIIS: error= 6.05D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.0401309718496 IErMin= 3 ErrMin= 6.05D-03 + ErrMax= 6.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 4.49D-02 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.05D-02 + Coeff-Com: -0.379D-01 0.966D-01 0.941D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.356D-01 0.907D-01 0.945D+00 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=4.82D-04 MaxDP=8.40D-03 DE=-3.08D-02 OVMax= 9.55D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.0410401003374 Delta-E= -0.000909128488 Rises=F Damp=F + DIIS: error= 7.11D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.0410401003374 IErMin= 4 ErrMin= 7.11D-04 + ErrMax= 7.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 1.21D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03 + Coeff-Com: 0.909D-02-0.461D-01-0.326D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.902D-02-0.458D-01-0.324D+00 0.136D+01 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=1.10D-04 MaxDP=1.22D-03 DE=-9.09D-04 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -76.0410581496109 Delta-E= -0.000018049274 Rises=F Damp=F + DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.0410581496109 IErMin= 5 ErrMin= 1.75D-04 + ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 7.79D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 + Coeff-Com: -0.414D-03 0.522D-02 0.332D-01-0.309D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.413D-03 0.521D-02 0.331D-01-0.308D+00 0.127D+01 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=2.53D-05 MaxDP=3.83D-04 DE=-1.80D-05 OVMax= 5.16D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.0410590396192 Delta-E= -0.000000890008 Rises=F Damp=F + DIIS: error= 3.23D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.0410590396192 IErMin= 6 ErrMin= 3.23D-05 + ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.98D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01 + Coeff: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=8.58D-05 DE=-8.90D-07 OVMax= 1.12D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -76.0410590721185 Delta-E= -0.000000032499 Rises=F Damp=F + DIIS: error= 5.28D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.0410590721185 IErMin= 7 ErrMin= 5.28D-06 + ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00 + Coeff-Com: 0.134D+01 + Coeff: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00 + Coeff: 0.134D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=8.42D-07 MaxDP=1.59D-05 DE=-3.25D-08 OVMax= 2.35D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -76.0410590734612 Delta-E= -0.000000001343 Rises=F Damp=F + DIIS: error= 8.36D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.0410590734612 IErMin= 8 ErrMin= 8.36D-07 + ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 5.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01 + Coeff-Com: -0.411D+00 0.134D+01 + Coeff: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01 + Coeff: -0.411D+00 0.134D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=2.53D-06 DE=-1.34D-09 OVMax= 3.60D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -76.0410590734968 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 9.69D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -76.0410590734968 IErMin= 9 ErrMin= 9.69D-08 + ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 1.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02 + Coeff-Com: 0.789D-01-0.354D+00 0.129D+01 + Coeff: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02 + Coeff: 0.789D-01-0.354D+00 0.129D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.61D-08 MaxDP=2.70D-07 DE=-3.56D-11 OVMax= 4.26D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -76.0410590734974 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.93D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -76.0410590734974 IErMin=10 ErrMin= 2.93D-08 + ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 2.63D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03 + Coeff-Com: -0.141D-01 0.802D-01-0.472D+00 0.141D+01 + Coeff: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03 + Coeff: -0.141D-01 0.802D-01-0.472D+00 0.141D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=6.13D-09 MaxDP=5.82D-08 DE=-5.40D-13 OVMax= 1.37D-07 + + SCF Done: E(ROHF) = -76.0410590735 A.U. after 10 cycles + NFock= 10 Conv=0.61D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.590924909450D+01 PE=-1.988038654184D+02 EE= 3.770354073308D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 41 + NBasis= 41 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 41 NOA= 5 NOB= 5 NVA= 36 NVB= 36 + Singles contribution to E2= -0.2716546777D-15 + Leave Link 801 at Fri Apr 5 15:44:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33354805 + LASXX= 40559 LTotXX= 40559 LenRXX= 85709 + LTotAB= 45150 MaxLAS= 141655 LenRXY= 0 + NonZer= 126268 LenScr= 720896 LnRSAI= 141655 + LnScr1= 720896 LExtra= 0 Total= 1669156 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33354805 + LASXX= 40559 LTotXX= 40559 LenRXX= 75284 + LTotAB= 34725 MaxLAS= 141655 LenRXY= 0 + NonZer= 115843 LenScr= 720896 LnRSAI= 141655 + LnScr1= 720896 LExtra= 0 Total= 1658731 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7775810259D-02 E2= -0.2839611902D-01 + alpha-beta T2 = 0.4394910830D-01 E2= -0.1655104940D+00 + beta-beta T2 = 0.7775810259D-02 E2= -0.2839611902D-01 + ANorm= 0.1029320518D+01 + E2 = -0.2223027320D+00 EUMP2 = -0.76263361805533D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76041059073D+02 E(PMP2)= -0.76263361806D+02 + Leave Link 804 at Fri Apr 5 15:44:23 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.69919065D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4410534D-02 conv= 1.00D-05. + RLE energy= -0.2197986058 + E3= -0.44592511D-02 EROMP3= -0.76267821057D+02 + E4(SDQ)= -0.32331628D-02 ROMP4(SDQ)= -0.76271054219D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.21977008 E(Corr)= -76.260829150 + NORM(A)= 0.10285724D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7830008D-01 conv= 1.00D-05. + RLE energy= -0.2204629414 + DE(Corr)= -0.22398733 E(CORR)= -76.265046404 Delta=-4.22D-03 + NORM(A)= 0.10286441D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5400957D-01 conv= 1.00D-05. + RLE energy= -0.2255962830 + DE(Corr)= -0.22470757 E(CORR)= -76.265766640 Delta=-7.20D-04 + NORM(A)= 0.10305376D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.5813115D-02 conv= 1.00D-05. + RLE energy= -0.2359215429 + DE(Corr)= -0.22726399 E(CORR)= -76.268323065 Delta=-2.56D-03 + NORM(A)= 0.10379864D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1329689D-01 conv= 1.00D-05. + RLE energy= -0.2294835187 + DE(Corr)= -0.23345714 E(CORR)= -76.274516209 Delta=-6.19D-03 + NORM(A)= 0.10329013D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.9014028D-03 conv= 1.00D-05. + RLE energy= -0.2297860227 + DE(Corr)= -0.22956832 E(CORR)= -76.270627397 Delta= 3.89D-03 + NORM(A)= 0.10331425D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.5406789D-04 conv= 1.00D-05. + RLE energy= -0.2297862199 + DE(Corr)= -0.22978836 E(CORR)= -76.270847435 Delta=-2.20D-04 + NORM(A)= 0.10331470D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1664591D-04 conv= 1.00D-05. + RLE energy= -0.2297870370 + DE(Corr)= -0.22978775 E(CORR)= -76.270846824 Delta= 6.11D-07 + NORM(A)= 0.10331478D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.3416121D-05 conv= 1.00D-05. + RLE energy= -0.2297869056 + DE(Corr)= -0.22978670 E(CORR)= -76.270845772 Delta= 1.05D-06 + NORM(A)= 0.10331482D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3593628D-05 conv= 1.00D-05. + RLE energy= -0.2297868579 + DE(Corr)= -0.22978696 E(CORR)= -76.270846038 Delta=-2.66D-07 + NORM(A)= 0.10331482D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.3217509D-06 conv= 1.00D-05. + RLE energy= -0.2297868884 + DE(Corr)= -0.22978687 E(CORR)= -76.270845939 Delta= 9.93D-08 + NORM(A)= 0.10331482D+01 + CI/CC converged in 11 iterations to DelEn= 9.93D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05 + Largest amplitude= 3.47D-02 + Time for triples= 10.22 seconds. + T4(CCSD)= -0.56793284D-02 + T5(CCSD)= 0.40568291D-03 + CCSD(T)= -0.76276119585D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 13.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) + (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) + (A1) (B1) (A1) (A2) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927 + Alpha virt. eigenvalues -- 0.03529 0.05797 0.17399 0.19701 0.22241 + Alpha virt. eigenvalues -- 0.23184 0.28896 0.33202 0.38589 0.40184 + Alpha virt. eigenvalues -- 0.43191 0.53928 0.64716 0.65817 0.80756 + Alpha virt. eigenvalues -- 0.93083 1.10227 1.11667 1.14841 1.30221 + Alpha virt. eigenvalues -- 1.46442 1.48075 1.58305 2.00197 2.00666 + Alpha virt. eigenvalues -- 2.10845 2.35723 2.47457 2.61908 2.71144 + Alpha virt. eigenvalues -- 2.97219 3.67331 3.69019 3.70165 4.01626 + Alpha virt. eigenvalues -- 4.30060 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927 + 1 1 O 1S 0.99719 -0.20880 0.00000 -0.06769 0.00000 + 2 2S 0.01629 0.44838 0.00000 0.15252 0.00000 + 3 3S -0.00723 0.37795 0.00000 0.31863 0.00000 + 4 4S -0.00448 0.05827 0.00000 0.07650 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.62870 + 6 5PY 0.00000 0.00000 0.49949 0.00000 0.00000 + 7 5PZ -0.00164 -0.07826 0.00000 0.54752 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.45032 + 9 6PY 0.00000 0.00000 0.19643 0.00000 0.00000 + 10 6PZ 0.00153 0.01813 0.00000 0.32286 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.06882 + 12 7PY 0.00000 0.00000 0.01932 0.00000 0.00000 + 13 7PZ 0.00067 -0.01141 0.00000 0.03860 0.00000 + 14 8D 0 0.00000 0.00289 0.00000 -0.01469 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01389 + 16 8D-1 0.00000 0.00000 -0.02860 0.00000 0.00000 + 17 8D+2 -0.00010 -0.00669 0.00000 0.00436 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00001 -0.00619 0.00000 -0.01575 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01936 + 21 9D-1 0.00000 0.00000 0.03050 0.00000 0.00000 + 22 9D+2 0.00027 0.01918 0.00000 -0.01120 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00034 0.20440 0.34801 -0.21290 0.00000 + 25 2S 0.00357 -0.02599 0.08082 -0.05870 0.00000 + 26 3S 0.00032 -0.00200 -0.00460 -0.00360 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.02601 + 28 4PY 0.00035 -0.03682 -0.02563 0.03096 0.00000 + 29 4PZ -0.00029 0.02248 0.03483 -0.00118 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.01596 + 31 5PY -0.00118 0.00495 -0.00372 0.00207 0.00000 + 32 5PZ 0.00102 -0.00808 0.00121 0.01331 0.00000 + 33 3 H 1S 0.00034 0.20440 -0.34801 -0.21290 0.00000 + 34 2S 0.00357 -0.02599 -0.08082 -0.05870 0.00000 + 35 3S 0.00032 -0.00200 0.00460 -0.00360 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.02601 + 37 4PY -0.00035 0.03682 -0.02563 -0.03096 0.00000 + 38 4PZ -0.00029 0.02248 -0.03483 -0.00118 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.01596 + 40 5PY 0.00118 -0.00495 -0.00372 -0.00207 0.00000 + 41 5PZ 0.00102 -0.00808 -0.00121 0.01331 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 0.03529 0.05797 0.17399 0.19701 0.22241 + 1 1 O 1S -0.02786 0.00000 0.00739 0.00000 0.06018 + 2 2S 0.05299 0.00000 -0.08298 0.00000 -0.18337 + 3 3S 0.21979 0.00000 0.36428 0.00000 -0.00864 + 4 4S 1.55160 0.00000 4.10568 0.00000 2.79966 + 5 5PX 0.00000 0.00000 0.00000 -0.17470 0.00000 + 6 5PY 0.00000 -0.06672 0.00000 0.00000 0.00000 + 7 5PZ -0.06032 0.00000 0.17849 0.00000 0.05393 + 8 6PX 0.00000 0.00000 0.00000 -0.24841 0.00000 + 9 6PY 0.00000 -0.13780 0.00000 0.00000 0.00000 + 10 6PZ -0.13295 0.00000 0.00746 0.00000 -0.16941 + 11 7PX 0.00000 0.00000 0.00000 1.43879 0.00000 + 12 7PY 0.00000 -0.82390 0.00000 0.00000 0.00000 + 13 7PZ -0.21535 0.00000 -1.91825 0.00000 0.51521 + 14 8D 0 0.00261 0.00000 -0.01131 0.00000 0.00764 + 15 8D+1 0.00000 0.00000 0.00000 0.01713 0.00000 + 16 8D-1 0.00000 0.00103 0.00000 0.00000 0.00000 + 17 8D+2 -0.00012 0.00000 0.00309 0.00000 -0.00357 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00149 0.00000 0.03915 0.00000 -0.04228 + 20 9D+1 0.00000 0.00000 0.00000 -0.05816 0.00000 + 21 9D-1 0.00000 0.01891 0.00000 0.00000 0.00000 + 22 9D+2 -0.01032 0.00000 -0.04877 0.00000 -0.03077 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.01921 -0.00070 -0.01321 0.00000 0.04292 + 25 2S -0.47499 0.54455 -1.76961 0.00000 -0.42495 + 26 3S -0.83498 2.96450 -0.62773 0.00000 -0.67168 + 27 4PX 0.00000 0.00000 0.00000 0.00923 0.00000 + 28 4PY -0.00456 0.00071 0.03376 0.00000 0.01929 + 29 4PZ 0.00230 -0.00419 -0.02394 0.00000 -0.01133 + 30 5PX 0.00000 0.00000 0.00000 -0.27984 0.00000 + 31 5PY 0.08210 -0.10245 0.32872 0.00000 0.42312 + 32 5PZ -0.07754 0.12871 -0.16086 0.00000 -0.48031 + 33 3 H 1S -0.01921 0.00070 -0.01321 0.00000 0.04292 + 34 2S -0.47499 -0.54455 -1.76961 0.00000 -0.42495 + 35 3S -0.83498 -2.96450 -0.62773 0.00000 -0.67168 + 36 4PX 0.00000 0.00000 0.00000 0.00923 0.00000 + 37 4PY 0.00456 0.00071 -0.03376 0.00000 -0.01929 + 38 4PZ 0.00230 0.00419 -0.02394 0.00000 -0.01133 + 39 5PX 0.00000 0.00000 0.00000 -0.27984 0.00000 + 40 5PY -0.08210 -0.10245 -0.32872 0.00000 -0.42312 + 41 5PZ -0.07754 -0.12871 -0.16086 0.00000 -0.48031 + 11 12 13 14 15 + (B2)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.23184 0.28896 0.33202 0.38589 0.40184 + 1 1 O 1S 0.00000 0.00000 -0.00931 0.00000 0.00622 + 2 2S 0.00000 0.00000 -0.00744 0.00000 -0.01560 + 3 3S 0.00000 0.00000 0.22352 0.00000 -0.01594 + 4 4S 0.00000 0.00000 4.33530 0.00000 4.41538 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.16826 -0.22477 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.09033 0.00000 -0.18865 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.25640 -0.27120 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.23659 0.00000 -0.77439 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 3.09490 -0.89277 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.59850 0.00000 -1.82506 + 14 8D 0 0.00000 0.00000 0.02487 0.00000 -0.01956 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00898 -0.01593 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.02498 0.00000 -0.00992 + 18 8D-2 0.00000 0.00000 0.00000 0.03917 0.00000 + 19 9D 0 0.00000 0.00000 -0.08581 0.00000 0.10435 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.09980 0.06971 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.10359 0.00000 0.01976 + 23 9D-2 0.00000 0.00000 0.00000 -0.12905 0.00000 + 24 2 H 1S -0.07879 0.12922 -0.11111 0.00000 -0.06257 + 25 2S -2.65822 0.96431 -2.34587 0.00000 -2.34775 + 26 3S -2.69318 -0.31210 -0.25318 0.00000 -0.28808 + 27 4PX 0.00000 0.00000 0.00000 0.00202 0.00000 + 28 4PY 0.03834 -0.01343 0.00945 0.00000 0.04879 + 29 4PZ -0.02237 -0.00019 -0.02919 0.00000 -0.00475 + 30 5PX 0.00000 0.00000 0.00000 1.14052 0.00000 + 31 5PY 0.59173 0.43307 -0.37798 0.00000 0.34743 + 32 5PZ -0.56090 -0.47804 -0.46888 0.00000 0.68693 + 33 3 H 1S 0.07879 -0.12922 -0.11111 0.00000 -0.06257 + 34 2S 2.65822 -0.96431 -2.34587 0.00000 -2.34775 + 35 3S 2.69318 0.31210 -0.25318 0.00000 -0.28808 + 36 4PX 0.00000 0.00000 0.00000 -0.00202 0.00000 + 37 4PY 0.03834 -0.01343 -0.00945 0.00000 -0.04879 + 38 4PZ 0.02237 0.00019 -0.02919 0.00000 -0.00475 + 39 5PX 0.00000 0.00000 0.00000 -1.14052 0.00000 + 40 5PY 0.59173 0.43307 0.37798 0.00000 -0.34743 + 41 5PZ 0.56090 0.47804 -0.46888 0.00000 0.68693 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B2)--V (B2)--V + Eigenvalues -- 0.43191 0.53928 0.64716 0.65817 0.80756 + 1 1 O 1S 0.00000 0.00000 -0.11773 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.03069 0.00000 0.00000 + 3 3S 0.00000 0.00000 2.79325 0.00000 0.00000 + 4 4S 0.00000 0.00000 5.84664 0.00000 0.00000 + 5 5PX -0.14977 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.07950 0.00000 -0.27183 0.26268 + 7 5PZ 0.00000 0.00000 -0.20108 0.00000 0.00000 + 8 6PX -0.64930 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.13197 0.00000 -1.79246 -0.39328 + 10 6PZ 0.00000 0.00000 -0.60936 0.00000 0.00000 + 11 7PX -1.15945 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -1.91667 0.00000 -2.48327 -1.21704 + 13 7PZ 0.00000 0.00000 -0.69742 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00951 0.00000 0.00000 + 15 8D+1 -0.02360 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.01737 0.00000 0.02488 0.05723 + 17 8D+2 0.00000 0.00000 -0.00810 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00339 0.00000 0.00000 + 20 9D+1 0.07309 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.04092 0.00000 0.10601 0.70742 + 22 9D+2 0.00000 0.00000 0.04792 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.03225 -0.15017 0.11705 -0.42374 + 25 2S 0.00000 -1.50280 -3.45368 8.42811 2.96040 + 26 3S 0.00000 0.75188 -0.55805 1.41367 0.20611 + 27 4PX 0.00148 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 -0.02272 -0.00719 -0.02486 -0.12800 + 29 4PZ 0.00000 -0.02372 -0.00187 0.04321 0.15989 + 30 5PX 1.19185 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 2.33447 1.32692 -3.19871 -0.50885 + 32 5PZ 0.00000 1.04420 -1.16776 1.69864 -0.04061 + 33 3 H 1S 0.00000 0.03225 -0.15017 -0.11705 0.42374 + 34 2S 0.00000 1.50280 -3.45368 -8.42811 -2.96040 + 35 3S 0.00000 -0.75188 -0.55805 -1.41367 -0.20611 + 36 4PX 0.00148 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.02272 0.00719 -0.02486 -0.12800 + 38 4PZ 0.00000 0.02372 -0.00187 -0.04321 -0.15989 + 39 5PX 1.19185 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 2.33447 -1.32692 -3.19871 -0.50885 + 41 5PZ 0.00000 -1.04420 -1.16776 -1.69864 0.04061 + 21 22 23 24 25 + (A1)--V (B1)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.93083 1.10227 1.11667 1.14841 1.30221 + 1 1 O 1S 0.00318 0.00000 0.01539 0.00000 -0.00962 + 2 2S -0.19939 0.00000 -0.01857 0.00000 -0.21239 + 3 3S 1.06256 0.00000 -0.56180 0.00000 1.59228 + 4 4S 4.74335 0.00000 -0.89918 0.00000 3.24055 + 5 5PX 0.00000 -0.19058 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.08256 0.00000 -0.12863 0.00000 0.52998 + 8 6PX 0.00000 -0.03090 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.27325 0.00000 0.09116 0.00000 -1.14522 + 11 7PX 0.00000 -0.72641 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -1.23433 0.00000 -0.48158 0.00000 -0.71475 + 14 8D 0 0.00055 0.00000 -0.01782 0.00000 0.00714 + 15 8D+1 0.00000 -0.02103 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.03796 0.00000 0.02013 0.00000 -0.09448 + 18 8D-2 0.00000 0.00000 0.00000 -0.01822 0.00000 + 19 9D 0 0.12001 0.00000 1.14198 0.00000 0.31706 + 20 9D+1 0.00000 1.12461 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.74211 0.00000 0.08803 0.00000 0.79389 + 23 9D-2 0.00000 0.00000 0.00000 1.23453 0.00000 + 24 2 H 1S 0.49512 0.00000 -0.10201 0.00000 0.49147 + 25 2S -3.25673 0.00000 0.64838 0.00000 -2.43941 + 26 3S -0.20314 0.00000 0.05809 0.00000 -0.15202 + 27 4PX 0.00000 -0.01747 0.00000 0.03669 0.00000 + 28 4PY 0.18121 0.00000 -0.09133 0.00000 0.33217 + 29 4PZ -0.09183 0.00000 -0.00168 0.00000 -0.18644 + 30 5PX 0.00000 0.58296 0.00000 -0.73424 0.00000 + 31 5PY 0.16958 0.00000 0.07956 0.00000 0.65764 + 32 5PZ -0.30545 0.00000 0.66554 0.00000 -0.11590 + 33 3 H 1S 0.49512 0.00000 -0.10201 0.00000 0.49147 + 34 2S -3.25673 0.00000 0.64838 0.00000 -2.43941 + 35 3S -0.20314 0.00000 0.05809 0.00000 -0.15202 + 36 4PX 0.00000 -0.01747 0.00000 -0.03669 0.00000 + 37 4PY -0.18121 0.00000 0.09133 0.00000 -0.33217 + 38 4PZ -0.09183 0.00000 -0.00168 0.00000 -0.18644 + 39 5PX 0.00000 0.58296 0.00000 0.73424 0.00000 + 40 5PY -0.16958 0.00000 -0.07956 0.00000 -0.65764 + 41 5PZ -0.30545 0.00000 0.66554 0.00000 -0.11590 + 26 27 28 29 30 + (B2)--V (B1)--V (A1)--V (B2)--V (A2)--V + Eigenvalues -- 1.46442 1.48075 1.58305 2.00197 2.00666 + 1 1 O 1S 0.00000 0.00000 0.05410 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.51484 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.27998 0.00000 0.00000 + 4 4S 0.00000 0.00000 -1.59986 0.00000 0.00000 + 5 5PX 0.00000 -0.98221 0.00000 0.00000 0.00000 + 6 5PY 0.59299 0.00000 0.00000 -0.27578 0.00000 + 7 5PZ 0.00000 0.00000 -0.70574 0.00000 0.00000 + 8 6PX 0.00000 1.60423 0.00000 0.00000 0.00000 + 9 6PY -1.94683 0.00000 0.00000 0.79886 0.00000 + 10 6PZ 0.00000 0.00000 1.66158 0.00000 0.00000 + 11 7PX 0.00000 0.11220 0.00000 0.00000 0.00000 + 12 7PY -0.99915 0.00000 0.00000 1.00318 0.00000 + 13 7PZ 0.00000 0.00000 0.19547 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.00278 0.00000 0.00000 + 15 8D+1 0.00000 -0.00200 0.00000 0.00000 0.00000 + 16 8D-1 0.11257 0.00000 0.00000 0.06179 0.00000 + 17 8D+2 0.00000 0.00000 -0.04330 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.07437 + 19 9D 0 0.00000 0.00000 -0.14801 0.00000 0.00000 + 20 9D+1 0.00000 -0.39458 0.00000 0.00000 0.00000 + 21 9D-1 -0.76632 0.00000 0.00000 -0.64343 0.00000 + 22 9D+2 0.00000 0.00000 0.74625 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.85370 + 24 2 H 1S -0.34744 0.00000 0.86327 -0.45881 0.00000 + 25 2S 4.37299 0.00000 0.44677 -0.82841 0.00000 + 26 3S 0.22356 0.00000 0.15937 -0.45083 0.00000 + 27 4PX 0.00000 -0.00944 0.00000 0.00000 0.94382 + 28 4PY -0.27889 0.00000 0.07853 0.53013 0.00000 + 29 4PZ 0.30339 0.00000 0.06464 0.63049 0.00000 + 30 5PX 0.00000 -0.55468 0.00000 0.00000 -0.09234 + 31 5PY -1.23001 0.00000 -0.01889 -0.35077 0.00000 + 32 5PZ 1.04109 0.00000 -0.23555 -0.64272 0.00000 + 33 3 H 1S 0.34744 0.00000 0.86327 0.45881 0.00000 + 34 2S -4.37299 0.00000 0.44677 0.82841 0.00000 + 35 3S -0.22356 0.00000 0.15937 0.45083 0.00000 + 36 4PX 0.00000 -0.00944 0.00000 0.00000 -0.94382 + 37 4PY -0.27889 0.00000 -0.07853 0.53013 0.00000 + 38 4PZ -0.30339 0.00000 0.06464 -0.63049 0.00000 + 39 5PX 0.00000 -0.55468 0.00000 0.00000 0.09234 + 40 5PY -1.23001 0.00000 0.01889 -0.35077 0.00000 + 41 5PZ -1.04109 0.00000 -0.23555 0.64272 0.00000 + 31 32 33 34 35 + (B1)--V (A1)--V (B2)--V (A1)--V (B2)--V + Eigenvalues -- 2.10845 2.35723 2.47457 2.61908 2.71144 + 1 1 O 1S 0.00000 -0.01133 0.00000 0.01422 0.00000 + 2 2S 0.00000 -0.60654 0.00000 -1.66137 0.00000 + 3 3S 0.00000 1.62217 0.00000 2.14971 0.00000 + 4 4S 0.00000 1.20235 0.00000 1.48744 0.00000 + 5 5PX -0.01499 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.96331 0.00000 -0.11052 + 7 5PZ 0.00000 -0.05279 0.00000 0.55473 0.00000 + 8 6PX -0.77000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -2.11406 0.00000 -3.67079 + 10 6PZ 0.00000 0.59892 0.00000 -0.48627 0.00000 + 11 7PX 0.16517 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.52150 0.00000 -1.11239 + 13 7PZ 0.00000 -0.15931 0.00000 -0.09386 0.00000 + 14 8D 0 0.00000 0.07990 0.00000 -0.03845 0.00000 + 15 8D+1 -0.06334 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.03918 0.00000 -0.37140 + 17 8D+2 0.00000 0.05535 0.00000 -0.05626 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -1.27768 0.00000 0.13904 0.00000 + 20 9D+1 0.69878 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.71125 0.00000 1.93588 + 22 9D+2 0.00000 -0.70615 0.00000 0.12484 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.02999 0.72202 0.09040 2.17118 + 25 2S 0.00000 -0.99533 2.82190 -1.07264 4.18991 + 26 3S 0.00000 -0.07378 0.38219 -0.15517 0.37259 + 27 4PX 0.99277 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 -0.62735 0.66523 -0.44503 -0.40063 + 29 4PZ 0.00000 -0.96839 -0.20964 0.54770 0.65628 + 30 5PX -0.08336 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.22719 -1.23993 0.58093 -1.22940 + 32 5PZ 0.00000 -0.38341 0.63249 -0.49221 0.58202 + 33 3 H 1S 0.00000 -0.02999 -0.72202 0.09040 -2.17118 + 34 2S 0.00000 -0.99533 -2.82190 -1.07264 -4.18991 + 35 3S 0.00000 -0.07378 -0.38219 -0.15517 -0.37259 + 36 4PX 0.99277 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.62735 0.66523 0.44503 -0.40063 + 38 4PZ 0.00000 -0.96839 0.20964 0.54770 -0.65628 + 39 5PX -0.08336 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -0.22719 -1.23993 -0.58093 -1.22940 + 41 5PZ 0.00000 -0.38341 -0.63249 -0.49221 -0.58202 + 36 37 38 39 40 + (A1)--V (B1)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 2.97219 3.67331 3.69019 3.70165 4.01626 + 1 1 O 1S -0.11402 0.00000 -0.01152 0.00000 -0.08016 + 2 2S -1.39792 0.00000 -0.18328 0.00000 -0.53271 + 3 3S 5.67418 0.00000 0.63662 0.00000 3.43835 + 4 4S 4.23947 0.00000 0.26703 0.00000 1.51613 + 5 5PX 0.00000 -0.04613 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.26170 0.00000 -0.03198 0.00000 -0.31332 + 8 6PX 0.00000 0.15816 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -2.37551 0.00000 -0.11591 0.00000 -1.41089 + 11 7PX 0.00000 0.30395 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.79914 0.00000 0.22670 0.00000 -0.23034 + 14 8D 0 -0.11487 0.00000 1.19245 0.00000 0.09063 + 15 8D+1 0.00000 1.19341 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.36340 0.00000 0.13012 0.00000 -1.21305 + 18 8D-2 0.00000 0.00000 0.00000 1.20523 0.00000 + 19 9D 0 0.49830 0.00000 -0.61110 0.00000 0.14491 + 20 9D+1 0.00000 -0.66587 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.85875 0.00000 -0.11783 0.00000 0.17446 + 23 9D-2 0.00000 0.00000 0.00000 -0.69037 0.00000 + 24 2 H 1S -1.71853 0.00000 -0.14105 0.00000 -1.25652 + 25 2S -3.08258 0.00000 -0.22135 0.00000 -1.23900 + 26 3S -0.23664 0.00000 -0.02008 0.00000 -0.08010 + 27 4PX 0.00000 0.10708 0.00000 -0.12829 0.00000 + 28 4PY 0.91395 0.00000 0.14086 0.00000 0.68572 + 29 4PZ -0.27347 0.00000 0.10182 0.00000 -0.46425 + 30 5PX 0.00000 -0.29504 0.00000 0.31957 0.00000 + 31 5PY 0.62451 0.00000 -0.03726 0.00000 0.40356 + 32 5PZ -0.49190 0.00000 -0.30731 0.00000 -0.18878 + 33 3 H 1S -1.71853 0.00000 -0.14105 0.00000 -1.25652 + 34 2S -3.08258 0.00000 -0.22135 0.00000 -1.23900 + 35 3S -0.23664 0.00000 -0.02008 0.00000 -0.08010 + 36 4PX 0.00000 0.10708 0.00000 0.12829 0.00000 + 37 4PY -0.91395 0.00000 -0.14086 0.00000 -0.68572 + 38 4PZ -0.27347 0.00000 0.10182 0.00000 -0.46425 + 39 5PX 0.00000 -0.29504 0.00000 -0.31957 0.00000 + 40 5PY -0.62451 0.00000 0.03726 0.00000 -0.40356 + 41 5PZ -0.49190 0.00000 -0.30731 0.00000 -0.18878 + 41 + (B2)--V + Eigenvalues -- 4.30060 + 1 1 O 1S 0.00000 + 2 2S 0.00000 + 3 3S 0.00000 + 4 4S 0.00000 + 5 5PX 0.00000 + 6 5PY 0.31787 + 7 5PZ 0.00000 + 8 6PX 0.00000 + 9 6PY 2.36461 + 10 6PZ 0.00000 + 11 7PX 0.00000 + 12 7PY 0.51954 + 13 7PZ 0.00000 + 14 8D 0 0.00000 + 15 8D+1 0.00000 + 16 8D-1 -1.32852 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 0.00000 + 20 9D+1 0.00000 + 21 9D-1 -0.29774 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 H 1S -1.50204 + 25 2S -2.35591 + 26 3S -0.13455 + 27 4PX 0.00000 + 28 4PY 0.65741 + 29 4PZ -0.56436 + 30 5PX 0.00000 + 31 5PY 0.66269 + 32 5PZ -0.55879 + 33 3 H 1S 1.50204 + 34 2S 2.35591 + 35 3S 0.13455 + 36 4PX 0.00000 + 37 4PY 0.65741 + 38 4PZ 0.56436 + 39 5PX 0.00000 + 40 5PY 0.66269 + 41 5PZ 0.55879 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04258 + 2 2S -0.08770 0.22457 + 3 3S -0.10769 0.21794 0.24442 + 4 4S -0.02181 0.03772 0.04643 0.00927 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.39527 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02236 0.04839 0.14489 0.03733 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.28312 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02411 0.05739 0.10971 0.02575 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.04327 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00044 0.00078 0.00798 0.00229 0.00000 + 14 8D 0 0.00039 -0.00094 -0.00359 -0.00095 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00873 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00100 -0.00234 -0.00114 -0.00006 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00237 -0.00518 -0.00736 -0.00157 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01217 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00298 0.00690 0.00368 0.00026 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000 + 25 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000 + 26 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01636 + 28 4PY 0.00594 -0.01178 -0.00405 0.00022 0.00000 + 29 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.01003 + 31 5PY -0.00234 0.00251 0.00254 0.00045 0.00000 + 32 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000 + 33 3 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000 + 34 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000 + 35 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01636 + 37 4PY -0.00594 0.01178 0.00405 -0.00022 0.00000 + 38 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.01003 + 40 5PY 0.00234 -0.00251 -0.00254 -0.00045 0.00000 + 41 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000 + 6 7 8 9 10 + 6 5PY 0.24949 + 7 5PZ 0.00000 0.30591 + 8 6PX 0.00000 0.00000 0.20279 + 9 6PY 0.09811 0.00000 0.00000 0.03858 + 10 6PZ 0.00000 0.17535 0.00000 0.00000 0.10457 + 11 7PX 0.00000 0.00000 0.03099 0.00000 0.00000 + 12 7PY 0.00965 0.00000 0.00000 0.00380 0.00000 + 13 7PZ 0.00000 0.02203 0.00000 0.00000 0.01226 + 14 8D 0 0.00000 -0.00827 0.00000 0.00000 -0.00469 + 15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000 + 16 8D-1 -0.01429 0.00000 0.00000 -0.00562 0.00000 + 17 8D+2 0.00000 0.00291 0.00000 0.00000 0.00129 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00814 0.00000 0.00000 -0.00520 + 20 9D+1 0.00000 0.00000 -0.00872 0.00000 0.00000 + 21 9D-1 0.01523 0.00000 0.00000 0.00599 0.00000 + 22 9D+2 0.00000 -0.00763 0.00000 0.00000 -0.00327 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.17383 -0.13257 0.00000 0.06836 -0.06503 + 25 2S 0.04037 -0.03011 0.00000 0.01587 -0.01942 + 26 3S -0.00230 -0.00182 0.00000 -0.00090 -0.00120 + 27 4PX 0.00000 0.00000 0.01171 0.00000 0.00000 + 28 4PY -0.01280 0.01983 0.00000 -0.00503 0.00933 + 29 4PZ 0.01740 -0.00241 0.00000 0.00684 0.00002 + 30 5PX 0.00000 0.00000 0.00719 0.00000 0.00000 + 31 5PY -0.00186 0.00075 0.00000 -0.00073 0.00076 + 32 5PZ 0.00061 0.00792 0.00000 0.00024 0.00415 + 33 3 H 1S -0.17383 -0.13257 0.00000 -0.06836 -0.06503 + 34 2S -0.04037 -0.03011 0.00000 -0.01587 -0.01942 + 35 3S 0.00230 -0.00182 0.00000 0.00090 -0.00120 + 36 4PX 0.00000 0.00000 0.01171 0.00000 0.00000 + 37 4PY -0.01280 -0.01983 0.00000 -0.00503 -0.00933 + 38 4PZ -0.01740 -0.00241 0.00000 -0.00684 0.00002 + 39 5PX 0.00000 0.00000 0.00719 0.00000 0.00000 + 40 5PY -0.00186 -0.00075 0.00000 -0.00073 -0.00076 + 41 5PZ -0.00061 0.00792 0.00000 -0.00024 0.00415 + 11 12 13 14 15 + 11 7PX 0.00474 + 12 7PY 0.00000 0.00037 + 13 7PZ 0.00000 0.00000 0.00162 + 14 8D 0 0.00000 0.00000 -0.00060 0.00022 + 15 8D+1 -0.00096 0.00000 0.00000 0.00000 0.00019 + 16 8D-1 0.00000 -0.00055 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00024 -0.00008 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00054 0.00021 0.00000 + 20 9D+1 -0.00133 0.00000 0.00000 0.00000 0.00027 + 21 9D-1 0.00000 0.00059 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.00065 0.00022 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00672 -0.01055 0.00372 0.00000 + 25 2S 0.00000 0.00156 -0.00197 0.00079 0.00000 + 26 3S 0.00000 -0.00009 -0.00012 0.00005 0.00000 + 27 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036 + 28 4PY 0.00000 -0.00050 0.00162 -0.00056 0.00000 + 29 4PZ 0.00000 0.00067 -0.00030 0.00008 0.00000 + 30 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022 + 31 5PY 0.00000 -0.00007 0.00002 -0.00002 0.00000 + 32 5PZ 0.00000 0.00002 0.00061 -0.00022 0.00000 + 33 3 H 1S 0.00000 -0.00672 -0.01055 0.00372 0.00000 + 34 2S 0.00000 -0.00156 -0.00197 0.00079 0.00000 + 35 3S 0.00000 0.00009 -0.00012 0.00005 0.00000 + 36 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036 + 37 4PY 0.00000 -0.00050 -0.00162 0.00056 0.00000 + 38 4PZ 0.00000 -0.00067 -0.00030 0.00008 0.00000 + 39 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022 + 40 5PY 0.00000 -0.00007 -0.00002 0.00002 0.00000 + 41 5PZ 0.00000 -0.00002 0.00061 -0.00022 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00082 + 17 8D+2 0.00000 0.00006 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00003 0.00000 0.00029 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00037 + 21 9D-1 -0.00087 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00018 0.00000 0.00006 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00995 -0.00230 0.00000 0.00209 0.00000 + 25 2S -0.00231 -0.00008 0.00000 0.00109 0.00000 + 26 3S 0.00013 0.00000 0.00000 0.00007 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050 + 28 4PY 0.00073 0.00038 0.00000 -0.00026 0.00000 + 29 4PZ -0.00100 -0.00016 0.00000 -0.00012 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 31 5PY 0.00011 -0.00002 0.00000 -0.00006 0.00000 + 32 5PZ -0.00003 0.00011 0.00000 -0.00016 0.00000 + 33 3 H 1S 0.00995 -0.00230 0.00000 0.00209 0.00000 + 34 2S 0.00231 -0.00008 0.00000 0.00109 0.00000 + 35 3S -0.00013 0.00000 0.00000 0.00007 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050 + 37 4PY 0.00073 -0.00038 0.00000 0.00026 0.00000 + 38 4PZ 0.00100 -0.00016 0.00000 -0.00012 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 40 5PY 0.00011 0.00002 0.00000 0.00006 0.00000 + 41 5PZ 0.00003 0.00011 0.00000 -0.00016 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00093 + 22 9D+2 0.00000 0.00049 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.01061 0.00631 0.00000 0.20822 + 25 2S 0.00246 0.00016 0.00000 0.03531 0.01066 + 26 3S -0.00014 0.00000 0.00000 -0.00124 -0.00011 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00078 -0.00105 0.00000 -0.02304 -0.00293 + 29 4PZ 0.00106 0.00044 0.00000 0.01697 0.00230 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00011 0.00007 0.00000 -0.00073 -0.00056 + 32 5PZ 0.00004 -0.00030 0.00000 -0.00406 -0.00047 + 33 3 H 1S -0.01061 0.00631 0.00000 -0.03401 -0.02094 + 34 2S -0.00246 0.00016 0.00000 -0.02094 -0.00240 + 35 3S 0.00014 0.00000 0.00000 0.00196 0.00064 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00078 0.00105 0.00000 0.00520 -0.00121 + 38 4PZ -0.00106 0.00044 0.00000 -0.00728 -0.00333 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00011 -0.00007 0.00000 -0.00187 -0.00005 + 41 5PZ -0.00004 -0.00030 0.00000 -0.00491 -0.00067 + 26 27 28 29 30 + 26 3S 0.00004 + 27 4PX 0.00000 0.00068 + 28 4PY 0.00008 0.00000 0.00297 + 29 4PZ -0.00020 0.00000 -0.00176 0.00172 + 30 5PX 0.00000 0.00042 0.00000 0.00000 0.00025 + 31 5PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 + 32 5PZ -0.00004 0.00000 0.00068 -0.00016 0.00000 + 33 3 H 1S 0.00196 0.00000 -0.00520 -0.00728 0.00000 + 34 2S 0.00064 0.00000 0.00121 -0.00333 0.00000 + 35 3S 0.00000 0.00000 -0.00016 0.00012 0.00000 + 36 4PX 0.00000 0.00068 0.00000 0.00000 0.00042 + 37 4PY 0.00016 0.00000 -0.00166 -0.00003 0.00000 + 38 4PZ 0.00012 0.00000 0.00003 -0.00071 0.00000 + 39 5PX 0.00000 0.00042 0.00000 0.00000 0.00025 + 40 5PY 0.00003 0.00000 0.00021 -0.00024 0.00000 + 41 5PZ -0.00003 0.00000 0.00074 -0.00024 0.00000 + 31 32 33 34 35 + 31 5PY 0.00004 + 32 5PZ -0.00002 0.00024 + 33 3 H 1S 0.00187 -0.00491 0.20822 + 34 2S 0.00005 -0.00067 0.03531 0.01066 + 35 3S -0.00003 -0.00003 -0.00124 -0.00011 0.00004 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00021 -0.00074 0.02304 0.00293 -0.00008 + 38 4PZ 0.00024 -0.00024 0.01697 0.00230 -0.00020 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00002 0.00001 0.00073 0.00056 0.00000 + 41 5PZ -0.00001 0.00024 -0.00406 -0.00047 -0.00004 + 36 37 38 39 40 + 36 4PX 0.00068 + 37 4PY 0.00000 0.00297 + 38 4PZ 0.00000 0.00176 0.00172 + 39 5PX 0.00042 0.00000 0.00000 0.00025 + 40 5PY 0.00000 -0.00002 0.00002 0.00000 0.00004 + 41 5PZ 0.00000 -0.00068 -0.00016 0.00000 0.00002 + 41 + 41 5PZ 0.00024 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04258 + 2 2S -0.08770 0.22457 + 3 3S -0.10769 0.21794 0.24442 + 4 4S -0.02181 0.03772 0.04643 0.00927 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.39527 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02236 0.04839 0.14489 0.03733 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.28312 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02411 0.05739 0.10971 0.02575 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.04327 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00044 0.00078 0.00798 0.00229 0.00000 + 14 8D 0 0.00039 -0.00094 -0.00359 -0.00095 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00873 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00100 -0.00234 -0.00114 -0.00006 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00237 -0.00518 -0.00736 -0.00157 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01217 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00298 0.00690 0.00368 0.00026 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000 + 25 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000 + 26 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01636 + 28 4PY 0.00594 -0.01178 -0.00405 0.00022 0.00000 + 29 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.01003 + 31 5PY -0.00234 0.00251 0.00254 0.00045 0.00000 + 32 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000 + 33 3 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000 + 34 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000 + 35 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01636 + 37 4PY -0.00594 0.01178 0.00405 -0.00022 0.00000 + 38 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.01003 + 40 5PY 0.00234 -0.00251 -0.00254 -0.00045 0.00000 + 41 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000 + 6 7 8 9 10 + 6 5PY 0.24949 + 7 5PZ 0.00000 0.30591 + 8 6PX 0.00000 0.00000 0.20279 + 9 6PY 0.09811 0.00000 0.00000 0.03858 + 10 6PZ 0.00000 0.17535 0.00000 0.00000 0.10457 + 11 7PX 0.00000 0.00000 0.03099 0.00000 0.00000 + 12 7PY 0.00965 0.00000 0.00000 0.00380 0.00000 + 13 7PZ 0.00000 0.02203 0.00000 0.00000 0.01226 + 14 8D 0 0.00000 -0.00827 0.00000 0.00000 -0.00469 + 15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000 + 16 8D-1 -0.01429 0.00000 0.00000 -0.00562 0.00000 + 17 8D+2 0.00000 0.00291 0.00000 0.00000 0.00129 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00814 0.00000 0.00000 -0.00520 + 20 9D+1 0.00000 0.00000 -0.00872 0.00000 0.00000 + 21 9D-1 0.01523 0.00000 0.00000 0.00599 0.00000 + 22 9D+2 0.00000 -0.00763 0.00000 0.00000 -0.00327 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.17383 -0.13257 0.00000 0.06836 -0.06503 + 25 2S 0.04037 -0.03011 0.00000 0.01587 -0.01942 + 26 3S -0.00230 -0.00182 0.00000 -0.00090 -0.00120 + 27 4PX 0.00000 0.00000 0.01171 0.00000 0.00000 + 28 4PY -0.01280 0.01983 0.00000 -0.00503 0.00933 + 29 4PZ 0.01740 -0.00241 0.00000 0.00684 0.00002 + 30 5PX 0.00000 0.00000 0.00719 0.00000 0.00000 + 31 5PY -0.00186 0.00075 0.00000 -0.00073 0.00076 + 32 5PZ 0.00061 0.00792 0.00000 0.00024 0.00415 + 33 3 H 1S -0.17383 -0.13257 0.00000 -0.06836 -0.06503 + 34 2S -0.04037 -0.03011 0.00000 -0.01587 -0.01942 + 35 3S 0.00230 -0.00182 0.00000 0.00090 -0.00120 + 36 4PX 0.00000 0.00000 0.01171 0.00000 0.00000 + 37 4PY -0.01280 -0.01983 0.00000 -0.00503 -0.00933 + 38 4PZ -0.01740 -0.00241 0.00000 -0.00684 0.00002 + 39 5PX 0.00000 0.00000 0.00719 0.00000 0.00000 + 40 5PY -0.00186 -0.00075 0.00000 -0.00073 -0.00076 + 41 5PZ -0.00061 0.00792 0.00000 -0.00024 0.00415 + 11 12 13 14 15 + 11 7PX 0.00474 + 12 7PY 0.00000 0.00037 + 13 7PZ 0.00000 0.00000 0.00162 + 14 8D 0 0.00000 0.00000 -0.00060 0.00022 + 15 8D+1 -0.00096 0.00000 0.00000 0.00000 0.00019 + 16 8D-1 0.00000 -0.00055 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00024 -0.00008 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00054 0.00021 0.00000 + 20 9D+1 -0.00133 0.00000 0.00000 0.00000 0.00027 + 21 9D-1 0.00000 0.00059 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.00065 0.00022 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00672 -0.01055 0.00372 0.00000 + 25 2S 0.00000 0.00156 -0.00197 0.00079 0.00000 + 26 3S 0.00000 -0.00009 -0.00012 0.00005 0.00000 + 27 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036 + 28 4PY 0.00000 -0.00050 0.00162 -0.00056 0.00000 + 29 4PZ 0.00000 0.00067 -0.00030 0.00008 0.00000 + 30 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022 + 31 5PY 0.00000 -0.00007 0.00002 -0.00002 0.00000 + 32 5PZ 0.00000 0.00002 0.00061 -0.00022 0.00000 + 33 3 H 1S 0.00000 -0.00672 -0.01055 0.00372 0.00000 + 34 2S 0.00000 -0.00156 -0.00197 0.00079 0.00000 + 35 3S 0.00000 0.00009 -0.00012 0.00005 0.00000 + 36 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036 + 37 4PY 0.00000 -0.00050 -0.00162 0.00056 0.00000 + 38 4PZ 0.00000 -0.00067 -0.00030 0.00008 0.00000 + 39 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022 + 40 5PY 0.00000 -0.00007 -0.00002 0.00002 0.00000 + 41 5PZ 0.00000 -0.00002 0.00061 -0.00022 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00082 + 17 8D+2 0.00000 0.00006 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00003 0.00000 0.00029 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00037 + 21 9D-1 -0.00087 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00018 0.00000 0.00006 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00995 -0.00230 0.00000 0.00209 0.00000 + 25 2S -0.00231 -0.00008 0.00000 0.00109 0.00000 + 26 3S 0.00013 0.00000 0.00000 0.00007 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050 + 28 4PY 0.00073 0.00038 0.00000 -0.00026 0.00000 + 29 4PZ -0.00100 -0.00016 0.00000 -0.00012 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 31 5PY 0.00011 -0.00002 0.00000 -0.00006 0.00000 + 32 5PZ -0.00003 0.00011 0.00000 -0.00016 0.00000 + 33 3 H 1S 0.00995 -0.00230 0.00000 0.00209 0.00000 + 34 2S 0.00231 -0.00008 0.00000 0.00109 0.00000 + 35 3S -0.00013 0.00000 0.00000 0.00007 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050 + 37 4PY 0.00073 -0.00038 0.00000 0.00026 0.00000 + 38 4PZ 0.00100 -0.00016 0.00000 -0.00012 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 40 5PY 0.00011 0.00002 0.00000 0.00006 0.00000 + 41 5PZ 0.00003 0.00011 0.00000 -0.00016 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00093 + 22 9D+2 0.00000 0.00049 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.01061 0.00631 0.00000 0.20822 + 25 2S 0.00246 0.00016 0.00000 0.03531 0.01066 + 26 3S -0.00014 0.00000 0.00000 -0.00124 -0.00011 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00078 -0.00105 0.00000 -0.02304 -0.00293 + 29 4PZ 0.00106 0.00044 0.00000 0.01697 0.00230 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00011 0.00007 0.00000 -0.00073 -0.00056 + 32 5PZ 0.00004 -0.00030 0.00000 -0.00406 -0.00047 + 33 3 H 1S -0.01061 0.00631 0.00000 -0.03401 -0.02094 + 34 2S -0.00246 0.00016 0.00000 -0.02094 -0.00240 + 35 3S 0.00014 0.00000 0.00000 0.00196 0.00064 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00078 0.00105 0.00000 0.00520 -0.00121 + 38 4PZ -0.00106 0.00044 0.00000 -0.00728 -0.00333 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00011 -0.00007 0.00000 -0.00187 -0.00005 + 41 5PZ -0.00004 -0.00030 0.00000 -0.00491 -0.00067 + 26 27 28 29 30 + 26 3S 0.00004 + 27 4PX 0.00000 0.00068 + 28 4PY 0.00008 0.00000 0.00297 + 29 4PZ -0.00020 0.00000 -0.00176 0.00172 + 30 5PX 0.00000 0.00042 0.00000 0.00000 0.00025 + 31 5PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 + 32 5PZ -0.00004 0.00000 0.00068 -0.00016 0.00000 + 33 3 H 1S 0.00196 0.00000 -0.00520 -0.00728 0.00000 + 34 2S 0.00064 0.00000 0.00121 -0.00333 0.00000 + 35 3S 0.00000 0.00000 -0.00016 0.00012 0.00000 + 36 4PX 0.00000 0.00068 0.00000 0.00000 0.00042 + 37 4PY 0.00016 0.00000 -0.00166 -0.00003 0.00000 + 38 4PZ 0.00012 0.00000 0.00003 -0.00071 0.00000 + 39 5PX 0.00000 0.00042 0.00000 0.00000 0.00025 + 40 5PY 0.00003 0.00000 0.00021 -0.00024 0.00000 + 41 5PZ -0.00003 0.00000 0.00074 -0.00024 0.00000 + 31 32 33 34 35 + 31 5PY 0.00004 + 32 5PZ -0.00002 0.00024 + 33 3 H 1S 0.00187 -0.00491 0.20822 + 34 2S 0.00005 -0.00067 0.03531 0.01066 + 35 3S -0.00003 -0.00003 -0.00124 -0.00011 0.00004 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00021 -0.00074 0.02304 0.00293 -0.00008 + 38 4PZ 0.00024 -0.00024 0.01697 0.00230 -0.00020 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00002 0.00001 0.00073 0.00056 0.00000 + 41 5PZ -0.00001 0.00024 -0.00406 -0.00047 -0.00004 + 36 37 38 39 40 + 36 4PX 0.00068 + 37 4PY 0.00000 0.00297 + 38 4PZ 0.00000 0.00176 0.00172 + 39 5PX 0.00042 0.00000 0.00000 0.00025 + 40 5PY 0.00000 -0.00002 0.00002 0.00000 0.00004 + 41 5PZ 0.00000 -0.00068 -0.00016 0.00000 0.00002 + 41 + 41 5PZ 0.00024 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08515 + 2 2S -0.03950 0.44914 + 3 3S -0.03959 0.34532 0.48885 + 4 4S -0.00305 0.02927 0.06775 0.01853 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.79054 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.28384 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.01131 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00275 0.03503 0.00930 -0.00385 0.00000 + 25 2S 0.00168 -0.01454 -0.03690 -0.00992 0.00000 + 26 3S 0.00006 -0.00052 -0.00150 -0.00062 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00632 + 28 4PY -0.00096 0.00830 0.00249 -0.00004 0.00000 + 29 4PZ -0.00062 0.00547 0.00392 0.00017 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00369 + 31 5PY 0.00033 -0.00172 -0.00243 -0.00028 0.00000 + 32 5PZ 0.00020 -0.00085 0.00089 0.00026 0.00000 + 33 3 H 1S -0.00275 0.03503 0.00930 -0.00385 0.00000 + 34 2S 0.00168 -0.01454 -0.03690 -0.00992 0.00000 + 35 3S 0.00006 -0.00052 -0.00150 -0.00062 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00632 + 37 4PY -0.00096 0.00830 0.00249 -0.00004 0.00000 + 38 4PZ -0.00062 0.00547 0.00392 0.00017 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00369 + 40 5PY 0.00033 -0.00172 -0.00243 -0.00028 0.00000 + 41 5PZ 0.00020 -0.00085 0.00089 0.00026 0.00000 + 6 7 8 9 10 + 6 5PY 0.49898 + 7 5PZ 0.00000 0.61182 + 8 6PX 0.00000 0.00000 0.40558 + 9 6PY 0.09836 0.00000 0.00000 0.07717 + 10 6PZ 0.00000 0.17580 0.00000 0.00000 0.20913 + 11 7PX 0.00000 0.00000 0.03538 0.00000 0.00000 + 12 7PY 0.00252 0.00000 0.00000 0.00433 0.00000 + 13 7PZ 0.00000 0.00576 0.00000 0.00000 0.01399 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.07654 0.04584 0.00000 0.06686 0.04995 + 25 2S 0.00675 0.00395 0.00000 0.00980 0.00942 + 26 3S -0.00005 0.00003 0.00000 -0.00011 0.00012 + 27 4PX 0.00000 0.00000 0.00912 0.00000 0.00000 + 28 4PY 0.00413 0.01104 0.00000 -0.00072 0.00466 + 29 4PZ 0.00968 0.00012 0.00000 0.00341 0.00001 + 30 5PX 0.00000 0.00000 0.00920 0.00000 0.00000 + 31 5PY -0.00033 0.00011 0.00000 -0.00058 0.00029 + 32 5PZ 0.00009 0.00199 0.00000 0.00009 0.00407 + 33 3 H 1S 0.07654 0.04584 0.00000 0.06686 0.04995 + 34 2S 0.00675 0.00395 0.00000 0.00980 0.00942 + 35 3S -0.00005 0.00003 0.00000 -0.00011 0.00012 + 36 4PX 0.00000 0.00000 0.00912 0.00000 0.00000 + 37 4PY 0.00413 0.01104 0.00000 -0.00072 0.00466 + 38 4PZ 0.00968 0.00012 0.00000 0.00341 0.00001 + 39 5PX 0.00000 0.00000 0.00920 0.00000 0.00000 + 40 5PY -0.00033 0.00011 0.00000 -0.00058 0.00029 + 41 5PZ 0.00009 0.00199 0.00000 0.00009 0.00407 + 11 12 13 14 15 + 11 7PX 0.00947 + 12 7PY 0.00000 0.00075 + 13 7PZ 0.00000 0.00000 0.00324 + 14 8D 0 0.00000 0.00000 0.00000 0.00045 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00039 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00022 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00369 0.00454 0.00012 0.00000 + 25 2S 0.00000 0.00122 0.00120 0.00000 0.00000 + 26 3S 0.00000 -0.00003 0.00003 0.00000 0.00000 + 27 4PX 0.00069 0.00000 0.00000 0.00000 0.00014 + 28 4PY 0.00000 -0.00014 0.00012 0.00020 0.00000 + 29 4PZ 0.00000 0.00005 -0.00010 -0.00003 0.00000 + 30 5PX 0.00161 0.00000 0.00000 0.00000 0.00002 + 31 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00001 0.00079 0.00003 0.00000 + 33 3 H 1S 0.00000 0.00369 0.00454 0.00012 0.00000 + 34 2S 0.00000 0.00122 0.00120 0.00000 0.00000 + 35 3S 0.00000 -0.00003 0.00003 0.00000 0.00000 + 36 4PX 0.00069 0.00000 0.00000 0.00000 0.00014 + 37 4PY 0.00000 -0.00014 0.00012 0.00020 0.00000 + 38 4PZ 0.00000 0.00005 -0.00010 -0.00003 0.00000 + 39 5PX 0.00161 0.00000 0.00000 0.00000 0.00002 + 40 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00001 0.00079 0.00003 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00164 + 17 8D+2 0.00000 0.00013 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00057 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00075 + 21 9D-1 -0.00090 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00018 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00385 0.00057 0.00000 0.00014 0.00000 + 25 2S 0.00009 0.00000 0.00000 0.00002 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 28 4PY 0.00024 -0.00001 0.00000 0.00015 0.00000 + 29 4PZ 0.00007 0.00006 0.00000 0.00009 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00014 + 31 5PY -0.00001 0.00000 0.00000 0.00002 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 + 33 3 H 1S 0.00385 0.00057 0.00000 0.00014 0.00000 + 34 2S 0.00009 0.00000 0.00000 0.00002 0.00000 + 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 37 4PY 0.00024 -0.00001 0.00000 0.00015 0.00000 + 38 4PZ 0.00007 0.00006 0.00000 0.00009 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00014 + 40 5PY -0.00001 0.00000 0.00000 0.00002 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00186 + 22 9D+2 0.00000 0.00099 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00822 -0.00311 0.00000 0.41644 + 25 2S -0.00047 -0.00002 0.00000 0.04837 0.02133 + 26 3S 0.00000 0.00000 0.00000 -0.00075 -0.00015 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00004 0.00050 0.00000 0.00000 0.00000 + 29 4PZ 0.00040 -0.00014 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00003 -0.00003 0.00000 0.00000 0.00000 + 32 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00822 -0.00311 0.00000 -0.00825 -0.01289 + 34 2S -0.00047 -0.00002 0.00000 -0.01289 -0.00291 + 35 3S 0.00000 0.00000 0.00000 0.00095 0.00074 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00004 0.00050 0.00000 0.00166 -0.00042 + 38 4PZ 0.00040 -0.00014 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00003 -0.00003 0.00000 -0.00185 -0.00005 + 41 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00008 + 27 4PX 0.00000 0.00135 + 28 4PY 0.00000 0.00000 0.00594 + 29 4PZ 0.00000 0.00000 0.00000 0.00344 + 30 5PX 0.00000 0.00039 0.00000 0.00000 0.00051 + 31 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 + 33 3 H 1S 0.00095 0.00000 0.00166 0.00000 0.00000 + 34 2S 0.00074 0.00000 -0.00042 0.00000 0.00000 + 35 3S -0.00001 0.00000 0.00001 0.00000 0.00000 + 36 4PX 0.00000 0.00007 0.00000 0.00000 0.00015 + 37 4PY 0.00001 0.00000 0.00084 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 + 39 5PX 0.00000 0.00015 0.00000 0.00000 0.00029 + 40 5PY 0.00001 0.00000 -0.00007 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 + 31 32 33 34 35 + 31 5PY 0.00009 + 32 5PZ 0.00000 0.00049 + 33 3 H 1S -0.00185 0.00000 0.41644 + 34 2S -0.00005 0.00000 0.04837 0.02133 + 35 3S 0.00001 0.00000 -0.00075 -0.00015 0.00008 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00007 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00027 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00135 + 37 4PY 0.00000 0.00594 + 38 4PZ 0.00000 0.00000 0.00344 + 39 5PX 0.00039 0.00000 0.00000 0.00051 + 40 5PY 0.00000 -0.00002 0.00000 0.00000 0.00009 + 41 5PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 + 41 + 41 5PZ 0.00049 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99888 0.99944 0.99944 0.00000 + 2 2S 0.84656 0.42328 0.42328 0.00000 + 3 3S 0.81387 0.40693 0.40693 0.00000 + 4 4S 0.08394 0.04197 0.04197 0.00000 + 5 5PX 1.10569 0.55285 0.55285 0.00000 + 6 5PY 0.79348 0.39674 0.39674 0.00000 + 7 5PZ 0.91954 0.45977 0.45977 0.00000 + 8 6PX 0.76145 0.38072 0.38072 0.00000 + 9 6PY 0.33738 0.16869 0.16869 0.00000 + 10 6PZ 0.53593 0.26796 0.26796 0.00000 + 11 7PX 0.06075 0.03038 0.03038 0.00000 + 12 7PY 0.01701 0.00850 0.00850 0.00000 + 13 7PZ 0.03619 0.01810 0.01810 0.00000 + 14 8D 0 0.00130 0.00065 0.00065 0.00000 + 15 8D+1 0.00099 0.00049 0.00049 0.00000 + 16 8D-1 0.00922 0.00461 0.00461 0.00000 + 17 8D+2 0.00116 0.00058 0.00058 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00178 0.00089 0.00089 0.00000 + 20 9D+1 0.00200 0.00100 0.00100 0.00000 + 21 9D-1 -0.01545 -0.00773 -0.00773 0.00000 + 22 9D+2 -0.00476 -0.00238 -0.00238 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.72216 0.36108 0.36108 0.00000 + 25 2S 0.02629 0.01315 0.01315 0.00000 + 26 3S -0.00172 -0.00086 -0.00086 0.00000 + 27 4PX 0.01857 0.00928 0.00928 0.00000 + 28 4PY 0.03792 0.01896 0.01896 0.00000 + 29 4PZ 0.02570 0.01285 0.01285 0.00000 + 30 5PX 0.01599 0.00799 0.00799 0.00000 + 31 5PY -0.00656 -0.00328 -0.00328 0.00000 + 32 5PZ 0.00820 0.00410 0.00410 0.00000 + 33 3 H 1S 0.72216 0.36108 0.36108 0.00000 + 34 2S 0.02629 0.01315 0.01315 0.00000 + 35 3S -0.00172 -0.00086 -0.00086 0.00000 + 36 4PX 0.01857 0.00928 0.00928 0.00000 + 37 4PY 0.03792 0.01896 0.01896 0.00000 + 38 4PZ 0.02570 0.01285 0.01285 0.00000 + 39 5PX 0.01599 0.00799 0.00799 0.00000 + 40 5PY -0.00656 -0.00328 -0.00328 0.00000 + 41 5PZ 0.00820 0.00410 0.00410 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.636941 0.334986 0.334986 + 2 H 0.334986 0.545033 -0.033476 + 3 H 0.334986 -0.033476 0.545033 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.306913 0.000000 + 2 H 0.153457 0.000000 + 3 H 0.153457 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + Electronic spatial extent (au): = 19.5966 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.0155 Tot= 2.0155 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.5993 YY= -4.3027 ZZ= -6.2424 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.5512 YY= 1.7455 ZZ= -0.1943 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2100 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2943 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.4009 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.8257 YYYY= -6.0668 ZZZZ= -7.3556 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.4639 XXZZ= -2.4173 YYZZ= -1.8983 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.150016517281D+00 E-N=-1.988038656357D+02 KE= 7.590924909450D+01 + Symmetry A1 KE= 6.791247440982D+01 + Symmetry A2 KE= 7.195858820774D-34 + Symmetry B1 KE= 4.445967710365D+00 + Symmetry B2 KE= 3.550806974310D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.578439 29.199949 + 2 (A1)--O -1.354704 2.628188 + 3 (B2)--O -0.715073 1.775403 + 4 (A1)--O -0.586282 2.128100 + 5 (B1)--O -0.509270 2.222984 + 6 (A1)--V 0.035287 0.118711 + 7 (B2)--V 0.057973 0.093688 + 8 (A1)--V 0.173993 0.363396 + 9 (B1)--V 0.197007 0.351376 + 10 (A1)--V 0.222405 0.533150 + 11 (B2)--V 0.231836 0.369689 + 12 (B2)--V 0.288961 0.652900 + 13 (A1)--V 0.332023 0.454806 + 14 (A2)--V 0.385895 0.442703 + 15 (A1)--V 0.401845 0.655882 + 16 (B1)--V 0.431909 0.617084 + 17 (B2)--V 0.539281 0.615910 + 18 (A1)--V 0.647163 1.439789 + 19 (B2)--V 0.658170 1.081783 + 20 (B2)--V 0.807558 1.610686 + 21 (A1)--V 0.930835 1.466662 + 22 (B1)--V 1.102268 1.375548 + 23 (A1)--V 1.116673 1.414044 + 24 (A2)--V 1.148413 1.384405 + 25 (A1)--V 1.302212 2.403962 + 26 (B2)--V 1.464419 2.574650 + 27 (B1)--V 1.480746 3.832208 + 28 (A1)--V 1.583050 3.302846 + 29 (B2)--V 2.001973 2.546767 + 30 (A2)--V 2.006656 2.349277 + 31 (B1)--V 2.108453 2.456445 + 32 (A1)--V 2.357233 2.786692 + 33 (B2)--V 2.474567 4.376117 + 34 (A1)--V 2.619075 4.980550 + 35 (B2)--V 2.711442 3.786283 + 36 (A1)--V 2.972192 4.143300 + 37 (B1)--V 3.673314 4.884909 + 38 (A1)--V 3.690192 4.933238 + 39 (A2)--V 3.701647 4.930429 + 40 (A1)--V 4.016263 5.473832 + 41 (B2)--V 4.300598 5.885897 + Total kinetic energy from orbitals= 7.590924909450D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2O1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\O\H,1,0.96210248\H,1,0.96210248,2,103.71685008\\Version=ES6 + 4L-G09RevD.01\State=1-A1\HF=-76.0410591\MP2=-76.2633618\MP3=-76.267821 + 1\PUHF=-76.0410591\PMP2-0=-76.2633618\MP4SDQ=-76.2710542\CCSD=-76.2708 + 459\CCSD(T)=-76.2761196\RMSD=6.131e-09\PG=C02V [C2(O1),SGV(H2)]\\@ + + + THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. + + -- HAVELOCK ELLIS + Job cpu time: 0 days 0 hours 0 minutes 14.5 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:45:32 2019. diff --git a/G09/Small_core/Molecules/avdz/H2O.xyz b/G09/Small_core/Molecules/avdz/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Small_core/Molecules/avdz/H2O2.inp b/G09/Small_core/Molecules/avdz/H2O2.inp new file mode 100644 index 0000000..b737f6d --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2O2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Small_core/Molecules/avdz/H2O2.out b/G09/Small_core/Molecules/avdz/H2O2.out new file mode 100644 index 0000000..b451bb3 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2O2.out @@ -0,0 +1,3189 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O2.inp + Output=H2O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7295.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7296. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:45:32 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + O 1 AA + H 1 AH4 2 H4AA + H 2 AH4 1 H4AA 3 H4AAH8 0 + Variables: + AA 1.44583 + AH4 0.96725 + H4AA 100.44937 + H4AAH8 112.3368 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 16 1 1 + AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.445828 + 3 1 0 0.951208 0.000000 -0.175427 + 4 1 0 -0.361507 0.879834 1.621254 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 O 1.445828 0.000000 + 3 H 0.967249 1.879697 0.000000 + 4 H 1.879697 0.967249 2.392779 0.000000 + Stoichiometry H2O2 + Framework group C2[X(H2O2)] + Deg. of freedom 4 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.722914 -0.058843 + 2 8 0 0.000000 -0.722914 -0.058843 + 3 1 0 0.790147 0.898341 0.470745 + 4 1 0 -0.790147 -0.898341 0.470745 + --------------------------------------------------------------------- + Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 + Leave Link 202 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.366109326451 -0.111197460254 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.366109326451 -0.111197460254 + 0.3320000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.366109326451 -0.111197460254 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.366109326451 -0.111197460254 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.366109326451 -0.111197460254 + 0.3320000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 1.493160871794 1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 1.493160871794 1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 1.493160871794 1.697617594760 0.889579682035 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 1.493160871794 1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 1.493160871794 1.697617594760 0.889579682035 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 -1.493160871794 -1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 -1.493160871794 -1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 -1.493160871794 -1.697617594760 0.889579682035 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 -1.493160871794 -1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 -1.493160871794 -1.697617594760 0.889579682035 + 0.1410000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A symmetry. + There are 34 symmetry adapted cartesian basis functions of B symmetry. + There are 32 symmetry adapted basis functions of A symmetry. + There are 32 symmetry adapted basis functions of B symmetry. + 64 basis functions, 108 primitive gaussians, 68 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 36.9032276141 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 64 RedAO= T EigKep= 8.30D-04 NBF= 32 32 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 32 32 + Leave Link 302 at Fri Apr 5 15:45:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:45:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -150.889754749242 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) + (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) + (B) (B) (B) (A) (B) (A) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Fri Apr 5 15:45:33 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3286794. + IVT= 33434 IEndB= 33434 NGot= 33554432 MDV= 31350599 + LenX= 31350599 LenY= 31345534 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -150.759065213772 + DIIS: error= 2.86D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -150.759065213772 IErMin= 1 ErrMin= 2.86D-02 + ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-02 BMatP= 8.71D-02 + IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.25D-03 MaxDP=5.52D-02 OVMax= 5.74D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -150.795173456843 Delta-E= -0.036108243071 Rises=F Damp=F + DIIS: error= 1.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -150.795173456843 IErMin= 2 ErrMin= 1.14D-02 + ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-03 BMatP= 8.71D-02 + IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 + Coeff-Com: 0.170D+00 0.830D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.150D+00 0.850D+00 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=1.28D-03 MaxDP=2.06D-02 DE=-3.61D-02 OVMax= 2.25D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -150.801227782548 Delta-E= -0.006054325705 Rises=F Damp=F + DIIS: error= 2.40D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -150.801227782548 IErMin= 3 ErrMin= 2.40D-03 + ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-04 BMatP= 9.27D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 + Coeff-Com: -0.230D-01 0.191D+00 0.832D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.225D-01 0.187D+00 0.836D+00 + Gap= 0.525 Goal= None Shift= 0.000 + RMSDP=2.84D-04 MaxDP=4.99D-03 DE=-6.05D-03 OVMax= 6.39D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -150.801844094070 Delta-E= -0.000616311522 Rises=F Damp=F + DIIS: error= 3.94D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -150.801844094070 IErMin= 4 ErrMin= 3.94D-04 + ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 8.07D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 + Coeff-Com: -0.254D-02-0.246D-01-0.376D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.253D-02-0.245D-01-0.375D-01 0.106D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=6.22D-05 MaxDP=5.82D-04 DE=-6.16D-04 OVMax= 1.25D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -150.801860937796 Delta-E= -0.000016843726 Rises=F Damp=F + DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -150.801860937796 IErMin= 5 ErrMin= 1.08D-04 + ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 9.37D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 + Coeff-Com: 0.175D-02-0.805D-02-0.474D-01-0.174D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.175D-02-0.804D-02-0.474D-01-0.174D+00 0.123D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=2.89D-05 MaxDP=3.11D-04 DE=-1.68D-05 OVMax= 6.09D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -150.801863204524 Delta-E= -0.000002266728 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -150.801863204524 IErMin= 6 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 8.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01 + Coeff: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=8.97D-06 MaxDP=8.98D-05 DE=-2.27D-06 OVMax= 2.07D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -150.801863345916 Delta-E= -0.000000141393 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -150.801863345916 IErMin= 7 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 4.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00 + Coeff-Com: 0.145D+01 + Coeff: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00 + Coeff: 0.145D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=1.77D-05 DE=-1.41D-07 OVMax= 5.16D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -150.801863351835 Delta-E= -0.000000005918 Rises=F Damp=F + DIIS: error= 1.56D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -150.801863351835 IErMin= 8 ErrMin= 1.56D-06 + ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00 + Coeff-Com: -0.768D+00 0.163D+01 + Coeff: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00 + Coeff: -0.768D+00 0.163D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=7.07D-07 MaxDP=1.01D-05 DE=-5.92D-09 OVMax= 2.97D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -150.801863352932 Delta-E= -0.000000001097 Rises=F Damp=F + DIIS: error= 6.04D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -150.801863352932 IErMin= 9 ErrMin= 6.04D-07 + ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02 + Coeff-Com: 0.206D+00-0.880D+00 0.168D+01 + Coeff: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02 + Coeff: 0.206D+00-0.880D+00 0.168D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=2.93D-07 MaxDP=4.11D-06 DE=-1.10D-09 OVMax= 1.32D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -150.801863353081 Delta-E= -0.000000000149 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -150.801863353081 IErMin=10 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 2.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01 + Coeff-Com: -0.921D-02 0.159D+00-0.562D+00 0.142D+01 + Coeff: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01 + Coeff: -0.921D-02 0.159D+00-0.562D+00 0.142D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=6.36D-08 MaxDP=7.42D-07 DE=-1.49D-10 OVMax= 2.60D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -150.801863353085 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.12D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -150.801863353085 IErMin=11 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 1.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02 + Coeff-Com: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01 + Coeff: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02 + Coeff: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=4.67D-09 MaxDP=3.75D-08 DE=-4.32D-12 OVMax= 1.00D-07 + + SCF Done: E(ROHF) = -150.801863353 A.U. after 11 cycles + NFock= 11 Conv=0.47D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.505505075469D+02 PE=-4.318877697451D+02 EE= 9.363217123110D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:45:34 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 64 + NBasis= 64 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 64 NOA= 9 NOB= 9 NVA= 55 NVB= 55 + + **** Warning!!: The largest alpha MO coefficient is 0.12465456D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12465456D+02 + + Singles contribution to E2= -0.1032368614D-14 + Leave Link 801 at Fri Apr 5 15:45:34 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33302402 + LASXX= 526106 LTotXX= 526106 LenRXX= 1087770 + LTotAB= 561664 MaxLAS= 737280 LenRXY= 0 + NonZer= 1613876 LenScr= 2949120 LnRSAI= 737280 + LnScr1= 1572864 LExtra= 0 Total= 6347034 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33302402 + LASXX= 526106 LTotXX= 526106 LenRXX= 941962 + LTotAB= 415856 MaxLAS= 737280 LenRXY= 0 + NonZer= 1468068 LenScr= 2883584 LnRSAI= 737280 + LnScr1= 1572864 LExtra= 0 Total= 6135690 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1525121012D-01 E2= -0.5460028062D-01 + alpha-beta T2 = 0.8686165677D-01 E2= -0.3114755372D+00 + beta-beta T2 = 0.1525121012D-01 E2= -0.5460028062D-01 + ANorm= 0.1057054434D+01 + E2 = -0.4206760984D+00 EUMP2 = -0.15122253945148D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.15080186335D+03 E(PMP2)= -0.15122253945D+03 + Leave Link 804 at Fri Apr 5 15:45:35 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3254722. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.12342268D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.0045272D-02 conv= 1.00D-05. + RLE energy= -0.4134085877 + E3= -0.49469981D-02 EROMP3= -0.15122748645D+03 + E4(SDQ)= -0.70407146D-02 ROMP4(SDQ)= -0.15123452716D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.41328083 E(Corr)= -151.21514418 + NORM(A)= 0.10546387D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.9364700D-01 conv= 1.00D-05. + RLE energy= -0.4144181068 + DE(Corr)= -0.41795722 E(CORR)= -151.21982057 Delta=-4.68D-03 + NORM(A)= 0.10547480D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.9983511D-01 conv= 1.00D-05. + RLE energy= -0.4229853895 + DE(Corr)= -0.42048507 E(CORR)= -151.22234842 Delta=-2.53D-03 + NORM(A)= 0.10583634D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.3831474D-01 conv= 1.00D-05. + RLE energy= -0.4351559493 + DE(Corr)= -0.42515615 E(CORR)= -151.22701951 Delta=-4.67D-03 + NORM(A)= 0.10676540D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.6083019D-02 conv= 1.00D-05. + RLE energy= -0.4319770561 + DE(Corr)= -0.43458948 E(CORR)= -151.23645283 Delta=-9.43D-03 + NORM(A)= 0.10650065D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0346705D-02 conv= 1.00D-05. + RLE energy= -0.4322437076 + DE(Corr)= -0.43197584 E(CORR)= -151.23383919 Delta= 2.61D-03 + NORM(A)= 0.10653173D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.7832765D-03 conv= 1.00D-05. + RLE energy= -0.4322352354 + DE(Corr)= -0.43224045 E(CORR)= -151.23410380 Delta=-2.65D-04 + NORM(A)= 0.10653275D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.9026391D-04 conv= 1.00D-05. + RLE energy= -0.4322417849 + DE(Corr)= -0.43224416 E(CORR)= -151.23410751 Delta=-3.71D-06 + NORM(A)= 0.10653292D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.8836479D-04 conv= 1.00D-05. + RLE energy= -0.4322403661 + DE(Corr)= -0.43223852 E(CORR)= -151.23410187 Delta= 5.64D-06 + NORM(A)= 0.10653305D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.6758983D-04 conv= 1.00D-05. + RLE energy= -0.4322397556 + DE(Corr)= -0.43224032 E(CORR)= -151.23410367 Delta=-1.80D-06 + NORM(A)= 0.10653302D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.5990107D-05 conv= 1.00D-05. + RLE energy= -0.4322402645 + DE(Corr)= -0.43223992 E(CORR)= -151.23410327 Delta= 3.99D-07 + NORM(A)= 0.10653307D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.9694159D-05 conv= 1.00D-05. + RLE energy= -0.4322401800 + DE(Corr)= -0.43224020 E(CORR)= -151.23410355 Delta=-2.74D-07 + NORM(A)= 0.10653308D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.3839156D-05 conv= 1.00D-05. + RLE energy= -0.4322403504 + DE(Corr)= -0.43224028 E(CORR)= -151.23410363 Delta=-8.03D-08 + NORM(A)= 0.10653310D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1481003D-05 conv= 1.00D-05. + RLE energy= -0.4322403365 + DE(Corr)= -0.43224033 E(CORR)= -151.23410368 Delta=-4.99D-08 + NORM(A)= 0.10653311D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.0485272D-06 conv= 1.00D-05. + RLE energy= -0.4322403587 + DE(Corr)= -0.43224035 E(CORR)= -151.23410371 Delta=-2.68D-08 + NORM(A)= 0.10653311D+01 + CI/CC converged in 15 iterations to DelEn=-2.68D-08 Conv= 1.00D-07 ErrA1= 5.05D-06 Conv= 1.00D-05 + Largest amplitude= 4.69D-02 + Time for triples= 24.03 seconds. + T4(CCSD)= -0.13933421D-01 + T5(CCSD)= 0.83974152D-03 + CCSD(T)= -0.15124719738D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:47:14 2019, MaxMem= 33554432 cpu: 48.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) + (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) + (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) + (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) + (A) (B) (B) (A) (B) (A) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810 + Alpha occ. eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737 + Alpha virt. eigenvalues -- 0.03910 0.04969 0.13461 0.16843 0.19970 + Alpha virt. eigenvalues -- 0.21350 0.23176 0.23398 0.24249 0.28277 + Alpha virt. eigenvalues -- 0.31411 0.35351 0.42122 0.42581 0.45451 + Alpha virt. eigenvalues -- 0.48206 0.49984 0.63197 0.65313 0.84366 + Alpha virt. eigenvalues -- 0.88727 1.05592 1.06415 1.07079 1.14629 + Alpha virt. eigenvalues -- 1.17966 1.23961 1.28590 1.31299 1.43133 + Alpha virt. eigenvalues -- 1.44607 1.51778 1.53919 1.69031 1.77161 + Alpha virt. eigenvalues -- 2.05344 2.07621 2.12956 2.19645 2.29050 + Alpha virt. eigenvalues -- 2.40375 2.54850 2.71155 2.85693 3.38471 + Alpha virt. eigenvalues -- 3.52975 3.54633 3.64119 3.66413 3.66944 + Alpha virt. eigenvalues -- 3.78370 3.79017 4.06885 4.12533 4.32546 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810 + 1 1 O 1S 0.70514 0.70530 -0.14943 -0.15127 0.01508 + 2 2S 0.01130 0.01224 0.31544 0.32573 -0.02912 + 3 3S -0.00435 -0.00988 0.29018 0.37298 -0.08833 + 4 4S -0.00234 -0.00315 0.04240 0.04937 0.00773 + 5 5PX 0.00077 0.00070 0.02835 0.06562 0.15452 + 6 5PY -0.00092 -0.00068 -0.07175 0.07809 0.20078 + 7 5PZ 0.00060 0.00054 0.02420 0.03741 0.29853 + 8 6PX -0.00094 -0.00028 -0.01276 -0.00578 0.05125 + 9 6PY 0.00036 0.00688 -0.04285 -0.02787 0.11179 + 10 6PZ -0.00070 -0.00045 0.00107 -0.00886 0.15984 + 11 7PX -0.00053 -0.00008 0.00922 0.00260 0.01779 + 12 7PY -0.00006 0.00065 -0.00255 -0.00536 -0.00070 + 13 7PZ -0.00038 0.00004 0.00798 0.00270 0.01562 + 14 8D 0 0.00005 0.00009 -0.00651 0.00243 0.00891 + 15 8D+1 0.00001 0.00004 0.00435 0.00636 0.01129 + 16 8D-1 -0.00002 -0.00001 -0.00051 0.00192 -0.00484 + 17 8D+2 0.00012 0.00019 -0.00802 0.00959 0.01845 + 18 8D-2 0.00001 -0.00002 0.00035 0.00099 0.00506 + 19 9D 0 0.00017 0.00122 -0.00492 -0.00708 0.01116 + 20 9D+1 -0.00006 -0.00013 -0.01491 -0.01486 -0.00681 + 21 9D-1 0.00003 0.00027 -0.00633 -0.00080 -0.00452 + 22 9D+2 0.00016 0.00204 -0.01606 -0.02597 0.00230 + 23 9D-2 0.00007 0.00012 -0.00295 -0.00486 0.00405 + 24 2 O 1S 0.70514 -0.70530 -0.14943 0.15127 0.01508 + 25 2S 0.01130 -0.01224 0.31544 -0.32573 -0.02912 + 26 3S -0.00435 0.00988 0.29018 -0.37298 -0.08833 + 27 4S -0.00234 0.00315 0.04240 -0.04937 0.00773 + 28 5PX -0.00077 0.00070 -0.02835 0.06562 -0.15452 + 29 5PY 0.00092 -0.00068 0.07175 0.07809 -0.20078 + 30 5PZ 0.00060 -0.00054 0.02420 -0.03741 0.29853 + 31 6PX 0.00094 -0.00028 0.01276 -0.00578 -0.05125 + 32 6PY -0.00036 0.00688 0.04285 -0.02787 -0.11179 + 33 6PZ -0.00070 0.00045 0.00107 0.00886 0.15984 + 34 7PX 0.00053 -0.00008 -0.00922 0.00260 -0.01779 + 35 7PY 0.00006 0.00065 0.00255 -0.00536 0.00070 + 36 7PZ -0.00038 -0.00004 0.00798 -0.00270 0.01562 + 37 8D 0 0.00005 -0.00009 -0.00651 -0.00243 0.00891 + 38 8D+1 -0.00001 0.00004 -0.00435 0.00636 -0.01129 + 39 8D-1 0.00002 -0.00001 0.00051 0.00192 0.00484 + 40 8D+2 0.00012 -0.00019 -0.00802 -0.00959 0.01845 + 41 8D-2 0.00001 0.00002 0.00035 -0.00099 0.00506 + 42 9D 0 0.00017 -0.00122 -0.00492 0.00708 0.01116 + 43 9D+1 0.00006 -0.00013 0.01491 -0.01486 0.00681 + 44 9D-1 -0.00003 0.00027 0.00633 -0.00080 0.00452 + 45 9D+2 0.00016 -0.00204 -0.01606 0.02597 0.00230 + 46 9D-2 0.00007 -0.00012 -0.00295 0.00486 0.00405 + 47 3 H 1S 0.00018 0.00013 0.13362 0.19697 0.26028 + 48 2S 0.00398 0.00034 -0.05246 0.00350 0.02377 + 49 3S 0.00027 0.00014 -0.00309 -0.00130 0.00001 + 50 4PX 0.00024 0.00026 -0.02153 -0.02968 -0.03018 + 51 4PY -0.00005 -0.00021 -0.00402 -0.00386 -0.00273 + 52 4PZ 0.00015 0.00021 -0.01390 -0.02006 -0.01375 + 53 5PX -0.00132 -0.00010 0.01347 -0.00122 0.00291 + 54 5PY -0.00049 -0.00012 0.01198 0.00114 0.00315 + 55 5PZ -0.00089 -0.00010 0.00855 -0.00030 0.00237 + 56 4 H 1S 0.00018 -0.00013 0.13362 -0.19697 0.26028 + 57 2S 0.00398 -0.00034 -0.05246 -0.00350 0.02377 + 58 3S 0.00027 -0.00014 -0.00309 0.00130 0.00001 + 59 4PX -0.00024 0.00026 0.02153 -0.02968 0.03018 + 60 4PY 0.00005 -0.00021 0.00402 -0.00386 0.00273 + 61 4PZ 0.00015 -0.00021 -0.01390 0.02006 -0.01375 + 62 5PX 0.00132 -0.00010 -0.01347 -0.00122 -0.00291 + 63 5PY 0.00049 -0.00012 -0.01198 0.00114 -0.00315 + 64 5PZ -0.00089 0.00010 0.00855 0.00030 0.00237 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737 0.03910 + 1 1 O 1S 0.04872 -0.02800 0.02992 0.01831 -0.01776 + 2 2S -0.11045 0.07499 -0.07084 -0.04133 0.04119 + 3 3S -0.19758 0.10438 -0.14960 -0.09305 0.11792 + 4 4S -0.03068 0.00453 -0.05549 -0.05276 0.98321 + 5 5PX 0.37146 0.07769 0.39397 -0.12715 0.02928 + 6 5PY -0.04217 0.33330 -0.17917 -0.01558 0.03471 + 7 5PZ 0.06898 -0.26549 -0.13912 0.45734 0.02661 + 8 6PX 0.20569 0.04222 0.25566 -0.11297 0.07224 + 9 6PY -0.02420 0.22403 -0.12964 -0.01778 0.03325 + 10 6PZ 0.01868 -0.18144 -0.11433 0.31658 0.07145 + 11 7PX 0.02083 0.00715 0.03869 -0.02014 0.17143 + 12 7PY 0.00321 0.02738 -0.02019 0.00055 0.09093 + 13 7PZ 0.00405 -0.02179 -0.01571 0.05835 0.11185 + 14 8D 0 -0.00300 0.00480 -0.00930 0.00617 0.00026 + 15 8D+1 0.00948 -0.00214 0.00553 0.00798 0.00184 + 16 8D-1 0.00090 0.01074 0.00277 0.00378 -0.00021 + 17 8D+2 0.00706 0.01713 0.00117 -0.00055 0.00040 + 18 8D-2 -0.00958 0.00493 0.00160 0.00411 -0.00039 + 19 9D 0 -0.00004 0.00408 -0.01086 0.00998 -0.00406 + 20 9D+1 -0.00073 -0.00299 -0.00586 -0.00101 0.00259 + 21 9D-1 -0.00064 0.01395 -0.00201 -0.00021 0.00022 + 22 9D+2 -0.00037 0.01668 -0.00678 -0.00812 -0.00050 + 23 9D-2 -0.01357 0.01132 -0.00674 0.00238 0.01184 + 24 2 O 1S -0.04872 -0.02800 0.02992 -0.01831 -0.01776 + 25 2S 0.11045 0.07499 -0.07084 0.04133 0.04119 + 26 3S 0.19758 0.10438 -0.14960 0.09305 0.11792 + 27 4S 0.03068 0.00453 -0.05549 0.05276 0.98321 + 28 5PX 0.37146 -0.07769 -0.39397 -0.12715 -0.02928 + 29 5PY -0.04217 -0.33330 0.17917 -0.01558 -0.03471 + 30 5PZ -0.06898 -0.26549 -0.13912 -0.45734 0.02661 + 31 6PX 0.20569 -0.04222 -0.25566 -0.11297 -0.07224 + 32 6PY -0.02420 -0.22403 0.12964 -0.01778 -0.03325 + 33 6PZ -0.01868 -0.18144 -0.11433 -0.31658 0.07145 + 34 7PX 0.02083 -0.00715 -0.03869 -0.02014 -0.17143 + 35 7PY 0.00321 -0.02738 0.02019 0.00055 -0.09093 + 36 7PZ -0.00405 -0.02179 -0.01571 -0.05835 0.11185 + 37 8D 0 0.00300 0.00480 -0.00930 -0.00617 0.00026 + 38 8D+1 0.00948 0.00214 -0.00553 0.00798 -0.00184 + 39 8D-1 0.00090 -0.01074 -0.00277 0.00378 0.00021 + 40 8D+2 -0.00706 0.01713 0.00117 0.00055 0.00040 + 41 8D-2 0.00958 0.00493 0.00160 -0.00411 -0.00039 + 42 9D 0 0.00004 0.00408 -0.01086 -0.00998 -0.00406 + 43 9D+1 -0.00073 0.00299 0.00586 -0.00101 -0.00259 + 44 9D-1 -0.00064 -0.01395 0.00201 -0.00021 -0.00022 + 45 9D+2 0.00037 0.01668 -0.00678 0.00812 -0.00050 + 46 9D-2 0.01357 0.01132 -0.00674 -0.00238 0.01184 + 47 3 H 1S 0.21591 0.03093 0.15548 0.11820 -0.01709 + 48 2S 0.00854 0.03527 0.04753 0.05722 -0.53625 + 49 3S -0.00636 0.00288 0.00463 0.00738 -0.94964 + 50 4PX -0.01746 -0.00029 -0.00580 -0.02064 -0.00383 + 51 4PY -0.00885 0.00665 -0.00729 -0.00292 -0.00013 + 52 4PZ -0.01853 -0.01244 -0.01960 0.00773 -0.00275 + 53 5PX 0.01239 -0.00447 0.00857 -0.00731 0.12418 + 54 5PY 0.00705 -0.01035 0.00648 0.00107 0.03714 + 55 5PZ 0.00927 -0.00601 -0.00182 0.00652 0.07994 + 56 4 H 1S -0.21591 0.03093 0.15548 -0.11820 -0.01709 + 57 2S -0.00854 0.03527 0.04753 -0.05722 -0.53625 + 58 3S 0.00636 0.00288 0.00463 -0.00738 -0.94964 + 59 4PX -0.01746 0.00029 0.00580 -0.02064 0.00383 + 60 4PY -0.00885 -0.00665 0.00729 -0.00292 0.00013 + 61 4PZ 0.01853 -0.01244 -0.01960 -0.00773 -0.00275 + 62 5PX 0.01239 0.00447 -0.00857 -0.00731 -0.12418 + 63 5PY 0.00705 0.01035 -0.00648 0.00107 -0.03714 + 64 5PZ -0.00927 -0.00601 -0.00182 -0.00652 0.07994 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.04969 0.13461 0.16843 0.19970 0.21350 + 1 1 O 1S 0.01581 -0.03719 -0.00339 0.03304 0.01404 + 2 2S -0.03447 0.08693 0.04302 -0.09151 -0.06062 + 3 3S -0.11175 0.21040 -0.20141 -0.02998 0.10785 + 4 4S -0.33415 4.95336 -1.95708 3.23867 2.03648 + 5 5PX -0.04210 -0.03808 0.04815 -0.12098 -0.08952 + 6 5PY 0.03389 -0.12168 -0.00433 0.13741 -0.06034 + 7 5PZ -0.02074 0.00997 0.11442 -0.04771 0.00647 + 8 6PX -0.07165 -0.00620 -0.11560 0.05345 -0.02791 + 9 6PY -0.03146 -0.22339 -0.01272 0.37935 -0.05051 + 10 6PZ -0.04015 0.03938 0.02531 0.04688 0.12465 + 11 7PX -0.30456 0.26119 -0.81466 1.14134 1.74223 + 12 7PY -0.32800 -2.44070 0.47656 -0.04715 0.97604 + 13 7PZ -0.13427 0.01247 -0.96385 0.63137 0.06383 + 14 8D 0 -0.00057 0.00769 0.00015 -0.00155 0.00233 + 15 8D+1 -0.00032 -0.00246 0.00242 -0.00417 -0.00090 + 16 8D-1 0.00088 -0.00110 -0.00949 0.00072 -0.00582 + 17 8D+2 -0.00124 0.00837 -0.00548 -0.00848 -0.00856 + 18 8D-2 0.00232 0.00168 -0.00122 0.00836 -0.00133 + 19 9D 0 -0.01219 -0.03431 -0.00143 0.01944 -0.01237 + 20 9D+1 -0.00652 0.01469 -0.03621 0.04469 0.02097 + 21 9D-1 -0.00587 -0.00421 0.01186 0.02610 0.02411 + 22 9D+2 -0.02898 -0.03730 -0.01217 0.07870 0.03328 + 23 9D-2 -0.00068 -0.00748 -0.00465 0.01236 0.02559 + 24 2 O 1S -0.01581 0.03719 -0.00339 -0.03304 0.01404 + 25 2S 0.03447 -0.08693 0.04302 0.09151 -0.06062 + 26 3S 0.11175 -0.21040 -0.20141 0.02998 0.10785 + 27 4S 0.33415 -4.95336 -1.95708 -3.23867 2.03648 + 28 5PX -0.04210 -0.03808 -0.04815 -0.12098 0.08952 + 29 5PY 0.03389 -0.12168 0.00433 0.13741 0.06034 + 30 5PZ 0.02074 -0.00997 0.11442 0.04771 0.00647 + 31 6PX -0.07165 -0.00620 0.11560 0.05345 0.02791 + 32 6PY -0.03146 -0.22339 0.01272 0.37935 0.05051 + 33 6PZ 0.04015 -0.03938 0.02531 -0.04688 0.12465 + 34 7PX -0.30456 0.26119 0.81466 1.14134 -1.74223 + 35 7PY -0.32800 -2.44070 -0.47656 -0.04715 -0.97604 + 36 7PZ 0.13427 -0.01247 -0.96385 -0.63137 0.06383 + 37 8D 0 0.00057 -0.00769 0.00015 0.00155 0.00233 + 38 8D+1 -0.00032 -0.00246 -0.00242 -0.00417 0.00090 + 39 8D-1 0.00088 -0.00110 0.00949 0.00072 0.00582 + 40 8D+2 0.00124 -0.00837 -0.00548 0.00848 -0.00856 + 41 8D-2 -0.00232 -0.00168 -0.00122 -0.00836 -0.00133 + 42 9D 0 0.01219 0.03431 -0.00143 -0.01944 -0.01237 + 43 9D+1 -0.00652 0.01469 0.03621 0.04469 -0.02097 + 44 9D-1 -0.00587 -0.00421 -0.01186 0.02610 -0.02411 + 45 9D+2 0.02898 0.03730 -0.01217 -0.07870 0.03328 + 46 9D-2 0.00068 0.00748 -0.00465 -0.01236 0.02559 + 47 3 H 1S 0.01609 -0.01663 -0.00254 -0.00034 -0.01965 + 48 2S 0.47283 -0.54950 1.96858 -1.88225 -1.29250 + 49 3S 2.01121 0.89349 0.50621 -1.73373 -0.65216 + 50 4PX 0.00271 0.00506 -0.03095 0.03407 0.02171 + 51 4PY 0.00594 -0.01080 -0.00089 0.00697 0.01352 + 52 4PZ 0.00251 -0.00006 -0.02923 0.01790 0.00834 + 53 5PX -0.09423 0.01356 -0.44815 0.51785 0.31016 + 54 5PY -0.00369 0.04610 -0.34039 0.22177 -0.15067 + 55 5PZ -0.08913 0.07162 -0.15001 0.44608 0.35759 + 56 4 H 1S -0.01609 0.01663 -0.00254 0.00034 -0.01965 + 57 2S -0.47283 0.54950 1.96858 1.88225 -1.29250 + 58 3S -2.01121 -0.89349 0.50621 1.73373 -0.65216 + 59 4PX 0.00271 0.00506 0.03095 0.03407 -0.02171 + 60 4PY 0.00594 -0.01080 0.00089 0.00697 -0.01352 + 61 4PZ -0.00251 0.00006 -0.02923 -0.01790 0.00834 + 62 5PX -0.09423 0.01356 0.44815 0.51785 -0.31016 + 63 5PY -0.00369 0.04610 0.34039 0.22177 0.15067 + 64 5PZ 0.08913 -0.07162 -0.15001 -0.44608 0.35759 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.23176 0.23398 0.24249 0.28277 0.31411 + 1 1 O 1S -0.03069 -0.00492 -0.02524 -0.00288 0.05043 + 2 2S 0.06858 0.00901 0.06416 0.00677 -0.11778 + 3 3S 0.18694 0.04598 0.08395 0.08730 -0.39864 + 4 4S -0.47760 2.39465 -1.06849 -0.96148 2.53464 + 5 5PX 0.08022 0.03772 -0.03095 -0.08964 0.03113 + 6 5PY -0.01179 -0.01651 0.06228 -0.17905 0.39188 + 7 5PZ -0.00099 -0.09086 0.04463 -0.09728 -0.02015 + 8 6PX 0.04400 0.11722 -0.12671 -0.10161 -0.02566 + 9 6PY -0.05398 -0.03423 0.10489 -0.09619 0.11881 + 10 6PZ -0.10486 -0.13622 0.01504 -0.17447 -0.09791 + 11 7PX 0.34133 -0.01293 1.21135 -0.65762 -0.72752 + 12 7PY 0.77072 -0.62160 -0.88942 -0.04298 -2.12824 + 13 7PZ 0.33345 1.95793 -0.11118 -0.53763 -0.60683 + 14 8D 0 -0.01000 -0.00438 0.00811 0.00223 -0.00345 + 15 8D+1 -0.00555 -0.00678 -0.00286 0.01222 0.00165 + 16 8D-1 -0.00267 0.00521 0.00205 -0.00145 0.00561 + 17 8D+2 -0.01578 0.00446 -0.00031 0.00827 -0.00656 + 18 8D-2 0.00027 -0.00568 0.00886 -0.00069 0.00793 + 19 9D 0 0.02459 0.01165 -0.02336 0.01661 -0.09009 + 20 9D+1 0.02214 0.02320 0.00322 -0.03040 -0.01429 + 21 9D-1 0.01109 -0.01566 -0.01519 -0.00032 -0.00981 + 22 9D+2 0.02277 -0.01837 -0.00745 0.00737 -0.16337 + 23 9D-2 -0.00496 0.01667 -0.04740 0.00256 -0.01268 + 24 2 O 1S -0.03069 0.00492 -0.02524 0.00288 -0.05043 + 25 2S 0.06858 -0.00901 0.06416 -0.00677 0.11778 + 26 3S 0.18694 -0.04598 0.08395 -0.08730 0.39864 + 27 4S -0.47760 -2.39465 -1.06849 0.96148 -2.53464 + 28 5PX -0.08022 0.03772 0.03095 -0.08964 0.03113 + 29 5PY 0.01179 -0.01651 -0.06228 -0.17905 0.39188 + 30 5PZ -0.00099 0.09086 0.04463 0.09728 0.02015 + 31 6PX -0.04400 0.11722 0.12671 -0.10161 -0.02566 + 32 6PY 0.05398 -0.03423 -0.10489 -0.09619 0.11881 + 33 6PZ -0.10486 0.13622 0.01504 0.17447 0.09791 + 34 7PX -0.34133 -0.01293 -1.21135 -0.65762 -0.72752 + 35 7PY -0.77072 -0.62160 0.88942 -0.04298 -2.12824 + 36 7PZ 0.33345 -1.95793 -0.11118 0.53763 0.60683 + 37 8D 0 -0.01000 0.00438 0.00811 -0.00223 0.00345 + 38 8D+1 0.00555 -0.00678 0.00286 0.01222 0.00165 + 39 8D-1 0.00267 0.00521 -0.00205 -0.00145 0.00561 + 40 8D+2 -0.01578 -0.00446 -0.00031 -0.00827 0.00656 + 41 8D-2 0.00027 0.00568 0.00886 0.00069 -0.00793 + 42 9D 0 0.02459 -0.01165 -0.02336 -0.01661 0.09009 + 43 9D+1 -0.02214 0.02320 -0.00322 -0.03040 -0.01429 + 44 9D-1 -0.01109 -0.01566 0.01519 -0.00032 -0.00981 + 45 9D+2 0.02277 0.01837 -0.00745 -0.00737 0.16337 + 46 9D-2 -0.00496 -0.01667 -0.04740 -0.00256 0.01268 + 47 3 H 1S -0.06970 -0.02130 -0.01132 0.12521 0.05895 + 48 2S -0.03327 -0.75723 -0.01680 1.24266 1.33313 + 49 3S 0.30058 0.10934 0.58041 -0.03779 1.17447 + 50 4PX -0.00909 0.00027 -0.00487 -0.00865 -0.02321 + 51 4PY 0.01099 0.00788 0.00412 -0.01906 0.01813 + 52 4PZ -0.00399 0.00993 -0.00554 -0.00127 -0.01422 + 53 5PX -0.34168 0.17962 -0.35385 0.42252 -0.20898 + 54 5PY -0.15594 -0.11799 0.07156 -0.00423 0.13643 + 55 5PZ -0.26278 -0.11687 -0.11336 0.37858 -0.06916 + 56 4 H 1S -0.06970 0.02130 -0.01132 -0.12521 -0.05895 + 57 2S -0.03327 0.75723 -0.01680 -1.24266 -1.33313 + 58 3S 0.30058 -0.10934 0.58041 0.03779 -1.17447 + 59 4PX 0.00909 0.00027 0.00487 -0.00865 -0.02321 + 60 4PY -0.01099 0.00788 -0.00412 -0.01906 0.01813 + 61 4PZ -0.00399 -0.00993 -0.00554 0.00127 0.01422 + 62 5PX 0.34168 0.17962 0.35385 0.42252 -0.20898 + 63 5PY 0.15594 -0.11799 -0.07156 -0.00423 0.13643 + 64 5PZ -0.26278 0.11687 -0.11336 -0.37858 0.06916 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.35351 0.42122 0.42581 0.45451 0.48206 + 1 1 O 1S -0.00762 0.01385 -0.00579 0.00294 -0.00451 + 2 2S 0.01129 -0.07990 0.00633 -0.01847 0.00600 + 3 3S 0.07860 0.10477 0.08950 0.01052 0.03971 + 4 4S -1.75728 12.46546 -3.08732 4.91802 0.24868 + 5 5PX -0.09189 0.04299 -0.09141 0.03862 0.07591 + 6 5PY -0.00201 -0.11240 -0.02165 0.04276 -0.13564 + 7 5PZ -0.00001 0.03536 -0.09610 -0.00019 -0.05017 + 8 6PX -0.36336 0.32471 -0.28301 0.21503 0.22241 + 9 6PY -0.02648 -0.66057 -0.13846 0.01999 -0.42082 + 10 6PZ 0.00921 0.27904 -0.38805 -0.06247 -0.16570 + 11 7PX -0.95316 0.20106 -1.42417 0.71156 0.40525 + 12 7PY 0.21809 -3.59643 -0.02254 -0.66172 -0.45975 + 13 7PZ -0.03662 0.45236 -0.98341 0.17820 -0.88331 + 14 8D 0 -0.02107 0.00143 0.00337 0.01585 0.00913 + 15 8D+1 -0.00571 -0.00170 0.00704 0.00817 0.00018 + 16 8D-1 -0.00398 -0.00693 0.00742 -0.00204 0.00654 + 17 8D+2 0.00481 0.01639 -0.01553 -0.00402 -0.00513 + 18 8D-2 0.00428 -0.00430 0.00309 -0.02070 0.01524 + 19 9D 0 0.05132 -0.07228 -0.01171 -0.08940 -0.04077 + 20 9D+1 0.00161 0.03053 -0.05943 -0.01744 0.00230 + 21 9D-1 0.01360 0.02598 -0.01195 0.02205 -0.05063 + 22 9D+2 -0.03123 -0.14848 0.01814 -0.02253 0.02963 + 23 9D-2 -0.02625 0.01008 -0.02529 0.04822 -0.04259 + 24 2 O 1S -0.00762 -0.01385 -0.00579 -0.00294 0.00451 + 25 2S 0.01129 0.07990 0.00633 0.01847 -0.00600 + 26 3S 0.07860 -0.10477 0.08950 -0.01052 -0.03971 + 27 4S -1.75728 -12.46546 -3.08732 -4.91802 -0.24868 + 28 5PX 0.09189 0.04299 0.09141 0.03862 0.07591 + 29 5PY 0.00201 -0.11240 0.02165 0.04276 -0.13564 + 30 5PZ -0.00001 -0.03536 -0.09610 0.00019 0.05017 + 31 6PX 0.36336 0.32471 0.28301 0.21503 0.22241 + 32 6PY 0.02648 -0.66057 0.13846 0.01999 -0.42082 + 33 6PZ 0.00921 -0.27904 -0.38805 0.06247 0.16570 + 34 7PX 0.95316 0.20106 1.42417 0.71156 0.40525 + 35 7PY -0.21809 -3.59643 0.02254 -0.66172 -0.45975 + 36 7PZ -0.03662 -0.45236 -0.98341 -0.17820 0.88331 + 37 8D 0 -0.02107 -0.00143 0.00337 -0.01585 -0.00913 + 38 8D+1 0.00571 -0.00170 -0.00704 0.00817 0.00018 + 39 8D-1 0.00398 -0.00693 -0.00742 -0.00204 0.00654 + 40 8D+2 0.00481 -0.01639 -0.01553 0.00402 0.00513 + 41 8D-2 0.00428 0.00430 0.00309 0.02070 -0.01524 + 42 9D 0 0.05132 0.07228 -0.01171 0.08940 0.04077 + 43 9D+1 -0.00161 0.03053 0.05943 -0.01744 0.00230 + 44 9D-1 -0.01360 0.02598 0.01195 0.02205 -0.05063 + 45 9D+2 -0.03123 0.14848 0.01814 0.02253 -0.02963 + 46 9D-2 -0.02625 -0.01008 -0.02529 -0.04822 0.04259 + 47 3 H 1S 0.06914 -0.00960 0.11642 -0.05119 -0.00177 + 48 2S 1.88077 -2.41151 3.39504 -1.64602 -0.02251 + 49 3S 0.18764 0.30991 0.33187 -0.23829 -0.11719 + 50 4PX -0.01843 0.02634 -0.02922 0.00568 0.00122 + 51 4PY -0.00266 0.01729 -0.00251 0.00579 0.00226 + 52 4PZ -0.01803 0.01681 -0.01508 0.01030 -0.00118 + 53 5PX 0.41137 0.71685 -0.45031 -0.35605 -0.69665 + 54 5PY -0.10979 0.01902 0.22640 -0.85363 1.03962 + 55 5PZ -0.72121 0.03925 0.52994 0.91248 0.59025 + 56 4 H 1S 0.06914 0.00960 0.11642 0.05119 0.00177 + 57 2S 1.88077 2.41151 3.39504 1.64602 0.02251 + 58 3S 0.18764 -0.30991 0.33187 0.23829 0.11719 + 59 4PX 0.01843 0.02634 0.02922 0.00568 0.00122 + 60 4PY 0.00266 0.01729 0.00251 0.00579 0.00226 + 61 4PZ -0.01803 -0.01681 -0.01508 -0.01030 0.00118 + 62 5PX -0.41137 0.71685 0.45031 -0.35605 -0.69665 + 63 5PY 0.10979 0.01902 -0.22640 -0.85363 1.03962 + 64 5PZ -0.72121 -0.03925 0.52994 -0.91248 -0.59025 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.49984 0.63197 0.65313 0.84366 0.88727 + 1 1 O 1S 0.00381 0.07010 0.03735 -0.02172 0.00545 + 2 2S -0.00021 -0.01472 -0.05267 0.08128 0.10544 + 3 3S -0.05374 -1.74654 -1.02917 -0.08744 -0.82838 + 4 4S 0.84209 -3.52075 -3.76798 -3.00966 -2.65982 + 5 5PX 0.00230 -0.12360 -0.17871 0.02500 0.13174 + 6 5PY -0.07266 -0.03456 -0.09523 -0.03143 -0.01558 + 7 5PZ 0.09410 -0.10572 -0.09531 0.08217 -0.02150 + 8 6PX 0.07892 -0.41532 -0.75131 -0.40925 -0.31231 + 9 6PY -0.31155 -0.09655 -1.21827 -0.96012 0.07716 + 10 6PZ 0.27291 -0.38785 -0.33268 -0.20852 -0.24218 + 11 7PX -0.58142 -0.72051 -0.85672 -0.99021 -1.28277 + 12 7PY -1.36905 -0.21742 -0.26603 -0.25160 -0.19220 + 13 7PZ 0.40079 -0.40704 -0.52079 -0.93556 -0.59377 + 14 8D 0 -0.00544 0.00189 0.00794 0.00663 0.00258 + 15 8D+1 -0.00050 -0.00953 -0.00336 -0.02586 -0.02923 + 16 8D-1 0.01508 0.00063 0.00393 -0.00496 -0.01415 + 17 8D+2 -0.01202 0.00241 0.00562 -0.01295 -0.01396 + 18 8D-2 0.00772 0.00617 -0.00249 -0.01884 -0.01083 + 19 9D 0 0.00687 0.00162 -0.16039 -0.09467 0.07175 + 20 9D+1 0.00948 0.03550 0.01170 -0.45734 -0.36053 + 21 9D-1 -0.03409 0.02151 -0.05573 -0.01855 -0.17470 + 22 9D+2 0.01750 0.02687 -0.26245 -0.42669 -0.34429 + 23 9D-2 -0.05647 -0.05267 0.02365 -0.14381 0.04362 + 24 2 O 1S 0.00381 0.07010 -0.03735 0.02172 0.00545 + 25 2S -0.00021 -0.01472 0.05267 -0.08128 0.10544 + 26 3S -0.05374 -1.74654 1.02917 0.08744 -0.82838 + 27 4S 0.84209 -3.52075 3.76798 3.00966 -2.65982 + 28 5PX -0.00230 0.12360 -0.17871 0.02500 -0.13174 + 29 5PY 0.07266 0.03456 -0.09523 -0.03143 0.01558 + 30 5PZ 0.09410 -0.10572 0.09531 -0.08217 -0.02150 + 31 6PX -0.07892 0.41532 -0.75131 -0.40925 0.31231 + 32 6PY 0.31155 0.09655 -1.21827 -0.96012 -0.07716 + 33 6PZ 0.27291 -0.38785 0.33268 0.20852 -0.24218 + 34 7PX 0.58142 0.72051 -0.85672 -0.99021 1.28277 + 35 7PY 1.36905 0.21742 -0.26603 -0.25160 0.19220 + 36 7PZ 0.40079 -0.40704 0.52079 0.93556 -0.59377 + 37 8D 0 -0.00544 0.00189 -0.00794 -0.00663 0.00258 + 38 8D+1 0.00050 0.00953 -0.00336 -0.02586 0.02923 + 39 8D-1 -0.01508 -0.00063 0.00393 -0.00496 0.01415 + 40 8D+2 -0.01202 0.00241 -0.00562 0.01295 -0.01396 + 41 8D-2 0.00772 0.00617 0.00249 0.01884 -0.01083 + 42 9D 0 0.00687 0.00162 0.16039 0.09467 0.07175 + 43 9D+1 -0.00948 -0.03550 0.01170 -0.45734 0.36053 + 44 9D-1 0.03409 -0.02151 -0.05573 -0.01855 0.17470 + 45 9D+2 0.01750 0.02687 0.26245 0.42669 -0.34429 + 46 9D-2 -0.05647 -0.05267 -0.02365 0.14381 0.04362 + 47 3 H 1S -0.04465 0.14836 0.22650 -0.39040 -0.43734 + 48 2S -1.10294 4.31902 5.15691 4.08743 3.79763 + 49 3S -0.04335 0.60721 1.07462 0.51720 0.18997 + 50 4PX -0.00122 0.00420 0.00366 -0.15280 -0.14792 + 51 4PY -0.00078 0.01134 0.03550 -0.01410 -0.05385 + 52 4PZ 0.00600 0.00254 0.00010 -0.10466 -0.10487 + 53 5PX 0.06969 -1.66328 -2.06376 -0.62749 -0.40306 + 54 5PY 1.56770 -0.32985 -0.63680 -0.07429 -0.13173 + 55 5PZ -0.32113 -1.18529 -1.34467 -0.38343 -0.33216 + 56 4 H 1S -0.04465 0.14836 -0.22650 0.39040 -0.43734 + 57 2S -1.10294 4.31902 -5.15691 -4.08743 3.79763 + 58 3S -0.04335 0.60721 -1.07462 -0.51720 0.18997 + 59 4PX 0.00122 -0.00420 0.00366 -0.15280 0.14792 + 60 4PY 0.00078 -0.01134 0.03550 -0.01410 0.05385 + 61 4PZ 0.00600 0.00254 -0.00010 0.10466 -0.10487 + 62 5PX -0.06969 1.66328 -2.06376 -0.62749 0.40306 + 63 5PY -1.56770 0.32985 -0.63680 -0.07429 0.13173 + 64 5PZ -0.32113 -1.18529 1.34467 0.38343 -0.33216 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.05592 1.06415 1.07079 1.14629 1.17966 + 1 1 O 1S -0.00341 -0.00285 -0.01470 -0.02291 -0.00677 + 2 2S 0.00316 0.05799 0.03397 0.05883 -0.00809 + 3 3S 0.18637 -0.22363 0.19154 0.20414 0.44007 + 4 4S -0.35253 -0.61838 0.25134 1.57060 -0.48310 + 5 5PX -0.01162 0.13569 0.00834 0.04314 0.04499 + 6 5PY 0.09434 0.02027 -0.11901 -0.08489 0.22169 + 7 5PZ 0.05658 -0.03646 0.04563 0.20808 0.06324 + 8 6PX -0.02555 -0.10098 -0.25625 -0.09947 -0.07120 + 9 6PY -0.12176 0.05755 -0.51846 -0.85493 -0.56305 + 10 6PZ 0.14966 0.06245 -0.08150 -0.16639 -0.17091 + 11 7PX -0.31647 0.17252 -0.05369 -0.37540 -0.50789 + 12 7PY 0.52551 0.21763 -0.59604 -0.72923 -0.01028 + 13 7PZ 0.02646 -0.46134 -0.13291 0.48358 -0.09738 + 14 8D 0 -0.00654 0.00619 0.00681 0.00278 -0.00675 + 15 8D+1 -0.00102 -0.00922 -0.01685 -0.02114 -0.01062 + 16 8D-1 0.00382 -0.00282 -0.00576 0.00320 -0.00945 + 17 8D+2 -0.00602 -0.01056 0.00274 0.00212 -0.02194 + 18 8D-2 0.00171 -0.00098 -0.01425 -0.00675 -0.00283 + 19 9D 0 0.58718 -0.43341 -0.13614 0.14048 0.20331 + 20 9D+1 -0.08111 -0.31798 0.38996 0.27228 -0.23446 + 21 9D-1 0.41135 0.41162 0.02246 -0.24086 -0.27679 + 22 9D+2 -0.02978 0.16616 -0.35307 -0.68832 0.70182 + 23 9D-2 -0.00534 -0.08767 -0.51993 0.36078 -0.02111 + 24 2 O 1S -0.00341 -0.00285 0.01470 0.02291 -0.00677 + 25 2S 0.00316 0.05799 -0.03397 -0.05883 -0.00809 + 26 3S 0.18637 -0.22363 -0.19154 -0.20414 0.44007 + 27 4S -0.35253 -0.61838 -0.25134 -1.57060 -0.48310 + 28 5PX 0.01162 -0.13569 0.00834 0.04314 -0.04499 + 29 5PY -0.09434 -0.02027 -0.11901 -0.08489 -0.22169 + 30 5PZ 0.05658 -0.03646 -0.04563 -0.20808 0.06324 + 31 6PX 0.02555 0.10098 -0.25625 -0.09947 0.07120 + 32 6PY 0.12176 -0.05755 -0.51846 -0.85493 0.56305 + 33 6PZ 0.14966 0.06245 0.08150 0.16639 -0.17091 + 34 7PX 0.31647 -0.17252 -0.05369 -0.37540 0.50789 + 35 7PY -0.52551 -0.21763 -0.59604 -0.72923 0.01028 + 36 7PZ 0.02646 -0.46134 0.13291 -0.48358 -0.09738 + 37 8D 0 -0.00654 0.00619 -0.00681 -0.00278 -0.00675 + 38 8D+1 0.00102 0.00922 -0.01685 -0.02114 0.01062 + 39 8D-1 -0.00382 0.00282 -0.00576 0.00320 0.00945 + 40 8D+2 -0.00602 -0.01056 -0.00274 -0.00212 -0.02194 + 41 8D-2 0.00171 -0.00098 0.01425 0.00675 -0.00283 + 42 9D 0 0.58718 -0.43341 0.13614 -0.14048 0.20331 + 43 9D+1 0.08111 0.31798 0.38996 0.27228 0.23446 + 44 9D-1 -0.41135 -0.41162 0.02246 -0.24086 0.27679 + 45 9D+2 -0.02978 0.16616 0.35307 0.68832 0.70182 + 46 9D-2 -0.00534 -0.08767 0.51993 -0.36078 -0.02111 + 47 3 H 1S -0.06421 -0.19229 -0.11776 -0.20685 -0.14187 + 48 2S 0.51483 1.00879 0.71427 1.18304 0.47550 + 49 3S -0.02757 0.02038 0.13360 0.27587 0.01394 + 50 4PX -0.03321 -0.06279 -0.04314 -0.13297 -0.06027 + 51 4PY 0.03044 -0.01963 -0.10269 -0.00911 -0.05229 + 52 4PZ 0.00036 -0.07236 -0.02654 -0.06094 -0.06362 + 53 5PX 0.31565 -0.30863 -0.16759 -0.11457 -0.10232 + 54 5PY -0.29413 -0.31079 0.56508 -0.38312 0.69321 + 55 5PZ -0.31742 0.37346 -0.36081 -0.51505 0.17620 + 56 4 H 1S -0.06421 -0.19229 0.11776 0.20685 -0.14187 + 57 2S 0.51483 1.00879 -0.71427 -1.18304 0.47550 + 58 3S -0.02757 0.02038 -0.13360 -0.27587 0.01394 + 59 4PX 0.03321 0.06279 -0.04314 -0.13297 0.06027 + 60 4PY -0.03044 0.01963 -0.10269 -0.00911 0.05229 + 61 4PZ 0.00036 -0.07236 0.02654 0.06094 -0.06362 + 62 5PX -0.31565 0.30863 -0.16759 -0.11457 0.10232 + 63 5PY 0.29413 0.31079 0.56508 -0.38312 -0.69321 + 64 5PZ -0.31742 0.37346 0.36081 0.51505 0.17620 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.23961 1.28590 1.31299 1.43133 1.44607 + 1 1 O 1S -0.02938 0.01920 -0.03579 -0.06928 0.01728 + 2 2S 0.04095 -0.05834 0.02839 -0.00475 -0.01203 + 3 3S 0.50113 -0.54125 0.87003 2.09671 -0.82375 + 4 4S 2.04954 -1.68101 3.62998 7.13198 -2.14703 + 5 5PX 0.07791 0.40580 0.11414 -0.48112 0.05283 + 6 5PY -0.23420 0.00424 -0.04048 0.14383 0.05827 + 7 5PZ 0.07800 -0.06808 -0.37107 -0.04585 0.53998 + 8 6PX -0.15491 -0.51145 -0.03917 0.95672 -0.52975 + 9 6PY -1.03801 -0.09746 -0.93979 -2.23609 0.01015 + 10 6PZ -0.22055 -0.09923 0.29118 0.35636 -0.97324 + 11 7PX -0.01924 -0.15300 -0.00081 0.23526 -0.50846 + 12 7PY -0.80387 -0.19790 -0.85651 -1.76780 0.35144 + 13 7PZ -0.12980 -0.17949 -0.08067 0.17402 -0.35138 + 14 8D 0 0.02084 0.00546 -0.00046 0.00098 0.00781 + 15 8D+1 -0.01131 -0.02531 0.00470 0.03653 -0.04207 + 16 8D-1 -0.00375 -0.00916 -0.02337 0.01671 0.00480 + 17 8D+2 0.00824 -0.00929 0.01385 0.03061 -0.01994 + 18 8D-2 -0.00001 0.01519 0.00991 0.00768 -0.02330 + 19 9D 0 -1.02007 0.12436 -0.08306 -0.52604 -0.17487 + 20 9D+1 -0.01600 0.32337 0.09844 -0.06537 0.33126 + 21 9D-1 -0.01704 -0.02982 0.88549 -0.29444 0.06726 + 22 9D+2 -0.37792 -0.03654 -0.64655 -0.94929 -0.04457 + 23 9D-2 0.20884 -0.82922 0.11025 -0.04255 0.44031 + 24 2 O 1S 0.02938 0.01920 0.03579 0.06928 0.01728 + 25 2S -0.04095 -0.05834 -0.02839 0.00475 -0.01203 + 26 3S -0.50113 -0.54125 -0.87003 -2.09671 -0.82375 + 27 4S -2.04954 -1.68101 -3.62998 -7.13198 -2.14703 + 28 5PX 0.07791 -0.40580 0.11414 -0.48112 -0.05283 + 29 5PY -0.23420 -0.00424 -0.04048 0.14383 -0.05827 + 30 5PZ -0.07800 -0.06808 0.37107 0.04585 0.53998 + 31 6PX -0.15491 0.51145 -0.03917 0.95672 0.52975 + 32 6PY -1.03801 0.09746 -0.93979 -2.23609 -0.01015 + 33 6PZ 0.22055 -0.09923 -0.29118 -0.35636 -0.97324 + 34 7PX -0.01924 0.15300 -0.00081 0.23526 0.50846 + 35 7PY -0.80387 0.19790 -0.85651 -1.76780 -0.35144 + 36 7PZ 0.12980 -0.17949 0.08067 -0.17402 -0.35138 + 37 8D 0 -0.02084 0.00546 0.00046 -0.00098 0.00781 + 38 8D+1 -0.01131 0.02531 0.00470 0.03653 0.04207 + 39 8D-1 -0.00375 0.00916 -0.02337 0.01671 -0.00480 + 40 8D+2 -0.00824 -0.00929 -0.01385 -0.03061 -0.01994 + 41 8D-2 0.00001 0.01519 -0.00991 -0.00768 -0.02330 + 42 9D 0 1.02007 0.12436 0.08306 0.52604 -0.17487 + 43 9D+1 -0.01600 -0.32337 0.09844 -0.06537 -0.33126 + 44 9D-1 -0.01704 0.02982 0.88549 -0.29444 -0.06726 + 45 9D+2 0.37792 -0.03654 0.64655 0.94929 -0.04457 + 46 9D-2 -0.20884 -0.82922 -0.11025 0.04255 0.44031 + 47 3 H 1S -0.07154 -0.04171 -0.03694 0.21177 -0.28265 + 48 2S 0.95996 2.10708 -0.71398 -2.32678 3.07890 + 49 3S 0.20267 0.22282 0.07344 0.11353 0.18871 + 50 4PX -0.05303 -0.15771 0.03684 0.20744 -0.24469 + 51 4PY 0.01120 -0.03628 0.05097 0.07304 -0.02057 + 52 4PZ -0.08260 -0.07692 0.01570 0.17438 -0.12426 + 53 5PX -0.60505 -0.38585 0.41488 0.39073 -0.67815 + 54 5PY -0.44675 0.09294 -0.28515 0.29552 -0.60461 + 55 5PZ 0.09409 -0.55077 -0.17953 0.45326 -0.14418 + 56 4 H 1S 0.07154 -0.04171 0.03694 -0.21177 -0.28265 + 57 2S -0.95996 2.10708 0.71398 2.32678 3.07890 + 58 3S -0.20267 0.22282 -0.07344 -0.11353 0.18871 + 59 4PX -0.05303 0.15771 0.03684 0.20744 0.24469 + 60 4PY 0.01120 0.03628 0.05097 0.07304 0.02057 + 61 4PZ 0.08260 -0.07692 -0.01570 -0.17438 -0.12426 + 62 5PX -0.60505 0.38585 0.41488 0.39073 0.67815 + 63 5PY -0.44675 -0.09294 -0.28515 0.29552 0.60461 + 64 5PZ -0.09409 -0.55077 0.17953 -0.45326 -0.14418 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.51778 1.53919 1.69031 1.77161 2.05344 + 1 1 O 1S -0.01233 0.02905 -0.02795 -0.00824 0.00371 + 2 2S 0.19877 -0.13012 0.06132 0.34542 -0.19280 + 3 3S -0.28816 -0.02280 0.37188 -0.96236 0.31031 + 4 4S 0.89217 -1.24191 -0.65519 0.10641 0.34709 + 5 5PX 0.17099 0.07824 0.30861 -0.31343 0.04246 + 6 5PY 0.16488 -0.52067 0.26717 0.47268 0.07762 + 7 5PZ -0.40293 -0.15310 -0.39010 -0.01456 0.00194 + 8 6PX -0.61232 0.12249 -0.73820 1.04056 -0.19009 + 9 6PY -0.19880 2.20108 -2.04645 -0.48066 0.01502 + 10 6PZ 0.64789 0.58601 1.10226 0.16423 -0.25937 + 11 7PX 0.18174 0.19298 -0.36514 -0.31095 -0.05486 + 12 7PY 0.04007 0.70367 -0.36570 -0.22335 -0.17652 + 13 7PZ 0.11036 0.27171 -0.37767 0.02312 0.11675 + 14 8D 0 0.00371 0.00175 0.00336 0.00907 0.03643 + 15 8D+1 -0.02678 0.02665 -0.00067 -0.01496 0.03625 + 16 8D-1 -0.01198 0.01936 0.02757 -0.01815 0.01910 + 17 8D+2 -0.01740 0.02628 0.00045 0.00639 0.01223 + 18 8D-2 -0.03169 0.01625 0.00053 0.00360 -0.02068 + 19 9D 0 -0.00020 0.36622 -0.34123 -0.18032 -0.36327 + 20 9D+1 0.46193 -0.24794 0.04408 0.36917 -0.44635 + 21 9D-1 0.07768 -0.42109 -1.07029 0.08688 -0.02846 + 22 9D+2 0.04753 0.05106 -0.47508 -0.19437 0.01528 + 23 9D-2 0.92079 -0.04961 -0.01575 -0.53037 0.41473 + 24 2 O 1S -0.01233 -0.02905 0.02795 -0.00824 0.00371 + 25 2S 0.19877 0.13012 -0.06132 0.34542 -0.19280 + 26 3S -0.28816 0.02280 -0.37188 -0.96236 0.31031 + 27 4S 0.89217 1.24191 0.65519 0.10641 0.34709 + 28 5PX -0.17099 0.07824 0.30861 0.31343 -0.04246 + 29 5PY -0.16488 -0.52067 0.26717 -0.47268 -0.07762 + 30 5PZ -0.40293 0.15310 0.39010 -0.01456 0.00194 + 31 6PX 0.61232 0.12249 -0.73820 -1.04056 0.19009 + 32 6PY 0.19880 2.20108 -2.04645 0.48066 -0.01502 + 33 6PZ 0.64789 -0.58601 -1.10226 0.16423 -0.25937 + 34 7PX -0.18174 0.19298 -0.36514 0.31095 0.05486 + 35 7PY -0.04007 0.70367 -0.36570 0.22335 0.17652 + 36 7PZ 0.11036 -0.27171 0.37767 0.02312 0.11675 + 37 8D 0 0.00371 -0.00175 -0.00336 0.00907 0.03643 + 38 8D+1 0.02678 0.02665 -0.00067 0.01496 -0.03625 + 39 8D-1 0.01198 0.01936 0.02757 0.01815 -0.01910 + 40 8D+2 -0.01740 -0.02628 -0.00045 0.00639 0.01223 + 41 8D-2 -0.03169 -0.01625 -0.00053 0.00360 -0.02068 + 42 9D 0 -0.00020 -0.36622 0.34123 -0.18032 -0.36327 + 43 9D+1 -0.46193 -0.24794 0.04408 -0.36917 0.44635 + 44 9D-1 -0.07768 -0.42109 -1.07029 -0.08688 0.02846 + 45 9D+2 0.04753 -0.05106 0.47508 -0.19437 0.01528 + 46 9D-2 0.92079 0.04961 0.01575 -0.53037 0.41473 + 47 3 H 1S -0.35373 0.37101 -0.09360 -0.50243 0.31840 + 48 2S -0.65497 -2.13833 2.70259 0.54316 -0.67429 + 49 3S -0.15693 -0.16094 0.28206 -0.05784 -0.01743 + 50 4PX -0.13336 0.16920 -0.05095 0.05825 -0.38671 + 51 4PY -0.02001 0.01540 -0.01291 -0.21668 -0.38778 + 52 4PZ -0.04158 0.14929 0.02801 -0.01264 0.76016 + 53 5PX 0.18161 0.92422 -0.80177 -0.30047 0.20813 + 54 5PY 0.05182 0.08071 -0.15052 0.25299 0.26945 + 55 5PZ -0.16240 0.38725 -0.71573 -0.24435 0.06599 + 56 4 H 1S -0.35373 -0.37101 0.09360 -0.50243 0.31840 + 57 2S -0.65497 2.13833 -2.70259 0.54316 -0.67429 + 58 3S -0.15693 0.16094 -0.28206 -0.05784 -0.01743 + 59 4PX 0.13336 0.16920 -0.05095 -0.05825 0.38671 + 60 4PY 0.02001 0.01540 -0.01291 0.21668 0.38778 + 61 4PZ -0.04158 -0.14929 -0.02801 -0.01264 0.76016 + 62 5PX -0.18161 0.92422 -0.80177 0.30047 -0.20813 + 63 5PY -0.05182 0.08071 -0.15052 -0.25299 -0.26945 + 64 5PZ -0.16240 -0.38725 0.71573 -0.24435 0.06599 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 2.07621 2.12956 2.19645 2.29050 2.40375 + 1 1 O 1S -0.00305 -0.01673 0.03086 0.02503 -0.01034 + 2 2S 0.04333 0.58094 -0.17694 0.08470 0.64860 + 3 3S -0.07918 -0.63299 -0.62359 -1.26897 -0.92343 + 4 4S -0.35236 -0.44359 1.47629 0.80164 -0.89779 + 5 5PX 0.01508 -0.18332 -0.26080 -0.35948 -0.10839 + 6 5PY -0.00929 -0.25852 -0.12955 -0.17099 -0.48645 + 7 5PZ 0.03047 -0.01006 -0.17530 -0.31758 -0.02224 + 8 6PX -0.00780 1.32866 1.24155 0.93751 -0.58913 + 9 6PY -0.36255 0.07277 3.01406 2.32549 0.60356 + 10 6PZ -0.42677 -0.04809 0.35091 1.37577 -0.16128 + 11 7PX -0.16881 -0.07031 0.33830 0.29579 -0.32825 + 12 7PY 0.01694 0.16098 0.10544 0.24552 -0.07078 + 13 7PZ 0.16590 -0.06165 0.24800 0.20094 -0.19021 + 14 8D 0 0.04238 -0.00140 0.01354 -0.00894 0.05148 + 15 8D+1 0.01644 -0.03034 -0.03534 -0.04048 0.04241 + 16 8D-1 0.01132 -0.00146 -0.02761 0.02380 0.02121 + 17 8D+2 -0.03041 -0.05504 -0.03219 -0.04688 0.10089 + 18 8D-2 -0.01093 0.03254 -0.02975 -0.05005 -0.05208 + 19 9D 0 -0.54416 -0.06656 0.18870 0.51654 0.18530 + 20 9D+1 -0.12677 0.31407 0.14589 0.50921 0.01227 + 21 9D-1 -0.08423 -0.14337 0.53187 -0.63228 0.19543 + 22 9D+2 0.26296 0.57861 1.03038 1.12798 0.07534 + 23 9D-2 -0.07253 -0.96285 0.55383 -0.04089 0.57091 + 24 2 O 1S 0.00305 -0.01673 -0.03086 -0.02503 -0.01034 + 25 2S -0.04333 0.58094 0.17694 -0.08470 0.64860 + 26 3S 0.07918 -0.63299 0.62359 1.26897 -0.92343 + 27 4S 0.35236 -0.44359 -1.47629 -0.80164 -0.89779 + 28 5PX 0.01508 0.18332 -0.26080 -0.35948 0.10839 + 29 5PY -0.00929 0.25852 -0.12955 -0.17099 0.48645 + 30 5PZ -0.03047 -0.01006 0.17530 0.31758 -0.02224 + 31 6PX -0.00780 -1.32866 1.24155 0.93751 0.58913 + 32 6PY -0.36255 -0.07277 3.01406 2.32549 -0.60356 + 33 6PZ 0.42677 -0.04809 -0.35091 -1.37577 -0.16128 + 34 7PX -0.16881 0.07031 0.33830 0.29579 0.32825 + 35 7PY 0.01694 -0.16098 0.10544 0.24552 0.07078 + 36 7PZ -0.16590 -0.06165 -0.24800 -0.20094 -0.19021 + 37 8D 0 -0.04238 -0.00140 -0.01354 0.00894 0.05148 + 38 8D+1 0.01644 0.03034 -0.03534 -0.04048 -0.04241 + 39 8D-1 0.01132 0.00146 -0.02761 0.02380 -0.02121 + 40 8D+2 0.03041 -0.05504 0.03219 0.04688 0.10089 + 41 8D-2 0.01093 0.03254 0.02975 0.05005 -0.05208 + 42 9D 0 0.54416 -0.06656 -0.18870 -0.51654 0.18530 + 43 9D+1 -0.12677 -0.31407 0.14589 0.50921 -0.01227 + 44 9D-1 -0.08423 0.14337 0.53187 -0.63228 -0.19543 + 45 9D+2 -0.26296 0.57861 -1.03038 -1.12798 0.07534 + 46 9D-2 0.07253 -0.96285 -0.55383 0.04089 0.57091 + 47 3 H 1S 0.02781 -0.73709 -0.82013 -0.97532 0.11199 + 48 2S 0.63549 1.02948 -2.97641 -1.79810 1.33975 + 49 3S 0.10017 0.00993 -0.32407 -0.29260 0.07468 + 50 4PX -0.60352 -0.34010 -0.15837 -0.20704 -0.10833 + 51 4PY 0.31248 0.63485 -0.83596 0.49842 -0.69359 + 52 4PZ 0.71577 0.29634 0.26743 -0.37387 -0.23543 + 53 5PX -0.07876 -0.34952 1.10313 0.58799 -0.26761 + 54 5PY -0.17775 -0.31038 0.31923 -0.01629 -0.09005 + 55 5PZ -0.28436 -0.25658 0.66081 0.44113 -0.15107 + 56 4 H 1S -0.02781 -0.73709 0.82013 0.97532 0.11199 + 57 2S -0.63549 1.02948 2.97641 1.79810 1.33975 + 58 3S -0.10017 0.00993 0.32407 0.29260 0.07468 + 59 4PX -0.60352 0.34010 -0.15837 -0.20704 0.10833 + 60 4PY 0.31248 -0.63485 -0.83596 0.49842 0.69359 + 61 4PZ -0.71577 0.29634 -0.26743 0.37387 -0.23543 + 62 5PX -0.07876 0.34952 1.10313 0.58799 0.26761 + 63 5PY -0.17775 0.31038 0.31923 -0.01629 0.09005 + 64 5PZ 0.28436 -0.25658 -0.66081 -0.44113 -0.15107 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 2.54850 2.71155 2.85693 3.38471 3.52975 + 1 1 O 1S 0.00500 0.02289 0.05977 -0.01425 -0.00374 + 2 2S -0.96160 -0.24649 0.69651 -0.14472 -0.05085 + 3 3S 1.43918 -0.05379 -3.46560 -0.12214 0.20698 + 4 4S 0.71506 -1.74472 -2.23061 0.41877 0.36844 + 5 5PX -0.45757 -0.21830 -0.06618 0.05029 -0.00108 + 6 5PY -0.10899 0.02120 0.24753 0.14788 0.02909 + 7 5PZ -0.26416 -0.17431 -0.03144 0.03231 -0.03650 + 8 6PX 0.77608 -1.35156 -1.59132 0.22075 0.15404 + 9 6PY 0.13215 -2.09567 -0.80690 -0.16316 -0.09077 + 10 6PZ 0.28078 -0.89516 -1.18125 0.06702 0.07748 + 11 7PX 0.06772 -0.49934 -0.69712 0.21349 -0.02850 + 12 7PY 0.13285 -0.12718 -0.19100 -0.10722 -0.25597 + 13 7PZ 0.02928 -0.40476 -0.37489 0.06106 0.13322 + 14 8D 0 0.00418 -0.03007 -0.02150 0.45711 0.00732 + 15 8D+1 0.00375 0.16792 0.19128 -0.21672 -0.22993 + 16 8D-1 -0.00289 0.01865 0.09833 -0.08022 0.81535 + 17 8D+2 0.02249 0.09355 0.13980 0.66057 0.00585 + 18 8D-2 0.01991 0.12064 0.06385 0.02977 -0.06264 + 19 9D 0 0.00785 -0.23060 -0.14588 -0.40998 0.01079 + 20 9D+1 0.14086 -0.66124 -0.97792 0.17113 0.20144 + 21 9D-1 0.02623 -0.09935 -0.36525 0.01374 -0.48426 + 22 9D+2 0.11646 -1.06735 -0.81685 -0.58343 0.05958 + 23 9D-2 -0.29480 -0.30009 -0.44660 -0.16024 -0.01888 + 24 2 O 1S 0.00500 -0.02289 0.05977 -0.01425 -0.00374 + 25 2S -0.96160 0.24649 0.69651 -0.14472 -0.05085 + 26 3S 1.43918 0.05379 -3.46560 -0.12214 0.20698 + 27 4S 0.71506 1.74472 -2.23061 0.41877 0.36844 + 28 5PX 0.45757 -0.21830 0.06618 -0.05029 0.00108 + 29 5PY 0.10899 0.02120 -0.24753 -0.14788 -0.02909 + 30 5PZ -0.26416 0.17431 -0.03144 0.03231 -0.03650 + 31 6PX -0.77608 -1.35156 1.59132 -0.22075 -0.15404 + 32 6PY -0.13215 -2.09567 0.80690 0.16316 0.09077 + 33 6PZ 0.28078 0.89516 -1.18125 0.06702 0.07748 + 34 7PX -0.06772 -0.49934 0.69712 -0.21349 0.02850 + 35 7PY -0.13285 -0.12718 0.19100 0.10722 0.25597 + 36 7PZ 0.02928 0.40476 -0.37489 0.06106 0.13322 + 37 8D 0 0.00418 0.03007 -0.02150 0.45711 0.00732 + 38 8D+1 -0.00375 0.16792 -0.19128 0.21672 0.22993 + 39 8D-1 0.00289 0.01865 -0.09833 0.08022 -0.81535 + 40 8D+2 0.02249 -0.09355 0.13980 0.66057 0.00585 + 41 8D-2 0.01991 -0.12064 0.06385 0.02977 -0.06264 + 42 9D 0 0.00785 0.23060 -0.14588 -0.40998 0.01079 + 43 9D+1 -0.14086 -0.66124 0.97792 -0.17113 -0.20144 + 44 9D-1 -0.02623 -0.09935 0.36525 -0.01374 0.48426 + 45 9D+2 0.11646 1.06735 -0.81685 -0.58343 0.05958 + 46 9D-2 -0.29480 0.30009 -0.44660 -0.16024 -0.01888 + 47 3 H 1S -0.21734 1.66691 2.01411 -0.10321 -0.12587 + 48 2S -1.06748 2.75099 3.47146 -0.38933 -0.52976 + 49 3S -0.15492 0.22650 0.22081 -0.03178 -0.02296 + 50 4PX -0.59243 -0.80586 -0.65662 0.11886 0.04923 + 51 4PY -0.03200 -0.18612 0.21950 0.23552 0.01537 + 52 4PZ -0.37139 -0.54967 -0.37075 0.09944 0.00962 + 53 5PX 0.62959 -0.49538 -0.83495 0.02393 0.06068 + 54 5PY 0.05838 -0.02729 -0.09495 -0.12657 0.32394 + 55 5PZ 0.46564 -0.37652 -0.54036 0.01249 -0.01430 + 56 4 H 1S -0.21734 -1.66691 2.01411 -0.10321 -0.12587 + 57 2S -1.06748 -2.75099 3.47146 -0.38933 -0.52976 + 58 3S -0.15492 -0.22650 0.22081 -0.03178 -0.02296 + 59 4PX 0.59243 -0.80586 0.65662 -0.11886 -0.04923 + 60 4PY 0.03200 -0.18612 -0.21950 -0.23552 -0.01537 + 61 4PZ -0.37139 0.54967 -0.37075 0.09944 0.00962 + 62 5PX -0.62959 -0.49538 0.83495 -0.02393 -0.06068 + 63 5PY -0.05838 -0.02729 0.09495 0.12657 -0.32394 + 64 5PZ 0.46564 0.37652 -0.54036 0.01249 -0.01430 + 56 57 58 59 60 + V V V V V + Eigenvalues -- 3.54633 3.64119 3.66413 3.66944 3.78370 + 1 1 O 1S -0.09219 -0.08663 0.00276 0.01432 -0.02087 + 2 2S -1.35577 -1.26095 0.00393 0.23169 -0.27212 + 3 3S 4.58653 4.29477 -0.10093 -0.77475 1.00092 + 4 4S 2.35748 2.34664 -0.01135 -0.58768 0.91653 + 5 5PX 0.05097 -0.01543 -0.02307 0.01294 0.00490 + 6 5PY 0.11164 0.12538 0.01673 -0.02454 0.00688 + 7 5PZ 0.00383 -0.00420 0.00580 0.02515 0.02556 + 8 6PX -0.12203 -0.06358 0.02711 0.10176 0.11899 + 9 6PY -4.07735 -3.90240 -0.06721 0.82980 -0.54800 + 10 6PZ 0.04221 0.11093 -0.11309 -0.08993 -0.21287 + 11 7PX -0.10871 0.06592 0.12433 0.05925 0.03579 + 12 7PY -0.60993 -0.73190 -0.07120 0.22716 -0.12021 + 13 7PZ 0.09136 -0.09510 -0.11606 -0.18372 -0.02062 + 14 8D 0 0.02215 0.47989 0.69850 0.52417 -0.17277 + 15 8D+1 0.02683 -0.34325 0.22718 0.51427 0.07433 + 16 8D-1 0.04206 -0.04501 0.07691 -0.12081 -0.82625 + 17 8D+2 0.15511 -0.02512 -0.40786 -0.38134 0.09203 + 18 8D-2 -0.65841 0.38372 0.10498 -0.13830 0.04384 + 19 9D 0 -0.78594 -0.98994 -0.38706 -0.20821 -0.01270 + 20 9D+1 -0.00542 0.25695 -0.19677 -0.26454 0.00323 + 21 9D-1 -0.13346 -0.18160 -0.07881 0.16300 0.68524 + 22 9D+2 -1.43975 -1.13355 0.19981 0.48917 -0.23516 + 23 9D-2 0.34492 -0.35530 -0.12569 0.14898 -0.03120 + 24 2 O 1S 0.09219 0.08663 0.00276 -0.01432 0.02087 + 25 2S 1.35577 1.26095 0.00393 -0.23169 0.27212 + 26 3S -4.58653 -4.29477 -0.10093 0.77475 -1.00092 + 27 4S -2.35748 -2.34664 -0.01135 0.58768 -0.91653 + 28 5PX 0.05097 -0.01543 0.02307 0.01294 0.00490 + 29 5PY 0.11164 0.12538 -0.01673 -0.02454 0.00688 + 30 5PZ -0.00383 0.00420 0.00580 -0.02515 -0.02556 + 31 6PX -0.12203 -0.06358 -0.02711 0.10176 0.11899 + 32 6PY -4.07735 -3.90240 0.06721 0.82980 -0.54800 + 33 6PZ -0.04221 -0.11093 -0.11309 0.08993 0.21287 + 34 7PX -0.10871 0.06592 -0.12433 0.05925 0.03579 + 35 7PY -0.60993 -0.73190 0.07120 0.22716 -0.12021 + 36 7PZ -0.09136 0.09510 -0.11606 0.18372 0.02062 + 37 8D 0 -0.02215 -0.47989 0.69850 -0.52417 0.17277 + 38 8D+1 0.02683 -0.34325 -0.22718 0.51427 0.07433 + 39 8D-1 0.04206 -0.04501 -0.07691 -0.12081 -0.82625 + 40 8D+2 -0.15511 0.02512 -0.40786 0.38134 -0.09203 + 41 8D-2 0.65841 -0.38372 0.10498 0.13830 -0.04384 + 42 9D 0 0.78594 0.98994 -0.38706 0.20821 0.01270 + 43 9D+1 -0.00542 0.25695 0.19677 -0.26454 0.00323 + 44 9D-1 -0.13346 -0.18160 0.07881 0.16300 0.68524 + 45 9D+2 1.43975 1.13355 0.19981 -0.48917 0.23516 + 46 9D-2 -0.34492 0.35530 -0.12569 -0.14898 0.03120 + 47 3 H 1S 0.00765 -0.07915 0.10895 -0.08513 -0.08553 + 48 2S 0.61031 0.35711 0.00901 -0.06429 -0.49248 + 49 3S 0.08624 0.03500 0.00859 -0.04126 -0.03522 + 50 4PX -0.00901 -0.02190 0.01160 0.10782 0.02057 + 51 4PY 0.20748 0.26316 0.02121 -0.07195 0.09689 + 52 4PZ -0.03399 -0.06354 -0.10831 -0.03941 0.07417 + 53 5PX -0.21572 -0.30677 -0.18441 -0.09762 0.21653 + 54 5PY -0.36724 0.09245 0.08070 -0.08898 -0.03317 + 55 5PZ -0.15794 -0.08092 0.25074 0.26499 0.03009 + 56 4 H 1S -0.00765 0.07915 0.10895 0.08513 0.08553 + 57 2S -0.61031 -0.35711 0.00901 0.06429 0.49248 + 58 3S -0.08624 -0.03500 0.00859 0.04126 0.03522 + 59 4PX -0.00901 -0.02190 -0.01160 0.10782 0.02057 + 60 4PY 0.20748 0.26316 -0.02121 -0.07195 0.09689 + 61 4PZ 0.03399 0.06354 -0.10831 0.03941 -0.07417 + 62 5PX -0.21572 -0.30677 0.18441 -0.09762 0.21653 + 63 5PY -0.36724 0.09245 -0.08070 -0.08898 -0.03317 + 64 5PZ 0.15794 0.08092 0.25074 -0.26499 -0.03009 + 61 62 63 64 + V V V V + Eigenvalues -- 3.79017 4.06885 4.12533 4.32546 + 1 1 O 1S 0.00566 -0.11517 -0.04272 -0.00429 + 2 2S 0.11131 -1.28391 -0.31615 0.09017 + 3 3S -0.31282 4.72229 1.89829 0.55389 + 4 4S -0.47970 1.19284 1.07560 1.63690 + 5 5PX -0.03870 0.11890 0.18351 0.11599 + 6 5PY -0.04058 0.07709 0.05089 0.01469 + 7 5PZ -0.00996 0.08911 0.09995 0.09568 + 8 6PX 0.17794 0.57144 1.18340 0.82780 + 9 6PY 0.02144 -2.86582 0.16504 0.97626 + 10 6PZ -0.05664 0.63453 0.66373 0.59794 + 11 7PX -0.06082 0.07707 0.17190 0.13682 + 12 7PY -0.10920 -0.16559 -0.08204 -0.27996 + 13 7PZ -0.03074 -0.05954 0.16803 0.09464 + 14 8D 0 -0.07662 -0.40462 -0.09935 0.22374 + 15 8D+1 -0.27960 0.45517 0.74826 0.42043 + 16 8D-1 -0.00459 0.19199 0.22672 0.08927 + 17 8D+2 -0.07538 -0.21497 0.34422 0.78895 + 18 8D-2 0.80690 0.34939 0.28679 0.18081 + 19 9D 0 0.07553 -0.36201 0.03465 0.03121 + 20 9D+1 0.17988 0.11685 -0.01462 0.10017 + 21 9D-1 0.01761 -0.31708 -0.05645 -0.02777 + 22 9D+2 0.06701 -0.66477 0.15170 0.07755 + 23 9D-2 -0.63409 -0.22756 -0.24389 0.02243 + 24 2 O 1S 0.00566 0.11517 -0.04272 0.00429 + 25 2S 0.11131 1.28391 -0.31615 -0.09017 + 26 3S -0.31282 -4.72229 1.89829 -0.55389 + 27 4S -0.47970 -1.19284 1.07560 -1.63690 + 28 5PX 0.03870 0.11890 -0.18351 0.11599 + 29 5PY 0.04058 0.07709 -0.05089 0.01469 + 30 5PZ -0.00996 -0.08911 0.09995 -0.09568 + 31 6PX -0.17794 0.57144 -1.18340 0.82780 + 32 6PY -0.02144 -2.86582 -0.16504 0.97626 + 33 6PZ -0.05664 -0.63453 0.66373 -0.59794 + 34 7PX 0.06082 0.07707 -0.17190 0.13682 + 35 7PY 0.10920 -0.16559 0.08204 -0.27996 + 36 7PZ -0.03074 0.05954 0.16803 -0.09464 + 37 8D 0 -0.07662 0.40462 -0.09935 -0.22374 + 38 8D+1 0.27960 0.45517 -0.74826 0.42043 + 39 8D-1 0.00459 0.19199 -0.22672 0.08927 + 40 8D+2 -0.07538 0.21497 0.34422 -0.78895 + 41 8D-2 0.80690 -0.34939 0.28679 -0.18081 + 42 9D 0 0.07553 0.36201 0.03465 -0.03121 + 43 9D+1 -0.17988 0.11685 0.01462 0.10017 + 44 9D-1 -0.01761 -0.31708 0.05645 -0.02777 + 45 9D+2 0.06701 0.66477 0.15170 -0.07755 + 46 9D-2 -0.63409 0.22756 -0.24389 -0.02243 + 47 3 H 1S 0.00618 -0.97419 -1.30666 -1.02982 + 48 2S 0.62734 -0.52235 -1.70844 -1.53241 + 49 3S 0.06910 -0.08020 -0.09821 -0.00754 + 50 4PX -0.07390 0.44901 0.67567 0.54527 + 51 4PY -0.14956 0.31899 0.19538 0.11655 + 52 4PZ -0.01979 0.27128 0.46470 0.36702 + 53 5PX -0.16211 0.10172 0.43125 0.46696 + 54 5PY 0.09252 0.19638 0.20649 0.09105 + 55 5PZ -0.19073 0.10830 0.25028 0.30528 + 56 4 H 1S 0.00618 0.97419 -1.30666 1.02982 + 57 2S 0.62734 0.52235 -1.70844 1.53241 + 58 3S 0.06910 0.08020 -0.09821 0.00754 + 59 4PX 0.07390 0.44901 -0.67567 0.54527 + 60 4PY 0.14956 0.31899 -0.19538 0.11655 + 61 4PZ -0.01979 -0.27128 0.46470 -0.36702 + 62 5PX 0.16211 0.10172 -0.43125 0.46696 + 63 5PY -0.09252 0.19638 -0.20649 0.09105 + 64 5PZ -0.19073 -0.10830 0.25028 -0.30528 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04450 + 2 2S -0.09060 0.23128 + 3 3S -0.12988 0.25953 0.31221 + 4 4S -0.02180 0.03900 0.04982 0.01113 + 5 5PX 0.01459 -0.03202 -0.09334 -0.02057 0.34439 + 6 5PY -0.01622 0.03993 0.06196 0.01594 -0.02426 + 7 5PZ 0.01103 -0.02544 -0.06848 -0.01455 -0.05870 + 8 6PX 0.01712 -0.04041 -0.07435 -0.01477 0.20195 + 9 6PY 0.00575 0.00363 0.01644 0.00754 -0.02616 + 10 6PZ 0.01115 -0.02787 -0.05209 -0.01091 -0.06831 + 11 7PX -0.00033 -0.00044 -0.00521 -0.00103 0.02928 + 12 7PY 0.00039 0.00058 0.00251 0.00074 -0.00524 + 13 7PZ -0.00020 -0.00044 -0.00421 -0.00184 -0.01098 + 14 8D 0 0.00040 -0.00043 0.00014 0.00022 -0.00384 + 15 8D+1 -0.00057 0.00119 -0.00103 -0.00044 0.00680 + 16 8D-1 -0.00042 0.00096 0.00117 -0.00030 0.00114 + 17 8D+2 0.00013 0.00051 -0.00011 0.00010 0.00774 + 18 8D-2 -0.00062 0.00143 0.00181 0.00011 -0.00221 + 19 9D 0 0.00270 -0.00350 -0.00394 -0.00038 -0.00412 + 20 9D+1 0.00410 -0.00904 -0.00846 -0.00103 -0.00514 + 21 9D-1 0.00072 -0.00085 0.00016 -0.00014 -0.00085 + 22 9D+2 0.00708 -0.01146 -0.01099 -0.00106 -0.00228 + 23 9D-2 0.00024 0.00010 0.00162 0.00038 -0.00689 + 24 2 O 1S -0.00158 0.00295 0.01956 0.00249 0.00191 + 25 2S 0.00295 -0.00904 -0.03456 -0.00422 -0.00324 + 26 3S 0.01956 -0.03456 -0.06161 -0.00901 -0.01916 + 27 4S 0.00249 -0.00422 -0.00901 -0.00121 -0.01766 + 28 5PX -0.00191 0.00324 0.01916 0.01766 -0.02747 + 29 5PY -0.01304 0.02153 0.01587 -0.00399 0.00714 + 30 5PZ -0.00188 0.00322 0.01599 0.03425 0.00145 + 31 6PX 0.00014 0.00054 0.00979 0.01350 -0.02117 + 32 6PY 0.00937 -0.01480 -0.02450 -0.00697 0.00906 + 33 6PZ -0.00432 0.00821 0.02081 0.02451 -0.00051 + 34 7PX 0.00073 -0.00080 0.00267 0.00214 -0.00834 + 35 7PY 0.00248 -0.00481 -0.00789 -0.00152 0.00678 + 36 7PZ -0.00197 0.00352 0.00624 0.00430 0.00049 + 37 8D 0 0.00107 -0.00216 -0.00171 0.00044 -0.00036 + 38 8D+1 -0.00008 0.00020 0.00054 -0.00035 -0.00096 + 39 8D-1 0.00005 -0.00022 -0.00080 0.00003 -0.00118 + 40 8D+2 0.00210 -0.00423 -0.00458 -0.00047 0.00109 + 41 8D-2 0.00050 -0.00099 -0.00195 -0.00014 0.00582 + 42 9D 0 -0.00152 0.00190 0.00321 0.00138 -0.00063 + 43 9D+1 0.00011 -0.00041 -0.00214 -0.00028 0.00290 + 44 9D-1 -0.00017 0.00050 -0.00047 0.00012 0.00032 + 45 9D+2 -0.00333 0.00466 0.00677 0.00064 -0.00067 + 46 9D-2 -0.00017 0.00046 0.00033 0.00028 0.00443 + 47 3 H 1S -0.02915 0.06131 0.01556 -0.00395 0.18576 + 48 2S 0.01261 -0.02008 -0.02648 -0.00764 0.01978 + 49 3S 0.00083 -0.00111 -0.00120 -0.00063 -0.00142 + 50 4PX 0.00621 -0.01240 -0.00845 -0.00067 -0.01339 + 51 4PY 0.00007 -0.00034 0.00144 0.00048 -0.00606 + 52 4PZ 0.00415 -0.00833 -0.00573 -0.00049 -0.02039 + 53 5PX -0.00193 0.00174 -0.00031 0.00005 0.00931 + 54 5PY -0.00150 0.00200 0.00009 -0.00009 0.00513 + 55 5PZ -0.00121 0.00090 -0.00063 -0.00019 0.00202 + 56 4 H 1S 0.00490 -0.00955 -0.02406 0.00233 0.02957 + 57 2S 0.01026 -0.01575 -0.01506 -0.00142 0.02753 + 58 3S 0.00059 -0.00106 -0.00137 -0.00012 0.00535 + 59 4PX 0.00068 -0.00136 -0.00295 0.00099 0.00177 + 60 4PY -0.00017 0.00001 -0.00028 -0.00001 -0.00028 + 61 4PZ -0.00069 0.00128 0.00336 0.00117 -0.00202 + 62 5PX 0.00310 -0.00467 -0.00413 -0.00016 0.00160 + 63 5PY 0.00171 -0.00290 -0.00222 -0.00034 -0.00002 + 64 5PZ -0.00231 0.00369 0.00447 0.00110 -0.00317 + 6 7 8 9 10 + 6 5PY 0.19677 + 7 5PZ -0.01247 0.39486 + 8 6PX -0.02789 -0.06948 0.12504 + 9 6PY 0.12254 -0.01994 -0.02022 0.08306 + 10 6PZ -0.01438 0.25756 -0.06058 -0.01384 0.17219 + 11 7PX -0.00200 -0.00942 0.01753 -0.00204 -0.00888 + 12 7PY 0.01222 -0.00446 -0.00338 0.00885 -0.00249 + 13 7PZ -0.00275 0.03989 -0.01001 -0.00265 0.02678 + 14 8D 0 0.00574 0.00523 -0.00296 0.00345 0.00349 + 15 8D+1 0.00022 0.00782 0.00286 -0.00067 0.00421 + 16 8D-1 0.00220 -0.00283 0.00067 0.00139 -0.00184 + 17 8D+2 0.01024 0.00120 0.00353 0.00567 -0.00043 + 18 8D-2 0.00276 0.00124 -0.00157 0.00158 0.00084 + 19 9D 0 0.00519 0.00793 -0.00306 0.00381 0.00550 + 20 9D+1 -0.00136 -0.00185 -0.00173 0.00042 -0.00009 + 21 9D-1 0.00452 -0.00510 -0.00018 0.00319 -0.00310 + 22 9D+2 0.00650 -0.00789 0.00028 0.00645 -0.00425 + 23 9D-2 0.00616 -0.00096 -0.00403 0.00441 -0.00010 + 24 2 O 1S 0.01304 -0.00188 -0.00014 -0.00937 -0.00432 + 25 2S -0.02153 0.00322 -0.00054 0.01480 0.00821 + 26 3S -0.01587 0.01599 -0.00979 0.02450 0.02081 + 27 4S 0.00399 0.03425 -0.01350 0.00697 0.02451 + 28 5PX 0.00714 -0.00145 -0.02117 0.00906 0.00051 + 29 5PY -0.18054 -0.00175 0.01316 -0.12430 0.00156 + 30 5PZ 0.00175 -0.03578 0.00591 0.00173 -0.03393 + 31 6PX 0.01316 -0.00591 -0.01483 0.01460 -0.00316 + 32 6PY -0.12430 -0.00173 0.01460 -0.07961 0.00217 + 33 6PZ -0.00156 -0.03393 0.00316 -0.00217 -0.02911 + 34 7PX 0.00127 -0.00593 -0.00444 0.00160 -0.00314 + 35 7PY -0.01335 0.00500 0.00464 -0.00871 0.00306 + 36 7PZ -0.00101 -0.01424 0.00153 -0.00023 -0.01027 + 37 8D 0 0.00530 -0.00018 -0.00031 0.00366 -0.00027 + 38 8D+1 -0.00028 0.00127 -0.00083 -0.00043 0.00108 + 39 8D-1 -0.00210 0.00656 -0.00117 -0.00167 0.00424 + 40 8D+2 0.00932 0.00001 0.00061 0.00652 -0.00017 + 41 8D-2 0.00193 -0.00127 0.00331 0.00132 -0.00138 + 42 9D 0 0.00661 -0.00066 -0.00087 0.00375 -0.00094 + 43 9D+1 -0.00087 -0.00028 0.00183 0.00048 -0.00031 + 44 9D-1 -0.00459 0.00476 -0.00003 -0.00311 0.00296 + 45 9D+2 0.01028 0.00152 -0.00170 0.00467 0.00045 + 46 9D-2 0.00585 -0.00090 0.00203 0.00357 -0.00118 + 47 3 H 1S 0.02956 0.12741 0.08261 -0.00267 0.05807 + 48 2S 0.01079 0.01674 0.01080 0.00533 0.01015 + 49 3S 0.00041 0.00140 -0.00079 0.00024 0.00117 + 50 4PX -0.00483 -0.02040 -0.00385 -0.00015 -0.01073 + 51 4PY 0.00338 -0.00376 -0.00314 0.00267 -0.00187 + 52 4PZ -0.00330 0.00309 -0.01063 -0.00032 0.00456 + 53 5PX -0.00391 -0.00135 0.00536 -0.00250 -0.00176 + 54 5PY -0.00506 0.00410 0.00255 -0.00354 0.00212 + 55 5PZ -0.00233 0.00637 0.00047 -0.00154 0.00393 + 56 4 H 1S 0.02069 -0.02522 0.02277 0.02296 -0.02135 + 57 2S 0.01275 -0.03704 0.02025 0.00796 -0.02634 + 58 3S 0.00030 -0.00437 0.00348 0.00012 -0.00328 + 59 4PX 0.00231 -0.00311 0.00168 0.00338 -0.00247 + 60 4PY -0.00315 -0.00043 0.00020 -0.00193 -0.00024 + 61 4PZ -0.00149 0.00008 -0.00149 -0.00206 0.00001 + 62 5PX 0.00290 -0.00372 0.00140 0.00223 -0.00238 + 63 5PY 0.00461 -0.00206 0.00009 0.00310 -0.00119 + 64 5PZ -0.00130 -0.00085 -0.00188 -0.00088 -0.00055 + 11 12 13 14 15 + 11 7PX 0.00280 + 12 7PY -0.00058 0.00120 + 13 7PZ -0.00150 -0.00028 0.00446 + 14 8D 0 -0.00041 0.00031 0.00048 0.00028 + 15 8D+1 0.00049 -0.00019 0.00069 0.00005 0.00038 + 16 8D-1 0.00004 0.00024 -0.00013 0.00001 -0.00001 + 17 8D+2 0.00061 0.00042 -0.00015 0.00029 0.00027 + 18 8D-2 -0.00009 0.00006 0.00015 0.00011 0.00001 + 19 9D 0 -0.00046 0.00038 0.00078 0.00030 0.00007 + 20 9D+1 -0.00054 0.00016 -0.00017 0.00004 -0.00028 + 21 9D-1 -0.00013 0.00044 -0.00041 0.00009 -0.00013 + 22 9D+2 -0.00016 0.00077 -0.00089 0.00016 -0.00035 + 23 9D-2 -0.00048 0.00043 -0.00003 0.00022 -0.00017 + 24 2 O 1S -0.00073 -0.00248 -0.00197 0.00107 0.00008 + 25 2S 0.00080 0.00481 0.00352 -0.00216 -0.00020 + 26 3S -0.00267 0.00789 0.00624 -0.00171 -0.00054 + 27 4S -0.00214 0.00152 0.00430 0.00044 0.00035 + 28 5PX -0.00834 0.00678 -0.00049 0.00036 -0.00096 + 29 5PY 0.00127 -0.01335 0.00101 -0.00530 -0.00028 + 30 5PZ 0.00593 -0.00500 -0.01424 -0.00018 -0.00127 + 31 6PX -0.00444 0.00464 -0.00153 0.00031 -0.00083 + 32 6PY 0.00160 -0.00871 0.00023 -0.00366 -0.00043 + 33 6PZ 0.00314 -0.00306 -0.01027 -0.00027 -0.00108 + 34 7PX -0.00110 0.00066 -0.00067 0.00005 -0.00039 + 35 7PY 0.00066 -0.00112 0.00034 -0.00035 0.00019 + 36 7PZ 0.00067 -0.00034 -0.00240 -0.00023 -0.00035 + 37 8D 0 -0.00005 0.00035 -0.00023 0.00018 -0.00003 + 38 8D+1 -0.00039 0.00019 0.00035 0.00003 0.00001 + 39 8D-1 -0.00015 -0.00025 0.00059 0.00004 0.00012 + 40 8D+2 0.00024 0.00048 -0.00019 0.00029 0.00002 + 41 8D-2 0.00047 0.00013 -0.00025 0.00000 0.00011 + 42 9D 0 -0.00002 0.00029 -0.00035 0.00021 0.00000 + 43 9D+1 0.00047 0.00000 -0.00003 -0.00012 0.00006 + 44 9D-1 0.00011 -0.00044 0.00038 -0.00009 0.00011 + 45 9D+2 -0.00034 0.00050 0.00020 0.00038 0.00012 + 46 9D-2 0.00021 0.00047 -0.00017 0.00013 0.00011 + 47 3 H 1S 0.01473 -0.00311 0.01032 0.00071 0.00856 + 48 2S 0.00106 0.00016 0.00182 0.00062 0.00079 + 49 3S -0.00011 -0.00002 0.00024 0.00005 0.00000 + 50 4PX -0.00099 0.00028 -0.00190 -0.00022 -0.00099 + 51 4PY -0.00046 0.00033 -0.00032 0.00010 -0.00023 + 52 4PZ -0.00181 0.00015 0.00057 0.00015 -0.00054 + 53 5PX 0.00088 -0.00029 -0.00026 -0.00025 0.00020 + 54 5PY 0.00047 -0.00043 0.00036 -0.00017 0.00023 + 55 5PZ 0.00007 -0.00012 0.00068 -0.00003 0.00020 + 56 4 H 1S 0.00947 -0.00252 -0.00629 -0.00041 0.00007 + 57 2S 0.00299 0.00008 -0.00495 -0.00006 -0.00033 + 58 3S 0.00046 0.00000 -0.00056 -0.00007 0.00002 + 59 4PX 0.00094 -0.00009 -0.00081 -0.00007 -0.00005 + 60 4PY 0.00018 -0.00035 -0.00011 -0.00010 -0.00003 + 61 4PZ -0.00063 0.00005 -0.00007 0.00004 -0.00006 + 62 5PX -0.00007 0.00037 -0.00050 0.00008 -0.00010 + 63 5PY -0.00022 0.00046 -0.00017 0.00015 -0.00006 + 64 5PZ -0.00005 -0.00019 -0.00015 -0.00006 -0.00007 + 16 17 18 19 20 + 16 8D-1 0.00017 + 17 8D+2 0.00012 0.00084 + 18 8D-2 0.00004 0.00012 0.00016 + 19 9D 0 -0.00001 0.00023 0.00009 0.00043 + 20 9D+1 -0.00004 -0.00021 -0.00008 0.00014 0.00053 + 21 9D-1 0.00017 0.00019 0.00004 0.00006 0.00011 + 22 9D+2 0.00008 0.00020 0.00002 0.00035 0.00061 + 23 9D-2 0.00007 0.00014 0.00020 0.00024 0.00010 + 24 2 O 1S -0.00005 0.00210 0.00050 -0.00152 -0.00011 + 25 2S 0.00022 -0.00423 -0.00099 0.00190 0.00041 + 26 3S 0.00080 -0.00458 -0.00195 0.00321 0.00214 + 27 4S -0.00003 -0.00047 -0.00014 0.00138 0.00028 + 28 5PX -0.00118 -0.00109 -0.00582 0.00063 0.00290 + 29 5PY -0.00210 -0.00932 -0.00193 -0.00661 -0.00087 + 30 5PZ -0.00656 0.00001 -0.00127 -0.00066 0.00028 + 31 6PX -0.00117 -0.00061 -0.00331 0.00087 0.00183 + 32 6PY -0.00167 -0.00652 -0.00132 -0.00375 0.00048 + 33 6PZ -0.00424 -0.00017 -0.00138 -0.00094 0.00031 + 34 7PX -0.00015 -0.00024 -0.00047 0.00002 0.00047 + 35 7PY -0.00025 -0.00048 -0.00013 -0.00029 0.00000 + 36 7PZ -0.00059 -0.00019 -0.00025 -0.00035 0.00003 + 37 8D 0 -0.00004 0.00029 0.00000 0.00021 0.00012 + 38 8D+1 0.00012 -0.00002 -0.00011 0.00000 0.00006 + 39 8D-1 -0.00013 -0.00008 -0.00002 0.00006 -0.00003 + 40 8D+2 0.00008 0.00056 0.00024 0.00038 0.00008 + 41 8D-2 0.00002 0.00024 -0.00006 0.00002 -0.00005 + 42 9D 0 -0.00006 0.00038 0.00002 0.00013 -0.00005 + 43 9D+1 -0.00003 -0.00008 0.00005 0.00005 -0.00009 + 44 9D-1 -0.00017 -0.00022 -0.00004 -0.00006 -0.00008 + 45 9D+2 0.00024 0.00070 0.00013 0.00014 -0.00018 + 46 9D-2 0.00010 0.00043 -0.00007 0.00012 -0.00006 + 47 3 H 1S 0.00046 0.00779 0.00038 0.00046 -0.00797 + 48 2S 0.00065 0.00158 0.00051 0.00070 0.00012 + 49 3S 0.00007 0.00002 0.00011 0.00006 0.00003 + 50 4PX -0.00001 -0.00079 -0.00012 -0.00016 0.00104 + 51 4PY 0.00004 -0.00001 0.00007 0.00009 0.00017 + 52 4PZ -0.00014 -0.00071 0.00002 0.00030 0.00076 + 53 5PX -0.00006 -0.00004 -0.00014 -0.00021 -0.00024 + 54 5PY -0.00010 -0.00015 -0.00008 -0.00013 -0.00023 + 55 5PZ -0.00005 -0.00007 -0.00008 0.00005 -0.00012 + 56 4 H 1S -0.00158 0.00109 0.00315 0.00091 -0.00156 + 57 2S 0.00019 0.00146 0.00020 -0.00039 0.00035 + 58 3S 0.00003 0.00014 -0.00007 -0.00011 -0.00001 + 59 4PX -0.00029 0.00000 0.00022 0.00017 -0.00009 + 60 4PY -0.00009 -0.00019 0.00006 -0.00010 -0.00003 + 61 4PZ -0.00009 -0.00005 -0.00036 -0.00014 0.00015 + 62 5PX 0.00003 0.00020 -0.00016 0.00008 0.00027 + 63 5PY 0.00013 0.00027 -0.00004 0.00014 0.00018 + 64 5PZ -0.00012 -0.00019 0.00004 -0.00009 -0.00011 + 21 22 23 24 25 + 21 9D-1 0.00026 + 22 9D+2 0.00036 0.00133 + 23 9D-2 0.00018 0.00040 0.00041 + 24 2 O 1S 0.00017 -0.00333 -0.00017 1.04450 + 25 2S -0.00050 0.00466 0.00046 -0.09060 0.23128 + 26 3S 0.00047 0.00677 0.00033 -0.12988 0.25953 + 27 4S -0.00012 0.00064 0.00028 -0.02180 0.03900 + 28 5PX 0.00032 0.00067 -0.00443 -0.01459 0.03202 + 29 5PY -0.00459 -0.01028 -0.00585 0.01622 -0.03993 + 30 5PZ -0.00476 0.00152 -0.00090 0.01103 -0.02544 + 31 6PX -0.00003 0.00170 -0.00203 -0.01712 0.04041 + 32 6PY -0.00311 -0.00467 -0.00357 -0.00575 -0.00363 + 33 6PZ -0.00296 0.00045 -0.00118 0.01115 -0.02787 + 34 7PX 0.00011 0.00034 -0.00021 0.00033 0.00044 + 35 7PY -0.00044 -0.00050 -0.00047 -0.00039 -0.00058 + 36 7PZ -0.00038 0.00020 -0.00017 -0.00020 -0.00044 + 37 8D 0 0.00009 0.00038 0.00013 0.00040 -0.00043 + 38 8D+1 0.00011 -0.00012 -0.00011 0.00057 -0.00119 + 39 8D-1 -0.00017 -0.00024 -0.00010 0.00042 -0.00096 + 40 8D+2 0.00022 0.00070 0.00043 0.00013 0.00051 + 41 8D-2 0.00004 0.00013 -0.00007 -0.00062 0.00143 + 42 9D 0 0.00006 0.00014 0.00012 0.00270 -0.00350 + 43 9D+1 -0.00008 0.00018 0.00006 -0.00410 0.00904 + 44 9D-1 -0.00026 -0.00031 -0.00016 -0.00072 0.00085 + 45 9D+2 0.00031 -0.00016 0.00018 0.00708 -0.01146 + 46 9D-2 0.00016 0.00018 -0.00001 0.00024 0.00010 + 47 3 H 1S -0.00222 -0.00824 -0.00364 0.00490 -0.00955 + 48 2S 0.00060 0.00061 0.00033 0.01026 -0.01575 + 49 3S 0.00005 0.00004 0.00012 0.00059 -0.00106 + 50 4PX 0.00032 0.00126 0.00031 -0.00068 0.00136 + 51 4PY 0.00015 0.00035 0.00026 0.00017 -0.00001 + 52 4PZ 0.00004 0.00058 0.00034 -0.00069 0.00128 + 53 5PX -0.00018 -0.00026 -0.00032 -0.00310 0.00467 + 54 5PY -0.00025 -0.00044 -0.00028 -0.00171 0.00290 + 55 5PZ -0.00015 -0.00027 -0.00018 -0.00231 0.00369 + 56 4 H 1S -0.00158 0.00407 0.00357 -0.02915 0.06131 + 57 2S 0.00064 0.00172 0.00033 0.01261 -0.02008 + 58 3S 0.00005 0.00009 -0.00010 0.00083 -0.00111 + 59 4PX -0.00024 0.00063 0.00035 -0.00621 0.01240 + 60 4PY -0.00014 -0.00009 0.00001 -0.00007 0.00034 + 61 4PZ -0.00001 -0.00035 -0.00039 0.00415 -0.00833 + 62 5PX 0.00017 0.00043 -0.00004 0.00193 -0.00174 + 63 5PY 0.00024 0.00036 0.00008 0.00150 -0.00200 + 64 5PZ -0.00014 -0.00017 0.00004 -0.00121 0.00090 + 26 27 28 29 30 + 26 3S 0.31221 + 27 4S 0.04982 0.01113 + 28 5PX 0.09334 0.02057 0.34439 + 29 5PY -0.06196 -0.01594 -0.02426 0.19677 + 30 5PZ -0.06848 -0.01455 0.05870 0.01247 0.39486 + 31 6PX 0.07435 0.01477 0.20195 -0.02789 0.06948 + 32 6PY -0.01644 -0.00754 -0.02616 0.12254 0.01994 + 33 6PZ -0.05209 -0.01091 0.06831 0.01438 0.25756 + 34 7PX 0.00521 0.00103 0.02928 -0.00200 0.00942 + 35 7PY -0.00251 -0.00074 -0.00524 0.01222 0.00446 + 36 7PZ -0.00421 -0.00184 0.01098 0.00275 0.03989 + 37 8D 0 0.00014 0.00022 0.00384 -0.00574 0.00523 + 38 8D+1 0.00103 0.00044 0.00680 0.00022 -0.00782 + 39 8D-1 -0.00117 0.00030 0.00114 0.00220 0.00283 + 40 8D+2 -0.00011 0.00010 -0.00774 -0.01024 0.00120 + 41 8D-2 0.00181 0.00011 0.00221 -0.00276 0.00124 + 42 9D 0 -0.00394 -0.00038 0.00412 -0.00519 0.00793 + 43 9D+1 0.00846 0.00103 -0.00514 -0.00136 0.00185 + 44 9D-1 -0.00016 0.00014 -0.00085 0.00452 0.00510 + 45 9D+2 -0.01099 -0.00106 0.00228 -0.00650 -0.00789 + 46 9D-2 0.00162 0.00038 0.00689 -0.00616 -0.00096 + 47 3 H 1S -0.02406 0.00233 -0.02957 -0.02069 -0.02522 + 48 2S -0.01506 -0.00142 -0.02753 -0.01275 -0.03704 + 49 3S -0.00137 -0.00012 -0.00535 -0.00030 -0.00437 + 50 4PX 0.00295 -0.00099 0.00177 0.00231 0.00311 + 51 4PY 0.00028 0.00001 -0.00028 -0.00315 0.00043 + 52 4PZ 0.00336 0.00117 0.00202 0.00149 0.00008 + 53 5PX 0.00413 0.00016 0.00160 0.00290 0.00372 + 54 5PY 0.00222 0.00034 -0.00002 0.00461 0.00206 + 55 5PZ 0.00447 0.00110 0.00317 0.00130 -0.00085 + 56 4 H 1S 0.01556 -0.00395 -0.18576 -0.02956 0.12741 + 57 2S -0.02648 -0.00764 -0.01978 -0.01079 0.01674 + 58 3S -0.00120 -0.00063 0.00142 -0.00041 0.00140 + 59 4PX 0.00845 0.00067 -0.01339 -0.00483 0.02040 + 60 4PY -0.00144 -0.00048 -0.00606 0.00338 0.00376 + 61 4PZ -0.00573 -0.00049 0.02039 0.00330 0.00309 + 62 5PX 0.00031 -0.00005 0.00931 -0.00391 0.00135 + 63 5PY -0.00009 0.00009 0.00513 -0.00506 -0.00410 + 64 5PZ -0.00063 -0.00019 -0.00202 0.00233 0.00637 + 31 32 33 34 35 + 31 6PX 0.12504 + 32 6PY -0.02022 0.08306 + 33 6PZ 0.06058 0.01384 0.17219 + 34 7PX 0.01753 -0.00204 0.00888 0.00280 + 35 7PY -0.00338 0.00885 0.00249 -0.00058 0.00120 + 36 7PZ 0.01001 0.00265 0.02678 0.00150 0.00028 + 37 8D 0 0.00296 -0.00345 0.00349 0.00041 -0.00031 + 38 8D+1 0.00286 -0.00067 -0.00421 0.00049 -0.00019 + 39 8D-1 0.00067 0.00139 0.00184 0.00004 0.00024 + 40 8D+2 -0.00353 -0.00567 -0.00043 -0.00061 -0.00042 + 41 8D-2 0.00157 -0.00158 0.00084 0.00009 -0.00006 + 42 9D 0 0.00306 -0.00381 0.00550 0.00046 -0.00038 + 43 9D+1 -0.00173 0.00042 0.00009 -0.00054 0.00016 + 44 9D-1 -0.00018 0.00319 0.00310 -0.00013 0.00044 + 45 9D+2 -0.00028 -0.00645 -0.00425 0.00016 -0.00077 + 46 9D-2 0.00403 -0.00441 -0.00010 0.00048 -0.00043 + 47 3 H 1S -0.02277 -0.02296 -0.02135 -0.00947 0.00252 + 48 2S -0.02025 -0.00796 -0.02634 -0.00299 -0.00008 + 49 3S -0.00348 -0.00012 -0.00328 -0.00046 0.00000 + 50 4PX 0.00168 0.00338 0.00247 0.00094 -0.00009 + 51 4PY 0.00020 -0.00193 0.00024 0.00018 -0.00035 + 52 4PZ 0.00149 0.00206 0.00001 0.00063 -0.00005 + 53 5PX 0.00140 0.00223 0.00238 -0.00007 0.00037 + 54 5PY 0.00009 0.00310 0.00119 -0.00022 0.00046 + 55 5PZ 0.00188 0.00088 -0.00055 0.00005 0.00019 + 56 4 H 1S -0.08261 0.00267 0.05807 -0.01473 0.00311 + 57 2S -0.01080 -0.00533 0.01015 -0.00106 -0.00016 + 58 3S 0.00079 -0.00024 0.00117 0.00011 0.00002 + 59 4PX -0.00385 -0.00015 0.01073 -0.00099 0.00028 + 60 4PY -0.00314 0.00267 0.00187 -0.00046 0.00033 + 61 4PZ 0.01063 0.00032 0.00456 0.00181 -0.00015 + 62 5PX 0.00536 -0.00250 0.00176 0.00088 -0.00029 + 63 5PY 0.00255 -0.00354 -0.00212 0.00047 -0.00043 + 64 5PZ -0.00047 0.00154 0.00393 -0.00007 0.00012 + 36 37 38 39 40 + 36 7PZ 0.00446 + 37 8D 0 0.00048 0.00028 + 38 8D+1 -0.00069 -0.00005 0.00038 + 39 8D-1 0.00013 -0.00001 -0.00001 0.00017 + 40 8D+2 -0.00015 0.00029 -0.00027 -0.00012 0.00084 + 41 8D-2 0.00015 0.00011 -0.00001 -0.00004 0.00012 + 42 9D 0 0.00078 0.00030 -0.00007 0.00001 0.00023 + 43 9D+1 0.00017 -0.00004 -0.00028 -0.00004 0.00021 + 44 9D-1 0.00041 -0.00009 -0.00013 0.00017 -0.00019 + 45 9D+2 -0.00089 0.00016 0.00035 -0.00008 0.00020 + 46 9D-2 -0.00003 0.00022 0.00017 -0.00007 0.00014 + 47 3 H 1S -0.00629 -0.00041 -0.00007 0.00158 0.00109 + 48 2S -0.00495 -0.00006 0.00033 -0.00019 0.00146 + 49 3S -0.00056 -0.00007 -0.00002 -0.00003 0.00014 + 50 4PX 0.00081 0.00007 -0.00005 -0.00029 0.00000 + 51 4PY 0.00011 0.00010 -0.00003 -0.00009 0.00019 + 52 4PZ -0.00007 0.00004 0.00006 0.00009 -0.00005 + 53 5PX 0.00050 -0.00008 -0.00010 0.00003 -0.00020 + 54 5PY 0.00017 -0.00015 -0.00006 0.00013 -0.00027 + 55 5PZ -0.00015 -0.00006 0.00007 0.00012 -0.00019 + 56 4 H 1S 0.01032 0.00071 -0.00856 -0.00046 0.00779 + 57 2S 0.00182 0.00062 -0.00079 -0.00065 0.00158 + 58 3S 0.00024 0.00005 0.00000 -0.00007 0.00002 + 59 4PX 0.00190 0.00022 -0.00099 -0.00001 0.00079 + 60 4PY 0.00032 -0.00010 -0.00023 0.00004 0.00001 + 61 4PZ 0.00057 0.00015 0.00054 0.00014 -0.00071 + 62 5PX 0.00026 0.00025 0.00020 -0.00006 0.00004 + 63 5PY -0.00036 0.00017 0.00023 -0.00010 0.00015 + 64 5PZ 0.00068 -0.00003 -0.00020 0.00005 -0.00007 + 41 42 43 44 45 + 41 8D-2 0.00016 + 42 9D 0 0.00009 0.00043 + 43 9D+1 0.00008 -0.00014 0.00053 + 44 9D-1 -0.00004 -0.00006 0.00011 0.00026 + 45 9D+2 0.00002 0.00035 -0.00061 -0.00036 0.00133 + 46 9D-2 0.00020 0.00024 -0.00010 -0.00018 0.00040 + 47 3 H 1S 0.00315 0.00091 0.00156 0.00158 0.00407 + 48 2S 0.00020 -0.00039 -0.00035 -0.00064 0.00172 + 49 3S -0.00007 -0.00011 0.00001 -0.00005 0.00009 + 50 4PX -0.00022 -0.00017 -0.00009 -0.00024 -0.00063 + 51 4PY -0.00006 0.00010 -0.00003 -0.00014 0.00009 + 52 4PZ -0.00036 -0.00014 -0.00015 0.00001 -0.00035 + 53 5PX 0.00016 -0.00008 0.00027 0.00017 -0.00043 + 54 5PY 0.00004 -0.00014 0.00018 0.00024 -0.00036 + 55 5PZ 0.00004 -0.00009 0.00011 0.00014 -0.00017 + 56 4 H 1S 0.00038 0.00046 0.00797 0.00222 -0.00824 + 57 2S 0.00051 0.00070 -0.00012 -0.00060 0.00061 + 58 3S 0.00011 0.00006 -0.00003 -0.00005 0.00004 + 59 4PX 0.00012 0.00016 0.00104 0.00032 -0.00126 + 60 4PY -0.00007 -0.00009 0.00017 0.00015 -0.00035 + 61 4PZ 0.00002 0.00030 -0.00076 -0.00004 0.00058 + 62 5PX 0.00014 0.00021 -0.00024 -0.00018 0.00026 + 63 5PY 0.00008 0.00013 -0.00023 -0.00025 0.00044 + 64 5PZ -0.00008 0.00005 0.00012 0.00015 -0.00027 + 46 47 48 49 50 + 46 9D-2 0.00041 + 47 3 H 1S 0.00357 0.21012 + 48 2S 0.00033 0.01696 0.01020 + 49 3S -0.00010 -0.00036 0.00085 0.00014 + 50 4PX -0.00035 -0.02370 -0.00131 0.00004 0.00302 + 51 4PY -0.00001 -0.00519 -0.00022 0.00004 0.00054 + 52 4PZ -0.00039 -0.01591 -0.00075 0.00012 0.00159 + 53 5PX 0.00004 0.00532 -0.00071 -0.00015 -0.00046 + 54 5PY -0.00008 0.00498 -0.00049 -0.00008 -0.00057 + 55 5PZ 0.00004 0.00400 -0.00024 -0.00006 -0.00053 + 56 4 H 1S -0.00364 0.01135 -0.00164 0.00115 0.00041 + 57 2S 0.00033 -0.00164 0.00348 0.00012 0.00156 + 58 3S 0.00012 0.00115 0.00012 -0.00006 0.00004 + 59 4PX -0.00031 -0.00041 -0.00156 -0.00004 0.00020 + 60 4PY -0.00026 -0.00084 -0.00029 0.00004 0.00012 + 61 4PZ 0.00034 -0.00183 -0.00118 -0.00028 0.00007 + 62 5PX 0.00032 -0.00218 0.00008 -0.00012 0.00040 + 63 5PY 0.00028 -0.00124 0.00074 0.00000 0.00021 + 64 5PZ -0.00018 -0.00142 -0.00115 -0.00004 0.00004 + 51 52 53 54 55 + 51 4PY 0.00022 + 52 4PZ 0.00037 0.00173 + 53 5PX -0.00024 -0.00060 0.00049 + 54 5PY -0.00024 -0.00035 0.00035 0.00036 + 55 5PZ -0.00017 -0.00016 0.00020 0.00023 0.00025 + 56 4 H 1S 0.00084 -0.00183 0.00218 0.00124 -0.00142 + 57 2S 0.00029 -0.00118 -0.00008 -0.00074 -0.00115 + 58 3S -0.00004 -0.00028 0.00012 0.00000 -0.00004 + 59 4PX 0.00012 -0.00007 0.00040 0.00021 -0.00004 + 60 4PY -0.00002 0.00007 0.00007 0.00010 -0.00003 + 61 4PZ -0.00007 0.00012 -0.00008 -0.00006 0.00007 + 62 5PX 0.00007 0.00008 -0.00008 -0.00019 -0.00007 + 63 5PY 0.00010 0.00006 -0.00019 -0.00025 -0.00009 + 64 5PZ 0.00003 0.00007 0.00007 0.00009 -0.00001 + 56 57 58 59 60 + 56 4 H 1S 0.21012 + 57 2S 0.01696 0.01020 + 58 3S -0.00036 0.00085 0.00014 + 59 4PX 0.02370 0.00131 -0.00004 0.00302 + 60 4PY 0.00519 0.00022 -0.00004 0.00054 0.00022 + 61 4PZ -0.01591 -0.00075 0.00012 -0.00159 -0.00037 + 62 5PX -0.00532 0.00071 0.00015 -0.00046 -0.00024 + 63 5PY -0.00498 0.00049 0.00008 -0.00057 -0.00024 + 64 5PZ 0.00400 -0.00024 -0.00006 0.00053 0.00017 + 61 62 63 64 + 61 4PZ 0.00173 + 62 5PX 0.00060 0.00049 + 63 5PY 0.00035 0.00035 0.00036 + 64 5PZ -0.00016 -0.00020 -0.00023 0.00025 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04450 + 2 2S -0.09060 0.23128 + 3 3S -0.12988 0.25953 0.31221 + 4 4S -0.02180 0.03900 0.04982 0.01113 + 5 5PX 0.01459 -0.03202 -0.09334 -0.02057 0.34439 + 6 5PY -0.01622 0.03993 0.06196 0.01594 -0.02426 + 7 5PZ 0.01103 -0.02544 -0.06848 -0.01455 -0.05870 + 8 6PX 0.01712 -0.04041 -0.07435 -0.01477 0.20195 + 9 6PY 0.00575 0.00363 0.01644 0.00754 -0.02616 + 10 6PZ 0.01115 -0.02787 -0.05209 -0.01091 -0.06831 + 11 7PX -0.00033 -0.00044 -0.00521 -0.00103 0.02928 + 12 7PY 0.00039 0.00058 0.00251 0.00074 -0.00524 + 13 7PZ -0.00020 -0.00044 -0.00421 -0.00184 -0.01098 + 14 8D 0 0.00040 -0.00043 0.00014 0.00022 -0.00384 + 15 8D+1 -0.00057 0.00119 -0.00103 -0.00044 0.00680 + 16 8D-1 -0.00042 0.00096 0.00117 -0.00030 0.00114 + 17 8D+2 0.00013 0.00051 -0.00011 0.00010 0.00774 + 18 8D-2 -0.00062 0.00143 0.00181 0.00011 -0.00221 + 19 9D 0 0.00270 -0.00350 -0.00394 -0.00038 -0.00412 + 20 9D+1 0.00410 -0.00904 -0.00846 -0.00103 -0.00514 + 21 9D-1 0.00072 -0.00085 0.00016 -0.00014 -0.00085 + 22 9D+2 0.00708 -0.01146 -0.01099 -0.00106 -0.00228 + 23 9D-2 0.00024 0.00010 0.00162 0.00038 -0.00689 + 24 2 O 1S -0.00158 0.00295 0.01956 0.00249 0.00191 + 25 2S 0.00295 -0.00904 -0.03456 -0.00422 -0.00324 + 26 3S 0.01956 -0.03456 -0.06161 -0.00901 -0.01916 + 27 4S 0.00249 -0.00422 -0.00901 -0.00121 -0.01766 + 28 5PX -0.00191 0.00324 0.01916 0.01766 -0.02747 + 29 5PY -0.01304 0.02153 0.01587 -0.00399 0.00714 + 30 5PZ -0.00188 0.00322 0.01599 0.03425 0.00145 + 31 6PX 0.00014 0.00054 0.00979 0.01350 -0.02117 + 32 6PY 0.00937 -0.01480 -0.02450 -0.00697 0.00906 + 33 6PZ -0.00432 0.00821 0.02081 0.02451 -0.00051 + 34 7PX 0.00073 -0.00080 0.00267 0.00214 -0.00834 + 35 7PY 0.00248 -0.00481 -0.00789 -0.00152 0.00678 + 36 7PZ -0.00197 0.00352 0.00624 0.00430 0.00049 + 37 8D 0 0.00107 -0.00216 -0.00171 0.00044 -0.00036 + 38 8D+1 -0.00008 0.00020 0.00054 -0.00035 -0.00096 + 39 8D-1 0.00005 -0.00022 -0.00080 0.00003 -0.00118 + 40 8D+2 0.00210 -0.00423 -0.00458 -0.00047 0.00109 + 41 8D-2 0.00050 -0.00099 -0.00195 -0.00014 0.00582 + 42 9D 0 -0.00152 0.00190 0.00321 0.00138 -0.00063 + 43 9D+1 0.00011 -0.00041 -0.00214 -0.00028 0.00290 + 44 9D-1 -0.00017 0.00050 -0.00047 0.00012 0.00032 + 45 9D+2 -0.00333 0.00466 0.00677 0.00064 -0.00067 + 46 9D-2 -0.00017 0.00046 0.00033 0.00028 0.00443 + 47 3 H 1S -0.02915 0.06131 0.01556 -0.00395 0.18576 + 48 2S 0.01261 -0.02008 -0.02648 -0.00764 0.01978 + 49 3S 0.00083 -0.00111 -0.00120 -0.00063 -0.00142 + 50 4PX 0.00621 -0.01240 -0.00845 -0.00067 -0.01339 + 51 4PY 0.00007 -0.00034 0.00144 0.00048 -0.00606 + 52 4PZ 0.00415 -0.00833 -0.00573 -0.00049 -0.02039 + 53 5PX -0.00193 0.00174 -0.00031 0.00005 0.00931 + 54 5PY -0.00150 0.00200 0.00009 -0.00009 0.00513 + 55 5PZ -0.00121 0.00090 -0.00063 -0.00019 0.00202 + 56 4 H 1S 0.00490 -0.00955 -0.02406 0.00233 0.02957 + 57 2S 0.01026 -0.01575 -0.01506 -0.00142 0.02753 + 58 3S 0.00059 -0.00106 -0.00137 -0.00012 0.00535 + 59 4PX 0.00068 -0.00136 -0.00295 0.00099 0.00177 + 60 4PY -0.00017 0.00001 -0.00028 -0.00001 -0.00028 + 61 4PZ -0.00069 0.00128 0.00336 0.00117 -0.00202 + 62 5PX 0.00310 -0.00467 -0.00413 -0.00016 0.00160 + 63 5PY 0.00171 -0.00290 -0.00222 -0.00034 -0.00002 + 64 5PZ -0.00231 0.00369 0.00447 0.00110 -0.00317 + 6 7 8 9 10 + 6 5PY 0.19677 + 7 5PZ -0.01247 0.39486 + 8 6PX -0.02789 -0.06948 0.12504 + 9 6PY 0.12254 -0.01994 -0.02022 0.08306 + 10 6PZ -0.01438 0.25756 -0.06058 -0.01384 0.17219 + 11 7PX -0.00200 -0.00942 0.01753 -0.00204 -0.00888 + 12 7PY 0.01222 -0.00446 -0.00338 0.00885 -0.00249 + 13 7PZ -0.00275 0.03989 -0.01001 -0.00265 0.02678 + 14 8D 0 0.00574 0.00523 -0.00296 0.00345 0.00349 + 15 8D+1 0.00022 0.00782 0.00286 -0.00067 0.00421 + 16 8D-1 0.00220 -0.00283 0.00067 0.00139 -0.00184 + 17 8D+2 0.01024 0.00120 0.00353 0.00567 -0.00043 + 18 8D-2 0.00276 0.00124 -0.00157 0.00158 0.00084 + 19 9D 0 0.00519 0.00793 -0.00306 0.00381 0.00550 + 20 9D+1 -0.00136 -0.00185 -0.00173 0.00042 -0.00009 + 21 9D-1 0.00452 -0.00510 -0.00018 0.00319 -0.00310 + 22 9D+2 0.00650 -0.00789 0.00028 0.00645 -0.00425 + 23 9D-2 0.00616 -0.00096 -0.00403 0.00441 -0.00010 + 24 2 O 1S 0.01304 -0.00188 -0.00014 -0.00937 -0.00432 + 25 2S -0.02153 0.00322 -0.00054 0.01480 0.00821 + 26 3S -0.01587 0.01599 -0.00979 0.02450 0.02081 + 27 4S 0.00399 0.03425 -0.01350 0.00697 0.02451 + 28 5PX 0.00714 -0.00145 -0.02117 0.00906 0.00051 + 29 5PY -0.18054 -0.00175 0.01316 -0.12430 0.00156 + 30 5PZ 0.00175 -0.03578 0.00591 0.00173 -0.03393 + 31 6PX 0.01316 -0.00591 -0.01483 0.01460 -0.00316 + 32 6PY -0.12430 -0.00173 0.01460 -0.07961 0.00217 + 33 6PZ -0.00156 -0.03393 0.00316 -0.00217 -0.02911 + 34 7PX 0.00127 -0.00593 -0.00444 0.00160 -0.00314 + 35 7PY -0.01335 0.00500 0.00464 -0.00871 0.00306 + 36 7PZ -0.00101 -0.01424 0.00153 -0.00023 -0.01027 + 37 8D 0 0.00530 -0.00018 -0.00031 0.00366 -0.00027 + 38 8D+1 -0.00028 0.00127 -0.00083 -0.00043 0.00108 + 39 8D-1 -0.00210 0.00656 -0.00117 -0.00167 0.00424 + 40 8D+2 0.00932 0.00001 0.00061 0.00652 -0.00017 + 41 8D-2 0.00193 -0.00127 0.00331 0.00132 -0.00138 + 42 9D 0 0.00661 -0.00066 -0.00087 0.00375 -0.00094 + 43 9D+1 -0.00087 -0.00028 0.00183 0.00048 -0.00031 + 44 9D-1 -0.00459 0.00476 -0.00003 -0.00311 0.00296 + 45 9D+2 0.01028 0.00152 -0.00170 0.00467 0.00045 + 46 9D-2 0.00585 -0.00090 0.00203 0.00357 -0.00118 + 47 3 H 1S 0.02956 0.12741 0.08261 -0.00267 0.05807 + 48 2S 0.01079 0.01674 0.01080 0.00533 0.01015 + 49 3S 0.00041 0.00140 -0.00079 0.00024 0.00117 + 50 4PX -0.00483 -0.02040 -0.00385 -0.00015 -0.01073 + 51 4PY 0.00338 -0.00376 -0.00314 0.00267 -0.00187 + 52 4PZ -0.00330 0.00309 -0.01063 -0.00032 0.00456 + 53 5PX -0.00391 -0.00135 0.00536 -0.00250 -0.00176 + 54 5PY -0.00506 0.00410 0.00255 -0.00354 0.00212 + 55 5PZ -0.00233 0.00637 0.00047 -0.00154 0.00393 + 56 4 H 1S 0.02069 -0.02522 0.02277 0.02296 -0.02135 + 57 2S 0.01275 -0.03704 0.02025 0.00796 -0.02634 + 58 3S 0.00030 -0.00437 0.00348 0.00012 -0.00328 + 59 4PX 0.00231 -0.00311 0.00168 0.00338 -0.00247 + 60 4PY -0.00315 -0.00043 0.00020 -0.00193 -0.00024 + 61 4PZ -0.00149 0.00008 -0.00149 -0.00206 0.00001 + 62 5PX 0.00290 -0.00372 0.00140 0.00223 -0.00238 + 63 5PY 0.00461 -0.00206 0.00009 0.00310 -0.00119 + 64 5PZ -0.00130 -0.00085 -0.00188 -0.00088 -0.00055 + 11 12 13 14 15 + 11 7PX 0.00280 + 12 7PY -0.00058 0.00120 + 13 7PZ -0.00150 -0.00028 0.00446 + 14 8D 0 -0.00041 0.00031 0.00048 0.00028 + 15 8D+1 0.00049 -0.00019 0.00069 0.00005 0.00038 + 16 8D-1 0.00004 0.00024 -0.00013 0.00001 -0.00001 + 17 8D+2 0.00061 0.00042 -0.00015 0.00029 0.00027 + 18 8D-2 -0.00009 0.00006 0.00015 0.00011 0.00001 + 19 9D 0 -0.00046 0.00038 0.00078 0.00030 0.00007 + 20 9D+1 -0.00054 0.00016 -0.00017 0.00004 -0.00028 + 21 9D-1 -0.00013 0.00044 -0.00041 0.00009 -0.00013 + 22 9D+2 -0.00016 0.00077 -0.00089 0.00016 -0.00035 + 23 9D-2 -0.00048 0.00043 -0.00003 0.00022 -0.00017 + 24 2 O 1S -0.00073 -0.00248 -0.00197 0.00107 0.00008 + 25 2S 0.00080 0.00481 0.00352 -0.00216 -0.00020 + 26 3S -0.00267 0.00789 0.00624 -0.00171 -0.00054 + 27 4S -0.00214 0.00152 0.00430 0.00044 0.00035 + 28 5PX -0.00834 0.00678 -0.00049 0.00036 -0.00096 + 29 5PY 0.00127 -0.01335 0.00101 -0.00530 -0.00028 + 30 5PZ 0.00593 -0.00500 -0.01424 -0.00018 -0.00127 + 31 6PX -0.00444 0.00464 -0.00153 0.00031 -0.00083 + 32 6PY 0.00160 -0.00871 0.00023 -0.00366 -0.00043 + 33 6PZ 0.00314 -0.00306 -0.01027 -0.00027 -0.00108 + 34 7PX -0.00110 0.00066 -0.00067 0.00005 -0.00039 + 35 7PY 0.00066 -0.00112 0.00034 -0.00035 0.00019 + 36 7PZ 0.00067 -0.00034 -0.00240 -0.00023 -0.00035 + 37 8D 0 -0.00005 0.00035 -0.00023 0.00018 -0.00003 + 38 8D+1 -0.00039 0.00019 0.00035 0.00003 0.00001 + 39 8D-1 -0.00015 -0.00025 0.00059 0.00004 0.00012 + 40 8D+2 0.00024 0.00048 -0.00019 0.00029 0.00002 + 41 8D-2 0.00047 0.00013 -0.00025 0.00000 0.00011 + 42 9D 0 -0.00002 0.00029 -0.00035 0.00021 0.00000 + 43 9D+1 0.00047 0.00000 -0.00003 -0.00012 0.00006 + 44 9D-1 0.00011 -0.00044 0.00038 -0.00009 0.00011 + 45 9D+2 -0.00034 0.00050 0.00020 0.00038 0.00012 + 46 9D-2 0.00021 0.00047 -0.00017 0.00013 0.00011 + 47 3 H 1S 0.01473 -0.00311 0.01032 0.00071 0.00856 + 48 2S 0.00106 0.00016 0.00182 0.00062 0.00079 + 49 3S -0.00011 -0.00002 0.00024 0.00005 0.00000 + 50 4PX -0.00099 0.00028 -0.00190 -0.00022 -0.00099 + 51 4PY -0.00046 0.00033 -0.00032 0.00010 -0.00023 + 52 4PZ -0.00181 0.00015 0.00057 0.00015 -0.00054 + 53 5PX 0.00088 -0.00029 -0.00026 -0.00025 0.00020 + 54 5PY 0.00047 -0.00043 0.00036 -0.00017 0.00023 + 55 5PZ 0.00007 -0.00012 0.00068 -0.00003 0.00020 + 56 4 H 1S 0.00947 -0.00252 -0.00629 -0.00041 0.00007 + 57 2S 0.00299 0.00008 -0.00495 -0.00006 -0.00033 + 58 3S 0.00046 0.00000 -0.00056 -0.00007 0.00002 + 59 4PX 0.00094 -0.00009 -0.00081 -0.00007 -0.00005 + 60 4PY 0.00018 -0.00035 -0.00011 -0.00010 -0.00003 + 61 4PZ -0.00063 0.00005 -0.00007 0.00004 -0.00006 + 62 5PX -0.00007 0.00037 -0.00050 0.00008 -0.00010 + 63 5PY -0.00022 0.00046 -0.00017 0.00015 -0.00006 + 64 5PZ -0.00005 -0.00019 -0.00015 -0.00006 -0.00007 + 16 17 18 19 20 + 16 8D-1 0.00017 + 17 8D+2 0.00012 0.00084 + 18 8D-2 0.00004 0.00012 0.00016 + 19 9D 0 -0.00001 0.00023 0.00009 0.00043 + 20 9D+1 -0.00004 -0.00021 -0.00008 0.00014 0.00053 + 21 9D-1 0.00017 0.00019 0.00004 0.00006 0.00011 + 22 9D+2 0.00008 0.00020 0.00002 0.00035 0.00061 + 23 9D-2 0.00007 0.00014 0.00020 0.00024 0.00010 + 24 2 O 1S -0.00005 0.00210 0.00050 -0.00152 -0.00011 + 25 2S 0.00022 -0.00423 -0.00099 0.00190 0.00041 + 26 3S 0.00080 -0.00458 -0.00195 0.00321 0.00214 + 27 4S -0.00003 -0.00047 -0.00014 0.00138 0.00028 + 28 5PX -0.00118 -0.00109 -0.00582 0.00063 0.00290 + 29 5PY -0.00210 -0.00932 -0.00193 -0.00661 -0.00087 + 30 5PZ -0.00656 0.00001 -0.00127 -0.00066 0.00028 + 31 6PX -0.00117 -0.00061 -0.00331 0.00087 0.00183 + 32 6PY -0.00167 -0.00652 -0.00132 -0.00375 0.00048 + 33 6PZ -0.00424 -0.00017 -0.00138 -0.00094 0.00031 + 34 7PX -0.00015 -0.00024 -0.00047 0.00002 0.00047 + 35 7PY -0.00025 -0.00048 -0.00013 -0.00029 0.00000 + 36 7PZ -0.00059 -0.00019 -0.00025 -0.00035 0.00003 + 37 8D 0 -0.00004 0.00029 0.00000 0.00021 0.00012 + 38 8D+1 0.00012 -0.00002 -0.00011 0.00000 0.00006 + 39 8D-1 -0.00013 -0.00008 -0.00002 0.00006 -0.00003 + 40 8D+2 0.00008 0.00056 0.00024 0.00038 0.00008 + 41 8D-2 0.00002 0.00024 -0.00006 0.00002 -0.00005 + 42 9D 0 -0.00006 0.00038 0.00002 0.00013 -0.00005 + 43 9D+1 -0.00003 -0.00008 0.00005 0.00005 -0.00009 + 44 9D-1 -0.00017 -0.00022 -0.00004 -0.00006 -0.00008 + 45 9D+2 0.00024 0.00070 0.00013 0.00014 -0.00018 + 46 9D-2 0.00010 0.00043 -0.00007 0.00012 -0.00006 + 47 3 H 1S 0.00046 0.00779 0.00038 0.00046 -0.00797 + 48 2S 0.00065 0.00158 0.00051 0.00070 0.00012 + 49 3S 0.00007 0.00002 0.00011 0.00006 0.00003 + 50 4PX -0.00001 -0.00079 -0.00012 -0.00016 0.00104 + 51 4PY 0.00004 -0.00001 0.00007 0.00009 0.00017 + 52 4PZ -0.00014 -0.00071 0.00002 0.00030 0.00076 + 53 5PX -0.00006 -0.00004 -0.00014 -0.00021 -0.00024 + 54 5PY -0.00010 -0.00015 -0.00008 -0.00013 -0.00023 + 55 5PZ -0.00005 -0.00007 -0.00008 0.00005 -0.00012 + 56 4 H 1S -0.00158 0.00109 0.00315 0.00091 -0.00156 + 57 2S 0.00019 0.00146 0.00020 -0.00039 0.00035 + 58 3S 0.00003 0.00014 -0.00007 -0.00011 -0.00001 + 59 4PX -0.00029 0.00000 0.00022 0.00017 -0.00009 + 60 4PY -0.00009 -0.00019 0.00006 -0.00010 -0.00003 + 61 4PZ -0.00009 -0.00005 -0.00036 -0.00014 0.00015 + 62 5PX 0.00003 0.00020 -0.00016 0.00008 0.00027 + 63 5PY 0.00013 0.00027 -0.00004 0.00014 0.00018 + 64 5PZ -0.00012 -0.00019 0.00004 -0.00009 -0.00011 + 21 22 23 24 25 + 21 9D-1 0.00026 + 22 9D+2 0.00036 0.00133 + 23 9D-2 0.00018 0.00040 0.00041 + 24 2 O 1S 0.00017 -0.00333 -0.00017 1.04450 + 25 2S -0.00050 0.00466 0.00046 -0.09060 0.23128 + 26 3S 0.00047 0.00677 0.00033 -0.12988 0.25953 + 27 4S -0.00012 0.00064 0.00028 -0.02180 0.03900 + 28 5PX 0.00032 0.00067 -0.00443 -0.01459 0.03202 + 29 5PY -0.00459 -0.01028 -0.00585 0.01622 -0.03993 + 30 5PZ -0.00476 0.00152 -0.00090 0.01103 -0.02544 + 31 6PX -0.00003 0.00170 -0.00203 -0.01712 0.04041 + 32 6PY -0.00311 -0.00467 -0.00357 -0.00575 -0.00363 + 33 6PZ -0.00296 0.00045 -0.00118 0.01115 -0.02787 + 34 7PX 0.00011 0.00034 -0.00021 0.00033 0.00044 + 35 7PY -0.00044 -0.00050 -0.00047 -0.00039 -0.00058 + 36 7PZ -0.00038 0.00020 -0.00017 -0.00020 -0.00044 + 37 8D 0 0.00009 0.00038 0.00013 0.00040 -0.00043 + 38 8D+1 0.00011 -0.00012 -0.00011 0.00057 -0.00119 + 39 8D-1 -0.00017 -0.00024 -0.00010 0.00042 -0.00096 + 40 8D+2 0.00022 0.00070 0.00043 0.00013 0.00051 + 41 8D-2 0.00004 0.00013 -0.00007 -0.00062 0.00143 + 42 9D 0 0.00006 0.00014 0.00012 0.00270 -0.00350 + 43 9D+1 -0.00008 0.00018 0.00006 -0.00410 0.00904 + 44 9D-1 -0.00026 -0.00031 -0.00016 -0.00072 0.00085 + 45 9D+2 0.00031 -0.00016 0.00018 0.00708 -0.01146 + 46 9D-2 0.00016 0.00018 -0.00001 0.00024 0.00010 + 47 3 H 1S -0.00222 -0.00824 -0.00364 0.00490 -0.00955 + 48 2S 0.00060 0.00061 0.00033 0.01026 -0.01575 + 49 3S 0.00005 0.00004 0.00012 0.00059 -0.00106 + 50 4PX 0.00032 0.00126 0.00031 -0.00068 0.00136 + 51 4PY 0.00015 0.00035 0.00026 0.00017 -0.00001 + 52 4PZ 0.00004 0.00058 0.00034 -0.00069 0.00128 + 53 5PX -0.00018 -0.00026 -0.00032 -0.00310 0.00467 + 54 5PY -0.00025 -0.00044 -0.00028 -0.00171 0.00290 + 55 5PZ -0.00015 -0.00027 -0.00018 -0.00231 0.00369 + 56 4 H 1S -0.00158 0.00407 0.00357 -0.02915 0.06131 + 57 2S 0.00064 0.00172 0.00033 0.01261 -0.02008 + 58 3S 0.00005 0.00009 -0.00010 0.00083 -0.00111 + 59 4PX -0.00024 0.00063 0.00035 -0.00621 0.01240 + 60 4PY -0.00014 -0.00009 0.00001 -0.00007 0.00034 + 61 4PZ -0.00001 -0.00035 -0.00039 0.00415 -0.00833 + 62 5PX 0.00017 0.00043 -0.00004 0.00193 -0.00174 + 63 5PY 0.00024 0.00036 0.00008 0.00150 -0.00200 + 64 5PZ -0.00014 -0.00017 0.00004 -0.00121 0.00090 + 26 27 28 29 30 + 26 3S 0.31221 + 27 4S 0.04982 0.01113 + 28 5PX 0.09334 0.02057 0.34439 + 29 5PY -0.06196 -0.01594 -0.02426 0.19677 + 30 5PZ -0.06848 -0.01455 0.05870 0.01247 0.39486 + 31 6PX 0.07435 0.01477 0.20195 -0.02789 0.06948 + 32 6PY -0.01644 -0.00754 -0.02616 0.12254 0.01994 + 33 6PZ -0.05209 -0.01091 0.06831 0.01438 0.25756 + 34 7PX 0.00521 0.00103 0.02928 -0.00200 0.00942 + 35 7PY -0.00251 -0.00074 -0.00524 0.01222 0.00446 + 36 7PZ -0.00421 -0.00184 0.01098 0.00275 0.03989 + 37 8D 0 0.00014 0.00022 0.00384 -0.00574 0.00523 + 38 8D+1 0.00103 0.00044 0.00680 0.00022 -0.00782 + 39 8D-1 -0.00117 0.00030 0.00114 0.00220 0.00283 + 40 8D+2 -0.00011 0.00010 -0.00774 -0.01024 0.00120 + 41 8D-2 0.00181 0.00011 0.00221 -0.00276 0.00124 + 42 9D 0 -0.00394 -0.00038 0.00412 -0.00519 0.00793 + 43 9D+1 0.00846 0.00103 -0.00514 -0.00136 0.00185 + 44 9D-1 -0.00016 0.00014 -0.00085 0.00452 0.00510 + 45 9D+2 -0.01099 -0.00106 0.00228 -0.00650 -0.00789 + 46 9D-2 0.00162 0.00038 0.00689 -0.00616 -0.00096 + 47 3 H 1S -0.02406 0.00233 -0.02957 -0.02069 -0.02522 + 48 2S -0.01506 -0.00142 -0.02753 -0.01275 -0.03704 + 49 3S -0.00137 -0.00012 -0.00535 -0.00030 -0.00437 + 50 4PX 0.00295 -0.00099 0.00177 0.00231 0.00311 + 51 4PY 0.00028 0.00001 -0.00028 -0.00315 0.00043 + 52 4PZ 0.00336 0.00117 0.00202 0.00149 0.00008 + 53 5PX 0.00413 0.00016 0.00160 0.00290 0.00372 + 54 5PY 0.00222 0.00034 -0.00002 0.00461 0.00206 + 55 5PZ 0.00447 0.00110 0.00317 0.00130 -0.00085 + 56 4 H 1S 0.01556 -0.00395 -0.18576 -0.02956 0.12741 + 57 2S -0.02648 -0.00764 -0.01978 -0.01079 0.01674 + 58 3S -0.00120 -0.00063 0.00142 -0.00041 0.00140 + 59 4PX 0.00845 0.00067 -0.01339 -0.00483 0.02040 + 60 4PY -0.00144 -0.00048 -0.00606 0.00338 0.00376 + 61 4PZ -0.00573 -0.00049 0.02039 0.00330 0.00309 + 62 5PX 0.00031 -0.00005 0.00931 -0.00391 0.00135 + 63 5PY -0.00009 0.00009 0.00513 -0.00506 -0.00410 + 64 5PZ -0.00063 -0.00019 -0.00202 0.00233 0.00637 + 31 32 33 34 35 + 31 6PX 0.12504 + 32 6PY -0.02022 0.08306 + 33 6PZ 0.06058 0.01384 0.17219 + 34 7PX 0.01753 -0.00204 0.00888 0.00280 + 35 7PY -0.00338 0.00885 0.00249 -0.00058 0.00120 + 36 7PZ 0.01001 0.00265 0.02678 0.00150 0.00028 + 37 8D 0 0.00296 -0.00345 0.00349 0.00041 -0.00031 + 38 8D+1 0.00286 -0.00067 -0.00421 0.00049 -0.00019 + 39 8D-1 0.00067 0.00139 0.00184 0.00004 0.00024 + 40 8D+2 -0.00353 -0.00567 -0.00043 -0.00061 -0.00042 + 41 8D-2 0.00157 -0.00158 0.00084 0.00009 -0.00006 + 42 9D 0 0.00306 -0.00381 0.00550 0.00046 -0.00038 + 43 9D+1 -0.00173 0.00042 0.00009 -0.00054 0.00016 + 44 9D-1 -0.00018 0.00319 0.00310 -0.00013 0.00044 + 45 9D+2 -0.00028 -0.00645 -0.00425 0.00016 -0.00077 + 46 9D-2 0.00403 -0.00441 -0.00010 0.00048 -0.00043 + 47 3 H 1S -0.02277 -0.02296 -0.02135 -0.00947 0.00252 + 48 2S -0.02025 -0.00796 -0.02634 -0.00299 -0.00008 + 49 3S -0.00348 -0.00012 -0.00328 -0.00046 0.00000 + 50 4PX 0.00168 0.00338 0.00247 0.00094 -0.00009 + 51 4PY 0.00020 -0.00193 0.00024 0.00018 -0.00035 + 52 4PZ 0.00149 0.00206 0.00001 0.00063 -0.00005 + 53 5PX 0.00140 0.00223 0.00238 -0.00007 0.00037 + 54 5PY 0.00009 0.00310 0.00119 -0.00022 0.00046 + 55 5PZ 0.00188 0.00088 -0.00055 0.00005 0.00019 + 56 4 H 1S -0.08261 0.00267 0.05807 -0.01473 0.00311 + 57 2S -0.01080 -0.00533 0.01015 -0.00106 -0.00016 + 58 3S 0.00079 -0.00024 0.00117 0.00011 0.00002 + 59 4PX -0.00385 -0.00015 0.01073 -0.00099 0.00028 + 60 4PY -0.00314 0.00267 0.00187 -0.00046 0.00033 + 61 4PZ 0.01063 0.00032 0.00456 0.00181 -0.00015 + 62 5PX 0.00536 -0.00250 0.00176 0.00088 -0.00029 + 63 5PY 0.00255 -0.00354 -0.00212 0.00047 -0.00043 + 64 5PZ -0.00047 0.00154 0.00393 -0.00007 0.00012 + 36 37 38 39 40 + 36 7PZ 0.00446 + 37 8D 0 0.00048 0.00028 + 38 8D+1 -0.00069 -0.00005 0.00038 + 39 8D-1 0.00013 -0.00001 -0.00001 0.00017 + 40 8D+2 -0.00015 0.00029 -0.00027 -0.00012 0.00084 + 41 8D-2 0.00015 0.00011 -0.00001 -0.00004 0.00012 + 42 9D 0 0.00078 0.00030 -0.00007 0.00001 0.00023 + 43 9D+1 0.00017 -0.00004 -0.00028 -0.00004 0.00021 + 44 9D-1 0.00041 -0.00009 -0.00013 0.00017 -0.00019 + 45 9D+2 -0.00089 0.00016 0.00035 -0.00008 0.00020 + 46 9D-2 -0.00003 0.00022 0.00017 -0.00007 0.00014 + 47 3 H 1S -0.00629 -0.00041 -0.00007 0.00158 0.00109 + 48 2S -0.00495 -0.00006 0.00033 -0.00019 0.00146 + 49 3S -0.00056 -0.00007 -0.00002 -0.00003 0.00014 + 50 4PX 0.00081 0.00007 -0.00005 -0.00029 0.00000 + 51 4PY 0.00011 0.00010 -0.00003 -0.00009 0.00019 + 52 4PZ -0.00007 0.00004 0.00006 0.00009 -0.00005 + 53 5PX 0.00050 -0.00008 -0.00010 0.00003 -0.00020 + 54 5PY 0.00017 -0.00015 -0.00006 0.00013 -0.00027 + 55 5PZ -0.00015 -0.00006 0.00007 0.00012 -0.00019 + 56 4 H 1S 0.01032 0.00071 -0.00856 -0.00046 0.00779 + 57 2S 0.00182 0.00062 -0.00079 -0.00065 0.00158 + 58 3S 0.00024 0.00005 0.00000 -0.00007 0.00002 + 59 4PX 0.00190 0.00022 -0.00099 -0.00001 0.00079 + 60 4PY 0.00032 -0.00010 -0.00023 0.00004 0.00001 + 61 4PZ 0.00057 0.00015 0.00054 0.00014 -0.00071 + 62 5PX 0.00026 0.00025 0.00020 -0.00006 0.00004 + 63 5PY -0.00036 0.00017 0.00023 -0.00010 0.00015 + 64 5PZ 0.00068 -0.00003 -0.00020 0.00005 -0.00007 + 41 42 43 44 45 + 41 8D-2 0.00016 + 42 9D 0 0.00009 0.00043 + 43 9D+1 0.00008 -0.00014 0.00053 + 44 9D-1 -0.00004 -0.00006 0.00011 0.00026 + 45 9D+2 0.00002 0.00035 -0.00061 -0.00036 0.00133 + 46 9D-2 0.00020 0.00024 -0.00010 -0.00018 0.00040 + 47 3 H 1S 0.00315 0.00091 0.00156 0.00158 0.00407 + 48 2S 0.00020 -0.00039 -0.00035 -0.00064 0.00172 + 49 3S -0.00007 -0.00011 0.00001 -0.00005 0.00009 + 50 4PX -0.00022 -0.00017 -0.00009 -0.00024 -0.00063 + 51 4PY -0.00006 0.00010 -0.00003 -0.00014 0.00009 + 52 4PZ -0.00036 -0.00014 -0.00015 0.00001 -0.00035 + 53 5PX 0.00016 -0.00008 0.00027 0.00017 -0.00043 + 54 5PY 0.00004 -0.00014 0.00018 0.00024 -0.00036 + 55 5PZ 0.00004 -0.00009 0.00011 0.00014 -0.00017 + 56 4 H 1S 0.00038 0.00046 0.00797 0.00222 -0.00824 + 57 2S 0.00051 0.00070 -0.00012 -0.00060 0.00061 + 58 3S 0.00011 0.00006 -0.00003 -0.00005 0.00004 + 59 4PX 0.00012 0.00016 0.00104 0.00032 -0.00126 + 60 4PY -0.00007 -0.00009 0.00017 0.00015 -0.00035 + 61 4PZ 0.00002 0.00030 -0.00076 -0.00004 0.00058 + 62 5PX 0.00014 0.00021 -0.00024 -0.00018 0.00026 + 63 5PY 0.00008 0.00013 -0.00023 -0.00025 0.00044 + 64 5PZ -0.00008 0.00005 0.00012 0.00015 -0.00027 + 46 47 48 49 50 + 46 9D-2 0.00041 + 47 3 H 1S 0.00357 0.21012 + 48 2S 0.00033 0.01696 0.01020 + 49 3S -0.00010 -0.00036 0.00085 0.00014 + 50 4PX -0.00035 -0.02370 -0.00131 0.00004 0.00302 + 51 4PY -0.00001 -0.00519 -0.00022 0.00004 0.00054 + 52 4PZ -0.00039 -0.01591 -0.00075 0.00012 0.00159 + 53 5PX 0.00004 0.00532 -0.00071 -0.00015 -0.00046 + 54 5PY -0.00008 0.00498 -0.00049 -0.00008 -0.00057 + 55 5PZ 0.00004 0.00400 -0.00024 -0.00006 -0.00053 + 56 4 H 1S -0.00364 0.01135 -0.00164 0.00115 0.00041 + 57 2S 0.00033 -0.00164 0.00348 0.00012 0.00156 + 58 3S 0.00012 0.00115 0.00012 -0.00006 0.00004 + 59 4PX -0.00031 -0.00041 -0.00156 -0.00004 0.00020 + 60 4PY -0.00026 -0.00084 -0.00029 0.00004 0.00012 + 61 4PZ 0.00034 -0.00183 -0.00118 -0.00028 0.00007 + 62 5PX 0.00032 -0.00218 0.00008 -0.00012 0.00040 + 63 5PY 0.00028 -0.00124 0.00074 0.00000 0.00021 + 64 5PZ -0.00018 -0.00142 -0.00115 -0.00004 0.00004 + 51 52 53 54 55 + 51 4PY 0.00022 + 52 4PZ 0.00037 0.00173 + 53 5PX -0.00024 -0.00060 0.00049 + 54 5PY -0.00024 -0.00035 0.00035 0.00036 + 55 5PZ -0.00017 -0.00016 0.00020 0.00023 0.00025 + 56 4 H 1S 0.00084 -0.00183 0.00218 0.00124 -0.00142 + 57 2S 0.00029 -0.00118 -0.00008 -0.00074 -0.00115 + 58 3S -0.00004 -0.00028 0.00012 0.00000 -0.00004 + 59 4PX 0.00012 -0.00007 0.00040 0.00021 -0.00004 + 60 4PY -0.00002 0.00007 0.00007 0.00010 -0.00003 + 61 4PZ -0.00007 0.00012 -0.00008 -0.00006 0.00007 + 62 5PX 0.00007 0.00008 -0.00008 -0.00019 -0.00007 + 63 5PY 0.00010 0.00006 -0.00019 -0.00025 -0.00009 + 64 5PZ 0.00003 0.00007 0.00007 0.00009 -0.00001 + 56 57 58 59 60 + 56 4 H 1S 0.21012 + 57 2S 0.01696 0.01020 + 58 3S -0.00036 0.00085 0.00014 + 59 4PX 0.02370 0.00131 -0.00004 0.00302 + 60 4PY 0.00519 0.00022 -0.00004 0.00054 0.00022 + 61 4PZ -0.01591 -0.00075 0.00012 -0.00159 -0.00037 + 62 5PX -0.00532 0.00071 0.00015 -0.00046 -0.00024 + 63 5PY -0.00498 0.00049 0.00008 -0.00057 -0.00024 + 64 5PZ 0.00400 -0.00024 -0.00006 0.00053 0.00017 + 61 62 63 64 + 61 4PZ 0.00173 + 62 5PX 0.00060 0.00049 + 63 5PY 0.00035 0.00035 0.00036 + 64 5PZ -0.00016 -0.00020 -0.00023 0.00025 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08899 + 2 2S -0.04080 0.46257 + 3 3S -0.04775 0.41120 0.62442 + 4 4S -0.00305 0.03027 0.07270 0.02227 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.68878 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.20247 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00765 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00082 0.00019 0.00000 + 25 2S 0.00000 -0.00049 -0.00985 -0.00190 0.00000 + 26 3S 0.00082 -0.00985 -0.03987 -0.00824 0.00000 + 27 4S 0.00019 -0.00190 -0.00824 -0.00180 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00064 + 29 5PY -0.00004 0.00211 0.00429 -0.00054 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00404 + 32 6PY 0.00123 -0.01022 -0.02503 -0.00428 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00135 + 35 7PY 0.00027 -0.00282 -0.00829 -0.00177 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00017 0.00017 -0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00001 0.00058 0.00080 0.00001 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00039 + 42 9D 0 0.00015 -0.00078 -0.00128 -0.00013 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00055 -0.00333 -0.00467 -0.00010 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00181 + 47 3 H 1S -0.00282 0.03585 0.01527 -0.00347 0.08425 + 48 2S 0.00162 -0.01416 -0.03412 -0.01256 0.00344 + 49 3S 0.00005 -0.00040 -0.00095 -0.00099 -0.00003 + 50 4PX -0.00103 0.00900 0.00538 0.00012 0.00509 + 51 4PY 0.00000 0.00005 -0.00020 -0.00002 0.00102 + 52 4PZ -0.00046 0.00405 0.00245 0.00006 0.01039 + 53 5PX 0.00029 -0.00124 0.00031 -0.00003 0.00150 + 54 5PY 0.00005 -0.00032 -0.00002 0.00001 -0.00023 + 55 5PZ 0.00012 -0.00043 0.00042 0.00008 -0.00028 + 56 4 H 1S 0.00001 -0.00030 -0.00417 0.00109 -0.00059 + 57 2S 0.00043 -0.00406 -0.00866 -0.00150 -0.00172 + 58 3S 0.00003 -0.00029 -0.00084 -0.00015 -0.00010 + 59 4PX 0.00000 -0.00002 -0.00026 0.00009 -0.00001 + 60 4PY 0.00000 0.00000 -0.00005 0.00000 0.00001 + 61 4PZ 0.00000 -0.00001 -0.00020 -0.00007 -0.00002 + 62 5PX 0.00013 -0.00106 -0.00169 -0.00006 0.00008 + 63 5PY 0.00014 -0.00136 -0.00186 -0.00028 0.00000 + 64 5PZ 0.00006 -0.00056 -0.00122 -0.00029 -0.00014 + 6 7 8 9 10 + 6 5PY 0.39355 + 7 5PZ 0.00000 0.78972 + 8 6PX 0.00000 0.00000 0.25008 + 9 6PY 0.12285 0.00000 0.00000 0.16612 + 10 6PZ 0.00000 0.25821 0.00000 0.00000 0.34439 + 11 7PX 0.00000 0.00000 0.02001 0.00000 0.00000 + 12 7PY 0.00320 0.00000 0.00000 0.01010 0.00000 + 13 7PZ 0.00000 0.01043 0.00000 0.00000 0.03057 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S -0.00004 0.00000 0.00000 0.00123 0.00000 + 25 2S 0.00211 0.00000 0.00000 -0.01022 0.00000 + 26 3S 0.00429 0.00000 0.00000 -0.02503 0.00000 + 27 4S -0.00054 0.00000 0.00000 -0.00428 0.00000 + 28 5PX 0.00000 0.00000 -0.00404 0.00000 0.00000 + 29 5PY 0.02990 0.00000 0.00000 0.05480 0.00000 + 30 5PZ 0.00000 -0.00084 0.00000 0.00000 -0.00648 + 31 6PX 0.00000 0.00000 -0.01061 0.00000 0.00000 + 32 6PY 0.05480 0.00000 0.00000 0.06012 0.00000 + 33 6PZ 0.00000 -0.00648 0.00000 0.00000 -0.02084 + 34 7PX 0.00000 0.00000 -0.00337 0.00000 0.00000 + 35 7PY -0.00008 0.00000 0.00000 -0.00119 0.00000 + 36 7PZ 0.00000 -0.00230 0.00000 0.00000 -0.00778 + 37 8D 0 0.00067 0.00000 0.00000 0.00032 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00044 0.00000 0.00000 0.00097 + 40 8D+2 0.00203 0.00000 0.00000 0.00100 0.00000 + 41 8D-2 0.00000 0.00000 0.00076 0.00000 0.00000 + 42 9D 0 0.00144 0.00000 0.00000 0.00025 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00195 0.00000 0.00000 0.00272 + 45 9D+2 0.00388 0.00000 0.00000 0.00053 0.00000 + 46 9D-2 0.00000 0.00000 0.00187 0.00000 0.00000 + 47 3 H 1S 0.00298 0.03873 0.08383 -0.00060 0.03950 + 48 2S 0.00042 0.00195 0.00694 0.00076 0.00437 + 49 3S 0.00000 0.00002 -0.00010 0.00001 0.00010 + 50 4PX 0.00082 0.01040 -0.00033 0.00002 0.00495 + 51 4PY 0.00116 0.00043 0.00048 0.00198 0.00019 + 52 4PZ 0.00037 0.00012 0.00490 0.00003 0.00212 + 53 5PX 0.00018 0.00018 0.00400 0.00029 0.00063 + 54 5PY -0.00180 -0.00012 -0.00030 -0.00443 -0.00017 + 55 5PZ 0.00007 0.00175 -0.00017 0.00012 0.00408 + 56 4 H 1S -0.00085 -0.00034 -0.00441 -0.00911 -0.00277 + 57 2S -0.00164 -0.00155 -0.00594 -0.00480 -0.00518 + 58 3S -0.00001 -0.00005 -0.00035 -0.00002 -0.00022 + 59 4PX -0.00006 -0.00003 0.00002 -0.00075 -0.00018 + 60 4PY 0.00015 -0.00001 -0.00004 0.00064 -0.00004 + 61 4PZ -0.00003 0.00000 -0.00011 -0.00031 0.00000 + 62 5PX -0.00038 -0.00016 0.00044 -0.00102 -0.00036 + 63 5PY -0.00071 -0.00018 -0.00004 -0.00125 -0.00037 + 64 5PZ -0.00011 -0.00007 -0.00028 -0.00027 -0.00024 + 11 12 13 14 15 + 11 7PX 0.00559 + 12 7PY 0.00000 0.00241 + 13 7PZ 0.00000 0.00000 0.00892 + 14 8D 0 0.00000 0.00000 0.00000 0.00057 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00075 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00031 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00029 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00027 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.00282 0.00000 0.00017 0.00000 + 26 3S 0.00000 -0.00829 0.00000 0.00017 0.00000 + 27 4S 0.00000 -0.00177 0.00000 -0.00001 0.00000 + 28 5PX -0.00135 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 -0.00008 0.00000 0.00067 0.00000 + 30 5PZ 0.00000 0.00000 -0.00230 0.00000 0.00000 + 31 6PX -0.00337 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 -0.00119 0.00000 0.00032 0.00000 + 33 6PZ 0.00000 0.00000 -0.00778 0.00000 0.00000 + 34 7PX -0.00171 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -0.00085 0.00000 -0.00001 0.00000 + 36 7PZ 0.00000 0.00000 -0.00371 0.00000 0.00000 + 37 8D 0 0.00000 -0.00001 0.00000 0.00002 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 40 8D+2 0.00000 -0.00001 0.00000 0.00004 0.00000 + 41 8D-2 0.00003 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00003 0.00000 0.00003 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 44 9D-1 0.00000 0.00000 0.00013 0.00000 0.00000 + 45 9D+2 0.00000 -0.00010 0.00000 0.00000 0.00000 + 46 9D-2 0.00007 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00842 -0.00040 0.00395 -0.00002 0.00303 + 48 2S 0.00086 0.00003 0.00099 0.00000 0.00003 + 49 3S -0.00004 0.00000 0.00006 0.00000 0.00000 + 50 4PX -0.00027 -0.00001 0.00014 0.00006 0.00034 + 51 4PY 0.00001 0.00013 0.00001 -0.00001 0.00004 + 52 4PZ 0.00013 0.00000 0.00019 0.00006 -0.00003 + 53 5PX 0.00102 0.00002 0.00005 0.00002 0.00001 + 54 5PY -0.00003 -0.00062 -0.00002 0.00000 0.00000 + 55 5PZ -0.00001 0.00001 0.00091 0.00000 0.00002 + 56 4 H 1S -0.00310 0.00169 -0.00138 0.00001 0.00000 + 57 2S -0.00162 -0.00009 -0.00179 0.00000 0.00000 + 58 3S -0.00015 0.00000 -0.00012 0.00000 0.00000 + 59 4PX 0.00014 0.00001 -0.00003 0.00000 0.00000 + 60 4PY -0.00002 0.00001 -0.00001 0.00000 0.00000 + 61 4PZ -0.00003 0.00000 -0.00001 0.00000 0.00000 + 62 5PX -0.00006 -0.00015 -0.00007 0.00000 0.00000 + 63 5PY 0.00009 0.00006 -0.00005 0.00000 0.00000 + 64 5PZ -0.00001 -0.00005 -0.00013 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00033 + 17 8D+2 0.00000 0.00168 + 18 8D-2 0.00000 0.00000 0.00032 + 19 9D 0 0.00000 0.00000 0.00000 0.00087 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00107 + 21 9D-1 0.00017 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00021 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00021 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00001 0.00000 0.00015 0.00000 + 25 2S 0.00000 0.00058 0.00000 -0.00078 0.00000 + 26 3S 0.00000 0.00080 0.00000 -0.00128 0.00000 + 27 4S 0.00000 0.00001 0.00000 -0.00013 0.00000 + 28 5PX 0.00000 0.00000 0.00039 0.00000 0.00000 + 29 5PY 0.00000 0.00203 0.00000 0.00144 0.00000 + 30 5PZ 0.00044 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00076 0.00000 0.00000 + 32 6PY 0.00000 0.00100 0.00000 0.00025 0.00000 + 33 6PZ 0.00097 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 35 7PY 0.00000 -0.00001 0.00000 -0.00003 0.00000 + 36 7PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00004 0.00000 0.00003 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 39 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00016 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 + 44 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00009 0.00000 -0.00004 0.00000 + 46 9D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 47 3 H 1S 0.00004 0.00195 0.00004 -0.00002 -0.00570 + 48 2S 0.00001 0.00004 0.00001 -0.00001 0.00002 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 -0.00002 0.00001 0.00008 -0.00001 + 51 4PY 0.00001 0.00000 0.00003 -0.00001 -0.00002 + 52 4PZ 0.00000 0.00023 0.00000 0.00022 0.00038 + 53 5PX 0.00000 0.00000 0.00000 0.00007 -0.00005 + 54 5PY -0.00001 0.00001 -0.00001 0.00001 0.00001 + 55 5PZ 0.00000 0.00000 0.00000 0.00002 -0.00006 + 56 4 H 1S 0.00004 -0.00003 0.00012 -0.00018 0.00017 + 57 2S -0.00001 -0.00005 0.00001 0.00006 -0.00003 + 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00001 0.00000 0.00000 -0.00001 0.00000 + 60 4PY 0.00000 0.00001 0.00000 0.00002 0.00001 + 61 4PZ 0.00000 0.00000 0.00001 -0.00003 -0.00001 + 62 5PX 0.00000 -0.00002 0.00001 0.00000 0.00002 + 63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 64 5PZ 0.00001 0.00000 0.00000 -0.00002 0.00002 + 21 22 23 24 25 + 21 9D-1 0.00052 + 22 9D+2 0.00000 0.00266 + 23 9D-2 0.00000 0.00000 0.00082 + 24 2 O 1S 0.00000 0.00055 0.00000 2.08899 + 25 2S 0.00000 -0.00333 0.00000 -0.04080 0.46257 + 26 3S 0.00000 -0.00467 0.00000 -0.04775 0.41120 + 27 4S 0.00000 -0.00010 0.00000 -0.00305 0.03027 + 28 5PX 0.00000 0.00000 0.00181 0.00000 0.00000 + 29 5PY 0.00000 0.00388 0.00000 0.00000 0.00000 + 30 5PZ 0.00195 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00187 0.00000 0.00000 + 32 6PY 0.00000 0.00053 0.00000 0.00000 0.00000 + 33 6PZ 0.00272 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 35 7PY 0.00000 -0.00010 0.00000 0.00000 0.00000 + 36 7PZ 0.00013 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00007 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00009 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 42 9D 0 0.00000 -0.00004 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00022 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 47 3 H 1S -0.00035 -0.00418 -0.00086 0.00001 -0.00030 + 48 2S 0.00002 0.00008 0.00002 0.00043 -0.00406 + 49 3S 0.00000 0.00000 0.00000 0.00003 -0.00029 + 50 4PX -0.00004 0.00059 0.00000 0.00000 -0.00002 + 51 4PY 0.00009 -0.00010 0.00022 0.00000 0.00000 + 52 4PZ 0.00000 -0.00017 -0.00005 0.00000 -0.00001 + 53 5PX 0.00001 -0.00012 -0.00002 0.00013 -0.00106 + 54 5PY -0.00010 0.00007 -0.00016 0.00014 -0.00136 + 55 5PZ -0.00002 0.00002 0.00001 0.00006 -0.00056 + 56 4 H 1S 0.00035 -0.00103 0.00116 -0.00282 0.03585 + 57 2S -0.00010 -0.00032 0.00008 0.00162 -0.01416 + 58 3S 0.00000 0.00000 0.00000 0.00005 -0.00040 + 59 4PX 0.00004 -0.00018 0.00000 -0.00103 0.00900 + 60 4PY 0.00003 0.00001 0.00000 0.00000 0.00005 + 61 4PZ 0.00000 -0.00004 0.00006 -0.00046 0.00405 + 62 5PX -0.00002 -0.00017 0.00001 0.00029 -0.00124 + 63 5PY -0.00003 0.00005 0.00002 0.00005 -0.00032 + 64 5PZ 0.00005 -0.00002 -0.00001 0.00012 -0.00043 + 26 27 28 29 30 + 26 3S 0.62442 + 27 4S 0.07270 0.02227 + 28 5PX 0.00000 0.00000 0.68878 + 29 5PY 0.00000 0.00000 0.00000 0.39355 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.78972 + 31 6PX 0.00000 0.00000 0.20247 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.12285 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.25821 + 34 7PX 0.00000 0.00000 0.00765 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00320 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.01043 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00417 0.00109 -0.00059 -0.00085 -0.00034 + 48 2S -0.00866 -0.00150 -0.00172 -0.00164 -0.00155 + 49 3S -0.00084 -0.00015 -0.00010 -0.00001 -0.00005 + 50 4PX -0.00026 0.00009 -0.00001 -0.00006 -0.00003 + 51 4PY -0.00005 0.00000 0.00001 0.00015 -0.00001 + 52 4PZ -0.00020 -0.00007 -0.00002 -0.00003 0.00000 + 53 5PX -0.00169 -0.00006 0.00008 -0.00038 -0.00016 + 54 5PY -0.00186 -0.00028 0.00000 -0.00071 -0.00018 + 55 5PZ -0.00122 -0.00029 -0.00014 -0.00011 -0.00007 + 56 4 H 1S 0.01527 -0.00347 0.08425 0.00298 0.03873 + 57 2S -0.03412 -0.01256 0.00344 0.00042 0.00195 + 58 3S -0.00095 -0.00099 -0.00003 0.00000 0.00002 + 59 4PX 0.00538 0.00012 0.00509 0.00082 0.01040 + 60 4PY -0.00020 -0.00002 0.00102 0.00116 0.00043 + 61 4PZ 0.00245 0.00006 0.01039 0.00037 0.00012 + 62 5PX 0.00031 -0.00003 0.00150 0.00018 0.00018 + 63 5PY -0.00002 0.00001 -0.00023 -0.00180 -0.00012 + 64 5PZ 0.00042 0.00008 -0.00028 0.00007 0.00175 + 31 32 33 34 35 + 31 6PX 0.25008 + 32 6PY 0.00000 0.16612 + 33 6PZ 0.00000 0.00000 0.34439 + 34 7PX 0.02001 0.00000 0.00000 0.00559 + 35 7PY 0.00000 0.01010 0.00000 0.00000 0.00241 + 36 7PZ 0.00000 0.00000 0.03057 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00441 -0.00911 -0.00277 -0.00310 0.00169 + 48 2S -0.00594 -0.00480 -0.00518 -0.00162 -0.00009 + 49 3S -0.00035 -0.00002 -0.00022 -0.00015 0.00000 + 50 4PX 0.00002 -0.00075 -0.00018 0.00014 0.00001 + 51 4PY -0.00004 0.00064 -0.00004 -0.00002 0.00001 + 52 4PZ -0.00011 -0.00031 0.00000 -0.00003 0.00000 + 53 5PX 0.00044 -0.00102 -0.00036 -0.00006 -0.00015 + 54 5PY -0.00004 -0.00125 -0.00037 0.00009 0.00006 + 55 5PZ -0.00028 -0.00027 -0.00024 -0.00001 -0.00005 + 56 4 H 1S 0.08383 -0.00060 0.03950 0.00842 -0.00040 + 57 2S 0.00694 0.00076 0.00437 0.00086 0.00003 + 58 3S -0.00010 0.00001 0.00010 -0.00004 0.00000 + 59 4PX -0.00033 0.00002 0.00495 -0.00027 -0.00001 + 60 4PY 0.00048 0.00198 0.00019 0.00001 0.00013 + 61 4PZ 0.00490 0.00003 0.00212 0.00013 0.00000 + 62 5PX 0.00400 0.00029 0.00063 0.00102 0.00002 + 63 5PY -0.00030 -0.00443 -0.00017 -0.00003 -0.00062 + 64 5PZ -0.00017 0.00012 0.00408 -0.00001 0.00001 + 36 37 38 39 40 + 36 7PZ 0.00892 + 37 8D 0 0.00000 0.00057 + 38 8D+1 0.00000 0.00000 0.00075 + 39 8D-1 0.00000 0.00000 0.00000 0.00033 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00168 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00031 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.00029 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00017 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00021 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00138 0.00001 0.00000 0.00004 -0.00003 + 48 2S -0.00179 0.00000 0.00000 -0.00001 -0.00005 + 49 3S -0.00012 0.00000 0.00000 0.00000 0.00000 + 50 4PX -0.00003 0.00000 0.00000 0.00001 0.00000 + 51 4PY -0.00001 0.00000 0.00000 0.00000 0.00001 + 52 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00007 0.00000 0.00000 0.00000 -0.00002 + 54 5PY -0.00005 0.00000 0.00000 0.00000 0.00000 + 55 5PZ -0.00013 0.00000 0.00000 0.00001 0.00000 + 56 4 H 1S 0.00395 -0.00002 0.00303 0.00004 0.00195 + 57 2S 0.00099 0.00000 0.00003 0.00001 0.00004 + 58 3S 0.00006 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00014 0.00006 0.00034 0.00000 -0.00002 + 60 4PY 0.00001 -0.00001 0.00004 0.00001 0.00000 + 61 4PZ 0.00019 0.00006 -0.00003 0.00000 0.00023 + 62 5PX 0.00005 0.00002 0.00001 0.00000 0.00000 + 63 5PY -0.00002 0.00000 0.00000 -0.00001 0.00001 + 64 5PZ 0.00091 0.00000 0.00002 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00032 + 42 9D 0 0.00000 0.00087 + 43 9D+1 0.00000 0.00000 0.00107 + 44 9D-1 0.00000 0.00000 0.00000 0.00052 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00266 + 46 9D-2 0.00021 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00012 -0.00018 0.00017 0.00035 -0.00103 + 48 2S 0.00001 0.00006 -0.00003 -0.00010 -0.00032 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 -0.00001 0.00000 0.00004 -0.00018 + 51 4PY 0.00000 0.00002 0.00001 0.00003 0.00001 + 52 4PZ 0.00001 -0.00003 -0.00001 0.00000 -0.00004 + 53 5PX 0.00001 0.00000 0.00002 -0.00002 -0.00017 + 54 5PY 0.00000 0.00000 -0.00003 -0.00003 0.00005 + 55 5PZ 0.00000 -0.00002 0.00002 0.00005 -0.00002 + 56 4 H 1S 0.00004 -0.00002 -0.00570 -0.00035 -0.00418 + 57 2S 0.00001 -0.00001 0.00002 0.00002 0.00008 + 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00001 0.00008 -0.00001 -0.00004 0.00059 + 60 4PY 0.00003 -0.00001 -0.00002 0.00009 -0.00010 + 61 4PZ 0.00000 0.00022 0.00038 0.00000 -0.00017 + 62 5PX 0.00000 0.00007 -0.00005 0.00001 -0.00012 + 63 5PY -0.00001 0.00001 0.00001 -0.00010 0.00007 + 64 5PZ 0.00000 0.00002 -0.00006 -0.00002 0.00002 + 46 47 48 49 50 + 46 9D-2 0.00082 + 47 3 H 1S 0.00116 0.42023 + 48 2S 0.00008 0.02322 0.02039 + 49 3S 0.00000 -0.00022 0.00120 0.00027 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00604 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00001 0.00000 0.00000 0.00000 -0.00043 + 54 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 + 55 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S -0.00086 0.00016 -0.00031 0.00040 0.00000 + 57 2S 0.00002 -0.00031 0.00200 0.00011 -0.00016 + 58 3S 0.00000 0.00040 0.00011 -0.00008 0.00000 + 59 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 + 60 4PY 0.00022 -0.00001 -0.00003 0.00000 0.00000 + 61 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 + 62 5PX -0.00002 -0.00059 0.00004 -0.00004 -0.00004 + 63 5PY -0.00016 -0.00038 0.00046 0.00000 -0.00004 + 64 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 4PY 0.00045 + 52 4PZ 0.00000 0.00345 + 53 5PX 0.00000 0.00000 0.00099 + 54 5PY -0.00023 0.00000 0.00000 0.00071 + 55 5PZ 0.00000 -0.00015 0.00000 0.00000 0.00050 + 56 4 H 1S -0.00001 0.00000 -0.00059 -0.00038 0.00000 + 57 2S -0.00003 0.00000 0.00004 0.00046 0.00000 + 58 3S 0.00000 0.00000 -0.00004 0.00000 0.00000 + 59 4PX 0.00000 0.00000 -0.00004 -0.00004 0.00000 + 60 4PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 62 5PX -0.00001 0.00000 0.00001 0.00013 0.00000 + 63 5PY -0.00001 0.00000 0.00013 0.00007 0.00000 + 64 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 4 H 1S 0.42023 + 57 2S 0.02322 0.02039 + 58 3S -0.00022 0.00120 0.00027 + 59 4PX 0.00000 0.00000 0.00000 0.00604 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00045 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 -0.00043 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00023 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 + 61 4PZ 0.00345 + 62 5PX 0.00000 0.00099 + 63 5PY 0.00000 0.00000 0.00071 + 64 5PZ -0.00015 0.00000 0.00000 0.00050 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99917 0.99958 0.99958 0.00000 + 2 2S 0.86143 0.43072 0.43072 0.00000 + 3 3S 0.93900 0.46950 0.46950 0.00000 + 4 4S 0.08565 0.04283 0.04283 0.00000 + 5 5PX 0.99774 0.49887 0.49887 0.00000 + 6 5PY 0.61861 0.30931 0.30931 0.00000 + 7 5PZ 1.10220 0.55110 0.55110 0.00000 + 8 6PX 0.54571 0.27286 0.27286 0.00000 + 9 6PY 0.35787 0.17894 0.17894 0.00000 + 10 6PZ 0.64818 0.32409 0.32409 0.00000 + 11 7PX 0.03227 0.01614 0.01614 0.00000 + 12 7PY 0.00145 0.00072 0.00072 0.00000 + 13 7PZ 0.03898 0.01949 0.01949 0.00000 + 14 8D 0 0.00240 0.00120 0.00120 0.00000 + 15 8D+1 0.00391 0.00196 0.00196 0.00000 + 16 8D-1 0.00214 0.00107 0.00107 0.00000 + 17 8D+2 0.00870 0.00435 0.00435 0.00000 + 18 8D-2 0.00198 0.00099 0.00099 0.00000 + 19 9D 0 0.00101 0.00051 0.00051 0.00000 + 20 9D+1 -0.00455 -0.00227 -0.00227 0.00000 + 21 9D-1 0.00570 0.00285 0.00285 0.00000 + 22 9D+2 -0.00585 -0.00293 -0.00293 0.00000 + 23 9D-2 0.00530 0.00265 0.00265 0.00000 + 24 2 O 1S 1.99917 0.99958 0.99958 0.00000 + 25 2S 0.86143 0.43072 0.43072 0.00000 + 26 3S 0.93900 0.46950 0.46950 0.00000 + 27 4S 0.08565 0.04283 0.04283 0.00000 + 28 5PX 0.99774 0.49887 0.49887 0.00000 + 29 5PY 0.61861 0.30931 0.30931 0.00000 + 30 5PZ 1.10220 0.55110 0.55110 0.00000 + 31 6PX 0.54571 0.27286 0.27286 0.00000 + 32 6PY 0.35787 0.17894 0.17894 0.00000 + 33 6PZ 0.64818 0.32409 0.32409 0.00000 + 34 7PX 0.03227 0.01614 0.01614 0.00000 + 35 7PY 0.00145 0.00072 0.00072 0.00000 + 36 7PZ 0.03898 0.01949 0.01949 0.00000 + 37 8D 0 0.00240 0.00120 0.00120 0.00000 + 38 8D+1 0.00391 0.00196 0.00196 0.00000 + 39 8D-1 0.00214 0.00107 0.00107 0.00000 + 40 8D+2 0.00870 0.00435 0.00435 0.00000 + 41 8D-2 0.00198 0.00099 0.00099 0.00000 + 42 9D 0 0.00101 0.00051 0.00051 0.00000 + 43 9D+1 -0.00455 -0.00227 -0.00227 0.00000 + 44 9D-1 0.00570 0.00285 0.00285 0.00000 + 45 9D+2 -0.00585 -0.00293 -0.00293 0.00000 + 46 9D-2 0.00530 0.00265 0.00265 0.00000 + 47 3 H 1S 0.71831 0.35915 0.35915 0.00000 + 48 2S -0.03079 -0.01540 -0.01540 0.00000 + 49 3S -0.00292 -0.00146 -0.00146 0.00000 + 50 4PX 0.03944 0.01972 0.01972 0.00000 + 51 4PY 0.00635 0.00318 0.00318 0.00000 + 52 4PZ 0.02752 0.01376 0.01376 0.00000 + 53 5PX 0.00264 0.00132 0.00132 0.00000 + 54 5PY -0.01327 -0.00664 -0.00664 0.00000 + 55 5PZ 0.00371 0.00185 0.00185 0.00000 + 56 4 H 1S 0.71831 0.35915 0.35915 0.00000 + 57 2S -0.03079 -0.01540 -0.01540 0.00000 + 58 3S -0.00292 -0.00146 -0.00146 0.00000 + 59 4PX 0.03944 0.01972 0.01972 0.00000 + 60 4PY 0.00635 0.00318 0.00318 0.00000 + 61 4PZ 0.02752 0.01376 0.01376 0.00000 + 62 5PX 0.00264 0.00132 0.00132 0.00000 + 63 5PY -0.01327 -0.00664 -0.00664 0.00000 + 64 5PZ 0.00371 0.00185 0.00185 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 8.034726 -0.035667 0.329244 -0.079286 + 2 O -0.035667 8.034726 -0.079286 0.329244 + 3 H 0.329244 -0.079286 0.499845 0.001182 + 4 H -0.079286 0.329244 0.001182 0.499845 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.249016 0.000000 + 2 O -0.249016 0.000000 + 3 H 0.249016 0.000000 + 4 H 0.249016 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + 2 O 0.000000 0.000000 + Electronic spatial extent (au): = 66.1718 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.9021 Tot= 1.9021 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.5872 YY= -11.3886 ZZ= -11.7198 + XY= 3.0724 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3114 YY= -0.4901 ZZ= -0.8213 + XY= 3.0724 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2084 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.5960 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.0462 XYZ= 1.8198 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.2185 YYYY= -45.1419 ZZZZ= -11.0492 XXXY= 0.4899 + XXXZ= 0.0000 YYYX= 1.3652 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.4311 XXZZ= -3.1783 YYZZ= -10.0034 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1672 + N-N= 3.690322761405D+01 E-N=-4.318877699336D+02 KE= 1.505505075469D+02 + Symmetry A KE= 7.703776292476D+01 + Symmetry B KE= 7.351274462215D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.642194 29.203207 + 2 O -20.641905 29.207300 + 3 O -1.483371 2.603325 + 4 O -1.218840 2.923267 + 5 O -0.718100 1.972701 + 6 O -0.712895 2.057877 + 7 O -0.612887 2.257886 + 8 O -0.518903 2.481762 + 9 O -0.487366 2.567929 + 10 V 0.039105 0.126275 + 11 V 0.049689 0.134101 + 12 V 0.134608 0.497819 + 13 V 0.168430 0.340511 + 14 V 0.199700 0.759777 + 15 V 0.213496 0.378644 + 16 V 0.231759 0.452484 + 17 V 0.233977 0.341866 + 18 V 0.242489 0.401963 + 19 V 0.282765 0.878096 + 20 V 0.314113 2.186117 + 21 V 0.353510 0.516473 + 22 V 0.421220 0.664550 + 23 V 0.425814 0.697852 + 24 V 0.454511 0.560055 + 25 V 0.482055 0.816531 + 26 V 0.499845 0.714477 + 27 V 0.631968 1.351207 + 28 V 0.653126 1.415276 + 29 V 0.843659 1.427381 + 30 V 0.887267 1.501193 + 31 V 1.055915 1.377145 + 32 V 1.064152 1.440381 + 33 V 1.070786 1.486255 + 34 V 1.146295 1.746692 + 35 V 1.179661 1.729415 + 36 V 1.239609 1.923182 + 37 V 1.285904 2.392247 + 38 V 1.312987 2.355828 + 39 V 1.431329 3.092436 + 40 V 1.446072 3.108490 + 41 V 1.517783 2.759940 + 42 V 1.539192 3.157636 + 43 V 1.690307 3.234939 + 44 V 1.771615 3.507578 + 45 V 2.053440 2.496735 + 46 V 2.076209 2.440795 + 47 V 2.129560 3.288970 + 48 V 2.196450 3.075371 + 49 V 2.290496 3.525716 + 50 V 2.403747 4.354047 + 51 V 2.548499 4.845135 + 52 V 2.711548 4.159603 + 53 V 2.856933 3.981874 + 54 V 3.384714 4.583087 + 55 V 3.529749 4.737020 + 56 V 3.546332 4.903394 + 57 V 3.641187 4.988530 + 58 V 3.664134 4.912145 + 59 V 3.669437 4.926795 + 60 V 3.783703 5.096224 + 61 V 3.790172 5.115396 + 62 V 4.068854 5.465250 + 63 V 4.125329 5.642040 + 64 V 4.325457 5.864861 + Total kinetic energy from orbitals= 1.505505075469D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2O2\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\O\O,1,1.44582784\H,1,0.9672488,2,100.44937014\H,2,0.9672488 + ,1,100.44937014,3,112.33679746,0\\Version=ES64L-G09RevD.01\State=1-A\H + F=-150.8018634\MP2=-151.2225395\MP3=-151.2274864\PUHF=-150.8018634\PMP + 2-0=-151.2225395\MP4SDQ=-151.2345272\CCSD=-151.2341037\CCSD(T)=-151.24 + 71974\RMSD=4.668e-09\PG=C02 [X(H2O2)]\\@ + + + YE HAVE SOWN MUCH, AND BRING IN LITTLE. + YE EAT, BUT YE HAVE NOT ENOUGH. + YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. + YE CLOTHE YOU, BUT THERE IS NONE WARM. + AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT + IT INTO A BAG WITH HOLES. + HAGGAI I,6 + Job cpu time: 0 days 0 hours 0 minutes 51.1 seconds. + File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:47:15 2019. diff --git a/G09/Small_core/Molecules/avdz/H2O2.xyz b/G09/Small_core/Molecules/avdz/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Small_core/Molecules/avdz/H2S.inp b/G09/Small_core/Molecules/avdz/H2S.inp new file mode 100644 index 0000000..72eb2d2 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2S.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Small_core/Molecules/avdz/H2S.out b/G09/Small_core/Molecules/avdz/H2S.out new file mode 100644 index 0000000..795c5f4 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2S.out @@ -0,0 +1,1973 @@ + Entering Gaussian System, Link 0=g09 + Input=H2S.inp + Output=H2S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7301.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7302. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:47:15 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.34532 + A 46.20926 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 1 1 + AtmWgt= 31.9720718 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 16.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 1 0 0.971148 0.000000 0.930996 + 3 1 0 -0.971148 0.000000 0.930996 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 H 1.345318 0.000000 + 3 H 1.345318 1.942295 0.000000 + Stoichiometry H2S + Framework group C2V[C2(S),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.103444 + 2 1 0 0.000000 0.971148 -0.827552 + 3 1 0 0.000000 -0.971148 -0.827552 + --------------------------------------------------------------------- + Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 + Leave Link 202 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068 + 0.5070000000D-01 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.195480818068 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.195480818068 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.195480818068 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.195480818068 + 0.3990000000D-01 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.195480818068 + 0.4790000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.195480818068 + 0.1520000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.835203005100 -1.563846544547 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.835203005100 -1.563846544547 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.835203005100 -1.563846544547 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.835203005100 -1.563846544547 + 0.1410000000D+00 0.1000000000D+01 + There are 22 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 13 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 12.8595610991 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 45 RedAO= T EigKep= 1.09D-03 NBF= 20 4 8 13 + NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 + Leave Link 302 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -398.348007930514 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) + (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) + (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) + (A2) (B2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 15:47:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1418816. + IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635 + LenX= 33239635 LenY= 33236985 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -398.680813141523 + DIIS: error= 3.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -398.680813141523 IErMin= 1 ErrMin= 3.23D-02 + ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-02 BMatP= 3.83D-02 + IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.445 Goal= None Shift= 0.000 + GapD= 0.445 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.44D-03 MaxDP=5.99D-02 OVMax= 3.79D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -398.697306555487 Delta-E= -0.016493413964 Rises=F Damp=F + DIIS: error= 2.74D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -398.697306555487 IErMin= 2 ErrMin= 2.74D-03 + ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-04 BMatP= 3.83D-02 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 + Coeff-Com: -0.223D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.217D-01 0.102D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=8.94D-04 MaxDP=1.96D-02 DE=-1.65D-02 OVMax= 1.13D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -398.697971840693 Delta-E= -0.000665285206 Rises=F Damp=F + DIIS: error= 1.46D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -398.697971840693 IErMin= 3 ErrMin= 1.46D-03 + ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 5.64D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 + Coeff-Com: -0.788D-02 0.168D+00 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.777D-02 0.165D+00 0.842D+00 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=1.81D-04 MaxDP=2.71D-03 DE=-6.65D-04 OVMax= 4.11D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -398.698050067642 Delta-E= -0.000078226949 Rises=F Damp=F + DIIS: error= 5.05D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -398.698050067642 IErMin= 4 ErrMin= 5.05D-04 + ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 4.97D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 + Coeff-Com: 0.203D-02-0.105D+00-0.244D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.202D-02-0.104D+00-0.243D+00 0.135D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=8.34D-05 MaxDP=5.99D-04 DE=-7.82D-05 OVMax= 2.00D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -398.698063611078 Delta-E= -0.000013543436 Rises=F Damp=F + DIIS: error= 9.57D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -398.698063611078 IErMin= 5 ErrMin= 9.57D-05 + ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 3.97D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01 + Coeff: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=1.90D-04 DE=-1.35D-05 OVMax= 4.24D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -398.698064041579 Delta-E= -0.000000430501 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -398.698064041579 IErMin= 6 ErrMin= 2.29D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 1.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01 + Coeff: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=3.94D-06 MaxDP=4.10D-05 DE=-4.31D-07 OVMax= 9.39D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -398.698064062862 Delta-E= -0.000000021283 Rises=F Damp=F + DIIS: error= 2.31D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -398.698064062862 IErMin= 7 ErrMin= 2.31D-06 + ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 6.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00 + Coeff-Com: 0.120D+01 + Coeff: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00 + Coeff: 0.120D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=6.44D-07 MaxDP=8.62D-06 DE=-2.13D-08 OVMax= 1.53D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -398.698064063468 Delta-E= -0.000000000606 Rises=F Damp=F + DIIS: error= 5.33D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -398.698064063468 IErMin= 8 ErrMin= 5.33D-07 + ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 1.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01 + Coeff-Com: -0.502D+00 0.145D+01 + Coeff: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01 + Coeff: -0.502D+00 0.145D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=2.15D-06 DE=-6.06D-10 OVMax= 3.88D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -398.698064063499 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 7.21D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -398.698064063499 IErMin= 9 ErrMin= 7.21D-08 + ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 8.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02 + Coeff-Com: 0.769D-01-0.332D+00 0.126D+01 + Coeff: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02 + Coeff: 0.769D-01-0.332D+00 0.126D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=2.67D-08 MaxDP=2.36D-07 DE=-3.15D-11 OVMax= 5.18D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -398.698064063500 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.65D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -398.698064063500 IErMin=10 ErrMin= 8.65D-09 + ErrMax= 8.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-15 BMatP= 1.33D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02 + Coeff-Com: -0.179D-01 0.825D-01-0.366D+00 0.130D+01 + Coeff: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02 + Coeff: -0.179D-01 0.825D-01-0.366D+00 0.130D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=2.56D-09 MaxDP=2.37D-08 DE=-4.55D-13 OVMax= 4.68D-08 + + SCF Done: E(ROHF) = -398.698064063 A.U. after 10 cycles + NFock= 10 Conv=0.26D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.986107514172D+02 PE=-9.749965739822D+02 EE= 1.648281974025D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:47:16 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.12D-06 + Largest core mixing into a valence orbital is 5.59D-06 + Largest valence mixing into a core orbital is 7.12D-06 + Largest core mixing into a valence orbital is 5.59D-06 + Range of M.O.s used for correlation: 2 45 + NBasis= 45 NAE= 9 NBE= 9 NFC= 1 NFV= 0 + NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 + + **** Warning!!: The largest alpha MO coefficient is 0.13309734D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13309734D+02 + + Singles contribution to E2= -0.1448588920D-15 + Leave Link 801 at Fri Apr 5 15:47:17 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33334830 + LASXX= 75782 LTotXX= 75782 LenRXX= 160862 + LTotAB= 85080 MaxLAS= 295680 LenRXY= 0 + NonZer= 236644 LenScr= 720896 LnRSAI= 295680 + LnScr1= 786432 LExtra= 0 Total= 1963870 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 33334830 + LASXX= 75782 LTotXX= 75782 LenRXX= 132846 + LTotAB= 57064 MaxLAS= 295680 LenRXY= 0 + NonZer= 208628 LenScr= 720896 LnRSAI= 295680 + LnScr1= 786432 LExtra= 0 Total= 1935854 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8069413422D-02 E2= -0.1829490716D-01 + alpha-beta T2 = 0.5294626927D-01 E2= -0.1270071114D+00 + beta-beta T2 = 0.8069413422D-02 E2= -0.1829490716D-01 + ANorm= 0.1033965713D+01 + E2 = -0.1635969258D+00 EUMP2 = -0.39886166098925D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.39869806406D+03 E(PMP2)= -0.39886166099D+03 + Leave Link 804 at Fri Apr 5 15:47:17 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.23982328D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.7546959D-02 conv= 1.00D-05. + RLE energy= -0.1597672944 + E3= -0.20060900D-01 EROMP3= -0.39888172189D+03 + E4(SDQ)= -0.16947557D-02 ROMP4(SDQ)= -0.39888341665D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15967550 E(Corr)= -398.85773956 + NORM(A)= 0.10321332D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.1692122D-01 conv= 1.00D-05. + RLE energy= -0.1644387637 + DE(Corr)= -0.17940367 E(CORR)= -398.87746773 Delta=-1.97D-02 + NORM(A)= 0.10341713D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.7781194D-01 conv= 1.00D-05. + RLE energy= -0.1757453527 + DE(Corr)= -0.18043640 E(CORR)= -398.87850047 Delta=-1.03D-03 + NORM(A)= 0.10399678D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 8.4207605D-02 conv= 1.00D-05. + RLE energy= -0.1848124661 + DE(Corr)= -0.18307500 E(CORR)= -398.88113907 Delta=-2.64D-03 + NORM(A)= 0.10455492D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.0672127D-03 conv= 1.00D-05. + RLE energy= -0.1851331855 + DE(Corr)= -0.18529887 E(CORR)= -398.88336293 Delta=-2.22D-03 + NORM(A)= 0.10458001D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.8428927D-03 conv= 1.00D-05. + RLE energy= -0.1854508865 + DE(Corr)= -0.18537518 E(CORR)= -398.88343925 Delta=-7.63D-05 + NORM(A)= 0.10460143D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.4938987D-04 conv= 1.00D-05. + RLE energy= -0.1854502150 + DE(Corr)= -0.18545037 E(CORR)= -398.88351444 Delta=-7.52D-05 + NORM(A)= 0.10460158D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 7.2829372D-05 conv= 1.00D-05. + RLE energy= -0.1854502376 + DE(Corr)= -0.18545041 E(CORR)= -398.88351447 Delta=-3.41D-08 + NORM(A)= 0.10460157D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.3430689D-05 conv= 1.00D-05. + RLE energy= -0.1854500839 + DE(Corr)= -0.18545011 E(CORR)= -398.88351418 Delta= 2.94D-07 + NORM(A)= 0.10460157D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 8.9559147D-06 conv= 1.00D-05. + RLE energy= -0.1854501678 + DE(Corr)= -0.18545015 E(CORR)= -398.88351421 Delta=-3.87D-08 + NORM(A)= 0.10460158D+01 + CI/CC converged in 10 iterations to DelEn=-3.87D-08 Conv= 1.00D-07 ErrA1= 8.96D-06 Conv= 1.00D-05 + Largest amplitude= 3.34D-02 + Time for triples= 11.21 seconds. + T4(CCSD)= -0.52121068D-02 + T5(CCSD)= 0.93172364D-04 + CCSD(T)= -0.39888863315D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:48:21 2019, MaxMem= 33554432 cpu: 15.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) + (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) + (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) + (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228 + Alpha occ. eigenvalues -- -0.98257 -0.58798 -0.50095 -0.38480 + Alpha virt. eigenvalues -- 0.03435 0.06177 0.11229 0.11956 0.12483 + Alpha virt. eigenvalues -- 0.17687 0.20918 0.24088 0.27686 0.31395 + Alpha virt. eigenvalues -- 0.31933 0.41588 0.46604 0.48038 0.53558 + Alpha virt. eigenvalues -- 0.53644 0.54055 0.57609 0.60453 0.84012 + Alpha virt. eigenvalues -- 0.87009 0.87208 0.89455 1.12543 1.14798 + Alpha virt. eigenvalues -- 1.16703 1.17547 1.26031 1.39729 1.61486 + Alpha virt. eigenvalues -- 1.84467 1.84911 1.89818 2.00171 2.35670 + Alpha virt. eigenvalues -- 2.43796 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228 + 1 1 S 1S 1.00127 -0.27472 0.00000 -0.00193 0.00000 + 2 2S -0.00432 1.03778 0.00000 0.00683 0.00000 + 3 3S 0.00119 0.04258 0.00000 -0.00195 0.00000 + 4 4S -0.00248 -0.04874 0.00000 0.00365 0.00000 + 5 5S -0.00050 -0.00843 0.00000 0.00145 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99691 + 7 6PY 0.00000 0.00000 0.99605 0.00000 0.00000 + 8 6PZ -0.00006 -0.00611 0.00000 0.99634 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00924 + 10 7PY 0.00000 0.00000 0.01222 0.00000 0.00000 + 11 7PZ -0.00006 -0.00255 0.00000 0.01102 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 13 8PY 0.00000 0.00000 -0.00557 0.00000 0.00000 + 14 8PZ 0.00085 0.01628 0.00000 -0.00268 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 16 9PY 0.00000 0.00000 -0.00006 0.00000 0.00000 + 17 9PZ 0.00010 0.00183 0.00000 -0.00022 0.00000 + 18 10D 0 0.00001 0.00029 0.00000 -0.00057 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00039 + 20 10D-1 0.00000 0.00000 -0.00082 0.00000 0.00000 + 21 10D+2 -0.00003 -0.00084 0.00000 0.00003 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00007 -0.00154 0.00000 0.00082 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00025 + 25 11D-1 0.00000 0.00000 0.00194 0.00000 0.00000 + 26 11D+2 0.00018 0.00348 0.00000 -0.00023 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00002 0.00055 0.00044 -0.00057 0.00000 + 29 2S 0.00111 0.02065 0.00531 -0.00205 0.00000 + 30 3S 0.00006 0.00100 -0.00024 -0.00018 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 32 4PY 0.00003 0.00047 0.00002 0.00015 0.00000 + 33 4PZ -0.00004 -0.00061 0.00006 -0.00018 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 35 5PY -0.00032 -0.00574 -0.00121 0.00060 0.00000 + 36 5PZ 0.00032 0.00566 0.00131 -0.00014 0.00000 + 37 3 H 1S 0.00002 0.00055 -0.00044 -0.00057 0.00000 + 38 2S 0.00111 0.02065 -0.00531 -0.00205 0.00000 + 39 3S 0.00006 0.00100 0.00024 -0.00018 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 41 4PY -0.00003 -0.00047 0.00002 -0.00015 0.00000 + 42 4PZ -0.00004 -0.00061 -0.00006 -0.00018 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 5PY 0.00032 0.00574 -0.00121 -0.00060 0.00000 + 45 5PZ 0.00032 0.00566 -0.00131 -0.00014 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.98257 -0.58798 -0.50095 -0.38480 0.03435 + 1 1 S 1S 0.07075 0.00000 0.02920 0.00000 0.01171 + 2 2S -0.26164 0.00000 -0.11108 0.00000 -0.05526 + 3 3S 0.44920 0.00000 0.19749 0.00000 0.06404 + 4 4S 0.41758 0.00000 0.33515 0.00000 0.54122 + 5 5S 0.01039 0.00000 0.05695 0.00000 2.29730 + 6 6PX 0.00000 0.00000 0.00000 -0.24655 0.00000 + 7 6PY 0.00000 -0.19204 0.00000 0.00000 0.00000 + 8 6PZ 0.04102 0.00000 -0.20940 0.00000 0.02790 + 9 7PX 0.00000 0.00000 0.00000 0.57556 0.00000 + 10 7PY 0.00000 0.41785 0.00000 0.00000 0.00000 + 11 7PZ -0.07263 0.00000 0.46866 0.00000 -0.05409 + 12 8PX 0.00000 0.00000 0.00000 0.50503 0.00000 + 13 8PY 0.00000 0.24115 0.00000 0.00000 0.00000 + 14 8PZ -0.02065 0.00000 0.33080 0.00000 -0.47162 + 15 9PX 0.00000 0.00000 0.00000 0.05372 0.00000 + 16 9PY 0.00000 -0.02417 0.00000 0.00000 0.00000 + 17 9PZ -0.00067 0.00000 0.01118 0.00000 -0.61484 + 18 10D 0 0.00711 0.00000 -0.02272 0.00000 -0.00273 + 19 10D+1 0.00000 0.00000 0.00000 -0.01580 0.00000 + 20 10D-1 0.00000 -0.08386 0.00000 0.00000 0.00000 + 21 10D+2 -0.01286 0.00000 0.02626 0.00000 0.00585 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00411 0.00000 -0.01334 0.00000 0.05700 + 24 11D+1 0.00000 0.00000 0.00000 -0.00581 0.00000 + 25 11D-1 0.00000 -0.01069 0.00000 0.00000 0.00000 + 26 11D+2 0.00399 0.00000 0.01088 0.00000 -0.08143 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.18367 0.31002 -0.21259 0.00000 -0.01178 + 29 2S 0.01469 0.12421 -0.09787 0.00000 -0.64945 + 30 3S 0.00158 0.03572 -0.00822 0.00000 -1.31106 + 31 4PX 0.00000 0.00000 0.00000 0.01861 0.00000 + 32 4PY -0.01956 -0.01095 0.01686 0.00000 -0.00507 + 33 4PZ 0.01727 0.02039 -0.00418 0.00000 0.00550 + 34 5PX 0.00000 0.00000 0.00000 0.01896 0.00000 + 35 5PY 0.00060 -0.00106 0.00489 0.00000 0.14500 + 36 5PZ -0.00415 0.00526 -0.00057 0.00000 -0.12501 + 37 3 H 1S 0.18367 -0.31002 -0.21259 0.00000 -0.01178 + 38 2S 0.01469 -0.12421 -0.09787 0.00000 -0.64945 + 39 3S 0.00158 -0.03572 -0.00822 0.00000 -1.31106 + 40 4PX 0.00000 0.00000 0.00000 0.01861 0.00000 + 41 4PY 0.01956 -0.01095 -0.01686 0.00000 0.00507 + 42 4PZ 0.01727 -0.02039 -0.00418 0.00000 0.00550 + 43 5PX 0.00000 0.00000 0.00000 0.01896 0.00000 + 44 5PY -0.00060 -0.00106 -0.00489 0.00000 -0.14500 + 45 5PZ -0.00415 -0.00526 -0.00057 0.00000 -0.12501 + 11 12 13 14 15 + (B2)--V (A1)--V (B2)--V (B1)--V (A1)--V + Eigenvalues -- 0.06177 0.11229 0.11956 0.12483 0.17687 + 1 1 S 1S 0.00000 -0.00576 0.00000 0.00000 -0.03074 + 2 2S 0.00000 0.04655 0.00000 0.00000 0.05667 + 3 3S 0.00000 -0.00176 0.00000 0.00000 -0.31047 + 4 4S 0.00000 -0.40816 0.00000 0.00000 0.94973 + 5 5S 0.00000 -0.94996 0.00000 0.00000 5.89282 + 6 6PX 0.00000 0.00000 0.00000 0.07104 0.00000 + 7 6PY 0.04467 0.00000 -0.04193 0.00000 0.00000 + 8 6PZ 0.00000 0.04716 0.00000 0.00000 -0.05806 + 9 7PX 0.00000 0.00000 0.00000 -0.14241 0.00000 + 10 7PY -0.11396 0.00000 0.07534 0.00000 0.00000 + 11 7PZ 0.00000 -0.10130 0.00000 0.00000 0.18427 + 12 8PX 0.00000 0.00000 0.00000 -0.44928 0.00000 + 13 8PY -0.03844 0.00000 1.02664 0.00000 0.00000 + 14 8PZ 0.00000 -0.06891 0.00000 0.00000 -1.25680 + 15 9PX 0.00000 0.00000 0.00000 1.26259 0.00000 + 16 9PY -1.05669 0.00000 2.29283 0.00000 0.00000 + 17 9PZ 0.00000 1.55680 0.00000 0.00000 -1.19733 + 18 10D 0 0.00000 0.02855 0.00000 0.00000 -0.01305 + 19 10D+1 0.00000 0.00000 0.00000 0.01805 0.00000 + 20 10D-1 -0.00656 0.00000 0.11415 0.00000 0.00000 + 21 10D+2 0.00000 -0.01987 0.00000 0.00000 0.00852 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.12841 0.00000 0.00000 0.18974 + 24 11D+1 0.00000 0.00000 0.00000 -0.07095 0.00000 + 25 11D-1 -0.00576 0.00000 -0.35589 0.00000 0.00000 + 26 11D+2 0.00000 0.02727 0.00000 0.00000 -0.33522 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00208 0.03353 -0.14406 0.00000 0.05423 + 29 2S -0.07579 0.61276 -1.80988 0.00000 -1.97836 + 30 3S 3.17277 0.29843 -2.05033 0.00000 -1.67129 + 31 4PX 0.00000 0.00000 0.00000 0.00604 0.00000 + 32 4PY 0.00779 -0.00719 0.00696 0.00000 0.01725 + 33 4PZ -0.01084 0.01041 0.00323 0.00000 -0.00439 + 34 5PX 0.00000 0.00000 0.00000 -0.10163 0.00000 + 35 5PY -0.01353 -0.08192 0.25315 0.00000 0.62772 + 36 5PZ 0.01251 -0.04325 -0.28916 0.00000 -0.54209 + 37 3 H 1S 0.00208 0.03353 0.14406 0.00000 0.05423 + 38 2S 0.07579 0.61276 1.80988 0.00000 -1.97836 + 39 3S -3.17277 0.29843 2.05033 0.00000 -1.67129 + 40 4PX 0.00000 0.00000 0.00000 0.00604 0.00000 + 41 4PY 0.00779 0.00719 0.00696 0.00000 -0.01725 + 42 4PZ 0.01084 0.01041 -0.00323 0.00000 -0.00439 + 43 5PX 0.00000 0.00000 0.00000 -0.10163 0.00000 + 44 5PY -0.01353 0.08192 0.25315 0.00000 -0.62772 + 45 5PZ -0.01251 -0.04325 0.28916 0.00000 -0.54209 + 16 17 18 19 20 + (B2)--V (A1)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 0.20918 0.24088 0.27686 0.31395 0.31933 + 1 1 S 1S 0.00000 0.00569 0.00122 0.00000 0.00000 + 2 2S 0.00000 -0.05388 -0.01652 0.00000 0.00000 + 3 3S 0.00000 -0.00881 -0.00982 0.00000 0.00000 + 4 4S 0.00000 0.61133 0.06388 0.00000 0.00000 + 5 5S 0.00000 3.25539 1.21238 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.03462 + 7 6PY -0.14790 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.08643 0.05059 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.06266 + 10 7PY 0.34742 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.17196 -0.08493 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.68932 + 13 8PY -0.08242 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 -1.11687 -0.91232 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.24998 + 16 9PY -2.12341 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -0.64255 -0.50831 0.00000 0.00000 + 18 10D 0 0.00000 0.00666 -0.13025 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.12112 + 20 10D-1 0.05863 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.10784 -0.03943 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.12334 0.00000 + 23 11D 0 0.00000 -0.02732 0.06465 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.24219 + 25 11D-1 0.48414 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.04679 0.06974 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.26267 0.00000 + 28 2 H 1S -0.14615 -0.14458 -0.03173 0.00000 0.00000 + 29 2S 0.75372 -1.85752 -0.70583 0.00000 0.00000 + 30 3S 2.85633 -0.50639 -0.16814 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 -0.00647 -0.00787 + 32 4PY 0.00324 0.00811 0.00562 0.00000 0.00000 + 33 4PZ 0.00435 -0.00986 -0.00339 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.65809 0.71207 + 35 5PY -0.41613 -0.07549 0.44394 0.00000 0.00000 + 36 5PZ 0.51331 -0.21873 0.56620 0.00000 0.00000 + 37 3 H 1S 0.14615 -0.14458 -0.03173 0.00000 0.00000 + 38 2S -0.75372 -1.85752 -0.70583 0.00000 0.00000 + 39 3S -2.85633 -0.50639 -0.16814 0.00000 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00647 -0.00787 + 41 4PY 0.00324 -0.00811 -0.00562 0.00000 0.00000 + 42 4PZ -0.00435 -0.00986 -0.00339 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 -0.65809 0.71207 + 44 5PY -0.41613 0.07549 -0.44394 0.00000 0.00000 + 45 5PZ -0.51331 -0.21873 0.56620 0.00000 0.00000 + 21 22 23 24 25 + (B2)--V (A1)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.41588 0.46604 0.48038 0.53558 0.53644 + 1 1 S 1S 0.00000 -0.00352 0.00000 0.00552 0.00000 + 2 2S 0.00000 -0.00654 0.00000 -0.20350 0.00000 + 3 3S 0.00000 -0.05748 0.00000 -0.24026 0.00000 + 4 4S 0.00000 -0.36646 0.00000 4.84914 0.00000 + 5 5S 0.00000 3.08823 0.00000 3.70149 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.07320 + 7 6PY 0.03267 0.00000 -0.03639 0.00000 0.00000 + 8 6PZ 0.00000 0.05038 0.00000 0.05488 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.20041 + 10 7PY -0.02542 0.00000 0.03638 0.00000 0.00000 + 11 7PZ 0.00000 -0.13503 0.00000 -0.11246 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -1.04860 + 13 8PY -2.69951 0.00000 2.84461 0.00000 0.00000 + 14 8PZ 0.00000 -0.48772 0.00000 -3.19416 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.57407 + 16 9PY -1.27701 0.00000 0.50361 0.00000 0.00000 + 17 9PZ 0.00000 -1.17642 0.00000 -0.95171 0.00000 + 18 10D 0 0.00000 0.05392 0.00000 0.06273 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.05813 + 20 10D-1 0.11102 0.00000 0.06571 0.00000 0.00000 + 21 10D+2 0.00000 -0.09055 0.00000 0.00576 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.58691 0.00000 1.52347 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.47668 + 25 11D-1 1.57154 0.00000 -0.12673 0.00000 0.00000 + 26 11D+2 0.00000 -0.92905 0.00000 0.27802 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.18343 0.10566 -0.05834 0.02383 0.00000 + 29 2S 4.13661 -1.71923 -2.47509 -3.82655 0.00000 + 30 3S 0.23304 -0.44842 -0.54598 -0.68376 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 -0.02853 + 32 4PY -0.01496 0.01027 0.00716 -0.00371 0.00000 + 33 4PZ 0.01274 -0.00955 0.02081 -0.00743 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 1.32967 + 35 5PY -0.12312 -0.25691 0.25807 1.86656 0.00000 + 36 5PZ 0.92181 0.33765 -1.89445 -0.43389 0.00000 + 37 3 H 1S 0.18343 0.10566 0.05834 0.02383 0.00000 + 38 2S -4.13661 -1.71923 2.47509 -3.82655 0.00000 + 39 3S -0.23304 -0.44842 0.54598 -0.68376 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 -0.02853 + 41 4PY -0.01496 -0.01027 0.00716 0.00371 0.00000 + 42 4PZ -0.01274 -0.00955 -0.02081 -0.00743 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 1.32967 + 44 5PY -0.12312 0.25691 0.25807 -1.86656 0.00000 + 45 5PZ -0.92181 0.33765 1.89445 -0.43389 0.00000 + 26 27 28 29 30 + (A2)--V (A1)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.54055 0.57609 0.60453 0.84012 0.87009 + 1 1 S 1S 0.00000 0.02228 0.00000 -0.03161 0.00000 + 2 2S 0.00000 -0.28305 0.00000 -0.09906 0.00000 + 3 3S 0.00000 -0.13510 0.00000 -0.57790 0.00000 + 4 4S 0.00000 6.91389 0.00000 2.82905 0.00000 + 5 5S 0.00000 5.12973 0.00000 1.52289 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.30569 + 7 6PY 0.00000 0.00000 0.07660 0.00000 0.00000 + 8 6PZ 0.00000 0.02098 0.00000 -0.13561 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -1.32972 + 10 7PY 0.00000 0.00000 -0.11627 0.00000 0.00000 + 11 7PZ 0.00000 -0.01474 0.00000 0.46613 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 2.11888 + 13 8PY 0.00000 0.00000 -8.79780 0.00000 0.00000 + 14 8PZ 0.00000 -3.36571 0.00000 -1.26471 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.37011 + 16 9PY 0.00000 0.00000 -1.06471 0.00000 0.00000 + 17 9PZ 0.00000 -0.55278 0.00000 -0.31658 0.00000 + 18 10D 0 0.00000 -0.04612 0.00000 0.06277 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.09187 + 20 10D-1 0.00000 0.00000 -0.06092 0.00000 0.00000 + 21 10D+2 0.00000 -0.02867 0.00000 -0.42278 0.00000 + 22 10D-2 0.05149 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.63106 0.00000 -0.24574 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.45622 + 25 11D-1 0.00000 0.00000 2.90994 0.00000 0.00000 + 26 11D+2 0.00000 -1.33198 0.00000 0.28780 0.00000 + 27 11D-2 1.49108 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.09667 -0.02103 0.81918 0.00000 + 29 2S 0.00000 -5.36284 12.78998 -2.48876 0.00000 + 30 3S 0.00000 -0.93202 0.89962 -0.10578 0.00000 + 31 4PX 0.02248 0.00000 0.00000 0.00000 -0.02932 + 32 4PY 0.00000 0.00511 0.02931 0.13227 0.00000 + 33 4PZ 0.00000 0.02359 0.00717 -0.02976 0.00000 + 34 5PX -1.28224 0.00000 0.00000 0.00000 -0.56523 + 35 5PY 0.00000 1.22329 -4.69338 0.35520 0.00000 + 36 5PZ 0.00000 -2.28469 3.29247 -0.59877 0.00000 + 37 3 H 1S 0.00000 -0.09667 0.02103 0.81918 0.00000 + 38 2S 0.00000 -5.36284 -12.78998 -2.48876 0.00000 + 39 3S 0.00000 -0.93202 -0.89962 -0.10578 0.00000 + 40 4PX -0.02248 0.00000 0.00000 0.00000 -0.02932 + 41 4PY 0.00000 -0.00511 0.02931 -0.13227 0.00000 + 42 4PZ 0.00000 0.02359 -0.00717 -0.02976 0.00000 + 43 5PX 1.28224 0.00000 0.00000 0.00000 -0.56523 + 44 5PY 0.00000 -1.22329 -4.69338 -0.35520 0.00000 + 45 5PZ 0.00000 -2.28469 -3.29247 -0.59877 0.00000 + 31 32 33 34 35 + (B2)--V (A1)--V (A2)--V (B1)--V (A1)--V + Eigenvalues -- 0.87208 0.89455 1.12543 1.14798 1.16703 + 1 1 S 1S 0.00000 -0.03551 0.00000 0.00000 -0.02396 + 2 2S 0.00000 -0.02950 0.00000 0.00000 -0.11391 + 3 3S 0.00000 -0.54213 0.00000 0.00000 -0.50774 + 4 4S 0.00000 0.47847 0.00000 0.00000 2.04046 + 5 5S 0.00000 -2.11118 0.00000 0.00000 -0.09074 + 6 6PX 0.00000 0.00000 0.00000 0.01721 0.00000 + 7 6PY -0.22773 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.26385 0.00000 0.00000 0.03171 + 9 7PX 0.00000 0.00000 0.00000 -0.12170 0.00000 + 10 7PY 0.88327 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -1.20210 0.00000 0.00000 -0.20871 + 12 8PX 0.00000 0.00000 0.00000 0.58853 0.00000 + 13 8PY -2.43347 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 2.49677 0.00000 0.00000 0.26377 + 15 9PX 0.00000 0.00000 0.00000 0.05528 0.00000 + 16 9PY 0.82000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.11896 0.00000 0.00000 0.11864 + 18 10D 0 0.00000 -0.21018 0.00000 0.00000 1.07080 + 19 10D+1 0.00000 0.00000 0.00000 1.18041 0.00000 + 20 10D-1 0.44327 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 -0.02082 0.00000 0.00000 0.43304 + 22 10D-2 0.00000 0.00000 1.15993 0.00000 0.00000 + 23 11D 0 0.00000 -0.57725 0.00000 0.00000 -1.51630 + 24 11D+1 0.00000 0.00000 0.00000 -1.16253 0.00000 + 25 11D-1 -0.44625 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.23463 0.00000 0.00000 -0.67583 + 27 11D-2 0.00000 0.00000 -1.04432 0.00000 0.00000 + 28 2 H 1S -0.62821 0.26012 0.00000 0.00000 0.16507 + 29 2S 2.76371 1.04038 0.00000 0.00000 -0.79067 + 30 3S -1.09643 0.30690 0.00000 0.00000 0.03976 + 31 4PX 0.00000 0.00000 0.17562 -0.15898 0.00000 + 32 4PY -0.05933 -0.03248 0.00000 0.00000 -0.10920 + 33 4PZ 0.12038 0.05981 0.00000 0.00000 -0.15291 + 34 5PX 0.00000 0.00000 0.20506 -0.35330 0.00000 + 35 5PY -0.92364 -0.24395 0.00000 0.00000 -0.05832 + 36 5PZ 0.59352 -0.39802 0.00000 0.00000 -0.79388 + 37 3 H 1S 0.62821 0.26012 0.00000 0.00000 0.16507 + 38 2S -2.76371 1.04038 0.00000 0.00000 -0.79067 + 39 3S 1.09643 0.30690 0.00000 0.00000 0.03976 + 40 4PX 0.00000 0.00000 -0.17562 -0.15898 0.00000 + 41 4PY -0.05933 0.03248 0.00000 0.00000 0.10920 + 42 4PZ -0.12038 0.05981 0.00000 0.00000 -0.15291 + 43 5PX 0.00000 0.00000 -0.20506 -0.35330 0.00000 + 44 5PY -0.92364 0.24395 0.00000 0.00000 0.05832 + 45 5PZ -0.59352 -0.39802 0.00000 0.00000 -0.79388 + 36 37 38 39 40 + (B2)--V (A1)--V (B2)--V (A1)--V (B2)--V + Eigenvalues -- 1.17547 1.26031 1.39729 1.61486 1.84467 + 1 1 S 1S 0.00000 -0.02977 0.00000 -0.14230 0.00000 + 2 2S 0.00000 -0.19376 0.00000 -0.96511 0.00000 + 3 3S 0.00000 -0.70684 0.00000 -3.47616 0.00000 + 4 4S 0.00000 3.29557 0.00000 13.30973 0.00000 + 5 5S 0.00000 2.87787 0.00000 3.50042 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY -0.18917 0.00000 0.08833 0.00000 -0.02465 + 8 6PZ 0.00000 -0.05912 0.00000 -0.04423 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 1.09535 0.00000 -0.62006 0.00000 0.28092 + 11 7PZ 0.00000 0.28198 0.00000 0.37543 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY -8.65868 0.00000 5.84682 0.00000 -3.70124 + 14 8PZ 0.00000 -1.97865 0.00000 -5.86772 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY -0.68861 0.00000 0.07607 0.00000 0.03055 + 17 9PZ 0.00000 -0.74281 0.00000 -0.59838 0.00000 + 18 10D 0 0.00000 -0.51091 0.00000 -0.15843 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 -0.72260 0.00000 -0.89469 0.00000 -0.04340 + 21 10D+2 0.00000 1.03103 0.00000 -0.35800 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.52986 0.00000 0.84191 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 3.63305 0.00000 -1.59496 0.00000 1.41634 + 26 11D+2 0.00000 -1.09328 0.00000 -0.88134 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.41551 0.37607 -0.99454 -0.70229 0.29379 + 29 2S 9.47525 -3.09148 -5.47717 -6.63808 4.46544 + 30 3S 0.06692 -0.40591 -0.05652 -0.46472 -0.07762 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.14956 0.09599 0.03975 -0.03042 0.62466 + 33 4PZ 0.09051 -0.08420 0.12336 -0.23686 0.53405 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -2.07720 0.44960 1.48761 2.09356 -1.70910 + 36 5PZ 2.35766 -0.44130 -1.87584 -1.62414 0.77220 + 37 3 H 1S -0.41551 0.37607 0.99454 -0.70229 -0.29379 + 38 2S -9.47525 -3.09148 5.47717 -6.63808 -4.46544 + 39 3S -0.06692 -0.40591 0.05652 -0.46472 0.07762 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.14956 -0.09599 0.03975 0.03042 0.62466 + 42 4PZ -0.09051 -0.08420 -0.12336 -0.23686 -0.53405 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -2.07720 -0.44960 1.48761 -2.09356 -1.70910 + 45 5PZ -2.35766 -0.44130 1.87584 -1.62414 -0.77220 + 41 42 43 44 45 + (A2)--V (B1)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.84911 1.89818 2.00171 2.35670 2.43796 + 1 1 S 1S 0.00000 0.00000 -0.05790 0.02227 0.00000 + 2 2S 0.00000 0.00000 -0.34226 -0.20271 0.00000 + 3 3S 0.00000 0.00000 -1.35261 0.06101 0.00000 + 4 4S 0.00000 0.00000 4.91101 1.88278 0.00000 + 5 5S 0.00000 0.00000 1.65608 0.36587 0.00000 + 6 6PX 0.00000 0.05206 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.21338 + 8 6PZ 0.00000 0.00000 -0.02696 0.16977 0.00000 + 9 7PX 0.00000 -0.18123 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 1.07705 + 11 7PZ 0.00000 0.00000 0.26319 -0.78959 0.00000 + 12 8PX 0.00000 0.29366 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -1.39651 + 14 8PZ 0.00000 0.00000 -2.27074 -0.85264 0.00000 + 15 9PX 0.00000 0.22213 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.39522 + 17 9PZ 0.00000 0.00000 -0.12576 -0.10839 0.00000 + 18 10D 0 0.00000 0.00000 0.44841 0.37031 0.00000 + 19 10D+1 0.00000 0.49911 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.20429 + 21 10D+2 0.00000 0.00000 0.34856 -0.47658 0.00000 + 22 10D-2 -0.55240 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.12317 0.10993 0.00000 + 24 11D+1 0.00000 -0.33175 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.75455 + 26 11D+2 0.00000 0.00000 -0.57279 -0.06655 0.00000 + 27 11D-2 0.42279 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 -0.23963 -0.53706 -0.51686 + 29 2S 0.00000 0.00000 -2.60231 -1.00362 1.78835 + 30 3S 0.00000 0.00000 -0.24514 0.03514 0.47601 + 31 4PX 0.81017 0.82472 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.41299 0.91823 0.72690 + 33 4PZ 0.00000 0.00000 0.70963 -0.52037 -0.83855 + 34 5PX -0.59350 -0.53698 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.53727 0.02276 -0.62548 + 36 5PZ 0.00000 0.00000 -0.95889 -0.07056 0.66464 + 37 3 H 1S 0.00000 0.00000 -0.23963 -0.53706 0.51686 + 38 2S 0.00000 0.00000 -2.60231 -1.00362 -1.78835 + 39 3S 0.00000 0.00000 -0.24514 0.03514 -0.47601 + 40 4PX -0.81017 0.82472 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00000 -0.41299 -0.91823 0.72690 + 42 4PZ 0.00000 0.00000 0.70963 -0.52037 0.83855 + 43 5PX 0.59350 -0.53698 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 -0.53727 -0.02276 -0.62548 + 45 5PZ 0.00000 0.00000 -0.95889 -0.07056 -0.66464 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08388 + 2 2S -0.31119 1.15785 + 3 3S 0.02704 -0.09530 0.24261 + 4 4S 0.05023 -0.19704 0.25168 0.28910 + 5 5S 0.00421 -0.01778 0.01555 0.02384 0.00342 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00351 0.01300 -0.02514 -0.04912 -0.01000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00916 -0.03562 0.05980 0.12691 0.02597 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00458 -0.01447 0.05675 0.10144 0.01848 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00012 0.00083 0.00199 0.00338 0.00061 + 18 10D 0 -0.00023 0.00096 -0.00128 -0.00466 -0.00122 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00005 -0.00042 -0.00063 0.00347 0.00137 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00033 0.00097 -0.00455 -0.00611 -0.00079 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00018 0.00136 0.00409 0.00514 0.00063 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020 + 29 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560 + 30 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00099 0.00373 -0.00544 -0.00254 0.00075 + 33 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00144 -0.00665 0.00099 0.00217 0.00033 + 36 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012 + 37 3 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020 + 38 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560 + 39 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00099 -0.00373 0.00544 0.00254 -0.00075 + 42 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00144 0.00665 -0.00099 -0.00217 -0.00033 + 45 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012 + 6 7 8 9 10 + 6 6PX 1.05461 + 7 6PY 0.00000 1.02898 + 8 6PZ 0.00000 0.00000 1.03826 + 9 7PX -0.13269 0.00000 0.00000 0.33135 + 10 7PY 0.00000 -0.06807 0.00000 0.00000 0.17475 + 11 7PZ 0.00000 0.00000 -0.09012 0.00000 0.00000 + 12 8PX -0.12461 0.00000 0.00000 0.29067 0.00000 + 13 8PY 0.00000 -0.05186 0.00000 0.00000 0.10070 + 14 8PZ 0.00000 0.00000 -0.07289 0.00000 0.00000 + 15 9PX -0.01327 0.00000 0.00000 0.03092 0.00000 + 16 9PY 0.00000 0.00459 0.00000 0.00000 -0.01010 + 17 9PZ 0.00000 0.00000 -0.00260 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00448 0.00000 0.00000 + 19 10D+1 0.00351 0.00000 0.00000 -0.00909 0.00000 + 20 10D-1 0.00000 0.01529 0.00000 0.00000 -0.03505 + 21 10D+2 0.00000 0.00000 -0.00599 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00345 0.00000 0.00000 + 24 11D+1 0.00169 0.00000 0.00000 -0.00334 0.00000 + 25 11D-1 0.00000 0.00399 0.00000 0.00000 -0.00444 + 26 11D+2 0.00000 0.00000 -0.00237 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.05909 0.05148 0.00000 0.12955 + 29 2S 0.00000 -0.01856 0.01892 0.00000 0.05196 + 30 3S 0.00000 -0.00710 0.00160 0.00000 0.01492 + 31 4PX -0.00455 0.00000 0.00000 0.01071 0.00000 + 32 4PY 0.00000 0.00212 -0.00418 0.00000 -0.00458 + 33 4PZ 0.00000 -0.00386 0.00140 0.00000 0.00852 + 34 5PX -0.00465 0.00000 0.00000 0.01091 0.00000 + 35 5PY 0.00000 -0.00100 -0.00037 0.00000 -0.00046 + 36 5PZ 0.00000 0.00029 -0.00023 0.00000 0.00222 + 37 3 H 1S 0.00000 0.05909 0.05148 0.00000 -0.12955 + 38 2S 0.00000 0.01856 0.01892 0.00000 -0.05196 + 39 3S 0.00000 0.00710 0.00160 0.00000 -0.01492 + 40 4PX -0.00455 0.00000 0.00000 0.01071 0.00000 + 41 4PY 0.00000 0.00212 0.00418 0.00000 -0.00458 + 42 4PZ 0.00000 0.00386 0.00140 0.00000 -0.00852 + 43 5PX -0.00465 0.00000 0.00000 0.01091 0.00000 + 44 5PY 0.00000 -0.00100 0.00037 0.00000 -0.00046 + 45 5PZ 0.00000 -0.00029 -0.00023 0.00000 -0.00222 + 11 12 13 14 15 + 11 7PZ 0.22504 + 12 8PX 0.00000 0.25505 + 13 8PY 0.00000 0.00000 0.05819 + 14 8PZ 0.15646 0.00000 0.00000 0.11013 + 15 9PX 0.00000 0.02713 0.00000 0.00000 0.00289 + 16 9PY 0.00000 0.00000 -0.00583 0.00000 0.00000 + 17 9PZ 0.00528 0.00000 0.00000 0.00374 0.00000 + 18 10D 0 -0.01117 0.00000 0.00000 -0.00766 0.00000 + 19 10D+1 0.00000 -0.00798 0.00000 0.00000 -0.00085 + 20 10D-1 0.00000 0.00000 -0.02022 0.00000 0.00000 + 21 10D+2 0.01324 0.00000 0.00000 0.00894 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00594 0.00000 0.00000 -0.00436 0.00000 + 24 11D+1 0.00000 -0.00293 0.00000 0.00000 -0.00031 + 25 11D-1 0.00000 0.00000 -0.00259 0.00000 0.00000 + 26 11D+2 0.00480 0.00000 0.00000 0.00357 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.11298 0.00000 0.07476 -0.07411 0.00000 + 29 2S -0.04701 0.00000 0.02992 -0.03233 0.00000 + 30 3S -0.00397 0.00000 0.00862 -0.00274 0.00000 + 31 4PX 0.00000 0.00940 0.00000 0.00000 0.00100 + 32 4PY 0.00932 0.00000 -0.00264 0.00599 0.00000 + 33 4PZ -0.00321 0.00000 0.00492 -0.00175 0.00000 + 34 5PX 0.00000 0.00957 0.00000 0.00000 0.00102 + 35 5PY 0.00227 0.00000 -0.00025 0.00151 0.00000 + 36 5PZ 0.00002 0.00000 0.00126 -0.00001 0.00000 + 37 3 H 1S -0.11298 0.00000 -0.07476 -0.07411 0.00000 + 38 2S -0.04701 0.00000 -0.02992 -0.03233 0.00000 + 39 3S -0.00397 0.00000 -0.00862 -0.00274 0.00000 + 40 4PX 0.00000 0.00940 0.00000 0.00000 0.00100 + 41 4PY -0.00932 0.00000 -0.00264 -0.00599 0.00000 + 42 4PZ -0.00321 0.00000 -0.00492 -0.00175 0.00000 + 43 5PX 0.00000 0.00957 0.00000 0.00000 0.00102 + 44 5PY -0.00227 0.00000 -0.00025 -0.00151 0.00000 + 45 5PZ 0.00002 0.00000 -0.00126 -0.00001 0.00000 + 16 17 18 19 20 + 16 9PY 0.00058 + 17 9PZ 0.00000 0.00013 + 18 10D 0 0.00000 -0.00026 0.00057 + 19 10D+1 0.00000 0.00000 0.00000 0.00025 + 20 10D-1 0.00203 0.00000 0.00000 0.00000 0.00703 + 21 10D+2 0.00000 0.00030 -0.00069 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00015 0.00027 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00009 0.00000 + 25 11D-1 0.00026 0.00000 0.00000 0.00000 0.00089 + 26 11D+2 0.00000 0.00013 -0.00022 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00749 -0.00250 0.00614 0.00000 -0.02600 + 29 2S -0.00300 -0.00107 0.00233 0.00000 -0.01042 + 30 3S -0.00086 -0.00009 0.00020 0.00000 -0.00300 + 31 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 32 4PY 0.00026 0.00020 -0.00052 0.00000 0.00092 + 33 4PZ -0.00049 -0.00006 0.00022 0.00000 -0.00171 + 34 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 35 5PY 0.00003 0.00004 -0.00011 0.00000 0.00009 + 36 5PZ -0.00013 0.00001 -0.00001 0.00000 -0.00044 + 37 3 H 1S 0.00749 -0.00250 0.00614 0.00000 0.02600 + 38 2S 0.00300 -0.00107 0.00233 0.00000 0.01042 + 39 3S 0.00086 -0.00009 0.00020 0.00000 0.00300 + 40 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 41 4PY 0.00026 -0.00020 0.00052 0.00000 0.00092 + 42 4PZ 0.00049 -0.00006 0.00022 0.00000 0.00171 + 43 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 44 5PY 0.00003 -0.00004 0.00011 0.00000 0.00009 + 45 5PZ 0.00013 0.00001 -0.00001 0.00000 0.00044 + 21 22 23 24 25 + 21 10D+2 0.00086 + 22 10D-2 0.00000 0.00000 + 23 11D 0 -0.00030 0.00000 0.00020 + 24 11D+1 0.00000 0.00000 0.00000 0.00003 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012 + 26 11D+2 0.00023 0.00000 -0.00017 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00794 0.00000 0.00208 0.00000 -0.00331 + 29 2S -0.00278 0.00000 0.00121 0.00000 -0.00132 + 30 3S -0.00024 0.00000 0.00010 0.00000 -0.00038 + 31 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 32 4PY 0.00069 0.00000 -0.00015 0.00000 0.00012 + 33 4PZ -0.00033 0.00000 -0.00001 0.00000 -0.00022 + 34 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 35 5PY 0.00013 0.00000 -0.00006 0.00000 0.00001 + 36 5PZ 0.00003 0.00000 0.00002 0.00000 -0.00005 + 37 3 H 1S -0.00794 0.00000 0.00208 0.00000 0.00331 + 38 2S -0.00278 0.00000 0.00121 0.00000 0.00132 + 39 3S -0.00024 0.00000 0.00010 0.00000 0.00038 + 40 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 41 4PY -0.00069 0.00000 0.00015 0.00000 0.00012 + 42 4PZ -0.00033 0.00000 -0.00001 0.00000 0.00022 + 43 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 44 5PY -0.00013 0.00000 0.00006 0.00000 0.00001 + 45 5PZ 0.00003 0.00000 0.00002 0.00000 0.00005 + 26 27 28 29 30 + 26 11D+2 0.00015 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S -0.00158 0.00000 0.17505 + 29 2S -0.00093 0.00000 0.06202 0.02568 + 30 3S -0.00008 0.00000 0.01311 0.00528 0.00135 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00011 0.00000 -0.01057 -0.00329 -0.00056 + 33 4PZ 0.00002 0.00000 0.01038 0.00318 0.00079 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00004 0.00000 -0.00126 -0.00073 -0.00008 + 36 5PZ 0.00000 0.00000 0.00099 0.00077 0.00019 + 37 3 H 1S -0.00158 0.00000 -0.01718 -0.01499 -0.00904 + 38 2S -0.00093 0.00000 -0.01499 -0.00523 -0.00359 + 39 3S -0.00008 0.00000 -0.00904 -0.00359 -0.00120 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00011 0.00000 0.00378 0.00057 -0.00022 + 42 4PZ 0.00002 0.00000 -0.00226 -0.00188 -0.00067 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00004 0.00000 0.00060 0.00045 0.00001 + 45 5PZ 0.00000 0.00000 -0.00227 -0.00055 -0.00018 + 31 32 33 34 35 + 31 4PX 0.00035 + 32 4PY 0.00000 0.00079 + 33 4PZ 0.00000 -0.00063 0.00073 + 34 5PX 0.00035 0.00000 0.00000 0.00036 + 35 5PY 0.00000 0.00008 -0.00003 0.00000 0.00006 + 36 5PZ 0.00000 0.00002 0.00003 0.00000 -0.00005 + 37 3 H 1S 0.00000 -0.00378 -0.00226 0.00000 -0.00060 + 38 2S 0.00000 -0.00057 -0.00188 0.00000 -0.00045 + 39 3S 0.00000 0.00022 -0.00067 0.00000 -0.00001 + 40 4PX 0.00035 0.00000 0.00000 0.00035 0.00000 + 41 4PY 0.00000 -0.00055 0.00019 0.00000 -0.00006 + 42 4PZ 0.00000 -0.00019 -0.00010 0.00000 0.00001 + 43 5PX 0.00035 0.00000 0.00000 0.00036 0.00000 + 44 5PY 0.00000 -0.00006 -0.00001 0.00000 -0.00006 + 45 5PZ 0.00000 0.00013 -0.00018 0.00000 -0.00003 + 36 37 38 39 40 + 36 5PZ 0.00008 + 37 3 H 1S -0.00227 0.17505 + 38 2S -0.00055 0.06202 0.02568 + 39 3S -0.00018 0.01311 0.00528 0.00135 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 41 4PY -0.00013 0.01057 0.00329 0.00056 0.00000 + 42 4PZ -0.00018 0.01038 0.00318 0.00079 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 44 5PY 0.00003 0.00126 0.00073 0.00008 0.00000 + 45 5PZ 0.00002 0.00099 0.00077 0.00019 0.00000 + 41 42 43 44 45 + 41 4PY 0.00079 + 42 4PZ 0.00063 0.00073 + 43 5PX 0.00000 0.00000 0.00036 + 44 5PY 0.00008 0.00003 0.00000 0.00006 + 45 5PZ -0.00002 0.00003 0.00000 0.00005 0.00008 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08388 + 2 2S -0.31119 1.15785 + 3 3S 0.02704 -0.09530 0.24261 + 4 4S 0.05023 -0.19704 0.25168 0.28910 + 5 5S 0.00421 -0.01778 0.01555 0.02384 0.00342 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00351 0.01300 -0.02514 -0.04912 -0.01000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00916 -0.03562 0.05980 0.12691 0.02597 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00458 -0.01447 0.05675 0.10144 0.01848 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00012 0.00083 0.00199 0.00338 0.00061 + 18 10D 0 -0.00023 0.00096 -0.00128 -0.00466 -0.00122 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00005 -0.00042 -0.00063 0.00347 0.00137 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00033 0.00097 -0.00455 -0.00611 -0.00079 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00018 0.00136 0.00409 0.00514 0.00063 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020 + 29 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560 + 30 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00099 0.00373 -0.00544 -0.00254 0.00075 + 33 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00144 -0.00665 0.00099 0.00217 0.00033 + 36 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012 + 37 3 H 1S 0.00666 -0.02387 0.04055 0.00542 -0.01020 + 38 2S -0.00637 0.02843 -0.01185 -0.02768 -0.00560 + 39 3S -0.00034 0.00153 -0.00087 -0.00215 -0.00046 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00099 -0.00373 0.00544 0.00254 -0.00075 + 42 4PZ 0.00123 -0.00469 0.00691 0.00584 -0.00005 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00144 0.00665 -0.00099 -0.00217 -0.00033 + 45 5PZ -0.00154 0.00702 -0.00174 -0.00220 -0.00012 + 6 7 8 9 10 + 6 6PX 1.05461 + 7 6PY 0.00000 1.02898 + 8 6PZ 0.00000 0.00000 1.03826 + 9 7PX -0.13269 0.00000 0.00000 0.33135 + 10 7PY 0.00000 -0.06807 0.00000 0.00000 0.17475 + 11 7PZ 0.00000 0.00000 -0.09012 0.00000 0.00000 + 12 8PX -0.12461 0.00000 0.00000 0.29067 0.00000 + 13 8PY 0.00000 -0.05186 0.00000 0.00000 0.10070 + 14 8PZ 0.00000 0.00000 -0.07289 0.00000 0.00000 + 15 9PX -0.01327 0.00000 0.00000 0.03092 0.00000 + 16 9PY 0.00000 0.00459 0.00000 0.00000 -0.01010 + 17 9PZ 0.00000 0.00000 -0.00260 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00448 0.00000 0.00000 + 19 10D+1 0.00351 0.00000 0.00000 -0.00909 0.00000 + 20 10D-1 0.00000 0.01529 0.00000 0.00000 -0.03505 + 21 10D+2 0.00000 0.00000 -0.00599 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00345 0.00000 0.00000 + 24 11D+1 0.00169 0.00000 0.00000 -0.00334 0.00000 + 25 11D-1 0.00000 0.00399 0.00000 0.00000 -0.00444 + 26 11D+2 0.00000 0.00000 -0.00237 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.05909 0.05148 0.00000 0.12955 + 29 2S 0.00000 -0.01856 0.01892 0.00000 0.05196 + 30 3S 0.00000 -0.00710 0.00160 0.00000 0.01492 + 31 4PX -0.00455 0.00000 0.00000 0.01071 0.00000 + 32 4PY 0.00000 0.00212 -0.00418 0.00000 -0.00458 + 33 4PZ 0.00000 -0.00386 0.00140 0.00000 0.00852 + 34 5PX -0.00465 0.00000 0.00000 0.01091 0.00000 + 35 5PY 0.00000 -0.00100 -0.00037 0.00000 -0.00046 + 36 5PZ 0.00000 0.00029 -0.00023 0.00000 0.00222 + 37 3 H 1S 0.00000 0.05909 0.05148 0.00000 -0.12955 + 38 2S 0.00000 0.01856 0.01892 0.00000 -0.05196 + 39 3S 0.00000 0.00710 0.00160 0.00000 -0.01492 + 40 4PX -0.00455 0.00000 0.00000 0.01071 0.00000 + 41 4PY 0.00000 0.00212 0.00418 0.00000 -0.00458 + 42 4PZ 0.00000 0.00386 0.00140 0.00000 -0.00852 + 43 5PX -0.00465 0.00000 0.00000 0.01091 0.00000 + 44 5PY 0.00000 -0.00100 0.00037 0.00000 -0.00046 + 45 5PZ 0.00000 -0.00029 -0.00023 0.00000 -0.00222 + 11 12 13 14 15 + 11 7PZ 0.22504 + 12 8PX 0.00000 0.25505 + 13 8PY 0.00000 0.00000 0.05819 + 14 8PZ 0.15646 0.00000 0.00000 0.11013 + 15 9PX 0.00000 0.02713 0.00000 0.00000 0.00289 + 16 9PY 0.00000 0.00000 -0.00583 0.00000 0.00000 + 17 9PZ 0.00528 0.00000 0.00000 0.00374 0.00000 + 18 10D 0 -0.01117 0.00000 0.00000 -0.00766 0.00000 + 19 10D+1 0.00000 -0.00798 0.00000 0.00000 -0.00085 + 20 10D-1 0.00000 0.00000 -0.02022 0.00000 0.00000 + 21 10D+2 0.01324 0.00000 0.00000 0.00894 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00594 0.00000 0.00000 -0.00436 0.00000 + 24 11D+1 0.00000 -0.00293 0.00000 0.00000 -0.00031 + 25 11D-1 0.00000 0.00000 -0.00259 0.00000 0.00000 + 26 11D+2 0.00480 0.00000 0.00000 0.00357 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.11298 0.00000 0.07476 -0.07411 0.00000 + 29 2S -0.04701 0.00000 0.02992 -0.03233 0.00000 + 30 3S -0.00397 0.00000 0.00862 -0.00274 0.00000 + 31 4PX 0.00000 0.00940 0.00000 0.00000 0.00100 + 32 4PY 0.00932 0.00000 -0.00264 0.00599 0.00000 + 33 4PZ -0.00321 0.00000 0.00492 -0.00175 0.00000 + 34 5PX 0.00000 0.00957 0.00000 0.00000 0.00102 + 35 5PY 0.00227 0.00000 -0.00025 0.00151 0.00000 + 36 5PZ 0.00002 0.00000 0.00126 -0.00001 0.00000 + 37 3 H 1S -0.11298 0.00000 -0.07476 -0.07411 0.00000 + 38 2S -0.04701 0.00000 -0.02992 -0.03233 0.00000 + 39 3S -0.00397 0.00000 -0.00862 -0.00274 0.00000 + 40 4PX 0.00000 0.00940 0.00000 0.00000 0.00100 + 41 4PY -0.00932 0.00000 -0.00264 -0.00599 0.00000 + 42 4PZ -0.00321 0.00000 -0.00492 -0.00175 0.00000 + 43 5PX 0.00000 0.00957 0.00000 0.00000 0.00102 + 44 5PY -0.00227 0.00000 -0.00025 -0.00151 0.00000 + 45 5PZ 0.00002 0.00000 -0.00126 -0.00001 0.00000 + 16 17 18 19 20 + 16 9PY 0.00058 + 17 9PZ 0.00000 0.00013 + 18 10D 0 0.00000 -0.00026 0.00057 + 19 10D+1 0.00000 0.00000 0.00000 0.00025 + 20 10D-1 0.00203 0.00000 0.00000 0.00000 0.00703 + 21 10D+2 0.00000 0.00030 -0.00069 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00015 0.00027 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00009 0.00000 + 25 11D-1 0.00026 0.00000 0.00000 0.00000 0.00089 + 26 11D+2 0.00000 0.00013 -0.00022 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00749 -0.00250 0.00614 0.00000 -0.02600 + 29 2S -0.00300 -0.00107 0.00233 0.00000 -0.01042 + 30 3S -0.00086 -0.00009 0.00020 0.00000 -0.00300 + 31 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 32 4PY 0.00026 0.00020 -0.00052 0.00000 0.00092 + 33 4PZ -0.00049 -0.00006 0.00022 0.00000 -0.00171 + 34 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 35 5PY 0.00003 0.00004 -0.00011 0.00000 0.00009 + 36 5PZ -0.00013 0.00001 -0.00001 0.00000 -0.00044 + 37 3 H 1S 0.00749 -0.00250 0.00614 0.00000 0.02600 + 38 2S 0.00300 -0.00107 0.00233 0.00000 0.01042 + 39 3S 0.00086 -0.00009 0.00020 0.00000 0.00300 + 40 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 41 4PY 0.00026 -0.00020 0.00052 0.00000 0.00092 + 42 4PZ 0.00049 -0.00006 0.00022 0.00000 0.00171 + 43 5PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 44 5PY 0.00003 -0.00004 0.00011 0.00000 0.00009 + 45 5PZ 0.00013 0.00001 -0.00001 0.00000 0.00044 + 21 22 23 24 25 + 21 10D+2 0.00086 + 22 10D-2 0.00000 0.00000 + 23 11D 0 -0.00030 0.00000 0.00020 + 24 11D+1 0.00000 0.00000 0.00000 0.00003 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012 + 26 11D+2 0.00023 0.00000 -0.00017 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00794 0.00000 0.00208 0.00000 -0.00331 + 29 2S -0.00278 0.00000 0.00121 0.00000 -0.00132 + 30 3S -0.00024 0.00000 0.00010 0.00000 -0.00038 + 31 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 32 4PY 0.00069 0.00000 -0.00015 0.00000 0.00012 + 33 4PZ -0.00033 0.00000 -0.00001 0.00000 -0.00022 + 34 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 35 5PY 0.00013 0.00000 -0.00006 0.00000 0.00001 + 36 5PZ 0.00003 0.00000 0.00002 0.00000 -0.00005 + 37 3 H 1S -0.00794 0.00000 0.00208 0.00000 0.00331 + 38 2S -0.00278 0.00000 0.00121 0.00000 0.00132 + 39 3S -0.00024 0.00000 0.00010 0.00000 0.00038 + 40 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 41 4PY -0.00069 0.00000 0.00015 0.00000 0.00012 + 42 4PZ -0.00033 0.00000 -0.00001 0.00000 0.00022 + 43 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 44 5PY -0.00013 0.00000 0.00006 0.00000 0.00001 + 45 5PZ 0.00003 0.00000 0.00002 0.00000 0.00005 + 26 27 28 29 30 + 26 11D+2 0.00015 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S -0.00158 0.00000 0.17505 + 29 2S -0.00093 0.00000 0.06202 0.02568 + 30 3S -0.00008 0.00000 0.01311 0.00528 0.00135 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00011 0.00000 -0.01057 -0.00329 -0.00056 + 33 4PZ 0.00002 0.00000 0.01038 0.00318 0.00079 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00004 0.00000 -0.00126 -0.00073 -0.00008 + 36 5PZ 0.00000 0.00000 0.00099 0.00077 0.00019 + 37 3 H 1S -0.00158 0.00000 -0.01718 -0.01499 -0.00904 + 38 2S -0.00093 0.00000 -0.01499 -0.00523 -0.00359 + 39 3S -0.00008 0.00000 -0.00904 -0.00359 -0.00120 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00011 0.00000 0.00378 0.00057 -0.00022 + 42 4PZ 0.00002 0.00000 -0.00226 -0.00188 -0.00067 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00004 0.00000 0.00060 0.00045 0.00001 + 45 5PZ 0.00000 0.00000 -0.00227 -0.00055 -0.00018 + 31 32 33 34 35 + 31 4PX 0.00035 + 32 4PY 0.00000 0.00079 + 33 4PZ 0.00000 -0.00063 0.00073 + 34 5PX 0.00035 0.00000 0.00000 0.00036 + 35 5PY 0.00000 0.00008 -0.00003 0.00000 0.00006 + 36 5PZ 0.00000 0.00002 0.00003 0.00000 -0.00005 + 37 3 H 1S 0.00000 -0.00378 -0.00226 0.00000 -0.00060 + 38 2S 0.00000 -0.00057 -0.00188 0.00000 -0.00045 + 39 3S 0.00000 0.00022 -0.00067 0.00000 -0.00001 + 40 4PX 0.00035 0.00000 0.00000 0.00035 0.00000 + 41 4PY 0.00000 -0.00055 0.00019 0.00000 -0.00006 + 42 4PZ 0.00000 -0.00019 -0.00010 0.00000 0.00001 + 43 5PX 0.00035 0.00000 0.00000 0.00036 0.00000 + 44 5PY 0.00000 -0.00006 -0.00001 0.00000 -0.00006 + 45 5PZ 0.00000 0.00013 -0.00018 0.00000 -0.00003 + 36 37 38 39 40 + 36 5PZ 0.00008 + 37 3 H 1S -0.00227 0.17505 + 38 2S -0.00055 0.06202 0.02568 + 39 3S -0.00018 0.01311 0.00528 0.00135 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 41 4PY -0.00013 0.01057 0.00329 0.00056 0.00000 + 42 4PZ -0.00018 0.01038 0.00318 0.00079 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 44 5PY 0.00003 0.00126 0.00073 0.00008 0.00000 + 45 5PZ 0.00002 0.00099 0.00077 0.00019 0.00000 + 41 42 43 44 45 + 41 4PY 0.00079 + 42 4PZ 0.00063 0.00073 + 43 5PX 0.00000 0.00000 0.00036 + 44 5PY 0.00008 0.00003 0.00000 0.00006 + 45 5PZ -0.00002 0.00003 0.00000 0.00005 0.00008 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16775 + 2 2S -0.16913 2.31571 + 3 3S -0.00248 -0.03268 0.48521 + 4 4S 0.00436 -0.11704 0.42634 0.57819 + 5 5S 0.00016 -0.00480 0.01582 0.03797 0.00685 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00006 -0.00187 0.01930 0.00382 -0.00647 + 29 2S -0.00021 0.00671 -0.01020 -0.03511 -0.00772 + 30 3S -0.00001 0.00023 -0.00054 -0.00229 -0.00077 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00001 -0.00033 0.00227 0.00082 -0.00008 + 33 4PZ 0.00001 -0.00039 0.00277 0.00181 -0.00001 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00006 0.00202 -0.00084 -0.00195 -0.00016 + 36 5PZ -0.00007 0.00205 -0.00141 -0.00189 -0.00006 + 37 3 H 1S 0.00006 -0.00187 0.01930 0.00382 -0.00647 + 38 2S -0.00021 0.00671 -0.01020 -0.03511 -0.00772 + 39 3S -0.00001 0.00023 -0.00054 -0.00229 -0.00077 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00001 -0.00033 0.00227 0.00082 -0.00008 + 42 4PZ 0.00001 -0.00039 0.00277 0.00181 -0.00001 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00006 0.00202 -0.00084 -0.00195 -0.00016 + 45 5PZ -0.00007 0.00205 -0.00141 -0.00189 -0.00006 + 6 7 8 9 10 + 6 6PX 2.10922 + 7 6PY 0.00000 2.05797 + 8 6PZ 0.00000 0.00000 2.07652 + 9 7PX -0.08798 0.00000 0.00000 0.66271 + 10 7PY 0.00000 -0.04513 0.00000 0.00000 0.34949 + 11 7PZ 0.00000 0.00000 -0.05976 0.00000 0.00000 + 12 8PX -0.02225 0.00000 0.00000 0.36323 0.00000 + 13 8PY 0.00000 -0.00926 0.00000 0.00000 0.12583 + 14 8PZ 0.00000 0.00000 -0.01302 0.00000 0.00000 + 15 9PX -0.00054 0.00000 0.00000 0.01240 0.00000 + 16 9PY 0.00000 0.00019 0.00000 0.00000 -0.00405 + 17 9PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.00298 -0.00249 0.00000 0.06331 + 29 2S 0.00000 -0.00085 -0.00083 0.00000 0.01999 + 30 3S 0.00000 -0.00005 -0.00001 0.00000 0.00115 + 31 4PX -0.00010 0.00000 0.00000 0.00302 0.00000 + 32 4PY 0.00000 -0.00013 -0.00033 0.00000 0.00125 + 33 4PZ 0.00000 -0.00030 -0.00008 0.00000 0.00453 + 34 5PX -0.00035 0.00000 0.00000 0.00673 0.00000 + 35 5PY 0.00000 -0.00001 -0.00002 0.00000 -0.00007 + 36 5PZ 0.00000 0.00002 0.00000 0.00000 0.00097 + 37 3 H 1S 0.00000 -0.00298 -0.00249 0.00000 0.06331 + 38 2S 0.00000 -0.00085 -0.00083 0.00000 0.01999 + 39 3S 0.00000 -0.00005 -0.00001 0.00000 0.00115 + 40 4PX -0.00010 0.00000 0.00000 0.00302 0.00000 + 41 4PY 0.00000 -0.00013 -0.00033 0.00000 0.00125 + 42 4PZ 0.00000 -0.00030 -0.00008 0.00000 0.00453 + 43 5PX -0.00035 0.00000 0.00000 0.00673 0.00000 + 44 5PY 0.00000 -0.00001 -0.00002 0.00000 -0.00007 + 45 5PZ 0.00000 0.00002 0.00000 0.00000 0.00097 + 11 12 13 14 15 + 11 7PZ 0.45009 + 12 8PX 0.00000 0.51011 + 13 8PY 0.00000 0.00000 0.11637 + 14 8PZ 0.19552 0.00000 0.00000 0.22026 + 15 9PX 0.00000 0.03403 0.00000 0.00000 0.00577 + 16 9PY 0.00000 0.00000 -0.00731 0.00000 0.00000 + 17 9PZ 0.00212 0.00000 0.00000 0.00469 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.05293 0.00000 0.05746 0.05461 0.00000 + 29 2S 0.01734 0.00000 0.02499 0.02589 0.00000 + 30 3S 0.00029 0.00000 0.00234 0.00071 0.00000 + 31 4PX 0.00000 0.00409 0.00000 0.00000 0.00021 + 32 4PY 0.00496 0.00000 -0.00024 0.00199 0.00000 + 33 4PZ 0.00073 0.00000 0.00163 -0.00021 0.00000 + 34 5PX 0.00000 0.01215 0.00000 0.00000 0.00104 + 35 5PY 0.00099 0.00000 -0.00017 0.00087 0.00000 + 36 5PZ 0.00000 0.00000 0.00073 -0.00001 0.00000 + 37 3 H 1S 0.05293 0.00000 0.05746 0.05461 0.00000 + 38 2S 0.01734 0.00000 0.02499 0.02589 0.00000 + 39 3S 0.00029 0.00000 0.00234 0.00071 0.00000 + 40 4PX 0.00000 0.00409 0.00000 0.00000 0.00021 + 41 4PY 0.00496 0.00000 -0.00024 0.00199 0.00000 + 42 4PZ 0.00073 0.00000 0.00163 -0.00021 0.00000 + 43 5PX 0.00000 0.01215 0.00000 0.00000 0.00104 + 44 5PY 0.00099 0.00000 -0.00017 0.00087 0.00000 + 45 5PZ 0.00000 0.00000 0.00073 -0.00001 0.00000 + 16 17 18 19 20 + 16 9PY 0.00117 + 17 9PZ 0.00000 0.00026 + 18 10D 0 0.00000 0.00000 0.00113 + 19 10D+1 0.00000 0.00000 0.00000 0.00050 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01407 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00032 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00104 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00294 0.00094 0.00099 0.00000 0.01663 + 29 2S -0.00219 0.00074 0.00012 0.00000 0.00204 + 30 3S -0.00048 0.00005 0.00000 0.00000 0.00003 + 31 4PX 0.00000 0.00000 0.00000 0.00013 0.00000 + 32 4PY 0.00004 0.00001 0.00025 0.00000 0.00037 + 33 4PZ -0.00002 -0.00001 -0.00006 0.00000 0.00060 + 34 5PX 0.00000 0.00000 0.00000 0.00011 0.00000 + 35 5PY 0.00002 0.00001 0.00003 0.00000 -0.00001 + 36 5PZ -0.00003 0.00001 0.00001 0.00000 -0.00005 + 37 3 H 1S -0.00294 0.00094 0.00099 0.00000 0.01663 + 38 2S -0.00219 0.00074 0.00012 0.00000 0.00204 + 39 3S -0.00048 0.00005 0.00000 0.00000 0.00003 + 40 4PX 0.00000 0.00000 0.00000 0.00013 0.00000 + 41 4PY 0.00004 0.00001 0.00025 0.00000 0.00037 + 42 4PZ -0.00002 -0.00001 -0.00006 0.00000 0.00060 + 43 5PX 0.00000 0.00000 0.00000 0.00011 0.00000 + 44 5PY 0.00002 0.00001 0.00003 0.00000 -0.00001 + 45 5PZ -0.00003 0.00001 0.00001 0.00000 -0.00005 + 21 22 23 24 25 + 21 10D+2 0.00171 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00040 + 24 11D+1 0.00000 0.00000 0.00000 0.00007 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00024 + 26 11D+2 0.00027 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00265 0.00000 0.00043 0.00000 0.00271 + 29 2S 0.00028 0.00000 0.00015 0.00000 0.00066 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.00002 + 31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 32 4PY -0.00001 0.00000 0.00006 0.00000 -0.00001 + 33 4PZ 0.00014 0.00000 0.00001 0.00000 -0.00003 + 34 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 35 5PY -0.00003 0.00000 0.00003 0.00000 0.00000 + 36 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 + 37 3 H 1S 0.00265 0.00000 0.00043 0.00000 0.00271 + 38 2S 0.00028 0.00000 0.00015 0.00000 0.00066 + 39 3S 0.00000 0.00000 0.00000 0.00000 0.00002 + 40 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 41 4PY -0.00001 0.00000 0.00006 0.00000 -0.00001 + 42 4PZ 0.00014 0.00000 0.00001 0.00000 -0.00003 + 43 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 44 5PY -0.00003 0.00000 0.00003 0.00000 0.00000 + 45 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 + 26 27 28 29 30 + 26 11D+2 0.00029 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S 0.00067 0.00000 0.35009 + 29 2S 0.00024 0.00000 0.08496 0.05136 + 30 3S 0.00000 0.00000 0.00797 0.00748 0.00269 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00067 0.00000 -0.00121 -0.00551 -0.00376 + 38 2S 0.00024 0.00000 -0.00551 -0.00460 -0.00368 + 39 3S 0.00000 0.00000 -0.00376 -0.00368 -0.00197 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00003 0.00000 0.00035 0.00015 -0.00002 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00002 0.00000 0.00043 0.00048 0.00000 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4PX 0.00069 + 32 4PY 0.00000 0.00157 + 33 4PZ 0.00000 0.00000 0.00146 + 34 5PX 0.00033 0.00000 0.00000 0.00072 + 35 5PY 0.00000 0.00007 0.00000 0.00000 0.00012 + 36 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 37 3 H 1S 0.00000 0.00035 0.00000 0.00000 0.00043 + 38 2S 0.00000 0.00015 0.00000 0.00000 0.00048 + 39 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 40 4PX 0.00001 0.00000 0.00000 0.00007 0.00000 + 41 4PY 0.00000 0.00007 0.00000 0.00000 0.00002 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00007 0.00000 0.00000 0.00028 0.00000 + 44 5PY 0.00000 0.00002 0.00000 0.00000 0.00004 + 45 5PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00016 + 37 3 H 1S 0.00000 0.35009 + 38 2S 0.00000 0.08496 0.05136 + 39 3S 0.00000 0.00797 0.00748 0.00269 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00069 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00033 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00157 + 42 4PZ 0.00000 0.00146 + 43 5PX 0.00000 0.00000 0.00072 + 44 5PY 0.00007 0.00000 0.00000 0.00012 + 45 5PZ 0.00000 0.00003 0.00000 0.00000 0.00016 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00012 1.00006 1.00006 0.00000 + 2 2S 2.00891 1.00446 1.00446 0.00000 + 3 3S 0.91493 0.45747 0.45747 0.00000 + 4 4S 0.86024 0.43012 0.43012 0.00000 + 5 5S 0.02547 0.01273 0.01273 0.00000 + 6 6PX 1.99754 0.99877 0.99877 0.00000 + 7 6PY 1.99514 0.99757 0.99757 0.00000 + 8 6PZ 1.99610 0.99805 0.99805 0.00000 + 9 7PX 0.96986 0.48493 0.48493 0.00000 + 10 7PY 0.60838 0.30419 0.30419 0.00000 + 11 7PZ 0.74245 0.37122 0.37122 0.00000 + 12 8PX 0.91760 0.45880 0.45880 0.00000 + 13 8PY 0.39912 0.19956 0.19956 0.00000 + 14 8PZ 0.57515 0.28757 0.28757 0.00000 + 15 9PX 0.05416 0.02708 0.02708 0.00000 + 16 9PY -0.02119 -0.01059 -0.01059 0.00000 + 17 9PZ 0.01046 0.00523 0.00523 0.00000 + 18 10D 0 0.00410 0.00205 0.00205 0.00000 + 19 10D+1 0.00107 0.00053 0.00053 0.00000 + 20 10D-1 0.05436 0.02718 0.02718 0.00000 + 21 10D+2 0.00804 0.00402 0.00402 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00205 0.00103 0.00103 0.00000 + 24 11D+1 0.00046 0.00023 0.00023 0.00000 + 25 11D-1 0.00792 0.00396 0.00396 0.00000 + 26 11D+2 0.00228 0.00114 0.00114 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.69306 0.34653 0.34653 0.00000 + 29 2S 0.17267 0.08633 0.08633 0.00000 + 30 3S 0.00940 0.00470 0.00470 0.00000 + 31 4PX 0.00850 0.00425 0.00425 0.00000 + 32 4PY 0.01309 0.00655 0.00655 0.00000 + 33 4PZ 0.01258 0.00629 0.00629 0.00000 + 34 5PX 0.02116 0.01058 0.01058 0.00000 + 35 5PY 0.00180 0.00090 0.00090 0.00000 + 36 5PZ 0.00039 0.00019 0.00019 0.00000 + 37 3 H 1S 0.69306 0.34653 0.34653 0.00000 + 38 2S 0.17267 0.08633 0.08633 0.00000 + 39 3S 0.00940 0.00470 0.00470 0.00000 + 40 4PX 0.00850 0.00425 0.00425 0.00000 + 41 4PY 0.01309 0.00655 0.00655 0.00000 + 42 4PZ 0.01258 0.00629 0.00629 0.00000 + 43 5PX 0.02116 0.01058 0.01058 0.00000 + 44 5PY 0.00180 0.00090 0.00090 0.00000 + 45 5PZ 0.00039 0.00019 0.00019 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 15.429748 0.352481 0.352481 + 2 H 0.352481 0.610546 -0.030382 + 3 H 0.352481 -0.030382 0.610546 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S -0.134710 0.000000 + 2 H 0.067355 0.000000 + 3 H 0.067355 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 0.000000 + Electronic spatial extent (au): = 44.1756 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.1377 Tot= 1.1377 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.9895 YY= -12.2974 ZZ= -13.6695 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.6707 YY= 2.0214 ZZ= 0.6493 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4449 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3384 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2064 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -25.4449 YYYY= -22.2962 ZZZZ= -24.5771 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.4459 XXZZ= -8.6750 YYZZ= -6.5807 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.285956109908D+01 E-N=-9.749965739607D+02 KE= 3.986107514172D+02 + Symmetry A1 KE= 3.223171145816D+02 + Symmetry A2 KE= 5.337178806702D-33 + Symmetry B1 KE= 3.853697342662D+01 + Symmetry B2 KE= 3.775666340899D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -91.971969 121.178981 + 2 (A1)--O -8.973706 18.693928 + 3 (B2)--O -6.655758 17.576928 + 4 (A1)--O -6.654711 17.587085 + 5 (B1)--O -6.652279 17.604558 + 6 (A1)--O -0.982568 2.036992 + 7 (B2)--O -0.587978 1.301403 + 8 (A1)--O -0.500947 1.661572 + 9 (B1)--O -0.384799 1.663929 + 10 (A1)--V 0.034351 0.131227 + 11 (B2)--V 0.061770 0.124299 + 12 (A1)--V 0.112285 0.203284 + 13 (B2)--V 0.119561 0.289510 + 14 (B1)--V 0.124829 0.260024 + 15 (A1)--V 0.176874 0.607870 + 16 (B2)--V 0.209176 0.934743 + 17 (A1)--V 0.240878 0.654761 + 18 (A1)--V 0.276862 0.502878 + 19 (A2)--V 0.313949 0.486057 + 20 (B1)--V 0.319334 0.510640 + 21 (B2)--V 0.415882 0.644795 + 22 (A1)--V 0.466036 0.701520 + 23 (B2)--V 0.480384 0.601959 + 24 (A1)--V 0.535578 0.827536 + 25 (B1)--V 0.536438 0.776897 + 26 (A2)--V 0.540545 0.656411 + 27 (A1)--V 0.576086 1.122867 + 28 (B2)--V 0.604529 0.782271 + 29 (A1)--V 0.840116 1.995297 + 30 (B1)--V 0.870086 2.930776 + 31 (B2)--V 0.872083 2.352468 + 32 (A1)--V 0.894551 2.760230 + 33 (A2)--V 1.125434 1.863098 + 34 (B1)--V 1.147979 1.882175 + 35 (A1)--V 1.167034 1.913280 + 36 (B2)--V 1.175471 2.322354 + 37 (A1)--V 1.260310 2.183588 + 38 (B2)--V 1.397293 2.408038 + 39 (A1)--V 1.614857 3.162061 + 40 (B2)--V 1.844665 2.269260 + 41 (A2)--V 1.849109 2.307899 + 42 (B1)--V 1.898183 2.394170 + 43 (A1)--V 2.001707 2.704940 + 44 (A1)--V 2.356705 3.754763 + 45 (B2)--V 2.437961 3.901887 + Total kinetic energy from orbitals= 3.986107514172D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:48:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2S1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\S\X,1,1.\H,1,1.34531822,2,46.20925632\H,1,1.34531822,2,46.2 + 0925632,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-398.6980641\ + MP2=-398.861661\MP3=-398.8817219\PUHF=-398.6980641\PMP2-0=-398.861661\ + MP4SDQ=-398.8834166\CCSD=-398.8835142\CCSD(T)=-398.8886331\RMSD=2.561e + -09\PG=C02V [C2(S1),SGV(H2)]\\@ + + + "A LITTLE BIT GOES A LONG WAY" + R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG + Job cpu time: 0 days 0 hours 0 minutes 17.9 seconds. + File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:48:21 2019. diff --git a/G09/Small_core/Molecules/avdz/H2S.xyz b/G09/Small_core/Molecules/avdz/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Small_core/Molecules/avdz/H3COH.inp b/G09/Small_core/Molecules/avdz/H3COH.inp new file mode 100644 index 0000000..5b9aaae --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H3COH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avdz/H3COH.out b/G09/Small_core/Molecules/avdz/H3COH.out new file mode 100644 index 0000000..377a60f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H3COH.out @@ -0,0 +1,4669 @@ + Entering Gaussian System, Link 0=g09 + Input=H3COH.inp + Output=H3COH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7305.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7306. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:48:22 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 -0.087909850439 -1.429110438950 0.000000000000 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 -0.087909850439 -1.429110438950 0.000000000000 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 -0.087909850439 -1.429110438950 0.000000000000 + 0.3320000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 -2.064624975089 1.847465053989 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 -2.064624975089 1.847465053989 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 1.641210976726 -1.985973206028 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 1.641210976726 -1.985973206028 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 0.827075952253 2.049620488145 1.685197975052 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 0.827075952253 2.049620488145 1.685197975052 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 0.827075952253 2.049620488145 -1.685197975052 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 0.827075952253 2.049620488145 -1.685197975052 + 0.1410000000D+00 0.1000000000D+01 + There are 59 symmetry adapted cartesian basis functions of A' symmetry. + There are 27 symmetry adapted cartesian basis functions of A" symmetry. + There are 55 symmetry adapted basis functions of A' symmetry. + There are 27 symmetry adapted basis functions of A" symmetry. + 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 82 RedAO= T EigKep= 6.03D-04 NBF= 55 27 + NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 55 27 + Leave Link 302 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.223806191480 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') + (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Fri Apr 5 15:48:23 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=8880900. + IVT= 42026 IEndB= 42026 NGot= 33554432 MDV= 27617291 + LenX= 27617291 LenY= 27609454 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.958933228829 + DIIS: error= 2.73D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.958933228829 IErMin= 1 ErrMin= 2.73D-02 + ErrMax= 2.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01 + IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.463 Goal= None Shift= 0.000 + GapD= 0.463 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.27D-03 MaxDP=1.23D-01 OVMax= 9.91D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.039575694286 Delta-E= -0.080642465456 Rises=F Damp=F + DIIS: error= 2.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.039575694286 IErMin= 2 ErrMin= 2.33D-02 + ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.37D-01 + IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 + Coeff-Com: 0.275D+00 0.725D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.211D+00 0.789D+00 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=1.51D-03 MaxDP=4.06D-02 DE=-8.06D-02 OVMax= 4.29D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.059773349079 Delta-E= -0.020197654793 Rises=F Damp=F + DIIS: error= 4.03D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.059773349079 IErMin= 3 ErrMin= 4.03D-03 + ErrMax= 4.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.76D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02 + Coeff-Com: -0.110D-01 0.188D+00 0.823D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.180D+00 0.830D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.54D-04 MaxDP=1.13D-02 DE=-2.02D-02 OVMax= 1.02D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -115.061295661444 Delta-E= -0.001522312366 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.061295661444 IErMin= 4 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 2.11D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: -0.114D-01 0.139D-01 0.192D+00 0.806D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.113D-01 0.137D-01 0.189D+00 0.808D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=7.93D-05 MaxDP=1.78D-03 DE=-1.52D-03 OVMax= 2.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.061368817019 Delta-E= -0.000073155575 Rises=F Damp=F + DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.061368817019 IErMin= 5 ErrMin= 2.03D-04 + ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 7.13D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 + Coeff-Com: 0.120D-02-0.150D-01-0.728D-01-0.124D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.120D-02-0.149D-01-0.726D-01-0.124D-01 0.110D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=6.27D-04 DE=-7.32D-05 OVMax= 8.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.061375716976 Delta-E= -0.000006899957 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.061375716976 IErMin= 6 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.95D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 + Coeff: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=9.85D-06 MaxDP=1.97D-04 DE=-6.90D-06 OVMax= 2.68D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.061376122756 Delta-E= -0.000000405780 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.061376122756 IErMin= 7 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-09 BMatP= 1.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 + Coeff-Com: 0.140D+01 + Coeff: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 + Coeff: 0.140D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=2.58D-06 MaxDP=5.30D-05 DE=-4.06D-07 OVMax= 8.05D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.061376144759 Delta-E= -0.000000022003 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.061376144759 IErMin= 8 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 7.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 + Coeff-Com: -0.475D+00 0.137D+01 + Coeff: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 + Coeff: -0.475D+00 0.137D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=8.21D-06 DE=-2.20D-08 OVMax= 1.27D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.061376145289 Delta-E= -0.000000000530 Rises=F Damp=F + DIIS: error= 2.46D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.061376145289 IErMin= 9 ErrMin= 2.46D-07 + ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 1.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 + Coeff-Com: 0.439D-01-0.230D+00 0.119D+01 + Coeff: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 + Coeff: 0.439D-01-0.230D+00 0.119D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=7.07D-08 MaxDP=1.37D-06 DE=-5.30D-10 OVMax= 1.59D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.061376145302 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 4.55D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.061376145302 IErMin=10 ErrMin= 4.55D-08 + ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 4.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 + Coeff-Com: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 + Coeff: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 + Coeff: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=1.49D-08 MaxDP=2.25D-07 DE=-1.29D-11 OVMax= 4.46D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.061376145303 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.21D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.061376145303 IErMin=11 ErrMin= 1.21D-08 + ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 + Coeff-Com: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 + Coeff: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 + Coeff: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=4.15D-09 MaxDP=6.70D-08 DE=-3.13D-13 OVMax= 9.79D-08 + + SCF Done: E(ROHF) = -115.061376145 A.U. after 11 cycles + NFock= 11 Conv=0.42D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.148617755528D+02 PE=-3.516088953046D+02 EE= 8.137382562510D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:48:24 2019, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 82 + NBasis= 82 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 82 NOA= 9 NOB= 9 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.12707985D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12707985D+02 + + Singles contribution to E2= -0.7630715323D-15 + Leave Link 801 at Fri Apr 5 15:48:25 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33226023 + LASXX= 1159705 LTotXX= 1159705 LenRXX= 2382736 + LTotAB= 1223031 MaxLAS= 2324700 LenRXY= 0 + NonZer= 3542441 LenScr= 5898240 LnRSAI= 2324700 + LnScr1= 3932160 LExtra= 0 Total= 14537836 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33226023 + LASXX= 1159705 LTotXX= 1159705 LenRXX= 2127622 + LTotAB= 967917 MaxLAS= 2324700 LenRXY= 0 + NonZer= 3287327 LenScr= 5308416 LnRSAI= 2324700 + LnScr1= 3932160 LExtra= 0 Total= 13692898 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1298741278D-01 E2= -0.4392735837D-01 + alpha-beta T2 = 0.8073288902D-01 E2= -0.2780772861D+00 + beta-beta T2 = 0.1298741278D-01 E2= -0.4392735837D-01 + ANorm= 0.1052001765D+01 + E2 = -0.3659320028D+00 EUMP2 = -0.11542730814815D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11506137615D+03 E(PMP2)= -0.11542730815D+03 + Leave Link 804 at Fri Apr 5 15:48:28 2019, MaxMem= 33554432 cpu: 2.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8840292. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.23344567D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7616955D-02 conv= 1.00D-05. + RLE energy= -0.3603276145 + E3= -0.17653010D-01 EROMP3= -0.11544496116D+03 + E4(SDQ)= -0.54708849D-02 ROMP4(SDQ)= -0.11545043204D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36024045 E(Corr)= -115.42161659 + NORM(A)= 0.10501903D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.5404676D-01 conv= 1.00D-05. + RLE energy= -0.3631231099 + DE(Corr)= -0.37739729 E(CORR)= -115.43877344 Delta=-1.72D-02 + NORM(A)= 0.10509742D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.9314068D-01 conv= 1.00D-05. + RLE energy= -0.3759858380 + DE(Corr)= -0.37886420 E(CORR)= -115.44024034 Delta=-1.47D-03 + NORM(A)= 0.10558593D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.1251975D-01 conv= 1.00D-05. + RLE energy= -0.3980514008 + DE(Corr)= -0.38344606 E(CORR)= -115.44482221 Delta=-4.58D-03 + NORM(A)= 0.10682289D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5061597D-01 conv= 1.00D-05. + RLE energy= -0.3887153507 + DE(Corr)= -0.39256907 E(CORR)= -115.45394521 Delta=-9.12D-03 + NORM(A)= 0.10626006D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.9379139D-03 conv= 1.00D-05. + RLE energy= -0.3888657067 + DE(Corr)= -0.38878129 E(CORR)= -115.45015743 Delta= 3.79D-03 + NORM(A)= 0.10627227D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1220285D-03 conv= 1.00D-05. + RLE energy= -0.3888624531 + DE(Corr)= -0.38886241 E(CORR)= -115.45023856 Delta=-8.11D-05 + NORM(A)= 0.10627274D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.4964464D-04 conv= 1.00D-05. + RLE energy= -0.3888622150 + DE(Corr)= -0.38886419 E(CORR)= -115.45024034 Delta=-1.78D-06 + NORM(A)= 0.10627268D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.7789302D-04 conv= 1.00D-05. + RLE energy= -0.3888623492 + DE(Corr)= -0.38886158 E(CORR)= -115.45023772 Delta= 2.62D-06 + NORM(A)= 0.10627281D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.4292693D-05 conv= 1.00D-05. + RLE energy= -0.3888617325 + DE(Corr)= -0.38886246 E(CORR)= -115.45023860 Delta=-8.81D-07 + NORM(A)= 0.10627277D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.7057665D-05 conv= 1.00D-05. + RLE energy= -0.3888621626 + DE(Corr)= -0.38886207 E(CORR)= -115.45023821 Delta= 3.88D-07 + NORM(A)= 0.10627279D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.5671384D-06 conv= 1.00D-05. + RLE energy= -0.3888621068 + DE(Corr)= -0.38886211 E(CORR)= -115.45023826 Delta=-4.53D-08 + NORM(A)= 0.10627279D+01 + CI/CC converged in 12 iterations to DelEn=-4.53D-08 Conv= 1.00D-07 ErrA1= 9.57D-06 Conv= 1.00D-05 + Largest amplitude= 1.75D-02 + Time for triples= 63.31 seconds. + T4(CCSD)= -0.11133470D-01 + T5(CCSD)= 0.59256307D-03 + CCSD(T)= -0.11546077917D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:51:33 2019, MaxMem= 33554432 cpu: 98.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") + (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') + (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337 + Alpha occ. eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992 + Alpha virt. eigenvalues -- 0.03449 0.05160 0.05832 0.06573 0.11530 + Alpha virt. eigenvalues -- 0.14015 0.15318 0.17166 0.20820 0.22204 + Alpha virt. eigenvalues -- 0.24418 0.28109 0.28158 0.32613 0.33844 + Alpha virt. eigenvalues -- 0.38386 0.39238 0.41990 0.43687 0.43973 + Alpha virt. eigenvalues -- 0.46338 0.47188 0.51825 0.55307 0.57663 + Alpha virt. eigenvalues -- 0.60960 0.62702 0.63435 0.65531 0.66202 + Alpha virt. eigenvalues -- 0.68225 0.73033 0.74477 0.75632 0.91035 + Alpha virt. eigenvalues -- 0.96380 1.00078 1.04384 1.11154 1.19365 + Alpha virt. eigenvalues -- 1.23169 1.23181 1.37170 1.42867 1.52410 + Alpha virt. eigenvalues -- 1.61340 1.71538 1.76565 1.77701 1.79294 + Alpha virt. eigenvalues -- 1.88014 1.89793 2.08513 2.10471 2.11231 + Alpha virt. eigenvalues -- 2.18121 2.23684 2.25702 2.31389 2.40464 + Alpha virt. eigenvalues -- 2.53095 2.61872 2.69799 2.77224 2.88790 + Alpha virt. eigenvalues -- 2.89467 3.04937 3.15243 3.73638 3.75570 + Alpha virt. eigenvalues -- 3.79098 3.89214 4.27963 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337 + 1 1 C 1S -0.00003 0.99761 -0.06695 -0.16997 -0.02246 + 2 2S 0.00016 0.02025 0.12805 0.35710 0.04332 + 3 3S 0.00521 -0.02383 -0.03872 0.12712 -0.01201 + 4 4S 0.00160 -0.00710 -0.00850 0.00871 -0.00266 + 5 5PX 0.00001 0.00009 0.00437 -0.01660 0.18801 + 6 5PY -0.00058 -0.00117 -0.09515 0.05586 0.19891 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00068 0.00037 0.01633 0.00163 0.03115 + 9 6PY -0.00551 -0.00415 0.04180 0.02266 0.03928 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00038 -0.00007 -0.00008 0.00969 -0.00653 + 12 7PY -0.00096 -0.00062 0.00862 -0.00310 -0.00746 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00005 -0.00013 -0.01459 0.00066 0.01995 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00015 -0.00022 -0.02059 0.00212 0.01968 + 18 8D-2 -0.00002 -0.00001 -0.00407 0.00371 -0.01018 + 19 9D 0 -0.00079 -0.00021 0.01013 0.00177 -0.03988 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00140 -0.00081 0.02244 0.00422 0.00166 + 23 9D-2 -0.00010 -0.00042 -0.00332 0.00268 0.00784 + 24 2 O 1S 0.99725 -0.00006 -0.20346 0.05598 0.03930 + 25 2S 0.01685 0.00060 0.42198 -0.13157 -0.08602 + 26 3S -0.00990 -0.00068 0.44533 -0.11693 -0.18915 + 27 4S -0.00499 0.00057 0.05488 -0.04470 -0.03250 + 28 5PX 0.00128 -0.00003 0.05874 -0.08131 0.38425 + 29 5PY 0.00101 0.00045 0.04913 0.17910 -0.18224 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX -0.00094 0.00026 -0.02340 -0.01611 0.19768 + 32 6PY -0.00340 -0.00197 0.08049 0.11366 -0.08700 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX -0.00024 0.00034 0.00580 -0.01560 0.02582 + 35 7PY -0.00066 -0.00067 0.00565 0.00705 -0.00774 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.00001 0.00003 -0.00785 -0.00131 -0.00485 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00010 -0.00001 -0.00116 -0.01331 0.01940 + 41 8D-2 -0.00004 0.00005 -0.00166 0.00397 -0.00002 + 42 9D 0 0.00047 0.00044 0.00633 -0.01397 0.00826 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00058 0.00104 -0.02630 -0.00430 -0.00833 + 46 9D-2 -0.00002 -0.00033 0.01159 -0.00039 0.02375 + 47 3 H 1S -0.00012 0.00056 0.03502 0.19596 -0.06198 + 48 2S 0.00129 0.00833 0.01575 0.04990 -0.05104 + 49 3S 0.00031 0.00075 0.00134 0.00874 0.00005 + 50 4PX -0.00007 -0.00014 0.00667 0.02464 -0.00036 + 51 4PY 0.00012 0.00007 -0.00468 -0.00457 0.00537 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00020 0.00225 0.01049 0.01574 -0.00555 + 54 5PY 0.00023 -0.00110 -0.00841 0.00012 0.00400 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00018 -0.00038 0.20150 -0.16082 0.32103 + 57 2S 0.00175 -0.00161 0.00856 0.02600 0.04069 + 58 3S -0.00027 -0.00043 0.00192 0.00190 -0.00545 + 59 4PX 0.00046 0.00001 -0.03685 0.02422 -0.03688 + 60 4PY -0.00006 0.00023 0.01393 -0.00517 0.00973 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX -0.00089 0.00065 -0.00807 -0.01392 0.00871 + 63 5PY 0.00004 -0.00025 0.00122 0.00209 -0.00709 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00017 0.00046 0.03563 0.18522 0.14959 + 66 2S 0.00022 0.00840 -0.00931 0.04258 0.10537 + 67 3S -0.00007 0.00105 -0.00185 -0.00355 0.00578 + 68 4PX 0.00003 0.00008 -0.00390 -0.01106 -0.00186 + 69 4PY 0.00019 0.00013 -0.00560 -0.00784 -0.00018 + 70 4PZ 0.00008 0.00013 -0.00626 -0.01979 -0.01221 + 71 5PX -0.00004 -0.00100 -0.00243 -0.00712 -0.01855 + 72 5PY 0.00036 -0.00114 0.00082 -0.00478 -0.02017 + 73 5PZ 0.00007 -0.00215 -0.00125 -0.01020 -0.00731 + 74 6 H 1S -0.00017 0.00046 0.03563 0.18522 0.14959 + 75 2S 0.00022 0.00840 -0.00931 0.04258 0.10537 + 76 3S -0.00007 0.00105 -0.00185 -0.00355 0.00578 + 77 4PX 0.00003 0.00008 -0.00390 -0.01106 -0.00186 + 78 4PY 0.00019 0.00013 -0.00560 -0.00784 -0.00018 + 79 4PZ -0.00008 -0.00013 0.00626 0.01979 0.01221 + 80 5PX -0.00004 -0.00100 -0.00243 -0.00712 -0.01855 + 81 5PY 0.00036 -0.00114 0.00082 -0.00478 -0.02017 + 82 5PZ -0.00007 0.00215 0.00125 0.01020 0.00731 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992 0.03449 + 1 1 C 1S 0.00000 -0.00103 -0.00751 0.00000 -0.02691 + 2 2S 0.00000 0.00114 0.01741 0.00000 0.02027 + 3 3S 0.00000 0.02017 -0.00868 0.00000 0.73970 + 4 4S 0.00000 -0.01948 0.03055 0.00000 3.90428 + 5 5PX 0.00000 0.24594 -0.31861 0.00000 0.01337 + 6 5PY 0.00000 -0.27952 -0.10749 0.00000 0.04516 + 7 5PZ 0.36445 0.00000 0.00000 -0.24347 0.00000 + 8 6PX 0.00000 0.03360 -0.09449 0.00000 0.06625 + 9 6PY 0.00000 -0.10680 -0.00930 0.00000 0.07918 + 10 6PZ 0.05055 0.00000 0.00000 -0.11859 0.00000 + 11 7PX 0.00000 0.00054 -0.00849 0.00000 0.20050 + 12 7PY 0.00000 0.00539 -0.00978 0.00000 -0.19966 + 13 7PZ -0.01006 0.00000 0.00000 -0.03074 0.00000 + 14 8D 0 0.00000 -0.01005 -0.02404 0.00000 -0.00012 + 15 8D+1 0.01695 0.00000 0.00000 -0.01748 0.00000 + 16 8D-1 -0.00223 0.00000 0.00000 -0.04092 0.00000 + 17 8D+2 0.00000 -0.04137 0.00350 0.00000 -0.00158 + 18 8D-2 0.00000 0.00191 -0.03103 0.00000 -0.00149 + 19 9D 0 0.00000 -0.02308 0.02683 0.00000 -0.00183 + 20 9D+1 -0.03336 0.00000 0.00000 0.00547 0.00000 + 21 9D-1 0.02278 0.00000 0.00000 0.00065 0.00000 + 22 9D+2 0.00000 0.03226 -0.00305 0.00000 -0.01686 + 23 9D-2 0.00000 0.00460 0.00820 0.00000 0.02487 + 24 2 O 1S 0.00000 0.02726 0.04260 0.00000 -0.01060 + 25 2S 0.00000 -0.06444 -0.09753 0.00000 0.02477 + 26 3S 0.00000 -0.10043 -0.19440 0.00000 0.05336 + 27 4S 0.00000 -0.00250 -0.14780 0.00000 -0.72081 + 28 5PX 0.00000 0.12780 0.34098 0.00000 0.03035 + 29 5PY 0.00000 0.40320 0.17978 0.00000 -0.03145 + 30 5PZ 0.35004 0.00000 0.00000 0.52736 0.00000 + 31 6PX 0.00000 0.10775 0.20075 0.00000 0.03656 + 32 6PY 0.00000 0.26300 0.14940 0.00000 -0.06273 + 33 6PZ 0.25488 0.00000 0.00000 0.40144 0.00000 + 34 7PX 0.00000 0.00030 0.03121 0.00000 0.12215 + 35 7PY 0.00000 0.04307 -0.00578 0.00000 -0.50109 + 36 7PZ 0.02281 0.00000 0.00000 0.09194 0.00000 + 37 8D 0 0.00000 -0.00606 -0.00875 0.00000 -0.00182 + 38 8D+1 0.00589 0.00000 0.00000 0.00900 0.00000 + 39 8D-1 0.00963 0.00000 0.00000 0.00192 0.00000 + 40 8D+2 0.00000 -0.01023 0.00612 0.00000 -0.00153 + 41 8D-2 0.00000 0.01372 -0.00104 0.00000 -0.00027 + 42 9D 0 0.00000 -0.00659 -0.00387 0.00000 0.00806 + 43 9D+1 0.01201 0.00000 0.00000 0.00939 0.00000 + 44 9D-1 0.02175 0.00000 0.00000 0.00718 0.00000 + 45 9D+2 0.00000 -0.00133 -0.00852 0.00000 0.01843 + 46 9D-2 0.00000 0.02240 0.00874 0.00000 0.00255 + 47 3 H 1S 0.00000 -0.27259 0.28327 0.00000 0.00561 + 48 2S 0.00000 -0.24005 0.24685 0.00000 -0.29088 + 49 3S 0.00000 0.00113 0.00408 0.00000 -0.37022 + 50 4PX 0.00000 -0.01525 0.01215 0.00000 -0.00105 + 51 4PY 0.00000 0.00103 -0.01036 0.00000 0.00387 + 52 4PZ 0.01084 0.00000 0.00000 -0.00743 0.00000 + 53 5PX 0.00000 -0.04147 0.04043 0.00000 -0.02823 + 54 5PY 0.00000 0.02962 -0.00887 0.00000 -0.01721 + 55 5PZ -0.01284 0.00000 0.00000 0.00444 0.00000 + 56 4 H 1S 0.00000 -0.05186 0.20601 0.00000 -0.00491 + 57 2S 0.00000 -0.01727 0.14161 0.00000 -0.11242 + 58 3S 0.00000 0.01535 -0.00313 0.00000 -1.02873 + 59 4PX 0.00000 0.00889 -0.01706 0.00000 -0.00523 + 60 4PY 0.00000 0.01195 0.01684 0.00000 -0.00124 + 61 4PZ 0.01260 0.00000 0.00000 0.02299 0.00000 + 62 5PX 0.00000 -0.00008 -0.00786 0.00000 -0.01019 + 63 5PY 0.00000 -0.00740 0.02645 0.00000 0.01001 + 64 5PZ 0.00622 0.00000 0.00000 0.01159 0.00000 + 65 5 H 1S 0.24478 0.00469 -0.16917 -0.22461 0.01182 + 66 2S 0.19857 0.04776 -0.13892 -0.14643 -0.51047 + 67 3S 0.01249 -0.00564 -0.00332 0.00362 -1.12454 + 68 4PX -0.01018 0.00671 -0.00430 0.00619 -0.00036 + 69 4PY -0.00896 -0.00689 0.00256 0.00730 0.00128 + 70 4PZ -0.00880 -0.00005 0.01017 0.00508 -0.00100 + 71 5PX -0.00608 -0.01808 0.01525 0.00210 0.03407 + 72 5PY -0.03356 -0.00200 0.00310 -0.00552 0.01975 + 73 5PZ -0.03374 -0.00549 0.01434 0.01099 0.08942 + 74 6 H 1S -0.24478 0.00469 -0.16917 0.22461 0.01182 + 75 2S -0.19857 0.04776 -0.13892 0.14643 -0.51047 + 76 3S -0.01249 -0.00564 -0.00332 -0.00362 -1.12454 + 77 4PX 0.01018 0.00671 -0.00430 -0.00619 -0.00036 + 78 4PY 0.00896 -0.00689 0.00256 -0.00730 0.00128 + 79 4PZ -0.00880 0.00005 -0.01017 0.00508 0.00100 + 80 5PX 0.00608 -0.01808 0.01525 -0.00210 0.03407 + 81 5PY 0.03356 -0.00200 0.00310 0.00552 0.01975 + 82 5PZ -0.03374 0.00549 -0.01434 0.01099 -0.08942 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.05160 0.05832 0.06573 0.11530 0.14015 + 1 1 C 1S -0.01965 0.00000 -0.00403 0.00318 0.00818 + 2 2S 0.01695 0.00000 0.00704 -0.00139 -0.05820 + 3 3S 0.56025 0.00000 0.03637 0.09486 0.49666 + 4 4S 1.76404 0.00000 -0.07963 -1.99245 1.99906 + 5 5PX -0.02422 0.00000 0.06536 0.00940 -0.09047 + 6 5PY -0.00235 0.00000 -0.00993 0.02694 -0.01825 + 7 5PZ 0.00000 -0.06971 0.00000 0.00000 0.00000 + 8 6PX -0.25714 0.00000 0.04237 -0.08392 1.28147 + 9 6PY 0.22195 0.00000 -0.03773 0.79010 0.24382 + 10 6PZ 0.00000 -0.24910 0.00000 0.00000 0.00000 + 11 7PX -0.65262 0.00000 1.60990 0.00094 4.57756 + 12 7PY 0.55185 0.00000 0.20952 3.31553 -0.05405 + 13 7PZ 0.00000 -1.98391 0.00000 0.00000 0.00000 + 14 8D 0 0.00166 0.00000 0.00312 0.00159 -0.00118 + 15 8D+1 0.00000 -0.00412 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 17 8D+2 0.00890 0.00000 0.00035 0.00271 0.00886 + 18 8D-2 0.00139 0.00000 0.00202 0.00135 0.00574 + 19 9D 0 0.01682 0.00000 -0.07802 0.05887 0.22757 + 20 9D+1 0.00000 0.05624 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.03746 0.00000 0.00000 0.00000 + 22 9D+2 0.06727 0.00000 0.05350 0.13776 -0.09035 + 23 9D-2 0.00694 0.00000 0.02870 -0.09346 0.15279 + 24 2 O 1S 0.01488 0.00000 0.01116 -0.02580 0.00296 + 25 2S -0.03027 0.00000 -0.01897 0.03391 -0.00885 + 26 3S -0.10537 0.00000 -0.09667 0.31317 0.01038 + 27 4S -0.98503 0.00000 -0.33538 3.61293 -0.42035 + 28 5PX -0.04145 0.00000 -0.01492 -0.00075 -0.07014 + 29 5PY -0.00329 0.00000 0.00200 0.02406 -0.00682 + 30 5PZ 0.00000 -0.00711 0.00000 0.00000 0.00000 + 31 6PX -0.09882 0.00000 -0.01134 0.05348 -0.09467 + 32 6PY 0.04553 0.00000 0.00920 0.20769 0.02373 + 33 6PZ 0.00000 -0.01175 0.00000 0.00000 0.00000 + 34 7PX -0.43927 0.00000 -0.27297 -0.06757 -0.73363 + 35 7PY 0.34834 0.00000 0.23870 0.88993 0.11686 + 36 7PZ 0.00000 0.27975 0.00000 0.00000 0.00000 + 37 8D 0 0.00073 0.00000 -0.00105 -0.00057 -0.00017 + 38 8D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 -0.00211 0.00000 0.00000 0.00000 + 40 8D+2 -0.00176 0.00000 -0.00006 0.00025 0.00067 + 41 8D-2 -0.00222 0.00000 0.00003 0.00239 -0.00163 + 42 9D 0 -0.00003 0.00000 0.00513 -0.02395 -0.00458 + 43 9D+1 0.00000 -0.00021 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 45 9D+2 -0.01475 0.00000 -0.00017 -0.03310 0.00165 + 46 9D-2 0.01101 0.00000 0.01386 -0.01842 -0.02283 + 47 3 H 1S 0.00391 0.00000 -0.02115 -0.02294 0.08587 + 48 2S -0.82351 0.00000 -0.15853 -0.75038 2.24395 + 49 3S -2.39310 0.00000 4.62257 0.45069 5.50920 + 50 4PX 0.00044 0.00000 -0.00547 0.00100 0.01314 + 51 4PY -0.00384 0.00000 0.00257 0.00377 -0.01048 + 52 4PZ 0.00000 -0.00510 0.00000 0.00000 0.00000 + 53 5PX -0.19136 0.00000 -0.01953 -0.21200 0.38730 + 54 5PY 0.08238 0.00000 0.04396 -0.07098 -0.15797 + 55 5PZ 0.00000 0.13819 0.00000 0.00000 0.00000 + 56 4 H 1S 0.01355 0.00000 0.00147 -0.02392 0.01896 + 57 2S 0.76178 0.00000 0.18248 -0.53578 0.25336 + 58 3S 2.46765 0.00000 1.20064 2.94470 -0.79184 + 59 4PX -0.00086 0.00000 0.00575 0.00085 0.00966 + 60 4PY -0.00160 0.00000 -0.00214 0.00121 0.01235 + 61 4PZ 0.00000 0.00551 0.00000 0.00000 0.00000 + 62 5PX -0.17384 0.00000 -0.10125 0.12944 -0.00651 + 63 5PY 0.05014 0.00000 -0.04115 -0.07392 -0.08748 + 64 5PZ 0.00000 -0.04893 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00117 -0.01710 0.01067 -0.01963 -0.04320 + 66 2S -0.21058 0.22622 0.04064 -0.32481 -1.85614 + 67 3S -0.48138 4.51678 -2.67212 -1.53676 -2.96050 + 68 4PX -0.00015 0.00343 0.00276 -0.00051 0.01310 + 69 4PY -0.00258 0.00386 -0.00411 0.00734 0.00655 + 70 4PZ 0.00019 0.00252 -0.00434 -0.00387 0.01226 + 71 5PX 0.05065 -0.08432 -0.10350 0.04436 0.04361 + 72 5PY -0.01751 -0.02784 -0.00339 -0.04147 0.17096 + 73 5PZ 0.02722 -0.03016 0.05290 0.06803 0.34967 + 74 6 H 1S -0.00117 0.01710 0.01067 -0.01963 -0.04320 + 75 2S -0.21058 -0.22622 0.04064 -0.32481 -1.85614 + 76 3S -0.48138 -4.51678 -2.67212 -1.53676 -2.96050 + 77 4PX -0.00015 -0.00343 0.00276 -0.00051 0.01310 + 78 4PY -0.00258 -0.00386 -0.00411 0.00734 0.00655 + 79 4PZ -0.00019 0.00252 0.00434 0.00387 -0.01226 + 80 5PX 0.05065 0.08432 -0.10350 0.04436 0.04361 + 81 5PY -0.01751 0.02784 -0.00339 -0.04147 0.17096 + 82 5PZ -0.02722 -0.03016 -0.05290 -0.06803 -0.34967 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.15318 0.17166 0.20820 0.22204 0.24418 + 1 1 C 1S 0.00000 0.03578 -0.01246 0.02698 0.00000 + 2 2S 0.00000 -0.23313 0.02548 -0.12538 0.00000 + 3 3S 0.00000 1.96503 0.16730 1.01070 0.00000 + 4 4S 0.00000 9.50350 -2.88693 -0.29159 0.00000 + 5 5PX 0.00000 0.01972 -0.01965 0.02395 0.00000 + 6 5PY 0.00000 -0.10518 -0.02173 0.07325 0.00000 + 7 5PZ 0.10271 0.00000 0.00000 0.00000 0.00287 + 8 6PX 0.00000 -0.25244 0.63680 -0.22689 0.00000 + 9 6PY 0.00000 0.35107 0.00666 0.73003 0.00000 + 10 6PZ -1.47857 0.00000 0.00000 0.00000 0.38305 + 11 7PX 0.00000 -1.20782 -1.50947 -0.42988 0.00000 + 12 7PY 0.00000 0.54258 -0.04999 0.14143 0.00000 + 13 7PZ -4.84991 0.00000 0.00000 0.00000 -1.74396 + 14 8D 0 0.00000 0.00124 0.03108 0.02096 0.00000 + 15 8D+1 0.00603 0.00000 0.00000 0.00000 0.01192 + 16 8D-1 -0.00263 0.00000 0.00000 0.00000 -0.01457 + 17 8D+2 0.00000 -0.00007 -0.00579 0.00227 0.00000 + 18 8D-2 0.00000 -0.00083 0.01875 0.00597 0.00000 + 19 9D 0 0.00000 0.00077 -0.10990 -0.04105 0.00000 + 20 9D+1 -0.24260 0.00000 0.00000 0.00000 -0.14428 + 21 9D-1 -0.26151 0.00000 0.00000 0.00000 0.66030 + 22 9D+2 0.00000 0.06031 0.02325 0.29763 0.00000 + 23 9D-2 0.00000 0.04443 -0.05574 0.06758 0.00000 + 24 2 O 1S 0.00000 0.01109 0.01321 -0.03771 0.00000 + 25 2S 0.00000 -0.03766 -0.07686 0.10625 0.00000 + 26 3S 0.00000 0.02484 0.24684 0.06380 0.00000 + 27 4S 0.00000 -2.22550 5.93712 0.26995 0.00000 + 28 5PX 0.00000 -0.02323 -0.15676 0.04489 0.00000 + 29 5PY 0.00000 0.05957 -0.02183 -0.05233 0.00000 + 30 5PZ 0.05012 0.00000 0.00000 0.00000 -0.15753 + 31 6PX 0.00000 -0.01583 0.12814 -0.07985 0.00000 + 32 6PY 0.00000 0.00174 -0.15651 0.11667 0.00000 + 33 6PZ 0.04467 0.00000 0.00000 0.00000 -0.13474 + 34 7PX 0.00000 0.32272 3.04039 -0.27177 0.00000 + 35 7PY 0.00000 -0.97016 0.83157 2.84858 0.00000 + 36 7PZ 0.69458 0.00000 0.00000 0.00000 2.06480 + 37 8D 0 0.00000 -0.00020 0.00611 0.01077 0.00000 + 38 8D+1 0.00118 0.00000 0.00000 0.00000 -0.00824 + 39 8D-1 0.00073 0.00000 0.00000 0.00000 -0.02046 + 40 8D+2 0.00000 -0.00189 0.00033 0.00915 0.00000 + 41 8D-2 0.00000 -0.00009 -0.01005 -0.00677 0.00000 + 42 9D 0 0.00000 0.02063 -0.04719 -0.02394 0.00000 + 43 9D+1 0.01401 0.00000 0.00000 0.00000 0.03974 + 44 9D-1 0.01999 0.00000 0.00000 0.00000 0.10370 + 45 9D+2 0.00000 0.04333 0.03451 -0.04815 0.00000 + 46 9D-2 0.00000 0.01132 -0.02269 0.06257 0.00000 + 47 3 H 1S 0.00000 -0.03122 -0.02490 -0.00924 0.00000 + 48 2S 0.00000 -2.00103 0.71949 -1.83614 0.00000 + 49 3S 0.00000 -3.06209 -0.52474 -0.40959 0.00000 + 50 4PX 0.00000 -0.03300 0.01189 -0.00269 0.00000 + 51 4PY 0.00000 0.01390 0.00084 -0.00765 0.00000 + 52 4PZ -0.00569 0.00000 0.00000 0.00000 -0.00835 + 53 5PX 0.00000 -0.37356 0.31092 -0.44421 0.00000 + 54 5PY 0.00000 0.01069 -0.13362 0.49002 0.00000 + 55 5PZ 0.16265 0.00000 0.00000 0.00000 -0.29008 + 56 4 H 1S 0.00000 -0.00034 -0.00584 -0.00126 0.00000 + 57 2S 0.00000 0.07242 -3.88653 0.88016 0.00000 + 58 3S 0.00000 -0.00356 -1.08433 2.05354 0.00000 + 59 4PX 0.00000 0.00950 0.06116 -0.02241 0.00000 + 60 4PY 0.00000 -0.00466 -0.02311 0.01726 0.00000 + 61 4PZ 0.00106 0.00000 0.00000 0.00000 0.00980 + 62 5PX 0.00000 0.00109 0.85588 -0.65230 0.00000 + 63 5PY 0.00000 0.10063 -0.55728 -0.08447 0.00000 + 64 5PZ -0.04027 0.00000 0.00000 0.00000 -0.12996 + 65 5 H 1S 0.07919 -0.00096 0.01055 0.02173 0.02048 + 66 2S 2.74999 -1.47017 -0.63821 -0.88404 -0.86163 + 67 3S 5.37484 -0.97116 1.08321 -0.43795 1.20746 + 68 4PX -0.00633 0.01019 -0.00413 0.00295 0.00120 + 69 4PY -0.00754 0.00900 -0.00701 -0.00675 -0.01704 + 70 4PZ -0.01726 0.02232 0.00870 0.00966 -0.00645 + 71 5PX -0.30685 0.20301 0.01218 0.00166 0.37632 + 72 5PY -0.26116 0.00858 0.27858 0.28685 -0.21735 + 73 5PZ -0.41945 0.29962 0.28747 0.28227 0.29584 + 74 6 H 1S -0.07919 -0.00096 0.01055 0.02173 -0.02048 + 75 2S -2.74999 -1.47017 -0.63821 -0.88404 0.86163 + 76 3S -5.37484 -0.97116 1.08321 -0.43795 -1.20746 + 77 4PX 0.00633 0.01019 -0.00413 0.00295 -0.00120 + 78 4PY 0.00754 0.00900 -0.00701 -0.00675 0.01704 + 79 4PZ -0.01726 -0.02232 -0.00870 -0.00966 -0.00645 + 80 5PX 0.30685 0.20301 0.01218 0.00166 -0.37632 + 81 5PY 0.26116 0.00858 0.27858 0.28685 0.21735 + 82 5PZ -0.41945 -0.29962 -0.28747 -0.28227 0.29584 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.28109 0.28158 0.32613 0.33844 0.38386 + 1 1 C 1S 0.00000 0.00751 0.00611 -0.00121 -0.04459 + 2 2S 0.00000 -0.01808 -0.02353 0.02438 0.08112 + 3 3S 0.00000 -0.06461 -0.01250 0.29716 0.38914 + 4 4S 0.00000 1.77525 3.02558 -0.92380 3.13162 + 5 5PX 0.00000 -0.24057 0.14747 0.03617 0.03171 + 6 5PY 0.00000 0.02563 0.07577 -0.17348 0.13783 + 7 5PZ 0.25897 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.52641 1.32301 0.44764 0.38255 + 9 6PY 0.00000 -0.73137 -0.92855 1.13767 1.40823 + 10 6PZ 1.01511 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 1.32138 0.16094 0.92827 1.17882 + 12 7PY 0.00000 -0.97998 -2.19076 1.27724 0.86676 + 13 7PZ -1.32504 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.01203 -0.04580 0.04871 0.03777 + 15 8D+1 -0.05062 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.00164 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.05660 -0.04574 0.06743 0.01725 + 18 8D-2 0.00000 0.00157 -0.03294 -0.03085 -0.03740 + 19 9D 0 0.00000 -0.46500 0.12614 0.10661 -0.06008 + 20 9D+1 0.68619 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.09576 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.01867 -0.42319 0.21894 0.42593 + 23 9D-2 0.00000 0.24446 0.52493 0.43589 0.54920 + 24 2 O 1S 0.00000 -0.02002 -0.03958 0.01561 0.00718 + 25 2S 0.00000 0.08812 0.12957 -0.05762 -0.05501 + 26 3S 0.00000 -0.12786 -0.01201 -0.02726 0.16083 + 27 4S 0.00000 -2.22716 -3.44615 1.62883 1.60468 + 28 5PX 0.00000 0.08943 0.01086 0.10201 0.01652 + 29 5PY 0.00000 0.06981 0.07705 -0.18954 -0.02165 + 30 5PZ -0.05037 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.20194 0.01531 0.17508 0.14552 + 32 6PY 0.00000 -0.08943 -0.23332 0.12623 0.24349 + 33 6PZ -0.09619 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.40939 1.58252 0.23883 -0.67815 + 35 7PY 0.00000 -0.89943 -1.99909 -0.45098 0.53233 + 36 7PZ 0.76642 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00326 0.00581 0.00364 0.00573 + 38 8D+1 -0.00917 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.01119 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00467 -0.01056 -0.00790 0.01019 + 41 8D-2 0.00000 -0.01116 0.00722 0.00647 0.01222 + 42 9D 0 0.00000 0.05297 0.00136 -0.03848 -0.02539 + 43 9D+1 -0.01128 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.03523 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.05287 0.07906 -0.04746 -0.08607 + 46 9D-2 0.00000 0.05087 0.02100 0.00304 -0.00918 + 47 3 H 1S 0.00000 -0.07006 0.09696 0.07842 -0.05022 + 48 2S 0.00000 -0.71954 3.94546 1.16107 -1.33027 + 49 3S 0.00000 2.47814 -0.30718 1.10508 0.69133 + 50 4PX 0.00000 0.00821 0.00540 -0.00091 -0.01274 + 51 4PY 0.00000 0.01908 0.01657 -0.00895 -0.00575 + 52 4PZ 0.00531 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.35456 0.74700 -0.03183 0.42358 + 54 5PY 0.00000 0.23181 0.37029 0.00779 0.73087 + 55 5PZ 0.77360 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 -0.02883 -0.14726 -0.10224 -0.03966 + 57 2S 0.00000 -0.38224 -0.82788 -0.29148 0.06643 + 58 3S 0.00000 -0.63310 -2.07038 0.65961 0.37188 + 59 4PX 0.00000 0.00561 0.00490 -0.00347 0.00856 + 60 4PY 0.00000 -0.01893 -0.00561 -0.01530 0.00083 + 61 4PZ 0.00735 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 -0.40493 -0.39656 -0.67442 -0.01048 + 63 5PY 0.00000 -0.02626 0.41973 0.55708 0.59267 + 64 5PZ -0.48003 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.07754 0.04725 -0.05311 0.00173 -0.06827 + 66 2S -2.09621 0.87881 -1.15779 -0.72522 -2.16667 + 67 3S 2.13160 -1.11683 0.76111 -0.86974 -1.14536 + 68 4PX -0.00458 -0.00283 -0.00309 0.00131 0.00577 + 69 4PY 0.00512 0.00115 0.00481 -0.01135 -0.00158 + 70 4PZ -0.00222 0.00291 -0.00188 0.00200 0.01371 + 71 5PX -0.38078 -0.47485 0.14877 0.08623 -0.50498 + 72 5PY 0.27506 -0.00497 0.12249 -0.51326 -0.35367 + 73 5PZ 0.18976 0.28032 0.01073 0.60387 0.23121 + 74 6 H 1S 0.07754 0.04725 -0.05311 0.00173 -0.06827 + 75 2S 2.09621 0.87881 -1.15779 -0.72522 -2.16667 + 76 3S -2.13160 -1.11683 0.76111 -0.86974 -1.14536 + 77 4PX 0.00458 -0.00283 -0.00309 0.00131 0.00577 + 78 4PY -0.00512 0.00115 0.00481 -0.01135 -0.00158 + 79 4PZ -0.00222 -0.00291 0.00188 -0.00200 -0.01371 + 80 5PX 0.38078 -0.47485 0.14877 0.08623 -0.50498 + 81 5PY -0.27506 -0.00497 0.12249 -0.51326 -0.35367 + 82 5PZ 0.18976 -0.28032 -0.01073 -0.60387 -0.23121 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.39238 0.41990 0.43687 0.43973 0.46338 + 1 1 C 1S 0.00000 0.04844 -0.04686 0.00000 0.10146 + 2 2S 0.00000 -0.07181 0.03626 0.00000 -0.13597 + 3 3S 0.00000 -1.17071 1.48927 0.00000 -2.19683 + 4 4S 0.00000 -2.98618 2.85996 0.00000 -9.48050 + 5 5PX 0.00000 0.06382 0.12661 0.00000 0.01464 + 6 5PY 0.00000 -0.00369 -0.06068 0.00000 0.13296 + 7 5PZ 0.18561 0.00000 0.00000 -0.03149 0.00000 + 8 6PX 0.00000 1.75464 3.38647 0.00000 0.46489 + 9 6PY 0.00000 -0.65042 -0.01574 0.00000 0.35131 + 10 6PZ 0.92875 0.00000 0.00000 -3.26484 0.00000 + 11 7PX 0.00000 1.72633 3.12191 0.00000 0.51039 + 12 7PY 0.00000 -0.44351 -0.30670 0.00000 0.56605 + 13 7PZ 2.81385 0.00000 0.00000 -1.79414 0.00000 + 14 8D 0 0.00000 0.02696 0.03962 0.00000 0.00178 + 15 8D+1 0.05113 0.00000 0.00000 -0.05073 0.00000 + 16 8D-1 -0.02545 0.00000 0.00000 -0.00946 0.00000 + 17 8D+2 0.00000 -0.03391 -0.03337 0.00000 -0.01267 + 18 8D-2 0.00000 -0.03686 0.03320 0.00000 0.01411 + 19 9D 0 0.00000 -0.50050 0.58481 0.00000 0.23879 + 20 9D+1 -0.49173 0.00000 0.00000 -0.10167 0.00000 + 21 9D-1 0.69167 0.00000 0.00000 -0.22493 0.00000 + 22 9D+2 0.00000 -0.17000 -0.33813 0.00000 -0.31009 + 23 9D-2 0.00000 0.96909 0.09607 0.00000 -0.56857 + 24 2 O 1S 0.00000 -0.00409 0.00975 0.00000 -0.00578 + 25 2S 0.00000 0.04084 -0.01793 0.00000 -0.01328 + 26 3S 0.00000 -0.19988 -0.04816 0.00000 0.19489 + 27 4S 0.00000 -3.85550 -1.07342 0.00000 11.25450 + 28 5PX 0.00000 -0.12527 0.07680 0.00000 0.10466 + 29 5PY 0.00000 0.05943 -0.00946 0.00000 0.20539 + 30 5PZ -0.04769 0.00000 0.00000 -0.10143 0.00000 + 31 6PX 0.00000 -0.25781 0.05253 0.00000 0.50760 + 32 6PY 0.00000 -0.07304 0.01458 0.00000 0.34322 + 33 6PZ 0.03153 0.00000 0.00000 -0.24726 0.00000 + 34 7PX 0.00000 -2.07328 -0.55562 0.00000 1.34647 + 35 7PY 0.00000 -1.16214 0.32817 0.00000 1.95272 + 36 7PZ -1.74817 0.00000 0.00000 -0.34557 0.00000 + 37 8D 0 0.00000 -0.00734 -0.00321 0.00000 0.01447 + 38 8D+1 0.01464 0.00000 0.00000 0.02309 0.00000 + 39 8D-1 0.00567 0.00000 0.00000 -0.01554 0.00000 + 40 8D+2 0.00000 0.01086 -0.01668 0.00000 0.01795 + 41 8D-2 0.00000 0.00392 -0.00571 0.00000 0.01993 + 42 9D 0 0.00000 0.06534 0.01200 0.00000 -0.07543 + 43 9D+1 -0.03430 0.00000 0.00000 -0.09772 0.00000 + 44 9D-1 0.05742 0.00000 0.00000 0.08923 0.00000 + 45 9D+2 0.00000 -0.07442 0.05243 0.00000 0.01224 + 46 9D-2 0.00000 0.03976 -0.01525 0.00000 -0.13180 + 47 3 H 1S 0.00000 0.00701 -0.05620 0.00000 0.02775 + 48 2S 0.00000 4.52539 4.38554 0.00000 1.50793 + 49 3S 0.00000 1.57765 2.63618 0.00000 1.72348 + 50 4PX 0.00000 0.01884 0.02542 0.00000 0.01383 + 51 4PY 0.00000 0.00186 -0.01264 0.00000 -0.01769 + 52 4PZ -0.00453 0.00000 0.00000 0.00818 0.00000 + 53 5PX 0.00000 1.04580 0.73880 0.00000 -0.45286 + 54 5PY 0.00000 0.74707 -0.70845 0.00000 -0.11002 + 55 5PZ -0.83304 0.00000 0.00000 1.02248 0.00000 + 56 4 H 1S 0.00000 0.08428 -0.01317 0.00000 -0.08537 + 57 2S 0.00000 3.35295 -0.22163 0.00000 -5.12271 + 58 3S 0.00000 -0.32545 -0.62035 0.00000 -0.00035 + 59 4PX 0.00000 -0.02877 -0.00623 0.00000 0.04837 + 60 4PY 0.00000 0.01389 0.00641 0.00000 0.00787 + 61 4PZ -0.00416 0.00000 0.00000 0.00873 0.00000 + 62 5PX 0.00000 0.31165 -0.21508 0.00000 0.99371 + 63 5PY 0.00000 0.65939 -1.08282 0.00000 -0.43660 + 64 5PZ 0.62269 0.00000 0.00000 1.19306 0.00000 + 65 5 H 1S -0.04226 0.04780 0.01211 -0.03278 0.02813 + 66 2S -1.05155 0.69134 -3.53436 4.15546 0.88959 + 67 3S -2.07201 -0.03058 -1.53716 1.58002 0.51974 + 68 4PX 0.00769 -0.01350 0.00584 -0.01385 0.00323 + 69 4PY 0.01070 0.00062 0.01061 -0.01364 0.00089 + 70 4PZ 0.01176 -0.00332 0.01812 -0.01247 -0.00374 + 71 5PX 0.51890 -0.50014 -0.21372 -0.91751 0.03261 + 72 5PY -1.11790 -0.52780 0.50986 -0.64001 0.67566 + 73 5PZ -0.16172 0.91581 0.64404 -0.89614 -0.14030 + 74 6 H 1S 0.04226 0.04780 0.01211 0.03278 0.02813 + 75 2S 1.05155 0.69134 -3.53436 -4.15546 0.88959 + 76 3S 2.07201 -0.03058 -1.53716 -1.58002 0.51974 + 77 4PX -0.00769 -0.01350 0.00584 0.01385 0.00323 + 78 4PY -0.01070 0.00062 0.01061 0.01364 0.00089 + 79 4PZ 0.01176 0.00332 -0.01812 -0.01247 0.00374 + 80 5PX -0.51890 -0.50014 -0.21372 0.91751 0.03261 + 81 5PY 1.11790 -0.52780 0.50986 0.64001 0.67566 + 82 5PZ -0.16172 -0.91581 -0.64404 -0.89614 0.14030 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.47188 0.51825 0.55307 0.57663 0.60960 + 1 1 C 1S 0.00000 0.00000 -0.04700 -0.06191 -0.09384 + 2 2S 0.00000 0.00000 -0.12894 -0.08292 -0.04326 + 3 3S 0.00000 0.00000 5.13697 5.51577 6.40430 + 4 4S 0.00000 0.00000 4.98340 1.01753 -1.51021 + 5 5PX 0.00000 0.00000 -0.02997 -0.08358 0.20548 + 6 5PY 0.00000 0.00000 0.32037 0.10427 -0.17308 + 7 5PZ -0.05438 0.00595 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 1.40106 -1.51608 0.32865 + 9 6PY 0.00000 0.00000 2.64984 1.75691 -0.60822 + 10 6PZ -3.13974 0.05349 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.21379 -0.60221 0.25171 + 12 7PY 0.00000 0.00000 0.71636 0.99570 0.19544 + 13 7PZ -2.50243 -0.20189 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00803 -0.00305 -0.00549 + 15 8D+1 -0.02440 0.00122 0.00000 0.00000 0.00000 + 16 8D-1 -0.03394 -0.00159 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00892 0.01759 -0.01434 + 18 8D-2 0.00000 0.00000 0.00371 0.00013 -0.00363 + 19 9D 0 0.00000 0.00000 -0.05703 -0.02342 -1.33759 + 20 9D+1 -1.04991 -0.19247 0.00000 0.00000 0.00000 + 21 9D-1 -0.40496 -0.09164 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.82143 -0.45411 1.04066 + 23 9D-2 0.00000 0.00000 0.03139 0.23237 -0.78569 + 24 2 O 1S 0.00000 0.00000 -0.05171 0.01293 0.01759 + 25 2S 0.00000 0.00000 0.07521 0.00558 -0.02994 + 26 3S 0.00000 0.00000 0.64212 -0.39117 -0.12528 + 27 4S 0.00000 0.00000 -0.85993 0.77017 7.04635 + 28 5PX 0.00000 0.00000 0.04868 -0.03606 0.04274 + 29 5PY 0.00000 0.00000 0.10289 0.12963 -0.09905 + 30 5PZ -0.04688 0.00378 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00389 0.07218 0.28925 + 32 6PY 0.00000 0.00000 0.00236 0.40046 -0.44106 + 33 6PZ 0.12785 0.01397 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 1.02530 -1.47862 0.75679 + 35 7PY 0.00000 0.00000 -1.89382 1.81688 2.29430 + 36 7PZ 0.73128 0.20374 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00451 0.00416 -0.01335 + 38 8D+1 -0.02062 -0.00759 0.00000 0.00000 0.00000 + 39 8D-1 0.00945 0.00347 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00998 -0.01219 -0.00273 + 41 8D-2 0.00000 0.00000 0.00933 -0.00827 0.01305 + 42 9D 0 0.00000 0.00000 0.02520 -0.01760 0.00852 + 43 9D+1 0.07605 0.01381 0.00000 0.00000 0.00000 + 44 9D-1 0.01408 -0.01212 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.03367 0.02010 -0.00127 + 46 9D-2 0.00000 0.00000 -0.05090 0.05002 -0.00589 + 47 3 H 1S 0.00000 0.00000 -0.01541 -0.05859 0.14857 + 48 2S 0.00000 0.00000 0.86973 -3.94109 -4.99400 + 49 3S 0.00000 0.00000 -0.81926 -1.19673 0.92298 + 50 4PX 0.00000 0.00000 -0.00024 -0.01451 -0.00716 + 51 4PY 0.00000 0.00000 0.02426 -0.01518 -0.00328 + 52 4PZ 0.00621 -0.03068 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.37764 -1.18253 -1.20427 + 54 5PY 0.00000 0.00000 -1.72258 1.48142 0.89555 + 55 5PZ 0.01490 1.21932 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00000 -0.01493 0.01571 -0.08312 + 57 2S 0.00000 0.00000 -1.02328 1.69165 -4.41172 + 58 3S 0.00000 0.00000 -0.40583 1.23162 0.34722 + 59 4PX 0.00000 0.00000 -0.00314 -0.00749 0.01839 + 60 4PY 0.00000 0.00000 0.00249 -0.00195 0.00194 + 61 4PZ -0.01062 -0.00003 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.43757 -0.22846 0.91908 + 63 5PY 0.00000 0.00000 0.96472 -0.81619 -1.07926 + 64 5PZ -0.86623 -0.26725 0.00000 0.00000 0.00000 + 65 5 H 1S -0.05286 -0.01181 -0.00139 0.00151 -0.09418 + 66 2S 4.91722 0.15156 -3.62215 -1.90258 -1.47136 + 67 3S 2.02724 0.14242 -0.55589 -0.27953 -0.55360 + 68 4PX -0.00986 -0.02722 0.00308 -0.01252 0.01694 + 69 4PY 0.00059 -0.00094 0.01671 0.00837 -0.01912 + 70 4PZ -0.01689 0.01580 0.00397 0.00234 -0.00597 + 71 5PX -0.39557 1.25173 0.69523 1.29086 -0.45733 + 72 5PY -1.23611 0.09939 -0.11963 -0.46709 1.52425 + 73 5PZ -0.47977 -0.64352 1.39824 0.75311 1.23697 + 74 6 H 1S 0.05286 0.01181 -0.00139 0.00151 -0.09418 + 75 2S -4.91722 -0.15156 -3.62215 -1.90258 -1.47136 + 76 3S -2.02724 -0.14242 -0.55589 -0.27953 -0.55360 + 77 4PX 0.00986 0.02722 0.00308 -0.01252 0.01694 + 78 4PY -0.00059 0.00094 0.01671 0.00837 -0.01912 + 79 4PZ -0.01689 0.01580 -0.00397 -0.00234 0.00597 + 80 5PX 0.39557 -1.25173 0.69523 1.29086 -0.45733 + 81 5PY 1.23611 -0.09939 -0.11963 -0.46709 1.52425 + 82 5PZ -0.47977 -0.64352 -1.39824 -0.75311 -1.23697 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.62702 0.63435 0.65531 0.66202 0.68225 + 1 1 C 1S 0.00000 0.07506 -0.01668 0.00000 -0.01397 + 2 2S 0.00000 0.02313 -0.04115 0.00000 0.06930 + 3 3S 0.00000 -6.05775 1.86504 0.00000 0.84950 + 4 4S 0.00000 -0.47535 -0.35495 0.00000 1.74373 + 5 5PX 0.00000 0.13734 -0.14966 0.00000 -0.05852 + 6 5PY 0.00000 0.17897 -0.08739 0.00000 -0.04618 + 7 5PZ 0.29257 0.00000 0.00000 -0.15350 0.00000 + 8 6PX 0.00000 3.48050 5.56513 0.00000 5.67134 + 9 6PY 0.00000 0.34882 -0.63638 0.00000 2.22650 + 10 6PZ -2.02835 0.00000 0.00000 -7.51565 0.00000 + 11 7PX 0.00000 0.52657 -0.88459 0.00000 0.35169 + 12 7PY 0.00000 0.29752 -0.43823 0.00000 -0.53066 + 13 7PZ 1.24181 0.00000 0.00000 -0.93077 0.00000 + 14 8D 0 0.00000 0.00874 -0.01323 0.00000 0.02740 + 15 8D+1 0.00477 0.00000 0.00000 0.00649 0.00000 + 16 8D-1 -0.01994 0.00000 0.00000 -0.00087 0.00000 + 17 8D+2 0.00000 0.00255 -0.02987 0.00000 0.03368 + 18 8D-2 0.00000 0.01896 0.00683 0.00000 0.01073 + 19 9D 0 0.00000 -1.09532 2.06929 0.00000 1.53747 + 20 9D+1 -2.27027 0.00000 0.00000 -0.15615 0.00000 + 21 9D-1 -1.09638 0.00000 0.00000 -0.73283 0.00000 + 22 9D+2 0.00000 -0.33998 -0.27841 0.00000 -0.46844 + 23 9D-2 0.00000 -0.06607 0.71600 0.00000 0.74069 + 24 2 O 1S 0.00000 -0.02539 -0.03204 0.00000 0.07127 + 25 2S 0.00000 0.03314 -0.01472 0.00000 -0.05294 + 26 3S 0.00000 0.36369 1.07533 0.00000 -1.66613 + 27 4S 0.00000 -0.50980 3.73393 0.00000 -4.91466 + 28 5PX 0.00000 0.03813 0.18057 0.00000 -0.13422 + 29 5PY 0.00000 0.12383 -0.08665 0.00000 0.02117 + 30 5PZ -0.13541 0.00000 0.00000 0.00905 0.00000 + 31 6PX 0.00000 0.14260 0.55502 0.00000 -0.91501 + 32 6PY 0.00000 0.30597 -0.51967 0.00000 0.71708 + 33 6PZ -0.44573 0.00000 0.00000 0.17214 0.00000 + 34 7PX 0.00000 0.10324 1.83702 0.00000 0.15667 + 35 7PY 0.00000 -0.09962 -0.52860 0.00000 -0.45754 + 36 7PZ -0.79802 0.00000 0.00000 0.42595 0.00000 + 37 8D 0 0.00000 -0.01056 -0.00332 0.00000 0.00852 + 38 8D+1 -0.01285 0.00000 0.00000 0.00050 0.00000 + 39 8D-1 0.01268 0.00000 0.00000 0.00345 0.00000 + 40 8D+2 0.00000 0.00834 0.00862 0.00000 0.00137 + 41 8D-2 0.00000 -0.00607 -0.00057 0.00000 0.00215 + 42 9D 0 0.00000 0.03459 -0.01776 0.00000 -0.12852 + 43 9D+1 0.03776 0.00000 0.00000 0.03438 0.00000 + 44 9D-1 -0.01282 0.00000 0.00000 -0.00083 0.00000 + 45 9D+2 0.00000 0.01791 0.04739 0.00000 -0.10987 + 46 9D-2 0.00000 0.08432 -0.08107 0.00000 -0.07760 + 47 3 H 1S 0.00000 0.10852 -0.01988 0.00000 -0.08265 + 48 2S 0.00000 7.97383 12.57744 0.00000 12.35017 + 49 3S 0.00000 0.96641 -0.93843 0.00000 0.18781 + 50 4PX 0.00000 -0.00590 -0.00209 0.00000 0.00873 + 51 4PY 0.00000 0.01839 -0.03370 0.00000 -0.04041 + 52 4PZ 0.04461 0.00000 0.00000 0.01362 0.00000 + 53 5PX 0.00000 3.89821 4.96728 0.00000 4.47687 + 54 5PY 0.00000 -1.76416 -0.32591 0.00000 -1.53661 + 55 5PZ -2.28843 0.00000 0.00000 -0.31348 0.00000 + 56 4 H 1S 0.00000 0.01124 -0.07082 0.00000 0.24445 + 57 2S 0.00000 -1.11090 -3.89149 0.00000 6.32767 + 58 3S 0.00000 -0.00854 -1.00778 0.00000 0.20009 + 59 4PX 0.00000 0.01044 0.00973 0.00000 -0.01910 + 60 4PY 0.00000 0.01286 0.00318 0.00000 -0.01571 + 61 4PZ -0.02570 0.00000 0.00000 0.01950 0.00000 + 62 5PX 0.00000 -0.02624 1.56249 0.00000 -2.94089 + 63 5PY 0.00000 -1.29585 0.30317 0.00000 2.28392 + 64 5PZ 0.45071 0.00000 0.00000 -0.98030 0.00000 + 65 5 H 1S -0.12936 -0.05630 0.05888 0.10115 -0.03395 + 66 2S 6.81872 -0.48011 -7.30430 12.70799 -7.56724 + 67 3S -1.42956 -0.37112 0.83259 0.99937 -0.21138 + 68 4PX -0.01737 -0.00958 -0.02699 0.00242 -0.01333 + 69 4PY -0.03192 0.02211 0.01328 -0.00350 -0.01668 + 70 4PZ 0.00670 -0.00422 0.01861 0.02262 0.00497 + 71 5PX -0.33126 0.19039 2.40675 -2.35645 1.85357 + 72 5PY -0.05272 -1.00720 1.74561 -1.79885 1.44344 + 73 5PZ -2.57640 0.67904 1.42913 -4.88494 1.94003 + 74 6 H 1S 0.12936 -0.05630 0.05888 -0.10115 -0.03395 + 75 2S -6.81872 -0.48011 -7.30430 -12.70799 -7.56724 + 76 3S 1.42956 -0.37112 0.83259 -0.99937 -0.21138 + 77 4PX 0.01737 -0.00958 -0.02699 -0.00242 -0.01333 + 78 4PY 0.03192 0.02211 0.01328 0.00350 -0.01668 + 79 4PZ 0.00670 0.00422 -0.01861 0.02262 -0.00497 + 80 5PX 0.33126 0.19039 2.40675 2.35645 1.85357 + 81 5PY 0.05272 -1.00720 1.74561 1.79885 1.44344 + 82 5PZ -2.57640 -0.67904 -1.42913 -4.88494 -1.94003 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 0.73033 0.74477 0.75632 0.91035 0.96380 + 1 1 C 1S -0.03671 0.00000 -0.02624 0.02709 0.00000 + 2 2S 0.13498 0.00000 0.07047 0.13188 0.00000 + 3 3S -2.75304 0.00000 -0.74365 -2.54948 0.00000 + 4 4S -1.56955 0.00000 0.29181 -1.14637 0.00000 + 5 5PX -0.01131 0.00000 -0.02341 -0.37333 0.00000 + 6 5PY -0.28043 0.00000 -0.14923 -0.38382 0.00000 + 7 5PZ 0.00000 0.04144 0.00000 0.00000 -0.62956 + 8 6PX 0.86155 0.00000 -0.83818 1.39597 0.00000 + 9 6PY -2.33977 0.00000 -1.57509 5.14650 0.00000 + 10 6PZ 0.00000 -2.20670 0.00000 0.00000 3.39737 + 11 7PX -0.65378 0.00000 0.68052 0.20022 0.00000 + 12 7PY -0.56723 0.00000 -0.60646 1.06429 0.00000 + 13 7PZ 0.00000 0.66075 0.00000 0.00000 1.67115 + 14 8D 0 0.02423 0.00000 0.03341 0.17489 0.00000 + 15 8D+1 0.00000 -0.00593 0.00000 0.00000 0.22294 + 16 8D-1 0.00000 -0.01594 0.00000 0.00000 0.20382 + 17 8D+2 0.06262 0.00000 0.00995 0.07550 0.00000 + 18 8D-2 -0.00490 0.00000 0.03483 0.03743 0.00000 + 19 9D 0 -0.37866 0.00000 -2.20437 -0.21749 0.00000 + 20 9D+1 0.00000 -2.66063 0.00000 0.00000 -1.15157 + 21 9D-1 0.00000 2.78369 0.00000 0.00000 -0.43628 + 22 9D+2 -3.04147 0.00000 -0.59828 0.80401 0.00000 + 23 9D-2 -1.69471 0.00000 2.70424 0.62968 0.00000 + 24 2 O 1S 0.03154 0.00000 0.04708 -0.04302 0.00000 + 25 2S 0.00292 0.00000 -0.05497 -0.05446 0.00000 + 26 3S -1.09712 0.00000 -1.07959 1.36964 0.00000 + 27 4S -0.28434 0.00000 -1.85527 1.88770 0.00000 + 28 5PX 0.04937 0.00000 0.04574 0.14730 0.00000 + 29 5PY -0.26388 0.00000 -0.08828 0.00332 0.00000 + 30 5PZ 0.00000 0.18447 0.00000 0.00000 -0.05155 + 31 6PX 0.00226 0.00000 0.86785 -0.37082 0.00000 + 32 6PY -1.18329 0.00000 -0.69438 1.41205 0.00000 + 33 6PZ 0.00000 0.94052 0.00000 0.00000 -0.43722 + 34 7PX 0.71149 0.00000 0.42085 -0.76078 0.00000 + 35 7PY -0.87297 0.00000 -1.29879 1.06620 0.00000 + 36 7PZ 0.00000 0.02379 0.00000 0.00000 -1.39929 + 37 8D 0 0.00884 0.00000 -0.01722 0.00306 0.00000 + 38 8D+1 0.00000 -0.00669 0.00000 0.00000 0.00232 + 39 8D-1 0.00000 -0.03383 0.00000 0.00000 0.01428 + 40 8D+2 -0.01111 0.00000 0.02374 -0.01782 0.00000 + 41 8D-2 0.01884 0.00000 -0.04138 0.01205 0.00000 + 42 9D 0 -0.03527 0.00000 -0.10722 -0.29091 0.00000 + 43 9D+1 0.00000 0.03541 0.00000 0.00000 -0.23134 + 44 9D-1 0.00000 0.23982 0.00000 0.00000 -0.50688 + 45 9D+2 -0.09540 0.00000 0.08703 -0.71644 0.00000 + 46 9D-2 -0.09479 0.00000 0.08257 -0.06312 0.00000 + 47 3 H 1S -0.02134 0.00000 -0.08173 -0.13745 0.00000 + 48 2S 4.98669 0.00000 -0.52720 0.49231 0.00000 + 49 3S -0.46464 0.00000 0.74870 -0.11735 0.00000 + 50 4PX -0.01175 0.00000 0.00573 0.07670 0.00000 + 51 4PY -0.01974 0.00000 -0.01566 -0.08151 0.00000 + 52 4PZ 0.00000 0.01586 0.00000 0.00000 -0.06330 + 53 5PX 0.92494 0.00000 -0.49337 0.18708 0.00000 + 54 5PY -2.09471 0.00000 1.62137 -0.48012 0.00000 + 55 5PZ 0.00000 -2.10792 0.00000 0.00000 -1.23728 + 56 4 H 1S -0.16996 0.00000 0.25611 -0.12374 0.00000 + 57 2S -3.56191 0.00000 -0.96310 2.89597 0.00000 + 58 3S -0.63891 0.00000 -0.67483 0.73535 0.00000 + 59 4PX -0.03410 0.00000 0.07895 -0.12474 0.00000 + 60 4PY 0.02463 0.00000 -0.07040 0.02108 0.00000 + 61 4PZ 0.00000 -0.02278 0.00000 0.00000 0.01973 + 62 5PX 1.49462 0.00000 0.32159 -0.71448 0.00000 + 63 5PY -0.83170 0.00000 0.42263 0.79334 0.00000 + 64 5PZ 0.00000 0.05108 0.00000 0.00000 0.63156 + 65 5 H 1S -0.03860 -0.02181 0.02056 0.07751 0.36470 + 66 2S 1.92563 4.26560 2.33767 -1.52205 -2.17666 + 67 3S 0.77442 -0.74233 -0.06587 -0.16153 -1.00140 + 68 4PX -0.00177 -0.01450 0.00387 0.01672 0.11161 + 69 4PY -0.01413 -0.01257 -0.00602 0.02719 0.14355 + 70 4PZ 0.01002 -0.00964 0.00750 0.08368 0.14718 + 71 5PX 0.96221 0.46988 -1.32588 -0.37926 0.62643 + 72 5PY -0.52624 -2.24904 -1.50617 -0.69678 0.23373 + 73 5PZ -0.51150 -1.51158 0.37528 0.60454 0.06381 + 74 6 H 1S -0.03860 0.02181 0.02056 0.07751 -0.36470 + 75 2S 1.92563 -4.26560 2.33767 -1.52205 2.17666 + 76 3S 0.77442 0.74233 -0.06587 -0.16153 1.00140 + 77 4PX -0.00177 0.01450 0.00387 0.01672 -0.11161 + 78 4PY -0.01413 0.01257 -0.00602 0.02719 -0.14355 + 79 4PZ -0.01002 -0.00964 -0.00750 -0.08368 0.14718 + 80 5PX 0.96221 -0.46988 -1.32588 -0.37926 -0.62643 + 81 5PY -0.52624 2.24904 -1.50617 -0.69678 -0.23373 + 82 5PZ 0.51150 -1.51158 -0.37528 -0.60454 0.06381 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 1.00078 1.04384 1.11154 1.19365 1.23169 + 1 1 C 1S 0.00238 0.03714 0.02372 0.00000 -0.00642 + 2 2S 0.03844 -0.18235 -0.64132 0.00000 0.20810 + 3 3S -0.53523 0.57904 3.19857 0.00000 -0.18530 + 4 4S 1.16891 2.75038 4.92396 0.00000 -3.17120 + 5 5PX 0.24012 0.62569 -0.33513 0.00000 0.17414 + 6 5PY 0.09883 -0.41349 -0.07390 0.00000 -0.04019 + 7 5PZ 0.00000 0.00000 0.00000 0.62668 0.00000 + 8 6PX -0.02981 -2.80590 2.36319 0.00000 0.44958 + 9 6PY 1.24585 3.45151 -1.64266 0.00000 -0.07407 + 10 6PZ 0.00000 0.00000 0.00000 -5.16944 0.00000 + 11 7PX 0.14237 -0.90546 0.95800 0.00000 0.07535 + 12 7PY -0.13986 0.63379 -0.58571 0.00000 0.59022 + 13 7PZ 0.00000 0.00000 0.00000 -0.78946 0.00000 + 14 8D 0 -0.12618 -0.04405 0.13660 0.00000 0.03442 + 15 8D+1 0.00000 0.00000 0.00000 -0.02480 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.01141 0.00000 + 17 8D+2 0.08908 0.26829 0.06637 0.00000 -0.03272 + 18 8D-2 -0.09842 -0.04258 0.06413 0.00000 0.11228 + 19 9D 0 0.01553 0.90543 -1.09245 0.00000 -0.49414 + 20 9D+1 0.00000 0.00000 0.00000 0.32262 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.81817 0.00000 + 22 9D+2 0.04338 -0.28338 -0.50526 0.00000 0.43568 + 23 9D-2 2.97665 0.31774 -0.24845 0.00000 -1.97789 + 24 2 O 1S 0.01191 -0.02603 0.01518 0.00000 -0.02426 + 25 2S 0.10511 -0.06509 0.10880 0.00000 0.01068 + 26 3S -1.13316 1.07385 -1.22395 0.00000 1.01025 + 27 4S -8.51974 -0.24255 -3.56102 0.00000 6.57368 + 28 5PX 0.17024 -0.16942 0.05709 0.00000 -0.16232 + 29 5PY -0.02510 0.00125 0.01040 0.00000 -0.12261 + 30 5PZ 0.00000 0.00000 0.00000 -0.11729 0.00000 + 31 6PX -0.10658 0.26878 -0.24234 0.00000 0.18255 + 32 6PY 0.49374 0.74165 -0.49035 0.00000 -0.04447 + 33 6PZ 0.00000 0.00000 0.00000 0.20408 0.00000 + 34 7PX -2.03273 0.20656 -0.48368 0.00000 0.46480 + 35 7PY -1.22846 -0.26218 -0.40284 0.00000 0.60929 + 36 7PZ 0.00000 0.00000 0.00000 -0.34715 0.00000 + 37 8D 0 0.02226 -0.02052 0.00505 0.00000 -0.02540 + 38 8D+1 0.00000 0.00000 0.00000 0.00955 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.00087 0.00000 + 40 8D+2 -0.01767 0.00144 -0.01857 0.00000 0.00696 + 41 8D-2 0.00612 -0.02427 0.02246 0.00000 0.00188 + 42 9D 0 0.48548 -0.23471 0.43169 0.00000 0.48299 + 43 9D+1 0.00000 0.00000 0.00000 -0.80622 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.42640 0.00000 + 45 9D+2 -0.53431 -0.13407 0.23577 0.00000 -0.14251 + 46 9D-2 0.41057 0.09922 -0.19251 0.00000 -1.15745 + 47 3 H 1S 0.17547 0.48585 0.55683 0.00000 -0.30373 + 48 2S 3.28767 -2.82590 0.29149 0.00000 -1.31773 + 49 3S -0.20870 -0.98361 0.33270 0.00000 0.48736 + 50 4PX -0.10993 -0.31651 -0.06577 0.00000 0.01361 + 51 4PY 0.05408 0.08070 -0.05518 0.00000 -0.05020 + 52 4PZ 0.00000 0.00000 0.00000 -0.02399 0.00000 + 53 5PX 1.56651 -0.19993 0.33742 0.00000 -0.54783 + 54 5PY 0.81092 -0.32189 -0.14580 0.00000 -0.60834 + 55 5PZ 0.00000 0.00000 0.00000 0.87140 0.00000 + 56 4 H 1S -0.48874 0.21002 -0.21662 0.00000 0.11780 + 57 2S 9.51561 1.29412 0.19940 0.00000 -5.32544 + 58 3S 0.28853 0.33784 -0.47934 0.00000 0.11673 + 59 4PX -0.26694 0.10433 -0.08731 0.00000 0.09415 + 60 4PY 0.02141 -0.13351 0.06852 0.00000 -0.09761 + 61 4PZ 0.00000 0.00000 0.00000 -0.06113 0.00000 + 62 5PX -1.49132 -0.33339 -0.15951 0.00000 1.39410 + 63 5PY 2.16258 1.05344 -0.63599 0.00000 -0.73785 + 64 5PZ 0.00000 0.00000 0.00000 0.23431 0.00000 + 65 5 H 1S -0.20393 0.27403 0.64335 0.24667 -0.07952 + 66 2S -1.02107 -1.27450 -2.09438 5.44961 0.99879 + 67 3S -0.03618 -0.16017 -0.65478 0.57259 0.01644 + 68 4PX -0.00717 0.05529 0.10334 -0.04566 0.01239 + 69 4PY -0.04379 -0.03478 0.04060 -0.03569 0.00663 + 70 4PZ -0.09779 0.01449 0.19080 -0.11557 -0.05303 + 71 5PX 0.14925 0.87493 -0.47396 -1.17334 -0.18027 + 72 5PY -0.67044 -0.48649 0.16333 -0.76215 0.48010 + 73 5PZ 0.95969 -0.17796 0.50562 -1.12928 -0.05581 + 74 6 H 1S -0.20393 0.27403 0.64335 -0.24667 -0.07952 + 75 2S -1.02107 -1.27450 -2.09438 -5.44961 0.99879 + 76 3S -0.03618 -0.16017 -0.65478 -0.57259 0.01644 + 77 4PX -0.00717 0.05529 0.10334 0.04566 0.01239 + 78 4PY -0.04379 -0.03478 0.04060 0.03569 0.00663 + 79 4PZ 0.09779 -0.01449 -0.19080 -0.11557 0.05303 + 80 5PX 0.14925 0.87493 -0.47396 1.17334 -0.18027 + 81 5PY -0.67044 -0.48649 0.16333 0.76215 0.48010 + 82 5PZ -0.95969 0.17796 -0.50562 -1.12928 0.05581 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 1.23181 1.37170 1.42867 1.52410 1.61340 + 1 1 C 1S 0.00000 -0.00284 0.00000 0.01061 0.02286 + 2 2S 0.00000 0.09948 0.00000 -0.15904 0.15037 + 3 3S 0.00000 0.33986 0.00000 -3.41765 -1.05538 + 4 4S 0.00000 0.31801 0.00000 -1.94187 -1.14844 + 5 5PX 0.00000 -0.52303 0.00000 -0.10124 0.10552 + 6 5PY 0.00000 -0.28296 0.00000 0.74180 0.17477 + 7 5PZ 0.31506 0.00000 0.33777 0.00000 0.00000 + 8 6PX 0.00000 6.99362 0.00000 2.94530 0.36535 + 9 6PY 0.00000 2.10910 0.00000 -4.53011 1.85534 + 10 6PZ -1.27915 0.00000 -5.74274 0.00000 0.00000 + 11 7PX 0.00000 1.56874 0.00000 0.11956 0.24893 + 12 7PY 0.00000 0.16593 0.00000 -0.71441 0.25314 + 13 7PZ -0.33107 0.00000 -1.41903 0.00000 0.00000 + 14 8D 0 0.00000 -0.26124 0.00000 -0.26113 -0.29145 + 15 8D+1 0.00601 0.00000 0.43031 0.00000 0.00000 + 16 8D-1 0.08080 0.00000 0.22380 0.00000 0.00000 + 17 8D+2 0.00000 0.21333 0.00000 0.03278 0.44477 + 18 8D-2 0.00000 -0.08506 0.00000 0.00783 0.00425 + 19 9D 0 0.00000 1.72126 0.00000 0.60523 2.04604 + 20 9D+1 -0.70145 0.00000 -2.26001 0.00000 0.00000 + 21 9D-1 -0.82118 0.00000 -1.06459 0.00000 0.00000 + 22 9D+2 0.00000 -0.76240 0.00000 -1.76545 -0.39752 + 23 9D-2 0.00000 1.32746 0.00000 -0.53775 -0.54664 + 24 2 O 1S 0.00000 -0.01548 0.00000 0.00263 -0.03104 + 25 2S 0.00000 -0.09713 0.00000 0.11955 0.34129 + 26 3S 0.00000 1.15114 0.00000 -0.99622 -0.51073 + 27 4S 0.00000 0.86672 0.00000 1.60717 -0.16224 + 28 5PX 0.00000 -0.36838 0.00000 -0.06680 0.15654 + 29 5PY 0.00000 -0.17663 0.00000 0.51577 -0.35728 + 30 5PZ -0.20691 0.00000 0.41042 0.00000 0.00000 + 31 6PX 0.00000 0.58689 0.00000 0.23945 -0.93407 + 32 6PY 0.00000 0.38792 0.00000 -1.56240 1.66289 + 33 6PZ 0.21049 0.00000 -0.48157 0.00000 0.00000 + 34 7PX 0.00000 0.18888 0.00000 0.90037 -1.02784 + 35 7PY 0.00000 -0.58333 0.00000 -0.33303 0.70838 + 36 7PZ 0.11415 0.00000 0.33728 0.00000 0.00000 + 37 8D 0 0.00000 -0.02974 0.00000 0.01987 0.03919 + 38 8D+1 -0.00998 0.00000 0.00182 0.00000 0.00000 + 39 8D-1 0.00722 0.00000 -0.02314 0.00000 0.00000 + 40 8D+2 0.00000 0.00866 0.00000 0.04947 -0.04534 + 41 8D-2 0.00000 -0.00903 0.00000 0.00097 0.04639 + 42 9D 0 0.00000 0.19362 0.00000 -0.55138 -0.78026 + 43 9D+1 0.88668 0.00000 0.30145 0.00000 0.00000 + 44 9D-1 -0.88696 0.00000 0.52114 0.00000 0.00000 + 45 9D+2 0.00000 0.08843 0.00000 -0.71645 0.35740 + 46 9D-2 0.00000 0.08013 0.00000 -0.49423 -0.56230 + 47 3 H 1S 0.00000 0.68259 0.00000 0.68652 0.25343 + 48 2S 0.00000 10.25043 0.00000 6.39492 0.62220 + 49 3S 0.00000 1.27952 0.00000 0.32421 0.04467 + 50 4PX 0.00000 0.06436 0.00000 -0.02383 -0.04491 + 51 4PY 0.00000 0.05277 0.00000 -0.07450 -0.14743 + 52 4PZ 0.03662 0.00000 -0.15919 0.00000 0.00000 + 53 5PX 0.00000 2.65894 0.00000 1.53408 -0.33507 + 54 5PY 0.00000 -1.11487 0.00000 -0.60530 -0.03273 + 55 5PZ -0.21349 0.00000 -0.26673 0.00000 0.00000 + 56 4 H 1S 0.00000 0.20393 0.00000 0.02311 -0.70262 + 57 2S 0.00000 -0.86193 0.00000 -4.08299 4.28495 + 58 3S 0.00000 -0.46561 0.00000 -0.58892 0.37410 + 59 4PX 0.00000 0.23683 0.00000 0.10535 -0.44542 + 60 4PY 0.00000 -0.04064 0.00000 -0.01177 0.09072 + 61 4PZ 0.04382 0.00000 0.06791 0.00000 0.00000 + 62 5PX 0.00000 0.21074 0.00000 1.38165 -1.24366 + 63 5PY 0.00000 0.20089 0.00000 -0.14822 0.67657 + 64 5PZ -0.90018 0.00000 0.22502 0.00000 0.00000 + 65 5 H 1S 0.05349 -0.54940 0.81012 0.13929 -0.14334 + 66 2S 2.68056 -5.62911 6.87622 0.36151 -1.10835 + 67 3S 0.23845 -0.56778 0.93985 0.44111 0.00376 + 68 4PX -0.05112 0.11402 0.05418 0.08887 0.04890 + 69 4PY -0.00577 0.02621 0.06081 -0.07795 -0.01829 + 70 4PZ -0.05560 -0.03629 -0.04708 -0.04167 -0.07959 + 71 5PX -0.09178 0.64333 -0.56702 0.24850 0.65855 + 72 5PY -0.17963 0.41064 -0.75029 0.63043 0.46061 + 73 5PZ -0.68581 1.35577 -1.33153 -0.42843 -0.34906 + 74 6 H 1S -0.05349 -0.54940 -0.81012 0.13929 -0.14334 + 75 2S -2.68056 -5.62911 -6.87622 0.36151 -1.10835 + 76 3S -0.23845 -0.56778 -0.93985 0.44111 0.00376 + 77 4PX 0.05112 0.11402 -0.05418 0.08887 0.04890 + 78 4PY 0.00577 0.02621 -0.06081 -0.07795 -0.01829 + 79 4PZ -0.05560 0.03629 -0.04708 0.04167 0.07959 + 80 5PX 0.09178 0.64333 0.56702 0.24850 0.65855 + 81 5PY 0.17963 0.41064 0.75029 0.63043 0.46061 + 82 5PZ -0.68581 -1.35577 -1.33153 0.42843 0.34906 + 56 57 58 59 60 + V V V V V + Eigenvalues -- 1.71538 1.76565 1.77701 1.79294 1.88014 + 1 1 C 1S 0.00000 -0.06179 0.00000 -0.04920 0.00000 + 2 2S 0.00000 -0.61173 0.00000 -0.37544 0.00000 + 3 3S 0.00000 6.17335 0.00000 3.74361 0.00000 + 4 4S 0.00000 3.77721 0.00000 1.49264 0.00000 + 5 5PX 0.00000 0.04910 0.00000 0.01442 0.00000 + 6 5PY 0.00000 -0.43462 0.00000 -0.30946 0.00000 + 7 5PZ 0.06424 0.00000 -0.03507 0.00000 -0.01248 + 8 6PX 0.00000 1.74440 0.00000 -1.48815 0.00000 + 9 6PY 0.00000 0.19771 0.00000 -0.72021 0.00000 + 10 6PZ -0.96666 0.00000 -1.23382 0.00000 0.13084 + 11 7PX 0.00000 -0.14715 0.00000 -0.37266 0.00000 + 12 7PY 0.00000 -0.30820 0.00000 0.07302 0.00000 + 13 7PZ -0.44137 0.00000 -0.03421 0.00000 0.06687 + 14 8D 0 0.00000 -0.25263 0.00000 -0.44327 0.00000 + 15 8D+1 -0.54073 0.00000 0.26738 0.00000 0.00778 + 16 8D-1 0.70510 0.00000 0.01519 0.00000 -0.00576 + 17 8D+2 0.00000 -0.22496 0.00000 -0.06340 0.00000 + 18 8D-2 0.00000 -0.37438 0.00000 0.74860 0.00000 + 19 9D 0 0.00000 0.89092 0.00000 0.88488 0.00000 + 20 9D+1 1.89700 0.00000 -1.03660 0.00000 -0.05346 + 21 9D-1 -1.52079 0.00000 1.68619 0.00000 -0.01581 + 22 9D+2 0.00000 -0.20130 0.00000 -0.33407 0.00000 + 23 9D-2 0.00000 0.03980 0.00000 -2.74948 0.00000 + 24 2 O 1S 0.00000 0.04506 0.00000 0.03142 0.00000 + 25 2S 0.00000 -0.26616 0.00000 -0.26053 0.00000 + 26 3S 0.00000 -0.38955 0.00000 0.24669 0.00000 + 27 4S 0.00000 -3.71141 0.00000 0.04948 0.00000 + 28 5PX 0.00000 0.43337 0.00000 0.32084 0.00000 + 29 5PY 0.00000 0.24245 0.00000 0.12931 0.00000 + 30 5PZ 0.09309 0.00000 -0.84255 0.00000 0.02696 + 31 6PX 0.00000 -1.33829 0.00000 -1.01385 0.00000 + 32 6PY 0.00000 -1.13791 0.00000 -1.01253 0.00000 + 33 6PZ -0.30267 0.00000 1.99523 0.00000 -0.05112 + 34 7PX 0.00000 0.28826 0.00000 0.06756 0.00000 + 35 7PY 0.00000 -1.34624 0.00000 0.16565 0.00000 + 36 7PZ 0.11875 0.00000 0.04327 0.00000 -0.06163 + 37 8D 0 0.00000 -0.00847 0.00000 -0.01854 0.00000 + 38 8D+1 0.00432 0.00000 0.00570 0.00000 -0.00253 + 39 8D-1 -0.02801 0.00000 0.02247 0.00000 0.00100 + 40 8D+2 0.00000 -0.02945 0.00000 0.00757 0.00000 + 41 8D-2 0.00000 -0.00185 0.00000 -0.04319 0.00000 + 42 9D 0 0.00000 0.19734 0.00000 0.31450 0.00000 + 43 9D+1 -0.17281 0.00000 0.10631 0.00000 0.01482 + 44 9D-1 0.29763 0.00000 0.74677 0.00000 -0.01685 + 45 9D+2 0.00000 0.44042 0.00000 0.19469 0.00000 + 46 9D-2 0.00000 -0.48587 0.00000 0.21768 0.00000 + 47 3 H 1S 0.00000 0.15978 0.00000 -0.27213 0.00000 + 48 2S 0.00000 0.33078 0.00000 -3.31342 0.00000 + 49 3S 0.00000 -0.66437 0.00000 -0.44681 0.00000 + 50 4PX 0.00000 0.10625 0.00000 -0.10004 0.00000 + 51 4PY 0.00000 0.44979 0.00000 -0.19640 0.00000 + 52 4PZ 0.24578 0.00000 -0.18106 0.00000 0.66453 + 53 5PX 0.00000 -0.35599 0.00000 -1.17432 0.00000 + 54 5PY 0.00000 -0.53057 0.00000 -0.86865 0.00000 + 55 5PZ 1.34308 0.00000 -0.33899 0.00000 -0.61351 + 56 4 H 1S 0.00000 0.20229 0.00000 0.50487 0.00000 + 57 2S 0.00000 1.05759 0.00000 -2.28602 0.00000 + 58 3S 0.00000 -0.41790 0.00000 0.11230 0.00000 + 59 4PX 0.00000 -0.26219 0.00000 0.04369 0.00000 + 60 4PY 0.00000 -0.22167 0.00000 0.14779 0.00000 + 61 4PZ 0.08639 0.00000 0.06247 0.00000 -0.04917 + 62 5PX 0.00000 -0.11264 0.00000 0.66188 0.00000 + 63 5PY 0.00000 0.79068 0.00000 -1.08774 0.00000 + 64 5PZ -0.23216 0.00000 -0.17954 0.00000 0.08078 + 65 5 H 1S 0.03531 -0.31405 0.09376 -0.04874 0.00729 + 66 2S -0.30320 -2.64322 0.16797 0.38877 -0.10514 + 67 3S 0.41062 -0.05139 0.00119 -0.08123 -0.06202 + 68 4PX -0.19227 0.08071 0.04098 0.16242 0.57999 + 69 4PY 0.36214 -0.03159 0.24124 0.23236 0.03235 + 70 4PZ -0.06238 0.05635 -0.12918 -0.15339 -0.33220 + 71 5PX -0.62162 0.26356 0.44382 0.62245 -0.46245 + 72 5PY 0.52508 0.48940 -1.01497 0.41023 -0.00086 + 73 5PZ 0.30779 0.40603 0.31164 -0.69431 0.31183 + 74 6 H 1S -0.03531 -0.31405 -0.09376 -0.04874 -0.00729 + 75 2S 0.30320 -2.64322 -0.16797 0.38877 0.10514 + 76 3S -0.41062 -0.05139 -0.00119 -0.08123 0.06202 + 77 4PX 0.19227 0.08071 -0.04098 0.16242 -0.57999 + 78 4PY -0.36214 -0.03159 -0.24124 0.23236 -0.03235 + 79 4PZ -0.06238 -0.05635 -0.12918 0.15339 -0.33220 + 80 5PX 0.62162 0.26356 -0.44382 0.62245 0.46245 + 81 5PY -0.52508 0.48940 1.01497 0.41023 0.00086 + 82 5PZ 0.30779 -0.40603 0.31164 0.69431 0.31183 + 61 62 63 64 65 + V V V V V + Eigenvalues -- 1.89793 2.08513 2.10471 2.11231 2.18121 + 1 1 C 1S -0.18753 -0.18268 0.00000 -0.00889 0.00000 + 2 2S -1.99950 -2.12646 0.00000 -0.17532 0.00000 + 3 3S 12.19800 12.06538 0.00000 2.61398 0.00000 + 4 4S 3.05604 2.64295 0.00000 0.48243 0.00000 + 5 5PX 0.05118 -0.04814 0.00000 0.05354 0.00000 + 6 5PY 0.01509 0.05954 0.00000 -0.21862 0.00000 + 7 5PZ 0.00000 0.00000 0.36769 0.00000 -0.00601 + 8 6PX -0.35618 -0.10003 0.00000 2.31095 0.00000 + 9 6PY -1.47856 4.69240 0.00000 1.28669 0.00000 + 10 6PZ 0.00000 0.00000 -2.14199 0.00000 -5.79779 + 11 7PX -0.12893 0.01876 0.00000 -0.30921 0.00000 + 12 7PY 0.26700 0.58909 0.00000 -0.01290 0.00000 + 13 7PZ 0.00000 0.00000 -0.68717 0.00000 -0.23750 + 14 8D 0 -0.28944 0.49847 0.00000 -0.08484 0.00000 + 15 8D+1 0.00000 0.00000 -0.39460 0.00000 0.16943 + 16 8D-1 0.00000 0.00000 -0.30170 0.00000 0.41194 + 17 8D+2 -0.37373 0.53256 0.00000 0.27169 0.00000 + 18 8D-2 -0.18456 0.19102 0.00000 -0.24149 0.00000 + 19 9D 0 -0.05346 0.19388 0.00000 0.77881 0.00000 + 20 9D+1 0.00000 0.00000 0.38806 0.00000 -1.11803 + 21 9D-1 0.00000 0.00000 -0.27205 0.00000 0.04740 + 22 9D+2 -0.00125 0.52761 0.00000 -0.26942 0.00000 + 23 9D-2 -0.01545 0.53197 0.00000 -0.20785 0.00000 + 24 2 O 1S 0.02562 -0.03239 0.00000 -0.01403 0.00000 + 25 2S -0.01328 0.10322 0.00000 -0.14835 0.00000 + 26 3S -0.95812 0.52891 0.00000 0.91518 0.00000 + 27 4S 1.48698 0.85630 0.00000 0.61179 0.00000 + 28 5PX -0.33154 0.01712 0.00000 0.04651 0.00000 + 29 5PY -0.18190 0.12838 0.00000 0.33173 0.00000 + 30 5PZ 0.00000 0.00000 0.01514 0.00000 -0.31756 + 31 6PX 1.16223 -0.12995 0.00000 -0.28742 0.00000 + 32 6PY -1.45128 0.80658 0.00000 -0.30968 0.00000 + 33 6PZ 0.00000 0.00000 -0.55705 0.00000 1.15469 + 34 7PX 0.20336 -0.21284 0.00000 0.26399 0.00000 + 35 7PY 0.26691 0.77205 0.00000 -0.14086 0.00000 + 36 7PZ 0.00000 0.00000 0.36272 0.00000 0.22670 + 37 8D 0 0.01118 0.02147 0.00000 0.02060 0.00000 + 38 8D+1 0.00000 0.00000 0.04520 0.00000 0.00745 + 39 8D-1 0.00000 0.00000 0.00321 0.00000 -0.04639 + 40 8D+2 -0.02872 0.07683 0.00000 -0.00563 0.00000 + 41 8D-2 0.03875 -0.03154 0.00000 0.03746 0.00000 + 42 9D 0 -0.31906 -0.09328 0.00000 0.19174 0.00000 + 43 9D+1 0.00000 0.00000 -0.63812 0.00000 -0.09633 + 44 9D-1 0.00000 0.00000 -0.01089 0.00000 0.82433 + 45 9D+2 0.15794 -0.39831 0.00000 0.39967 0.00000 + 46 9D-2 -0.47347 0.16284 0.00000 -0.07661 0.00000 + 47 3 H 1S -0.36132 -0.61263 0.00000 0.08005 0.00000 + 48 2S -4.20390 -4.30829 0.00000 2.57733 0.00000 + 49 3S -0.49329 -0.29406 0.00000 -0.58516 0.00000 + 50 4PX -0.16846 -0.02552 0.00000 -0.13797 0.00000 + 51 4PY 0.02279 0.01264 0.00000 -0.80508 0.00000 + 52 4PZ 0.00000 0.00000 -0.17016 0.00000 0.71276 + 53 5PX -1.21382 -1.36075 0.00000 0.69827 0.00000 + 54 5PY 1.09723 0.37541 0.00000 -0.20413 0.00000 + 55 5PZ 0.00000 0.00000 0.35577 0.00000 -0.43998 + 56 4 H 1S -0.71214 0.23566 0.00000 0.01954 0.00000 + 57 2S -2.87514 1.57072 0.00000 -0.98412 0.00000 + 58 3S 0.03244 0.46017 0.00000 -0.14492 0.00000 + 59 4PX 0.05726 0.04247 0.00000 -0.13046 0.00000 + 60 4PY 0.20945 0.14848 0.00000 -0.46576 0.00000 + 61 4PZ 0.00000 0.00000 1.17287 0.00000 0.23210 + 62 5PX 0.93369 -0.50680 0.00000 0.36244 0.00000 + 63 5PY -0.63677 0.46672 0.00000 0.01880 0.00000 + 64 5PZ 0.00000 0.00000 -0.34680 0.00000 -0.16096 + 65 5 H 1S -0.22758 -0.79381 0.20895 -0.35777 0.59411 + 66 2S -3.13764 -5.00136 2.50960 -2.55830 6.25540 + 67 3S -0.37543 -0.56828 0.68579 0.24781 -0.09407 + 68 4PX -0.13417 0.13668 0.19696 -0.41643 -0.13663 + 69 4PY 0.36074 -0.34812 0.10683 0.10073 -0.49249 + 70 4PZ 0.08403 0.00882 0.10581 0.13168 0.39753 + 71 5PX 0.54522 0.66924 -0.72723 0.79746 -0.68105 + 72 5PY 0.65601 0.56207 -0.42490 0.26538 -0.82225 + 73 5PZ 0.73916 1.57922 -0.78333 0.47424 -1.70441 + 74 6 H 1S -0.22758 -0.79381 -0.20895 -0.35777 -0.59411 + 75 2S -3.13764 -5.00136 -2.50960 -2.55830 -6.25540 + 76 3S -0.37543 -0.56828 -0.68579 0.24781 0.09407 + 77 4PX -0.13417 0.13668 -0.19696 -0.41643 0.13663 + 78 4PY 0.36074 -0.34812 -0.10683 0.10073 0.49249 + 79 4PZ -0.08403 -0.00882 0.10581 -0.13168 0.39753 + 80 5PX 0.54522 0.66924 0.72723 0.79746 0.68105 + 81 5PY 0.65601 0.56207 0.42490 0.26538 0.82225 + 82 5PZ -0.73916 -1.57922 -0.78333 -0.47424 -1.70441 + 66 67 68 69 70 + V V V V V + Eigenvalues -- 2.23684 2.25702 2.31389 2.40464 2.53095 + 1 1 C 1S 0.01111 0.00000 0.02553 -0.03592 -0.04196 + 2 2S 0.05200 0.00000 0.33016 0.07926 -0.52312 + 3 3S -1.25438 0.00000 -3.45016 3.29699 -1.01964 + 4 4S 0.26905 0.00000 -0.89061 1.06555 0.53369 + 5 5PX -0.63582 0.00000 0.26601 0.04497 0.17705 + 6 5PY 0.05051 0.00000 0.03734 -0.07834 0.71805 + 7 5PZ 0.00000 0.58966 0.00000 0.00000 0.00000 + 8 6PX 7.02103 0.00000 3.32834 1.67063 1.57703 + 9 6PY 0.13524 0.00000 0.14478 0.69020 1.68725 + 10 6PZ 0.00000 -5.23458 0.00000 0.00000 0.00000 + 11 7PX 0.55551 0.00000 0.02471 0.16833 0.33660 + 12 7PY -0.21337 0.00000 0.04732 -0.17745 0.15852 + 13 7PZ 0.00000 -0.34158 0.00000 0.00000 0.00000 + 14 8D 0 0.34409 0.00000 -0.06286 -0.63522 0.36708 + 15 8D+1 0.00000 -0.31344 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.53120 0.00000 0.00000 0.00000 + 17 8D+2 -0.30052 0.00000 0.56377 -0.80509 0.18555 + 18 8D-2 0.38713 0.00000 -0.05086 -0.03886 -0.19919 + 19 9D 0 1.19235 0.00000 0.29056 0.66299 0.19661 + 20 9D+1 0.00000 -1.12908 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.71975 0.00000 0.00000 0.00000 + 22 9D+2 -0.73593 0.00000 -0.74024 0.53021 0.16571 + 23 9D-2 0.61464 0.00000 -0.04148 0.25641 -0.19905 + 24 2 O 1S 0.01426 0.00000 -0.00658 0.02679 -0.02056 + 25 2S 0.12074 0.00000 -0.26120 0.14896 0.37586 + 26 3S -0.74361 0.00000 0.68649 -0.56007 -0.05324 + 27 4S -1.05389 0.00000 0.25170 -0.31025 -0.44286 + 28 5PX 0.05177 0.00000 0.13719 0.13266 0.69100 + 29 5PY -0.11274 0.00000 0.11961 -0.25352 -0.53390 + 30 5PZ 0.00000 -0.05150 0.00000 0.00000 0.00000 + 31 6PX -0.64192 0.00000 -0.94019 -0.51191 -1.63216 + 32 6PY 0.46774 0.00000 -0.01666 -0.37444 2.24044 + 33 6PZ 0.00000 0.30172 0.00000 0.00000 0.00000 + 34 7PX 0.12355 0.00000 -0.00222 -0.09591 -0.23942 + 35 7PY -0.26483 0.00000 -0.02649 0.33414 0.40831 + 36 7PZ 0.00000 -0.14913 0.00000 0.00000 0.00000 + 37 8D 0 -0.01454 0.00000 -0.00336 -0.02844 0.01801 + 38 8D+1 0.00000 -0.00715 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.08365 0.00000 0.00000 0.00000 + 40 8D+2 -0.00575 0.00000 0.07104 0.00060 0.03759 + 41 8D-2 -0.05784 0.00000 -0.02071 -0.00477 0.01415 + 42 9D 0 -0.15969 0.00000 0.10459 0.27763 -0.13626 + 43 9D+1 0.00000 0.59412 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.25427 0.00000 0.00000 0.00000 + 45 9D+2 -0.02718 0.00000 -0.69567 0.16178 -1.02071 + 46 9D-2 0.10001 0.00000 -0.85459 -0.29233 0.03994 + 47 3 H 1S 1.28654 0.00000 0.53421 0.15427 0.26984 + 48 2S 10.21394 0.00000 4.95071 0.75838 1.13418 + 49 3S 0.44131 0.00000 -0.12586 -0.00037 0.20353 + 50 4PX -0.52567 0.00000 0.15528 -0.29441 0.04337 + 51 4PY 0.23144 0.00000 0.27433 -0.44584 -0.15529 + 52 4PZ 0.00000 0.11294 0.00000 0.00000 0.00000 + 53 5PX 3.38482 0.00000 1.23588 0.46399 0.31340 + 54 5PY -1.13341 0.00000 -0.84716 0.30733 -0.37944 + 55 5PZ 0.00000 -0.13577 0.00000 0.00000 0.00000 + 56 4 H 1S 0.27022 0.00000 0.49370 0.16557 0.89189 + 57 2S 1.12268 0.00000 -0.77087 0.85819 2.03733 + 58 3S -0.24191 0.00000 -0.05928 -0.01724 0.31414 + 59 4PX -0.25470 0.00000 0.20863 0.17735 0.69836 + 60 4PY -0.14650 0.00000 1.01054 0.40068 -0.32410 + 61 4PZ 0.00000 -0.67759 0.00000 0.00000 0.00000 + 62 5PX -0.47344 0.00000 0.36854 -0.39091 -1.22921 + 63 5PY 0.30460 0.00000 -0.38525 0.08967 0.32345 + 64 5PZ 0.00000 -0.02007 0.00000 0.00000 0.00000 + 65 5 H 1S -0.48070 0.85784 -0.15946 -0.19629 -0.17718 + 66 2S -4.59081 6.31537 -0.59624 -2.61628 -1.38931 + 67 3S -0.12312 0.25535 0.21172 -0.10039 -0.28821 + 68 4PX -0.28423 0.10615 -0.50638 0.00263 0.08916 + 69 4PY -0.01564 0.30340 0.16755 -0.58288 0.28995 + 70 4PZ -0.17056 0.36975 0.20799 0.43172 0.11774 + 71 5PX 0.79115 -0.83088 0.29524 0.23080 0.02818 + 72 5PY 0.75213 -0.93259 -0.24275 0.72216 0.09812 + 73 5PZ 1.18150 -1.85717 0.10459 0.38657 0.29882 + 74 6 H 1S -0.48070 -0.85784 -0.15946 -0.19629 -0.17718 + 75 2S -4.59081 -6.31537 -0.59624 -2.61628 -1.38931 + 76 3S -0.12312 -0.25535 0.21172 -0.10039 -0.28821 + 77 4PX -0.28423 -0.10615 -0.50638 0.00263 0.08916 + 78 4PY -0.01564 -0.30340 0.16755 -0.58288 0.28995 + 79 4PZ 0.17056 0.36975 -0.20799 -0.43172 -0.11774 + 80 5PX 0.79115 0.83088 0.29524 0.23080 0.02818 + 81 5PY 0.75213 0.93259 -0.24275 0.72216 0.09812 + 82 5PZ -1.18150 -1.85717 -0.10459 -0.38657 -0.29882 + 71 72 73 74 75 + V V V V V + Eigenvalues -- 2.61872 2.69799 2.77224 2.88790 2.89467 + 1 1 C 1S 0.00000 -0.01821 -0.03631 0.00309 0.00000 + 2 2S 0.00000 0.47795 0.57414 -0.73942 0.00000 + 3 3S 0.00000 -0.91193 0.24193 -1.65358 0.00000 + 4 4S 0.00000 0.28739 1.43263 -0.72652 0.00000 + 5 5PX 0.00000 0.21557 0.00828 0.90441 0.00000 + 6 5PY 0.00000 0.45190 0.80552 0.02008 0.00000 + 7 5PZ 0.09359 0.00000 0.00000 0.00000 1.15053 + 8 6PX 0.00000 1.17062 -1.83975 0.36759 0.00000 + 9 6PY 0.00000 2.21159 2.31327 -0.32247 0.00000 + 10 6PZ -0.80143 0.00000 0.00000 0.00000 3.16959 + 11 7PX 0.00000 0.26720 -0.30680 0.26798 0.00000 + 12 7PY 0.00000 0.29689 0.21002 -0.09894 0.00000 + 13 7PZ -0.27934 0.00000 0.00000 0.00000 0.79585 + 14 8D 0 0.00000 0.75114 0.03217 0.44015 0.00000 + 15 8D+1 -0.84175 0.00000 0.00000 0.00000 1.27717 + 16 8D-1 0.85614 0.00000 0.00000 0.00000 1.07568 + 17 8D+2 0.00000 -0.04226 0.72944 -0.76785 0.00000 + 18 8D-2 0.00000 -0.63195 0.79021 0.86478 0.00000 + 19 9D 0 0.00000 0.49998 -0.54040 -0.75365 0.00000 + 20 9D+1 -0.64303 0.00000 0.00000 0.00000 -0.24708 + 21 9D-1 0.67311 0.00000 0.00000 0.00000 0.36604 + 22 9D+2 0.00000 0.17703 0.49141 0.55087 0.00000 + 23 9D-2 0.00000 -0.33527 0.76217 0.42722 0.00000 + 24 2 O 1S 0.00000 0.00715 -0.01971 0.03968 0.00000 + 25 2S 0.00000 -0.61927 -0.49365 0.12720 0.00000 + 26 3S 0.00000 0.85371 1.22314 -1.57876 0.00000 + 27 4S 0.00000 -0.37556 -0.76979 -0.77151 0.00000 + 28 5PX 0.00000 -0.16720 -0.17840 -0.27374 0.00000 + 29 5PY 0.00000 0.02170 -0.06773 -0.21856 0.00000 + 30 5PZ -0.15763 0.00000 0.00000 0.00000 0.03708 + 31 6PX 0.00000 -1.66152 0.66702 -0.57742 0.00000 + 32 6PY 0.00000 1.22384 1.57487 1.14713 0.00000 + 33 6PZ 1.01645 0.00000 0.00000 0.00000 -0.06179 + 34 7PX 0.00000 -0.74047 -0.00327 -0.37572 0.00000 + 35 7PY 0.00000 0.32808 -0.03277 0.32687 0.00000 + 36 7PZ 0.18871 0.00000 0.00000 0.00000 -0.39719 + 37 8D 0 0.00000 -0.02591 0.02782 -0.04152 0.00000 + 38 8D+1 -0.01805 0.00000 0.00000 0.00000 0.03589 + 39 8D-1 -0.06455 0.00000 0.00000 0.00000 -0.08169 + 40 8D+2 0.00000 0.14176 0.01220 0.03917 0.00000 + 41 8D-2 0.00000 0.01819 -0.08394 -0.11377 0.00000 + 42 9D 0 0.00000 0.04551 -0.05202 0.26017 0.00000 + 43 9D+1 0.42566 0.00000 0.00000 0.00000 -0.15852 + 44 9D-1 0.61547 0.00000 0.00000 0.00000 0.19804 + 45 9D+2 0.00000 -0.68160 -0.32261 -0.54429 0.00000 + 46 9D-2 0.00000 -0.45941 1.12544 0.99182 0.00000 + 47 3 H 1S 0.00000 0.21074 -0.77160 1.33142 0.00000 + 48 2S 0.00000 0.06427 -2.10817 0.11051 0.00000 + 49 3S 0.00000 0.01193 -0.38641 0.24470 0.00000 + 50 4PX 0.00000 -0.36250 -0.37288 1.45283 0.00000 + 51 4PY 0.00000 -0.50566 0.59631 -0.26202 0.00000 + 52 4PZ -0.84954 0.00000 0.00000 0.00000 0.04785 + 53 5PX 0.00000 -0.01179 -0.15740 -0.04960 0.00000 + 54 5PY 0.00000 -0.25372 0.01837 0.29555 0.00000 + 55 5PZ -0.02238 0.00000 0.00000 0.00000 -0.65073 + 56 4 H 1S 0.00000 1.05483 0.20646 1.24622 0.00000 + 57 2S 0.00000 1.83732 1.67586 1.93322 0.00000 + 58 3S 0.00000 0.21613 0.09672 0.09886 0.00000 + 59 4PX 0.00000 -0.65223 -0.32975 -0.72175 0.00000 + 60 4PY 0.00000 0.58084 -0.59743 -0.20403 0.00000 + 61 4PZ -0.34130 0.00000 0.00000 0.00000 0.01261 + 62 5PX 0.00000 -0.24682 -0.49720 -0.63601 0.00000 + 63 5PY 0.00000 0.10827 0.43107 0.02450 0.00000 + 64 5PZ 0.06807 0.00000 0.00000 0.00000 0.24950 + 65 5 H 1S 0.16719 -0.48402 -0.40293 -0.07964 -1.52861 + 66 2S 0.16380 -0.78790 -0.34358 0.60965 -2.51244 + 67 3S 0.20029 -0.15204 -0.07334 -0.01587 -0.48863 + 68 4PX 0.54371 0.55533 0.06781 -0.04146 0.50572 + 69 4PY -0.52116 0.35628 0.08187 -0.04880 0.40908 + 70 4PZ 0.04899 0.09593 0.84825 0.20032 0.96621 + 71 5PX 0.12016 -0.07458 -0.08609 -0.54898 0.48753 + 72 5PY -0.13256 -0.17536 -0.44892 0.00487 0.24834 + 73 5PZ 0.09728 0.05826 0.10998 0.17127 0.30756 + 74 6 H 1S -0.16719 -0.48402 -0.40293 -0.07964 1.52861 + 75 2S -0.16380 -0.78790 -0.34358 0.60965 2.51244 + 76 3S -0.20029 -0.15204 -0.07334 -0.01587 0.48863 + 77 4PX -0.54371 0.55533 0.06781 -0.04146 -0.50572 + 78 4PY 0.52116 0.35628 0.08187 -0.04880 -0.40908 + 79 4PZ 0.04899 -0.09593 -0.84825 -0.20032 0.96621 + 80 5PX -0.12016 -0.07458 -0.08609 -0.54898 -0.48753 + 81 5PY 0.13256 -0.17536 -0.44892 0.00487 -0.24834 + 82 5PZ 0.09728 -0.05826 -0.10998 -0.17127 0.30756 + 76 77 78 79 80 + V V V V V + Eigenvalues -- 3.04937 3.15243 3.73638 3.75570 3.79098 + 1 1 C 1S 0.00653 0.08116 0.00000 -0.01432 0.00000 + 2 2S -0.71625 -0.18573 0.00000 -0.03420 0.00000 + 3 3S -3.69455 -4.50956 0.00000 -0.08626 0.00000 + 4 4S -0.61983 -2.35129 0.00000 0.43838 0.00000 + 5 5PX -0.69603 0.07049 0.00000 -0.09836 0.00000 + 6 5PY 0.34896 0.40418 0.00000 -0.04815 0.00000 + 7 5PZ 0.00000 0.00000 -0.04637 0.00000 0.10608 + 8 6PX -2.49229 0.64994 0.00000 -1.38180 0.00000 + 9 6PY 2.35112 3.84538 0.00000 -0.22430 0.00000 + 10 6PZ 0.00000 0.00000 0.49034 0.00000 1.28767 + 11 7PX -0.43950 -0.17277 0.00000 -0.13340 0.00000 + 12 7PY 0.26372 0.68154 0.00000 -0.14235 0.00000 + 13 7PZ 0.00000 0.00000 0.27442 0.00000 0.21621 + 14 8D 0 -0.92290 0.27640 0.00000 -0.14426 0.00000 + 15 8D+1 0.00000 0.00000 -0.01197 0.00000 0.06899 + 16 8D-1 0.00000 0.00000 0.01227 0.00000 0.18531 + 17 8D+2 0.61198 0.08434 0.00000 -0.04816 0.00000 + 18 8D-2 -0.66921 0.13659 0.00000 -0.20056 0.00000 + 19 9D 0 -0.06284 1.06584 0.00000 0.05868 0.00000 + 20 9D+1 0.00000 0.00000 0.54773 0.00000 0.24356 + 21 9D-1 0.00000 0.00000 -0.02972 0.00000 -0.53574 + 22 9D+2 0.68709 0.73223 0.00000 -0.00075 0.00000 + 23 9D-2 0.78739 -0.36073 0.00000 0.50805 0.00000 + 24 2 O 1S 0.01507 -0.11369 0.00000 0.01951 0.00000 + 25 2S -0.40366 -2.29500 0.00000 0.25750 0.00000 + 26 3S -0.00234 7.04020 0.00000 -1.06724 0.00000 + 27 4S -2.19174 5.85897 0.00000 -1.46475 0.00000 + 28 5PX -0.11151 0.11894 0.00000 -0.07817 0.00000 + 29 5PY -0.36347 -0.32201 0.00000 -0.03486 0.00000 + 30 5PZ 0.00000 0.00000 0.03764 0.00000 0.09951 + 31 6PX -1.57162 1.14819 0.00000 -0.06326 0.00000 + 32 6PY 2.84226 2.12351 0.00000 0.13147 0.00000 + 33 6PZ 0.00000 0.00000 -0.18272 0.00000 -0.47143 + 34 7PX -0.84922 0.55747 0.00000 -0.10045 0.00000 + 35 7PY 0.15944 0.82417 0.00000 0.12007 0.00000 + 36 7PZ 0.00000 0.00000 -0.35960 0.00000 -0.23321 + 37 8D 0 -0.15407 0.23982 0.00000 0.76043 0.00000 + 38 8D+1 0.00000 0.00000 1.19704 0.00000 -0.20595 + 39 8D-1 0.00000 0.00000 0.19901 0.00000 1.20740 + 40 8D+2 0.19158 -0.04363 0.00000 -0.19798 0.00000 + 41 8D-2 -0.07284 0.07525 0.00000 -0.91940 0.00000 + 42 9D 0 0.33956 -0.85917 0.00000 -0.38839 0.00000 + 43 9D+1 0.00000 0.00000 -0.81250 0.00000 0.08700 + 44 9D-1 0.00000 0.00000 -0.14614 0.00000 -0.92527 + 45 9D+2 -1.52964 0.00139 0.00000 0.05839 0.00000 + 46 9D-2 0.72502 -0.46771 0.00000 0.77462 0.00000 + 47 3 H 1S -1.06635 0.56486 0.00000 -0.18187 0.00000 + 48 2S -1.21690 0.40616 0.00000 -0.98702 0.00000 + 49 3S -0.39709 -0.00059 0.00000 -0.12265 0.00000 + 50 4PX -0.50872 0.28014 0.00000 -0.10085 0.00000 + 51 4PY 0.15866 -0.23916 0.00000 -0.03757 0.00000 + 52 4PZ 0.00000 0.00000 0.02991 0.00000 -0.02193 + 53 5PX 0.03386 0.00300 0.00000 -0.19501 0.00000 + 54 5PY 0.30263 -0.38695 0.00000 0.43343 0.00000 + 55 5PZ 0.00000 0.00000 0.20394 0.00000 -0.02034 + 56 4 H 1S 1.89229 -1.38986 0.00000 0.24476 0.00000 + 57 2S 5.18410 -2.74437 0.00000 1.67715 0.00000 + 58 3S 0.50593 0.15592 0.00000 0.08086 0.00000 + 59 4PX -0.64712 0.48996 0.00000 -0.14260 0.00000 + 60 4PY 0.01231 -0.19907 0.00000 0.08012 0.00000 + 61 4PZ 0.00000 0.00000 -0.07903 0.00000 0.10377 + 62 5PX -1.18935 0.74109 0.00000 -0.55652 0.00000 + 63 5PY 1.03196 -0.12106 0.00000 0.11445 0.00000 + 64 5PZ 0.00000 0.00000 0.38215 0.00000 -0.17357 + 65 5 H 1S 0.98239 0.02929 -0.09951 0.15466 -0.25516 + 66 2S 0.97079 -0.54427 -0.70951 0.45320 -0.55182 + 67 3S 0.10786 0.11617 -0.18184 0.01694 -0.08427 + 68 4PX -0.43444 -0.02448 -0.03067 0.01853 0.04217 + 69 4PY -0.36925 -0.23902 -0.01924 -0.00553 -0.00669 + 70 4PZ -0.49995 -0.18353 -0.03480 -0.08369 0.05368 + 71 5PX 0.08848 0.18048 -0.10319 0.00660 0.01049 + 72 5PY -0.41834 0.09299 0.08944 -0.16611 0.27788 + 73 5PZ -0.00191 -0.11231 0.16708 -0.17595 -0.00168 + 74 6 H 1S 0.98239 0.02929 0.09951 0.15466 0.25516 + 75 2S 0.97079 -0.54427 0.70951 0.45320 0.55182 + 76 3S 0.10786 0.11617 0.18184 0.01694 0.08427 + 77 4PX -0.43444 -0.02448 0.03067 0.01853 -0.04217 + 78 4PY -0.36925 -0.23902 0.01924 -0.00553 0.00669 + 79 4PZ 0.49995 0.18353 -0.03480 0.08369 0.05368 + 80 5PX 0.08848 0.18048 0.10319 0.00660 -0.01049 + 81 5PY -0.41834 0.09299 -0.08944 -0.16611 -0.27788 + 82 5PZ 0.00191 0.11231 0.16708 0.17595 -0.00168 + 81 82 + V V + Eigenvalues -- 3.89214 4.27963 + 1 1 C 1S 0.06541 -0.00556 + 2 2S 0.12519 -0.08551 + 3 3S 0.24429 0.64989 + 4 4S 0.88289 0.42236 + 5 5PX 0.00246 -0.03701 + 6 5PY 0.20240 0.04862 + 7 5PZ 0.00000 0.00000 + 8 6PX -0.42786 0.55313 + 9 6PY 1.92168 0.57937 + 10 6PZ 0.00000 0.00000 + 11 7PX 0.14938 -0.03211 + 12 7PY 0.11824 -0.02010 + 13 7PZ 0.00000 0.00000 + 14 8D 0 0.33486 -0.07214 + 15 8D+1 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 + 17 8D+2 0.47239 0.17554 + 18 8D-2 -0.06901 -0.14258 + 19 9D 0 -0.04233 0.59091 + 20 9D+1 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 + 22 9D+2 0.30654 -0.18183 + 23 9D-2 0.14399 -0.38056 + 24 2 O 1S -0.03457 0.05048 + 25 2S -0.38796 0.26990 + 26 3S 1.63714 -2.12342 + 27 4S -0.86542 -1.33676 + 28 5PX 0.01702 -0.24491 + 29 5PY 0.06934 0.09067 + 30 5PZ 0.00000 0.00000 + 31 6PX 0.03087 -1.98629 + 32 6PY 0.73374 0.68739 + 33 6PZ 0.00000 0.00000 + 34 7PX -0.27117 -0.35246 + 35 7PY -0.12589 0.02307 + 36 7PZ 0.00000 0.00000 + 37 8D 0 -0.72911 0.62873 + 38 8D+1 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 + 40 8D+2 -0.92896 -0.88441 + 41 8D-2 -0.42456 0.77576 + 42 9D 0 0.38342 -0.07599 + 43 9D+1 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 + 45 9D+2 0.50085 -0.08975 + 46 9D-2 0.28453 -0.40896 + 47 3 H 1S -0.22051 -0.01926 + 48 2S -0.99319 0.11129 + 49 3S 0.04562 -0.19105 + 50 4PX -0.06601 -0.17350 + 51 4PY -0.09851 0.04501 + 52 4PZ 0.00000 0.00000 + 53 5PX -0.25743 -0.15812 + 54 5PY -0.06970 -0.18827 + 55 5PZ 0.00000 0.00000 + 56 4 H 1S -0.12950 1.81121 + 57 2S 0.96194 2.24709 + 58 3S 0.00868 0.08557 + 59 4PX 0.05468 -1.09704 + 60 4PY 0.07882 0.49522 + 61 4PZ 0.00000 0.00000 + 62 5PX -0.28247 -0.70244 + 63 5PY -0.12212 0.32581 + 64 5PZ 0.00000 0.00000 + 65 5 H 1S -0.16420 -0.05868 + 66 2S -0.26678 -0.63166 + 67 3S -0.17729 0.02331 + 68 4PX 0.05976 -0.01407 + 69 4PY 0.03169 -0.00898 + 70 4PZ 0.04408 -0.05446 + 71 5PX -0.02052 0.22575 + 72 5PY -0.32278 0.18524 + 73 5PZ 0.13318 -0.01955 + 74 6 H 1S -0.16420 -0.05868 + 75 2S -0.26678 -0.63166 + 76 3S -0.17729 0.02331 + 77 4PX 0.05976 -0.01407 + 78 4PY 0.03169 -0.00898 + 79 4PZ -0.04408 0.05446 + 80 5PX -0.02052 0.22575 + 81 5PY -0.32278 0.18524 + 82 5PZ -0.13318 0.01955 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02916 + 2 2S -0.05018 0.14651 + 3 3S -0.04247 0.03931 0.01888 + 4 4S -0.00815 0.00227 0.00099 0.00152 + 5 5PX 0.00053 -0.00249 0.00319 -0.01521 0.19764 + 6 5PY -0.00767 0.01417 0.00372 0.00293 0.00156 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.00103 0.00242 0.00069 -0.00375 0.04427 + 9 6PY -0.01150 0.01478 -0.00121 0.00155 -0.01611 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00150 0.00302 0.00140 -0.00017 0.00145 + 12 7PY -0.00043 -0.00050 -0.00044 -0.00048 0.00313 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00048 -0.00120 0.00042 -0.00046 0.00886 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00037 -0.00102 -0.00003 0.00106 -0.00772 + 18 8D-2 0.00009 -0.00018 0.00106 -0.00089 0.00836 + 19 9D 0 -0.00048 0.00064 -0.00039 0.00130 -0.02171 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00307 0.00442 0.00034 -0.00088 0.00925 + 23 9D-2 -0.00090 0.00101 0.00041 0.00019 -0.00007 + 24 2 O 1S 0.00279 -0.00342 0.01990 0.00448 -0.00129 + 25 2S -0.00256 0.00156 -0.03241 -0.00621 0.00308 + 26 3S -0.00481 0.00356 -0.03021 -0.00830 0.00556 + 27 4S 0.00633 -0.01291 -0.00622 -0.00525 0.04135 + 28 5PX -0.00146 0.00122 -0.01760 0.00570 -0.00336 + 29 5PY -0.03095 0.06595 0.02962 -0.00073 0.00486 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX -0.00149 0.00344 -0.00310 0.00356 -0.00013 + 32 6PY -0.02611 0.04999 0.01641 -0.00001 -0.00081 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00179 -0.00316 -0.00279 0.00069 -0.00473 + 35 7PY -0.00207 0.00284 0.00170 -0.00098 0.01089 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00095 -0.00184 0.00015 -0.00008 0.00037 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00186 -0.00397 -0.00214 0.00023 -0.00060 + 41 8D-2 -0.00052 0.00120 0.00085 -0.00025 0.00363 + 42 9D 0 0.00224 -0.00389 -0.00223 -0.00019 0.00143 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00378 -0.00539 0.00060 -0.00003 0.00078 + 46 9D-2 -0.00166 0.00255 -0.00040 -0.00033 0.00725 + 47 3 H 1S -0.03555 0.07641 0.01633 0.01553 -0.17205 + 48 2S -0.00169 0.02182 -0.00083 0.01260 -0.14804 + 49 3S -0.00086 0.00338 0.00103 0.00016 -0.00115 + 50 4PX -0.00485 0.00983 0.00247 0.00083 -0.00807 + 51 4PY 0.00112 -0.00218 -0.00035 -0.00035 0.00462 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00127 0.00743 0.00042 0.00209 -0.02434 + 54 5PY -0.00061 -0.00100 0.00099 -0.00078 0.01082 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00476 -0.01420 -0.03492 0.00334 -0.01449 + 57 2S -0.00856 0.01456 0.00096 0.00472 -0.04211 + 58 3S -0.00075 0.00064 0.00058 -0.00038 0.00373 + 59 4PX -0.00069 0.00205 0.00528 -0.00007 0.00012 + 60 4PY -0.00018 0.00067 -0.00122 0.00009 -0.00045 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00342 -0.00575 -0.00152 -0.00032 0.00432 + 63 5PY -0.00072 0.00104 -0.00007 0.00098 -0.01161 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026 + 66 2S 0.00039 0.01638 0.00648 -0.00506 0.07507 + 67 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081 + 68 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284 + 69 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244 + 70 4PZ 0.00411 -0.00822 -0.00222 0.00022 -0.00525 + 71 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269 + 72 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519 + 73 5PZ -0.00027 -0.00392 -0.00134 0.00050 -0.00713 + 74 6 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026 + 75 2S 0.00039 0.01638 0.00648 -0.00506 0.07507 + 76 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081 + 77 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284 + 78 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244 + 79 4PZ -0.00411 0.00822 0.00222 -0.00022 0.00525 + 80 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269 + 81 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519 + 82 5PZ 0.00027 0.00392 0.00134 -0.00050 0.00713 + 6 7 8 9 10 + 6 5PY 0.14143 + 7 5PZ 0.00000 0.19210 + 8 6PX 0.00550 0.00000 0.01130 + 9 6PY 0.03596 0.00000 -0.00077 0.01534 + 10 6PZ 0.00000 0.04729 0.00000 0.00000 0.01662 + 11 7PX 0.00001 0.00000 0.00063 -0.00002 0.00000 + 12 7PY -0.00293 0.00000 0.00101 -0.00048 0.00000 + 13 7PZ 0.00000 0.00382 0.00000 0.00000 0.00314 + 14 8D 0 0.01079 0.00000 0.00232 0.00149 0.00000 + 15 8D+1 0.00000 0.01043 0.00000 0.00000 0.00293 + 16 8D-1 0.00000 0.00915 0.00000 0.00000 0.00474 + 17 8D+2 0.01718 0.00000 -0.00144 0.00435 0.00000 + 18 8D-2 0.00137 0.00000 0.00262 -0.00040 0.00000 + 19 9D 0 -0.00523 0.00000 -0.00439 0.00112 0.00000 + 20 9D+1 0.00000 -0.01349 0.00000 0.00000 -0.00234 + 21 9D-1 0.00000 0.00815 0.00000 0.00000 0.00107 + 22 9D+2 -0.01026 0.00000 0.00180 -0.00231 0.00000 + 23 9D-2 -0.00014 0.00000 -0.00043 -0.00034 0.00000 + 24 2 O 1S 0.01753 0.00000 -0.00444 -0.01449 0.00000 + 25 2S -0.03613 0.00000 0.01106 0.01897 0.00000 + 26 3S -0.03755 0.00000 0.01618 0.02112 0.00000 + 27 4S 0.00240 0.00000 0.01369 0.00167 0.00000 + 28 5PX -0.00608 0.00000 -0.01513 -0.00112 0.00000 + 29 5PY -0.16295 0.00000 -0.00802 -0.04579 0.00000 + 30 5PZ 0.00000 -0.00083 0.00000 0.00000 -0.04484 + 31 6PX -0.01105 0.00000 -0.00960 -0.00695 0.00000 + 32 6PY -0.10819 0.00000 -0.00649 -0.02693 0.00000 + 33 6PZ 0.00000 -0.00485 0.00000 0.00000 -0.03472 + 34 7PX 0.00027 0.00000 -0.00207 0.00058 0.00000 + 35 7PY -0.01310 0.00000 0.00186 -0.00445 0.00000 + 36 7PZ 0.00000 -0.01407 0.00000 0.00000 -0.00975 + 37 8D 0 0.00234 0.00000 0.00034 0.00018 0.00000 + 38 8D+1 0.00000 -0.00004 0.00000 0.00000 -0.00077 + 39 8D-1 0.00000 0.00304 0.00000 0.00000 0.00026 + 40 8D+2 0.00543 0.00000 -0.00036 0.00145 0.00000 + 41 8D-2 -0.00335 0.00000 0.00054 -0.00144 0.00000 + 42 9D 0 0.00252 0.00000 0.00048 0.00101 0.00000 + 43 9D+1 0.00000 0.00209 0.00000 0.00000 -0.00051 + 44 9D-1 0.00000 0.00618 0.00000 0.00000 0.00025 + 45 9D+2 0.00189 0.00000 0.00007 -0.00131 0.00000 + 46 9D-2 -0.00360 0.00000 0.00086 -0.00106 0.00000 + 47 3 H 1S 0.04103 0.00000 -0.03697 0.02994 0.00000 + 48 2S 0.03169 0.00000 -0.03264 0.02308 0.00000 + 49 3S -0.00038 0.00000 -0.00031 0.00009 0.00000 + 50 4PX 0.00363 0.00000 -0.00152 0.00234 0.00000 + 51 4PY 0.00208 0.00000 0.00110 -0.00010 0.00000 + 52 4PZ 0.00000 0.00576 0.00000 0.00000 0.00143 + 53 5PX 0.00602 0.00000 -0.00519 0.00462 0.00000 + 54 5PY -0.00572 0.00000 0.00182 -0.00327 0.00000 + 55 5PZ 0.00000 -0.00576 0.00000 0.00000 -0.00118 + 56 4 H 1S 0.02805 0.00000 -0.00818 0.02101 0.00000 + 57 2S -0.00166 0.00000 -0.01251 0.00307 0.00000 + 58 3S -0.00511 0.00000 0.00068 -0.00170 0.00000 + 59 4PX -0.00313 0.00000 0.00020 -0.00323 0.00000 + 60 4PY -0.00483 0.00000 -0.00067 -0.00059 0.00000 + 61 4PZ 0.00000 -0.00100 0.00000 0.00000 -0.00209 + 62 5PX 0.00259 0.00000 0.00086 -0.00023 0.00000 + 63 5PY -0.00218 0.00000 -0.00295 0.00037 0.00000 + 64 5PZ 0.00000 -0.00055 0.00000 0.00000 -0.00106 + 65 5 H 1S 0.05358 0.14390 0.02169 0.01263 0.03901 + 66 2S 0.02580 0.10802 0.01793 0.00087 0.02740 + 67 3S 0.00306 0.00367 0.00027 0.00070 0.00020 + 68 4PX -0.00203 -0.00522 0.00049 -0.00116 -0.00125 + 69 4PY 0.00171 -0.00504 -0.00058 0.00029 -0.00132 + 70 4PZ -0.00402 -0.00444 -0.00148 -0.00128 -0.00105 + 71 5PX -0.00044 -0.00273 -0.00268 0.00080 -0.00056 + 72 5PY -0.00413 -0.01089 -0.00098 -0.00068 -0.00104 + 73 5PZ -0.00191 -0.01497 -0.00180 -0.00011 -0.00301 + 74 6 H 1S 0.05358 -0.14390 0.02169 0.01263 -0.03901 + 75 2S 0.02580 -0.10802 0.01793 0.00087 -0.02740 + 76 3S 0.00306 -0.00367 0.00027 0.00070 -0.00020 + 77 4PX -0.00203 0.00522 0.00049 -0.00116 0.00125 + 78 4PY 0.00171 0.00504 -0.00058 0.00029 0.00132 + 79 4PZ 0.00402 -0.00444 0.00148 0.00128 -0.00105 + 80 5PX -0.00044 0.00273 -0.00268 0.00080 0.00056 + 81 5PY -0.00413 0.01089 -0.00098 -0.00068 0.00104 + 82 5PZ 0.00191 -0.01497 0.00180 0.00011 -0.00301 + 11 12 13 14 15 + 11 7PX 0.00021 + 12 7PY 0.00010 0.00027 + 13 7PZ 0.00000 0.00000 0.00105 + 14 8D 0 0.00008 -0.00010 0.00000 0.00129 + 15 8D+1 0.00000 0.00000 0.00037 0.00000 0.00059 + 16 8D-1 0.00000 0.00000 0.00128 0.00000 0.00068 + 17 8D+2 -0.00016 -0.00059 0.00000 0.00103 0.00000 + 18 8D-2 0.00037 0.00034 0.00000 0.00059 0.00000 + 19 9D 0 0.00004 -0.00001 0.00000 -0.00136 0.00000 + 20 9D+1 0.00000 0.00000 0.00017 0.00000 -0.00066 + 21 9D-1 0.00000 0.00000 -0.00025 0.00000 0.00037 + 22 9D+2 0.00007 0.00037 0.00000 -0.00054 0.00000 + 23 9D-2 -0.00009 -0.00015 0.00000 -0.00004 0.00000 + 24 2 O 1S 0.00033 -0.00344 0.00000 0.00244 0.00000 + 25 2S 0.00005 0.00528 0.00000 -0.00497 0.00000 + 26 3S 0.00166 0.00698 0.00000 -0.00467 0.00000 + 27 4S 0.00103 0.00229 0.00000 0.00210 0.00000 + 28 5PX -0.00613 -0.00475 0.00000 -0.00272 0.00000 + 29 5PY 0.00161 0.00164 0.00000 -0.01261 0.00000 + 30 5PZ 0.00000 0.00000 -0.01973 0.00000 -0.00328 + 31 6PX -0.00309 -0.00301 0.00000 -0.00163 0.00000 + 32 6PY 0.00054 0.00095 0.00000 -0.00907 0.00000 + 33 6PZ 0.00000 0.00000 -0.01490 0.00000 -0.00270 + 34 7PX -0.00059 -0.00040 0.00000 -0.00033 0.00000 + 35 7PY 0.00019 0.00037 0.00000 -0.00053 0.00000 + 36 7PZ 0.00000 0.00000 -0.00306 0.00000 -0.00122 + 37 8D 0 0.00009 0.00003 0.00000 0.00029 0.00000 + 38 8D+1 0.00000 0.00000 -0.00034 0.00000 -0.00006 + 39 8D-1 0.00000 0.00000 -0.00016 0.00000 0.00013 + 40 8D+2 -0.00031 -0.00023 0.00000 0.00035 0.00000 + 41 8D-2 0.00006 0.00006 0.00000 -0.00009 0.00000 + 42 9D 0 -0.00016 0.00004 0.00000 0.00022 0.00000 + 43 9D+1 0.00000 0.00000 -0.00041 0.00000 0.00004 + 44 9D-1 0.00000 0.00000 -0.00044 0.00000 0.00024 + 45 9D+2 0.00009 -0.00008 0.00000 0.00043 0.00000 + 46 9D-2 -0.00022 -0.00004 0.00000 -0.00013 0.00000 + 47 3 H 1S -0.00025 -0.00408 0.00000 -0.00569 0.00000 + 48 2S -0.00141 -0.00335 0.00000 -0.00474 0.00000 + 49 3S 0.00005 -0.00005 0.00000 -0.00012 0.00000 + 50 4PX 0.00013 -0.00022 0.00000 -0.00023 0.00000 + 51 4PY 0.00001 0.00004 0.00000 0.00041 0.00000 + 52 4PZ 0.00000 0.00000 0.00012 0.00000 0.00031 + 53 5PX -0.00018 -0.00054 0.00000 -0.00081 0.00000 + 54 5PY 0.00007 0.00014 0.00000 0.00012 0.00000 + 55 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00030 + 56 4 H 1S -0.00545 -0.00245 0.00000 -0.00107 0.00000 + 57 2S -0.00123 -0.00179 0.00000 -0.00253 0.00000 + 58 3S 0.00009 0.00017 0.00000 -0.00021 0.00000 + 59 4PX 0.00063 0.00010 0.00000 0.00014 0.00000 + 60 4PY -0.00025 -0.00004 0.00000 -0.00054 0.00000 + 61 4PZ 0.00000 0.00000 -0.00083 0.00000 -0.00019 + 62 5PX -0.00012 -0.00001 0.00000 0.00047 0.00000 + 63 5PY -0.00016 -0.00024 0.00000 -0.00072 0.00000 + 64 5PZ 0.00000 0.00000 -0.00042 0.00000 -0.00010 + 65 5 H 1S 0.00225 0.00030 0.00444 0.00661 0.00807 + 66 2S 0.00093 0.00061 0.00250 0.00512 0.00592 + 67 3S -0.00005 -0.00005 -0.00024 0.00028 0.00015 + 68 4PX -0.00005 0.00009 -0.00009 0.00005 -0.00028 + 69 4PY -0.00010 -0.00009 -0.00013 0.00008 -0.00028 + 70 4PZ -0.00020 0.00000 -0.00007 -0.00041 -0.00024 + 71 5PX -0.00009 -0.00011 0.00000 -0.00052 -0.00014 + 72 5PY 0.00006 0.00013 0.00051 -0.00047 -0.00047 + 73 5PZ -0.00018 -0.00009 0.00000 -0.00042 -0.00076 + 74 6 H 1S 0.00225 0.00030 -0.00444 0.00661 -0.00807 + 75 2S 0.00093 0.00061 -0.00250 0.00512 -0.00592 + 76 3S -0.00005 -0.00005 0.00024 0.00028 -0.00015 + 77 4PX -0.00005 0.00009 0.00009 0.00005 0.00028 + 78 4PY -0.00010 -0.00009 0.00013 0.00008 0.00028 + 79 4PZ 0.00020 0.00000 -0.00007 0.00041 -0.00024 + 80 5PX -0.00009 -0.00011 0.00000 -0.00052 0.00014 + 81 5PY 0.00006 0.00013 -0.00051 -0.00047 0.00047 + 82 5PZ 0.00018 0.00009 0.00000 0.00042 -0.00076 + 16 17 18 19 20 + 16 8D-1 0.00168 + 17 8D+2 0.00000 0.00254 + 18 8D-2 0.00000 -0.00030 0.00110 + 19 9D 0 0.00000 0.00006 -0.00051 0.00295 + 20 9D+1 -0.00015 0.00000 0.00000 0.00000 0.00114 + 21 9D-1 -0.00008 0.00000 0.00000 0.00000 -0.00076 + 22 9D+2 0.00000 -0.00177 0.00006 -0.00066 0.00000 + 23 9D-2 0.00000 0.00007 -0.00030 -0.00023 0.00000 + 24 2 O 1S 0.00000 0.00396 -0.00066 -0.00381 0.00000 + 25 2S 0.00000 -0.00834 0.00157 0.00633 0.00000 + 26 3S 0.00000 -0.00966 0.00552 0.00896 0.00000 + 27 4S 0.00000 -0.00228 0.00452 -0.00213 0.00000 + 28 5PX 0.00000 0.00209 -0.01479 -0.00868 0.00000 + 29 5PY 0.00000 -0.02027 -0.00249 0.00360 0.00000 + 30 5PZ -0.02236 0.00000 0.00000 0.00000 -0.00879 + 31 6PX 0.00000 0.00058 -0.00800 -0.00525 0.00000 + 32 6PY 0.00000 -0.01348 -0.00315 0.00243 0.00000 + 33 6PZ -0.01699 0.00000 0.00000 0.00000 -0.00631 + 34 7PX 0.00000 0.00045 -0.00131 -0.00017 0.00000 + 35 7PY 0.00000 -0.00206 0.00034 -0.00077 0.00000 + 36 7PZ -0.00381 0.00000 0.00000 0.00000 -0.00026 + 37 8D 0 0.00000 0.00028 0.00034 0.00002 0.00000 + 38 8D+1 -0.00038 0.00000 0.00000 0.00000 -0.00015 + 39 8D-1 -0.00010 0.00000 0.00000 0.00000 -0.00031 + 40 8D+2 0.00000 0.00082 -0.00045 -0.00041 0.00000 + 41 8D-2 0.00000 -0.00053 0.00008 -0.00035 0.00000 + 42 9D 0 0.00000 0.00026 -0.00005 -0.00024 0.00000 + 43 9D+1 -0.00041 0.00000 0.00000 0.00000 -0.00035 + 44 9D-1 -0.00034 0.00000 0.00000 0.00000 -0.00069 + 45 9D+2 0.00000 0.00039 0.00044 -0.00014 0.00000 + 46 9D-2 0.00000 -0.00067 -0.00052 -0.00111 0.00000 + 47 3 H 1S 0.00000 0.01075 -0.00809 0.01707 0.00000 + 48 2S 0.00000 0.00957 -0.00748 0.01444 0.00000 + 49 3S 0.00000 -0.00004 -0.00010 0.00011 0.00000 + 50 4PX 0.00000 0.00058 -0.00034 0.00080 0.00000 + 51 4PY 0.00000 0.00011 0.00027 -0.00057 0.00000 + 52 4PZ 0.00028 0.00000 0.00000 0.00000 -0.00040 + 53 5PX 0.00000 0.00157 -0.00126 0.00240 0.00000 + 54 5PY 0.00000 -0.00100 0.00033 -0.00117 0.00000 + 55 5PZ -0.00015 0.00000 0.00000 0.00000 0.00045 + 56 4 H 1S 0.00000 0.00469 -0.01118 -0.00432 0.00000 + 57 2S 0.00000 0.00189 -0.00478 0.00271 0.00000 + 58 3S 0.00000 -0.00079 0.00018 -0.00020 0.00000 + 59 4PX 0.00000 -0.00034 0.00116 0.00048 0.00000 + 60 4PY 0.00000 -0.00054 -0.00067 -0.00008 0.00000 + 61 4PZ -0.00097 0.00000 0.00000 0.00000 -0.00029 + 62 5PX 0.00000 0.00028 0.00014 -0.00066 0.00000 + 63 5PY 0.00000 0.00024 -0.00076 0.00118 0.00000 + 64 5PZ -0.00049 0.00000 0.00000 0.00000 -0.00014 + 65 5 H 1S 0.00864 0.00182 0.00428 -0.00992 -0.00940 + 66 2S 0.00555 -0.00011 0.00352 -0.00905 -0.00743 + 67 3S -0.00018 0.00037 0.00003 -0.00021 -0.00040 + 68 4PX -0.00023 -0.00027 0.00014 -0.00026 0.00037 + 69 4PY -0.00028 0.00039 -0.00010 0.00016 0.00034 + 70 4PZ -0.00019 -0.00012 -0.00024 0.00066 0.00032 + 71 5PX -0.00007 0.00047 -0.00034 0.00153 0.00021 + 72 5PY 0.00030 -0.00033 0.00008 0.00093 0.00109 + 73 5PZ -0.00037 0.00014 -0.00041 0.00077 0.00119 + 74 6 H 1S -0.00864 0.00182 0.00428 -0.00992 0.00940 + 75 2S -0.00555 -0.00011 0.00352 -0.00905 0.00743 + 76 3S 0.00018 0.00037 0.00003 -0.00021 0.00040 + 77 4PX 0.00023 -0.00027 0.00014 -0.00026 -0.00037 + 78 4PY 0.00028 0.00039 -0.00010 0.00016 -0.00034 + 79 4PZ -0.00019 0.00012 0.00024 -0.00066 0.00032 + 80 5PX 0.00007 0.00047 -0.00034 0.00153 -0.00021 + 81 5PY -0.00030 -0.00033 0.00008 0.00093 -0.00109 + 82 5PZ -0.00037 -0.00014 0.00041 -0.00077 0.00119 + 21 22 23 24 25 + 21 9D-1 0.00052 + 22 9D+2 0.00000 0.00158 + 23 9D-2 0.00000 0.00007 0.00017 + 24 2 O 1S 0.00000 -0.00491 0.00151 1.04314 + 25 2S 0.00000 0.00697 -0.00353 -0.08571 0.21673 + 26 3S 0.00000 0.00655 -0.00533 -0.12547 0.24484 + 27 4S 0.00000 0.00137 -0.00178 -0.02629 0.04633 + 28 5PX 0.00000 0.00469 0.00598 0.01788 -0.03904 + 29 5PY 0.00000 0.01402 0.00222 0.01252 -0.03066 + 30 5PZ 0.00832 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00260 0.00373 0.02217 -0.05129 + 32 6PY 0.00000 0.01018 0.00179 -0.00329 -0.00508 + 33 6PZ 0.00607 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00002 0.00040 0.00006 -0.00079 + 35 7PY 0.00000 0.00155 0.00009 -0.00079 -0.00010 + 36 7PZ 0.00058 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00036 -0.00012 0.00078 -0.00148 + 38 8D+1 0.00014 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00022 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00040 0.00012 0.00033 -0.00034 + 41 8D-2 0.00000 0.00043 0.00007 0.00085 -0.00201 + 42 9D 0 0.00000 -0.00010 -0.00006 -0.00162 0.00461 + 43 9D+1 0.00028 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00050 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00064 -0.00007 0.00497 -0.00889 + 46 9D-2 0.00000 0.00099 0.00032 -0.00048 0.00060 + 47 3 H 1S 0.00000 -0.00815 0.00099 0.00593 -0.01574 + 48 2S 0.00000 -0.00803 0.00060 0.00284 -0.00411 + 49 3S 0.00000 0.00009 0.00006 0.00074 -0.00106 + 50 4PX 0.00000 -0.00028 0.00007 0.00004 -0.00060 + 51 4PY 0.00000 -0.00005 -0.00003 0.00062 -0.00089 + 52 4PZ 0.00024 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 -0.00117 0.00010 -0.00068 0.00157 + 54 5PY 0.00000 0.00080 0.00012 0.00253 -0.00495 + 55 5PZ -0.00029 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00207 0.00287 -0.02984 0.06183 + 57 2S 0.00000 -0.00062 0.00144 0.00862 -0.01598 + 58 3S 0.00000 0.00055 0.00000 -0.00048 0.00034 + 59 4PX 0.00000 -0.00045 -0.00020 0.00737 -0.01446 + 60 4PY 0.00000 0.00064 0.00021 -0.00175 0.00331 + 61 4PZ 0.00030 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 -0.00020 -0.00001 -0.00002 -0.00157 + 63 5PY 0.00000 -0.00029 0.00013 0.00056 -0.00125 + 64 5PZ 0.00015 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00543 0.00250 0.00019 0.00176 -0.00601 + 66 2S 0.00443 0.00210 0.00005 0.00402 -0.00811 + 67 3S 0.00029 -0.00022 -0.00001 0.00004 -0.00012 + 68 4PX -0.00023 0.00009 -0.00004 0.00014 -0.00004 + 69 4PY -0.00020 -0.00039 -0.00001 0.00081 -0.00112 + 70 4PZ -0.00020 -0.00028 -0.00005 0.00020 0.00003 + 71 5PX -0.00014 -0.00074 -0.00011 -0.00051 0.00118 + 72 5PY -0.00077 -0.00011 -0.00016 -0.00079 0.00254 + 73 5PZ -0.00076 -0.00030 0.00001 -0.00007 0.00040 + 74 6 H 1S -0.00543 0.00250 0.00019 0.00176 -0.00601 + 75 2S -0.00443 0.00210 0.00005 0.00402 -0.00811 + 76 3S -0.00029 -0.00022 -0.00001 0.00004 -0.00012 + 77 4PX 0.00023 0.00009 -0.00004 0.00014 -0.00004 + 78 4PY 0.00020 -0.00039 -0.00001 0.00081 -0.00112 + 79 4PZ -0.00020 0.00028 0.00005 -0.00020 -0.00003 + 80 5PX 0.00014 -0.00074 -0.00011 -0.00051 0.00118 + 81 5PY 0.00077 -0.00011 -0.00016 -0.00079 0.00254 + 82 5PZ -0.00076 0.00030 -0.00001 0.00007 -0.00040 + 26 27 28 29 30 + 26 3S 0.29574 + 27 4S 0.06485 0.02794 + 28 5PX -0.11615 -0.05635 0.29031 + 29 5PY -0.04005 -0.02697 0.03113 0.26260 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.40064 + 31 6PX -0.09576 -0.03692 0.15811 0.03947 0.00000 + 32 6PY -0.01641 -0.02056 0.04661 0.17306 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.30092 + 34 7PX -0.00657 -0.00444 0.02221 -0.00148 0.00000 + 35 7PY -0.00004 0.00100 0.00032 0.01928 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.05647 + 37 8D 0 -0.00012 0.00109 -0.00598 -0.00375 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00681 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00438 + 40 8D+2 -0.00279 -0.00098 0.00925 -0.00901 0.00000 + 41 8D-2 -0.00238 -0.00015 0.00097 0.00598 0.00000 + 42 9D 0 0.00430 0.00129 0.00252 -0.00705 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00916 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01140 + 45 9D+2 -0.00785 0.00028 -0.00747 -0.00261 0.00000 + 46 9D-2 -0.00323 -0.00147 0.01568 0.00677 0.00000 + 47 3 H 1S -0.02329 -0.04601 0.02406 -0.01087 0.00000 + 48 2S -0.01306 -0.03559 0.03075 -0.03339 0.00000 + 49 3S -0.00135 -0.00093 0.00093 0.00281 0.00000 + 50 4PX -0.00068 -0.00248 0.00045 0.00084 0.00000 + 51 4PY -0.00066 0.00130 -0.00124 -0.00347 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 + 53 5PX 0.00018 -0.00582 0.00569 -0.00511 0.00000 + 54 5PY -0.00577 0.00064 0.00180 0.00923 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00215 + 56 4 H 1S 0.01298 -0.02250 0.21188 -0.06128 0.00000 + 57 2S -0.03274 -0.02291 0.06011 0.01616 0.00000 + 58 3S 0.00073 0.00062 -0.00124 0.00705 0.00000 + 59 4PX -0.00985 0.00059 -0.02299 0.00977 0.00000 + 60 4PY 0.00049 -0.00184 0.01225 0.00583 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 + 62 5PX -0.00207 0.00106 0.00131 -0.00593 0.00000 + 63 5PY -0.00276 -0.00369 0.00525 0.00350 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00829 + 65 5 H 1S -0.00167 0.01381 -0.01257 -0.02086 -0.03277 + 66 2S -0.00685 0.01458 -0.00478 -0.01775 -0.00772 + 67 3S -0.00029 0.00037 0.00055 -0.00465 0.00628 + 68 4PX 0.00007 0.00096 -0.00065 0.00010 -0.00030 + 69 4PY -0.00135 -0.00031 0.00023 -0.00397 0.00072 + 70 4PZ -0.00013 -0.00056 0.00001 0.00018 -0.00040 + 71 5PX 0.00211 -0.00142 -0.00380 -0.00256 -0.00102 + 72 5PY 0.00434 0.00046 -0.00651 0.00261 -0.01466 + 73 5PZ -0.00022 -0.00148 0.00214 -0.00019 -0.00601 + 74 6 H 1S -0.00167 0.01381 -0.01257 -0.02086 0.03277 + 75 2S -0.00685 0.01458 -0.00478 -0.01775 0.00772 + 76 3S -0.00029 0.00037 0.00055 -0.00465 -0.00628 + 77 4PX 0.00007 0.00096 -0.00065 0.00010 0.00030 + 78 4PY -0.00135 -0.00031 0.00023 -0.00397 -0.00072 + 79 4PZ 0.00013 0.00056 -0.00001 -0.00018 -0.00040 + 80 5PX 0.00211 -0.00142 -0.00380 -0.00256 0.00102 + 81 5PY 0.00434 0.00046 -0.00651 0.00261 0.01466 + 82 5PZ 0.00022 0.00148 -0.00214 0.00019 -0.00601 + 31 32 33 34 35 + 31 6PX 0.09179 + 32 6PY 0.03742 0.11847 + 33 6PZ 0.00000 0.00000 0.22612 + 34 7PX 0.01152 0.00119 0.00000 0.00192 + 35 7PY 0.00171 0.01240 0.00000 -0.00044 0.00203 + 36 7PZ 0.00000 0.00000 0.04272 0.00000 0.00000 + 37 8D 0 -0.00316 -0.00326 0.00000 -0.00043 -0.00023 + 38 8D+1 0.00000 0.00000 0.00512 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00323 0.00000 0.00000 + 40 8D+2 0.00420 -0.00507 0.00000 0.00089 -0.00073 + 41 8D-2 0.00124 0.00377 0.00000 -0.00010 0.00062 + 42 9D 0 0.00022 -0.00411 0.00000 0.00035 -0.00039 + 43 9D+1 0.00000 0.00000 0.00683 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00843 0.00000 0.00000 + 45 9D+2 -0.00281 -0.00351 0.00000 -0.00057 -0.00012 + 46 9D-2 0.00860 0.00602 0.00000 0.00097 0.00079 + 47 3 H 1S 0.01127 0.00111 0.00000 0.00430 -0.01132 + 48 2S 0.01243 -0.01490 0.00000 0.00563 -0.01094 + 49 3S 0.00078 0.00200 0.00000 0.00000 0.00009 + 50 4PX 0.00017 0.00117 0.00000 0.00002 -0.00051 + 51 4PY -0.00072 -0.00264 0.00000 -0.00014 0.00000 + 52 4PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 + 53 5PX 0.00205 -0.00176 0.00000 0.00092 -0.00181 + 54 5PY 0.00240 0.00546 0.00000 -0.00022 0.00125 + 55 5PZ 0.00000 0.00000 -0.00149 0.00000 0.00000 + 56 4 H 1S 0.09711 -0.01285 0.00000 0.01838 -0.00590 + 57 2S 0.03399 0.01672 0.00000 0.00511 -0.00165 + 58 3S -0.00013 0.00442 0.00000 -0.00025 0.00075 + 59 4PX -0.00929 0.00278 0.00000 -0.00207 0.00073 + 60 4PY 0.00635 0.00534 0.00000 0.00094 0.00038 + 61 4PZ 0.00000 0.00000 0.01244 0.00000 0.00000 + 62 5PX 0.00055 -0.00418 0.00000 0.00015 -0.00017 + 63 5PY 0.00305 0.00296 0.00000 0.00061 -0.00040 + 64 5PZ 0.00000 0.00000 0.00624 0.00000 0.00000 + 65 5 H 1S -0.00770 -0.01313 -0.02778 -0.00410 0.00153 + 66 2S -0.00238 -0.01329 -0.00817 -0.00232 0.00229 + 67 3S -0.00003 -0.00304 0.00463 0.00009 -0.00030 + 68 4PX -0.00024 -0.00029 -0.00011 -0.00003 0.00023 + 69 4PY -0.00001 -0.00276 0.00065 0.00016 -0.00040 + 70 4PZ 0.00009 -0.00019 -0.00020 0.00027 -0.00014 + 71 5PX -0.00238 -0.00186 -0.00071 0.00009 -0.00079 + 72 5PY -0.00352 0.00121 -0.01077 -0.00035 0.00002 + 73 5PZ 0.00104 0.00008 -0.00419 0.00041 -0.00034 + 74 6 H 1S -0.00770 -0.01313 0.02778 -0.00410 0.00153 + 75 2S -0.00238 -0.01329 0.00817 -0.00232 0.00229 + 76 3S -0.00003 -0.00304 -0.00463 0.00009 -0.00030 + 77 4PX -0.00024 -0.00029 0.00011 -0.00003 0.00023 + 78 4PY -0.00001 -0.00276 -0.00065 0.00016 -0.00040 + 79 4PZ -0.00009 0.00019 -0.00020 -0.00027 0.00014 + 80 5PX -0.00238 -0.00186 0.00071 0.00009 -0.00079 + 81 5PY -0.00352 0.00121 0.01077 -0.00035 0.00002 + 82 5PZ -0.00104 -0.00008 -0.00419 -0.00041 0.00034 + 36 37 38 39 40 + 36 7PZ 0.00897 + 37 8D 0 0.00000 0.00020 + 38 8D+1 0.00096 0.00000 0.00012 + 39 8D-1 0.00040 0.00000 0.00007 0.00010 + 40 8D+2 0.00000 -0.00006 0.00000 0.00000 0.00070 + 41 8D-2 0.00000 -0.00007 0.00000 0.00000 -0.00020 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00038 + 43 9D+1 0.00114 0.00000 0.00016 0.00013 0.00000 + 44 9D-1 0.00116 0.00000 0.00019 0.00022 0.00000 + 45 9D+2 0.00000 0.00034 0.00000 0.00000 -0.00011 + 46 9D-2 0.00000 -0.00042 0.00000 0.00000 0.00028 + 47 3 H 1S 0.00000 -0.00106 0.00000 0.00000 0.00067 + 48 2S 0.00000 -0.00065 0.00000 0.00000 0.00229 + 49 3S 0.00000 -0.00006 0.00000 0.00000 -0.00010 + 50 4PX 0.00000 -0.00010 0.00000 0.00000 -0.00011 + 51 4PY 0.00000 0.00010 0.00000 0.00000 0.00010 + 52 4PZ -0.00044 0.00000 0.00000 0.00009 0.00000 + 53 5PX 0.00000 -0.00018 0.00000 0.00000 0.00034 + 54 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00027 + 55 5PZ 0.00012 0.00000 -0.00004 -0.00012 0.00000 + 56 4 H 1S 0.00000 -0.00442 0.00000 0.00000 0.00993 + 57 2S 0.00000 -0.00143 0.00000 0.00000 0.00148 + 58 3S 0.00000 -0.00006 0.00000 0.00000 -0.00031 + 59 4PX 0.00000 0.00053 0.00000 0.00000 -0.00119 + 60 4PY 0.00000 -0.00037 0.00000 0.00000 0.00022 + 61 4PZ 0.00240 0.00000 0.00028 0.00017 0.00000 + 62 5PX 0.00000 0.00011 0.00000 0.00000 0.00032 + 63 5PY 0.00000 -0.00016 0.00000 0.00000 0.00007 + 64 5PZ 0.00121 0.00000 0.00014 0.00008 0.00000 + 65 5 H 1S -0.01507 0.00020 -0.00058 0.00193 -0.00069 + 66 2S -0.00893 0.00043 -0.00015 0.00163 0.00015 + 67 3S 0.00062 0.00005 0.00011 0.00013 0.00020 + 68 4PX 0.00034 0.00005 0.00000 -0.00009 0.00002 + 69 4PY 0.00047 0.00007 0.00001 -0.00007 0.00019 + 70 4PZ 0.00027 0.00005 -0.00001 -0.00007 0.00010 + 71 5PX 0.00005 0.00009 -0.00002 -0.00005 0.00002 + 72 5PY -0.00127 0.00008 -0.00025 -0.00033 -0.00029 + 73 5PZ 0.00024 -0.00003 -0.00010 -0.00030 0.00014 + 74 6 H 1S 0.01507 0.00020 0.00058 -0.00193 -0.00069 + 75 2S 0.00893 0.00043 0.00015 -0.00163 0.00015 + 76 3S -0.00062 0.00005 -0.00011 -0.00013 0.00020 + 77 4PX -0.00034 0.00005 0.00000 0.00009 0.00002 + 78 4PY -0.00047 0.00007 -0.00001 0.00007 0.00019 + 79 4PZ 0.00027 -0.00005 -0.00001 -0.00007 -0.00010 + 80 5PX -0.00005 0.00009 0.00002 0.00005 0.00002 + 81 5PY 0.00127 0.00008 0.00025 0.00033 -0.00029 + 82 5PZ 0.00024 0.00003 -0.00010 -0.00030 -0.00014 + 41 42 43 44 45 + 41 8D-2 0.00021 + 42 9D 0 -0.00015 0.00036 + 43 9D+1 0.00000 0.00000 0.00023 + 44 9D-1 0.00000 0.00000 0.00033 0.00052 + 45 9D+2 0.00002 -0.00013 0.00000 0.00000 0.00086 + 46 9D-2 0.00028 0.00009 0.00000 0.00000 -0.00061 + 47 3 H 1S -0.00331 -0.00233 0.00000 0.00000 -0.00330 + 48 2S -0.00338 -0.00039 0.00000 0.00000 -0.00198 + 49 3S 0.00004 -0.00014 0.00000 0.00000 -0.00011 + 50 4PX -0.00014 -0.00025 0.00000 0.00000 -0.00036 + 51 4PY 0.00001 0.00011 0.00000 0.00000 0.00018 + 52 4PZ 0.00000 0.00000 0.00006 0.00018 0.00000 + 53 5PX -0.00057 -0.00008 0.00000 0.00000 -0.00058 + 54 5PY 0.00043 -0.00018 0.00000 0.00000 0.00022 + 55 5PZ 0.00000 0.00000 -0.00011 -0.00025 0.00000 + 56 4 H 1S -0.00191 0.00572 0.00000 0.00000 -0.00897 + 57 2S -0.00030 -0.00041 0.00000 0.00000 -0.00186 + 58 3S 0.00022 -0.00015 0.00000 0.00000 -0.00001 + 59 4PX 0.00030 -0.00087 0.00000 0.00000 0.00131 + 60 4PY 0.00010 0.00010 0.00000 0.00000 -0.00058 + 61 4PZ 0.00000 0.00000 0.00037 0.00044 0.00000 + 62 5PX -0.00003 0.00025 0.00000 0.00000 0.00027 + 63 5PY -0.00012 -0.00013 0.00000 0.00000 -0.00020 + 64 5PZ 0.00000 0.00000 0.00018 0.00022 0.00000 + 65 5 H 1S 0.00091 -0.00050 0.00083 0.00371 -0.00154 + 66 2S 0.00098 0.00044 0.00101 0.00327 0.00031 + 67 3S -0.00009 0.00014 0.00018 0.00030 0.00005 + 68 4PX 0.00006 0.00009 -0.00006 -0.00018 0.00019 + 69 4PY -0.00012 0.00011 -0.00004 -0.00014 0.00017 + 70 4PZ -0.00008 0.00010 -0.00006 -0.00015 0.00027 + 71 5PX -0.00029 -0.00001 -0.00005 -0.00012 0.00014 + 72 5PY -0.00005 -0.00009 -0.00045 -0.00077 0.00014 + 73 5PZ -0.00013 0.00005 -0.00030 -0.00065 0.00002 + 74 6 H 1S 0.00091 -0.00050 -0.00083 -0.00371 -0.00154 + 75 2S 0.00098 0.00044 -0.00101 -0.00327 0.00031 + 76 3S -0.00009 0.00014 -0.00018 -0.00030 0.00005 + 77 4PX 0.00006 0.00009 0.00006 0.00018 0.00019 + 78 4PY -0.00012 0.00011 0.00004 0.00014 0.00017 + 79 4PZ 0.00008 -0.00010 -0.00006 -0.00015 -0.00027 + 80 5PX -0.00029 -0.00001 0.00005 0.00012 0.00014 + 81 5PY -0.00005 -0.00009 0.00045 0.00077 0.00014 + 82 5PZ 0.00013 -0.00005 -0.00030 -0.00065 -0.00002 + 46 47 48 49 50 + 46 9D-2 0.00128 + 47 3 H 1S -0.00477 0.19802 + 48 2S -0.00427 0.14886 0.12398 + 49 3S 0.00007 0.00261 0.00120 0.00010 + 50 4PX -0.00018 0.01268 0.00801 0.00026 0.00103 + 51 4PY 0.00001 -0.00461 -0.00338 -0.00009 -0.00029 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00059 0.02656 0.02119 0.00027 0.00158 + 54 5PY 0.00058 -0.01111 -0.00964 -0.00001 -0.00061 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.01066 0.02814 0.04206 -0.00034 0.00056 + 57 2S 0.00191 0.04769 0.03845 0.00080 0.00267 + 58 3S 0.00021 -0.00430 -0.00406 0.00002 -0.00021 + 59 4PX -0.00126 -0.00151 -0.00383 0.00010 0.00002 + 60 4PY 0.00081 0.00039 0.00076 0.00006 -0.00002 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00005 -0.00576 -0.00318 -0.00016 -0.00049 + 63 5PY -0.00009 0.01040 0.00879 0.00012 0.00050 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262 + 66 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147 + 67 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006 + 68 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045 + 69 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009 + 70 4PZ -0.00027 -0.00045 0.00206 -0.00014 -0.00040 + 71 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028 + 72 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004 + 73 5PZ -0.00018 0.00397 0.00468 -0.00004 0.00000 + 74 6 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262 + 75 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147 + 76 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006 + 77 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045 + 78 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009 + 79 4PZ 0.00027 0.00045 -0.00206 0.00014 0.00040 + 80 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028 + 81 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004 + 82 5PZ 0.00018 -0.00397 -0.00468 0.00004 0.00000 + 51 52 53 54 55 + 51 4PY 0.00018 + 52 4PZ 0.00000 0.00017 + 53 5PX -0.00061 0.00000 0.00375 + 54 5PY 0.00018 0.00000 -0.00170 0.00104 + 55 5PZ 0.00000 -0.00017 0.00000 0.00000 0.00018 + 56 4 H 1S -0.00067 0.00000 0.00828 -0.00379 0.00000 + 57 2S -0.00142 0.00000 0.00671 -0.00167 0.00000 + 58 3S 0.00000 0.00000 -0.00068 0.00045 0.00000 + 59 4PX 0.00005 0.00000 -0.00086 0.00058 0.00000 + 60 4PY -0.00015 0.00000 0.00020 0.00013 0.00000 + 61 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 62 5PX 0.00023 0.00000 -0.00067 0.00017 0.00000 + 63 5PY -0.00033 0.00000 0.00146 -0.00049 0.00000 + 64 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003 + 65 5 H 1S 0.00155 0.00432 -0.00457 0.00196 -0.00414 + 66 2S 0.00190 0.00324 -0.00759 0.00314 -0.00320 + 67 3S 0.00008 0.00011 0.00000 -0.00010 -0.00014 + 68 4PX 0.00011 -0.00016 -0.00066 0.00026 0.00016 + 69 4PY 0.00003 -0.00015 0.00021 -0.00018 0.00015 + 70 4PZ -0.00005 -0.00013 0.00010 -0.00009 0.00014 + 71 5PX -0.00023 -0.00008 0.00133 -0.00072 0.00009 + 72 5PY -0.00012 -0.00032 0.00025 -0.00017 0.00041 + 73 5PZ -0.00014 -0.00045 0.00067 -0.00031 0.00048 + 74 6 H 1S 0.00155 -0.00432 -0.00457 0.00196 0.00414 + 75 2S 0.00190 -0.00324 -0.00759 0.00314 0.00320 + 76 3S 0.00008 -0.00011 0.00000 -0.00010 0.00014 + 77 4PX 0.00011 0.00016 -0.00066 0.00026 -0.00016 + 78 4PY 0.00003 0.00015 0.00021 -0.00018 -0.00015 + 79 4PZ 0.00005 -0.00013 -0.00010 0.00009 0.00014 + 80 5PX -0.00023 0.00008 0.00133 -0.00072 -0.00009 + 81 5PY -0.00012 0.00032 0.00025 -0.00017 -0.00041 + 82 5PZ 0.00014 -0.00045 -0.00067 0.00031 0.00048 + 56 57 58 59 60 + 56 4 H 1S 0.21465 + 57 2S 0.04067 0.02276 + 58 3S -0.00311 -0.00086 0.00028 + 59 4PX -0.02714 -0.00375 0.00037 0.00367 + 60 4PY 0.00961 0.00256 0.00009 -0.00118 0.00074 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00179 -0.00119 -0.00007 -0.00023 -0.00009 + 63 5PY 0.00347 0.00365 -0.00015 -0.00025 0.00029 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180 + 66 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109 + 67 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007 + 68 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001 + 69 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008 + 70 4PZ 0.00010 0.00038 -0.00002 0.00003 0.00007 + 71 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014 + 72 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013 + 73 5PZ 0.00228 0.00156 -0.00011 -0.00022 0.00014 + 74 6 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180 + 75 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109 + 76 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007 + 77 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001 + 78 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008 + 79 4PZ -0.00010 -0.00038 0.00002 -0.00003 -0.00007 + 80 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014 + 81 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013 + 82 5PZ -0.00228 -0.00156 0.00011 0.00022 -0.00014 + 61 62 63 64 65 + 61 4PZ 0.00069 + 62 5PX 0.00000 0.00040 + 63 5PY 0.00000 -0.00031 0.00081 + 64 5PZ 0.00034 0.00000 0.00000 0.00017 + 65 5 H 1S -0.00208 -0.00023 -0.00514 -0.00108 0.19696 + 66 2S -0.00086 0.00149 -0.00470 -0.00046 0.12854 + 67 3S 0.00024 0.00014 -0.00010 0.00012 0.00292 + 68 4PX 0.00001 0.00020 -0.00018 0.00001 -0.00559 + 69 4PY 0.00005 0.00013 0.00010 0.00003 -0.00598 + 70 4PZ 0.00001 0.00014 0.00031 0.00000 -0.01073 + 71 5PX -0.00003 -0.00016 0.00065 -0.00001 -0.00880 + 72 5PY -0.00055 -0.00014 0.00023 -0.00027 -0.01138 + 73 5PZ -0.00017 -0.00003 0.00045 -0.00008 -0.01621 + 74 6 H 1S 0.00208 -0.00023 -0.00514 0.00108 -0.02377 + 75 2S 0.00086 0.00149 -0.00470 0.00046 -0.03445 + 76 3S -0.00024 0.00014 -0.00010 -0.00012 -0.00157 + 77 4PX -0.00001 0.00020 -0.00018 -0.00001 0.00217 + 78 4PY -0.00005 0.00013 0.00010 -0.00003 0.00169 + 79 4PZ 0.00001 -0.00014 -0.00031 0.00000 0.00414 + 80 5PX 0.00003 -0.00016 0.00065 0.00001 -0.00489 + 81 5PY 0.00055 -0.00014 0.00023 0.00027 0.00257 + 82 5PZ -0.00017 0.00003 -0.00045 -0.00008 -0.00525 + 66 67 68 69 70 + 66 2S 0.09552 + 67 3S 0.00263 0.00026 + 68 4PX -0.00264 -0.00009 0.00035 + 69 4PY -0.00383 -0.00002 0.00019 0.00028 + 70 4PZ -0.00598 -0.00011 0.00034 0.00033 0.00079 + 71 5PX -0.00674 -0.00010 0.00001 0.00031 0.00060 + 72 5PY -0.00873 -0.00054 0.00037 0.00032 0.00063 + 73 5PZ -0.01177 -0.00040 0.00044 0.00055 0.00080 + 74 6 H 1S -0.03445 -0.00157 0.00217 0.00169 -0.00414 + 75 2S -0.02622 -0.00127 0.00322 0.00186 -0.00099 + 76 3S -0.00127 -0.00008 0.00012 0.00015 0.00007 + 77 4PX 0.00322 0.00012 0.00006 -0.00008 0.00010 + 78 4PY 0.00186 0.00015 -0.00008 0.00001 0.00010 + 79 4PZ 0.00099 -0.00007 -0.00010 -0.00010 -0.00058 + 80 5PX -0.00371 0.00004 -0.00014 0.00017 0.00047 + 81 5PY 0.00298 0.00034 -0.00025 -0.00020 0.00010 + 82 5PZ -0.00485 -0.00036 0.00038 0.00022 -0.00009 + 71 72 73 74 75 + 71 5PX 0.00100 + 72 5PY 0.00068 0.00160 + 73 5PZ 0.00076 0.00132 0.00166 + 74 6 H 1S -0.00489 0.00257 0.00525 0.19696 + 75 2S -0.00371 0.00298 0.00485 0.12854 0.09552 + 76 3S 0.00004 0.00034 0.00036 0.00292 0.00263 + 77 4PX -0.00014 -0.00025 -0.00038 -0.00559 -0.00264 + 78 4PY 0.00017 -0.00020 -0.00022 -0.00598 -0.00383 + 79 4PZ -0.00047 -0.00010 -0.00009 0.01073 0.00598 + 80 5PX 0.00092 0.00030 0.00030 -0.00880 -0.00674 + 81 5PY 0.00030 -0.00071 -0.00082 -0.01138 -0.00873 + 82 5PZ -0.00030 0.00082 0.00086 0.01621 0.01177 + 76 77 78 79 80 + 76 3S 0.00026 + 77 4PX -0.00009 0.00035 + 78 4PY -0.00002 0.00019 0.00028 + 79 4PZ 0.00011 -0.00034 -0.00033 0.00079 + 80 5PX -0.00010 0.00001 0.00031 -0.00060 0.00100 + 81 5PY -0.00054 0.00037 0.00032 -0.00063 0.00068 + 82 5PZ 0.00040 -0.00044 -0.00055 0.00080 -0.00076 + 81 82 + 81 5PY 0.00160 + 82 5PZ -0.00132 0.00166 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02916 + 2 2S -0.05018 0.14651 + 3 3S -0.04247 0.03931 0.01888 + 4 4S -0.00815 0.00227 0.00099 0.00152 + 5 5PX 0.00053 -0.00249 0.00319 -0.01521 0.19764 + 6 5PY -0.00767 0.01417 0.00372 0.00293 0.00156 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.00103 0.00242 0.00069 -0.00375 0.04427 + 9 6PY -0.01150 0.01478 -0.00121 0.00155 -0.01611 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00150 0.00302 0.00140 -0.00017 0.00145 + 12 7PY -0.00043 -0.00050 -0.00044 -0.00048 0.00313 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00048 -0.00120 0.00042 -0.00046 0.00886 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00037 -0.00102 -0.00003 0.00106 -0.00772 + 18 8D-2 0.00009 -0.00018 0.00106 -0.00089 0.00836 + 19 9D 0 -0.00048 0.00064 -0.00039 0.00130 -0.02171 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00307 0.00442 0.00034 -0.00088 0.00925 + 23 9D-2 -0.00090 0.00101 0.00041 0.00019 -0.00007 + 24 2 O 1S 0.00279 -0.00342 0.01990 0.00448 -0.00129 + 25 2S -0.00256 0.00156 -0.03241 -0.00621 0.00308 + 26 3S -0.00481 0.00356 -0.03021 -0.00830 0.00556 + 27 4S 0.00633 -0.01291 -0.00622 -0.00525 0.04135 + 28 5PX -0.00146 0.00122 -0.01760 0.00570 -0.00336 + 29 5PY -0.03095 0.06595 0.02962 -0.00073 0.00486 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX -0.00149 0.00344 -0.00310 0.00356 -0.00013 + 32 6PY -0.02611 0.04999 0.01641 -0.00001 -0.00081 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00179 -0.00316 -0.00279 0.00069 -0.00473 + 35 7PY -0.00207 0.00284 0.00170 -0.00098 0.01089 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00095 -0.00184 0.00015 -0.00008 0.00037 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00186 -0.00397 -0.00214 0.00023 -0.00060 + 41 8D-2 -0.00052 0.00120 0.00085 -0.00025 0.00363 + 42 9D 0 0.00224 -0.00389 -0.00223 -0.00019 0.00143 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00378 -0.00539 0.00060 -0.00003 0.00078 + 46 9D-2 -0.00166 0.00255 -0.00040 -0.00033 0.00725 + 47 3 H 1S -0.03555 0.07641 0.01633 0.01553 -0.17205 + 48 2S -0.00169 0.02182 -0.00083 0.01260 -0.14804 + 49 3S -0.00086 0.00338 0.00103 0.00016 -0.00115 + 50 4PX -0.00485 0.00983 0.00247 0.00083 -0.00807 + 51 4PY 0.00112 -0.00218 -0.00035 -0.00035 0.00462 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00127 0.00743 0.00042 0.00209 -0.02434 + 54 5PY -0.00061 -0.00100 0.00099 -0.00078 0.01082 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00476 -0.01420 -0.03492 0.00334 -0.01449 + 57 2S -0.00856 0.01456 0.00096 0.00472 -0.04211 + 58 3S -0.00075 0.00064 0.00058 -0.00038 0.00373 + 59 4PX -0.00069 0.00205 0.00528 -0.00007 0.00012 + 60 4PY -0.00018 0.00067 -0.00122 0.00009 -0.00045 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00342 -0.00575 -0.00152 -0.00032 0.00432 + 63 5PY -0.00072 0.00104 -0.00007 0.00098 -0.01161 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026 + 66 2S 0.00039 0.01638 0.00648 -0.00506 0.07507 + 67 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081 + 68 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284 + 69 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244 + 70 4PZ 0.00411 -0.00822 -0.00222 0.00022 -0.00525 + 71 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269 + 72 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519 + 73 5PZ -0.00027 -0.00392 -0.00134 0.00050 -0.00713 + 74 6 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026 + 75 2S 0.00039 0.01638 0.00648 -0.00506 0.07507 + 76 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081 + 77 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284 + 78 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244 + 79 4PZ -0.00411 0.00822 0.00222 -0.00022 0.00525 + 80 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269 + 81 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519 + 82 5PZ 0.00027 0.00392 0.00134 -0.00050 0.00713 + 6 7 8 9 10 + 6 5PY 0.14143 + 7 5PZ 0.00000 0.19210 + 8 6PX 0.00550 0.00000 0.01130 + 9 6PY 0.03596 0.00000 -0.00077 0.01534 + 10 6PZ 0.00000 0.04729 0.00000 0.00000 0.01662 + 11 7PX 0.00001 0.00000 0.00063 -0.00002 0.00000 + 12 7PY -0.00293 0.00000 0.00101 -0.00048 0.00000 + 13 7PZ 0.00000 0.00382 0.00000 0.00000 0.00314 + 14 8D 0 0.01079 0.00000 0.00232 0.00149 0.00000 + 15 8D+1 0.00000 0.01043 0.00000 0.00000 0.00293 + 16 8D-1 0.00000 0.00915 0.00000 0.00000 0.00474 + 17 8D+2 0.01718 0.00000 -0.00144 0.00435 0.00000 + 18 8D-2 0.00137 0.00000 0.00262 -0.00040 0.00000 + 19 9D 0 -0.00523 0.00000 -0.00439 0.00112 0.00000 + 20 9D+1 0.00000 -0.01349 0.00000 0.00000 -0.00234 + 21 9D-1 0.00000 0.00815 0.00000 0.00000 0.00107 + 22 9D+2 -0.01026 0.00000 0.00180 -0.00231 0.00000 + 23 9D-2 -0.00014 0.00000 -0.00043 -0.00034 0.00000 + 24 2 O 1S 0.01753 0.00000 -0.00444 -0.01449 0.00000 + 25 2S -0.03613 0.00000 0.01106 0.01897 0.00000 + 26 3S -0.03755 0.00000 0.01618 0.02112 0.00000 + 27 4S 0.00240 0.00000 0.01369 0.00167 0.00000 + 28 5PX -0.00608 0.00000 -0.01513 -0.00112 0.00000 + 29 5PY -0.16295 0.00000 -0.00802 -0.04579 0.00000 + 30 5PZ 0.00000 -0.00083 0.00000 0.00000 -0.04484 + 31 6PX -0.01105 0.00000 -0.00960 -0.00695 0.00000 + 32 6PY -0.10819 0.00000 -0.00649 -0.02693 0.00000 + 33 6PZ 0.00000 -0.00485 0.00000 0.00000 -0.03472 + 34 7PX 0.00027 0.00000 -0.00207 0.00058 0.00000 + 35 7PY -0.01310 0.00000 0.00186 -0.00445 0.00000 + 36 7PZ 0.00000 -0.01407 0.00000 0.00000 -0.00975 + 37 8D 0 0.00234 0.00000 0.00034 0.00018 0.00000 + 38 8D+1 0.00000 -0.00004 0.00000 0.00000 -0.00077 + 39 8D-1 0.00000 0.00304 0.00000 0.00000 0.00026 + 40 8D+2 0.00543 0.00000 -0.00036 0.00145 0.00000 + 41 8D-2 -0.00335 0.00000 0.00054 -0.00144 0.00000 + 42 9D 0 0.00252 0.00000 0.00048 0.00101 0.00000 + 43 9D+1 0.00000 0.00209 0.00000 0.00000 -0.00051 + 44 9D-1 0.00000 0.00618 0.00000 0.00000 0.00025 + 45 9D+2 0.00189 0.00000 0.00007 -0.00131 0.00000 + 46 9D-2 -0.00360 0.00000 0.00086 -0.00106 0.00000 + 47 3 H 1S 0.04103 0.00000 -0.03697 0.02994 0.00000 + 48 2S 0.03169 0.00000 -0.03264 0.02308 0.00000 + 49 3S -0.00038 0.00000 -0.00031 0.00009 0.00000 + 50 4PX 0.00363 0.00000 -0.00152 0.00234 0.00000 + 51 4PY 0.00208 0.00000 0.00110 -0.00010 0.00000 + 52 4PZ 0.00000 0.00576 0.00000 0.00000 0.00143 + 53 5PX 0.00602 0.00000 -0.00519 0.00462 0.00000 + 54 5PY -0.00572 0.00000 0.00182 -0.00327 0.00000 + 55 5PZ 0.00000 -0.00576 0.00000 0.00000 -0.00118 + 56 4 H 1S 0.02805 0.00000 -0.00818 0.02101 0.00000 + 57 2S -0.00166 0.00000 -0.01251 0.00307 0.00000 + 58 3S -0.00511 0.00000 0.00068 -0.00170 0.00000 + 59 4PX -0.00313 0.00000 0.00020 -0.00323 0.00000 + 60 4PY -0.00483 0.00000 -0.00067 -0.00059 0.00000 + 61 4PZ 0.00000 -0.00100 0.00000 0.00000 -0.00209 + 62 5PX 0.00259 0.00000 0.00086 -0.00023 0.00000 + 63 5PY -0.00218 0.00000 -0.00295 0.00037 0.00000 + 64 5PZ 0.00000 -0.00055 0.00000 0.00000 -0.00106 + 65 5 H 1S 0.05358 0.14390 0.02169 0.01263 0.03901 + 66 2S 0.02580 0.10802 0.01793 0.00087 0.02740 + 67 3S 0.00306 0.00367 0.00027 0.00070 0.00020 + 68 4PX -0.00203 -0.00522 0.00049 -0.00116 -0.00125 + 69 4PY 0.00171 -0.00504 -0.00058 0.00029 -0.00132 + 70 4PZ -0.00402 -0.00444 -0.00148 -0.00128 -0.00105 + 71 5PX -0.00044 -0.00273 -0.00268 0.00080 -0.00056 + 72 5PY -0.00413 -0.01089 -0.00098 -0.00068 -0.00104 + 73 5PZ -0.00191 -0.01497 -0.00180 -0.00011 -0.00301 + 74 6 H 1S 0.05358 -0.14390 0.02169 0.01263 -0.03901 + 75 2S 0.02580 -0.10802 0.01793 0.00087 -0.02740 + 76 3S 0.00306 -0.00367 0.00027 0.00070 -0.00020 + 77 4PX -0.00203 0.00522 0.00049 -0.00116 0.00125 + 78 4PY 0.00171 0.00504 -0.00058 0.00029 0.00132 + 79 4PZ 0.00402 -0.00444 0.00148 0.00128 -0.00105 + 80 5PX -0.00044 0.00273 -0.00268 0.00080 0.00056 + 81 5PY -0.00413 0.01089 -0.00098 -0.00068 0.00104 + 82 5PZ 0.00191 -0.01497 0.00180 0.00011 -0.00301 + 11 12 13 14 15 + 11 7PX 0.00021 + 12 7PY 0.00010 0.00027 + 13 7PZ 0.00000 0.00000 0.00105 + 14 8D 0 0.00008 -0.00010 0.00000 0.00129 + 15 8D+1 0.00000 0.00000 0.00037 0.00000 0.00059 + 16 8D-1 0.00000 0.00000 0.00128 0.00000 0.00068 + 17 8D+2 -0.00016 -0.00059 0.00000 0.00103 0.00000 + 18 8D-2 0.00037 0.00034 0.00000 0.00059 0.00000 + 19 9D 0 0.00004 -0.00001 0.00000 -0.00136 0.00000 + 20 9D+1 0.00000 0.00000 0.00017 0.00000 -0.00066 + 21 9D-1 0.00000 0.00000 -0.00025 0.00000 0.00037 + 22 9D+2 0.00007 0.00037 0.00000 -0.00054 0.00000 + 23 9D-2 -0.00009 -0.00015 0.00000 -0.00004 0.00000 + 24 2 O 1S 0.00033 -0.00344 0.00000 0.00244 0.00000 + 25 2S 0.00005 0.00528 0.00000 -0.00497 0.00000 + 26 3S 0.00166 0.00698 0.00000 -0.00467 0.00000 + 27 4S 0.00103 0.00229 0.00000 0.00210 0.00000 + 28 5PX -0.00613 -0.00475 0.00000 -0.00272 0.00000 + 29 5PY 0.00161 0.00164 0.00000 -0.01261 0.00000 + 30 5PZ 0.00000 0.00000 -0.01973 0.00000 -0.00328 + 31 6PX -0.00309 -0.00301 0.00000 -0.00163 0.00000 + 32 6PY 0.00054 0.00095 0.00000 -0.00907 0.00000 + 33 6PZ 0.00000 0.00000 -0.01490 0.00000 -0.00270 + 34 7PX -0.00059 -0.00040 0.00000 -0.00033 0.00000 + 35 7PY 0.00019 0.00037 0.00000 -0.00053 0.00000 + 36 7PZ 0.00000 0.00000 -0.00306 0.00000 -0.00122 + 37 8D 0 0.00009 0.00003 0.00000 0.00029 0.00000 + 38 8D+1 0.00000 0.00000 -0.00034 0.00000 -0.00006 + 39 8D-1 0.00000 0.00000 -0.00016 0.00000 0.00013 + 40 8D+2 -0.00031 -0.00023 0.00000 0.00035 0.00000 + 41 8D-2 0.00006 0.00006 0.00000 -0.00009 0.00000 + 42 9D 0 -0.00016 0.00004 0.00000 0.00022 0.00000 + 43 9D+1 0.00000 0.00000 -0.00041 0.00000 0.00004 + 44 9D-1 0.00000 0.00000 -0.00044 0.00000 0.00024 + 45 9D+2 0.00009 -0.00008 0.00000 0.00043 0.00000 + 46 9D-2 -0.00022 -0.00004 0.00000 -0.00013 0.00000 + 47 3 H 1S -0.00025 -0.00408 0.00000 -0.00569 0.00000 + 48 2S -0.00141 -0.00335 0.00000 -0.00474 0.00000 + 49 3S 0.00005 -0.00005 0.00000 -0.00012 0.00000 + 50 4PX 0.00013 -0.00022 0.00000 -0.00023 0.00000 + 51 4PY 0.00001 0.00004 0.00000 0.00041 0.00000 + 52 4PZ 0.00000 0.00000 0.00012 0.00000 0.00031 + 53 5PX -0.00018 -0.00054 0.00000 -0.00081 0.00000 + 54 5PY 0.00007 0.00014 0.00000 0.00012 0.00000 + 55 5PZ 0.00000 0.00000 -0.00001 0.00000 -0.00030 + 56 4 H 1S -0.00545 -0.00245 0.00000 -0.00107 0.00000 + 57 2S -0.00123 -0.00179 0.00000 -0.00253 0.00000 + 58 3S 0.00009 0.00017 0.00000 -0.00021 0.00000 + 59 4PX 0.00063 0.00010 0.00000 0.00014 0.00000 + 60 4PY -0.00025 -0.00004 0.00000 -0.00054 0.00000 + 61 4PZ 0.00000 0.00000 -0.00083 0.00000 -0.00019 + 62 5PX -0.00012 -0.00001 0.00000 0.00047 0.00000 + 63 5PY -0.00016 -0.00024 0.00000 -0.00072 0.00000 + 64 5PZ 0.00000 0.00000 -0.00042 0.00000 -0.00010 + 65 5 H 1S 0.00225 0.00030 0.00444 0.00661 0.00807 + 66 2S 0.00093 0.00061 0.00250 0.00512 0.00592 + 67 3S -0.00005 -0.00005 -0.00024 0.00028 0.00015 + 68 4PX -0.00005 0.00009 -0.00009 0.00005 -0.00028 + 69 4PY -0.00010 -0.00009 -0.00013 0.00008 -0.00028 + 70 4PZ -0.00020 0.00000 -0.00007 -0.00041 -0.00024 + 71 5PX -0.00009 -0.00011 0.00000 -0.00052 -0.00014 + 72 5PY 0.00006 0.00013 0.00051 -0.00047 -0.00047 + 73 5PZ -0.00018 -0.00009 0.00000 -0.00042 -0.00076 + 74 6 H 1S 0.00225 0.00030 -0.00444 0.00661 -0.00807 + 75 2S 0.00093 0.00061 -0.00250 0.00512 -0.00592 + 76 3S -0.00005 -0.00005 0.00024 0.00028 -0.00015 + 77 4PX -0.00005 0.00009 0.00009 0.00005 0.00028 + 78 4PY -0.00010 -0.00009 0.00013 0.00008 0.00028 + 79 4PZ 0.00020 0.00000 -0.00007 0.00041 -0.00024 + 80 5PX -0.00009 -0.00011 0.00000 -0.00052 0.00014 + 81 5PY 0.00006 0.00013 -0.00051 -0.00047 0.00047 + 82 5PZ 0.00018 0.00009 0.00000 0.00042 -0.00076 + 16 17 18 19 20 + 16 8D-1 0.00168 + 17 8D+2 0.00000 0.00254 + 18 8D-2 0.00000 -0.00030 0.00110 + 19 9D 0 0.00000 0.00006 -0.00051 0.00295 + 20 9D+1 -0.00015 0.00000 0.00000 0.00000 0.00114 + 21 9D-1 -0.00008 0.00000 0.00000 0.00000 -0.00076 + 22 9D+2 0.00000 -0.00177 0.00006 -0.00066 0.00000 + 23 9D-2 0.00000 0.00007 -0.00030 -0.00023 0.00000 + 24 2 O 1S 0.00000 0.00396 -0.00066 -0.00381 0.00000 + 25 2S 0.00000 -0.00834 0.00157 0.00633 0.00000 + 26 3S 0.00000 -0.00966 0.00552 0.00896 0.00000 + 27 4S 0.00000 -0.00228 0.00452 -0.00213 0.00000 + 28 5PX 0.00000 0.00209 -0.01479 -0.00868 0.00000 + 29 5PY 0.00000 -0.02027 -0.00249 0.00360 0.00000 + 30 5PZ -0.02236 0.00000 0.00000 0.00000 -0.00879 + 31 6PX 0.00000 0.00058 -0.00800 -0.00525 0.00000 + 32 6PY 0.00000 -0.01348 -0.00315 0.00243 0.00000 + 33 6PZ -0.01699 0.00000 0.00000 0.00000 -0.00631 + 34 7PX 0.00000 0.00045 -0.00131 -0.00017 0.00000 + 35 7PY 0.00000 -0.00206 0.00034 -0.00077 0.00000 + 36 7PZ -0.00381 0.00000 0.00000 0.00000 -0.00026 + 37 8D 0 0.00000 0.00028 0.00034 0.00002 0.00000 + 38 8D+1 -0.00038 0.00000 0.00000 0.00000 -0.00015 + 39 8D-1 -0.00010 0.00000 0.00000 0.00000 -0.00031 + 40 8D+2 0.00000 0.00082 -0.00045 -0.00041 0.00000 + 41 8D-2 0.00000 -0.00053 0.00008 -0.00035 0.00000 + 42 9D 0 0.00000 0.00026 -0.00005 -0.00024 0.00000 + 43 9D+1 -0.00041 0.00000 0.00000 0.00000 -0.00035 + 44 9D-1 -0.00034 0.00000 0.00000 0.00000 -0.00069 + 45 9D+2 0.00000 0.00039 0.00044 -0.00014 0.00000 + 46 9D-2 0.00000 -0.00067 -0.00052 -0.00111 0.00000 + 47 3 H 1S 0.00000 0.01075 -0.00809 0.01707 0.00000 + 48 2S 0.00000 0.00957 -0.00748 0.01444 0.00000 + 49 3S 0.00000 -0.00004 -0.00010 0.00011 0.00000 + 50 4PX 0.00000 0.00058 -0.00034 0.00080 0.00000 + 51 4PY 0.00000 0.00011 0.00027 -0.00057 0.00000 + 52 4PZ 0.00028 0.00000 0.00000 0.00000 -0.00040 + 53 5PX 0.00000 0.00157 -0.00126 0.00240 0.00000 + 54 5PY 0.00000 -0.00100 0.00033 -0.00117 0.00000 + 55 5PZ -0.00015 0.00000 0.00000 0.00000 0.00045 + 56 4 H 1S 0.00000 0.00469 -0.01118 -0.00432 0.00000 + 57 2S 0.00000 0.00189 -0.00478 0.00271 0.00000 + 58 3S 0.00000 -0.00079 0.00018 -0.00020 0.00000 + 59 4PX 0.00000 -0.00034 0.00116 0.00048 0.00000 + 60 4PY 0.00000 -0.00054 -0.00067 -0.00008 0.00000 + 61 4PZ -0.00097 0.00000 0.00000 0.00000 -0.00029 + 62 5PX 0.00000 0.00028 0.00014 -0.00066 0.00000 + 63 5PY 0.00000 0.00024 -0.00076 0.00118 0.00000 + 64 5PZ -0.00049 0.00000 0.00000 0.00000 -0.00014 + 65 5 H 1S 0.00864 0.00182 0.00428 -0.00992 -0.00940 + 66 2S 0.00555 -0.00011 0.00352 -0.00905 -0.00743 + 67 3S -0.00018 0.00037 0.00003 -0.00021 -0.00040 + 68 4PX -0.00023 -0.00027 0.00014 -0.00026 0.00037 + 69 4PY -0.00028 0.00039 -0.00010 0.00016 0.00034 + 70 4PZ -0.00019 -0.00012 -0.00024 0.00066 0.00032 + 71 5PX -0.00007 0.00047 -0.00034 0.00153 0.00021 + 72 5PY 0.00030 -0.00033 0.00008 0.00093 0.00109 + 73 5PZ -0.00037 0.00014 -0.00041 0.00077 0.00119 + 74 6 H 1S -0.00864 0.00182 0.00428 -0.00992 0.00940 + 75 2S -0.00555 -0.00011 0.00352 -0.00905 0.00743 + 76 3S 0.00018 0.00037 0.00003 -0.00021 0.00040 + 77 4PX 0.00023 -0.00027 0.00014 -0.00026 -0.00037 + 78 4PY 0.00028 0.00039 -0.00010 0.00016 -0.00034 + 79 4PZ -0.00019 0.00012 0.00024 -0.00066 0.00032 + 80 5PX 0.00007 0.00047 -0.00034 0.00153 -0.00021 + 81 5PY -0.00030 -0.00033 0.00008 0.00093 -0.00109 + 82 5PZ -0.00037 -0.00014 0.00041 -0.00077 0.00119 + 21 22 23 24 25 + 21 9D-1 0.00052 + 22 9D+2 0.00000 0.00158 + 23 9D-2 0.00000 0.00007 0.00017 + 24 2 O 1S 0.00000 -0.00491 0.00151 1.04314 + 25 2S 0.00000 0.00697 -0.00353 -0.08571 0.21673 + 26 3S 0.00000 0.00655 -0.00533 -0.12547 0.24484 + 27 4S 0.00000 0.00137 -0.00178 -0.02629 0.04633 + 28 5PX 0.00000 0.00469 0.00598 0.01788 -0.03904 + 29 5PY 0.00000 0.01402 0.00222 0.01252 -0.03066 + 30 5PZ 0.00832 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00260 0.00373 0.02217 -0.05129 + 32 6PY 0.00000 0.01018 0.00179 -0.00329 -0.00508 + 33 6PZ 0.00607 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00002 0.00040 0.00006 -0.00079 + 35 7PY 0.00000 0.00155 0.00009 -0.00079 -0.00010 + 36 7PZ 0.00058 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00036 -0.00012 0.00078 -0.00148 + 38 8D+1 0.00014 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00022 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00040 0.00012 0.00033 -0.00034 + 41 8D-2 0.00000 0.00043 0.00007 0.00085 -0.00201 + 42 9D 0 0.00000 -0.00010 -0.00006 -0.00162 0.00461 + 43 9D+1 0.00028 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00050 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00064 -0.00007 0.00497 -0.00889 + 46 9D-2 0.00000 0.00099 0.00032 -0.00048 0.00060 + 47 3 H 1S 0.00000 -0.00815 0.00099 0.00593 -0.01574 + 48 2S 0.00000 -0.00803 0.00060 0.00284 -0.00411 + 49 3S 0.00000 0.00009 0.00006 0.00074 -0.00106 + 50 4PX 0.00000 -0.00028 0.00007 0.00004 -0.00060 + 51 4PY 0.00000 -0.00005 -0.00003 0.00062 -0.00089 + 52 4PZ 0.00024 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 -0.00117 0.00010 -0.00068 0.00157 + 54 5PY 0.00000 0.00080 0.00012 0.00253 -0.00495 + 55 5PZ -0.00029 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00207 0.00287 -0.02984 0.06183 + 57 2S 0.00000 -0.00062 0.00144 0.00862 -0.01598 + 58 3S 0.00000 0.00055 0.00000 -0.00048 0.00034 + 59 4PX 0.00000 -0.00045 -0.00020 0.00737 -0.01446 + 60 4PY 0.00000 0.00064 0.00021 -0.00175 0.00331 + 61 4PZ 0.00030 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 -0.00020 -0.00001 -0.00002 -0.00157 + 63 5PY 0.00000 -0.00029 0.00013 0.00056 -0.00125 + 64 5PZ 0.00015 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00543 0.00250 0.00019 0.00176 -0.00601 + 66 2S 0.00443 0.00210 0.00005 0.00402 -0.00811 + 67 3S 0.00029 -0.00022 -0.00001 0.00004 -0.00012 + 68 4PX -0.00023 0.00009 -0.00004 0.00014 -0.00004 + 69 4PY -0.00020 -0.00039 -0.00001 0.00081 -0.00112 + 70 4PZ -0.00020 -0.00028 -0.00005 0.00020 0.00003 + 71 5PX -0.00014 -0.00074 -0.00011 -0.00051 0.00118 + 72 5PY -0.00077 -0.00011 -0.00016 -0.00079 0.00254 + 73 5PZ -0.00076 -0.00030 0.00001 -0.00007 0.00040 + 74 6 H 1S -0.00543 0.00250 0.00019 0.00176 -0.00601 + 75 2S -0.00443 0.00210 0.00005 0.00402 -0.00811 + 76 3S -0.00029 -0.00022 -0.00001 0.00004 -0.00012 + 77 4PX 0.00023 0.00009 -0.00004 0.00014 -0.00004 + 78 4PY 0.00020 -0.00039 -0.00001 0.00081 -0.00112 + 79 4PZ -0.00020 0.00028 0.00005 -0.00020 -0.00003 + 80 5PX 0.00014 -0.00074 -0.00011 -0.00051 0.00118 + 81 5PY 0.00077 -0.00011 -0.00016 -0.00079 0.00254 + 82 5PZ -0.00076 0.00030 -0.00001 0.00007 -0.00040 + 26 27 28 29 30 + 26 3S 0.29574 + 27 4S 0.06485 0.02794 + 28 5PX -0.11615 -0.05635 0.29031 + 29 5PY -0.04005 -0.02697 0.03113 0.26260 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.40064 + 31 6PX -0.09576 -0.03692 0.15811 0.03947 0.00000 + 32 6PY -0.01641 -0.02056 0.04661 0.17306 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.30092 + 34 7PX -0.00657 -0.00444 0.02221 -0.00148 0.00000 + 35 7PY -0.00004 0.00100 0.00032 0.01928 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.05647 + 37 8D 0 -0.00012 0.00109 -0.00598 -0.00375 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00681 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00438 + 40 8D+2 -0.00279 -0.00098 0.00925 -0.00901 0.00000 + 41 8D-2 -0.00238 -0.00015 0.00097 0.00598 0.00000 + 42 9D 0 0.00430 0.00129 0.00252 -0.00705 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00916 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01140 + 45 9D+2 -0.00785 0.00028 -0.00747 -0.00261 0.00000 + 46 9D-2 -0.00323 -0.00147 0.01568 0.00677 0.00000 + 47 3 H 1S -0.02329 -0.04601 0.02406 -0.01087 0.00000 + 48 2S -0.01306 -0.03559 0.03075 -0.03339 0.00000 + 49 3S -0.00135 -0.00093 0.00093 0.00281 0.00000 + 50 4PX -0.00068 -0.00248 0.00045 0.00084 0.00000 + 51 4PY -0.00066 0.00130 -0.00124 -0.00347 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 + 53 5PX 0.00018 -0.00582 0.00569 -0.00511 0.00000 + 54 5PY -0.00577 0.00064 0.00180 0.00923 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00215 + 56 4 H 1S 0.01298 -0.02250 0.21188 -0.06128 0.00000 + 57 2S -0.03274 -0.02291 0.06011 0.01616 0.00000 + 58 3S 0.00073 0.00062 -0.00124 0.00705 0.00000 + 59 4PX -0.00985 0.00059 -0.02299 0.00977 0.00000 + 60 4PY 0.00049 -0.00184 0.01225 0.00583 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 + 62 5PX -0.00207 0.00106 0.00131 -0.00593 0.00000 + 63 5PY -0.00276 -0.00369 0.00525 0.00350 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00829 + 65 5 H 1S -0.00167 0.01381 -0.01257 -0.02086 -0.03277 + 66 2S -0.00685 0.01458 -0.00478 -0.01775 -0.00772 + 67 3S -0.00029 0.00037 0.00055 -0.00465 0.00628 + 68 4PX 0.00007 0.00096 -0.00065 0.00010 -0.00030 + 69 4PY -0.00135 -0.00031 0.00023 -0.00397 0.00072 + 70 4PZ -0.00013 -0.00056 0.00001 0.00018 -0.00040 + 71 5PX 0.00211 -0.00142 -0.00380 -0.00256 -0.00102 + 72 5PY 0.00434 0.00046 -0.00651 0.00261 -0.01466 + 73 5PZ -0.00022 -0.00148 0.00214 -0.00019 -0.00601 + 74 6 H 1S -0.00167 0.01381 -0.01257 -0.02086 0.03277 + 75 2S -0.00685 0.01458 -0.00478 -0.01775 0.00772 + 76 3S -0.00029 0.00037 0.00055 -0.00465 -0.00628 + 77 4PX 0.00007 0.00096 -0.00065 0.00010 0.00030 + 78 4PY -0.00135 -0.00031 0.00023 -0.00397 -0.00072 + 79 4PZ 0.00013 0.00056 -0.00001 -0.00018 -0.00040 + 80 5PX 0.00211 -0.00142 -0.00380 -0.00256 0.00102 + 81 5PY 0.00434 0.00046 -0.00651 0.00261 0.01466 + 82 5PZ 0.00022 0.00148 -0.00214 0.00019 -0.00601 + 31 32 33 34 35 + 31 6PX 0.09179 + 32 6PY 0.03742 0.11847 + 33 6PZ 0.00000 0.00000 0.22612 + 34 7PX 0.01152 0.00119 0.00000 0.00192 + 35 7PY 0.00171 0.01240 0.00000 -0.00044 0.00203 + 36 7PZ 0.00000 0.00000 0.04272 0.00000 0.00000 + 37 8D 0 -0.00316 -0.00326 0.00000 -0.00043 -0.00023 + 38 8D+1 0.00000 0.00000 0.00512 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00323 0.00000 0.00000 + 40 8D+2 0.00420 -0.00507 0.00000 0.00089 -0.00073 + 41 8D-2 0.00124 0.00377 0.00000 -0.00010 0.00062 + 42 9D 0 0.00022 -0.00411 0.00000 0.00035 -0.00039 + 43 9D+1 0.00000 0.00000 0.00683 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00843 0.00000 0.00000 + 45 9D+2 -0.00281 -0.00351 0.00000 -0.00057 -0.00012 + 46 9D-2 0.00860 0.00602 0.00000 0.00097 0.00079 + 47 3 H 1S 0.01127 0.00111 0.00000 0.00430 -0.01132 + 48 2S 0.01243 -0.01490 0.00000 0.00563 -0.01094 + 49 3S 0.00078 0.00200 0.00000 0.00000 0.00009 + 50 4PX 0.00017 0.00117 0.00000 0.00002 -0.00051 + 51 4PY -0.00072 -0.00264 0.00000 -0.00014 0.00000 + 52 4PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 + 53 5PX 0.00205 -0.00176 0.00000 0.00092 -0.00181 + 54 5PY 0.00240 0.00546 0.00000 -0.00022 0.00125 + 55 5PZ 0.00000 0.00000 -0.00149 0.00000 0.00000 + 56 4 H 1S 0.09711 -0.01285 0.00000 0.01838 -0.00590 + 57 2S 0.03399 0.01672 0.00000 0.00511 -0.00165 + 58 3S -0.00013 0.00442 0.00000 -0.00025 0.00075 + 59 4PX -0.00929 0.00278 0.00000 -0.00207 0.00073 + 60 4PY 0.00635 0.00534 0.00000 0.00094 0.00038 + 61 4PZ 0.00000 0.00000 0.01244 0.00000 0.00000 + 62 5PX 0.00055 -0.00418 0.00000 0.00015 -0.00017 + 63 5PY 0.00305 0.00296 0.00000 0.00061 -0.00040 + 64 5PZ 0.00000 0.00000 0.00624 0.00000 0.00000 + 65 5 H 1S -0.00770 -0.01313 -0.02778 -0.00410 0.00153 + 66 2S -0.00238 -0.01329 -0.00817 -0.00232 0.00229 + 67 3S -0.00003 -0.00304 0.00463 0.00009 -0.00030 + 68 4PX -0.00024 -0.00029 -0.00011 -0.00003 0.00023 + 69 4PY -0.00001 -0.00276 0.00065 0.00016 -0.00040 + 70 4PZ 0.00009 -0.00019 -0.00020 0.00027 -0.00014 + 71 5PX -0.00238 -0.00186 -0.00071 0.00009 -0.00079 + 72 5PY -0.00352 0.00121 -0.01077 -0.00035 0.00002 + 73 5PZ 0.00104 0.00008 -0.00419 0.00041 -0.00034 + 74 6 H 1S -0.00770 -0.01313 0.02778 -0.00410 0.00153 + 75 2S -0.00238 -0.01329 0.00817 -0.00232 0.00229 + 76 3S -0.00003 -0.00304 -0.00463 0.00009 -0.00030 + 77 4PX -0.00024 -0.00029 0.00011 -0.00003 0.00023 + 78 4PY -0.00001 -0.00276 -0.00065 0.00016 -0.00040 + 79 4PZ -0.00009 0.00019 -0.00020 -0.00027 0.00014 + 80 5PX -0.00238 -0.00186 0.00071 0.00009 -0.00079 + 81 5PY -0.00352 0.00121 0.01077 -0.00035 0.00002 + 82 5PZ -0.00104 -0.00008 -0.00419 -0.00041 0.00034 + 36 37 38 39 40 + 36 7PZ 0.00897 + 37 8D 0 0.00000 0.00020 + 38 8D+1 0.00096 0.00000 0.00012 + 39 8D-1 0.00040 0.00000 0.00007 0.00010 + 40 8D+2 0.00000 -0.00006 0.00000 0.00000 0.00070 + 41 8D-2 0.00000 -0.00007 0.00000 0.00000 -0.00020 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00038 + 43 9D+1 0.00114 0.00000 0.00016 0.00013 0.00000 + 44 9D-1 0.00116 0.00000 0.00019 0.00022 0.00000 + 45 9D+2 0.00000 0.00034 0.00000 0.00000 -0.00011 + 46 9D-2 0.00000 -0.00042 0.00000 0.00000 0.00028 + 47 3 H 1S 0.00000 -0.00106 0.00000 0.00000 0.00067 + 48 2S 0.00000 -0.00065 0.00000 0.00000 0.00229 + 49 3S 0.00000 -0.00006 0.00000 0.00000 -0.00010 + 50 4PX 0.00000 -0.00010 0.00000 0.00000 -0.00011 + 51 4PY 0.00000 0.00010 0.00000 0.00000 0.00010 + 52 4PZ -0.00044 0.00000 0.00000 0.00009 0.00000 + 53 5PX 0.00000 -0.00018 0.00000 0.00000 0.00034 + 54 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00027 + 55 5PZ 0.00012 0.00000 -0.00004 -0.00012 0.00000 + 56 4 H 1S 0.00000 -0.00442 0.00000 0.00000 0.00993 + 57 2S 0.00000 -0.00143 0.00000 0.00000 0.00148 + 58 3S 0.00000 -0.00006 0.00000 0.00000 -0.00031 + 59 4PX 0.00000 0.00053 0.00000 0.00000 -0.00119 + 60 4PY 0.00000 -0.00037 0.00000 0.00000 0.00022 + 61 4PZ 0.00240 0.00000 0.00028 0.00017 0.00000 + 62 5PX 0.00000 0.00011 0.00000 0.00000 0.00032 + 63 5PY 0.00000 -0.00016 0.00000 0.00000 0.00007 + 64 5PZ 0.00121 0.00000 0.00014 0.00008 0.00000 + 65 5 H 1S -0.01507 0.00020 -0.00058 0.00193 -0.00069 + 66 2S -0.00893 0.00043 -0.00015 0.00163 0.00015 + 67 3S 0.00062 0.00005 0.00011 0.00013 0.00020 + 68 4PX 0.00034 0.00005 0.00000 -0.00009 0.00002 + 69 4PY 0.00047 0.00007 0.00001 -0.00007 0.00019 + 70 4PZ 0.00027 0.00005 -0.00001 -0.00007 0.00010 + 71 5PX 0.00005 0.00009 -0.00002 -0.00005 0.00002 + 72 5PY -0.00127 0.00008 -0.00025 -0.00033 -0.00029 + 73 5PZ 0.00024 -0.00003 -0.00010 -0.00030 0.00014 + 74 6 H 1S 0.01507 0.00020 0.00058 -0.00193 -0.00069 + 75 2S 0.00893 0.00043 0.00015 -0.00163 0.00015 + 76 3S -0.00062 0.00005 -0.00011 -0.00013 0.00020 + 77 4PX -0.00034 0.00005 0.00000 0.00009 0.00002 + 78 4PY -0.00047 0.00007 -0.00001 0.00007 0.00019 + 79 4PZ 0.00027 -0.00005 -0.00001 -0.00007 -0.00010 + 80 5PX -0.00005 0.00009 0.00002 0.00005 0.00002 + 81 5PY 0.00127 0.00008 0.00025 0.00033 -0.00029 + 82 5PZ 0.00024 0.00003 -0.00010 -0.00030 -0.00014 + 41 42 43 44 45 + 41 8D-2 0.00021 + 42 9D 0 -0.00015 0.00036 + 43 9D+1 0.00000 0.00000 0.00023 + 44 9D-1 0.00000 0.00000 0.00033 0.00052 + 45 9D+2 0.00002 -0.00013 0.00000 0.00000 0.00086 + 46 9D-2 0.00028 0.00009 0.00000 0.00000 -0.00061 + 47 3 H 1S -0.00331 -0.00233 0.00000 0.00000 -0.00330 + 48 2S -0.00338 -0.00039 0.00000 0.00000 -0.00198 + 49 3S 0.00004 -0.00014 0.00000 0.00000 -0.00011 + 50 4PX -0.00014 -0.00025 0.00000 0.00000 -0.00036 + 51 4PY 0.00001 0.00011 0.00000 0.00000 0.00018 + 52 4PZ 0.00000 0.00000 0.00006 0.00018 0.00000 + 53 5PX -0.00057 -0.00008 0.00000 0.00000 -0.00058 + 54 5PY 0.00043 -0.00018 0.00000 0.00000 0.00022 + 55 5PZ 0.00000 0.00000 -0.00011 -0.00025 0.00000 + 56 4 H 1S -0.00191 0.00572 0.00000 0.00000 -0.00897 + 57 2S -0.00030 -0.00041 0.00000 0.00000 -0.00186 + 58 3S 0.00022 -0.00015 0.00000 0.00000 -0.00001 + 59 4PX 0.00030 -0.00087 0.00000 0.00000 0.00131 + 60 4PY 0.00010 0.00010 0.00000 0.00000 -0.00058 + 61 4PZ 0.00000 0.00000 0.00037 0.00044 0.00000 + 62 5PX -0.00003 0.00025 0.00000 0.00000 0.00027 + 63 5PY -0.00012 -0.00013 0.00000 0.00000 -0.00020 + 64 5PZ 0.00000 0.00000 0.00018 0.00022 0.00000 + 65 5 H 1S 0.00091 -0.00050 0.00083 0.00371 -0.00154 + 66 2S 0.00098 0.00044 0.00101 0.00327 0.00031 + 67 3S -0.00009 0.00014 0.00018 0.00030 0.00005 + 68 4PX 0.00006 0.00009 -0.00006 -0.00018 0.00019 + 69 4PY -0.00012 0.00011 -0.00004 -0.00014 0.00017 + 70 4PZ -0.00008 0.00010 -0.00006 -0.00015 0.00027 + 71 5PX -0.00029 -0.00001 -0.00005 -0.00012 0.00014 + 72 5PY -0.00005 -0.00009 -0.00045 -0.00077 0.00014 + 73 5PZ -0.00013 0.00005 -0.00030 -0.00065 0.00002 + 74 6 H 1S 0.00091 -0.00050 -0.00083 -0.00371 -0.00154 + 75 2S 0.00098 0.00044 -0.00101 -0.00327 0.00031 + 76 3S -0.00009 0.00014 -0.00018 -0.00030 0.00005 + 77 4PX 0.00006 0.00009 0.00006 0.00018 0.00019 + 78 4PY -0.00012 0.00011 0.00004 0.00014 0.00017 + 79 4PZ 0.00008 -0.00010 -0.00006 -0.00015 -0.00027 + 80 5PX -0.00029 -0.00001 0.00005 0.00012 0.00014 + 81 5PY -0.00005 -0.00009 0.00045 0.00077 0.00014 + 82 5PZ 0.00013 -0.00005 -0.00030 -0.00065 -0.00002 + 46 47 48 49 50 + 46 9D-2 0.00128 + 47 3 H 1S -0.00477 0.19802 + 48 2S -0.00427 0.14886 0.12398 + 49 3S 0.00007 0.00261 0.00120 0.00010 + 50 4PX -0.00018 0.01268 0.00801 0.00026 0.00103 + 51 4PY 0.00001 -0.00461 -0.00338 -0.00009 -0.00029 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00059 0.02656 0.02119 0.00027 0.00158 + 54 5PY 0.00058 -0.01111 -0.00964 -0.00001 -0.00061 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.01066 0.02814 0.04206 -0.00034 0.00056 + 57 2S 0.00191 0.04769 0.03845 0.00080 0.00267 + 58 3S 0.00021 -0.00430 -0.00406 0.00002 -0.00021 + 59 4PX -0.00126 -0.00151 -0.00383 0.00010 0.00002 + 60 4PY 0.00081 0.00039 0.00076 0.00006 -0.00002 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00005 -0.00576 -0.00318 -0.00016 -0.00049 + 63 5PY -0.00009 0.01040 0.00879 0.00012 0.00050 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262 + 66 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147 + 67 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006 + 68 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045 + 69 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009 + 70 4PZ -0.00027 -0.00045 0.00206 -0.00014 -0.00040 + 71 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028 + 72 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004 + 73 5PZ -0.00018 0.00397 0.00468 -0.00004 0.00000 + 74 6 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262 + 75 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147 + 76 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006 + 77 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045 + 78 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009 + 79 4PZ 0.00027 0.00045 -0.00206 0.00014 0.00040 + 80 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028 + 81 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004 + 82 5PZ 0.00018 -0.00397 -0.00468 0.00004 0.00000 + 51 52 53 54 55 + 51 4PY 0.00018 + 52 4PZ 0.00000 0.00017 + 53 5PX -0.00061 0.00000 0.00375 + 54 5PY 0.00018 0.00000 -0.00170 0.00104 + 55 5PZ 0.00000 -0.00017 0.00000 0.00000 0.00018 + 56 4 H 1S -0.00067 0.00000 0.00828 -0.00379 0.00000 + 57 2S -0.00142 0.00000 0.00671 -0.00167 0.00000 + 58 3S 0.00000 0.00000 -0.00068 0.00045 0.00000 + 59 4PX 0.00005 0.00000 -0.00086 0.00058 0.00000 + 60 4PY -0.00015 0.00000 0.00020 0.00013 0.00000 + 61 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 62 5PX 0.00023 0.00000 -0.00067 0.00017 0.00000 + 63 5PY -0.00033 0.00000 0.00146 -0.00049 0.00000 + 64 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003 + 65 5 H 1S 0.00155 0.00432 -0.00457 0.00196 -0.00414 + 66 2S 0.00190 0.00324 -0.00759 0.00314 -0.00320 + 67 3S 0.00008 0.00011 0.00000 -0.00010 -0.00014 + 68 4PX 0.00011 -0.00016 -0.00066 0.00026 0.00016 + 69 4PY 0.00003 -0.00015 0.00021 -0.00018 0.00015 + 70 4PZ -0.00005 -0.00013 0.00010 -0.00009 0.00014 + 71 5PX -0.00023 -0.00008 0.00133 -0.00072 0.00009 + 72 5PY -0.00012 -0.00032 0.00025 -0.00017 0.00041 + 73 5PZ -0.00014 -0.00045 0.00067 -0.00031 0.00048 + 74 6 H 1S 0.00155 -0.00432 -0.00457 0.00196 0.00414 + 75 2S 0.00190 -0.00324 -0.00759 0.00314 0.00320 + 76 3S 0.00008 -0.00011 0.00000 -0.00010 0.00014 + 77 4PX 0.00011 0.00016 -0.00066 0.00026 -0.00016 + 78 4PY 0.00003 0.00015 0.00021 -0.00018 -0.00015 + 79 4PZ 0.00005 -0.00013 -0.00010 0.00009 0.00014 + 80 5PX -0.00023 0.00008 0.00133 -0.00072 -0.00009 + 81 5PY -0.00012 0.00032 0.00025 -0.00017 -0.00041 + 82 5PZ 0.00014 -0.00045 -0.00067 0.00031 0.00048 + 56 57 58 59 60 + 56 4 H 1S 0.21465 + 57 2S 0.04067 0.02276 + 58 3S -0.00311 -0.00086 0.00028 + 59 4PX -0.02714 -0.00375 0.00037 0.00367 + 60 4PY 0.00961 0.00256 0.00009 -0.00118 0.00074 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00179 -0.00119 -0.00007 -0.00023 -0.00009 + 63 5PY 0.00347 0.00365 -0.00015 -0.00025 0.00029 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180 + 66 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109 + 67 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007 + 68 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001 + 69 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008 + 70 4PZ 0.00010 0.00038 -0.00002 0.00003 0.00007 + 71 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014 + 72 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013 + 73 5PZ 0.00228 0.00156 -0.00011 -0.00022 0.00014 + 74 6 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180 + 75 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109 + 76 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007 + 77 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001 + 78 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008 + 79 4PZ -0.00010 -0.00038 0.00002 -0.00003 -0.00007 + 80 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014 + 81 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013 + 82 5PZ -0.00228 -0.00156 0.00011 0.00022 -0.00014 + 61 62 63 64 65 + 61 4PZ 0.00069 + 62 5PX 0.00000 0.00040 + 63 5PY 0.00000 -0.00031 0.00081 + 64 5PZ 0.00034 0.00000 0.00000 0.00017 + 65 5 H 1S -0.00208 -0.00023 -0.00514 -0.00108 0.19696 + 66 2S -0.00086 0.00149 -0.00470 -0.00046 0.12854 + 67 3S 0.00024 0.00014 -0.00010 0.00012 0.00292 + 68 4PX 0.00001 0.00020 -0.00018 0.00001 -0.00559 + 69 4PY 0.00005 0.00013 0.00010 0.00003 -0.00598 + 70 4PZ 0.00001 0.00014 0.00031 0.00000 -0.01073 + 71 5PX -0.00003 -0.00016 0.00065 -0.00001 -0.00880 + 72 5PY -0.00055 -0.00014 0.00023 -0.00027 -0.01138 + 73 5PZ -0.00017 -0.00003 0.00045 -0.00008 -0.01621 + 74 6 H 1S 0.00208 -0.00023 -0.00514 0.00108 -0.02377 + 75 2S 0.00086 0.00149 -0.00470 0.00046 -0.03445 + 76 3S -0.00024 0.00014 -0.00010 -0.00012 -0.00157 + 77 4PX -0.00001 0.00020 -0.00018 -0.00001 0.00217 + 78 4PY -0.00005 0.00013 0.00010 -0.00003 0.00169 + 79 4PZ 0.00001 -0.00014 -0.00031 0.00000 0.00414 + 80 5PX 0.00003 -0.00016 0.00065 0.00001 -0.00489 + 81 5PY 0.00055 -0.00014 0.00023 0.00027 0.00257 + 82 5PZ -0.00017 0.00003 -0.00045 -0.00008 -0.00525 + 66 67 68 69 70 + 66 2S 0.09552 + 67 3S 0.00263 0.00026 + 68 4PX -0.00264 -0.00009 0.00035 + 69 4PY -0.00383 -0.00002 0.00019 0.00028 + 70 4PZ -0.00598 -0.00011 0.00034 0.00033 0.00079 + 71 5PX -0.00674 -0.00010 0.00001 0.00031 0.00060 + 72 5PY -0.00873 -0.00054 0.00037 0.00032 0.00063 + 73 5PZ -0.01177 -0.00040 0.00044 0.00055 0.00080 + 74 6 H 1S -0.03445 -0.00157 0.00217 0.00169 -0.00414 + 75 2S -0.02622 -0.00127 0.00322 0.00186 -0.00099 + 76 3S -0.00127 -0.00008 0.00012 0.00015 0.00007 + 77 4PX 0.00322 0.00012 0.00006 -0.00008 0.00010 + 78 4PY 0.00186 0.00015 -0.00008 0.00001 0.00010 + 79 4PZ 0.00099 -0.00007 -0.00010 -0.00010 -0.00058 + 80 5PX -0.00371 0.00004 -0.00014 0.00017 0.00047 + 81 5PY 0.00298 0.00034 -0.00025 -0.00020 0.00010 + 82 5PZ -0.00485 -0.00036 0.00038 0.00022 -0.00009 + 71 72 73 74 75 + 71 5PX 0.00100 + 72 5PY 0.00068 0.00160 + 73 5PZ 0.00076 0.00132 0.00166 + 74 6 H 1S -0.00489 0.00257 0.00525 0.19696 + 75 2S -0.00371 0.00298 0.00485 0.12854 0.09552 + 76 3S 0.00004 0.00034 0.00036 0.00292 0.00263 + 77 4PX -0.00014 -0.00025 -0.00038 -0.00559 -0.00264 + 78 4PY 0.00017 -0.00020 -0.00022 -0.00598 -0.00383 + 79 4PZ -0.00047 -0.00010 -0.00009 0.01073 0.00598 + 80 5PX 0.00092 0.00030 0.00030 -0.00880 -0.00674 + 81 5PY 0.00030 -0.00071 -0.00082 -0.01138 -0.00873 + 82 5PZ -0.00030 0.00082 0.00086 0.01621 0.01177 + 76 77 78 79 80 + 76 3S 0.00026 + 77 4PX -0.00009 0.00035 + 78 4PY -0.00002 0.00019 0.00028 + 79 4PZ 0.00011 -0.00034 -0.00033 0.00079 + 80 5PX -0.00010 0.00001 0.00031 -0.00060 0.00100 + 81 5PY -0.00054 0.00037 0.00032 -0.00063 0.00068 + 82 5PZ 0.00040 -0.00044 -0.00055 0.00080 -0.00076 + 81 82 + 81 5PY 0.00160 + 82 5PZ -0.00132 0.00166 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05832 + 2 2S -0.02069 0.29301 + 3 3S -0.01526 0.06293 0.03776 + 4 4S -0.00121 0.00193 0.00152 0.00304 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.39528 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04699 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00044 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00006 0.00152 0.00031 0.00000 + 25 2S -0.00001 0.00029 -0.01432 -0.00248 0.00000 + 26 3S -0.00035 0.00180 -0.02655 -0.00699 0.00000 + 27 4S 0.00079 -0.00914 -0.00779 -0.00809 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00029 + 29 5PY -0.00028 0.01584 0.00728 -0.00005 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 32 6PY -0.00562 0.04819 0.01553 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00161 + 35 7PY -0.00035 0.00242 0.00208 -0.00089 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.00001 0.00024 -0.00001 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00003 0.00089 0.00019 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00062 + 42 9D 0 -0.00034 0.00179 0.00054 0.00001 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 -0.00100 0.00430 -0.00025 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00513 + 47 3 H 1S -0.00369 0.05142 0.01495 0.01053 0.12913 + 48 2S -0.00030 0.02059 -0.00122 0.01848 0.05929 + 49 3S -0.00008 0.00190 0.00115 0.00029 0.00008 + 50 4PX -0.00091 0.00755 0.00115 0.00009 0.00579 + 51 4PY -0.00006 0.00051 0.00005 0.00001 0.00163 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00034 0.00818 0.00048 0.00107 -0.00163 + 54 5PY 0.00005 0.00034 -0.00035 0.00012 0.00181 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00001 -0.00102 -0.01061 0.00153 -0.00082 + 57 2S -0.00052 0.00561 0.00075 0.00508 -0.00584 + 58 3S -0.00005 0.00028 0.00051 -0.00057 0.00016 + 59 4PX 0.00000 -0.00009 -0.00065 0.00000 0.00000 + 60 4PY 0.00000 0.00006 -0.00028 0.00001 -0.00004 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX -0.00023 0.00203 0.00076 0.00010 0.00030 + 63 5PY -0.00009 0.00069 -0.00006 0.00060 -0.00320 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00360 0.04930 0.01993 -0.00294 0.02745 + 66 2S 0.00007 0.01538 0.00948 -0.00742 0.01384 + 67 3S 0.00016 -0.00073 -0.00062 -0.00005 0.00002 + 68 4PX -0.00019 0.00161 0.00023 0.00002 0.00054 + 69 4PY -0.00014 0.00107 0.00018 -0.00001 0.00052 + 70 4PZ -0.00064 0.00530 0.00088 -0.00002 0.00235 + 71 5PX -0.00008 0.00174 0.00056 -0.00020 -0.00629 + 72 5PY -0.00001 0.00109 0.00020 -0.00003 0.00053 + 73 5PZ 0.00006 0.00366 0.00130 -0.00022 0.00154 + 74 6 H 1S -0.00360 0.04930 0.01993 -0.00294 0.02745 + 75 2S 0.00007 0.01538 0.00948 -0.00742 0.01384 + 76 3S 0.00016 -0.00073 -0.00062 -0.00005 0.00002 + 77 4PX -0.00019 0.00161 0.00023 0.00002 0.00054 + 78 4PY -0.00014 0.00107 0.00018 -0.00001 0.00052 + 79 4PZ -0.00064 0.00530 0.00088 -0.00002 0.00235 + 80 5PX -0.00008 0.00174 0.00056 -0.00020 -0.00629 + 81 5PY -0.00001 0.00109 0.00020 -0.00003 0.00053 + 82 5PZ 0.00006 0.00366 0.00130 -0.00022 0.00154 + 6 7 8 9 10 + 6 5PY 0.28286 + 7 5PZ 0.00000 0.38420 + 8 6PX 0.00000 0.00000 0.02259 + 9 6PY 0.03817 0.00000 0.00000 0.03069 + 10 6PZ 0.00000 0.05020 0.00000 0.00000 0.03324 + 11 7PX 0.00000 0.00000 0.00076 0.00000 0.00000 + 12 7PY -0.00089 0.00000 0.00000 -0.00058 0.00000 + 13 7PZ 0.00000 0.00116 0.00000 0.00000 0.00376 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S -0.00070 0.00000 0.00000 0.00230 0.00000 + 25 2S 0.01145 0.00000 0.00000 -0.01531 0.00000 + 26 3S 0.02080 0.00000 0.00000 -0.02607 0.00000 + 27 4S -0.00066 0.00000 0.00000 -0.00152 0.00000 + 28 5PX 0.00000 0.00000 -0.00347 0.00000 0.00000 + 29 5PY 0.06138 0.00000 0.00000 0.00959 0.00000 + 30 5PZ 0.00000 -0.00007 0.00000 0.00000 -0.01028 + 31 6PX 0.00000 0.00000 -0.00855 0.00000 0.00000 + 32 6PY 0.07276 0.00000 0.00000 0.00957 0.00000 + 33 6PZ 0.00000 -0.00192 0.00000 0.00000 -0.03092 + 34 7PX 0.00000 0.00000 -0.00243 0.00000 0.00000 + 35 7PY -0.00054 0.00000 0.00000 -0.00170 0.00000 + 36 7PZ 0.00000 -0.00479 0.00000 0.00000 -0.01148 + 37 8D 0 0.00042 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00052 0.00000 0.00000 0.00004 + 40 8D+2 0.00170 0.00000 0.00000 -0.00001 0.00000 + 41 8D-2 0.00000 0.00000 0.00009 0.00000 0.00000 + 42 9D 0 0.00056 0.00000 0.00000 -0.00011 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00437 0.00000 0.00000 0.00019 + 45 9D+2 0.00073 0.00000 0.00000 0.00025 0.00000 + 46 9D-2 0.00000 0.00000 0.00065 0.00000 0.00000 + 47 3 H 1S 0.00938 0.00000 0.03988 0.00984 0.00000 + 48 2S 0.00387 0.00000 0.03327 0.00717 0.00000 + 49 3S -0.00001 0.00000 0.00009 0.00001 0.00000 + 50 4PX 0.00128 0.00000 -0.00002 0.00041 0.00000 + 51 4PY 0.00069 0.00000 0.00019 -0.00005 0.00000 + 52 4PZ 0.00000 0.00254 0.00000 0.00000 0.00083 + 53 5PX 0.00101 0.00000 -0.00325 0.00117 0.00000 + 54 5PY -0.00324 0.00000 0.00046 -0.00453 0.00000 + 55 5PZ 0.00000 -0.00355 0.00000 0.00000 -0.00172 + 56 4 H 1S -0.00296 0.00000 -0.00266 -0.01276 0.00000 + 57 2S 0.00043 0.00000 -0.00600 -0.00275 0.00000 + 58 3S 0.00042 0.00000 0.00014 0.00064 0.00000 + 59 4PX -0.00025 0.00000 0.00001 -0.00083 0.00000 + 60 4PY 0.00062 0.00000 -0.00017 0.00017 0.00000 + 61 4PZ 0.00000 -0.00002 0.00000 0.00000 -0.00038 + 62 5PX 0.00072 0.00000 0.00036 -0.00014 0.00000 + 63 5PY 0.00065 0.00000 -0.00180 -0.00014 0.00000 + 64 5PZ 0.00000 -0.00012 0.00000 0.00000 -0.00079 + 65 5 H 1S 0.01611 0.09065 0.01076 0.00551 0.03565 + 66 2S 0.00418 0.03668 0.00843 0.00036 0.02373 + 67 3S 0.00008 0.00020 0.00004 0.00008 0.00005 + 68 4PX 0.00043 0.00234 0.00022 0.00012 0.00028 + 69 4PY 0.00042 0.00199 0.00006 0.00014 0.00026 + 70 4PZ 0.00158 0.00175 0.00033 0.00025 -0.00017 + 71 5PX 0.00005 0.00059 -0.00342 -0.00013 0.00018 + 72 5PY -0.00216 0.00206 0.00015 -0.00089 0.00030 + 73 5PZ 0.00036 -0.00323 0.00059 0.00003 -0.00256 + 74 6 H 1S 0.01611 0.09065 0.01076 0.00551 0.03565 + 75 2S 0.00418 0.03668 0.00843 0.00036 0.02373 + 76 3S 0.00008 0.00020 0.00004 0.00008 0.00005 + 77 4PX 0.00043 0.00234 0.00022 0.00012 0.00028 + 78 4PY 0.00042 0.00199 0.00006 0.00014 0.00026 + 79 4PZ 0.00158 0.00175 0.00033 0.00025 -0.00017 + 80 5PX 0.00005 0.00059 -0.00342 -0.00013 0.00018 + 81 5PY -0.00216 0.00206 0.00015 -0.00089 0.00030 + 82 5PZ 0.00036 -0.00323 0.00059 0.00003 -0.00256 + 11 12 13 14 15 + 11 7PX 0.00042 + 12 7PY 0.00000 0.00053 + 13 7PZ 0.00000 0.00000 0.00209 + 14 8D 0 0.00000 0.00000 0.00000 0.00258 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00119 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00137 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00067 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00024 0.00000 -0.00013 0.00000 + 25 2S 0.00000 -0.00205 0.00000 0.00143 0.00000 + 26 3S 0.00000 -0.00532 0.00000 0.00124 0.00000 + 27 4S 0.00000 -0.00248 0.00000 -0.00010 0.00000 + 28 5PX -0.00066 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00008 0.00000 0.00344 0.00000 + 30 5PZ 0.00000 0.00000 -0.00214 0.00000 0.00000 + 31 6PX -0.00175 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00027 0.00000 0.00101 0.00000 + 33 6PZ 0.00000 0.00000 -0.00845 0.00000 0.00000 + 34 7PX -0.00090 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00036 0.00000 -0.00003 0.00000 + 36 7PZ 0.00000 0.00000 -0.00467 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00004 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00007 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 9D-1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 45 9D+2 0.00000 0.00001 0.00000 -0.00008 0.00000 + 46 9D-2 -0.00003 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00012 -0.00058 0.00000 0.00230 0.00000 + 48 2S 0.00119 -0.00086 0.00000 0.00037 0.00000 + 49 3S -0.00003 -0.00001 0.00000 0.00000 0.00000 + 50 4PX 0.00002 0.00000 0.00000 0.00004 0.00000 + 51 4PY 0.00000 0.00001 0.00000 0.00002 0.00000 + 52 4PZ 0.00000 0.00000 0.00003 0.00000 -0.00027 + 53 5PX -0.00015 -0.00004 0.00000 -0.00011 0.00000 + 54 5PY 0.00001 0.00016 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00013 + 56 4 H 1S -0.00157 0.00132 0.00000 0.00011 0.00000 + 57 2S -0.00068 0.00187 0.00000 0.00025 0.00000 + 58 3S 0.00004 -0.00014 0.00000 0.00000 0.00000 + 59 4PX 0.00008 0.00001 0.00000 0.00001 0.00000 + 60 4PY -0.00002 0.00000 0.00000 0.00008 0.00000 + 61 4PZ 0.00000 0.00000 -0.00013 0.00000 -0.00001 + 62 5PX -0.00008 0.00000 0.00000 0.00002 0.00000 + 63 5PY -0.00005 -0.00007 0.00000 0.00005 0.00000 + 64 5PZ 0.00000 0.00000 -0.00035 0.00000 -0.00001 + 65 5 H 1S 0.00048 0.00006 0.00175 0.00258 0.00401 + 66 2S 0.00036 0.00021 0.00180 0.00040 0.00058 + 67 3S -0.00001 -0.00001 -0.00012 0.00000 0.00000 + 68 4PX -0.00001 0.00000 0.00000 -0.00003 -0.00010 + 69 4PY 0.00000 -0.00002 0.00000 -0.00004 0.00009 + 70 4PZ 0.00001 0.00000 -0.00001 -0.00012 0.00007 + 71 5PX -0.00009 0.00001 0.00000 0.00009 -0.00004 + 72 5PY 0.00000 0.00014 -0.00005 0.00007 0.00003 + 73 5PZ 0.00002 0.00001 0.00000 -0.00014 -0.00006 + 74 6 H 1S 0.00048 0.00006 0.00175 0.00258 0.00401 + 75 2S 0.00036 0.00021 0.00180 0.00040 0.00058 + 76 3S -0.00001 -0.00001 -0.00012 0.00000 0.00000 + 77 4PX -0.00001 0.00000 0.00000 -0.00003 -0.00010 + 78 4PY 0.00000 -0.00002 0.00000 -0.00004 0.00009 + 79 4PZ 0.00001 0.00000 -0.00001 -0.00012 0.00007 + 80 5PX -0.00009 0.00001 0.00000 0.00009 -0.00004 + 81 5PY 0.00000 0.00014 -0.00005 0.00007 0.00003 + 82 5PZ 0.00002 0.00001 0.00000 -0.00014 -0.00006 + 16 17 18 19 20 + 16 8D-1 0.00336 + 17 8D+2 0.00000 0.00508 + 18 8D-2 0.00000 0.00000 0.00220 + 19 9D 0 0.00000 0.00000 0.00000 0.00590 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00229 + 21 9D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00178 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00030 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00038 0.00000 0.00036 0.00000 + 25 2S 0.00000 0.00417 0.00000 -0.00265 0.00000 + 26 3S 0.00000 0.00444 0.00000 -0.00443 0.00000 + 27 4S 0.00000 0.00019 0.00000 0.00040 0.00000 + 28 5PX 0.00000 0.00000 0.00421 0.00000 0.00000 + 29 5PY 0.00000 0.00959 0.00000 0.00004 0.00000 + 30 5PZ 0.00637 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00492 0.00000 0.00000 + 32 6PY 0.00000 0.00259 0.00000 0.00051 0.00000 + 33 6PZ 0.01045 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00023 0.00000 0.00000 + 35 7PY 0.00000 -0.00021 0.00000 -0.00023 0.00000 + 36 7PZ 0.00068 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 39 8D-1 0.00005 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00025 0.00000 0.00004 0.00000 + 41 8D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 42 9D 0 0.00000 -0.00005 0.00000 -0.00012 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00026 + 44 9D-1 0.00027 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00004 0.00000 0.00006 0.00000 + 46 9D-2 0.00000 0.00000 0.00041 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00624 0.00316 -0.00687 0.00000 + 48 2S 0.00000 0.00109 0.00057 -0.00319 0.00000 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00005 0.00013 0.00016 0.00000 + 51 4PY 0.00000 -0.00006 -0.00018 0.00003 0.00000 + 52 4PZ 0.00007 0.00000 0.00000 0.00000 0.00030 + 53 5PX 0.00000 -0.00041 -0.00002 0.00103 0.00000 + 54 5PY 0.00000 0.00018 -0.00013 0.00015 0.00000 + 55 5PZ -0.00002 0.00000 0.00000 0.00000 -0.00049 + 56 4 H 1S 0.00000 -0.00048 0.00172 0.00188 0.00000 + 57 2S 0.00000 -0.00018 0.00069 -0.00101 0.00000 + 58 3S 0.00000 0.00001 0.00000 0.00001 0.00000 + 59 4PX 0.00000 -0.00005 0.00008 0.00004 0.00000 + 60 4PY 0.00000 0.00006 0.00016 0.00001 0.00000 + 61 4PZ 0.00008 0.00000 0.00000 0.00000 -0.00006 + 62 5PX 0.00000 0.00007 -0.00001 0.00000 0.00000 + 63 5PY 0.00000 0.00001 0.00014 0.00001 0.00000 + 64 5PZ 0.00012 0.00000 0.00000 0.00000 -0.00007 + 65 5 H 1S 0.00378 0.00006 0.00101 -0.00390 -0.00470 + 66 2S 0.00048 0.00000 0.00017 -0.00196 -0.00205 + 67 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 68 4PX 0.00008 -0.00010 0.00002 0.00008 0.00018 + 69 4PY -0.00012 -0.00014 -0.00002 -0.00004 -0.00004 + 70 4PZ 0.00005 0.00000 0.00008 0.00035 0.00003 + 71 5PX 0.00000 0.00009 -0.00005 -0.00058 0.00017 + 72 5PY 0.00009 0.00006 0.00001 -0.00031 -0.00011 + 73 5PZ -0.00002 0.00000 0.00003 0.00070 0.00035 + 74 6 H 1S 0.00378 0.00006 0.00101 -0.00390 -0.00470 + 75 2S 0.00048 0.00000 0.00017 -0.00196 -0.00205 + 76 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 77 4PX 0.00008 -0.00010 0.00002 0.00008 0.00018 + 78 4PY -0.00012 -0.00014 -0.00002 -0.00004 -0.00004 + 79 4PZ 0.00005 0.00000 0.00008 0.00035 0.00003 + 80 5PX 0.00000 0.00009 -0.00005 -0.00058 0.00017 + 81 5PY 0.00009 0.00006 0.00001 -0.00031 -0.00011 + 82 5PZ -0.00002 0.00000 0.00003 0.00070 0.00035 + 21 22 23 24 25 + 21 9D-1 0.00104 + 22 9D+2 0.00000 0.00315 + 23 9D-2 0.00000 0.00000 0.00034 + 24 2 O 1S 0.00000 0.00079 0.00000 2.08628 + 25 2S 0.00000 -0.00505 0.00000 -0.03860 0.43345 + 26 3S 0.00000 -0.00561 0.00000 -0.04613 0.38793 + 27 4S 0.00000 -0.00044 0.00000 -0.00368 0.03595 + 28 5PX 0.00000 0.00000 -0.00251 0.00000 0.00000 + 29 5PY 0.00000 0.00027 0.00000 0.00000 0.00000 + 30 5PZ -0.00349 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 -0.00446 0.00000 0.00000 + 32 6PY 0.00000 0.00368 0.00000 0.00000 0.00000 + 33 6PZ -0.00726 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 35 7PY 0.00000 0.00079 0.00000 0.00000 0.00000 + 36 7PZ -0.00044 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 42 9D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00018 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00003 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.00011 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00471 -0.00039 0.00000 -0.00027 + 48 2S 0.00000 -0.00255 -0.00013 0.00009 -0.00085 + 49 3S 0.00000 0.00000 0.00000 0.00003 -0.00028 + 50 4PX 0.00000 0.00011 0.00000 0.00000 -0.00001 + 51 4PY 0.00000 0.00002 0.00002 0.00000 0.00001 + 52 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00094 0.00001 -0.00003 0.00037 + 54 5PY 0.00000 -0.00033 -0.00013 -0.00017 0.00193 + 55 5PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 -0.00087 -0.00180 -0.00294 0.03666 + 57 2S 0.00000 0.00022 -0.00078 0.00112 -0.01131 + 58 3S 0.00000 -0.00003 0.00000 -0.00003 0.00012 + 59 4PX 0.00000 -0.00018 0.00002 -0.00145 0.01235 + 60 4PY 0.00000 0.00002 -0.00007 -0.00011 0.00091 + 61 4PZ -0.00012 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 -0.00015 0.00000 0.00000 0.00130 + 63 5PY 0.00000 -0.00012 -0.00003 0.00003 -0.00033 + 64 5PZ -0.00014 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00239 0.00008 0.00004 0.00000 -0.00007 + 66 2S 0.00107 0.00004 0.00001 0.00012 -0.00149 + 67 3S 0.00001 0.00000 0.00000 0.00000 -0.00003 + 68 4PX 0.00003 0.00003 -0.00001 0.00000 0.00000 + 69 4PY -0.00010 0.00012 0.00000 0.00000 0.00001 + 70 4PZ -0.00002 0.00000 0.00001 0.00000 0.00000 + 71 5PX 0.00001 -0.00037 -0.00004 0.00001 -0.00011 + 72 5PY -0.00064 0.00005 -0.00007 0.00005 -0.00091 + 73 5PZ -0.00020 0.00000 0.00000 0.00000 -0.00007 + 74 6 H 1S 0.00239 0.00008 0.00004 0.00000 -0.00007 + 75 2S 0.00107 0.00004 0.00001 0.00012 -0.00149 + 76 3S 0.00001 0.00000 0.00000 0.00000 -0.00003 + 77 4PX 0.00003 0.00003 -0.00001 0.00000 0.00000 + 78 4PY -0.00010 0.00012 0.00000 0.00000 0.00001 + 79 4PZ -0.00002 0.00000 0.00001 0.00000 0.00000 + 80 5PX 0.00001 -0.00037 -0.00004 0.00001 -0.00011 + 81 5PY -0.00064 0.00005 -0.00007 0.00005 -0.00091 + 82 5PZ -0.00020 0.00000 0.00000 0.00000 -0.00007 + 26 27 28 29 30 + 26 3S 0.59148 + 27 4S 0.09463 0.05588 + 28 5PX 0.00000 0.00000 0.58062 + 29 5PY 0.00000 0.00000 0.00000 0.52519 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.80128 + 31 6PX 0.00000 0.00000 0.15852 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.17350 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.30169 + 34 7PX 0.00000 0.00000 0.00581 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00504 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.01476 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00278 -0.01875 -0.00033 -0.00025 0.00000 + 48 2S -0.00630 -0.03406 -0.00204 -0.00367 0.00000 + 49 3S -0.00078 -0.00114 -0.00002 0.00010 0.00000 + 50 4PX -0.00005 -0.00026 0.00000 0.00001 0.00000 + 51 4PY 0.00008 -0.00023 -0.00002 0.00008 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00008 -0.00278 0.00001 -0.00073 0.00000 + 54 5PY 0.00426 -0.00050 0.00026 -0.00138 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 + 56 4 H 1S 0.01284 -0.01981 0.11306 0.01053 0.00000 + 57 2S -0.04233 -0.03776 0.01216 -0.00105 0.00000 + 58 3S 0.00058 0.00098 -0.00003 -0.00006 0.00000 + 59 4PX 0.00733 -0.00012 0.01498 0.00327 0.00000 + 60 4PY 0.00012 -0.00012 0.00410 0.00163 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00640 + 62 5PX 0.00240 -0.00079 0.00012 -0.00053 0.00000 + 63 5PY -0.00103 -0.00088 0.00047 0.00118 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00305 + 65 5 H 1S -0.00016 0.00521 -0.00006 -0.00036 -0.00027 + 66 2S -0.00300 0.01321 -0.00013 -0.00183 -0.00039 + 67 3S -0.00016 0.00045 0.00001 -0.00018 0.00012 + 68 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 69 4PY 0.00014 0.00005 0.00000 0.00006 -0.00001 + 70 4PZ 0.00001 0.00005 0.00000 0.00000 0.00000 + 71 5PX -0.00039 0.00030 -0.00023 0.00016 0.00003 + 72 5PY -0.00305 -0.00036 0.00040 -0.00041 0.00166 + 73 5PZ 0.00007 0.00057 -0.00006 0.00002 -0.00013 + 74 6 H 1S -0.00016 0.00521 -0.00006 -0.00036 -0.00027 + 75 2S -0.00300 0.01321 -0.00013 -0.00183 -0.00039 + 76 3S -0.00016 0.00045 0.00001 -0.00018 0.00012 + 77 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 78 4PY 0.00014 0.00005 0.00000 0.00006 -0.00001 + 79 4PZ 0.00001 0.00005 0.00000 0.00000 0.00000 + 80 5PX -0.00039 0.00030 -0.00023 0.00016 0.00003 + 81 5PY -0.00305 -0.00036 0.00040 -0.00041 0.00166 + 82 5PZ 0.00007 0.00057 -0.00006 0.00002 -0.00013 + 31 32 33 34 35 + 31 6PX 0.18359 + 32 6PY 0.00000 0.23694 + 33 6PZ 0.00000 0.00000 0.45223 + 34 7PX 0.01315 0.00000 0.00000 0.00384 + 35 7PY 0.00000 0.01415 0.00000 0.00000 0.00406 + 36 7PZ 0.00000 0.00000 0.04877 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00202 0.00033 0.00000 -0.00165 -0.00719 + 48 2S -0.00407 -0.00808 0.00000 -0.00369 -0.01188 + 49 3S -0.00010 0.00041 0.00000 0.00000 0.00006 + 50 4PX -0.00001 0.00025 0.00000 0.00000 -0.00008 + 51 4PY -0.00015 0.00070 0.00000 -0.00002 0.00000 + 52 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 53 5PX 0.00025 -0.00094 0.00000 0.00051 -0.00094 + 54 5PY 0.00129 -0.00243 0.00000 -0.00011 0.00001 + 55 5PZ 0.00000 0.00000 -0.00066 0.00000 0.00000 + 56 4 H 1S 0.11497 0.00490 0.00000 0.01219 0.00126 + 57 2S 0.02539 -0.00402 0.00000 0.00482 0.00050 + 58 3S -0.00002 -0.00021 0.00000 -0.00011 -0.00011 + 59 4PX 0.00140 0.00083 0.00000 -0.00050 0.00003 + 60 4PY 0.00190 0.00365 0.00000 0.00004 0.00014 + 61 4PZ 0.00000 0.00000 0.00969 0.00000 0.00000 + 62 5PX 0.00031 -0.00096 0.00000 0.00016 -0.00002 + 63 5PY 0.00070 0.00357 0.00000 0.00008 -0.00056 + 64 5PZ 0.00000 0.00000 0.00799 0.00000 0.00000 + 65 5 H 1S -0.00052 -0.00340 -0.00348 -0.00068 0.00096 + 66 2S -0.00033 -0.00695 -0.00207 -0.00067 0.00251 + 67 3S 0.00000 -0.00065 0.00048 0.00002 -0.00021 + 68 4PX -0.00001 0.00002 0.00000 0.00000 -0.00002 + 69 4PY 0.00000 0.00068 -0.00010 -0.00001 0.00004 + 70 4PZ 0.00000 0.00003 0.00000 -0.00001 0.00002 + 71 5PX -0.00080 0.00044 0.00008 0.00007 0.00019 + 72 5PY 0.00084 -0.00061 0.00471 0.00008 0.00000 + 73 5PZ -0.00012 -0.00004 -0.00079 -0.00005 0.00015 + 74 6 H 1S -0.00052 -0.00340 -0.00348 -0.00068 0.00096 + 75 2S -0.00033 -0.00695 -0.00207 -0.00067 0.00251 + 76 3S 0.00000 -0.00065 0.00048 0.00002 -0.00021 + 77 4PX -0.00001 0.00002 0.00000 0.00000 -0.00002 + 78 4PY 0.00000 0.00068 -0.00010 -0.00001 0.00004 + 79 4PZ 0.00000 0.00003 0.00000 -0.00001 0.00002 + 80 5PX -0.00080 0.00044 0.00008 0.00007 0.00019 + 81 5PY 0.00084 -0.00061 0.00471 0.00008 0.00000 + 82 5PZ -0.00012 -0.00004 -0.00079 -0.00005 0.00015 + 36 37 38 39 40 + 36 7PZ 0.01795 + 37 8D 0 0.00000 0.00040 + 38 8D+1 0.00000 0.00000 0.00023 + 39 8D-1 0.00000 0.00000 0.00000 0.00019 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00139 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00023 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00012 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 + 48 2S 0.00000 0.00002 0.00000 0.00000 -0.00006 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ -0.00008 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00010 0.00000 0.00000 -0.00001 0.00000 + 56 4 H 1S 0.00000 0.00102 0.00000 0.00000 0.00321 + 57 2S 0.00000 0.00003 0.00000 0.00000 0.00005 + 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00009 0.00000 0.00000 0.00015 + 60 4PY 0.00000 0.00002 0.00000 0.00000 0.00009 + 61 4PZ 0.00092 0.00000 0.00017 -0.00003 0.00000 + 62 5PX 0.00000 -0.00001 0.00000 0.00000 0.00003 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00177 0.00000 0.00002 0.00000 0.00000 + 65 5 H 1S -0.00460 0.00000 0.00000 0.00003 0.00001 + 66 2S -0.00475 -0.00001 0.00000 0.00006 -0.00001 + 67 3S 0.00021 0.00000 0.00000 0.00000 0.00000 + 68 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 69 4PY -0.00006 0.00000 0.00000 0.00000 0.00000 + 70 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 71 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 72 5PY 0.00057 0.00000 0.00001 0.00002 -0.00001 + 73 5PZ 0.00015 0.00000 0.00000 -0.00001 0.00001 + 74 6 H 1S -0.00460 0.00000 0.00000 0.00003 0.00001 + 75 2S -0.00475 -0.00001 0.00000 0.00006 -0.00001 + 76 3S 0.00021 0.00000 0.00000 0.00000 0.00000 + 77 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 78 4PY -0.00006 0.00000 0.00000 0.00000 0.00000 + 79 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 80 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00057 0.00000 0.00001 0.00002 -0.00001 + 82 5PZ 0.00015 0.00000 0.00000 -0.00001 0.00001 + 41 42 43 44 45 + 41 8D-2 0.00042 + 42 9D 0 0.00000 0.00072 + 43 9D+1 0.00000 0.00000 0.00046 + 44 9D-1 0.00000 0.00000 0.00000 0.00105 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00171 + 46 9D-2 0.00028 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00009 0.00047 0.00000 0.00000 0.00053 + 48 2S 0.00016 0.00007 0.00000 0.00000 0.00029 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00003 0.00000 0.00000 0.00009 + 51 4PY 0.00000 0.00002 0.00000 0.00000 0.00002 + 52 4PZ 0.00000 0.00000 -0.00001 0.00003 0.00000 + 53 5PX 0.00000 0.00001 0.00000 0.00000 0.00025 + 54 5PY 0.00003 -0.00002 0.00000 0.00000 -0.00003 + 55 5PZ 0.00000 0.00000 0.00003 -0.00010 0.00000 + 56 4 H 1S 0.00044 -0.00263 0.00000 0.00000 -0.00580 + 57 2S 0.00001 0.00005 0.00000 0.00000 -0.00030 + 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00010 0.00013 0.00000 0.00000 0.00054 + 60 4PY 0.00004 0.00000 0.00000 0.00000 -0.00032 + 61 4PZ 0.00000 0.00000 0.00039 -0.00015 0.00000 + 62 5PX 0.00000 -0.00007 0.00000 0.00000 0.00013 + 63 5PY -0.00002 -0.00001 0.00000 0.00000 -0.00006 + 64 5PZ 0.00000 0.00000 0.00013 -0.00005 0.00000 + 65 5 H 1S 0.00001 0.00004 0.00005 0.00082 0.00033 + 66 2S 0.00002 -0.00004 0.00006 0.00075 -0.00007 + 67 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 68 4PX 0.00000 0.00000 0.00000 0.00002 0.00002 + 69 4PY 0.00000 0.00001 0.00000 0.00004 0.00003 + 70 4PZ 0.00000 0.00001 0.00000 0.00001 0.00004 + 71 5PX -0.00001 0.00000 -0.00001 0.00001 0.00003 + 72 5PY 0.00000 0.00001 0.00006 0.00021 0.00001 + 73 5PZ 0.00000 0.00002 -0.00001 -0.00012 0.00000 + 74 6 H 1S 0.00001 0.00004 0.00005 0.00082 0.00033 + 75 2S 0.00002 -0.00004 0.00006 0.00075 -0.00007 + 76 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 77 4PX 0.00000 0.00000 0.00000 0.00002 0.00002 + 78 4PY 0.00000 0.00001 0.00000 0.00004 0.00003 + 79 4PZ 0.00000 0.00001 0.00000 0.00001 0.00004 + 80 5PX -0.00001 0.00000 -0.00001 0.00001 0.00003 + 81 5PY 0.00000 0.00001 0.00006 0.00021 0.00001 + 82 5PZ 0.00000 0.00002 -0.00001 -0.00012 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00255 + 47 3 H 1S 0.00147 0.39604 + 48 2S 0.00120 0.20390 0.24796 + 49 3S 0.00000 0.00158 0.00169 0.00019 + 50 4PX 0.00002 0.00000 0.00000 0.00000 0.00206 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00006 0.00000 0.00000 0.00000 0.00148 + 54 5PY 0.00017 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S -0.00496 0.00007 0.00361 -0.00009 0.00000 + 57 2S -0.00022 0.00409 0.01358 0.00057 0.00015 + 58 3S 0.00000 -0.00118 -0.00291 0.00003 -0.00001 + 59 4PX -0.00016 0.00000 0.00021 -0.00001 0.00000 + 60 4PY 0.00074 0.00000 0.00004 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00081 0.00128 0.00005 0.00004 + 63 5PY -0.00006 0.00151 0.00364 0.00004 0.00005 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00030 -0.00247 -0.01858 0.00044 0.00035 + 66 2S 0.00028 -0.02322 -0.04945 -0.00015 -0.00038 + 67 3S 0.00000 -0.00023 0.00005 -0.00009 0.00000 + 68 4PX 0.00000 0.00071 0.00082 0.00001 0.00008 + 69 4PY 0.00003 -0.00001 -0.00003 0.00000 0.00000 + 70 4PZ 0.00002 0.00004 -0.00031 0.00001 0.00005 + 71 5PX -0.00025 -0.00639 -0.00832 0.00001 -0.00007 + 72 5PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 73 5PZ 0.00002 -0.00166 -0.00263 0.00001 0.00000 + 74 6 H 1S 0.00030 -0.00247 -0.01858 0.00044 0.00035 + 75 2S 0.00028 -0.02322 -0.04945 -0.00015 -0.00038 + 76 3S 0.00000 -0.00023 0.00005 -0.00009 0.00000 + 77 4PX 0.00000 0.00071 0.00082 0.00001 0.00008 + 78 4PY 0.00003 -0.00001 -0.00003 0.00000 0.00000 + 79 4PZ 0.00002 0.00004 -0.00031 0.00001 0.00005 + 80 5PX -0.00025 -0.00639 -0.00832 0.00001 -0.00007 + 81 5PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 82 5PZ 0.00002 -0.00166 -0.00263 0.00001 0.00000 + 51 52 53 54 55 + 51 4PY 0.00036 + 52 4PZ 0.00000 0.00035 + 53 5PX 0.00000 0.00000 0.00750 + 54 5PY 0.00017 0.00000 0.00000 0.00209 + 55 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00037 + 56 4 H 1S 0.00000 0.00000 0.00116 0.00055 0.00000 + 57 2S 0.00008 0.00000 0.00269 0.00069 0.00000 + 58 3S 0.00000 0.00000 -0.00022 -0.00015 0.00000 + 59 4PX 0.00000 0.00000 0.00006 0.00006 0.00000 + 60 4PY 0.00000 0.00000 0.00002 -0.00001 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00003 0.00000 0.00017 0.00009 0.00000 + 63 5PY 0.00003 0.00000 0.00079 0.00014 0.00000 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 65 5 H 1S 0.00001 0.00034 -0.00328 0.00010 -0.00173 + 66 2S 0.00003 0.00049 -0.00730 0.00021 -0.00179 + 67 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 68 4PX 0.00000 0.00002 0.00016 -0.00001 -0.00005 + 69 4PY 0.00000 0.00000 -0.00001 -0.00004 0.00000 + 70 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00001 + 71 5PX 0.00001 0.00002 -0.00022 0.00005 -0.00005 + 72 5PY -0.00003 0.00001 -0.00002 -0.00016 -0.00002 + 73 5PZ 0.00000 -0.00004 -0.00042 0.00001 0.00026 + 74 6 H 1S 0.00001 0.00034 -0.00328 0.00010 -0.00173 + 75 2S 0.00003 0.00049 -0.00730 0.00021 -0.00179 + 76 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 77 4PX 0.00000 0.00002 0.00016 -0.00001 -0.00005 + 78 4PY 0.00000 0.00000 -0.00001 -0.00004 0.00000 + 79 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00001 + 80 5PX 0.00001 0.00002 -0.00022 0.00005 -0.00005 + 81 5PY -0.00003 0.00001 -0.00002 -0.00016 -0.00002 + 82 5PZ 0.00000 -0.00004 -0.00042 0.00001 0.00026 + 56 57 58 59 60 + 56 4 H 1S 0.42931 + 57 2S 0.05571 0.04552 + 58 3S -0.00189 -0.00122 0.00057 + 59 4PX 0.00000 0.00000 0.00000 0.00735 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00148 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 -0.00021 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00028 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S -0.00016 -0.00255 0.00007 0.00000 -0.00003 + 66 2S -0.00119 -0.00909 0.00058 -0.00001 -0.00016 + 67 3S 0.00058 -0.00022 -0.00018 0.00000 -0.00001 + 68 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 69 4PY -0.00002 -0.00003 0.00001 0.00000 0.00000 + 70 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 71 5PX -0.00010 0.00023 -0.00002 0.00001 -0.00001 + 72 5PY 0.00188 0.00035 -0.00003 0.00004 0.00003 + 73 5PZ -0.00037 -0.00050 0.00002 -0.00001 -0.00002 + 74 6 H 1S -0.00016 -0.00255 0.00007 0.00000 -0.00003 + 75 2S -0.00119 -0.00909 0.00058 -0.00001 -0.00016 + 76 3S 0.00058 -0.00022 -0.00018 0.00000 -0.00001 + 77 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 78 4PY -0.00002 -0.00003 0.00001 0.00000 0.00000 + 79 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 80 5PX -0.00010 0.00023 -0.00002 0.00001 -0.00001 + 81 5PY 0.00188 0.00035 -0.00003 0.00004 0.00003 + 82 5PZ -0.00037 -0.00050 0.00002 -0.00001 -0.00002 + 61 62 63 64 65 + 61 4PZ 0.00137 + 62 5PX 0.00000 0.00080 + 63 5PY 0.00000 0.00000 0.00162 + 64 5PZ 0.00032 0.00000 0.00000 0.00035 + 65 5 H 1S -0.00002 0.00002 -0.00201 -0.00018 0.39392 + 66 2S -0.00005 -0.00023 -0.00361 -0.00015 0.17606 + 67 3S 0.00001 -0.00001 -0.00004 0.00002 0.00177 + 68 4PX 0.00000 0.00002 -0.00001 0.00000 0.00000 + 69 4PY 0.00000 0.00001 -0.00002 0.00000 0.00000 + 70 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 71 5PX 0.00000 -0.00007 0.00015 0.00000 0.00000 + 72 5PY 0.00008 -0.00003 -0.00015 0.00013 0.00000 + 73 5PZ -0.00001 0.00000 -0.00021 -0.00002 0.00000 + 74 6 H 1S -0.00002 0.00002 -0.00201 -0.00018 -0.00273 + 75 2S -0.00005 -0.00023 -0.00361 -0.00015 -0.01555 + 76 3S 0.00001 -0.00001 -0.00004 0.00002 -0.00069 + 77 4PX 0.00000 0.00002 -0.00001 0.00000 0.00000 + 78 4PY 0.00000 0.00001 -0.00002 0.00000 0.00000 + 79 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00063 + 80 5PX 0.00000 -0.00007 0.00015 0.00000 0.00000 + 81 5PY 0.00008 -0.00003 -0.00015 0.00013 0.00000 + 82 5PZ -0.00001 0.00000 -0.00021 -0.00002 -0.00433 + 66 67 68 69 70 + 66 2S 0.19105 + 67 3S 0.00371 0.00052 + 68 4PX 0.00000 0.00000 0.00069 + 69 4PY 0.00000 0.00000 0.00000 0.00056 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00157 + 71 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 72 5PY 0.00000 0.00000 0.00000 0.00030 0.00000 + 73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00075 + 74 6 H 1S -0.01555 -0.00069 0.00000 0.00000 0.00063 + 75 2S -0.02623 -0.00137 0.00000 0.00000 0.00029 + 76 3S -0.00137 -0.00013 0.00000 0.00000 -0.00001 + 77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 4PZ 0.00029 -0.00001 0.00000 0.00000 0.00014 + 80 5PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 81 5PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 82 5PZ -0.00539 -0.00016 0.00000 0.00000 0.00004 + 71 72 73 74 75 + 71 5PX 0.00201 + 72 5PY 0.00000 0.00320 + 73 5PZ 0.00000 0.00000 0.00332 + 74 6 H 1S 0.00000 0.00000 -0.00433 0.39392 + 75 2S 0.00000 0.00000 -0.00539 0.17606 0.19105 + 76 3S 0.00000 0.00000 -0.00016 0.00177 0.00371 + 77 4PX -0.00003 0.00000 0.00000 0.00000 0.00000 + 78 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 79 4PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 80 5PX 0.00083 0.00000 0.00000 0.00000 0.00000 + 81 5PY 0.00000 -0.00064 0.00000 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 + 76 77 78 79 80 + 76 3S 0.00052 + 77 4PX 0.00000 0.00069 + 78 4PY 0.00000 0.00000 0.00056 + 79 4PZ 0.00000 0.00000 0.00000 0.00157 + 80 5PX 0.00000 0.00001 0.00000 0.00000 0.00201 + 81 5PY 0.00000 0.00000 0.00030 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 0.00000 0.00075 0.00000 + 81 82 + 81 5PY 0.00320 + 82 5PZ 0.00000 0.00332 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99901 0.99951 0.99951 0.00000 + 2 2S 0.65862 0.32931 0.32931 0.00000 + 3 3S 0.13609 0.06804 0.06804 0.00000 + 4 4S 0.00270 0.00135 0.00135 0.00000 + 5 5PX 0.71420 0.35710 0.35710 0.00000 + 6 5PY 0.54276 0.27138 0.27138 0.00000 + 7 5PZ 0.69858 0.34929 0.34929 0.00000 + 8 6PX 0.15147 0.07574 0.07574 0.00000 + 9 6PY 0.05445 0.02722 0.02722 0.00000 + 10 6PZ 0.14811 0.07406 0.07406 0.00000 + 11 7PX -0.00136 -0.00068 -0.00068 0.00000 + 12 7PY -0.00740 -0.00370 -0.00370 0.00000 + 13 7PZ -0.00204 -0.00102 -0.00102 0.00000 + 14 8D 0 0.01694 0.00847 0.00847 0.00000 + 15 8D+1 0.00956 0.00478 0.00478 0.00000 + 16 8D-1 0.03003 0.01501 0.01501 0.00000 + 17 8D+2 0.03042 0.01521 0.01521 0.00000 + 18 8D-2 0.02044 0.01022 0.01022 0.00000 + 19 9D 0 -0.02056 -0.01028 -0.01028 0.00000 + 20 9D+1 -0.01132 -0.00566 -0.00566 0.00000 + 21 9D-1 -0.00564 -0.00282 -0.00282 0.00000 + 22 9D+2 -0.01188 -0.00594 -0.00594 0.00000 + 23 9D-2 -0.01077 -0.00538 -0.00538 0.00000 + 24 2 O 1S 1.99902 0.99951 0.99951 0.00000 + 25 2S 0.82946 0.41473 0.41473 0.00000 + 26 3S 0.94220 0.47110 0.47110 0.00000 + 27 4S 0.07655 0.03827 0.03827 0.00000 + 28 5PX 0.88478 0.44239 0.44239 0.00000 + 29 5PY 0.81498 0.40749 0.40749 0.00000 + 30 5PZ 1.11939 0.55969 0.55969 0.00000 + 31 6PX 0.48331 0.24166 0.24166 0.00000 + 32 6PY 0.55012 0.27506 0.27506 0.00000 + 33 6PZ 0.77928 0.38964 0.38964 0.00000 + 34 7PX 0.02700 0.01350 0.01350 0.00000 + 35 7PY 0.01347 0.00673 0.00673 0.00000 + 36 7PZ 0.04653 0.02327 0.02327 0.00000 + 37 8D 0 0.00234 0.00117 0.00117 0.00000 + 38 8D+1 0.00056 0.00028 0.00028 0.00000 + 39 8D-1 0.00118 0.00059 0.00059 0.00000 + 40 8D+2 0.00782 0.00391 0.00391 0.00000 + 41 8D-2 0.00226 0.00113 0.00113 0.00000 + 42 9D 0 0.00125 0.00062 0.00062 0.00000 + 43 9D+1 0.00122 0.00061 0.00061 0.00000 + 44 9D-1 0.00909 0.00455 0.00455 0.00000 + 45 9D+2 0.00177 0.00088 0.00088 0.00000 + 46 9D-2 0.00799 0.00400 0.00400 0.00000 + 47 3 H 1S 0.77055 0.38527 0.38527 0.00000 + 48 2S 0.38057 0.19029 0.19029 0.00000 + 49 3S 0.00622 0.00311 0.00311 0.00000 + 50 4PX 0.01968 0.00984 0.00984 0.00000 + 51 4PY 0.00405 0.00203 0.00203 0.00000 + 52 4PZ 0.00535 0.00267 0.00267 0.00000 + 53 5PX -0.00463 -0.00231 -0.00231 0.00000 + 54 5PY 0.00184 0.00092 0.00092 0.00000 + 55 5PZ -0.01320 -0.00660 -0.00660 0.00000 + 56 4 H 1S 0.73564 0.36782 0.36782 0.00000 + 57 2S 0.04240 0.02120 0.02120 0.00000 + 58 3S -0.00354 -0.00177 -0.00177 0.00000 + 59 4PX 0.04472 0.02236 0.02236 0.00000 + 60 4PY 0.01487 0.00744 0.00744 0.00000 + 61 4PZ 0.01847 0.00923 0.00923 0.00000 + 62 5PX 0.00827 0.00414 0.00414 0.00000 + 63 5PY -0.00415 -0.00208 -0.00208 0.00000 + 64 5PZ 0.01180 0.00590 0.00590 0.00000 + 65 5 H 1S 0.77007 0.38504 0.38504 0.00000 + 66 2S 0.32822 0.16411 0.16411 0.00000 + 67 3S 0.00263 0.00132 0.00132 0.00000 + 68 4PX 0.00813 0.00406 0.00406 0.00000 + 69 4PY 0.00577 0.00288 0.00288 0.00000 + 70 4PZ 0.01539 0.00770 0.00770 0.00000 + 71 5PX -0.02024 -0.01012 -0.01012 0.00000 + 72 5PY 0.00854 0.00427 0.00427 0.00000 + 73 5PZ -0.00997 -0.00499 -0.00499 0.00000 + 74 6 H 1S 0.77007 0.38504 0.38504 0.00000 + 75 2S 0.32822 0.16411 0.16411 0.00000 + 76 3S 0.00263 0.00132 0.00132 0.00000 + 77 4PX 0.00813 0.00406 0.00406 0.00000 + 78 4PY 0.00577 0.00288 0.00288 0.00000 + 79 4PZ 0.01539 0.00770 0.00770 0.00000 + 80 5PX -0.02024 -0.01012 -0.01012 0.00000 + 81 5PY 0.00854 0.00427 0.00427 0.00000 + 82 5PZ -0.00997 -0.00499 -0.00499 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 3.901262 0.096986 0.420747 -0.033300 0.378356 0.378356 + 2 O 0.096986 8.314024 -0.106058 0.310466 -0.006914 -0.006914 + 3 H 0.420747 -0.106058 1.074238 0.031743 -0.125119 -0.125119 + 4 H -0.033300 0.310466 0.031743 0.594340 -0.017383 -0.017383 + 5 H 0.378356 -0.006914 -0.125119 -0.017383 0.962060 -0.082456 + 6 H 0.378356 -0.006914 -0.125119 -0.017383 -0.082456 0.962060 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.857593 0.000000 + 2 O -0.601590 0.000000 + 3 H -0.170433 0.000000 + 4 H 0.131518 0.000000 + 5 H -0.108544 0.000000 + 6 H -0.108544 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.470072 0.000000 + 2 O -0.470072 0.000000 + Electronic spatial extent (au): = 84.5379 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4480 Y= 1.0574 Z= 0.0000 Tot= 1.7929 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7190 YY= -13.5011 ZZ= -13.8156 + XY= -2.1498 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.2929 YY= -0.4892 ZZ= -0.8037 + XY= -2.1498 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2204 YYY= -3.5967 ZZZ= 0.0000 XYY= 2.4153 + XXY= -2.2334 XXZ= 0.0000 XZZ= 0.7157 YZZ= -0.1481 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.1447 YYYY= -63.5899 ZZZZ= -20.0164 XXXY= -1.4004 + XXXZ= 0.0000 YYYX= -1.4923 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.5444 XXZZ= -6.9609 YYZZ= -14.4494 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9552 + N-N= 4.031191798138D+01 E-N=-3.516088951552D+02 KE= 1.148617755528D+02 + Symmetry A' KE= 1.083782728428D+02 + Symmetry A" KE= 6.483502710080D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.570145 29.199710 + 2 O -11.281092 16.030357 + 3 O -1.363780 2.564537 + 4 O -0.925246 1.506454 + 5 O -0.693370 1.614419 + 6 O -0.618432 1.300091 + 7 O -0.594627 1.653033 + 8 O -0.503119 1.620626 + 9 O -0.449923 1.941660 + 10 V 0.034485 0.087644 + 11 V 0.051599 0.095604 + 12 V 0.058318 0.079624 + 13 V 0.065728 0.089736 + 14 V 0.115302 0.168854 + 15 V 0.140152 0.212078 + 16 V 0.153179 0.191237 + 17 V 0.171664 0.334846 + 18 V 0.208201 0.376452 + 19 V 0.222038 0.398697 + 20 V 0.244181 0.372540 + 21 V 0.281095 0.553354 + 22 V 0.281583 0.610248 + 23 V 0.326125 0.638338 + 24 V 0.338440 0.761722 + 25 V 0.383857 0.565891 + 26 V 0.392383 0.542220 + 27 V 0.419902 0.648046 + 28 V 0.436867 0.666897 + 29 V 0.439733 0.564574 + 30 V 0.463378 1.074943 + 31 V 0.471882 0.582831 + 32 V 0.518246 0.558286 + 33 V 0.553073 1.037611 + 34 V 0.576627 0.808089 + 35 V 0.609596 1.092160 + 36 V 0.627019 0.974463 + 37 V 0.634346 1.013218 + 38 V 0.655309 0.977084 + 39 V 0.662021 0.788636 + 40 V 0.682246 1.105410 + 41 V 0.730332 1.409130 + 42 V 0.744766 1.022446 + 43 V 0.756324 1.166461 + 44 V 0.910353 1.606310 + 45 V 0.963797 1.738576 + 46 V 1.000776 1.560290 + 47 V 1.043842 2.161508 + 48 V 1.111538 1.932507 + 49 V 1.193654 1.758656 + 50 V 1.231694 1.668908 + 51 V 1.231811 1.695262 + 52 V 1.371701 2.442532 + 53 V 1.428672 2.297759 + 54 V 1.524100 2.815426 + 55 V 1.613398 2.480677 + 56 V 1.715380 2.190601 + 57 V 1.765647 2.909009 + 58 V 1.777012 3.513199 + 59 V 1.792942 2.628921 + 60 V 1.880139 2.245080 + 61 V 1.897932 2.714921 + 62 V 2.085133 2.860643 + 63 V 2.104715 2.590239 + 64 V 2.112309 2.764425 + 65 V 2.181206 2.750433 + 66 V 2.236844 3.039329 + 67 V 2.257024 2.952836 + 68 V 2.313889 2.880899 + 69 V 2.404641 3.048132 + 70 V 2.530951 4.503641 + 71 V 2.618715 3.081735 + 72 V 2.697990 3.776055 + 73 V 2.772235 3.838254 + 74 V 2.887898 4.262025 + 75 V 2.894669 4.347136 + 76 V 3.049367 4.603048 + 77 V 3.152431 5.003647 + 78 V 3.736376 4.947714 + 79 V 3.755698 4.998220 + 80 V 3.790982 5.038175 + 81 V 3.892141 5.265127 + 82 V 4.279625 5.764492 + Total kinetic energy from orbitals= 1.148617755528D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:51:34 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H4O1\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,1\C\O,1,1.41526798\H,1,1.09348232,2,106.94071399\H,2,0.9612 + 9158,1,107.8511363,3,180.,0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037 + 418,5,54.13726394,2,90.,0\H,1,1.10037418,5,54.13726394,2,-90.,0\\Versi + on=ES64L-G09RevD.01\State=1-A'\HF=-115.0613761\MP2=-115.4273081\MP3=-1 + 15.4449612\PUHF=-115.0613761\PMP2-0=-115.4273081\MP4SDQ=-115.450432\CC + SD=-115.4502383\CCSD(T)=-115.4607792\RMSD=4.154e-09\PG=CS [SG(C1H2O1), + X(H2)]\\@ + + + MANHOOD BEGINS BY TRYING TO SHAVE FACE, + AND ENDS BY TRYING TO SAVE FACE. + Job cpu time: 0 days 0 hours 1 minutes 44.6 seconds. + File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:51:34 2019. diff --git a/G09/Small_core/Molecules/avdz/H3COH.xyz b/G09/Small_core/Molecules/avdz/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avdz/H3CSH.inp b/G09/Small_core/Molecules/avdz/H3CSH.inp new file mode 100644 index 0000000..730b105 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H3CSH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avdz/H3CSH.out b/G09/Small_core/Molecules/avdz/H3CSH.out new file mode 100644 index 0000000..41765bf --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H3CSH.out @@ -0,0 +1,5079 @@ + Entering Gaussian System, Link 0=g09 + Input=H3CSH.inp + Output=H3CSH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7327.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7328. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:51:34 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:51:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Fri Apr 5 15:51:34 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom S2 Shell 10 S 9 bf 24 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 11 S 8 bf 25 - 25 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 12 S 8 bf 26 - 26 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 13 S 1 bf 27 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 14 S 1 bf 28 - 28 -0.090635670085 -1.263985693276 0.000000000000 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 15 P 6 bf 29 - 31 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 16 P 6 bf 32 - 34 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 17 P 1 bf 35 - 37 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 18 P 1 bf 38 - 40 -0.090635670085 -1.263985693276 0.000000000000 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 19 D 1 bf 41 - 45 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 46 - 50 -0.090635670085 -1.263985693276 0.000000000000 + 0.1520000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 51 - 51 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 22 S 1 bf 52 - 52 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 53 - 53 2.433116402610 -1.578496271018 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 54 - 56 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 57 - 59 2.433116402610 -1.578496271018 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 3 bf 60 - 60 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 27 S 1 bf 61 - 61 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 28 S 1 bf 62 - 62 -2.072954395657 2.762352079608 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 29 P 1 bf 63 - 65 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 66 - 68 -2.072954395657 2.762352079608 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 3 bf 69 - 69 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 32 S 1 bf 70 - 70 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 33 S 1 bf 71 - 71 0.816911367463 2.940776280946 1.692778433249 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 34 P 1 bf 72 - 74 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 35 P 1 bf 75 - 77 0.816911367463 2.940776280946 1.692778433249 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 3 bf 78 - 78 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 37 S 1 bf 79 - 79 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 38 S 1 bf 80 - 80 0.816911367463 2.940776280946 -1.692778433249 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 39 P 1 bf 81 - 83 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 40 P 1 bf 84 - 86 0.816911367463 2.940776280946 -1.692778433249 + 0.1410000000D+00 0.1000000000D+01 + There are 62 symmetry adapted cartesian basis functions of A' symmetry. + There are 28 symmetry adapted cartesian basis functions of A" symmetry. + There are 58 symmetry adapted basis functions of A' symmetry. + There are 28 symmetry adapted basis functions of A" symmetry. + 86 basis functions, 168 primitive gaussians, 90 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:51:34 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 86 RedAO= T EigKep= 5.42D-04 NBF= 58 28 + NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 58 28 + Leave Link 302 at Fri Apr 5 15:51:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:51:34 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.486433364715 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') + (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Fri Apr 5 15:51:35 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10736985. + IVT= 44198 IEndB= 44198 NGot= 33554432 MDV= 26378937 + LenX= 26378937 LenY= 26370396 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.629973771830 + DIIS: error= 2.55D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.629973771830 IErMin= 1 ErrMin= 2.55D-02 + ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 + IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.483 Goal= None Shift= 0.000 + GapD= 0.483 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=1.14D-01 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.710564347173 Delta-E= -0.080590575343 Rises=F Damp=F + DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.710564347173 IErMin= 2 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.28D-01 + IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 + Coeff-Com: 0.234D+00 0.766D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.199D+00 0.801D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.46D-03 MaxDP=3.38D-02 DE=-8.06D-02 OVMax= 4.49D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.729134424729 Delta-E= -0.018570077555 Rises=F Damp=F + DIIS: error= 3.06D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.729134424729 IErMin= 3 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 1.89D-02 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: -0.253D-01 0.130D+00 0.896D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.245D-01 0.126D+00 0.899D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=3.70D-04 MaxDP=7.72D-03 DE=-1.86D-02 OVMax= 1.17D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.730223981724 Delta-E= -0.001089556995 Rises=F Damp=F + DIIS: error= 6.36D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.730223981724 IErMin= 4 ErrMin= 6.36D-04 + ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 8.85D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 + Coeff-Com: -0.544D-03-0.349D-01-0.930D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.541D-03-0.347D-01-0.924D-01 0.113D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=7.32D-05 MaxDP=1.00D-03 DE=-1.09D-03 OVMax= 2.44D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.730262177147 Delta-E= -0.000038195424 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.730262177147 IErMin= 5 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.62D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.127D-02-0.783D-02-0.523D-01-0.774D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.127D-02-0.783D-02-0.523D-01-0.773D-01 0.114D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=2.86D-05 MaxDP=5.44D-04 DE=-3.82D-05 OVMax= 8.83D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.730265399951 Delta-E= -0.000003222804 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.730265399951 IErMin= 6 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 + Coeff: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=7.39D-06 MaxDP=9.66D-05 DE=-3.22D-06 OVMax= 1.99D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.730265554106 Delta-E= -0.000000154155 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.730265554106 IErMin= 7 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 4.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 + Coeff-Com: 0.110D+01 + Coeff: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 + Coeff: 0.110D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=2.89D-05 DE=-1.54D-07 OVMax= 5.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.730265565751 Delta-E= -0.000000011645 Rises=F Damp=F + DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.730265565751 IErMin= 8 ErrMin= 1.88D-06 + ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 + Coeff-Com: -0.107D+00 0.119D+01 + Coeff: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 + Coeff: -0.107D+00 0.119D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=6.47D-07 MaxDP=8.17D-06 DE=-1.16D-08 OVMax= 2.38D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.730265566878 Delta-E= -0.000000001127 Rises=F Damp=F + DIIS: error= 3.99D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.730265566878 IErMin= 9 ErrMin= 3.99D-07 + ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 + Coeff-Com: -0.439D-01-0.301D+00 0.132D+01 + Coeff: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 + Coeff: -0.439D-01-0.301D+00 0.132D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=2.27D-06 DE=-1.13D-09 OVMax= 5.85D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.730265566936 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 7.08D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.730265566936 IErMin=10 ErrMin= 7.08D-08 + ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 + Coeff-Com: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 + Coeff: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 + Coeff: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=2.44D-08 MaxDP=3.27D-07 DE=-5.88D-11 OVMax= 7.97D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.730265566940 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.84D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.730265566940 IErMin=11 ErrMin= 2.84D-08 + ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 4.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 + Coeff-Com: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 + Coeff: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 + Coeff: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=8.07D-09 MaxDP=1.09D-07 DE=-3.41D-12 OVMax= 1.93D-07 + + SCF Done: E(ROHF) = -437.730265567 A.U. after 11 cycles + NFock= 11 Conv=0.81D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.375977579290D+02 PE=-1.152059838926D+03 EE= 2.206858909730D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:51:37 2019, MaxMem= 33554432 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.13D-06 + Largest core mixing into a valence orbital is 5.60D-06 + Largest valence mixing into a core orbital is 7.13D-06 + Largest core mixing into a valence orbital is 5.60D-06 + Range of M.O.s used for correlation: 2 86 + NBasis= 86 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 85 NOA= 12 NOB= 12 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.16086998D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16086998D+02 + + Singles contribution to E2= -0.3123567485D-14 + Leave Link 801 at Fri Apr 5 15:51:38 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 12 LenV= 33193421 + LASXX= 1678992 LTotXX= 1678992 LenRXX= 3459930 + LTotAB= 1780938 MaxLAS= 3540420 LenRXY= 0 + NonZer= 5138922 LenScr= 8257536 LnRSAI= 3540420 + LnScr1= 5898240 LExtra= 0 Total= 21156126 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 12 LenV= 33193421 + LASXX= 1678992 LTotXX= 1678992 LenRXX= 2991750 + LTotAB= 1312758 MaxLAS= 3540420 LenRXY= 0 + NonZer= 4670742 LenScr= 7340032 LnRSAI= 3540420 + LnScr1= 5898240 LExtra= 0 Total= 19770442 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1452107107D-01 E2= -0.3569354250D-01 + alpha-beta T2 = 0.9221263570D-01 E2= -0.2421556468D+00 + beta-beta T2 = 0.1452107107D-01 E2= -0.3569354250D-01 + ANorm= 0.1058893185D+01 + E2 = -0.3135427318D+00 EUMP2 = -0.43804380829870D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43773026557D+03 E(PMP2)= -0.43804380830D+03 + Leave Link 804 at Fri Apr 5 15:51:44 2019, MaxMem= 33554432 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10694217. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.38035058D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.7752866D-02 conv= 1.00D-05. + RLE energy= -0.3065440384 + E3= -0.30876578D-01 EROMP3= -0.43807468488D+03 + E4(SDQ)= -0.31495910D-02 ROMP4(SDQ)= -0.43807783447D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30638425 E(Corr)= -438.03664982 + NORM(A)= 0.10558952D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.9208710D-01 conv= 1.00D-05. + RLE energy= -0.3134171651 + DE(Corr)= -0.33673516 E(CORR)= -438.06700073 Delta=-3.04D-02 + NORM(A)= 0.10584843D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.0769600D-01 conv= 1.00D-05. + RLE energy= -0.3325022892 + DE(Corr)= -0.33856222 E(CORR)= -438.06882779 Delta=-1.83D-03 + NORM(A)= 0.10671329D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.9034252D-01 conv= 1.00D-05. + RLE energy= -0.3492477766 + DE(Corr)= -0.34341171 E(CORR)= -438.07367727 Delta=-4.85D-03 + NORM(A)= 0.10765416D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.1997438D-02 conv= 1.00D-05. + RLE energy= -0.3477288494 + DE(Corr)= -0.34807177 E(CORR)= -438.07833734 Delta=-4.66D-03 + NORM(A)= 0.10757328D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.8577942D-03 conv= 1.00D-05. + RLE energy= -0.3476680997 + DE(Corr)= -0.34767836 E(CORR)= -438.07794392 Delta= 3.93D-04 + NORM(A)= 0.10757127D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.9251428D-04 conv= 1.00D-05. + RLE energy= -0.3476674570 + DE(Corr)= -0.34766671 E(CORR)= -438.07793228 Delta= 1.16D-05 + NORM(A)= 0.10757156D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.1119759D-04 conv= 1.00D-05. + RLE energy= -0.3476672267 + DE(Corr)= -0.34766824 E(CORR)= -438.07793380 Delta=-1.53D-06 + NORM(A)= 0.10757146D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 9.9466559D-05 conv= 1.00D-05. + RLE energy= -0.3476672387 + DE(Corr)= -0.34766691 E(CORR)= -438.07793248 Delta= 1.33D-06 + NORM(A)= 0.10757150D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.7241359D-05 conv= 1.00D-05. + RLE energy= -0.3476671001 + DE(Corr)= -0.34766717 E(CORR)= -438.07793273 Delta=-2.55D-07 + NORM(A)= 0.10757149D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.1606315D-05 conv= 1.00D-05. + RLE energy= -0.3476670840 + DE(Corr)= -0.34766707 E(CORR)= -438.07793264 Delta= 9.35D-08 + NORM(A)= 0.10757149D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.2115614D-06 conv= 1.00D-05. + RLE energy= -0.3476670873 + DE(Corr)= -0.34766708 E(CORR)= -438.07793265 Delta=-1.15D-08 + NORM(A)= 0.10757149D+01 + CI/CC converged in 12 iterations to DelEn=-1.15D-08 Conv= 1.00D-07 ErrA1= 4.21D-06 Conv= 1.00D-05 + Largest amplitude= 2.60D-02 + Time for triples= 132.23 seconds. + T4(CCSD)= -0.11144766D-01 + T5(CCSD)= 0.24126187D-03 + CCSD(T)= -0.43808883616D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:57:11 2019, MaxMem= 33554432 cpu: 206.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908 + Alpha occ. eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114 + Alpha occ. eigenvalues -- -0.52676 -0.45871 -0.35725 + Alpha virt. eigenvalues -- 0.03498 0.04972 0.05842 0.06276 0.10284 + Alpha virt. eigenvalues -- 0.11919 0.13821 0.14356 0.16100 0.16257 + Alpha virt. eigenvalues -- 0.16997 0.21460 0.24789 0.26331 0.26595 + Alpha virt. eigenvalues -- 0.28381 0.33141 0.34424 0.37379 0.38412 + Alpha virt. eigenvalues -- 0.41913 0.43988 0.44699 0.48550 0.49354 + Alpha virt. eigenvalues -- 0.51913 0.55121 0.55368 0.57216 0.58931 + Alpha virt. eigenvalues -- 0.60731 0.61854 0.63625 0.64248 0.66382 + Alpha virt. eigenvalues -- 0.66707 0.69239 0.76116 0.77449 0.93034 + Alpha virt. eigenvalues -- 0.95889 0.97802 1.02861 1.08056 1.10376 + Alpha virt. eigenvalues -- 1.16212 1.16655 1.21375 1.23164 1.26057 + Alpha virt. eigenvalues -- 1.32666 1.39838 1.41846 1.42428 1.66584 + Alpha virt. eigenvalues -- 1.77868 1.79794 1.87004 1.89521 1.91226 + Alpha virt. eigenvalues -- 2.05421 2.06417 2.10466 2.20351 2.21183 + Alpha virt. eigenvalues -- 2.22154 2.39100 2.43676 2.50768 2.54256 + Alpha virt. eigenvalues -- 2.82735 2.91682 2.94175 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908 + 1 1 C 1S -0.00001 0.99764 -0.00015 0.00008 -0.00012 + 2 2S -0.00005 0.02059 -0.00030 -0.00022 0.00014 + 3 3S 0.00012 -0.02904 0.00112 0.00060 -0.00003 + 4 4S -0.00022 -0.01031 -0.00395 0.00036 -0.00010 + 5 5PX -0.00001 -0.00006 -0.00007 0.00003 0.00005 + 6 5PY 0.00002 -0.00039 0.00011 0.00014 -0.00023 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00021 0.00031 0.00324 -0.00013 -0.00051 + 9 6PY -0.00095 0.00300 -0.01260 0.00036 -0.00075 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00001 0.00003 -0.00051 -0.00002 -0.00026 + 12 7PY -0.00004 0.00111 -0.00012 -0.00031 -0.00007 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00018 0.00015 -0.00001 -0.00009 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00002 0.00031 0.00041 -0.00003 -0.00010 + 18 8D-2 -0.00001 0.00002 -0.00016 -0.00002 0.00001 + 19 9D 0 -0.00010 0.00035 -0.00127 -0.00021 -0.00016 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00032 0.00072 -0.00448 0.00009 -0.00011 + 23 9D-2 0.00002 -0.00008 0.00019 -0.00005 -0.00012 + 24 2 S 1S 1.00127 -0.00002 -0.27470 0.00023 0.00203 + 25 2S -0.00429 -0.00024 1.03808 -0.00065 -0.00729 + 26 3S 0.00127 -0.00053 0.04325 0.00061 0.00180 + 27 4S -0.00277 0.00420 -0.05002 -0.00303 -0.00273 + 28 5S -0.00042 0.00415 -0.00601 -0.00136 -0.00140 + 29 6PX 0.00005 -0.00001 0.00487 0.73987 0.66709 + 30 6PY 0.00005 -0.00006 0.00447 -0.66683 0.74005 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00004 0.00010 0.00194 0.00902 0.00730 + 33 7PY 0.00000 0.00037 0.00117 -0.00830 0.00832 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.00067 -0.00120 -0.01356 -0.00355 -0.00182 + 36 8PY -0.00081 0.00517 -0.01155 0.00200 -0.00154 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00008 -0.00032 -0.00150 -0.00014 -0.00018 + 39 9PY -0.00001 0.00110 -0.00006 -0.00022 -0.00017 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.00001 -0.00011 -0.00059 -0.00002 -0.00033 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00004 -0.00005 0.00049 0.00086 -0.00011 + 45 10D-2 -0.00001 -0.00003 -0.00019 0.00001 0.00058 + 46 11D 0 0.00025 -0.00055 0.00451 0.00027 0.00053 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00008 -0.00175 0.00048 -0.00144 -0.00001 + 50 11D-2 0.00001 0.00023 0.00029 0.00010 -0.00068 + 51 3 H 1S 0.00002 -0.00005 0.00057 0.00054 0.00049 + 52 2S 0.00124 0.00250 0.02419 0.00464 0.00199 + 53 3S 0.00008 0.00032 0.00120 -0.00007 0.00022 + 54 4PX 0.00005 0.00005 0.00077 -0.00008 -0.00025 + 55 4PY 0.00001 -0.00006 0.00008 -0.00004 0.00001 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00050 -0.00087 -0.00924 -0.00143 -0.00046 + 58 5PY 0.00012 0.00001 0.00227 0.00011 0.00051 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00001 0.00040 0.00011 -0.00004 0.00001 + 61 2S 0.00078 0.00732 0.01169 -0.00119 -0.00090 + 62 3S -0.00003 0.00058 -0.00101 0.00001 -0.00024 + 63 4PX -0.00001 -0.00023 -0.00010 0.00000 0.00001 + 64 4PY 0.00002 0.00003 0.00019 0.00004 0.00001 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00020 0.00218 0.00298 -0.00043 -0.00034 + 67 5PY -0.00009 -0.00109 -0.00172 0.00033 0.00012 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00001 0.00041 -0.00022 0.00002 0.00005 + 70 2S 0.00027 0.00700 0.00394 -0.00021 0.00126 + 71 3S 0.00006 0.00070 0.00107 0.00014 0.00020 + 72 4PX 0.00000 0.00010 -0.00001 0.00000 -0.00001 + 73 4PY 0.00002 0.00006 0.00023 0.00003 -0.00005 + 74 4PZ 0.00000 0.00018 -0.00006 0.00001 -0.00003 + 75 5PX 0.00000 -0.00092 0.00001 -0.00003 -0.00015 + 76 5PY -0.00004 -0.00115 -0.00081 0.00019 -0.00028 + 77 5PZ -0.00004 -0.00170 -0.00062 0.00018 -0.00026 + 78 6 H 1S -0.00001 0.00041 -0.00022 0.00002 0.00005 + 79 2S 0.00027 0.00700 0.00394 -0.00021 0.00126 + 80 3S 0.00006 0.00070 0.00107 0.00014 0.00020 + 81 4PX 0.00000 0.00010 -0.00001 0.00000 -0.00001 + 82 4PY 0.00002 0.00006 0.00023 0.00003 -0.00005 + 83 4PZ 0.00000 -0.00018 0.00006 -0.00001 0.00003 + 84 5PX 0.00000 -0.00092 0.00001 -0.00003 -0.00015 + 85 5PY -0.00004 -0.00115 -0.00081 0.00019 -0.00028 + 86 5PZ 0.00004 0.00170 0.00062 -0.00018 0.00026 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114 + 1 1 C 1S 0.00000 -0.14165 0.12097 -0.00620 0.00000 + 2 2S 0.00000 0.27838 -0.25120 0.01517 0.00000 + 3 3S 0.00000 0.16551 -0.12089 -0.02771 0.00000 + 4 4S 0.00000 0.02585 -0.00754 -0.00442 0.00000 + 5 5PX 0.00000 -0.00138 0.01342 0.35559 0.00000 + 6 5PY 0.00000 -0.05091 -0.12120 0.10816 0.00000 + 7 5PZ 0.00003 0.00000 0.00000 0.00000 0.42462 + 8 6PX 0.00000 0.00624 0.00421 0.13660 0.00000 + 9 6PY 0.00000 -0.10974 0.01381 0.05508 0.00000 + 10 6PZ -0.00023 0.00000 0.00000 0.00000 0.14210 + 11 7PX 0.00000 0.00872 -0.00208 0.00329 0.00000 + 12 7PY 0.00000 -0.02772 0.01527 0.01409 0.00000 + 13 7PZ -0.00004 0.00000 0.00000 0.00000 -0.01170 + 14 8D 0 0.00000 -0.00850 -0.00597 0.02130 0.00000 + 15 8D+1 -0.00002 0.00000 0.00000 0.00000 0.02068 + 16 8D-1 -0.00005 0.00000 0.00000 0.00000 0.00842 + 17 8D+2 0.00000 -0.01467 -0.01101 -0.00420 0.00000 + 18 8D-2 0.00000 0.00030 -0.00154 0.00173 0.00000 + 19 9D 0 0.00000 -0.01839 0.01141 -0.01102 0.00000 + 20 9D+1 -0.00010 0.00000 0.00000 0.00000 -0.01427 + 21 9D-1 0.00028 0.00000 0.00000 0.00000 -0.03001 + 22 9D+2 0.00000 -0.01310 0.01505 0.01296 0.00000 + 23 9D-2 0.00000 -0.00481 -0.00709 -0.02457 0.00000 + 24 2 S 1S 0.00000 0.05001 0.05117 -0.01070 0.00000 + 25 2S 0.00000 -0.18712 -0.19025 0.03783 0.00000 + 26 3S 0.00000 0.31190 0.32816 -0.07588 0.00000 + 27 4S 0.00000 0.26855 0.35638 -0.06147 0.00000 + 28 5S 0.00000 -0.02987 0.03374 0.03013 0.00000 + 29 6PX 0.00000 -0.01574 -0.03461 -0.10479 0.00000 + 30 6PY 0.00000 -0.04213 0.02943 0.02986 0.00000 + 31 6PZ 0.99692 0.00000 0.00000 0.00000 -0.05672 + 32 7PX 0.00000 0.02529 0.06651 0.22645 0.00000 + 33 7PY 0.00000 0.08359 -0.06265 -0.06507 0.00000 + 34 7PZ 0.00919 0.00000 0.00000 0.00000 0.12832 + 35 8PX 0.00000 0.03249 0.00900 0.15104 0.00000 + 36 8PY 0.00000 -0.00901 -0.00194 -0.01949 0.00000 + 37 8PZ 0.00016 0.00000 0.00000 0.00000 0.07098 + 38 9PX 0.00000 0.00904 -0.00666 -0.00598 0.00000 + 39 9PY 0.00000 -0.01442 0.01070 0.01894 0.00000 + 40 9PZ -0.00010 0.00000 0.00000 0.00000 -0.00045 + 41 10D 0 0.00000 -0.01810 -0.00329 -0.00664 0.00000 + 42 10D+1 0.00032 0.00000 0.00000 0.00000 0.00268 + 43 10D-1 0.00035 0.00000 0.00000 0.00000 0.02631 + 44 10D+2 0.00000 -0.01961 0.02563 0.03541 0.00000 + 45 10D-2 0.00000 -0.00098 -0.00314 0.01729 0.00000 + 46 11D 0 0.00000 0.00445 0.00360 -0.00404 0.00000 + 47 11D+1 -0.00022 0.00000 0.00000 0.00000 0.00753 + 48 11D-1 -0.00009 0.00000 0.00000 0.00000 -0.00793 + 49 11D+2 0.00000 0.01145 -0.00975 0.00689 0.00000 + 50 11D-2 0.00000 0.00265 -0.00151 0.00358 0.00000 + 51 3 H 1S 0.00000 0.11220 0.17764 0.17617 0.00000 + 52 2S 0.00000 -0.05126 0.04571 0.01381 0.00000 + 53 3S 0.00000 -0.01383 0.01295 0.01432 0.00000 + 54 4PX 0.00000 -0.01735 -0.02085 -0.01119 0.00000 + 55 4PY 0.00000 0.00264 0.00194 0.00041 0.00000 + 56 4PZ 0.00004 0.00000 0.00000 0.00000 0.00293 + 57 5PX 0.00000 0.02447 -0.00404 0.01352 0.00000 + 58 5PY 0.00000 -0.01155 0.00094 -0.01378 0.00000 + 59 5PZ 0.00001 0.00000 0.00000 0.00000 -0.00157 + 60 4 H 1S 0.00000 0.12817 -0.16403 -0.26230 0.00000 + 61 2S 0.00000 0.03290 -0.06580 -0.14392 0.00000 + 62 3S 0.00000 0.01999 -0.00851 -0.01378 0.00000 + 63 4PX 0.00000 0.01840 -0.01948 -0.01251 0.00000 + 64 4PY 0.00000 -0.00574 0.00170 0.00920 0.00000 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.01324 + 66 5PX 0.00000 0.01044 -0.01700 -0.01795 0.00000 + 67 5PY 0.00000 0.00627 -0.00012 -0.01089 0.00000 + 68 5PZ -0.00006 0.00000 0.00000 0.00000 -0.00283 + 69 5 H 1S 0.00005 0.12586 -0.15867 0.17824 0.30562 + 70 2S 0.00010 0.03942 -0.05883 0.09300 0.20167 + 71 3S 0.00012 0.00130 -0.00577 -0.00414 0.02440 + 72 4PX 0.00000 -0.00826 0.00915 0.00328 -0.01287 + 73 4PY -0.00003 -0.00673 0.00391 -0.00208 -0.00893 + 74 4PZ -0.00001 -0.01423 0.01631 -0.01418 -0.01119 + 75 5PX 0.00005 -0.00950 0.00758 -0.01222 -0.01315 + 76 5PY -0.00017 0.00793 0.00696 -0.00198 -0.00062 + 77 5PZ 0.00003 -0.00887 0.01048 -0.01280 -0.03359 + 78 6 H 1S -0.00005 0.12586 -0.15867 0.17824 -0.30562 + 79 2S -0.00010 0.03942 -0.05883 0.09300 -0.20167 + 80 3S -0.00012 0.00130 -0.00577 -0.00414 -0.02440 + 81 4PX 0.00000 -0.00826 0.00915 0.00328 0.01287 + 82 4PY 0.00003 -0.00673 0.00391 -0.00208 0.00893 + 83 4PZ -0.00001 0.01423 -0.01631 0.01418 -0.01119 + 84 5PX -0.00005 -0.00950 0.00758 -0.01222 0.01315 + 85 5PY 0.00017 0.00793 0.00696 -0.00198 0.00062 + 86 5PZ 0.00003 0.00887 -0.01048 0.01280 -0.03359 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.52676 -0.45871 -0.35725 0.03498 0.04972 + 1 1 C 1S 0.00534 -0.01456 0.00000 -0.03415 0.01718 + 2 2S -0.00740 0.02268 0.00000 0.03580 -0.01912 + 3 3S -0.07680 0.09951 0.00000 0.92216 -0.37423 + 4 4S 0.02585 -0.01589 0.00000 3.47381 -1.65754 + 5 5PX -0.23510 -0.09967 0.00000 0.00296 0.02930 + 6 5PY 0.25521 -0.24422 0.00000 0.02742 0.01977 + 7 5PZ 0.00000 0.00000 -0.11180 0.00000 0.00000 + 8 6PX -0.06353 -0.00905 0.00000 -0.01659 0.22324 + 9 6PY 0.20208 -0.22761 0.00000 0.32426 -0.05204 + 10 6PZ 0.00000 0.00000 -0.00615 0.00000 0.00000 + 11 7PX -0.00385 0.01276 0.00000 0.14689 0.94187 + 12 7PY 0.01559 -0.02312 0.00000 0.04915 -0.22123 + 13 7PZ 0.00000 0.00000 -0.00083 0.00000 0.00000 + 14 8D 0 -0.00078 -0.01696 0.00000 0.00365 0.00172 + 15 8D+1 0.00000 0.00000 -0.00892 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.02662 0.00000 0.00000 + 17 8D+2 0.02830 -0.01274 0.00000 0.00060 -0.00470 + 18 8D-2 -0.01126 -0.01192 0.00000 0.00076 -0.00055 + 19 9D 0 0.02648 -0.01040 0.00000 0.02787 0.00545 + 20 9D+1 0.00000 0.00000 0.01292 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.00840 0.00000 0.00000 + 22 9D+2 0.00325 -0.02231 0.00000 0.09162 -0.01225 + 23 9D-2 0.00328 0.00097 0.00000 0.01011 0.01022 + 24 2 S 1S -0.00629 -0.02383 0.00000 0.00412 0.00644 + 25 2S 0.02469 0.09498 0.00000 -0.02333 -0.03096 + 26 3S -0.04132 -0.15444 0.00000 0.01653 0.03427 + 27 4S -0.06980 -0.33901 0.00000 0.24736 0.30522 + 28 5S -0.04195 -0.07161 0.00000 0.44263 1.71927 + 29 6PX -0.10472 -0.13465 0.00000 -0.01592 -0.02430 + 30 6PY 0.11698 -0.15016 0.00000 0.02111 -0.00424 + 31 6PZ 0.00000 0.00000 -0.24162 0.00000 0.00000 + 32 7PX 0.23095 0.30181 0.00000 0.02972 0.05221 + 33 7PY -0.26049 0.34074 0.00000 -0.05041 0.00404 + 34 7PZ 0.00000 0.00000 0.56439 0.00000 0.00000 + 35 8PX 0.10042 0.25177 0.00000 0.25462 0.34903 + 36 8PY -0.11648 0.18443 0.00000 0.05658 0.03909 + 37 8PZ 0.00000 0.00000 0.51427 0.00000 0.00000 + 38 9PX -0.01255 0.01771 0.00000 0.24396 0.77396 + 39 9PY 0.00329 0.01018 0.00000 -0.19362 -0.11168 + 40 9PZ 0.00000 0.00000 0.06934 0.00000 0.00000 + 41 10D 0 -0.00207 -0.03709 0.00000 -0.00239 0.00582 + 42 10D+1 0.00000 0.00000 0.01019 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 44 10D+2 0.07222 -0.01001 0.00000 -0.01003 0.00362 + 45 10D-2 -0.02524 -0.00346 0.00000 -0.00429 0.00426 + 46 11D 0 -0.00146 -0.00874 0.00000 -0.07451 -0.05214 + 47 11D+1 0.00000 0.00000 0.00213 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00283 0.00000 0.00000 + 49 11D+2 -0.00939 0.01843 0.00000 -0.00763 0.09702 + 50 11D-2 -0.00257 0.00636 0.00000 0.02489 -0.00142 + 51 3 H 1S 0.26864 0.17974 0.00000 -0.00945 0.00367 + 52 2S 0.20966 0.04758 0.00000 -0.47166 -0.73629 + 53 3S 0.02975 0.00243 0.00000 -0.68150 -2.63770 + 54 4PX -0.01881 -0.01198 0.00000 -0.00388 -0.00808 + 55 4PY -0.00201 0.01053 0.00000 -0.00191 0.00347 + 56 4PZ 0.00000 0.00000 0.01839 0.00000 0.00000 + 57 5PX -0.03381 0.01568 0.00000 0.12319 0.23615 + 58 5PY 0.00955 -0.00071 0.00000 -0.09085 -0.06239 + 59 5PZ 0.00000 0.00000 0.02099 0.00000 0.00000 + 60 4 H 1S 0.27647 0.05267 0.00000 0.00577 -0.00455 + 61 2S 0.21066 0.12549 0.00000 -0.69867 0.58604 + 62 3S -0.00597 0.02982 0.00000 -0.55175 3.16876 + 63 4PX 0.01540 0.00098 0.00000 0.00231 -0.00069 + 64 4PY -0.00064 -0.00736 0.00000 -0.00172 0.00337 + 65 4PZ 0.00000 0.00000 -0.00359 0.00000 0.00000 + 66 5PX 0.03770 0.02836 0.00000 -0.13667 0.13916 + 67 5PY -0.02332 -0.00052 0.00000 0.06872 -0.03832 + 68 5PZ 0.00000 0.00000 0.00666 0.00000 0.00000 + 69 5 H 1S -0.02179 -0.11210 -0.11567 0.00654 -0.00013 + 70 2S -0.07515 -0.07371 -0.16666 -0.71355 0.03022 + 71 3S -0.00684 -0.00875 -0.02280 -1.21513 -0.32638 + 72 4PX -0.00695 0.00063 0.00275 -0.00020 0.00104 + 73 4PY 0.00725 -0.00252 0.00320 -0.00232 0.00092 + 74 4PZ 0.00065 0.00808 0.00207 -0.00008 -0.00007 + 75 5PX 0.01589 0.00525 0.01117 0.04345 -0.05089 + 76 5PY -0.00097 0.01611 0.01332 0.08717 0.03939 + 77 5PZ 0.01022 0.01080 0.02711 0.12766 0.00553 + 78 6 H 1S -0.02179 -0.11210 0.11567 0.00654 -0.00013 + 79 2S -0.07515 -0.07371 0.16666 -0.71355 0.03022 + 80 3S -0.00684 -0.00875 0.02280 -1.21513 -0.32638 + 81 4PX -0.00695 0.00063 -0.00275 -0.00020 0.00104 + 82 4PY 0.00725 -0.00252 -0.00320 -0.00232 0.00092 + 83 4PZ -0.00065 -0.00808 0.00207 0.00008 0.00007 + 84 5PX 0.01589 0.00525 -0.01117 0.04345 -0.05089 + 85 5PY -0.00097 0.01611 -0.01332 0.08717 0.03939 + 86 5PZ -0.01022 -0.01080 0.02711 -0.12766 -0.00553 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.05842 0.06276 0.10284 0.11919 0.13821 + 1 1 C 1S 0.00000 -0.00979 0.01928 -0.01857 0.00836 + 2 2S 0.00000 0.01096 -0.03877 0.06091 -0.02473 + 3 3S 0.00000 0.15355 -0.05555 -0.04902 0.29785 + 4 4S 0.00000 1.76926 -4.54643 -0.55894 1.29896 + 5 5PX 0.00000 0.05875 0.01384 0.02188 -0.04981 + 6 5PY 0.00000 -0.02059 0.05487 -0.08618 -0.01368 + 7 5PZ -0.06336 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.23665 0.17061 -0.30679 0.82511 + 9 6PY 0.00000 -0.08434 0.41569 0.07557 0.69227 + 10 6PZ -0.36242 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 1.54993 0.88046 -1.14711 3.05483 + 12 7PY 0.00000 -0.49084 3.47628 1.77503 1.90723 + 13 7PZ -1.98556 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00530 -0.00332 -0.00817 -0.00675 + 15 8D+1 -0.00304 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00450 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00344 -0.00821 -0.00772 -0.00025 + 18 8D-2 0.00000 -0.00268 0.00445 -0.00778 0.00294 + 19 9D 0 0.00000 -0.07071 0.04165 -0.00638 0.16361 + 20 9D+1 0.03677 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.04585 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00109 0.09934 0.00286 0.03210 + 23 9D-2 0.00000 0.05877 0.06954 -0.07211 0.11220 + 24 2 S 1S 0.00000 -0.00845 0.00753 0.00251 0.00037 + 25 2S 0.00000 0.03034 -0.03959 -0.02033 -0.00257 + 26 3S 0.00000 -0.06179 0.03624 0.00084 0.00097 + 27 4S 0.00000 -0.18452 0.31862 0.27021 -0.01874 + 28 5S 0.00000 -2.09588 5.44405 1.16737 0.16772 + 29 6PX 0.00000 0.00493 0.03972 -0.02057 -0.00041 + 30 6PY 0.00000 0.00078 -0.01502 -0.00026 -0.02404 + 31 6PZ 0.01582 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00846 -0.10166 0.05095 0.00982 + 33 7PY 0.00000 -0.00058 0.03089 0.00742 0.04892 + 34 7PZ -0.04068 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 -0.13306 0.14051 0.04413 -0.40776 + 36 8PY 0.00000 -0.08074 0.33066 0.07303 0.56171 + 37 8PZ -0.01474 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 -0.46895 -0.36351 0.71981 -2.29215 + 39 9PY 0.00000 -0.52072 3.40624 -0.80886 0.09775 + 40 9PZ 0.21518 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 -0.01404 0.01350 -0.02071 -0.04169 + 42 10D+1 0.00770 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.01313 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00119 0.03360 -0.07647 0.01963 + 45 10D-2 0.00000 0.00556 -0.00796 0.00400 0.01608 + 46 11D 0 0.00000 0.05847 -0.12848 0.03314 0.03173 + 47 11D+1 -0.01956 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.01852 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00106 -0.04881 0.04465 -0.22846 + 50 11D-2 0.00000 0.03306 0.03124 -0.05423 -0.00569 + 51 3 H 1S 0.00000 0.01652 0.02025 -0.07072 0.05129 + 52 2S 0.00000 0.28327 -0.62848 -0.21705 1.26446 + 53 3S 0.00000 1.18977 3.12041 0.31909 1.53167 + 54 4PX 0.00000 0.00744 0.01301 -0.00371 -0.00793 + 55 4PY 0.00000 0.00117 0.00036 -0.01300 0.00916 + 56 4PZ 0.00304 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -0.11580 0.12258 -0.01790 -0.24492 + 58 5PY 0.00000 -0.04405 -0.05371 0.11160 0.01944 + 59 5PZ 0.00116 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.01011 -0.01371 -0.03487 0.04405 + 61 2S 0.00000 0.19539 0.25662 -0.55058 1.28726 + 62 3S 0.00000 4.06230 1.55227 -0.68377 1.77476 + 63 4PX 0.00000 -0.00590 0.00307 -0.00557 0.01052 + 64 4PY 0.00000 0.00242 0.00564 0.00840 -0.00427 + 65 4PZ -0.00465 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.08980 0.02979 -0.10001 0.18493 + 67 5PY 0.00000 -0.02713 -0.01491 -0.14114 -0.18456 + 68 5PZ 0.14137 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00641 0.01004 -0.00503 -0.02233 -0.04522 + 70 2S 0.42664 -0.22294 -0.25286 0.44180 -1.39831 + 71 3S 4.40950 -2.36795 -2.57573 0.05392 -2.16872 + 72 4PX 0.00354 0.00277 0.00064 -0.00352 0.00755 + 73 4PY 0.00325 -0.00346 0.00265 0.00462 0.00929 + 74 4PZ 0.00230 -0.00221 -0.00273 -0.00649 0.00694 + 75 5PX -0.11040 -0.07335 0.00098 0.02014 0.04856 + 76 5PY -0.04820 -0.00056 0.02071 -0.20397 -0.01264 + 77 5PZ -0.06192 0.10359 0.11789 -0.09974 0.28929 + 78 6 H 1S 0.00641 0.01004 -0.00503 -0.02233 -0.04522 + 79 2S -0.42664 -0.22294 -0.25286 0.44180 -1.39831 + 80 3S -4.40950 -2.36795 -2.57573 0.05392 -2.16872 + 81 4PX -0.00354 0.00277 0.00064 -0.00352 0.00755 + 82 4PY -0.00325 -0.00346 0.00265 0.00462 0.00929 + 83 4PZ 0.00230 0.00221 0.00273 0.00649 -0.00694 + 84 5PX 0.11040 -0.07335 0.00098 0.02014 0.04856 + 85 5PY 0.04820 -0.00056 0.02071 -0.20397 -0.01264 + 86 5PZ -0.06192 -0.10359 -0.11789 0.09974 -0.28929 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.14356 0.16100 0.16257 0.16997 0.21460 + 1 1 C 1S 0.00000 0.00000 0.04652 0.01551 -0.02256 + 2 2S 0.00000 0.00000 -0.21315 -0.13129 0.12819 + 3 3S 0.00000 0.00000 1.54370 1.43321 -0.77380 + 4 4S 0.00000 0.00000 7.22496 6.90366 -6.49969 + 5 5PX 0.00000 0.00000 0.06550 -0.06773 0.04228 + 6 5PY 0.00000 0.00000 0.03441 -0.07837 -0.03766 + 7 5PZ -0.05021 0.09403 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.91628 0.64093 -0.34907 + 9 6PY 0.00000 0.00000 0.88826 0.34840 0.23138 + 10 6PZ 0.38303 -1.52549 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -2.65773 1.96040 -1.18667 + 12 7PY 0.00000 0.00000 0.52220 -1.39425 1.89466 + 13 7PZ 2.27573 -4.29471 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00760 0.00866 0.00224 + 15 8D+1 -0.00059 0.01293 0.00000 0.00000 0.00000 + 16 8D-1 -0.00441 -0.00976 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00073 0.01081 0.00372 + 18 8D-2 0.00000 0.00000 0.00081 0.01370 0.02793 + 19 9D 0 0.00000 0.00000 -0.05987 0.20540 0.05794 + 20 9D+1 0.02532 -0.33180 0.00000 0.00000 0.00000 + 21 9D-1 0.09493 -0.18283 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.29588 0.04202 0.12990 + 23 9D-2 0.00000 0.00000 -0.10877 0.10610 -0.21813 + 24 2 S 1S 0.00000 0.00000 -0.00142 -0.01210 -0.02526 + 25 2S 0.00000 0.00000 -0.00807 0.00444 0.07250 + 26 3S 0.00000 0.00000 -0.03129 -0.15027 -0.21469 + 27 4S 0.00000 0.00000 0.18822 0.64866 0.26611 + 28 5S 0.00000 0.00000 -1.28463 -0.16126 6.85416 + 29 6PX 0.00000 0.00000 0.00080 0.04919 0.08600 + 30 6PY 0.00000 0.00000 -0.05769 -0.00456 -0.00748 + 31 6PZ -0.05278 -0.03851 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 -0.00518 -0.13359 -0.21750 + 33 7PY 0.00000 0.00000 0.13252 0.01264 -0.00396 + 34 7PZ 0.10379 0.07544 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.01150 0.65115 0.36994 + 36 8PY 0.00000 0.00000 0.57732 0.00919 0.49792 + 37 8PZ 0.38408 0.31111 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 -0.39410 2.02416 0.34842 + 39 9PY 0.00000 0.00000 -0.40082 -1.88546 1.45986 + 40 9PZ -2.05461 0.12545 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.01366 0.02263 -0.03856 + 42 10D+1 0.00704 0.03208 0.00000 0.00000 0.00000 + 43 10D-1 0.03345 0.00464 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.05663 -0.02811 0.02818 + 45 10D-2 0.00000 0.00000 0.00276 -0.01995 -0.02074 + 46 11D 0 0.00000 0.00000 -0.03254 -0.19636 -0.28979 + 47 11D+1 -0.05212 -0.02239 0.00000 0.00000 0.00000 + 48 11D-1 -0.05757 0.02754 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 -0.11787 0.26843 0.10896 + 50 11D-2 0.00000 0.00000 0.01825 0.03361 -0.13164 + 51 3 H 1S 0.00000 0.00000 0.04851 -0.01288 0.18508 + 52 2S 0.00000 0.00000 0.42213 -2.21233 -0.90266 + 53 3S 0.00000 0.00000 0.92350 -3.34306 -0.83123 + 54 4PX 0.00000 0.00000 -0.00082 0.01736 0.00074 + 55 4PY 0.00000 0.00000 0.00145 0.00112 -0.00795 + 56 4PZ -0.00559 -0.00273 0.00000 0.00000 0.00000 + 57 5PX 0.00000 0.00000 0.00440 0.65147 0.90428 + 58 5PY 0.00000 0.00000 0.00792 -0.23661 -0.11106 + 59 5PZ 0.07015 0.13073 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 0.00000 -0.07286 0.03151 -0.06712 + 61 2S 0.00000 0.00000 -3.71069 0.36318 -0.39950 + 62 3S 0.00000 0.00000 -4.89391 2.92560 -1.38020 + 63 4PX 0.00000 0.00000 -0.03217 -0.00491 0.00722 + 64 4PY 0.00000 0.00000 0.00656 -0.00084 -0.01155 + 65 4PZ 0.00293 -0.00455 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00000 -0.79814 0.10408 -0.12118 + 67 5PY 0.00000 0.00000 0.25512 -0.07339 -0.18755 + 68 5PZ -0.12511 0.01939 0.00000 0.00000 0.00000 + 69 5 H 1S -0.04580 0.07630 0.02603 -0.01828 0.01377 + 70 2S -0.76989 2.95591 -0.69451 -2.20647 1.01457 + 71 3S -0.76049 4.82882 0.29273 -1.57141 1.01683 + 72 4PX 0.00361 -0.00511 0.00438 0.01340 -0.00467 + 73 4PY 0.00687 -0.00476 0.00549 0.00039 -0.00563 + 74 4PZ 0.00937 -0.01646 0.01417 0.02164 -0.00850 + 75 5PX 0.08184 -0.28187 0.13874 0.17026 -0.00453 + 76 5PY -0.02018 -0.37000 0.03418 0.28070 -0.05681 + 77 5PZ 0.03176 -0.49964 0.14076 0.41337 -0.28729 + 78 6 H 1S 0.04580 -0.07630 0.02603 -0.01828 0.01377 + 79 2S 0.76989 -2.95591 -0.69451 -2.20647 1.01457 + 80 3S 0.76049 -4.82882 0.29273 -1.57141 1.01683 + 81 4PX -0.00361 0.00511 0.00438 0.01340 -0.00467 + 82 4PY -0.00687 0.00476 0.00549 0.00039 -0.00563 + 83 4PZ 0.00937 -0.01646 -0.01417 -0.02164 0.00850 + 84 5PX -0.08184 0.28187 0.13874 0.17026 -0.00453 + 85 5PY 0.02018 0.37000 0.03418 0.28070 -0.05681 + 86 5PZ 0.03176 -0.49964 -0.14076 -0.41337 0.28729 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.24789 0.26331 0.26595 0.28381 0.33141 + 1 1 C 1S -0.02777 0.00000 0.00863 0.02015 0.00000 + 2 2S 0.05181 0.00000 0.02184 -0.02075 0.00000 + 3 3S 0.99407 0.00000 -0.65851 -0.84041 0.00000 + 4 4S -3.92079 0.00000 -4.63186 -4.15316 0.00000 + 5 5PX 0.05254 0.00000 -0.19836 0.11583 0.00000 + 6 5PY -0.26531 0.00000 0.12124 0.23025 0.00000 + 7 5PZ 0.00000 0.22764 0.00000 0.00000 -0.13473 + 8 6PX -0.16950 0.00000 -0.49721 0.11062 0.00000 + 9 6PY 0.74098 0.00000 0.07274 -0.35997 0.00000 + 10 6PZ 0.00000 0.39824 0.00000 0.00000 -0.51733 + 11 7PX 0.29818 0.00000 1.41514 -0.16330 0.00000 + 12 7PY 3.38297 0.00000 1.75203 0.46215 0.00000 + 13 7PZ 0.00000 -1.42306 0.00000 0.00000 -1.03899 + 14 8D 0 0.01422 0.00000 0.03282 -0.03240 0.00000 + 15 8D+1 0.00000 -0.04794 0.00000 0.00000 -0.00919 + 16 8D-1 0.00000 0.00387 0.00000 0.00000 0.06271 + 17 8D+2 0.02017 0.00000 -0.03205 0.00103 0.00000 + 18 8D-2 -0.01776 0.00000 -0.00276 -0.03458 0.00000 + 19 9D 0 0.10430 0.00000 -0.39695 0.01735 0.00000 + 20 9D+1 0.00000 0.47434 0.00000 0.00000 0.26229 + 21 9D-1 0.00000 -0.23998 0.00000 0.00000 -0.67474 + 22 9D+2 0.39520 0.00000 0.21080 -0.24866 0.00000 + 23 9D-2 0.08204 0.00000 0.28809 0.08429 0.00000 + 24 2 S 1S -0.01809 0.00000 -0.00015 0.00504 0.00000 + 25 2S 0.04421 0.00000 -0.01650 -0.01819 0.00000 + 26 3S -0.16562 0.00000 -0.02718 0.03826 0.00000 + 27 4S -0.00491 0.00000 0.37428 0.29744 0.00000 + 28 5S 8.07676 0.00000 5.82872 4.70099 0.00000 + 29 6PX -0.07207 0.00000 -0.03134 -0.00995 0.00000 + 30 6PY 0.09230 0.00000 -0.05561 -0.07001 0.00000 + 31 6PZ 0.00000 -0.00780 0.00000 0.00000 -0.04016 + 32 7PX 0.13704 0.00000 0.03402 -0.00585 0.00000 + 33 7PY -0.23496 0.00000 0.10752 0.17049 0.00000 + 34 7PZ 0.00000 0.01358 0.00000 0.00000 0.09265 + 35 8PX 1.00548 0.00000 1.26665 1.09244 0.00000 + 36 8PY 0.43185 0.00000 0.49342 -0.24087 0.00000 + 37 8PZ 0.00000 0.07134 0.00000 0.00000 0.15997 + 38 9PX -0.93580 0.00000 -0.37885 0.87401 0.00000 + 39 9PY 3.24103 0.00000 1.76853 0.39206 0.00000 + 40 9PZ 0.00000 0.23861 0.00000 0.00000 0.39312 + 41 10D 0 0.01386 0.00000 0.05880 0.07444 0.00000 + 42 10D+1 0.00000 -0.05672 0.00000 0.00000 -0.06942 + 43 10D-1 0.00000 0.02801 0.00000 0.00000 -0.08291 + 44 10D+2 -0.08668 0.00000 0.00655 0.02985 0.00000 + 45 10D-2 0.03418 0.00000 -0.01942 0.10598 0.00000 + 46 11D 0 -0.29516 0.00000 0.04869 -0.01136 0.00000 + 47 11D+1 0.00000 -0.16516 0.00000 0.00000 -0.08399 + 48 11D-1 0.00000 0.00631 0.00000 0.00000 -0.45098 + 49 11D+2 -0.35129 0.00000 0.16716 0.51207 0.00000 + 50 11D-2 0.02967 0.00000 0.06919 -0.09928 0.00000 + 51 3 H 1S -0.13552 0.00000 -0.02584 -0.09659 0.00000 + 52 2S -1.52567 0.00000 -2.09790 -2.57610 0.00000 + 53 3S 1.89506 0.00000 0.68514 -1.07172 0.00000 + 54 4PX 0.00419 0.00000 0.00860 0.00704 0.00000 + 55 4PY -0.01337 0.00000 -0.00263 0.00639 0.00000 + 56 4PZ 0.00000 0.00530 0.00000 0.00000 0.00675 + 57 5PX 0.20618 0.00000 0.50013 0.71100 0.00000 + 58 5PY -0.10526 0.00000 -0.29683 0.46307 0.00000 + 59 5PZ 0.00000 -0.35752 0.00000 0.00000 -0.49083 + 60 4 H 1S 0.03557 0.00000 -0.09642 0.10822 0.00000 + 61 2S -1.14119 0.00000 -0.87620 1.33217 0.00000 + 62 3S -0.96823 0.00000 2.24346 -0.13900 0.00000 + 63 4PX -0.00436 0.00000 0.01132 0.00050 0.00000 + 64 4PY -0.01722 0.00000 0.00799 0.00706 0.00000 + 65 4PZ 0.00000 0.00493 0.00000 0.00000 0.00272 + 66 5PX -0.48227 0.00000 0.31191 0.03038 0.00000 + 67 5PY 0.31428 0.00000 0.27847 0.39520 0.00000 + 68 5PZ 0.00000 0.71740 0.00000 0.00000 0.33936 + 69 5 H 1S -0.03713 -0.07320 0.03514 -0.06355 0.09036 + 70 2S -0.70342 -0.97023 0.83574 0.42746 1.15776 + 71 3S -1.28122 2.24499 -1.48726 0.66823 0.47104 + 72 4PX 0.00533 -0.00395 -0.00394 -0.00155 -0.00114 + 73 4PY -0.01530 0.00353 -0.00133 0.00615 0.00219 + 74 4PZ 0.00736 -0.00151 0.00234 -0.00988 0.00054 + 75 5PX 0.01850 -0.44487 -0.52914 0.00737 -0.30091 + 76 5PY -0.02955 0.16791 -0.05968 -0.16312 0.83226 + 77 5PZ 0.20361 -0.00650 0.20505 -0.39171 -0.04361 + 78 6 H 1S -0.03713 0.07320 0.03514 -0.06355 -0.09036 + 79 2S -0.70342 0.97023 0.83574 0.42746 -1.15776 + 80 3S -1.28122 -2.24499 -1.48726 0.66823 -0.47104 + 81 4PX 0.00533 0.00395 -0.00394 -0.00155 0.00114 + 82 4PY -0.01530 -0.00353 -0.00133 0.00615 -0.00219 + 83 4PZ -0.00736 -0.00151 -0.00234 0.00988 0.00054 + 84 5PX 0.01850 0.44487 -0.52914 0.00737 0.30091 + 85 5PY -0.02955 -0.16791 -0.05968 -0.16312 -0.83226 + 86 5PZ -0.20361 -0.00650 -0.20505 0.39171 -0.04361 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.34424 0.37379 0.38412 0.41913 0.43988 + 1 1 C 1S 0.01405 0.00000 -0.07079 0.03257 -0.05145 + 2 2S -0.02099 0.00000 0.09966 -0.04302 0.08381 + 3 3S -0.06650 0.00000 1.03088 -0.45078 1.09233 + 4 4S -1.22559 0.00000 7.88890 -2.73408 8.76658 + 5 5PX 0.04545 0.00000 0.05422 0.17746 0.03751 + 6 5PY 0.06027 0.00000 -0.04062 0.00187 0.13538 + 7 5PZ 0.00000 0.03884 0.00000 0.00000 0.00000 + 8 6PX -0.35773 0.00000 0.12459 3.53767 1.24227 + 9 6PY 0.12316 0.00000 -0.54485 0.17432 2.23167 + 10 6PZ 0.00000 -0.61276 0.00000 0.00000 0.00000 + 11 7PX -0.08848 0.00000 0.21306 3.29559 0.89286 + 12 7PY -0.13312 0.00000 -2.26260 0.05322 0.18391 + 13 7PZ 0.00000 -0.44744 0.00000 0.00000 0.00000 + 14 8D 0 -0.04194 0.00000 -0.01564 0.04998 0.02831 + 15 8D+1 0.00000 -0.04670 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.03832 0.00000 0.00000 0.00000 + 17 8D+2 0.00645 0.00000 -0.04027 -0.03003 0.02093 + 18 8D-2 0.05589 0.00000 0.00078 -0.00423 0.00968 + 19 9D 0 0.61497 0.00000 0.01715 0.21768 0.58205 + 20 9D+1 0.00000 0.69418 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.54844 0.00000 0.00000 0.00000 + 22 9D+2 -0.21757 0.00000 0.22174 -0.32597 0.20459 + 23 9D-2 -0.64695 0.00000 0.05942 0.86265 0.19753 + 24 2 S 1S 0.00342 0.00000 0.00118 0.00245 -0.00394 + 25 2S -0.01325 0.00000 -0.00944 0.00689 -0.02725 + 26 3S 0.02468 0.00000 0.00094 0.04293 -0.09356 + 27 4S 0.01845 0.00000 0.47175 -0.46397 0.63821 + 28 5S 2.26725 0.00000 -3.60101 0.46326 -4.47353 + 29 6PX -0.04759 0.00000 0.01349 0.01764 0.00160 + 30 6PY -0.04469 0.00000 -0.00086 -0.03899 0.04816 + 31 6PZ 0.00000 0.00942 0.00000 0.00000 0.00000 + 32 7PX 0.10335 0.00000 -0.04593 -0.04212 0.01229 + 33 7PY 0.09639 0.00000 0.01961 0.06893 -0.11933 + 34 7PZ 0.00000 -0.00402 0.00000 0.00000 0.00000 + 35 8PX 0.33809 0.00000 0.51207 -0.36844 -0.72010 + 36 8PY 0.56420 0.00000 -0.29437 0.67192 0.72318 + 37 8PZ 0.00000 -0.57484 0.00000 0.00000 0.00000 + 38 9PX 0.65606 0.00000 0.10274 -0.98322 -0.44924 + 39 9PY 0.42545 0.00000 -0.75128 0.20223 -1.59105 + 40 9PZ 0.00000 -0.10385 0.00000 0.00000 0.00000 + 41 10D 0 0.02879 0.00000 -0.01343 0.02665 0.02772 + 42 10D+1 0.00000 0.09251 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 -0.05229 0.00000 0.00000 0.00000 + 44 10D+2 -0.00195 0.00000 -0.05306 -0.00630 0.00906 + 45 10D-2 -0.08926 0.00000 -0.01099 -0.05154 -0.04529 + 46 11D 0 -0.07358 0.00000 -0.17175 0.17277 0.29148 + 47 11D+1 0.00000 0.03776 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 -0.38780 0.00000 0.00000 0.00000 + 49 11D+2 0.10523 0.00000 -0.18420 -0.20665 -0.30363 + 50 11D-2 -0.30249 0.00000 0.09333 0.18228 -0.16192 + 51 3 H 1S -0.03269 0.00000 -0.03973 -0.02999 0.00442 + 52 2S -1.26760 0.00000 -0.83101 1.24505 1.58549 + 53 3S -0.57116 0.00000 -1.02672 -0.24901 0.16576 + 54 4PX 0.00711 0.00000 -0.00034 -0.00453 -0.00070 + 55 4PY 0.00629 0.00000 0.00515 -0.00130 -0.00734 + 56 4PZ 0.00000 -0.00201 0.00000 0.00000 0.00000 + 57 5PX -0.13914 0.00000 0.60866 -0.33817 -0.54157 + 58 5PY -0.49783 0.00000 -0.51955 -0.62898 0.12950 + 59 5PZ 0.00000 0.86347 0.00000 0.00000 0.00000 + 60 4 H 1S -0.00914 0.00000 -0.07381 -0.00277 -0.05354 + 61 2S -0.17731 0.00000 -1.67212 6.97015 0.06240 + 62 3S 0.15239 0.00000 -0.45184 2.61738 -0.04757 + 63 4PX -0.00103 0.00000 -0.00197 0.03193 -0.00839 + 64 4PY -0.00377 0.00000 -0.00269 -0.00732 0.00052 + 65 4PZ 0.00000 0.00968 0.00000 0.00000 0.00000 + 66 5PX -0.59995 0.00000 0.21127 1.14100 0.40945 + 67 5PY -0.70663 0.00000 0.74006 0.25909 -0.85493 + 68 5PZ 0.00000 0.99733 0.00000 0.00000 0.00000 + 69 5 H 1S 0.00181 0.00044 -0.08547 0.03900 -0.01585 + 70 2S -0.00552 0.56530 -1.87510 -2.37807 -3.57911 + 71 3S 0.12798 0.47705 -0.05338 -0.83547 -0.97572 + 72 4PX 0.00660 -0.00754 0.00464 -0.00455 0.00737 + 73 4PY 0.00077 0.00133 0.00005 0.00215 0.00906 + 74 4PZ -0.00654 -0.00283 0.01096 0.01045 0.01605 + 75 5PX 0.50915 -0.75094 -0.27413 -0.26419 0.05372 + 76 5PY 0.60882 0.48186 0.54406 0.04032 -0.52888 + 77 5PZ -0.65397 -0.34834 -0.30351 1.04997 0.23620 + 78 6 H 1S 0.00181 -0.00044 -0.08547 0.03900 -0.01585 + 79 2S -0.00552 -0.56530 -1.87510 -2.37807 -3.57911 + 80 3S 0.12798 -0.47705 -0.05338 -0.83547 -0.97572 + 81 4PX 0.00660 0.00754 0.00464 -0.00455 0.00737 + 82 4PY 0.00077 -0.00133 0.00005 0.00215 0.00906 + 83 4PZ 0.00654 -0.00283 -0.01096 -0.01045 -0.01605 + 84 5PX 0.50915 0.75094 -0.27413 -0.26419 0.05372 + 85 5PY 0.60882 -0.48186 0.54406 0.04032 -0.52888 + 86 5PZ 0.65397 -0.34834 0.30351 -1.04997 -0.23620 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.44699 0.48550 0.49354 0.51913 0.55121 + 1 1 C 1S 0.00000 -0.04084 0.00000 -0.03473 -0.08327 + 2 2S 0.00000 0.00446 0.00000 0.01182 -0.08743 + 3 3S 0.00000 1.87443 0.00000 2.26561 7.75703 + 4 4S 0.00000 1.87918 0.00000 3.50975 5.30480 + 5 5PX 0.00000 0.04967 0.00000 -0.01850 0.01246 + 6 5PY 0.00000 0.03191 0.00000 0.03853 0.18559 + 7 5PZ -0.15555 0.00000 0.03024 0.00000 0.00000 + 8 6PX 0.00000 2.87285 0.00000 -0.88345 -1.35115 + 9 6PY 0.00000 0.22998 0.00000 1.43498 3.65943 + 10 6PZ -4.51502 0.00000 0.69182 0.00000 0.00000 + 11 7PX 0.00000 1.98605 0.00000 -0.58179 -0.18825 + 12 7PY 0.00000 -0.10670 0.00000 0.19206 0.83647 + 13 7PZ -3.80373 0.00000 0.52465 0.00000 0.00000 + 14 8D 0 0.00000 0.02280 0.00000 -0.00865 0.00992 + 15 8D+1 -0.05979 0.00000 0.01312 0.00000 0.00000 + 16 8D-1 -0.03309 0.00000 0.00896 0.00000 0.00000 + 17 8D+2 0.00000 -0.01931 0.00000 0.02224 0.02018 + 18 8D-2 0.00000 0.01103 0.00000 -0.03557 0.00123 + 19 9D 0 0.00000 0.18903 0.00000 -0.24229 -0.08265 + 20 9D+1 -0.68790 0.00000 -0.07867 0.00000 0.00000 + 21 9D-1 -0.74223 0.00000 0.02880 0.00000 0.00000 + 22 9D+2 0.00000 -0.35366 0.00000 0.31327 0.51149 + 23 9D-2 0.00000 0.47217 0.00000 0.69206 -0.44691 + 24 2 S 1S 0.00000 -0.00268 0.00000 -0.00295 0.01378 + 25 2S 0.00000 -0.02070 0.00000 0.05427 -0.17794 + 26 3S 0.00000 -0.06816 0.00000 0.04475 -0.08995 + 27 4S 0.00000 0.34994 0.00000 -1.87710 3.28001 + 28 5S 0.00000 2.73030 0.00000 -1.85176 1.34684 + 29 6PX 0.00000 -0.04609 0.00000 0.04249 -0.02062 + 30 6PY 0.00000 -0.01266 0.00000 -0.01830 -0.03279 + 31 6PZ 0.01235 0.00000 0.01499 0.00000 0.00000 + 32 7PX 0.00000 0.09808 0.00000 -0.10940 0.04594 + 33 7PY 0.00000 0.05205 0.00000 0.00636 0.04439 + 34 7PZ -0.03079 0.00000 -0.03136 0.00000 0.00000 + 35 8PX 0.00000 1.45805 0.00000 -1.46171 1.11719 + 36 8PY 0.00000 -0.52577 0.00000 1.44446 1.92387 + 37 8PZ -0.12021 0.00000 -0.36142 0.00000 0.00000 + 38 9PX 0.00000 1.33035 0.00000 -0.59055 0.02095 + 39 9PY 0.00000 0.09486 0.00000 0.14139 0.03681 + 40 9PZ 0.82652 0.00000 -0.30641 0.00000 0.00000 + 41 10D 0 0.00000 -0.09166 0.00000 -0.02381 0.02691 + 42 10D+1 -0.01373 0.00000 -0.03081 0.00000 0.00000 + 43 10D-1 0.06842 0.00000 -0.01113 0.00000 0.00000 + 44 10D+2 0.00000 0.06118 0.00000 0.04001 -0.02642 + 45 10D-2 0.00000 -0.01292 0.00000 -0.04930 0.05322 + 46 11D 0 0.00000 -0.83096 0.00000 -0.12226 -0.36610 + 47 11D+1 -0.17341 0.00000 -0.67020 0.00000 0.00000 + 48 11D-1 0.34608 0.00000 -0.06482 0.00000 0.00000 + 49 11D+2 0.00000 0.82651 0.00000 -0.24546 -0.36566 + 50 11D-2 0.00000 0.13488 0.00000 0.51501 0.45110 + 51 3 H 1S 0.00000 0.17919 0.00000 0.07218 -0.12699 + 52 2S 0.00000 -4.10539 0.00000 3.32111 -2.00944 + 53 3S 0.00000 -0.97290 0.00000 0.91936 -0.19275 + 54 4PX 0.00000 0.02316 0.00000 0.01605 -0.01405 + 55 4PY 0.00000 -0.00636 0.00000 -0.00491 0.00894 + 56 4PZ -0.00653 0.00000 -0.01185 0.00000 0.00000 + 57 5PX 0.00000 0.23323 0.00000 -2.00246 1.24374 + 58 5PY 0.00000 -0.00358 0.00000 -0.79030 -0.84128 + 59 5PZ 0.18590 0.00000 0.71833 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.04503 0.00000 0.00856 0.03277 + 61 2S 0.00000 4.25981 0.00000 -2.00390 -6.89258 + 62 3S 0.00000 2.47798 0.00000 -1.17146 -0.97251 + 63 4PX 0.00000 0.00977 0.00000 -0.02374 -0.00150 + 64 4PY 0.00000 0.00215 0.00000 -0.00937 0.01271 + 65 4PZ 0.00911 0.00000 -0.02347 0.00000 0.00000 + 66 5PX 0.00000 1.40319 0.00000 0.21204 -2.62877 + 67 5PY 0.00000 -0.52281 0.00000 1.36734 -0.17553 + 68 5PZ 0.88258 0.00000 0.80206 0.00000 0.00000 + 69 5 H 1S -0.05641 -0.01293 0.00481 -0.02898 -0.03680 + 70 2S 6.69456 -3.81989 -0.69951 -1.69457 -3.08304 + 71 3S 2.66311 -1.42611 -0.32429 -0.21745 -0.81658 + 72 4PX -0.01856 0.00174 -0.02055 -0.00902 0.00854 + 73 4PY -0.01100 0.00217 0.00329 -0.00204 -0.00198 + 74 4PZ -0.02010 0.01162 0.01692 -0.00027 0.00206 + 75 5PX -0.86805 0.02274 1.17650 0.71322 0.49416 + 76 5PY -0.58724 0.47261 0.12679 -0.61495 0.24460 + 77 5PZ -0.97460 1.04763 -0.45000 0.57744 1.13090 + 78 6 H 1S 0.05641 -0.01293 -0.00481 -0.02898 -0.03680 + 79 2S -6.69456 -3.81989 0.69951 -1.69457 -3.08304 + 80 3S -2.66311 -1.42611 0.32429 -0.21745 -0.81658 + 81 4PX 0.01856 0.00174 0.02055 -0.00902 0.00854 + 82 4PY 0.01100 0.00217 -0.00329 -0.00204 -0.00198 + 83 4PZ -0.02010 -0.01162 0.01692 0.00027 -0.00206 + 84 5PX 0.86805 0.02274 -1.17650 0.71322 0.49416 + 85 5PY 0.58724 0.47261 -0.12679 -0.61495 0.24460 + 86 5PZ -0.97460 -1.04763 -0.45000 -0.57744 -1.13090 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 0.55368 0.57216 0.58931 0.60731 0.61854 + 1 1 C 1S 0.00000 0.00000 0.07725 0.00760 -0.09321 + 2 2S 0.00000 0.00000 0.06041 -0.03653 -0.00901 + 3 3S 0.00000 0.00000 -4.69878 1.01491 5.13723 + 4 4S 0.00000 0.00000 0.03712 -1.67284 4.46499 + 5 5PX 0.00000 0.00000 0.11666 -0.13791 0.01042 + 6 5PY 0.00000 0.00000 0.15206 0.14090 -0.07713 + 7 5PZ 0.03255 -0.11858 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.66694 0.90908 -0.40532 + 9 6PY 0.00000 0.00000 2.47971 2.66316 -1.11410 + 10 6PZ 0.05115 -0.21045 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.72364 -1.00364 0.19301 + 12 7PY 0.00000 0.00000 0.18094 1.16619 -1.41005 + 13 7PZ 0.70635 -0.86388 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00875 0.01990 -0.00081 + 15 8D+1 -0.00164 -0.01464 0.00000 0.00000 0.00000 + 16 8D-1 0.00539 -0.01193 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00854 0.00413 0.00933 + 18 8D-2 0.00000 0.00000 -0.00958 0.02546 -0.00036 + 19 9D 0 0.00000 0.00000 -0.56662 0.19546 -0.51185 + 20 9D+1 0.18957 0.88827 0.00000 0.00000 0.00000 + 21 9D-1 -0.81067 0.38395 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.66104 -0.93335 -0.89316 + 23 9D-2 0.00000 0.00000 -1.06961 0.00580 -0.40539 + 24 2 S 1S 0.00000 0.00000 0.00502 0.00754 -0.01612 + 25 2S 0.00000 0.00000 0.01212 0.01399 0.28161 + 26 3S 0.00000 0.00000 0.08616 0.12189 0.21359 + 27 4S 0.00000 0.00000 -1.60511 -1.67970 -6.63531 + 28 5S 0.00000 0.00000 -1.75922 1.57427 -7.54887 + 29 6PX 0.00000 0.00000 0.00083 0.01863 0.06169 + 30 6PY 0.00000 0.00000 -0.05157 -0.06247 0.01962 + 31 6PZ -0.05025 -0.04846 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.05448 -0.03829 -0.13038 + 33 7PY 0.00000 0.00000 0.08644 0.15244 -0.04571 + 34 7PZ 0.17612 0.12877 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 -3.14805 -1.63494 -4.27248 + 36 8PY 0.00000 0.00000 2.74908 0.84190 -1.45756 + 37 8PZ -0.32162 0.84565 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 -0.72060 -0.73289 -0.53283 + 39 9PY 0.00000 0.00000 0.26764 0.87802 -1.27121 + 40 9PZ 0.54252 0.48660 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.02657 0.01172 0.01545 + 42 10D+1 0.03317 0.06261 0.00000 0.00000 0.00000 + 43 10D-1 0.11198 -0.02125 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 -0.00692 -0.02727 0.01881 + 45 10D-2 0.00000 0.00000 0.09152 -0.06072 0.04217 + 46 11D 0 0.00000 0.00000 -0.12191 -0.43172 1.14226 + 47 11D+1 0.42013 0.99829 0.00000 0.00000 0.00000 + 48 11D-1 0.61653 0.08258 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 -1.60248 -1.49020 -0.20787 + 50 11D-2 0.00000 0.00000 0.34360 -0.95305 0.08869 + 51 3 H 1S 0.00000 0.00000 -0.21465 -0.09541 0.07940 + 52 2S 0.00000 0.00000 5.67529 3.59499 8.13286 + 53 3S 0.00000 0.00000 0.59661 0.93635 0.67134 + 54 4PX 0.00000 0.00000 -0.01133 -0.01208 0.02159 + 55 4PY 0.00000 0.00000 0.04485 -0.01827 0.00007 + 56 4PZ 0.01685 0.03552 0.00000 0.00000 0.00000 + 57 5PX 0.00000 0.00000 -2.27952 -1.04410 -3.51462 + 58 5PY 0.00000 0.00000 -0.73461 1.49167 0.85042 + 59 5PZ -0.26117 -1.46914 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 0.00000 0.12636 -0.14274 -0.04773 + 61 2S 0.00000 0.00000 -0.27212 1.32983 -2.56815 + 62 3S 0.00000 0.00000 0.86863 -1.81936 0.10829 + 63 4PX 0.00000 0.00000 0.00084 0.00884 0.00733 + 64 4PY 0.00000 0.00000 0.01563 -0.02889 0.00799 + 65 4PZ 0.01037 -0.03181 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00000 0.41865 0.13900 -1.70642 + 67 5PY 0.00000 0.00000 -1.53404 -0.22486 -0.27783 + 68 5PZ -0.25913 1.83397 0.00000 0.00000 0.00000 + 69 5 H 1S -0.05109 0.03610 -0.09257 0.01383 -0.05298 + 70 2S 0.74493 -1.43858 0.85371 -1.85037 -0.25539 + 71 3S -1.10721 0.75916 -0.45471 0.39500 -0.07184 + 72 4PX -0.00338 -0.01008 0.01310 -0.00959 0.00806 + 73 4PY -0.02229 0.00336 -0.00571 0.01428 -0.01286 + 74 4PZ 0.01558 -0.00211 -0.00637 0.01126 -0.00585 + 75 5PX -0.12811 0.44923 -0.75286 1.01470 -0.16490 + 76 5PY 1.27926 -0.19584 -0.20824 -0.39580 0.46186 + 77 5PZ -0.92824 0.36838 -0.01950 0.80308 0.40256 + 78 6 H 1S 0.05109 -0.03610 -0.09257 0.01383 -0.05298 + 79 2S -0.74493 1.43858 0.85371 -1.85037 -0.25539 + 80 3S 1.10721 -0.75916 -0.45471 0.39500 -0.07184 + 81 4PX 0.00338 0.01008 0.01310 -0.00959 0.00806 + 82 4PY 0.02229 -0.00336 -0.00571 0.01428 -0.01286 + 83 4PZ 0.01558 -0.00211 0.00637 -0.01126 0.00585 + 84 5PX 0.12811 -0.44923 -0.75286 1.01470 -0.16490 + 85 5PY -1.27926 0.19584 -0.20824 -0.39580 0.46186 + 86 5PZ -0.92824 0.36838 0.01950 -0.80308 -0.40256 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 0.63625 0.64248 0.66382 0.66707 0.69239 + 1 1 C 1S -0.03724 0.00000 0.00000 -0.01446 0.01103 + 2 2S -0.05074 0.00000 0.00000 -0.00689 -0.07609 + 3 3S 3.27827 0.00000 0.00000 1.16565 3.94591 + 4 4S -0.93265 0.00000 0.00000 2.38939 1.45280 + 5 5PX 0.21317 0.00000 0.00000 -0.12885 -0.07150 + 6 5PY -0.03576 0.00000 0.00000 -0.00529 0.14283 + 7 5PZ 0.00000 -0.25327 0.15936 0.00000 0.00000 + 8 6PX 2.96324 0.00000 0.00000 6.65606 -0.56350 + 9 6PY -0.40725 0.00000 0.00000 0.41139 4.11159 + 10 6PZ 0.00000 -4.56497 -6.52756 0.00000 0.00000 + 11 7PX 0.62517 0.00000 0.00000 -0.46117 -0.02709 + 12 7PY 0.61869 0.00000 0.00000 -1.12718 0.58714 + 13 7PZ 0.00000 -0.94060 0.13810 0.00000 0.00000 + 14 8D 0 0.00885 0.00000 0.00000 -0.01625 -0.02239 + 15 8D+1 0.00000 0.00089 0.00790 0.00000 0.00000 + 16 8D-1 0.00000 -0.00095 -0.02046 0.00000 0.00000 + 17 8D+2 -0.01330 0.00000 0.00000 -0.01130 -0.06695 + 18 8D-2 0.01263 0.00000 0.00000 0.02255 0.00385 + 19 9D 0 -1.09763 0.00000 0.00000 2.57946 2.04435 + 20 9D+1 0.00000 1.11627 -2.61445 0.00000 0.00000 + 21 9D-1 0.00000 0.56565 -0.58954 0.00000 0.00000 + 22 9D+2 0.99628 0.00000 0.00000 -1.01853 3.16980 + 23 9D-2 -0.12733 0.00000 0.00000 -0.58799 0.11293 + 24 2 S 1S 0.00451 0.00000 0.00000 -0.00151 0.00414 + 25 2S -0.02268 0.00000 0.00000 0.05601 -0.04992 + 26 3S 0.02700 0.00000 0.00000 0.06473 -0.01714 + 27 4S 1.04798 0.00000 0.00000 -1.07350 0.13271 + 28 5S 2.06514 0.00000 0.00000 -3.21155 1.32634 + 29 6PX 0.01220 0.00000 0.00000 -0.05124 0.04287 + 30 6PY 0.03128 0.00000 0.00000 -0.00026 -0.08403 + 31 6PZ 0.00000 -0.00199 0.06966 0.00000 0.00000 + 32 7PX -0.05277 0.00000 0.00000 0.18809 -0.08142 + 33 7PY -0.07881 0.00000 0.00000 0.01655 0.22568 + 34 7PZ 0.00000 -0.00204 -0.24233 0.00000 0.00000 + 35 8PX 0.80857 0.00000 0.00000 -1.48447 -3.63375 + 36 8PY -0.60132 0.00000 0.00000 0.25394 5.59275 + 37 8PZ 0.00000 0.31972 0.16315 0.00000 0.00000 + 38 9PX -0.23706 0.00000 0.00000 0.41928 -0.52760 + 39 9PY 0.35491 0.00000 0.00000 -0.96374 1.03164 + 40 9PZ 0.00000 -0.02598 -0.23431 0.00000 0.00000 + 41 10D 0 -0.01578 0.00000 0.00000 0.06867 -0.00376 + 42 10D+1 0.00000 -0.00890 -0.00745 0.00000 0.00000 + 43 10D-1 0.00000 -0.02046 0.00168 0.00000 0.00000 + 44 10D+2 -0.00081 0.00000 0.00000 -0.03502 0.09666 + 45 10D-2 -0.05016 0.00000 0.00000 0.05459 0.00734 + 46 11D 0 0.38844 0.00000 0.00000 0.37493 -0.60734 + 47 11D+1 0.00000 -0.82982 0.54183 0.00000 0.00000 + 48 11D-1 0.00000 0.59941 -0.74813 0.00000 0.00000 + 49 11D+2 0.34501 0.00000 0.00000 -0.37599 -2.51074 + 50 11D-2 -1.14385 0.00000 0.00000 0.32220 0.14603 + 51 3 H 1S -0.05238 0.00000 0.00000 -0.10705 0.09243 + 52 2S -2.13070 0.00000 0.00000 2.97781 7.04320 + 53 3S 0.22264 0.00000 0.00000 -0.68262 0.77952 + 54 4PX -0.00023 0.00000 0.00000 -0.03153 0.02001 + 55 4PY -0.00683 0.00000 0.00000 0.01400 -0.00188 + 56 4PZ 0.00000 0.00015 -0.00199 0.00000 0.00000 + 57 5PX 0.98286 0.00000 0.00000 -0.81816 -3.24885 + 58 5PY 0.52584 0.00000 0.00000 0.20122 0.64544 + 59 5PZ 0.00000 0.39226 -0.86618 0.00000 0.00000 + 60 4 H 1S 0.12833 0.00000 0.00000 -0.00687 -0.03855 + 61 2S 2.06305 0.00000 0.00000 15.21541 -5.84625 + 62 3S 0.74765 0.00000 0.00000 -0.40718 -0.70210 + 63 4PX -0.01045 0.00000 0.00000 0.00519 0.02436 + 64 4PY -0.01373 0.00000 0.00000 -0.01803 -0.02144 + 65 4PZ 0.00000 -0.00556 0.03911 0.00000 0.00000 + 66 5PX 1.55066 0.00000 0.00000 5.90851 -1.57834 + 67 5PY 0.16788 0.00000 0.00000 -2.02479 1.78229 + 68 5PZ 0.00000 0.52523 -2.02783 0.00000 0.00000 + 69 5 H 1S -0.04256 0.15738 -0.03859 -0.01319 0.04632 + 70 2S -2.29475 5.57836 13.77623 -8.54744 -4.02760 + 71 3S -0.66366 1.25904 -0.15198 0.57090 -0.43861 + 72 4PX 0.00784 0.01358 -0.01882 -0.03148 -0.00149 + 73 4PY 0.00012 0.00550 -0.01910 0.00574 -0.01327 + 74 4PZ -0.00670 0.01052 0.01175 0.01008 0.00102 + 75 5PX -0.18427 -1.80306 -1.28191 3.23418 0.00158 + 76 5PY 0.76806 -1.26589 -1.92178 1.86993 1.90545 + 77 5PZ 1.64443 -2.22980 -5.11760 1.62466 0.35752 + 78 6 H 1S -0.04256 -0.15738 0.03859 -0.01319 0.04632 + 79 2S -2.29475 -5.57836 -13.77623 -8.54744 -4.02760 + 80 3S -0.66366 -1.25904 0.15198 0.57090 -0.43861 + 81 4PX 0.00784 -0.01358 0.01882 -0.03148 -0.00149 + 82 4PY 0.00012 -0.00550 0.01910 0.00574 -0.01327 + 83 4PZ 0.00670 0.01052 0.01175 -0.01008 -0.00102 + 84 5PX -0.18427 1.80306 1.28191 3.23418 0.00158 + 85 5PY 0.76806 1.26589 1.92178 1.86993 1.90545 + 86 5PZ -1.64443 -2.22980 -5.11760 -1.62466 -0.35752 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 0.76116 0.77449 0.93034 0.95889 0.97802 + 1 1 C 1S 0.00000 0.00840 0.01502 0.00000 -0.02226 + 2 2S 0.00000 -0.01668 0.00873 0.00000 -0.09406 + 3 3S 0.00000 -0.92652 -0.96864 0.00000 -0.75450 + 4 4S 0.00000 1.62694 -1.60073 0.00000 0.52134 + 5 5PX 0.00000 0.10636 0.38427 0.00000 0.05329 + 6 5PY 0.00000 0.13017 -0.08730 0.00000 0.31506 + 7 5PZ 0.00821 0.00000 0.00000 0.09697 0.00000 + 8 6PX 0.00000 3.85653 -0.58312 0.00000 -2.17896 + 9 6PY 0.00000 0.81000 1.33521 0.00000 -4.49598 + 10 6PZ -1.84695 0.00000 0.00000 -2.77345 0.00000 + 11 7PX 0.00000 0.89554 -0.39426 0.00000 -0.73906 + 12 7PY 0.00000 -0.09851 0.99163 0.00000 -0.81786 + 13 7PZ -0.93119 0.00000 0.00000 0.01065 0.00000 + 14 8D 0 0.00000 -0.03994 -0.07074 0.00000 -0.02953 + 15 8D+1 -0.00987 0.00000 0.00000 -0.02476 0.00000 + 16 8D-1 0.01013 0.00000 0.00000 -0.06599 0.00000 + 17 8D+2 0.00000 0.00310 0.10234 0.00000 -0.10355 + 18 8D-2 0.00000 -0.03055 -0.05143 0.00000 0.01065 + 19 9D 0 0.00000 -0.91876 0.88977 0.00000 -0.66510 + 20 9D+1 1.84523 0.00000 0.00000 -0.25178 0.00000 + 21 9D-1 -3.53938 0.00000 0.00000 -1.39980 0.00000 + 22 9D+2 0.00000 0.11810 -0.46648 0.00000 -0.75343 + 23 9D-2 0.00000 3.37002 -0.84327 0.00000 -2.07301 + 24 2 S 1S 0.00000 -0.01073 -0.00628 0.00000 -0.03140 + 25 2S 0.00000 0.04077 -0.09882 0.00000 -0.01092 + 26 3S 0.00000 -0.08631 -0.22983 0.00000 -0.45710 + 27 4S 0.00000 -1.60489 2.24494 0.00000 1.26525 + 28 5S 0.00000 -3.05046 3.63363 0.00000 -2.88683 + 29 6PX 0.00000 -0.01844 0.21102 0.00000 -0.07357 + 30 6PY 0.00000 -0.08045 0.01672 0.00000 -0.19874 + 31 6PZ 0.09597 0.00000 0.00000 -0.28332 0.00000 + 32 7PX 0.00000 0.04996 -0.85719 0.00000 0.40295 + 33 7PY 0.00000 0.27100 -0.10988 0.00000 0.94164 + 34 7PZ -0.30542 0.00000 0.00000 1.30473 0.00000 + 35 8PX 0.00000 -0.00154 2.08109 0.00000 0.42769 + 36 8PY 0.00000 0.31670 0.91239 0.00000 -5.18760 + 37 8PZ -1.52541 0.00000 0.00000 -2.75643 0.00000 + 38 9PX 0.00000 -0.66106 0.07258 0.00000 0.39127 + 39 9PY 0.00000 -0.08380 0.98484 0.00000 -0.55340 + 40 9PZ -0.01050 0.00000 0.00000 0.40380 0.00000 + 41 10D 0 0.00000 0.00980 -0.23221 0.00000 0.06196 + 42 10D+1 0.04110 0.00000 0.00000 -0.12885 0.00000 + 43 10D-1 0.17294 0.00000 0.00000 -0.00632 0.00000 + 44 10D+2 0.00000 0.08362 0.23612 0.00000 0.25908 + 45 10D-2 0.00000 -0.09524 0.05176 0.00000 -0.08994 + 46 11D 0 0.00000 0.50946 -0.17345 0.00000 0.61885 + 47 11D+1 -0.28881 0.00000 0.00000 -0.31712 0.00000 + 48 11D-1 -1.55595 0.00000 0.00000 -0.99642 0.00000 + 49 11D+2 0.00000 -1.04634 -0.59591 0.00000 1.14421 + 50 11D-2 0.00000 2.08531 -0.04083 0.00000 -1.26046 + 51 3 H 1S 0.00000 0.18654 0.69407 0.00000 0.53535 + 52 2S 0.00000 3.72150 -3.31674 0.00000 -4.69259 + 53 3S 0.00000 0.74186 0.47717 0.00000 0.05947 + 54 4PX 0.00000 0.02490 0.16586 0.00000 0.02468 + 55 4PY 0.00000 -0.01796 -0.02263 0.00000 0.02409 + 56 4PZ -0.00044 0.00000 0.00000 0.00475 0.00000 + 57 5PX 0.00000 -1.29444 0.98643 0.00000 2.35750 + 58 5PY 0.00000 -0.27522 -0.10384 0.00000 0.05353 + 59 5PZ 0.11462 0.00000 0.00000 0.42508 0.00000 + 60 4 H 1S 0.00000 0.06475 0.16620 0.00000 -0.02952 + 61 2S 0.00000 9.05185 1.18098 0.00000 -3.59872 + 62 3S 0.00000 0.70334 -0.22176 0.00000 -0.14862 + 63 4PX 0.00000 -0.02869 -0.13183 0.00000 0.04975 + 64 4PY 0.00000 0.02868 0.06952 0.00000 0.05040 + 65 4PZ -0.00132 0.00000 0.00000 0.00686 0.00000 + 66 5PX 0.00000 3.83987 0.73071 0.00000 -1.52242 + 67 5PY 0.00000 0.01130 -1.08398 0.00000 -0.53705 + 68 5PZ 1.57530 0.00000 0.00000 -0.25560 0.00000 + 69 5 H 1S -0.02852 -0.05100 -0.00676 -0.05779 0.00247 + 70 2S 3.63768 -4.46064 -0.93101 6.21076 5.25717 + 71 3S 0.80258 -0.57032 -0.31982 -0.48156 0.40426 + 72 4PX 0.00461 -0.00851 0.00476 -0.01726 -0.01878 + 73 4PY -0.00753 -0.00325 -0.05031 0.00026 0.02094 + 74 4PZ 0.00483 -0.02897 -0.03136 -0.01960 -0.02602 + 75 5PX -1.61022 0.19381 1.10996 -1.10847 -0.50644 + 76 5PY 0.99941 -0.31074 0.30190 -0.65871 -0.44796 + 77 5PZ -0.99097 2.07988 -0.15025 -2.02790 -1.52717 + 78 6 H 1S 0.02852 -0.05100 -0.00676 0.05779 0.00247 + 79 2S -3.63768 -4.46064 -0.93101 -6.21076 5.25717 + 80 3S -0.80258 -0.57032 -0.31982 0.48156 0.40426 + 81 4PX -0.00461 -0.00851 0.00476 0.01726 -0.01878 + 82 4PY 0.00753 -0.00325 -0.05031 -0.00026 0.02094 + 83 4PZ 0.00483 0.02897 0.03136 -0.01960 0.02602 + 84 5PX 1.61022 0.19381 1.10996 1.10847 -0.50644 + 85 5PY -0.99941 -0.31074 0.30190 0.65871 -0.44796 + 86 5PZ -0.99097 -2.07988 0.15025 -2.02790 1.52717 + 56 57 58 59 60 + V V V V V + Eigenvalues -- 1.02861 1.08056 1.10376 1.16212 1.16655 + 1 1 C 1S 0.00000 0.01362 0.02912 -0.01318 0.00000 + 2 2S 0.00000 -0.21587 -0.52773 0.07129 0.00000 + 3 3S 0.00000 0.09761 3.16818 -0.70114 0.00000 + 4 4S 0.00000 2.74274 7.61295 -0.53490 0.00000 + 5 5PX 0.00000 -0.69208 0.33953 -0.13823 0.00000 + 6 5PY 0.00000 -0.26928 -0.32968 0.12576 0.00000 + 7 5PZ -0.79010 0.00000 0.00000 0.00000 0.32564 + 8 6PX 0.00000 4.54625 -2.28260 1.00359 0.00000 + 9 6PY 0.00000 -0.15567 1.14765 1.74481 0.00000 + 10 6PZ 3.31817 0.00000 0.00000 0.00000 -3.07856 + 11 7PX 0.00000 1.55482 -0.85824 0.38056 0.00000 + 12 7PY 0.00000 -0.02968 -1.15106 -0.22814 0.00000 + 13 7PZ 1.12189 0.00000 0.00000 0.00000 -1.31235 + 14 8D 0 0.00000 0.20594 0.03957 0.14112 0.00000 + 15 8D+1 0.27735 0.00000 0.00000 0.00000 0.02024 + 16 8D-1 0.25956 0.00000 0.00000 0.00000 0.10767 + 17 8D+2 0.00000 -0.08135 0.21489 0.24822 0.00000 + 18 8D-2 0.00000 0.15269 -0.03069 -0.00226 0.00000 + 19 9D 0 0.00000 -1.19169 0.10620 -0.24777 0.00000 + 20 9D+1 -1.32702 0.00000 0.00000 0.00000 0.09576 + 21 9D-1 -0.97579 0.00000 0.00000 0.00000 -0.87356 + 22 9D+2 0.00000 -0.17372 -0.47782 0.05209 0.00000 + 23 9D-2 0.00000 0.10098 -0.15684 -0.04151 0.00000 + 24 2 S 1S 0.00000 0.00539 0.00187 -0.02490 0.00000 + 25 2S 0.00000 0.00593 0.02405 -0.12036 0.00000 + 26 3S 0.00000 0.08843 0.05888 -0.53716 0.00000 + 27 4S 0.00000 0.89578 -1.60625 -0.21774 0.00000 + 28 5S 0.00000 -0.43433 -4.78054 0.39205 0.00000 + 29 6PX 0.00000 0.09490 -0.06814 -0.07975 0.00000 + 30 6PY 0.00000 -0.06420 -0.05970 0.14169 0.00000 + 31 6PZ -0.02487 0.00000 0.00000 0.00000 -0.01452 + 32 7PX 0.00000 -0.43144 0.31677 0.47184 0.00000 + 33 7PY 0.00000 0.32997 0.23319 -0.83322 0.00000 + 34 7PZ 0.14152 0.00000 0.00000 0.00000 0.07851 + 35 8PX 0.00000 1.89105 -1.76951 -2.87325 0.00000 + 36 8PY 0.00000 -1.65381 -0.10531 3.69138 0.00000 + 37 8PZ -1.13690 0.00000 0.00000 0.00000 -0.40477 + 38 9PX 0.00000 -0.20073 0.16953 -0.41975 0.00000 + 39 9PY 0.00000 -0.18499 -1.14691 0.47760 0.00000 + 40 9PZ -0.23150 0.00000 0.00000 0.00000 0.35336 + 41 10D 0 0.00000 -0.13271 0.19689 0.23759 0.00000 + 42 10D+1 0.17120 0.00000 0.00000 0.00000 0.88052 + 43 10D-1 -0.07837 0.00000 0.00000 0.00000 -0.70731 + 44 10D+2 0.00000 0.14566 -0.03432 0.74136 0.00000 + 45 10D-2 0.00000 0.21387 -0.08950 0.23202 0.00000 + 46 11D 0 0.00000 0.48591 -0.16075 -0.39597 0.00000 + 47 11D+1 0.18618 0.00000 0.00000 0.00000 -0.94261 + 48 11D-1 -0.62124 0.00000 0.00000 0.00000 0.55413 + 49 11D+2 0.00000 0.51921 -0.28750 -2.50564 0.00000 + 50 11D-2 0.00000 -0.10208 0.05629 -0.29252 0.00000 + 51 3 H 1S 0.00000 0.25603 -0.18550 0.32835 0.00000 + 52 2S 0.00000 -3.56251 3.10336 3.77129 0.00000 + 53 3S 0.00000 -0.13265 -0.21754 0.00874 0.00000 + 54 4PX 0.00000 0.07183 -0.05137 -0.06215 0.00000 + 55 4PY 0.00000 0.06662 -0.03251 0.10230 0.00000 + 56 4PZ 0.05066 0.00000 0.00000 0.00000 0.18944 + 57 5PX 0.00000 1.20324 -1.13548 -1.02304 0.00000 + 58 5PY 0.00000 -0.72415 0.42084 -0.06634 0.00000 + 59 5PZ 0.04517 0.00000 0.00000 0.00000 0.31528 + 60 4 H 1S 0.00000 0.04195 0.71166 0.13941 0.00000 + 61 2S 0.00000 5.22494 -5.44481 -0.87913 0.00000 + 62 3S 0.00000 0.98822 -1.07218 0.14028 0.00000 + 63 4PX 0.00000 0.15590 -0.29650 0.02041 0.00000 + 64 4PY 0.00000 -0.08314 0.03163 -0.09312 0.00000 + 65 4PZ -0.07459 0.00000 0.00000 0.00000 0.01100 + 66 5PX 0.00000 1.72177 -1.06600 -0.54346 0.00000 + 67 5PY 0.00000 -1.13470 0.20109 0.62767 0.00000 + 68 5PZ -1.31380 0.00000 0.00000 0.00000 0.39683 + 69 5 H 1S 0.33962 0.39828 0.61312 0.02391 0.09760 + 70 2S -1.25656 -2.76168 -1.35309 -1.04344 3.53655 + 71 3S -0.60592 -0.82407 0.08399 -0.03342 0.93544 + 72 4PX 0.14735 0.05786 0.08730 0.01528 -0.02831 + 73 4PY 0.12543 0.06790 0.00272 -0.04998 -0.04103 + 74 4PZ 0.20314 0.19784 0.11307 0.01105 -0.02626 + 75 5PX 0.54640 -0.54332 0.27820 -0.08546 -0.71637 + 76 5PY 0.44060 -0.25487 -0.19097 0.40213 -0.05722 + 77 5PZ -0.35090 0.90821 -0.26441 0.51073 -0.66208 + 78 6 H 1S -0.33962 0.39828 0.61312 0.02391 -0.09760 + 79 2S 1.25656 -2.76168 -1.35309 -1.04344 -3.53655 + 80 3S 0.60592 -0.82407 0.08399 -0.03342 -0.93544 + 81 4PX -0.14735 0.05786 0.08730 0.01528 0.02831 + 82 4PY -0.12543 0.06790 0.00272 -0.04998 0.04103 + 83 4PZ 0.20314 -0.19784 -0.11307 -0.01105 -0.02626 + 84 5PX -0.54640 -0.54332 0.27820 -0.08546 0.71637 + 85 5PY -0.44060 -0.25487 -0.19097 0.40213 0.05722 + 86 5PZ -0.35090 -0.90821 0.26441 -0.51073 -0.66208 + 61 62 63 64 65 + V V V V V + Eigenvalues -- 1.21375 1.23164 1.26057 1.32666 1.39838 + 1 1 C 1S 0.00000 0.02266 0.00987 0.00256 0.03489 + 2 2S 0.00000 -0.14346 0.03553 0.10312 -0.42965 + 3 3S 0.00000 2.04998 0.58443 1.83452 0.21140 + 4 4S 0.00000 2.17961 2.46207 0.35004 1.55478 + 5 5PX 0.00000 0.04973 0.01455 -0.06266 -0.34920 + 6 5PY 0.00000 -0.11220 -0.37951 -0.62384 0.71016 + 7 5PZ -0.16358 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.25986 -0.70193 0.47139 3.52372 + 9 6PY 0.00000 3.48855 5.81311 7.21168 -1.55815 + 10 6PZ 1.81467 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.09183 -0.07664 0.35882 1.11959 + 12 7PY 0.00000 0.07896 0.12607 1.08871 -0.96606 + 13 7PZ 0.75437 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.07936 0.11974 -0.07470 -0.03279 + 15 8D+1 -0.11805 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.19678 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.04009 -0.09186 -0.08542 0.19646 + 18 8D-2 0.00000 -0.10338 0.25311 -0.05860 0.00006 + 19 9D 0 0.00000 0.42459 -0.03188 1.03350 0.49077 + 20 9D+1 0.32059 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 1.31648 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.87133 1.63266 1.79050 -0.66974 + 23 9D-2 0.00000 -0.13581 -1.25494 -0.06314 0.01103 + 24 2 S 1S 0.00000 -0.01326 0.00908 -0.03626 -0.03515 + 25 2S 0.00000 -0.02573 0.04171 -0.24766 -0.16854 + 26 3S 0.00000 -0.22517 0.19634 -0.87422 -0.75793 + 27 4S 0.00000 -0.14797 -0.68449 4.12633 0.96790 + 28 5S 0.00000 -3.08641 -1.64863 2.60575 -0.45193 + 29 6PX 0.00000 -0.12011 -0.04904 -0.03488 0.01897 + 30 6PY 0.00000 0.02042 0.07104 0.03145 0.07039 + 31 6PZ -0.02443 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.68115 0.33957 0.28302 -0.06072 + 33 7PY 0.00000 -0.11253 -0.41385 -0.15298 -0.48795 + 34 7PZ 0.15086 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 -4.18527 -4.61894 -2.30961 0.40609 + 36 8PY 0.00000 2.80384 5.68174 5.50221 0.56539 + 37 8PZ -0.13766 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 -0.69695 -0.25349 0.09626 0.58904 + 39 9PY 0.00000 -0.66532 -0.12107 0.47602 -0.52294 + 40 9PZ -0.39363 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 -0.91990 -0.26888 0.64195 -0.11013 + 42 10D+1 0.78220 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.81778 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 -0.16771 0.08725 -0.43211 -0.61592 + 45 10D-2 0.00000 0.54105 -0.91140 0.25459 -0.40667 + 46 11D 0 0.00000 0.83200 0.45693 -1.01969 -0.17548 + 47 11D+1 -0.97540 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 -0.62835 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 -1.58785 -2.71756 -1.71765 0.23339 + 50 11D-2 0.00000 -0.76563 1.63253 -0.44491 0.37611 + 51 3 H 1S 0.00000 0.22969 0.52729 0.84443 0.41719 + 52 2S 0.00000 6.13019 7.37264 2.03595 -1.88558 + 53 3S 0.00000 0.44512 0.13843 0.13337 -0.87909 + 54 4PX 0.00000 -0.08227 -0.12990 0.08791 0.11081 + 55 4PY 0.00000 0.07137 -0.06347 -0.02321 -0.05085 + 56 4PZ 0.11757 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -1.73030 -2.64121 -1.21434 0.36371 + 58 5PY 0.00000 0.53921 -0.77565 0.19886 -0.50005 + 59 5PZ 0.33857 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 0.09302 -0.52850 -0.00163 0.58717 + 61 2S 0.00000 -3.55261 -3.32680 -4.14025 4.39558 + 62 3S 0.00000 -0.39869 -0.24735 0.18204 1.30032 + 63 4PX 0.00000 -0.07332 0.06932 0.01005 0.02012 + 64 4PY 0.00000 0.02711 0.00746 0.05113 0.02775 + 65 4PZ 0.04055 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 -1.16441 -0.78437 -1.38860 1.06410 + 67 5PY 0.00000 0.41424 -1.01268 0.28662 -0.23808 + 68 5PZ -0.47044 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.37608 -0.03614 0.09633 -0.32561 0.09422 + 70 2S -1.49570 -1.28089 -2.31336 -3.01627 -2.54466 + 71 3S -0.35535 0.00928 -0.19954 -0.57300 -0.33602 + 72 4PX -0.04466 0.00430 0.02067 0.02347 0.09555 + 73 4PY 0.03437 0.06011 0.00194 0.06423 -0.00883 + 74 4PZ -0.01606 0.01133 0.05825 -0.00717 0.03684 + 75 5PX 0.28957 0.11521 0.21181 0.03933 0.05330 + 76 5PY -0.64964 -0.05236 0.47888 0.08667 0.87973 + 77 5PZ 0.18982 0.34312 0.59733 0.73241 0.42425 + 78 6 H 1S 0.37608 -0.03614 0.09633 -0.32561 0.09422 + 79 2S 1.49570 -1.28089 -2.31336 -3.01627 -2.54466 + 80 3S 0.35535 0.00928 -0.19954 -0.57300 -0.33602 + 81 4PX 0.04466 0.00430 0.02067 0.02347 0.09555 + 82 4PY -0.03437 0.06011 0.00194 0.06423 -0.00883 + 83 4PZ -0.01606 -0.01133 -0.05825 0.00717 -0.03684 + 84 5PX -0.28957 0.11521 0.21181 0.03933 0.05330 + 85 5PY 0.64964 -0.05236 0.47888 0.08667 0.87973 + 86 5PZ 0.18982 -0.34312 -0.59733 -0.73241 -0.42425 + 66 67 68 69 70 + V V V V V + Eigenvalues -- 1.41846 1.42428 1.66584 1.77868 1.79794 + 1 1 C 1S 0.00000 -0.01664 -0.03817 0.00000 -0.00523 + 2 2S 0.00000 0.07408 -0.63913 0.00000 -0.09815 + 3 3S 0.00000 1.26510 4.24676 0.00000 0.43916 + 4 4S 0.00000 0.82475 2.26088 0.00000 0.42856 + 5 5PX 0.00000 -0.34734 0.04381 0.00000 -0.06120 + 6 5PY 0.00000 -0.41255 -0.12445 0.00000 0.02207 + 7 5PZ 0.49225 0.00000 0.00000 -0.04197 0.00000 + 8 6PX 0.00000 5.79735 -1.44124 0.00000 2.17531 + 9 6PY 0.00000 2.23804 3.43440 0.00000 0.48077 + 10 6PZ -7.09705 0.00000 0.00000 1.80364 0.00000 + 11 7PX 0.00000 0.75874 -0.00423 0.00000 0.49886 + 12 7PY 0.00000 0.04961 0.61604 0.00000 0.02555 + 13 7PZ -1.51878 0.00000 0.00000 0.49114 0.00000 + 14 8D 0 0.00000 -0.38950 0.11866 0.00000 0.49475 + 15 8D+1 0.39436 0.00000 0.00000 0.56792 0.00000 + 16 8D-1 0.17149 0.00000 0.00000 -0.79959 0.00000 + 17 8D+2 0.00000 0.15484 -0.10533 0.00000 -0.18911 + 18 8D-2 0.00000 -0.22087 -0.08096 0.00000 -0.84851 + 19 9D 0 0.00000 2.36808 -0.05501 0.00000 -1.63864 + 20 9D+1 -2.23721 0.00000 0.00000 -1.79454 0.00000 + 21 9D-1 -1.12976 0.00000 0.00000 2.82367 0.00000 + 22 9D+2 0.00000 -0.82831 1.42507 0.00000 0.57744 + 23 9D-2 0.00000 1.00528 0.56022 0.00000 2.96643 + 24 2 S 1S 0.00000 0.00152 -0.13474 0.00000 0.02446 + 25 2S 0.00000 -0.00950 -0.87772 0.00000 0.16119 + 26 3S 0.00000 0.00965 -3.23920 0.00000 0.59079 + 27 4S 0.00000 0.36933 12.22940 0.00000 -3.15605 + 28 5S 0.00000 -0.73781 3.09539 0.00000 -1.09673 + 29 6PX 0.00000 0.01463 0.05622 0.00000 -0.01219 + 30 6PY 0.00000 -0.04022 0.03214 0.00000 0.01671 + 31 6PZ -0.03109 0.00000 0.00000 0.01879 0.00000 + 32 7PX 0.00000 -0.07095 -0.45815 0.00000 0.09995 + 33 7PY 0.00000 0.24692 -0.15535 0.00000 -0.14067 + 34 7PZ 0.13066 0.00000 0.00000 -0.09544 0.00000 + 35 8PX 0.00000 -0.44872 6.08142 0.00000 -0.80196 + 36 8PY 0.00000 0.48368 2.02163 0.00000 0.70587 + 37 8PZ -0.12367 0.00000 0.00000 1.32034 0.00000 + 38 9PX 0.00000 -0.10447 0.31112 0.00000 -0.38179 + 39 9PY 0.00000 -0.34728 0.27619 0.00000 0.00635 + 40 9PZ 0.13301 0.00000 0.00000 -0.09526 0.00000 + 41 10D 0 0.00000 -0.15906 -0.09303 0.00000 0.00160 + 42 10D+1 0.07772 0.00000 0.00000 0.03169 0.00000 + 43 10D-1 0.62536 0.00000 0.00000 -0.10565 0.00000 + 44 10D+2 0.00000 0.39507 0.22486 0.00000 0.01080 + 45 10D-2 0.00000 -0.35286 -0.19869 0.00000 -0.07878 + 46 11D 0 0.00000 -0.08009 -1.18812 0.00000 0.36720 + 47 11D+1 0.16504 0.00000 0.00000 0.18506 0.00000 + 48 11D-1 -0.49502 0.00000 0.00000 0.81029 0.00000 + 49 11D+2 0.00000 -0.37541 0.63586 0.00000 -0.75710 + 50 11D-2 0.00000 0.13568 0.40834 0.00000 1.03891 + 51 3 H 1S 0.00000 -0.43202 -0.92880 0.00000 0.07587 + 52 2S 0.00000 1.85319 -8.91575 0.00000 3.84602 + 53 3S 0.00000 -0.19565 -0.23072 0.00000 0.32281 + 54 4PX 0.00000 -0.08392 0.10940 0.00000 0.00616 + 55 4PY 0.00000 -0.16537 0.09256 0.00000 -0.19078 + 56 4PZ -0.00141 0.00000 0.00000 0.00165 0.00000 + 57 5PX 0.00000 -0.45026 3.41060 0.00000 -1.52318 + 58 5PY 0.00000 0.67296 -0.99021 0.00000 0.20119 + 59 5PZ -0.12039 0.00000 0.00000 -0.03711 0.00000 + 60 4 H 1S 0.00000 0.77885 -0.40871 0.00000 0.00934 + 61 2S 0.00000 8.19451 -4.06122 0.00000 3.11921 + 62 3S 0.00000 0.29207 -0.23714 0.00000 0.32263 + 63 4PX 0.00000 0.03772 -0.03377 0.00000 0.10184 + 64 4PY 0.00000 0.12424 0.12166 0.00000 0.35596 + 65 4PZ -0.16785 0.00000 0.00000 -0.24746 0.00000 + 66 5PX 0.00000 1.95734 -0.77054 0.00000 1.40289 + 67 5PY 0.00000 -0.93005 0.57396 0.00000 0.70249 + 68 5PZ -0.13299 0.00000 0.00000 -1.31291 0.00000 + 69 5 H 1S 0.79931 -0.53344 -0.03079 -0.07963 0.01245 + 70 2S 9.07906 -5.50490 -2.43025 -2.38061 -2.03523 + 71 3S 0.98632 -0.12386 -0.54598 -0.35120 -0.25836 + 72 4PX 0.03929 0.09584 -0.07410 0.21127 -0.14716 + 73 4PY 0.08391 -0.01044 0.13206 -0.32417 -0.19503 + 74 4PZ -0.09933 -0.04557 0.04386 0.03367 0.17182 + 75 5PX -0.88908 0.91317 0.20310 1.13679 -0.63129 + 76 5PY -1.21883 0.57863 0.05027 -0.60629 -0.28076 + 77 5PZ -1.94122 1.01262 0.64786 0.58761 1.42026 + 78 6 H 1S -0.79931 -0.53344 -0.03079 0.07963 0.01245 + 79 2S -9.07906 -5.50490 -2.43025 2.38061 -2.03523 + 80 3S -0.98632 -0.12386 -0.54598 0.35120 -0.25836 + 81 4PX -0.03929 0.09584 -0.07410 -0.21127 -0.14716 + 82 4PY -0.08391 -0.01044 0.13206 0.32417 -0.19503 + 83 4PZ -0.09933 0.04557 -0.04386 0.03367 -0.17182 + 84 5PX 0.88908 0.91317 0.20310 -1.13679 -0.63129 + 85 5PY 1.21883 0.57863 0.05027 0.60629 -0.28076 + 86 5PZ -1.94122 -1.01262 -0.64786 0.58761 -1.42026 + 71 72 73 74 75 + V V V V V + Eigenvalues -- 1.87004 1.89521 1.91226 2.05421 2.06417 + 1 1 C 1S 0.00000 0.00000 -0.07721 0.00000 -0.23206 + 2 2S 0.00000 0.00000 -0.95362 0.00000 -2.54316 + 3 3S 0.00000 0.00000 5.36806 0.00000 16.08700 + 4 4S 0.00000 0.00000 1.33390 0.00000 5.46583 + 5 5PX 0.00000 0.00000 0.01906 0.00000 0.05948 + 6 5PY 0.00000 0.00000 0.13078 0.00000 -0.08291 + 7 5PZ -0.00538 0.03060 0.00000 0.05282 0.00000 + 8 6PX 0.00000 0.00000 -0.08760 0.00000 -1.49070 + 9 6PY 0.00000 0.00000 0.27337 0.00000 2.29046 + 10 6PZ 0.03738 -0.86558 0.00000 -3.77609 0.00000 + 11 7PX 0.00000 0.00000 -0.54015 0.00000 -0.12557 + 12 7PY 0.00000 0.00000 0.09174 0.00000 -0.05349 + 13 7PZ -0.02147 -0.21207 0.00000 -0.07210 0.00000 + 14 8D 0 0.00000 0.00000 -0.07798 0.00000 0.19266 + 15 8D+1 -0.01855 -0.08200 0.00000 0.02619 0.00000 + 16 8D-1 0.02440 0.02585 0.00000 0.36215 0.00000 + 17 8D+2 0.00000 0.00000 -0.06701 0.00000 0.40666 + 18 8D-2 0.00000 0.00000 -0.09981 0.00000 0.20172 + 19 9D 0 0.00000 0.00000 0.19522 0.00000 0.13958 + 20 9D+1 0.11132 -0.05985 0.00000 -0.66720 0.00000 + 21 9D-1 -0.09430 -0.16594 0.00000 -0.61596 0.00000 + 22 9D+2 0.00000 0.00000 0.11371 0.00000 0.24361 + 23 9D-2 0.00000 0.00000 -0.19229 0.00000 -0.18800 + 24 2 S 1S 0.00000 0.00000 0.00375 0.00000 0.02075 + 25 2S 0.00000 0.00000 0.07982 0.00000 0.11025 + 26 3S 0.00000 0.00000 0.16903 0.00000 0.46057 + 27 4S 0.00000 0.00000 -1.27130 0.00000 -1.10159 + 28 5S 0.00000 0.00000 0.09666 0.00000 -1.58340 + 29 6PX 0.00000 0.00000 0.00947 0.00000 -0.02135 + 30 6PY 0.00000 0.00000 0.02415 0.00000 -0.03764 + 31 6PZ -0.00151 0.02873 0.00000 -0.02181 0.00000 + 32 7PX 0.00000 0.00000 -0.02093 0.00000 0.09027 + 33 7PY 0.00000 0.00000 -0.19152 0.00000 0.19840 + 34 7PZ 0.01684 -0.08565 0.00000 0.06216 0.00000 + 35 8PX 0.00000 0.00000 -0.70979 0.00000 -0.32794 + 36 8PY 0.00000 0.00000 0.19819 0.00000 -0.90988 + 37 8PZ -0.13897 0.10138 0.00000 0.10148 0.00000 + 38 9PX 0.00000 0.00000 0.05520 0.00000 0.02972 + 39 9PY 0.00000 0.00000 0.01366 0.00000 -0.41815 + 40 9PZ -0.00393 0.21567 0.00000 0.04166 0.00000 + 41 10D 0 0.00000 0.00000 0.09356 0.00000 -0.03331 + 42 10D+1 -0.01026 -0.49424 0.00000 0.04164 0.00000 + 43 10D-1 0.00654 0.10818 0.00000 0.25737 0.00000 + 44 10D+2 0.00000 0.00000 0.20765 0.00000 -0.06552 + 45 10D-2 0.00000 0.00000 0.26129 0.00000 0.13607 + 46 11D 0 0.00000 0.00000 0.00969 0.00000 0.20274 + 47 11D+1 -0.09417 0.32764 0.00000 -0.00280 0.00000 + 48 11D-1 -0.04731 -0.16795 0.00000 0.03178 0.00000 + 49 11D+2 0.00000 0.00000 -0.39091 0.00000 0.42154 + 50 11D-2 0.00000 0.00000 -0.10085 0.00000 -0.20637 + 51 3 H 1S 0.00000 0.00000 0.11778 0.00000 -0.05075 + 52 2S 0.00000 0.00000 1.07707 0.00000 0.52866 + 53 3S 0.00000 0.00000 0.07098 0.00000 0.07090 + 54 4PX 0.00000 0.00000 -0.15609 0.00000 0.07712 + 55 4PY 0.00000 0.00000 -0.95302 0.00000 0.07349 + 56 4PZ 0.09928 1.15911 0.00000 -0.04037 0.00000 + 57 5PX 0.00000 0.00000 -0.35546 0.00000 -0.31177 + 58 5PY 0.00000 0.00000 0.62757 0.00000 0.27706 + 59 5PZ 0.06579 -0.82455 0.00000 -0.01191 0.00000 + 60 4 H 1S 0.00000 0.00000 -0.22641 0.00000 -0.89132 + 61 2S 0.00000 0.00000 -1.58961 0.00000 -7.02903 + 62 3S 0.00000 0.00000 -0.74852 0.00000 -0.53632 + 63 4PX 0.00000 0.00000 -0.17697 0.00000 0.06854 + 64 4PY 0.00000 0.00000 -0.39291 0.00000 0.14711 + 65 4PZ 0.66532 -0.08404 0.00000 0.61367 0.00000 + 66 5PX 0.00000 0.00000 -0.33893 0.00000 -2.43475 + 67 5PY 0.00000 0.00000 0.41023 0.00000 0.41756 + 68 5PZ -0.52929 0.07980 0.00000 -0.36265 0.00000 + 69 5 H 1S -0.02672 0.02507 -0.10831 0.43815 -0.72600 + 70 2S 0.02956 1.45542 -1.99724 4.75022 -4.16331 + 71 3S 0.02612 0.12620 0.08367 -0.16922 -0.51411 + 72 4PX 0.57346 -0.02958 -0.12234 -0.07252 0.22755 + 73 4PY 0.05135 -0.03685 0.20403 -0.61139 -0.23916 + 74 4PZ -0.33689 0.03289 0.02798 0.39173 0.03660 + 75 5PX -0.54910 -0.15237 0.50915 -0.62550 0.59670 + 76 5PY -0.01531 -0.20709 0.46103 -0.12038 0.55952 + 77 5PZ 0.27909 -0.49533 0.48270 -1.47114 1.15954 + 78 6 H 1S 0.02672 -0.02507 -0.10831 -0.43815 -0.72600 + 79 2S -0.02956 -1.45542 -1.99724 -4.75022 -4.16331 + 80 3S -0.02612 -0.12620 0.08367 0.16922 -0.51411 + 81 4PX -0.57346 0.02958 -0.12234 0.07252 0.22755 + 82 4PY -0.05135 0.03685 0.20403 0.61139 -0.23916 + 83 4PZ -0.33689 0.03289 -0.02798 0.39173 -0.03660 + 84 5PX 0.54910 0.15237 0.50915 0.62550 0.59670 + 85 5PY 0.01531 0.20709 0.46103 0.12038 0.55952 + 86 5PZ 0.27909 -0.49533 -0.48270 -1.47114 -1.15954 + 76 77 78 79 80 + V V V V V + Eigenvalues -- 2.10466 2.20351 2.21183 2.22154 2.39100 + 1 1 C 1S -0.05615 -0.08817 0.00000 0.13214 0.04235 + 2 2S -0.59614 -0.75363 0.00000 1.04740 0.34697 + 3 3S 3.95507 4.19939 0.00000 -5.41243 -0.32127 + 4 4S 1.95523 1.57087 0.00000 -2.42663 -0.05831 + 5 5PX -0.01122 -0.54458 0.00000 -0.32416 0.21167 + 6 5PY -0.10497 0.14359 0.00000 -0.32564 -0.00035 + 7 5PZ 0.00000 0.00000 0.67788 0.00000 0.00000 + 8 6PX 3.56636 5.78266 0.00000 2.60608 -0.20555 + 9 6PY 1.32310 -2.96961 0.00000 5.93243 4.18201 + 10 6PZ 0.00000 0.00000 -6.22947 0.00000 0.00000 + 11 7PX 0.18874 0.55627 0.00000 0.26510 -0.11593 + 12 7PY -0.19117 -0.50928 0.00000 0.73252 0.18997 + 13 7PZ 0.00000 0.00000 -0.82135 0.00000 0.00000 + 14 8D 0 0.00085 0.15632 0.00000 0.74976 -0.12722 + 15 8D+1 0.00000 0.00000 -0.56461 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.55882 0.00000 0.00000 + 17 8D+2 0.31117 -0.70028 0.00000 0.69281 -0.05355 + 18 8D-2 -0.25366 0.41499 0.00000 0.27555 -0.02581 + 19 9D 0 0.72351 0.54153 0.00000 0.67932 0.56765 + 20 9D+1 0.00000 0.00000 -0.66421 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.57171 0.00000 0.00000 + 22 9D+2 -0.45640 -1.09715 0.00000 0.74912 1.12751 + 23 9D-2 0.39969 0.41843 0.00000 0.10698 0.28998 + 24 2 S 1S 0.01985 0.02209 0.00000 -0.04407 -0.05381 + 25 2S 0.07737 0.32327 0.00000 -0.51490 -0.25534 + 26 3S 0.40474 0.78862 0.00000 -1.39375 -1.17793 + 27 4S -0.73187 -3.90501 0.00000 6.44998 4.04864 + 28 5S -1.40261 -1.44015 0.00000 2.50356 1.36720 + 29 6PX -0.00905 0.03847 0.00000 0.00202 0.13531 + 30 6PY -0.02891 0.05075 0.00000 -0.11465 -0.04768 + 31 6PZ 0.00000 0.00000 0.00346 0.00000 0.00000 + 32 7PX 0.11570 -0.19089 0.00000 -0.02826 -0.66995 + 33 7PY 0.17130 -0.16730 0.00000 0.42752 0.19576 + 34 7PZ 0.00000 0.00000 -0.00333 0.00000 0.00000 + 35 8PX -0.89214 -0.12959 0.00000 0.02039 -0.06997 + 36 8PY -0.12373 -3.02045 0.00000 4.76905 3.27788 + 37 8PZ 0.00000 0.00000 0.14317 0.00000 0.00000 + 38 9PX -0.13469 0.11182 0.00000 0.01869 0.05064 + 39 9PY -0.30789 -0.37598 0.00000 0.31402 0.06291 + 40 9PZ 0.00000 0.00000 0.07720 0.00000 0.00000 + 41 10D 0 -0.13133 0.24553 0.00000 -0.37170 0.24574 + 42 10D+1 0.00000 0.00000 0.04003 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 -0.03507 0.00000 0.00000 + 44 10D+2 -0.09704 0.15015 0.00000 -0.50365 -0.75292 + 45 10D-2 -0.35884 0.05679 0.00000 0.06952 0.17152 + 46 11D 0 0.28709 0.37864 0.00000 -0.61024 -0.51887 + 47 11D+1 0.00000 0.00000 0.02907 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.07400 0.00000 0.00000 + 49 11D+2 -0.03264 0.80744 0.00000 -1.24334 -0.69332 + 50 11D-2 -0.03156 -0.37027 0.00000 0.13225 0.04576 + 51 3 H 1S 0.15067 0.15172 0.00000 -0.04874 0.44159 + 52 2S 1.04022 -0.13204 0.00000 0.09507 0.46734 + 53 3S -0.04258 -0.26375 0.00000 -0.07091 -0.35946 + 54 4PX 0.17942 -0.27786 0.00000 -0.06679 -1.15070 + 55 4PY 0.50664 0.16516 0.00000 -0.38133 0.08451 + 56 4PZ 0.00000 0.00000 -0.02372 0.00000 0.00000 + 57 5PX -0.34882 0.09456 0.00000 0.02574 0.09653 + 58 5PY -0.23885 0.24506 0.00000 0.03369 0.02437 + 59 5PZ 0.00000 0.00000 -0.09441 0.00000 0.00000 + 60 4 H 1S 0.27958 1.03968 0.00000 0.33890 -0.03533 + 61 2S 3.87548 7.46248 0.00000 3.34957 -1.74116 + 62 3S -0.23554 0.50118 0.00000 0.34070 -0.29664 + 63 4PX -0.19645 -0.52725 0.00000 -0.08182 0.07086 + 64 4PY -0.60497 0.23884 0.00000 0.08294 -0.44352 + 65 4PZ 0.00000 0.00000 -0.01064 0.00000 0.00000 + 66 5PX 1.14204 2.53536 0.00000 1.09109 -0.46975 + 67 5PY -0.07687 -0.60368 0.00000 -0.80922 0.40093 + 68 5PZ 0.00000 0.00000 0.21425 0.00000 0.00000 + 69 5 H 1S -0.50196 -0.53273 0.91283 -0.27498 -0.12048 + 70 2S -3.87371 -3.86233 6.99263 -2.05919 -1.46677 + 71 3S -0.02143 -0.19522 0.68183 -0.08428 0.12466 + 72 4PX -0.52496 -0.07861 0.21348 -0.15767 0.02003 + 73 4PY 0.17684 -0.11330 0.27385 -0.06771 -0.44191 + 74 4PZ 0.15925 -0.06544 0.36294 -0.28868 0.27528 + 75 5PX 0.89871 0.54161 -1.18556 0.34061 0.08666 + 76 5PY 0.10877 0.74316 -1.02574 0.02950 0.19580 + 77 5PZ 0.93572 1.05893 -2.01592 0.81662 0.27575 + 78 6 H 1S -0.50196 -0.53273 -0.91283 -0.27498 -0.12048 + 79 2S -3.87371 -3.86233 -6.99263 -2.05919 -1.46677 + 80 3S -0.02143 -0.19522 -0.68183 -0.08428 0.12466 + 81 4PX -0.52496 -0.07861 -0.21348 -0.15767 0.02003 + 82 4PY 0.17684 -0.11330 -0.27385 -0.06771 -0.44191 + 83 4PZ -0.15925 0.06544 0.36294 0.28868 -0.27528 + 84 5PX 0.89871 0.54161 1.18556 0.34061 0.08666 + 85 5PY 0.10877 0.74316 1.02574 0.02950 0.19580 + 86 5PZ -0.93572 -1.05893 -2.01592 -0.81662 -0.27575 + 81 82 83 84 85 + V V V V V + Eigenvalues -- 2.43676 2.50768 2.54256 2.82735 2.91682 + 1 1 C 1S 0.05983 0.00000 0.02893 -0.05184 0.00000 + 2 2S 0.59912 0.00000 0.28216 1.21660 0.00000 + 3 3S -0.97680 0.00000 -1.47697 2.73368 0.00000 + 4 4S 0.34715 0.00000 -0.14063 2.83856 0.00000 + 5 5PX -0.22273 0.00000 0.06789 -0.16533 0.00000 + 6 5PY -0.16602 0.00000 0.00656 0.56471 0.00000 + 7 5PZ 0.00000 -0.13675 0.00000 0.00000 1.21510 + 8 6PX 0.02570 0.00000 1.46296 -0.32535 0.00000 + 9 6PY 6.89942 0.00000 1.32964 1.77699 0.00000 + 10 6PZ 0.00000 -1.92713 0.00000 0.00000 3.23270 + 11 7PX 0.14421 0.00000 -0.02733 -0.03192 0.00000 + 12 7PY 0.43826 0.00000 0.04197 -0.17105 0.00000 + 13 7PZ 0.00000 0.04183 0.00000 0.00000 0.74550 + 14 8D 0 -0.09976 0.00000 -0.68353 0.31414 0.00000 + 15 8D+1 0.00000 0.81180 0.00000 0.00000 1.32355 + 16 8D-1 0.00000 -0.70047 0.00000 0.00000 1.00292 + 17 8D+2 -0.44181 0.00000 0.21733 0.74228 0.00000 + 18 8D-2 -0.19379 0.00000 0.75310 -0.02280 0.00000 + 19 9D 0 1.27471 0.00000 0.18034 0.02046 0.00000 + 20 9D+1 0.00000 -0.21698 0.00000 0.00000 -0.28583 + 21 9D-1 0.00000 -0.42900 0.00000 0.00000 -0.19045 + 22 9D+2 2.03060 0.00000 0.32331 -0.00688 0.00000 + 23 9D-2 -0.03725 0.00000 0.42866 0.00239 0.00000 + 24 2 S 1S -0.03728 0.00000 -0.01134 0.00200 0.00000 + 25 2S -0.48477 0.00000 -0.15087 -0.04621 0.00000 + 26 3S -1.23816 0.00000 -0.38014 -0.03394 0.00000 + 27 4S 6.27529 0.00000 1.63616 0.52343 0.00000 + 28 5S 1.72557 0.00000 0.64047 -1.12453 0.00000 + 29 6PX -0.10461 0.00000 -0.05485 -0.00200 0.00000 + 30 6PY 0.00834 0.00000 0.02220 -0.04215 0.00000 + 31 6PZ 0.00000 0.00948 0.00000 0.00000 -0.00565 + 32 7PX 0.52960 0.00000 0.21515 0.00873 0.00000 + 33 7PY -0.09951 0.00000 -0.15332 0.20406 0.00000 + 34 7PZ 0.00000 -0.00620 0.00000 0.00000 0.02901 + 35 8PX -0.97769 0.00000 0.42193 -0.10268 0.00000 + 36 8PY 6.05446 0.00000 1.53753 0.40774 0.00000 + 37 8PZ 0.00000 -0.23994 0.00000 0.00000 -0.47296 + 38 9PX -0.08669 0.00000 0.10300 0.05577 0.00000 + 39 9PY 0.42687 0.00000 0.12109 -0.37071 0.00000 + 40 9PZ 0.00000 -0.00763 0.00000 0.00000 -0.16875 + 41 10D 0 -0.34196 0.00000 -0.10359 -0.08157 0.00000 + 42 10D+1 0.00000 -0.04090 0.00000 0.00000 -0.06806 + 43 10D-1 0.00000 -0.13294 0.00000 0.00000 0.02739 + 44 10D+2 0.34195 0.00000 0.22614 -0.15326 0.00000 + 45 10D-2 -0.19673 0.00000 0.12580 -0.00423 0.00000 + 46 11D 0 -0.75292 0.00000 -0.15690 -0.04246 0.00000 + 47 11D+1 0.00000 -0.08353 0.00000 0.00000 0.09771 + 48 11D-1 0.00000 -0.11747 0.00000 0.00000 -0.31096 + 49 11D+2 -1.87745 0.00000 -0.54672 -0.07963 0.00000 + 50 11D-2 0.31223 0.00000 0.39837 0.09743 0.00000 + 51 3 H 1S -0.47814 0.00000 -0.23627 -0.00976 0.00000 + 52 2S 1.94305 0.00000 0.03858 0.27714 0.00000 + 53 3S 0.12809 0.00000 -0.06513 -0.11124 0.00000 + 54 4PX 0.81380 0.00000 0.36182 -0.00175 0.00000 + 55 4PY -0.21621 0.00000 -0.29378 -0.01468 0.00000 + 56 4PZ 0.00000 0.09410 0.00000 0.00000 0.00911 + 57 5PX -1.01708 0.00000 -0.15216 -0.15110 0.00000 + 58 5PY -0.00393 0.00000 -0.07808 -0.04636 0.00000 + 59 5PZ 0.00000 -0.05014 0.00000 0.00000 0.01424 + 60 4 H 1S -0.10112 0.00000 0.06385 -0.97780 0.00000 + 61 2S -2.46396 0.00000 2.54368 -1.59957 0.00000 + 62 3S 0.00677 0.00000 -0.05829 -0.15061 0.00000 + 63 4PX -0.36797 0.00000 0.16000 -1.06797 0.00000 + 64 4PY -0.71936 0.00000 0.53927 0.30701 0.00000 + 65 4PZ 0.00000 0.95062 0.00000 0.00000 0.08851 + 66 5PX -0.40422 0.00000 0.98724 -0.16220 0.00000 + 67 5PY 0.36116 0.00000 -0.35581 -0.20517 0.00000 + 68 5PZ 0.00000 -0.21390 0.00000 0.00000 -0.68129 + 69 5 H 1S -0.01822 0.18544 0.06479 -0.72314 -1.55367 + 70 2S -3.04608 2.63018 -1.68542 -1.50666 -1.91834 + 71 3S -0.30064 -0.14583 0.01846 -0.14741 -0.40924 + 72 4PX 0.23961 -0.56125 -0.58016 0.40857 0.47052 + 73 4PY -0.58465 0.45152 -0.39956 0.35371 0.43744 + 74 4PZ -0.02070 0.03200 0.50413 0.74556 0.99831 + 75 5PX 0.24098 -0.28112 0.30752 0.13589 0.40270 + 76 5PY 0.68397 -0.38906 0.34101 -0.18306 0.33015 + 77 5PZ 0.52930 -0.74477 0.35983 0.14528 0.04442 + 78 6 H 1S -0.01822 -0.18544 0.06479 -0.72314 1.55367 + 79 2S -3.04608 -2.63018 -1.68542 -1.50666 1.91834 + 80 3S -0.30064 0.14583 0.01846 -0.14741 0.40924 + 81 4PX 0.23961 0.56125 -0.58016 0.40857 -0.47052 + 82 4PY -0.58465 -0.45152 -0.39956 0.35371 -0.43744 + 83 4PZ 0.02070 0.03200 -0.50413 -0.74556 0.99831 + 84 5PX 0.24098 0.28112 0.30752 0.13589 -0.40270 + 85 5PY 0.68397 0.38906 0.34101 -0.18306 -0.33015 + 86 5PZ -0.52930 -0.74477 -0.35983 -0.14528 0.04442 + 86 + V + Eigenvalues -- 2.94175 + 1 1 C 1S 0.01015 + 2 2S 0.24342 + 3 3S -0.43014 + 4 4S 0.30386 + 5 5PX 1.17859 + 6 5PY 0.11478 + 7 5PZ 0.00000 + 8 6PX 3.13673 + 9 6PY 1.13825 + 10 6PZ 0.00000 + 11 7PX 0.80226 + 12 7PY 0.04257 + 13 7PZ 0.00000 + 14 8D 0 1.26917 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 -0.74446 + 18 8D-2 0.84752 + 19 9D 0 -0.21418 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 0.39626 + 23 9D-2 -0.10391 + 24 2 S 1S -0.00642 + 25 2S -0.10356 + 26 3S -0.24032 + 27 4S 1.44434 + 28 5S 0.48832 + 29 6PX -0.01994 + 30 6PY 0.00359 + 31 6PZ 0.00000 + 32 7PX 0.09077 + 33 7PY -0.03482 + 34 7PZ 0.00000 + 35 8PX 0.01072 + 36 8PY 0.94490 + 37 8PZ 0.00000 + 38 9PX -0.01983 + 39 9PY 0.02587 + 40 9PZ 0.00000 + 41 10D 0 -0.14247 + 42 10D+1 0.00000 + 43 10D-1 0.00000 + 44 10D+2 0.11568 + 45 10D-2 -0.06961 + 46 11D 0 -0.03727 + 47 11D+1 0.00000 + 48 11D-1 0.00000 + 49 11D+2 -0.24146 + 50 11D-2 0.01505 + 51 3 H 1S -0.07764 + 52 2S -0.63413 + 53 3S -0.17778 + 54 4PX 0.22475 + 55 4PY -0.09778 + 56 4PZ 0.00000 + 57 5PX 0.10284 + 58 5PY -0.30613 + 59 5PZ 0.00000 + 60 4 H 1S 1.68819 + 61 2S 2.04159 + 62 3S 0.57003 + 63 4PX 1.22106 + 64 4PY -0.37670 + 65 4PZ 0.00000 + 66 5PX 0.37580 + 67 5PY -0.39129 + 68 5PZ 0.00000 + 69 5 H 1S -0.93878 + 70 2S -1.55451 + 71 3S -0.31125 + 72 4PX 0.40233 + 73 4PY 0.27614 + 74 4PZ 0.60794 + 75 5PX -0.44157 + 76 5PY 0.17438 + 77 5PZ 0.49842 + 78 6 H 1S -0.93878 + 79 2S -1.55451 + 80 3S -0.31125 + 81 4PX 0.40233 + 82 4PY 0.27614 + 83 4PZ -0.60794 + 84 5PX -0.44157 + 85 5PY 0.17438 + 86 5PZ -0.49842 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03027 + 2 2S -0.04974 0.14182 + 3 3S -0.06873 0.07825 0.05942 + 4 4S -0.01446 0.00826 0.00204 0.00179 + 5 5PX -0.00025 0.00112 -0.00356 -0.00620 0.19183 + 6 5PY -0.00359 0.01048 -0.04066 0.00960 0.00125 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.00112 0.00302 0.00071 -0.00199 0.06446 + 9 6PY 0.02426 -0.03978 -0.05963 0.00568 -0.00490 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00169 0.00332 0.00317 -0.00007 0.00077 + 12 7PY 0.00721 -0.01196 -0.01035 -0.00013 0.00389 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00078 -0.00092 -0.00291 -0.00002 0.00938 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00142 -0.00188 -0.00443 0.00065 -0.00700 + 18 8D-2 -0.00010 0.00031 -0.00014 -0.00009 0.00443 + 19 9D 0 0.00470 -0.00858 -0.00720 0.00034 -0.00893 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00466 -0.00774 -0.00684 -0.00006 0.00629 + 23 9D-2 -0.00010 0.00007 0.00059 0.00011 -0.00969 + 24 2 S 1S -0.00050 0.00045 0.00032 0.00204 0.00068 + 25 2S 0.00162 -0.00207 -0.00030 -0.00854 -0.00419 + 26 3S -0.00252 0.00002 0.00192 0.00714 0.00210 + 27 4S 0.01422 -0.02277 -0.02549 0.00826 0.03275 + 28 5S 0.01309 -0.01756 -0.01389 -0.00113 0.02821 + 29 6PX 0.00006 0.00037 -0.00045 -0.00007 0.00039 + 30 6PY 0.01196 -0.02270 -0.03570 0.00364 -0.00145 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00110 0.00217 0.00032 -0.00299 + 33 7PY -0.02501 0.04769 0.07711 -0.00924 0.00319 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.00878 0.01402 0.01746 -0.00124 0.00509 + 36 8PY 0.00301 0.00284 0.02642 -0.00608 0.00206 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00269 0.00459 0.00520 -0.00029 -0.00104 + 39 9PY 0.00419 -0.00619 -0.00348 -0.00063 0.00511 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00263 -0.00514 -0.00594 0.00013 0.00180 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00614 -0.01212 -0.01387 0.00117 -0.00302 + 45 10D-2 -0.00046 0.00089 0.00133 -0.00067 0.01239 + 46 11D 0 -0.00060 0.00007 -0.00032 0.00019 -0.00018 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 -0.00491 0.00619 0.00549 -0.00018 0.00267 + 50 11D-2 -0.00046 0.00134 0.00135 -0.00011 0.00122 + 51 3 H 1S 0.00327 -0.00863 -0.01053 0.00487 -0.01620 + 52 2S 0.01562 -0.02597 -0.02580 0.00281 -0.04844 + 53 3S 0.00388 -0.00704 -0.00630 0.00020 -0.00195 + 54 4PX 0.00013 0.00011 0.00021 -0.00054 0.00138 + 55 4PY -0.00036 0.00051 0.00139 -0.00017 -0.00041 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00531 0.00862 0.00833 -0.00047 0.01111 + 58 5PY 0.00191 -0.00375 -0.00244 0.00000 -0.00704 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.03526 0.07207 0.03231 0.01202 -0.16590 + 61 2S -0.00513 0.02494 0.01350 0.00531 -0.11414 + 62 3S -0.00366 0.00823 0.00813 0.00001 -0.00661 + 63 4PX -0.00505 0.00973 0.00467 0.00106 -0.00845 + 64 4PY 0.00110 -0.00205 -0.00209 -0.00010 0.00419 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00146 0.00731 0.00415 0.00097 -0.01832 + 67 5PY -0.00204 0.00175 0.00312 -0.00037 0.00165 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738 + 70 2S -0.00562 0.02619 0.00930 0.00019 0.05724 + 71 3S -0.00007 0.00162 0.00066 0.00005 0.00093 + 72 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287 + 73 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213 + 74 4PZ 0.00414 -0.00809 -0.00318 -0.00054 -0.00576 + 75 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849 + 76 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200 + 77 5PZ 0.00080 -0.00516 -0.00204 -0.00014 -0.00788 + 78 6 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738 + 79 2S -0.00562 0.02619 0.00930 0.00019 0.05724 + 80 3S -0.00007 0.00162 0.00066 0.00005 0.00093 + 81 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287 + 82 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213 + 83 4PZ -0.00414 0.00809 0.00318 0.00054 0.00576 + 84 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849 + 85 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200 + 86 5PZ -0.00080 0.00516 0.00204 0.00014 0.00788 + 6 7 8 9 10 + 6 5PY 0.15375 + 7 5PZ 0.00000 0.19280 + 8 6PX -0.00006 0.00000 0.02285 + 9 6PY 0.11703 0.00000 -0.00392 0.10808 + 10 6PZ 0.00000 0.06103 0.00000 0.00000 0.02023 + 11 7PX -0.00393 0.00000 0.00062 -0.00448 0.00000 + 12 7PY 0.01071 0.00000 0.00103 0.01245 0.00000 + 13 7PZ 0.00000 -0.00487 0.00000 0.00000 -0.00166 + 14 8D 0 0.00740 0.00000 0.00304 0.00573 0.00000 + 15 8D+1 0.00000 0.00978 0.00000 0.00000 0.00299 + 16 8D-1 0.00000 0.00655 0.00000 0.00000 0.00136 + 17 8D+2 0.01196 0.00000 -0.00239 0.00984 0.00000 + 18 8D-2 0.00040 0.00000 0.00105 0.00048 0.00000 + 19 9D 0 0.00766 0.00000 -0.00316 0.00930 0.00000 + 20 9D+1 0.00000 -0.00750 0.00000 0.00000 -0.00211 + 21 9D-1 0.00000 -0.01180 0.00000 0.00000 -0.00421 + 22 9D+2 0.00652 0.00000 0.00173 0.00815 0.00000 + 23 9D-2 -0.00095 0.00000 -0.00363 -0.00048 0.00000 + 24 2 S 1S -0.00570 0.00000 -0.00100 0.00129 0.00000 + 25 2S 0.01990 0.00000 0.00413 -0.00971 0.00000 + 26 3S -0.03668 0.00000 -0.00287 -0.00762 0.00000 + 27 4S 0.00146 0.00000 0.00212 0.03577 0.00000 + 28 5S 0.00747 0.00000 0.00737 0.01332 0.00000 + 29 6PX -0.00023 0.00000 -0.00711 0.00467 0.00000 + 30 6PY 0.06807 0.00000 -0.00241 0.06364 0.00000 + 31 6PZ 0.00000 0.00296 0.00000 0.00000 -0.00680 + 32 7PX 0.00038 0.00000 0.01397 -0.01144 0.00000 + 33 7PY -0.15340 0.00000 0.00484 -0.14384 0.00000 + 34 7PZ 0.00000 -0.00861 0.00000 0.00000 0.01476 + 35 8PX -0.02227 0.00000 0.01217 -0.03197 0.00000 + 36 8PY -0.07619 0.00000 0.00297 -0.06547 0.00000 + 37 8PZ 0.00000 -0.02736 0.00000 0.00000 0.00692 + 38 9PX -0.00783 0.00000 -0.00016 -0.00796 0.00000 + 39 9PY -0.00016 0.00000 0.00224 0.00112 0.00000 + 40 9PZ 0.00000 -0.00794 0.00000 0.00000 -0.00049 + 41 10D 0 0.00913 0.00000 -0.00057 0.00961 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00032 + 43 10D-1 0.00000 0.01116 0.00000 0.00000 0.00374 + 44 10D+2 0.02260 0.00000 0.00033 0.02132 0.00000 + 45 10D-2 -0.00330 0.00000 0.00398 -0.00329 0.00000 + 46 11D 0 0.00066 0.00000 -0.00032 0.00097 0.00000 + 47 11D+1 0.00000 0.00296 0.00000 0.00000 0.00106 + 48 11D-1 0.00000 -0.00368 0.00000 0.00000 -0.00114 + 49 11D+2 -0.00555 0.00000 0.00140 -0.00712 0.00000 + 50 11D-2 -0.00177 0.00000 0.00061 -0.00208 0.00000 + 51 3 H 1S 0.01648 0.00000 0.00682 0.01321 0.00000 + 52 2S 0.04045 0.00000 -0.01191 0.03826 0.00000 + 53 3S 0.00768 0.00000 0.00002 0.00793 0.00000 + 54 4PX 0.00033 0.00000 -0.00042 -0.00008 0.00000 + 55 4PY -0.00341 0.00000 0.00011 -0.00304 0.00000 + 56 4PZ 0.00000 -0.00081 0.00000 0.00000 0.00030 + 57 5PX -0.01175 0.00000 0.00396 -0.01228 0.00000 + 58 5PY 0.00159 0.00000 -0.00254 0.00258 0.00000 + 59 5PZ 0.00000 -0.00302 0.00000 0.00000 -0.00035 + 60 4 H 1S 0.04268 0.00000 -0.05376 0.01310 0.00000 + 61 2S 0.01385 0.00000 -0.03421 0.00144 0.00000 + 62 3S -0.01028 0.00000 -0.00169 -0.01105 0.00000 + 63 4PX 0.00376 0.00000 -0.00266 -0.00009 0.00000 + 64 4PY 0.00271 0.00000 0.00134 0.00270 0.00000 + 65 4PZ 0.00000 0.00602 0.00000 0.00000 0.00190 + 66 5PX 0.00228 0.00000 -0.00510 -0.00124 0.00000 + 67 5PY -0.00731 0.00000 0.00003 -0.00586 0.00000 + 68 5PZ 0.00000 -0.00195 0.00000 0.00000 -0.00044 + 69 5 H 1S 0.05392 0.14271 0.02686 0.01493 0.04414 + 70 2S 0.01400 0.10426 0.01816 0.00154 0.02968 + 71 3S 0.00057 0.01291 -0.00006 0.00015 0.00361 + 72 4PX -0.00226 -0.00577 0.00087 -0.00034 -0.00185 + 73 4PY 0.00211 -0.00415 -0.00075 0.00271 -0.00129 + 74 4PZ -0.00459 -0.00498 -0.00207 -0.00070 -0.00160 + 75 5PX 0.00102 -0.00683 -0.00275 0.00249 -0.00194 + 76 5PY -0.00564 -0.00175 -0.00028 -0.00474 -0.00017 + 77 5PZ -0.00223 -0.01729 -0.00251 0.00002 -0.00494 + 78 6 H 1S 0.05392 -0.14271 0.02686 0.01493 -0.04414 + 79 2S 0.01400 -0.10426 0.01816 0.00154 -0.02968 + 80 3S 0.00057 -0.01291 -0.00006 0.00015 -0.00361 + 81 4PX -0.00226 0.00577 0.00087 -0.00034 0.00185 + 82 4PY 0.00211 0.00415 -0.00075 0.00271 0.00129 + 83 4PZ 0.00459 -0.00498 0.00207 0.00070 -0.00160 + 84 5PX 0.00102 0.00683 -0.00275 0.00249 0.00194 + 85 5PY -0.00564 0.00175 -0.00028 -0.00474 0.00017 + 86 5PZ 0.00223 -0.01729 0.00251 -0.00002 -0.00494 + 11 12 13 14 15 + 11 7PX 0.00027 + 12 7PY -0.00058 0.00198 + 13 7PZ 0.00000 0.00000 0.00014 + 14 8D 0 -0.00020 0.00082 0.00000 0.00085 + 15 8D+1 0.00000 0.00000 -0.00023 0.00000 0.00051 + 16 8D-1 0.00000 0.00000 -0.00008 0.00000 0.00041 + 17 8D+2 -0.00039 0.00092 0.00000 0.00030 0.00000 + 18 8D-2 -0.00010 0.00009 0.00000 0.00025 0.00000 + 19 9D 0 -0.00045 0.00118 0.00000 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00016 0.00000 -0.00041 + 21 9D-1 0.00000 0.00000 0.00036 0.00000 -0.00055 + 22 9D+2 -0.00040 0.00134 0.00000 0.00067 0.00000 + 23 9D-2 -0.00011 -0.00029 0.00000 -0.00046 0.00000 + 24 2 S 1S 0.00014 -0.00031 0.00000 -0.00059 0.00000 + 25 2S -0.00052 0.00088 0.00000 0.00206 0.00000 + 26 3S -0.00005 -0.00179 0.00000 -0.00357 0.00000 + 27 4S -0.00263 0.00389 0.00000 0.00008 0.00000 + 28 5S -0.00098 0.00278 0.00000 0.00194 0.00000 + 29 6PX -0.00192 -0.00037 0.00000 0.00041 0.00000 + 30 6PY -0.00287 0.00748 0.00000 0.00321 0.00000 + 31 6PZ 0.00000 0.00000 0.00082 0.00000 0.00096 + 32 7PX 0.00378 0.00013 0.00000 -0.00109 0.00000 + 33 7PY 0.00599 -0.01613 0.00000 -0.00730 0.00000 + 34 7PZ 0.00000 0.00000 -0.00197 0.00000 -0.00238 + 35 8PX 0.00359 -0.00289 0.00000 -0.00146 0.00000 + 36 8PY 0.00267 -0.00613 0.00000 -0.00337 0.00000 + 37 8PZ 0.00000 0.00000 -0.00126 0.00000 -0.00312 + 38 9PX 0.00035 -0.00104 0.00000 -0.00046 0.00000 + 39 9PY 0.00003 0.00065 0.00000 0.00029 0.00000 + 40 9PZ 0.00000 0.00000 -0.00005 0.00000 -0.00063 + 41 10D 0 -0.00064 0.00118 0.00000 0.00066 0.00000 + 42 10D+1 0.00000 0.00000 -0.00004 0.00000 -0.00004 + 43 10D-1 0.00000 0.00000 -0.00031 0.00000 0.00054 + 44 10D+2 -0.00051 0.00279 0.00000 0.00088 0.00000 + 45 10D-2 0.00011 -0.00009 0.00000 0.00047 0.00000 + 46 11D 0 -0.00009 0.00005 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 -0.00009 0.00000 0.00014 + 48 11D-1 0.00000 0.00000 0.00009 0.00000 -0.00019 + 49 11D+2 0.00041 -0.00094 0.00000 -0.00020 0.00000 + 50 11D-2 0.00013 -0.00023 0.00000 -0.00004 0.00000 + 51 3 H 1S 0.00245 0.00212 0.00000 -0.00152 0.00000 + 52 2S -0.00071 0.00448 0.00000 -0.00051 0.00000 + 53 3S -0.00018 0.00119 0.00000 0.00028 0.00000 + 54 4PX -0.00023 -0.00001 0.00000 0.00025 0.00000 + 55 4PY 0.00016 -0.00031 0.00000 -0.00020 0.00000 + 56 4PZ 0.00000 0.00000 -0.00005 0.00000 -0.00010 + 57 5PX 0.00060 -0.00144 0.00000 -0.00014 0.00000 + 58 5PY -0.00020 0.00031 0.00000 -0.00020 0.00000 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 + 60 4 H 1S 0.00020 -0.00666 0.00000 -0.00681 0.00000 + 61 2S 0.00073 -0.00355 0.00000 -0.00524 0.00000 + 62 3S 0.00055 -0.00166 0.00000 -0.00091 0.00000 + 63 4PX 0.00011 -0.00077 0.00000 -0.00034 0.00000 + 64 4PY -0.00011 0.00047 0.00000 0.00036 0.00000 + 65 4PZ 0.00000 0.00000 -0.00015 0.00000 0.00031 + 66 5PX 0.00028 -0.00087 0.00000 -0.00088 0.00000 + 67 5PY 0.00010 -0.00068 0.00000 -0.00026 0.00000 + 68 5PZ 0.00000 0.00000 0.00003 0.00000 -0.00012 + 69 5 H 1S 0.00067 -0.00115 -0.00348 0.00559 0.00735 + 70 2S 0.00012 -0.00014 -0.00222 0.00331 0.00566 + 71 3S -0.00008 -0.00009 -0.00027 0.00009 0.00071 + 72 4PX -0.00005 0.00029 0.00015 0.00008 -0.00029 + 73 4PY -0.00013 0.00039 0.00010 0.00003 -0.00021 + 74 4PZ -0.00010 0.00027 0.00013 -0.00042 -0.00025 + 75 5PX -0.00013 0.00033 0.00014 -0.00033 -0.00037 + 76 5PY 0.00026 -0.00053 0.00000 -0.00042 -0.00013 + 77 5PZ -0.00004 0.00013 0.00037 -0.00045 -0.00094 + 78 6 H 1S 0.00067 -0.00115 0.00348 0.00559 -0.00735 + 79 2S 0.00012 -0.00014 0.00222 0.00331 -0.00566 + 80 3S -0.00008 -0.00009 0.00027 0.00009 -0.00071 + 81 4PX -0.00005 0.00029 -0.00015 0.00008 0.00029 + 82 4PY -0.00013 0.00039 -0.00010 0.00003 0.00021 + 83 4PZ 0.00010 -0.00027 0.00013 0.00042 -0.00025 + 84 5PX -0.00013 0.00033 -0.00014 -0.00033 0.00037 + 85 5PY 0.00026 -0.00053 0.00000 -0.00042 0.00013 + 86 5PZ 0.00004 -0.00013 0.00037 0.00045 -0.00094 + 16 17 18 19 20 + 16 8D-1 0.00078 + 17 8D+2 0.00000 0.00132 + 18 8D-2 0.00000 -0.00016 0.00027 + 19 9D 0 0.00000 0.00107 -0.00022 0.00140 + 20 9D+1 -0.00046 0.00000 0.00000 0.00000 0.00037 + 21 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00032 + 22 9D+2 0.00000 0.00035 0.00023 0.00059 0.00000 + 23 9D-2 0.00000 0.00033 -0.00008 0.00035 0.00000 + 24 2 S 1S 0.00000 -0.00122 0.00031 0.00011 0.00000 + 25 2S 0.00000 0.00459 -0.00127 -0.00079 0.00000 + 26 3S 0.00000 -0.00706 0.00176 -0.00070 0.00000 + 27 4S 0.00000 -0.00528 0.00426 0.00155 0.00000 + 28 5S 0.00000 -0.00034 0.00132 0.00025 0.00000 + 29 6PX 0.00000 -0.00028 0.00264 -0.00059 0.00000 + 30 6PY 0.00000 0.00534 0.00049 0.00545 0.00000 + 31 6PZ 0.00591 0.00000 0.00000 0.00000 -0.00241 + 32 7PX 0.00000 0.00064 -0.00590 0.00077 0.00000 + 33 7PY 0.00000 -0.01198 -0.00112 -0.01198 0.00000 + 34 7PZ -0.01394 0.00000 0.00000 0.00000 0.00546 + 35 8PX 0.00000 -0.00158 -0.00387 -0.00210 0.00000 + 36 8PY 0.00000 -0.00541 -0.00092 -0.00463 0.00000 + 37 8PZ -0.01309 0.00000 0.00000 0.00000 0.00563 + 38 9PX 0.00000 -0.00062 -0.00007 -0.00069 0.00000 + 39 9PY 0.00000 -0.00002 -0.00015 0.00016 0.00000 + 40 9PZ -0.00185 0.00000 0.00000 0.00000 0.00090 + 41 10D 0 0.00000 0.00074 0.00045 0.00070 0.00000 + 42 10D+1 -0.00025 0.00000 0.00000 0.00000 0.00009 + 43 10D-1 0.00022 0.00000 0.00000 0.00000 -0.00037 + 44 10D+2 0.00000 0.00203 -0.00068 0.00228 0.00000 + 45 10D-2 0.00000 -0.00069 0.00036 -0.00084 0.00000 + 46 11D 0 0.00000 -0.00002 0.00011 0.00005 0.00000 + 47 11D+1 0.00001 0.00000 0.00000 0.00000 -0.00008 + 48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00015 + 49 11D+2 0.00000 -0.00059 -0.00008 -0.00084 0.00000 + 50 11D-2 0.00000 -0.00019 -0.00004 -0.00024 0.00000 + 51 3 H 1S 0.00000 0.00097 -0.00510 0.00326 0.00000 + 52 2S 0.00000 0.00553 -0.00299 0.00634 0.00000 + 53 3S 0.00000 0.00081 -0.00036 0.00101 0.00000 + 54 4PX 0.00000 0.00015 0.00036 -0.00017 0.00000 + 55 4PY 0.00000 -0.00025 -0.00010 -0.00019 0.00000 + 56 4PZ -0.00047 0.00000 0.00000 0.00000 0.00020 + 57 5PX 0.00000 -0.00153 0.00023 -0.00169 0.00000 + 58 5PY 0.00000 0.00050 -0.00013 0.00063 0.00000 + 59 5PZ -0.00057 0.00000 0.00000 0.00000 0.00029 + 60 4 H 1S 0.00000 0.00818 -0.00390 0.00543 0.00000 + 61 2S 0.00000 0.00522 -0.00401 0.00449 0.00000 + 62 3S 0.00000 -0.00069 -0.00029 -0.00078 0.00000 + 63 4PX 0.00000 0.00042 -0.00017 -0.00003 0.00000 + 64 4PY 0.00000 0.00010 0.00011 0.00008 0.00000 + 65 4PZ 0.00021 0.00000 0.00000 0.00000 -0.00024 + 66 5PX 0.00000 0.00082 -0.00076 0.00051 0.00000 + 67 5PY 0.00000 -0.00070 0.00025 -0.00061 0.00000 + 68 5PZ -0.00020 0.00000 0.00000 0.00000 0.00013 + 69 5 H 1S 0.00565 -0.00004 0.00217 -0.00550 -0.00586 + 70 2S 0.00614 -0.00151 0.00199 -0.00365 -0.00503 + 71 3S 0.00081 -0.00002 0.00018 -0.00014 -0.00064 + 72 4PX -0.00018 -0.00020 0.00006 0.00003 0.00022 + 73 4PY -0.00016 0.00030 -0.00006 0.00041 0.00017 + 74 4PZ -0.00015 0.00000 -0.00016 0.00054 0.00019 + 75 5PX -0.00041 0.00049 -0.00028 0.00076 0.00033 + 76 5PY -0.00036 -0.00042 -0.00019 -0.00024 0.00018 + 77 5PZ -0.00100 0.00022 -0.00028 0.00058 0.00083 + 78 6 H 1S -0.00565 -0.00004 0.00217 -0.00550 0.00586 + 79 2S -0.00614 -0.00151 0.00199 -0.00365 0.00503 + 80 3S -0.00081 -0.00002 0.00018 -0.00014 0.00064 + 81 4PX 0.00018 -0.00020 0.00006 0.00003 -0.00022 + 82 4PY 0.00016 0.00030 -0.00006 0.00041 -0.00017 + 83 4PZ -0.00015 0.00000 0.00016 -0.00054 0.00019 + 84 5PX 0.00041 0.00049 -0.00028 0.00076 -0.00033 + 85 5PY 0.00036 -0.00042 -0.00019 -0.00024 -0.00018 + 86 5PZ -0.00100 -0.00022 0.00028 -0.00058 0.00083 + 21 22 23 24 25 + 21 9D-1 0.00097 + 22 9D+2 0.00000 0.00109 + 23 9D-2 0.00000 -0.00037 0.00069 + 24 2 S 1S 0.00000 0.00140 -0.00041 1.08386 + 25 2S 0.00000 -0.00661 0.00169 -0.31139 1.15995 + 26 3S 0.00000 0.00299 -0.00224 0.02653 -0.09447 + 27 4S 0.00000 0.00861 -0.00288 0.05180 -0.20619 + 28 5S 0.00000 0.00278 -0.00104 0.00311 -0.01375 + 29 6PX 0.00000 0.00096 0.00231 0.00267 -0.01010 + 30 6PY 0.00000 0.00496 -0.00056 0.00209 -0.00828 + 31 6PZ 0.00402 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00238 -0.00511 -0.00688 0.02750 + 33 7PY 0.00000 -0.01134 0.00112 -0.00512 0.02090 + 34 7PZ -0.00859 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 -0.00356 -0.00336 -0.00312 0.01026 + 36 8PY 0.00000 -0.00460 0.00033 -0.00164 0.00399 + 37 8PZ -0.00645 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 -0.00073 0.00013 0.00016 -0.00084 + 39 9PY 0.00000 0.00038 -0.00045 -0.00063 0.00237 + 40 9PZ -0.00057 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00092 0.00023 0.00004 -0.00042 + 42 10D+1 -0.00017 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00079 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00156 -0.00073 -0.00036 0.00147 + 45 10D-2 0.00000 0.00019 -0.00048 -0.00011 0.00028 + 46 11D 0 0.00000 0.00011 0.00004 -0.00032 0.00214 + 47 11D+1 -0.00024 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00021 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 -0.00065 -0.00017 -0.00043 0.00199 + 50 11D-2 0.00000 -0.00016 -0.00009 -0.00019 0.00077 + 51 3 H 1S 0.00000 0.00035 -0.00507 0.00671 -0.02383 + 52 2S 0.00000 0.00105 0.00032 -0.00822 0.03620 + 53 3S 0.00000 0.00060 -0.00028 -0.00068 0.00287 + 54 4PX 0.00000 -0.00003 0.00043 -0.00157 0.00599 + 55 4PY 0.00000 -0.00024 -0.00003 -0.00002 0.00018 + 56 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -0.00062 -0.00052 0.00275 -0.01223 + 58 5PY 0.00000 0.00002 0.00042 -0.00092 0.00398 + 59 5PZ -0.00013 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.00782 0.00795 -0.00219 0.00924 + 61 2S 0.00000 -0.00545 0.00466 -0.00693 0.03018 + 62 3S 0.00000 -0.00125 0.00031 0.00028 -0.00100 + 63 4PX 0.00000 -0.00067 0.00041 -0.00004 0.00016 + 64 4PY 0.00000 0.00038 -0.00022 -0.00015 0.00058 + 65 4PZ -0.00037 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 -0.00115 0.00066 -0.00169 0.00732 + 67 5PY 0.00000 -0.00028 0.00016 0.00096 -0.00397 + 68 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00820 0.00070 -0.00404 -0.00087 0.00196 + 70 2S -0.00465 0.00119 -0.00238 -0.00062 0.00256 + 71 3S -0.00054 0.00001 0.00011 -0.00017 0.00081 + 72 4PX 0.00036 0.00025 -0.00013 0.00005 -0.00019 + 73 4PY 0.00024 0.00020 0.00008 -0.00014 0.00061 + 74 4PZ 0.00032 0.00007 0.00031 0.00009 -0.00025 + 75 5PX 0.00030 0.00001 0.00035 -0.00019 0.00078 + 76 5PY -0.00009 -0.00038 -0.00003 0.00058 -0.00221 + 77 5PZ 0.00078 -0.00010 0.00033 0.00004 -0.00018 + 78 6 H 1S 0.00820 0.00070 -0.00404 -0.00087 0.00196 + 79 2S 0.00465 0.00119 -0.00238 -0.00062 0.00256 + 80 3S 0.00054 0.00001 0.00011 -0.00017 0.00081 + 81 4PX -0.00036 0.00025 -0.00013 0.00005 -0.00019 + 82 4PY -0.00024 0.00020 0.00008 -0.00014 0.00061 + 83 4PZ 0.00032 -0.00007 -0.00031 -0.00009 0.00025 + 84 5PX -0.00030 0.00001 0.00035 -0.00019 0.00078 + 85 5PY 0.00009 -0.00038 -0.00003 0.00058 -0.00221 + 86 5PZ 0.00078 0.00010 -0.00033 -0.00004 0.00018 + 26 27 28 29 30 + 26 3S 0.23816 + 27 4S 0.25844 0.32525 + 28 5S 0.01200 0.02968 0.00988 + 29 6PX 0.01867 0.03853 0.00821 1.03395 + 30 6PY 0.01373 0.03986 0.00884 0.00482 1.03213 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX -0.04352 -0.10201 -0.02302 -0.07969 -0.01125 + 33 7PY -0.03135 -0.09326 -0.02005 -0.01152 -0.07725 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.04200 -0.08902 -0.01827 -0.06497 -0.02170 + 36 8PY -0.02614 -0.05571 -0.00861 -0.00999 -0.04411 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00119 -0.00463 -0.00141 -0.00058 -0.00493 + 39 9PY -0.00413 -0.00490 0.00050 -0.00412 0.00036 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.00043 0.00712 0.00298 0.00607 0.00556 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 -0.00181 0.00002 0.00020 -0.00994 0.01194 + 45 10D-2 -0.00108 0.00050 0.00175 0.00181 -0.00154 + 46 11D 0 0.00448 0.00556 0.00052 0.00213 0.00117 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 -0.00259 -0.00644 -0.00140 -0.00313 -0.00348 + 50 11D-2 -0.00081 -0.00204 -0.00037 -0.00134 -0.00187 + 51 3 H 1S 0.04109 0.00289 -0.01620 -0.07798 0.01021 + 52 2S -0.01699 -0.03031 -0.00886 -0.02571 0.01978 + 53 3S -0.00270 -0.00294 -0.00015 -0.00507 0.00472 + 54 4PX -0.00874 -0.00607 0.00112 0.00553 -0.00075 + 55 4PY -0.00011 -0.00206 -0.00067 -0.00139 -0.00182 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00385 0.00181 -0.00011 -0.00164 -0.00649 + 58 5PY -0.00243 -0.00246 -0.00040 0.00112 0.00164 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.01351 -0.04507 -0.03264 -0.00493 0.00641 + 61 2S -0.02800 -0.06357 -0.02540 -0.02354 -0.00164 + 62 3S 0.00009 -0.00645 -0.00318 -0.00212 -0.00687 + 63 4PX -0.00050 -0.00263 -0.00230 -0.00005 -0.00006 + 64 4PY -0.00076 0.00103 0.00106 0.00016 0.00158 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00677 -0.01453 -0.00505 -0.00600 -0.00128 + 67 5PY 0.00371 0.00420 0.00050 0.00388 -0.00338 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00814 0.00583 0.00520 0.00225 0.00966 + 70 2S 0.00059 0.01397 0.00807 0.01017 0.00275 + 71 3S 0.00051 0.00194 0.00055 0.00275 0.00022 + 72 4PX 0.00037 0.00112 0.00090 0.00011 -0.00020 + 73 4PY -0.00056 0.00005 0.00015 -0.00025 0.00151 + 74 4PZ 0.00071 0.00008 -0.00006 -0.00002 -0.00051 + 75 5PX -0.00102 -0.00199 -0.00088 -0.00133 0.00124 + 76 5PY 0.00243 -0.00062 -0.00117 -0.00228 -0.00306 + 77 5PZ -0.00047 -0.00221 -0.00097 -0.00145 -0.00044 + 78 6 H 1S -0.00814 0.00583 0.00520 0.00225 0.00966 + 79 2S 0.00059 0.01397 0.00807 0.01017 0.00275 + 80 3S 0.00051 0.00194 0.00055 0.00275 0.00022 + 81 4PX 0.00037 0.00112 0.00090 0.00011 -0.00020 + 82 4PY -0.00056 0.00005 0.00015 -0.00025 0.00151 + 83 4PZ -0.00071 -0.00008 0.00006 0.00002 0.00051 + 84 5PX -0.00102 -0.00199 -0.00088 -0.00133 0.00124 + 85 5PY 0.00243 -0.00062 -0.00117 -0.00228 -0.00306 + 86 5PZ 0.00047 0.00221 0.00097 0.00145 0.00044 + 31 32 33 34 35 + 31 6PZ 1.05544 + 32 7PX 0.00000 0.20091 + 33 7PY 0.00000 0.02588 0.19925 + 34 7PZ -0.13448 0.00000 0.00000 0.33509 + 35 8PX 0.00000 0.13473 0.05195 0.00000 0.09762 + 36 8PY 0.00000 0.02397 0.09378 0.00000 0.03163 + 37 8PZ -0.12813 0.00000 0.00000 0.29936 0.00000 + 38 9PX 0.00000 0.00087 0.01087 0.00000 0.00255 + 39 9PY 0.00000 0.00847 -0.00049 0.00000 0.00538 + 40 9PZ -0.01683 0.00000 0.00000 0.03908 0.00000 + 41 10D 0 0.00000 -0.01386 -0.01298 0.00000 -0.01116 + 42 10D+1 -0.00229 0.00000 0.00000 0.00610 0.00000 + 43 10D-1 -0.00116 0.00000 0.00000 0.00343 0.00000 + 44 10D+2 0.00000 0.02289 -0.02778 0.00000 0.00966 + 45 10D-2 0.00000 -0.00319 0.00439 0.00000 -0.00085 + 46 11D 0 0.00000 -0.00352 -0.00218 0.00000 -0.00284 + 47 11D+1 -0.00116 0.00000 0.00000 0.00217 0.00000 + 48 11D-1 -0.00032 0.00000 0.00000 0.00058 0.00000 + 49 11D+2 0.00000 0.00458 0.00986 0.00000 0.00502 + 50 11D-2 0.00000 0.00210 0.00291 0.00000 0.00195 + 51 3 H 1S 0.00000 0.17085 -0.02195 0.00000 0.10407 + 52 2S 0.00000 0.06776 -0.04644 0.00000 0.03351 + 53 3S 0.00000 0.01136 -0.00982 0.00000 0.00541 + 54 4PX 0.00000 -0.01232 0.00140 0.00000 -0.00735 + 55 4PY 0.00000 0.00300 0.00418 0.00000 0.00262 + 56 4PZ -0.00457 0.00000 0.00000 0.01076 0.00000 + 57 5PX 0.00000 0.00030 0.01557 0.00000 0.00349 + 58 5PY 0.00000 -0.00135 -0.00285 0.00000 -0.00170 + 59 5PZ -0.00497 0.00000 0.00000 0.01165 0.00000 + 60 4 H 1S 0.00000 0.01268 -0.01601 0.00000 0.00409 + 61 2S 0.00000 0.05040 0.00414 0.00000 0.03133 + 62 3S 0.00000 0.00443 0.01481 0.00000 0.00541 + 63 4PX 0.00000 0.00019 -0.00011 0.00000 0.00033 + 64 4PY 0.00000 -0.00032 -0.00352 0.00000 -0.00070 + 65 4PZ 0.00011 0.00000 0.00000 -0.00033 0.00000 + 66 5PX 0.00000 0.01234 0.00295 0.00000 0.00836 + 67 5PY 0.00000 -0.00786 0.00713 0.00000 -0.00389 + 68 5PZ -0.00150 0.00000 0.00000 0.00339 0.00000 + 69 5 H 1S 0.01067 -0.00587 -0.02366 -0.02607 -0.00083 + 70 2S 0.02893 -0.02144 -0.00459 -0.06818 -0.01137 + 71 3S 0.00425 -0.00550 -0.00046 -0.00974 -0.00354 + 72 4PX 0.00006 -0.00027 0.00055 -0.00010 -0.00023 + 73 4PY -0.00029 0.00053 -0.00342 0.00066 -0.00041 + 74 4PZ 0.00012 0.00010 0.00130 -0.00027 -0.00036 + 75 5PX -0.00190 0.00275 -0.00282 0.00461 0.00083 + 76 5PY -0.00336 0.00485 0.00609 0.00744 0.00399 + 77 5PZ -0.00462 0.00319 0.00045 0.01099 0.00163 + 78 6 H 1S -0.01067 -0.00587 -0.02366 0.02607 -0.00083 + 79 2S -0.02893 -0.02144 -0.00459 0.06818 -0.01137 + 80 3S -0.00425 -0.00550 -0.00046 0.00974 -0.00354 + 81 4PX -0.00006 -0.00027 0.00055 0.00010 -0.00023 + 82 4PY 0.00029 0.00053 -0.00342 -0.00066 -0.00041 + 83 4PZ 0.00012 -0.00010 -0.00130 -0.00027 0.00036 + 84 5PX 0.00190 0.00275 -0.00282 -0.00461 0.00083 + 85 5PY 0.00336 0.00485 0.00609 -0.00744 0.00399 + 86 5PZ -0.00462 -0.00319 -0.00045 0.01099 -0.00163 + 36 37 38 39 40 + 36 8PY 0.04822 + 37 8PZ 0.00000 0.26951 + 38 9PX 0.00479 0.00000 0.00064 + 39 9PY 0.00124 0.00000 -0.00018 0.00080 + 40 9PZ 0.00000 0.03563 0.00000 0.00000 0.00481 + 41 10D 0 -0.00629 0.00000 -0.00073 -0.00028 0.00000 + 42 10D+1 0.00000 0.00543 0.00000 0.00000 0.00071 + 43 10D-1 0.00000 0.00191 0.00000 0.00000 -0.00001 + 44 10D+2 -0.01083 0.00000 -0.00164 0.00136 0.00000 + 45 10D-2 0.00198 0.00000 0.00016 0.00019 0.00000 + 46 11D 0 -0.00147 0.00000 -0.00010 -0.00020 0.00000 + 47 11D+1 0.00000 0.00163 0.00000 0.00000 0.00014 + 48 11D-1 0.00000 0.00089 0.00000 0.00000 0.00020 + 49 11D+2 0.00426 0.00000 0.00057 0.00002 0.00000 + 50 11D-2 0.00138 0.00000 0.00016 0.00007 0.00000 + 51 3 H 1S -0.00294 0.00000 -0.00141 0.00633 0.00000 + 52 2S -0.01580 0.00000 -0.00268 0.00266 0.00000 + 53 3S -0.00321 0.00000 -0.00063 0.00073 0.00000 + 54 4PX 0.00039 0.00000 0.00007 -0.00037 0.00000 + 55 4PY 0.00214 0.00000 0.00022 0.00009 0.00000 + 56 4PZ 0.00000 0.00967 0.00000 0.00000 0.00127 + 57 5PX 0.00646 0.00000 0.00088 -0.00009 0.00000 + 58 5PY -0.00090 0.00000 -0.00016 -0.00006 0.00000 + 59 5PZ 0.00000 0.01068 0.00000 0.00000 0.00146 + 60 4 H 1S -0.01821 0.00000 0.00128 -0.00713 0.00000 + 61 2S 0.00114 0.00000 0.00116 -0.00193 0.00000 + 62 3S 0.00631 0.00000 0.00092 -0.00036 0.00000 + 63 4PX -0.00150 0.00000 0.00020 -0.00065 0.00000 + 64 4PY -0.00141 0.00000 -0.00024 0.00020 0.00000 + 65 4PZ 0.00000 -0.00091 0.00000 0.00000 -0.00025 + 66 5PX 0.00110 0.00000 0.00034 -0.00026 0.00000 + 67 5PY 0.00279 0.00000 0.00041 -0.00038 0.00000 + 68 5PZ 0.00000 0.00322 0.00000 0.00000 0.00046 + 69 5 H 1S -0.02243 -0.03780 -0.00058 -0.00135 -0.00816 + 70 2S -0.00691 -0.07139 -0.00018 -0.00043 -0.01165 + 71 3S -0.00074 -0.00999 0.00000 -0.00027 -0.00159 + 72 4PX 0.00092 0.00050 -0.00006 0.00026 0.00020 + 73 4PY -0.00122 0.00101 -0.00021 0.00010 0.00023 + 74 4PZ 0.00179 0.00027 -0.00002 0.00020 0.00015 + 75 5PX -0.00058 0.00481 -0.00017 0.00009 0.00078 + 76 5PY 0.00304 0.00681 0.00034 0.00008 0.00092 + 77 5PZ 0.00111 0.01156 -0.00001 0.00014 0.00190 + 78 6 H 1S -0.02243 0.03780 -0.00058 -0.00135 0.00816 + 79 2S -0.00691 0.07139 -0.00018 -0.00043 0.01165 + 80 3S -0.00074 0.00999 0.00000 -0.00027 0.00159 + 81 4PX 0.00092 -0.00050 -0.00006 0.00026 -0.00020 + 82 4PY -0.00122 -0.00101 -0.00021 0.00010 -0.00023 + 83 4PZ -0.00179 0.00027 0.00002 -0.00020 0.00015 + 84 5PX -0.00058 -0.00481 -0.00017 0.00009 -0.00078 + 85 5PY 0.00304 -0.00681 0.00034 0.00008 -0.00092 + 86 5PZ -0.00111 0.01156 0.00001 -0.00014 0.00190 + 41 42 43 44 45 + 41 10D 0 0.00176 + 42 10D+1 0.00000 0.00011 + 43 10D-1 0.00000 0.00007 0.00069 + 44 10D+2 0.00026 0.00000 0.00000 0.00761 + 45 10D-2 0.00009 0.00000 0.00000 -0.00124 0.00096 + 46 11D 0 0.00026 0.00000 0.00000 -0.00015 -0.00002 + 47 11D+1 0.00000 0.00004 0.00020 0.00000 0.00000 + 48 11D-1 0.00000 0.00001 -0.00021 0.00000 0.00000 + 49 11D+2 -0.00089 0.00000 0.00000 -0.00109 0.00031 + 50 11D-2 -0.00030 0.00000 0.00000 -0.00021 0.00011 + 51 3 H 1S -0.01101 0.00000 0.00000 0.02619 -0.00502 + 52 2S -0.00153 0.00000 0.00000 0.01735 -0.00531 + 53 3S -0.00004 0.00000 0.00000 0.00324 -0.00054 + 54 4PX 0.00094 0.00000 0.00000 -0.00183 0.00040 + 55 4PY -0.00044 0.00000 0.00000 -0.00024 0.00001 + 56 4PZ 0.00000 0.00020 0.00008 0.00000 0.00000 + 57 5PX -0.00103 0.00000 0.00000 -0.00271 0.00102 + 58 5PY 0.00030 0.00000 0.00000 0.00046 -0.00047 + 59 5PZ 0.00000 0.00021 -0.00004 0.00000 0.00000 + 60 4 H 1S -0.00256 0.00000 0.00000 0.00343 -0.01131 + 61 2S -0.00452 0.00000 0.00000 0.00653 -0.00807 + 62 3S -0.00134 0.00000 0.00000 -0.00183 -0.00018 + 63 4PX -0.00025 0.00000 0.00000 -0.00020 -0.00057 + 64 4PY 0.00031 0.00000 0.00000 0.00051 0.00020 + 65 4PZ 0.00000 0.00000 0.00035 0.00000 0.00000 + 66 5PX -0.00115 0.00000 0.00000 0.00116 -0.00132 + 67 5PY 0.00003 0.00000 0.00000 -0.00219 0.00040 + 68 5PZ 0.00000 0.00006 -0.00007 0.00000 0.00000 + 69 5 H 1S 0.00126 -0.00036 0.00803 -0.00067 0.00439 + 70 2S 0.00175 -0.00116 0.00529 -0.00368 0.00391 + 71 3S 0.00036 -0.00017 0.00064 -0.00073 0.00015 + 72 4PX 0.00009 -0.00001 -0.00034 0.00000 0.00021 + 73 4PY 0.00020 0.00001 -0.00023 0.00071 -0.00022 + 74 4PZ 0.00000 -0.00001 -0.00029 0.00016 -0.00033 + 75 5PX 0.00000 0.00008 -0.00034 0.00104 -0.00064 + 76 5PY -0.00075 0.00013 -0.00002 -0.00028 -0.00010 + 77 5PZ -0.00021 0.00019 -0.00088 0.00062 -0.00054 + 78 6 H 1S 0.00126 0.00036 -0.00803 -0.00067 0.00439 + 79 2S 0.00175 0.00116 -0.00529 -0.00368 0.00391 + 80 3S 0.00036 0.00017 -0.00064 -0.00073 0.00015 + 81 4PX 0.00009 0.00001 0.00034 0.00000 0.00021 + 82 4PY 0.00020 -0.00001 0.00023 0.00071 -0.00022 + 83 4PZ 0.00000 -0.00001 -0.00029 -0.00016 0.00033 + 84 5PX 0.00000 -0.00008 0.00034 0.00104 -0.00064 + 85 5PY -0.00075 -0.00013 0.00002 -0.00028 -0.00010 + 86 5PZ 0.00021 0.00019 -0.00088 -0.00062 0.00054 + 46 47 48 49 50 + 46 11D 0 0.00015 + 47 11D+1 0.00000 0.00006 + 48 11D-1 0.00000 -0.00005 0.00007 + 49 11D+2 -0.00016 0.00000 0.00000 0.00071 + 50 11D-2 -0.00006 0.00000 0.00000 0.00021 0.00007 + 51 3 H 1S -0.00153 0.00000 0.00000 0.00156 0.00111 + 52 2S -0.00073 0.00000 0.00000 -0.00203 -0.00038 + 53 3S -0.00013 0.00000 0.00000 -0.00042 -0.00007 + 54 4PX 0.00003 0.00000 0.00000 -0.00012 -0.00008 + 55 4PY -0.00007 0.00000 0.00000 0.00023 0.00008 + 56 4PZ 0.00000 0.00006 0.00003 0.00000 0.00000 + 57 5PX -0.00009 0.00000 0.00000 0.00102 0.00030 + 58 5PY 0.00001 0.00000 0.00000 -0.00034 -0.00011 + 59 5PZ 0.00000 0.00003 0.00007 0.00000 0.00000 + 60 4 H 1S 0.00018 0.00000 0.00000 -0.00036 -0.00073 + 61 2S -0.00087 0.00000 0.00000 0.00036 -0.00007 + 62 3S -0.00014 0.00000 0.00000 0.00082 0.00022 + 63 4PX 0.00003 0.00000 0.00000 0.00019 0.00000 + 64 4PY 0.00001 0.00000 0.00000 -0.00015 -0.00003 + 65 4PZ 0.00000 0.00009 -0.00012 0.00000 0.00000 + 66 5PX -0.00023 0.00000 0.00000 0.00033 0.00007 + 67 5PY 0.00010 0.00000 0.00000 0.00021 0.00003 + 68 5PZ 0.00000 -0.00001 0.00004 0.00000 0.00000 + 69 5 H 1S 0.00028 0.00205 -0.00275 0.00235 0.00055 + 70 2S 0.00036 0.00116 -0.00207 0.00100 0.00025 + 71 3S 0.00009 0.00014 -0.00026 -0.00006 -0.00004 + 72 4PX -0.00001 -0.00009 0.00011 -0.00008 0.00000 + 73 4PY 0.00000 -0.00006 0.00008 -0.00024 -0.00007 + 74 4PZ -0.00002 -0.00008 0.00009 -0.00028 -0.00006 + 75 5PX -0.00003 -0.00008 0.00014 -0.00032 -0.00009 + 76 5PY -0.00007 0.00002 0.00004 0.00032 0.00011 + 77 5PZ -0.00006 -0.00020 0.00034 -0.00019 -0.00004 + 78 6 H 1S 0.00028 -0.00205 0.00275 0.00235 0.00055 + 79 2S 0.00036 -0.00116 0.00207 0.00100 0.00025 + 80 3S 0.00009 -0.00014 0.00026 -0.00006 -0.00004 + 81 4PX -0.00001 0.00009 -0.00011 -0.00008 0.00000 + 82 4PY 0.00000 0.00006 -0.00008 -0.00024 -0.00007 + 83 4PZ 0.00002 -0.00008 0.00009 0.00028 0.00006 + 84 5PX -0.00003 0.00008 -0.00014 -0.00032 -0.00009 + 85 5PY -0.00007 -0.00002 -0.00004 0.00032 0.00011 + 86 5PZ 0.00006 -0.00020 0.00034 0.00019 0.00004 + 51 52 53 54 55 + 51 3 H 1S 0.17966 + 52 2S 0.06970 0.05175 + 53 3S 0.01170 0.00788 0.00146 + 54 4PX -0.01483 -0.00471 -0.00078 0.00136 + 55 4PY 0.00207 0.00004 -0.00004 -0.00018 0.00013 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00186 -0.00783 -0.00118 -0.00005 0.00029 + 58 5PY -0.00112 0.00247 0.00026 0.00017 -0.00006 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.02277 0.04278 0.00070 -0.00170 -0.00009 + 61 2S 0.04580 0.04375 0.00322 -0.00304 0.00080 + 62 3S 0.00206 -0.00146 -0.00069 -0.00026 0.00036 + 63 4PX 0.00072 0.00127 -0.00023 -0.00007 -0.00001 + 64 4PY -0.00022 0.00002 0.00020 0.00006 -0.00008 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.01022 0.00777 0.00057 -0.00067 0.00021 + 67 5PY -0.00759 -0.00543 -0.00094 0.00046 0.00005 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104 + 70 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060 + 71 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009 + 72 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002 + 73 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005 + 74 4PZ 0.00043 0.00180 0.00024 -0.00004 0.00007 + 75 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001 + 76 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021 + 77 5PZ 0.00330 0.00340 0.00040 -0.00024 0.00008 + 78 6 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104 + 79 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060 + 80 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009 + 81 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002 + 82 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005 + 83 4PZ -0.00043 -0.00180 -0.00024 0.00004 -0.00007 + 84 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001 + 85 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021 + 86 5PZ -0.00330 -0.00340 -0.00040 0.00024 -0.00008 + 56 57 58 59 60 + 56 4PZ 0.00035 + 57 5PX 0.00000 0.00228 + 58 5PY 0.00000 -0.00083 0.00042 + 59 5PZ 0.00038 0.00000 0.00000 0.00044 + 60 4 H 1S 0.00000 -0.00827 0.00458 0.00000 0.19134 + 61 2S 0.00000 -0.00614 0.00349 0.00000 0.11762 + 62 3S 0.00000 0.00102 -0.00013 0.00000 0.00749 + 63 4PX 0.00000 -0.00014 0.00009 0.00000 0.01314 + 64 4PY 0.00000 -0.00012 -0.00006 0.00000 -0.00399 + 65 4PZ -0.00003 0.00000 0.00000 -0.00010 0.00000 + 66 5PX 0.00000 -0.00078 0.00046 0.00000 0.02075 + 67 5PY 0.00000 0.00080 -0.00015 0.00000 -0.00279 + 68 5PZ 0.00011 0.00000 0.00000 0.00014 0.00000 + 69 5 H 1S -0.00123 0.00511 -0.00419 -0.00291 -0.01652 + 70 2S -0.00248 0.00380 -0.00245 -0.00382 -0.03435 + 71 3S -0.00035 0.00008 -0.00002 -0.00052 -0.00015 + 72 4PX 0.00001 0.00005 -0.00001 0.00008 -0.00531 + 73 4PY 0.00003 -0.00050 0.00018 0.00008 0.00091 + 74 4PZ 0.00001 -0.00050 0.00038 0.00006 -0.00017 + 75 5PX 0.00017 -0.00088 0.00043 0.00026 0.00541 + 76 5PY 0.00024 0.00043 -0.00008 0.00028 0.00097 + 77 5PZ 0.00040 -0.00060 0.00038 0.00062 0.00390 + 78 6 H 1S 0.00123 0.00511 -0.00419 0.00291 -0.01652 + 79 2S 0.00248 0.00380 -0.00245 0.00382 -0.03435 + 80 3S 0.00035 0.00008 -0.00002 0.00052 -0.00015 + 81 4PX -0.00001 0.00005 -0.00001 -0.00008 -0.00531 + 82 4PY -0.00003 -0.00050 0.00018 -0.00008 0.00091 + 83 4PZ 0.00001 0.00050 -0.00038 0.00006 0.00017 + 84 5PX -0.00017 -0.00088 0.00043 -0.00026 0.00541 + 85 5PY -0.00024 0.00043 -0.00008 -0.00028 0.00097 + 86 5PZ 0.00040 0.00060 -0.00038 0.00062 -0.00390 + 61 62 63 64 65 + 61 2S 0.08645 + 62 3S 0.00568 0.00159 + 63 4PX 0.00705 0.00064 0.00111 + 64 4PY -0.00268 -0.00047 -0.00027 0.00018 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019 + 66 5PX 0.01560 0.00122 0.00136 -0.00049 0.00000 + 67 5PY -0.00322 0.00040 -0.00011 -0.00012 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 69 5 H 1S -0.02973 -0.00180 0.00273 0.00149 0.00446 + 70 2S -0.03320 -0.00174 -0.00052 0.00112 0.00327 + 71 3S -0.00150 -0.00009 0.00007 0.00001 0.00040 + 72 4PX -0.00273 -0.00023 -0.00048 0.00009 -0.00018 + 73 4PY 0.00103 -0.00026 -0.00007 0.00004 -0.00013 + 74 4PZ 0.00165 0.00001 -0.00038 -0.00008 -0.00016 + 75 5PX 0.00495 -0.00002 0.00008 -0.00009 -0.00021 + 76 5PY 0.00189 0.00061 0.00004 -0.00017 -0.00006 + 77 5PZ 0.00435 0.00017 -0.00004 -0.00014 -0.00054 + 78 6 H 1S -0.02973 -0.00180 0.00273 0.00149 -0.00446 + 79 2S -0.03320 -0.00174 -0.00052 0.00112 -0.00327 + 80 3S -0.00150 -0.00009 0.00007 0.00001 -0.00040 + 81 4PX -0.00273 -0.00023 -0.00048 0.00009 0.00018 + 82 4PY 0.00103 -0.00026 -0.00007 0.00004 0.00013 + 83 4PZ -0.00165 -0.00001 0.00038 0.00008 -0.00016 + 84 5PX 0.00495 -0.00002 0.00008 -0.00009 0.00021 + 85 5PY 0.00189 0.00061 0.00004 -0.00017 0.00006 + 86 5PZ -0.00435 -0.00017 0.00004 0.00014 -0.00054 + 66 67 68 69 70 + 66 5PX 0.00296 + 67 5PY -0.00064 0.00071 + 68 5PZ 0.00000 0.00000 0.00005 + 69 5 H 1S -0.00319 -0.00057 -0.00164 0.19262 + 70 2S -0.00516 0.00102 -0.00168 0.12169 0.09325 + 71 3S -0.00032 0.00022 -0.00022 0.01156 0.00989 + 72 4PX -0.00054 0.00007 0.00005 -0.00608 -0.00314 + 73 4PY 0.00010 -0.00019 0.00005 -0.00481 -0.00338 + 74 4PZ 0.00008 0.00004 0.00005 -0.01149 -0.00608 + 75 5PX 0.00074 -0.00030 0.00011 -0.01082 -0.00806 + 76 5PY 0.00042 0.00009 0.00009 -0.00398 -0.00375 + 77 5PZ 0.00065 -0.00016 0.00028 -0.01990 -0.01503 + 78 6 H 1S -0.00319 -0.00057 0.00164 -0.02096 -0.04014 + 79 2S -0.00516 0.00102 0.00168 -0.04014 -0.04363 + 80 3S -0.00032 0.00022 0.00022 -0.00862 -0.00755 + 81 4PX -0.00054 0.00007 -0.00005 0.00242 0.00297 + 82 4PY 0.00010 -0.00019 -0.00005 0.00138 0.00129 + 83 4PZ -0.00008 -0.00004 0.00005 0.00417 0.00088 + 84 5PX 0.00074 -0.00030 -0.00011 -0.00020 0.00097 + 85 5PY 0.00042 0.00009 -0.00009 -0.00051 0.00094 + 86 5PZ -0.00065 0.00016 0.00028 -0.00691 -0.00756 + 71 72 73 74 75 + 71 3S 0.00129 + 72 4PX -0.00041 0.00038 + 73 4PY -0.00034 0.00016 0.00021 + 74 4PZ -0.00045 0.00037 0.00028 0.00086 + 75 5PX -0.00074 0.00020 0.00037 0.00065 0.00088 + 76 5PY -0.00048 0.00005 -0.00002 0.00019 0.00023 + 77 5PZ -0.00162 0.00057 0.00056 0.00100 0.00129 + 78 6 H 1S -0.00862 0.00242 0.00138 -0.00417 -0.00020 + 79 2S -0.00755 0.00297 0.00129 -0.00088 0.00097 + 80 3S -0.00094 0.00034 0.00024 0.00019 0.00041 + 81 4PX 0.00034 0.00004 -0.00009 0.00007 -0.00020 + 82 4PY 0.00024 -0.00009 0.00003 0.00007 0.00007 + 83 4PZ -0.00019 -0.00007 -0.00007 -0.00061 -0.00031 + 84 5PX 0.00041 -0.00020 0.00007 0.00031 0.00028 + 85 5PY 0.00016 -0.00004 -0.00012 0.00012 -0.00009 + 86 5PZ -0.00125 0.00044 0.00021 -0.00014 0.00020 + 76 77 78 79 80 + 76 5PY 0.00056 + 77 5PZ 0.00058 0.00244 + 78 6 H 1S -0.00051 0.00691 0.19262 + 79 2S 0.00094 0.00756 0.12169 0.09325 + 80 3S 0.00016 0.00125 0.01156 0.00989 0.00129 + 81 4PX -0.00004 -0.00044 -0.00608 -0.00314 -0.00041 + 82 4PY -0.00012 -0.00021 -0.00481 -0.00338 -0.00034 + 83 4PZ -0.00012 -0.00014 0.01149 0.00608 0.00045 + 84 5PX -0.00009 -0.00020 -0.01082 -0.00806 -0.00074 + 85 5PY 0.00020 -0.00019 -0.00398 -0.00375 -0.00048 + 86 5PZ 0.00019 0.00129 0.01990 0.01503 0.00162 + 81 82 83 84 85 + 81 4PX 0.00038 + 82 4PY 0.00016 0.00021 + 83 4PZ -0.00037 -0.00028 0.00086 + 84 5PX 0.00020 0.00037 -0.00065 0.00088 + 85 5PY 0.00005 -0.00002 -0.00019 0.00023 0.00056 + 86 5PZ -0.00057 -0.00056 0.00100 -0.00129 -0.00058 + 86 + 86 5PZ 0.00244 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03027 + 2 2S -0.04974 0.14182 + 3 3S -0.06873 0.07825 0.05942 + 4 4S -0.01446 0.00826 0.00204 0.00179 + 5 5PX -0.00025 0.00112 -0.00356 -0.00620 0.19183 + 6 5PY -0.00359 0.01048 -0.04066 0.00960 0.00125 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.00112 0.00302 0.00071 -0.00199 0.06446 + 9 6PY 0.02426 -0.03978 -0.05963 0.00568 -0.00490 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00169 0.00332 0.00317 -0.00007 0.00077 + 12 7PY 0.00721 -0.01196 -0.01035 -0.00013 0.00389 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00078 -0.00092 -0.00291 -0.00002 0.00938 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00142 -0.00188 -0.00443 0.00065 -0.00700 + 18 8D-2 -0.00010 0.00031 -0.00014 -0.00009 0.00443 + 19 9D 0 0.00470 -0.00858 -0.00720 0.00034 -0.00893 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00466 -0.00774 -0.00684 -0.00006 0.00629 + 23 9D-2 -0.00010 0.00007 0.00059 0.00011 -0.00969 + 24 2 S 1S -0.00050 0.00045 0.00032 0.00204 0.00068 + 25 2S 0.00162 -0.00207 -0.00030 -0.00854 -0.00419 + 26 3S -0.00252 0.00002 0.00192 0.00714 0.00210 + 27 4S 0.01422 -0.02277 -0.02549 0.00826 0.03275 + 28 5S 0.01309 -0.01756 -0.01389 -0.00113 0.02821 + 29 6PX 0.00006 0.00037 -0.00045 -0.00007 0.00039 + 30 6PY 0.01196 -0.02270 -0.03570 0.00364 -0.00145 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00110 0.00217 0.00032 -0.00299 + 33 7PY -0.02501 0.04769 0.07711 -0.00924 0.00319 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.00878 0.01402 0.01746 -0.00124 0.00509 + 36 8PY 0.00301 0.00284 0.02642 -0.00608 0.00206 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00269 0.00459 0.00520 -0.00029 -0.00104 + 39 9PY 0.00419 -0.00619 -0.00348 -0.00063 0.00511 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00263 -0.00514 -0.00594 0.00013 0.00180 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00614 -0.01212 -0.01387 0.00117 -0.00302 + 45 10D-2 -0.00046 0.00089 0.00133 -0.00067 0.01239 + 46 11D 0 -0.00060 0.00007 -0.00032 0.00019 -0.00018 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 -0.00491 0.00619 0.00549 -0.00018 0.00267 + 50 11D-2 -0.00046 0.00134 0.00135 -0.00011 0.00122 + 51 3 H 1S 0.00327 -0.00863 -0.01053 0.00487 -0.01620 + 52 2S 0.01562 -0.02597 -0.02580 0.00281 -0.04844 + 53 3S 0.00388 -0.00704 -0.00630 0.00020 -0.00195 + 54 4PX 0.00013 0.00011 0.00021 -0.00054 0.00138 + 55 4PY -0.00036 0.00051 0.00139 -0.00017 -0.00041 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00531 0.00862 0.00833 -0.00047 0.01111 + 58 5PY 0.00191 -0.00375 -0.00244 0.00000 -0.00704 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.03526 0.07207 0.03231 0.01202 -0.16590 + 61 2S -0.00513 0.02494 0.01350 0.00531 -0.11414 + 62 3S -0.00366 0.00823 0.00813 0.00001 -0.00661 + 63 4PX -0.00505 0.00973 0.00467 0.00106 -0.00845 + 64 4PY 0.00110 -0.00205 -0.00209 -0.00010 0.00419 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00146 0.00731 0.00415 0.00097 -0.01832 + 67 5PY -0.00204 0.00175 0.00312 -0.00037 0.00165 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738 + 70 2S -0.00562 0.02619 0.00930 0.00019 0.05724 + 71 3S -0.00007 0.00162 0.00066 0.00005 0.00093 + 72 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287 + 73 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213 + 74 4PZ 0.00414 -0.00809 -0.00318 -0.00054 -0.00576 + 75 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849 + 76 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200 + 77 5PZ 0.00080 -0.00516 -0.00204 -0.00014 -0.00788 + 78 6 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738 + 79 2S -0.00562 0.02619 0.00930 0.00019 0.05724 + 80 3S -0.00007 0.00162 0.00066 0.00005 0.00093 + 81 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287 + 82 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213 + 83 4PZ -0.00414 0.00809 0.00318 0.00054 0.00576 + 84 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849 + 85 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200 + 86 5PZ -0.00080 0.00516 0.00204 0.00014 0.00788 + 6 7 8 9 10 + 6 5PY 0.15375 + 7 5PZ 0.00000 0.19280 + 8 6PX -0.00006 0.00000 0.02285 + 9 6PY 0.11703 0.00000 -0.00392 0.10808 + 10 6PZ 0.00000 0.06103 0.00000 0.00000 0.02023 + 11 7PX -0.00393 0.00000 0.00062 -0.00448 0.00000 + 12 7PY 0.01071 0.00000 0.00103 0.01245 0.00000 + 13 7PZ 0.00000 -0.00487 0.00000 0.00000 -0.00166 + 14 8D 0 0.00740 0.00000 0.00304 0.00573 0.00000 + 15 8D+1 0.00000 0.00978 0.00000 0.00000 0.00299 + 16 8D-1 0.00000 0.00655 0.00000 0.00000 0.00136 + 17 8D+2 0.01196 0.00000 -0.00239 0.00984 0.00000 + 18 8D-2 0.00040 0.00000 0.00105 0.00048 0.00000 + 19 9D 0 0.00766 0.00000 -0.00316 0.00930 0.00000 + 20 9D+1 0.00000 -0.00750 0.00000 0.00000 -0.00211 + 21 9D-1 0.00000 -0.01180 0.00000 0.00000 -0.00421 + 22 9D+2 0.00652 0.00000 0.00173 0.00815 0.00000 + 23 9D-2 -0.00095 0.00000 -0.00363 -0.00048 0.00000 + 24 2 S 1S -0.00570 0.00000 -0.00100 0.00129 0.00000 + 25 2S 0.01990 0.00000 0.00413 -0.00971 0.00000 + 26 3S -0.03668 0.00000 -0.00287 -0.00762 0.00000 + 27 4S 0.00146 0.00000 0.00212 0.03577 0.00000 + 28 5S 0.00747 0.00000 0.00737 0.01332 0.00000 + 29 6PX -0.00023 0.00000 -0.00711 0.00467 0.00000 + 30 6PY 0.06807 0.00000 -0.00241 0.06364 0.00000 + 31 6PZ 0.00000 0.00296 0.00000 0.00000 -0.00680 + 32 7PX 0.00038 0.00000 0.01397 -0.01144 0.00000 + 33 7PY -0.15340 0.00000 0.00484 -0.14384 0.00000 + 34 7PZ 0.00000 -0.00861 0.00000 0.00000 0.01476 + 35 8PX -0.02227 0.00000 0.01217 -0.03197 0.00000 + 36 8PY -0.07619 0.00000 0.00297 -0.06547 0.00000 + 37 8PZ 0.00000 -0.02736 0.00000 0.00000 0.00692 + 38 9PX -0.00783 0.00000 -0.00016 -0.00796 0.00000 + 39 9PY -0.00016 0.00000 0.00224 0.00112 0.00000 + 40 9PZ 0.00000 -0.00794 0.00000 0.00000 -0.00049 + 41 10D 0 0.00913 0.00000 -0.00057 0.00961 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00032 + 43 10D-1 0.00000 0.01116 0.00000 0.00000 0.00374 + 44 10D+2 0.02260 0.00000 0.00033 0.02132 0.00000 + 45 10D-2 -0.00330 0.00000 0.00398 -0.00329 0.00000 + 46 11D 0 0.00066 0.00000 -0.00032 0.00097 0.00000 + 47 11D+1 0.00000 0.00296 0.00000 0.00000 0.00106 + 48 11D-1 0.00000 -0.00368 0.00000 0.00000 -0.00114 + 49 11D+2 -0.00555 0.00000 0.00140 -0.00712 0.00000 + 50 11D-2 -0.00177 0.00000 0.00061 -0.00208 0.00000 + 51 3 H 1S 0.01648 0.00000 0.00682 0.01321 0.00000 + 52 2S 0.04045 0.00000 -0.01191 0.03826 0.00000 + 53 3S 0.00768 0.00000 0.00002 0.00793 0.00000 + 54 4PX 0.00033 0.00000 -0.00042 -0.00008 0.00000 + 55 4PY -0.00341 0.00000 0.00011 -0.00304 0.00000 + 56 4PZ 0.00000 -0.00081 0.00000 0.00000 0.00030 + 57 5PX -0.01175 0.00000 0.00396 -0.01228 0.00000 + 58 5PY 0.00159 0.00000 -0.00254 0.00258 0.00000 + 59 5PZ 0.00000 -0.00302 0.00000 0.00000 -0.00035 + 60 4 H 1S 0.04268 0.00000 -0.05376 0.01310 0.00000 + 61 2S 0.01385 0.00000 -0.03421 0.00144 0.00000 + 62 3S -0.01028 0.00000 -0.00169 -0.01105 0.00000 + 63 4PX 0.00376 0.00000 -0.00266 -0.00009 0.00000 + 64 4PY 0.00271 0.00000 0.00134 0.00270 0.00000 + 65 4PZ 0.00000 0.00602 0.00000 0.00000 0.00190 + 66 5PX 0.00228 0.00000 -0.00510 -0.00124 0.00000 + 67 5PY -0.00731 0.00000 0.00003 -0.00586 0.00000 + 68 5PZ 0.00000 -0.00195 0.00000 0.00000 -0.00044 + 69 5 H 1S 0.05392 0.14271 0.02686 0.01493 0.04414 + 70 2S 0.01400 0.10426 0.01816 0.00154 0.02968 + 71 3S 0.00057 0.01291 -0.00006 0.00015 0.00361 + 72 4PX -0.00226 -0.00577 0.00087 -0.00034 -0.00185 + 73 4PY 0.00211 -0.00415 -0.00075 0.00271 -0.00129 + 74 4PZ -0.00459 -0.00498 -0.00207 -0.00070 -0.00160 + 75 5PX 0.00102 -0.00683 -0.00275 0.00249 -0.00194 + 76 5PY -0.00564 -0.00175 -0.00028 -0.00474 -0.00017 + 77 5PZ -0.00223 -0.01729 -0.00251 0.00002 -0.00494 + 78 6 H 1S 0.05392 -0.14271 0.02686 0.01493 -0.04414 + 79 2S 0.01400 -0.10426 0.01816 0.00154 -0.02968 + 80 3S 0.00057 -0.01291 -0.00006 0.00015 -0.00361 + 81 4PX -0.00226 0.00577 0.00087 -0.00034 0.00185 + 82 4PY 0.00211 0.00415 -0.00075 0.00271 0.00129 + 83 4PZ 0.00459 -0.00498 0.00207 0.00070 -0.00160 + 84 5PX 0.00102 0.00683 -0.00275 0.00249 0.00194 + 85 5PY -0.00564 0.00175 -0.00028 -0.00474 0.00017 + 86 5PZ 0.00223 -0.01729 0.00251 -0.00002 -0.00494 + 11 12 13 14 15 + 11 7PX 0.00027 + 12 7PY -0.00058 0.00198 + 13 7PZ 0.00000 0.00000 0.00014 + 14 8D 0 -0.00020 0.00082 0.00000 0.00085 + 15 8D+1 0.00000 0.00000 -0.00023 0.00000 0.00051 + 16 8D-1 0.00000 0.00000 -0.00008 0.00000 0.00041 + 17 8D+2 -0.00039 0.00092 0.00000 0.00030 0.00000 + 18 8D-2 -0.00010 0.00009 0.00000 0.00025 0.00000 + 19 9D 0 -0.00045 0.00118 0.00000 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00016 0.00000 -0.00041 + 21 9D-1 0.00000 0.00000 0.00036 0.00000 -0.00055 + 22 9D+2 -0.00040 0.00134 0.00000 0.00067 0.00000 + 23 9D-2 -0.00011 -0.00029 0.00000 -0.00046 0.00000 + 24 2 S 1S 0.00014 -0.00031 0.00000 -0.00059 0.00000 + 25 2S -0.00052 0.00088 0.00000 0.00206 0.00000 + 26 3S -0.00005 -0.00179 0.00000 -0.00357 0.00000 + 27 4S -0.00263 0.00389 0.00000 0.00008 0.00000 + 28 5S -0.00098 0.00278 0.00000 0.00194 0.00000 + 29 6PX -0.00192 -0.00037 0.00000 0.00041 0.00000 + 30 6PY -0.00287 0.00748 0.00000 0.00321 0.00000 + 31 6PZ 0.00000 0.00000 0.00082 0.00000 0.00096 + 32 7PX 0.00378 0.00013 0.00000 -0.00109 0.00000 + 33 7PY 0.00599 -0.01613 0.00000 -0.00730 0.00000 + 34 7PZ 0.00000 0.00000 -0.00197 0.00000 -0.00238 + 35 8PX 0.00359 -0.00289 0.00000 -0.00146 0.00000 + 36 8PY 0.00267 -0.00613 0.00000 -0.00337 0.00000 + 37 8PZ 0.00000 0.00000 -0.00126 0.00000 -0.00312 + 38 9PX 0.00035 -0.00104 0.00000 -0.00046 0.00000 + 39 9PY 0.00003 0.00065 0.00000 0.00029 0.00000 + 40 9PZ 0.00000 0.00000 -0.00005 0.00000 -0.00063 + 41 10D 0 -0.00064 0.00118 0.00000 0.00066 0.00000 + 42 10D+1 0.00000 0.00000 -0.00004 0.00000 -0.00004 + 43 10D-1 0.00000 0.00000 -0.00031 0.00000 0.00054 + 44 10D+2 -0.00051 0.00279 0.00000 0.00088 0.00000 + 45 10D-2 0.00011 -0.00009 0.00000 0.00047 0.00000 + 46 11D 0 -0.00009 0.00005 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 -0.00009 0.00000 0.00014 + 48 11D-1 0.00000 0.00000 0.00009 0.00000 -0.00019 + 49 11D+2 0.00041 -0.00094 0.00000 -0.00020 0.00000 + 50 11D-2 0.00013 -0.00023 0.00000 -0.00004 0.00000 + 51 3 H 1S 0.00245 0.00212 0.00000 -0.00152 0.00000 + 52 2S -0.00071 0.00448 0.00000 -0.00051 0.00000 + 53 3S -0.00018 0.00119 0.00000 0.00028 0.00000 + 54 4PX -0.00023 -0.00001 0.00000 0.00025 0.00000 + 55 4PY 0.00016 -0.00031 0.00000 -0.00020 0.00000 + 56 4PZ 0.00000 0.00000 -0.00005 0.00000 -0.00010 + 57 5PX 0.00060 -0.00144 0.00000 -0.00014 0.00000 + 58 5PY -0.00020 0.00031 0.00000 -0.00020 0.00000 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 + 60 4 H 1S 0.00020 -0.00666 0.00000 -0.00681 0.00000 + 61 2S 0.00073 -0.00355 0.00000 -0.00524 0.00000 + 62 3S 0.00055 -0.00166 0.00000 -0.00091 0.00000 + 63 4PX 0.00011 -0.00077 0.00000 -0.00034 0.00000 + 64 4PY -0.00011 0.00047 0.00000 0.00036 0.00000 + 65 4PZ 0.00000 0.00000 -0.00015 0.00000 0.00031 + 66 5PX 0.00028 -0.00087 0.00000 -0.00088 0.00000 + 67 5PY 0.00010 -0.00068 0.00000 -0.00026 0.00000 + 68 5PZ 0.00000 0.00000 0.00003 0.00000 -0.00012 + 69 5 H 1S 0.00067 -0.00115 -0.00348 0.00559 0.00735 + 70 2S 0.00012 -0.00014 -0.00222 0.00331 0.00566 + 71 3S -0.00008 -0.00009 -0.00027 0.00009 0.00071 + 72 4PX -0.00005 0.00029 0.00015 0.00008 -0.00029 + 73 4PY -0.00013 0.00039 0.00010 0.00003 -0.00021 + 74 4PZ -0.00010 0.00027 0.00013 -0.00042 -0.00025 + 75 5PX -0.00013 0.00033 0.00014 -0.00033 -0.00037 + 76 5PY 0.00026 -0.00053 0.00000 -0.00042 -0.00013 + 77 5PZ -0.00004 0.00013 0.00037 -0.00045 -0.00094 + 78 6 H 1S 0.00067 -0.00115 0.00348 0.00559 -0.00735 + 79 2S 0.00012 -0.00014 0.00222 0.00331 -0.00566 + 80 3S -0.00008 -0.00009 0.00027 0.00009 -0.00071 + 81 4PX -0.00005 0.00029 -0.00015 0.00008 0.00029 + 82 4PY -0.00013 0.00039 -0.00010 0.00003 0.00021 + 83 4PZ 0.00010 -0.00027 0.00013 0.00042 -0.00025 + 84 5PX -0.00013 0.00033 -0.00014 -0.00033 0.00037 + 85 5PY 0.00026 -0.00053 0.00000 -0.00042 0.00013 + 86 5PZ 0.00004 -0.00013 0.00037 0.00045 -0.00094 + 16 17 18 19 20 + 16 8D-1 0.00078 + 17 8D+2 0.00000 0.00132 + 18 8D-2 0.00000 -0.00016 0.00027 + 19 9D 0 0.00000 0.00107 -0.00022 0.00140 + 20 9D+1 -0.00046 0.00000 0.00000 0.00000 0.00037 + 21 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00032 + 22 9D+2 0.00000 0.00035 0.00023 0.00059 0.00000 + 23 9D-2 0.00000 0.00033 -0.00008 0.00035 0.00000 + 24 2 S 1S 0.00000 -0.00122 0.00031 0.00011 0.00000 + 25 2S 0.00000 0.00459 -0.00127 -0.00079 0.00000 + 26 3S 0.00000 -0.00706 0.00176 -0.00070 0.00000 + 27 4S 0.00000 -0.00528 0.00426 0.00155 0.00000 + 28 5S 0.00000 -0.00034 0.00132 0.00025 0.00000 + 29 6PX 0.00000 -0.00028 0.00264 -0.00059 0.00000 + 30 6PY 0.00000 0.00534 0.00049 0.00545 0.00000 + 31 6PZ 0.00591 0.00000 0.00000 0.00000 -0.00241 + 32 7PX 0.00000 0.00064 -0.00590 0.00077 0.00000 + 33 7PY 0.00000 -0.01198 -0.00112 -0.01198 0.00000 + 34 7PZ -0.01394 0.00000 0.00000 0.00000 0.00546 + 35 8PX 0.00000 -0.00158 -0.00387 -0.00210 0.00000 + 36 8PY 0.00000 -0.00541 -0.00092 -0.00463 0.00000 + 37 8PZ -0.01309 0.00000 0.00000 0.00000 0.00563 + 38 9PX 0.00000 -0.00062 -0.00007 -0.00069 0.00000 + 39 9PY 0.00000 -0.00002 -0.00015 0.00016 0.00000 + 40 9PZ -0.00185 0.00000 0.00000 0.00000 0.00090 + 41 10D 0 0.00000 0.00074 0.00045 0.00070 0.00000 + 42 10D+1 -0.00025 0.00000 0.00000 0.00000 0.00009 + 43 10D-1 0.00022 0.00000 0.00000 0.00000 -0.00037 + 44 10D+2 0.00000 0.00203 -0.00068 0.00228 0.00000 + 45 10D-2 0.00000 -0.00069 0.00036 -0.00084 0.00000 + 46 11D 0 0.00000 -0.00002 0.00011 0.00005 0.00000 + 47 11D+1 0.00001 0.00000 0.00000 0.00000 -0.00008 + 48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00015 + 49 11D+2 0.00000 -0.00059 -0.00008 -0.00084 0.00000 + 50 11D-2 0.00000 -0.00019 -0.00004 -0.00024 0.00000 + 51 3 H 1S 0.00000 0.00097 -0.00510 0.00326 0.00000 + 52 2S 0.00000 0.00553 -0.00299 0.00634 0.00000 + 53 3S 0.00000 0.00081 -0.00036 0.00101 0.00000 + 54 4PX 0.00000 0.00015 0.00036 -0.00017 0.00000 + 55 4PY 0.00000 -0.00025 -0.00010 -0.00019 0.00000 + 56 4PZ -0.00047 0.00000 0.00000 0.00000 0.00020 + 57 5PX 0.00000 -0.00153 0.00023 -0.00169 0.00000 + 58 5PY 0.00000 0.00050 -0.00013 0.00063 0.00000 + 59 5PZ -0.00057 0.00000 0.00000 0.00000 0.00029 + 60 4 H 1S 0.00000 0.00818 -0.00390 0.00543 0.00000 + 61 2S 0.00000 0.00522 -0.00401 0.00449 0.00000 + 62 3S 0.00000 -0.00069 -0.00029 -0.00078 0.00000 + 63 4PX 0.00000 0.00042 -0.00017 -0.00003 0.00000 + 64 4PY 0.00000 0.00010 0.00011 0.00008 0.00000 + 65 4PZ 0.00021 0.00000 0.00000 0.00000 -0.00024 + 66 5PX 0.00000 0.00082 -0.00076 0.00051 0.00000 + 67 5PY 0.00000 -0.00070 0.00025 -0.00061 0.00000 + 68 5PZ -0.00020 0.00000 0.00000 0.00000 0.00013 + 69 5 H 1S 0.00565 -0.00004 0.00217 -0.00550 -0.00586 + 70 2S 0.00614 -0.00151 0.00199 -0.00365 -0.00503 + 71 3S 0.00081 -0.00002 0.00018 -0.00014 -0.00064 + 72 4PX -0.00018 -0.00020 0.00006 0.00003 0.00022 + 73 4PY -0.00016 0.00030 -0.00006 0.00041 0.00017 + 74 4PZ -0.00015 0.00000 -0.00016 0.00054 0.00019 + 75 5PX -0.00041 0.00049 -0.00028 0.00076 0.00033 + 76 5PY -0.00036 -0.00042 -0.00019 -0.00024 0.00018 + 77 5PZ -0.00100 0.00022 -0.00028 0.00058 0.00083 + 78 6 H 1S -0.00565 -0.00004 0.00217 -0.00550 0.00586 + 79 2S -0.00614 -0.00151 0.00199 -0.00365 0.00503 + 80 3S -0.00081 -0.00002 0.00018 -0.00014 0.00064 + 81 4PX 0.00018 -0.00020 0.00006 0.00003 -0.00022 + 82 4PY 0.00016 0.00030 -0.00006 0.00041 -0.00017 + 83 4PZ -0.00015 0.00000 0.00016 -0.00054 0.00019 + 84 5PX 0.00041 0.00049 -0.00028 0.00076 -0.00033 + 85 5PY 0.00036 -0.00042 -0.00019 -0.00024 -0.00018 + 86 5PZ -0.00100 -0.00022 0.00028 -0.00058 0.00083 + 21 22 23 24 25 + 21 9D-1 0.00097 + 22 9D+2 0.00000 0.00109 + 23 9D-2 0.00000 -0.00037 0.00069 + 24 2 S 1S 0.00000 0.00140 -0.00041 1.08386 + 25 2S 0.00000 -0.00661 0.00169 -0.31139 1.15995 + 26 3S 0.00000 0.00299 -0.00224 0.02653 -0.09447 + 27 4S 0.00000 0.00861 -0.00288 0.05180 -0.20619 + 28 5S 0.00000 0.00278 -0.00104 0.00311 -0.01375 + 29 6PX 0.00000 0.00096 0.00231 0.00267 -0.01010 + 30 6PY 0.00000 0.00496 -0.00056 0.00209 -0.00828 + 31 6PZ 0.00402 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 -0.00238 -0.00511 -0.00688 0.02750 + 33 7PY 0.00000 -0.01134 0.00112 -0.00512 0.02090 + 34 7PZ -0.00859 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 -0.00356 -0.00336 -0.00312 0.01026 + 36 8PY 0.00000 -0.00460 0.00033 -0.00164 0.00399 + 37 8PZ -0.00645 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 -0.00073 0.00013 0.00016 -0.00084 + 39 9PY 0.00000 0.00038 -0.00045 -0.00063 0.00237 + 40 9PZ -0.00057 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00092 0.00023 0.00004 -0.00042 + 42 10D+1 -0.00017 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00079 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00156 -0.00073 -0.00036 0.00147 + 45 10D-2 0.00000 0.00019 -0.00048 -0.00011 0.00028 + 46 11D 0 0.00000 0.00011 0.00004 -0.00032 0.00214 + 47 11D+1 -0.00024 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00021 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 -0.00065 -0.00017 -0.00043 0.00199 + 50 11D-2 0.00000 -0.00016 -0.00009 -0.00019 0.00077 + 51 3 H 1S 0.00000 0.00035 -0.00507 0.00671 -0.02383 + 52 2S 0.00000 0.00105 0.00032 -0.00822 0.03620 + 53 3S 0.00000 0.00060 -0.00028 -0.00068 0.00287 + 54 4PX 0.00000 -0.00003 0.00043 -0.00157 0.00599 + 55 4PY 0.00000 -0.00024 -0.00003 -0.00002 0.00018 + 56 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -0.00062 -0.00052 0.00275 -0.01223 + 58 5PY 0.00000 0.00002 0.00042 -0.00092 0.00398 + 59 5PZ -0.00013 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.00782 0.00795 -0.00219 0.00924 + 61 2S 0.00000 -0.00545 0.00466 -0.00693 0.03018 + 62 3S 0.00000 -0.00125 0.00031 0.00028 -0.00100 + 63 4PX 0.00000 -0.00067 0.00041 -0.00004 0.00016 + 64 4PY 0.00000 0.00038 -0.00022 -0.00015 0.00058 + 65 4PZ -0.00037 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 -0.00115 0.00066 -0.00169 0.00732 + 67 5PY 0.00000 -0.00028 0.00016 0.00096 -0.00397 + 68 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00820 0.00070 -0.00404 -0.00087 0.00196 + 70 2S -0.00465 0.00119 -0.00238 -0.00062 0.00256 + 71 3S -0.00054 0.00001 0.00011 -0.00017 0.00081 + 72 4PX 0.00036 0.00025 -0.00013 0.00005 -0.00019 + 73 4PY 0.00024 0.00020 0.00008 -0.00014 0.00061 + 74 4PZ 0.00032 0.00007 0.00031 0.00009 -0.00025 + 75 5PX 0.00030 0.00001 0.00035 -0.00019 0.00078 + 76 5PY -0.00009 -0.00038 -0.00003 0.00058 -0.00221 + 77 5PZ 0.00078 -0.00010 0.00033 0.00004 -0.00018 + 78 6 H 1S 0.00820 0.00070 -0.00404 -0.00087 0.00196 + 79 2S 0.00465 0.00119 -0.00238 -0.00062 0.00256 + 80 3S 0.00054 0.00001 0.00011 -0.00017 0.00081 + 81 4PX -0.00036 0.00025 -0.00013 0.00005 -0.00019 + 82 4PY -0.00024 0.00020 0.00008 -0.00014 0.00061 + 83 4PZ 0.00032 -0.00007 -0.00031 -0.00009 0.00025 + 84 5PX -0.00030 0.00001 0.00035 -0.00019 0.00078 + 85 5PY 0.00009 -0.00038 -0.00003 0.00058 -0.00221 + 86 5PZ 0.00078 0.00010 -0.00033 -0.00004 0.00018 + 26 27 28 29 30 + 26 3S 0.23816 + 27 4S 0.25844 0.32525 + 28 5S 0.01200 0.02968 0.00988 + 29 6PX 0.01867 0.03853 0.00821 1.03395 + 30 6PY 0.01373 0.03986 0.00884 0.00482 1.03213 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX -0.04352 -0.10201 -0.02302 -0.07969 -0.01125 + 33 7PY -0.03135 -0.09326 -0.02005 -0.01152 -0.07725 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX -0.04200 -0.08902 -0.01827 -0.06497 -0.02170 + 36 8PY -0.02614 -0.05571 -0.00861 -0.00999 -0.04411 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX -0.00119 -0.00463 -0.00141 -0.00058 -0.00493 + 39 9PY -0.00413 -0.00490 0.00050 -0.00412 0.00036 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.00043 0.00712 0.00298 0.00607 0.00556 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 -0.00181 0.00002 0.00020 -0.00994 0.01194 + 45 10D-2 -0.00108 0.00050 0.00175 0.00181 -0.00154 + 46 11D 0 0.00448 0.00556 0.00052 0.00213 0.00117 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 -0.00259 -0.00644 -0.00140 -0.00313 -0.00348 + 50 11D-2 -0.00081 -0.00204 -0.00037 -0.00134 -0.00187 + 51 3 H 1S 0.04109 0.00289 -0.01620 -0.07798 0.01021 + 52 2S -0.01699 -0.03031 -0.00886 -0.02571 0.01978 + 53 3S -0.00270 -0.00294 -0.00015 -0.00507 0.00472 + 54 4PX -0.00874 -0.00607 0.00112 0.00553 -0.00075 + 55 4PY -0.00011 -0.00206 -0.00067 -0.00139 -0.00182 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00385 0.00181 -0.00011 -0.00164 -0.00649 + 58 5PY -0.00243 -0.00246 -0.00040 0.00112 0.00164 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.01351 -0.04507 -0.03264 -0.00493 0.00641 + 61 2S -0.02800 -0.06357 -0.02540 -0.02354 -0.00164 + 62 3S 0.00009 -0.00645 -0.00318 -0.00212 -0.00687 + 63 4PX -0.00050 -0.00263 -0.00230 -0.00005 -0.00006 + 64 4PY -0.00076 0.00103 0.00106 0.00016 0.00158 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00677 -0.01453 -0.00505 -0.00600 -0.00128 + 67 5PY 0.00371 0.00420 0.00050 0.00388 -0.00338 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00814 0.00583 0.00520 0.00225 0.00966 + 70 2S 0.00059 0.01397 0.00807 0.01017 0.00275 + 71 3S 0.00051 0.00194 0.00055 0.00275 0.00022 + 72 4PX 0.00037 0.00112 0.00090 0.00011 -0.00020 + 73 4PY -0.00056 0.00005 0.00015 -0.00025 0.00151 + 74 4PZ 0.00071 0.00008 -0.00006 -0.00002 -0.00051 + 75 5PX -0.00102 -0.00199 -0.00088 -0.00133 0.00124 + 76 5PY 0.00243 -0.00062 -0.00117 -0.00228 -0.00306 + 77 5PZ -0.00047 -0.00221 -0.00097 -0.00145 -0.00044 + 78 6 H 1S -0.00814 0.00583 0.00520 0.00225 0.00966 + 79 2S 0.00059 0.01397 0.00807 0.01017 0.00275 + 80 3S 0.00051 0.00194 0.00055 0.00275 0.00022 + 81 4PX 0.00037 0.00112 0.00090 0.00011 -0.00020 + 82 4PY -0.00056 0.00005 0.00015 -0.00025 0.00151 + 83 4PZ -0.00071 -0.00008 0.00006 0.00002 0.00051 + 84 5PX -0.00102 -0.00199 -0.00088 -0.00133 0.00124 + 85 5PY 0.00243 -0.00062 -0.00117 -0.00228 -0.00306 + 86 5PZ 0.00047 0.00221 0.00097 0.00145 0.00044 + 31 32 33 34 35 + 31 6PZ 1.05544 + 32 7PX 0.00000 0.20091 + 33 7PY 0.00000 0.02588 0.19925 + 34 7PZ -0.13448 0.00000 0.00000 0.33509 + 35 8PX 0.00000 0.13473 0.05195 0.00000 0.09762 + 36 8PY 0.00000 0.02397 0.09378 0.00000 0.03163 + 37 8PZ -0.12813 0.00000 0.00000 0.29936 0.00000 + 38 9PX 0.00000 0.00087 0.01087 0.00000 0.00255 + 39 9PY 0.00000 0.00847 -0.00049 0.00000 0.00538 + 40 9PZ -0.01683 0.00000 0.00000 0.03908 0.00000 + 41 10D 0 0.00000 -0.01386 -0.01298 0.00000 -0.01116 + 42 10D+1 -0.00229 0.00000 0.00000 0.00610 0.00000 + 43 10D-1 -0.00116 0.00000 0.00000 0.00343 0.00000 + 44 10D+2 0.00000 0.02289 -0.02778 0.00000 0.00966 + 45 10D-2 0.00000 -0.00319 0.00439 0.00000 -0.00085 + 46 11D 0 0.00000 -0.00352 -0.00218 0.00000 -0.00284 + 47 11D+1 -0.00116 0.00000 0.00000 0.00217 0.00000 + 48 11D-1 -0.00032 0.00000 0.00000 0.00058 0.00000 + 49 11D+2 0.00000 0.00458 0.00986 0.00000 0.00502 + 50 11D-2 0.00000 0.00210 0.00291 0.00000 0.00195 + 51 3 H 1S 0.00000 0.17085 -0.02195 0.00000 0.10407 + 52 2S 0.00000 0.06776 -0.04644 0.00000 0.03351 + 53 3S 0.00000 0.01136 -0.00982 0.00000 0.00541 + 54 4PX 0.00000 -0.01232 0.00140 0.00000 -0.00735 + 55 4PY 0.00000 0.00300 0.00418 0.00000 0.00262 + 56 4PZ -0.00457 0.00000 0.00000 0.01076 0.00000 + 57 5PX 0.00000 0.00030 0.01557 0.00000 0.00349 + 58 5PY 0.00000 -0.00135 -0.00285 0.00000 -0.00170 + 59 5PZ -0.00497 0.00000 0.00000 0.01165 0.00000 + 60 4 H 1S 0.00000 0.01268 -0.01601 0.00000 0.00409 + 61 2S 0.00000 0.05040 0.00414 0.00000 0.03133 + 62 3S 0.00000 0.00443 0.01481 0.00000 0.00541 + 63 4PX 0.00000 0.00019 -0.00011 0.00000 0.00033 + 64 4PY 0.00000 -0.00032 -0.00352 0.00000 -0.00070 + 65 4PZ 0.00011 0.00000 0.00000 -0.00033 0.00000 + 66 5PX 0.00000 0.01234 0.00295 0.00000 0.00836 + 67 5PY 0.00000 -0.00786 0.00713 0.00000 -0.00389 + 68 5PZ -0.00150 0.00000 0.00000 0.00339 0.00000 + 69 5 H 1S 0.01067 -0.00587 -0.02366 -0.02607 -0.00083 + 70 2S 0.02893 -0.02144 -0.00459 -0.06818 -0.01137 + 71 3S 0.00425 -0.00550 -0.00046 -0.00974 -0.00354 + 72 4PX 0.00006 -0.00027 0.00055 -0.00010 -0.00023 + 73 4PY -0.00029 0.00053 -0.00342 0.00066 -0.00041 + 74 4PZ 0.00012 0.00010 0.00130 -0.00027 -0.00036 + 75 5PX -0.00190 0.00275 -0.00282 0.00461 0.00083 + 76 5PY -0.00336 0.00485 0.00609 0.00744 0.00399 + 77 5PZ -0.00462 0.00319 0.00045 0.01099 0.00163 + 78 6 H 1S -0.01067 -0.00587 -0.02366 0.02607 -0.00083 + 79 2S -0.02893 -0.02144 -0.00459 0.06818 -0.01137 + 80 3S -0.00425 -0.00550 -0.00046 0.00974 -0.00354 + 81 4PX -0.00006 -0.00027 0.00055 0.00010 -0.00023 + 82 4PY 0.00029 0.00053 -0.00342 -0.00066 -0.00041 + 83 4PZ 0.00012 -0.00010 -0.00130 -0.00027 0.00036 + 84 5PX 0.00190 0.00275 -0.00282 -0.00461 0.00083 + 85 5PY 0.00336 0.00485 0.00609 -0.00744 0.00399 + 86 5PZ -0.00462 -0.00319 -0.00045 0.01099 -0.00163 + 36 37 38 39 40 + 36 8PY 0.04822 + 37 8PZ 0.00000 0.26951 + 38 9PX 0.00479 0.00000 0.00064 + 39 9PY 0.00124 0.00000 -0.00018 0.00080 + 40 9PZ 0.00000 0.03563 0.00000 0.00000 0.00481 + 41 10D 0 -0.00629 0.00000 -0.00073 -0.00028 0.00000 + 42 10D+1 0.00000 0.00543 0.00000 0.00000 0.00071 + 43 10D-1 0.00000 0.00191 0.00000 0.00000 -0.00001 + 44 10D+2 -0.01083 0.00000 -0.00164 0.00136 0.00000 + 45 10D-2 0.00198 0.00000 0.00016 0.00019 0.00000 + 46 11D 0 -0.00147 0.00000 -0.00010 -0.00020 0.00000 + 47 11D+1 0.00000 0.00163 0.00000 0.00000 0.00014 + 48 11D-1 0.00000 0.00089 0.00000 0.00000 0.00020 + 49 11D+2 0.00426 0.00000 0.00057 0.00002 0.00000 + 50 11D-2 0.00138 0.00000 0.00016 0.00007 0.00000 + 51 3 H 1S -0.00294 0.00000 -0.00141 0.00633 0.00000 + 52 2S -0.01580 0.00000 -0.00268 0.00266 0.00000 + 53 3S -0.00321 0.00000 -0.00063 0.00073 0.00000 + 54 4PX 0.00039 0.00000 0.00007 -0.00037 0.00000 + 55 4PY 0.00214 0.00000 0.00022 0.00009 0.00000 + 56 4PZ 0.00000 0.00967 0.00000 0.00000 0.00127 + 57 5PX 0.00646 0.00000 0.00088 -0.00009 0.00000 + 58 5PY -0.00090 0.00000 -0.00016 -0.00006 0.00000 + 59 5PZ 0.00000 0.01068 0.00000 0.00000 0.00146 + 60 4 H 1S -0.01821 0.00000 0.00128 -0.00713 0.00000 + 61 2S 0.00114 0.00000 0.00116 -0.00193 0.00000 + 62 3S 0.00631 0.00000 0.00092 -0.00036 0.00000 + 63 4PX -0.00150 0.00000 0.00020 -0.00065 0.00000 + 64 4PY -0.00141 0.00000 -0.00024 0.00020 0.00000 + 65 4PZ 0.00000 -0.00091 0.00000 0.00000 -0.00025 + 66 5PX 0.00110 0.00000 0.00034 -0.00026 0.00000 + 67 5PY 0.00279 0.00000 0.00041 -0.00038 0.00000 + 68 5PZ 0.00000 0.00322 0.00000 0.00000 0.00046 + 69 5 H 1S -0.02243 -0.03780 -0.00058 -0.00135 -0.00816 + 70 2S -0.00691 -0.07139 -0.00018 -0.00043 -0.01165 + 71 3S -0.00074 -0.00999 0.00000 -0.00027 -0.00159 + 72 4PX 0.00092 0.00050 -0.00006 0.00026 0.00020 + 73 4PY -0.00122 0.00101 -0.00021 0.00010 0.00023 + 74 4PZ 0.00179 0.00027 -0.00002 0.00020 0.00015 + 75 5PX -0.00058 0.00481 -0.00017 0.00009 0.00078 + 76 5PY 0.00304 0.00681 0.00034 0.00008 0.00092 + 77 5PZ 0.00111 0.01156 -0.00001 0.00014 0.00190 + 78 6 H 1S -0.02243 0.03780 -0.00058 -0.00135 0.00816 + 79 2S -0.00691 0.07139 -0.00018 -0.00043 0.01165 + 80 3S -0.00074 0.00999 0.00000 -0.00027 0.00159 + 81 4PX 0.00092 -0.00050 -0.00006 0.00026 -0.00020 + 82 4PY -0.00122 -0.00101 -0.00021 0.00010 -0.00023 + 83 4PZ -0.00179 0.00027 0.00002 -0.00020 0.00015 + 84 5PX -0.00058 -0.00481 -0.00017 0.00009 -0.00078 + 85 5PY 0.00304 -0.00681 0.00034 0.00008 -0.00092 + 86 5PZ -0.00111 0.01156 0.00001 -0.00014 0.00190 + 41 42 43 44 45 + 41 10D 0 0.00176 + 42 10D+1 0.00000 0.00011 + 43 10D-1 0.00000 0.00007 0.00069 + 44 10D+2 0.00026 0.00000 0.00000 0.00761 + 45 10D-2 0.00009 0.00000 0.00000 -0.00124 0.00096 + 46 11D 0 0.00026 0.00000 0.00000 -0.00015 -0.00002 + 47 11D+1 0.00000 0.00004 0.00020 0.00000 0.00000 + 48 11D-1 0.00000 0.00001 -0.00021 0.00000 0.00000 + 49 11D+2 -0.00089 0.00000 0.00000 -0.00109 0.00031 + 50 11D-2 -0.00030 0.00000 0.00000 -0.00021 0.00011 + 51 3 H 1S -0.01101 0.00000 0.00000 0.02619 -0.00502 + 52 2S -0.00153 0.00000 0.00000 0.01735 -0.00531 + 53 3S -0.00004 0.00000 0.00000 0.00324 -0.00054 + 54 4PX 0.00094 0.00000 0.00000 -0.00183 0.00040 + 55 4PY -0.00044 0.00000 0.00000 -0.00024 0.00001 + 56 4PZ 0.00000 0.00020 0.00008 0.00000 0.00000 + 57 5PX -0.00103 0.00000 0.00000 -0.00271 0.00102 + 58 5PY 0.00030 0.00000 0.00000 0.00046 -0.00047 + 59 5PZ 0.00000 0.00021 -0.00004 0.00000 0.00000 + 60 4 H 1S -0.00256 0.00000 0.00000 0.00343 -0.01131 + 61 2S -0.00452 0.00000 0.00000 0.00653 -0.00807 + 62 3S -0.00134 0.00000 0.00000 -0.00183 -0.00018 + 63 4PX -0.00025 0.00000 0.00000 -0.00020 -0.00057 + 64 4PY 0.00031 0.00000 0.00000 0.00051 0.00020 + 65 4PZ 0.00000 0.00000 0.00035 0.00000 0.00000 + 66 5PX -0.00115 0.00000 0.00000 0.00116 -0.00132 + 67 5PY 0.00003 0.00000 0.00000 -0.00219 0.00040 + 68 5PZ 0.00000 0.00006 -0.00007 0.00000 0.00000 + 69 5 H 1S 0.00126 -0.00036 0.00803 -0.00067 0.00439 + 70 2S 0.00175 -0.00116 0.00529 -0.00368 0.00391 + 71 3S 0.00036 -0.00017 0.00064 -0.00073 0.00015 + 72 4PX 0.00009 -0.00001 -0.00034 0.00000 0.00021 + 73 4PY 0.00020 0.00001 -0.00023 0.00071 -0.00022 + 74 4PZ 0.00000 -0.00001 -0.00029 0.00016 -0.00033 + 75 5PX 0.00000 0.00008 -0.00034 0.00104 -0.00064 + 76 5PY -0.00075 0.00013 -0.00002 -0.00028 -0.00010 + 77 5PZ -0.00021 0.00019 -0.00088 0.00062 -0.00054 + 78 6 H 1S 0.00126 0.00036 -0.00803 -0.00067 0.00439 + 79 2S 0.00175 0.00116 -0.00529 -0.00368 0.00391 + 80 3S 0.00036 0.00017 -0.00064 -0.00073 0.00015 + 81 4PX 0.00009 0.00001 0.00034 0.00000 0.00021 + 82 4PY 0.00020 -0.00001 0.00023 0.00071 -0.00022 + 83 4PZ 0.00000 -0.00001 -0.00029 -0.00016 0.00033 + 84 5PX 0.00000 -0.00008 0.00034 0.00104 -0.00064 + 85 5PY -0.00075 -0.00013 0.00002 -0.00028 -0.00010 + 86 5PZ 0.00021 0.00019 -0.00088 -0.00062 0.00054 + 46 47 48 49 50 + 46 11D 0 0.00015 + 47 11D+1 0.00000 0.00006 + 48 11D-1 0.00000 -0.00005 0.00007 + 49 11D+2 -0.00016 0.00000 0.00000 0.00071 + 50 11D-2 -0.00006 0.00000 0.00000 0.00021 0.00007 + 51 3 H 1S -0.00153 0.00000 0.00000 0.00156 0.00111 + 52 2S -0.00073 0.00000 0.00000 -0.00203 -0.00038 + 53 3S -0.00013 0.00000 0.00000 -0.00042 -0.00007 + 54 4PX 0.00003 0.00000 0.00000 -0.00012 -0.00008 + 55 4PY -0.00007 0.00000 0.00000 0.00023 0.00008 + 56 4PZ 0.00000 0.00006 0.00003 0.00000 0.00000 + 57 5PX -0.00009 0.00000 0.00000 0.00102 0.00030 + 58 5PY 0.00001 0.00000 0.00000 -0.00034 -0.00011 + 59 5PZ 0.00000 0.00003 0.00007 0.00000 0.00000 + 60 4 H 1S 0.00018 0.00000 0.00000 -0.00036 -0.00073 + 61 2S -0.00087 0.00000 0.00000 0.00036 -0.00007 + 62 3S -0.00014 0.00000 0.00000 0.00082 0.00022 + 63 4PX 0.00003 0.00000 0.00000 0.00019 0.00000 + 64 4PY 0.00001 0.00000 0.00000 -0.00015 -0.00003 + 65 4PZ 0.00000 0.00009 -0.00012 0.00000 0.00000 + 66 5PX -0.00023 0.00000 0.00000 0.00033 0.00007 + 67 5PY 0.00010 0.00000 0.00000 0.00021 0.00003 + 68 5PZ 0.00000 -0.00001 0.00004 0.00000 0.00000 + 69 5 H 1S 0.00028 0.00205 -0.00275 0.00235 0.00055 + 70 2S 0.00036 0.00116 -0.00207 0.00100 0.00025 + 71 3S 0.00009 0.00014 -0.00026 -0.00006 -0.00004 + 72 4PX -0.00001 -0.00009 0.00011 -0.00008 0.00000 + 73 4PY 0.00000 -0.00006 0.00008 -0.00024 -0.00007 + 74 4PZ -0.00002 -0.00008 0.00009 -0.00028 -0.00006 + 75 5PX -0.00003 -0.00008 0.00014 -0.00032 -0.00009 + 76 5PY -0.00007 0.00002 0.00004 0.00032 0.00011 + 77 5PZ -0.00006 -0.00020 0.00034 -0.00019 -0.00004 + 78 6 H 1S 0.00028 -0.00205 0.00275 0.00235 0.00055 + 79 2S 0.00036 -0.00116 0.00207 0.00100 0.00025 + 80 3S 0.00009 -0.00014 0.00026 -0.00006 -0.00004 + 81 4PX -0.00001 0.00009 -0.00011 -0.00008 0.00000 + 82 4PY 0.00000 0.00006 -0.00008 -0.00024 -0.00007 + 83 4PZ 0.00002 -0.00008 0.00009 0.00028 0.00006 + 84 5PX -0.00003 0.00008 -0.00014 -0.00032 -0.00009 + 85 5PY -0.00007 -0.00002 -0.00004 0.00032 0.00011 + 86 5PZ 0.00006 -0.00020 0.00034 0.00019 0.00004 + 51 52 53 54 55 + 51 3 H 1S 0.17966 + 52 2S 0.06970 0.05175 + 53 3S 0.01170 0.00788 0.00146 + 54 4PX -0.01483 -0.00471 -0.00078 0.00136 + 55 4PY 0.00207 0.00004 -0.00004 -0.00018 0.00013 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00186 -0.00783 -0.00118 -0.00005 0.00029 + 58 5PY -0.00112 0.00247 0.00026 0.00017 -0.00006 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.02277 0.04278 0.00070 -0.00170 -0.00009 + 61 2S 0.04580 0.04375 0.00322 -0.00304 0.00080 + 62 3S 0.00206 -0.00146 -0.00069 -0.00026 0.00036 + 63 4PX 0.00072 0.00127 -0.00023 -0.00007 -0.00001 + 64 4PY -0.00022 0.00002 0.00020 0.00006 -0.00008 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.01022 0.00777 0.00057 -0.00067 0.00021 + 67 5PY -0.00759 -0.00543 -0.00094 0.00046 0.00005 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104 + 70 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060 + 71 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009 + 72 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002 + 73 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005 + 74 4PZ 0.00043 0.00180 0.00024 -0.00004 0.00007 + 75 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001 + 76 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021 + 77 5PZ 0.00330 0.00340 0.00040 -0.00024 0.00008 + 78 6 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104 + 79 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060 + 80 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009 + 81 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002 + 82 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005 + 83 4PZ -0.00043 -0.00180 -0.00024 0.00004 -0.00007 + 84 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001 + 85 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021 + 86 5PZ -0.00330 -0.00340 -0.00040 0.00024 -0.00008 + 56 57 58 59 60 + 56 4PZ 0.00035 + 57 5PX 0.00000 0.00228 + 58 5PY 0.00000 -0.00083 0.00042 + 59 5PZ 0.00038 0.00000 0.00000 0.00044 + 60 4 H 1S 0.00000 -0.00827 0.00458 0.00000 0.19134 + 61 2S 0.00000 -0.00614 0.00349 0.00000 0.11762 + 62 3S 0.00000 0.00102 -0.00013 0.00000 0.00749 + 63 4PX 0.00000 -0.00014 0.00009 0.00000 0.01314 + 64 4PY 0.00000 -0.00012 -0.00006 0.00000 -0.00399 + 65 4PZ -0.00003 0.00000 0.00000 -0.00010 0.00000 + 66 5PX 0.00000 -0.00078 0.00046 0.00000 0.02075 + 67 5PY 0.00000 0.00080 -0.00015 0.00000 -0.00279 + 68 5PZ 0.00011 0.00000 0.00000 0.00014 0.00000 + 69 5 H 1S -0.00123 0.00511 -0.00419 -0.00291 -0.01652 + 70 2S -0.00248 0.00380 -0.00245 -0.00382 -0.03435 + 71 3S -0.00035 0.00008 -0.00002 -0.00052 -0.00015 + 72 4PX 0.00001 0.00005 -0.00001 0.00008 -0.00531 + 73 4PY 0.00003 -0.00050 0.00018 0.00008 0.00091 + 74 4PZ 0.00001 -0.00050 0.00038 0.00006 -0.00017 + 75 5PX 0.00017 -0.00088 0.00043 0.00026 0.00541 + 76 5PY 0.00024 0.00043 -0.00008 0.00028 0.00097 + 77 5PZ 0.00040 -0.00060 0.00038 0.00062 0.00390 + 78 6 H 1S 0.00123 0.00511 -0.00419 0.00291 -0.01652 + 79 2S 0.00248 0.00380 -0.00245 0.00382 -0.03435 + 80 3S 0.00035 0.00008 -0.00002 0.00052 -0.00015 + 81 4PX -0.00001 0.00005 -0.00001 -0.00008 -0.00531 + 82 4PY -0.00003 -0.00050 0.00018 -0.00008 0.00091 + 83 4PZ 0.00001 0.00050 -0.00038 0.00006 0.00017 + 84 5PX -0.00017 -0.00088 0.00043 -0.00026 0.00541 + 85 5PY -0.00024 0.00043 -0.00008 -0.00028 0.00097 + 86 5PZ 0.00040 0.00060 -0.00038 0.00062 -0.00390 + 61 62 63 64 65 + 61 2S 0.08645 + 62 3S 0.00568 0.00159 + 63 4PX 0.00705 0.00064 0.00111 + 64 4PY -0.00268 -0.00047 -0.00027 0.00018 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019 + 66 5PX 0.01560 0.00122 0.00136 -0.00049 0.00000 + 67 5PY -0.00322 0.00040 -0.00011 -0.00012 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 69 5 H 1S -0.02973 -0.00180 0.00273 0.00149 0.00446 + 70 2S -0.03320 -0.00174 -0.00052 0.00112 0.00327 + 71 3S -0.00150 -0.00009 0.00007 0.00001 0.00040 + 72 4PX -0.00273 -0.00023 -0.00048 0.00009 -0.00018 + 73 4PY 0.00103 -0.00026 -0.00007 0.00004 -0.00013 + 74 4PZ 0.00165 0.00001 -0.00038 -0.00008 -0.00016 + 75 5PX 0.00495 -0.00002 0.00008 -0.00009 -0.00021 + 76 5PY 0.00189 0.00061 0.00004 -0.00017 -0.00006 + 77 5PZ 0.00435 0.00017 -0.00004 -0.00014 -0.00054 + 78 6 H 1S -0.02973 -0.00180 0.00273 0.00149 -0.00446 + 79 2S -0.03320 -0.00174 -0.00052 0.00112 -0.00327 + 80 3S -0.00150 -0.00009 0.00007 0.00001 -0.00040 + 81 4PX -0.00273 -0.00023 -0.00048 0.00009 0.00018 + 82 4PY 0.00103 -0.00026 -0.00007 0.00004 0.00013 + 83 4PZ -0.00165 -0.00001 0.00038 0.00008 -0.00016 + 84 5PX 0.00495 -0.00002 0.00008 -0.00009 0.00021 + 85 5PY 0.00189 0.00061 0.00004 -0.00017 0.00006 + 86 5PZ -0.00435 -0.00017 0.00004 0.00014 -0.00054 + 66 67 68 69 70 + 66 5PX 0.00296 + 67 5PY -0.00064 0.00071 + 68 5PZ 0.00000 0.00000 0.00005 + 69 5 H 1S -0.00319 -0.00057 -0.00164 0.19262 + 70 2S -0.00516 0.00102 -0.00168 0.12169 0.09325 + 71 3S -0.00032 0.00022 -0.00022 0.01156 0.00989 + 72 4PX -0.00054 0.00007 0.00005 -0.00608 -0.00314 + 73 4PY 0.00010 -0.00019 0.00005 -0.00481 -0.00338 + 74 4PZ 0.00008 0.00004 0.00005 -0.01149 -0.00608 + 75 5PX 0.00074 -0.00030 0.00011 -0.01082 -0.00806 + 76 5PY 0.00042 0.00009 0.00009 -0.00398 -0.00375 + 77 5PZ 0.00065 -0.00016 0.00028 -0.01990 -0.01503 + 78 6 H 1S -0.00319 -0.00057 0.00164 -0.02096 -0.04014 + 79 2S -0.00516 0.00102 0.00168 -0.04014 -0.04363 + 80 3S -0.00032 0.00022 0.00022 -0.00862 -0.00755 + 81 4PX -0.00054 0.00007 -0.00005 0.00242 0.00297 + 82 4PY 0.00010 -0.00019 -0.00005 0.00138 0.00129 + 83 4PZ -0.00008 -0.00004 0.00005 0.00417 0.00088 + 84 5PX 0.00074 -0.00030 -0.00011 -0.00020 0.00097 + 85 5PY 0.00042 0.00009 -0.00009 -0.00051 0.00094 + 86 5PZ -0.00065 0.00016 0.00028 -0.00691 -0.00756 + 71 72 73 74 75 + 71 3S 0.00129 + 72 4PX -0.00041 0.00038 + 73 4PY -0.00034 0.00016 0.00021 + 74 4PZ -0.00045 0.00037 0.00028 0.00086 + 75 5PX -0.00074 0.00020 0.00037 0.00065 0.00088 + 76 5PY -0.00048 0.00005 -0.00002 0.00019 0.00023 + 77 5PZ -0.00162 0.00057 0.00056 0.00100 0.00129 + 78 6 H 1S -0.00862 0.00242 0.00138 -0.00417 -0.00020 + 79 2S -0.00755 0.00297 0.00129 -0.00088 0.00097 + 80 3S -0.00094 0.00034 0.00024 0.00019 0.00041 + 81 4PX 0.00034 0.00004 -0.00009 0.00007 -0.00020 + 82 4PY 0.00024 -0.00009 0.00003 0.00007 0.00007 + 83 4PZ -0.00019 -0.00007 -0.00007 -0.00061 -0.00031 + 84 5PX 0.00041 -0.00020 0.00007 0.00031 0.00028 + 85 5PY 0.00016 -0.00004 -0.00012 0.00012 -0.00009 + 86 5PZ -0.00125 0.00044 0.00021 -0.00014 0.00020 + 76 77 78 79 80 + 76 5PY 0.00056 + 77 5PZ 0.00058 0.00244 + 78 6 H 1S -0.00051 0.00691 0.19262 + 79 2S 0.00094 0.00756 0.12169 0.09325 + 80 3S 0.00016 0.00125 0.01156 0.00989 0.00129 + 81 4PX -0.00004 -0.00044 -0.00608 -0.00314 -0.00041 + 82 4PY -0.00012 -0.00021 -0.00481 -0.00338 -0.00034 + 83 4PZ -0.00012 -0.00014 0.01149 0.00608 0.00045 + 84 5PX -0.00009 -0.00020 -0.01082 -0.00806 -0.00074 + 85 5PY 0.00020 -0.00019 -0.00398 -0.00375 -0.00048 + 86 5PZ 0.00019 0.00129 0.01990 0.01503 0.00162 + 81 82 83 84 85 + 81 4PX 0.00038 + 82 4PY 0.00016 0.00021 + 83 4PZ -0.00037 -0.00028 0.00086 + 84 5PX 0.00020 0.00037 -0.00065 0.00088 + 85 5PY 0.00005 -0.00002 -0.00019 0.00023 0.00056 + 86 5PZ -0.00057 -0.00056 0.00100 -0.00129 -0.00058 + 86 + 86 5PZ 0.00244 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06054 + 2 2S -0.02051 0.28364 + 3 3S -0.02469 0.12526 0.11884 + 4 4S -0.00215 0.00702 0.00313 0.00358 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38367 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.06843 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00023 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 0.00004 0.00000 + 25 2S 0.00000 -0.00002 -0.00003 -0.00126 0.00000 + 26 3S -0.00002 0.00000 0.00086 0.00422 0.00000 + 27 4S 0.00083 -0.00874 -0.01979 0.00829 0.00000 + 28 5S 0.00113 -0.00904 -0.01388 -0.00168 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 -0.00024 -0.00169 0.00008 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00022 + 33 7PY -0.00045 0.01237 0.03438 -0.00197 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00131 + 36 8PY 0.00049 0.00236 0.02971 -0.00417 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 39 9PY 0.00047 -0.00391 -0.00375 -0.00072 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.00006 0.00099 0.00095 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 -0.00024 0.00403 0.00382 -0.00005 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00243 + 46 11D 0 0.00007 -0.00004 0.00014 -0.00002 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00100 -0.00516 -0.00412 0.00004 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00065 + 51 3 H 1S 0.00000 -0.00011 -0.00136 0.00164 -0.00022 + 52 2S 0.00040 -0.00496 -0.01226 0.00237 -0.00476 + 53 3S 0.00022 -0.00250 -0.00467 0.00027 -0.00010 + 54 4PX 0.00000 0.00000 -0.00001 0.00004 -0.00001 + 55 4PY 0.00000 0.00001 0.00015 -0.00002 -0.00001 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00019 -0.00203 -0.00358 0.00018 -0.00048 + 58 5PY 0.00010 -0.00132 -0.00157 0.00000 -0.00146 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.00368 0.04869 0.02963 0.00815 0.12546 + 61 2S -0.00092 0.02357 0.01985 0.00780 0.04592 + 62 3S -0.00034 0.00463 0.00907 0.00002 0.00043 + 63 4PX -0.00096 0.00753 0.00219 0.00012 0.00615 + 64 4PY -0.00006 0.00045 0.00028 0.00000 0.00141 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00039 0.00809 0.00475 0.00050 -0.00117 + 67 5PY 0.00016 -0.00056 -0.00103 0.00005 0.00026 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00379 0.05090 0.02348 0.00331 0.02683 + 70 2S -0.00101 0.02477 0.01368 0.00028 0.01055 + 71 3S -0.00001 0.00091 0.00074 0.00008 0.00003 + 72 4PX -0.00020 0.00159 0.00042 0.00003 0.00057 + 73 4PY -0.00011 0.00088 0.00041 0.00000 0.00043 + 74 4PZ -0.00068 0.00536 0.00128 0.00005 0.00264 + 75 5PX -0.00017 0.00241 0.00148 -0.00002 -0.00426 + 76 5PY 0.00017 -0.00033 -0.00097 0.00002 0.00019 + 77 5PZ -0.00018 0.00488 0.00200 0.00006 0.00171 + 78 6 H 1S -0.00379 0.05090 0.02348 0.00331 0.02683 + 79 2S -0.00101 0.02477 0.01368 0.00028 0.01055 + 80 3S -0.00001 0.00091 0.00074 0.00008 0.00003 + 81 4PX -0.00020 0.00159 0.00042 0.00003 0.00057 + 82 4PY -0.00011 0.00088 0.00041 0.00000 0.00043 + 83 4PZ -0.00068 0.00536 0.00128 0.00005 0.00264 + 84 5PX -0.00017 0.00241 0.00148 -0.00002 -0.00426 + 85 5PY 0.00017 -0.00033 -0.00097 0.00002 0.00019 + 86 5PZ -0.00018 0.00488 0.00200 0.00006 0.00171 + 6 7 8 9 10 + 6 5PY 0.30751 + 7 5PZ 0.00000 0.38561 + 8 6PX 0.00000 0.00000 0.04569 + 9 6PY 0.12423 0.00000 0.00000 0.21616 + 10 6PZ 0.00000 0.06478 0.00000 0.00000 0.04046 + 11 7PX 0.00000 0.00000 0.00075 0.00000 0.00000 + 12 7PY 0.00326 0.00000 0.00000 0.01493 0.00000 + 13 7PZ 0.00000 -0.00148 0.00000 0.00000 -0.00199 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00001 0.00000 0.00000 -0.00005 0.00000 + 25 2S -0.00036 0.00000 0.00000 0.00258 0.00000 + 26 3S 0.00858 0.00000 0.00000 0.00681 0.00000 + 27 4S -0.00049 0.00000 0.00000 -0.03896 0.00000 + 28 5S -0.00129 0.00000 0.00000 -0.00920 0.00000 + 29 6PX 0.00000 0.00000 -0.00025 0.00000 0.00000 + 30 6PY -0.00163 0.00000 0.00000 -0.00540 0.00000 + 31 6PZ 0.00000 0.00001 0.00000 0.00000 -0.00024 + 32 7PX 0.00000 0.00000 0.00461 0.00000 0.00000 + 33 7PY 0.05801 0.00000 0.00000 0.08365 0.00000 + 34 7PZ 0.00000 -0.00062 0.00000 0.00000 0.00487 + 35 8PX 0.00000 0.00000 0.01016 0.00000 0.00000 + 36 8PY 0.03362 0.00000 0.00000 0.04069 0.00000 + 37 8PZ 0.00000 -0.00703 0.00000 0.00000 0.00578 + 38 9PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00022 0.00000 + 40 9PZ 0.00000 -0.00153 0.00000 0.00000 -0.00040 + 41 10D 0 0.00223 0.00000 0.00000 0.00082 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00219 0.00000 0.00000 0.00147 + 44 10D+2 0.00957 0.00000 0.00000 0.00315 0.00000 + 45 10D-2 0.00000 0.00000 0.00156 0.00000 0.00000 + 46 11D 0 0.00009 0.00000 0.00000 -0.00006 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 -0.00197 0.00000 0.00000 -0.00124 + 49 11D+2 -0.00134 0.00000 0.00000 0.00072 0.00000 + 50 11D-2 0.00000 0.00000 0.00066 0.00000 0.00000 + 51 3 H 1S -0.00034 0.00000 0.00141 -0.00408 0.00000 + 52 2S -0.00593 0.00000 -0.00514 -0.02467 0.00000 + 53 3S -0.00060 0.00000 0.00000 -0.00292 0.00000 + 54 4PX 0.00000 0.00000 0.00002 -0.00001 0.00000 + 55 4PY 0.00007 0.00000 0.00002 0.00059 0.00000 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 57 5PX -0.00244 0.00000 0.00012 -0.00758 0.00000 + 58 5PY -0.00034 0.00000 -0.00157 -0.00124 0.00000 + 59 5PZ 0.00000 -0.00029 0.00000 0.00000 -0.00016 + 60 4 H 1S 0.00927 0.00000 0.05828 0.00408 0.00000 + 61 2S 0.00160 0.00000 0.03501 0.00042 0.00000 + 62 3S -0.00019 0.00000 0.00049 -0.00092 0.00000 + 63 4PX 0.00127 0.00000 -0.00002 -0.00001 0.00000 + 64 4PY 0.00094 0.00000 0.00022 0.00145 0.00000 + 65 4PZ 0.00000 0.00267 0.00000 0.00000 0.00111 + 66 5PX 0.00036 0.00000 -0.00318 -0.00030 0.00000 + 67 5PY -0.00418 0.00000 0.00001 -0.00817 0.00000 + 68 5PZ 0.00000 -0.00120 0.00000 0.00000 -0.00065 + 69 5 H 1S 0.01540 0.09230 0.01334 0.00611 0.04088 + 70 2S 0.00213 0.03584 0.00851 0.00060 0.02595 + 71 3S 0.00001 0.00072 -0.00001 0.00002 0.00089 + 72 4PX 0.00046 0.00265 0.00040 0.00003 0.00041 + 73 4PY 0.00058 0.00157 0.00007 0.00136 0.00024 + 74 4PZ 0.00174 0.00205 0.00047 0.00013 -0.00026 + 75 5PX -0.00010 0.00148 -0.00355 -0.00036 0.00064 + 76 5PY -0.00304 0.00031 0.00004 -0.00637 0.00005 + 77 5PZ 0.00040 -0.00370 0.00082 -0.00001 -0.00420 + 78 6 H 1S 0.01540 0.09230 0.01334 0.00611 0.04088 + 79 2S 0.00213 0.03584 0.00851 0.00060 0.02595 + 80 3S 0.00001 0.00072 -0.00001 0.00002 0.00089 + 81 4PX 0.00046 0.00265 0.00040 0.00003 0.00041 + 82 4PY 0.00058 0.00157 0.00007 0.00136 0.00024 + 83 4PZ 0.00174 0.00205 0.00047 0.00013 -0.00026 + 84 5PX -0.00010 0.00148 -0.00355 -0.00036 0.00064 + 85 5PY -0.00304 0.00031 0.00004 -0.00637 0.00005 + 86 5PZ 0.00040 -0.00370 0.00082 -0.00001 -0.00420 + 11 12 13 14 15 + 11 7PX 0.00054 + 12 7PY 0.00000 0.00396 + 13 7PZ 0.00000 0.00000 0.00028 + 14 8D 0 0.00000 0.00000 0.00000 0.00170 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00101 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00041 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00001 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.00017 0.00000 -0.00006 0.00000 + 26 3S 0.00000 0.00129 0.00000 0.00064 0.00000 + 27 4S 0.00000 -0.00425 0.00000 -0.00001 0.00000 + 28 5S 0.00000 -0.00325 0.00000 -0.00005 0.00000 + 29 6PX -0.00005 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 0.00001 0.00000 -0.00011 0.00000 + 31 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 32 7PX 0.00098 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00000 -0.00046 0.00000 0.00187 0.00000 + 34 7PZ 0.00000 0.00000 -0.00051 0.00000 0.00000 + 35 8PX 0.00313 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00000 -0.00133 0.00000 0.00021 0.00000 + 37 8PZ 0.00000 0.00000 -0.00109 0.00000 0.00000 + 38 9PX 0.00055 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 0.00053 0.00000 0.00001 0.00000 + 40 9PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 41 10D 0 0.00000 -0.00004 0.00000 0.00013 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 44 10D+2 0.00000 -0.00016 0.00000 0.00015 0.00000 + 45 10D-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 48 11D-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 49 11D+2 0.00000 0.00027 0.00000 0.00002 0.00000 + 50 11D-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00079 -0.00102 0.00000 0.00004 0.00000 + 52 2S -0.00047 -0.00439 0.00000 0.00004 0.00000 + 53 3S -0.00011 -0.00106 0.00000 0.00000 0.00000 + 54 4PX -0.00001 0.00000 0.00000 0.00001 0.00000 + 55 4PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 56 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 57 5PX 0.00024 -0.00057 0.00000 -0.00001 0.00000 + 58 5PY -0.00008 0.00002 0.00000 0.00002 0.00000 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 60 4 H 1S -0.00009 -0.00089 0.00000 0.00275 0.00000 + 61 2S -0.00062 -0.00086 0.00000 0.00041 0.00000 + 62 3S -0.00034 -0.00029 0.00000 0.00000 0.00000 + 63 4PX 0.00002 -0.00002 0.00000 0.00006 0.00000 + 64 4PY 0.00000 0.00010 0.00000 0.00002 0.00000 + 65 4PZ 0.00000 0.00000 -0.00003 0.00000 -0.00026 + 66 5PX 0.00024 -0.00007 0.00000 -0.00012 0.00000 + 67 5PY 0.00001 -0.00074 0.00000 0.00001 0.00000 + 68 5PZ 0.00000 0.00000 0.00003 0.00000 0.00005 + 69 5 H 1S 0.00014 -0.00020 -0.00138 0.00231 0.00372 + 70 2S 0.00005 -0.00005 -0.00160 0.00027 0.00056 + 71 3S -0.00002 -0.00002 -0.00014 0.00000 0.00000 + 72 4PX -0.00001 0.00000 0.00000 -0.00004 -0.00010 + 73 4PY 0.00000 0.00008 0.00000 -0.00001 0.00007 + 74 4PZ 0.00000 -0.00001 0.00002 -0.00011 0.00008 + 75 5PX -0.00014 -0.00002 -0.00002 0.00006 -0.00011 + 76 5PY -0.00001 -0.00057 0.00000 0.00006 0.00001 + 77 5PZ 0.00000 -0.00001 0.00034 -0.00015 -0.00007 + 78 6 H 1S 0.00014 -0.00020 -0.00138 0.00231 0.00372 + 79 2S 0.00005 -0.00005 -0.00160 0.00027 0.00056 + 80 3S -0.00002 -0.00002 -0.00014 0.00000 0.00000 + 81 4PX -0.00001 0.00000 0.00000 -0.00004 -0.00010 + 82 4PY 0.00000 0.00008 0.00000 -0.00001 0.00007 + 83 4PZ 0.00000 -0.00001 0.00002 -0.00011 0.00008 + 84 5PX -0.00014 -0.00002 -0.00002 0.00006 -0.00011 + 85 5PY -0.00001 -0.00057 0.00000 0.00006 0.00001 + 86 5PZ 0.00000 -0.00001 0.00034 -0.00015 -0.00007 + 16 17 18 19 20 + 16 8D-1 0.00156 + 17 8D+2 0.00000 0.00264 + 18 8D-2 0.00000 0.00000 0.00055 + 19 9D 0 0.00000 0.00000 0.00000 0.00280 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00074 + 21 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00035 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00008 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00001 0.00000 0.00000 0.00000 + 25 2S 0.00000 -0.00022 0.00000 0.00015 0.00000 + 26 3S 0.00000 0.00220 0.00000 0.00034 0.00000 + 27 4S 0.00000 0.00121 0.00000 -0.00067 0.00000 + 28 5S 0.00000 0.00001 0.00000 -0.00003 0.00000 + 29 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 30 6PY 0.00000 -0.00030 0.00000 -0.00020 0.00000 + 31 6PZ -0.00008 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00126 0.00000 0.00000 + 33 7PY 0.00000 0.00532 0.00000 0.00177 0.00000 + 34 7PZ 0.00298 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00123 0.00000 0.00000 + 36 8PY 0.00000 0.00059 0.00000 -0.00038 0.00000 + 37 8PZ 0.00417 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 40 9PZ 0.00015 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00013 0.00000 0.00015 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 43 10D-1 -0.00010 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00080 0.00000 -0.00033 0.00000 + 45 10D-2 0.00000 0.00000 -0.00017 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00006 + 48 11D-1 0.00006 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 -0.00003 0.00000 0.00039 0.00000 + 50 11D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 3 H 1S 0.00000 -0.00002 0.00022 -0.00095 0.00000 + 52 2S 0.00000 -0.00027 0.00036 -0.00225 0.00000 + 53 3S 0.00000 -0.00001 0.00001 -0.00007 0.00000 + 54 4PX 0.00000 0.00000 0.00001 -0.00002 0.00000 + 55 4PY 0.00000 0.00000 0.00001 0.00003 0.00000 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 57 5PX 0.00000 -0.00025 0.00001 -0.00021 0.00000 + 58 5PY 0.00000 0.00001 0.00002 -0.00012 0.00000 + 59 5PZ 0.00008 0.00000 0.00000 0.00000 0.00012 + 60 4 H 1S 0.00000 0.00485 0.00145 -0.00218 0.00000 + 61 2S 0.00000 0.00060 0.00029 -0.00099 0.00000 + 62 3S 0.00000 0.00000 0.00000 0.00002 0.00000 + 63 4PX 0.00000 0.00005 0.00006 -0.00001 0.00000 + 64 4PY 0.00000 -0.00005 -0.00007 0.00000 0.00000 + 65 4PZ 0.00005 0.00000 0.00000 0.00000 0.00017 + 66 5PX 0.00000 -0.00021 -0.00001 0.00022 0.00000 + 67 5PY 0.00000 0.00012 -0.00010 0.00008 0.00000 + 68 5PZ -0.00003 0.00000 0.00000 0.00000 -0.00014 + 69 5 H 1S 0.00236 0.00000 0.00049 -0.00226 -0.00294 + 70 2S 0.00050 -0.00001 0.00009 -0.00082 -0.00139 + 71 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 72 4PX 0.00006 -0.00007 0.00001 -0.00001 0.00011 + 73 4PY -0.00008 -0.00011 -0.00002 -0.00010 -0.00002 + 74 4PZ 0.00004 0.00000 0.00005 0.00029 0.00002 + 75 5PX 0.00002 0.00009 -0.00004 -0.00029 0.00027 + 76 5PY -0.00012 0.00007 -0.00003 0.00007 -0.00002 + 77 5PZ -0.00006 0.00000 0.00002 0.00053 0.00024 + 78 6 H 1S 0.00236 0.00000 0.00049 -0.00226 -0.00294 + 79 2S 0.00050 -0.00001 0.00009 -0.00082 -0.00139 + 80 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 81 4PX 0.00006 -0.00007 0.00001 -0.00001 0.00011 + 82 4PY -0.00008 -0.00011 -0.00002 -0.00010 -0.00002 + 83 4PZ 0.00004 0.00000 0.00005 0.00029 0.00002 + 84 5PX 0.00002 0.00009 -0.00004 -0.00029 0.00027 + 85 5PY -0.00012 0.00007 -0.00003 0.00007 -0.00002 + 86 5PZ -0.00006 0.00000 0.00002 0.00053 0.00024 + 21 22 23 24 25 + 21 9D-1 0.00194 + 22 9D+2 0.00000 0.00219 + 23 9D-2 0.00000 0.00000 0.00138 + 24 2 S 1S 0.00000 -0.00007 0.00000 2.16771 + 25 2S 0.00000 0.00224 0.00000 -0.16924 2.31989 + 26 3S 0.00000 -0.00254 0.00000 -0.00243 -0.03239 + 27 4S 0.00000 -0.00644 0.00000 0.00450 -0.12247 + 28 5S 0.00000 -0.00065 0.00000 0.00012 -0.00371 + 29 6PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 30 6PY 0.00000 -0.00031 0.00000 0.00000 0.00000 + 31 6PZ -0.00036 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 33 7PY 0.00000 0.00290 0.00000 0.00000 0.00000 + 34 7PZ 0.00582 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00364 0.00000 0.00000 + 36 8PY 0.00000 -0.00065 0.00000 0.00000 0.00000 + 37 8PZ 0.00699 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 39 9PY 0.00000 0.00011 0.00000 0.00000 0.00000 + 40 9PZ 0.00026 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 -0.00013 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00040 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00006 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00025 0.00000 0.00000 + 46 11D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 -0.00014 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00006 0.00000 0.00000 + 51 3 H 1S 0.00000 -0.00007 0.00236 0.00006 -0.00186 + 52 2S 0.00000 -0.00025 -0.00018 -0.00027 0.00853 + 53 3S 0.00000 -0.00003 0.00003 -0.00001 0.00043 + 54 4PX 0.00000 -0.00001 0.00005 0.00002 -0.00072 + 55 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 56 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 -0.00041 0.00002 -0.00017 0.00512 + 58 5PY 0.00000 0.00001 -0.00019 -0.00001 0.00021 + 59 5PZ 0.00008 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00000 -0.00461 -0.00293 0.00000 0.00000 + 61 2S 0.00000 -0.00176 -0.00094 -0.00004 0.00145 + 62 3S 0.00000 -0.00004 -0.00001 0.00000 -0.00010 + 63 4PX 0.00000 0.00027 0.00000 0.00000 0.00000 + 64 4PY 0.00000 -0.00012 0.00015 0.00000 0.00000 + 65 4PZ -0.00008 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00092 0.00009 -0.00001 0.00039 + 67 5PY 0.00000 0.00011 -0.00017 -0.00001 0.00043 + 68 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00340 0.00003 -0.00090 0.00000 0.00000 + 70 2S -0.00106 0.00003 -0.00029 0.00000 0.00011 + 71 3S -0.00001 0.00000 0.00000 0.00000 0.00008 + 72 4PX -0.00004 0.00008 -0.00003 0.00000 0.00000 + 73 4PY 0.00013 -0.00006 0.00002 0.00000 0.00000 + 74 4PZ 0.00003 0.00000 -0.00003 0.00000 0.00000 + 75 5PX -0.00003 0.00001 0.00013 0.00000 -0.00002 + 76 5PY -0.00008 0.00016 -0.00001 -0.00001 0.00021 + 77 5PZ 0.00019 0.00000 -0.00003 0.00000 0.00001 + 78 6 H 1S -0.00340 0.00003 -0.00090 0.00000 0.00000 + 79 2S -0.00106 0.00003 -0.00029 0.00000 0.00011 + 80 3S -0.00001 0.00000 0.00000 0.00000 0.00008 + 81 4PX -0.00004 0.00008 -0.00003 0.00000 0.00000 + 82 4PY 0.00013 -0.00006 0.00002 0.00000 0.00000 + 83 4PZ 0.00003 0.00000 -0.00003 0.00000 0.00000 + 84 5PX -0.00003 0.00001 0.00013 0.00000 -0.00002 + 85 5PY -0.00008 0.00016 -0.00001 -0.00001 0.00021 + 86 5PZ 0.00019 0.00000 -0.00003 0.00000 0.00001 + 26 27 28 29 30 + 26 3S 0.47633 + 27 4S 0.43779 0.65050 + 28 5S 0.01221 0.04727 0.01977 + 29 6PX 0.00000 0.00000 0.00000 2.06790 + 30 6PY 0.00000 0.00000 0.00000 0.00000 2.06426 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.05284 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.05122 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.01160 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.00788 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.01954 0.00204 -0.01027 -0.00540 -0.00009 + 52 2S -0.01463 -0.03842 -0.01221 -0.00163 -0.00016 + 53 3S -0.00166 -0.00313 -0.00025 -0.00005 -0.00001 + 54 4PX 0.00502 0.00269 -0.00016 -0.00074 -0.00001 + 55 4PY -0.00001 -0.00011 -0.00001 -0.00003 -0.00004 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX -0.00449 -0.00223 0.00007 0.00009 -0.00010 + 58 5PY -0.00035 -0.00038 -0.00003 0.00002 0.00012 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S -0.00032 -0.00628 -0.01105 0.00000 0.00000 + 61 2S -0.00681 -0.03152 -0.02147 0.00024 -0.00003 + 62 3S 0.00004 -0.00488 -0.00413 0.00001 -0.00008 + 63 4PX -0.00001 -0.00016 -0.00014 0.00000 0.00000 + 64 4PY 0.00002 -0.00012 -0.00013 0.00000 0.00000 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX -0.00154 -0.00510 -0.00155 0.00000 -0.00003 + 67 5PY -0.00171 -0.00299 -0.00031 0.00010 0.00014 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00015 0.00070 0.00167 0.00000 0.00000 + 70 2S 0.00013 0.00637 0.00653 0.00004 0.00005 + 71 3S 0.00021 0.00142 0.00070 0.00001 0.00000 + 72 4PX 0.00000 -0.00003 -0.00002 0.00000 0.00000 + 73 4PY 0.00001 -0.00001 -0.00002 0.00000 0.00000 + 74 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 75 5PX 0.00009 0.00029 0.00012 -0.00001 -0.00001 + 76 5PY -0.00103 0.00042 0.00073 0.00002 0.00012 + 77 5PZ 0.00008 0.00060 0.00024 0.00001 0.00001 + 78 6 H 1S -0.00015 0.00070 0.00167 0.00000 0.00000 + 79 2S 0.00013 0.00637 0.00653 0.00004 0.00005 + 80 3S 0.00021 0.00142 0.00070 0.00001 0.00000 + 81 4PX 0.00000 -0.00003 -0.00002 0.00000 0.00000 + 82 4PY 0.00001 -0.00001 -0.00002 0.00000 0.00000 + 83 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 84 5PX 0.00009 0.00029 0.00012 -0.00001 -0.00001 + 85 5PY -0.00103 0.00042 0.00073 0.00002 0.00012 + 86 5PZ 0.00008 0.00060 0.00024 0.00001 0.00001 + 31 32 33 34 35 + 31 6PZ 2.11087 + 32 7PX 0.00000 0.40182 + 33 7PY 0.00000 0.00000 0.39850 + 34 7PZ -0.08917 0.00000 0.00000 0.67018 + 35 8PX 0.00000 0.16836 0.00000 0.00000 0.19525 + 36 8PY 0.00000 0.00000 0.11719 0.00000 0.00000 + 37 8PZ -0.02288 0.00000 0.00000 0.37409 0.00000 + 38 9PX 0.00000 0.00035 0.00000 0.00000 0.00320 + 39 9PY 0.00000 0.00000 -0.00020 0.00000 0.00000 + 40 9PZ -0.00069 0.00000 0.00000 0.01566 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00000 0.11467 0.00184 0.00000 0.10994 + 52 2S 0.00000 0.03583 0.00306 0.00000 0.03847 + 53 3S 0.00000 0.00120 0.00013 0.00000 0.00202 + 54 4PX 0.00000 0.00944 0.00018 0.00000 0.00161 + 55 4PY 0.00000 0.00039 0.00111 0.00000 0.00021 + 56 4PZ -0.00010 0.00000 0.00000 0.00303 0.00000 + 57 5PX 0.00000 -0.00007 0.00167 0.00000 0.00045 + 58 5PY 0.00000 -0.00014 -0.00172 0.00000 -0.00024 + 59 5PZ -0.00038 0.00000 0.00000 0.00718 0.00000 + 60 4 H 1S 0.00000 -0.00026 -0.00065 0.00000 -0.00076 + 61 2S 0.00000 -0.00552 0.00092 0.00000 -0.01156 + 62 3S 0.00000 -0.00025 0.00171 0.00000 -0.00113 + 63 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 4PY 0.00000 -0.00001 0.00016 0.00000 -0.00011 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00024 0.00071 0.00000 0.00181 + 67 5PY 0.00000 -0.00190 -0.00251 0.00000 -0.00212 + 68 5PZ -0.00002 0.00000 0.00000 0.00047 0.00000 + 69 5 H 1S 0.00000 -0.00004 -0.00076 -0.00034 -0.00006 + 70 2S 0.00022 -0.00095 -0.00095 -0.00566 -0.00177 + 71 3S 0.00002 -0.00014 -0.00005 -0.00046 -0.00033 + 72 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 73 4PY 0.00000 0.00000 0.00012 -0.00001 0.00003 + 74 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00001 + 75 5PX 0.00001 0.00027 0.00028 -0.00019 0.00033 + 76 5PY 0.00007 -0.00049 -0.00211 -0.00140 -0.00095 + 77 5PZ -0.00001 -0.00013 -0.00008 0.00050 -0.00016 + 78 6 H 1S 0.00000 -0.00004 -0.00076 -0.00034 -0.00006 + 79 2S 0.00022 -0.00095 -0.00095 -0.00566 -0.00177 + 80 3S 0.00002 -0.00014 -0.00005 -0.00046 -0.00033 + 81 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 82 4PY 0.00000 0.00000 0.00012 -0.00001 0.00003 + 83 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00001 + 84 5PX 0.00001 0.00027 0.00028 -0.00019 0.00033 + 85 5PY 0.00007 -0.00049 -0.00211 -0.00140 -0.00095 + 86 5PZ -0.00001 -0.00013 -0.00008 0.00050 -0.00016 + 36 37 38 39 40 + 36 8PY 0.09643 + 37 8PZ 0.00000 0.53903 + 38 9PX 0.00000 0.00000 0.00127 + 39 9PY 0.00156 0.00000 0.00000 0.00159 + 40 9PZ 0.00000 0.04469 0.00000 0.00000 0.00962 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 H 1S 0.00039 0.00000 -0.00076 -0.00043 0.00000 + 52 2S 0.00226 0.00000 -0.00268 -0.00033 0.00000 + 53 3S 0.00015 0.00000 -0.00048 -0.00007 0.00000 + 54 4PX 0.00003 0.00000 0.00001 0.00000 0.00000 + 55 4PY 0.00091 0.00000 0.00000 0.00002 0.00000 + 56 4PZ 0.00000 0.00421 0.00000 0.00000 0.00026 + 57 5PX 0.00092 0.00000 0.00055 0.00000 0.00000 + 58 5PY -0.00112 0.00000 -0.00001 -0.00006 0.00000 + 59 5PZ 0.00000 0.01355 0.00000 0.00000 0.00149 + 60 4 H 1S -0.00687 0.00000 -0.00033 -0.00371 0.00000 + 61 2S 0.00086 0.00000 -0.00060 -0.00204 0.00000 + 62 3S 0.00268 0.00000 -0.00044 -0.00034 0.00000 + 63 4PX -0.00024 0.00000 0.00002 -0.00005 0.00000 + 64 4PY 0.00035 0.00000 -0.00002 -0.00001 0.00000 + 65 4PZ 0.00000 -0.00008 0.00000 0.00000 -0.00003 + 66 5PX 0.00060 0.00000 0.00017 -0.00009 0.00000 + 67 5PY -0.00173 0.00000 0.00014 0.00000 0.00000 + 68 5PZ 0.00000 0.00156 0.00000 0.00000 0.00031 + 69 5 H 1S -0.00773 -0.00524 -0.00007 -0.00070 -0.00170 + 70 2S -0.00499 -0.02076 -0.00004 -0.00045 -0.00500 + 71 3S -0.00032 -0.00173 0.00000 -0.00026 -0.00063 + 72 4PX -0.00006 -0.00001 -0.00001 -0.00001 0.00000 + 73 4PY 0.00029 -0.00013 0.00001 0.00000 -0.00001 + 74 4PZ -0.00023 0.00001 0.00000 -0.00001 0.00001 + 75 5PX 0.00014 -0.00046 -0.00010 -0.00001 -0.00005 + 76 5PY -0.00201 -0.00303 -0.00005 -0.00001 -0.00026 + 77 5PZ -0.00049 0.00306 0.00000 -0.00004 0.00100 + 78 6 H 1S -0.00773 -0.00524 -0.00007 -0.00070 -0.00170 + 79 2S -0.00499 -0.02076 -0.00004 -0.00045 -0.00500 + 80 3S -0.00032 -0.00173 0.00000 -0.00026 -0.00063 + 81 4PX -0.00006 -0.00001 -0.00001 -0.00001 0.00000 + 82 4PY 0.00029 -0.00013 0.00001 0.00000 -0.00001 + 83 4PZ -0.00023 0.00001 0.00000 -0.00001 0.00001 + 84 5PX 0.00014 -0.00046 -0.00010 -0.00001 -0.00005 + 85 5PY -0.00201 -0.00303 -0.00005 -0.00001 -0.00026 + 86 5PZ -0.00049 0.00306 0.00000 -0.00004 0.00100 + 41 42 43 44 45 + 41 10D 0 0.00353 + 42 10D+1 0.00000 0.00022 + 43 10D-1 0.00000 0.00000 0.00138 + 44 10D+2 0.00000 0.00000 0.00000 0.01522 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00192 + 46 11D 0 0.00030 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00005 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 -0.00024 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 -0.00127 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00012 + 51 3 H 1S 0.00407 0.00000 0.00000 0.01625 0.00079 + 52 2S 0.00017 0.00000 0.00000 0.00330 0.00026 + 53 3S 0.00000 0.00000 0.00000 0.00004 0.00000 + 54 4PX 0.00029 0.00000 0.00000 0.00091 0.00008 + 55 4PY 0.00002 0.00000 0.00000 -0.00005 0.00001 + 56 4PZ 0.00000 0.00012 -0.00001 0.00000 0.00000 + 57 5PX 0.00009 0.00000 0.00000 -0.00043 0.00002 + 58 5PY 0.00000 0.00000 0.00000 0.00005 -0.00023 + 59 5PZ 0.00000 0.00011 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00011 0.00000 0.00000 -0.00015 0.00064 + 61 2S 0.00042 0.00000 0.00000 -0.00064 0.00104 + 62 3S 0.00002 0.00000 0.00000 0.00003 0.00000 + 63 4PX 0.00001 0.00000 0.00000 0.00001 0.00001 + 64 4PY 0.00002 0.00000 0.00000 0.00002 0.00002 + 65 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 66 5PX 0.00007 0.00000 0.00000 -0.00024 -0.00003 + 67 5PY 0.00000 0.00000 0.00000 -0.00013 0.00009 + 68 5PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 + 69 5 H 1S -0.00002 0.00000 0.00031 0.00003 0.00009 + 70 2S -0.00009 -0.00003 0.00054 0.00044 0.00021 + 71 3S 0.00000 0.00000 0.00001 0.00001 0.00000 + 72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 4PY 0.00000 0.00000 0.00001 0.00004 0.00001 + 74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 5PX 0.00000 0.00000 0.00002 0.00011 -0.00009 + 76 5PY -0.00003 -0.00001 0.00000 -0.00004 0.00001 + 77 5PZ -0.00003 0.00000 -0.00005 0.00008 0.00003 + 78 6 H 1S -0.00002 0.00000 0.00031 0.00003 0.00009 + 79 2S -0.00009 -0.00003 0.00054 0.00044 0.00021 + 80 3S 0.00000 0.00000 0.00001 0.00001 0.00000 + 81 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 4PY 0.00000 0.00000 0.00001 0.00004 0.00001 + 83 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 5PX 0.00000 0.00000 0.00002 0.00011 -0.00009 + 85 5PY -0.00003 -0.00001 0.00000 -0.00004 0.00001 + 86 5PZ -0.00003 0.00000 -0.00005 0.00008 0.00003 + 46 47 48 49 50 + 46 11D 0 0.00030 + 47 11D+1 0.00000 0.00012 + 48 11D-1 0.00000 0.00000 0.00014 + 49 11D+2 0.00000 0.00000 0.00000 0.00141 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00014 + 51 3 H 1S 0.00072 0.00000 0.00000 0.00124 -0.00022 + 52 2S 0.00021 0.00000 0.00000 -0.00098 0.00005 + 53 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 54 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 55 4PY 0.00000 0.00000 0.00000 0.00004 0.00005 + 56 4PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 57 5PX 0.00003 0.00000 0.00000 0.00065 0.00000 + 58 5PY 0.00000 0.00000 0.00000 -0.00007 -0.00013 + 59 5PZ 0.00000 0.00004 -0.00001 0.00000 0.00000 + 60 4 H 1S -0.00005 0.00000 0.00000 0.00011 0.00030 + 61 2S 0.00031 0.00000 0.00000 -0.00013 0.00003 + 62 3S 0.00001 0.00000 0.00000 -0.00006 -0.00002 + 63 4PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 64 4PY 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 65 4PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 + 66 5PX 0.00002 0.00000 0.00000 -0.00021 0.00002 + 67 5PY 0.00002 0.00000 0.00000 -0.00001 0.00002 + 68 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 69 5 H 1S -0.00005 0.00014 -0.00087 -0.00088 0.00009 + 70 2S -0.00007 0.00010 -0.00083 -0.00048 0.00005 + 71 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 + 72 4PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 + 73 4PY 0.00000 0.00000 -0.00002 -0.00005 0.00001 + 74 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 75 5PX 0.00000 -0.00002 -0.00002 -0.00010 -0.00005 + 76 5PY 0.00000 0.00000 -0.00002 0.00005 -0.00002 + 77 5PZ -0.00003 -0.00002 0.00013 -0.00006 0.00001 + 78 6 H 1S -0.00005 0.00014 -0.00087 -0.00088 0.00009 + 79 2S -0.00007 0.00010 -0.00083 -0.00048 0.00005 + 80 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 + 81 4PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 + 82 4PY 0.00000 0.00000 -0.00002 -0.00005 0.00001 + 83 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 84 5PX 0.00000 -0.00002 -0.00002 -0.00010 -0.00005 + 85 5PY 0.00000 0.00000 -0.00002 0.00005 -0.00002 + 86 5PZ -0.00003 -0.00002 0.00013 -0.00006 0.00001 + 51 52 53 54 55 + 51 3 H 1S 0.35931 + 52 2S 0.09546 0.10350 + 53 3S 0.00711 0.01115 0.00291 + 54 4PX 0.00000 0.00000 0.00000 0.00272 + 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00025 + 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 58 5PY 0.00000 0.00000 0.00000 0.00000 -0.00006 + 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4 H 1S 0.00001 0.00130 0.00014 0.00000 0.00000 + 61 2S 0.00139 0.00803 0.00179 0.00007 0.00002 + 62 3S 0.00042 -0.00081 -0.00077 0.00001 0.00002 + 63 4PX 0.00000 0.00003 -0.00001 0.00000 0.00000 + 64 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00054 0.00188 0.00017 0.00002 0.00001 + 67 5PY 0.00039 0.00126 0.00027 0.00002 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 5 H 1S -0.00004 -0.00232 -0.00064 0.00000 0.00000 + 70 2S -0.00253 -0.00930 -0.00181 -0.00006 -0.00005 + 71 3S -0.00148 -0.00168 -0.00051 -0.00001 -0.00001 + 72 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 73 4PY 0.00000 -0.00017 -0.00002 0.00000 0.00000 + 74 4PZ 0.00000 -0.00006 -0.00001 0.00000 0.00000 + 75 5PX 0.00027 0.00087 0.00008 0.00000 0.00000 + 76 5PY -0.00099 -0.00024 0.00002 -0.00003 -0.00003 + 77 5PZ -0.00028 -0.00073 -0.00006 -0.00001 -0.00001 + 78 6 H 1S -0.00004 -0.00232 -0.00064 0.00000 0.00000 + 79 2S -0.00253 -0.00930 -0.00181 -0.00006 -0.00005 + 80 3S -0.00148 -0.00168 -0.00051 -0.00001 -0.00001 + 81 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 82 4PY 0.00000 -0.00017 -0.00002 0.00000 0.00000 + 83 4PZ 0.00000 -0.00006 -0.00001 0.00000 0.00000 + 84 5PX 0.00027 0.00087 0.00008 0.00000 0.00000 + 85 5PY -0.00099 -0.00024 0.00002 -0.00003 -0.00003 + 86 5PZ -0.00028 -0.00073 -0.00006 -0.00001 -0.00001 + 56 57 58 59 60 + 56 4PZ 0.00069 + 57 5PX 0.00000 0.00455 + 58 5PY 0.00000 0.00000 0.00084 + 59 5PZ 0.00036 0.00000 0.00000 0.00089 + 60 4 H 1S 0.00000 0.00044 0.00023 0.00000 0.38269 + 61 2S 0.00000 0.00148 0.00081 0.00000 0.16110 + 62 3S 0.00000 -0.00030 -0.00004 0.00000 0.00455 + 63 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 64 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 5PX 0.00000 0.00018 0.00016 0.00000 0.00000 + 67 5PY 0.00000 0.00028 0.00003 0.00000 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 69 5 H 1S 0.00000 -0.00041 -0.00094 -0.00025 -0.00194 + 70 2S -0.00008 -0.00078 -0.00141 -0.00082 -0.01567 + 71 3S -0.00001 -0.00001 -0.00001 -0.00008 -0.00007 + 72 4PX 0.00000 0.00000 0.00000 0.00000 0.00071 + 73 4PY 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 + 74 4PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 + 75 5PX 0.00000 -0.00018 0.00014 0.00003 -0.00387 + 76 5PY -0.00002 0.00014 0.00005 -0.00010 -0.00004 + 77 5PZ 0.00001 -0.00007 -0.00013 0.00012 -0.00163 + 78 6 H 1S 0.00000 -0.00041 -0.00094 -0.00025 -0.00194 + 79 2S -0.00008 -0.00078 -0.00141 -0.00082 -0.01567 + 80 3S -0.00001 -0.00001 -0.00001 -0.00008 -0.00007 + 81 4PX 0.00000 0.00000 0.00000 0.00000 0.00071 + 82 4PY 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 + 83 4PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 + 84 5PX 0.00000 -0.00018 0.00014 0.00003 -0.00387 + 85 5PY -0.00002 0.00014 0.00005 -0.00010 -0.00004 + 86 5PZ 0.00001 -0.00007 -0.00013 0.00012 -0.00163 + 61 62 63 64 65 + 61 2S 0.17290 + 62 3S 0.00803 0.00318 + 63 4PX 0.00000 0.00000 0.00223 + 64 4PY 0.00000 0.00000 0.00000 0.00035 + 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00038 + 66 5PX 0.00000 0.00000 0.00127 0.00000 0.00000 + 67 5PY 0.00000 0.00000 0.00000 -0.00011 0.00000 + 68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 69 5 H 1S -0.01356 -0.00080 0.00037 0.00001 0.00035 + 70 2S -0.03343 -0.00188 -0.00013 0.00002 0.00049 + 71 3S -0.00163 -0.00015 0.00001 0.00000 0.00002 + 72 4PX 0.00070 0.00002 0.00008 0.00000 0.00002 + 73 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 74 4PZ -0.00025 0.00000 0.00005 0.00000 0.00001 + 75 5PX -0.00475 0.00001 -0.00002 0.00000 0.00006 + 76 5PY -0.00011 -0.00001 0.00000 -0.00004 0.00000 + 77 5PZ -0.00245 -0.00004 0.00001 0.00000 -0.00004 + 78 6 H 1S -0.01356 -0.00080 0.00037 0.00001 0.00035 + 79 2S -0.03343 -0.00188 -0.00013 0.00002 0.00049 + 80 3S -0.00163 -0.00015 0.00001 0.00000 0.00002 + 81 4PX 0.00070 0.00002 0.00008 0.00000 0.00002 + 82 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 83 4PZ -0.00025 0.00000 0.00005 0.00000 0.00001 + 84 5PX -0.00475 0.00001 -0.00002 0.00000 0.00006 + 85 5PY -0.00011 -0.00001 0.00000 -0.00004 0.00000 + 86 5PZ -0.00245 -0.00004 0.00001 0.00000 -0.00004 + 66 67 68 69 70 + 66 5PX 0.00592 + 67 5PY 0.00000 0.00141 + 68 5PZ 0.00000 0.00000 0.00010 + 69 5 H 1S -0.00228 -0.00003 -0.00069 0.38523 + 70 2S -0.00495 0.00006 -0.00095 0.16668 0.18651 + 71 3S -0.00012 0.00001 -0.00005 0.00702 0.01400 + 72 4PX 0.00013 0.00000 -0.00002 0.00000 0.00000 + 73 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 74 4PZ -0.00002 0.00000 0.00000 0.00000 0.00000 + 75 5PX -0.00012 0.00002 -0.00007 0.00000 0.00000 + 76 5PY -0.00003 0.00008 0.00000 0.00000 0.00000 + 77 5PZ -0.00040 0.00001 0.00015 0.00000 0.00000 + 78 6 H 1S -0.00228 -0.00003 -0.00069 -0.00235 -0.01793 + 79 2S -0.00495 0.00006 -0.00095 -0.01793 -0.04337 + 80 3S -0.00012 0.00001 -0.00005 -0.00380 -0.00812 + 81 4PX 0.00013 0.00000 -0.00002 0.00000 0.00000 + 82 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 83 4PZ -0.00002 0.00000 0.00000 0.00062 0.00026 + 84 5PX -0.00012 0.00002 -0.00007 0.00000 0.00000 + 85 5PY -0.00003 0.00008 0.00000 0.00000 0.00000 + 86 5PZ -0.00040 0.00001 0.00015 -0.00565 -0.00839 + 71 72 73 74 75 + 71 3S 0.00258 + 72 4PX 0.00000 0.00077 + 73 4PY 0.00000 0.00000 0.00043 + 74 4PZ 0.00000 0.00000 0.00000 0.00173 + 75 5PX 0.00000 0.00019 0.00000 0.00000 0.00175 + 76 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 77 5PZ 0.00000 0.00000 0.00000 0.00094 0.00000 + 78 6 H 1S -0.00380 0.00000 0.00000 0.00062 0.00000 + 79 2S -0.00812 0.00000 0.00000 0.00026 0.00000 + 80 3S -0.00158 0.00000 0.00000 -0.00002 0.00000 + 81 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 82 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 4PZ -0.00002 0.00000 0.00000 0.00014 0.00000 + 84 5PX 0.00000 -0.00005 0.00000 0.00000 0.00025 + 85 5PY 0.00000 0.00000 -0.00003 0.00000 0.00000 + 86 5PZ -0.00055 0.00000 0.00000 0.00006 0.00000 + 76 77 78 79 80 + 76 5PY 0.00111 + 77 5PZ 0.00000 0.00488 + 78 6 H 1S 0.00000 -0.00565 0.38523 + 79 2S 0.00000 -0.00839 0.16668 0.18651 + 80 3S 0.00000 -0.00055 0.00702 0.01400 0.00258 + 81 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 83 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 84 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5PY 0.00018 0.00000 0.00000 0.00000 0.00000 + 86 5PZ 0.00000 -0.00071 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 4PX 0.00077 + 82 4PY 0.00000 0.00043 + 83 4PZ 0.00000 0.00000 0.00173 + 84 5PX 0.00019 0.00000 0.00000 0.00175 + 85 5PY 0.00000 -0.00002 0.00000 0.00000 0.00111 + 86 5PZ 0.00000 0.00000 0.00094 0.00000 0.00000 + 86 + 86 5PZ 0.00488 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99917 0.99958 0.99958 0.00000 + 2 2S 0.65224 0.32612 0.32612 0.00000 + 3 3S 0.37565 0.18782 0.18782 0.00000 + 4 4S 0.04311 0.02156 0.02156 0.00000 + 5 5PX 0.70511 0.35255 0.35255 0.00000 + 6 5PY 0.57661 0.28830 0.28830 0.00000 + 7 5PZ 0.70756 0.35378 0.35378 0.00000 + 8 6PX 0.25736 0.12868 0.12868 0.00000 + 9 6PY 0.39993 0.19996 0.19996 0.00000 + 10 6PZ 0.24300 0.12150 0.12150 0.00000 + 11 7PX 0.00581 0.00290 0.00290 0.00000 + 12 7PY 0.00326 0.00163 0.00163 0.00000 + 13 7PZ -0.01044 -0.00522 -0.00522 0.00000 + 14 8D 0 0.01252 0.00626 0.00626 0.00000 + 15 8D+1 0.00871 0.00435 0.00435 0.00000 + 16 8D-1 0.01427 0.00713 0.00713 0.00000 + 17 8D+2 0.01745 0.00872 0.00872 0.00000 + 18 8D-2 0.00616 0.00308 0.00308 0.00000 + 19 9D 0 -0.00758 -0.00379 -0.00379 0.00000 + 20 9D+1 -0.00701 -0.00351 -0.00351 0.00000 + 21 9D-1 0.00641 0.00320 0.00320 0.00000 + 22 9D+2 -0.00848 -0.00424 -0.00424 0.00000 + 23 9D-2 0.00445 0.00222 0.00222 0.00000 + 24 2 S 1S 2.00013 1.00006 1.00006 0.00000 + 25 2S 2.00959 1.00479 1.00479 0.00000 + 26 3S 0.90564 0.45282 0.45282 0.00000 + 27 4S 0.87752 0.43876 0.43876 0.00000 + 28 5S -0.00400 -0.00200 -0.00200 0.00000 + 29 6PX 1.99564 0.99782 0.99782 0.00000 + 30 6PY 1.99544 0.99772 0.99772 0.00000 + 31 6PZ 1.99760 0.99880 0.99880 0.00000 + 32 7PX 0.67844 0.33922 0.33922 0.00000 + 33 7PY 0.66111 0.33056 0.33056 0.00000 + 34 7PZ 0.97887 0.48944 0.48944 0.00000 + 35 8PX 0.50743 0.25371 0.25371 0.00000 + 36 8PY 0.27681 0.13840 0.13840 0.00000 + 37 8PZ 0.90637 0.45318 0.45318 0.00000 + 38 9PX 0.00002 0.00001 0.00001 0.00000 + 39 9PY -0.01415 -0.00708 -0.00708 0.00000 + 40 9PZ 0.05643 0.02822 0.02822 0.00000 + 41 10D 0 0.01392 0.00696 0.00696 0.00000 + 42 10D+1 0.00046 0.00023 0.00023 0.00000 + 43 10D-1 0.00674 0.00337 0.00337 0.00000 + 44 10D+2 0.05507 0.02753 0.02753 0.00000 + 45 10D-2 0.00935 0.00467 0.00467 0.00000 + 46 11D 0 0.00172 0.00086 0.00086 0.00000 + 47 11D+1 0.00062 0.00031 0.00031 0.00000 + 48 11D-1 -0.00666 -0.00333 -0.00333 0.00000 + 49 11D+2 -0.01075 -0.00538 -0.00538 0.00000 + 50 11D-2 0.00197 0.00099 0.00099 0.00000 + 51 3 H 1S 0.70534 0.35267 0.35267 0.00000 + 52 2S 0.15300 0.07650 0.07650 0.00000 + 53 3S 0.00360 0.00180 0.00180 0.00000 + 54 4PX 0.02125 0.01062 0.01062 0.00000 + 55 4PY 0.00342 0.00171 0.00171 0.00000 + 56 4PZ 0.00849 0.00425 0.00425 0.00000 + 57 5PX -0.01079 -0.00540 -0.00540 0.00000 + 58 5PY -0.01453 -0.00726 -0.00726 0.00000 + 59 5PZ 0.02086 0.01043 0.01043 0.00000 + 60 4 H 1S 0.75440 0.37720 0.37720 0.00000 + 61 2S 0.29888 0.14944 0.14944 0.00000 + 62 3S 0.01415 0.00707 0.00707 0.00000 + 63 4PX 0.02033 0.01017 0.01017 0.00000 + 64 4PY 0.00509 0.00255 0.00255 0.00000 + 65 4PZ 0.00562 0.00281 0.00281 0.00000 + 66 5PX -0.00048 -0.00024 -0.00024 0.00000 + 67 5PY -0.02289 -0.01145 -0.01145 0.00000 + 68 5PZ -0.00276 -0.00138 -0.00138 0.00000 + 69 5 H 1S 0.75781 0.37891 0.37891 0.00000 + 70 2S 0.30659 0.15330 0.15330 0.00000 + 71 3S 0.00546 0.00273 0.00273 0.00000 + 72 4PX 0.00867 0.00433 0.00433 0.00000 + 73 4PY 0.00566 0.00283 0.00283 0.00000 + 74 4PZ 0.01630 0.00815 0.00815 0.00000 + 75 5PX -0.00736 -0.00368 -0.00368 0.00000 + 76 5PY -0.02036 -0.01018 -0.01018 0.00000 + 77 5PZ -0.00755 -0.00378 -0.00378 0.00000 + 78 6 H 1S 0.75781 0.37891 0.37891 0.00000 + 79 2S 0.30659 0.15330 0.15330 0.00000 + 80 3S 0.00546 0.00273 0.00273 0.00000 + 81 4PX 0.00867 0.00433 0.00433 0.00000 + 82 4PY 0.00566 0.00283 0.00283 0.00000 + 83 4PZ 0.01630 0.00815 0.00815 0.00000 + 84 5PX -0.00736 -0.00368 -0.00368 0.00000 + 85 5PY -0.02036 -0.01018 -0.01018 0.00000 + 86 5PZ -0.00755 -0.00378 -0.00378 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.589052 0.272337 -0.099250 0.438822 0.402138 0.402138 + 2 S 0.272337 15.533759 0.320371 -0.126822 -0.049159 -0.049159 + 3 H -0.099250 0.320371 0.703618 0.019484 -0.026789 -0.026789 + 4 H 0.438822 -0.126822 0.019484 0.918720 -0.088930 -0.088930 + 5 H 0.402138 -0.049159 -0.026789 -0.088930 0.962602 -0.134638 + 6 H 0.402138 -0.049159 -0.026789 -0.088930 -0.134638 0.962602 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.005237 0.000000 + 2 S 0.098673 0.000000 + 3 H 0.109355 0.000000 + 4 H -0.072343 0.000000 + 5 H -0.065224 0.000000 + 6 H -0.065224 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.208028 0.000000 + 2 S 0.208028 0.000000 + Electronic spatial extent (au): = 146.0888 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.7912 Y= 1.5292 Z= 0.0000 Tot= 1.7217 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.3695 YY= -20.5791 ZZ= -22.9815 + XY= -1.3328 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6072 YY= 0.3976 ZZ= -2.0048 + XY= -1.3328 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9338 YYY= 0.2630 ZZZ= 0.0000 XYY= 1.4505 + XXY= 0.0036 XXZ= 0.0000 XZZ= 0.9710 YZZ= 3.0451 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.9808 YYYY= -137.1138 ZZZZ= -37.7695 XXXY= -0.9080 + XXXZ= 0.0000 YYYX= 0.4974 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.9341 XXZZ= -12.9758 YYZZ= -29.5749 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6584 + N-N= 5.604592445669D+01 E-N=-1.152059838872D+03 KE= 4.375977579290D+02 + Symmetry A' KE= 3.970558274828D+02 + Symmetry A" KE= 4.054193044619D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.956830 121.179076 + 2 O -11.267986 16.030087 + 3 O -8.958340 18.694355 + 4 O -6.640458 17.576367 + 5 O -6.639082 17.587110 + 6 O -6.636911 17.604841 + 7 O -1.036501 1.655207 + 8 O -0.868437 1.734090 + 9 O -0.606748 1.068622 + 10 O -0.591137 0.971356 + 11 O -0.526757 1.334396 + 12 O -0.458712 1.668604 + 13 O -0.357252 1.694769 + 14 V 0.034980 0.107938 + 15 V 0.049723 0.106011 + 16 V 0.058423 0.084191 + 17 V 0.062761 0.113336 + 18 V 0.102844 0.209633 + 19 V 0.119186 0.202634 + 20 V 0.138210 0.184840 + 21 V 0.143557 0.227059 + 22 V 0.160998 0.232640 + 23 V 0.162575 0.420892 + 24 V 0.169970 0.336997 + 25 V 0.214603 0.802929 + 26 V 0.247889 1.022830 + 27 V 0.263313 0.521483 + 28 V 0.265950 0.618438 + 29 V 0.283815 0.761306 + 30 V 0.331410 0.570522 + 31 V 0.344242 0.584366 + 32 V 0.373787 0.508646 + 33 V 0.384116 0.672443 + 34 V 0.419130 0.673060 + 35 V 0.439877 0.725603 + 36 V 0.446993 0.655748 + 37 V 0.485495 0.747583 + 38 V 0.493537 0.568315 + 39 V 0.519126 0.698126 + 40 V 0.551213 1.026087 + 41 V 0.553683 0.766365 + 42 V 0.572158 0.749622 + 43 V 0.589310 1.003754 + 44 V 0.607309 0.953306 + 45 V 0.618538 1.267654 + 46 V 0.636250 0.919394 + 47 V 0.642482 0.928886 + 48 V 0.663817 0.867769 + 49 V 0.667073 0.843616 + 50 V 0.692386 1.046761 + 51 V 0.761164 1.125392 + 52 V 0.774487 1.154560 + 53 V 0.930341 2.402021 + 54 V 0.958891 2.749704 + 55 V 0.978020 2.399192 + 56 V 1.028613 2.032597 + 57 V 1.080562 2.298385 + 58 V 1.103756 2.245481 + 59 V 1.162116 2.235432 + 60 V 1.166551 1.936511 + 61 V 1.213746 1.897655 + 62 V 1.231636 2.196206 + 63 V 1.260565 2.035911 + 64 V 1.326663 2.350652 + 65 V 1.398385 2.752315 + 66 V 1.418457 2.157629 + 67 V 1.424279 2.264237 + 68 V 1.665838 3.263783 + 69 V 1.778683 2.278227 + 70 V 1.797941 2.332298 + 71 V 1.870039 2.245230 + 72 V 1.895214 2.346358 + 73 V 1.912265 2.380280 + 74 V 2.054210 2.495571 + 75 V 2.064167 2.791966 + 76 V 2.104659 2.645636 + 77 V 2.203508 3.049234 + 78 V 2.211831 3.036747 + 79 V 2.221543 3.185452 + 80 V 2.391000 3.553498 + 81 V 2.436763 3.130972 + 82 V 2.507678 2.972749 + 83 V 2.542560 3.068168 + 84 V 2.827350 4.162030 + 85 V 2.916824 4.435308 + 86 V 2.941748 4.417159 + Total kinetic energy from orbitals= 4.375977579290D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:57:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H4S1\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,1\C\S,1,1.82939003\H,2,1.34584251,1,97.1035912\H,1,1.091399 + 03,2,106.02325623,3,180.,0\X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821 + ,5,55.21415843,2,90.,0\H,1,1.09069821,5,55.21415843,2,-90.,0\\Version= + ES64L-G09RevD.01\State=1-A'\HF=-437.7302656\MP2=-438.0438083\MP3=-438. + 0746849\PUHF=-437.7302656\PMP2-0=-438.0438083\MP4SDQ=-438.0778345\CCSD + =-438.0779327\CCSD(T)=-438.0888362\RMSD=8.073e-09\PG=CS [SG(C1H2S1),X( + H2)]\\@ + + + At the touch of love, everyone becomves a poet. + -- Plato + Job cpu time: 0 days 0 hours 3 minutes 35.9 seconds. + File lengths (MBytes): RWF= 270 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:57:12 2019. diff --git a/G09/Small_core/Molecules/avdz/H3CSH.xyz b/G09/Small_core/Molecules/avdz/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Small_core/Molecules/avdz/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avdz/HCN.inp b/G09/Small_core/Molecules/avdz/HCN.inp new file mode 100644 index 0000000..6cc2185 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HCN.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Small_core/Molecules/avdz/HCN.out b/G09/Small_core/Molecules/avdz/HCN.out new file mode 100644 index 0000000..e0f83c9 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HCN.out @@ -0,0 +1,2533 @@ + Entering Gaussian System, Link 0=g09 + Input=HCN.inp + Output=HCN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7340.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7341. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:57:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + N 1 AB + X 1 1. 2 90. + H 1 AH 3 90. 2 180. 0 + Variables: + AB 1.15174 + AH 1.06659 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 14 1 + AtmWgt= 12.0000000 14.0030740 1.0078250 + NucSpn= 0 2 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.4037610 2.7928460 + AtZNuc= 6.0000000 7.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.151742 + 3 1 0 0.000000 0.000000 -1.066588 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 N 1.151742 0.000000 + 3 H 1.066588 2.218330 0.000000 + Stoichiometry CHN + Framework group C*V[C*(HCN)] + Deg. of freedom 2 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.499686 + 2 7 0 0.000000 0.000000 0.652056 + 3 1 0 0.000000 0.000000 -1.566274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070 + Leave Link 202 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 57 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.944269888159 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -0.944269888159 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -0.944269888159 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -0.944269888159 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -0.944269888159 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -0.944269888159 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -0.944269888159 + 0.1510000000D+00 0.1000000000D+01 + Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.232206897508 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.232206897508 + 0.6124000000D-01 0.1000000000D+01 + Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.232206897508 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.232206897508 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.232206897508 + 0.5611000000D-01 0.1000000000D+01 + Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.232206897508 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.232206897508 + 0.2300000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.959828953603 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.959828953603 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.959828953603 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.959828953603 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -2.959828953603 + 0.1410000000D+00 0.1000000000D+01 + There are 31 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 27 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 55 basis functions, 97 primitive gaussians, 59 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.9439169600 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 55 RedAO= T EigKep= 1.29D-03 NBF= 27 4 12 12 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 27 4 12 12 + Leave Link 302 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.9254355439532 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) + (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 15:57:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2068349. + IVT= 29866 IEndB= 29866 NGot= 33554432 MDV= 32881814 + LenX= 32881814 LenY= 32877892 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.8308589224720 + DIIS: error= 2.96D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.8308589224720 IErMin= 1 ErrMin= 2.96D-02 + ErrMax= 2.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-02 BMatP= 7.77D-02 + IDIUse=3 WtCom= 7.04D-01 WtEn= 2.96D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.482 Goal= None Shift= 0.000 + GapD= 0.482 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.47D-03 MaxDP=1.01D-01 OVMax= 1.06D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.8747054455138 Delta-E= -0.043846523042 Rises=F Damp=F + DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.8747054455138 IErMin= 2 ErrMin= 1.64D-02 + ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 7.77D-02 + IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 + Coeff-Com: 0.246D+00 0.754D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.206D+00 0.794D+00 + Gap= 0.536 Goal= None Shift= 0.000 + RMSDP=2.25D-03 MaxDP=3.25D-02 DE=-4.38D-02 OVMax= 5.21D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.8846235760372 Delta-E= -0.009918130523 Rises=F Damp=F + DIIS: error= 8.61D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.8846235760372 IErMin= 3 ErrMin= 8.61D-03 + ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-03 BMatP= 1.50D-02 + IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02 + Coeff-Com: -0.342D-02 0.310D+00 0.693D+00 + Coeff-En: 0.000D+00 0.790D-01 0.921D+00 + Coeff: -0.312D-02 0.290D+00 0.713D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=7.91D-04 MaxDP=1.31D-02 DE=-9.92D-03 OVMax= 2.16D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.8875068307205 Delta-E= -0.002883254683 Rises=F Damp=F + DIIS: error= 1.00D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.8875068307205 IErMin= 4 ErrMin= 1.00D-03 + ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.43D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 + Coeff-Com: -0.128D-01 0.799D-02 0.165D+00 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.126D-01 0.791D-02 0.163D+00 0.841D+00 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=2.40D-04 MaxDP=2.38D-03 DE=-2.88D-03 OVMax= 3.00D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.8876072991349 Delta-E= -0.000100468414 Rises=F Damp=F + DIIS: error= 1.95D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.8876072991349 IErMin= 5 ErrMin= 1.95D-04 + ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.02D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 + Coeff-Com: 0.364D-02-0.154D-01-0.743D-01-0.239D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.363D-02-0.154D-01-0.741D-01-0.239D+00 0.132D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=7.42D-05 MaxDP=1.25D-03 DE=-1.00D-04 OVMax= 1.34D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -92.8876113914234 Delta-E= -0.000004092288 Rises=F Damp=F + DIIS: error= 2.83D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.8876113914234 IErMin= 6 ErrMin= 2.83D-05 + ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 1.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D-03 0.244D-02 0.133D-01 0.343D-01-0.274D+00 0.122D+01 + Coeff: -0.542D-03 0.244D-02 0.133D-01 0.343D-01-0.274D+00 0.122D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=8.02D-06 MaxDP=1.13D-04 DE=-4.09D-06 OVMax= 1.71D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -92.8876114559917 Delta-E= -0.000000064568 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.8876114559917 IErMin= 7 ErrMin= 5.35D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 3.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D-04-0.234D-03-0.132D-02-0.444D-02 0.396D-01-0.335D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.574D-04-0.234D-03-0.132D-02-0.444D-02 0.396D-01-0.335D+00 + Coeff: 0.130D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=1.88D-05 DE=-6.46D-08 OVMax= 2.47D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -92.8876114582864 Delta-E= -0.000000002295 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.8876114582864 IErMin= 8 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-11 BMatP= 1.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.414D-05-0.990D-05 0.101D-03 0.174D-03-0.440D-02 0.830D-01 + Coeff-Com: -0.486D+00 0.141D+01 + Coeff: -0.414D-05-0.990D-05 0.101D-03 0.174D-03-0.440D-02 0.830D-01 + Coeff: -0.486D+00 0.141D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=2.82D-07 MaxDP=4.09D-06 DE=-2.29D-09 OVMax= 4.98D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -92.8876114583756 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 1.49D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.8876114583756 IErMin= 9 ErrMin= 1.49D-07 + ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 5.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-07 0.812D-05 0.591D-05 0.402D-04 0.426D-03-0.176D-01 + Coeff-Com: 0.116D+00-0.410D+00 0.131D+01 + Coeff: 0.312D-07 0.812D-05 0.591D-05 0.402D-04 0.426D-03-0.176D-01 + Coeff: 0.116D+00-0.410D+00 0.131D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=3.63D-08 MaxDP=4.49D-07 DE=-8.92D-11 OVMax= 7.29D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -92.8876114583764 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.02D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.8876114583764 IErMin=10 ErrMin= 1.02D-08 + ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-15 BMatP= 4.66D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-06-0.203D-05-0.529D-05-0.191D-04 0.205D-04 0.270D-02 + Coeff-Com: -0.197D-01 0.775D-01-0.326D+00 0.127D+01 + Coeff: 0.145D-06-0.203D-05-0.529D-05-0.191D-04 0.205D-04 0.270D-02 + Coeff: -0.197D-01 0.775D-01-0.326D+00 0.127D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=5.47D-09 MaxDP=1.31D-07 DE=-8.10D-13 OVMax= 6.69D-08 + + SCF Done: E(ROHF) = -92.8876114584 A.U. after 10 cycles + NFock= 10 Conv=0.55D-08 -V/T= 2.0024 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.266137766441D+01 PE=-2.652331351861D+02 EE= 5.574022910327D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:57:13 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 55 + NBasis= 55 NAE= 7 NBE= 7 NFC= 0 NFV= 0 + NROrb= 55 NOA= 7 NOB= 7 NVA= 48 NVB= 48 + + **** Warning!!: The largest alpha MO coefficient is 0.13383382D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13383382D+02 + + Singles contribution to E2= -0.5705207110D-16 + Leave Link 801 at Fri Apr 5 15:57:14 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33321959 + LASXX= 142021 LTotXX= 142021 LenRXX= 142021 + LTotAB= 155876 MaxLAS= 681450 LenRXY= 681450 + NonZer= 713790 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2396335 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33321959 + LASXX= 142021 LTotXX= 142021 LenRXX= 681450 + LTotAB= 117034 MaxLAS= 681450 LenRXY= 117034 + NonZer= 713790 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2371348 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1484538818D-01 E2= -0.3832223218D-01 + alpha-beta T2 = 0.8465141328D-01 E2= -0.2226172022D+00 + beta-beta T2 = 0.1484538818D-01 E2= -0.3832223218D-01 + ANorm= 0.1055624076D+01 + E2 = -0.2992616665D+00 EUMP2 = -0.93186873124911D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.92887611458D+02 E(PMP2)= -0.93186873125D+02 + Leave Link 804 at Fri Apr 5 15:57:15 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2012955. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.91223207D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.3693164D-02 conv= 1.00D-05. + RLE energy= -0.2923348566 + E3= -0.20313815D-02 EROMP3= -0.93188904506D+02 + E4(SDQ)= -0.61864775D-02 ROMP4(SDQ)= -0.93195090984D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29217073 E(Corr)= -93.179782186 + NORM(A)= 0.10525032D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7658453D-01 conv= 1.00D-05. + RLE energy= -0.2927424050 + DE(Corr)= -0.29407819 E(CORR)= -93.181689651 Delta=-1.91D-03 + NORM(A)= 0.10524391D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0400544D-01 conv= 1.00D-05. + RLE energy= -0.3021113640 + DE(Corr)= -0.29643974 E(CORR)= -93.184051193 Delta=-2.36D-03 + NORM(A)= 0.10576213D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2236060D-01 conv= 1.00D-05. + RLE energy= -0.3079210257 + DE(Corr)= -0.30271241 E(CORR)= -93.190323867 Delta=-6.27D-03 + NORM(A)= 0.10635854D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9508417D-02 conv= 1.00D-05. + RLE energy= -0.3069001496 + DE(Corr)= -0.30797934 E(CORR)= -93.195590799 Delta=-5.27D-03 + NORM(A)= 0.10626378D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.9221661D-03 conv= 1.00D-05. + RLE energy= -0.3071829416 + DE(Corr)= -0.30686319 E(CORR)= -93.194474649 Delta= 1.12D-03 + NORM(A)= 0.10630171D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2184560D-03 conv= 1.00D-05. + RLE energy= -0.3071780322 + DE(Corr)= -0.30718401 E(CORR)= -93.194795472 Delta=-3.21D-04 + NORM(A)= 0.10630186D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4670875D-04 conv= 1.00D-05. + RLE energy= -0.3071845662 + DE(Corr)= -0.30718619 E(CORR)= -93.194797651 Delta=-2.18D-06 + NORM(A)= 0.10630192D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1312620D-04 conv= 1.00D-05. + RLE energy= -0.3071841849 + DE(Corr)= -0.30718349 E(CORR)= -93.194794944 Delta= 2.71D-06 + NORM(A)= 0.10630191D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1404523D-05 conv= 1.00D-05. + RLE energy= -0.3071838587 + DE(Corr)= -0.30718404 E(CORR)= -93.194795502 Delta=-5.58D-07 + NORM(A)= 0.10630189D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2796809D-05 conv= 1.00D-05. + RLE energy= -0.3071841007 + DE(Corr)= -0.30718404 E(CORR)= -93.194795495 Delta= 6.51D-09 + NORM(A)= 0.10630190D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0822549D-06 conv= 1.00D-05. + RLE energy= -0.3071840566 + DE(Corr)= -0.30718405 E(CORR)= -93.194795512 Delta=-1.72D-08 + NORM(A)= 0.10630189D+01 + CI/CC converged in 12 iterations to DelEn=-1.72D-08 Conv= 1.00D-07 ErrA1= 3.08D-06 Conv= 1.00D-05 + Largest amplitude= 4.42D-02 + Time for triples= 27.33 seconds. + T4(CCSD)= -0.14055245D-01 + T5(CCSD)= 0.65149179D-03 + CCSD(T)= -0.93208199266D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:59:01 2019, MaxMem= 33554432 cpu: 34.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -15.61089 -11.30311 -1.24241 -0.81256 -0.58204 + Alpha occ. eigenvalues -- -0.49732 -0.49732 + Alpha virt. eigenvalues -- 0.02889 0.08247 0.08426 0.08426 0.15716 + Alpha virt. eigenvalues -- 0.16076 0.16076 0.18186 0.24580 0.24580 + Alpha virt. eigenvalues -- 0.27049 0.33917 0.41436 0.41436 0.43166 + Alpha virt. eigenvalues -- 0.43166 0.49799 0.57366 0.65350 0.65350 + Alpha virt. eigenvalues -- 0.76387 0.82076 0.82076 0.82172 0.82172 + Alpha virt. eigenvalues -- 0.87170 1.00042 1.00042 1.09538 1.30377 + Alpha virt. eigenvalues -- 1.51936 1.58999 1.58999 1.63563 1.63563 + Alpha virt. eigenvalues -- 1.68625 1.68625 1.90259 2.22571 2.22571 + Alpha virt. eigenvalues -- 2.34366 2.58240 2.58240 2.62348 2.96553 + Alpha virt. eigenvalues -- 2.96553 3.42044 3.73980 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.61089 -11.30311 -1.24241 -0.81256 -0.58204 + 1 1 C 1S 0.00026 0.99743 -0.14459 -0.12403 0.05697 + 2 2S 0.00021 0.02064 0.28089 0.25351 -0.13689 + 3 3S 0.00511 -0.01355 0.26470 0.09195 -0.19473 + 4 4S 0.00247 -0.00497 0.09286 -0.08151 -0.14116 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00026 -0.00054 0.21626 -0.33146 -0.26818 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.01209 0.00582 -0.06747 -0.04016 -0.05775 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00078 0.00191 -0.00458 0.00307 -0.01254 + 14 8D 0 -0.00151 0.00263 0.02703 0.00766 0.00015 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00228 -0.00267 -0.01697 -0.01035 -0.00657 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.99757 -0.00104 -0.17858 0.06860 -0.10389 + 25 2S 0.01821 -0.00026 0.36361 -0.15833 0.22929 + 26 3S -0.01839 -0.00052 0.32036 -0.13125 0.46010 + 27 4S -0.00491 -0.00078 -0.07851 0.04498 0.21481 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00291 -0.00013 -0.19030 -0.01446 0.50540 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00587 0.00239 -0.02039 -0.05206 0.21603 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00099 -0.00019 0.03129 -0.01137 -0.01639 + 37 8D 0 0.00100 0.00038 0.02679 -0.00138 -0.02755 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00103 -0.00127 -0.01914 0.01951 0.01385 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00098 -0.00121 0.03976 0.40629 0.11550 + 48 2S 0.00828 0.01431 -0.13943 0.20028 0.10928 + 49 3S 0.00001 0.00221 -0.01845 0.02467 0.02173 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00041 -0.00159 0.01061 0.03958 0.00320 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00319 0.00363 -0.05406 0.04618 0.02189 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.49732 -0.49732 0.02889 0.08247 0.08426 + 1 1 C 1S 0.00000 0.00000 -0.02614 0.01196 0.00000 + 2 2S 0.00000 0.00000 0.02463 -0.03548 0.00000 + 3 3S 0.00000 0.00000 0.73962 -0.63299 0.00000 + 4 4S 0.00000 0.00000 3.71409 -4.58688 0.00000 + 5 5PX 0.40053 0.00000 0.00000 0.00000 0.05111 + 6 5PY 0.00000 0.40053 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.05622 0.01336 0.00000 + 8 6PX 0.20573 0.00000 0.00000 0.00000 -0.01856 + 9 6PY 0.00000 0.20573 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.31147 -1.22077 0.00000 + 11 7PX 0.01221 0.00000 0.00000 0.00000 1.62850 + 12 7PY 0.00000 0.01221 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.72080 -2.54483 0.00000 + 14 8D 0 0.00000 0.00000 0.00324 -0.01220 0.00000 + 15 8D+1 0.04019 0.00000 0.00000 0.00000 -0.03258 + 16 8D-1 0.00000 0.04019 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.12288 -0.16393 0.00000 + 20 9D+1 -0.02770 0.00000 0.00000 0.00000 -0.07020 + 21 9D-1 0.00000 -0.02770 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 -0.00262 -0.03722 0.00000 + 25 2S 0.00000 0.00000 0.01064 0.04601 0.00000 + 26 3S 0.00000 0.00000 -0.05636 0.93286 0.00000 + 27 4S 0.00000 0.00000 -0.80307 5.72033 0.00000 + 28 5PX 0.43014 0.00000 0.00000 0.00000 -0.17999 + 29 5PY 0.00000 0.43014 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.02376 0.01654 0.00000 + 31 6PX 0.29795 0.00000 0.00000 0.00000 -0.06610 + 32 6PY 0.00000 0.29795 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.03459 -0.46465 0.00000 + 34 7PX 0.03237 0.00000 0.00000 0.00000 -0.86697 + 35 7PY 0.00000 0.03237 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.48786 -0.88768 0.00000 + 37 8D 0 0.00000 0.00000 0.00193 0.01156 0.00000 + 38 8D+1 -0.03680 0.00000 0.00000 0.00000 -0.00171 + 39 8D-1 0.00000 -0.03680 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.01391 0.05268 0.00000 + 43 9D+1 -0.02602 0.00000 0.00000 0.00000 -0.00895 + 44 9D-1 0.00000 -0.02602 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.01489 0.06663 0.00000 + 48 2S 0.00000 0.00000 -1.10893 -0.98659 0.00000 + 49 3S 0.00000 0.00000 -3.24206 -0.43661 0.00000 + 50 4PX 0.01733 0.00000 0.00000 0.00000 0.01562 + 51 4PY 0.00000 0.01733 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00622 0.00382 0.00000 + 53 5PX -0.01922 0.00000 0.00000 0.00000 -0.04997 + 54 5PY 0.00000 -0.01922 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 -0.25515 -0.38469 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.08426 0.15716 0.16076 0.16076 0.18186 + 1 1 C 1S 0.00000 0.02688 0.00000 0.00000 0.02548 + 2 2S 0.00000 -0.20505 0.00000 0.00000 0.02230 + 3 3S 0.00000 1.85129 0.00000 0.00000 0.87280 + 4 4S 0.00000 9.78091 0.00000 0.00000 3.86007 + 5 5PX 0.00000 0.00000 -0.31253 0.00000 0.00000 + 6 5PY 0.05111 0.00000 0.00000 -0.31253 0.00000 + 7 5PZ 0.00000 0.11676 0.00000 0.00000 0.12955 + 8 6PX 0.00000 0.00000 -0.67805 0.00000 0.00000 + 9 6PY -0.01856 0.00000 0.00000 -0.67805 0.00000 + 10 6PZ 0.00000 -0.67568 0.00000 0.00000 0.71133 + 11 7PX 0.00000 0.00000 -0.03066 0.00000 0.00000 + 12 7PY 1.62850 0.00000 0.00000 -0.03066 0.00000 + 13 7PZ 0.00000 -2.18081 0.00000 0.00000 -0.51637 + 14 8D 0 0.00000 -0.00919 0.00000 0.00000 0.05529 + 15 8D+1 0.00000 0.00000 0.02200 0.00000 0.00000 + 16 8D-1 -0.03258 0.00000 0.00000 0.02200 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.47985 0.00000 0.00000 -0.21944 + 20 9D+1 0.00000 0.00000 -0.41126 0.00000 0.00000 + 21 9D-1 -0.07020 0.00000 0.00000 -0.41126 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00614 0.00000 0.00000 -0.00298 + 25 2S 0.00000 0.00437 0.00000 0.00000 0.04109 + 26 3S 0.00000 -0.40286 0.00000 0.00000 -0.20334 + 27 4S 0.00000 -2.89211 0.00000 0.00000 -3.40863 + 28 5PX 0.00000 0.00000 0.16080 0.00000 0.00000 + 29 5PY -0.17999 0.00000 0.00000 0.16080 0.00000 + 30 5PZ 0.00000 -0.01160 0.00000 0.00000 -0.11772 + 31 6PX 0.00000 0.00000 0.48134 0.00000 0.00000 + 32 6PY -0.06610 0.00000 0.00000 0.48134 0.00000 + 33 6PZ 0.00000 0.09298 0.00000 0.00000 0.23458 + 34 7PX 0.00000 0.00000 1.11786 0.00000 0.00000 + 35 7PY -0.86697 0.00000 0.00000 1.11786 0.00000 + 36 7PZ 0.00000 1.33596 0.00000 0.00000 2.62406 + 37 8D 0 0.00000 -0.00048 0.00000 0.00000 0.02368 + 38 8D+1 0.00000 0.00000 0.03030 0.00000 0.00000 + 39 8D-1 -0.00171 0.00000 0.00000 0.03030 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.03700 0.00000 0.00000 -0.19374 + 43 9D+1 0.00000 0.00000 -0.16138 0.00000 0.00000 + 44 9D-1 -0.00895 0.00000 0.00000 -0.16138 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.09823 0.00000 0.00000 0.11695 + 48 2S 0.00000 -3.75929 0.00000 0.00000 0.98752 + 49 3S 0.00000 -4.86030 0.00000 0.00000 -1.28615 + 50 4PX 0.00000 0.00000 -0.01841 0.00000 0.00000 + 51 4PY 0.01562 0.00000 0.00000 -0.01841 0.00000 + 52 4PZ 0.00000 -0.03035 0.00000 0.00000 -0.02653 + 53 5PX 0.00000 0.00000 -0.53387 0.00000 0.00000 + 54 5PY -0.04997 0.00000 0.00000 -0.53387 0.00000 + 55 5PZ 0.00000 -0.86751 0.00000 0.00000 -0.14570 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.24580 0.24580 0.27049 0.33917 0.41436 + 1 1 C 1S 0.00000 0.00000 -0.05388 0.05212 0.00000 + 2 2S 0.00000 0.00000 0.11849 -0.08929 0.00000 + 3 3S 0.00000 0.00000 -0.64185 -1.65160 0.00000 + 4 4S 0.00000 0.00000 -1.90726 -9.79590 0.00000 + 5 5PX 0.20112 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.20112 0.00000 0.00000 -0.26646 + 7 5PZ 0.00000 0.00000 -0.13452 0.06384 0.00000 + 8 6PX -0.02253 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.02253 0.00000 0.00000 -1.10062 + 10 6PZ 0.00000 0.00000 -1.92504 -3.31605 0.00000 + 11 7PX -1.58906 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -1.58906 0.00000 0.00000 -0.86625 + 13 7PZ 0.00000 0.00000 -3.31666 -0.34836 0.00000 + 14 8D 0 0.00000 0.00000 -0.08890 -0.08923 0.00000 + 15 8D+1 -0.04122 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.04122 0.00000 0.00000 -0.01283 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.51623 -0.81265 0.00000 + 20 9D+1 -0.57906 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.57906 0.00000 0.00000 1.05279 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.05319 0.02104 0.00000 + 25 2S 0.00000 0.00000 -0.19451 -0.17896 0.00000 + 26 3S 0.00000 0.00000 1.06432 2.18573 0.00000 + 27 4S 0.00000 0.00000 5.80663 10.34569 0.00000 + 28 5PX -0.34127 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 -0.34127 0.00000 0.00000 0.14082 + 30 5PZ 0.00000 0.00000 0.05573 -0.11149 0.00000 + 31 6PX -0.16636 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 -0.16636 0.00000 0.00000 -0.25662 + 33 6PZ 0.00000 0.00000 -0.73323 -1.39012 0.00000 + 34 7PX 2.10304 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 2.10304 0.00000 0.00000 0.45893 + 36 7PZ 0.00000 0.00000 0.59244 -2.93376 0.00000 + 37 8D 0 0.00000 0.00000 0.02264 0.01741 0.00000 + 38 8D+1 0.02277 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.02277 0.00000 0.00000 0.01198 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.01020 0.10903 0.00000 + 43 9D+1 -0.24401 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.24401 0.00000 0.00000 0.19542 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.17473 0.11121 0.00000 + 48 2S 0.00000 0.00000 -2.15534 -1.59813 0.00000 + 49 3S 0.00000 0.00000 -1.47176 1.45755 0.00000 + 50 4PX -0.00058 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 -0.00058 0.00000 0.00000 -0.02419 + 52 4PZ 0.00000 0.00000 0.01621 0.05128 0.00000 + 53 5PX -0.04592 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00000 -0.04592 0.00000 0.00000 2.45747 + 55 5PZ 0.00000 0.00000 0.04071 -1.92142 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.41436 0.43166 0.43166 0.49799 0.57366 + 1 1 C 1S 0.00000 0.00000 0.00000 0.09045 -0.07878 + 2 2S 0.00000 0.00000 0.00000 0.15292 0.12559 + 3 3S 0.00000 0.00000 0.00000 -6.39577 9.48774 + 4 4S 0.00000 0.00000 0.00000 -6.25200 5.09700 + 5 5PX -0.26646 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.07640 -0.12917 + 8 6PX -1.10062 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 4.25309 -2.36101 + 11 7PX -0.86625 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 2.64133 0.42821 + 14 8D 0 0.00000 0.00000 0.00000 -0.05658 0.00501 + 15 8D+1 -0.01283 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.02835 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.02835 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -1.40340 -0.97547 + 20 9D+1 1.05279 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 1.02113 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 1.02113 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.01415 0.02373 + 25 2S 0.00000 0.00000 0.00000 -0.01488 -0.05689 + 26 3S 0.00000 0.00000 0.00000 0.11401 0.53320 + 27 4S 0.00000 0.00000 0.00000 -1.21778 -4.66233 + 28 5PX 0.14082 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.12889 0.20915 + 31 6PX -0.25662 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.43085 1.07698 + 34 7PX 0.45893 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.25290 1.08564 + 37 8D 0 0.00000 0.00000 0.00000 -0.01843 -0.01043 + 38 8D+1 0.01198 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.02708 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.02708 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.02070 -0.44851 + 43 9D+1 0.19542 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.02023 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.02023 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 -0.15552 -0.25345 + 48 2S 0.00000 0.00000 0.00000 11.66418 -7.73008 + 49 3S 0.00000 0.00000 0.00000 3.20597 -1.06135 + 50 4PX -0.02419 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.02271 0.01519 + 53 5PX 2.45747 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 3.00830 -4.65355 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.65350 0.65350 0.76387 0.82076 0.82076 + 1 1 C 1S 0.00000 0.00000 -0.09205 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.13191 0.00000 0.00000 + 3 3S 0.00000 0.00000 -2.06270 0.00000 0.00000 + 4 4S 0.00000 0.00000 -4.50715 0.00000 0.00000 + 5 5PX 0.00000 -0.31887 0.00000 0.00000 0.00000 + 6 5PY -0.31887 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.21548 0.00000 0.00000 + 8 6PX 0.00000 2.16782 0.00000 0.00000 0.00000 + 9 6PY 2.16782 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -4.59472 0.00000 0.00000 + 11 7PX 0.00000 0.10184 0.00000 0.00000 0.00000 + 12 7PY 0.10184 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.15380 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.13817 0.00000 0.00000 + 15 8D+1 0.00000 0.03717 0.00000 0.00000 0.00000 + 16 8D-1 0.03717 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.02876 + 18 8D-2 0.00000 0.00000 0.00000 0.02876 0.00000 + 19 9D 0 0.00000 0.00000 -0.92163 0.00000 0.00000 + 20 9D+1 0.00000 2.86362 0.00000 0.00000 0.00000 + 21 9D-1 2.86362 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.76935 + 23 9D-2 0.00000 0.00000 0.00000 -0.76935 0.00000 + 24 2 N 1S 0.00000 0.00000 -0.03364 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.16412 0.00000 0.00000 + 26 3S 0.00000 0.00000 4.04341 0.00000 0.00000 + 27 4S 0.00000 0.00000 5.37017 0.00000 0.00000 + 28 5PX 0.00000 -0.19999 0.00000 0.00000 0.00000 + 29 5PY -0.19999 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.04470 0.00000 0.00000 + 31 6PX 0.00000 -2.34466 0.00000 0.00000 0.00000 + 32 6PY -2.34466 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -1.32025 0.00000 0.00000 + 34 7PX 0.00000 -1.05603 0.00000 0.00000 0.00000 + 35 7PY -1.05603 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -2.03195 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.04245 0.00000 0.00000 + 38 8D+1 0.00000 -0.02081 0.00000 0.00000 0.00000 + 39 8D-1 -0.02081 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 -0.04116 + 41 8D-2 0.00000 0.00000 0.00000 -0.04116 0.00000 + 42 9D 0 0.00000 0.00000 1.02965 0.00000 0.00000 + 43 9D+1 0.00000 0.98141 0.00000 0.00000 0.00000 + 44 9D-1 0.98141 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 1.27540 + 46 9D-2 0.00000 0.00000 0.00000 1.27540 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.23311 0.00000 0.00000 + 48 2S 0.00000 0.00000 -2.92985 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.79949 0.00000 0.00000 + 50 4PX 0.00000 -0.00454 0.00000 0.00000 0.00000 + 51 4PY -0.00454 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.07650 0.00000 0.00000 + 53 5PX 0.00000 1.27705 0.00000 0.00000 0.00000 + 54 5PY 1.27705 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 -1.67862 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.82172 0.82172 0.87170 1.00042 1.00042 + 1 1 C 1S 0.00000 0.00000 -0.08661 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.16005 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.82335 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.71980 0.00000 0.00000 + 5 5PX 0.00000 0.53460 0.00000 0.00000 0.78325 + 6 5PY 0.53460 0.00000 0.00000 0.78325 0.00000 + 7 5PZ 0.00000 0.00000 0.12132 0.00000 0.00000 + 8 6PX 0.00000 -2.26231 0.00000 0.00000 0.06926 + 9 6PY -2.26231 0.00000 0.00000 0.06926 0.00000 + 10 6PZ 0.00000 0.00000 11.48461 0.00000 0.00000 + 11 7PX 0.00000 -0.26099 0.00000 0.00000 0.58216 + 12 7PY -0.26099 0.00000 0.00000 0.58216 0.00000 + 13 7PZ 0.00000 0.00000 1.86972 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.07120 0.00000 0.00000 + 15 8D+1 0.00000 -0.05106 0.00000 0.00000 -0.14401 + 16 8D-1 -0.05106 0.00000 0.00000 -0.14401 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 3.49149 0.00000 0.00000 + 20 9D+1 0.00000 2.11109 0.00000 0.00000 0.84224 + 21 9D-1 2.11109 0.00000 0.00000 0.84224 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.16037 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.00187 0.00000 0.00000 + 26 3S 0.00000 0.00000 -10.29282 0.00000 0.00000 + 27 4S 0.00000 0.00000 -6.11103 0.00000 0.00000 + 28 5PX 0.00000 -0.10242 0.00000 0.00000 -0.44749 + 29 5PY -0.10242 0.00000 0.00000 -0.44749 0.00000 + 30 5PZ 0.00000 0.00000 -0.01531 0.00000 0.00000 + 31 6PX 0.00000 -0.73116 0.00000 0.00000 -0.13579 + 32 6PY -0.73116 0.00000 0.00000 -0.13579 0.00000 + 33 6PZ 0.00000 0.00000 2.73369 0.00000 0.00000 + 34 7PX 0.00000 0.39366 0.00000 0.00000 -0.88637 + 35 7PY 0.39366 0.00000 0.00000 -0.88637 0.00000 + 36 7PZ 0.00000 0.00000 0.15477 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.04266 0.00000 0.00000 + 38 8D+1 0.00000 -0.02486 0.00000 0.00000 -0.06630 + 39 8D-1 -0.02486 0.00000 0.00000 -0.06630 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.49478 0.00000 0.00000 + 43 9D+1 0.00000 -0.66047 0.00000 0.00000 1.11261 + 44 9D-1 -0.66047 0.00000 0.00000 1.11261 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.39352 0.00000 0.00000 + 48 2S 0.00000 0.00000 10.59628 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.57963 0.00000 0.00000 + 50 4PX 0.00000 -0.00734 0.00000 0.00000 0.08716 + 51 4PY -0.00734 0.00000 0.00000 0.08716 0.00000 + 52 4PZ 0.00000 0.00000 0.06716 0.00000 0.00000 + 53 5PX 0.00000 2.48240 0.00000 0.00000 0.38604 + 54 5PY 2.48240 0.00000 0.00000 0.38604 0.00000 + 55 5PZ 0.00000 0.00000 4.61562 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.09538 1.30377 1.51936 1.58999 1.58999 + 1 1 C 1S 0.00488 0.06726 -0.04549 0.00000 0.00000 + 2 2S -0.55088 0.34708 0.25827 0.00000 0.00000 + 3 3S 7.47635 -5.13872 -12.48666 0.00000 0.00000 + 4 4S 4.82541 -2.72772 -5.20985 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.56731 + 6 5PY 0.00000 0.00000 0.00000 -0.56731 0.00000 + 7 5PZ 0.48121 -0.80542 -0.44655 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -1.70545 + 9 6PY 0.00000 0.00000 0.00000 -1.70545 0.00000 + 10 6PZ 3.32692 5.35466 7.47320 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.28063 + 12 7PY 0.00000 0.00000 0.00000 0.28063 0.00000 + 13 7PZ 0.45803 1.78573 0.42427 0.00000 0.00000 + 14 8D 0 0.55391 0.44376 0.01065 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.70196 + 16 8D-1 0.00000 0.00000 0.00000 -0.70196 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.27411 -0.82455 0.22700 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -1.13147 + 21 9D-1 0.00000 0.00000 0.00000 -1.13147 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.06047 -0.03405 -0.01223 0.00000 0.00000 + 25 2S -0.15162 0.12229 0.21259 0.00000 0.00000 + 26 3S -3.93639 -1.39965 -2.31038 0.00000 0.00000 + 27 4S -6.38580 -1.43515 3.45633 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.40110 + 29 5PY 0.00000 0.00000 0.00000 -0.40110 0.00000 + 30 5PZ -0.08766 -0.61808 0.73542 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 2.57044 + 32 6PY 0.00000 0.00000 0.00000 2.57044 0.00000 + 33 6PZ 2.95944 0.86423 -2.24398 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.06610 + 35 7PY 0.00000 0.00000 0.00000 0.06610 0.00000 + 36 7PZ 1.45927 -0.48580 -0.94140 0.00000 0.00000 + 37 8D 0 -0.08957 -0.18461 -0.00874 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.05857 + 39 8D-1 0.00000 0.00000 0.00000 0.05857 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01551 0.67387 1.49979 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -1.46728 + 44 9D-1 0.00000 0.00000 0.00000 -1.46728 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.77833 0.07101 1.13327 0.00000 0.00000 + 48 2S -1.38415 8.72781 12.59765 0.00000 0.00000 + 49 3S -0.44578 1.58172 1.21839 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.53491 + 51 4PY 0.00000 0.00000 0.00000 0.53491 0.00000 + 52 4PZ -0.47711 0.20443 0.01707 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.72116 + 54 5PY 0.00000 0.00000 0.00000 -0.72116 0.00000 + 55 5PZ -0.68128 1.93112 4.51539 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.63563 1.63563 1.68625 1.68625 1.90259 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.18873 + 2 2S 0.00000 0.00000 0.00000 0.00000 2.35224 + 3 3S 0.00000 0.00000 0.00000 0.00000 -2.59317 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.00283 + 5 5PX 0.00000 0.00000 -0.31948 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.31948 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.68156 + 8 6PX 0.00000 0.00000 -1.33277 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -1.33277 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.61570 + 11 7PX 0.00000 0.00000 -0.01015 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.01015 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.80780 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.25045 + 15 8D+1 0.00000 0.00000 0.34477 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.34477 0.00000 + 17 8D+2 1.13664 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 1.13664 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -2.00407 + 20 9D+1 0.00000 0.00000 -2.94898 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -2.94898 0.00000 + 22 9D+2 -0.47856 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -0.47856 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.04715 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.07532 + 26 3S 0.00000 0.00000 0.00000 0.00000 1.06206 + 27 4S 0.00000 0.00000 0.00000 0.00000 -1.97723 + 28 5PX 0.00000 0.00000 -0.98367 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 -0.98367 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.13094 + 31 6PX 0.00000 0.00000 3.52706 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 3.52706 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 1.84088 + 34 7PX 0.00000 0.00000 0.36413 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.36413 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.64819 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.39633 + 38 8D+1 0.00000 0.00000 -0.05157 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.05157 0.00000 + 40 8D+2 0.13114 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.13114 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 -1.53023 + 43 9D+1 0.00000 0.00000 -1.05004 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -1.05004 0.00000 + 45 9D+2 -0.16391 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 -0.16391 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.56940 + 48 2S 0.00000 0.00000 0.00000 0.00000 3.78819 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.79026 + 50 4PX 0.00000 0.00000 -0.44303 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 -0.44303 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.26219 + 53 5PX 0.00000 0.00000 -1.39275 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -1.39275 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.36285 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 2.22571 2.22571 2.34366 2.58240 2.58240 + 1 1 C 1S 0.00000 0.00000 0.12945 0.00000 0.00000 + 2 2S 0.00000 0.00000 1.66236 0.00000 0.00000 + 3 3S 0.00000 0.00000 -10.04187 0.00000 0.00000 + 4 4S 0.00000 0.00000 -4.36090 0.00000 0.00000 + 5 5PX 0.00000 -0.05760 0.00000 0.00000 0.00000 + 6 5PY -0.05760 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.50308 0.00000 0.00000 + 8 6PX 0.00000 1.54998 0.00000 0.00000 0.00000 + 9 6PY 1.54998 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -7.80545 0.00000 0.00000 + 11 7PX 0.00000 0.26560 0.00000 0.00000 0.00000 + 12 7PY 0.26560 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.16908 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.48133 0.00000 0.00000 + 15 8D+1 0.00000 0.99153 0.00000 0.00000 0.00000 + 16 8D-1 0.99153 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.26309 + 18 8D-2 0.00000 0.00000 0.00000 -0.26309 0.00000 + 19 9D 0 0.00000 0.00000 -3.41890 0.00000 0.00000 + 20 9D+1 0.00000 0.63050 0.00000 0.00000 0.00000 + 21 9D-1 0.63050 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.31972 + 23 9D-2 0.00000 0.00000 0.00000 0.31972 0.00000 + 24 2 N 1S 0.00000 0.00000 -0.10360 0.00000 0.00000 + 25 2S 0.00000 0.00000 -1.86737 0.00000 0.00000 + 26 3S 0.00000 0.00000 13.38338 0.00000 0.00000 + 27 4S 0.00000 0.00000 4.28278 0.00000 0.00000 + 28 5PX 0.00000 -0.06846 0.00000 0.00000 0.00000 + 29 5PY -0.06846 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.25177 0.00000 0.00000 + 31 6PX 0.00000 -1.44187 0.00000 0.00000 0.00000 + 32 6PY -1.44187 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -3.12944 0.00000 0.00000 + 34 7PX 0.00000 -0.48861 0.00000 0.00000 0.00000 + 35 7PY -0.48861 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.74989 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.24497 0.00000 0.00000 + 38 8D+1 0.00000 -0.42489 0.00000 0.00000 0.00000 + 39 8D-1 -0.42489 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 1.19082 + 41 8D-2 0.00000 0.00000 0.00000 1.19082 0.00000 + 42 9D 0 0.00000 0.00000 -0.09454 0.00000 0.00000 + 43 9D+1 0.00000 1.12856 0.00000 0.00000 0.00000 + 44 9D-1 1.12856 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.70479 + 46 9D-2 0.00000 0.00000 0.00000 -0.70479 0.00000 + 47 3 H 1S 0.00000 0.00000 0.73082 0.00000 0.00000 + 48 2S 0.00000 0.00000 -1.07447 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.80962 0.00000 0.00000 + 50 4PX 0.00000 1.03663 0.00000 0.00000 0.00000 + 51 4PY 1.03663 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 -0.47378 0.00000 0.00000 + 53 5PX 0.00000 -0.37128 0.00000 0.00000 0.00000 + 54 5PY -0.37128 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 -1.03064 0.00000 0.00000 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 2.62348 2.96553 2.96553 3.42044 3.73980 + 1 1 C 1S -0.09974 0.00000 0.00000 -0.11789 -0.21901 + 2 2S -1.45031 0.00000 0.00000 -1.74825 -0.26457 + 3 3S -3.53263 0.00000 0.00000 -5.12470 7.06564 + 4 4S -2.31158 0.00000 0.00000 -1.81417 1.94448 + 5 5PX 0.00000 0.00000 0.26369 0.00000 0.00000 + 6 5PY 0.00000 0.26369 0.00000 0.00000 0.00000 + 7 5PZ 0.71255 0.00000 0.00000 -1.41420 -0.32978 + 8 6PX 0.00000 0.00000 -0.05148 0.00000 0.00000 + 9 6PY 0.00000 -0.05148 0.00000 0.00000 0.00000 + 10 6PZ -5.99274 0.00000 0.00000 -7.18178 -2.21421 + 11 7PX 0.00000 0.00000 -0.11878 0.00000 0.00000 + 12 7PY 0.00000 -0.11878 0.00000 0.00000 0.00000 + 13 7PZ -0.33803 0.00000 0.00000 -1.09868 -0.56920 + 14 8D 0 -0.35715 0.00000 0.00000 -0.85046 2.52529 + 15 8D+1 0.00000 0.00000 1.08802 0.00000 0.00000 + 16 8D-1 0.00000 1.08802 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -1.03989 0.00000 0.00000 -1.07291 0.83255 + 20 9D+1 0.00000 0.00000 -0.22804 0.00000 0.00000 + 21 9D-1 0.00000 -0.22804 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S -0.09255 0.00000 0.00000 -0.14048 -0.12368 + 25 2S -1.73391 0.00000 0.00000 -1.17861 -1.68086 + 26 3S 8.36080 0.00000 0.00000 10.43361 -0.43358 + 27 4S 3.94056 0.00000 0.00000 4.44941 -0.35537 + 28 5PX 0.00000 0.00000 -0.25808 0.00000 0.00000 + 29 5PY 0.00000 -0.25808 0.00000 0.00000 0.00000 + 30 5PZ 0.26735 0.00000 0.00000 -0.55109 1.13288 + 31 6PX 0.00000 0.00000 -0.21297 0.00000 0.00000 + 32 6PY 0.00000 -0.21297 0.00000 0.00000 0.00000 + 33 6PZ -3.35021 0.00000 0.00000 -4.43962 -0.29727 + 34 7PX 0.00000 0.00000 0.28404 0.00000 0.00000 + 35 7PY 0.00000 0.28404 0.00000 0.00000 0.00000 + 36 7PZ -0.99033 0.00000 0.00000 -0.48017 0.22624 + 37 8D 0 -0.15254 0.00000 0.00000 1.44997 -0.25225 + 38 8D+1 0.00000 0.00000 1.29199 0.00000 0.00000 + 39 8D-1 0.00000 1.29199 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.75220 0.00000 0.00000 0.18113 0.38823 + 43 9D+1 0.00000 0.00000 -0.37477 0.00000 0.00000 + 44 9D-1 0.00000 -0.37477 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.80319 0.00000 0.00000 0.31888 -2.71952 + 48 2S -3.89952 0.00000 0.00000 -4.43640 -5.58129 + 49 3S 0.07848 0.00000 0.00000 -0.37775 -0.67241 + 50 4PX 0.00000 0.00000 0.54784 0.00000 0.00000 + 51 4PY 0.00000 0.54784 0.00000 0.00000 0.00000 + 52 4PZ 1.35356 0.00000 0.00000 0.17041 -1.35840 + 53 5PX 0.00000 0.00000 -0.20830 0.00000 0.00000 + 54 5PY 0.00000 -0.20830 0.00000 0.00000 0.00000 + 55 5PZ -1.87794 0.00000 0.00000 -1.39647 -1.52263 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03441 + 2 2S -0.05927 0.16233 + 3 3S -0.07428 0.12404 0.11665 + 4 4S -0.01632 0.02464 0.04465 0.03522 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.16043 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00597 0.01342 0.07900 0.08496 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08240 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.01725 -0.02110 -0.01032 0.00516 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00489 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00147 0.00125 0.00149 0.00109 0.00000 + 14 8D 0 -0.00223 0.00957 0.00779 0.00185 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01610 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00071 -0.00655 -0.00412 0.00021 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01110 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.01061 -0.01836 -0.01562 -0.00504 0.00000 + 25 2S -0.02013 0.03061 0.03714 0.01435 0.00000 + 26 3S -0.00436 -0.00629 -0.01695 -0.02454 0.00000 + 27 4S 0.01723 -0.04007 -0.05849 -0.04129 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.17228 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.05797 -0.12631 -0.15013 -0.08784 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.11934 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.02410 -0.04845 -0.05225 -0.02814 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.01297 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00424 0.00815 0.01044 0.00615 0.00000 + 37 8D 0 -0.00489 0.01096 0.01233 0.00649 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01474 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00013 -0.00235 -0.00596 -0.00532 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01042 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.05077 0.09833 0.02541 -0.04572 0.00000 + 48 2S 0.01583 -0.00306 -0.03993 -0.04475 0.00000 + 49 3S 0.00305 -0.00186 -0.00688 -0.00680 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00694 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ -0.00785 0.01254 0.00585 -0.00268 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00770 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00696 -0.00640 -0.01436 -0.01188 0.00000 + 6 7 8 9 10 + 6 5PY 0.16043 + 7 5PZ 0.00000 0.22856 + 8 6PX 0.00000 0.00000 0.04233 + 9 6PY 0.08240 0.00000 0.00000 0.04233 + 10 6PZ 0.00000 0.01420 0.00000 0.00000 0.00968 + 11 7PX 0.00000 0.00000 0.00251 0.00000 0.00000 + 12 7PY 0.00489 0.00000 0.00000 0.00251 0.00000 + 13 7PZ 0.00000 0.00135 0.00000 0.00000 0.00093 + 14 8D 0 0.00000 0.00326 0.00000 0.00000 -0.00214 + 15 8D+1 0.00000 0.00000 0.00827 0.00000 0.00000 + 16 8D-1 0.01610 0.00000 0.00000 0.00827 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00152 0.00000 0.00000 0.00195 + 20 9D+1 0.00000 0.00000 -0.00570 0.00000 0.00000 + 21 9D-1 -0.01110 0.00000 0.00000 -0.00570 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.03376 0.00000 0.00000 0.02735 + 25 2S 0.00000 0.06962 0.00000 0.00000 -0.03120 + 26 3S 0.00000 -0.01060 0.00000 0.00000 -0.04314 + 27 4S 0.00000 -0.08950 0.00000 0.00000 -0.00898 + 28 5PX 0.00000 0.00000 0.08849 0.00000 0.00000 + 29 5PY 0.17228 0.00000 0.00000 0.08849 0.00000 + 30 5PZ 0.00000 -0.17190 0.00000 0.00000 -0.01580 + 31 6PX 0.00000 0.00000 0.06130 0.00000 0.00000 + 32 6PY 0.11934 0.00000 0.00000 0.06130 0.00000 + 33 6PZ 0.00000 -0.04509 0.00000 0.00000 -0.00892 + 34 7PX 0.00000 0.00000 0.00666 0.00000 0.00000 + 35 7PY 0.01297 0.00000 0.00000 0.00666 0.00000 + 36 7PZ 0.00000 0.01493 0.00000 0.00000 -0.00070 + 37 8D 0 0.00000 0.01364 0.00000 0.00000 -0.00015 + 38 8D+1 0.00000 0.00000 -0.00757 0.00000 0.00000 + 39 8D-1 -0.01474 0.00000 0.00000 -0.00757 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01432 0.00000 0.00000 -0.00031 + 43 9D+1 0.00000 0.00000 -0.00535 0.00000 0.00000 + 44 9D-1 -0.01042 0.00000 0.00000 -0.00535 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.15705 0.00000 0.00000 -0.02567 + 48 2S 0.00000 -0.12585 0.00000 0.00000 -0.00476 + 49 3S 0.00000 -0.01800 0.00000 0.00000 -0.00099 + 50 4PX 0.00000 0.00000 0.00356 0.00000 0.00000 + 51 4PY 0.00694 0.00000 0.00000 0.00356 0.00000 + 52 4PZ 0.00000 -0.01168 0.00000 0.00000 -0.00249 + 53 5PX 0.00000 0.00000 -0.00395 0.00000 0.00000 + 54 5PY -0.00770 0.00000 0.00000 -0.00395 0.00000 + 55 5PZ 0.00000 -0.03287 0.00000 0.00000 0.00059 + 11 12 13 14 15 + 11 7PX 0.00015 + 12 7PY 0.00000 0.00015 + 13 7PZ 0.00000 0.00000 0.00019 + 14 8D 0 0.00000 0.00000 -0.00010 0.00080 + 15 8D+1 0.00049 0.00000 0.00000 0.00000 0.00162 + 16 8D-1 0.00000 0.00049 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00012 -0.00055 0.00000 + 20 9D+1 -0.00034 0.00000 0.00000 0.00000 -0.00111 + 21 9D-1 0.00000 -0.00034 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00311 -0.00583 0.00000 + 25 2S 0.00000 0.00000 -0.00501 0.00862 0.00000 + 26 3S 0.00000 0.00000 -0.00765 0.00775 0.00000 + 27 4S 0.00000 0.00000 -0.00220 -0.00174 0.00000 + 28 5PX 0.00525 0.00000 0.00000 0.00000 0.01729 + 29 5PY 0.00000 0.00525 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00551 -0.00517 0.00000 + 31 6PX 0.00364 0.00000 0.00000 0.00000 0.01197 + 32 6PY 0.00000 0.00364 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00277 -0.00092 0.00000 + 34 7PX 0.00040 0.00000 0.00000 0.00000 0.00130 + 35 7PY 0.00000 0.00040 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00003 0.00075 0.00000 + 37 8D 0 0.00000 0.00000 0.00022 0.00071 0.00000 + 38 8D+1 -0.00045 0.00000 0.00000 0.00000 -0.00148 + 39 8D-1 0.00000 -0.00045 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00003 -0.00037 0.00000 + 43 9D+1 -0.00032 0.00000 0.00000 0.00000 -0.00105 + 44 9D-1 0.00000 -0.00032 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.00038 0.00420 0.00000 + 48 2S 0.00000 0.00000 -0.00008 -0.00219 0.00000 + 49 3S 0.00000 0.00000 -0.00011 -0.00030 0.00000 + 50 4PX 0.00021 0.00000 0.00000 0.00000 0.00070 + 51 4PY 0.00000 0.00021 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00003 0.00059 0.00000 + 53 5PX -0.00023 0.00000 0.00000 0.00000 -0.00077 + 54 5PY 0.00000 -0.00023 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00012 -0.00110 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00162 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00045 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00077 + 21 9D-1 -0.00111 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00528 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00600 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00714 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00055 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01192 + 29 5PY 0.01729 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00825 + 32 6PY 0.01197 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00053 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00090 + 35 7PY 0.00130 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00026 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00102 + 39 8D-1 -0.00148 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00072 + 44 9D-1 -0.00105 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 -0.00563 0.00000 + 48 2S 0.00000 0.00000 0.00000 -0.00044 0.00000 + 49 3S 0.00000 0.00000 0.00000 -0.00009 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00048 + 51 4PY 0.00070 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00053 + 54 5PY -0.00077 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00077 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 1.04254 + 25 2S 0.00000 0.00000 0.00000 -0.08145 0.21019 + 26 3S 0.00000 0.00000 0.00000 -0.13236 0.24243 + 27 4S 0.00000 0.00000 0.00000 -0.01010 0.01349 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.01192 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02242 0.04892 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00825 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.01652 0.05047 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00090 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00368 0.00944 + 37 8D 0 0.00000 0.00000 0.00000 -0.00102 0.00366 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00102 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00229 -0.00689 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00072 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 0.00975 -0.02337 + 48 2S 0.00000 0.00000 0.00000 0.03554 -0.05720 + 49 3S 0.00000 0.00000 0.00000 0.00274 -0.00563 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY -0.00048 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00090 -0.00167 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00053 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.01373 -0.02189 + 26 27 28 29 30 + 26 3S 0.33189 + 27 4S 0.06787 0.05436 + 28 5PX 0.00000 0.00000 0.18502 + 29 5PY 0.00000 0.00000 0.00000 0.18502 + 30 5PZ 0.17352 0.12287 0.00000 0.00000 0.29186 + 31 6PX 0.00000 0.00000 0.12816 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.12816 0.00000 + 33 6PZ 0.09959 0.04563 0.00000 0.00000 0.11380 + 34 7PX 0.00000 0.00000 0.01392 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.01392 0.00000 + 36 7PZ 0.00396 -0.00649 0.00000 0.00000 -0.01408 + 37 8D 0 -0.00393 -0.00809 0.00000 0.00000 -0.01901 + 38 8D+1 0.00000 0.00000 -0.01583 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01583 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00230 0.00536 0.00000 0.00000 0.01036 + 43 9D+1 0.00000 0.00000 -0.01119 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.01119 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01253 0.03996 0.00000 0.00000 0.04493 + 48 2S -0.02083 0.04338 0.00000 0.00000 0.07884 + 49 3S 0.00085 0.00723 0.00000 0.00000 0.01414 + 50 4PX 0.00000 0.00000 0.00745 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00745 0.00000 + 52 4PZ -0.00033 0.00164 0.00000 0.00000 -0.00097 + 53 5PX 0.00000 0.00000 -0.00827 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00827 0.00000 + 55 5PZ -0.01337 0.01101 0.00000 0.00000 0.02067 + 31 32 33 34 35 + 31 6PX 0.08878 + 32 6PY 0.00000 0.08878 + 33 6PZ 0.00000 0.00000 0.04983 + 34 7PX 0.00964 0.00000 0.00000 0.00105 + 35 7PY 0.00000 0.00964 0.00000 0.00000 0.00105 + 36 7PZ 0.00000 0.00000 -0.00358 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00642 0.00000 0.00000 + 38 8D+1 -0.01097 0.00000 0.00000 -0.00119 0.00000 + 39 8D-1 0.00000 -0.01097 0.00000 0.00000 -0.00119 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00236 0.00000 0.00000 + 43 9D+1 -0.00775 0.00000 0.00000 -0.00084 0.00000 + 44 9D-1 0.00000 -0.00775 0.00000 0.00000 -0.00084 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00299 0.00000 0.00000 + 48 2S 0.00000 0.00000 0.01611 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.00379 0.00000 0.00000 + 50 4PX 0.00516 0.00000 0.00000 0.00056 0.00000 + 51 4PY 0.00000 0.00516 0.00000 0.00000 0.00056 + 52 4PZ 0.00000 0.00000 -0.00159 0.00000 0.00000 + 53 5PX -0.00573 0.00000 0.00000 -0.00062 0.00000 + 54 5PY 0.00000 -0.00573 0.00000 0.00000 -0.00062 + 55 5PZ 0.00000 0.00000 0.00345 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00138 + 37 8D 0 0.00131 0.00148 + 38 8D+1 0.00000 0.00000 0.00135 + 39 8D-1 0.00000 0.00000 0.00000 0.00135 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00105 -0.00092 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00096 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00096 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00527 -0.00268 0.00000 0.00000 0.00000 + 48 2S -0.00843 -0.00701 0.00000 0.00000 0.00000 + 49 3S -0.00121 -0.00113 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 -0.00064 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 -0.00064 0.00000 + 52 4PZ -0.00017 0.00014 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00071 0.00000 + 55 5PZ -0.00257 -0.00211 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00094 + 43 9D+1 0.00000 0.00000 0.00068 + 44 9D-1 0.00000 0.00000 0.00000 0.00068 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00876 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00806 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00113 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 -0.00045 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 -0.00045 0.00000 + 52 4PZ 0.00000 0.00061 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00050 0.00000 + 55 5PZ 0.00000 0.00223 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.18000 + 48 2S 0.00000 0.08844 0.07177 + 49 3S 0.00000 0.01180 0.00992 0.00143 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00030 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.01688 0.00678 0.00085 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00033 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.01914 0.01926 0.00262 0.00000 + 51 52 53 54 55 + 51 4PY 0.00030 + 52 4PZ 0.00000 0.00169 + 53 5PX 0.00000 0.00000 0.00037 + 54 5PY -0.00033 0.00000 0.00000 0.00037 + 55 5PZ 0.00000 0.00132 0.00000 0.00000 0.00556 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03441 + 2 2S -0.05927 0.16233 + 3 3S -0.07428 0.12404 0.11665 + 4 4S -0.01632 0.02464 0.04465 0.03522 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.16043 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00597 0.01342 0.07900 0.08496 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08240 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.01725 -0.02110 -0.01032 0.00516 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00489 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00147 0.00125 0.00149 0.00109 0.00000 + 14 8D 0 -0.00223 0.00957 0.00779 0.00185 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01610 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00071 -0.00655 -0.00412 0.00021 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01110 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.01061 -0.01836 -0.01562 -0.00504 0.00000 + 25 2S -0.02013 0.03061 0.03714 0.01435 0.00000 + 26 3S -0.00436 -0.00629 -0.01695 -0.02454 0.00000 + 27 4S 0.01723 -0.04007 -0.05849 -0.04129 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.17228 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.05797 -0.12631 -0.15013 -0.08784 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.11934 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.02410 -0.04845 -0.05225 -0.02814 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.01297 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00424 0.00815 0.01044 0.00615 0.00000 + 37 8D 0 -0.00489 0.01096 0.01233 0.00649 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01474 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00013 -0.00235 -0.00596 -0.00532 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01042 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.05077 0.09833 0.02541 -0.04572 0.00000 + 48 2S 0.01583 -0.00306 -0.03993 -0.04475 0.00000 + 49 3S 0.00305 -0.00186 -0.00688 -0.00680 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00694 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ -0.00785 0.01254 0.00585 -0.00268 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00770 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00696 -0.00640 -0.01436 -0.01188 0.00000 + 6 7 8 9 10 + 6 5PY 0.16043 + 7 5PZ 0.00000 0.22856 + 8 6PX 0.00000 0.00000 0.04233 + 9 6PY 0.08240 0.00000 0.00000 0.04233 + 10 6PZ 0.00000 0.01420 0.00000 0.00000 0.00968 + 11 7PX 0.00000 0.00000 0.00251 0.00000 0.00000 + 12 7PY 0.00489 0.00000 0.00000 0.00251 0.00000 + 13 7PZ 0.00000 0.00135 0.00000 0.00000 0.00093 + 14 8D 0 0.00000 0.00326 0.00000 0.00000 -0.00214 + 15 8D+1 0.00000 0.00000 0.00827 0.00000 0.00000 + 16 8D-1 0.01610 0.00000 0.00000 0.00827 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00152 0.00000 0.00000 0.00195 + 20 9D+1 0.00000 0.00000 -0.00570 0.00000 0.00000 + 21 9D-1 -0.01110 0.00000 0.00000 -0.00570 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.03376 0.00000 0.00000 0.02735 + 25 2S 0.00000 0.06962 0.00000 0.00000 -0.03120 + 26 3S 0.00000 -0.01060 0.00000 0.00000 -0.04314 + 27 4S 0.00000 -0.08950 0.00000 0.00000 -0.00898 + 28 5PX 0.00000 0.00000 0.08849 0.00000 0.00000 + 29 5PY 0.17228 0.00000 0.00000 0.08849 0.00000 + 30 5PZ 0.00000 -0.17190 0.00000 0.00000 -0.01580 + 31 6PX 0.00000 0.00000 0.06130 0.00000 0.00000 + 32 6PY 0.11934 0.00000 0.00000 0.06130 0.00000 + 33 6PZ 0.00000 -0.04509 0.00000 0.00000 -0.00892 + 34 7PX 0.00000 0.00000 0.00666 0.00000 0.00000 + 35 7PY 0.01297 0.00000 0.00000 0.00666 0.00000 + 36 7PZ 0.00000 0.01493 0.00000 0.00000 -0.00070 + 37 8D 0 0.00000 0.01364 0.00000 0.00000 -0.00015 + 38 8D+1 0.00000 0.00000 -0.00757 0.00000 0.00000 + 39 8D-1 -0.01474 0.00000 0.00000 -0.00757 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01432 0.00000 0.00000 -0.00031 + 43 9D+1 0.00000 0.00000 -0.00535 0.00000 0.00000 + 44 9D-1 -0.01042 0.00000 0.00000 -0.00535 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.15705 0.00000 0.00000 -0.02567 + 48 2S 0.00000 -0.12585 0.00000 0.00000 -0.00476 + 49 3S 0.00000 -0.01800 0.00000 0.00000 -0.00099 + 50 4PX 0.00000 0.00000 0.00356 0.00000 0.00000 + 51 4PY 0.00694 0.00000 0.00000 0.00356 0.00000 + 52 4PZ 0.00000 -0.01168 0.00000 0.00000 -0.00249 + 53 5PX 0.00000 0.00000 -0.00395 0.00000 0.00000 + 54 5PY -0.00770 0.00000 0.00000 -0.00395 0.00000 + 55 5PZ 0.00000 -0.03287 0.00000 0.00000 0.00059 + 11 12 13 14 15 + 11 7PX 0.00015 + 12 7PY 0.00000 0.00015 + 13 7PZ 0.00000 0.00000 0.00019 + 14 8D 0 0.00000 0.00000 -0.00010 0.00080 + 15 8D+1 0.00049 0.00000 0.00000 0.00000 0.00162 + 16 8D-1 0.00000 0.00049 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00012 -0.00055 0.00000 + 20 9D+1 -0.00034 0.00000 0.00000 0.00000 -0.00111 + 21 9D-1 0.00000 -0.00034 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00311 -0.00583 0.00000 + 25 2S 0.00000 0.00000 -0.00501 0.00862 0.00000 + 26 3S 0.00000 0.00000 -0.00765 0.00775 0.00000 + 27 4S 0.00000 0.00000 -0.00220 -0.00174 0.00000 + 28 5PX 0.00525 0.00000 0.00000 0.00000 0.01729 + 29 5PY 0.00000 0.00525 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00551 -0.00517 0.00000 + 31 6PX 0.00364 0.00000 0.00000 0.00000 0.01197 + 32 6PY 0.00000 0.00364 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00277 -0.00092 0.00000 + 34 7PX 0.00040 0.00000 0.00000 0.00000 0.00130 + 35 7PY 0.00000 0.00040 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00003 0.00075 0.00000 + 37 8D 0 0.00000 0.00000 0.00022 0.00071 0.00000 + 38 8D+1 -0.00045 0.00000 0.00000 0.00000 -0.00148 + 39 8D-1 0.00000 -0.00045 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00003 -0.00037 0.00000 + 43 9D+1 -0.00032 0.00000 0.00000 0.00000 -0.00105 + 44 9D-1 0.00000 -0.00032 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.00038 0.00420 0.00000 + 48 2S 0.00000 0.00000 -0.00008 -0.00219 0.00000 + 49 3S 0.00000 0.00000 -0.00011 -0.00030 0.00000 + 50 4PX 0.00021 0.00000 0.00000 0.00000 0.00070 + 51 4PY 0.00000 0.00021 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00003 0.00059 0.00000 + 53 5PX -0.00023 0.00000 0.00000 0.00000 -0.00077 + 54 5PY 0.00000 -0.00023 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00012 -0.00110 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00162 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00045 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00077 + 21 9D-1 -0.00111 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00528 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00600 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00714 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00055 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01192 + 29 5PY 0.01729 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00825 + 32 6PY 0.01197 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00053 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00090 + 35 7PY 0.00130 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00026 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00102 + 39 8D-1 -0.00148 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00072 + 44 9D-1 -0.00105 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 -0.00563 0.00000 + 48 2S 0.00000 0.00000 0.00000 -0.00044 0.00000 + 49 3S 0.00000 0.00000 0.00000 -0.00009 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00048 + 51 4PY 0.00070 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00053 + 54 5PY -0.00077 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00077 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 1.04254 + 25 2S 0.00000 0.00000 0.00000 -0.08145 0.21019 + 26 3S 0.00000 0.00000 0.00000 -0.13236 0.24243 + 27 4S 0.00000 0.00000 0.00000 -0.01010 0.01349 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.01192 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02242 0.04892 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00825 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.01652 0.05047 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00090 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00368 0.00944 + 37 8D 0 0.00000 0.00000 0.00000 -0.00102 0.00366 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00102 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00229 -0.00689 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00072 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 0.00975 -0.02337 + 48 2S 0.00000 0.00000 0.00000 0.03554 -0.05720 + 49 3S 0.00000 0.00000 0.00000 0.00274 -0.00563 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY -0.00048 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00090 -0.00167 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00053 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.01373 -0.02189 + 26 27 28 29 30 + 26 3S 0.33189 + 27 4S 0.06787 0.05436 + 28 5PX 0.00000 0.00000 0.18502 + 29 5PY 0.00000 0.00000 0.00000 0.18502 + 30 5PZ 0.17352 0.12287 0.00000 0.00000 0.29186 + 31 6PX 0.00000 0.00000 0.12816 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.12816 0.00000 + 33 6PZ 0.09959 0.04563 0.00000 0.00000 0.11380 + 34 7PX 0.00000 0.00000 0.01392 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.01392 0.00000 + 36 7PZ 0.00396 -0.00649 0.00000 0.00000 -0.01408 + 37 8D 0 -0.00393 -0.00809 0.00000 0.00000 -0.01901 + 38 8D+1 0.00000 0.00000 -0.01583 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01583 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00230 0.00536 0.00000 0.00000 0.01036 + 43 9D+1 0.00000 0.00000 -0.01119 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.01119 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.01253 0.03996 0.00000 0.00000 0.04493 + 48 2S -0.02083 0.04338 0.00000 0.00000 0.07884 + 49 3S 0.00085 0.00723 0.00000 0.00000 0.01414 + 50 4PX 0.00000 0.00000 0.00745 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00745 0.00000 + 52 4PZ -0.00033 0.00164 0.00000 0.00000 -0.00097 + 53 5PX 0.00000 0.00000 -0.00827 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00827 0.00000 + 55 5PZ -0.01337 0.01101 0.00000 0.00000 0.02067 + 31 32 33 34 35 + 31 6PX 0.08878 + 32 6PY 0.00000 0.08878 + 33 6PZ 0.00000 0.00000 0.04983 + 34 7PX 0.00964 0.00000 0.00000 0.00105 + 35 7PY 0.00000 0.00964 0.00000 0.00000 0.00105 + 36 7PZ 0.00000 0.00000 -0.00358 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00642 0.00000 0.00000 + 38 8D+1 -0.01097 0.00000 0.00000 -0.00119 0.00000 + 39 8D-1 0.00000 -0.01097 0.00000 0.00000 -0.00119 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00236 0.00000 0.00000 + 43 9D+1 -0.00775 0.00000 0.00000 -0.00084 0.00000 + 44 9D-1 0.00000 -0.00775 0.00000 0.00000 -0.00084 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00299 0.00000 0.00000 + 48 2S 0.00000 0.00000 0.01611 0.00000 0.00000 + 49 3S 0.00000 0.00000 0.00379 0.00000 0.00000 + 50 4PX 0.00516 0.00000 0.00000 0.00056 0.00000 + 51 4PY 0.00000 0.00516 0.00000 0.00000 0.00056 + 52 4PZ 0.00000 0.00000 -0.00159 0.00000 0.00000 + 53 5PX -0.00573 0.00000 0.00000 -0.00062 0.00000 + 54 5PY 0.00000 -0.00573 0.00000 0.00000 -0.00062 + 55 5PZ 0.00000 0.00000 0.00345 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00138 + 37 8D 0 0.00131 0.00148 + 38 8D+1 0.00000 0.00000 0.00135 + 39 8D-1 0.00000 0.00000 0.00000 0.00135 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00105 -0.00092 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00096 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00096 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00527 -0.00268 0.00000 0.00000 0.00000 + 48 2S -0.00843 -0.00701 0.00000 0.00000 0.00000 + 49 3S -0.00121 -0.00113 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 -0.00064 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 -0.00064 0.00000 + 52 4PZ -0.00017 0.00014 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00071 0.00000 + 55 5PZ -0.00257 -0.00211 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00094 + 43 9D+1 0.00000 0.00000 0.00068 + 44 9D-1 0.00000 0.00000 0.00000 0.00068 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00876 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00806 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00113 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 -0.00045 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 -0.00045 0.00000 + 52 4PZ 0.00000 0.00061 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00050 0.00000 + 55 5PZ 0.00000 0.00223 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.18000 + 48 2S 0.00000 0.08844 0.07177 + 49 3S 0.00000 0.01180 0.00992 0.00143 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00030 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.01688 0.00678 0.00085 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00033 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.01914 0.01926 0.00262 0.00000 + 51 52 53 54 55 + 51 4PY 0.00030 + 52 4PZ 0.00000 0.00169 + 53 5PX 0.00000 0.00000 0.00037 + 54 5PY -0.00033 0.00000 0.00000 0.00037 + 55 5PZ 0.00000 0.00132 0.00000 0.00000 0.00556 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06881 + 2 2S -0.02444 0.32466 + 3 3S -0.02668 0.19857 0.23330 + 4 4S -0.00243 0.02094 0.06850 0.07045 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.32085 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08747 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00149 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.00132 -0.00214 -0.00047 0.00000 + 25 2S -0.00102 0.01563 0.02753 0.00787 0.00000 + 26 3S -0.00072 -0.00544 -0.02132 -0.02684 0.00000 + 27 4S 0.00234 -0.03091 -0.08036 -0.07185 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.04954 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00579 0.07334 0.05577 0.00786 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.07559 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00777 0.05927 0.05693 0.01123 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00439 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00056 -0.00564 -0.01075 -0.00509 0.00000 + 37 8D 0 -0.00117 0.00613 0.00199 0.00008 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00846 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00005 -0.00233 -0.00314 -0.00041 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00999 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00574 0.06968 0.02385 -0.03127 0.00000 + 48 2S 0.00291 -0.00294 -0.05949 -0.06611 0.00000 + 49 3S 0.00029 -0.00105 -0.00771 -0.01216 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00328 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ -0.00171 0.01042 0.00286 -0.00031 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00486 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00193 -0.00735 -0.01698 -0.00627 0.00000 + 6 7 8 9 10 + 6 5PY 0.32085 + 7 5PZ 0.00000 0.45711 + 8 6PX 0.00000 0.00000 0.08465 + 9 6PY 0.08747 0.00000 0.00000 0.08465 + 10 6PZ 0.00000 0.01508 0.00000 0.00000 0.01936 + 11 7PX 0.00000 0.00000 0.00301 0.00000 0.00000 + 12 7PY 0.00149 0.00000 0.00000 0.00301 0.00000 + 13 7PZ 0.00000 0.00041 0.00000 0.00000 0.00112 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.00468 0.00000 0.00000 0.00618 + 25 2S 0.00000 0.04988 0.00000 0.00000 -0.03230 + 26 3S 0.00000 -0.00693 0.00000 0.00000 -0.05525 + 27 4S 0.00000 -0.01748 0.00000 0.00000 -0.00613 + 28 5PX 0.00000 0.00000 0.03716 0.00000 0.00000 + 29 5PY 0.04954 0.00000 0.00000 0.03716 0.00000 + 30 5PZ 0.00000 0.11922 0.00000 0.00000 0.00148 + 31 6PX 0.00000 0.00000 0.07697 0.00000 0.00000 + 32 6PY 0.07559 0.00000 0.00000 0.07697 0.00000 + 33 6PZ 0.00000 0.01489 0.00000 0.00000 -0.00170 + 34 7PX 0.00000 0.00000 0.00815 0.00000 0.00000 + 35 7PY 0.00439 0.00000 0.00000 0.00815 0.00000 + 36 7PZ 0.00000 0.00260 0.00000 0.00000 -0.00052 + 37 8D 0 0.00000 0.00671 0.00000 0.00000 0.00002 + 38 8D+1 0.00000 0.00000 0.00229 0.00000 0.00000 + 39 8D-1 0.00846 0.00000 0.00000 0.00229 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00324 0.00000 0.00000 0.00021 + 43 9D+1 0.00000 0.00000 0.00546 0.00000 0.00000 + 44 9D-1 0.00999 0.00000 0.00000 0.00546 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.12763 0.00000 0.00000 0.02893 + 48 2S 0.00000 0.05248 0.00000 0.00000 0.00502 + 49 3S 0.00000 0.00121 0.00000 0.00000 0.00029 + 50 4PX 0.00000 0.00000 0.00213 0.00000 0.00000 + 51 4PY 0.00328 0.00000 0.00000 0.00213 0.00000 + 52 4PZ 0.00000 0.00961 0.00000 0.00000 0.00003 + 53 5PX 0.00000 0.00000 -0.00587 0.00000 0.00000 + 54 5PY -0.00486 0.00000 0.00000 -0.00587 0.00000 + 55 5PZ 0.00000 -0.00151 0.00000 0.00000 0.00035 + 11 12 13 14 15 + 11 7PX 0.00030 + 12 7PY 0.00000 0.00030 + 13 7PZ 0.00000 0.00000 0.00038 + 14 8D 0 0.00000 0.00000 0.00000 0.00160 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00323 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00055 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00112 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00023 -0.00178 0.00000 + 25 2S 0.00000 0.00000 -0.00212 0.00749 0.00000 + 26 3S 0.00000 0.00000 -0.00588 0.00319 0.00000 + 27 4S 0.00000 0.00000 -0.00200 -0.00008 0.00000 + 28 5PX 0.00087 0.00000 0.00000 0.00000 0.01178 + 29 5PY 0.00000 0.00087 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00058 0.00257 0.00000 + 31 6PX 0.00278 0.00000 0.00000 0.00000 0.00810 + 32 6PY 0.00000 0.00278 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00143 -0.00019 0.00000 + 34 7PX 0.00068 0.00000 0.00000 0.00000 0.00016 + 35 7PY 0.00000 0.00068 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00004 0.00008 0.00000 + 37 8D 0 0.00000 0.00000 -0.00001 0.00002 0.00000 + 38 8D+1 0.00002 0.00000 0.00000 0.00000 0.00123 + 39 8D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00001 0.00006 0.00000 + 43 9D+1 0.00007 0.00000 0.00000 0.00000 0.00038 + 44 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00018 0.00343 0.00000 + 48 2S 0.00000 0.00000 0.00007 -0.00034 0.00000 + 49 3S 0.00000 0.00000 0.00007 0.00000 0.00000 + 50 4PX 0.00005 0.00000 0.00000 0.00000 -0.00065 + 51 4PY 0.00000 0.00005 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00017 0.00000 + 53 5PX -0.00026 0.00000 0.00000 0.00000 0.00035 + 54 5PY 0.00000 -0.00026 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00010 0.00031 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00323 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00090 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00153 + 21 9D-1 -0.00112 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00113 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00498 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00534 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00011 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00720 + 29 5PY 0.01178 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.01037 + 32 6PY 0.00810 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00044 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00050 + 35 7PY 0.00016 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 + 39 8D-1 0.00123 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00012 + 44 9D-1 0.00038 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 -0.00442 0.00000 + 48 2S 0.00000 0.00000 0.00000 -0.00019 0.00000 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00037 + 51 4PY -0.00065 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00027 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00060 + 54 5PY 0.00035 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 -0.00027 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00153 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 2.08509 + 25 2S 0.00000 0.00000 0.00000 -0.03525 0.42037 + 26 3S 0.00000 0.00000 0.00000 -0.04811 0.38557 + 27 4S 0.00000 0.00000 0.00000 -0.00144 0.01082 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00720 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.01037 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00050 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00012 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00029 + 48 2S 0.00000 0.00000 0.00000 0.00102 -0.01102 + 49 3S 0.00000 0.00000 0.00000 0.00014 -0.00169 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00037 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY -0.00060 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00098 -0.00942 + 26 27 28 29 30 + 26 3S 0.66378 + 27 4S 0.10086 0.10871 + 28 5PX 0.00000 0.00000 0.37004 + 29 5PY 0.00000 0.00000 0.00000 0.37004 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.58372 + 31 6PX 0.00000 0.00000 0.13384 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.13384 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.11884 + 34 7PX 0.00000 0.00000 0.00398 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00398 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00403 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00144 0.01468 0.00000 0.00000 -0.00095 + 48 2S -0.00969 0.03883 0.00000 0.00000 -0.01121 + 49 3S 0.00055 0.00924 0.00000 0.00000 -0.00086 + 50 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 52 4PZ -0.00004 0.00026 0.00000 0.00000 0.00002 + 53 5PX 0.00000 0.00000 -0.00071 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00071 0.00000 + 55 5PZ -0.01084 0.00873 0.00000 0.00000 -0.00580 + 31 32 33 34 35 + 31 6PX 0.17755 + 32 6PY 0.00000 0.17755 + 33 6PZ 0.00000 0.00000 0.09967 + 34 7PX 0.01126 0.00000 0.00000 0.00210 + 35 7PY 0.00000 0.01126 0.00000 0.00000 0.00210 + 36 7PZ 0.00000 0.00000 -0.00418 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.00096 0.00000 0.00000 + 48 2S 0.00000 0.00000 -0.01073 0.00000 0.00000 + 49 3S 0.00000 0.00000 -0.00118 0.00000 0.00000 + 50 4PX 0.00035 0.00000 0.00000 0.00009 0.00000 + 51 4PY 0.00000 0.00035 0.00000 0.00000 0.00009 + 52 4PZ 0.00000 0.00000 0.00053 0.00000 0.00000 + 53 5PX -0.00239 0.00000 0.00000 -0.00048 0.00000 + 54 5PY 0.00000 -0.00239 0.00000 0.00000 -0.00048 + 55 5PZ 0.00000 0.00000 -0.00290 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00276 + 37 8D 0 0.00000 0.00296 + 38 8D+1 0.00000 0.00000 0.00271 + 39 8D-1 0.00000 0.00000 0.00000 0.00271 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00095 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00099 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00099 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00351 -0.00011 0.00000 0.00000 0.00000 + 48 2S 0.01045 -0.00067 0.00000 0.00000 0.00000 + 49 3S 0.00110 -0.00001 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 52 4PZ 0.00002 0.00001 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000 + 55 5PZ 0.00081 -0.00031 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00188 + 43 9D+1 0.00000 0.00000 0.00135 + 44 9D-1 0.00000 0.00000 0.00000 0.00135 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00413 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00414 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00009 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 52 4PZ 0.00000 0.00028 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 55 5PZ 0.00000 0.00084 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.36000 + 48 2S 0.00000 0.12114 0.14354 + 49 3S 0.00000 0.00717 0.01404 0.00285 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00060 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 4PY 0.00060 + 52 4PZ 0.00000 0.00338 + 53 5PX 0.00000 0.00000 0.00074 + 54 5PY -0.00031 0.00000 0.00000 0.00074 + 55 5PZ 0.00000 0.00123 0.00000 0.00000 0.01112 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99932 0.99966 0.99966 0.00000 + 2 2S 0.69722 0.34861 0.34861 0.00000 + 3 3S 0.44073 0.22037 0.22037 0.00000 + 4 4S -0.03628 -0.01814 -0.01814 0.00000 + 5 5PX 0.55620 0.27810 0.27810 0.00000 + 6 5PY 0.55620 0.27810 0.27810 0.00000 + 7 5PZ 0.82946 0.41473 0.41473 0.00000 + 8 6PX 0.30143 0.15071 0.15071 0.00000 + 9 6PY 0.30143 0.15071 0.15071 0.00000 + 10 6PZ -0.01784 -0.00892 -0.00892 0.00000 + 11 7PX 0.00900 0.00450 0.00450 0.00000 + 12 7PY 0.00900 0.00450 0.00450 0.00000 + 13 7PZ -0.00940 -0.00470 -0.00470 0.00000 + 14 8D 0 0.01598 0.00799 0.00799 0.00000 + 15 8D+1 0.02345 0.01173 0.01173 0.00000 + 16 8D-1 0.02345 0.01173 0.01173 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01413 -0.00707 -0.00707 0.00000 + 20 9D+1 -0.01784 -0.00892 -0.00892 0.00000 + 21 9D-1 -0.01784 -0.00892 -0.00892 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 1.99959 0.99979 0.99979 0.00000 + 25 2S 0.82705 0.41352 0.41352 0.00000 + 26 3S 0.95900 0.47950 0.47950 0.00000 + 27 4S 0.08412 0.04206 0.04206 0.00000 + 28 5PX 0.59932 0.29966 0.29966 0.00000 + 29 5PY 0.59932 0.29966 0.29966 0.00000 + 30 5PZ 0.93363 0.46682 0.46682 0.00000 + 31 6PX 0.47369 0.23684 0.23684 0.00000 + 32 6PY 0.47369 0.23684 0.23684 0.00000 + 33 6PZ 0.32986 0.16493 0.16493 0.00000 + 34 7PX 0.02983 0.01491 0.01491 0.00000 + 35 7PY 0.02983 0.01491 0.01491 0.00000 + 36 7PZ -0.00843 -0.00422 -0.00422 0.00000 + 37 8D 0 0.01470 0.00735 0.00735 0.00000 + 38 8D+1 0.01555 0.00777 0.00777 0.00000 + 39 8D-1 0.01555 0.00777 0.00777 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00799 0.00400 0.00400 0.00000 + 43 9D+1 0.01815 0.00907 0.00907 0.00000 + 44 9D-1 0.01815 0.00907 0.00907 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.72203 0.36101 0.36101 0.00000 + 48 2S 0.22125 0.11063 0.11063 0.00000 + 49 3S 0.01236 0.00618 0.00618 0.00000 + 50 4PX 0.00601 0.00300 0.00300 0.00000 + 51 4PY 0.00601 0.00300 0.00300 0.00000 + 52 4PZ 0.02702 0.01351 0.01351 0.00000 + 53 5PX -0.01478 -0.00739 -0.00739 0.00000 + 54 5PY -0.01478 -0.00739 -0.00739 0.00000 + 55 5PZ -0.03524 -0.01762 -0.01762 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.862137 0.683280 0.104144 + 2 N 0.683280 6.721026 0.016255 + 3 H 0.104144 0.016255 0.809477 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.350438 0.000000 + 2 N -0.420562 0.000000 + 3 H 0.070123 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.420562 0.000000 + 2 N -0.420562 0.000000 + Electronic spatial extent (au): = 49.6958 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -3.2965 Tot= 3.2965 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.9833 YY= -11.9833 ZZ= -9.6015 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7939 YY= -0.7939 ZZ= 1.5878 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -8.1498 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4493 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.4493 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.5442 YYYY= -12.5442 ZZZZ= -35.2467 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.1814 XXZZ= -9.2240 YYZZ= -9.2240 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.394391696004D+01 E-N=-2.652331350688D+02 KE= 9.266137766441D+01 + Symmetry A1 KE= 8.730642528539D+01 + Symmetry A2 KE=-6.704573872383D-52 + Symmetry B1 KE= 2.677476189512D+00 + Symmetry B2 KE= 2.677476189512D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.610891 22.132359 + 2 O -11.303111 16.023828 + 3 O -1.242415 2.261247 + 4 O -0.812557 1.285816 + 5 O -0.582043 1.949963 + 6 O -0.497316 1.338738 + 7 O -0.497316 1.338738 + 8 V 0.028889 0.078994 + 9 V 0.082469 0.151299 + 10 V 0.084263 0.249088 + 11 V 0.084263 0.249088 + 12 V 0.157163 0.274471 + 13 V 0.160758 0.583094 + 14 V 0.160758 0.583094 + 15 V 0.181863 0.316812 + 16 V 0.245799 0.854864 + 17 V 0.245799 0.854864 + 18 V 0.270489 0.699029 + 19 V 0.339172 0.568304 + 20 V 0.414361 0.723850 + 21 V 0.414361 0.723850 + 22 V 0.431659 0.523464 + 23 V 0.431659 0.523464 + 24 V 0.497988 0.798555 + 25 V 0.573657 1.111020 + 26 V 0.653503 1.010653 + 27 V 0.653503 1.010653 + 28 V 0.763873 1.218966 + 29 V 0.820763 0.911594 + 30 V 0.820763 0.911594 + 31 V 0.821719 1.295584 + 32 V 0.821719 1.295584 + 33 V 0.871700 1.806502 + 34 V 1.000425 2.100568 + 35 V 1.000425 2.100568 + 36 V 1.095375 1.963455 + 37 V 1.303769 3.118700 + 38 V 1.519358 2.717162 + 39 V 1.589994 2.384138 + 40 V 1.589994 2.384138 + 41 V 1.635635 2.196517 + 42 V 1.635635 2.196517 + 43 V 1.686253 3.309100 + 44 V 1.686253 3.309100 + 45 V 1.902585 3.069334 + 46 V 2.225713 2.864343 + 47 V 2.225713 2.864343 + 48 V 2.343656 3.452068 + 49 V 2.582402 3.383551 + 50 V 2.582402 3.383551 + 51 V 2.623483 4.002348 + 52 V 2.965534 3.861548 + 53 V 2.965534 3.861548 + 54 V 3.420444 5.252858 + 55 V 3.739799 6.207534 + Total kinetic energy from orbitals= 9.266137766441D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:59:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H1N1\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,1\C\N,1,1.15174191\X,1,1.,2,90.\H,1,1.06658792,3,90.,2,180. + ,0\\Version=ES64L-G09RevD.01\State=1-SG\HF=-92.8876115\MP2=-93.1868731 + \MP3=-93.1889045\PUHF=-92.8876115\PMP2-0=-93.1868731\MP4SDQ=-93.195091 + \CCSD=-93.1947955\CCSD(T)=-93.2081993\RMSD=5.466e-09\PG=C*V [C*(H1C1N1 + )]\\@ + + + IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE + WOULD HAVE SCHEDULED IT FOR A LATER HOUR. + Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. + File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:59:02 2019. diff --git a/G09/Small_core/Molecules/avdz/HCN.xyz b/G09/Small_core/Molecules/avdz/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Small_core/Molecules/avdz/HCO.inp b/G09/Small_core/Molecules/avdz/HCO.inp new file mode 100644 index 0000000..629fe2d --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HCO.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Small_core/Molecules/avdz/HCO.out b/G09/Small_core/Molecules/avdz/HCO.out new file mode 100644 index 0000000..e442b64 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HCO.out @@ -0,0 +1,2671 @@ + Entering Gaussian System, Link 0=g09 + Input=HCO.inp + Output=HCO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7345.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7346. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:59:02 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + O 1 CO + H 1 CH 2 HCO + Variables: + CO 1.17621 + CH 1.1286 + HCO 124.03532 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 + NucSpn= 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:59:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.176211 + 3 1 0 0.935259 0.000000 -0.631679 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.176211 0.000000 + 3 H 1.128595 2.035479 0.000000 + Stoichiometry CHO(2) + Framework group CS[SG(CHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.062351 0.585200 0.000000 + 2 8 0 0.062351 -0.591010 0.000000 + 3 1 0 -0.872908 1.216880 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 + Leave Link 202 at Fri Apr 5 15:59:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 57 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.117825528522 1.105868501355 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.117825528522 1.105868501355 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.117825528522 1.105868501355 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.117825528522 1.105868501355 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.117825528522 1.105868501355 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.117825528522 -1.116847539523 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.117825528522 -1.116847539523 0.000000000000 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.117825528522 -1.116847539523 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.117825528522 -1.116847539523 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.117825528522 -1.116847539523 0.000000000000 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.117825528522 -1.116847539523 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.117825528522 -1.116847539523 0.000000000000 + 0.3320000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 -1.649557399306 2.299569308049 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 -1.649557399306 2.299569308049 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 -1.649557399306 2.299569308049 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 -1.649557399306 2.299569308049 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 -1.649557399306 2.299569308049 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + There are 43 symmetry adapted cartesian basis functions of A' symmetry. + There are 16 symmetry adapted cartesian basis functions of A" symmetry. + There are 39 symmetry adapted basis functions of A' symmetry. + There are 16 symmetry adapted basis functions of A" symmetry. + 55 basis functions, 97 primitive gaussians, 59 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 26.4883024281 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:59:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 55 RedAO= T EigKep= 1.44D-03 NBF= 39 16 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 + Leave Link 302 at Fri Apr 5 15:59:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:59:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.260703954233 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A") (A') (A') + The electronic state of the initial guess is 2-A'. + Leave Link 401 at Fri Apr 5 15:59:03 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2110473. + IVT= 29812 IEndB= 29812 NGot= 33554432 MDV= 32290854 + LenX= 32290854 LenY= 32286932 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.224164303914 + DIIS: error= 2.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.224164303914 IErMin= 1 ErrMin= 2.54D-02 + ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-02 BMatP= 6.96D-02 + IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.133 Goal= None Shift= 0.000 + GapD= 0.133 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.78D-03 MaxDP=8.20D-02 OVMax= 7.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -113.241272236186 Delta-E= -0.017107932272 Rises=F Damp=T + DIIS: error= 1.71D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.241272236186 IErMin= 2 ErrMin= 1.71D-02 + ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 6.96D-02 + IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 + Coeff-Com: -0.468D+00 0.147D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.388D+00 0.139D+01 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=4.31D-03 MaxDP=4.93D-02 DE=-1.71D-02 OVMax= 7.51D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.257339533618 Delta-E= -0.016067297431 Rises=F Damp=F + DIIS: error= 8.86D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.257339533618 IErMin= 3 ErrMin= 8.86D-03 + ErrMax= 8.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-03 BMatP= 1.40D-02 + IDIUse=3 WtCom= 9.11D-01 WtEn= 8.86D-02 + Coeff-Com: -0.356D+00 0.670D+00 0.686D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.324D+00 0.611D+00 0.713D+00 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=2.87D-03 MaxDP=4.71D-02 DE=-1.61D-02 OVMax= 4.99D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.260987494496 Delta-E= -0.003647960878 Rises=F Damp=F + DIIS: error= 1.01D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.260987494496 IErMin= 4 ErrMin= 1.01D-03 + ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.68D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 + Coeff-Com: -0.735D-01 0.122D+00 0.112D+00 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.728D-01 0.121D+00 0.110D+00 0.841D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=2.09D-03 MaxDP=3.66D-02 DE=-3.65D-03 OVMax= 2.22D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -113.261274526696 Delta-E= -0.000287032200 Rises=F Damp=F + DIIS: error= 1.05D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.261274526696 IErMin= 4 ErrMin= 1.01D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-05 BMatP= 1.03D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 + Coeff-Com: 0.260D-01-0.429D-01-0.174D+00 0.164D+00 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.257D-01-0.424D-01-0.172D+00 0.163D+00 0.103D+01 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=1.79D-03 MaxDP=3.07D-02 DE=-2.87D-04 OVMax= 1.81D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -113.261449714086 Delta-E= -0.000175187390 Rises=F Damp=F + DIIS: error= 6.31D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.261449714086 IErMin= 6 ErrMin= 6.31D-04 + ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 8.77D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03 + Coeff-Com: 0.216D-01-0.339D-01-0.133D+00 0.223D-01 0.500D+00 0.622D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.214D-01-0.337D-01-0.132D+00 0.221D-01 0.497D+00 0.625D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=9.91D-04 MaxDP=1.84D-02 DE=-1.75D-04 OVMax= 8.73D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -113.261502475914 Delta-E= -0.000052761828 Rises=F Damp=F + DIIS: error= 4.54D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.261502475914 IErMin= 7 ErrMin= 4.54D-04 + ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 2.28D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 + Coeff-Com: 0.178D-02-0.160D-02-0.315D-01 0.564D-01-0.983D-01 0.272D-01 + Coeff-Com: 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.178D-02-0.159D-02-0.313D-01 0.562D-01-0.979D-01 0.271D-01 + Coeff: 0.105D+01 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=2.64D-04 MaxDP=4.66D-03 DE=-5.28D-05 OVMax= 3.01D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -113.261532148321 Delta-E= -0.000029672407 Rises=F Damp=F + DIIS: error= 3.07D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.261532148321 IErMin= 8 ErrMin= 3.07D-04 + ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 7.91D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 + Coeff-Com: 0.117D-02-0.158D-02-0.722D-02 0.216D-01-0.592D-01-0.245D+00 + Coeff-Com: -0.157D+00 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.117D-02-0.158D-02-0.720D-02 0.215D-01-0.590D-01-0.245D+00 + Coeff: -0.156D+00 0.145D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=2.15D-03 DE=-2.97D-05 OVMax= 2.18D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -113.261549689211 Delta-E= -0.000017540890 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.261549689211 IErMin= 9 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.09D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: 0.249D-02-0.445D-02-0.417D-02-0.203D-01 0.969D-01 0.233D-02 + Coeff-Com: -0.525D+00 0.494D-01 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.248D-02-0.445D-02-0.416D-02-0.203D-01 0.968D-01 0.233D-02 + Coeff: -0.524D+00 0.493D-01 0.140D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=6.93D-05 MaxDP=1.50D-03 DE=-1.75D-05 OVMax= 1.49D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -113.261553084611 Delta-E= -0.000003395399 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.261553084611 IErMin=10 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 3.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01 + Coeff-Com: 0.448D-01-0.299D+00 0.501D-01 0.111D+01 + Coeff: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01 + Coeff: 0.448D-01-0.299D+00 0.501D-01 0.111D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.14D-05 MaxDP=3.42D-04 DE=-3.40D-06 OVMax= 3.11D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -113.261553201268 Delta-E= -0.000000116657 Rises=F Damp=F + DIIS: error= 5.53D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.261553201268 IErMin=11 ErrMin= 5.53D-06 + ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 6.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03 + Coeff-Com: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01 + Coeff: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03 + Coeff: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=9.14D-06 MaxDP=1.54D-04 DE=-1.17D-07 OVMax= 8.22D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -113.261553208520 Delta-E= -0.000000007252 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -113.261553208520 IErMin=12 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 2.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02 + Coeff-Com: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00 + Coeff: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02 + Coeff: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.07D-06 MaxDP=5.43D-05 DE=-7.25D-09 OVMax= 3.37D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -113.261553209001 Delta-E= -0.000000000481 Rises=F Damp=F + DIIS: error= 7.10D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -113.261553209001 IErMin=13 ErrMin= 7.10D-07 + ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 2.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03 + Coeff-Com: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00 + Coeff-Com: 0.939D+00 + Coeff: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03 + Coeff: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00 + Coeff: 0.939D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=2.01D-05 DE=-4.81D-10 OVMax= 1.33D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -113.261553209058 Delta-E= -0.000000000056 Rises=F Damp=F + DIIS: error= 2.76D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -113.261553209058 IErMin=14 ErrMin= 2.76D-07 + ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-12 BMatP= 3.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03 + Coeff-Com: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01 + Coeff-Com: 0.266D+00 0.826D+00 + Coeff: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03 + Coeff: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01 + Coeff: 0.266D+00 0.826D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=5.36D-07 MaxDP=9.54D-06 DE=-5.63D-11 OVMax= 5.12D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -113.261553209072 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.01D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -113.261553209072 IErMin=15 ErrMin= 1.01D-07 + ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 7.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04 + Coeff-Com: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01 + Coeff-Com: -0.514D-01 0.103D+00 0.965D+00 + Coeff: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04 + Coeff: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01 + Coeff: -0.514D-01 0.103D+00 0.965D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=2.38D-06 DE=-1.46D-11 OVMax= 1.10D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -113.261553209074 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.30D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -113.261553209074 IErMin=16 ErrMin= 3.30D-08 + ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-14 BMatP= 7.87D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05 + Coeff-Com: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02 + Coeff-Com: -0.176D-01-0.653D-01-0.588D-01 0.114D+01 + Coeff: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05 + Coeff: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02 + Coeff: -0.176D-01-0.653D-01-0.588D-01 0.114D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=3.49D-07 DE=-1.76D-12 OVMax= 3.11D-07 + + Cycle 17 Pass 1 IDiag 1: + E= -113.261553209074 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.22D-09 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -113.261553209074 IErMin=17 ErrMin= 3.22D-09 + ErrMax= 3.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-16 BMatP= 6.44D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.67D-15 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.81D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04 + Coeff-Com: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02 + Coeff-Com: -0.537D-01-0.253D-01 0.108D+01 + Coeff: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04 + Coeff: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02 + Coeff: -0.537D-01-0.253D-01 0.108D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.91D-09 MaxDP=6.90D-08 DE=-3.98D-13 OVMax= 4.33D-08 + + SCF Done: E(ROHF) = -113.261553209 A.U. after 17 cycles + NFock= 17 Conv=0.39D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.130611042765D+02 PE=-3.199274725353D+02 EE= 6.711651262166D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 15:59:04 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 55 + NBasis= 55 NAE= 8 NBE= 7 NFC= 0 NFV= 0 + NROrb= 55 NOA= 8 NOB= 7 NVA= 47 NVB= 48 + + **** Warning!!: The largest alpha MO coefficient is 0.10070120D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10022408D+02 + + Singles contribution to E2= -0.3099131986D-02 + Leave Link 801 at Fri Apr 5 15:59:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33323245 + LASXX= 307507 LTotXX= 307507 LenRXX= 307507 + LTotAB= 335344 MaxLAS= 778800 LenRXY= 778800 + NonZer= 815760 LenScr= 1769472 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2855779 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33323245 + LASXX= 272751 LTotXX= 272751 LenRXX= 681450 + LTotAB= 214200 MaxLAS= 681450 LenRXY= 214200 + NonZer= 713790 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2468514 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1289654308D-01 E2= -0.4261961288D-01 + alpha-beta T2 = 0.7455908993D-01 E2= -0.2336759555D+00 + beta-beta T2 = 0.1448097939D-01 E2= -0.4187301715D-01 + ANorm= 0.1050727638D+01 + E2 = -0.3212677175D+00 EUMP2 = -0.11358282092661D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.11326155321D+03 E(PMP2)= -0.11358282093D+03 + Leave Link 804 at Fri Apr 5 15:59:05 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2055101. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.53804321D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.8338007D-02 conv= 1.00D-05. + RLE energy= -0.3157295630 + E3= 0.18056250D-03 EROMP3= -0.11358264036D+03 + E4(SDQ)= -0.10332804D-01 ROMP4(SDQ)= -0.11359297317D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31562993 E(Corr)= -113.57718314 + NORM(A)= 0.10484508D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 4.1306663D-01 conv= 1.00D-05. + RLE energy= -0.3155970170 + DE(Corr)= -0.31457775 E(CORR)= -113.57613096 Delta= 1.05D-03 + NORM(A)= 0.10483645D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.3585973D-01 conv= 1.00D-05. + RLE energy= -0.3212858403 + DE(Corr)= -0.31712860 E(CORR)= -113.57868181 Delta=-2.55D-03 + NORM(A)= 0.10516759D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.3336567D-01 conv= 1.00D-05. + RLE energy= -0.3362127101 + DE(Corr)= -0.32076382 E(CORR)= -113.58231703 Delta=-3.64D-03 + NORM(A)= 0.10761803D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.1550604D-01 conv= 1.00D-05. + RLE energy= -0.3290570077 + DE(Corr)= -0.33743067 E(CORR)= -113.59898388 Delta=-1.67D-02 + NORM(A)= 0.10621848D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.8031003D-02 conv= 1.00D-05. + RLE energy= -0.3299061460 + DE(Corr)= -0.32879472 E(CORR)= -113.59034793 Delta= 8.64D-03 + NORM(A)= 0.10643054D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 4.3316550D-03 conv= 1.00D-05. + RLE energy= -0.3298871053 + DE(Corr)= -0.32991179 E(CORR)= -113.59146500 Delta=-1.12D-03 + NORM(A)= 0.10644288D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.3319560D-03 conv= 1.00D-05. + RLE energy= -0.3299003553 + DE(Corr)= -0.32991356 E(CORR)= -113.59146677 Delta=-1.77D-06 + NORM(A)= 0.10644326D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1129698D-03 conv= 1.00D-05. + RLE energy= -0.3299013696 + DE(Corr)= -0.32989254 E(CORR)= -113.59144575 Delta= 2.10D-05 + NORM(A)= 0.10644504D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.6812735D-04 conv= 1.00D-05. + RLE energy= -0.3298996712 + DE(Corr)= -0.32990208 E(CORR)= -113.59145529 Delta=-9.55D-06 + NORM(A)= 0.10644440D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.6732613D-04 conv= 1.00D-05. + RLE energy= -0.3299001939 + DE(Corr)= -0.32989933 E(CORR)= -113.59145254 Delta= 2.75D-06 + NORM(A)= 0.10644449D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 7.4017655D-05 conv= 1.00D-05. + RLE energy= -0.3299007994 + DE(Corr)= -0.32990067 E(CORR)= -113.59145388 Delta=-1.34D-06 + NORM(A)= 0.10644456D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.5528064D-05 conv= 1.00D-05. + RLE energy= -0.3299009968 + DE(Corr)= -0.32990072 E(CORR)= -113.59145393 Delta=-4.23D-08 + NORM(A)= 0.10644468D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.8183736D-05 conv= 1.00D-05. + RLE energy= -0.3299009991 + DE(Corr)= -0.32990098 E(CORR)= -113.59145418 Delta=-2.59D-07 + NORM(A)= 0.10644474D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 9.0463494D-06 conv= 1.00D-05. + RLE energy= -0.3299011674 + DE(Corr)= -0.32990112 E(CORR)= -113.59145433 Delta=-1.44D-07 + NORM(A)= 0.10644477D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.0181975D-06 conv= 1.00D-05. + RLE energy= -0.3299011075 + DE(Corr)= -0.32990110 E(CORR)= -113.59145431 Delta= 1.72D-08 + NORM(A)= 0.10644479D+01 + CI/CC converged in 16 iterations to DelEn= 1.72D-08 Conv= 1.00D-07 ErrA1= 5.02D-06 Conv= 1.00D-05 + Largest amplitude= 8.17D-02 + Time for triples= 13.55 seconds. + T4(CCSD)= -0.14489412D-01 + T5(CCSD)= 0.18171753D-02 + CCSD(T)= -0.11360412655D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 28.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A") (A') (A') + The electronic state is 2-A'. + Alpha occ. eigenvalues -- -20.62852 -11.37094 -1.46626 -0.85791 -0.71016 + Alpha occ. eigenvalues -- -0.64624 -0.58310 -0.38088 + Alpha virt. eigenvalues -- 0.03444 0.06784 0.08913 0.09907 0.14785 + Alpha virt. eigenvalues -- 0.16131 0.21996 0.24819 0.25800 0.28658 + Alpha virt. eigenvalues -- 0.33053 0.36345 0.41852 0.47144 0.51039 + Alpha virt. eigenvalues -- 0.51610 0.58240 0.62224 0.65448 0.71557 + Alpha virt. eigenvalues -- 0.79054 0.85219 0.90867 0.97850 1.13725 + Alpha virt. eigenvalues -- 1.15584 1.21563 1.21815 1.40185 1.51290 + Alpha virt. eigenvalues -- 1.54692 1.66366 1.66410 1.79810 1.88095 + Alpha virt. eigenvalues -- 1.95952 2.13632 2.15669 2.18488 2.36466 + Alpha virt. eigenvalues -- 2.71057 3.10393 3.61545 3.61853 3.71001 + Alpha virt. eigenvalues -- 3.76921 4.04827 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.62852 -11.37094 -1.46626 -0.85791 -0.71016 + 1 1 C 1S 0.00016 0.99782 -0.10471 -0.14588 -0.00727 + 2 2S 0.00056 0.01988 0.21824 0.32640 0.03937 + 3 3S 0.00622 -0.01459 0.10460 0.23998 0.07335 + 4 4S 0.00249 -0.00311 0.01100 -0.00060 0.05996 + 5 5PX -0.00014 -0.00112 -0.00418 -0.15127 0.19581 + 6 5PY -0.00034 -0.00202 -0.20264 0.07079 -0.34389 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00048 0.00489 -0.01674 -0.01954 0.01674 + 9 6PY -0.00488 -0.00348 0.01321 0.02371 -0.06504 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00011 0.00088 -0.00528 -0.00009 -0.00966 + 12 7PY -0.00022 -0.00050 0.00261 -0.00504 -0.00277 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00017 -0.00090 -0.01761 -0.00843 -0.00945 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00051 -0.00071 -0.03794 0.00078 -0.03429 + 18 8D-2 -0.00017 -0.00054 0.00491 -0.00424 -0.00107 + 19 9D 0 -0.00077 0.00105 0.00834 0.00187 0.00082 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00165 0.00039 0.01966 -0.01287 0.01910 + 23 9D-2 0.00005 0.00114 0.00065 -0.00166 0.00632 + 24 2 O 1S 0.99729 -0.00046 -0.19802 0.09051 0.05425 + 25 2S 0.01672 0.00078 0.41415 -0.20335 -0.12163 + 26 3S -0.01021 -0.00176 0.39435 -0.30557 -0.25315 + 27 4S -0.00406 -0.00041 -0.00471 -0.06503 -0.10889 + 28 5PX 0.00001 0.00001 -0.00534 -0.07104 0.16381 + 29 5PY 0.00185 0.00058 0.14636 0.26627 0.43921 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX -0.00014 -0.00009 0.00004 -0.04221 0.11085 + 32 6PY -0.00341 -0.00277 0.02612 0.13642 0.19635 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00009 -0.00001 0.00070 0.00310 0.00810 + 35 7PY -0.00075 -0.00013 -0.01248 -0.00414 -0.00167 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.00026 -0.00019 -0.00975 -0.00505 -0.01050 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00023 -0.00039 -0.01724 -0.01015 -0.01907 + 41 8D-2 -0.00003 -0.00003 -0.00040 -0.00559 0.00961 + 42 9D 0 0.00035 0.00089 0.00603 -0.00454 0.00664 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00060 0.00141 0.01033 -0.00666 0.00802 + 46 9D-2 -0.00008 -0.00021 0.00136 -0.00575 0.01009 + 47 3 H 1S -0.00025 0.00022 0.03256 0.29153 -0.24525 + 48 2S 0.00092 0.01320 -0.04035 0.09375 -0.16082 + 49 3S -0.00059 0.00109 -0.00329 0.00845 -0.01947 + 50 4PX -0.00013 -0.00058 0.00639 0.02480 -0.01779 + 51 4PY 0.00026 0.00023 -0.00847 -0.01600 0.00698 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00001 0.00391 -0.00796 0.00267 -0.02339 + 54 5PY -0.00035 -0.00212 0.01295 -0.01618 0.03177 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O V V + Eigenvalues -- -0.64624 -0.58310 -0.38088 0.03444 0.06784 + 1 1 C 1S 0.00000 -0.05028 -0.08028 -0.02430 0.00000 + 2 2S 0.00000 0.10167 0.20200 0.03627 0.00000 + 3 3S 0.00000 0.19318 0.37210 0.62774 0.00000 + 4 4S 0.00000 -0.01951 0.05795 3.11379 0.00000 + 5 5PX 0.00000 0.18792 0.43531 -0.03864 0.00000 + 6 5PY 0.00000 0.20203 0.22789 0.04785 0.00000 + 7 5PZ 0.30836 0.00000 0.00000 0.00000 0.18471 + 8 6PX 0.00000 0.02602 0.32488 -0.29538 0.00000 + 9 6PY 0.00000 0.09108 0.12132 0.04437 0.00000 + 10 6PZ 0.13662 0.00000 0.00000 0.00000 0.20739 + 11 7PX 0.00000 -0.00837 0.05871 -0.81179 0.00000 + 12 7PY 0.00000 -0.00148 0.00870 0.23361 0.00000 + 13 7PZ -0.00116 0.00000 0.00000 0.00000 1.23694 + 14 8D 0 0.00000 0.00316 0.00942 -0.00067 0.00000 + 15 8D+1 -0.00316 0.00000 0.00000 0.00000 0.00004 + 16 8D-1 -0.04984 0.00000 0.00000 0.00000 0.02971 + 17 8D+2 0.00000 0.01093 0.00654 -0.00347 0.00000 + 18 8D-2 0.00000 -0.05311 0.05521 -0.00174 0.00000 + 19 9D 0 0.00000 -0.00110 0.00147 -0.07115 0.00000 + 20 9D+1 -0.00888 0.00000 0.00000 0.00000 -0.03217 + 21 9D-1 0.01097 0.00000 0.00000 0.00000 -0.00659 + 22 9D+2 0.00000 0.00327 -0.01596 0.00272 0.00000 + 23 9D-2 0.00000 0.00900 0.04623 -0.05014 0.00000 + 24 2 O 1S 0.00000 -0.00171 0.01382 -0.00309 0.00000 + 25 2S 0.00000 0.00266 -0.03276 0.01545 0.00000 + 26 3S 0.00000 0.03526 -0.04708 -0.03613 0.00000 + 27 4S 0.00000 0.05528 0.00946 -0.69046 0.00000 + 28 5PX 0.00000 0.52841 -0.31948 0.01515 0.00000 + 29 5PY 0.00000 -0.13851 -0.08493 -0.02220 0.00000 + 30 5PZ 0.51896 0.00000 0.00000 0.00000 -0.21778 + 31 6PX 0.00000 0.36489 -0.26289 0.01314 0.00000 + 32 6PY 0.00000 -0.06613 -0.05146 -0.06356 0.00000 + 33 6PZ 0.36267 0.00000 0.00000 0.00000 -0.18259 + 34 7PX 0.00000 0.05000 -0.09808 0.15526 0.00000 + 35 7PY 0.00000 0.01055 -0.00446 -0.26275 0.00000 + 36 7PZ 0.04400 0.00000 0.00000 0.00000 -0.60293 + 37 8D 0 0.00000 0.00362 0.00335 -0.00041 0.00000 + 38 8D+1 -0.00035 0.00000 0.00000 0.00000 -0.00098 + 39 8D-1 0.02631 0.00000 0.00000 0.00000 0.00372 + 40 8D+2 0.00000 0.00619 0.00384 -0.00008 0.00000 + 41 8D-2 0.00000 0.01978 0.00429 -0.00216 0.00000 + 42 9D 0 0.00000 -0.00115 -0.00139 0.00719 0.00000 + 43 9D+1 -0.00005 0.00000 0.00000 0.00000 0.00578 + 44 9D-1 0.02803 0.00000 0.00000 0.00000 -0.00660 + 45 9D+2 0.00000 -0.00423 -0.00408 0.00478 0.00000 + 46 9D-2 0.00000 0.01694 0.00335 0.00733 0.00000 + 47 3 H 1S 0.00000 0.09184 -0.23549 0.01582 0.00000 + 48 2S 0.00000 -0.00954 -0.14649 -0.81756 0.00000 + 49 3S 0.00000 0.01029 -0.01058 -3.06077 0.00000 + 50 4PX 0.00000 0.00448 0.00632 0.00707 0.00000 + 51 4PY 0.00000 0.00080 0.01413 -0.00184 0.00000 + 52 4PZ 0.00925 0.00000 0.00000 0.00000 0.01784 + 53 5PX 0.00000 -0.01724 0.00885 -0.17968 0.00000 + 54 5PY 0.00000 0.02923 -0.01151 0.12021 0.00000 + 55 5PZ -0.00914 0.00000 0.00000 0.00000 -0.01079 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.08913 0.09907 0.14785 0.16131 0.21996 + 1 1 C 1S 0.00783 0.01635 0.00000 0.03435 0.01051 + 2 2S -0.01014 -0.01576 0.00000 -0.18004 -0.08259 + 3 3S -0.34664 -0.33692 0.00000 1.60354 -0.01674 + 4 4S -2.05165 -0.39902 0.00000 8.24393 -1.33187 + 5 5PX 0.02134 -0.12962 0.00000 0.06108 0.00179 + 6 5PY 0.02305 -0.03281 0.00000 -0.13051 0.04022 + 7 5PZ 0.00000 0.00000 -0.41879 0.00000 0.00000 + 8 6PX -0.25772 0.17410 0.00000 -0.79750 -0.75357 + 9 6PY 0.72495 -0.42090 0.00000 -0.07841 1.08753 + 10 6PZ 0.00000 0.00000 -0.63496 0.00000 0.00000 + 11 7PX -0.14595 1.76589 0.00000 -1.72265 0.35134 + 12 7PY 1.77537 0.00973 0.00000 0.93654 -0.53852 + 13 7PZ 0.00000 0.00000 0.77311 0.00000 0.00000 + 14 8D 0 0.00371 -0.01254 0.00000 -0.00752 0.02460 + 15 8D+1 0.00000 0.00000 0.01487 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.00962 0.00000 0.00000 + 17 8D+2 0.00313 -0.00316 0.00000 -0.01594 0.05157 + 18 8D-2 0.00556 0.00877 0.00000 0.00473 0.00620 + 19 9D 0 0.03645 0.04543 0.00000 -0.19299 -0.10856 + 20 9D+1 0.00000 0.00000 -0.08758 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.02213 0.00000 0.00000 + 22 9D+2 0.16988 -0.18198 0.00000 0.00301 -0.01899 + 23 9D-2 -0.07469 -0.03468 0.00000 -0.29359 -0.23555 + 24 2 O 1S -0.02807 0.00175 0.00000 0.00882 -0.00828 + 25 2S 0.04811 0.01860 0.00000 0.00146 -0.01312 + 26 3S 0.35890 -0.18159 0.00000 -0.21154 0.24983 + 27 4S 2.97473 -0.46112 0.00000 -2.74830 2.22398 + 28 5PX -0.00913 -0.00555 0.00000 0.01510 0.01647 + 29 5PY -0.02119 0.01409 0.00000 0.04352 -0.07929 + 30 5PZ 0.00000 0.00000 0.22489 0.00000 0.00000 + 31 6PX -0.01567 -0.00214 0.00000 -0.01610 0.01816 + 32 6PY 0.20454 -0.03900 0.00000 -0.14625 0.09263 + 33 6PZ 0.00000 0.00000 0.27595 0.00000 0.00000 + 34 7PX 0.03609 -0.54566 0.00000 0.08192 -0.32735 + 35 7PY 0.41146 -0.27660 0.00000 -1.00361 2.46362 + 36 7PZ 0.00000 0.00000 0.15296 0.00000 0.00000 + 37 8D 0 -0.00207 0.00157 0.00000 -0.00155 0.00907 + 38 8D+1 0.00000 0.00000 -0.00158 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.01445 0.00000 0.00000 + 40 8D+2 -0.00270 -0.00025 0.00000 -0.00077 0.01546 + 41 8D-2 -0.00024 -0.00198 0.00000 0.00286 0.00169 + 42 9D 0 -0.00797 -0.01095 0.00000 0.04022 -0.04552 + 43 9D+1 0.00000 0.00000 0.01120 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.01106 0.00000 0.00000 + 45 9D+2 -0.01912 0.00769 0.00000 0.03947 -0.07861 + 46 9D-2 0.00823 -0.02316 0.00000 0.00410 -0.00208 + 47 3 H 1S -0.00864 0.03793 0.00000 -0.05117 -0.02242 + 48 2S -0.80251 1.11753 0.00000 -2.93167 -2.45929 + 49 3S -0.08990 0.55925 0.00000 -4.31318 0.62006 + 50 4PX 0.00753 0.01469 0.00000 -0.02514 -0.00136 + 51 4PY 0.00715 -0.00714 0.00000 0.02201 -0.01014 + 52 4PZ 0.00000 0.00000 -0.00643 0.00000 0.00000 + 53 5PX -0.19407 0.06539 0.00000 -0.67690 -0.83835 + 54 5PY 0.12925 -0.24750 0.00000 0.35897 0.28721 + 55 5PZ 0.00000 0.00000 -0.28301 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.24819 0.25800 0.28658 0.33053 0.36345 + 1 1 C 1S 0.02702 0.00000 0.03701 0.00062 0.00000 + 2 2S -0.03041 0.00000 -0.06626 0.02177 0.00000 + 3 3S -0.10182 0.00000 -0.12956 -0.95649 0.00000 + 4 4S 1.08095 0.00000 -1.54883 -3.56772 0.00000 + 5 5PX 0.04569 0.00000 0.28010 0.08111 0.00000 + 6 5PY -0.03357 0.00000 -0.06727 -0.03745 0.00000 + 7 5PZ 0.00000 0.06863 0.00000 0.00000 -0.14898 + 8 6PX -0.39900 0.00000 1.16848 -0.05560 0.00000 + 9 6PY -0.43667 0.00000 -0.82522 1.48152 0.00000 + 10 6PZ 0.00000 -0.23143 0.00000 0.00000 -0.83678 + 11 7PX -1.21482 0.00000 1.38028 0.18944 0.00000 + 12 7PY -0.27248 0.00000 -0.91277 1.50832 0.00000 + 13 7PZ 0.00000 -1.26152 0.00000 0.00000 -0.35496 + 14 8D 0 -0.00740 0.00000 -0.01744 0.04052 0.00000 + 15 8D+1 0.00000 0.00043 0.00000 0.00000 -0.01458 + 16 8D-1 0.00000 0.01837 0.00000 0.00000 0.02058 + 17 8D+2 -0.01382 0.00000 -0.02974 0.07867 0.00000 + 18 8D-2 0.01929 0.00000 -0.01507 0.01141 0.00000 + 19 9D 0 0.03226 0.00000 -0.15136 0.17971 0.00000 + 20 9D+1 0.00000 -0.04696 0.00000 0.00000 -0.13861 + 21 9D-1 0.00000 0.36360 0.00000 0.00000 -0.27284 + 22 9D+2 0.02405 0.00000 -0.26746 0.50164 0.00000 + 23 9D-2 0.50652 0.00000 0.14199 -0.09470 0.00000 + 24 2 O 1S -0.00355 0.00000 -0.02002 0.05372 0.00000 + 25 2S 0.02031 0.00000 0.08319 -0.18104 0.00000 + 26 3S -0.08092 0.00000 -0.21402 0.20199 0.00000 + 27 4S -0.67161 0.00000 -1.24882 5.53381 0.00000 + 28 5PX -0.17576 0.00000 -0.05967 -0.02280 0.00000 + 29 5PY 0.00926 0.00000 0.03065 -0.02957 0.00000 + 30 5PZ 0.00000 -0.22116 0.00000 0.00000 0.06123 + 31 6PX -0.08339 0.00000 -0.10110 -0.07426 0.00000 + 32 6PY -0.08127 0.00000 -0.14352 0.55314 0.00000 + 33 6PZ 0.00000 -0.24075 0.00000 0.00000 0.06571 + 34 7PX 2.01299 0.00000 -0.94897 0.06844 0.00000 + 35 7PY 0.12637 0.00000 -0.04580 0.31299 0.00000 + 36 7PZ 0.00000 2.13711 0.00000 0.00000 0.14949 + 37 8D 0 0.00427 0.00000 -0.00070 -0.00612 0.00000 + 38 8D+1 0.00000 -0.00090 0.00000 0.00000 -0.00621 + 39 8D-1 0.00000 -0.02468 0.00000 0.00000 -0.00515 + 40 8D+2 0.00397 0.00000 0.00287 -0.00352 0.00000 + 41 8D-2 -0.02410 0.00000 0.01800 0.00082 0.00000 + 42 9D 0 -0.00982 0.00000 -0.02409 -0.01834 0.00000 + 43 9D+1 0.00000 0.00512 0.00000 0.00000 -0.02934 + 44 9D-1 0.00000 0.11104 0.00000 0.00000 0.00102 + 45 9D+2 -0.00003 0.00000 0.00773 -0.03163 0.00000 + 46 9D-2 0.13261 0.00000 -0.03842 0.00822 0.00000 + 47 3 H 1S 0.01488 0.00000 0.14651 -0.00814 0.00000 + 48 2S 0.49144 0.00000 2.79960 -0.59506 0.00000 + 49 3S -0.73366 0.00000 0.83701 0.24708 0.00000 + 50 4PX 0.00532 0.00000 0.01044 0.01803 0.00000 + 51 4PY 0.01703 0.00000 -0.00942 -0.00790 0.00000 + 52 4PZ 0.00000 0.00462 0.00000 0.00000 -0.02547 + 53 5PX -0.01845 0.00000 -0.30747 -0.77305 0.00000 + 54 5PY 0.41384 0.00000 0.08963 -0.20886 0.00000 + 55 5PZ 0.00000 -0.06316 0.00000 0.00000 1.41403 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.41852 0.47144 0.51039 0.51610 0.58240 + 1 1 C 1S 0.03606 0.00639 0.00000 0.09749 0.05001 + 2 2S -0.04868 0.11227 0.00000 0.01996 0.06768 + 3 3S -1.09205 -1.29321 0.00000 -8.09578 -3.39006 + 4 4S -4.80941 -1.85168 0.00000 -5.71713 0.45358 + 5 5PX 0.06303 0.14476 0.00000 0.01350 0.02639 + 6 5PY -0.02133 -0.01981 0.00000 0.00756 -0.16300 + 7 5PZ 0.00000 0.00000 -0.26606 0.00000 0.00000 + 8 6PX -0.85892 1.67145 0.00000 3.10906 1.85347 + 9 6PY 0.88366 -1.54188 0.00000 -1.62196 -2.46831 + 10 6PZ 0.00000 0.00000 -0.99354 0.00000 0.00000 + 11 7PX 0.96205 1.19587 0.00000 1.10681 -0.11097 + 12 7PY -0.18303 -0.31249 0.00000 -0.64306 -0.25605 + 13 7PZ 0.00000 0.00000 -0.66538 0.00000 0.00000 + 14 8D 0 0.01204 -0.01666 0.00000 0.04158 -0.00058 + 15 8D+1 0.00000 0.00000 -0.03351 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00522 0.00000 0.00000 + 17 8D+2 -0.00062 -0.00312 0.00000 0.00712 -0.00712 + 18 8D-2 0.00371 0.01226 0.00000 0.02872 -0.01010 + 19 9D 0 0.37124 1.09946 0.00000 0.05377 0.18795 + 20 9D+1 0.00000 0.00000 1.32249 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.24030 0.00000 0.00000 + 22 9D+2 0.69768 -0.63676 0.00000 -0.73323 1.32490 + 23 9D-2 0.01448 0.20011 0.00000 0.90493 -0.06116 + 24 2 O 1S 0.01712 0.00714 0.00000 0.00612 -0.00232 + 25 2S -0.08407 0.00129 0.00000 0.00061 -0.04243 + 26 3S 0.31641 -0.25361 0.00000 -0.29829 0.48230 + 27 4S 5.34207 -1.87618 0.00000 1.84265 -3.21625 + 28 5PX -0.03403 0.01552 0.00000 0.08189 -0.04879 + 29 5PY 0.06338 -0.10109 0.00000 0.07749 -0.15749 + 30 5PZ 0.00000 0.00000 0.10238 0.00000 0.00000 + 31 6PX 0.10429 -0.04951 0.00000 0.20467 -0.21078 + 32 6PY 0.47969 -0.35058 0.00000 0.47378 -0.51943 + 33 6PZ 0.00000 0.00000 0.32771 0.00000 0.00000 + 34 7PX -0.85128 -0.30238 0.00000 0.14734 -0.07392 + 35 7PY 1.75016 -0.89110 0.00000 0.53956 -1.28004 + 36 7PZ 0.00000 0.00000 0.46389 0.00000 0.00000 + 37 8D 0 0.00679 0.02063 0.00000 0.00530 -0.00698 + 38 8D+1 0.00000 0.00000 0.02214 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.01363 0.00000 0.00000 + 40 8D+2 -0.00010 -0.00409 0.00000 0.01279 0.00944 + 41 8D-2 0.00674 0.00625 0.00000 -0.00272 0.00795 + 42 9D 0 -0.00640 -0.02641 0.00000 -0.09153 0.04193 + 43 9D+1 0.00000 0.00000 -0.03603 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00699 0.00000 0.00000 + 45 9D+2 -0.04108 0.03737 0.00000 -0.10071 0.08219 + 46 9D-2 0.03981 -0.01122 0.00000 0.00642 -0.02993 + 47 3 H 1S 0.03066 -0.08474 0.00000 -0.03898 0.11069 + 48 2S -0.92402 5.18888 0.00000 10.13827 5.67485 + 49 3S 1.51627 0.97294 0.00000 2.20979 0.18125 + 50 4PX -0.00198 0.00717 0.00000 0.02055 -0.02797 + 51 4PY -0.01755 -0.00022 0.00000 -0.01799 -0.00710 + 52 4PZ 0.00000 0.00000 -0.02715 0.00000 0.00000 + 53 5PX 0.34146 0.44331 0.00000 3.04952 3.21407 + 54 5PY 1.90318 -1.16368 0.00000 -2.43863 -0.75275 + 55 5PZ 0.00000 0.00000 1.61888 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.62224 0.65448 0.71557 0.79054 0.85219 + 1 1 C 1S 0.00000 -0.03413 0.08401 0.00000 -0.00753 + 2 2S 0.00000 0.05328 -0.22110 0.00000 0.00629 + 3 3S 0.00000 2.55992 -2.02645 0.00000 -2.27159 + 4 4S 0.00000 -0.52083 -3.86194 0.00000 -1.56907 + 5 5PX 0.00000 -0.35197 -0.24937 0.00000 -0.69686 + 6 5PY 0.00000 -0.07519 -0.15603 0.00000 0.02507 + 7 5PZ -0.00157 0.00000 0.00000 -0.85950 0.00000 + 8 6PX 0.00000 -1.42985 0.12410 0.00000 4.08613 + 9 6PY 0.00000 -1.09451 4.31552 0.00000 -1.40565 + 10 6PZ -0.18663 0.00000 0.00000 2.43406 0.00000 + 11 7PX 0.00000 0.03611 0.18562 0.00000 1.04829 + 12 7PY 0.00000 -0.60029 0.37051 0.00000 -0.32263 + 13 7PZ -0.19242 0.00000 0.00000 0.03969 0.00000 + 14 8D 0 0.00000 0.03273 -0.00734 0.00000 0.11838 + 15 8D+1 0.01133 0.00000 0.00000 -0.00535 0.00000 + 16 8D-1 0.00643 0.00000 0.00000 -0.09862 0.00000 + 17 8D+2 0.00000 -0.02108 0.04889 0.00000 -0.05458 + 18 8D-2 0.00000 0.03939 -0.07168 0.00000 0.05214 + 19 9D 0 0.00000 0.15434 0.91466 0.00000 -0.04161 + 20 9D+1 -0.84189 0.00000 0.00000 -0.51755 0.00000 + 21 9D-1 1.95209 0.00000 0.00000 -0.09880 0.00000 + 22 9D+2 0.00000 0.93819 1.24771 0.00000 -1.17966 + 23 9D-2 0.00000 1.89806 0.09319 0.00000 -1.14442 + 24 2 O 1S 0.00000 0.02263 -0.08974 0.00000 0.02181 + 25 2S 0.00000 -0.04586 -0.04749 0.00000 -0.02011 + 26 3S 0.00000 -0.22243 3.18684 0.00000 -0.88175 + 27 4S 0.00000 -0.59794 4.84447 0.00000 -1.12870 + 28 5PX 0.00000 0.20734 -0.00257 0.00000 -0.08192 + 29 5PY 0.00000 -0.13808 0.13688 0.00000 -0.04252 + 30 5PZ 0.14851 0.00000 0.00000 0.01801 0.00000 + 31 6PX 0.00000 1.00392 -0.05475 0.00000 -0.85807 + 32 6PY 0.00000 -0.45827 0.96740 0.00000 -0.03928 + 33 6PZ 0.94122 0.00000 0.00000 -0.41802 0.00000 + 34 7PX 0.00000 0.26223 -0.17103 0.00000 -1.23401 + 35 7PY 0.00000 0.06812 0.66415 0.00000 -0.39210 + 36 7PZ 0.88553 0.00000 0.00000 -0.68326 0.00000 + 37 8D 0 0.00000 0.00164 -0.01448 0.00000 0.01015 + 38 8D+1 -0.01170 0.00000 0.00000 -0.00295 0.00000 + 39 8D-1 -0.02228 0.00000 0.00000 0.00494 0.00000 + 40 8D+2 0.00000 0.00224 -0.02938 0.00000 0.00555 + 41 8D-2 0.00000 -0.02208 -0.00153 0.00000 0.01927 + 42 9D 0 0.00000 0.04656 0.02734 0.00000 -0.09048 + 43 9D+1 -0.00366 0.00000 0.00000 -0.09755 0.00000 + 44 9D-1 0.17729 0.00000 0.00000 -0.48655 0.00000 + 45 9D+2 0.00000 0.02537 -0.02964 0.00000 -0.00998 + 46 9D-2 0.00000 0.10091 -0.09922 0.00000 -0.57192 + 47 3 H 1S 0.00000 -0.19937 0.24185 0.00000 -0.41304 + 48 2S 0.00000 -0.68505 -1.61362 0.00000 5.49752 + 49 3S 0.00000 0.24014 1.02433 0.00000 0.68886 + 50 4PX 0.00000 0.03394 -0.03916 0.00000 0.14100 + 51 4PY 0.00000 -0.05651 0.03376 0.00000 -0.14250 + 52 4PZ 0.00698 0.00000 0.00000 -0.04296 0.00000 + 53 5PX 0.00000 -0.21103 -0.63782 0.00000 0.50216 + 54 5PY 0.00000 2.37275 0.24120 0.00000 -1.81924 + 55 5PZ -1.40366 0.00000 0.00000 -1.03995 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.90867 0.97850 1.13725 1.15584 1.21563 + 1 1 C 1S -0.10311 0.00132 0.00000 -0.00494 0.00000 + 2 2S 0.27110 0.49445 0.00000 -0.39631 0.00000 + 3 3S -1.43763 -2.58747 0.00000 3.99621 0.00000 + 4 4S -1.12897 -1.91093 0.00000 0.70112 0.00000 + 5 5PX 0.05786 0.17028 0.00000 -0.16329 0.00000 + 6 5PY -0.61744 0.43780 0.00000 -0.30194 0.00000 + 7 5PZ 0.00000 0.00000 -0.09348 0.00000 -0.53370 + 8 6PX -0.03103 -1.55720 0.00000 -0.29003 0.00000 + 9 6PY 0.94736 2.43297 0.00000 -0.05426 0.00000 + 10 6PZ 0.00000 0.00000 0.84721 0.00000 -0.11861 + 11 7PX 0.20420 0.25526 0.00000 -0.02101 0.00000 + 12 7PY -0.27675 0.37793 0.00000 -0.16358 0.00000 + 13 7PZ 0.00000 0.00000 0.20353 0.00000 -0.41829 + 14 8D 0 0.11835 0.05501 0.00000 -0.09485 0.00000 + 15 8D+1 0.00000 0.00000 0.04042 0.00000 0.02634 + 16 8D-1 0.00000 0.00000 0.02426 0.00000 -0.19143 + 17 8D+2 0.19189 -0.14303 0.00000 0.13968 0.00000 + 18 8D-2 0.02294 0.19600 0.00000 -0.12246 0.00000 + 19 9D 0 -0.22687 0.39916 0.00000 0.42107 0.00000 + 20 9D+1 0.00000 0.00000 -1.04605 0.00000 -0.19658 + 21 9D-1 0.00000 0.00000 0.25650 0.00000 0.48852 + 22 9D+2 -0.45079 1.44578 0.00000 -1.03785 0.00000 + 23 9D-2 -0.30955 -0.25595 0.00000 0.23452 0.00000 + 24 2 O 1S 0.04298 -0.06737 0.00000 0.03253 0.00000 + 25 2S -0.20519 0.03915 0.00000 -0.05252 0.00000 + 26 3S 0.06345 2.18200 0.00000 -0.90346 0.00000 + 27 4S 1.70463 3.93511 0.00000 -1.23508 0.00000 + 28 5PX -0.02540 0.09281 0.00000 0.03854 0.00000 + 29 5PY -0.22259 0.12334 0.00000 -0.04682 0.00000 + 30 5PZ 0.00000 0.00000 0.00578 0.00000 0.39193 + 31 6PX -0.08371 0.19113 0.00000 -0.05991 0.00000 + 32 6PY 0.02041 0.77916 0.00000 -0.39744 0.00000 + 33 6PZ 0.00000 0.00000 0.00506 0.00000 -0.31713 + 34 7PX -0.11526 -0.13442 0.00000 0.09022 0.00000 + 35 7PY 1.15901 0.85121 0.00000 -0.22969 0.00000 + 36 7PZ 0.00000 0.00000 -0.17604 0.00000 0.84529 + 37 8D 0 -0.01800 0.01242 0.00000 0.00789 0.00000 + 38 8D+1 0.00000 0.00000 -0.02369 0.00000 -0.00229 + 39 8D-1 0.00000 0.00000 -0.00026 0.00000 -0.01342 + 40 8D+2 -0.03597 0.00452 0.00000 -0.02255 0.00000 + 41 8D-2 0.00275 -0.00460 0.00000 -0.00234 0.00000 + 42 9D 0 -0.39793 -0.52621 0.00000 -0.75622 0.00000 + 43 9D+1 0.00000 0.00000 1.18551 0.00000 0.14026 + 44 9D-1 0.00000 0.00000 -0.18168 0.00000 1.00076 + 45 9D+2 -0.58393 0.05829 0.00000 0.76897 0.00000 + 46 9D-2 -0.00108 0.08873 0.00000 0.11072 0.00000 + 47 3 H 1S -0.07912 -0.77952 0.00000 0.32951 0.00000 + 48 2S -0.19730 -1.22743 0.00000 -2.22932 0.00000 + 49 3S 0.44923 0.22661 0.00000 -0.06528 0.00000 + 50 4PX -0.02489 0.19061 0.00000 -0.12083 0.00000 + 51 4PY -0.04781 -0.06106 0.00000 0.01363 0.00000 + 52 4PZ 0.00000 0.00000 0.03949 0.00000 -0.08757 + 53 5PX -0.04576 0.01857 0.00000 -1.44401 0.00000 + 54 5PY -0.27566 0.85161 0.00000 0.41054 0.00000 + 55 5PZ 0.00000 0.00000 -1.00416 0.00000 -0.18281 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.21815 1.40185 1.51290 1.54692 1.66366 + 1 1 C 1S 0.00936 0.02362 0.00000 -0.04789 0.00000 + 2 2S 0.24921 0.03697 0.00000 -0.94531 0.00000 + 3 3S -2.94971 -0.59947 0.00000 9.57449 0.00000 + 4 4S -0.46609 0.78881 0.00000 4.83002 0.00000 + 5 5PX -0.53208 -0.05639 0.00000 0.12567 0.00000 + 6 5PY 0.15365 0.22149 0.00000 -0.58852 0.00000 + 7 5PZ 0.00000 0.00000 0.09464 0.00000 -0.29996 + 8 6PX 1.29386 2.64893 0.00000 -3.19574 0.00000 + 9 6PY -1.17770 -5.05609 0.00000 0.81705 0.00000 + 10 6PZ 0.00000 0.00000 0.09709 0.00000 -0.84689 + 11 7PX -0.13109 0.36286 0.00000 -1.07833 0.00000 + 12 7PY -0.09041 -0.79874 0.00000 0.20964 0.00000 + 13 7PZ 0.00000 0.00000 -0.04693 0.00000 -0.02361 + 14 8D 0 0.06701 -0.46953 0.00000 0.39043 0.00000 + 15 8D+1 0.00000 0.00000 0.83816 0.00000 -0.31052 + 16 8D-1 0.00000 0.00000 -0.11772 0.00000 -0.25368 + 17 8D+2 -0.10690 -0.34296 0.00000 -0.51162 0.00000 + 18 8D-2 -0.07859 -0.10771 0.00000 -0.03884 0.00000 + 19 9D 0 0.03704 0.28571 0.00000 -0.87031 0.00000 + 20 9D+1 0.00000 0.00000 -0.61931 0.00000 0.00681 + 21 9D-1 0.00000 0.00000 0.30478 0.00000 1.01851 + 22 9D+2 -0.26657 -0.80741 0.00000 0.61437 0.00000 + 23 9D-2 0.43781 0.79832 0.00000 -0.86998 0.00000 + 24 2 O 1S -0.00196 0.04231 0.00000 0.04197 0.00000 + 25 2S 0.00936 -0.02674 0.00000 -0.19584 0.00000 + 26 3S -0.19678 -2.44001 0.00000 -0.88076 0.00000 + 27 4S -0.45702 -4.82133 0.00000 -3.50884 0.00000 + 28 5PX 0.31471 -0.07330 0.00000 0.22756 0.00000 + 29 5PY 0.04940 0.63163 0.00000 0.26509 0.00000 + 30 5PZ 0.00000 0.00000 -0.19378 0.00000 -0.91570 + 31 6PX -0.34358 0.03064 0.00000 -0.35124 0.00000 + 32 6PY 0.03879 -1.98422 0.00000 -1.78768 0.00000 + 33 6PZ 0.00000 0.00000 0.27314 0.00000 1.83559 + 34 7PX 0.70097 -0.10387 0.00000 0.34572 0.00000 + 35 7PY -0.15728 -0.67738 0.00000 -0.70637 0.00000 + 36 7PZ 0.00000 0.00000 0.01769 0.00000 0.15943 + 37 8D 0 0.01065 0.03223 0.00000 0.00267 0.00000 + 38 8D+1 0.00000 0.00000 0.02249 0.00000 -0.00797 + 39 8D-1 0.00000 0.00000 0.01030 0.00000 0.01671 + 40 8D+2 0.01324 0.06266 0.00000 -0.02019 0.00000 + 41 8D-2 -0.00749 0.00318 0.00000 -0.00979 0.00000 + 42 9D 0 -0.03471 -0.32032 0.00000 0.25216 0.00000 + 43 9D+1 0.00000 0.00000 -0.02003 0.00000 0.11393 + 44 9D-1 0.00000 0.00000 -0.08190 0.00000 0.61782 + 45 9D+2 -0.22674 -0.34150 0.00000 0.35325 0.00000 + 46 9D-2 0.98815 -0.30768 0.00000 0.04039 0.00000 + 47 3 H 1S 0.03327 0.59769 0.00000 -0.64801 0.00000 + 48 2S 3.74720 6.07627 0.00000 -7.83322 0.00000 + 49 3S 0.06613 0.25072 0.00000 -1.46313 0.00000 + 50 4PX 0.20696 0.00937 0.00000 -0.03643 0.00000 + 51 4PY -0.06613 0.03696 0.00000 0.30309 0.00000 + 52 4PZ 0.00000 0.00000 -0.56298 0.00000 -0.07465 + 53 5PX 0.82393 1.56228 0.00000 -1.75688 0.00000 + 54 5PY -0.92270 -0.82568 0.00000 1.22353 0.00000 + 55 5PZ 0.00000 0.00000 -0.06416 0.00000 -0.13970 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.66410 1.79810 1.88095 1.95952 2.13632 + 1 1 C 1S -0.02285 0.01391 0.00000 -0.00358 -0.21229 + 2 2S -0.50618 0.52443 0.00000 -0.05881 -1.81630 + 3 3S 4.30893 -3.41862 0.00000 5.90474 4.01192 + 4 4S 1.72349 -0.55717 0.00000 1.41482 1.33439 + 5 5PX -0.05368 0.18026 0.00000 -0.05456 -0.31436 + 6 5PY -0.16917 -0.07189 0.00000 -0.83391 0.36304 + 7 5PZ 0.00000 0.00000 -0.54989 0.00000 0.00000 + 8 6PX -1.51823 3.29577 0.00000 -3.46060 -0.91032 + 9 6PY 1.39564 -0.89689 0.00000 1.55356 -2.64204 + 10 6PZ 0.00000 0.00000 -1.02498 0.00000 0.00000 + 11 7PX -0.28480 0.19947 0.00000 -0.29013 -0.24787 + 12 7PY 0.10765 0.20433 0.00000 0.26286 0.12245 + 13 7PZ 0.00000 0.00000 0.18685 0.00000 0.00000 + 14 8D 0 -0.47135 -0.31337 0.00000 -0.78099 -0.26683 + 15 8D+1 0.00000 0.00000 0.50906 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 1.08146 0.00000 0.00000 + 17 8D+2 0.21966 0.07358 0.00000 -0.07396 -0.46695 + 18 8D-2 0.61693 -0.20195 0.00000 0.10386 0.53950 + 19 9D 0 -0.23386 0.26784 0.00000 0.06247 -0.46817 + 20 9D+1 0.00000 0.00000 -0.12201 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.21410 0.00000 0.00000 + 22 9D+2 -0.06236 -0.76291 0.00000 1.00051 -0.90700 + 23 9D-2 -1.32628 -0.84157 0.00000 0.21202 0.40269 + 24 2 O 1S 0.00451 0.01112 0.00000 0.02876 0.00122 + 25 2S -0.05664 -0.02023 0.00000 -0.23416 0.83258 + 26 3S -0.04647 -0.38979 0.00000 -0.02448 -3.63777 + 27 4S -0.74167 -0.31198 0.00000 -0.48083 -0.97994 + 28 5PX 0.43958 0.74898 0.00000 -0.36102 -0.08006 + 29 5PY 0.19442 -0.29400 0.00000 -0.23097 -0.44560 + 30 5PZ 0.00000 0.00000 -0.18876 0.00000 0.00000 + 31 6PX -0.63558 -2.14068 0.00000 1.26369 0.82317 + 32 6PY -0.57899 0.33219 0.00000 -1.02624 0.46283 + 33 6PZ 0.00000 0.00000 1.40062 0.00000 0.00000 + 34 7PX -0.08005 -0.13186 0.00000 0.19409 0.23180 + 35 7PY -0.03943 -0.43818 0.00000 -0.29966 -0.15906 + 36 7PZ 0.00000 0.00000 0.06134 0.00000 0.00000 + 37 8D 0 -0.00873 -0.01677 0.00000 -0.05289 0.00526 + 38 8D+1 0.00000 0.00000 0.01697 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.05362 0.00000 0.00000 + 40 8D+2 0.00654 -0.01066 0.00000 -0.04095 0.04248 + 41 8D-2 -0.01730 -0.02244 0.00000 0.00335 -0.04879 + 42 9D 0 0.30693 0.00273 0.00000 0.54509 -0.63720 + 43 9D+1 0.00000 0.00000 -0.13933 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 1.19388 0.00000 0.00000 + 45 9D+2 0.08570 -0.03014 0.00000 0.47323 -0.94641 + 46 9D-2 0.31829 -0.93323 0.00000 0.57591 0.59004 + 47 3 H 1S -0.61670 0.27389 0.00000 -0.87979 0.28814 + 48 2S -4.27548 4.03512 0.00000 -5.28828 -1.23540 + 49 3S -0.47302 0.09330 0.00000 -0.50727 -0.45122 + 50 4PX -0.33460 0.19031 0.00000 0.52067 -0.08468 + 51 4PY -0.37227 0.45677 0.00000 0.33050 0.31907 + 52 4PZ 0.00000 0.00000 0.46694 0.00000 0.00000 + 53 5PX -1.02170 0.60408 0.00000 -1.46713 -0.40656 + 54 5PY 0.44194 -1.80858 0.00000 1.42697 0.30853 + 55 5PZ 0.00000 0.00000 -0.16939 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 2.15669 2.18488 2.36466 2.71057 3.10393 + 1 1 C 1S 0.00000 -0.16614 -0.06603 0.13119 -0.15572 + 2 2S 0.00000 -2.14754 -0.86203 0.12928 -1.34640 + 3 3S 0.00000 5.29903 -0.88632 -2.21534 -5.13327 + 4 4S 0.00000 0.90738 -0.29172 -0.18248 -2.23026 + 5 5PX 0.00000 0.56018 -0.26928 0.51589 0.34159 + 6 5PY 0.00000 0.21502 0.79183 -0.62246 0.58740 + 7 5PZ 0.07893 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.94140 -1.66694 0.89067 0.02785 + 9 6PY 0.00000 1.07576 2.59570 -1.58381 2.55542 + 10 6PZ 0.78597 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.08688 -0.16780 0.19804 0.18785 + 12 7PY 0.00000 0.13218 0.18389 -0.12615 0.15797 + 13 7PZ 0.12858 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.01821 0.30661 0.68272 0.13962 + 15 8D+1 0.68118 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.97811 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.26955 1.24341 -0.03124 -0.47636 + 18 8D-2 0.00000 -0.77549 0.31262 1.31182 0.51846 + 19 9D 0 0.00000 -0.54910 -0.06911 0.06525 0.44459 + 20 9D+1 -0.31413 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.09498 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.68325 0.22599 -0.27501 0.77186 + 23 9D-2 0.00000 -1.00858 0.03234 0.46252 0.11197 + 24 2 O 1S 0.00000 -0.02177 -0.04627 0.01519 -0.08862 + 25 2S 0.00000 0.42952 -0.37510 0.62872 -2.12918 + 26 3S 0.00000 -0.96285 3.11797 -1.20506 5.50011 + 27 4S 0.00000 0.59300 2.06146 -0.65986 3.67413 + 28 5PX 0.00000 0.12298 -0.07236 0.05859 0.01415 + 29 5PY 0.00000 0.07383 0.50220 0.19388 -0.46980 + 30 5PZ -0.06739 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 -1.18783 0.67886 0.67412 0.24435 + 32 6PY 0.00000 0.64062 1.46036 -0.56066 2.99115 + 33 6PZ -0.59378 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 -0.30008 0.24489 0.03981 -0.08764 + 35 7PY 0.00000 0.36167 0.63183 -0.14888 0.80643 + 36 7PZ -0.11399 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.03209 0.03720 0.01167 0.22097 + 38 8D+1 0.03298 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.05902 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.05401 0.11124 -0.08359 0.24286 + 41 8D-2 0.00000 0.08268 -0.05819 -0.12340 -0.05888 + 42 9D 0 0.00000 -0.31224 -0.21125 0.01104 -0.69823 + 43 9D+1 -0.14687 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.65727 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.67567 -0.58730 0.33675 -0.98314 + 46 9D-2 0.00000 -0.81171 0.49553 0.62058 0.22000 + 47 3 H 1S 0.00000 -0.64735 -0.35659 1.63434 0.80872 + 48 2S 0.00000 -4.65761 -2.58621 2.83992 0.18617 + 49 3S 0.00000 -0.38345 -0.02774 0.03783 0.47275 + 50 4PX 0.00000 0.29635 0.24201 1.33904 0.48400 + 51 4PY 0.00000 -0.46258 0.79584 -0.56226 -0.52871 + 52 4PZ 1.00793 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 -1.88333 -0.72977 0.53815 0.09995 + 54 5PY 0.00000 0.69175 0.11336 -0.37275 0.20866 + 55 5PZ -0.73777 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 3.61545 3.61853 3.71001 3.76921 4.04827 + 1 1 C 1S 0.00000 -0.00298 0.00000 -0.01702 0.01265 + 2 2S 0.00000 0.01280 0.00000 -0.03679 -0.75818 + 3 3S 0.00000 0.73742 0.00000 1.95290 -2.14138 + 4 4S 0.00000 -0.03769 0.00000 0.59929 -0.91142 + 5 5PX 0.00000 -0.07756 0.00000 -0.05963 0.08225 + 6 5PY 0.00000 0.03595 0.00000 0.01069 0.96304 + 7 5PZ 0.02180 0.00000 -0.00350 0.00000 0.00000 + 8 6PX 0.00000 -0.06981 0.00000 -1.39974 -0.49571 + 9 6PY 0.00000 -0.13661 0.00000 0.52591 2.63554 + 10 6PZ -0.20911 0.00000 0.50329 0.00000 0.00000 + 11 7PX 0.00000 0.06366 0.00000 -0.32530 -0.00545 + 12 7PY 0.00000 -0.03874 0.00000 0.04676 0.26595 + 13 7PZ -0.05168 0.00000 0.15285 0.00000 0.00000 + 14 8D 0 0.00000 -0.09353 0.00000 -0.12753 0.33497 + 15 8D+1 -0.08121 0.00000 -0.02548 0.00000 0.00000 + 16 8D-1 0.02609 0.00000 0.29084 0.00000 0.00000 + 17 8D+2 0.00000 0.07258 0.00000 0.02136 0.52466 + 18 8D-2 0.00000 -0.08435 0.00000 -0.53738 0.10444 + 19 9D 0 0.00000 0.19366 0.00000 -0.11611 0.18791 + 20 9D+1 0.37269 0.00000 0.01432 0.00000 0.00000 + 21 9D-1 -0.11170 0.00000 -0.41414 0.00000 0.00000 + 22 9D+2 0.00000 -0.24994 0.00000 0.18779 0.50905 + 23 9D-2 0.00000 0.10457 0.00000 0.23833 -0.18387 + 24 2 O 1S 0.00000 0.00513 0.00000 0.00295 -0.06700 + 25 2S 0.00000 0.10924 0.00000 0.04756 -0.79905 + 26 3S 0.00000 -0.37372 0.00000 -0.11628 3.88824 + 27 4S 0.00000 -0.10216 0.00000 -0.05883 2.21157 + 28 5PX 0.00000 -0.01350 0.00000 -0.11685 0.01002 + 29 5PY 0.00000 0.01262 0.00000 0.01213 0.17855 + 30 5PZ 0.00625 0.00000 0.09292 0.00000 0.00000 + 31 6PX 0.00000 0.02916 0.00000 0.24311 0.01405 + 32 6PY 0.00000 -0.09918 0.00000 -0.20460 1.80819 + 33 6PZ -0.01171 0.00000 -0.29814 0.00000 0.00000 + 34 7PX 0.00000 -0.01125 0.00000 0.43518 -0.03393 + 35 7PY 0.00000 0.00306 0.00000 0.02143 0.23850 + 36 7PZ 0.01262 0.00000 -0.42641 0.00000 0.00000 + 37 8D 0 0.00000 1.00879 0.00000 -0.02442 -0.65581 + 38 8D+1 1.19099 0.00000 0.00964 0.00000 0.00000 + 39 8D-1 -0.01170 0.00000 1.22905 0.00000 0.00000 + 40 8D+2 0.00000 -0.62691 0.00000 -0.03051 -1.08116 + 41 8D-2 0.00000 0.00446 0.00000 -1.22810 0.02348 + 42 9D 0 0.00000 -0.59743 0.00000 0.09780 0.13661 + 43 9D+1 -0.71802 0.00000 -0.00055 0.00000 0.00000 + 44 9D-1 0.02448 0.00000 -0.76172 0.00000 0.00000 + 45 9D+2 0.00000 0.37474 0.00000 0.07000 0.18524 + 46 9D-2 0.00000 -0.02844 0.00000 0.69709 0.03562 + 47 3 H 1S 0.00000 -0.04136 0.00000 -0.52748 0.01183 + 48 2S 0.00000 -0.30024 0.00000 -1.92205 -1.30130 + 49 3S 0.00000 0.03910 0.00000 -0.22678 0.10487 + 50 4PX 0.00000 -0.10138 0.00000 -0.26266 0.14221 + 51 4PY 0.00000 0.09968 0.00000 0.03214 -0.04210 + 52 4PZ -0.00527 0.00000 -0.06314 0.00000 0.00000 + 53 5PX 0.00000 -0.27157 0.00000 -0.42294 -0.37896 + 54 5PY 0.00000 0.12602 0.00000 0.49146 0.14260 + 55 5PZ 0.30316 0.00000 0.04602 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03692 + 2 2S -0.07225 0.20726 + 3 3S -0.10064 0.19857 0.24994 + 4 4S -0.00827 0.01423 0.02326 0.00747 + 5 5PX -0.02443 0.06444 0.17592 0.03335 0.28605 + 6 5PY -0.01707 0.03188 0.09442 -0.01362 0.05997 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.01803 0.05900 0.12063 0.01914 0.15261 + 9 6PY -0.02216 0.04176 0.06506 0.00148 0.05356 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00278 0.00946 0.01893 0.00293 0.02213 + 12 7PY -0.00064 0.00041 0.00182 0.00040 0.00372 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00133 -0.00476 -0.00043 -0.00027 0.00419 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00232 -0.00696 -0.00174 -0.00230 -0.00177 + 18 8D-2 -0.00218 0.00539 0.00971 0.00423 0.01446 + 19 9D 0 -0.00017 0.00267 0.00170 0.00024 0.00027 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00119 -0.00204 -0.00496 0.00038 -0.00073 + 23 9D-2 -0.00290 0.01012 0.01906 0.00289 0.02330 + 24 2 O 1S 0.00581 -0.00837 0.01602 0.00434 0.00332 + 25 2S -0.00954 0.01290 -0.02599 -0.00453 -0.00855 + 26 3S 0.00537 -0.02961 -0.06140 -0.01409 -0.01886 + 27 4S 0.00682 -0.01902 -0.00991 -0.00708 0.00304 + 28 5PX 0.00882 -0.02871 -0.02239 -0.01902 0.00308 + 29 5PY -0.04300 0.10492 0.05307 0.02557 -0.01789 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00801 -0.02541 -0.02932 -0.01568 -0.01778 + 32 6PY -0.01938 0.04078 0.01797 0.01029 -0.01712 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00476 -0.01325 -0.02543 -0.00617 -0.03219 + 35 7PY 0.00162 -0.00397 -0.00205 -0.00070 0.00039 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00120 -0.00315 -0.00105 -0.00061 0.00089 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00242 -0.00643 -0.00301 -0.00122 0.00071 + 41 8D-2 -0.00058 0.00134 0.00474 0.00044 0.00831 + 42 9D 0 0.00104 -0.00029 -0.00072 0.00041 0.00114 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00178 -0.00083 -0.00228 0.00044 -0.00004 + 46 9D-2 -0.00071 0.00121 0.00402 0.00049 0.00748 + 47 3 H 1S -0.02964 0.05438 -0.01451 -0.02996 -0.17751 + 48 2S 0.01713 -0.01484 -0.05006 -0.01848 -0.11108 + 49 3S 0.00067 0.00020 -0.00171 -0.00203 -0.00775 + 50 4PX -0.00547 0.01051 0.00854 -0.00073 -0.00367 + 51 4PY 0.00223 -0.00385 0.00120 0.00114 0.01012 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00467 -0.00168 -0.00201 -0.00065 -0.00434 + 54 5PY -0.00188 -0.00060 0.00119 0.00083 0.00910 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.25709 + 7 5PZ 0.00000 0.09509 + 8 6PX 0.07553 0.00000 0.10719 + 9 6PY 0.06743 0.00000 0.03999 0.02802 + 10 6PZ 0.00000 0.04213 0.00000 0.00000 0.01866 + 11 7PX 0.01607 0.00000 0.01879 0.00691 0.00000 + 12 7PY 0.00175 0.00000 0.00279 0.00102 0.00000 + 13 7PZ 0.00000 -0.00036 0.00000 0.00000 -0.00016 + 14 8D 0 0.00901 0.00000 0.00344 0.00161 0.00000 + 15 8D+1 0.00000 -0.00098 0.00000 0.00000 -0.00043 + 16 8D-1 0.00000 -0.01537 0.00000 0.00000 -0.00681 + 17 8D+2 0.02324 0.00000 0.00245 0.00354 0.00000 + 18 8D-2 0.00092 0.00000 0.01653 0.00190 0.00000 + 19 9D 0 -0.00173 0.00000 0.00029 0.00018 0.00000 + 20 9D+1 0.00000 -0.00274 0.00000 0.00000 -0.00121 + 21 9D-1 0.00000 0.00338 0.00000 0.00000 0.00150 + 22 9D+2 -0.01444 0.00000 -0.00486 -0.00292 0.00000 + 23 9D-2 0.00993 0.00000 0.01539 0.00598 0.00000 + 24 2 O 1S 0.03035 0.00000 0.00738 -0.00734 0.00000 + 25 2S -0.06343 0.00000 -0.01556 0.00474 0.00000 + 26 3S -0.01808 0.00000 -0.01926 0.01198 0.00000 + 27 4S 0.04712 0.00000 0.00403 0.01168 0.00000 + 28 5PX -0.02633 0.00000 -0.08582 -0.00304 0.00000 + 29 5PY -0.20919 0.00000 -0.03149 -0.04325 0.00000 + 30 5PZ 0.00000 0.16003 0.00000 0.00000 0.07090 + 31 6PX -0.02731 0.00000 -0.07323 -0.00687 0.00000 + 32 6PY -0.08824 0.00000 -0.01827 -0.02143 0.00000 + 33 6PZ 0.00000 0.11183 0.00000 0.00000 0.04955 + 34 7PX -0.01496 0.00000 -0.03050 -0.00779 0.00000 + 35 7PY 0.00393 0.00000 -0.00091 0.00027 0.00000 + 36 7PZ 0.00000 0.01357 0.00000 0.00000 0.00601 + 37 8D 0 0.00672 0.00000 0.00127 0.00117 0.00000 + 38 8D+1 0.00000 -0.00011 0.00000 0.00000 -0.00005 + 39 8D-1 0.00000 0.00811 0.00000 0.00000 0.00360 + 40 8D+2 0.01146 0.00000 0.00157 0.00180 0.00000 + 41 8D-2 0.00135 0.00000 0.00218 0.00156 0.00000 + 42 9D 0 -0.00438 0.00000 -0.00038 -0.00074 0.00000 + 43 9D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 44 9D-1 0.00000 0.00864 0.00000 0.00000 0.00383 + 45 9D+2 -0.00711 0.00000 -0.00134 -0.00143 0.00000 + 46 9D-2 0.00003 0.00000 0.00179 0.00118 0.00000 + 47 3 H 1S 0.06327 0.00000 -0.08446 0.00309 0.00000 + 48 2S 0.03478 0.00000 -0.05162 -0.00654 0.00000 + 49 3S 0.00763 0.00000 -0.00360 0.00108 0.00000 + 50 4PX 0.00893 0.00000 0.00128 0.00301 0.00000 + 51 4PY 0.00156 0.00000 0.00518 0.00084 0.00000 + 52 4PZ 0.00000 0.00285 0.00000 0.00000 0.00126 + 53 5PX 0.00837 0.00000 0.00213 0.00097 0.00000 + 54 5PY -0.01141 0.00000 -0.00236 -0.00100 0.00000 + 55 5PZ 0.00000 -0.00282 0.00000 0.00000 -0.00125 + 11 12 13 14 15 + 11 7PX 0.00364 + 12 7PY 0.00054 0.00012 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00071 0.00010 0.00000 0.00057 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 16 8D-1 0.00000 0.00000 0.00006 0.00000 0.00016 + 17 8D+2 0.00082 0.00003 0.00000 0.00108 0.00000 + 18 8D-2 0.00367 0.00060 0.00000 0.00031 0.00000 + 19 9D 0 0.00004 0.00002 0.00000 -0.00016 0.00000 + 20 9D+1 0.00000 0.00000 0.00001 0.00000 0.00003 + 21 9D-1 0.00000 0.00000 -0.00001 0.00000 -0.00003 + 22 9D+2 -0.00125 -0.00008 0.00000 -0.00056 0.00000 + 23 9D-2 0.00258 0.00038 0.00000 0.00041 0.00000 + 24 2 O 1S 0.00123 -0.00122 0.00000 0.00250 0.00000 + 25 2S -0.00294 0.00215 0.00000 -0.00473 0.00000 + 26 3S -0.00267 0.00281 0.00000 -0.00231 0.00000 + 27 4S 0.00118 0.00062 0.00000 0.00192 0.00000 + 28 5PX -0.02473 -0.00367 0.00000 -0.00220 0.00000 + 29 5PY -0.00887 -0.00271 0.00000 -0.01021 0.00000 + 30 5PZ 0.00000 0.00000 -0.00060 0.00000 -0.00164 + 31 6PX -0.01956 -0.00292 0.00000 -0.00202 0.00000 + 32 6PY -0.00452 -0.00151 0.00000 -0.00416 0.00000 + 33 6PZ 0.00000 0.00000 -0.00042 0.00000 -0.00115 + 34 7PX -0.00626 -0.00096 0.00000 -0.00088 0.00000 + 35 7PY -0.00027 -0.00006 0.00000 0.00026 0.00000 + 36 7PZ 0.00000 0.00000 -0.00005 0.00000 -0.00014 + 37 8D 0 0.00032 0.00005 0.00000 0.00036 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.00003 0.00000 -0.00008 + 40 8D+2 0.00045 0.00008 0.00000 0.00063 0.00000 + 41 8D-2 0.00000 0.00001 0.00000 0.00007 0.00000 + 42 9D 0 -0.00017 0.00001 0.00000 -0.00015 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 -0.00003 0.00000 -0.00009 + 45 9D+2 -0.00033 0.00001 0.00000 -0.00025 0.00000 + 46 9D-2 -0.00005 0.00001 0.00000 0.00001 0.00000 + 47 3 H 1S -0.01242 -0.00289 0.00000 -0.00264 0.00000 + 48 2S -0.00675 -0.00140 0.00000 0.00002 0.00000 + 49 3S -0.00050 -0.00010 0.00000 0.00010 0.00000 + 50 4PX 0.00047 -0.00001 0.00000 -0.00008 0.00000 + 51 4PY 0.00080 0.00016 0.00000 0.00035 0.00000 + 52 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 + 53 5PX 0.00093 0.00013 0.00000 0.00036 0.00000 + 54 5PY -0.00130 -0.00011 0.00000 -0.00041 0.00000 + 55 5PZ 0.00000 0.00000 0.00001 0.00000 0.00003 + 16 17 18 19 20 + 16 8D-1 0.00248 + 17 8D+2 0.00000 0.00278 + 18 8D-2 0.00000 -0.00037 0.00591 + 19 9D 0 0.00000 -0.00035 0.00017 0.00008 + 20 9D+1 0.00044 0.00000 0.00000 0.00000 0.00008 + 21 9D-1 -0.00055 0.00000 0.00000 0.00000 -0.00010 + 22 9D+2 0.00000 -0.00148 -0.00092 0.00013 0.00000 + 23 9D-2 0.00000 0.00016 0.00208 0.00007 0.00000 + 24 2 O 1S 0.00000 0.00631 -0.00073 -0.00218 0.00000 + 25 2S 0.00000 -0.01188 0.00107 0.00291 0.00000 + 26 3S 0.00000 -0.00644 -0.00097 0.00241 0.00000 + 27 4S 0.00000 0.00453 -0.00204 -0.00029 0.00000 + 28 5PX 0.00000 -0.00178 -0.04560 -0.00110 0.00000 + 29 5PY 0.00000 -0.02248 0.00179 0.00210 0.00000 + 30 5PZ -0.02587 0.00000 0.00000 0.00000 -0.00461 + 31 6PX 0.00000 -0.00157 -0.03383 -0.00078 0.00000 + 32 6PY 0.00000 -0.00868 0.00001 0.00063 0.00000 + 33 6PZ -0.01808 0.00000 0.00000 0.00000 -0.00322 + 34 7PX 0.00000 -0.00040 -0.00809 -0.00018 0.00000 + 35 7PY 0.00000 0.00061 -0.00085 -0.00013 0.00000 + 36 7PZ -0.00219 0.00000 0.00000 0.00000 -0.00039 + 37 8D 0 0.00000 0.00079 -0.00002 -0.00010 0.00000 + 38 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00131 0.00000 0.00000 0.00000 -0.00023 + 40 8D+2 0.00000 0.00139 -0.00014 -0.00018 0.00000 + 41 8D-2 0.00000 -0.00007 -0.00080 -0.00002 0.00000 + 42 9D 0 0.00000 -0.00048 0.00003 0.00005 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00140 0.00000 0.00000 0.00000 -0.00025 + 45 9D+2 0.00000 -0.00075 0.00007 0.00008 0.00000 + 46 9D-2 0.00000 -0.00019 -0.00069 -0.00001 0.00000 + 47 3 H 1S 0.00000 0.00686 -0.01869 0.00017 0.00000 + 48 2S 0.00000 0.00605 -0.00801 -0.00048 0.00000 + 49 3S 0.00000 0.00084 -0.00116 -0.00005 0.00000 + 50 4PX 0.00000 0.00048 0.00006 0.00009 0.00000 + 51 4PY 0.00000 0.00017 0.00076 -0.00007 0.00000 + 52 4PZ -0.00046 0.00000 0.00000 0.00000 -0.00008 + 53 5PX 0.00000 0.00097 0.00138 -0.00004 0.00000 + 54 5PY 0.00000 -0.00135 -0.00209 0.00005 0.00000 + 55 5PZ 0.00046 0.00000 0.00000 0.00000 0.00008 + 21 22 23 24 25 + 21 9D-1 0.00012 + 22 9D+2 0.00000 0.00119 + 23 9D-2 0.00000 -0.00055 0.00226 + 24 2 O 1S 0.00000 -0.00590 0.00074 1.04513 + 25 2S 0.00000 0.00894 -0.00165 -0.09080 0.22902 + 26 3S 0.00000 0.00773 -0.00270 -0.13037 0.25771 + 27 4S 0.00000 -0.00130 0.00035 -0.01487 0.02429 + 28 5PX 0.00000 0.01076 -0.00886 -0.00180 0.00418 + 29 5PY 0.00000 0.00874 -0.00274 0.01985 -0.04450 + 30 5PZ 0.00569 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00805 -0.00810 -0.00221 0.00470 + 32 6PY 0.00000 0.00312 -0.00195 0.01383 -0.03935 + 33 6PZ 0.00398 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00186 -0.00404 -0.00078 0.00202 + 35 7PY 0.00000 -0.00012 -0.00012 0.00118 -0.00396 + 36 7PZ 0.00048 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00037 0.00012 0.00069 -0.00184 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00029 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00061 0.00012 0.00127 -0.00287 + 41 8D-2 0.00000 0.00024 0.00045 0.00009 -0.00029 + 42 9D 0 0.00000 0.00032 -0.00002 -0.00091 0.00266 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00049 -0.00016 -0.00166 0.00479 + 46 9D-2 0.00000 0.00030 0.00038 -0.00030 0.00044 + 47 3 H 1S 0.00000 -0.00374 -0.01207 0.00297 -0.00801 + 48 2S 0.00000 -0.00276 -0.00804 0.00666 -0.01141 + 49 3S 0.00000 -0.00034 -0.00053 -0.00039 -0.00035 + 50 4PX 0.00000 -0.00062 0.00018 -0.00004 -0.00043 + 51 4PY 0.00000 -0.00005 0.00073 0.00106 -0.00156 + 52 4PZ 0.00010 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 -0.00083 0.00010 0.00069 -0.00133 + 54 5PY 0.00000 0.00135 -0.00004 -0.00287 0.00524 + 55 5PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.31653 + 27 4S 0.04713 0.01927 + 28 5PX 0.01181 0.01299 0.41320 + 29 5PY -0.13574 -0.07430 0.00619 0.31163 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.26932 + 31 6PX 0.01010 0.00836 0.29796 0.00924 0.00000 + 32 6PY -0.08096 -0.03450 0.00383 0.13991 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.18821 + 34 7PX 0.00366 0.00075 0.05886 0.00589 0.00000 + 35 7PY -0.00264 0.00105 0.00709 -0.00475 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.02284 + 37 8D 0 0.00033 0.00175 -0.00046 -0.00817 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.01366 + 40 8D+2 0.00117 0.00320 -0.00027 -0.01478 0.00000 + 41 8D-2 -0.00039 0.00045 0.01106 -0.00043 0.00000 + 42 9D 0 0.00211 -0.00053 0.00122 0.00287 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01455 + 45 9D+2 0.00412 -0.00076 0.00080 0.00419 0.00000 + 46 9D-2 0.00018 0.00024 0.00993 0.00047 0.00000 + 47 3 H 1S 0.00017 0.01044 0.06270 -0.01805 0.00000 + 48 2S 0.00268 0.00968 0.00897 -0.03780 0.00000 + 49 3S 0.00192 0.00206 0.00505 -0.00731 0.00000 + 50 4PX -0.00069 0.00060 -0.00436 -0.00144 0.00000 + 51 4PY -0.00086 0.00050 -0.00177 -0.00374 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00480 + 53 5PX 0.00093 0.00154 -0.01592 -0.00909 0.00000 + 54 5PY 0.00359 -0.00096 0.02541 0.00847 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00474 + 31 32 33 34 35 + 31 6PX 0.21633 + 32 6PY 0.00541 0.06488 + 33 6PZ 0.00000 0.00000 0.13153 + 34 7PX 0.04480 0.00377 0.00000 0.01220 + 35 7PY 0.00501 -0.00168 0.00000 0.00093 0.00031 + 36 7PZ 0.00000 0.00000 0.01596 0.00000 0.00000 + 37 8D 0 -0.00051 -0.00341 0.00000 -0.00025 0.00018 + 38 8D+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00954 0.00000 0.00000 + 40 8D+2 -0.00044 -0.00618 0.00000 -0.00026 0.00034 + 41 8D-2 0.00739 -0.00041 0.00000 0.00063 0.00020 + 42 9D 0 0.00088 0.00099 0.00000 0.00012 -0.00007 + 43 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.01017 0.00000 0.00000 + 45 9D+2 0.00070 0.00142 0.00000 0.00024 -0.00014 + 46 9D-2 0.00666 -0.00006 0.00000 0.00058 0.00015 + 47 3 H 1S 0.05593 -0.00149 0.00000 0.02663 0.00081 + 48 2S 0.01324 -0.01171 0.00000 0.01285 0.00093 + 49 3S 0.00402 -0.00289 0.00000 0.00142 0.00019 + 50 4PX -0.00304 -0.00056 0.00000 -0.00046 -0.00013 + 51 4PY -0.00198 -0.00181 0.00000 -0.00135 0.00011 + 52 4PZ 0.00000 0.00000 0.00335 0.00000 0.00000 + 53 5PX -0.01132 -0.00376 0.00000 -0.00192 -0.00009 + 54 5PY 0.01790 0.00304 0.00000 0.00281 0.00021 + 55 5PZ 0.00000 0.00000 -0.00331 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00194 + 37 8D 0 0.00000 0.00026 + 38 8D+1 -0.00002 0.00000 0.00000 + 39 8D-1 0.00116 0.00000 -0.00001 0.00069 + 40 8D+2 0.00000 0.00045 0.00000 0.00000 0.00082 + 41 8D-2 0.00000 0.00002 0.00000 0.00000 0.00002 + 42 9D 0 0.00000 -0.00011 0.00000 0.00000 -0.00020 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00123 0.00000 -0.00001 0.00074 0.00000 + 45 9D+2 0.00000 -0.00018 0.00000 0.00000 -0.00031 + 46 9D-2 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 47 3 H 1S 0.00000 0.00033 0.00000 0.00000 0.00082 + 48 2S 0.00000 0.00108 0.00000 0.00000 0.00218 + 49 3S 0.00000 0.00020 0.00000 0.00000 0.00037 + 50 4PX 0.00000 0.00004 0.00000 0.00000 0.00003 + 51 4PY 0.00000 0.00014 0.00000 0.00000 0.00023 + 52 4PZ 0.00041 0.00000 0.00000 0.00024 0.00000 + 53 5PX 0.00000 0.00028 0.00000 0.00000 0.00048 + 54 5PY 0.00000 -0.00031 0.00000 0.00000 -0.00053 + 55 5PZ -0.00040 0.00000 0.00000 -0.00024 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00053 + 42 9D 0 0.00006 0.00011 + 43 9D+1 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00079 + 45 9D+2 0.00001 0.00016 0.00000 0.00000 0.00025 + 46 9D-2 0.00048 0.00008 0.00000 0.00000 0.00005 + 47 3 H 1S -0.00319 -0.00253 0.00000 0.00000 -0.00300 + 48 2S -0.00287 -0.00151 0.00000 0.00000 -0.00167 + 49 3S -0.00007 -0.00018 0.00000 0.00000 -0.00025 + 50 4PX -0.00020 -0.00021 0.00000 0.00000 -0.00029 + 51 4PY 0.00024 0.00005 0.00000 0.00000 0.00001 + 52 4PZ 0.00000 0.00000 0.00000 0.00026 0.00000 + 53 5PX -0.00054 -0.00020 0.00000 0.00000 -0.00025 + 54 5PY 0.00092 0.00034 0.00000 0.00000 0.00042 + 55 5PZ 0.00000 0.00000 0.00000 -0.00026 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00043 + 47 3 H 1S -0.00334 0.21009 + 48 2S -0.00287 0.09908 0.05800 + 49 3S -0.00011 0.01057 0.00552 0.00068 + 50 4PX -0.00022 0.01072 0.00395 0.00051 0.00103 + 51 4PY 0.00021 -0.00991 -0.00436 -0.00038 -0.00048 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00053 0.00259 0.00325 0.00024 0.00041 + 54 5PY 0.00089 -0.00669 -0.00577 -0.00038 -0.00082 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 4PY 0.00058 + 52 4PZ 0.00000 0.00009 + 53 5PX -0.00003 0.00000 0.00101 + 54 5PY 0.00023 0.00000 -0.00150 0.00243 + 55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00008 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03047 + 2 2S -0.05603 0.16645 + 3 3S -0.07077 0.12340 0.11148 + 4 4S -0.00362 0.00252 0.00170 0.00411 + 5 5PX 0.01051 -0.02349 0.01394 0.00812 0.09656 + 6 5PY 0.00123 -0.01416 0.00962 -0.02682 -0.03923 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00805 -0.00663 -0.00025 0.00031 0.01119 + 9 6PY -0.01242 0.01725 0.01992 -0.00555 0.00074 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00194 -0.00240 -0.00291 -0.00048 -0.00343 + 12 7PY 0.00005 -0.00135 -0.00142 -0.00010 -0.00007 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00209 -0.00666 -0.00393 -0.00081 0.00009 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00285 -0.00828 -0.00417 -0.00268 -0.00462 + 18 8D-2 0.00225 -0.00576 -0.01083 0.00103 -0.00957 + 19 9D 0 -0.00005 0.00237 0.00115 0.00016 -0.00037 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00009 0.00118 0.00098 0.00130 0.00622 + 23 9D-2 0.00081 0.00079 0.00186 0.00021 0.00318 + 24 2 O 1S 0.00692 -0.01116 0.01087 0.00353 -0.00270 + 25 2S -0.01217 0.01952 -0.01380 -0.00263 0.00571 + 26 3S 0.00159 -0.02010 -0.04388 -0.01137 0.00164 + 27 4S 0.00758 -0.02093 -0.01343 -0.00763 -0.00108 + 28 5PX -0.01682 0.03582 0.09649 -0.00050 0.14215 + 29 5PY -0.04982 0.12208 0.08467 0.03049 0.01908 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX -0.01309 0.02769 0.06850 -0.00045 0.09666 + 32 6PY -0.02351 0.05118 0.03712 0.01327 0.00528 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX -0.00311 0.00657 0.01107 -0.00048 0.01051 + 35 7PY 0.00126 -0.00307 -0.00039 -0.00044 0.00234 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00146 -0.00383 -0.00230 -0.00080 -0.00057 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00272 -0.00721 -0.00444 -0.00145 -0.00096 + 41 8D-2 -0.00024 0.00048 0.00314 0.00019 0.00645 + 42 9D 0 0.00093 0.00000 -0.00020 0.00049 0.00175 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00145 0.00000 -0.00076 0.00068 0.00174 + 46 9D-2 -0.00044 0.00053 0.00278 0.00029 0.00602 + 47 3 H 1S -0.04855 0.10195 0.07312 -0.01631 -0.07500 + 48 2S 0.00537 0.01475 0.00445 -0.00999 -0.04731 + 49 3S -0.00018 0.00234 0.00222 -0.00141 -0.00314 + 50 4PX -0.00496 0.00923 0.00619 -0.00110 -0.00642 + 51 4PY 0.00336 -0.00671 -0.00406 0.00032 0.00397 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00538 -0.00346 -0.00530 -0.00117 -0.00820 + 54 5PY -0.00281 0.00173 0.00548 0.00149 0.01411 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.20516 + 7 5PZ 0.00000 0.09509 + 8 6PX 0.00150 0.00000 0.00164 + 9 6PY 0.03978 0.00000 0.00058 0.01330 + 10 6PZ 0.00000 0.04213 0.00000 0.00000 0.01866 + 11 7PX 0.00269 0.00000 -0.00029 -0.00021 0.00000 + 12 7PY -0.00023 0.00000 -0.00003 -0.00004 0.00000 + 13 7PZ 0.00000 -0.00036 0.00000 0.00000 -0.00016 + 14 8D 0 0.00686 0.00000 0.00038 0.00047 0.00000 + 15 8D+1 0.00000 -0.00098 0.00000 0.00000 -0.00043 + 16 8D-1 0.00000 -0.01537 0.00000 0.00000 -0.00681 + 17 8D+2 0.02175 0.00000 0.00033 0.00274 0.00000 + 18 8D-2 -0.01166 0.00000 -0.00140 -0.00480 0.00000 + 19 9D 0 -0.00206 0.00000 -0.00019 0.00000 0.00000 + 20 9D+1 0.00000 -0.00274 0.00000 0.00000 -0.00121 + 21 9D-1 0.00000 0.00338 0.00000 0.00000 0.00150 + 22 9D+2 -0.01081 0.00000 0.00033 -0.00098 0.00000 + 23 9D-2 -0.00061 0.00000 0.00037 0.00037 0.00000 + 24 2 O 1S 0.02720 0.00000 0.00289 -0.00902 0.00000 + 25 2S -0.05596 0.00000 -0.00491 0.00872 0.00000 + 26 3S -0.00736 0.00000 -0.00396 0.01770 0.00000 + 27 4S 0.04497 0.00000 0.00096 0.01053 0.00000 + 28 5PX 0.04647 0.00000 0.01797 0.03572 0.00000 + 29 5PY -0.18984 0.00000 -0.00390 -0.03295 0.00000 + 30 5PZ 0.00000 0.16003 0.00000 0.00000 0.07090 + 31 6PX 0.03260 0.00000 0.01217 0.02503 0.00000 + 32 6PY -0.07651 0.00000 -0.00155 -0.01519 0.00000 + 33 6PZ 0.00000 0.11183 0.00000 0.00000 0.04955 + 34 7PX 0.00739 0.00000 0.00136 0.00411 0.00000 + 35 7PY 0.00494 0.00000 0.00054 0.00081 0.00000 + 36 7PZ 0.00000 0.01357 0.00000 0.00000 0.00601 + 37 8D 0 0.00596 0.00000 0.00018 0.00077 0.00000 + 38 8D+1 0.00000 -0.00011 0.00000 0.00000 -0.00005 + 39 8D-1 0.00000 0.00811 0.00000 0.00000 0.00360 + 40 8D+2 0.01058 0.00000 0.00033 0.00134 0.00000 + 41 8D-2 0.00038 0.00000 0.00079 0.00104 0.00000 + 42 9D 0 -0.00406 0.00000 0.00007 -0.00057 0.00000 + 43 9D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 44 9D-1 0.00000 0.00864 0.00000 0.00000 0.00383 + 45 9D+2 -0.00618 0.00000 -0.00001 -0.00094 0.00000 + 46 9D-2 -0.00073 0.00000 0.00070 0.00077 0.00000 + 47 3 H 1S 0.11693 0.00000 -0.00796 0.03166 0.00000 + 48 2S 0.06816 0.00000 -0.00403 0.01123 0.00000 + 49 3S 0.01004 0.00000 -0.00016 0.00236 0.00000 + 50 4PX 0.00749 0.00000 -0.00078 0.00224 0.00000 + 51 4PY -0.00166 0.00000 0.00059 -0.00087 0.00000 + 52 4PZ 0.00000 0.00285 0.00000 0.00000 0.00126 + 53 5PX 0.00635 0.00000 -0.00074 -0.00010 0.00000 + 54 5PY -0.00879 0.00000 0.00138 0.00039 0.00000 + 55 5PZ 0.00000 -0.00282 0.00000 0.00000 -0.00125 + 11 12 13 14 15 + 11 7PX 0.00019 + 12 7PY 0.00003 0.00004 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00016 0.00002 0.00000 0.00048 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 16 8D-1 0.00000 0.00000 0.00006 0.00000 0.00016 + 17 8D+2 0.00044 -0.00002 0.00000 0.00102 0.00000 + 18 8D-2 0.00043 0.00012 0.00000 -0.00021 0.00000 + 19 9D 0 -0.00004 0.00001 0.00000 -0.00017 0.00000 + 20 9D+1 0.00000 0.00000 0.00001 0.00000 0.00003 + 21 9D-1 0.00000 0.00000 -0.00001 0.00000 -0.00003 + 22 9D+2 -0.00031 0.00006 0.00000 -0.00041 0.00000 + 23 9D-2 -0.00014 -0.00002 0.00000 -0.00003 0.00000 + 24 2 O 1S 0.00042 -0.00134 0.00000 0.00237 0.00000 + 25 2S -0.00102 0.00243 0.00000 -0.00442 0.00000 + 26 3S 0.00010 0.00322 0.00000 -0.00187 0.00000 + 27 4S 0.00062 0.00054 0.00000 0.00183 0.00000 + 28 5PX -0.00597 -0.00089 0.00000 0.00081 0.00000 + 29 5PY -0.00388 -0.00197 0.00000 -0.00941 0.00000 + 30 5PZ 0.00000 0.00000 -0.00060 0.00000 -0.00164 + 31 6PX -0.00412 -0.00063 0.00000 0.00046 0.00000 + 32 6PY -0.00150 -0.00106 0.00000 -0.00367 0.00000 + 33 6PZ 0.00000 0.00000 -0.00042 0.00000 -0.00115 + 34 7PX -0.00050 -0.00011 0.00000 0.00004 0.00000 + 35 7PY -0.00001 -0.00002 0.00000 0.00030 0.00000 + 36 7PZ 0.00000 0.00000 -0.00005 0.00000 -0.00014 + 37 8D 0 0.00012 0.00002 0.00000 0.00033 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.00003 0.00000 -0.00008 + 40 8D+2 0.00022 0.00005 0.00000 0.00059 0.00000 + 41 8D-2 -0.00026 -0.00003 0.00000 0.00003 0.00000 + 42 9D 0 -0.00009 0.00002 0.00000 -0.00014 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 -0.00003 0.00000 -0.00009 + 45 9D+2 -0.00009 0.00004 0.00000 -0.00022 0.00000 + 46 9D-2 -0.00025 -0.00002 0.00000 -0.00002 0.00000 + 47 3 H 1S 0.00140 -0.00084 0.00000 -0.00042 0.00000 + 48 2S 0.00185 -0.00012 0.00000 0.00140 0.00000 + 49 3S 0.00012 -0.00001 0.00000 0.00020 0.00000 + 50 4PX 0.00010 -0.00007 0.00000 -0.00014 0.00000 + 51 4PY -0.00003 0.00004 0.00000 0.00022 0.00000 + 52 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 + 53 5PX 0.00042 0.00005 0.00000 0.00028 0.00000 + 54 5PY -0.00062 -0.00001 0.00000 -0.00030 0.00000 + 55 5PZ 0.00000 0.00000 0.00001 0.00000 0.00003 + 16 17 18 19 20 + 16 8D-1 0.00248 + 17 8D+2 0.00000 0.00274 + 18 8D-2 0.00000 -0.00073 0.00286 + 19 9D 0 0.00000 -0.00036 0.00009 0.00008 + 20 9D+1 0.00044 0.00000 0.00000 0.00000 0.00008 + 21 9D-1 -0.00055 0.00000 0.00000 0.00000 -0.00010 + 22 9D+2 0.00000 -0.00138 -0.00004 0.00015 0.00000 + 23 9D-2 0.00000 -0.00015 -0.00048 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00622 -0.00149 -0.00220 0.00000 + 25 2S 0.00000 -0.01166 0.00288 0.00296 0.00000 + 26 3S 0.00000 -0.00614 0.00163 0.00248 0.00000 + 27 4S 0.00000 0.00446 -0.00257 -0.00031 0.00000 + 28 5PX 0.00000 0.00031 -0.02796 -0.00063 0.00000 + 29 5PY 0.00000 -0.02192 0.00648 0.00223 0.00000 + 30 5PZ -0.02587 0.00000 0.00000 0.00000 -0.00461 + 31 6PX 0.00000 0.00015 -0.01932 -0.00039 0.00000 + 32 6PY 0.00000 -0.00834 0.00285 0.00071 0.00000 + 33 6PZ -0.01808 0.00000 0.00000 0.00000 -0.00322 + 34 7PX 0.00000 0.00024 -0.00267 -0.00004 0.00000 + 35 7PY 0.00000 0.00064 -0.00060 -0.00012 0.00000 + 36 7PZ -0.00219 0.00000 0.00000 0.00000 -0.00039 + 37 8D 0 0.00000 0.00077 -0.00021 -0.00010 0.00000 + 38 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00131 0.00000 0.00000 0.00000 -0.00023 + 40 8D+2 0.00000 0.00137 -0.00035 -0.00019 0.00000 + 41 8D-2 0.00000 -0.00010 -0.00104 -0.00003 0.00000 + 42 9D 0 0.00000 -0.00047 0.00010 0.00005 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00140 0.00000 0.00000 0.00000 -0.00025 + 45 9D+2 0.00000 -0.00072 0.00029 0.00009 0.00000 + 46 9D-2 0.00000 -0.00022 -0.00088 -0.00001 0.00000 + 47 3 H 1S 0.00000 0.00840 -0.00569 0.00052 0.00000 + 48 2S 0.00000 0.00701 0.00008 -0.00027 0.00000 + 49 3S 0.00000 0.00091 -0.00058 -0.00004 0.00000 + 50 4PX 0.00000 0.00044 -0.00029 0.00008 0.00000 + 51 4PY 0.00000 0.00008 -0.00002 -0.00010 0.00000 + 52 4PZ -0.00046 0.00000 0.00000 0.00000 -0.00008 + 53 5PX 0.00000 0.00091 0.00089 -0.00006 0.00000 + 54 5PY 0.00000 -0.00127 -0.00145 0.00007 0.00000 + 55 5PZ 0.00046 0.00000 0.00000 0.00000 0.00008 + 21 22 23 24 25 + 21 9D-1 0.00012 + 22 9D+2 0.00000 0.00093 + 23 9D-2 0.00000 0.00018 0.00013 + 24 2 O 1S 0.00000 -0.00568 0.00010 1.04493 + 25 2S 0.00000 0.00842 -0.00013 -0.09035 0.22795 + 26 3S 0.00000 0.00698 -0.00052 -0.12972 0.25617 + 27 4S 0.00000 -0.00115 -0.00009 -0.01500 0.02460 + 28 5PX 0.00000 0.00566 0.00591 0.00262 -0.00629 + 29 5PY 0.00000 0.00739 0.00118 0.02103 -0.04729 + 30 5PZ 0.00569 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00385 0.00405 0.00143 -0.00392 + 32 6PY 0.00000 0.00230 0.00043 0.01454 -0.04104 + 33 6PZ 0.00398 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00029 0.00050 0.00058 -0.00119 + 35 7PY 0.00000 -0.00019 0.00008 0.00124 -0.00411 + 36 7PZ 0.00048 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00032 -0.00003 0.00064 -0.00173 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00029 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00055 -0.00006 0.00122 -0.00275 + 41 8D-2 0.00000 0.00031 0.00025 0.00003 -0.00015 + 42 9D 0 0.00000 0.00030 0.00004 -0.00089 0.00262 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00043 0.00003 -0.00161 0.00466 + 46 9D-2 0.00000 0.00035 0.00023 -0.00035 0.00055 + 47 3 H 1S 0.00000 -0.00750 -0.00119 0.00623 -0.01573 + 48 2S 0.00000 -0.00510 -0.00127 0.00868 -0.01621 + 49 3S 0.00000 -0.00051 -0.00005 -0.00024 -0.00069 + 50 4PX 0.00000 -0.00052 -0.00011 -0.00012 -0.00022 + 51 4PY 0.00000 0.00018 0.00007 0.00087 -0.00110 + 52 4PZ 0.00010 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 -0.00069 -0.00031 0.00057 -0.00104 + 54 5PY 0.00000 0.00117 0.00050 -0.00271 0.00486 + 55 5PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.31432 + 27 4S 0.04757 0.01918 + 28 5PX -0.00323 0.01602 0.31113 + 29 5PY -0.13973 -0.07349 -0.02094 0.30442 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.26932 + 31 6PX -0.00228 0.01084 0.21397 -0.01309 0.00000 + 32 6PY -0.08338 -0.03401 -0.01261 0.13554 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.18821 + 34 7PX -0.00096 0.00168 0.02752 -0.00244 0.00000 + 35 7PY -0.00285 0.00110 0.00566 -0.00513 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.02284 + 37 8D 0 0.00048 0.00172 0.00061 -0.00788 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.01366 + 40 8D+2 0.00135 0.00316 0.00096 -0.01446 0.00000 + 41 8D-2 -0.00019 0.00041 0.01243 -0.00006 0.00000 + 42 9D 0 0.00204 -0.00052 0.00077 0.00275 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01455 + 45 9D+2 0.00392 -0.00073 -0.00050 0.00385 0.00000 + 46 9D-2 0.00034 0.00021 0.01100 0.00075 0.00000 + 47 3 H 1S -0.01092 0.01267 -0.01253 -0.03805 0.00000 + 48 2S -0.00422 0.01107 -0.03783 -0.05025 0.00000 + 49 3S 0.00142 0.00216 0.00167 -0.00821 0.00000 + 50 4PX -0.00039 0.00054 -0.00234 -0.00090 0.00000 + 51 4PY -0.00019 0.00036 0.00275 -0.00254 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00480 + 53 5PX 0.00135 0.00146 -0.01309 -0.00834 0.00000 + 54 5PY 0.00305 -0.00085 0.02173 0.00749 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00474 + 31 32 33 34 35 + 31 6PX 0.14722 + 32 6PY -0.00812 0.06224 + 33 6PZ 0.00000 0.00000 0.13153 + 34 7PX 0.01901 -0.00127 0.00000 0.00258 + 35 7PY 0.00384 -0.00191 0.00000 0.00049 0.00029 + 36 7PZ 0.00000 0.00000 0.01596 0.00000 0.00000 + 37 8D 0 0.00037 -0.00324 0.00000 0.00007 0.00020 + 38 8D+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00954 0.00000 0.00000 + 40 8D+2 0.00057 -0.00599 0.00000 0.00011 0.00035 + 41 8D-2 0.00852 -0.00019 0.00000 0.00105 0.00022 + 42 9D 0 0.00051 0.00091 0.00000 -0.00001 -0.00008 + 43 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.01017 0.00000 0.00000 + 45 9D+2 -0.00037 0.00121 0.00000 -0.00016 -0.00016 + 46 9D-2 0.00754 0.00011 0.00000 0.00091 0.00017 + 47 3 H 1S -0.00598 -0.01361 0.00000 0.00353 -0.00024 + 48 2S -0.02527 -0.01925 0.00000 -0.00152 0.00028 + 49 3S 0.00124 -0.00344 0.00000 0.00038 0.00015 + 50 4PX -0.00138 -0.00024 0.00000 0.00016 -0.00011 + 51 4PY 0.00174 -0.00109 0.00000 0.00004 0.00017 + 52 4PZ 0.00000 0.00000 0.00335 0.00000 0.00000 + 53 5PX -0.00900 -0.00331 0.00000 -0.00105 -0.00006 + 54 5PY 0.01487 0.00244 0.00000 0.00168 0.00016 + 55 5PZ 0.00000 0.00000 -0.00331 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00194 + 37 8D 0 0.00000 0.00024 + 38 8D+1 -0.00002 0.00000 0.00000 + 39 8D-1 0.00116 0.00000 -0.00001 0.00069 + 40 8D+2 0.00000 0.00044 0.00000 0.00000 0.00080 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00011 0.00000 0.00000 -0.00019 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00123 0.00000 -0.00001 0.00074 0.00000 + 45 9D+2 0.00000 -0.00017 0.00000 0.00000 -0.00029 + 46 9D-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 47 3 H 1S 0.00000 0.00112 0.00000 0.00000 0.00172 + 48 2S 0.00000 0.00157 0.00000 0.00000 0.00275 + 49 3S 0.00000 0.00023 0.00000 0.00000 0.00041 + 50 4PX 0.00000 0.00002 0.00000 0.00000 0.00001 + 51 4PY 0.00000 0.00009 0.00000 0.00000 0.00018 + 52 4PZ 0.00041 0.00000 0.00000 0.00024 0.00000 + 53 5PX 0.00000 0.00025 0.00000 0.00000 0.00045 + 54 5PY 0.00000 -0.00027 0.00000 0.00000 -0.00048 + 55 5PZ -0.00040 0.00000 0.00000 -0.00024 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00052 + 42 9D 0 0.00006 0.00010 + 43 9D+1 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00079 + 45 9D+2 0.00003 0.00015 0.00000 0.00000 0.00024 + 46 9D-2 0.00046 0.00008 0.00000 0.00000 0.00006 + 47 3 H 1S -0.00218 -0.00286 0.00000 0.00000 -0.00396 + 48 2S -0.00224 -0.00171 0.00000 0.00000 -0.00227 + 49 3S -0.00003 -0.00020 0.00000 0.00000 -0.00029 + 50 4PX -0.00022 -0.00020 0.00000 0.00000 -0.00026 + 51 4PY 0.00018 0.00007 0.00000 0.00000 0.00007 + 52 4PZ 0.00000 0.00000 0.00000 0.00026 0.00000 + 53 5PX -0.00058 -0.00019 0.00000 0.00000 -0.00021 + 54 5PY 0.00097 0.00033 0.00000 0.00000 0.00037 + 55 5PZ 0.00000 0.00000 0.00000 -0.00026 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00042 + 47 3 H 1S -0.00255 0.15464 + 48 2S -0.00238 0.06458 0.03655 + 49 3S -0.00008 0.00808 0.00397 0.00057 + 50 4PX -0.00024 0.01221 0.00488 0.00058 0.00099 + 51 4PY 0.00016 -0.00658 -0.00229 -0.00023 -0.00057 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00056 0.00467 0.00455 0.00033 0.00035 + 54 5PY 0.00093 -0.00940 -0.00746 -0.00050 -0.00075 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 4PY 0.00038 + 52 4PZ 0.00000 0.00009 + 53 5PX -0.00015 0.00000 0.00093 + 54 5PY 0.00039 0.00000 -0.00140 0.00230 + 55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00008 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06739 + 2 2S -0.02645 0.37371 + 3 3S -0.03079 0.25771 0.36143 + 4 4S -0.00089 0.00712 0.01914 0.01158 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38261 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08694 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00285 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00051 0.00145 0.00030 0.00000 + 25 2S -0.00023 0.00620 -0.01190 -0.00158 0.00000 + 26 3S 0.00048 -0.01901 -0.05828 -0.01173 0.00000 + 27 4S 0.00107 -0.01645 -0.01641 -0.01209 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.01451 + 29 5PY -0.00219 0.04881 0.01918 0.00184 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.02369 + 32 6PY -0.00681 0.05418 0.02709 0.00389 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00423 + 35 7PY 0.00023 -0.00285 -0.00137 -0.00046 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.00006 0.00066 0.00008 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00022 0.00223 0.00032 0.00001 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00258 + 42 9D 0 -0.00021 0.00007 0.00010 -0.00001 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 -0.00059 0.00035 0.00056 -0.00002 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00642 + 47 3 H 1S -0.00361 0.04907 0.02594 -0.01550 0.07821 + 48 2S 0.00195 -0.00004 -0.03285 -0.02069 0.02757 + 49 3S 0.00002 0.00071 0.00028 -0.00305 0.00032 + 50 4PX -0.00074 0.00627 0.00297 -0.00009 0.00221 + 51 4PY -0.00027 0.00227 0.00039 -0.00005 0.00399 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00114 -0.00245 -0.00365 -0.00041 -0.00108 + 54 5PY 0.00036 -0.00036 -0.00225 -0.00036 0.00334 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.46225 + 7 5PZ 0.00000 0.19017 + 8 6PX 0.00000 0.00000 0.10883 + 9 6PY 0.05690 0.00000 0.00000 0.04132 + 10 6PZ 0.00000 0.04472 0.00000 0.00000 0.03733 + 11 7PX 0.00000 0.00000 0.01110 0.00000 0.00000 + 12 7PY 0.00023 0.00000 0.00000 0.00059 0.00000 + 13 7PZ 0.00000 -0.00011 0.00000 0.00000 -0.00019 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S -0.00298 0.00000 0.00000 0.00150 0.00000 + 25 2S 0.03540 0.00000 0.00000 -0.00603 0.00000 + 26 3S 0.00915 0.00000 0.00000 -0.01903 0.00000 + 27 4S -0.01235 0.00000 0.00000 -0.00942 0.00000 + 28 5PX 0.00000 0.00000 -0.01045 0.00000 0.00000 + 29 5PY 0.11518 0.00000 0.00000 0.00378 0.00000 + 30 5PZ 0.00000 0.03198 0.00000 0.00000 0.02184 + 31 6PX 0.00000 0.00000 -0.03376 0.00000 0.00000 + 32 6PY 0.04323 0.00000 0.00000 -0.00068 0.00000 + 33 6PZ 0.00000 0.06716 0.00000 0.00000 0.05479 + 34 7PX 0.00000 0.00000 -0.01904 0.00000 0.00000 + 35 7PY 0.00068 0.00000 0.00000 0.00038 0.00000 + 36 7PZ 0.00000 0.00529 0.00000 0.00000 0.00786 + 37 8D 0 0.00139 0.00000 0.00000 -0.00003 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00284 0.00000 0.00000 0.00065 + 40 8D+2 0.00419 0.00000 0.00000 -0.00010 0.00000 + 41 8D-2 0.00000 0.00000 0.00027 0.00000 0.00000 + 42 9D 0 -0.00018 0.00000 0.00000 0.00015 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00822 0.00000 0.00000 0.00305 + 45 9D+2 -0.00050 0.00000 0.00000 0.00046 0.00000 + 46 9D-2 0.00000 0.00000 0.00099 0.00000 0.00000 + 47 3 H 1S 0.03770 0.00000 0.04314 0.01096 0.00000 + 48 2S 0.01210 0.00000 0.02489 0.00142 0.00000 + 49 3S 0.00035 0.00000 0.00048 0.00030 0.00000 + 50 4PX 0.00465 0.00000 0.00003 0.00078 0.00000 + 51 4PY 0.00000 0.00000 0.00086 -0.00001 0.00000 + 52 4PZ 0.00000 0.00114 0.00000 0.00000 0.00071 + 53 5PX 0.00212 0.00000 0.00054 0.00019 0.00000 + 54 5PY -0.00407 0.00000 -0.00022 -0.00035 0.00000 + 55 5PZ 0.00000 -0.00168 0.00000 0.00000 -0.00179 + 11 12 13 14 15 + 11 7PX 0.00383 + 12 7PY 0.00000 0.00016 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00105 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00017 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00008 0.00000 -0.00029 0.00000 + 25 2S 0.00000 -0.00081 0.00000 0.00196 0.00000 + 26 3S 0.00000 -0.00207 0.00000 0.00059 0.00000 + 27 4S 0.00000 -0.00055 0.00000 -0.00007 0.00000 + 28 5PX -0.00181 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 -0.00017 0.00000 0.00262 0.00000 + 30 5PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 + 31 6PX -0.00726 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 -0.00051 0.00000 -0.00016 0.00000 + 33 6PZ 0.00000 0.00000 -0.00026 0.00000 0.00000 + 34 7PX -0.00547 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -0.00005 0.00000 0.00002 0.00000 + 36 7PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00006 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00009 0.00000 + 46 9D-2 -0.00002 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00226 -0.00052 0.00000 0.00061 0.00000 + 48 2S 0.00183 -0.00038 0.00000 -0.00006 0.00000 + 49 3S 0.00010 -0.00002 0.00000 0.00000 0.00000 + 50 4PX 0.00005 0.00000 0.00000 0.00002 0.00000 + 51 4PY 0.00001 0.00002 0.00000 0.00003 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 53 5PX 0.00059 0.00001 0.00000 0.00003 0.00000 + 54 5PY -0.00014 -0.00006 0.00000 0.00003 0.00000 + 55 5PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 + 16 17 18 19 20 + 16 8D-1 0.00497 + 17 8D+2 0.00000 0.00552 + 18 8D-2 0.00000 0.00000 0.00878 + 19 9D 0 0.00000 0.00000 0.00000 0.00016 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00016 + 21 9D-1 -0.00055 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00144 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00081 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00129 0.00000 0.00020 0.00000 + 25 2S 0.00000 0.00874 0.00000 -0.00113 0.00000 + 26 3S 0.00000 0.00307 0.00000 -0.00104 0.00000 + 27 4S 0.00000 -0.00030 0.00000 0.00004 0.00000 + 28 5PX 0.00000 0.00000 0.01989 0.00000 0.00000 + 29 5PY 0.00000 0.01025 0.00000 0.00020 0.00000 + 30 5PZ 0.01399 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.02039 0.00000 0.00000 + 32 6PY 0.00000 -0.00061 0.00000 0.00025 0.00000 + 33 6PZ 0.01387 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00091 0.00000 0.00000 + 35 7PY 0.00000 0.00007 0.00000 -0.00004 0.00000 + 36 7PZ 0.00037 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00003 0.00000 -0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00086 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00025 0.00000 0.00002 0.00000 + 41 8D-2 0.00000 0.00000 0.00061 0.00000 0.00000 + 42 9D 0 0.00000 0.00018 0.00000 0.00003 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00094 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.00003 0.00000 + 46 9D-2 0.00000 0.00000 0.00053 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00196 0.00777 -0.00014 0.00000 + 48 2S 0.00000 0.00035 0.00052 0.00009 0.00000 + 49 3S 0.00000 0.00000 0.00001 0.00000 0.00000 + 50 4PX 0.00000 -0.00015 0.00005 0.00001 0.00000 + 51 4PY 0.00000 -0.00009 -0.00003 0.00001 0.00000 + 52 4PZ -0.00022 0.00000 0.00000 0.00000 0.00005 + 53 5PX 0.00000 -0.00029 0.00009 -0.00002 0.00000 + 54 5PY 0.00000 0.00039 0.00045 -0.00002 0.00000 + 55 5PZ 0.00012 0.00000 0.00000 0.00000 -0.00008 + 21 22 23 24 25 + 21 9D-1 0.00024 + 22 9D+2 0.00000 0.00212 + 23 9D-2 0.00000 0.00000 0.00239 + 24 2 O 1S 0.00000 0.00090 0.00000 2.09006 + 25 2S 0.00000 -0.00579 0.00000 -0.04079 0.45698 + 26 3S 0.00000 -0.00543 0.00000 -0.04781 0.40711 + 27 4S 0.00000 0.00031 0.00000 -0.00209 0.01897 + 28 5PX 0.00000 0.00000 0.00069 0.00000 0.00000 + 29 5PY 0.00000 0.00129 0.00000 0.00000 0.00000 + 30 5PZ -0.00267 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00249 0.00000 0.00000 + 32 6PY 0.00000 0.00173 0.00000 0.00000 0.00000 + 33 6PZ -0.00491 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00125 0.00000 0.00000 + 35 7PY 0.00000 -0.00008 0.00000 0.00000 0.00000 + 36 7PZ -0.00034 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 42 9D 0 0.00000 -0.00013 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00010 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00151 0.00442 0.00000 -0.00019 + 48 2S 0.00000 -0.00059 0.00173 0.00025 -0.00281 + 49 3S 0.00000 -0.00001 0.00001 -0.00001 -0.00014 + 50 4PX 0.00000 0.00029 0.00000 0.00000 0.00000 + 51 4PY 0.00000 -0.00003 -0.00016 0.00000 0.00002 + 52 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00064 -0.00004 0.00002 -0.00024 + 54 5PY 0.00000 -0.00091 -0.00017 0.00019 -0.00201 + 55 5PZ -0.00006 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.63085 + 27 4S 0.06909 0.03845 + 28 5PX 0.00000 0.00000 0.72433 + 29 5PY 0.00000 0.00000 0.00000 0.61605 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.53865 + 31 6PX 0.00000 0.00000 0.25662 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.13807 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.18869 + 34 7PX 0.00000 0.00000 0.01129 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.00129 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00597 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00062 0.00466 -0.00030 -0.00064 0.00000 + 48 2S -0.00037 0.00986 0.00084 -0.00496 0.00000 + 49 3S 0.00096 0.00258 -0.00007 -0.00030 0.00000 + 50 4PX -0.00004 0.00005 0.00001 -0.00002 0.00000 + 51 4PY 0.00007 -0.00008 0.00001 0.00007 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 53 5PX 0.00045 0.00063 -0.00027 -0.00115 0.00000 + 54 5PY -0.00252 0.00074 0.00310 -0.00134 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00041 + 31 32 33 34 35 + 31 6PX 0.36354 + 32 6PY 0.00000 0.12712 + 33 6PZ 0.00000 0.00000 0.26305 + 34 7PX 0.03642 0.00000 0.00000 0.01477 + 35 7PY 0.00000 -0.00205 0.00000 0.00000 0.00060 + 36 7PZ 0.00000 0.00000 0.01822 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00390 -0.00228 0.00000 -0.00512 0.00019 + 48 2S 0.00174 -0.00865 0.00000 -0.00330 0.00068 + 49 3S -0.00029 -0.00068 0.00000 -0.00033 0.00012 + 50 4PX 0.00004 -0.00008 0.00000 -0.00002 -0.00002 + 51 4PY -0.00002 0.00042 0.00000 -0.00009 -0.00001 + 52 4PZ 0.00000 0.00000 0.00026 0.00000 0.00000 + 53 5PX -0.00186 -0.00175 0.00000 -0.00091 -0.00004 + 54 5PY 0.00810 -0.00141 0.00000 0.00108 -0.00001 + 55 5PZ 0.00000 0.00000 -0.00145 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00387 + 37 8D 0 0.00000 0.00050 + 38 8D+1 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00138 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00162 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00012 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00076 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00031 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 48 2S 0.00000 -0.00004 0.00000 0.00000 -0.00008 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004 + 54 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 55 5PZ -0.00035 0.00000 0.00000 -0.00002 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00105 + 42 9D 0 0.00000 0.00021 + 43 9D+1 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00157 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00049 + 46 9D-2 0.00048 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00007 0.00053 0.00000 0.00000 0.00068 + 48 2S 0.00011 0.00029 0.00000 0.00000 0.00036 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00001 + 50 4PX 0.00000 0.00002 0.00000 0.00000 0.00006 + 51 4PY 0.00001 0.00001 0.00000 0.00000 0.00001 + 52 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 53 5PX -0.00001 0.00001 0.00000 0.00000 0.00009 + 54 5PY 0.00007 0.00004 0.00000 0.00000 -0.00003 + 55 5PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00086 + 47 3 H 1S 0.00082 0.36473 + 48 2S 0.00068 0.11209 0.09455 + 49 3S 0.00000 0.00566 0.00671 0.00125 + 50 4PX 0.00001 0.00000 0.00000 0.00000 0.00203 + 51 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00009 0.00000 0.00000 0.00000 0.00036 + 54 5PY 0.00027 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 4PY 0.00095 + 52 4PZ 0.00000 0.00017 + 53 5PX 0.00000 0.00000 0.00194 + 54 5PY 0.00029 0.00000 0.00000 0.00473 + 55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00017 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99961 0.99991 0.99970 0.00021 + 2 2S 0.74123 0.40106 0.34017 0.06089 + 3 3S 0.55914 0.33323 0.22591 0.10732 + 4 4S -0.02305 -0.00577 -0.01728 0.01151 + 5 5PX 0.62994 0.44328 0.18666 0.25662 + 6 5PY 0.76543 0.41588 0.34955 0.06632 + 7 5PZ 0.34974 0.17487 0.17487 0.00000 + 8 6PX 0.21461 0.19086 0.02375 0.16711 + 9 6PY 0.08307 0.05179 0.03128 0.02051 + 10 6PZ 0.16897 0.08449 0.08449 0.00000 + 11 7PX 0.00792 0.01133 -0.00341 0.01474 + 12 7PY -0.00406 -0.00185 -0.00221 0.00037 + 13 7PZ -0.00070 -0.00035 -0.00035 0.00000 + 14 8D 0 0.00628 0.00355 0.00273 0.00082 + 15 8D+1 0.00006 0.00003 0.00003 0.00000 + 16 8D-1 0.03435 0.01717 0.01717 0.00000 + 17 8D+2 0.02659 0.01329 0.01330 -0.00001 + 18 8D-2 0.06077 0.04021 0.02056 0.01965 + 19 9D 0 -0.00160 -0.00074 -0.00086 0.00011 + 20 9D+1 0.00016 0.00008 0.00008 0.00000 + 21 9D-1 -0.00828 -0.00414 -0.00414 0.00000 + 22 9D+2 -0.00853 -0.00380 -0.00473 0.00094 + 23 9D-2 0.01339 0.01721 -0.00381 0.02102 + 24 2 O 1S 1.99919 0.99960 0.99959 0.00001 + 25 2S 0.86171 0.43150 0.43021 0.00129 + 26 3S 0.95387 0.47612 0.47775 -0.00163 + 27 4S 0.07665 0.03902 0.03763 0.00139 + 28 5PX 1.01839 0.57112 0.44727 0.12385 + 29 5PY 0.94529 0.47695 0.46835 0.00860 + 30 5PZ 0.79798 0.39899 0.39899 0.00000 + 31 6PX 0.66593 0.35413 0.31180 0.04233 + 32 6PY 0.37029 0.18339 0.18690 -0.00351 + 33 6PZ 0.59942 0.29971 0.29971 0.00000 + 34 7PX 0.02722 0.00774 0.01948 -0.01173 + 35 7PY -0.00530 -0.00302 -0.00229 -0.00073 + 36 7PZ 0.04088 0.02044 0.02044 0.00000 + 37 8D 0 0.00242 0.00122 0.00120 0.00002 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00646 0.00323 0.00323 0.00000 + 40 8D+2 0.00784 0.00392 0.00392 0.00000 + 41 8D-2 0.00521 0.00282 0.00240 0.00042 + 42 9D 0 0.00095 0.00051 0.00044 0.00007 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.01446 0.00723 0.00723 0.00000 + 45 9D+2 0.00178 0.00115 0.00063 0.00051 + 46 9D-2 0.01102 0.00614 0.00487 0.00127 + 47 3 H 1S 0.71710 0.39568 0.32141 0.07427 + 48 2S 0.22578 0.11774 0.10804 0.00970 + 49 3S 0.01499 0.00705 0.00794 -0.00089 + 50 4PX 0.01879 0.00984 0.00895 0.00090 + 51 4PY 0.00867 0.00491 0.00375 0.00116 + 52 4PZ 0.00223 0.00112 0.00112 0.00000 + 53 5PX -0.00543 -0.00060 -0.00483 0.00424 + 54 5PY 0.00694 0.00364 0.00330 0.00034 + 55 5PZ -0.00575 -0.00287 -0.00287 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.921121 0.421189 0.272724 + 2 O 0.421189 7.990446 -0.009985 + 3 H 0.272724 -0.009985 0.720576 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.919585 -0.146345 -0.025099 + 2 O -0.146345 0.322020 -0.013522 + 3 H -0.025099 -0.013522 0.128329 + Mulliken charges and spin densities: + 1 2 + 1 C 0.384966 0.748141 + 2 O -0.401651 0.162152 + 3 H 0.016685 0.089707 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.401651 0.837848 + 2 O -0.401651 0.162152 + Electronic spatial extent (au): = 50.7372 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.9301 Y= 1.9931 Z= 0.0000 Tot= 2.1994 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.3603 YY= -11.5772 ZZ= -10.9807 + XY= -1.1019 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0543 YY= -0.2711 ZZ= 0.3254 + XY= -1.1019 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.4040 YYY= -1.7926 ZZZ= 0.0000 XYY= -1.7854 + XXY= -0.3467 XXZ= 0.0000 XZZ= -0.1906 YZZ= -0.5612 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.7161 YYYY= -40.1716 ZZZZ= -9.7969 XXXY= 0.7605 + XXXZ= 0.0000 YYYX= -0.1807 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.9842 XXZZ= -4.2191 YYZZ= -8.2247 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5966 + N-N= 2.648830242808D+01 E-N=-3.199274725487D+02 KE= 1.130611042765D+02 + Symmetry A' KE= 1.093614453366D+02 + Symmetry A" KE= 3.699658939915D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.628517 29.202514 + 2 O -11.370936 16.037633 + 3 O -1.466257 2.790730 + 4 O -0.857908 1.838793 + 5 O -0.710156 1.979056 + 6 O -0.646236 1.849829 + 7 O -0.583098 2.008131 + 8 O -0.380882 1.647730 + 9 V 0.034441 0.083063 + 10 V 0.067843 0.461108 + 11 V 0.089130 0.140842 + 12 V 0.099066 0.162202 + 13 V 0.147848 0.976937 + 14 V 0.161308 0.299034 + 15 V 0.219965 0.271595 + 16 V 0.248187 0.431314 + 17 V 0.258001 0.525786 + 18 V 0.286580 0.697002 + 19 V 0.330535 0.639807 + 20 V 0.363447 0.533440 + 21 V 0.418519 0.583121 + 22 V 0.471445 0.665461 + 23 V 0.510387 0.775160 + 24 V 0.516100 0.816027 + 25 V 0.582402 0.885262 + 26 V 0.622244 0.816635 + 27 V 0.654482 1.348266 + 28 V 0.715574 1.454225 + 29 V 0.790542 1.745262 + 30 V 0.852194 1.705018 + 31 V 0.908666 2.436862 + 32 V 0.978495 1.857967 + 33 V 1.137245 1.342131 + 34 V 1.155838 1.556968 + 35 V 1.215626 2.067996 + 36 V 1.218146 1.961858 + 37 V 1.401852 2.819893 + 38 V 1.512899 2.138661 + 39 V 1.546922 2.590682 + 40 V 1.663658 3.836820 + 41 V 1.664099 2.684661 + 42 V 1.798095 3.503987 + 43 V 1.880949 2.565929 + 44 V 1.959523 3.307901 + 45 V 2.136322 3.281666 + 46 V 2.156691 2.683307 + 47 V 2.184876 3.250237 + 48 V 2.364660 3.765630 + 49 V 2.710570 4.126222 + 50 V 3.103928 5.067030 + 51 V 3.615451 4.861213 + 52 V 3.618529 4.866564 + 53 V 3.710006 5.024535 + 54 V 3.769212 5.086011 + 55 V 4.048271 5.915854 + Total kinetic energy from orbitals= 1.147088343696D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.36939 415.26106 148.17547 138.51618 + 2 O(17) 0.02652 -16.07846 -5.73719 -5.36320 + 3 H(1) 0.04811 215.03689 76.73051 71.72859 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.474926 -0.115958 -0.358968 + 2 Atom 0.753741 -0.301907 -0.451834 + 3 Atom 0.027014 0.006886 -0.033900 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.432447 0.000000 0.000000 + 2 Atom 0.328632 0.000000 0.000000 + 3 Atom -0.033433 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3590 -48.170 -17.188 -16.068 0.0000 0.0000 1.0000 + 1 C(13) Bbb -0.3442 -46.195 -16.483 -15.409 -0.4668 0.8843 0.0000 + Bcc 0.7032 94.365 33.672 31.477 0.8843 0.4668 0.0000 + + Baa -0.4518 32.694 11.666 10.906 0.0000 0.0000 1.0000 + 2 O(17) Bbb -0.3959 28.644 10.221 9.554 -0.2749 0.9615 0.0000 + Bcc 0.8477 -61.338 -21.887 -20.460 0.9615 0.2749 0.0000 + + Baa -0.0339 -18.087 -6.454 -6.033 0.0000 0.0000 1.0000 + 3 H(1) Bbb -0.0180 -9.585 -3.420 -3.197 0.5966 0.8026 0.0000 + Bcc 0.0519 27.673 9.874 9.231 0.8026 -0.5966 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H1O1(2)\LOOS\05-A + pr-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full g + fprint\\G2\\0,2\C\O,1,1.17621067\H,1,1.12859543,2,124.03532275\\Versio + n=ES64L-G09RevD.01\State=2-A'\HF=-113.2615532\MP2=-113.5828209\MP3=-11 + 3.5826404\PUHF=-113.2615532\PMP2-0=-113.5828209\MP4SDQ=-113.5929732\CC + SD=-113.5914543\CCSD(T)=-113.6041265\RMSD=3.909e-09\PG=CS [SG(C1H1O1)] + \\@ + + + NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE + WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. + -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 + Job cpu time: 0 days 0 hours 0 minutes 31.2 seconds. + File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:00:04 2019. diff --git a/G09/Small_core/Molecules/avdz/HCO.xyz b/G09/Small_core/Molecules/avdz/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Small_core/Molecules/avdz/HCl.inp b/G09/Small_core/Molecules/avdz/HCl.inp new file mode 100644 index 0000000..4b0533f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Small_core/Molecules/avdz/HCl.out b/G09/Small_core/Molecules/avdz/HCl.out new file mode 100644 index 0000000..27c54ce --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HCl.out @@ -0,0 +1,1537 @@ + Entering Gaussian System, Link 0=g09 + Input=HCl.inp + Output=HCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7382.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7383. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:00:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + H 1 R + Variables: + R 1.28367 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 1 + AtmWgt= 34.9688527 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 2.7928460 + AtZNuc= 17.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.283673 + --------------------------------------------------------------------- + Stoichiometry ClH + Framework group C*V[C*(HCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.071315 + 2 1 0 0.000000 0.000000 -1.212358 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 + Leave Link 202 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.134766159317 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.134766159317 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.134766159317 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.134766159317 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.134766159317 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.134766159317 + 0.1960000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 0.000000000000 -2.291024708397 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 0.000000000000 -2.291024708397 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.291024708397 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.291024708397 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.291024708397 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 36 basis functions, 92 primitive gaussians, 38 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 7.0080237444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 36 RedAO= T EigKep= 4.64D-03 NBF= 18 2 8 8 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8 + Leave Link 302 at Fri Apr 5 16:00:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:00:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -459.645437999353 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 16:00:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1095155. + IVT= 23454 IEndB= 23454 NGot= 33554432 MDV= 33406005 + LenX= 33406005 LenY= 33404120 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -460.081535704177 + DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.081535704177 IErMin= 1 ErrMin= 2.70D-02 + ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-02 BMatP= 4.27D-02 + IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.546 Goal= None Shift= 0.000 + GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.57D-03 MaxDP=3.83D-02 OVMax= 2.25D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -460.092273202047 Delta-E= -0.010737497870 Rises=F Damp=F + DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.092273202047 IErMin= 2 ErrMin= 1.71D-03 + ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 4.27D-02 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 + Coeff-Com: -0.352D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.346D-01 0.103D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=5.36D-04 MaxDP=4.29D-03 DE=-1.07D-02 OVMax= 7.12D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -460.092555127723 Delta-E= -0.000281925676 Rises=F Damp=F + DIIS: error= 7.96D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.092555127723 IErMin= 3 ErrMin= 7.96D-04 + ErrMax= 7.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.91D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.96D-03 + Coeff-Com: -0.296D-02 0.751D-01 0.928D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.293D-02 0.745D-01 0.928D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=1.46D-04 MaxDP=2.09D-03 DE=-2.82D-04 OVMax= 2.83D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -460.092586210053 Delta-E= -0.000031082330 Rises=F Damp=F + DIIS: error= 2.91D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.092586210053 IErMin= 4 ErrMin= 2.91D-04 + ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.88D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 + Coeff-Com: 0.254D-02-0.114D+00-0.542D-01 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.254D-02-0.114D+00-0.540D-01 0.117D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=6.38D-05 MaxDP=4.80D-04 DE=-3.11D-05 OVMax= 1.10D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -460.092592255551 Delta-E= -0.000006045498 Rises=F Damp=F + DIIS: error= 6.55D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.092592255551 IErMin= 5 ErrMin= 6.55D-05 + ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-08 BMatP= 2.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01 + Coeff: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=1.63D-04 DE=-6.05D-06 OVMax= 3.66D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -460.092592537562 Delta-E= -0.000000282011 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.092592537562 IErMin= 6 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 7.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01 + Coeff: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=2.88D-06 MaxDP=2.78D-05 DE=-2.82D-07 OVMax= 4.93D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -460.092592545086 Delta-E= -0.000000007524 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.092592545086 IErMin= 7 ErrMin= 1.41D-06 + ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-11 BMatP= 2.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01 + Coeff-Com: 0.980D+00 + Coeff: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01 + Coeff: 0.980D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=3.98D-07 MaxDP=3.98D-06 DE=-7.52D-09 OVMax= 6.36D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -460.092592545199 Delta-E= -0.000000000113 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.092592545199 IErMin= 8 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 6.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01 + Coeff-Com: -0.134D+00 0.115D+01 + Coeff: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01 + Coeff: -0.134D+00 0.115D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=4.95D-08 MaxDP=6.12D-07 DE=-1.13D-10 OVMax= 5.13D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -460.092592545199 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.15D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.092592545199 IErMin= 9 ErrMin= 2.15D-08 + ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 5.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02 + Coeff-Com: 0.318D-01-0.374D+00 0.134D+01 + Coeff: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02 + Coeff: 0.318D-01-0.374D+00 0.134D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=8.25D-09 MaxDP=9.32D-08 DE=-2.27D-13 OVMax= 1.22D-07 + + SCF Done: E(ROHF) = -460.092592545 A.U. after 9 cycles + NFock= 9 Conv=0.82D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.600579396534D+02 PE=-1.109753142828D+03 EE= 1.825945868849D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:00:05 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.16D-06 + Largest core mixing into a valence orbital is 2.26D-06 + Largest valence mixing into a core orbital is 3.16D-06 + Largest core mixing into a valence orbital is 2.26D-06 + Range of M.O.s used for correlation: 2 36 + NBasis= 36 NAE= 9 NBE= 9 NFC= 1 NFV= 0 + NROrb= 35 NOA= 8 NOB= 8 NVA= 27 NVB= 27 + Singles contribution to E2= -0.2820596878D-15 + Leave Link 801 at Fri Apr 5 16:00:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33352321 + LASXX= 36898 LTotXX= 36898 LenRXX= 36898 + LTotAB= 43352 MaxLAS= 207480 LenRXY= 207480 + NonZer= 220920 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 965274 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 8 LenV= 33352321 + LASXX= 36898 LTotXX= 36898 LenRXX= 207480 + LTotAB= 25904 MaxLAS= 207480 LenRXY= 25904 + NonZer= 220920 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 954280 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8253748857D-02 E2= -0.2112761553D-01 + alpha-beta T2 = 0.4649822842D-01 E2= -0.1242042379D+00 + beta-beta T2 = 0.8253748857D-02 E2= -0.2112761553D-01 + ANorm= 0.1031021690D+01 + E2 = -0.1664594689D+00 EUMP2 = -0.46025905201414D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.46009259255D+03 E(PMP2)= -0.46025905201D+03 + Leave Link 804 at Fri Apr 5 16:00:06 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046017. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.18929646D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.0469077D-02 conv= 1.00D-05. + RLE energy= -0.1629941859 + E3= -0.15390691D-01 EROMP3= -0.46027444271D+03 + E4(SDQ)= -0.25832722D-03 ROMP4(SDQ)= -0.46027470103D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16292051 E(Corr)= -460.25551306 + NORM(A)= 0.10295643D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.6621148D-01 conv= 1.00D-05. + RLE energy= -0.1666425757 + DE(Corr)= -0.17809447 E(CORR)= -460.27068701 Delta=-1.52D-02 + NORM(A)= 0.10309664D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3458625D-01 conv= 1.00D-05. + RLE energy= -0.1755093408 + DE(Corr)= -0.17879697 E(CORR)= -460.27138951 Delta=-7.03D-04 + NORM(A)= 0.10349057D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.9088477D-02 conv= 1.00D-05. + RLE energy= -0.1817195580 + DE(Corr)= -0.18061929 E(CORR)= -460.27321183 Delta=-1.82D-03 + NORM(A)= 0.10381340D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.3218391D-03 conv= 1.00D-05. + RLE energy= -0.1816632709 + DE(Corr)= -0.18197405 E(CORR)= -460.27456659 Delta=-1.35D-03 + NORM(A)= 0.10381242D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.3666178D-03 conv= 1.00D-05. + RLE energy= -0.1820424038 + DE(Corr)= -0.18196282 E(CORR)= -460.27455536 Delta= 1.12D-05 + NORM(A)= 0.10383315D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.0165446D-04 conv= 1.00D-05. + RLE energy= -0.1820410354 + DE(Corr)= -0.18204151 E(CORR)= -460.27463405 Delta=-7.87D-05 + NORM(A)= 0.10383311D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.4349351D-05 conv= 1.00D-05. + RLE energy= -0.1820411856 + DE(Corr)= -0.18204125 E(CORR)= -460.27463379 Delta= 2.59D-07 + NORM(A)= 0.10383311D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.6034939D-06 conv= 1.00D-05. + RLE energy= -0.1820412109 + DE(Corr)= -0.18204119 E(CORR)= -460.27463374 Delta= 5.69D-08 + NORM(A)= 0.10383311D+01 + CI/CC converged in 9 iterations to DelEn= 5.69D-08 Conv= 1.00D-07 ErrA1= 5.60D-06 Conv= 1.00D-05 + Largest amplitude= 4.56D-02 + Time for triples= 13.69 seconds. + T4(CCSD)= -0.42504640D-02 + T5(CCSD)= 0.66178394D-04 + CCSD(T)= -0.46027881802D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:01:07 2019, MaxMem= 33554432 cpu: 16.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133 + Alpha occ. eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722 + Alpha virt. eigenvalues -- 0.03507 0.12598 0.13819 0.13819 0.18012 + Alpha virt. eigenvalues -- 0.21465 0.31919 0.31919 0.47142 0.47142 + Alpha virt. eigenvalues -- 0.49173 0.57500 0.60796 0.60796 0.89388 + Alpha virt. eigenvalues -- 0.92358 0.92358 1.03226 1.38594 1.38594 + Alpha virt. eigenvalues -- 1.38621 1.38621 1.44958 1.78527 1.85675 + Alpha virt. eigenvalues -- 1.85675 2.42324 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133 + 1 1 Cl 1S 1.00144 -0.27900 -0.00149 0.00000 0.00000 + 2 2S -0.00489 1.03826 0.00530 0.00000 0.00000 + 3 3S 0.00110 0.04077 -0.00111 0.00000 0.00000 + 4 4S -0.00157 -0.03048 0.00127 0.00000 0.00000 + 5 5S -0.00028 -0.00431 0.00015 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99975 + 7 6PY 0.00000 0.00000 0.00000 0.99975 0.00000 + 8 6PZ -0.00004 -0.00465 0.99913 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00030 + 10 7PY 0.00000 0.00000 0.00000 0.00030 0.00000 + 11 7PZ -0.00006 -0.00215 0.00224 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00184 + 13 8PY 0.00000 0.00000 0.00000 0.00184 0.00000 + 14 8PZ 0.00061 0.01114 0.00026 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00048 + 16 9PY 0.00000 0.00000 0.00000 -0.00048 0.00000 + 17 9PZ 0.00009 0.00152 -0.00025 0.00000 0.00000 + 18 10D 0 0.00004 0.00101 -0.00038 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00026 + 20 10D-1 0.00000 0.00000 0.00000 -0.00026 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00017 -0.00318 0.00043 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00006 + 25 11D-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00007 0.00123 -0.00088 0.00000 0.00000 + 29 2S 0.00114 0.02033 -0.00058 0.00000 0.00000 + 30 3S 0.00003 0.00041 -0.00008 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00012 + 32 4PY 0.00000 0.00000 0.00000 0.00012 0.00000 + 33 4PZ -0.00004 -0.00078 -0.00034 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 -0.00023 + 35 5PY 0.00000 0.00000 0.00000 -0.00023 0.00000 + 36 5PZ 0.00051 0.00894 -0.00026 0.00000 0.00000 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722 0.03507 + 1 1 Cl 1S 0.07981 0.02317 0.00000 0.00000 -0.01167 + 2 2S -0.28559 -0.08626 0.00000 0.00000 0.04046 + 3 3S 0.48251 0.14572 0.00000 0.00000 -0.08001 + 4 4S 0.48771 0.25269 0.00000 0.00000 -0.23782 + 5 5S 0.00917 0.06214 0.00000 0.00000 -1.51357 + 6 6PX 0.00000 0.00000 -0.26534 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.26534 0.00000 + 8 6PZ 0.03134 -0.21909 0.00000 0.00000 -0.03638 + 9 7PX 0.00000 0.00000 0.64775 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.64775 0.00000 + 11 7PZ -0.05943 0.50993 0.00000 0.00000 0.08088 + 12 8PX 0.00000 0.00000 0.46810 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.46810 0.00000 + 14 8PZ -0.01118 0.26539 0.00000 0.00000 0.34675 + 15 9PX 0.00000 0.00000 0.03365 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.03365 0.00000 + 17 9PZ -0.00003 -0.00558 0.00000 0.00000 0.53448 + 18 10D 0 0.01684 -0.05303 0.00000 0.00000 0.01309 + 19 10D+1 0.00000 0.00000 -0.01209 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 -0.01209 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.01008 -0.00556 0.00000 0.00000 -0.07133 + 24 11D+1 0.00000 0.00000 -0.00820 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.00820 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.18571 -0.36629 0.00000 0.00000 0.04243 + 29 2S 0.00752 -0.13627 0.00000 0.00000 0.73133 + 30 3S 0.00432 -0.01506 0.00000 0.00000 1.91441 + 31 4PX 0.00000 0.00000 0.02092 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.02092 0.00000 + 33 4PZ 0.02971 -0.03397 0.00000 0.00000 -0.01188 + 34 5PX 0.00000 0.00000 0.01463 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.01463 0.00000 + 36 5PZ -0.00450 -0.00710 0.00000 0.00000 0.22892 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.12598 0.13819 0.13819 0.18012 0.21465 + 1 1 Cl 1S -0.00714 0.00000 0.00000 -0.02161 -0.01572 + 2 2S 0.05475 0.00000 0.00000 0.06456 0.04225 + 3 3S -0.00556 0.00000 0.00000 -0.16451 -0.12595 + 4 4S -0.45785 0.00000 0.00000 0.04128 0.05461 + 5 5S -0.65265 0.00000 0.00000 2.20126 4.70005 + 6 6PX 0.00000 0.06835 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.06835 0.00000 0.00000 + 8 6PZ 0.03181 0.00000 0.00000 -0.12446 0.04744 + 9 7PX 0.00000 -0.14576 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 -0.14576 0.00000 0.00000 + 11 7PZ -0.06935 0.00000 0.00000 0.32413 -0.06030 + 12 8PX 0.00000 -0.46264 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 -0.46264 0.00000 0.00000 + 14 8PZ -0.02504 0.00000 0.00000 -0.08276 -1.42737 + 15 9PX 0.00000 1.24614 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 1.24614 0.00000 0.00000 + 17 9PZ 1.54805 0.00000 0.00000 -0.60583 -1.23893 + 18 10D 0 0.04954 0.00000 0.00000 0.05059 -0.09982 + 19 10D+1 0.00000 0.01349 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.01349 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.08558 0.00000 0.00000 0.23504 0.23631 + 24 11D+1 0.00000 -0.03919 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.03919 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.08177 0.00000 0.00000 0.22069 -0.18518 + 29 2S 1.06628 0.00000 0.00000 -0.53797 -3.40525 + 30 3S 0.41773 0.00000 0.00000 -1.57078 -1.72200 + 31 4PX 0.00000 0.00731 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.00731 0.00000 0.00000 + 33 4PZ 0.01615 0.00000 0.00000 -0.01280 -0.02389 + 34 5PX 0.00000 -0.09531 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 -0.09531 0.00000 0.00000 + 36 5PZ 0.13808 0.00000 0.00000 -0.93088 -0.84188 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.31919 0.31919 0.47142 0.47142 0.49173 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01068 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.06383 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.03868 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.11921 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.68106 + 6 6PX 0.00000 0.02970 0.00000 0.00000 0.00000 + 7 6PY 0.02970 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01948 + 9 7PX 0.00000 -0.05755 0.00000 0.00000 0.00000 + 10 7PY -0.05755 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.03296 + 12 8PX 0.00000 -0.52189 0.00000 0.00000 0.00000 + 13 8PY -0.52189 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.50179 + 15 9PX 0.00000 -0.32361 0.00000 0.00000 0.00000 + 16 9PY -0.32361 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.82455 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.15567 + 19 10D+1 0.00000 -0.13257 0.00000 0.00000 0.00000 + 20 10D-1 -0.13257 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.12419 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.12419 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.73118 + 24 11D+1 0.00000 -0.03591 0.00000 0.00000 0.00000 + 25 11D-1 -0.03591 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.92125 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.92125 0.00000 + 28 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38526 + 29 2S 0.00000 0.00000 0.00000 0.00000 -0.60168 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.04613 + 31 4PX 0.00000 -0.00600 0.00000 0.00000 0.00000 + 32 4PY -0.00600 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04620 + 34 5PX 0.00000 1.24798 0.00000 0.00000 0.00000 + 35 5PY 1.24798 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00000 0.00000 0.00000 0.00000 1.27807 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.57500 0.60796 0.60796 0.89388 0.92358 + 1 1 Cl 1S -0.00955 0.00000 0.00000 0.00192 0.00000 + 2 2S 0.25906 0.00000 0.00000 0.06901 0.00000 + 3 3S 0.25072 0.00000 0.00000 0.11374 0.00000 + 4 4S -4.70736 0.00000 0.00000 -1.51254 0.00000 + 5 5S -5.40975 0.00000 0.00000 -1.45231 0.00000 + 6 6PX 0.00000 0.00000 0.04552 0.00000 0.30306 + 7 6PY 0.00000 0.04552 0.00000 0.00000 0.00000 + 8 6PZ -0.07237 0.00000 0.00000 0.26248 0.00000 + 9 7PX 0.00000 0.00000 -0.14073 0.00000 -1.28495 + 10 7PY 0.00000 -0.14073 0.00000 0.00000 0.00000 + 11 7PZ 0.15571 0.00000 0.00000 -1.04848 0.00000 + 12 8PX 0.00000 0.00000 -0.42434 0.00000 1.79446 + 13 8PY 0.00000 -0.42434 0.00000 0.00000 0.00000 + 14 8PZ 3.62439 0.00000 0.00000 2.23398 0.00000 + 15 9PX 0.00000 0.00000 -0.45591 0.00000 -0.47910 + 16 9PY 0.00000 -0.45591 0.00000 0.00000 0.00000 + 17 9PZ 1.42570 0.00000 0.00000 0.04968 0.00000 + 18 10D 0 -0.04130 0.00000 0.00000 -0.18524 0.00000 + 19 10D+1 0.00000 0.00000 0.12199 0.00000 -0.06095 + 20 10D-1 0.00000 0.12199 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.96145 0.00000 0.00000 0.23340 0.00000 + 24 11D+1 0.00000 0.00000 1.29319 0.00000 -0.27201 + 25 11D-1 0.00000 1.29319 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.08232 0.00000 0.00000 -0.74877 0.00000 + 29 2S 8.99729 0.00000 0.00000 3.40568 0.00000 + 30 3S 1.39750 0.00000 0.00000 0.05845 0.00000 + 31 4PX 0.00000 0.00000 -0.03288 0.00000 -0.02574 + 32 4PY 0.00000 -0.03288 0.00000 0.00000 0.00000 + 33 4PZ 0.02282 0.00000 0.00000 0.24158 0.00000 + 34 5PX 0.00000 0.00000 1.44332 0.00000 -0.48325 + 35 5PY 0.00000 1.44332 0.00000 0.00000 0.00000 + 36 5PZ 4.03477 0.00000 0.00000 1.04164 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.92358 1.03226 1.38594 1.38594 1.38621 + 1 1 Cl 1S 0.00000 0.07036 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.11723 0.00000 0.00000 0.00000 + 3 3S 0.00000 1.05713 0.00000 0.00000 0.00000 + 4 4S 0.00000 -1.05243 0.00000 0.00000 0.00000 + 5 5S 0.00000 2.16121 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.30306 0.00000 0.00000 0.00000 -0.00729 + 8 6PZ 0.00000 -0.11458 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY -1.28495 0.00000 0.00000 0.00000 0.06956 + 11 7PZ 0.00000 0.60990 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 1.79446 0.00000 0.00000 0.00000 -0.39452 + 14 8PZ 0.00000 -1.91467 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY -0.47910 0.00000 0.00000 0.00000 -0.05507 + 17 9PZ 0.00000 -0.15018 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 -0.07075 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 -0.06095 0.00000 0.00000 0.00000 -1.13141 + 21 10D+2 0.00000 0.00000 0.00000 1.23658 0.00000 + 22 10D-2 0.00000 0.00000 1.23658 0.00000 0.00000 + 23 11D 0 0.00000 1.08205 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 -0.27201 0.00000 0.00000 0.00000 1.20722 + 26 11D+2 0.00000 0.00000 0.00000 -0.83418 0.00000 + 27 11D-2 0.00000 0.00000 -0.83418 0.00000 0.00000 + 28 2 H 1S 0.00000 -1.09291 0.00000 0.00000 0.00000 + 29 2S 0.00000 -1.32105 0.00000 0.00000 0.00000 + 30 3S 0.00000 -0.62911 0.00000 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.02574 0.00000 0.00000 0.00000 0.42208 + 33 4PZ 0.00000 0.02562 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.48325 0.00000 0.00000 0.00000 0.41755 + 36 5PZ 0.00000 -0.27807 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.38621 1.44958 1.78527 1.85675 1.85675 + 1 1 Cl 1S 0.00000 0.00889 -0.14331 0.00000 0.00000 + 2 2S 0.00000 0.10739 -0.81324 0.00000 0.00000 + 3 3S 0.00000 0.25862 -2.98404 0.00000 0.00000 + 4 4S 0.00000 -1.32005 8.69041 0.00000 0.00000 + 5 5S 0.00000 -1.79898 3.08192 0.00000 0.00000 + 6 6PX -0.00729 0.00000 0.00000 0.03286 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.03286 + 8 6PZ 0.00000 -0.00159 -0.08019 0.00000 0.00000 + 9 7PX 0.06956 0.00000 0.00000 -0.11170 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.11170 + 11 7PZ 0.00000 -0.02711 0.56901 0.00000 0.00000 + 12 8PX -0.39452 0.00000 0.00000 0.13094 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.13094 + 14 8PZ 0.00000 1.27088 -5.17581 0.00000 0.00000 + 15 9PX -0.05507 0.00000 0.00000 0.19908 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.19908 + 17 9PZ 0.00000 0.68871 -0.62752 0.00000 0.00000 + 18 10D 0 0.00000 1.13979 0.05540 0.00000 0.00000 + 19 10D+1 -1.13141 0.00000 0.00000 0.63891 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.63891 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -1.28613 1.55275 0.00000 0.00000 + 24 11D+1 1.20722 0.00000 0.00000 -0.34420 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.34420 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.13715 -1.29973 0.00000 0.00000 + 29 2S 0.00000 3.11048 -8.33970 0.00000 0.00000 + 30 3S 0.00000 0.33779 -0.54334 0.00000 0.00000 + 31 4PX 0.42208 0.00000 0.00000 1.10329 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 1.10329 + 33 4PZ 0.00000 0.31794 -0.15782 0.00000 0.00000 + 34 5PX 0.41755 0.00000 0.00000 -0.71047 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 -0.71047 + 36 5PZ 0.00000 0.56412 -3.57592 0.00000 0.00000 + 36 + V + Eigenvalues -- 2.42324 + 1 1 Cl 1S -0.01527 + 2 2S 0.13725 + 3 3S -0.03800 + 4 4S -1.02252 + 5 5S 0.21755 + 6 6PX 0.00000 + 7 6PY 0.00000 + 8 6PZ -0.18424 + 9 7PX 0.00000 + 10 7PY 0.00000 + 11 7PZ 0.87962 + 12 8PX 0.00000 + 13 8PY 0.00000 + 14 8PZ 0.39984 + 15 9PX 0.00000 + 16 9PY 0.00000 + 17 9PZ -0.02654 + 18 10D 0 -0.95600 + 19 10D+1 0.00000 + 20 10D-1 0.00000 + 21 10D+2 0.00000 + 22 10D-2 0.00000 + 23 11D 0 0.05184 + 24 11D+1 0.00000 + 25 11D-1 0.00000 + 26 11D+2 0.00000 + 27 11D-2 0.00000 + 28 2 H 1S 0.84291 + 29 2S 0.50124 + 30 3S -0.20339 + 31 4PX 0.00000 + 32 4PY 0.00000 + 33 4PZ 1.52824 + 34 5PX 0.00000 + 35 5PY 0.00000 + 36 5PZ -0.12463 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08764 + 2 2S -0.31937 1.16704 + 3 3S 0.03161 -0.10805 0.25572 + 4 4S 0.05171 -0.19272 0.27090 0.30265 + 5 5S 0.00310 -0.01245 0.01330 0.02030 0.00396 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00280 0.01041 -0.01810 -0.03867 -0.01316 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00761 -0.02923 0.04554 0.09994 0.03115 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00276 -0.00813 0.03373 0.06127 0.01634 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00047 0.00207 -0.00076 -0.00147 -0.00035 + 18 10D 0 -0.00013 0.00081 0.00044 -0.00522 -0.00315 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00021 0.00006 -0.00580 -0.00622 -0.00042 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00606 -0.02017 0.03628 -0.00203 -0.02106 + 29 2S -0.00709 0.03071 -0.01540 -0.03139 -0.00849 + 30 3S -0.00008 0.00049 -0.00009 -0.00171 -0.00090 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00177 -0.00637 0.00935 0.00593 -0.00184 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PZ -0.00251 0.01118 -0.00284 -0.00426 -0.00052 + 6 7 8 9 10 + 6 6PX 1.06990 + 7 6PY 0.00000 1.06990 + 8 6PZ 0.00000 0.00000 1.04726 + 9 7PX -0.17157 0.00000 0.00000 0.41958 + 10 7PY 0.00000 -0.17157 0.00000 0.00000 0.41958 + 11 7PZ 0.00000 0.00000 -0.11134 0.00000 0.00000 + 12 8PX -0.12236 0.00000 0.00000 0.30321 0.00000 + 13 8PY 0.00000 -0.12236 0.00000 0.00000 0.30321 + 14 8PZ 0.00000 0.00000 -0.05829 0.00000 0.00000 + 15 9PX -0.00940 0.00000 0.00000 0.02180 0.00000 + 16 9PY 0.00000 -0.00940 0.00000 0.00000 0.02180 + 17 9PZ 0.00000 0.00000 0.00097 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01176 0.00000 0.00000 + 19 10D+1 0.00294 0.00000 0.00000 -0.00783 0.00000 + 20 10D-1 0.00000 0.00294 0.00000 0.00000 -0.00783 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00135 0.00000 0.00000 + 24 11D+1 0.00224 0.00000 0.00000 -0.00531 0.00000 + 25 11D-1 0.00000 0.00224 0.00000 0.00000 -0.00531 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 0.08518 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.02941 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00335 0.00000 0.00000 + 31 4PX -0.00543 0.00000 0.00000 0.01355 0.00000 + 32 4PY 0.00000 -0.00543 0.00000 0.00000 0.01355 + 33 4PZ 0.00000 0.00000 0.00804 0.00000 0.00000 + 34 5PX -0.00411 0.00000 0.00000 0.00947 0.00000 + 35 5PY 0.00000 -0.00411 0.00000 0.00000 0.00947 + 36 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.26357 + 12 8PX 0.00000 0.21912 + 13 8PY 0.00000 0.00000 0.21912 + 14 8PZ 0.13597 0.00000 0.00000 0.07068 + 15 9PX 0.00000 0.01575 0.00000 0.00000 0.00113 + 16 9PY 0.00000 0.00000 0.01575 0.00000 0.00000 + 17 9PZ -0.00285 0.00000 0.00000 -0.00146 0.00000 + 18 10D 0 -0.02804 0.00000 0.00000 -0.01425 0.00000 + 19 10D+1 0.00000 -0.00566 0.00000 0.00000 -0.00041 + 20 10D-1 0.00000 0.00000 -0.00566 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00223 0.00000 0.00000 -0.00140 0.00000 + 24 11D+1 0.00000 -0.00384 0.00000 0.00000 -0.00028 + 25 11D-1 0.00000 0.00000 -0.00384 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.19782 0.00000 0.00000 -0.09927 0.00000 + 29 2S -0.06998 0.00000 0.00000 -0.03602 0.00000 + 30 3S -0.00794 0.00000 0.00000 -0.00404 0.00000 + 31 4PX 0.00000 0.00979 0.00000 0.00000 0.00070 + 32 4PY 0.00000 0.00000 0.00979 0.00000 0.00000 + 33 4PZ -0.01909 0.00000 0.00000 -0.00936 0.00000 + 34 5PX 0.00000 0.00685 0.00000 0.00000 0.00049 + 35 5PY 0.00000 0.00000 0.00685 0.00000 0.00000 + 36 5PZ -0.00337 0.00000 0.00000 -0.00173 0.00000 + 16 17 18 19 20 + 16 9PY 0.00113 + 17 9PZ 0.00000 0.00003 + 18 10D 0 0.00000 0.00030 0.00310 + 19 10D+1 0.00000 0.00000 0.00000 0.00015 + 20 10D-1 -0.00041 0.00000 0.00000 0.00000 0.00015 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00003 0.00012 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000 + 25 11D-1 -0.00028 0.00000 0.00000 0.00000 0.00010 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00204 0.02255 0.00000 0.00000 + 29 2S 0.00000 0.00079 0.00737 0.00000 0.00000 + 30 3S 0.00000 0.00008 0.00087 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 -0.00025 0.00000 + 32 4PY 0.00070 0.00000 0.00000 0.00000 -0.00025 + 33 4PZ 0.00000 0.00019 0.00230 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000 + 35 5PY 0.00049 0.00000 0.00000 0.00000 -0.00018 + 36 5PZ 0.00000 0.00005 0.00031 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00014 + 24 11D+1 0.00000 0.00000 0.00000 0.00007 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00062 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00004 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 -0.00017 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 -0.00017 + 33 4PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 -0.00012 + 36 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 0.16866 + 29 2S 0.00000 0.00000 0.05134 0.01904 + 30 3S 0.00000 0.00000 0.00632 0.00209 0.00025 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00000 0.00000 0.01796 0.00484 0.00064 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00000 0.00000 0.00178 0.00112 0.00009 + 31 32 33 34 35 + 31 4PX 0.00044 + 32 4PY 0.00000 0.00044 + 33 4PZ 0.00000 0.00000 0.00204 + 34 5PX 0.00031 0.00000 0.00000 0.00021 + 35 5PY 0.00000 0.00031 0.00000 0.00000 0.00021 + 36 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000 + 36 + 36 5PZ 0.00015 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08764 + 2 2S -0.31937 1.16704 + 3 3S 0.03161 -0.10805 0.25572 + 4 4S 0.05171 -0.19272 0.27090 0.30265 + 5 5S 0.00310 -0.01245 0.01330 0.02030 0.00396 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00280 0.01041 -0.01810 -0.03867 -0.01316 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00761 -0.02923 0.04554 0.09994 0.03115 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00276 -0.00813 0.03373 0.06127 0.01634 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00047 0.00207 -0.00076 -0.00147 -0.00035 + 18 10D 0 -0.00013 0.00081 0.00044 -0.00522 -0.00315 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00021 0.00006 -0.00580 -0.00622 -0.00042 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00606 -0.02017 0.03628 -0.00203 -0.02106 + 29 2S -0.00709 0.03071 -0.01540 -0.03139 -0.00849 + 30 3S -0.00008 0.00049 -0.00009 -0.00171 -0.00090 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00177 -0.00637 0.00935 0.00593 -0.00184 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PZ -0.00251 0.01118 -0.00284 -0.00426 -0.00052 + 6 7 8 9 10 + 6 6PX 1.06990 + 7 6PY 0.00000 1.06990 + 8 6PZ 0.00000 0.00000 1.04726 + 9 7PX -0.17157 0.00000 0.00000 0.41958 + 10 7PY 0.00000 -0.17157 0.00000 0.00000 0.41958 + 11 7PZ 0.00000 0.00000 -0.11134 0.00000 0.00000 + 12 8PX -0.12236 0.00000 0.00000 0.30321 0.00000 + 13 8PY 0.00000 -0.12236 0.00000 0.00000 0.30321 + 14 8PZ 0.00000 0.00000 -0.05829 0.00000 0.00000 + 15 9PX -0.00940 0.00000 0.00000 0.02180 0.00000 + 16 9PY 0.00000 -0.00940 0.00000 0.00000 0.02180 + 17 9PZ 0.00000 0.00000 0.00097 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01176 0.00000 0.00000 + 19 10D+1 0.00294 0.00000 0.00000 -0.00783 0.00000 + 20 10D-1 0.00000 0.00294 0.00000 0.00000 -0.00783 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00135 0.00000 0.00000 + 24 11D+1 0.00224 0.00000 0.00000 -0.00531 0.00000 + 25 11D-1 0.00000 0.00224 0.00000 0.00000 -0.00531 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 0.08518 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.02941 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00335 0.00000 0.00000 + 31 4PX -0.00543 0.00000 0.00000 0.01355 0.00000 + 32 4PY 0.00000 -0.00543 0.00000 0.00000 0.01355 + 33 4PZ 0.00000 0.00000 0.00804 0.00000 0.00000 + 34 5PX -0.00411 0.00000 0.00000 0.00947 0.00000 + 35 5PY 0.00000 -0.00411 0.00000 0.00000 0.00947 + 36 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.26357 + 12 8PX 0.00000 0.21912 + 13 8PY 0.00000 0.00000 0.21912 + 14 8PZ 0.13597 0.00000 0.00000 0.07068 + 15 9PX 0.00000 0.01575 0.00000 0.00000 0.00113 + 16 9PY 0.00000 0.00000 0.01575 0.00000 0.00000 + 17 9PZ -0.00285 0.00000 0.00000 -0.00146 0.00000 + 18 10D 0 -0.02804 0.00000 0.00000 -0.01425 0.00000 + 19 10D+1 0.00000 -0.00566 0.00000 0.00000 -0.00041 + 20 10D-1 0.00000 0.00000 -0.00566 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00223 0.00000 0.00000 -0.00140 0.00000 + 24 11D+1 0.00000 -0.00384 0.00000 0.00000 -0.00028 + 25 11D-1 0.00000 0.00000 -0.00384 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.19782 0.00000 0.00000 -0.09927 0.00000 + 29 2S -0.06998 0.00000 0.00000 -0.03602 0.00000 + 30 3S -0.00794 0.00000 0.00000 -0.00404 0.00000 + 31 4PX 0.00000 0.00979 0.00000 0.00000 0.00070 + 32 4PY 0.00000 0.00000 0.00979 0.00000 0.00000 + 33 4PZ -0.01909 0.00000 0.00000 -0.00936 0.00000 + 34 5PX 0.00000 0.00685 0.00000 0.00000 0.00049 + 35 5PY 0.00000 0.00000 0.00685 0.00000 0.00000 + 36 5PZ -0.00337 0.00000 0.00000 -0.00173 0.00000 + 16 17 18 19 20 + 16 9PY 0.00113 + 17 9PZ 0.00000 0.00003 + 18 10D 0 0.00000 0.00030 0.00310 + 19 10D+1 0.00000 0.00000 0.00000 0.00015 + 20 10D-1 -0.00041 0.00000 0.00000 0.00000 0.00015 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00003 0.00012 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000 + 25 11D-1 -0.00028 0.00000 0.00000 0.00000 0.00010 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00204 0.02255 0.00000 0.00000 + 29 2S 0.00000 0.00079 0.00737 0.00000 0.00000 + 30 3S 0.00000 0.00008 0.00087 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 -0.00025 0.00000 + 32 4PY 0.00070 0.00000 0.00000 0.00000 -0.00025 + 33 4PZ 0.00000 0.00019 0.00230 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000 + 35 5PY 0.00049 0.00000 0.00000 0.00000 -0.00018 + 36 5PZ 0.00000 0.00005 0.00031 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00014 + 24 11D+1 0.00000 0.00000 0.00000 0.00007 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00062 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00004 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 -0.00017 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 -0.00017 + 33 4PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 -0.00012 + 36 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 0.16866 + 29 2S 0.00000 0.00000 0.05134 0.01904 + 30 3S 0.00000 0.00000 0.00632 0.00209 0.00025 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00000 0.00000 0.01796 0.00484 0.00064 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00000 0.00000 0.00178 0.00112 0.00009 + 31 32 33 34 35 + 31 4PX 0.00044 + 32 4PY 0.00000 0.00044 + 33 4PZ 0.00000 0.00000 0.00204 + 34 5PX 0.00031 0.00000 0.00000 0.00021 + 35 5PY 0.00000 0.00031 0.00000 0.00000 0.00021 + 36 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000 + 36 + 36 5PZ 0.00015 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17527 + 2 2S -0.17645 2.33408 + 3 3S -0.00332 -0.03576 0.51144 + 4 4S 0.00479 -0.11855 0.45706 0.60529 + 5 5S 0.00012 -0.00342 0.01329 0.03198 0.00793 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00006 -0.00172 0.01682 -0.00147 -0.01458 + 29 2S -0.00023 0.00692 -0.01246 -0.03883 -0.01223 + 30 3S 0.00000 0.00007 -0.00005 -0.00165 -0.00145 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00003 -0.00088 0.00570 0.00309 -0.00033 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PZ -0.00015 0.00437 -0.00318 -0.00546 -0.00039 + 6 7 8 9 10 + 6 6PX 2.13979 + 7 6PY 0.00000 2.13979 + 8 6PZ 0.00000 0.00000 2.09451 + 9 7PX -0.11673 0.00000 0.00000 0.83916 + 10 7PY 0.00000 -0.11673 0.00000 0.00000 0.83916 + 11 7PZ 0.00000 0.00000 -0.07575 0.00000 0.00000 + 12 8PX -0.02191 0.00000 0.00000 0.37561 0.00000 + 13 8PY 0.00000 -0.02191 0.00000 0.00000 0.37561 + 14 8PZ 0.00000 0.00000 -0.01044 0.00000 0.00000 + 15 9PX -0.00039 0.00000 0.00000 0.00880 0.00000 + 16 9PY 0.00000 -0.00039 0.00000 0.00000 0.00880 + 17 9PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 -0.00603 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00163 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 31 4PX -0.00014 0.00000 0.00000 0.00397 0.00000 + 32 4PY 0.00000 -0.00014 0.00000 0.00000 0.00397 + 33 4PZ 0.00000 0.00000 -0.00116 0.00000 0.00000 + 34 5PX -0.00029 0.00000 0.00000 0.00547 0.00000 + 35 5PY 0.00000 -0.00029 0.00000 0.00000 0.00547 + 36 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.52714 + 12 8PX 0.00000 0.43825 + 13 8PY 0.00000 0.00000 0.43825 + 14 8PZ 0.16843 0.00000 0.00000 0.14136 + 15 9PX 0.00000 0.01995 0.00000 0.00000 0.00227 + 16 9PY 0.00000 0.00000 0.01995 0.00000 0.00000 + 17 9PZ -0.00115 0.00000 0.00000 -0.00185 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.13060 0.00000 0.00000 0.10969 0.00000 + 29 2S 0.03295 0.00000 0.00000 0.03953 0.00000 + 30 3S 0.00070 0.00000 0.00000 0.00130 0.00000 + 31 4PX 0.00000 0.00470 0.00000 0.00000 0.00017 + 32 4PY 0.00000 0.00000 0.00470 0.00000 0.00000 + 33 4PZ 0.01532 0.00000 0.00000 0.00251 0.00000 + 34 5PX 0.00000 0.00873 0.00000 0.00000 0.00056 + 35 5PY 0.00000 0.00000 0.00873 0.00000 0.00000 + 36 5PZ 0.00063 0.00000 0.00000 -0.00025 0.00000 + 16 17 18 19 20 + 16 9PY 0.00227 + 17 9PZ 0.00000 0.00007 + 18 10D 0 0.00000 0.00000 0.00619 + 19 10D+1 0.00000 0.00000 0.00000 0.00029 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00029 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00014 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00012 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.00123 0.01461 0.00000 0.00000 + 29 2S 0.00000 -0.00083 0.00123 0.00000 0.00000 + 30 3S 0.00000 -0.00006 0.00001 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00015 0.00000 + 32 4PY 0.00017 0.00000 0.00000 0.00000 0.00015 + 33 4PZ 0.00000 0.00002 0.00146 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00007 0.00000 + 35 5PY 0.00056 0.00000 0.00000 0.00000 0.00007 + 36 5PZ 0.00000 0.00004 -0.00005 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00029 + 24 11D+1 0.00000 0.00000 0.00000 0.00013 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00013 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00030 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00014 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00014 + 33 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00013 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00013 + 36 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 0.33731 + 29 2S 0.00000 0.00000 0.07032 0.03808 + 30 3S 0.00000 0.00000 0.00384 0.00296 0.00049 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4PX 0.00088 + 32 4PY 0.00000 0.00088 + 33 4PZ 0.00000 0.00000 0.00407 + 34 5PX 0.00029 0.00000 0.00000 0.00043 + 35 5PY 0.00000 0.00029 0.00000 0.00000 0.00043 + 36 5PZ 0.00000 0.00000 0.00009 0.00000 0.00000 + 36 + 36 5PZ 0.00030 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00012 1.00006 1.00006 0.00000 + 2 2S 2.00865 1.00433 1.00433 0.00000 + 3 3S 0.94953 0.47476 0.47476 0.00000 + 4 4S 0.93625 0.46813 0.46813 0.00000 + 5 5S 0.02092 0.01046 0.01046 0.00000 + 6 6PX 2.00033 1.00016 1.00016 0.00000 + 7 6PY 2.00033 1.00016 1.00016 0.00000 + 8 6PZ 1.99947 0.99973 0.99973 0.00000 + 9 7PX 1.11628 0.55814 0.55814 0.00000 + 10 7PY 1.11628 0.55814 0.55814 0.00000 + 11 7PZ 0.79887 0.39944 0.39944 0.00000 + 12 8PX 0.82533 0.41267 0.41267 0.00000 + 13 8PY 0.82533 0.41267 0.41267 0.00000 + 14 8PZ 0.45029 0.22514 0.22514 0.00000 + 15 9PX 0.03135 0.01568 0.01568 0.00000 + 16 9PY 0.03135 0.01568 0.01568 0.00000 + 17 9PZ -0.00496 -0.00248 -0.00248 0.00000 + 18 10D 0 0.02359 0.01180 0.01180 0.00000 + 19 10D+1 0.00063 0.00031 0.00031 0.00000 + 20 10D-1 0.00063 0.00031 0.00031 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00086 0.00043 0.00043 0.00000 + 24 11D+1 0.00052 0.00026 0.00026 0.00000 + 25 11D-1 0.00052 0.00026 0.00026 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.65838 0.32919 0.32919 0.00000 + 29 2S 0.12607 0.06303 0.06303 0.00000 + 30 3S 0.00612 0.00306 0.00306 0.00000 + 31 4PX 0.01016 0.00508 0.00508 0.00000 + 32 4PY 0.01016 0.00508 0.00508 0.00000 + 33 4PZ 0.02995 0.01497 0.01497 0.00000 + 34 5PX 0.01539 0.00769 0.00769 0.00000 + 35 5PY 0.01539 0.00769 0.00769 0.00000 + 36 5PZ -0.00412 -0.00206 -0.00206 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.803417 0.329076 + 2 H 0.329076 0.538432 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl -0.132492 0.000000 + 2 H 0.132492 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 34.2973 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.2510 Tot= 1.2510 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.1615 YY= -14.1615 ZZ= -10.3330 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.2761 YY= -1.2761 ZZ= 2.5523 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.7296 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1374 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1374 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.6253 YYYY= -16.6253 ZZZZ= -13.7165 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.5418 XXZZ= -5.8457 YYZZ= -5.8457 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.008023744446D+00 E-N=-1.109753142945D+03 KE= 4.600579396534D+02 + Symmetry A1 KE= 3.685796696390D+02 + Symmetry A2 KE=-8.427023875303D-53 + Symmetry B1 KE= 4.573913500723D+01 + Symmetry B2 KE= 4.573913500723D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.851269 137.134839 + 2 O -10.576929 21.774410 + 3 O -8.044843 20.627678 + 4 O -8.041329 20.650561 + 5 O -8.041329 20.650561 + 6 O -1.118112 2.812936 + 7 O -0.624764 1.939972 + 8 O -0.477219 2.219006 + 9 O -0.477219 2.219006 + 10 V 0.035068 0.157997 + 11 V 0.125984 0.217881 + 12 V 0.138189 0.286768 + 13 V 0.138189 0.286768 + 14 V 0.180119 1.040977 + 15 V 0.214651 0.475767 + 16 V 0.319193 0.513570 + 17 V 0.319193 0.513570 + 18 V 0.471422 0.755116 + 19 V 0.471422 0.755116 + 20 V 0.491733 0.908826 + 21 V 0.575000 1.024751 + 22 V 0.607955 0.929317 + 23 V 0.607955 0.929317 + 24 V 0.893876 2.997543 + 25 V 0.923584 3.355878 + 26 V 0.923584 3.355878 + 27 V 1.032261 2.656889 + 28 V 1.385943 2.421696 + 29 V 1.385943 2.421696 + 30 V 1.386211 2.258111 + 31 V 1.386211 2.258111 + 32 V 1.449580 2.461025 + 33 V 1.785267 4.076127 + 34 V 1.856754 2.462128 + 35 V 1.856754 2.462128 + 36 V 2.423239 4.084738 + Total kinetic energy from orbitals= 4.600579396534D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:01:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1H1\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,1\Cl\H,1,1.28367324\\Version=ES64L-G09RevD.01\State=1-SG\HF= + -460.0925925\MP2=-460.259052\MP3=-460.2744427\PUHF=-460.0925925\PMP2-0 + =-460.259052\MP4SDQ=-460.274701\CCSD=-460.2746337\CCSD(T)=-460.278818\ + RMSD=8.248e-09\PG=C*V [C*(H1Cl1)]\\@ + + + HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. + + -- WHATLEY + Job cpu time: 0 days 0 hours 0 minutes 18.8 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:01:08 2019. diff --git a/G09/Small_core/Molecules/avdz/HCl.xyz b/G09/Small_core/Molecules/avdz/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Small_core/Molecules/avdz/HF.inp b/G09/Small_core/Molecules/avdz/HF.inp new file mode 100644 index 0000000..421ba75 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Small_core/Molecules/avdz/HF.out b/G09/Small_core/Molecules/avdz/HF.out new file mode 100644 index 0000000..bd15872 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HF.out @@ -0,0 +1,1357 @@ + Entering Gaussian System, Link 0=g09 + Input=HF.inp + Output=HF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7403.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7404. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:01:08 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + H 1 R + Variables: + R 0.91946 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 1 + AtmWgt= 18.9984033 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.7928460 + AtZNuc= 9.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:01:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.919458 + --------------------------------------------------------------------- + Stoichiometry FH + Framework group C*V[C*(HF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.091946 + 2 1 0 0.000000 0.000000 -0.827512 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053 + Leave Link 202 at Fri Apr 5 16:01:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841 + 0.9863000000D-01 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.173752367841 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.173752367841 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.173752367841 + 0.8502000000D-01 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.173752367841 + 0.1640000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.173752367841 + 0.4640000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.563771310569 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.563771310569 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.563771310569 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.563771310569 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.563771310569 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 5.1797855257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:01:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 4.28D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Fri Apr 5 16:01:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:01:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -100.025471771831 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 16:01:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=996628. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -100.011348789324 + DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -100.011348789324 IErMin= 1 ErrMin= 2.89D-02 + ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-02 BMatP= 4.88D-02 + IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.656 Goal= None Shift= 0.000 + GapD= 0.656 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.95D-03 MaxDP=6.45D-02 OVMax= 6.22D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -100.026436435406 Delta-E= -0.015087646082 Rises=F Damp=F + DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -100.026436435406 IErMin= 2 ErrMin= 1.86D-02 + ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 4.88D-02 + IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 + Coeff-Com: 0.291D+00 0.709D+00 + Coeff-En: 0.373D-01 0.963D+00 + Coeff: 0.244D+00 0.756D+00 + Gap= 0.704 Goal= None Shift= 0.000 + RMSDP=1.86D-03 MaxDP=2.49D-02 DE=-1.51D-02 OVMax= 2.54D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -100.032922211644 Delta-E= -0.006485776237 Rises=F Damp=F + DIIS: error= 3.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -100.032922211644 IErMin= 3 ErrMin= 3.42D-03 + ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-04 BMatP= 1.16D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 + Coeff-Com: -0.283D-01 0.161D+00 0.867D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.273D-01 0.156D+00 0.872D+00 + Gap= 0.685 Goal= None Shift= 0.000 + RMSDP=4.18D-04 MaxDP=6.67D-03 DE=-6.49D-03 OVMax= 7.04D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -100.033347911085 Delta-E= -0.000425699441 Rises=F Damp=F + DIIS: error= 3.91D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -100.033347911085 IErMin= 4 ErrMin= 3.91D-04 + ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 6.67D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 + Coeff-Com: 0.459D-02-0.571D-01-0.250D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.457D-02-0.569D-01-0.249D+00 0.130D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=1.13D-04 MaxDP=1.30D-03 DE=-4.26D-04 OVMax= 1.68D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -100.033358366327 Delta-E= -0.000010455242 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -100.033358366327 IErMin= 5 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 4.95D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.733D-03 0.243D-03-0.246D-02-0.216D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.733D-03 0.243D-03-0.245D-02-0.216D+00 0.122D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=3.09D-05 MaxDP=3.74D-04 DE=-1.05D-05 OVMax= 4.75D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -100.033358991704 Delta-E= -0.000000625377 Rises=F Damp=F + DIIS: error= 1.75D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -100.033358991704 IErMin= 6 ErrMin= 1.75D-05 + ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 2.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.281D-03 0.238D-02 0.121D-01-0.269D-01-0.220D+00 0.123D+01 + Coeff: -0.281D-03 0.238D-02 0.121D-01-0.269D-01-0.220D+00 0.123D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=5.36D-06 MaxDP=5.37D-05 DE=-6.25D-07 OVMax= 9.31D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -100.033359011669 Delta-E= -0.000000019965 Rises=F Damp=F + DIIS: error= 2.16D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -100.033359011669 IErMin= 7 ErrMin= 2.16D-06 + ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 9.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.715D-04-0.739D-03-0.372D-02 0.138D-01 0.356D-01-0.322D+00 + Coeff-Com: 0.128D+01 + Coeff: 0.715D-04-0.739D-03-0.372D-02 0.138D-01 0.356D-01-0.322D+00 + Coeff: 0.128D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=4.17D-07 MaxDP=3.78D-06 DE=-2.00D-08 OVMax= 7.34D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -100.033359011801 Delta-E= -0.000000000132 Rises=F Damp=F + DIIS: error= 1.65D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -100.033359011801 IErMin= 8 ErrMin= 1.65D-07 + ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 8.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-04 0.130D-03 0.661D-03-0.266D-02-0.562D-02 0.579D-01 + Coeff-Com: -0.289D+00 0.124D+01 + Coeff: -0.119D-04 0.130D-03 0.661D-03-0.266D-02-0.562D-02 0.579D-01 + Coeff: -0.289D+00 0.124D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=7.15D-08 MaxDP=9.61D-07 DE=-1.32D-10 OVMax= 7.97D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -100.033359011803 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.58D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -100.033359011803 IErMin= 9 ErrMin= 1.58D-08 + ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-15 BMatP= 6.18D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.509D-06-0.640D-05-0.360D-04 0.186D-03 0.141D-03-0.305D-02 + Coeff-Com: 0.204D-01-0.145D+00 0.113D+01 + Coeff: 0.509D-06-0.640D-05-0.360D-04 0.186D-03 0.141D-03-0.305D-02 + Coeff: 0.204D-01-0.145D+00 0.113D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=6.57D-09 MaxDP=8.23D-08 DE=-1.39D-12 OVMax= 6.46D-08 + + SCF Done: E(ROHF) = -100.033359012 A.U. after 9 cycles + NFock= 9 Conv=0.66D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.993440118680D+01 PE=-2.503826446287D+02 EE= 4.523509890441D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:01:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 32 + NBasis= 32 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 + Singles contribution to E2= -0.7762010414D-16 + Leave Link 801 at Fri Apr 5 16:01:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33369855 + LASXX= 19035 LTotXX= 19035 LenRXX= 19035 + LTotAB= 22116 MaxLAS= 95200 LenRXY= 95200 + NonZer= 102400 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 835131 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33369855 + LASXX= 19035 LTotXX= 19035 LenRXX= 95200 + LTotAB= 15682 MaxLAS= 95200 LenRXY= 15682 + NonZer= 102400 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 831778 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6606751506D-02 E2= -0.3015008404D-01 + alpha-beta T2 = 0.3516931763D-01 E2= -0.1644072733D+00 + beta-beta T2 = 0.6606751506D-02 E2= -0.3015008404D-01 + ANorm= 0.1023905670D+01 + E2 = -0.2247074414D+00 EUMP2 = -0.10025806645320D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10003335901D+03 E(PMP2)= -0.10025806645D+03 + Leave Link 804 at Fri Apr 5 16:01:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.21247579D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6749776D-02 conv= 1.00D-05. + RLE energy= -0.2230526748 + E3= -0.45771512D-03 EROMP3= -0.10025852417D+03 + E4(SDQ)= -0.36894769D-02 ROMP4(SDQ)= -0.10026221365D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22304040 E(Corr)= -100.25639941 + NORM(A)= 0.10235070D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4995203D-01 conv= 1.00D-05. + RLE energy= -0.2230975076 + DE(Corr)= -0.22316928 E(CORR)= -100.25652829 Delta=-1.29D-04 + NORM(A)= 0.10234149D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2870254D-01 conv= 1.00D-05. + RLE energy= -0.2253531796 + DE(Corr)= -0.22380310 E(CORR)= -100.25716211 Delta=-6.34D-04 + NORM(A)= 0.10241592D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.9792244D-02 conv= 1.00D-05. + RLE energy= -0.2323334848 + DE(Corr)= -0.22544251 E(CORR)= -100.25880152 Delta=-1.64D-03 + NORM(A)= 0.10312189D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3518939D-01 conv= 1.00D-05. + RLE energy= -0.2279454694 + DE(Corr)= -0.23269305 E(CORR)= -100.26605206 Delta=-7.25D-03 + NORM(A)= 0.10258747D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.4614262D-03 conv= 1.00D-05. + RLE energy= -0.2281776861 + DE(Corr)= -0.22786131 E(CORR)= -100.26122033 Delta= 4.83D-03 + NORM(A)= 0.10261228D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.7276838D-04 conv= 1.00D-05. + RLE energy= -0.2281696311 + DE(Corr)= -0.22816519 E(CORR)= -100.26152420 Delta=-3.04D-04 + NORM(A)= 0.10261289D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.0605203D-05 conv= 1.00D-05. + RLE energy= -0.2281698876 + DE(Corr)= -0.22817027 E(CORR)= -100.26152928 Delta=-5.08D-06 + NORM(A)= 0.10261297D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3393477D-05 conv= 1.00D-05. + RLE energy= -0.2281697341 + DE(Corr)= -0.22816952 E(CORR)= -100.26152853 Delta= 7.50D-07 + NORM(A)= 0.10261301D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.5274317D-06 conv= 1.00D-05. + RLE energy= -0.2281696956 + DE(Corr)= -0.22816968 E(CORR)= -100.26152869 Delta=-1.60D-07 + NORM(A)= 0.10261302D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8473985D-06 conv= 1.00D-05. + RLE energy= -0.2281696989 + DE(Corr)= -0.22816971 E(CORR)= -100.26152872 Delta=-2.53D-08 + NORM(A)= 0.10261301D+01 + CI/CC converged in 11 iterations to DelEn=-2.53D-08 Conv= 1.00D-07 ErrA1= 1.85D-06 Conv= 1.00D-05 + Largest amplitude= 3.60D-02 + Time for triples= 13.55 seconds. + T4(CCSD)= -0.47604904D-02 + T5(CCSD)= 0.55267607D-03 + CCSD(T)= -0.10026573653D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:02:00 2019, MaxMem= 33554432 cpu: 16.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.31098 -1.60669 -0.77033 -0.65052 -0.65052 + Alpha virt. eigenvalues -- 0.03573 0.19432 0.24412 0.24412 0.25628 + Alpha virt. eigenvalues -- 0.36098 0.40259 0.40259 0.66063 0.93961 + Alpha virt. eigenvalues -- 1.34646 1.34646 1.43172 1.43172 1.62352 + Alpha virt. eigenvalues -- 1.67040 1.67040 2.06630 2.16026 2.16026 + Alpha virt. eigenvalues -- 2.66506 3.59421 4.85253 4.85253 4.92554 + Alpha virt. eigenvalues -- 4.92554 5.14777 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.31098 -1.60669 -0.77033 -0.65052 -0.65052 + 1 1 F 1S 0.99713 -0.22391 -0.05306 0.00000 0.00000 + 2 2S 0.01534 0.48850 0.11493 0.00000 0.00000 + 3 3S -0.00549 0.47050 0.26193 0.00000 0.00000 + 4 4S -0.00406 0.09684 0.00124 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.66471 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.66471 + 7 5PZ -0.00107 -0.06192 0.56241 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.44637 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.44637 + 10 6PZ 0.00171 0.01279 0.26701 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.05435 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.05435 + 13 7PZ 0.00118 -0.02896 0.04679 0.00000 0.00000 + 14 8D 0 -0.00001 0.00859 -0.01879 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.00904 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00904 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00045 -0.01896 0.01774 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.01582 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01582 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00113 0.19975 -0.40803 0.00000 0.00000 + 25 2S 0.00562 -0.09980 0.00527 0.00000 0.00000 + 26 3S 0.00016 -0.00169 -0.00019 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.02487 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.02487 + 29 4PZ 0.00002 0.04972 -0.06867 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.01341 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.01341 + 32 5PZ 0.00226 -0.02679 0.02380 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.03573 0.19432 0.24412 0.24412 0.25628 + 1 1 F 1S 0.02219 0.01657 0.00000 0.00000 0.05232 + 2 2S -0.05715 -0.08394 0.00000 0.00000 -0.09274 + 3 3S -0.09803 0.15098 0.00000 0.00000 -0.41000 + 4 4S -1.13566 4.06849 0.00000 0.00000 -0.41306 + 5 5PX 0.00000 0.00000 -0.17617 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.17617 0.00000 + 7 5PZ 0.06880 0.21882 0.00000 0.00000 0.05787 + 8 6PX 0.00000 0.00000 -0.33147 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.33147 0.00000 + 10 6PZ 0.11509 0.04625 0.00000 0.00000 -0.00938 + 11 7PX 0.00000 0.00000 1.27705 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.27705 0.00000 + 13 7PZ 0.27015 -1.83303 0.00000 0.00000 1.56651 + 14 8D 0 -0.00059 -0.00435 0.00000 0.00000 0.01030 + 15 8D+1 0.00000 0.00000 0.00798 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00798 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00722 0.03537 0.00000 0.00000 -0.01588 + 20 9D+1 0.00000 0.00000 -0.01723 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.01723 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.04187 0.04409 0.00000 0.00000 0.11788 + 25 2S 0.70915 -3.14109 0.00000 0.00000 2.01912 + 26 3S 1.33626 -1.07487 0.00000 0.00000 -0.59600 + 27 4PX 0.00000 0.00000 0.01444 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.01444 0.00000 + 29 4PZ -0.00936 -0.05248 0.00000 0.00000 0.00228 + 30 5PX 0.00000 0.00000 -0.21742 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 -0.21742 0.00000 + 32 5PZ 0.17144 -1.29027 0.00000 0.00000 -0.37031 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.36098 0.40259 0.40259 0.66063 0.93961 + 1 1 F 1S 0.03934 0.00000 0.00000 0.07561 0.00627 + 2 2S -0.07087 0.00000 0.00000 -0.03269 0.16320 + 3 3S -0.30813 0.00000 0.00000 -1.43852 -0.97264 + 4 4S 6.17156 0.00000 0.00000 -7.65275 -6.36323 + 5 5PX 0.00000 0.00000 -0.08023 0.00000 0.00000 + 6 5PY 0.00000 -0.08023 0.00000 0.00000 0.00000 + 7 5PZ -0.11963 0.00000 0.00000 0.28667 -0.18370 + 8 6PX 0.00000 0.00000 -0.26706 0.00000 0.00000 + 9 6PY 0.00000 -0.26706 0.00000 0.00000 0.00000 + 10 6PZ -0.54677 0.00000 0.00000 0.70961 0.50040 + 11 7PX 0.00000 0.00000 -1.05856 0.00000 0.00000 + 12 7PY 0.00000 -1.05856 0.00000 0.00000 0.00000 + 13 7PZ -2.12960 0.00000 0.00000 1.87012 2.29112 + 14 8D 0 -0.01047 0.00000 0.00000 -0.00616 -0.04300 + 15 8D+1 0.00000 0.00000 -0.02195 0.00000 0.00000 + 16 8D-1 0.00000 -0.02195 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.07875 0.00000 0.00000 0.06008 -0.45074 + 20 9D+1 0.00000 0.00000 0.04835 0.00000 0.00000 + 21 9D-1 0.00000 0.04835 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.18588 0.00000 0.00000 0.28589 -0.87773 + 25 2S -5.54819 0.00000 0.00000 7.95640 7.88062 + 26 3S -0.64205 0.00000 0.00000 0.73992 0.14567 + 27 4PX 0.00000 0.00000 -0.00315 0.00000 0.00000 + 28 4PY 0.00000 -0.00315 0.00000 0.00000 0.00000 + 29 4PZ -0.07921 0.00000 0.00000 -0.04472 0.43562 + 30 5PX 0.00000 0.00000 1.69165 0.00000 0.00000 + 31 5PY 0.00000 1.69165 0.00000 0.00000 0.00000 + 32 5PZ -0.61024 0.00000 0.00000 3.36056 1.66533 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.34646 1.34646 1.43172 1.43172 1.62352 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03526 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.06745 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.96223 + 4 4S 0.00000 0.00000 0.00000 0.00000 -3.95168 + 5 5PX 0.00000 0.00000 -0.03210 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.03210 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.56018 + 8 6PX 0.00000 0.00000 0.05356 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.05356 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.50397 + 11 7PX 0.00000 0.00000 -0.56141 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.56141 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.71875 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.03590 + 15 8D+1 0.00000 0.00000 -0.00892 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.00892 0.00000 + 17 8D+2 -0.02667 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 -0.02667 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.57992 + 20 9D+1 0.00000 0.00000 0.95978 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.95978 0.00000 + 22 9D+2 1.01359 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 1.01359 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05910 + 25 2S 0.00000 0.00000 0.00000 0.00000 4.57040 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.21754 + 27 4PX 0.00000 0.00000 -0.26556 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 -0.26556 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.59363 + 30 5PX 0.00000 0.00000 0.80522 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.80522 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 1.49307 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.67040 1.67040 2.06630 2.16026 2.16026 + 1 1 F 1S 0.00000 0.00000 0.05011 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.82382 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.87955 0.00000 0.00000 + 4 4S 0.00000 0.00000 -1.00402 0.00000 0.00000 + 5 5PX -0.94545 0.00000 0.00000 0.11709 0.00000 + 6 5PY 0.00000 -0.94545 0.00000 0.00000 0.11709 + 7 5PZ 0.00000 0.00000 -0.54181 0.00000 0.00000 + 8 6PX 1.27331 0.00000 0.00000 -0.69123 0.00000 + 9 6PY 0.00000 1.27331 0.00000 0.00000 -0.69123 + 10 6PZ 0.00000 0.00000 1.38181 0.00000 0.00000 + 11 7PX -0.28130 0.00000 0.00000 0.17754 0.00000 + 12 7PY 0.00000 -0.28130 0.00000 0.00000 0.17754 + 13 7PZ 0.00000 0.00000 -0.03051 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.04597 0.00000 0.00000 + 15 8D+1 0.00034 0.00000 0.00000 -0.04232 0.00000 + 16 8D-1 0.00000 0.00034 0.00000 0.00000 -0.04232 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.99257 0.00000 0.00000 + 20 9D+1 -0.01069 0.00000 0.00000 0.96121 0.00000 + 21 9D-1 0.00000 -0.01069 0.00000 0.00000 0.96121 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 1.44215 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.10759 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.28068 0.00000 0.00000 + 27 4PX 0.14000 0.00000 0.00000 1.42546 0.00000 + 28 4PY 0.00000 0.14000 0.00000 0.00000 1.42546 + 29 4PZ 0.00000 0.00000 -0.13683 0.00000 0.00000 + 30 5PX -0.31428 0.00000 0.00000 -0.19589 0.00000 + 31 5PY 0.00000 -0.31428 0.00000 0.00000 -0.19589 + 32 5PZ 0.00000 0.00000 -0.06436 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 2.66506 3.59421 4.85253 4.85253 4.92554 + 1 1 F 1S -0.04792 0.07740 0.00000 0.00000 0.00000 + 2 2S 1.12949 1.57053 0.00000 0.00000 0.00000 + 3 3S -0.80719 -4.75710 0.00000 0.00000 0.00000 + 4 4S -1.47187 -4.20754 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01063 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.67266 0.07908 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08887 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.04205 3.19065 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.19655 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.30541 1.12407 0.00000 0.00000 0.00000 + 14 8D 0 -0.03194 0.23968 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.19182 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 1.16976 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 1.16976 0.00000 + 19 9D 0 0.32061 -1.68628 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.71332 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.58453 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -0.58453 0.00000 + 24 2 H 1S -0.79342 3.64908 0.00000 0.00000 0.00000 + 25 2S 1.84153 4.91421 0.00000 0.00000 0.00000 + 26 3S 0.14226 0.22723 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.03453 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -1.19039 1.56866 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.30310 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 1.10103 1.58023 0.00000 0.00000 0.00000 + 31 32 + V V + Eigenvalues -- 4.92554 5.14777 + 1 1 F 1S 0.00000 -0.03064 + 2 2S 0.00000 -0.32370 + 3 3S 0.00000 1.51273 + 4 4S 0.00000 0.79598 + 5 5PX 0.00000 0.00000 + 6 5PY -0.01063 0.00000 + 7 5PZ 0.00000 -0.14607 + 8 6PX 0.00000 0.00000 + 9 6PY 0.08887 0.00000 + 10 6PZ 0.00000 -0.95999 + 11 7PX 0.00000 0.00000 + 12 7PY 0.19655 0.00000 + 13 7PZ 0.00000 -0.07346 + 14 8D 0 0.00000 1.20995 + 15 8D+1 0.00000 0.00000 + 16 8D-1 1.19182 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 + 19 9D 0 0.00000 -0.22798 + 20 9D+1 0.00000 0.00000 + 21 9D-1 -0.71332 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 + 24 2 H 1S 0.00000 -1.10233 + 25 2S 0.00000 -1.04934 + 26 3S 0.00000 -0.02868 + 27 4PX 0.00000 0.00000 + 28 4PY -0.03453 0.00000 + 29 4PZ 0.00000 -0.84494 + 30 5PX 0.00000 0.00000 + 31 5PY -0.30310 0.00000 + 32 5PZ 0.00000 -0.44294 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04721 + 2 2S -0.10018 0.25207 + 3 3S -0.12472 0.25986 0.29001 + 4 4S -0.02579 0.04739 0.04591 0.00940 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.44185 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.01705 0.03438 0.11819 -0.00529 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29671 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01533 0.03696 0.07595 0.00156 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03613 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00518 -0.00875 -0.00138 -0.00275 0.00000 + 14 8D 0 -0.00094 0.00204 -0.00088 0.00081 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00601 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00286 -0.00723 -0.00427 -0.00181 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01052 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02196 0.05070 -0.01290 0.01883 0.00000 + 25 2S 0.02767 -0.04806 -0.04561 -0.00968 0.00000 + 26 3S 0.00055 -0.00084 -0.00084 -0.00016 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01653 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00747 0.01639 0.00540 0.00473 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00891 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00699 -0.01032 -0.00638 -0.00257 0.00000 + 6 7 8 9 10 + 6 5PY 0.44185 + 7 5PZ 0.00000 0.32014 + 8 6PX 0.00000 0.00000 0.19925 + 9 6PY 0.29671 0.00000 0.00000 0.19925 + 10 6PZ 0.00000 0.14938 0.00000 0.00000 0.07146 + 11 7PX 0.00000 0.00000 0.02426 0.00000 0.00000 + 12 7PY 0.03613 0.00000 0.00000 0.02426 0.00000 + 13 7PZ 0.00000 0.02811 0.00000 0.00000 0.01213 + 14 8D 0 0.00000 -0.01110 0.00000 0.00000 -0.00491 + 15 8D+1 0.00000 0.00000 -0.00404 0.00000 0.00000 + 16 8D-1 -0.00601 0.00000 0.00000 -0.00404 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01115 0.00000 0.00000 0.00449 + 20 9D+1 0.00000 0.00000 -0.00706 0.00000 0.00000 + 21 9D-1 -0.01052 0.00000 0.00000 -0.00706 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.24185 0.00000 0.00000 -0.10639 + 25 2S 0.00000 0.00914 0.00000 0.00000 0.00014 + 26 3S 0.00000 0.00000 0.00000 0.00000 -0.00007 + 27 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 + 28 4PY 0.01653 0.00000 0.00000 0.01110 0.00000 + 29 4PZ 0.00000 -0.04170 0.00000 0.00000 -0.01770 + 30 5PX 0.00000 0.00000 0.00598 0.00000 0.00000 + 31 5PY 0.00891 0.00000 0.00000 0.00598 0.00000 + 32 5PZ 0.00000 0.01504 0.00000 0.00000 0.00602 + 11 12 13 14 15 + 11 7PX 0.00295 + 12 7PY 0.00000 0.00295 + 13 7PZ 0.00000 0.00000 0.00303 + 14 8D 0 0.00000 0.00000 -0.00113 0.00043 + 15 8D+1 -0.00049 0.00000 0.00000 0.00000 0.00008 + 16 8D-1 0.00000 -0.00049 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00138 -0.00050 0.00000 + 20 9D+1 -0.00086 0.00000 0.00000 0.00000 0.00014 + 21 9D-1 0.00000 -0.00086 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.02488 0.00938 0.00000 + 25 2S 0.00000 0.00000 0.00314 -0.00096 0.00000 + 26 3S 0.00000 0.00000 0.00004 -0.00001 0.00000 + 27 4PX 0.00135 0.00000 0.00000 0.00000 -0.00022 + 28 4PY 0.00000 0.00135 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00465 0.00172 0.00000 + 30 5PX 0.00073 0.00000 0.00000 0.00000 -0.00012 + 31 5PY 0.00000 0.00073 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00189 -0.00068 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00008 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00067 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00025 + 21 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.01103 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00198 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00003 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00039 + 28 4PY -0.00022 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 -0.00216 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00021 + 31 5PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00025 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.20639 + 25 2S 0.00000 0.00000 0.00000 -0.02208 0.01002 + 26 3S 0.00000 0.00000 0.00000 -0.00026 0.00017 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00039 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.03795 -0.00532 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00021 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.01506 0.00281 + 26 27 28 29 30 + 26 3S 0.00000 + 27 4PX 0.00000 0.00062 + 28 4PY 0.00000 0.00000 0.00062 + 29 4PZ -0.00007 0.00000 0.00000 0.00719 + 30 5PX 0.00000 0.00033 0.00000 0.00000 0.00018 + 31 5PY 0.00000 0.00000 0.00033 0.00000 0.00000 + 32 5PZ 0.00004 0.00000 0.00000 -0.00297 0.00000 + 31 32 + 31 5PY 0.00018 + 32 5PZ 0.00000 0.00129 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04721 + 2 2S -0.10018 0.25207 + 3 3S -0.12472 0.25986 0.29001 + 4 4S -0.02579 0.04739 0.04591 0.00940 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.44185 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.01705 0.03438 0.11819 -0.00529 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29671 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01533 0.03696 0.07595 0.00156 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03613 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00518 -0.00875 -0.00138 -0.00275 0.00000 + 14 8D 0 -0.00094 0.00204 -0.00088 0.00081 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00601 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00286 -0.00723 -0.00427 -0.00181 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01052 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02196 0.05070 -0.01290 0.01883 0.00000 + 25 2S 0.02767 -0.04806 -0.04561 -0.00968 0.00000 + 26 3S 0.00055 -0.00084 -0.00084 -0.00016 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01653 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00747 0.01639 0.00540 0.00473 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00891 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00699 -0.01032 -0.00638 -0.00257 0.00000 + 6 7 8 9 10 + 6 5PY 0.44185 + 7 5PZ 0.00000 0.32014 + 8 6PX 0.00000 0.00000 0.19925 + 9 6PY 0.29671 0.00000 0.00000 0.19925 + 10 6PZ 0.00000 0.14938 0.00000 0.00000 0.07146 + 11 7PX 0.00000 0.00000 0.02426 0.00000 0.00000 + 12 7PY 0.03613 0.00000 0.00000 0.02426 0.00000 + 13 7PZ 0.00000 0.02811 0.00000 0.00000 0.01213 + 14 8D 0 0.00000 -0.01110 0.00000 0.00000 -0.00491 + 15 8D+1 0.00000 0.00000 -0.00404 0.00000 0.00000 + 16 8D-1 -0.00601 0.00000 0.00000 -0.00404 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01115 0.00000 0.00000 0.00449 + 20 9D+1 0.00000 0.00000 -0.00706 0.00000 0.00000 + 21 9D-1 -0.01052 0.00000 0.00000 -0.00706 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.24185 0.00000 0.00000 -0.10639 + 25 2S 0.00000 0.00914 0.00000 0.00000 0.00014 + 26 3S 0.00000 0.00000 0.00000 0.00000 -0.00007 + 27 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 + 28 4PY 0.01653 0.00000 0.00000 0.01110 0.00000 + 29 4PZ 0.00000 -0.04170 0.00000 0.00000 -0.01770 + 30 5PX 0.00000 0.00000 0.00598 0.00000 0.00000 + 31 5PY 0.00891 0.00000 0.00000 0.00598 0.00000 + 32 5PZ 0.00000 0.01504 0.00000 0.00000 0.00602 + 11 12 13 14 15 + 11 7PX 0.00295 + 12 7PY 0.00000 0.00295 + 13 7PZ 0.00000 0.00000 0.00303 + 14 8D 0 0.00000 0.00000 -0.00113 0.00043 + 15 8D+1 -0.00049 0.00000 0.00000 0.00000 0.00008 + 16 8D-1 0.00000 -0.00049 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00138 -0.00050 0.00000 + 20 9D+1 -0.00086 0.00000 0.00000 0.00000 0.00014 + 21 9D-1 0.00000 -0.00086 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.02488 0.00938 0.00000 + 25 2S 0.00000 0.00000 0.00314 -0.00096 0.00000 + 26 3S 0.00000 0.00000 0.00004 -0.00001 0.00000 + 27 4PX 0.00135 0.00000 0.00000 0.00000 -0.00022 + 28 4PY 0.00000 0.00135 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00465 0.00172 0.00000 + 30 5PX 0.00073 0.00000 0.00000 0.00000 -0.00012 + 31 5PY 0.00000 0.00073 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00189 -0.00068 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00008 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00067 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00025 + 21 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.01103 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00198 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00003 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00039 + 28 4PY -0.00022 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 -0.00216 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00021 + 31 5PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00025 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.20639 + 25 2S 0.00000 0.00000 0.00000 -0.02208 0.01002 + 26 3S 0.00000 0.00000 0.00000 -0.00026 0.00017 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00039 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.03795 -0.00532 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00021 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.01506 0.00281 + 26 27 28 29 30 + 26 3S 0.00000 + 27 4PX 0.00000 0.00062 + 28 4PY 0.00000 0.00000 0.00062 + 29 4PZ -0.00007 0.00000 0.00000 0.00719 + 30 5PX 0.00000 0.00033 0.00000 0.00000 0.00018 + 31 5PY 0.00000 0.00000 0.00033 0.00000 0.00000 + 32 5PZ 0.00004 0.00000 0.00000 -0.00297 0.00000 + 31 32 + 31 5PY 0.00018 + 32 5PZ 0.00000 0.00129 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09443 + 2 2S -0.04636 0.50415 + 3 3S -0.04615 0.41032 0.58001 + 4 4S -0.00355 0.03584 0.06607 0.01879 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.88369 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29098 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00900 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00204 0.02785 -0.01269 0.01819 0.00000 + 25 2S 0.00310 -0.02970 -0.05421 -0.01628 0.00000 + 26 3S 0.00003 -0.00026 -0.00057 -0.00024 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00582 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00150 0.01467 0.00484 0.00135 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00259 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00106 -0.00779 -0.00743 -0.00227 0.00000 + 6 7 8 9 10 + 6 5PY 0.88369 + 7 5PZ 0.00000 0.64029 + 8 6PX 0.00000 0.00000 0.39849 + 9 6PY 0.29098 0.00000 0.00000 0.39849 + 10 6PZ 0.00000 0.14649 0.00000 0.00000 0.14292 + 11 7PX 0.00000 0.00000 0.02735 0.00000 0.00000 + 12 7PY 0.00900 0.00000 0.00000 0.02735 0.00000 + 13 7PZ 0.00000 0.00700 0.00000 0.00000 0.01367 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.11409 0.00000 0.00000 0.13173 + 25 2S 0.00000 -0.00146 0.00000 0.00000 -0.00009 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 4PX 0.00000 0.00000 0.00924 0.00000 0.00000 + 28 4PY 0.00582 0.00000 0.00000 0.00924 0.00000 + 29 4PZ 0.00000 0.02870 0.00000 0.00000 0.00617 + 30 5PX 0.00000 0.00000 0.00692 0.00000 0.00000 + 31 5PY 0.00259 0.00000 0.00000 0.00692 0.00000 + 32 5PZ 0.00000 0.00098 0.00000 0.00000 0.00274 + 11 12 13 14 15 + 11 7PX 0.00591 + 12 7PY 0.00000 0.00591 + 13 7PZ 0.00000 0.00000 0.00606 + 14 8D 0 0.00000 0.00000 0.00000 0.00085 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00016 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00052 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00015 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.01978 0.00309 0.00000 + 25 2S 0.00000 0.00000 -0.00315 -0.00003 0.00000 + 26 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 27 4PX 0.00063 0.00000 0.00000 0.00000 0.00011 + 28 4PY 0.00000 0.00063 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00117 0.00050 0.00000 + 30 5PX 0.00115 0.00000 0.00000 0.00000 0.00001 + 31 5PY 0.00000 0.00115 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00202 0.00005 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00016 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00135 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00050 + 21 9D-1 0.00015 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.00959 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00030 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00045 + 28 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00011 + 31 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00038 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00050 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.41279 + 25 2S 0.00000 0.00000 0.00000 -0.03024 0.02004 + 26 3S 0.00000 0.00000 0.00000 -0.00016 0.00024 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00045 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00001 + 27 4PX 0.00000 0.00124 + 28 4PY 0.00000 0.00000 0.00124 + 29 4PZ 0.00000 0.00000 0.00000 0.01437 + 30 5PX 0.00000 0.00031 0.00000 0.00000 0.00036 + 31 5PY 0.00000 0.00000 0.00031 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00277 0.00000 + 31 32 + 31 5PY 0.00036 + 32 5PZ 0.00000 0.00258 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99901 0.99950 0.99950 0.00000 + 2 2S 0.90872 0.45436 0.45436 0.00000 + 3 3S 0.94018 0.47009 0.47009 0.00000 + 4 4S 0.11789 0.05894 0.05894 0.00000 + 5 5PX 1.19208 0.59604 0.59604 0.00000 + 6 5PY 1.19208 0.59604 0.59604 0.00000 + 7 5PZ 0.93610 0.46805 0.46805 0.00000 + 8 6PX 0.73298 0.36649 0.36649 0.00000 + 9 6PY 0.73298 0.36649 0.36649 0.00000 + 10 6PZ 0.44364 0.22182 0.22182 0.00000 + 11 7PX 0.04403 0.02202 0.02202 0.00000 + 12 7PY 0.04403 0.02202 0.02202 0.00000 + 13 7PZ 0.04420 0.02210 0.02210 0.00000 + 14 8D 0 0.00395 0.00198 0.00198 0.00000 + 15 8D+1 0.00043 0.00022 0.00022 0.00000 + 16 8D-1 0.00043 0.00022 0.00022 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00841 -0.00421 -0.00421 0.00000 + 20 9D+1 0.00121 0.00061 0.00061 0.00000 + 21 9D-1 0.00121 0.00061 0.00061 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.67281 0.33640 0.33640 0.00000 + 25 2S -0.11148 -0.05574 -0.05574 0.00000 + 26 3S -0.00096 -0.00048 -0.00048 0.00000 + 27 4PX 0.01780 0.00890 0.00890 0.00000 + 28 4PY 0.01780 0.00890 0.00890 0.00000 + 29 4PZ 0.06557 0.03279 0.03279 0.00000 + 30 5PX 0.01145 0.00573 0.00573 0.00000 + 31 5PY 0.01145 0.00573 0.00573 0.00000 + 32 5PZ -0.01121 -0.00560 -0.00560 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.041889 0.284877 + 2 H 0.284877 0.388357 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.326766 0.000000 + 2 H 0.326766 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + Electronic spatial extent (au): = 13.8769 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9359 Tot= 1.9359 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.7259 YY= -5.7259 ZZ= -3.5586 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7224 YY= -0.7224 ZZ= 1.4449 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9750 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1518 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1518 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.8135 YYYY= -3.8135 ZZZZ= -3.3297 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.2712 XXZZ= -1.4506 YYZZ= -1.4506 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.179785525706D+00 E-N=-2.503826442176D+02 KE= 9.993440118680D+01 + Symmetry A1 KE= 8.745374110041D+01 + Symmetry A2 KE= 1.291761508622D-51 + Symmetry B1 KE= 6.240330043193D+00 + Symmetry B2 KE= 6.240330043193D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.310975 37.247968 + 2 O -1.606685 3.769629 + 3 O -0.770331 2.709274 + 4 O -0.650516 3.120165 + 5 O -0.650516 3.120165 + 6 V 0.035732 0.133899 + 7 V 0.194323 0.590987 + 8 V 0.244124 0.460871 + 9 V 0.244124 0.460871 + 10 V 0.256280 0.522638 + 11 V 0.360976 0.617829 + 12 V 0.402589 0.516783 + 13 V 0.402589 0.516783 + 14 V 0.660628 1.602983 + 15 V 0.939613 1.729405 + 16 V 1.346457 1.601446 + 17 V 1.346457 1.601446 + 18 V 1.431724 1.795578 + 19 V 1.431724 1.795578 + 20 V 1.623524 2.984387 + 21 V 1.670395 4.706058 + 22 V 1.670395 4.706058 + 23 V 2.066301 4.085747 + 24 V 2.160261 2.513894 + 25 V 2.160261 2.513894 + 26 V 2.665065 5.769907 + 27 V 3.594208 5.205926 + 28 V 4.852534 6.611556 + 29 V 4.852534 6.611556 + 30 V 4.925543 6.715880 + 31 V 4.925543 6.715880 + 32 V 5.147773 7.059871 + Total kinetic energy from orbitals= 9.993440118680D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:02:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\F1H1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\F\H,1,0.91945793\\Version=ES64L-G09RevD.01\State=1-SG\HF=-1 + 00.033359\MP2=-100.2580665\MP3=-100.2585242\PUHF=-100.033359\PMP2-0=-1 + 00.2580665\MP4SDQ=-100.2622136\CCSD=-100.2615287\CCSD(T)=-100.2657365\ + RMSD=6.566e-09\PG=C*V [C*(H1F1)]\\@ + + + GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH + THE MINUTES ARE KEPT AND THE HOURS ARE LOST. + Job cpu time: 0 days 0 hours 0 minutes 17.8 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:02:00 2019. diff --git a/G09/Small_core/Molecules/avdz/HF.xyz b/G09/Small_core/Molecules/avdz/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Small_core/Molecules/avdz/HOCl.inp b/G09/Small_core/Molecules/avdz/HOCl.inp new file mode 100644 index 0000000..a9fc187 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HOCl.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Small_core/Molecules/avdz/HOCl.out b/G09/Small_core/Molecules/avdz/HOCl.out new file mode 100644 index 0000000..3fb06bc --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HOCl.out @@ -0,0 +1,2873 @@ + Entering Gaussian System, Link 0=g09 + Input=HOCl.inp + Output=HOCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7408.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7409. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:02:01 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + Cl 1 OCl 2 HOCl + Variables: + OH 0.96805 + OCl 1.70746 + HOCl 102.46612 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 35 + AtmWgt= 15.9949146 1.0078250 34.9688527 + NucSpn= 0 1 3 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 -8.1650000 + NMagM= 0.0000000 2.7928460 0.8218740 + AtZNuc= 8.0000000 1.0000000 17.0000000 + Leave Link 101 at Fri Apr 5 16:02:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.968046 + 3 17 0 1.667202 0.000000 -0.368576 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.968046 0.000000 + 3 Cl 1.707457 2.136849 0.000000 + Stoichiometry ClHO + Framework group CS[SG(ClHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.036355 1.108377 0.000000 + 2 1 0 -0.908869 1.317342 0.000000 + 3 17 0 0.036355 -0.599080 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580 + Leave Link 202 at Fri Apr 5 16:02:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 85 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.068700529445 2.094529639633 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.068700529445 2.094529639633 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.068700529445 2.094529639633 0.000000000000 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.068700529445 2.094529639633 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.068700529445 2.094529639633 0.000000000000 + 0.3320000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 -1.717513236135 2.489415791853 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 -1.717513236135 2.489415791853 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 -1.717513236135 2.489415791853 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 -1.717513236135 2.489415791853 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 -1.717513236135 2.489415791853 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom Cl3 Shell 15 S 9 bf 33 - 33 0.068700529445 -1.132097229936 0.000000000000 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl3 Shell 16 S 8 bf 34 - 34 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl3 Shell 17 S 8 bf 35 - 35 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl3 Shell 18 S 1 bf 36 - 36 0.068700529445 -1.132097229936 0.000000000000 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl3 Shell 19 S 1 bf 37 - 37 0.068700529445 -1.132097229936 0.000000000000 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl3 Shell 20 P 6 bf 38 - 40 0.068700529445 -1.132097229936 0.000000000000 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl3 Shell 21 P 6 bf 41 - 43 0.068700529445 -1.132097229936 0.000000000000 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl3 Shell 22 P 1 bf 44 - 46 0.068700529445 -1.132097229936 0.000000000000 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl3 Shell 23 P 1 bf 47 - 49 0.068700529445 -1.132097229936 0.000000000000 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl3 Shell 24 D 1 bf 50 - 54 0.068700529445 -1.132097229936 0.000000000000 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl3 Shell 25 D 1 bf 55 - 59 0.068700529445 -1.132097229936 0.000000000000 + 0.1960000000D+00 0.1000000000D+01 + There are 46 symmetry adapted cartesian basis functions of A' symmetry. + There are 17 symmetry adapted cartesian basis functions of A" symmetry. + There are 42 symmetry adapted basis functions of A' symmetry. + There are 17 symmetry adapted basis functions of A" symmetry. + 59 basis functions, 135 primitive gaussians, 63 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.7323796550 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:02:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 59 RedAO= T EigKep= 2.68D-03 NBF= 42 17 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 + Leave Link 302 at Fri Apr 5 16:02:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:02:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -534.480574633343 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') + (A") (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') + (A') (A") (A') (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Fri Apr 5 16:02:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2526235. + IVT= 31332 IEndB= 31332 NGot= 33554432 MDV= 31892092 + LenX= 31892092 LenY= 31887682 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.831324174644 + DIIS: error= 2.61D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.831324174644 IErMin= 1 ErrMin= 2.61D-02 + ErrMax= 2.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01 + IDIUse=3 WtCom= 7.39D-01 WtEn= 2.61D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.546 Goal= None Shift= 0.000 + GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.29D-03 MaxDP=9.94D-02 OVMax= 9.81D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -534.865201036677 Delta-E= -0.033876862033 Rises=F Damp=F + DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.865201036677 IErMin= 2 ErrMin= 2.02D-02 + ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-02 BMatP= 1.16D-01 + IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 + Coeff-Com: 0.281D+00 0.719D+00 + Coeff-En: 0.112D+00 0.888D+00 + Coeff: 0.247D+00 0.753D+00 + Gap= 0.531 Goal= None Shift= 0.000 + RMSDP=2.30D-03 MaxDP=4.57D-02 DE=-3.39D-02 OVMax= 5.79D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.883809420706 Delta-E= -0.018608384029 Rises=F Damp=F + DIIS: error= 5.85D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.883809420706 IErMin= 3 ErrMin= 5.85D-03 + ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 2.77D-02 + IDIUse=3 WtCom= 9.41D-01 WtEn= 5.85D-02 + Coeff-Com: -0.246D-01 0.237D+00 0.788D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.232D-01 0.223D+00 0.800D+00 + Gap= 0.482 Goal= None Shift= 0.000 + RMSDP=6.39D-04 MaxDP=1.51D-02 DE=-1.86D-02 OVMax= 1.97D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.886527167734 Delta-E= -0.002717747028 Rises=F Damp=F + DIIS: error= 1.11D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.886527167734 IErMin= 4 ErrMin= 1.11D-03 + ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 3.39D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 + Coeff-Com: -0.531D-02-0.346D-01-0.267D-02 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.525D-02-0.342D-01-0.264D-02 0.104D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=2.36D-03 DE=-2.72D-03 OVMax= 2.45D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -534.886586799141 Delta-E= -0.000059631407 Rises=F Damp=F + DIIS: error= 2.37D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.886586799141 IErMin= 5 ErrMin= 2.37D-04 + ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 4.23D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 + Coeff-Com: 0.277D-02-0.217D-01-0.670D-01-0.451D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.276D-02-0.217D-01-0.668D-01-0.450D-01 0.113D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=5.75D-05 MaxDP=8.71D-04 DE=-5.96D-05 OVMax= 1.40D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.886596094214 Delta-E= -0.000009295073 Rises=F Damp=F + DIIS: error= 7.42D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.886596094214 IErMin= 6 ErrMin= 7.42D-05 + ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-07 BMatP= 3.55D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01 + Coeff: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.68D-05 MaxDP=4.40D-04 DE=-9.30D-06 OVMax= 7.38D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -534.886597627524 Delta-E= -0.000001533310 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.886597627524 IErMin= 7 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00 + Coeff-Com: 0.122D+01 + Coeff: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00 + Coeff: 0.122D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=6.58D-06 MaxDP=8.34D-05 DE=-1.53D-06 OVMax= 1.90D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -534.886597719869 Delta-E= -0.000000092346 Rises=F Damp=F + DIIS: error= 5.86D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.886597719869 IErMin= 8 ErrMin= 5.86D-06 + ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 2.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01 + Coeff-Com: -0.252D+00 0.129D+01 + Coeff: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01 + Coeff: -0.252D+00 0.129D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=2.87D-05 DE=-9.23D-08 OVMax= 8.04D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -534.886597730290 Delta-E= -0.000000010421 Rises=F Damp=F + DIIS: error= 1.91D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.886597730290 IErMin= 9 ErrMin= 1.91D-06 + ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 2.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01 + Coeff-Com: -0.106D+00-0.409D+00 0.146D+01 + Coeff: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01 + Coeff: -0.106D+00-0.409D+00 0.146D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.11D-06 MaxDP=1.60D-05 DE=-1.04D-08 OVMax= 4.12D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -534.886597732109 Delta-E= -0.000000001818 Rises=F Damp=F + DIIS: error= 6.36D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.886597732109 IErMin=10 ErrMin= 6.36D-07 + ErrMax= 6.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 3.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01 + Coeff-Com: 0.530D-01 0.262D-01-0.498D+00 0.143D+01 + Coeff: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01 + Coeff: 0.530D-01 0.262D-01-0.498D+00 0.143D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.27D-07 MaxDP=4.85D-06 DE=-1.82D-09 OVMax= 1.24D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -534.886597732260 Delta-E= -0.000000000152 Rises=F Damp=F + DIIS: error= 1.55D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.886597732260 IErMin=11 ErrMin= 1.55D-07 + ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02 + Coeff-Com: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01 + Coeff: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02 + Coeff: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=9.39D-08 MaxDP=1.38D-06 DE=-1.52D-10 OVMax= 3.45D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -534.886597732271 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 3.78D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.886597732271 IErMin=12 ErrMin= 3.78D-08 + ErrMax= 3.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 1.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03 + Coeff-Com: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01 + Coeff: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03 + Coeff: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.61D-08 MaxDP=1.92D-07 DE=-1.06D-11 OVMax= 4.63D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -534.886597732273 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.71D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.886597732273 IErMin=13 ErrMin= 6.71D-09 + ErrMax= 6.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-15 BMatP= 7.05D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03 + Coeff-Com: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00 + Coeff-Com: 0.133D+01 + Coeff: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03 + Coeff: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00 + Coeff: 0.133D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.86D-09 MaxDP=4.05D-08 DE=-2.16D-12 OVMax= 8.91D-08 + + SCF Done: E(ROHF) = -534.886597732 A.U. after 13 cycles + NFock= 13 Conv=0.29D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.347118242164D+02 PE=-1.374483250876D+03 EE= 2.541524492727D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:02:03 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.19D-06 + Largest core mixing into a valence orbital is 2.29D-06 + Largest valence mixing into a core orbital is 3.19D-06 + Largest core mixing into a valence orbital is 2.29D-06 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 58 NOA= 12 NOB= 12 NVA= 46 NVB= 46 + Singles contribution to E2= -0.2419674537D-15 + Leave Link 801 at Fri Apr 5 16:02:03 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 12 LenV= 33302931 + LASXX= 506361 LTotXX= 506361 LenRXX= 506361 + LTotAB= 559887 MaxLAS= 1403136 LenRXY= 1403136 + NonZer= 1462992 LenScr= 2883584 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4793081 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 12 LenV= 33302931 + LASXX= 506361 LTotXX= 506361 LenRXX= 1403136 + LTotAB= 352725 MaxLAS= 1403136 LenRXY= 352725 + NonZer= 1462992 LenScr= 2883584 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4639445 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1597564624D-01 E2= -0.4838448215D-01 + alpha-beta T2 = 0.8858205837D-01 E2= -0.2704241116D+00 + beta-beta T2 = 0.1597564624D-01 E2= -0.4838448215D-01 + ANorm= 0.1058552479D+01 + E2 = -0.3671930759D+00 EUMP2 = -0.53525379080821D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.53488659773D+03 E(PMP2)= -0.53525379081D+03 + Leave Link 804 at Fri Apr 5 16:02:05 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2452355. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.20016541D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.3034434D-02 conv= 1.00D-05. + RLE energy= -0.3598710338 + E3= -0.12545523D-01 EROMP3= -0.53526633633D+03 + E4(SDQ)= -0.48104954D-02 ROMP4(SDQ)= -0.53527114683D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35972206 E(Corr)= -535.24631979 + NORM(A)= 0.10556557D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.9536487D-01 conv= 1.00D-05. + RLE energy= -0.3625988343 + DE(Corr)= -0.37197493 E(CORR)= -535.25857266 Delta=-1.23D-02 + NORM(A)= 0.10565666D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.9718914D-01 conv= 1.00D-05. + RLE energy= -0.3731162934 + DE(Corr)= -0.37413980 E(CORR)= -535.26073753 Delta=-2.16D-03 + NORM(A)= 0.10614028D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.2544689D-01 conv= 1.00D-05. + RLE energy= -0.3867202920 + DE(Corr)= -0.37828431 E(CORR)= -535.26488204 Delta=-4.14D-03 + NORM(A)= 0.10707467D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 6.6239399D-02 conv= 1.00D-05. + RLE energy= -0.3832151067 + DE(Corr)= -0.38531548 E(CORR)= -535.27191322 Delta=-7.03D-03 + NORM(A)= 0.10682819D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.5001765D-02 conv= 1.00D-05. + RLE energy= -0.3838796757 + DE(Corr)= -0.38352225 E(CORR)= -535.27011998 Delta= 1.79D-03 + NORM(A)= 0.10688342D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.8270868D-03 conv= 1.00D-05. + RLE energy= -0.3838724198 + DE(Corr)= -0.38387609 E(CORR)= -535.27047382 Delta=-3.54D-04 + NORM(A)= 0.10688445D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.6208282D-04 conv= 1.00D-05. + RLE energy= -0.3838757642 + DE(Corr)= -0.38387806 E(CORR)= -535.27047579 Delta=-1.97D-06 + NORM(A)= 0.10688457D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.5734289D-04 conv= 1.00D-05. + RLE energy= -0.3838748514 + DE(Corr)= -0.38387336 E(CORR)= -535.27047109 Delta= 4.70D-06 + NORM(A)= 0.10688467D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.4295743D-04 conv= 1.00D-05. + RLE energy= -0.3838749976 + DE(Corr)= -0.38387478 E(CORR)= -535.27047251 Delta=-1.42D-06 + NORM(A)= 0.10688472D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 8.1435737D-05 conv= 1.00D-05. + RLE energy= -0.3838750722 + DE(Corr)= -0.38387474 E(CORR)= -535.27047248 Delta= 3.49D-08 + NORM(A)= 0.10688475D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.2649765D-05 conv= 1.00D-05. + RLE energy= -0.3838750114 + DE(Corr)= -0.38387501 E(CORR)= -535.27047275 Delta=-2.72D-07 + NORM(A)= 0.10688477D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.8513657D-05 conv= 1.00D-05. + RLE energy= -0.3838751044 + DE(Corr)= -0.38387506 E(CORR)= -535.27047279 Delta=-4.04D-08 + NORM(A)= 0.10688478D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.8643884D-06 conv= 1.00D-05. + RLE energy= -0.3838750693 + DE(Corr)= -0.38387507 E(CORR)= -535.27047280 Delta=-1.42D-08 + NORM(A)= 0.10688478D+01 + CI/CC converged in 14 iterations to DelEn=-1.42D-08 Conv= 1.00D-07 ErrA1= 7.86D-06 Conv= 1.00D-05 + Largest amplitude= 3.98D-02 + Time for triples= 29.22 seconds. + T4(CCSD)= -0.12501777D-01 + T5(CCSD)= 0.58246843D-03 + CCSD(T)= -0.53528239211D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:03:49 2019, MaxMem= 33554432 cpu: 57.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') + (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A') (A") (A') (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712 + Alpha occ. eigenvalues -- -8.07688 -1.41403 -1.06569 -0.72116 -0.61182 + Alpha occ. eigenvalues -- -0.60190 -0.47136 -0.44726 + Alpha virt. eigenvalues -- 0.03312 0.06588 0.13443 0.13811 0.16515 + Alpha virt. eigenvalues -- 0.18871 0.20343 0.22023 0.22895 0.29419 + Alpha virt. eigenvalues -- 0.36680 0.39021 0.40893 0.50855 0.51188 + Alpha virt. eigenvalues -- 0.53373 0.59544 0.63268 0.67705 0.86148 + Alpha virt. eigenvalues -- 0.89392 0.95777 0.97846 1.09964 1.13064 + Alpha virt. eigenvalues -- 1.13587 1.15958 1.29032 1.36615 1.39086 + Alpha virt. eigenvalues -- 1.39943 1.40583 1.48591 1.51828 1.53407 + Alpha virt. eigenvalues -- 1.65951 2.03889 2.17721 2.40560 2.66043 + Alpha virt. eigenvalues -- 2.82563 3.62700 3.63824 3.65612 3.70098 + Alpha virt. eigenvalues -- 4.13377 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712 + 1 1 O 1S 0.00000 0.99727 -0.00003 -0.00010 0.00000 + 2 2S -0.00001 0.01618 0.00021 0.00007 0.00007 + 3 3S 0.00007 -0.00763 0.00091 0.00044 -0.00037 + 4 4S -0.00005 -0.00411 -0.00092 -0.00009 -0.00142 + 5 5PX 0.00000 -0.00136 0.00000 0.00001 0.00003 + 6 5PY 0.00000 -0.00108 -0.00025 -0.00033 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00002 0.00125 0.00028 -0.00006 0.00027 + 9 6PY -0.00012 0.00240 -0.00113 -0.00025 -0.00008 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00002 0.00065 -0.00037 -0.00001 0.00023 + 12 7PY 0.00001 0.00042 0.00021 0.00017 0.00058 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00001 0.00003 0.00012 -0.00012 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00018 0.00002 -0.00022 -0.00001 + 18 8D-2 0.00000 -0.00004 0.00004 0.00001 0.00000 + 19 9D 0 -0.00001 0.00055 0.00006 0.00003 0.00002 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00001 0.00060 0.00068 0.00016 -0.00013 + 23 9D-2 -0.00001 0.00005 -0.00024 0.00001 -0.00011 + 24 2 H 1S -0.00002 0.00027 -0.00040 -0.00011 0.00013 + 25 2S 0.00017 0.00377 0.00240 0.00015 0.00129 + 26 3S -0.00006 0.00020 -0.00119 -0.00006 -0.00020 + 27 4PX 0.00001 -0.00045 0.00012 0.00002 0.00007 + 28 4PY -0.00001 0.00001 -0.00027 0.00001 -0.00009 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00009 0.00154 0.00133 0.00005 0.00036 + 31 5PY -0.00006 -0.00034 -0.00096 -0.00005 -0.00055 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 Cl 1S 1.00144 -0.00001 -0.27913 0.00194 -0.00005 + 34 2S -0.00494 -0.00030 1.03744 -0.00700 0.00022 + 35 3S 0.00097 -0.00057 0.03783 0.00109 0.00006 + 36 4S -0.00088 0.00268 -0.01711 -0.00078 -0.00024 + 37 5S 0.00023 0.00150 0.00452 0.00018 0.00077 + 38 6PX 0.00000 0.00001 -0.00029 -0.02350 0.99964 + 39 6PY 0.00006 -0.00010 0.00637 0.99864 0.02352 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 7PX -0.00001 -0.00003 -0.00020 -0.00007 -0.00027 + 42 7PY 0.00000 0.00050 0.00155 0.00301 0.00000 + 43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8PX 0.00003 0.00009 0.00056 0.00002 0.00219 + 45 8PY -0.00018 0.00245 -0.00311 0.00024 -0.00013 + 46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9PX 0.00000 -0.00009 -0.00004 0.00000 -0.00067 + 48 9PY 0.00005 0.00029 0.00087 -0.00013 0.00024 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 10D 0 -0.00001 -0.00020 -0.00039 -0.00031 -0.00001 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 -0.00001 -0.00032 -0.00063 -0.00051 -0.00002 + 54 10D-2 -0.00001 -0.00004 -0.00015 -0.00004 0.00037 + 55 11D 0 0.00005 -0.00051 0.00099 0.00023 0.00011 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00008 -0.00094 0.00150 0.00039 0.00006 + 59 11D-2 0.00002 0.00003 0.00038 0.00005 -0.00008 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.07688 -1.41403 -1.06569 -0.72116 -0.61182 + 1 1 O 1S 0.00000 -0.19959 0.07550 -0.04911 0.00000 + 2 2S 0.00000 0.41754 -0.17404 0.10351 0.00000 + 3 3S 0.00000 0.44451 -0.17099 0.24285 0.00000 + 4 4S 0.00000 0.07403 -0.02176 0.02903 0.00000 + 5 5PX 0.00000 -0.06126 0.06485 0.47239 0.00000 + 6 5PY 0.00000 -0.03917 -0.13292 -0.12350 0.00000 + 7 5PZ 0.00006 0.00000 0.00000 0.00000 0.54347 + 8 6PX 0.00000 0.01591 0.00731 0.25085 0.00000 + 9 6PY 0.00000 -0.09147 -0.07185 -0.09690 0.00000 + 10 6PZ -0.00005 0.00000 0.00000 0.00000 0.38054 + 11 7PX 0.00000 -0.00373 0.01058 0.03467 0.00000 + 12 7PY 0.00000 -0.01577 -0.00530 -0.00550 0.00000 + 13 7PZ 0.00011 0.00000 0.00000 0.00000 0.03884 + 14 8D 0 0.00000 -0.00741 -0.00155 0.00637 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00963 + 16 8D-1 -0.00003 0.00000 0.00000 0.00000 -0.00939 + 17 8D+2 0.00000 0.00051 -0.01276 -0.02152 0.00000 + 18 8D-2 0.00000 -0.00102 0.00308 -0.00142 0.00000 + 19 9D 0 0.00000 -0.00169 -0.01094 -0.01123 0.00000 + 20 9D+1 -0.00002 0.00000 0.00000 0.00000 -0.01494 + 21 9D-1 -0.00003 0.00000 0.00000 0.00000 -0.02506 + 22 9D+2 0.00000 -0.03855 -0.00044 -0.00970 0.00000 + 23 9D-2 0.00000 0.01104 -0.00012 -0.02301 0.00000 + 24 2 H 1S 0.00000 0.19801 -0.13902 -0.35061 0.00000 + 25 2S 0.00000 -0.00779 0.01494 -0.01173 0.00000 + 26 3S 0.00000 0.00711 0.00654 0.00681 0.00000 + 27 4PX 0.00000 0.03806 -0.02395 -0.04256 0.00000 + 28 4PY 0.00000 -0.00776 0.00278 0.00830 0.00000 + 29 4PZ -0.00001 0.00000 0.00000 0.00000 0.02009 + 30 5PX 0.00000 -0.00064 0.00547 0.02002 0.00000 + 31 5PY 0.00000 0.00294 -0.00031 -0.01068 0.00000 + 32 5PZ -0.00003 0.00000 0.00000 0.00000 0.00782 + 33 3 Cl 1S 0.00000 0.02729 0.07755 -0.01262 0.00000 + 34 2S 0.00000 -0.09119 -0.27491 0.05041 0.00000 + 35 3S 0.00000 0.16981 0.47876 -0.07290 0.00000 + 36 4S 0.00000 0.08085 0.49011 -0.14573 0.00000 + 37 5S 0.00000 -0.05472 -0.00154 -0.05053 0.00000 + 38 6PX 0.00000 0.00236 -0.00153 -0.06216 0.00000 + 39 6PY 0.00000 -0.04297 0.00661 -0.07150 0.00000 + 40 6PZ 0.99992 0.00000 0.00000 0.00000 -0.13179 + 41 7PX 0.00000 -0.00474 0.00420 0.14734 0.00000 + 42 7PY 0.00000 0.08379 -0.01697 0.16549 0.00000 + 43 7PZ -0.00027 0.00000 0.00000 0.00000 0.31874 + 44 8PX 0.00000 -0.00548 -0.00091 0.08175 0.00000 + 45 8PY 0.00000 -0.03773 -0.02293 0.03741 0.00000 + 46 8PZ 0.00202 0.00000 0.00000 0.00000 0.18515 + 47 9PX 0.00000 0.00227 -0.00195 -0.00541 0.00000 + 48 9PY 0.00000 -0.01370 -0.00463 -0.01187 0.00000 + 49 9PZ -0.00069 0.00000 0.00000 0.00000 -0.00097 + 50 10D 0 0.00000 -0.01389 -0.00166 -0.01414 0.00000 + 51 10D+1 -0.00002 0.00000 0.00000 0.00000 -0.00097 + 52 10D-1 0.00044 0.00000 0.00000 0.00000 0.03162 + 53 10D+2 0.00000 -0.02297 -0.00192 -0.02691 0.00000 + 54 10D-2 0.00000 -0.00310 0.00200 0.02401 0.00000 + 55 11D 0 0.00000 0.01205 0.00545 0.01151 0.00000 + 56 11D+1 0.00001 0.00000 0.00000 0.00000 -0.00289 + 57 11D-1 -0.00024 0.00000 0.00000 0.00000 -0.00479 + 58 11D+2 0.00000 0.02553 0.00951 0.00968 0.00000 + 59 11D-2 0.00000 -0.00217 -0.00071 0.00163 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.60190 -0.47136 -0.44726 0.03312 0.06588 + 1 1 O 1S -0.03848 0.02201 0.00000 0.03373 0.03891 + 2 2S 0.10965 -0.05195 0.00000 -0.07407 -0.09486 + 3 3S 0.11062 -0.10705 0.00000 -0.21367 -0.18108 + 4 4S 0.00322 -0.06005 0.00000 -0.67022 -1.50687 + 5 5PX 0.17665 -0.19784 0.00000 0.06527 0.01926 + 6 5PY 0.40842 -0.07018 0.00000 0.06000 0.24275 + 7 5PZ 0.00000 0.00000 -0.35995 0.00000 0.00000 + 8 6PX 0.11655 -0.11338 0.00000 0.11300 0.02886 + 9 6PY 0.35185 -0.06998 0.00000 0.03575 0.28999 + 10 6PZ 0.00000 0.00000 -0.27223 0.00000 0.00000 + 11 7PX -0.00276 -0.02252 0.00000 0.26615 -0.13388 + 12 7PY 0.04643 -0.00290 0.00000 -0.29165 0.91321 + 13 7PZ 0.00000 0.00000 -0.05997 0.00000 0.00000 + 14 8D 0 0.00873 -0.00527 0.00000 0.00156 -0.00240 + 15 8D+1 0.00000 0.00000 0.00666 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.00264 0.00000 0.00000 + 17 8D+2 0.00984 0.00516 0.00000 -0.00058 -0.00521 + 18 8D-2 -0.01076 -0.00507 0.00000 -0.00295 -0.00449 + 19 9D 0 0.02316 -0.00072 0.00000 -0.00263 0.00972 + 20 9D+1 0.00000 0.00000 0.00772 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00015 0.00000 0.00000 + 22 9D+2 0.03153 -0.01077 0.00000 -0.01195 0.02384 + 23 9D-2 -0.02726 -0.00353 0.00000 0.00056 -0.00615 + 24 2 H 1S -0.01499 0.14256 0.00000 0.03076 0.02327 + 25 2S -0.05597 0.07672 0.00000 0.52516 0.04750 + 26 3S -0.01682 0.00507 0.00000 1.71837 -1.06009 + 27 4PX 0.00165 0.01371 0.00000 -0.00764 -0.00199 + 28 4PY 0.01146 -0.00534 0.00000 0.00437 0.01369 + 29 4PZ 0.00000 0.00000 -0.01499 0.00000 0.00000 + 30 5PX -0.01641 0.00501 0.00000 0.12129 -0.01205 + 31 5PY 0.00597 -0.00669 0.00000 -0.01229 0.00045 + 32 5PZ 0.00000 0.00000 -0.00876 0.00000 0.00000 + 33 3 Cl 1S 0.01433 0.00033 0.00000 -0.00083 0.01827 + 34 2S -0.05713 0.00181 0.00000 -0.00908 -0.07101 + 35 3S 0.08485 0.00651 0.00000 -0.02390 0.11489 + 36 4S 0.20969 -0.01850 0.00000 0.11461 0.30673 + 37 5S 0.09947 -0.01158 0.00000 -0.80676 1.87903 + 38 6PX -0.05978 -0.25786 0.00000 -0.00666 0.00639 + 39 6PY 0.16580 -0.02407 0.00000 -0.05259 -0.09885 + 40 6PZ 0.00000 0.00000 -0.23889 0.00000 0.00000 + 41 7PX 0.14418 0.63777 0.00000 0.01755 -0.01795 + 42 7PY -0.38499 0.05773 0.00000 0.13127 0.24173 + 43 7PZ 0.00000 0.00000 0.59422 0.00000 0.00000 + 44 8PX 0.08609 0.46010 0.00000 0.01525 -0.00341 + 45 8PY -0.14303 0.01629 0.00000 0.09070 0.42959 + 46 8PZ 0.00000 0.00000 0.43690 0.00000 0.00000 + 47 9PX 0.00186 0.03936 0.00000 0.03792 -0.01931 + 48 9PY 0.01706 0.00326 0.00000 -0.16122 1.51650 + 49 9PZ 0.00000 0.00000 0.04664 0.00000 0.00000 + 50 10D 0 0.02788 -0.00273 0.00000 0.01021 0.03428 + 51 10D+1 0.00000 0.00000 -0.00072 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 -0.01776 0.00000 0.00000 + 53 10D+2 0.04675 -0.00491 0.00000 0.02348 0.06003 + 54 10D-2 0.01328 -0.00620 0.00000 0.00370 -0.00192 + 55 11D 0 -0.00891 0.00732 0.00000 0.02799 -0.01418 + 56 11D+1 0.00000 0.00000 -0.00388 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 -0.01267 0.00000 0.00000 + 58 11D+2 -0.02025 0.00412 0.00000 0.04315 -0.02141 + 59 11D-2 -0.00010 -0.00588 0.00000 0.00692 0.00885 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.13443 0.13811 0.16515 0.18871 0.20343 + 1 1 O 1S 0.00427 0.00000 0.04191 -0.01459 0.00082 + 2 2S -0.00657 0.00000 -0.10642 -0.00670 -0.03668 + 3 3S -0.05119 0.00000 -0.13334 0.33477 0.20284 + 4 4S -0.58353 0.00000 3.43545 3.99520 1.03428 + 5 5PX -0.04575 0.00000 0.06495 0.09249 0.16118 + 6 5PY -0.02458 0.00000 0.25420 -0.02723 -0.12751 + 7 5PZ 0.00000 -0.03236 0.00000 0.00000 0.00000 + 8 6PX -0.01775 0.00000 -0.12862 -0.06531 0.05008 + 9 6PY -0.00045 0.00000 0.29452 -0.05937 0.02976 + 10 6PZ 0.00000 -0.03090 0.00000 0.00000 0.00000 + 11 7PX -0.19043 0.00000 -0.67076 -1.93004 -1.21107 + 12 7PY 0.53350 0.00000 -0.32713 -0.64532 -0.22379 + 13 7PZ 0.00000 -0.23212 0.00000 0.00000 0.00000 + 14 8D 0 -0.00102 0.00000 0.00044 0.00448 0.00584 + 15 8D+1 0.00000 0.00004 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00370 0.00000 0.00000 0.00000 + 17 8D+2 -0.00071 0.00000 -0.00074 -0.00846 0.00886 + 18 8D-2 0.00823 0.00000 -0.00545 -0.00361 -0.00509 + 19 9D 0 0.00694 0.00000 -0.03546 -0.04593 -0.00655 + 20 9D+1 0.00000 0.00212 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.00123 0.00000 0.00000 0.00000 + 22 9D+2 0.00363 0.00000 -0.00542 0.03370 0.03353 + 23 9D-2 -0.01517 0.00000 -0.02892 -0.00237 0.00553 + 24 2 H 1S -0.01660 0.00000 0.00480 -0.04693 0.05194 + 25 2S 0.11947 0.00000 -1.41317 -2.20287 -1.33815 + 26 3S 0.21596 0.00000 -0.58961 0.40086 -1.18244 + 27 4PX 0.00642 0.00000 -0.02191 -0.03300 -0.03834 + 28 4PY 0.00254 0.00000 0.01181 0.01549 -0.00701 + 29 4PZ 0.00000 0.00119 0.00000 0.00000 0.00000 + 30 5PX 0.06746 0.00000 -0.53386 -0.38695 -0.65366 + 31 5PY -0.21482 0.00000 0.20545 0.16640 0.25855 + 32 5PZ 0.00000 0.03371 0.00000 0.00000 0.00000 + 33 3 Cl 1S -0.00367 0.00000 0.00638 0.01063 -0.01681 + 34 2S 0.01269 0.00000 -0.00031 -0.07804 0.10180 + 35 3S -0.02527 0.00000 0.07638 0.01321 -0.05298 + 36 4S -0.03902 0.00000 -0.18953 0.66393 -0.92869 + 37 5S 0.60873 0.00000 -0.84586 -3.23321 1.77422 + 38 6PX 0.05757 0.00000 -0.00092 0.01251 0.00169 + 39 6PY -0.00371 0.00000 -0.14771 0.01928 0.05929 + 40 6PZ 0.00000 0.06185 0.00000 0.00000 0.00000 + 41 7PX -0.12439 0.00000 0.00643 -0.03463 -0.00010 + 42 7PY 0.00449 0.00000 0.35928 -0.02232 -0.15698 + 43 7PZ 0.00000 -0.12944 0.00000 0.00000 0.00000 + 44 8PX -0.40047 0.00000 -0.04788 -0.02720 -0.04859 + 45 8PY 0.09193 0.00000 0.53153 -0.35599 -0.07142 + 46 8PZ 0.00000 -0.47136 0.00000 0.00000 0.00000 + 47 9PX 1.33655 0.00000 0.11846 0.95194 0.40276 + 48 9PY -0.00377 0.00000 -1.52210 -1.04836 0.94067 + 49 9PZ 0.00000 1.35535 0.00000 0.00000 0.00000 + 50 10D 0 -0.00667 0.00000 0.03036 -0.01148 0.01351 + 51 10D+1 0.00000 0.00059 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 -0.01753 0.00000 0.00000 0.00000 + 53 10D+2 -0.00272 0.00000 0.04549 -0.04115 0.01576 + 54 10D-2 -0.02883 0.00000 0.00538 -0.01759 0.00396 + 55 11D 0 0.01753 0.00000 0.03957 0.00478 -0.12571 + 56 11D+1 0.00000 -0.00489 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 -0.00083 0.00000 0.00000 0.00000 + 58 11D+2 -0.01083 0.00000 0.12245 0.03498 -0.12933 + 59 11D-2 0.03668 0.00000 -0.04362 0.02619 -0.02377 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.22023 0.22895 0.29419 0.36680 0.39021 + 1 1 O 1S 0.01811 0.00000 -0.02264 0.00000 0.02995 + 2 2S -0.06395 0.00000 0.05380 0.00000 -0.07893 + 3 3S 0.08576 0.00000 0.10876 0.00000 -0.18286 + 4 4S -0.38119 0.00000 -0.62144 0.00000 9.49017 + 5 5PX 0.05028 0.00000 -0.13010 0.00000 -0.08991 + 6 5PY -0.21357 0.00000 0.01731 0.00000 -0.05243 + 7 5PZ 0.00000 -0.16545 0.00000 -0.07466 0.00000 + 8 6PX -0.10112 0.00000 -0.25111 0.00000 -0.59049 + 9 6PY -0.09617 0.00000 0.10993 0.00000 -0.27913 + 10 6PZ 0.00000 -0.29750 0.00000 -0.34884 0.00000 + 11 7PX -0.17524 0.00000 -1.83367 0.00000 -0.85852 + 12 7PY 2.48197 0.00000 1.30361 0.00000 -2.42813 + 13 7PZ 0.00000 1.82216 0.00000 -0.79975 0.00000 + 14 8D 0 -0.01075 0.00000 0.00662 0.00000 0.01526 + 15 8D+1 0.00000 0.01284 0.00000 -0.02934 0.00000 + 16 8D-1 0.00000 0.00892 0.00000 0.00838 0.00000 + 17 8D+2 -0.00920 0.00000 -0.01585 0.00000 0.02243 + 18 8D-2 0.00893 0.00000 0.00113 0.00000 0.01021 + 19 9D 0 0.04442 0.00000 -0.00284 0.00000 -0.07690 + 20 9D+1 0.00000 -0.04262 0.00000 0.07743 0.00000 + 21 9D-1 0.00000 -0.02668 0.00000 -0.02990 0.00000 + 22 9D+2 0.09111 0.00000 0.08064 0.00000 -0.05320 + 23 9D-2 -0.04433 0.00000 0.01267 0.00000 -0.04471 + 24 2 H 1S -0.00520 0.00000 -0.18404 0.00000 -0.06017 + 25 2S -0.71179 0.00000 -2.29080 0.00000 -3.70978 + 26 3S -1.68523 0.00000 -0.78150 0.00000 0.38000 + 27 4PX -0.02698 0.00000 -0.02274 0.00000 -0.04853 + 28 4PY 0.00632 0.00000 0.01719 0.00000 0.00595 + 29 4PZ 0.00000 0.01070 0.00000 0.00681 0.00000 + 30 5PX -0.58333 0.00000 0.56051 0.00000 -0.62649 + 31 5PY -0.11160 0.00000 -0.00349 0.00000 0.10234 + 32 5PZ 0.00000 -0.26777 0.00000 1.37844 0.00000 + 33 3 Cl 1S -0.00851 0.00000 -0.00660 0.00000 0.00112 + 34 2S -0.00149 0.00000 0.05624 0.00000 0.04358 + 35 3S -0.10365 0.00000 0.00312 0.00000 0.07524 + 36 4S 0.16746 0.00000 -0.61328 0.00000 -0.50050 + 37 5S 3.11641 0.00000 3.29972 0.00000 -5.84616 + 38 6PX -0.01611 0.00000 -0.01348 0.00000 0.00386 + 39 6PY 0.03208 0.00000 -0.01979 0.00000 0.05127 + 40 6PZ 0.00000 -0.00638 0.00000 0.00106 0.00000 + 41 7PX 0.03498 0.00000 0.02538 0.00000 -0.00729 + 42 7PY -0.09558 0.00000 0.03996 0.00000 -0.10429 + 43 7PZ 0.00000 0.02693 0.00000 -0.00634 0.00000 + 44 8PX 0.10984 0.00000 0.20874 0.00000 -0.07092 + 45 8PY 0.38702 0.00000 0.35451 0.00000 -1.15784 + 46 8PZ 0.00000 -0.09350 0.00000 0.03929 0.00000 + 47 9PX -0.41357 0.00000 0.16366 0.00000 0.11712 + 48 9PY 0.54629 0.00000 1.16785 0.00000 -1.92707 + 49 9PZ 0.00000 -0.93356 0.00000 0.10336 0.00000 + 50 10D 0 -0.03671 0.00000 0.03922 0.00000 0.04074 + 51 10D+1 0.00000 0.00597 0.00000 -0.06651 0.00000 + 52 10D-1 0.00000 0.03028 0.00000 -0.00131 0.00000 + 53 10D+2 -0.05345 0.00000 -0.00469 0.00000 -0.01238 + 54 10D-2 0.00040 0.00000 -0.02135 0.00000 0.00938 + 55 11D 0 -0.09084 0.00000 0.06722 0.00000 0.26597 + 56 11D+1 0.00000 -0.00295 0.00000 -0.35547 0.00000 + 57 11D-1 0.00000 -0.08498 0.00000 -0.01847 0.00000 + 58 11D+2 -0.14896 0.00000 -0.15645 0.00000 0.04988 + 59 11D-2 0.01040 0.00000 0.00171 0.00000 -0.09887 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.40893 0.50855 0.51188 0.53373 0.59544 + 1 1 O 1S 0.01189 0.00689 0.00000 0.00000 0.03023 + 2 2S -0.01600 -0.00968 0.00000 0.00000 -0.00015 + 3 3S -0.10136 -0.12388 0.00000 0.00000 -0.77664 + 4 4S -0.62694 3.45271 0.00000 0.00000 -1.02450 + 5 5PX -0.03777 -0.11165 0.00000 0.00000 0.09613 + 6 5PY -0.07517 -0.04238 0.00000 0.00000 -0.04398 + 7 5PZ 0.00000 0.00000 -0.01688 -0.14633 0.00000 + 8 6PX -0.14734 -0.32519 0.00000 0.00000 0.35782 + 9 6PY -0.18299 -0.17964 0.00000 0.00000 -0.33246 + 10 6PZ 0.00000 0.00000 -0.15051 -0.31158 0.00000 + 11 7PX 0.50005 -1.13960 0.00000 0.00000 1.12367 + 12 7PY -0.99995 -0.79041 0.00000 0.00000 -1.40340 + 13 7PZ 0.00000 0.00000 -0.55822 -0.60896 0.00000 + 14 8D 0 -0.00679 0.00215 0.00000 0.00000 0.00759 + 15 8D+1 0.00000 0.00000 -0.01228 -0.00100 0.00000 + 16 8D-1 0.00000 0.00000 0.01118 -0.02291 0.00000 + 17 8D+2 -0.01107 0.00396 0.00000 0.00000 -0.01546 + 18 8D-2 -0.03227 -0.00903 0.00000 0.00000 0.01036 + 19 9D 0 0.03124 -0.05496 0.00000 0.00000 -0.00999 + 20 9D+1 0.00000 0.00000 0.07015 0.02548 0.00000 + 21 9D-1 0.00000 0.00000 -0.00253 -0.01846 0.00000 + 22 9D+2 0.07130 0.02020 0.00000 0.00000 -0.08449 + 23 9D-2 0.07991 0.01124 0.00000 0.00000 0.08125 + 24 2 H 1S 0.06586 -0.03163 0.00000 0.00000 -0.07778 + 25 2S 0.37217 -2.12135 0.00000 0.00000 2.13313 + 26 3S 0.06445 -0.00573 0.00000 0.00000 0.37287 + 27 4PX -0.00221 -0.01084 0.00000 0.00000 0.02740 + 28 4PY 0.01048 0.00631 0.00000 0.00000 -0.02594 + 29 4PZ 0.00000 0.00000 0.00244 -0.00291 0.00000 + 30 5PX 0.09909 0.18197 0.00000 0.00000 0.95638 + 31 5PY 1.55993 0.33894 0.00000 0.00000 1.12169 + 32 5PZ 0.00000 0.00000 1.01106 0.32026 0.00000 + 33 3 Cl 1S 0.00110 -0.00244 0.00000 0.00000 0.00200 + 34 2S -0.01123 0.03031 0.00000 0.00000 0.02337 + 35 3S -0.00207 0.01309 0.00000 0.00000 0.05692 + 36 4S -0.00622 -0.38202 0.00000 0.00000 -0.35239 + 37 5S 0.18347 -1.40322 0.00000 0.00000 -0.61820 + 38 6PX 0.02976 0.00187 0.00000 0.00000 0.05528 + 39 6PY -0.00858 0.01437 0.00000 0.00000 -0.01608 + 40 6PZ 0.00000 0.00000 0.00175 -0.01428 0.00000 + 41 7PX -0.07113 -0.00514 0.00000 0.00000 -0.19075 + 42 7PY 0.01594 -0.03138 0.00000 0.00000 0.05474 + 43 7PZ 0.00000 0.00000 -0.00681 0.04727 0.00000 + 44 8PX -0.29610 -0.00369 0.00000 0.00000 -0.01764 + 45 8PY 0.30796 -0.36532 0.00000 0.00000 -0.25322 + 46 8PZ 0.00000 0.00000 0.02243 0.00277 0.00000 + 47 9PX -0.20930 0.24039 0.00000 0.00000 -0.64656 + 48 9PY 0.21439 -0.37835 0.00000 0.00000 0.08175 + 49 9PZ 0.00000 0.00000 0.03812 0.39892 0.00000 + 50 10D 0 0.03505 -0.10509 0.00000 0.00000 -0.04059 + 51 10D+1 0.00000 0.00000 0.12419 0.03707 0.00000 + 52 10D-1 0.00000 0.00000 -0.04454 0.16160 0.00000 + 53 10D+2 -0.04187 0.06468 0.00000 0.00000 -0.00858 + 54 10D-2 0.11351 0.06034 0.00000 0.00000 -0.14271 + 55 11D 0 0.05994 -0.69813 0.00000 0.00000 -0.27187 + 56 11D+1 0.00000 0.00000 0.83445 0.23498 0.00000 + 57 11D-1 0.00000 0.00000 -0.28245 0.98564 0.00000 + 58 11D+2 -0.24842 0.49465 0.00000 0.00000 0.01488 + 59 11D-2 0.21403 0.28731 0.00000 0.00000 -0.92329 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.63268 0.67705 0.86148 0.89392 0.95777 + 1 1 O 1S 0.07633 0.04828 -0.01565 0.00000 -0.00800 + 2 2S -0.02048 -0.05628 0.12327 0.00000 -0.03862 + 3 3S -1.99573 -0.89344 -0.40749 0.00000 0.12007 + 4 4S -5.74640 -1.09088 -2.02154 0.00000 -0.24048 + 5 5PX 0.25474 -0.02778 -0.14613 0.00000 -0.06359 + 6 5PY -0.08339 0.22220 -0.03944 0.00000 0.02332 + 7 5PZ 0.00000 0.00000 0.00000 -0.07331 0.00000 + 8 6PX 0.96175 -0.02532 0.51414 0.00000 0.19894 + 9 6PY -0.62428 0.79168 -0.76286 0.00000 -0.86484 + 10 6PZ 0.00000 0.00000 0.00000 -0.12342 0.00000 + 11 7PX 1.08515 -0.28803 1.58429 0.00000 0.52949 + 12 7PY 0.18549 0.15883 -0.82080 0.00000 -0.21298 + 13 7PZ 0.00000 0.00000 0.00000 0.01039 0.00000 + 14 8D 0 0.01162 -0.00265 0.02831 0.00000 0.00933 + 15 8D+1 0.00000 0.00000 0.00000 0.00087 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.01109 0.00000 + 17 8D+2 0.00560 -0.00801 -0.02599 0.00000 0.00166 + 18 8D-2 -0.00580 -0.00353 0.02469 0.00000 -0.00957 + 19 9D 0 -0.07469 -0.01019 0.27451 0.00000 -0.04689 + 20 9D+1 0.00000 0.00000 0.00000 0.02794 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.04783 0.00000 + 22 9D+2 -0.02568 -0.07836 -0.69209 0.00000 -0.42566 + 23 9D-2 -0.04759 -0.01571 0.10856 0.00000 0.12141 + 24 2 H 1S 0.31110 -0.01223 -0.52372 0.00000 -0.07589 + 25 2S 6.87454 -0.12467 5.11005 0.00000 2.91570 + 26 3S 0.97896 -0.18499 0.60097 0.00000 0.36104 + 27 4PX -0.01151 0.01006 0.25217 0.00000 0.08365 + 28 4PY 0.02460 0.01782 -0.04602 0.00000 0.06816 + 29 4PZ 0.00000 0.00000 0.00000 0.00447 0.00000 + 30 5PX 3.08935 0.02126 0.80347 0.00000 0.73021 + 31 5PY -1.33063 -0.35919 -0.43294 0.00000 -1.14250 + 32 5PZ 0.00000 0.00000 0.00000 -0.01682 0.00000 + 33 3 Cl 1S -0.00534 0.01466 -0.00116 0.00000 -0.02654 + 34 2S 0.05067 -0.02198 0.07851 0.00000 0.03332 + 35 3S 0.00436 0.14988 0.09217 0.00000 -0.29462 + 36 4S -0.29872 -0.16113 -0.56916 0.00000 -0.17277 + 37 5S -0.03089 1.51741 -1.75644 0.00000 -2.02535 + 38 6PX -0.03757 -0.02394 -0.13407 0.00000 0.22621 + 39 6PY 0.02087 -0.14507 -0.00381 0.00000 -0.11806 + 40 6PZ 0.00000 0.00000 0.00000 0.30117 0.00000 + 41 7PX 0.12301 0.08635 0.54159 0.00000 -0.99559 + 42 7PY -0.04711 0.47182 0.05342 0.00000 0.55123 + 43 7PZ 0.00000 0.00000 0.00000 -1.27317 0.00000 + 44 8PX 0.24940 0.00142 -0.49247 0.00000 1.62878 + 45 8PY -0.87206 0.33483 -1.41659 0.00000 -2.29870 + 46 8PZ 0.00000 0.00000 0.00000 1.63609 0.00000 + 47 9PX 0.13604 0.15582 0.13297 0.00000 -0.33610 + 48 9PY 0.17316 0.82386 -0.44006 0.00000 -0.28834 + 49 9PZ 0.00000 0.00000 0.00000 -0.60294 0.00000 + 50 10D 0 0.00138 -0.04662 0.02636 0.00000 0.07112 + 51 10D+1 0.00000 0.00000 0.00000 0.00436 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00316 0.00000 + 53 10D+2 -0.00255 -0.07155 -0.00675 0.00000 0.03469 + 54 10D-2 0.02696 0.02501 -0.03546 0.00000 0.08745 + 55 11D 0 0.38085 -0.66353 0.37215 0.00000 0.50407 + 56 11D+1 0.00000 0.00000 0.00000 -0.00706 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.10815 0.00000 + 58 11D+2 0.28539 -1.16049 0.62731 0.00000 0.68132 + 59 11D-2 0.45391 0.19910 0.30392 0.00000 0.47964 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.97846 1.09964 1.13064 1.13587 1.15958 + 1 1 O 1S -0.02919 0.00000 0.00080 -0.02511 0.00000 + 2 2S -0.12518 0.00000 -0.02415 0.03049 0.00000 + 3 3S 1.23817 0.00000 0.16184 0.77854 0.00000 + 4 4S 6.10997 0.00000 -0.49964 3.30597 0.00000 + 5 5PX 0.02265 0.00000 0.07685 0.09210 0.00000 + 6 5PY -0.05095 0.00000 0.29591 -0.04124 0.00000 + 7 5PZ 0.00000 -0.14620 0.00000 0.00000 -0.16876 + 8 6PX -0.03779 0.00000 -0.16426 -0.07257 0.00000 + 9 6PY -1.07673 0.00000 0.05261 -0.17244 0.00000 + 10 6PZ 0.00000 -0.03958 0.00000 0.00000 0.04290 + 11 7PX -0.63759 0.00000 0.12767 -0.05372 0.00000 + 12 7PY -2.01358 0.00000 0.37772 -0.30412 0.00000 + 13 7PZ 0.00000 -0.81236 0.00000 0.00000 -0.22494 + 14 8D 0 -0.00256 0.00000 -0.01299 -0.01817 0.00000 + 15 8D+1 0.00000 -0.01434 0.00000 0.00000 0.00516 + 16 8D-1 0.00000 -0.00785 0.00000 0.00000 -0.01586 + 17 8D+2 0.02087 0.00000 -0.00260 0.01614 0.00000 + 18 8D-2 -0.00151 0.00000 0.00192 0.00489 0.00000 + 19 9D 0 -0.65687 0.00000 0.70718 0.16483 0.00000 + 20 9D+1 0.00000 1.08549 0.00000 0.00000 -0.50273 + 21 9D-1 0.00000 0.43261 0.00000 0.00000 1.16097 + 22 9D+2 -0.28230 0.00000 0.60803 -0.32206 0.00000 + 23 9D-2 -0.02021 0.00000 -0.06811 -1.16979 0.00000 + 24 2 H 1S 0.30462 0.00000 0.04444 0.19702 0.00000 + 25 2S -2.28323 0.00000 -0.92041 -2.47474 0.00000 + 26 3S 0.58621 0.00000 -0.01642 -0.09714 0.00000 + 27 4PX -0.08279 0.00000 -0.02298 -0.08219 0.00000 + 28 4PY 0.03180 0.00000 0.01762 0.06697 0.00000 + 29 4PZ 0.00000 -0.03754 0.00000 0.00000 0.03011 + 30 5PX -0.25046 0.00000 -0.44288 -0.83242 0.00000 + 31 5PY 0.24957 0.00000 0.61553 -0.09298 0.00000 + 32 5PZ 0.00000 0.77795 0.00000 0.00000 -0.56231 + 33 3 Cl 1S -0.01698 0.00000 -0.05225 0.02364 0.00000 + 34 2S 0.08066 0.00000 -0.23494 0.10071 0.00000 + 35 3S -0.10866 0.00000 -0.99147 0.44202 0.00000 + 36 4S -0.76976 0.00000 2.20016 -0.85175 0.00000 + 37 5S -4.66634 0.00000 0.18265 -1.09844 0.00000 + 38 6PX -0.12021 0.00000 -0.04762 0.01175 0.00000 + 39 6PY -0.16097 0.00000 -0.12535 -0.01308 0.00000 + 40 6PZ 0.00000 -0.01363 0.00000 0.00000 -0.01012 + 41 7PX 0.52982 0.00000 0.22471 0.00897 0.00000 + 42 7PY 0.74667 0.00000 0.55778 0.07477 0.00000 + 43 7PZ 0.00000 0.04142 0.00000 0.00000 -0.01033 + 44 8PX -0.82675 0.00000 -0.49777 -0.65307 0.00000 + 45 8PY -2.95891 0.00000 0.37524 -0.60117 0.00000 + 46 8PZ 0.00000 0.15858 0.00000 0.00000 0.58700 + 47 9PX 0.43191 0.00000 -0.02278 -0.05829 0.00000 + 48 9PY -0.95334 0.00000 0.23998 -0.41615 0.00000 + 49 9PZ 0.00000 0.24505 0.00000 0.00000 0.13504 + 50 10D 0 0.02016 0.00000 0.11068 -0.04268 0.00000 + 51 10D+1 0.00000 0.02915 0.00000 0.00000 -0.07976 + 52 10D-1 0.00000 -0.06919 0.00000 0.00000 -0.31325 + 53 10D+2 0.05205 0.00000 0.30565 -0.01320 0.00000 + 54 10D-2 -0.01498 0.00000 -0.12090 0.34268 0.00000 + 55 11D 0 0.53804 0.00000 -0.35722 0.07284 0.00000 + 56 11D+1 0.00000 -0.17562 0.00000 0.00000 0.08281 + 57 11D-1 0.00000 0.30245 0.00000 0.00000 0.97752 + 58 11D+2 0.86204 0.00000 -0.42664 0.27564 0.00000 + 59 11D-2 -0.20383 0.00000 -0.17805 -1.04325 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.29032 1.36615 1.39086 1.39943 1.40583 + 1 1 O 1S -0.03350 0.00000 -0.00361 0.00000 0.00804 + 2 2S -0.06537 0.00000 -0.01045 0.00000 -0.09691 + 3 3S 1.34309 0.00000 0.08903 0.00000 0.66562 + 4 4S 2.78885 0.00000 0.57547 0.00000 2.70809 + 5 5PX 0.41827 0.00000 -0.03873 0.00000 0.29644 + 6 5PY -0.03754 0.00000 -0.05858 0.00000 0.25385 + 7 5PZ 0.00000 -0.46947 0.00000 -0.31956 0.00000 + 8 6PX -0.96099 0.00000 0.13831 0.00000 -1.00276 + 9 6PY -0.71836 0.00000 -0.20535 0.00000 0.25748 + 10 6PZ 0.00000 0.83712 0.00000 0.64150 0.00000 + 11 7PX -0.54858 0.00000 -0.37517 0.00000 -0.49102 + 12 7PY -0.31286 0.00000 -0.11142 0.00000 0.04678 + 13 7PZ 0.00000 -0.05622 0.00000 0.19342 0.00000 + 14 8D 0 -0.04318 0.00000 -0.00563 0.00000 -0.03347 + 15 8D+1 0.00000 0.00347 0.00000 -0.00171 0.00000 + 16 8D-1 0.00000 -0.01380 0.00000 -0.01447 0.00000 + 17 8D+2 0.04597 0.00000 0.01379 0.00000 -0.01950 + 18 8D-2 -0.03010 0.00000 0.00004 0.00000 -0.00707 + 19 9D 0 0.30474 0.00000 0.11814 0.00000 0.05859 + 20 9D+1 0.00000 -0.12012 0.00000 -0.15101 0.00000 + 21 9D-1 0.00000 -0.01994 0.00000 0.15839 0.00000 + 22 9D+2 -0.28880 0.00000 0.00961 0.00000 -0.04680 + 23 9D-2 0.49982 0.00000 0.01732 0.00000 -0.16081 + 24 2 H 1S 0.41638 0.00000 0.20033 0.00000 -0.04560 + 25 2S -2.03738 0.00000 -0.56148 0.00000 -2.60515 + 26 3S -0.21343 0.00000 -0.11915 0.00000 0.03293 + 27 4PX -0.33604 0.00000 0.00798 0.00000 -0.18954 + 28 4PY 0.15025 0.00000 0.02305 0.00000 0.09585 + 29 4PZ 0.00000 -0.03719 0.00000 -0.01632 0.00000 + 30 5PX -0.42066 0.00000 0.11552 0.00000 -0.84811 + 31 5PY -0.05163 0.00000 0.11005 0.00000 0.01501 + 32 5PZ 0.00000 -0.06565 0.00000 -0.39605 0.00000 + 33 3 Cl 1S 0.08067 0.00000 0.03095 0.00000 -0.05978 + 34 2S 0.33332 0.00000 0.11846 0.00000 -0.21887 + 35 3S 1.50080 0.00000 0.56428 0.00000 -1.07622 + 36 4S -2.60283 0.00000 -0.94090 0.00000 1.71653 + 37 5S -0.51276 0.00000 0.19958 0.00000 -1.34476 + 38 6PX 0.00410 0.00000 -0.00286 0.00000 -0.00137 + 39 6PY -0.05621 0.00000 -0.02679 0.00000 0.04023 + 40 6PZ 0.00000 -0.00355 0.00000 -0.00449 0.00000 + 41 7PX -0.04973 0.00000 0.01790 0.00000 0.00209 + 42 7PY 0.31299 0.00000 0.13975 0.00000 -0.19850 + 43 7PZ 0.00000 0.03596 0.00000 0.02664 0.00000 + 44 8PX 0.39182 0.00000 -0.05307 0.00000 -0.02466 + 45 8PY -1.44695 0.00000 -0.36312 0.00000 0.47271 + 46 8PZ 0.00000 -0.19552 0.00000 -0.06350 0.00000 + 47 9PX 0.05170 0.00000 0.06123 0.00000 0.15475 + 48 9PY -0.14605 0.00000 0.12290 0.00000 -0.61383 + 49 9PZ 0.00000 -0.00791 0.00000 -0.08169 0.00000 + 50 10D 0 -0.16030 0.00000 1.09923 0.00000 -0.18897 + 51 10D+1 0.00000 -0.80717 0.00000 0.93219 0.00000 + 52 10D-1 0.00000 0.72939 0.00000 0.70243 0.00000 + 53 10D+2 0.10966 0.00000 -0.47110 0.00000 -0.75813 + 54 10D-2 -0.23083 0.00000 -0.10090 0.00000 -0.56399 + 55 11D 0 0.32327 0.00000 -0.75578 0.00000 0.01012 + 56 11D+1 0.00000 0.56489 0.00000 -0.67309 0.00000 + 57 11D-1 0.00000 -0.75922 0.00000 -0.58444 0.00000 + 58 11D+2 0.56913 0.00000 0.46251 0.00000 0.41748 + 59 11D-2 0.59772 0.00000 0.01327 0.00000 0.46132 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 1.48591 1.51828 1.53407 1.65951 2.03889 + 1 1 O 1S 0.01864 0.00000 -0.00955 -0.04204 0.00000 + 2 2S -0.21310 0.00000 0.13278 0.61218 0.00000 + 3 3S 0.58429 0.00000 -0.46275 -0.75385 0.00000 + 4 4S -0.58213 0.00000 -2.09468 2.87004 0.00000 + 5 5PX -0.16930 0.00000 -0.26011 0.48963 0.00000 + 6 5PY 0.34007 0.00000 0.24189 0.54566 0.00000 + 7 5PZ 0.00000 -0.77532 0.00000 0.00000 0.01895 + 8 6PX 0.62618 0.00000 0.78257 -1.16929 0.00000 + 9 6PY -0.85028 0.00000 -1.39192 -1.25708 0.00000 + 10 6PZ 0.00000 1.27635 0.00000 0.00000 -0.57296 + 11 7PX 0.42549 0.00000 0.46936 0.20589 0.00000 + 12 7PY -0.21739 0.00000 0.25668 -0.99951 0.00000 + 13 7PZ 0.00000 -0.19484 0.00000 0.00000 0.19792 + 14 8D 0 -0.02995 0.00000 0.02452 0.02848 0.00000 + 15 8D+1 0.00000 -0.00227 0.00000 0.00000 -0.06780 + 16 8D-1 0.00000 0.01684 0.00000 0.00000 0.02182 + 17 8D+2 -0.04514 0.00000 -0.06496 -0.01165 0.00000 + 18 8D-2 -0.01062 0.00000 0.02708 0.02484 0.00000 + 19 9D 0 0.36009 0.00000 -0.29295 -0.65331 0.00000 + 20 9D+1 0.00000 -0.09820 0.00000 0.00000 0.78430 + 21 9D-1 0.00000 -0.56150 0.00000 0.00000 -0.11881 + 22 9D+2 0.33950 0.00000 0.40461 0.05308 0.00000 + 23 9D-2 0.32713 0.00000 -0.30734 -0.05682 0.00000 + 24 2 H 1S 0.22472 0.00000 -0.57267 -0.88252 0.00000 + 25 2S 1.11028 0.00000 4.50935 0.18406 0.00000 + 26 3S 0.14340 0.00000 0.12911 0.05685 0.00000 + 27 4PX 0.03450 0.00000 0.37827 0.03257 0.00000 + 28 4PY -0.06104 0.00000 0.12511 -0.20721 0.00000 + 29 4PZ 0.00000 0.05369 0.00000 0.00000 1.37410 + 30 5PX 0.38846 0.00000 1.48282 0.40436 0.00000 + 31 5PY 0.47852 0.00000 -1.09085 0.32793 0.00000 + 32 5PZ 0.00000 -0.32499 0.00000 0.00000 -0.18664 + 33 3 Cl 1S 0.02068 0.00000 0.06550 0.01194 0.00000 + 34 2S 0.09557 0.00000 0.32821 0.11940 0.00000 + 35 3S 0.40255 0.00000 1.30347 0.31335 0.00000 + 36 4S -0.45042 0.00000 -2.33876 -1.26995 0.00000 + 37 5S -0.47897 0.00000 -0.21328 -1.78401 0.00000 + 38 6PX -0.02073 0.00000 0.03300 -0.00548 0.00000 + 39 6PY -0.05394 0.00000 -0.05157 0.03181 0.00000 + 40 6PZ 0.00000 -0.00050 0.00000 0.00000 -0.00267 + 41 7PX 0.10188 0.00000 -0.16057 0.00570 0.00000 + 42 7PY 0.31657 0.00000 0.33637 -0.16085 0.00000 + 43 7PZ 0.00000 0.04623 0.00000 0.00000 0.00138 + 44 8PX -0.17637 0.00000 0.39796 0.12780 0.00000 + 45 8PY -0.79987 0.00000 -1.94442 -0.95880 0.00000 + 46 8PZ 0.00000 -0.49648 0.00000 0.00000 0.05831 + 47 9PX -0.17222 0.00000 0.10040 -0.18886 0.00000 + 48 9PY -0.15796 0.00000 -0.02876 -0.52676 0.00000 + 49 9PZ 0.00000 0.21201 0.00000 0.00000 -0.07026 + 50 10D 0 -0.37672 0.00000 -0.28394 0.22886 0.00000 + 51 10D+1 0.00000 0.13115 0.00000 0.00000 0.00207 + 52 10D-1 0.00000 -0.68550 0.00000 0.00000 0.07797 + 53 10D+2 -0.77550 0.00000 -0.11945 0.15797 0.00000 + 54 10D-2 0.69259 0.00000 -0.69755 0.32912 0.00000 + 55 11D 0 0.45478 0.00000 0.81521 0.01674 0.00000 + 56 11D+1 0.00000 -0.11926 0.00000 0.00000 -0.13484 + 57 11D-1 0.00000 -0.01213 0.00000 0.00000 0.00688 + 58 11D+2 0.97786 0.00000 0.73498 0.12387 0.00000 + 59 11D-2 -0.61444 0.00000 0.67353 -0.09932 0.00000 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 2.17721 2.40560 2.66043 2.82563 3.62700 + 1 1 O 1S -0.00085 -0.00626 -0.01354 -0.09139 0.00000 + 2 2S 0.24066 0.53185 1.22270 -1.77697 0.00000 + 3 3S -0.49367 -1.01522 -1.07401 5.32834 0.00000 + 4 4S -0.27115 -1.23029 -0.01106 4.23153 0.00000 + 5 5PX 0.26443 -0.62059 -0.36336 -0.11232 0.00000 + 6 5PY -0.25654 0.62134 -0.42617 0.15956 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.04189 + 8 6PX -1.02455 1.36876 -1.14749 -2.33163 0.00000 + 9 6PY 0.62232 -2.36162 2.76174 -0.36021 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.19792 + 11 7PX -0.25966 0.33015 -0.42298 -1.01637 0.00000 + 12 7PY 0.53382 -0.29610 0.41879 -0.13413 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.29151 + 14 8D 0 0.01167 -0.02911 0.10734 0.17454 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.84340 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.85416 + 17 8D+2 -0.07476 0.01593 -0.10895 -0.24915 0.00000 + 18 8D-2 -0.01088 -0.02830 0.09592 0.11044 0.00000 + 19 9D 0 -0.05937 -0.18038 0.10027 -0.78324 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.49760 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.58483 + 22 9D+2 0.90630 -1.01362 1.35853 0.70575 0.00000 + 23 9D-2 0.82881 0.56010 -0.54196 -0.46260 0.00000 + 24 2 H 1S -0.68400 0.88356 -1.42352 -2.17662 0.00000 + 25 2S -0.54283 2.99641 -2.07733 -4.79456 0.00000 + 26 3S -0.18501 0.29492 -0.09026 -0.30172 0.00000 + 27 4PX 0.34924 -0.51767 -1.05017 -0.87416 0.00000 + 28 4PY 1.24451 0.67992 -0.15734 0.24470 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.06603 + 30 5PX -0.15933 1.48321 -0.34846 -1.37306 0.00000 + 31 5PY -0.24741 -0.40852 0.23717 0.30601 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 -0.26148 + 33 3 Cl 1S -0.01055 0.00294 -0.01601 0.01632 0.00000 + 34 2S -0.09897 0.17278 -0.28030 0.19038 0.00000 + 35 3S -0.26548 0.25967 -0.57611 0.47703 0.00000 + 36 4S 1.00241 -1.96977 2.70929 -1.24941 0.00000 + 37 5S 0.71511 -0.37307 0.85406 -0.73616 0.00000 + 38 6PX -0.02983 -0.00400 0.00030 -0.01239 0.00000 + 39 6PY -0.01779 0.11672 -0.11949 0.04606 0.00000 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00229 + 41 7PX 0.10199 0.01932 0.00570 0.05407 0.00000 + 42 7PY 0.11259 -0.62626 0.60788 -0.10331 0.00000 + 43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00971 + 44 8PX 0.38989 0.17393 -0.16155 -0.12620 0.00000 + 45 8PY 0.91142 -1.33901 2.11003 -0.92968 0.00000 + 46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.20826 + 47 9PX -0.00136 -0.00447 0.02182 0.11148 0.00000 + 48 9PY 0.10179 0.05457 0.09196 -0.18736 0.00000 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.07689 + 50 10D 0 -0.01558 0.24534 -0.24328 0.19069 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00346 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00266 + 53 10D+2 -0.14234 0.41197 -0.46918 0.23316 0.00000 + 54 10D-2 0.34949 0.01621 -0.00398 0.10821 0.00000 + 55 11D 0 -0.22429 0.12036 -0.38673 0.16633 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.03370 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 -0.20945 + 58 11D+2 -0.32136 0.32521 -0.66322 0.31125 0.00000 + 59 11D-2 0.17387 0.09213 -0.14252 -0.12716 0.00000 + 56 57 58 59 + V V V V + Eigenvalues -- 3.63824 3.65612 3.70098 4.13377 + 1 1 O 1S 0.00416 0.00000 -0.00615 -0.06254 + 2 2S 0.04676 0.00000 -0.15730 -0.44779 + 3 3S -0.30233 0.00000 0.32013 2.69612 + 4 4S 0.46211 0.00000 1.50924 2.00407 + 5 5PX 0.03604 0.00000 -0.02347 -0.29883 + 6 5PY 0.08291 0.00000 0.13073 0.06293 + 7 5PZ 0.00000 -0.00784 0.00000 0.00000 + 8 6PX 0.05148 0.00000 0.19274 -1.78954 + 9 6PY -0.49054 0.00000 -0.73181 0.37942 + 10 6PZ 0.00000 0.06300 0.00000 0.00000 + 11 7PX -0.08906 0.00000 -0.00766 -0.34157 + 12 7PY -0.47773 0.00000 -0.42938 -0.16364 + 13 7PZ 0.00000 -0.11427 0.00000 0.00000 + 14 8D 0 0.85918 0.00000 0.59510 -0.62476 + 15 8D+1 0.00000 -0.85504 0.00000 0.00000 + 16 8D-1 0.00000 0.85640 0.00000 0.00000 + 17 8D+2 0.10710 0.00000 0.81447 0.97782 + 18 8D-2 -0.84424 0.00000 0.71362 -0.55658 + 19 9D 0 -0.53161 0.00000 -0.47318 -0.04373 + 20 9D+1 0.00000 0.49233 0.00000 0.00000 + 21 9D-1 0.00000 -0.60421 0.00000 0.00000 + 22 9D+2 -0.22308 0.00000 -0.81859 0.07465 + 23 9D-2 0.67987 0.00000 -0.44801 0.14336 + 24 2 H 1S 0.15963 0.00000 0.18159 -1.86143 + 25 2S 0.43132 0.00000 0.00496 -2.56047 + 26 3S 0.11865 0.00000 0.14125 -0.09819 + 27 4PX 0.07430 0.00000 0.02526 -1.17774 + 28 4PY 0.02255 0.00000 0.14472 0.31378 + 29 4PZ 0.00000 -0.15202 0.00000 0.00000 + 30 5PX 0.32694 0.00000 0.01898 -0.84216 + 31 5PY 0.12465 0.00000 -0.37703 0.27945 + 32 5PZ 0.00000 0.36026 0.00000 0.00000 + 33 3 Cl 1S 0.00173 0.00000 0.00222 -0.00204 + 34 2S 0.02376 0.00000 0.04691 -0.00690 + 35 3S 0.04479 0.00000 0.07320 -0.04121 + 36 4S -0.52505 0.00000 -0.92105 0.04267 + 37 5S -0.56627 0.00000 -1.18473 -0.36515 + 38 6PX -0.00604 0.00000 0.00592 -0.01258 + 39 6PY 0.00469 0.00000 0.00979 0.00058 + 40 6PZ 0.00000 0.00190 0.00000 0.00000 + 41 7PX 0.02871 0.00000 -0.03260 0.05999 + 42 7PY -0.09891 0.00000 -0.18230 -0.02251 + 43 7PZ 0.00000 -0.00744 0.00000 0.00000 + 44 8PX 0.18441 0.00000 -0.05519 0.03028 + 45 8PY -0.39624 0.00000 -0.88589 0.05993 + 46 8PZ 0.00000 -0.20853 0.00000 0.00000 + 47 9PX 0.02229 0.00000 0.07101 -0.00209 + 48 9PY -0.09820 0.00000 -0.32332 -0.13518 + 49 9PZ 0.00000 0.01966 0.00000 0.00000 + 50 10D 0 0.00391 0.00000 -0.00875 0.02405 + 51 10D+1 0.00000 -0.01101 0.00000 0.00000 + 52 10D-1 0.00000 -0.00117 0.00000 0.00000 + 53 10D+2 0.00019 0.00000 0.01177 -0.02658 + 54 10D-2 0.02831 0.00000 -0.03761 0.08733 + 55 11D 0 0.07623 0.00000 0.18695 -0.08081 + 56 11D+1 0.00000 -0.01496 0.00000 0.00000 + 57 11D-1 0.00000 -0.21196 0.00000 0.00000 + 58 11D+2 0.08752 0.00000 0.25123 0.03346 + 59 11D-2 0.17125 0.00000 -0.04875 0.03876 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04446 + 2 2S -0.09079 0.23033 + 3 3S -0.12777 0.25807 0.30956 + 4 4S -0.02339 0.04111 0.05049 0.01043 + 5 5PX -0.01858 0.04166 0.11713 0.02022 0.30146 + 6 5PY -0.01449 0.04241 0.02803 0.00194 0.02147 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.02067 0.05003 0.09176 0.01548 0.16102 + 9 6PY 0.00491 0.00654 -0.00551 -0.00269 0.03117 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00010 0.00107 0.00705 0.00184 0.02126 + 12 7PY 0.00158 -0.00098 -0.00199 -0.00089 0.00680 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00063 -0.00093 0.00005 0.00001 0.00594 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00010 0.00102 -0.00229 -0.00059 -0.01031 + 18 8D-2 0.00077 -0.00202 -0.00197 0.00009 -0.00131 + 19 9D 0 -0.00029 0.00262 0.00103 -0.00010 -0.00168 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00728 -0.01300 -0.01478 -0.00238 0.00545 + 23 9D-2 -0.00006 -0.00056 -0.00330 0.00028 -0.01567 + 24 2 H 1S -0.02882 0.06153 0.00972 -0.00110 -0.21762 + 25 2S 0.01086 -0.01713 -0.02330 -0.00605 -0.02917 + 26 3S -0.00030 0.00043 0.00129 0.00022 -0.00077 + 27 4PX -0.00753 0.01511 0.00939 0.00129 -0.02641 + 28 4PY 0.00080 -0.00133 -0.00007 -0.00004 0.00766 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00184 -0.00118 0.00128 0.00005 0.00596 + 31 5PY -0.00080 0.00117 0.00014 0.00034 -0.00287 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 Cl 1S 0.00048 -0.00192 -0.00283 0.00020 -0.00014 + 34 2S -0.00312 0.00884 0.01315 -0.00055 0.00112 + 35 3S 0.00214 -0.01100 -0.01536 -0.00011 -0.00009 + 36 4S 0.02222 -0.04263 -0.05812 -0.00712 -0.00131 + 37 5S 0.01070 -0.01628 -0.02410 -0.00448 -0.00076 + 38 6PX -0.00090 0.00172 0.00683 0.01228 0.01088 + 39 6PY 0.00547 -0.00699 -0.01624 -0.00355 0.00335 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 7PX 0.00249 -0.00479 -0.01937 -0.03400 -0.03054 + 42 7PY -0.00955 0.00986 0.03157 0.00666 -0.00749 + 43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8PX 0.00392 -0.00813 -0.02216 -0.02537 -0.03692 + 45 8PY 0.01226 -0.02438 -0.02135 -0.00265 -0.01000 + 46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9PX 0.00037 -0.00112 -0.00398 -0.00230 -0.01028 + 48 9PY 0.00267 -0.00444 -0.00664 -0.00140 -0.00270 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 10D 0 0.00201 -0.00378 -0.00595 -0.00115 -0.00047 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 0.00354 -0.00667 -0.01072 -0.00199 -0.00220 + 54 10D-2 -0.00110 0.00262 0.00624 0.00084 0.01523 + 55 11D 0 -0.00256 0.00391 0.00546 0.00064 0.00203 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 -0.00492 0.00756 0.00940 0.00165 -0.00077 + 59 11D-2 0.00020 -0.00032 0.00017 0.00025 0.00200 + 6 7 8 9 10 + 6 5PY 0.20619 + 7 5PZ 0.00000 0.42493 + 8 6PX 0.02299 0.00000 0.08967 + 9 6PY 0.17371 0.00000 0.02266 0.15162 + 10 6PZ 0.00000 0.30480 0.00000 0.00000 0.21892 + 11 7PX -0.00509 0.00000 0.01095 -0.00317 0.00000 + 12 7PY 0.02117 0.00000 0.00407 0.01889 0.00000 + 13 7PZ 0.00000 0.04269 0.00000 0.00000 0.03110 + 14 8D 0 0.00364 0.00000 0.00308 0.00361 0.00000 + 15 8D+1 0.00000 -0.00763 0.00000 0.00000 -0.00548 + 16 8D-1 0.00000 -0.00415 0.00000 0.00000 -0.00285 + 17 8D+2 0.00799 0.00000 -0.00492 0.00606 0.00000 + 18 8D-2 -0.00423 0.00000 -0.00103 -0.00342 0.00000 + 19 9D 0 0.01241 0.00000 -0.00014 0.01023 0.00000 + 20 9D+1 0.00000 -0.01090 0.00000 0.00000 -0.00778 + 21 9D-1 0.00000 -0.01368 0.00000 0.00000 -0.00958 + 22 9D+2 0.01640 0.00000 0.00185 0.01635 0.00000 + 23 9D-2 -0.00846 0.00000 -0.00837 -0.00812 0.00000 + 24 2 H 1S 0.03790 0.00000 -0.10372 0.01060 0.00000 + 25 2S -0.02848 0.00000 -0.01817 -0.02428 0.00000 + 26 3S -0.00921 0.00000 -0.00067 -0.00805 0.00000 + 27 4PX 0.00666 0.00000 -0.01161 0.00198 0.00000 + 28 4PY 0.00396 0.00000 0.00392 0.00411 0.00000 + 29 4PZ 0.00000 0.01631 0.00000 0.00000 0.01173 + 30 5PX -0.01023 0.00000 0.00257 -0.00840 0.00000 + 31 5PY 0.00415 0.00000 -0.00118 0.00336 0.00000 + 32 5PZ 0.00000 0.00740 0.00000 0.00000 0.00536 + 33 3 Cl 1S -0.00392 0.00000 -0.00058 -0.00163 0.00000 + 34 2S 0.01017 0.00000 0.00261 0.00180 0.00000 + 35 3S -0.02710 0.00000 -0.00293 -0.01351 0.00000 + 36 4S 0.03663 0.00000 -0.00515 0.04661 0.00000 + 37 5S 0.05002 0.00000 -0.00065 0.04582 0.00000 + 38 6PX 0.00148 0.00000 0.00697 0.00286 0.00000 + 39 6PY 0.07871 0.00000 0.00344 0.07015 0.00000 + 40 6PZ 0.00000 0.01443 0.00000 0.00000 0.01483 + 41 7PX -0.00444 0.00000 -0.01859 -0.00805 0.00000 + 42 7PY -0.18275 0.00000 -0.00870 -0.16198 0.00000 + 43 7PZ 0.00000 -0.04066 0.00000 0.00000 -0.04047 + 44 8PX -0.00689 0.00000 -0.02172 -0.00926 0.00000 + 45 8PY -0.05966 0.00000 -0.00990 -0.04998 0.00000 + 46 8PZ 0.00000 -0.05664 0.00000 0.00000 -0.04848 + 47 9PX -0.00117 0.00000 -0.00558 -0.00164 0.00000 + 48 9PY 0.00936 0.00000 -0.00161 0.00851 0.00000 + 49 9PZ 0.00000 -0.01731 0.00000 0.00000 -0.01306 + 50 10D 0 0.01409 0.00000 -0.00022 0.01276 0.00000 + 51 10D+1 0.00000 -0.00027 0.00000 0.00000 -0.00017 + 52 10D-1 0.00000 0.02358 0.00000 0.00000 0.01687 + 53 10D+2 0.02392 0.00000 -0.00112 0.02164 0.00000 + 54 10D-2 0.00275 0.00000 0.00824 0.00292 0.00000 + 55 11D 0 -0.00677 0.00000 0.00125 -0.00626 0.00000 + 56 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00004 + 57 11D-1 0.00000 0.00196 0.00000 0.00000 0.00163 + 58 11D+2 -0.01202 0.00000 0.00007 -0.01137 0.00000 + 59 11D-2 0.00035 0.00000 0.00103 0.00047 0.00000 + 11 12 13 14 15 + 11 7PX 0.00184 + 12 7PY -0.00025 0.00247 + 13 7PZ 0.00000 0.00000 0.00510 + 14 8D 0 0.00033 0.00051 0.00000 0.00020 + 15 8D+1 0.00000 0.00000 -0.00077 0.00000 0.00014 + 16 8D-1 0.00000 0.00000 -0.00021 0.00000 0.00007 + 17 8D+2 -0.00103 0.00062 0.00000 -0.00006 0.00000 + 18 8D-2 0.00013 -0.00048 0.00000 -0.00007 0.00000 + 19 9D 0 -0.00055 0.00122 0.00000 0.00016 0.00000 + 20 9D+1 0.00000 0.00000 -0.00104 0.00000 0.00020 + 21 9D-1 0.00000 0.00000 -0.00098 0.00000 0.00024 + 22 9D+2 -0.00004 0.00216 0.00000 0.00056 0.00000 + 23 9D-2 -0.00069 -0.00130 0.00000 -0.00045 0.00000 + 24 2 H 1S -0.01753 -0.00157 0.00000 -0.00436 0.00000 + 25 2S -0.00179 -0.00271 0.00000 -0.00093 0.00000 + 26 3S 0.00021 -0.00098 0.00000 -0.00019 0.00000 + 27 4PX -0.00218 -0.00020 0.00000 -0.00057 0.00000 + 28 4PY 0.00044 0.00061 0.00000 0.00023 0.00000 + 29 4PZ 0.00000 0.00000 0.00168 0.00000 -0.00029 + 30 5PX 0.00069 -0.00090 0.00000 -0.00005 0.00000 + 31 5PY -0.00025 0.00031 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00083 0.00000 -0.00013 + 33 3 Cl 1S 0.00032 -0.00016 0.00000 -0.00031 0.00000 + 34 2S -0.00109 0.00018 0.00000 0.00104 0.00000 + 35 3S 0.00151 -0.00089 0.00000 -0.00175 0.00000 + 36 4S -0.00032 0.00671 0.00000 -0.00036 0.00000 + 37 5S -0.00158 0.00580 0.00000 0.00102 0.00000 + 38 6PX 0.00402 -0.00114 0.00000 0.00044 0.00000 + 39 6PY -0.00217 0.00898 0.00000 0.00131 0.00000 + 40 6PZ 0.00000 0.00000 0.00932 0.00000 -0.00032 + 41 7PX -0.00959 0.00409 0.00000 -0.00113 0.00000 + 42 7PY 0.00501 -0.02018 0.00000 -0.00320 0.00000 + 43 7PZ 0.00000 0.00000 -0.02325 0.00000 0.00089 + 44 8PX -0.00775 0.00230 0.00000 -0.00111 0.00000 + 45 8PY 0.00123 -0.00618 0.00000 -0.00078 0.00000 + 46 8PZ 0.00000 0.00000 -0.01901 0.00000 0.00113 + 47 9PX -0.00111 -0.00002 0.00000 -0.00024 0.00000 + 48 9PY -0.00053 0.00109 0.00000 0.00016 0.00000 + 49 9PZ 0.00000 0.00000 -0.00283 0.00000 0.00032 + 50 10D 0 -0.00047 0.00161 0.00000 0.00027 0.00000 + 51 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00229 0.00000 -0.00042 + 53 10D+2 -0.00089 0.00270 0.00000 0.00044 0.00000 + 54 10D-2 0.00097 0.00054 0.00000 0.00032 0.00000 + 55 11D 0 0.00027 -0.00072 0.00000 -0.00014 0.00000 + 56 11D+1 0.00000 0.00000 0.00012 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00057 0.00000 -0.00004 + 58 11D+2 0.00030 -0.00146 0.00000 -0.00034 0.00000 + 59 11D-2 0.00019 0.00004 0.00000 0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00010 + 17 8D+2 0.00000 0.00075 + 18 8D-2 0.00000 -0.00014 0.00015 + 19 9D 0 0.00000 0.00060 -0.00026 0.00079 + 20 9D+1 0.00012 0.00000 0.00000 0.00000 0.00028 + 21 9D-1 0.00023 0.00000 0.00000 0.00000 0.00038 + 22 9D+2 0.00000 0.00045 -0.00023 0.00092 0.00000 + 23 9D-2 0.00000 0.00022 0.00033 -0.00039 0.00000 + 24 2 H 1S 0.00000 0.01001 -0.00069 0.00467 0.00000 + 25 2S 0.00000 -0.00010 0.00028 -0.00137 0.00000 + 26 3S 0.00000 -0.00037 0.00016 -0.00055 0.00000 + 27 4PX 0.00000 0.00133 -0.00014 0.00070 0.00000 + 28 4PY 0.00000 -0.00013 -0.00009 0.00016 0.00000 + 29 4PZ -0.00015 0.00000 0.00000 0.00000 -0.00042 + 30 5PX 0.00000 -0.00064 0.00014 -0.00067 0.00000 + 31 5PY 0.00000 0.00026 -0.00002 0.00026 0.00000 + 32 5PZ -0.00005 0.00000 0.00000 0.00000 -0.00018 + 33 3 Cl 1S 0.00000 -0.00057 0.00006 -0.00045 0.00000 + 34 2S 0.00000 0.00185 -0.00017 0.00134 0.00000 + 35 3S 0.00000 -0.00358 0.00046 -0.00274 0.00000 + 36 4S 0.00000 -0.00111 -0.00053 0.00101 0.00000 + 37 5S 0.00000 0.00200 -0.00089 0.00299 0.00000 + 38 6PX 0.00000 -0.00057 0.00203 -0.00047 0.00000 + 39 6PY 0.00000 0.00272 -0.00149 0.00469 0.00000 + 40 6PZ 0.00184 0.00000 0.00000 0.00000 0.00011 + 41 7PX 0.00000 0.00148 -0.00498 0.00119 0.00000 + 42 7PY 0.00000 -0.00679 0.00348 -0.01077 0.00000 + 43 7PZ -0.00456 0.00000 0.00000 0.00000 -0.00017 + 44 8PX 0.00000 0.00147 -0.00337 0.00077 0.00000 + 45 8PY 0.00000 -0.00185 0.00137 -0.00343 0.00000 + 46 8PZ -0.00289 0.00000 0.00000 0.00000 0.00061 + 47 9PX 0.00000 0.00036 -0.00022 0.00009 0.00000 + 48 9PY 0.00000 0.00049 -0.00018 0.00060 0.00000 + 49 9PZ -0.00011 0.00000 0.00000 0.00000 0.00037 + 50 10D 0 0.00000 0.00058 -0.00026 0.00085 0.00000 + 51 10D+1 0.00001 0.00000 0.00000 0.00000 0.00001 + 52 10D-1 -0.00025 0.00000 0.00000 0.00000 -0.00061 + 53 10D+2 0.00000 0.00103 -0.00042 0.00145 0.00000 + 54 10D-2 0.00000 -0.00044 -0.00014 0.00003 0.00000 + 55 11D 0 0.00000 -0.00036 0.00005 -0.00042 0.00000 + 56 11D+1 0.00004 0.00000 0.00000 0.00000 0.00001 + 57 11D-1 0.00008 0.00000 0.00000 0.00000 -0.00003 + 58 11D+2 0.00000 -0.00049 0.00019 -0.00073 0.00000 + 59 11D-2 0.00000 -0.00006 0.00003 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00063 + 22 9D+2 0.00000 0.00269 + 23 9D-2 0.00000 -0.00102 0.00141 + 24 2 H 1S 0.00000 -0.00618 0.01018 0.20201 + 25 2S 0.00000 -0.00218 0.00144 0.01227 0.00946 + 26 3S 0.00000 -0.00093 0.00036 -0.00091 0.00129 + 27 4PX 0.00000 -0.00114 0.00131 0.02772 0.00080 + 28 4PY 0.00000 0.00064 -0.00057 -0.00577 -0.00105 + 29 4PZ -0.00051 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 -0.00074 -0.00004 -0.00695 0.00116 + 31 5PY 0.00000 0.00025 0.00014 0.00333 -0.00075 + 32 5PZ -0.00020 0.00000 0.00000 0.00000 0.00000 + 33 3 Cl 1S 0.00000 -0.00069 0.00025 -0.00103 -0.00018 + 34 2S 0.00000 0.00203 -0.00083 0.00319 0.00184 + 35 3S 0.00000 -0.00342 0.00115 -0.00773 0.00252 + 36 4S 0.00000 0.00488 -0.00146 -0.00681 -0.00479 + 37 5S 0.00000 0.00587 -0.00211 0.00395 -0.00544 + 38 6PX 0.00000 0.00127 0.00389 -0.01326 -0.01447 + 39 6PY 0.00000 0.00799 -0.00326 0.00961 -0.00966 + 40 6PZ 0.00324 0.00000 0.00000 0.00000 0.00000 + 41 7PX 0.00000 -0.00357 -0.00962 0.03558 0.03923 + 42 7PY 0.00000 -0.01759 0.00741 -0.02507 0.02314 + 43 7PZ -0.00790 0.00000 0.00000 0.00000 0.00000 + 44 8PX 0.00000 -0.00282 -0.00591 0.03468 0.02956 + 45 8PY 0.00000 -0.00358 0.00257 -0.01293 0.00877 + 46 8PZ -0.00457 0.00000 0.00000 0.00000 0.00000 + 47 9PX 0.00000 -0.00040 -0.00004 0.00820 0.00293 + 48 9PY 0.00000 0.00115 -0.00035 0.00230 -0.00052 + 49 9PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 50 10D 0 0.00000 0.00158 -0.00058 0.00163 -0.00152 + 51 10D+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 -0.00080 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 0.00000 0.00267 -0.00089 0.00375 -0.00253 + 54 10D-2 0.00000 0.00037 -0.00093 -0.01039 -0.00145 + 55 11D 0 0.00000 -0.00094 0.00008 -0.00123 0.00091 + 56 11D+1 0.00007 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00012 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 -0.00176 0.00060 0.00123 0.00128 + 59 11D-2 0.00000 0.00013 -0.00004 -0.00174 -0.00046 + 26 27 28 29 30 + 26 3S 0.00045 + 27 4PX -0.00013 0.00402 + 28 4PY -0.00020 -0.00077 0.00030 + 29 4PZ 0.00000 0.00000 0.00000 0.00063 + 30 5PX 0.00047 -0.00097 -0.00003 0.00000 0.00073 + 31 5PY -0.00019 0.00049 -0.00001 0.00000 -0.00035 + 32 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000 + 33 3 Cl 1S 0.00064 -0.00028 0.00013 0.00000 -0.00036 + 34 2S -0.00236 0.00102 -0.00058 0.00000 0.00189 + 35 3S 0.00240 -0.00166 0.00034 0.00000 -0.00026 + 36 4S -0.00081 -0.00237 0.00203 0.00000 -0.00384 + 37 5S -0.00248 0.00011 0.00120 0.00000 -0.00267 + 38 6PX -0.00092 -0.00079 0.00007 0.00000 -0.00121 + 39 6PY -0.00373 0.00121 0.00179 0.00000 -0.00414 + 40 6PZ 0.00000 0.00000 0.00000 0.00093 0.00000 + 41 7PX 0.00181 0.00243 -0.00048 0.00000 0.00381 + 42 7PY 0.00838 -0.00329 -0.00404 0.00000 0.00978 + 43 7PZ 0.00000 0.00000 0.00000 -0.00250 0.00000 + 44 8PX 0.00140 0.00278 -0.00075 0.00000 0.00253 + 45 8PY 0.00233 -0.00249 -0.00119 0.00000 0.00308 + 46 8PZ 0.00000 0.00000 0.00000 -0.00283 0.00000 + 47 9PX 0.00013 0.00091 -0.00026 0.00000 0.00005 + 48 9PY -0.00048 0.00017 0.00017 0.00000 -0.00052 + 49 9PZ 0.00000 0.00000 0.00000 -0.00072 0.00000 + 50 10D 0 -0.00069 0.00012 0.00032 0.00000 -0.00076 + 51 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00090 0.00000 + 53 10D+2 -0.00117 0.00033 0.00051 0.00000 -0.00133 + 54 10D-2 -0.00010 -0.00125 0.00041 0.00000 0.00024 + 55 11D 0 0.00039 -0.00008 -0.00012 0.00000 0.00044 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 58 11D+2 0.00067 0.00036 -0.00035 0.00000 0.00058 + 59 11D-2 -0.00004 -0.00022 0.00006 0.00000 0.00000 + 31 32 33 34 35 + 31 5PY 0.00020 + 32 5PZ 0.00000 0.00014 + 33 3 Cl 1S 0.00049 0.00000 1.08792 + 34 2S -0.00207 0.00000 -0.31981 1.16606 + 35 3S 0.00156 0.00000 0.03431 -0.11638 0.27203 + 36 4S 0.00304 0.00000 0.04894 -0.17921 0.27602 + 37 5S 0.00105 0.00000 -0.00058 0.00184 0.00219 + 38 6PX 0.00149 0.00000 -0.00022 0.00010 -0.00253 + 39 6PY 0.00172 0.00000 0.00282 -0.01140 0.01633 + 40 6PZ 0.00000 0.00104 0.00000 0.00000 0.00000 + 41 7PX -0.00499 0.00000 0.00066 -0.00059 0.00684 + 42 7PY -0.00420 0.00000 -0.00704 0.02906 -0.03818 + 43 7PZ 0.00000 -0.00271 0.00000 0.00000 0.00000 + 44 8PX -0.00345 0.00000 0.00001 0.00136 0.00300 + 45 8PY -0.00146 0.00000 -0.00464 0.01660 -0.03226 + 46 8PZ 0.00000 -0.00238 0.00000 0.00000 0.00000 + 47 9PX -0.00019 0.00000 0.00003 -0.00002 0.00026 + 48 9PY 0.00017 0.00000 -0.00053 0.00185 -0.00217 + 49 9PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 + 50 10D 0 0.00030 0.00000 0.00017 -0.00099 0.00021 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00040 0.00000 0.00000 0.00000 + 53 10D+2 0.00053 0.00000 0.00040 -0.00206 0.00105 + 54 10D-2 -0.00015 0.00000 -0.00001 0.00001 -0.00024 + 55 11D 0 -0.00019 0.00000 0.00026 -0.00047 0.00314 + 56 11D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 58 11D+2 -0.00018 0.00000 0.00068 -0.00173 0.00655 + 59 11D-2 0.00001 0.00000 -0.00022 0.00086 -0.00086 + 36 37 38 39 40 + 36 4S 0.31259 + 37 5S 0.02318 0.01560 + 38 6PX 0.00052 0.00082 1.07377 + 39 6PY 0.04450 0.02296 0.00067 1.03295 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 1.07428 + 41 7PX -0.00136 -0.00024 -0.18252 -0.00183 0.00000 + 42 7PY -0.10748 -0.05188 -0.00201 -0.07775 0.00000 + 43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.18423 + 44 8PX -0.00327 -0.00059 -0.12669 -0.00235 0.00000 + 45 8PY -0.04998 -0.01422 0.00184 -0.02510 0.00000 + 46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.12675 + 47 9PX -0.00032 -0.00012 -0.01058 -0.00038 0.00000 + 48 9PY 0.00186 0.00302 -0.00091 0.00404 0.00000 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01171 + 50 10D 0 0.00602 0.00428 -0.00011 0.00598 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00028 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00052 + 53 10D+2 0.01102 0.00732 0.00009 0.01025 0.00000 + 54 10D-2 0.00013 0.00035 -0.00032 0.00075 0.00000 + 55 11D 0 -0.00006 -0.00222 -0.00195 -0.00272 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00131 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00341 + 58 11D+2 0.00096 -0.00396 -0.00036 -0.00479 0.00000 + 59 11D-2 -0.00068 0.00010 0.00134 0.00014 0.00000 + 41 42 43 44 45 + 41 7PX 0.44929 + 42 7PY 0.00523 0.18626 + 43 7PZ 0.00000 0.00000 0.45470 + 44 8PX 0.31791 0.00651 0.00000 0.22582 + 45 8PY -0.00464 0.05942 0.00000 -0.00154 0.02409 + 46 8PZ 0.00000 0.00000 0.31863 0.00000 0.00000 + 47 9PX 0.02455 0.00088 0.00000 0.01781 0.00013 + 48 9PY 0.00284 -0.00941 0.00000 0.00208 -0.00221 + 49 9PZ 0.00000 0.00000 0.02741 0.00000 0.00000 + 50 10D 0 0.00026 -0.01437 0.00000 0.00007 -0.00400 + 51 10D+1 0.00000 0.00000 -0.00073 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 -0.00048 0.00000 0.00000 + 53 10D+2 -0.00026 -0.02463 0.00000 -0.00031 -0.00686 + 54 10D-2 0.00152 -0.00179 0.00000 0.00027 -0.00103 + 55 11D 0 0.00504 0.00668 0.00000 0.00347 0.00124 + 56 11D+1 0.00000 0.00000 -0.00322 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 -0.00905 0.00000 0.00000 + 58 11D+2 0.00105 0.01162 0.00000 0.00080 0.00214 + 59 11D-2 -0.00351 -0.00020 0.00000 -0.00257 0.00008 + 46 47 48 49 50 + 46 8PZ 0.22517 + 47 9PX 0.00000 0.00159 + 48 9PY 0.00000 0.00020 0.00065 + 49 9PZ 0.02020 0.00000 0.00000 0.00218 + 50 10D 0 0.00000 -0.00001 0.00083 0.00000 0.00118 + 51 10D+1 -0.00049 0.00000 0.00000 -0.00003 0.00000 + 52 10D-1 -0.00191 0.00000 0.00000 -0.00086 0.00000 + 53 10D+2 0.00000 -0.00001 0.00142 0.00000 0.00202 + 54 10D-2 0.00000 -0.00036 -0.00005 0.00000 0.00009 + 55 11D 0 0.00000 0.00023 -0.00045 0.00000 -0.00061 + 56 11D+1 -0.00223 0.00000 0.00000 -0.00018 0.00000 + 57 11D-1 -0.00642 0.00000 0.00000 -0.00059 0.00000 + 58 11D+2 0.00000 0.00011 -0.00084 0.00000 -0.00108 + 59 11D-2 0.00000 -0.00024 -0.00001 0.00000 0.00002 + 51 52 53 54 55 + 51 10D+1 0.00000 + 52 10D-1 -0.00002 0.00132 + 53 10D+2 0.00000 0.00000 0.00347 + 54 10D-2 0.00000 0.00000 0.00007 0.00080 + 55 11D 0 0.00000 0.00000 -0.00105 0.00009 0.00044 + 56 11D+1 0.00001 -0.00002 0.00000 0.00000 0.00000 + 57 11D-1 0.00001 0.00007 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 0.00000 -0.00183 -0.00012 0.00068 + 59 11D-2 0.00000 0.00000 0.00003 0.00008 -0.00005 + 56 57 58 59 + 56 11D+1 0.00002 + 57 11D-1 0.00006 0.00018 + 58 11D+2 0.00000 0.00000 0.00127 + 59 11D-2 0.00000 0.00000 -0.00007 0.00004 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04446 + 2 2S -0.09079 0.23033 + 3 3S -0.12777 0.25807 0.30956 + 4 4S -0.02339 0.04111 0.05049 0.01043 + 5 5PX -0.01858 0.04166 0.11713 0.02022 0.30146 + 6 5PY -0.01449 0.04241 0.02803 0.00194 0.02147 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.02067 0.05003 0.09176 0.01548 0.16102 + 9 6PY 0.00491 0.00654 -0.00551 -0.00269 0.03117 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00010 0.00107 0.00705 0.00184 0.02126 + 12 7PY 0.00158 -0.00098 -0.00199 -0.00089 0.00680 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00063 -0.00093 0.00005 0.00001 0.00594 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00010 0.00102 -0.00229 -0.00059 -0.01031 + 18 8D-2 0.00077 -0.00202 -0.00197 0.00009 -0.00131 + 19 9D 0 -0.00029 0.00262 0.00103 -0.00010 -0.00168 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00728 -0.01300 -0.01478 -0.00238 0.00545 + 23 9D-2 -0.00006 -0.00056 -0.00330 0.00028 -0.01567 + 24 2 H 1S -0.02882 0.06153 0.00972 -0.00110 -0.21762 + 25 2S 0.01086 -0.01713 -0.02330 -0.00605 -0.02917 + 26 3S -0.00030 0.00043 0.00129 0.00022 -0.00077 + 27 4PX -0.00753 0.01511 0.00939 0.00129 -0.02641 + 28 4PY 0.00080 -0.00133 -0.00007 -0.00004 0.00766 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00184 -0.00118 0.00128 0.00005 0.00596 + 31 5PY -0.00080 0.00117 0.00014 0.00034 -0.00287 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 Cl 1S 0.00048 -0.00192 -0.00283 0.00020 -0.00014 + 34 2S -0.00312 0.00884 0.01315 -0.00055 0.00112 + 35 3S 0.00214 -0.01100 -0.01536 -0.00011 -0.00009 + 36 4S 0.02222 -0.04263 -0.05812 -0.00712 -0.00131 + 37 5S 0.01070 -0.01628 -0.02410 -0.00448 -0.00076 + 38 6PX -0.00090 0.00172 0.00683 0.01228 0.01088 + 39 6PY 0.00547 -0.00699 -0.01624 -0.00355 0.00335 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 7PX 0.00249 -0.00479 -0.01937 -0.03400 -0.03054 + 42 7PY -0.00955 0.00986 0.03157 0.00666 -0.00749 + 43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8PX 0.00392 -0.00813 -0.02216 -0.02537 -0.03692 + 45 8PY 0.01226 -0.02438 -0.02135 -0.00265 -0.01000 + 46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9PX 0.00037 -0.00112 -0.00398 -0.00230 -0.01028 + 48 9PY 0.00267 -0.00444 -0.00664 -0.00140 -0.00270 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 10D 0 0.00201 -0.00378 -0.00595 -0.00115 -0.00047 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 0.00354 -0.00667 -0.01072 -0.00199 -0.00220 + 54 10D-2 -0.00110 0.00262 0.00624 0.00084 0.01523 + 55 11D 0 -0.00256 0.00391 0.00546 0.00064 0.00203 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 -0.00492 0.00756 0.00940 0.00165 -0.00077 + 59 11D-2 0.00020 -0.00032 0.00017 0.00025 0.00200 + 6 7 8 9 10 + 6 5PY 0.20619 + 7 5PZ 0.00000 0.42493 + 8 6PX 0.02299 0.00000 0.08967 + 9 6PY 0.17371 0.00000 0.02266 0.15162 + 10 6PZ 0.00000 0.30480 0.00000 0.00000 0.21892 + 11 7PX -0.00509 0.00000 0.01095 -0.00317 0.00000 + 12 7PY 0.02117 0.00000 0.00407 0.01889 0.00000 + 13 7PZ 0.00000 0.04269 0.00000 0.00000 0.03110 + 14 8D 0 0.00364 0.00000 0.00308 0.00361 0.00000 + 15 8D+1 0.00000 -0.00763 0.00000 0.00000 -0.00548 + 16 8D-1 0.00000 -0.00415 0.00000 0.00000 -0.00285 + 17 8D+2 0.00799 0.00000 -0.00492 0.00606 0.00000 + 18 8D-2 -0.00423 0.00000 -0.00103 -0.00342 0.00000 + 19 9D 0 0.01241 0.00000 -0.00014 0.01023 0.00000 + 20 9D+1 0.00000 -0.01090 0.00000 0.00000 -0.00778 + 21 9D-1 0.00000 -0.01368 0.00000 0.00000 -0.00958 + 22 9D+2 0.01640 0.00000 0.00185 0.01635 0.00000 + 23 9D-2 -0.00846 0.00000 -0.00837 -0.00812 0.00000 + 24 2 H 1S 0.03790 0.00000 -0.10372 0.01060 0.00000 + 25 2S -0.02848 0.00000 -0.01817 -0.02428 0.00000 + 26 3S -0.00921 0.00000 -0.00067 -0.00805 0.00000 + 27 4PX 0.00666 0.00000 -0.01161 0.00198 0.00000 + 28 4PY 0.00396 0.00000 0.00392 0.00411 0.00000 + 29 4PZ 0.00000 0.01631 0.00000 0.00000 0.01173 + 30 5PX -0.01023 0.00000 0.00257 -0.00840 0.00000 + 31 5PY 0.00415 0.00000 -0.00118 0.00336 0.00000 + 32 5PZ 0.00000 0.00740 0.00000 0.00000 0.00536 + 33 3 Cl 1S -0.00392 0.00000 -0.00058 -0.00163 0.00000 + 34 2S 0.01017 0.00000 0.00261 0.00180 0.00000 + 35 3S -0.02710 0.00000 -0.00293 -0.01351 0.00000 + 36 4S 0.03663 0.00000 -0.00515 0.04661 0.00000 + 37 5S 0.05002 0.00000 -0.00065 0.04582 0.00000 + 38 6PX 0.00148 0.00000 0.00697 0.00286 0.00000 + 39 6PY 0.07871 0.00000 0.00344 0.07015 0.00000 + 40 6PZ 0.00000 0.01443 0.00000 0.00000 0.01483 + 41 7PX -0.00444 0.00000 -0.01859 -0.00805 0.00000 + 42 7PY -0.18275 0.00000 -0.00870 -0.16198 0.00000 + 43 7PZ 0.00000 -0.04066 0.00000 0.00000 -0.04047 + 44 8PX -0.00689 0.00000 -0.02172 -0.00926 0.00000 + 45 8PY -0.05966 0.00000 -0.00990 -0.04998 0.00000 + 46 8PZ 0.00000 -0.05664 0.00000 0.00000 -0.04848 + 47 9PX -0.00117 0.00000 -0.00558 -0.00164 0.00000 + 48 9PY 0.00936 0.00000 -0.00161 0.00851 0.00000 + 49 9PZ 0.00000 -0.01731 0.00000 0.00000 -0.01306 + 50 10D 0 0.01409 0.00000 -0.00022 0.01276 0.00000 + 51 10D+1 0.00000 -0.00027 0.00000 0.00000 -0.00017 + 52 10D-1 0.00000 0.02358 0.00000 0.00000 0.01687 + 53 10D+2 0.02392 0.00000 -0.00112 0.02164 0.00000 + 54 10D-2 0.00275 0.00000 0.00824 0.00292 0.00000 + 55 11D 0 -0.00677 0.00000 0.00125 -0.00626 0.00000 + 56 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00004 + 57 11D-1 0.00000 0.00196 0.00000 0.00000 0.00163 + 58 11D+2 -0.01202 0.00000 0.00007 -0.01137 0.00000 + 59 11D-2 0.00035 0.00000 0.00103 0.00047 0.00000 + 11 12 13 14 15 + 11 7PX 0.00184 + 12 7PY -0.00025 0.00247 + 13 7PZ 0.00000 0.00000 0.00510 + 14 8D 0 0.00033 0.00051 0.00000 0.00020 + 15 8D+1 0.00000 0.00000 -0.00077 0.00000 0.00014 + 16 8D-1 0.00000 0.00000 -0.00021 0.00000 0.00007 + 17 8D+2 -0.00103 0.00062 0.00000 -0.00006 0.00000 + 18 8D-2 0.00013 -0.00048 0.00000 -0.00007 0.00000 + 19 9D 0 -0.00055 0.00122 0.00000 0.00016 0.00000 + 20 9D+1 0.00000 0.00000 -0.00104 0.00000 0.00020 + 21 9D-1 0.00000 0.00000 -0.00098 0.00000 0.00024 + 22 9D+2 -0.00004 0.00216 0.00000 0.00056 0.00000 + 23 9D-2 -0.00069 -0.00130 0.00000 -0.00045 0.00000 + 24 2 H 1S -0.01753 -0.00157 0.00000 -0.00436 0.00000 + 25 2S -0.00179 -0.00271 0.00000 -0.00093 0.00000 + 26 3S 0.00021 -0.00098 0.00000 -0.00019 0.00000 + 27 4PX -0.00218 -0.00020 0.00000 -0.00057 0.00000 + 28 4PY 0.00044 0.00061 0.00000 0.00023 0.00000 + 29 4PZ 0.00000 0.00000 0.00168 0.00000 -0.00029 + 30 5PX 0.00069 -0.00090 0.00000 -0.00005 0.00000 + 31 5PY -0.00025 0.00031 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00083 0.00000 -0.00013 + 33 3 Cl 1S 0.00032 -0.00016 0.00000 -0.00031 0.00000 + 34 2S -0.00109 0.00018 0.00000 0.00104 0.00000 + 35 3S 0.00151 -0.00089 0.00000 -0.00175 0.00000 + 36 4S -0.00032 0.00671 0.00000 -0.00036 0.00000 + 37 5S -0.00158 0.00580 0.00000 0.00102 0.00000 + 38 6PX 0.00402 -0.00114 0.00000 0.00044 0.00000 + 39 6PY -0.00217 0.00898 0.00000 0.00131 0.00000 + 40 6PZ 0.00000 0.00000 0.00932 0.00000 -0.00032 + 41 7PX -0.00959 0.00409 0.00000 -0.00113 0.00000 + 42 7PY 0.00501 -0.02018 0.00000 -0.00320 0.00000 + 43 7PZ 0.00000 0.00000 -0.02325 0.00000 0.00089 + 44 8PX -0.00775 0.00230 0.00000 -0.00111 0.00000 + 45 8PY 0.00123 -0.00618 0.00000 -0.00078 0.00000 + 46 8PZ 0.00000 0.00000 -0.01901 0.00000 0.00113 + 47 9PX -0.00111 -0.00002 0.00000 -0.00024 0.00000 + 48 9PY -0.00053 0.00109 0.00000 0.00016 0.00000 + 49 9PZ 0.00000 0.00000 -0.00283 0.00000 0.00032 + 50 10D 0 -0.00047 0.00161 0.00000 0.00027 0.00000 + 51 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00229 0.00000 -0.00042 + 53 10D+2 -0.00089 0.00270 0.00000 0.00044 0.00000 + 54 10D-2 0.00097 0.00054 0.00000 0.00032 0.00000 + 55 11D 0 0.00027 -0.00072 0.00000 -0.00014 0.00000 + 56 11D+1 0.00000 0.00000 0.00012 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00057 0.00000 -0.00004 + 58 11D+2 0.00030 -0.00146 0.00000 -0.00034 0.00000 + 59 11D-2 0.00019 0.00004 0.00000 0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00010 + 17 8D+2 0.00000 0.00075 + 18 8D-2 0.00000 -0.00014 0.00015 + 19 9D 0 0.00000 0.00060 -0.00026 0.00079 + 20 9D+1 0.00012 0.00000 0.00000 0.00000 0.00028 + 21 9D-1 0.00023 0.00000 0.00000 0.00000 0.00038 + 22 9D+2 0.00000 0.00045 -0.00023 0.00092 0.00000 + 23 9D-2 0.00000 0.00022 0.00033 -0.00039 0.00000 + 24 2 H 1S 0.00000 0.01001 -0.00069 0.00467 0.00000 + 25 2S 0.00000 -0.00010 0.00028 -0.00137 0.00000 + 26 3S 0.00000 -0.00037 0.00016 -0.00055 0.00000 + 27 4PX 0.00000 0.00133 -0.00014 0.00070 0.00000 + 28 4PY 0.00000 -0.00013 -0.00009 0.00016 0.00000 + 29 4PZ -0.00015 0.00000 0.00000 0.00000 -0.00042 + 30 5PX 0.00000 -0.00064 0.00014 -0.00067 0.00000 + 31 5PY 0.00000 0.00026 -0.00002 0.00026 0.00000 + 32 5PZ -0.00005 0.00000 0.00000 0.00000 -0.00018 + 33 3 Cl 1S 0.00000 -0.00057 0.00006 -0.00045 0.00000 + 34 2S 0.00000 0.00185 -0.00017 0.00134 0.00000 + 35 3S 0.00000 -0.00358 0.00046 -0.00274 0.00000 + 36 4S 0.00000 -0.00111 -0.00053 0.00101 0.00000 + 37 5S 0.00000 0.00200 -0.00089 0.00299 0.00000 + 38 6PX 0.00000 -0.00057 0.00203 -0.00047 0.00000 + 39 6PY 0.00000 0.00272 -0.00149 0.00469 0.00000 + 40 6PZ 0.00184 0.00000 0.00000 0.00000 0.00011 + 41 7PX 0.00000 0.00148 -0.00498 0.00119 0.00000 + 42 7PY 0.00000 -0.00679 0.00348 -0.01077 0.00000 + 43 7PZ -0.00456 0.00000 0.00000 0.00000 -0.00017 + 44 8PX 0.00000 0.00147 -0.00337 0.00077 0.00000 + 45 8PY 0.00000 -0.00185 0.00137 -0.00343 0.00000 + 46 8PZ -0.00289 0.00000 0.00000 0.00000 0.00061 + 47 9PX 0.00000 0.00036 -0.00022 0.00009 0.00000 + 48 9PY 0.00000 0.00049 -0.00018 0.00060 0.00000 + 49 9PZ -0.00011 0.00000 0.00000 0.00000 0.00037 + 50 10D 0 0.00000 0.00058 -0.00026 0.00085 0.00000 + 51 10D+1 0.00001 0.00000 0.00000 0.00000 0.00001 + 52 10D-1 -0.00025 0.00000 0.00000 0.00000 -0.00061 + 53 10D+2 0.00000 0.00103 -0.00042 0.00145 0.00000 + 54 10D-2 0.00000 -0.00044 -0.00014 0.00003 0.00000 + 55 11D 0 0.00000 -0.00036 0.00005 -0.00042 0.00000 + 56 11D+1 0.00004 0.00000 0.00000 0.00000 0.00001 + 57 11D-1 0.00008 0.00000 0.00000 0.00000 -0.00003 + 58 11D+2 0.00000 -0.00049 0.00019 -0.00073 0.00000 + 59 11D-2 0.00000 -0.00006 0.00003 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00063 + 22 9D+2 0.00000 0.00269 + 23 9D-2 0.00000 -0.00102 0.00141 + 24 2 H 1S 0.00000 -0.00618 0.01018 0.20201 + 25 2S 0.00000 -0.00218 0.00144 0.01227 0.00946 + 26 3S 0.00000 -0.00093 0.00036 -0.00091 0.00129 + 27 4PX 0.00000 -0.00114 0.00131 0.02772 0.00080 + 28 4PY 0.00000 0.00064 -0.00057 -0.00577 -0.00105 + 29 4PZ -0.00051 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 -0.00074 -0.00004 -0.00695 0.00116 + 31 5PY 0.00000 0.00025 0.00014 0.00333 -0.00075 + 32 5PZ -0.00020 0.00000 0.00000 0.00000 0.00000 + 33 3 Cl 1S 0.00000 -0.00069 0.00025 -0.00103 -0.00018 + 34 2S 0.00000 0.00203 -0.00083 0.00319 0.00184 + 35 3S 0.00000 -0.00342 0.00115 -0.00773 0.00252 + 36 4S 0.00000 0.00488 -0.00146 -0.00681 -0.00479 + 37 5S 0.00000 0.00587 -0.00211 0.00395 -0.00544 + 38 6PX 0.00000 0.00127 0.00389 -0.01326 -0.01447 + 39 6PY 0.00000 0.00799 -0.00326 0.00961 -0.00966 + 40 6PZ 0.00324 0.00000 0.00000 0.00000 0.00000 + 41 7PX 0.00000 -0.00357 -0.00962 0.03558 0.03923 + 42 7PY 0.00000 -0.01759 0.00741 -0.02507 0.02314 + 43 7PZ -0.00790 0.00000 0.00000 0.00000 0.00000 + 44 8PX 0.00000 -0.00282 -0.00591 0.03468 0.02956 + 45 8PY 0.00000 -0.00358 0.00257 -0.01293 0.00877 + 46 8PZ -0.00457 0.00000 0.00000 0.00000 0.00000 + 47 9PX 0.00000 -0.00040 -0.00004 0.00820 0.00293 + 48 9PY 0.00000 0.00115 -0.00035 0.00230 -0.00052 + 49 9PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 50 10D 0 0.00000 0.00158 -0.00058 0.00163 -0.00152 + 51 10D+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 -0.00080 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 0.00000 0.00267 -0.00089 0.00375 -0.00253 + 54 10D-2 0.00000 0.00037 -0.00093 -0.01039 -0.00145 + 55 11D 0 0.00000 -0.00094 0.00008 -0.00123 0.00091 + 56 11D+1 0.00007 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00012 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 -0.00176 0.00060 0.00123 0.00128 + 59 11D-2 0.00000 0.00013 -0.00004 -0.00174 -0.00046 + 26 27 28 29 30 + 26 3S 0.00045 + 27 4PX -0.00013 0.00402 + 28 4PY -0.00020 -0.00077 0.00030 + 29 4PZ 0.00000 0.00000 0.00000 0.00063 + 30 5PX 0.00047 -0.00097 -0.00003 0.00000 0.00073 + 31 5PY -0.00019 0.00049 -0.00001 0.00000 -0.00035 + 32 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000 + 33 3 Cl 1S 0.00064 -0.00028 0.00013 0.00000 -0.00036 + 34 2S -0.00236 0.00102 -0.00058 0.00000 0.00189 + 35 3S 0.00240 -0.00166 0.00034 0.00000 -0.00026 + 36 4S -0.00081 -0.00237 0.00203 0.00000 -0.00384 + 37 5S -0.00248 0.00011 0.00120 0.00000 -0.00267 + 38 6PX -0.00092 -0.00079 0.00007 0.00000 -0.00121 + 39 6PY -0.00373 0.00121 0.00179 0.00000 -0.00414 + 40 6PZ 0.00000 0.00000 0.00000 0.00093 0.00000 + 41 7PX 0.00181 0.00243 -0.00048 0.00000 0.00381 + 42 7PY 0.00838 -0.00329 -0.00404 0.00000 0.00978 + 43 7PZ 0.00000 0.00000 0.00000 -0.00250 0.00000 + 44 8PX 0.00140 0.00278 -0.00075 0.00000 0.00253 + 45 8PY 0.00233 -0.00249 -0.00119 0.00000 0.00308 + 46 8PZ 0.00000 0.00000 0.00000 -0.00283 0.00000 + 47 9PX 0.00013 0.00091 -0.00026 0.00000 0.00005 + 48 9PY -0.00048 0.00017 0.00017 0.00000 -0.00052 + 49 9PZ 0.00000 0.00000 0.00000 -0.00072 0.00000 + 50 10D 0 -0.00069 0.00012 0.00032 0.00000 -0.00076 + 51 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00090 0.00000 + 53 10D+2 -0.00117 0.00033 0.00051 0.00000 -0.00133 + 54 10D-2 -0.00010 -0.00125 0.00041 0.00000 0.00024 + 55 11D 0 0.00039 -0.00008 -0.00012 0.00000 0.00044 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 58 11D+2 0.00067 0.00036 -0.00035 0.00000 0.00058 + 59 11D-2 -0.00004 -0.00022 0.00006 0.00000 0.00000 + 31 32 33 34 35 + 31 5PY 0.00020 + 32 5PZ 0.00000 0.00014 + 33 3 Cl 1S 0.00049 0.00000 1.08792 + 34 2S -0.00207 0.00000 -0.31981 1.16606 + 35 3S 0.00156 0.00000 0.03431 -0.11638 0.27203 + 36 4S 0.00304 0.00000 0.04894 -0.17921 0.27602 + 37 5S 0.00105 0.00000 -0.00058 0.00184 0.00219 + 38 6PX 0.00149 0.00000 -0.00022 0.00010 -0.00253 + 39 6PY 0.00172 0.00000 0.00282 -0.01140 0.01633 + 40 6PZ 0.00000 0.00104 0.00000 0.00000 0.00000 + 41 7PX -0.00499 0.00000 0.00066 -0.00059 0.00684 + 42 7PY -0.00420 0.00000 -0.00704 0.02906 -0.03818 + 43 7PZ 0.00000 -0.00271 0.00000 0.00000 0.00000 + 44 8PX -0.00345 0.00000 0.00001 0.00136 0.00300 + 45 8PY -0.00146 0.00000 -0.00464 0.01660 -0.03226 + 46 8PZ 0.00000 -0.00238 0.00000 0.00000 0.00000 + 47 9PX -0.00019 0.00000 0.00003 -0.00002 0.00026 + 48 9PY 0.00017 0.00000 -0.00053 0.00185 -0.00217 + 49 9PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 + 50 10D 0 0.00030 0.00000 0.00017 -0.00099 0.00021 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00040 0.00000 0.00000 0.00000 + 53 10D+2 0.00053 0.00000 0.00040 -0.00206 0.00105 + 54 10D-2 -0.00015 0.00000 -0.00001 0.00001 -0.00024 + 55 11D 0 -0.00019 0.00000 0.00026 -0.00047 0.00314 + 56 11D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 58 11D+2 -0.00018 0.00000 0.00068 -0.00173 0.00655 + 59 11D-2 0.00001 0.00000 -0.00022 0.00086 -0.00086 + 36 37 38 39 40 + 36 4S 0.31259 + 37 5S 0.02318 0.01560 + 38 6PX 0.00052 0.00082 1.07377 + 39 6PY 0.04450 0.02296 0.00067 1.03295 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 1.07428 + 41 7PX -0.00136 -0.00024 -0.18252 -0.00183 0.00000 + 42 7PY -0.10748 -0.05188 -0.00201 -0.07775 0.00000 + 43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.18423 + 44 8PX -0.00327 -0.00059 -0.12669 -0.00235 0.00000 + 45 8PY -0.04998 -0.01422 0.00184 -0.02510 0.00000 + 46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.12675 + 47 9PX -0.00032 -0.00012 -0.01058 -0.00038 0.00000 + 48 9PY 0.00186 0.00302 -0.00091 0.00404 0.00000 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01171 + 50 10D 0 0.00602 0.00428 -0.00011 0.00598 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00028 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00052 + 53 10D+2 0.01102 0.00732 0.00009 0.01025 0.00000 + 54 10D-2 0.00013 0.00035 -0.00032 0.00075 0.00000 + 55 11D 0 -0.00006 -0.00222 -0.00195 -0.00272 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00131 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00341 + 58 11D+2 0.00096 -0.00396 -0.00036 -0.00479 0.00000 + 59 11D-2 -0.00068 0.00010 0.00134 0.00014 0.00000 + 41 42 43 44 45 + 41 7PX 0.44929 + 42 7PY 0.00523 0.18626 + 43 7PZ 0.00000 0.00000 0.45470 + 44 8PX 0.31791 0.00651 0.00000 0.22582 + 45 8PY -0.00464 0.05942 0.00000 -0.00154 0.02409 + 46 8PZ 0.00000 0.00000 0.31863 0.00000 0.00000 + 47 9PX 0.02455 0.00088 0.00000 0.01781 0.00013 + 48 9PY 0.00284 -0.00941 0.00000 0.00208 -0.00221 + 49 9PZ 0.00000 0.00000 0.02741 0.00000 0.00000 + 50 10D 0 0.00026 -0.01437 0.00000 0.00007 -0.00400 + 51 10D+1 0.00000 0.00000 -0.00073 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 -0.00048 0.00000 0.00000 + 53 10D+2 -0.00026 -0.02463 0.00000 -0.00031 -0.00686 + 54 10D-2 0.00152 -0.00179 0.00000 0.00027 -0.00103 + 55 11D 0 0.00504 0.00668 0.00000 0.00347 0.00124 + 56 11D+1 0.00000 0.00000 -0.00322 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 -0.00905 0.00000 0.00000 + 58 11D+2 0.00105 0.01162 0.00000 0.00080 0.00214 + 59 11D-2 -0.00351 -0.00020 0.00000 -0.00257 0.00008 + 46 47 48 49 50 + 46 8PZ 0.22517 + 47 9PX 0.00000 0.00159 + 48 9PY 0.00000 0.00020 0.00065 + 49 9PZ 0.02020 0.00000 0.00000 0.00218 + 50 10D 0 0.00000 -0.00001 0.00083 0.00000 0.00118 + 51 10D+1 -0.00049 0.00000 0.00000 -0.00003 0.00000 + 52 10D-1 -0.00191 0.00000 0.00000 -0.00086 0.00000 + 53 10D+2 0.00000 -0.00001 0.00142 0.00000 0.00202 + 54 10D-2 0.00000 -0.00036 -0.00005 0.00000 0.00009 + 55 11D 0 0.00000 0.00023 -0.00045 0.00000 -0.00061 + 56 11D+1 -0.00223 0.00000 0.00000 -0.00018 0.00000 + 57 11D-1 -0.00642 0.00000 0.00000 -0.00059 0.00000 + 58 11D+2 0.00000 0.00011 -0.00084 0.00000 -0.00108 + 59 11D-2 0.00000 -0.00024 -0.00001 0.00000 0.00002 + 51 52 53 54 55 + 51 10D+1 0.00000 + 52 10D-1 -0.00002 0.00132 + 53 10D+2 0.00000 0.00000 0.00347 + 54 10D-2 0.00000 0.00000 0.00007 0.00080 + 55 11D 0 0.00000 0.00000 -0.00105 0.00009 0.00044 + 56 11D+1 0.00001 -0.00002 0.00000 0.00000 0.00000 + 57 11D-1 0.00001 0.00007 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 0.00000 -0.00183 -0.00012 0.00068 + 59 11D-2 0.00000 0.00000 0.00003 0.00008 -0.00005 + 56 57 58 59 + 56 11D+1 0.00002 + 57 11D-1 0.00006 0.00018 + 58 11D+2 0.00000 0.00000 0.00127 + 59 11D-2 0.00000 0.00000 -0.00007 0.00004 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08891 + 2 2S -0.04089 0.46066 + 3 3S -0.04697 0.40889 0.61912 + 4 4S -0.00327 0.03190 0.07368 0.02087 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.60292 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.16143 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00556 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00278 0.03592 0.00953 -0.00097 0.11782 + 25 2S 0.00140 -0.01207 -0.03000 -0.00995 0.00606 + 26 3S -0.00002 0.00016 0.00102 0.00035 0.00002 + 27 4PX -0.00149 0.01308 0.00715 0.00028 0.01866 + 28 4PY -0.00003 0.00025 0.00001 0.00000 0.00184 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00033 -0.00101 0.00153 0.00004 0.00044 + 31 5PY 0.00003 -0.00022 -0.00004 -0.00006 -0.00019 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 34 2S 0.00000 0.00001 0.00061 -0.00008 0.00000 + 35 3S 0.00001 -0.00070 -0.00434 -0.00006 0.00000 + 36 4S 0.00083 -0.01034 -0.03277 -0.00686 0.00000 + 37 5S 0.00066 -0.00588 -0.01836 -0.00619 0.00000 + 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6PY 0.00000 -0.00001 -0.00059 -0.00011 0.00000 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00093 + 42 7PY -0.00011 0.00141 0.01255 0.00201 0.00000 + 43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8PX 0.00000 0.00000 0.00000 0.00000 -0.00536 + 45 8PY 0.00141 -0.01518 -0.02242 -0.00236 0.00000 + 46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9PX 0.00000 0.00000 0.00000 0.00000 -0.00109 + 48 9PY 0.00022 -0.00203 -0.00591 -0.00172 0.00000 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 10D 0 -0.00002 0.00043 0.00109 0.00006 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 -0.00007 0.00131 0.00340 0.00017 0.00000 + 54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00131 + 55 11D 0 0.00021 -0.00153 -0.00265 -0.00012 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00071 -0.00511 -0.00791 -0.00053 0.00000 + 59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00065 + 6 7 8 9 10 + 6 5PY 0.41238 + 7 5PZ 0.00000 0.84985 + 8 6PX 0.00000 0.00000 0.17934 + 9 6PY 0.17415 0.00000 0.00000 0.30324 + 10 6PZ 0.00000 0.30557 0.00000 0.00000 0.43783 + 11 7PX 0.00000 0.00000 0.01250 0.00000 0.00000 + 12 7PY 0.00553 0.00000 0.00000 0.02157 0.00000 + 13 7PZ 0.00000 0.01116 0.00000 0.00000 0.03551 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00454 0.00000 0.12579 0.00284 0.00000 + 25 2S -0.00131 0.00000 0.01397 -0.00413 0.00000 + 26 3S -0.00006 0.00000 0.00010 -0.00027 0.00000 + 27 4PX 0.00160 0.00000 0.00246 0.00043 0.00000 + 28 4PY 0.00129 0.00000 0.00085 0.00298 0.00000 + 29 4PZ 0.00000 0.00619 0.00000 0.00000 0.00905 + 30 5PX -0.00066 0.00000 0.00133 -0.00141 0.00000 + 31 5PY 0.00146 0.00000 -0.00020 0.00416 0.00000 + 32 5PZ 0.00000 0.00271 0.00000 0.00000 0.00684 + 33 3 Cl 1S 0.00000 0.00000 0.00000 0.00004 0.00000 + 34 2S -0.00002 0.00000 0.00000 -0.00031 0.00000 + 35 3S 0.00266 0.00000 0.00000 0.00897 0.00000 + 36 4S -0.00694 0.00000 0.00000 -0.03900 0.00000 + 37 5S -0.00499 0.00000 0.00000 -0.02258 0.00000 + 38 6PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 39 6PY -0.00036 0.00000 0.00000 -0.00688 0.00000 + 40 6PZ 0.00000 0.00001 0.00000 0.00000 0.00035 + 41 7PX 0.00000 0.00000 -0.00454 0.00000 0.00000 + 42 7PY 0.03645 0.00000 0.00000 0.11212 0.00000 + 43 7PZ 0.00000 -0.00124 0.00000 0.00000 -0.00988 + 44 8PX 0.00000 0.00000 -0.01377 0.00000 0.00000 + 45 8PY 0.01689 0.00000 0.00000 0.03561 0.00000 + 46 8PZ 0.00000 -0.00822 0.00000 0.00000 -0.03074 + 47 9PX 0.00000 0.00000 -0.00306 0.00000 0.00000 + 48 9PY 0.00007 0.00000 0.00000 0.00079 0.00000 + 49 9PZ 0.00000 -0.00184 0.00000 0.00000 -0.00717 + 50 10D 0 0.00214 0.00000 0.00000 0.00260 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00203 0.00000 0.00000 0.00618 + 53 10D+2 0.00628 0.00000 0.00000 0.00765 0.00000 + 54 10D-2 0.00000 0.00000 0.00302 0.00000 0.00000 + 55 11D 0 -0.00094 0.00000 0.00000 -0.00068 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00063 0.00000 0.00000 0.00159 + 58 11D+2 -0.00287 0.00000 0.00000 -0.00213 0.00000 + 59 11D-2 0.00000 0.00000 0.00100 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00369 + 12 7PY 0.00000 0.00494 + 13 7PZ 0.00000 0.00000 0.01021 + 14 8D 0 0.00000 0.00000 0.00000 0.00040 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00027 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00017 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.01198 -0.00024 0.00000 0.00100 0.00000 + 25 2S 0.00174 -0.00058 0.00000 0.00002 0.00000 + 26 3S -0.00010 -0.00010 0.00000 0.00000 0.00000 + 27 4PX -0.00050 -0.00001 0.00000 0.00010 0.00000 + 28 4PY 0.00001 0.00023 0.00000 0.00001 0.00000 + 29 4PZ 0.00000 0.00000 0.00064 0.00000 0.00018 + 30 5PX 0.00071 -0.00009 0.00000 0.00000 0.00000 + 31 5PY -0.00002 0.00045 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00121 0.00000 0.00002 + 33 3 Cl 1S 0.00000 0.00001 0.00000 0.00000 0.00000 + 34 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 + 35 3S 0.00000 0.00075 0.00000 0.00011 0.00000 + 36 4S 0.00000 -0.00815 0.00000 0.00002 0.00000 + 37 5S 0.00000 -0.00657 0.00000 -0.00001 0.00000 + 38 6PX 0.00013 0.00000 0.00000 0.00000 0.00000 + 39 6PY 0.00000 -0.00012 0.00000 -0.00001 0.00000 + 40 6PZ 0.00000 0.00000 0.00031 0.00000 0.00000 + 41 7PX -0.00304 0.00000 0.00000 0.00000 0.00000 + 42 7PY 0.00000 0.00173 0.00000 0.00037 0.00000 + 43 7PZ 0.00000 0.00000 -0.00737 0.00000 0.00000 + 44 8PX -0.00750 0.00000 0.00000 0.00000 0.00000 + 45 8PY 0.00000 0.00002 0.00000 0.00003 0.00000 + 46 8PZ 0.00000 0.00000 -0.01840 0.00000 0.00000 + 47 9PX -0.00159 0.00000 0.00000 0.00000 0.00000 + 48 9PY 0.00000 0.00066 0.00000 0.00000 0.00000 + 49 9PZ 0.00000 0.00000 -0.00405 0.00000 0.00000 + 50 10D 0 0.00000 -0.00005 0.00000 0.00003 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00036 0.00000 0.00000 + 53 10D+2 0.00000 -0.00015 0.00000 0.00006 0.00000 + 54 10D-2 0.00015 0.00000 0.00000 0.00000 0.00000 + 55 11D 0 0.00000 0.00012 0.00000 -0.00001 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00036 0.00000 0.00000 + 58 11D+2 0.00000 0.00043 0.00000 0.00001 0.00000 + 59 11D-2 0.00012 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00019 + 17 8D+2 0.00000 0.00150 + 18 8D-2 0.00000 0.00000 0.00031 + 19 9D 0 0.00000 0.00000 0.00000 0.00157 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00057 + 21 9D-1 0.00024 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00046 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00034 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00359 0.00012 -0.00216 0.00000 + 25 2S 0.00000 0.00000 -0.00001 0.00016 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00030 0.00004 0.00011 0.00000 + 28 4PY 0.00000 0.00004 0.00005 -0.00001 0.00000 + 29 4PZ -0.00002 0.00000 0.00000 0.00000 0.00045 + 30 5PX 0.00000 0.00006 0.00000 -0.00018 0.00000 + 31 5PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00013 + 33 3 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000 + 34 2S 0.00000 -0.00001 0.00000 -0.00017 0.00000 + 35 3S 0.00000 0.00040 0.00000 0.00097 0.00000 + 36 4S 0.00000 0.00011 0.00000 -0.00029 0.00000 + 37 5S 0.00000 -0.00004 0.00000 -0.00021 0.00000 + 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6PY 0.00000 -0.00002 0.00000 -0.00032 0.00000 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 7PX 0.00000 0.00000 0.00035 0.00000 0.00000 + 42 7PY 0.00000 0.00136 0.00000 0.00347 0.00000 + 43 7PZ 0.00032 0.00000 0.00000 0.00000 0.00000 + 44 8PX 0.00000 0.00000 0.00044 0.00000 0.00000 + 45 8PY 0.00000 0.00012 0.00000 0.00018 0.00000 + 46 8PZ 0.00038 0.00000 0.00000 0.00000 0.00000 + 47 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 48 9PY 0.00000 0.00001 0.00000 0.00004 0.00000 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 10D 0 0.00000 0.00008 0.00000 0.00018 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00005 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 0.00000 0.00026 0.00000 0.00008 0.00000 + 54 10D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 55 11D 0 0.00000 0.00001 0.00000 -0.00014 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 57 11D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 -0.00003 0.00000 0.00019 0.00000 + 59 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00126 + 22 9D+2 0.00000 0.00538 + 23 9D-2 0.00000 0.00000 0.00281 + 24 2 H 1S 0.00000 -0.00448 -0.00343 0.40402 + 25 2S 0.00000 -0.00039 -0.00012 0.01681 0.01892 + 26 3S 0.00000 -0.00001 0.00000 -0.00056 0.00183 + 27 4PX 0.00000 0.00038 -0.00014 0.00000 0.00000 + 28 4PY 0.00000 -0.00026 0.00058 0.00000 0.00000 + 29 4PZ -0.00012 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00037 0.00000 0.00000 0.00000 + 31 5PY 0.00000 -0.00005 -0.00010 0.00000 0.00000 + 32 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 33 3 Cl 1S 0.00000 0.00002 0.00000 0.00000 0.00000 + 34 2S 0.00000 -0.00044 0.00000 0.00000 0.00012 + 35 3S 0.00000 0.00209 0.00000 -0.00029 0.00074 + 36 4S 0.00000 -0.00243 0.00000 -0.00116 -0.00271 + 37 5S 0.00000 -0.00070 0.00000 0.00156 -0.00514 + 38 6PX 0.00000 0.00000 -0.00022 0.00001 0.00018 + 39 6PY 0.00000 -0.00096 0.00000 0.00002 -0.00024 + 40 6PZ -0.00019 0.00000 0.00000 0.00000 0.00000 + 41 7PX 0.00000 0.00000 0.00457 -0.00120 -0.00479 + 42 7PY 0.00000 0.00982 0.00000 -0.00171 0.00573 + 43 7PZ 0.00375 0.00000 0.00000 0.00000 0.00000 + 44 8PX 0.00000 0.00000 0.00396 -0.00790 -0.01156 + 45 8PY 0.00000 0.00032 0.00000 -0.00597 0.00696 + 46 8PZ 0.00307 0.00000 0.00000 0.00000 0.00000 + 47 9PX 0.00000 0.00000 0.00001 -0.00234 -0.00160 + 48 9PY 0.00000 0.00014 0.00000 0.00133 -0.00058 + 49 9PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 50 10D 0 0.00000 0.00009 0.00000 -0.00009 0.00012 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00051 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 0.00000 0.00075 0.00000 -0.00021 0.00021 + 54 10D-2 0.00000 0.00000 0.00059 0.00075 0.00016 + 55 11D 0 0.00000 0.00024 0.00000 0.00039 -0.00028 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 -0.00009 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 -0.00007 0.00000 -0.00041 -0.00041 + 59 11D-2 0.00000 0.00000 0.00003 0.00075 0.00019 + 26 27 28 29 30 + 26 3S 0.00090 + 27 4PX 0.00000 0.00805 + 28 4PY 0.00000 0.00000 0.00059 + 29 4PZ 0.00000 0.00000 0.00000 0.00126 + 30 5PX 0.00000 -0.00090 0.00000 0.00000 0.00146 + 31 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00027 0.00000 + 33 3 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 + 34 2S -0.00024 0.00000 0.00000 0.00000 0.00013 + 35 3S 0.00097 -0.00003 -0.00001 0.00000 -0.00007 + 36 4S -0.00060 -0.00018 -0.00032 0.00000 -0.00155 + 37 5S -0.00326 0.00001 -0.00018 0.00000 -0.00095 + 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6PY -0.00004 0.00000 0.00000 0.00000 -0.00012 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 7PX -0.00009 -0.00003 -0.00002 0.00000 0.00019 + 42 7PY 0.00082 -0.00015 0.00033 0.00000 0.00254 + 43 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 44 8PX -0.00025 0.00005 -0.00016 0.00000 0.00076 + 45 8PY 0.00086 -0.00052 0.00035 0.00000 0.00174 + 46 8PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 + 47 9PX -0.00006 0.00010 -0.00002 0.00000 0.00003 + 48 9PY -0.00042 0.00001 0.00000 0.00000 -0.00018 + 49 9PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 + 50 10D 0 0.00001 0.00000 0.00002 0.00000 0.00003 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 53 10D+2 0.00001 -0.00002 0.00003 0.00000 0.00025 + 54 10D-2 0.00000 0.00004 0.00004 0.00000 0.00001 + 55 11D 0 -0.00002 0.00001 -0.00003 0.00000 -0.00003 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 58 11D+2 -0.00003 -0.00011 -0.00005 0.00000 -0.00036 + 59 11D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 31 32 33 34 35 + 31 5PY 0.00041 + 32 5PZ 0.00000 0.00028 + 33 3 Cl 1S -0.00001 0.00000 2.17584 + 34 2S 0.00030 0.00000 -0.17669 2.33212 + 35 3S -0.00085 0.00000 -0.00360 -0.03852 0.54407 + 36 4S -0.00248 0.00000 0.00453 -0.11024 0.46568 + 37 5S -0.00075 0.00000 -0.00002 0.00051 0.00219 + 38 6PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 39 6PY -0.00007 0.00000 0.00000 0.00000 0.00000 + 40 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 41 7PX -0.00130 0.00000 0.00000 0.00000 0.00000 + 42 7PY 0.00147 0.00000 0.00000 0.00000 0.00000 + 43 7PZ 0.00000 -0.00049 0.00000 0.00000 0.00000 + 44 8PX -0.00196 0.00000 0.00000 0.00000 0.00000 + 45 8PY 0.00083 0.00000 0.00000 0.00000 0.00000 + 46 8PZ 0.00000 -0.00138 0.00000 0.00000 0.00000 + 47 9PX -0.00007 0.00000 0.00000 0.00000 0.00000 + 48 9PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 49 9PZ 0.00000 -0.00033 0.00000 0.00000 0.00000 + 50 10D 0 0.00003 0.00000 0.00000 0.00000 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 53 10D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 54 10D-2 -0.00003 0.00000 0.00000 0.00000 0.00000 + 55 11D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 58 11D+2 0.00002 0.00000 0.00000 0.00000 0.00000 + 59 11D-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4S 0.62518 + 37 5S 0.03651 0.03120 + 38 6PX 0.00000 0.00000 2.14753 + 39 6PY 0.00000 0.00000 0.00000 2.06589 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 2.14857 + 41 7PX 0.00000 0.00000 -0.12419 0.00000 0.00000 + 42 7PY 0.00000 0.00000 0.00000 -0.05290 0.00000 + 43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12535 + 44 8PX 0.00000 0.00000 -0.02269 0.00000 0.00000 + 45 8PY 0.00000 0.00000 0.00000 -0.00450 0.00000 + 46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02270 + 47 9PX 0.00000 0.00000 -0.00044 0.00000 0.00000 + 48 9PY 0.00000 0.00000 0.00000 0.00017 0.00000 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00049 + 50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 7PX 0.89858 + 42 7PY 0.00000 0.37251 + 43 7PZ 0.00000 0.00000 0.90939 + 44 8PX 0.39382 0.00000 0.00000 0.45164 + 45 8PY 0.00000 0.07361 0.00000 0.00000 0.04818 + 46 8PZ 0.00000 0.00000 0.39471 0.00000 0.00000 + 47 9PX 0.00991 0.00000 0.00000 0.02256 0.00000 + 48 9PY 0.00000 -0.00380 0.00000 0.00000 -0.00280 + 49 9PZ 0.00000 0.00000 0.01107 0.00000 0.00000 + 50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 8PZ 0.45034 + 47 9PX 0.00000 0.00318 + 48 9PY 0.00000 0.00000 0.00130 + 49 9PZ 0.02559 0.00000 0.00000 0.00435 + 50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00236 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00072 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 10D+1 0.00000 + 52 10D-1 0.00000 0.00263 + 53 10D+2 0.00000 0.00000 0.00693 + 54 10D-2 0.00000 0.00000 0.00000 0.00161 + 55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00088 + 56 11D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00009 0.00000 0.00000 0.00000 + 58 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000 + 59 11D-2 0.00000 0.00000 0.00000 0.00009 0.00000 + 56 57 58 59 + 56 11D+1 0.00005 + 57 11D-1 0.00000 0.00037 + 58 11D+2 0.00000 0.00000 0.00253 + 59 11D-2 0.00000 0.00000 0.00000 0.00009 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99906 0.99953 0.99953 0.00000 + 2 2S 0.85906 0.42953 0.42953 0.00000 + 3 3S 0.96660 0.48330 0.48330 0.00000 + 4 4S 0.09707 0.04854 0.04854 0.00000 + 5 5PX 0.90914 0.45457 0.45457 0.00000 + 6 5PY 0.64727 0.32364 0.32364 0.00000 + 7 5PZ 1.16684 0.58342 0.58342 0.00000 + 8 6PX 0.48038 0.24019 0.24019 0.00000 + 9 6PY 0.59977 0.29988 0.29988 0.00000 + 10 6PZ 0.75514 0.37757 0.37757 0.00000 + 11 7PX 0.02384 0.01192 0.01192 0.00000 + 12 7PY 0.02034 0.01017 0.01017 0.00000 + 13 7PZ 0.02994 0.01497 0.01497 0.00000 + 14 8D 0 0.00230 0.00115 0.00115 0.00000 + 15 8D+1 0.00068 0.00034 0.00034 0.00000 + 16 8D-1 0.00114 0.00057 0.00057 0.00000 + 17 8D+2 0.00818 0.00409 0.00409 0.00000 + 18 8D-2 0.00166 0.00083 0.00083 0.00000 + 19 9D 0 0.00363 0.00182 0.00182 0.00000 + 20 9D+1 0.00136 0.00068 0.00068 0.00000 + 21 9D-1 0.00839 0.00419 0.00419 0.00000 + 22 9D+2 0.01027 0.00513 0.00513 0.00000 + 23 9D-2 0.00888 0.00444 0.00444 0.00000 + 24 2 H 1S 0.70288 0.35144 0.35144 0.00000 + 25 2S -0.01055 -0.00527 -0.00527 0.00000 + 26 3S 0.00095 0.00047 0.00047 0.00000 + 27 4PX 0.04876 0.02438 0.02438 0.00000 + 28 4PY 0.00845 0.00422 0.00422 0.00000 + 29 4PZ 0.01746 0.00873 0.00873 0.00000 + 30 5PX 0.00444 0.00222 0.00222 0.00000 + 31 5PY 0.00078 0.00039 0.00039 0.00000 + 32 5PZ 0.00936 0.00468 0.00468 0.00000 + 33 3 Cl 1S 2.00011 1.00005 1.00005 0.00000 + 34 2S 2.00705 1.00352 1.00352 0.00000 + 35 3S 0.98112 0.49056 0.49056 0.00000 + 36 4S 0.90686 0.45343 0.45343 0.00000 + 37 5S -0.00318 -0.00159 -0.00159 0.00000 + 38 6PX 2.00052 1.00026 1.00026 0.00000 + 39 6PY 1.99883 0.99942 0.99942 0.00000 + 40 6PZ 2.00052 1.00026 1.00026 0.00000 + 41 7PX 1.16730 0.58365 0.58365 0.00000 + 42 7PY 0.57963 0.28981 0.28981 0.00000 + 43 7PZ 1.17488 0.58744 0.58744 0.00000 + 44 8PX 0.80209 0.40104 0.40104 0.00000 + 45 8PY 0.13337 0.06669 0.06669 0.00000 + 46 8PZ 0.79229 0.39614 0.39614 0.00000 + 47 9PX 0.02554 0.01277 0.01277 0.00000 + 48 9PY -0.01269 -0.00635 -0.00635 0.00000 + 49 9PZ 0.02702 0.01351 0.01351 0.00000 + 50 10D 0 0.00838 0.00419 0.00419 0.00000 + 51 10D+1 0.00001 0.00001 0.00001 0.00000 + 52 10D-1 0.01194 0.00597 0.00597 0.00000 + 53 10D+2 0.02479 0.01239 0.01239 0.00000 + 54 10D-2 0.00778 0.00389 0.00389 0.00000 + 55 11D 0 -0.00530 -0.00265 -0.00265 0.00000 + 56 11D+1 0.00006 0.00003 0.00003 0.00000 + 57 11D-1 0.00300 0.00150 0.00150 0.00000 + 58 11D+2 -0.01831 -0.00915 -0.00915 0.00000 + 59 11D-2 0.00294 0.00147 0.00147 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 8.323673 0.349137 -0.071881 + 2 H 0.349137 0.470754 -0.037344 + 3 Cl -0.071881 -0.037344 16.725750 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 Cl 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.600929 0.000000 + 2 H 0.217454 0.000000 + 3 Cl 0.383475 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.383475 0.000000 + 3 Cl 0.383475 0.000000 + Electronic spatial extent (au): = 105.6856 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.6193 Y= 0.2868 Z= 0.0000 Tot= 1.6445 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.0357 YY= -16.7321 ZZ= -19.4096 + XY= -2.6821 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6901 YY= 0.9937 ZZ= -1.6838 + XY= -2.6821 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.3538 YYY= 1.4083 ZZZ= 0.0000 XYY= -3.6047 + XXY= 3.8580 XXZ= 0.0000 XZZ= -0.1906 YZZ= 0.9075 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.2435 YYYY= -79.9135 ZZZZ= -19.9828 XXXY= -0.9335 + XXXZ= 0.0000 YYYX= -3.7486 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -15.7057 XXZZ= -6.8570 YYZZ= -19.5198 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4701 + N-N= 5.073237965498D+01 E-N=-1.374483250983D+03 KE= 5.347118242164D+02 + Symmetry A' KE= 4.839921781633D+02 + Symmetry A" KE= 5.071964605303D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.893020 137.135162 + 2 O -20.657476 29.204721 + 3 O -10.613725 21.784722 + 4 O -8.081822 20.620325 + 5 O -8.077124 20.656824 + 6 O -8.076884 20.657165 + 7 O -1.414026 2.676168 + 8 O -1.065689 3.110486 + 9 O -0.721156 2.045146 + 10 O -0.611821 2.177963 + 11 O -0.601899 2.337660 + 12 O -0.471363 2.424875 + 13 O -0.447257 2.524695 + 14 V 0.033116 0.266776 + 15 V 0.065877 1.018785 + 16 V 0.134426 0.264902 + 17 V 0.138110 0.267465 + 18 V 0.165152 1.383479 + 19 V 0.188715 0.357265 + 20 V 0.203426 0.738355 + 21 V 0.220231 0.576325 + 22 V 0.228954 0.378385 + 23 V 0.294186 0.570950 + 24 V 0.366799 0.531353 + 25 V 0.390208 0.639494 + 26 V 0.408932 0.669446 + 27 V 0.508545 0.866174 + 28 V 0.511876 0.782312 + 29 V 0.533733 0.985553 + 30 V 0.595438 1.052818 + 31 V 0.632676 1.433686 + 32 V 0.677052 1.894118 + 33 V 0.861476 1.849889 + 34 V 0.893925 3.321454 + 35 V 0.957770 2.982804 + 36 V 0.978457 2.342688 + 37 V 1.099642 1.389268 + 38 V 1.130640 2.448385 + 39 V 1.135874 1.604539 + 40 V 1.159582 1.530996 + 41 V 1.290324 2.973465 + 42 V 1.366150 2.707912 + 43 V 1.390863 2.529489 + 44 V 1.399426 2.555350 + 45 V 1.405826 3.100872 + 46 V 1.485910 2.834166 + 47 V 1.518281 3.318996 + 48 V 1.534073 2.888853 + 49 V 1.659510 3.559528 + 50 V 2.038887 2.422687 + 51 V 2.177209 2.916651 + 52 V 2.405600 4.593408 + 53 V 2.660425 4.977662 + 54 V 2.825625 4.313074 + 55 V 3.627004 4.891756 + 56 V 3.638239 4.924031 + 57 V 3.656117 4.934297 + 58 V 3.700975 5.040672 + 59 V 4.133766 5.693422 + Total kinetic energy from orbitals= 5.347118242164D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:03:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1H1O1\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,1\O\H,1,0.96804646\Cl,1,1.7074574,2,102.46612245\\Version= + ES64L-G09RevD.01\State=1-A'\HF=-534.8865977\MP2=-535.2537908\MP3=-535. + 2663363\PUHF=-534.8865977\PMP2-0=-535.2537908\MP4SDQ=-535.2711468\CCSD + =-535.2704728\CCSD(T)=-535.2823921\RMSD=2.856e-09\PG=CS [SG(Cl1H1O1)]\ + \@ + + + FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. + Job cpu time: 0 days 0 hours 1 minutes 1.1 seconds. + File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:03:50 2019. diff --git a/G09/Small_core/Molecules/avdz/HOCl.xyz b/G09/Small_core/Molecules/avdz/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Small_core/Molecules/avdz/Li2.inp b/G09/Small_core/Molecules/avdz/Li2.inp new file mode 100644 index 0000000..f031d00 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Li2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Small_core/Molecules/avdz/Li2.out b/G09/Small_core/Molecules/avdz/Li2.out new file mode 100644 index 0000000..311d0fe --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Li2.out @@ -0,0 +1,2063 @@ + Entering Gaussian System, Link 0=g09 + Input=Li2.inp + Output=Li2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7412.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7413. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:03:50 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + Li 1 R + Variables: + R 2.72128 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 7 + AtmWgt= 7.0160045 7.0160045 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 -4.0100000 + NMagM= 3.2564240 3.2564240 + AtZNuc= 3.0000000 3.0000000 + Leave Link 101 at Fri Apr 5 16:03:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 3 0 0.000000 0.000000 2.721280 + --------------------------------------------------------------------- + Stoichiometry Li2 + Framework group D*H[C*(Li.Li)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 1.360640 + 2 3 0 0.000000 0.000000 -1.360640 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 + Leave Link 202 at Fri Apr 5 16:03:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 + 0.8634540000D-02 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617 + 0.5627360000D-02 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 2.571236842617 + 0.7236143000D-01 0.1000000000D+01 + Atom Li2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li2 Shell 11 S 6 bf 25 - 25 0.000000000000 0.000000000000 -2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -2.571236842617 + 0.8634540000D-02 0.1000000000D+01 + Atom Li2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.571236842617 + 0.5627360000D-02 0.1000000000D+01 + Atom Li2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + Atom Li2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -2.571236842617 + 0.7236143000D-01 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 5 symmetry adapted cartesian basis functions of B2G symmetry. + There are 5 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 13 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 84 primitive gaussians, 50 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 1.7501304918 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:03:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 1.65D-03 NBF= 11 2 5 5 2 11 5 5 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 + Leave Link 302 at Fri Apr 5 16:03:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:03:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.8377769048999 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) + (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) + (PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 16:03:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456075. + IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641 + LenX= 33366641 LenY= 33363700 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.8596724072452 + DIIS: error= 1.36D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8596724072452 IErMin= 1 ErrMin= 1.36D-02 + ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-03 BMatP= 3.78D-03 + IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.86D-03 MaxDP=2.96D-02 OVMax= 1.00D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -14.8640156314413 Delta-E= -0.004343224196 Rises=F Damp=T + DIIS: error= 8.07D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8640156314413 IErMin= 2 ErrMin= 8.07D-03 + ErrMax= 8.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 3.78D-03 + IDIUse=3 WtCom= 9.19D-01 WtEn= 8.07D-02 + Coeff-Com: -0.124D+01 0.224D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.114D+01 0.214D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.97D-03 MaxDP=1.65D-02 DE=-4.34D-03 OVMax= 3.36D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -14.8700684243343 Delta-E= -0.006052792893 Rises=F Damp=F + DIIS: error= 9.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8700684243343 IErMin= 3 ErrMin= 9.30D-04 + ErrMax= 9.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-06 BMatP= 1.21D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.30D-03 + Coeff-Com: 0.660D+00-0.120D+01 0.154D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.654D+00-0.119D+01 0.154D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.89D-04 MaxDP=2.81D-03 DE=-6.05D-03 OVMax= 1.40D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -14.8701452562177 Delta-E= -0.000076831883 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8701452562177 IErMin= 4 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 9.86D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: -0.223D+00 0.408D+00-0.584D+00 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.222D+00 0.408D+00-0.583D+00 0.140D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.52D-05 MaxDP=3.40D-04 DE=-7.68D-05 OVMax= 1.82D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -14.8701466956946 Delta-E= -0.000001439477 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8701466956946 IErMin= 5 ErrMin= 1.97D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-01-0.302D-01 0.558D-01-0.334D+00 0.129D+01 + Coeff: 0.163D-01-0.302D-01 0.558D-01-0.334D+00 0.129D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=9.21D-06 MaxDP=1.02D-04 DE=-1.44D-06 OVMax= 4.12D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -14.8701467607473 Delta-E= -0.000000065053 Rises=F Damp=F + DIIS: error= 3.58D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8701467607473 IErMin= 6 ErrMin= 3.58D-06 + ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 5.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.652D-02 0.121D-01-0.229D-01 0.123D+00-0.540D+00 0.143D+01 + Coeff: -0.652D-02 0.121D-01-0.229D-01 0.123D+00-0.540D+00 0.143D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.12D-06 MaxDP=2.86D-05 DE=-6.51D-08 OVMax= 8.42D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -14.8701467629020 Delta-E= -0.000000002155 Rises=F Damp=F + DIIS: error= 4.40D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8701467629020 IErMin= 7 ErrMin= 4.40D-07 + ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.661D-03 0.179D-02-0.860D-02 0.487D-01-0.250D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.352D-03-0.661D-03 0.179D-02-0.860D-02 0.487D-01-0.250D+00 + Coeff: 0.121D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=4.63D-07 MaxDP=4.81D-06 DE=-2.15D-09 OVMax= 1.07D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -14.8701467629363 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 3.12D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8701467629363 IErMin= 8 ErrMin= 3.12D-08 + ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 2.57D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.820D-04 0.154D-03-0.406D-03 0.169D-02-0.987D-02 0.565D-01 + Coeff-Com: -0.301D+00 0.125D+01 + Coeff: -0.820D-04 0.154D-03-0.406D-03 0.169D-02-0.987D-02 0.565D-01 + Coeff: -0.301D+00 0.125D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.21D-08 MaxDP=2.26D-07 DE=-3.43D-11 OVMax= 5.60D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -14.8701467629364 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.72D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8701467629364 IErMin= 9 ErrMin= 8.72D-09 + ErrMax= 8.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-16 BMatP= 1.35D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-04 0.313D-04-0.315D-04 0.164D-03-0.806D-04-0.509D-02 + Coeff-Com: 0.419D-01-0.314D+00 0.128D+01 + Coeff: -0.172D-04 0.313D-04-0.315D-04 0.164D-03-0.806D-04-0.509D-02 + Coeff: 0.419D-01-0.314D+00 0.128D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.41D-09 MaxDP=2.62D-08 DE=-9.95D-14 OVMax= 1.24D-07 + + SCF Done: E(ROHF) = -14.8701467629 A.U. after 9 cycles + NFock= 9 Conv=0.34D-08 -V/T= 1.9973 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.491107488705D+01 PE=-3.798740980460D+01 EE= 6.456057662774D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:03:51 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 3 NBE= 3 NFC= 0 NFV= 0 + NROrb= 46 NOA= 3 NOB= 3 NVA= 43 NVB= 43 + + **** Warning!!: The largest alpha MO coefficient is 0.11212211D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11212211D+02 + + Singles contribution to E2= -0.1042612695D-15 + Leave Link 801 at Fri Apr 5 16:03:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 33342057 + LASXX= 18674 LTotXX= 18674 LenRXX= 39363 + LTotAB= 20689 MaxLAS= 100464 LenRXY= 0 + NonZer= 58037 LenScr= 720896 LnRSAI= 100464 + LnScr1= 720896 LExtra= 0 Total= 1581619 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33342057 + LASXX= 18674 LTotXX= 18674 LenRXX= 36406 + LTotAB= 17732 MaxLAS= 100464 LenRXY= 0 + NonZer= 55080 LenScr= 720896 LnRSAI= 100464 + LnScr1= 720896 LExtra= 0 Total= 1578662 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1770108380D-04 E2= -0.5807127894D-04 + alpha-beta T2 = 0.3278158724D-01 E2= -0.2023783055D-01 + beta-beta T2 = 0.1770108380D-04 E2= -0.5807127894D-04 + ANorm= 0.1016276040D+01 + E2 = -0.2035397311D-01 EUMP2 = -0.14890500736042D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14870146763D+02 E(PMP2)= -0.14890500736D+02 + Leave Link 804 at Fri Apr 5 16:03:52 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.69891236D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.1948794D-03 conv= 1.00D-05. + RLE energy= -0.0197225774 + E3= -0.63375144D-02 EROMP3= -0.14896838250D+02 + E4(SDQ)= -0.27148737D-02 ROMP4(SDQ)= -0.14899553124D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19702364E-01 E(Corr)= -14.889849127 + NORM(A)= 0.10151438D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 8.1654504D-02 conv= 1.00D-05. + RLE energy= -0.0202338111 + DE(Corr)= -0.25850135E-01 E(CORR)= -14.895996898 Delta=-6.15D-03 + NORM(A)= 0.10160772D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.8179220D-02 conv= 1.00D-05. + RLE energy= -0.0228675398 + DE(Corr)= -0.26088050E-01 E(CORR)= -14.896234813 Delta=-2.38D-04 + NORM(A)= 0.10217950D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.1289999D-02 conv= 1.00D-05. + RLE energy= -0.0477088893 + DE(Corr)= -0.27385493E-01 E(CORR)= -14.897532256 Delta=-1.30D-03 + NORM(A)= 0.11356609D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2186996D-01 conv= 1.00D-05. + RLE energy= -0.0420403236 + DE(Corr)= -0.38653609E-01 E(CORR)= -14.908800372 Delta=-1.13D-02 + NORM(A)= 0.11006675D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.6543470D-02 conv= 1.00D-05. + RLE energy= -0.0311592433 + DE(Corr)= -0.36290175E-01 E(CORR)= -14.906436938 Delta= 2.36D-03 + NORM(A)= 0.10485287D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.2373596D-03 conv= 1.00D-05. + RLE energy= -0.0326629215 + DE(Corr)= -0.31448915E-01 E(CORR)= -14.901595678 Delta= 4.84D-03 + NORM(A)= 0.10553264D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.9193689D-03 conv= 1.00D-05. + RLE energy= -0.0316841240 + DE(Corr)= -0.32183313E-01 E(CORR)= -14.902330076 Delta=-7.34D-04 + NORM(A)= 0.10508721D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.2553447D-04 conv= 1.00D-05. + RLE energy= -0.0317329312 + DE(Corr)= -0.31707949E-01 E(CORR)= -14.901854711 Delta= 4.75D-04 + NORM(A)= 0.10510921D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0403069D-04 conv= 1.00D-05. + RLE energy= -0.0317279764 + DE(Corr)= -0.31730756E-01 E(CORR)= -14.901877519 Delta=-2.28D-05 + NORM(A)= 0.10510684D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.6490496D-05 conv= 1.00D-05. + RLE energy= -0.0317285256 + DE(Corr)= -0.31728367E-01 E(CORR)= -14.901875130 Delta= 2.39D-06 + NORM(A)= 0.10510697D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.6102113D-06 conv= 1.00D-05. + RLE energy= -0.0317289388 + DE(Corr)= -0.31728717E-01 E(CORR)= -14.901875480 Delta=-3.51D-07 + NORM(A)= 0.10510713D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.0724714D-06 conv= 1.00D-05. + RLE energy= -0.0317289163 + DE(Corr)= -0.31728910E-01 E(CORR)= -14.901875673 Delta=-1.93D-07 + NORM(A)= 0.10510713D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5983122D-06 conv= 1.00D-05. + RLE energy= -0.0317289118 + DE(Corr)= -0.31728917E-01 E(CORR)= -14.901875680 Delta=-6.80D-09 + NORM(A)= 0.10510712D+01 + CI/CC converged in 14 iterations to DelEn=-6.80D-09 Conv= 1.00D-07 ErrA1= 1.60D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 3 3 12 12 -0.104217D+00 + ABAB 3 3 13 13 -0.104217D+00 + Largest amplitude= 1.04D-01 + Time for triples= 11.89 seconds. + T4(CCSD)= -0.66914408D-04 + T5(CCSD)= 0.29859487D-06 + CCSD(T)= -0.14901942296D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 15.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) + (PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -2.45113 -2.45085 -0.18013 + Alpha virt. eigenvalues -- 0.00218 0.01162 0.01162 0.01196 0.01565 + Alpha virt. eigenvalues -- 0.01822 0.01822 0.02832 0.04215 0.04215 + Alpha virt. eigenvalues -- 0.05396 0.05786 0.07358 0.07358 0.10647 + Alpha virt. eigenvalues -- 0.15525 0.17242 0.17242 0.18780 0.18780 + Alpha virt. eigenvalues -- 0.19664 0.19664 0.20000 0.23532 0.23532 + Alpha virt. eigenvalues -- 0.23877 0.24045 0.24045 0.28515 0.34657 + Alpha virt. eigenvalues -- 0.34657 0.41164 0.50624 0.53850 0.53850 + Alpha virt. eigenvalues -- 0.54539 0.54539 0.60337 0.60337 0.66597 + Alpha virt. eigenvalues -- 0.68234 0.68234 0.90272 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V + Eigenvalues -- -2.45113 -2.45085 -0.18013 0.00218 0.01162 + 1 1 Li 1S 0.70667 0.70645 -0.12743 0.05116 0.00000 + 2 2S 0.00813 0.00311 0.30782 -0.11628 0.00000 + 3 3S -0.00474 -0.02139 0.24839 0.19357 0.00000 + 4 4S 0.00115 0.00403 0.01226 0.84302 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.07599 + 7 5PZ 0.00155 0.00816 -0.10523 -0.07269 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00504 + 10 6PZ -0.00087 0.00572 0.01670 -0.36719 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.49637 + 13 7PZ 0.00009 -0.00077 -0.01951 -0.50653 0.00000 + 14 8D 0 0.00070 -0.00157 0.02401 -0.00937 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00266 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00076 -0.00173 -0.03567 0.00593 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00643 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.70667 -0.70645 -0.12743 -0.05116 0.00000 + 25 2S 0.00813 -0.00311 0.30782 0.11628 0.00000 + 26 3S -0.00474 0.02139 0.24839 -0.19357 0.00000 + 27 4S 0.00115 -0.00403 0.01226 -0.84302 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.07599 + 30 5PZ -0.00155 0.00816 0.10523 -0.07269 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 -0.00504 + 33 6PZ 0.00087 0.00572 -0.01670 -0.36719 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.49637 + 36 7PZ -0.00009 -0.00077 0.01951 -0.50653 0.00000 + 37 8D 0 0.00070 0.00157 0.02401 0.00937 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00266 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00076 0.00173 -0.03567 -0.00593 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00643 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.01162 0.01196 0.01565 0.01822 0.01822 + 1 1 Li 1S 0.00000 0.01714 -0.04206 0.00000 0.00000 + 2 2S 0.00000 -0.00959 0.12226 0.00000 0.00000 + 3 3S 0.00000 -0.27341 0.38278 0.00000 0.00000 + 4 4S 0.00000 0.79159 6.13045 0.00000 0.00000 + 5 5PX 0.07599 0.00000 0.00000 0.01498 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.01498 + 7 5PZ 0.00000 0.06039 0.07019 0.00000 0.00000 + 8 6PX -0.00504 0.00000 0.00000 -0.15890 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.15890 + 10 6PZ 0.00000 -0.06241 -0.29667 0.00000 0.00000 + 11 7PX 0.49637 0.00000 0.00000 2.74706 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 2.74706 + 13 7PZ 0.00000 1.63020 -1.51914 0.00000 0.00000 + 14 8D 0 0.00000 -0.01480 -0.02004 0.00000 0.00000 + 15 8D+1 -0.00266 0.00000 0.00000 -0.01490 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01490 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.03867 0.04824 0.00000 0.00000 + 20 9D+1 0.00643 0.00000 0.00000 0.04723 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.04723 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.01714 0.04206 0.00000 0.00000 + 25 2S 0.00000 -0.00959 -0.12226 0.00000 0.00000 + 26 3S 0.00000 -0.27341 -0.38278 0.00000 0.00000 + 27 4S 0.00000 0.79159 -6.13045 0.00000 0.00000 + 28 5PX 0.07599 0.00000 0.00000 -0.01498 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 -0.01498 + 30 5PZ 0.00000 -0.06039 0.07019 0.00000 0.00000 + 31 6PX -0.00504 0.00000 0.00000 0.15890 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.15890 + 33 6PZ 0.00000 0.06241 -0.29667 0.00000 0.00000 + 34 7PX 0.49637 0.00000 0.00000 -2.74706 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -2.74706 + 36 7PZ 0.00000 -1.63020 -1.51914 0.00000 0.00000 + 37 8D 0 0.00000 -0.01480 0.02004 0.00000 0.00000 + 38 8D+1 0.00266 0.00000 0.00000 -0.01490 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01490 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.03867 -0.04824 0.00000 0.00000 + 43 9D+1 -0.00643 0.00000 0.00000 0.04723 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.04723 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V + Eigenvalues -- 0.02832 0.04215 0.04215 0.05396 0.05786 + 1 1 Li 1S -0.04605 0.00000 0.00000 0.06082 -0.00901 + 2 2S -0.03475 0.00000 0.00000 -0.10357 -0.06614 + 3 3S 0.57028 0.00000 0.00000 1.90489 0.91736 + 4 4S -0.41145 0.00000 0.00000 11.21221 -0.60827 + 5 5PX 0.00000 0.00000 0.12907 0.00000 0.00000 + 6 5PY 0.00000 0.12907 0.00000 0.00000 0.00000 + 7 5PZ -0.04711 0.00000 0.00000 -0.08083 0.11390 + 8 6PX 0.00000 0.00000 0.55771 0.00000 0.00000 + 9 6PY 0.00000 0.55771 0.00000 0.00000 0.00000 + 10 6PZ -0.09347 0.00000 0.00000 -2.35808 0.99220 + 11 7PX 0.00000 0.00000 -0.36084 0.00000 0.00000 + 12 7PY 0.00000 -0.36084 0.00000 0.00000 0.00000 + 13 7PZ 1.40173 0.00000 0.00000 -1.60731 -0.53822 + 14 8D 0 0.02266 0.00000 0.00000 -0.08487 0.03196 + 15 8D+1 0.00000 0.00000 -0.02691 0.00000 0.00000 + 16 8D-1 0.00000 -0.02691 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.03170 0.00000 0.00000 0.15407 -0.06664 + 20 9D+1 0.00000 0.00000 0.04836 0.00000 0.00000 + 21 9D-1 0.00000 0.04836 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S -0.04605 0.00000 0.00000 -0.06082 -0.00901 + 25 2S -0.03475 0.00000 0.00000 0.10357 -0.06614 + 26 3S 0.57028 0.00000 0.00000 -1.90489 0.91736 + 27 4S -0.41145 0.00000 0.00000 -11.21221 -0.60827 + 28 5PX 0.00000 0.00000 0.12907 0.00000 0.00000 + 29 5PY 0.00000 0.12907 0.00000 0.00000 0.00000 + 30 5PZ 0.04711 0.00000 0.00000 -0.08083 -0.11390 + 31 6PX 0.00000 0.00000 0.55771 0.00000 0.00000 + 32 6PY 0.00000 0.55771 0.00000 0.00000 0.00000 + 33 6PZ 0.09347 0.00000 0.00000 -2.35808 -0.99220 + 34 7PX 0.00000 0.00000 -0.36084 0.00000 0.00000 + 35 7PY 0.00000 -0.36084 0.00000 0.00000 0.00000 + 36 7PZ -1.40173 0.00000 0.00000 -1.60731 0.53822 + 37 8D 0 0.02266 0.00000 0.00000 0.08487 0.03196 + 38 8D+1 0.00000 0.00000 0.02691 0.00000 0.00000 + 39 8D-1 0.00000 0.02691 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.03170 0.00000 0.00000 -0.15407 -0.06664 + 43 9D+1 0.00000 0.00000 -0.04836 0.00000 0.00000 + 44 9D-1 0.00000 -0.04836 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.07358 0.07358 0.10647 0.15525 0.17242 + 1 1 Li 1S 0.00000 0.00000 -0.11076 0.04238 0.00000 + 2 2S 0.00000 0.00000 -0.11115 0.40966 0.00000 + 3 3S 0.00000 0.00000 9.28359 -0.25908 0.00000 + 4 4S 0.00000 0.00000 6.67002 -0.04531 0.00000 + 5 5PX 0.00000 0.06238 0.00000 0.00000 0.73500 + 6 5PY 0.06238 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.04303 -0.73167 0.00000 + 8 6PX 0.00000 1.60450 0.00000 0.00000 -0.66155 + 9 6PY 1.60450 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -5.45713 1.12630 0.00000 + 11 7PX 0.00000 -1.16711 0.00000 0.00000 0.19276 + 12 7PY -1.16711 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.65168 -0.63455 0.00000 + 14 8D 0 0.00000 0.00000 -0.15370 -0.01579 0.00000 + 15 8D+1 0.00000 0.08619 0.00000 0.00000 0.14210 + 16 8D-1 0.08619 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.38603 -0.08673 0.00000 + 20 9D+1 0.00000 -0.18003 0.00000 0.00000 -0.30960 + 21 9D-1 -0.18003 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.11076 0.04238 0.00000 + 25 2S 0.00000 0.00000 0.11115 0.40966 0.00000 + 26 3S 0.00000 0.00000 -9.28359 -0.25908 0.00000 + 27 4S 0.00000 0.00000 -6.67002 -0.04531 0.00000 + 28 5PX 0.00000 -0.06238 0.00000 0.00000 0.73500 + 29 5PY -0.06238 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.04303 0.73167 0.00000 + 31 6PX 0.00000 -1.60450 0.00000 0.00000 -0.66155 + 32 6PY -1.60450 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -5.45713 -1.12630 0.00000 + 34 7PX 0.00000 1.16711 0.00000 0.00000 0.19276 + 35 7PY 1.16711 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.65168 0.63455 0.00000 + 37 8D 0 0.00000 0.00000 0.15370 -0.01579 0.00000 + 38 8D+1 0.00000 0.08619 0.00000 0.00000 -0.14210 + 39 8D-1 0.08619 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.38603 -0.08673 0.00000 + 43 9D+1 0.00000 -0.18003 0.00000 0.00000 0.30960 + 44 9D-1 -0.18003 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V + Eigenvalues -- 0.17242 0.18780 0.18780 0.19664 0.19664 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.53881 0.00000 + 6 5PY 0.73500 0.00000 0.00000 0.00000 -0.53881 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 1.59642 0.00000 + 9 6PY -0.66155 0.00000 0.00000 0.00000 1.59642 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.69722 0.00000 + 12 7PY 0.19276 0.00000 0.00000 0.00000 -0.69722 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.26717 0.00000 + 16 8D-1 0.14210 0.00000 0.00000 0.00000 0.26717 + 17 8D+2 0.00000 -0.35420 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.35420 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -1.02462 0.00000 + 21 9D-1 -0.30960 0.00000 0.00000 0.00000 -1.02462 + 22 9D+2 0.00000 0.87554 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.87554 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.53881 0.00000 + 29 5PY 0.73500 0.00000 0.00000 0.00000 0.53881 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -1.59642 0.00000 + 32 6PY -0.66155 0.00000 0.00000 0.00000 -1.59642 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.69722 0.00000 + 35 7PY 0.19276 0.00000 0.00000 0.00000 0.69722 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.26717 0.00000 + 39 8D-1 -0.14210 0.00000 0.00000 0.00000 0.26717 + 40 8D+2 0.00000 -0.35420 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 -0.35420 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 -1.02462 0.00000 + 44 9D-1 0.30960 0.00000 0.00000 0.00000 -1.02462 + 45 9D+2 0.00000 0.87554 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.87554 0.00000 0.00000 + 26 27 28 29 30 + (SGG)--V (PIU)--V (PIU)--V (SGU)--V (DLTU)-- + Eigenvalues -- 0.20000 0.23532 0.23532 0.23877 0.24045 + 1 1 Li 1S 0.02679 0.00000 0.00000 0.09584 0.00000 + 2 2S -0.93288 0.00000 0.00000 0.45245 0.00000 + 3 3S 1.47343 0.00000 0.00000 2.75418 0.00000 + 4 4S -0.52681 0.00000 0.00000 4.61699 0.00000 + 5 5PX 0.00000 0.00000 0.54565 0.00000 0.00000 + 6 5PY 0.00000 0.54565 0.00000 0.00000 0.00000 + 7 5PZ -0.37156 0.00000 0.00000 0.37298 0.00000 + 8 6PX 0.00000 0.00000 -0.25845 0.00000 0.00000 + 9 6PY 0.00000 -0.25845 0.00000 0.00000 0.00000 + 10 6PZ 0.60721 0.00000 0.00000 -2.31569 0.00000 + 11 7PX 0.00000 0.00000 0.05098 0.00000 0.00000 + 12 7PY 0.00000 0.05098 0.00000 0.00000 0.00000 + 13 7PZ 0.02961 0.00000 0.00000 -0.56150 0.00000 + 14 8D 0 0.21006 0.00000 0.00000 -0.40331 0.00000 + 15 8D+1 0.00000 0.00000 -0.35844 0.00000 0.00000 + 16 8D-1 0.00000 -0.35844 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.46223 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.67655 0.00000 0.00000 1.14096 0.00000 + 20 9D+1 0.00000 0.00000 0.95856 0.00000 0.00000 + 21 9D-1 0.00000 0.95856 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 1.32931 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.02679 0.00000 0.00000 -0.09584 0.00000 + 25 2S -0.93288 0.00000 0.00000 -0.45245 0.00000 + 26 3S 1.47343 0.00000 0.00000 -2.75418 0.00000 + 27 4S -0.52681 0.00000 0.00000 -4.61699 0.00000 + 28 5PX 0.00000 0.00000 0.54565 0.00000 0.00000 + 29 5PY 0.00000 0.54565 0.00000 0.00000 0.00000 + 30 5PZ 0.37156 0.00000 0.00000 0.37298 0.00000 + 31 6PX 0.00000 0.00000 -0.25845 0.00000 0.00000 + 32 6PY 0.00000 -0.25845 0.00000 0.00000 0.00000 + 33 6PZ -0.60721 0.00000 0.00000 -2.31569 0.00000 + 34 7PX 0.00000 0.00000 0.05098 0.00000 0.00000 + 35 7PY 0.00000 0.05098 0.00000 0.00000 0.00000 + 36 7PZ -0.02961 0.00000 0.00000 -0.56150 0.00000 + 37 8D 0 0.21006 0.00000 0.00000 0.40331 0.00000 + 38 8D+1 0.00000 0.00000 0.35844 0.00000 0.00000 + 39 8D-1 0.00000 0.35844 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.46223 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.67655 0.00000 0.00000 -1.14096 0.00000 + 43 9D+1 0.00000 0.00000 -0.95856 0.00000 0.00000 + 44 9D-1 0.00000 -0.95856 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -1.32931 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (DLTU)-- (SGU)--V (PIG)--V (PIG)--V (SGG)--V + Eigenvalues -- 0.24045 0.28515 0.34657 0.34657 0.41164 + 1 1 Li 1S 0.00000 -0.06289 0.00000 0.00000 0.28997 + 2 2S 0.00000 -1.57376 0.00000 0.00000 1.98825 + 3 3S 0.00000 10.64163 0.00000 0.00000 -1.44119 + 4 4S 0.00000 0.21261 0.00000 0.00000 0.18280 + 5 5PX 0.00000 0.00000 -1.25969 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -1.25969 0.00000 + 7 5PZ 0.00000 -0.81506 0.00000 0.00000 0.00877 + 8 6PX 0.00000 0.00000 -0.76323 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.76323 0.00000 + 10 6PZ 0.00000 -3.91881 0.00000 0.00000 0.97784 + 11 7PX 0.00000 0.00000 0.19716 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.19716 0.00000 + 13 7PZ 0.00000 0.13092 0.00000 0.00000 -0.44499 + 14 8D 0 0.00000 -0.21257 0.00000 0.00000 0.08911 + 15 8D+1 0.00000 0.00000 -0.58215 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.58215 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 -0.46223 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.82404 0.00000 0.00000 -1.30332 + 20 9D+1 0.00000 0.00000 2.05641 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 2.05641 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 1.32931 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.06289 0.00000 0.00000 0.28997 + 25 2S 0.00000 1.57376 0.00000 0.00000 1.98825 + 26 3S 0.00000 -10.64163 0.00000 0.00000 -1.44119 + 27 4S 0.00000 -0.21261 0.00000 0.00000 0.18280 + 28 5PX 0.00000 0.00000 1.25969 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 1.25969 0.00000 + 30 5PZ 0.00000 -0.81506 0.00000 0.00000 -0.00877 + 31 6PX 0.00000 0.00000 0.76323 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.76323 0.00000 + 33 6PZ 0.00000 -3.91881 0.00000 0.00000 -0.97784 + 34 7PX 0.00000 0.00000 -0.19716 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.19716 0.00000 + 36 7PZ 0.00000 0.13092 0.00000 0.00000 0.44499 + 37 8D 0 0.00000 0.21257 0.00000 0.00000 0.08911 + 38 8D+1 0.00000 0.00000 -0.58215 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.58215 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.46223 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.82404 0.00000 0.00000 -1.30332 + 43 9D+1 0.00000 0.00000 2.05641 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 2.05641 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 -1.32931 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (SGU)--V (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.50624 0.53850 0.53850 0.54539 0.54539 + 1 1 Li 1S 0.09126 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.89649 0.00000 0.00000 0.00000 0.00000 + 3 3S 4.94302 0.00000 0.00000 0.00000 0.00000 + 4 4S 3.11299 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.04223 0.00000 0.00000 + 6 5PY 0.00000 -0.04223 0.00000 0.00000 0.00000 + 7 5PZ -0.98108 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.05007 0.00000 0.00000 + 9 6PY 0.00000 -0.05007 0.00000 0.00000 0.00000 + 10 6PZ -2.59910 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.02511 0.00000 0.00000 + 12 7PY 0.00000 0.02511 0.00000 0.00000 0.00000 + 13 7PZ -0.35027 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -1.67735 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 1.32907 0.00000 0.00000 + 16 8D-1 0.00000 1.32907 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 1.38314 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.38314 + 19 9D 0 2.08321 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 -1.10324 0.00000 0.00000 + 21 9D-1 0.00000 -1.10324 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.99620 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.99620 + 24 2 Li 1S -0.09126 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.89649 0.00000 0.00000 0.00000 0.00000 + 26 3S -4.94302 0.00000 0.00000 0.00000 0.00000 + 27 4S -3.11299 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 -0.04223 0.00000 0.00000 + 29 5PY 0.00000 -0.04223 0.00000 0.00000 0.00000 + 30 5PZ -0.98108 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 -0.05007 0.00000 0.00000 + 32 6PY 0.00000 -0.05007 0.00000 0.00000 0.00000 + 33 6PZ -2.59910 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.02511 0.00000 0.00000 + 35 7PY 0.00000 0.02511 0.00000 0.00000 0.00000 + 36 7PZ -0.35027 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 1.67735 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 -1.32907 0.00000 0.00000 + 39 8D-1 0.00000 -1.32907 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 1.38314 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 1.38314 + 42 9D 0 -2.08321 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 1.10324 0.00000 0.00000 + 44 9D-1 0.00000 1.10324 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.99620 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.99620 + 41 42 43 44 45 + (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.60337 0.60337 0.66597 0.68234 0.68234 + 1 1 Li 1S 0.00000 0.00000 -0.20472 0.00000 0.00000 + 2 2S 0.00000 0.00000 -1.23960 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.65691 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.01361 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.02275 + 6 5PY 0.00000 0.00000 0.00000 0.02275 0.00000 + 7 5PZ 0.00000 0.00000 -0.08801 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.84664 + 9 6PY 0.00000 0.00000 0.00000 0.84664 0.00000 + 10 6PZ 0.00000 0.00000 -0.81090 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.27867 + 12 7PY 0.00000 0.00000 0.00000 -0.27867 0.00000 + 13 7PZ 0.00000 0.00000 0.21465 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -1.62845 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 2.02271 + 16 8D-1 0.00000 0.00000 0.00000 2.02271 0.00000 + 17 8D+2 1.58256 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 1.58256 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 2.07313 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -1.85579 + 21 9D-1 0.00000 0.00000 0.00000 -1.85579 0.00000 + 22 9D+2 -1.33745 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -1.33745 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 -0.20472 0.00000 0.00000 + 25 2S 0.00000 0.00000 -1.23960 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.65691 0.00000 0.00000 + 27 4S 0.00000 0.00000 0.01361 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.02275 + 29 5PY 0.00000 0.00000 0.00000 -0.02275 0.00000 + 30 5PZ 0.00000 0.00000 0.08801 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.84664 + 32 6PY 0.00000 0.00000 0.00000 -0.84664 0.00000 + 33 6PZ 0.00000 0.00000 0.81090 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.27867 + 35 7PY 0.00000 0.00000 0.00000 0.27867 0.00000 + 36 7PZ 0.00000 0.00000 -0.21465 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -1.62845 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 2.02271 + 39 8D-1 0.00000 0.00000 0.00000 2.02271 0.00000 + 40 8D+2 -1.58256 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 -1.58256 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 2.07313 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -1.85579 + 44 9D-1 0.00000 0.00000 0.00000 -1.85579 0.00000 + 45 9D+2 1.33745 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 1.33745 0.00000 0.00000 0.00000 + 46 + (SGU)--V + Eigenvalues -- 0.90272 + 1 1 Li 1S 0.26239 + 2 2S 2.85877 + 3 3S -2.39566 + 4 4S -1.40119 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ -2.68943 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ 1.38138 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ 0.13887 + 14 8D 0 1.88603 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 -0.61195 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 Li 1S -0.26239 + 25 2S -2.85877 + 26 3S 2.39566 + 27 4S 1.40119 + 28 5PX 0.00000 + 29 5PY 0.00000 + 30 5PZ -2.68943 + 31 6PX 0.00000 + 32 6PY 0.00000 + 33 6PZ 1.38138 + 34 7PX 0.00000 + 35 7PY 0.00000 + 36 7PZ 0.13887 + 37 8D 0 -1.88603 + 38 8D+1 0.00000 + 39 8D-1 0.00000 + 40 8D+2 0.00000 + 41 8D-2 0.00000 + 42 9D 0 0.61195 + 43 9D+1 0.00000 + 44 9D-1 0.00000 + 45 9D+2 0.00000 + 46 9D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01469 + 2 2S -0.03129 0.09483 + 3 3S -0.05011 0.07636 0.06218 + 4 4S 0.00210 0.00380 0.00295 0.00017 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02027 -0.03236 -0.02632 -0.00126 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00130 0.00515 0.00403 0.00023 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00201 -0.00601 -0.00483 -0.00024 0.00000 + 14 8D 0 -0.00367 0.00739 0.00599 0.00029 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00278 -0.01099 -0.00882 -0.00045 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.01654 -0.03568 -0.01989 -0.00360 0.00000 + 25 2S -0.03568 0.09481 0.07649 0.00377 0.00000 + 26 3S -0.01989 0.07649 0.06126 0.00313 0.00000 + 27 4S -0.00360 0.00377 0.00313 0.00014 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00874 0.03241 0.02597 0.00132 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00678 -0.00512 -0.00428 -0.00018 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00309 0.00600 0.00486 0.00024 0.00000 + 37 8D 0 -0.00146 0.00740 0.00593 0.00030 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00523 -0.01098 -0.00889 -0.00043 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.01114 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.00171 0.00000 0.00000 0.00031 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00205 0.00000 0.00000 -0.00033 + 14 8D 0 0.00000 -0.00254 0.00000 0.00000 0.00039 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00374 0.00000 0.00000 -0.00061 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00874 0.00000 0.00000 -0.00678 + 25 2S 0.00000 -0.03241 0.00000 0.00000 0.00512 + 26 3S 0.00000 -0.02597 0.00000 0.00000 0.00428 + 27 4S 0.00000 -0.00132 0.00000 0.00000 0.00018 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 -0.01101 0.00000 0.00000 0.00181 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00181 0.00000 0.00000 -0.00025 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -0.00206 0.00000 0.00000 0.00032 + 37 8D 0 0.00000 -0.00251 0.00000 0.00000 0.00041 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00377 0.00000 0.00000 -0.00059 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00038 + 14 8D 0 0.00000 0.00000 -0.00047 0.00058 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00070 -0.00085 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.00309 -0.00146 0.00000 + 25 2S 0.00000 0.00000 -0.00600 0.00740 0.00000 + 26 3S 0.00000 0.00000 -0.00486 0.00593 0.00000 + 27 4S 0.00000 0.00000 -0.00024 0.00030 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00206 0.00251 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00032 -0.00041 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00038 0.00047 0.00000 + 37 8D 0 0.00000 0.00000 -0.00047 0.00057 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00069 -0.00086 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00128 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.00000 0.00523 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.01098 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00889 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00043 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00377 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00059 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00069 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00086 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00127 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.00000 1.01469 + 25 2S 0.00000 0.00000 0.00000 -0.03129 0.09483 + 26 3S 0.00000 0.00000 0.00000 -0.05011 0.07636 + 27 4S 0.00000 0.00000 0.00000 0.00210 0.00380 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02027 0.03236 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00130 -0.00515 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00201 0.00601 + 37 8D 0 0.00000 0.00000 0.00000 -0.00367 0.00739 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00278 -0.01099 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.06218 + 27 4S 0.00295 0.00017 + 28 5PX 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.02632 0.00126 0.00000 0.00000 0.01114 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00403 -0.00023 0.00000 0.00000 -0.00171 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00483 0.00024 0.00000 0.00000 0.00205 + 37 8D 0 0.00599 0.00029 0.00000 0.00000 0.00254 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00882 -0.00045 0.00000 0.00000 -0.00374 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.00000 + 32 6PY 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00031 + 34 7PX 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00033 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00039 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00061 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00038 + 37 8D 0 0.00047 0.00058 + 38 8D+1 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00070 -0.00085 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00128 + 43 9D+1 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01469 + 2 2S -0.03129 0.09483 + 3 3S -0.05011 0.07636 0.06218 + 4 4S 0.00210 0.00380 0.00295 0.00017 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02027 -0.03236 -0.02632 -0.00126 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00130 0.00515 0.00403 0.00023 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00201 -0.00601 -0.00483 -0.00024 0.00000 + 14 8D 0 -0.00367 0.00739 0.00599 0.00029 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00278 -0.01099 -0.00882 -0.00045 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.01654 -0.03568 -0.01989 -0.00360 0.00000 + 25 2S -0.03568 0.09481 0.07649 0.00377 0.00000 + 26 3S -0.01989 0.07649 0.06126 0.00313 0.00000 + 27 4S -0.00360 0.00377 0.00313 0.00014 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00874 0.03241 0.02597 0.00132 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00678 -0.00512 -0.00428 -0.00018 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00309 0.00600 0.00486 0.00024 0.00000 + 37 8D 0 -0.00146 0.00740 0.00593 0.00030 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00523 -0.01098 -0.00889 -0.00043 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.01114 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.00171 0.00000 0.00000 0.00031 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00205 0.00000 0.00000 -0.00033 + 14 8D 0 0.00000 -0.00254 0.00000 0.00000 0.00039 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00374 0.00000 0.00000 -0.00061 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00874 0.00000 0.00000 -0.00678 + 25 2S 0.00000 -0.03241 0.00000 0.00000 0.00512 + 26 3S 0.00000 -0.02597 0.00000 0.00000 0.00428 + 27 4S 0.00000 -0.00132 0.00000 0.00000 0.00018 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 -0.01101 0.00000 0.00000 0.00181 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00181 0.00000 0.00000 -0.00025 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -0.00206 0.00000 0.00000 0.00032 + 37 8D 0 0.00000 -0.00251 0.00000 0.00000 0.00041 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00377 0.00000 0.00000 -0.00059 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00038 + 14 8D 0 0.00000 0.00000 -0.00047 0.00058 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00070 -0.00085 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.00309 -0.00146 0.00000 + 25 2S 0.00000 0.00000 -0.00600 0.00740 0.00000 + 26 3S 0.00000 0.00000 -0.00486 0.00593 0.00000 + 27 4S 0.00000 0.00000 -0.00024 0.00030 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00206 0.00251 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00032 -0.00041 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00038 0.00047 0.00000 + 37 8D 0 0.00000 0.00000 -0.00047 0.00057 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00069 -0.00086 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00128 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.00000 0.00523 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.01098 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00889 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00043 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00377 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00059 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00069 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00086 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00127 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.00000 1.01469 + 25 2S 0.00000 0.00000 0.00000 -0.03129 0.09483 + 26 3S 0.00000 0.00000 0.00000 -0.05011 0.07636 + 27 4S 0.00000 0.00000 0.00000 0.00210 0.00380 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02027 0.03236 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00130 -0.00515 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00201 0.00601 + 37 8D 0 0.00000 0.00000 0.00000 -0.00367 0.00739 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00278 -0.01099 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.06218 + 27 4S 0.00295 0.00017 + 28 5PX 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.02632 0.00126 0.00000 0.00000 0.01114 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00403 -0.00023 0.00000 0.00000 -0.00171 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00483 0.00024 0.00000 0.00000 0.00205 + 37 8D 0 0.00599 0.00029 0.00000 0.00000 0.00254 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00882 -0.00045 0.00000 0.00000 -0.00374 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.00000 + 32 6PY 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00031 + 34 7PX 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00033 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00039 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00061 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00038 + 37 8D 0 0.00047 0.00058 + 38 8D+1 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00070 -0.00085 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00128 + 43 9D+1 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.02939 + 2 2S -0.00816 0.18966 + 3 3S -0.01583 0.13152 0.12436 + 4 4S 0.00028 0.00377 0.00462 0.00034 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 -0.00388 -0.00306 -0.00039 0.00000 + 25 2S -0.00388 0.07686 0.07781 0.00306 0.00000 + 26 3S -0.00306 0.07781 0.08456 0.00410 0.00000 + 27 4S -0.00039 0.00306 0.00410 0.00024 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00193 0.03140 0.01787 0.00027 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00161 -0.00618 -0.00519 -0.00011 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00020 0.00286 0.00356 0.00019 0.00000 + 37 8D 0 -0.00040 0.00403 0.00114 0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00202 -0.00875 -0.00306 -0.00002 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.02229 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.00215 0.00000 0.00000 0.00062 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00069 0.00000 0.00000 -0.00036 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 -0.00193 0.00000 0.00000 0.00161 + 25 2S 0.00000 0.03140 0.00000 0.00000 -0.00618 + 26 3S 0.00000 0.01787 0.00000 0.00000 -0.00519 + 27 4S 0.00000 0.00027 0.00000 0.00000 -0.00011 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00804 0.00000 0.00000 0.00004 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00004 0.00000 0.00000 -0.00013 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -0.00043 0.00000 0.00000 0.00024 + 37 8D 0 0.00000 0.00077 0.00000 0.00000 0.00007 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00018 0.00000 0.00000 -0.00021 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00076 + 14 8D 0 0.00000 0.00000 0.00000 0.00116 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00151 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 -0.00020 -0.00040 0.00000 + 25 2S 0.00000 0.00000 0.00286 0.00403 0.00000 + 26 3S 0.00000 0.00000 0.00356 0.00114 0.00000 + 27 4S 0.00000 0.00000 0.00019 0.00001 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00043 0.00077 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00024 0.00007 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00060 -0.00001 0.00000 + 37 8D 0 0.00000 0.00000 -0.00001 0.00005 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00005 0.00012 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00255 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.00000 0.00202 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00875 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00306 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00005 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00012 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00032 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 Li 1S 0.00000 0.00000 0.00000 2.02939 + 25 2S 0.00000 0.00000 0.00000 -0.00816 0.18966 + 26 3S 0.00000 0.00000 0.00000 -0.01583 0.13152 + 27 4S 0.00000 0.00000 0.00000 0.00028 0.00377 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.12436 + 27 4S 0.00462 0.00034 + 28 5PX 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.02229 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00215 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00069 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.00000 + 32 6PY 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00062 + 34 7PX 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00036 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00076 + 37 8D 0 0.00000 0.00116 + 38 8D+1 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00151 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00255 + 43 9D+1 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99946 0.99973 0.99973 0.00000 + 2 2S 0.49399 0.24699 0.24699 0.00000 + 3 3S 0.42239 0.21119 0.21119 0.00000 + 4 4S 0.01637 0.00818 0.00818 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.07668 0.03834 0.03834 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01175 -0.00588 -0.00588 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00673 0.00337 0.00337 0.00000 + 14 8D 0 0.00543 0.00271 0.00271 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00929 -0.00465 -0.00465 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 1.99946 0.99973 0.99973 0.00000 + 25 2S 0.49399 0.24699 0.24699 0.00000 + 26 3S 0.42239 0.21119 0.21119 0.00000 + 27 4S 0.01637 0.00818 0.00818 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.07668 0.03834 0.03834 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.01175 -0.00588 -0.00588 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00673 0.00337 0.00337 0.00000 + 37 8D 0 0.00543 0.00271 0.00271 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00929 -0.00465 -0.00465 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.596865 0.403135 + 2 Li 0.403135 2.596865 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Electronic spatial extent (au): = 66.3713 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.7261 YY= -16.7261 ZZ= -2.4653 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.7536 YY= -4.7536 ZZ= 9.5072 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -90.3997 YYYY= -90.3997 ZZZZ= -122.2130 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -30.1332 XXZZ= -41.9735 YYZZ= -41.9735 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.750130491837D+00 E-N=-3.798740984972D+01 KE= 1.491107488705D+01 + Symmetry AG KE= 7.685414751570D+00 + Symmetry B1G KE= 2.351078410294D-52 + Symmetry B2G KE= 1.851139355279D-33 + Symmetry B3G KE= 1.851139355279D-33 + Symmetry AU KE= 1.677910428941D-52 + Symmetry B1U KE= 7.225660135482D+00 + Symmetry B2U KE= 4.248335141056D-35 + Symmetry B3U KE= 4.248335141056D-35 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -2.451132 3.610535 + 2 (SGU)--O -2.450848 3.612830 + 3 (SGG)--O -0.180130 0.232172 + 4 (SGU)--V 0.002182 0.055286 + 5 (PIU)--V 0.011616 0.017190 + 6 (PIU)--V 0.011616 0.017190 + 7 (SGG)--V 0.011962 0.020348 + 8 (SGU)--V 0.015650 0.052702 + 9 (PIG)--V 0.018220 0.019003 + 10 (PIG)--V 0.018220 0.019003 + 11 (SGG)--V 0.028321 0.046655 + 12 (PIU)--V 0.042154 0.079262 + 13 (PIU)--V 0.042154 0.079262 + 14 (SGU)--V 0.053959 0.106174 + 15 (SGG)--V 0.057861 0.098129 + 16 (PIG)--V 0.073585 0.089851 + 17 (PIG)--V 0.073585 0.089851 + 18 (SGU)--V 0.106472 0.194362 + 19 (SGG)--V 0.155254 0.274768 + 20 (PIU)--V 0.172418 0.281315 + 21 (PIU)--V 0.172418 0.281315 + 22 (DLTG)--V 0.187803 0.198194 + 23 (DLTG)--V 0.187803 0.198194 + 24 (PIG)--V 0.196642 0.286167 + 25 (PIG)--V 0.196642 0.286167 + 26 (SGG)--V 0.199996 0.314299 + 27 (PIU)--V 0.235317 0.277695 + 28 (PIU)--V 0.235317 0.277695 + 29 (SGU)--V 0.238770 0.317058 + 30 (DLTU)--V 0.240447 0.253537 + 31 (DLTU)--V 0.240447 0.253537 + 32 (SGU)--V 0.285146 0.397055 + 33 (PIG)--V 0.346569 0.478701 + 34 (PIG)--V 0.346569 0.478701 + 35 (SGG)--V 0.411638 0.586540 + 36 (SGU)--V 0.506237 0.658398 + 37 (PIU)--V 0.538503 0.618213 + 38 (PIU)--V 0.538503 0.618213 + 39 (DLTG)--V 0.545390 0.614126 + 40 (DLTG)--V 0.545390 0.614126 + 41 (DLTU)--V 0.603371 0.679138 + 42 (DLTU)--V 0.603371 0.679138 + 43 (SGG)--V 0.665972 0.828932 + 44 (PIG)--V 0.682343 0.770681 + 45 (PIG)--V 0.682343 0.770681 + 46 (SGU)--V 0.902721 1.246647 + Total kinetic energy from orbitals= 1.491107488705D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 Li(7) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Li2\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + \\G2\\0,1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF= + -14.8701468\MP2=-14.8905007\MP3=-14.8968383\PUHF=-14.8701468\PMP2-0=-1 + 4.8905007\MP4SDQ=-14.8995531\CCSD=-14.9018757\CCSD(T)=-14.9019423\RMSD + =3.411e-09\PG=D*H [C*(Li1.Li1)]\\@ + + + Experience is what you get when you don't get what you want. + -- Dan Stanford + Job cpu time: 0 days 0 hours 0 minutes 16.7 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:04:41 2019. diff --git a/G09/Small_core/Molecules/avdz/Li2.xyz b/G09/Small_core/Molecules/avdz/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Small_core/Molecules/avdz/LiF.inp b/G09/Small_core/Molecules/avdz/LiF.inp new file mode 100644 index 0000000..f8f9a49 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/LiF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Small_core/Molecules/avdz/LiF.out b/G09/Small_core/Molecules/avdz/LiF.out new file mode 100644 index 0000000..7640f48 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/LiF.out @@ -0,0 +1,2038 @@ + Entering Gaussian System, Link 0=g09 + Input=LiF.inp + Output=LiF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7417.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7418. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:04:41 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + F 1 LiF + Variables: + LiF 1.5636 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 19 + AtmWgt= 7.0160045 18.9984033 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.6288670 + AtZNuc= 3.0000000 9.0000000 + Leave Link 101 at Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.563596 + --------------------------------------------------------------------- + Stoichiometry FLi + Framework group C*V[C*(LiF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 -1.172697 + 2 9 0 0.000000 0.000000 0.390899 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 + Leave Link 202 at Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 5 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803 + 0.8634540000D-02 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.216075670803 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803 + 0.5627360000D-02 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803 + 0.1239000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.216075670803 + 0.7236143000D-01 0.1000000000D+01 + Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 0.738691890268 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.738691890268 + 0.9863000000D-01 0.1000000000D+01 + Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 0.738691890268 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 0.738691890268 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 0.738691890268 + 0.8502000000D-01 0.1000000000D+01 + Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.738691890268 + 0.1640000000D+01 0.1000000000D+01 + Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 0.738691890268 + 0.4640000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 10 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 85 primitive gaussians, 50 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 9.1377746107 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 9.76D-03 NBF= 22 4 10 10 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 + Leave Link 302 at Fri Apr 5 16:04:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:04:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.63D-03 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -106.985577361190 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 16:04:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1455769. + IVT= 26784 IEndB= 26784 NGot= 33554432 MDV= 33213123 + LenX= 33213123 LenY= 33210182 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -106.884290050723 + DIIS: error= 4.83D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -106.884290050723 IErMin= 1 ErrMin= 4.83D-02 + ErrMax= 4.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01 + IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.329 Goal= None Shift= 0.000 + GapD= 0.329 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.05D-03 MaxDP=1.14D-01 OVMax= 1.27D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -106.922826190384 Delta-E= -0.038536139661 Rises=F Damp=T + DIIS: error= 1.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -106.922826190384 IErMin= 2 ErrMin= 1.33D-02 + ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.21D-01 + IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 + Coeff-Com: -0.200D+00 0.120D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.173D+00 0.117D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=1.59D-03 MaxDP=3.02D-02 DE=-3.85D-02 OVMax= 5.42D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -106.957003864010 Delta-E= -0.034177673626 Rises=F Damp=F + DIIS: error= 1.57D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -106.957003864010 IErMin= 3 ErrMin= 1.57D-03 + ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.01D-02 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 + Coeff-Com: -0.264D-01-0.650D-02 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.259D-01-0.640D-02 0.103D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=1.53D-04 MaxDP=2.60D-03 DE=-3.42D-02 OVMax= 2.63D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -106.957089649793 Delta-E= -0.000085785783 Rises=F Damp=F + DIIS: error= 1.90D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -106.957089649793 IErMin= 4 ErrMin= 1.90D-04 + ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.12D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 + Coeff-Com: 0.868D-02-0.842D-02-0.207D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.866D-02-0.840D-02-0.207D+00 0.121D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=4.37D-05 MaxDP=6.62D-04 DE=-8.58D-05 OVMax= 8.85D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -106.957091950702 Delta-E= -0.000002300909 Rises=F Damp=F + DIIS: error= 3.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -106.957091950702 IErMin= 5 ErrMin= 3.69D-05 + ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 1.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01 + Coeff: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=1.69D-04 DE=-2.30D-06 OVMax= 2.68D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -106.957092085664 Delta-E= -0.000000134962 Rises=F Damp=F + DIIS: error= 9.78D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -106.957092085664 IErMin= 6 ErrMin= 9.78D-06 + ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 5.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01 + Coeff: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=3.01D-06 MaxDP=4.74D-05 DE=-1.35D-07 OVMax= 8.45D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -106.957092094454 Delta-E= -0.000000008789 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -106.957092094454 IErMin= 7 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 2.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00 + Coeff: 0.123D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=2.70D-07 MaxDP=3.04D-06 DE=-8.79D-09 OVMax= 7.62D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -106.957092094539 Delta-E= -0.000000000086 Rises=F Damp=F + DIIS: error= 6.06D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -106.957092094539 IErMin= 8 ErrMin= 6.06D-08 + ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 3.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01 + Coeff-Com: -0.171D+00 0.115D+01 + Coeff: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01 + Coeff: -0.171D+00 0.115D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=2.79D-07 DE=-8.59D-11 OVMax= 5.09D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -106.957092094540 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.08D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -106.957092094540 IErMin= 9 ErrMin= 2.08D-08 + ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 2.30D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02 + Coeff-Com: 0.425D-01-0.463D+00 0.143D+01 + Coeff: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02 + Coeff: 0.425D-01-0.463D+00 0.143D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=5.77D-09 MaxDP=6.63D-08 DE=-4.97D-13 OVMax= 1.93D-07 + + SCF Done: E(ROHF) = -106.957092095 A.U. after 9 cycles + NFock= 9 Conv=0.58D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.068483511145D+02 PE=-2.762379630726D+02 EE= 5.329474525291D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:04:42 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 6 NBE= 6 NFC= 0 NFV= 0 + NROrb= 46 NOA= 6 NOB= 6 NVA= 40 NVB= 40 + Singles contribution to E2= -0.1116760028D-14 + Leave Link 801 at Fri Apr 5 16:04:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 33343331 + LASXX= 69147 LTotXX= 69147 LenRXX= 69147 + LTotAB= 76866 MaxLAS= 351900 LenRXY= 351900 + NonZer= 373428 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1469623 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 33343331 + LASXX= 69147 LTotXX= 69147 LenRXX= 351900 + LTotAB= 57549 MaxLAS= 351900 LenRXY= 57549 + NonZer= 373428 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1458025 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7732920926D-02 E2= -0.3217706768D-01 + alpha-beta T2 = 0.3941338380D-01 E2= -0.1729146104D+00 + beta-beta T2 = 0.7732920926D-02 E2= -0.3217706768D-01 + ANorm= 0.1027073135D+01 + E2 = -0.2372687458D+00 EUMP2 = -0.10719436084034D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10695709209D+03 E(PMP2)= -0.10719436084D+03 + Leave Link 804 at Fri Apr 5 16:04:43 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= -0.30939908D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0831236D-02 conv= 1.00D-05. + RLE energy= -0.2358583570 + E3= 0.45128135D-02 EROMP3= -0.10718984803D+03 + E4(SDQ)= -0.63022236D-02 ROMP4(SDQ)= -0.10719615025D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23584992 E(Corr)= -107.19294202 + NORM(A)= 0.10266806D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.9332417D-01 conv= 1.00D-05. + RLE energy= -0.2350419578 + DE(Corr)= -0.23077437 E(CORR)= -107.18786647 Delta= 5.08D-03 + NORM(A)= 0.10262451D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.5385615D-01 conv= 1.00D-05. + RLE energy= -0.2361422627 + DE(Corr)= -0.23187071 E(CORR)= -107.18896280 Delta=-1.10D-03 + NORM(A)= 0.10267996D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.1616171D-01 conv= 1.00D-05. + RLE energy= -0.2374917670 + DE(Corr)= -0.23320515 E(CORR)= -107.19029725 Delta=-1.33D-03 + NORM(A)= 0.10498199D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.6960766D-01 conv= 1.00D-05. + RLE energy= -0.2372722417 + DE(Corr)= -0.24947981 E(CORR)= -107.20657190 Delta=-1.63D-02 + NORM(A)= 0.10289893D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.7235864D-02 conv= 1.00D-05. + RLE energy= -0.2372906688 + DE(Corr)= -0.23637973 E(CORR)= -107.19347182 Delta= 1.31D-02 + NORM(A)= 0.10297079D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.9439558D-03 conv= 1.00D-05. + RLE energy= -0.2372159797 + DE(Corr)= -0.23716884 E(CORR)= -107.19426094 Delta=-7.89D-04 + NORM(A)= 0.10297912D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 9.3515967D-04 conv= 1.00D-05. + RLE energy= -0.2372204767 + DE(Corr)= -0.23723055 E(CORR)= -107.19432264 Delta=-6.17D-05 + NORM(A)= 0.10297981D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.2518869D-04 conv= 1.00D-05. + RLE energy= -0.2372242390 + DE(Corr)= -0.23722362 E(CORR)= -107.19431571 Delta= 6.93D-06 + NORM(A)= 0.10297970D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.1565114D-04 conv= 1.00D-05. + RLE energy= -0.2372218436 + DE(Corr)= -0.23721909 E(CORR)= -107.19431119 Delta= 4.53D-06 + NORM(A)= 0.10298018D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.6600696D-05 conv= 1.00D-05. + RLE energy= -0.2372217714 + DE(Corr)= -0.23722210 E(CORR)= -107.19431419 Delta=-3.01D-06 + NORM(A)= 0.10298018D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.5790058D-05 conv= 1.00D-05. + RLE energy= -0.2372220590 + DE(Corr)= -0.23722203 E(CORR)= -107.19431413 Delta= 6.21D-08 + NORM(A)= 0.10298018D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.3182329D-05 conv= 1.00D-05. + RLE energy= -0.2372219498 + DE(Corr)= -0.23722196 E(CORR)= -107.19431405 Delta= 7.54D-08 + NORM(A)= 0.10298017D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.0009195D-06 conv= 1.00D-05. + RLE energy= -0.2372220062 + DE(Corr)= -0.23722204 E(CORR)= -107.19431414 Delta=-8.26D-08 + NORM(A)= 0.10298016D+01 + CI/CC converged in 14 iterations to DelEn=-8.26D-08 Conv= 1.00D-07 ErrA1= 6.00D-06 Conv= 1.00D-05 + Largest amplitude= 3.23D-02 + Time for triples= 17.51 seconds. + T4(CCSD)= -0.61755588D-02 + T5(CCSD)= 0.12010548D-02 + CCSD(T)= -0.10719928864D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:05:59 2019, MaxMem= 33554432 cpu: 22.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430 + Alpha occ. eigenvalues -- -0.47430 + Alpha virt. eigenvalues -- -0.01062 0.01230 0.01230 0.01723 0.03343 + Alpha virt. eigenvalues -- 0.05547 0.05547 0.08853 0.17369 0.17658 + Alpha virt. eigenvalues -- 0.17658 0.19518 0.19518 0.20695 0.24866 + Alpha virt. eigenvalues -- 0.24866 0.36214 0.40640 0.40640 0.46012 + Alpha virt. eigenvalues -- 0.55636 0.55636 0.60904 0.60904 0.65329 + Alpha virt. eigenvalues -- 1.40755 1.50209 1.50209 1.60860 1.60860 + Alpha virt. eigenvalues -- 1.73788 1.92144 1.92144 2.09497 2.67780 + Alpha virt. eigenvalues -- 5.03912 5.03912 5.06392 5.11883 5.11883 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430 + 1 1 Li 1S -0.00003 0.99121 -0.06778 0.09531 0.00000 + 2 2S 0.00000 -0.02508 0.06160 -0.22699 0.00000 + 3 3S -0.00049 -0.00559 -0.00691 0.01319 0.00000 + 4 4S 0.00012 0.00214 0.00017 -0.00127 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.08196 + 7 5PZ 0.00043 -0.03345 0.05277 -0.22022 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.02348 + 10 6PZ -0.00043 0.00519 -0.01008 0.03383 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00659 + 13 7PZ 0.00012 -0.00119 0.00197 -0.00808 0.00000 + 14 8D 0 0.00073 -0.00687 0.00690 -0.01945 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.02290 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00039 -0.00330 0.00656 -0.03434 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00756 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.99711 -0.00599 -0.23071 -0.01288 0.00000 + 25 2S 0.01492 0.01225 0.48408 0.04518 0.00000 + 26 3S -0.00429 0.01164 0.56645 0.01730 0.00000 + 27 4S 0.00170 0.04469 -0.02373 0.26913 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.62892 + 30 5PZ -0.00030 -0.01010 -0.02018 0.63287 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.45706 + 33 6PZ 0.00028 -0.00685 -0.02972 0.46067 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.07266 + 36 7PZ -0.00028 -0.01102 0.02110 0.01626 0.00000 + 37 8D 0 0.00001 0.00169 0.00099 -0.00226 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00270 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00005 -0.00128 0.00990 -0.02762 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02053 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O V V V V + Eigenvalues -- -0.47430 -0.01062 0.01230 0.01230 0.01723 + 1 1 Li 1S 0.00000 -0.06208 0.00000 0.00000 -0.04333 + 2 2S 0.00000 0.18388 0.00000 0.00000 0.07882 + 3 3S 0.00000 0.16758 0.00000 0.00000 0.46506 + 4 4S 0.00000 0.63378 0.00000 0.00000 -0.16329 + 5 5PX 0.08196 0.00000 0.00000 0.03997 0.00000 + 6 5PY 0.00000 0.00000 0.03997 0.00000 0.00000 + 7 5PZ 0.00000 -0.09906 0.00000 0.00000 -0.01745 + 8 6PX -0.02348 0.00000 0.00000 -0.09302 0.00000 + 9 6PY 0.00000 0.00000 -0.09302 0.00000 0.00000 + 10 6PZ 0.00000 -0.30195 0.00000 0.00000 -0.43133 + 11 7PX 0.00659 0.00000 0.00000 1.04034 0.00000 + 12 7PY 0.00000 0.00000 1.04034 0.00000 0.00000 + 13 7PZ 0.00000 -0.23304 0.00000 0.00000 1.08870 + 14 8D 0 0.00000 0.00362 0.00000 0.00000 0.03399 + 15 8D+1 0.02290 0.00000 0.00000 0.02501 0.00000 + 16 8D-1 0.00000 0.00000 0.02501 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.03281 0.00000 0.00000 -0.03487 + 20 9D+1 0.00756 0.00000 0.00000 -0.06834 0.00000 + 21 9D-1 0.00000 0.00000 -0.06834 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00466 0.00000 0.00000 0.00451 + 25 2S 0.00000 -0.01128 0.00000 0.00000 -0.00879 + 26 3S 0.00000 -0.01423 0.00000 0.00000 -0.02304 + 27 4S 0.00000 -0.08315 0.00000 0.00000 -0.06817 + 28 5PX 0.62892 0.00000 0.00000 -0.01533 0.00000 + 29 5PY 0.00000 0.00000 -0.01533 0.00000 0.00000 + 30 5PZ 0.00000 0.01335 0.00000 0.00000 0.00492 + 31 6PX 0.45706 0.00000 0.00000 -0.01556 0.00000 + 32 6PY 0.00000 0.00000 -0.01556 0.00000 0.00000 + 33 6PZ 0.00000 0.01192 0.00000 0.00000 0.01185 + 34 7PX 0.07266 0.00000 0.00000 0.00585 0.00000 + 35 7PY 0.00000 0.00000 0.00585 0.00000 0.00000 + 36 7PZ 0.00000 0.06198 0.00000 0.00000 0.05779 + 37 8D 0 0.00000 0.00031 0.00000 0.00000 0.00057 + 38 8D+1 -0.00270 0.00000 0.00000 -0.00050 0.00000 + 39 8D-1 0.00000 0.00000 -0.00050 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00499 0.00000 0.00000 -0.00508 + 43 9D+1 -0.02053 0.00000 0.00000 0.00270 0.00000 + 44 9D-1 0.00000 0.00000 0.00270 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.03343 0.05547 0.05547 0.08853 0.17369 + 1 1 Li 1S -0.06442 0.00000 0.00000 -0.06484 0.04954 + 2 2S 0.03994 0.00000 0.00000 0.13638 -0.86522 + 3 3S 1.55535 0.00000 0.00000 0.90898 1.43269 + 4 4S -1.54277 0.00000 0.00000 -0.31093 -0.60740 + 5 5PX 0.00000 0.00000 0.07948 0.00000 0.00000 + 6 5PY 0.00000 0.07948 0.00000 0.00000 0.00000 + 7 5PZ -0.02515 0.00000 0.00000 -0.10121 0.86460 + 8 6PX 0.00000 0.00000 1.19930 0.00000 0.00000 + 9 6PY 0.00000 1.19930 0.00000 0.00000 0.00000 + 10 6PZ -0.15647 0.00000 0.00000 1.30934 -0.85141 + 11 7PX 0.00000 0.00000 -0.60350 0.00000 0.00000 + 12 7PY 0.00000 -0.60350 0.00000 0.00000 0.00000 + 13 7PZ -0.17121 0.00000 0.00000 -0.48895 0.21849 + 14 8D 0 -0.02077 0.00000 0.00000 0.09637 0.30551 + 15 8D+1 0.00000 0.00000 0.05578 0.00000 0.00000 + 16 8D-1 0.00000 0.05578 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.14608 0.00000 0.00000 -0.14401 -0.95995 + 20 9D+1 0.00000 0.00000 -0.16252 0.00000 0.00000 + 21 9D-1 0.00000 -0.16252 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S -0.00033 0.00000 0.00000 0.01593 0.00733 + 25 2S -0.00695 0.00000 0.00000 -0.05563 -0.00413 + 26 3S 0.03714 0.00000 0.00000 -0.00571 -0.07967 + 27 4S -0.33683 0.00000 0.00000 -0.56621 0.05144 + 28 5PX 0.00000 0.00000 -0.06033 0.00000 0.00000 + 29 5PY 0.00000 -0.06033 0.00000 0.00000 0.00000 + 30 5PZ 0.01570 0.00000 0.00000 0.00330 0.02425 + 31 6PX 0.00000 0.00000 -0.03293 0.00000 0.00000 + 32 6PY 0.00000 -0.03293 0.00000 0.00000 0.00000 + 33 6PZ 0.01288 0.00000 0.00000 0.03759 0.06968 + 34 7PX 0.00000 0.00000 -0.15505 0.00000 0.00000 + 35 7PY 0.00000 -0.15505 0.00000 0.00000 0.00000 + 36 7PZ 0.10197 0.00000 0.00000 -0.09294 0.38147 + 37 8D 0 0.00119 0.00000 0.00000 -0.00133 0.00443 + 38 8D+1 0.00000 0.00000 -0.00142 0.00000 0.00000 + 39 8D-1 0.00000 -0.00142 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00855 0.00000 0.00000 -0.00085 -0.02741 + 43 9D+1 0.00000 0.00000 0.00513 0.00000 0.00000 + 44 9D-1 0.00000 0.00513 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.17658 0.17658 0.19518 0.19518 0.20695 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.04473 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.89046 + 3 3S 0.00000 0.00000 0.00000 0.00000 2.36714 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.69311 + 5 5PX -0.59995 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.59995 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.80858 + 8 6PX 1.02492 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 1.02492 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.47009 + 11 7PX -0.29445 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.29445 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12073 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.48640 + 15 8D+1 -0.32408 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.32408 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.56270 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.56270 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 1.58572 + 20 9D+1 1.30763 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 1.30763 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 1.46076 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 1.46076 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00110 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.03743 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.19370 + 27 4S 0.00000 0.00000 0.00000 0.00000 -1.77346 + 28 5PX 0.01810 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.01810 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.07526 + 31 6PX 0.09122 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.09122 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07693 + 34 7PX -0.69756 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -0.69756 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.08387 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00582 + 38 8D+1 0.00538 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00538 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00323 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00323 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.02210 + 43 9D+1 -0.01721 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 -0.01721 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00074 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00074 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.24866 0.24866 0.36214 0.40640 0.40640 + 1 1 Li 1S 0.00000 0.00000 0.00394 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.74879 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.13248 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.25828 0.00000 0.00000 + 5 5PX 1.13003 0.00000 0.00000 -1.48087 0.00000 + 6 5PY 0.00000 1.13003 0.00000 0.00000 -1.48087 + 7 5PZ 0.00000 0.00000 -0.23030 0.00000 0.00000 + 8 6PX -0.43852 0.00000 0.00000 -0.35064 0.00000 + 9 6PY 0.00000 -0.43852 0.00000 0.00000 -0.35064 + 10 6PZ 0.00000 0.00000 0.57929 0.00000 0.00000 + 11 7PX 0.12992 0.00000 0.00000 0.06533 0.00000 + 12 7PY 0.00000 0.12992 0.00000 0.00000 0.06533 + 13 7PZ 0.00000 0.00000 -0.13243 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 1.05941 0.00000 0.00000 + 15 8D+1 -0.74589 0.00000 0.00000 -0.25636 0.00000 + 16 8D-1 0.00000 -0.74589 0.00000 0.00000 -0.25636 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.78444 0.00000 0.00000 + 20 9D+1 1.53670 0.00000 0.00000 -1.04649 0.00000 + 21 9D-1 0.00000 1.53670 0.00000 0.00000 -1.04649 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 -0.05986 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.10645 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.40648 0.00000 0.00000 + 27 4S 0.00000 0.00000 -1.12839 0.00000 0.00000 + 28 5PX -0.16573 0.00000 0.00000 -0.09117 0.00000 + 29 5PY 0.00000 -0.16573 0.00000 0.00000 -0.09117 + 30 5PZ 0.00000 0.00000 -0.02406 0.00000 0.00000 + 31 6PX -0.14585 0.00000 0.00000 -0.26382 0.00000 + 32 6PY 0.00000 -0.14585 0.00000 0.00000 -0.26382 + 33 6PZ 0.00000 0.00000 0.13816 0.00000 0.00000 + 34 7PX -0.40976 0.00000 0.00000 2.58082 0.00000 + 35 7PY 0.00000 -0.40976 0.00000 0.00000 2.58082 + 36 7PZ 0.00000 0.00000 -0.44053 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00205 0.00000 0.00000 + 38 8D+1 0.00069 0.00000 0.00000 0.01733 0.00000 + 39 8D-1 0.00000 0.00069 0.00000 0.00000 0.01733 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.01050 0.00000 0.00000 + 43 9D+1 -0.02150 0.00000 0.00000 -0.03852 0.00000 + 44 9D-1 0.00000 -0.02150 0.00000 0.00000 -0.03852 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.46012 0.55636 0.55636 0.60904 0.60904 + 1 1 Li 1S 0.14433 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.16842 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.07679 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.12437 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00054 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00054 + 7 5PZ -1.42644 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.26886 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.26886 + 10 6PZ -0.47803 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.06454 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.06454 + 13 7PZ 0.05981 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.51219 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 2.22469 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 2.22469 + 17 8D+2 0.00000 2.05389 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 2.05389 0.00000 0.00000 + 19 9D 0 -1.61874 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -1.83207 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -1.83207 + 22 9D+2 0.00000 -1.54621 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -1.54621 0.00000 0.00000 + 24 2 F 1S -0.00813 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.01813 0.00000 0.00000 0.00000 0.00000 + 26 3S -0.01462 0.00000 0.00000 0.00000 0.00000 + 27 4S 1.94052 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 -0.16946 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 -0.16946 + 30 5PZ -0.19345 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -0.49080 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 -0.49080 + 33 6PZ -0.54576 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.64664 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.64664 + 36 7PZ 1.69306 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.00644 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 -0.01851 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01851 + 40 8D+2 0.00000 0.00918 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00918 0.00000 0.00000 + 42 9D 0 0.07811 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.07475 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.07475 + 45 9D+2 0.00000 -0.01326 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.01326 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.65329 1.40755 1.50209 1.50209 1.60860 + 1 1 Li 1S -0.02794 0.37856 0.00000 0.00000 0.00000 + 2 2S 0.28848 3.48520 0.00000 0.00000 0.00000 + 3 3S -0.51610 -0.66486 0.00000 0.00000 0.00000 + 4 4S 0.11407 0.12579 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.70805 + 7 5PZ 0.65218 2.11821 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.06508 + 10 6PZ -0.49306 -0.26670 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.02428 + 13 7PZ 0.12606 0.03305 0.00000 0.00000 0.00000 + 14 8D 0 2.24126 0.95521 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.55157 + 17 8D+2 0.00000 0.00000 -0.32779 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.32779 0.00000 + 19 9D 0 -1.45289 -0.25662 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.03660 + 22 9D+2 0.00000 0.00000 0.13094 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.13094 0.00000 + 24 2 F 1S 0.07950 0.01106 0.00000 0.00000 0.00000 + 25 2S 0.00657 -0.07960 0.00000 0.00000 0.00000 + 26 3S -1.42768 -0.04155 0.00000 0.00000 0.00000 + 27 4S 1.02925 -3.40031 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 -0.06575 + 30 5PZ -0.02185 0.28295 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.02616 + 33 6PZ 0.28573 -0.03667 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.69276 + 36 7PZ -0.16380 1.23623 0.00000 0.00000 0.00000 + 37 8D 0 -0.00249 -0.03197 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02629 + 40 8D+2 0.00000 0.00000 -0.03166 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 -0.03166 0.00000 + 42 9D 0 -0.04298 0.84086 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 1.12939 + 45 9D+2 0.00000 0.00000 1.04151 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 1.04151 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.60860 1.73788 1.92144 1.92144 2.09497 + 1 1 Li 1S 0.00000 0.90837 0.00000 0.00000 -1.19254 + 2 2S 0.00000 4.98192 0.00000 0.00000 -6.28474 + 3 3S 0.00000 -1.23216 0.00000 0.00000 1.02092 + 4 4S 0.00000 0.21889 0.00000 0.00000 -0.23968 + 5 5PX 0.70805 0.00000 0.00000 -0.04576 0.00000 + 6 5PY 0.00000 0.00000 -0.04576 0.00000 0.00000 + 7 5PZ 0.00000 2.54779 0.00000 0.00000 -4.21113 + 8 6PX -0.06508 0.00000 0.00000 0.29195 0.00000 + 9 6PY 0.00000 0.00000 0.29195 0.00000 0.00000 + 10 6PZ 0.00000 -0.49834 0.00000 0.00000 0.37001 + 11 7PX 0.02428 0.00000 0.00000 -0.07208 0.00000 + 12 7PY 0.00000 0.00000 -0.07208 0.00000 0.00000 + 13 7PZ 0.00000 0.06855 0.00000 0.00000 -0.06176 + 14 8D 0 0.00000 0.73139 0.00000 0.00000 -0.92674 + 15 8D+1 0.55157 0.00000 0.00000 -0.72865 0.00000 + 16 8D-1 0.00000 0.00000 -0.72865 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.20984 0.00000 0.00000 -0.42329 + 20 9D+1 -0.03660 0.00000 0.00000 0.66533 0.00000 + 21 9D-1 0.00000 0.00000 0.66533 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 -0.01252 0.00000 0.00000 0.00786 + 25 2S 0.00000 0.12401 0.00000 0.00000 -0.20963 + 26 3S 0.00000 0.00152 0.00000 0.00000 0.19874 + 27 4S 0.00000 -4.45097 0.00000 0.00000 6.72777 + 28 5PX -0.06575 0.00000 0.00000 -0.97480 0.00000 + 29 5PY 0.00000 0.00000 -0.97480 0.00000 0.00000 + 30 5PZ 0.00000 0.59451 0.00000 0.00000 0.74163 + 31 6PX 0.02616 0.00000 0.00000 1.48274 0.00000 + 32 6PY 0.00000 0.00000 1.48274 0.00000 0.00000 + 33 6PZ 0.00000 -0.57823 0.00000 0.00000 -1.53307 + 34 7PX -0.69276 0.00000 0.00000 -0.76080 0.00000 + 35 7PY 0.00000 0.00000 -0.76080 0.00000 0.00000 + 36 7PZ 0.00000 2.31340 0.00000 0.00000 -1.55727 + 37 8D 0 0.00000 -0.00293 0.00000 0.00000 0.00051 + 38 8D+1 -0.02629 0.00000 0.00000 0.00581 0.00000 + 39 8D-1 0.00000 0.00000 0.00581 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.58467 0.00000 0.00000 0.23238 + 43 9D+1 1.12939 0.00000 0.00000 -0.15202 0.00000 + 44 9D-1 0.00000 0.00000 -0.15202 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.67780 5.03912 5.03912 5.06392 5.11883 + 1 1 Li 1S 0.20549 0.00000 0.00000 0.18480 0.00000 + 2 2S 0.86673 0.00000 0.00000 0.39980 0.00000 + 3 3S 0.21823 0.00000 0.00000 -0.10159 0.00000 + 4 4S -0.05193 0.00000 0.00000 0.01866 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.29707 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.22235 0.00000 0.00000 0.14064 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.03927 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.28133 0.00000 0.00000 -0.02418 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01309 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.07995 0.00000 0.00000 0.00263 0.00000 + 14 8D 0 -0.49187 0.00000 0.00000 -0.11319 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.24938 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.10785 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.10785 0.00000 0.00000 + 19 9D 0 0.37247 0.00000 0.00000 0.08216 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03875 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.03443 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.03443 0.00000 0.00000 + 24 2 F 1S 0.03808 0.00000 0.00000 -0.00184 0.00000 + 25 2S -1.87797 0.00000 0.00000 -0.08204 0.00000 + 26 3S 2.82350 0.00000 0.00000 0.20334 0.00000 + 27 4S -2.18148 0.00000 0.00000 -0.42933 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01387 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.03006 0.00000 0.00000 0.00414 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.06293 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00157 0.00000 0.00000 -0.00846 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.25365 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.44464 0.00000 0.00000 0.22044 0.00000 + 37 8D 0 -0.02358 0.00000 0.00000 1.18036 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 1.19261 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 1.17441 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 1.17441 0.00000 0.00000 + 42 9D 0 -0.12857 0.00000 0.00000 -0.63523 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.69558 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.60240 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 -0.60240 0.00000 0.00000 + 46 + V + Eigenvalues -- 5.11883 + 1 1 Li 1S 0.00000 + 2 2S 0.00000 + 3 3S 0.00000 + 4 4S 0.00000 + 5 5PX 0.00000 + 6 5PY -0.29707 + 7 5PZ 0.00000 + 8 6PX 0.00000 + 9 6PY 0.03927 + 10 6PZ 0.00000 + 11 7PX 0.00000 + 12 7PY -0.01309 + 13 7PZ 0.00000 + 14 8D 0 0.00000 + 15 8D+1 0.00000 + 16 8D-1 -0.24938 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 0.00000 + 20 9D+1 0.00000 + 21 9D-1 0.03875 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 F 1S 0.00000 + 25 2S 0.00000 + 26 3S 0.00000 + 27 4S 0.00000 + 28 5PX 0.00000 + 29 5PY -0.01387 + 30 5PZ 0.00000 + 31 6PX 0.00000 + 32 6PY 0.06293 + 33 6PZ 0.00000 + 34 7PX 0.00000 + 35 7PY 0.25365 + 36 7PZ 0.00000 + 37 8D 0 0.00000 + 38 8D+1 0.00000 + 39 8D-1 1.19261 + 40 8D+2 0.00000 + 41 8D-2 0.00000 + 42 9D 0 0.00000 + 43 9D+1 0.00000 + 44 9D-1 -0.69558 + 45 9D+2 0.00000 + 46 9D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 0.99618 + 2 2S -0.05068 0.05595 + 3 3S -0.00382 -0.00328 0.00025 + 4 4S 0.00199 0.00024 -0.00003 0.00001 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00672 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.05773 0.05408 -0.00308 0.00022 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00192 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00906 -0.00843 0.00049 -0.00003 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00054 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00208 0.00199 -0.00011 0.00001 0.00000 + 14 8D 0 -0.00913 0.00501 -0.00027 0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00188 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00699 0.00828 -0.00048 0.00004 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00844 -0.01114 0.00097 0.00008 0.00000 + 25 2S -0.01636 0.01926 -0.00283 0.00006 0.00000 + 26 3S -0.02521 0.03068 -0.00375 0.00010 0.00000 + 27 4S 0.07156 -0.06367 0.00346 -0.00025 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.05155 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.05168 -0.14465 0.00854 -0.00083 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.03746 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.03913 -0.10623 0.00632 -0.00060 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00595 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.01080 -0.00211 0.00013 -0.00004 0.00000 + 37 8D 0 0.00139 0.00053 -0.00005 0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00457 0.00691 -0.00043 0.00003 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00168 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00672 + 7 5PZ 0.00000 0.05240 + 8 6PX 0.00000 0.00000 0.00055 + 9 6PY -0.00192 0.00000 0.00000 0.00055 + 10 6PZ 0.00000 -0.00816 0.00000 0.00000 0.00127 + 11 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000 + 12 7PY 0.00054 0.00000 0.00000 -0.00015 0.00000 + 13 7PZ 0.00000 0.00192 0.00000 0.00000 -0.00030 + 14 8D 0 0.00000 0.00488 0.00000 0.00000 -0.00076 + 15 8D+1 0.00000 0.00000 -0.00054 0.00000 0.00000 + 16 8D-1 0.00188 0.00000 0.00000 -0.00054 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00802 0.00000 0.00000 -0.00124 + 20 9D+1 0.00000 0.00000 -0.00018 0.00000 0.00000 + 21 9D-1 0.00062 0.00000 0.00000 -0.00018 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 -0.00871 0.00000 0.00000 0.00143 + 25 2S 0.00000 0.01519 0.00000 0.00000 -0.00330 + 26 3S 0.00000 0.02569 0.00000 0.00000 -0.00506 + 27 4S 0.00000 -0.06202 0.00000 0.00000 0.00958 + 28 5PX 0.00000 0.00000 -0.01477 0.00000 0.00000 + 29 5PY 0.05155 0.00000 0.00000 -0.01477 0.00000 + 30 5PZ 0.00000 -0.14010 0.00000 0.00000 0.02156 + 31 6PX 0.00000 0.00000 -0.01073 0.00000 0.00000 + 32 6PY 0.03746 0.00000 0.00000 -0.01073 0.00000 + 33 6PZ 0.00000 -0.10279 0.00000 0.00000 0.01585 + 34 7PX 0.00000 0.00000 -0.00171 0.00000 0.00000 + 35 7PY 0.00595 0.00000 0.00000 -0.00171 0.00000 + 36 7PZ 0.00000 -0.00210 0.00000 0.00000 0.00028 + 37 8D 0 0.00000 0.00049 0.00000 0.00000 -0.00008 + 38 8D+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 39 8D-1 -0.00022 0.00000 0.00000 0.00006 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00665 0.00000 0.00000 -0.00104 + 43 9D+1 0.00000 0.00000 0.00048 0.00000 0.00000 + 44 9D-1 -0.00168 0.00000 0.00000 0.00048 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00004 + 12 7PY 0.00000 0.00004 + 13 7PZ 0.00000 0.00000 0.00007 + 14 8D 0 0.00000 0.00000 0.00018 0.00047 + 15 8D+1 0.00015 0.00000 0.00000 0.00000 0.00052 + 16 8D-1 0.00000 0.00015 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00029 0.00074 0.00000 + 20 9D+1 0.00005 0.00000 0.00000 0.00000 0.00017 + 21 9D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 -0.00023 -0.00057 0.00000 + 25 2S 0.00000 0.00000 0.00057 0.00239 0.00000 + 26 3S 0.00000 0.00000 0.00096 0.00349 0.00000 + 27 4S 0.00000 0.00000 -0.00227 -0.00570 0.00000 + 28 5PX 0.00414 0.00000 0.00000 0.00000 0.01440 + 29 5PY 0.00000 0.00414 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00514 -0.01238 0.00000 + 31 6PX 0.00301 0.00000 0.00000 0.00000 0.01047 + 32 6PY 0.00000 0.00301 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00377 -0.00912 0.00000 + 34 7PX 0.00048 0.00000 0.00000 0.00000 0.00166 + 35 7PY 0.00000 0.00048 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00008 -0.00010 0.00000 + 37 8D 0 0.00000 0.00000 0.00002 0.00004 0.00000 + 38 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00006 + 39 8D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00024 0.00061 0.00000 + 43 9D+1 -0.00014 0.00000 0.00000 0.00000 -0.00047 + 44 9D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00052 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00123 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006 + 21 9D-1 0.00017 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 -0.00144 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00158 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00309 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00955 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00475 + 29 5PY 0.01440 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02183 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00345 + 32 6PY 0.01047 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.01599 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00055 + 35 7PY 0.00166 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00038 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 39 8D-1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00102 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00016 + 44 9D-1 -0.00047 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00006 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 1.04766 + 25 2S 0.00000 0.00000 0.00000 -0.09746 0.23675 + 26 3S 0.00000 0.00000 0.00000 -0.13525 0.27507 + 27 4S 0.00000 0.00000 0.00000 0.00344 0.00125 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00475 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00373 0.01870 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00345 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00124 0.00635 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00529 0.01081 + 37 8D 0 0.00000 0.00000 0.00000 -0.00020 0.00040 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00187 0.00353 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00016 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.32132 + 27 4S -0.00827 0.07499 + 28 5PX 0.00000 0.00000 0.39553 + 29 5PY 0.00000 0.00000 0.00000 0.39553 + 30 5PZ -0.00060 0.17035 0.00000 0.00000 0.40104 + 31 6PX 0.00000 0.00000 0.28745 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.28745 0.00000 + 33 6PZ -0.00895 0.12438 0.00000 0.00000 0.29221 + 34 7PX 0.00000 0.00000 0.04569 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.04569 0.00000 + 36 7PZ 0.01211 0.00338 0.00000 0.00000 0.00997 + 37 8D 0 0.00054 -0.00056 0.00000 0.00000 -0.00147 + 38 8D+1 0.00000 0.00000 -0.00170 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.00170 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00512 -0.00773 0.00000 0.00000 -0.01767 + 43 9D+1 0.00000 0.00000 -0.01291 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.01291 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.20890 + 32 6PY 0.00000 0.20890 + 33 6PZ 0.00000 0.00000 0.21314 + 34 7PX 0.03321 0.00000 0.00000 0.00528 + 35 7PY 0.00000 0.03321 0.00000 0.00000 0.00528 + 36 7PZ 0.00000 0.00000 0.00694 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00108 0.00000 0.00000 + 38 8D+1 -0.00124 0.00000 0.00000 -0.00020 0.00000 + 39 8D-1 0.00000 -0.00124 0.00000 0.00000 -0.00020 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.01301 0.00000 0.00000 + 43 9D+1 -0.00938 0.00000 0.00000 -0.00149 0.00000 + 44 9D-1 0.00000 -0.00938 0.00000 0.00000 -0.00149 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00083 + 37 8D 0 -0.00003 0.00001 + 38 8D+1 0.00000 0.00000 0.00001 + 39 8D-1 0.00000 0.00000 0.00000 0.00001 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00023 0.00007 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00086 + 43 9D+1 0.00000 0.00000 0.00042 + 44 9D-1 0.00000 0.00000 0.00000 0.00042 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 0.99618 + 2 2S -0.05068 0.05595 + 3 3S -0.00382 -0.00328 0.00025 + 4 4S 0.00199 0.00024 -0.00003 0.00001 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00672 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.05773 0.05408 -0.00308 0.00022 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00192 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00906 -0.00843 0.00049 -0.00003 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00054 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00208 0.00199 -0.00011 0.00001 0.00000 + 14 8D 0 -0.00913 0.00501 -0.00027 0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00188 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00699 0.00828 -0.00048 0.00004 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00844 -0.01114 0.00097 0.00008 0.00000 + 25 2S -0.01636 0.01926 -0.00283 0.00006 0.00000 + 26 3S -0.02521 0.03068 -0.00375 0.00010 0.00000 + 27 4S 0.07156 -0.06367 0.00346 -0.00025 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.05155 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.05168 -0.14465 0.00854 -0.00083 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.03746 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.03913 -0.10623 0.00632 -0.00060 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00595 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.01080 -0.00211 0.00013 -0.00004 0.00000 + 37 8D 0 0.00139 0.00053 -0.00005 0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00457 0.00691 -0.00043 0.00003 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00168 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00672 + 7 5PZ 0.00000 0.05240 + 8 6PX 0.00000 0.00000 0.00055 + 9 6PY -0.00192 0.00000 0.00000 0.00055 + 10 6PZ 0.00000 -0.00816 0.00000 0.00000 0.00127 + 11 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000 + 12 7PY 0.00054 0.00000 0.00000 -0.00015 0.00000 + 13 7PZ 0.00000 0.00192 0.00000 0.00000 -0.00030 + 14 8D 0 0.00000 0.00488 0.00000 0.00000 -0.00076 + 15 8D+1 0.00000 0.00000 -0.00054 0.00000 0.00000 + 16 8D-1 0.00188 0.00000 0.00000 -0.00054 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00802 0.00000 0.00000 -0.00124 + 20 9D+1 0.00000 0.00000 -0.00018 0.00000 0.00000 + 21 9D-1 0.00062 0.00000 0.00000 -0.00018 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 -0.00871 0.00000 0.00000 0.00143 + 25 2S 0.00000 0.01519 0.00000 0.00000 -0.00330 + 26 3S 0.00000 0.02569 0.00000 0.00000 -0.00506 + 27 4S 0.00000 -0.06202 0.00000 0.00000 0.00958 + 28 5PX 0.00000 0.00000 -0.01477 0.00000 0.00000 + 29 5PY 0.05155 0.00000 0.00000 -0.01477 0.00000 + 30 5PZ 0.00000 -0.14010 0.00000 0.00000 0.02156 + 31 6PX 0.00000 0.00000 -0.01073 0.00000 0.00000 + 32 6PY 0.03746 0.00000 0.00000 -0.01073 0.00000 + 33 6PZ 0.00000 -0.10279 0.00000 0.00000 0.01585 + 34 7PX 0.00000 0.00000 -0.00171 0.00000 0.00000 + 35 7PY 0.00595 0.00000 0.00000 -0.00171 0.00000 + 36 7PZ 0.00000 -0.00210 0.00000 0.00000 0.00028 + 37 8D 0 0.00000 0.00049 0.00000 0.00000 -0.00008 + 38 8D+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 39 8D-1 -0.00022 0.00000 0.00000 0.00006 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00665 0.00000 0.00000 -0.00104 + 43 9D+1 0.00000 0.00000 0.00048 0.00000 0.00000 + 44 9D-1 -0.00168 0.00000 0.00000 0.00048 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00004 + 12 7PY 0.00000 0.00004 + 13 7PZ 0.00000 0.00000 0.00007 + 14 8D 0 0.00000 0.00000 0.00018 0.00047 + 15 8D+1 0.00015 0.00000 0.00000 0.00000 0.00052 + 16 8D-1 0.00000 0.00015 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00029 0.00074 0.00000 + 20 9D+1 0.00005 0.00000 0.00000 0.00000 0.00017 + 21 9D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 -0.00023 -0.00057 0.00000 + 25 2S 0.00000 0.00000 0.00057 0.00239 0.00000 + 26 3S 0.00000 0.00000 0.00096 0.00349 0.00000 + 27 4S 0.00000 0.00000 -0.00227 -0.00570 0.00000 + 28 5PX 0.00414 0.00000 0.00000 0.00000 0.01440 + 29 5PY 0.00000 0.00414 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00514 -0.01238 0.00000 + 31 6PX 0.00301 0.00000 0.00000 0.00000 0.01047 + 32 6PY 0.00000 0.00301 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00377 -0.00912 0.00000 + 34 7PX 0.00048 0.00000 0.00000 0.00000 0.00166 + 35 7PY 0.00000 0.00048 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00008 -0.00010 0.00000 + 37 8D 0 0.00000 0.00000 0.00002 0.00004 0.00000 + 38 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00006 + 39 8D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00024 0.00061 0.00000 + 43 9D+1 -0.00014 0.00000 0.00000 0.00000 -0.00047 + 44 9D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00052 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00123 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006 + 21 9D-1 0.00017 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 -0.00144 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00158 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00309 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00955 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00475 + 29 5PY 0.01440 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.02183 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00345 + 32 6PY 0.01047 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.01599 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00055 + 35 7PY 0.00166 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00038 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 39 8D-1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00102 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00016 + 44 9D-1 -0.00047 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00006 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 1.04766 + 25 2S 0.00000 0.00000 0.00000 -0.09746 0.23675 + 26 3S 0.00000 0.00000 0.00000 -0.13525 0.27507 + 27 4S 0.00000 0.00000 0.00000 0.00344 0.00125 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00475 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00373 0.01870 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00345 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00124 0.00635 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00529 0.01081 + 37 8D 0 0.00000 0.00000 0.00000 -0.00020 0.00040 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00187 0.00353 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00016 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.32132 + 27 4S -0.00827 0.07499 + 28 5PX 0.00000 0.00000 0.39553 + 29 5PY 0.00000 0.00000 0.00000 0.39553 + 30 5PZ -0.00060 0.17035 0.00000 0.00000 0.40104 + 31 6PX 0.00000 0.00000 0.28745 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.28745 0.00000 + 33 6PZ -0.00895 0.12438 0.00000 0.00000 0.29221 + 34 7PX 0.00000 0.00000 0.04569 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.04569 0.00000 + 36 7PZ 0.01211 0.00338 0.00000 0.00000 0.00997 + 37 8D 0 0.00054 -0.00056 0.00000 0.00000 -0.00147 + 38 8D+1 0.00000 0.00000 -0.00170 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.00170 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00512 -0.00773 0.00000 0.00000 -0.01767 + 43 9D+1 0.00000 0.00000 -0.01291 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.01291 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.20890 + 32 6PY 0.00000 0.20890 + 33 6PZ 0.00000 0.00000 0.21314 + 34 7PX 0.03321 0.00000 0.00000 0.00528 + 35 7PY 0.00000 0.03321 0.00000 0.00000 0.00528 + 36 7PZ 0.00000 0.00000 0.00694 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00108 0.00000 0.00000 + 38 8D+1 -0.00124 0.00000 0.00000 -0.00020 0.00000 + 39 8D-1 0.00000 -0.00124 0.00000 0.00000 -0.00020 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.01301 0.00000 0.00000 + 43 9D+1 -0.00938 0.00000 0.00000 -0.00149 0.00000 + 44 9D-1 0.00000 -0.00938 0.00000 0.00000 -0.00149 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00083 + 37 8D 0 -0.00003 0.00001 + 38 8D+1 0.00000 0.00000 0.00001 + 39 8D-1 0.00000 0.00000 0.00000 0.00001 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00023 0.00007 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00086 + 43 9D+1 0.00000 0.00000 0.00042 + 44 9D-1 0.00000 0.00000 0.00000 0.00042 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 1.99237 + 2 2S -0.01321 0.11190 + 3 3S -0.00121 -0.00565 0.00051 + 4 4S 0.00027 0.00024 -0.00005 0.00001 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.01343 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00241 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00018 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00001 -0.00070 0.00004 0.00000 0.00000 + 25 2S -0.00030 0.00689 -0.00071 0.00001 0.00000 + 26 3S -0.00316 0.02266 -0.00211 0.00003 0.00000 + 27 4S 0.02392 -0.08664 0.00433 -0.00019 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00624 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00146 0.01217 -0.00023 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.02313 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.01439 0.04105 -0.00100 0.00002 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00807 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00574 0.00221 -0.00007 0.00001 0.00000 + 37 8D 0 0.00004 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00180 -0.00001 -0.00001 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00060 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.01343 + 7 5PZ 0.00000 0.10480 + 8 6PX 0.00000 0.00000 0.00110 + 9 6PY -0.00241 0.00000 0.00000 0.00110 + 10 6PZ 0.00000 -0.01022 0.00000 0.00000 0.00255 + 11 7PX 0.00000 0.00000 -0.00017 0.00000 0.00000 + 12 7PY 0.00018 0.00000 0.00000 -0.00017 0.00000 + 13 7PZ 0.00000 0.00064 0.00000 0.00000 -0.00033 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 -0.00085 0.00000 0.00000 0.00005 + 25 2S 0.00000 0.00824 0.00000 0.00000 -0.00069 + 26 3S 0.00000 0.02638 0.00000 0.00000 -0.00229 + 27 4S 0.00000 -0.07538 0.00000 0.00000 0.00843 + 28 5PX 0.00000 0.00000 -0.00068 0.00000 0.00000 + 29 5PY 0.00624 0.00000 0.00000 -0.00068 0.00000 + 30 5PZ 0.00000 0.01376 0.00000 0.00000 0.00059 + 31 6PX 0.00000 0.00000 -0.00300 0.00000 0.00000 + 32 6PY 0.02313 0.00000 0.00000 -0.00300 0.00000 + 33 6PZ 0.00000 0.02509 0.00000 0.00000 0.00269 + 34 7PX 0.00000 0.00000 -0.00181 0.00000 0.00000 + 35 7PY 0.00807 0.00000 0.00000 -0.00181 0.00000 + 36 7PZ 0.00000 -0.00071 0.00000 0.00000 0.00020 + 37 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00005 0.00000 0.00000 0.00004 + 43 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 44 9D-1 0.00060 0.00000 0.00000 -0.00002 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00009 + 12 7PY 0.00000 0.00009 + 13 7PZ 0.00000 0.00000 0.00014 + 14 8D 0 0.00000 0.00000 0.00000 0.00095 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00105 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00130 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 -0.00008 0.00000 + 25 2S 0.00000 0.00000 0.00002 0.00161 0.00000 + 26 3S 0.00000 0.00000 0.00009 0.00350 0.00000 + 27 4S 0.00000 0.00000 -0.00055 -0.00343 0.00000 + 28 5PX 0.00004 0.00000 0.00000 0.00000 0.00382 + 29 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 + 31 6PX 0.00018 0.00000 0.00000 0.00000 0.01052 + 32 6PY 0.00000 0.00018 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00020 -0.00215 0.00000 + 34 7PX 0.00015 0.00000 0.00000 0.00000 0.00174 + 35 7PY 0.00000 0.00015 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00002 -0.00006 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00008 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00105 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00247 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011 + 21 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 -0.00012 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00070 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00233 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00632 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00082 + 29 5PY 0.00382 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00173 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00267 + 32 6PY 0.01052 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00067 + 35 7PY 0.00174 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00011 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 2.09532 + 25 2S 0.00000 0.00000 0.00000 -0.04510 0.47350 + 26 3S 0.00000 0.00000 0.00000 -0.05005 0.43435 + 27 4S 0.00000 0.00000 0.00000 0.00047 0.00094 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00082 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00267 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00067 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.64264 + 27 4S -0.01190 0.14999 + 28 5PX 0.00000 0.00000 0.79107 + 29 5PY 0.00000 0.00000 0.00000 0.79107 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.80207 + 31 6PX 0.00000 0.00000 0.28190 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.28190 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.28657 + 34 7PX 0.00000 0.00000 0.01138 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.01138 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00248 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.41780 + 32 6PY 0.00000 0.41780 + 33 6PZ 0.00000 0.00000 0.42629 + 34 7PX 0.03744 0.00000 0.00000 0.01056 + 35 7PY 0.00000 0.03744 0.00000 0.00000 0.01056 + 36 7PZ 0.00000 0.00000 0.00782 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00166 + 37 8D 0 0.00000 0.00002 + 38 8D+1 0.00000 0.00000 0.00001 + 39 8D-1 0.00000 0.00000 0.00000 0.00001 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00173 + 43 9D+1 0.00000 0.00000 0.00084 + 44 9D-1 0.00000 0.00000 0.00000 0.00084 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.98681 0.99340 0.99340 0.00000 + 2 2S 0.09092 0.04546 0.04546 0.00000 + 3 3S -0.00616 -0.00308 -0.00308 0.00000 + 4 4S 0.00035 0.00018 0.00018 0.00000 + 5 5PX 0.04925 0.02462 0.02462 0.00000 + 6 5PY 0.04925 0.02462 0.02462 0.00000 + 7 5PZ 0.09171 0.04586 0.04586 0.00000 + 8 6PX -0.00699 -0.00350 -0.00350 0.00000 + 9 6PY -0.00699 -0.00350 -0.00350 0.00000 + 10 6PZ 0.00101 0.00050 0.00050 0.00000 + 11 7PX 0.00047 0.00023 0.00023 0.00000 + 12 7PY 0.00047 0.00023 0.00023 0.00000 + 13 7PZ -0.00025 -0.00012 -0.00012 0.00000 + 14 8D 0 0.00154 0.00077 0.00077 0.00000 + 15 8D+1 0.01757 0.00879 0.00879 0.00000 + 16 8D-1 0.01757 0.00879 0.00879 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00857 -0.00429 -0.00429 0.00000 + 20 9D+1 0.00458 0.00229 0.00229 0.00000 + 21 9D-1 0.00458 0.00229 0.00229 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 1.99900 0.99950 0.99950 0.00000 + 25 2S 0.87947 0.43974 0.43974 0.00000 + 26 3S 1.06245 0.53123 0.53123 0.00000 + 27 4S 0.00366 0.00183 0.00183 0.00000 + 28 5PX 1.09458 0.54729 0.54729 0.00000 + 29 5PY 1.09458 0.54729 0.54729 0.00000 + 30 5PZ 1.11418 0.55709 0.55709 0.00000 + 31 6PX 0.77064 0.38532 0.38532 0.00000 + 32 6PY 0.77064 0.38532 0.38532 0.00000 + 33 6PZ 0.76496 0.38248 0.38248 0.00000 + 34 7PX 0.06819 0.03409 0.03409 0.00000 + 35 7PY 0.06819 0.03409 0.03409 0.00000 + 36 7PZ 0.01889 0.00945 0.00945 0.00000 + 37 8D 0 0.00014 0.00007 0.00007 0.00000 + 38 8D+1 0.00009 0.00004 0.00004 0.00000 + 39 8D-1 0.00009 0.00004 0.00004 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00013 -0.00006 -0.00006 0.00000 + 43 9D+1 0.00162 0.00081 0.00081 0.00000 + 44 9D-1 0.00162 0.00081 0.00081 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.182475 0.104654 + 2 F 0.104654 9.608217 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.712871 0.000000 + 2 F -0.712871 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.712871 0.000000 + 2 F -0.712871 0.000000 + Electronic spatial extent (au): = 30.7666 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -6.5073 Tot= 6.5073 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1682 YY= -7.1682 ZZ= -0.6239 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.1814 YY= -2.1814 ZZ= 4.3628 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -12.6559 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.5782 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5782 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.5779 YYYY= -7.5779 ZZZZ= -7.1442 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.5260 XXZZ= -3.8677 YYZZ= -3.8677 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.137774610674D+00 E-N=-2.762379628889D+02 KE= 1.068483511145D+02 + Symmetry A1 KE= 9.541868260727D+01 + Symmetry A2 KE=-2.344440420573D-54 + Symmetry B1 KE= 5.714834253603D+00 + Symmetry B2 KE= 5.714834253603D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.126879 37.250125 + 2 O -2.442847 3.576177 + 3 O -1.382416 3.901450 + 4 O -0.499318 2.981589 + 5 O -0.474300 2.857417 + 6 O -0.474300 2.857417 + 7 V -0.010619 0.057734 + 8 V 0.012298 0.015981 + 9 V 0.012298 0.015981 + 10 V 0.017225 0.037346 + 11 V 0.033432 0.069333 + 12 V 0.055474 0.104737 + 13 V 0.055474 0.104737 + 14 V 0.088525 0.134846 + 15 V 0.173689 0.309265 + 16 V 0.176579 0.254482 + 17 V 0.176579 0.254482 + 18 V 0.195182 0.213944 + 19 V 0.195182 0.213944 + 20 V 0.206951 0.327388 + 21 V 0.248657 0.516907 + 22 V 0.248657 0.516907 + 23 V 0.362142 0.645975 + 24 V 0.406398 0.479409 + 25 V 0.406398 0.479409 + 26 V 0.460119 0.807431 + 27 V 0.556357 0.639911 + 28 V 0.556357 0.639911 + 29 V 0.609035 0.878672 + 30 V 0.609035 0.878672 + 31 V 0.653292 0.984990 + 32 V 1.407547 2.106480 + 33 V 1.502091 1.649365 + 34 V 1.502091 1.649365 + 35 V 1.608595 1.813097 + 36 V 1.608595 1.813097 + 37 V 1.737878 3.872374 + 38 V 1.921436 4.947416 + 39 V 1.921436 4.947416 + 40 V 2.094971 5.484766 + 41 V 2.677800 5.812567 + 42 V 5.039124 6.642209 + 43 V 5.039124 6.642209 + 44 V 5.063915 6.753256 + 45 V 5.118831 6.735919 + 46 V 5.118831 6.735919 + Total kinetic energy from orbitals= 1.068483511145D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:05:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\F1Li1\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,1\Li\F,1,1.56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF= + -106.9570921\MP2=-107.1943608\MP3=-107.189848\PUHF=-106.9570921\PMP2-0 + =-107.1943608\MP4SDQ=-107.1961503\CCSD=-107.1943141\CCSD(T)=-107.19928 + 86\RMSD=5.774e-09\PG=C*V [C*(Li1F1)]\\@ + + + THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. + -- LARRY BURGGRAF + Job cpu time: 0 days 0 hours 0 minutes 24.8 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:05:59 2019. diff --git a/G09/Small_core/Molecules/avdz/LiF.xyz b/G09/Small_core/Molecules/avdz/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Small_core/Molecules/avdz/LiH.inp b/G09/Small_core/Molecules/avdz/LiH.inp new file mode 100644 index 0000000..732e585 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/LiH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Small_core/Molecules/avdz/LiH.out b/G09/Small_core/Molecules/avdz/LiH.out new file mode 100644 index 0000000..ddf409d --- /dev/null +++ b/G09/Small_core/Molecules/avdz/LiH.out @@ -0,0 +1,1358 @@ + Entering Gaussian System, Link 0=g09 + Input=LiH.inp + Output=LiH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7420.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7421. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:06:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + H 1 R + Variables: + R 1.61453 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 1 + AtmWgt= 7.0160045 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.7928460 + AtZNuc= 3.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.614530 + --------------------------------------------------------------------- + Stoichiometry HLi + Framework group C*V[C*(HLi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.403632 + 2 1 0 0.000000 0.000000 -1.210897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 + Leave Link 202 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 + 0.8634540000D-02 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.762754751051 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051 + 0.5627360000D-02 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051 + 0.1239000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.762754751051 + 0.7236143000D-01 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -2.288264253153 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -2.288264253153 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.288264253153 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -2.288264253153 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -2.288264253153 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 53 primitive gaussians, 34 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.9832780444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 8.22D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -8.03787476321571 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) + (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) + (PI) (PI) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=996118. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.95884930177016 + DIIS: error= 2.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95884930177016 IErMin= 1 ErrMin= 2.47D-02 + ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 1.19D-02 + IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.265 Goal= None Shift= 0.000 + GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.90D-03 MaxDP=9.74D-02 OVMax= 1.22D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -7.97043551433136 Delta-E= -0.011586212561 Rises=F Damp=T + DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.97043551433136 IErMin= 2 ErrMin= 1.37D-02 + ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 1.19D-02 + IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 + Coeff-Com: -0.118D+01 0.218D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.102D+01 0.202D+01 + Gap= 0.285 Goal= None Shift= 0.000 + RMSDP=3.04D-03 MaxDP=5.64D-02 DE=-1.16D-02 OVMax= 2.39D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.98413828478042 Delta-E= -0.013702770449 Rises=F Damp=F + DIIS: error= 9.77D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98413828478042 IErMin= 3 ErrMin= 9.77D-04 + ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 3.54D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 + Coeff-Com: 0.503D+00-0.938D+00 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.498D+00-0.929D+00 0.143D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=3.20D-04 MaxDP=4.65D-03 DE=-1.37D-02 OVMax= 1.12D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.98422192909557 Delta-E= -0.000083644315 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98422192909557 IErMin= 4 ErrMin= 2.06D-04 + ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 1.03D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 + Coeff-Com: -0.230D+00 0.435D+00-0.946D+00 0.174D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.229D+00 0.434D+00-0.944D+00 0.174D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=1.41D-04 MaxDP=2.56D-03 DE=-8.36D-05 OVMax= 4.82D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.98422986210237 Delta-E= -0.000007933007 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98422986210237 IErMin= 5 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 7.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-01-0.414D-01 0.172D+00-0.388D+00 0.124D+01 + Coeff: 0.210D-01-0.414D-01 0.172D+00-0.388D+00 0.124D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=1.95D-05 MaxDP=2.21D-04 DE=-7.93D-06 OVMax= 3.71D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.98422996250614 Delta-E= -0.000000100404 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98422996250614 IErMin= 6 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 2.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.613D-03 0.152D-02-0.224D-01 0.404D-01-0.261D+00 0.124D+01 + Coeff: -0.613D-03 0.152D-02-0.224D-01 0.404D-01-0.261D+00 0.124D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=3.93D-06 MaxDP=4.04D-05 DE=-1.00D-07 OVMax= 1.14D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -7.98422996706017 Delta-E= -0.000000004554 Rises=F Damp=F + DIIS: error= 4.75D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98422996706017 IErMin= 7 ErrMin= 4.75D-07 + ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 4.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-03-0.385D-03 0.534D-02-0.833D-02 0.577D-01-0.336D+00 + Coeff-Com: 0.128D+01 + Coeff: 0.164D-03-0.385D-03 0.534D-02-0.833D-02 0.577D-01-0.336D+00 + Coeff: 0.128D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=2.54D-06 DE=-4.55D-09 OVMax= 6.94D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.98422996708622 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 7.95D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98422996708622 IErMin= 8 ErrMin= 7.95D-08 + ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-14 BMatP= 4.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-04-0.432D-04-0.672D-03 0.869D-03-0.868D-02 0.578D-01 + Coeff-Com: -0.283D+00 0.123D+01 + Coeff: 0.282D-04-0.432D-04-0.672D-03 0.869D-03-0.868D-02 0.578D-01 + Coeff: -0.283D+00 0.123D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=2.39D-08 MaxDP=2.95D-07 DE=-2.61D-11 OVMax= 7.57D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -7.98422996708660 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.30D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98422996708660 IErMin= 9 ErrMin= 8.30D-09 + ErrMax= 8.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 6.30D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.855D-05 0.171D-04-0.546D-04 0.872D-04-0.261D-03 0.171D-02 + Coeff-Com: -0.644D-03-0.146D+00 0.115D+01 + Coeff: -0.855D-05 0.171D-04-0.546D-04 0.872D-04-0.261D-03 0.171D-02 + Coeff: -0.644D-03-0.146D+00 0.115D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=8.01D-09 MaxDP=7.12D-08 DE=-3.82D-13 OVMax= 1.02D-07 + + SCF Done: E(ROHF) = -7.98422996709 A.U. after 9 cycles + NFock= 9 Conv=0.80D-08 -V/T= 2.0050 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.944526901479D+00 PE=-2.036866306457D+01 EE= 3.456628151564D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:06:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 32 + NBasis= 32 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 32 NOA= 2 NOB= 2 NVA= 30 NVB= 30 + Singles contribution to E2= -0.1798375969D-15 + Leave Link 801 at Fri Apr 5 16:06:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33369373 + LASXX= 8551 LTotXX= 8551 LenRXX= 8551 + LTotAB= 9897 MaxLAS= 38080 LenRXY= 38080 + NonZer= 40960 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 767527 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33369373 + LASXX= 8551 LTotXX= 8551 LenRXX= 38080 + LTotAB= 8528 MaxLAS= 38080 LenRXY= 8528 + NonZer= 40960 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 767504 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1274044848D-04 E2= -0.4994857892D-04 + alpha-beta T2 = 0.1478935991D-01 E2= -0.2730388447D-01 + beta-beta T2 = 0.1274044848D-04 E2= -0.4994857892D-04 + ANorm= 0.1007380187D+01 + E2 = -0.2740378163D-01 EUMP2 = -0.80116337487189D+01 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79842299671D+01 E(PMP2)= -0.80116337487D+01 + Leave Link 804 at Fri Apr 5 16:06:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.71171727D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5145210D-03 conv= 1.00D-05. + RLE energy= -0.0270501772 + E3= -0.67589460D-02 EROMP3= -0.80183926947D+01 + E4(SDQ)= -0.19244964D-02 ROMP4(SDQ)= -0.80203171911D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27045555E-01 E(Corr)= -8.0112755220 + NORM(A)= 0.10071258D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.2624926D-02 conv= 1.00D-05. + RLE energy= -0.0277296773 + DE(Corr)= -0.33710571E-01 E(CORR)= -8.0179405379 Delta=-6.67D-03 + NORM(A)= 0.10075482D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.9771640D-02 conv= 1.00D-05. + RLE energy= -0.0301287242 + DE(Corr)= -0.33920025E-01 E(CORR)= -8.0181499921 Delta=-2.09D-04 + NORM(A)= 0.10092579D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.9664503D-02 conv= 1.00D-05. + RLE energy= -0.0387060140 + DE(Corr)= -0.34694229E-01 E(CORR)= -8.0189241957 Delta=-7.74D-04 + NORM(A)= 0.10174618D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.2646733D-03 conv= 1.00D-05. + RLE energy= -0.0347339779 + DE(Corr)= -0.37442963E-01 E(CORR)= -8.0216729303 Delta=-2.75D-03 + NORM(A)= 0.10134163D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 9.5245239D-03 conv= 1.00D-05. + RLE energy= -0.0368988502 + DE(Corr)= -0.36193831E-01 E(CORR)= -8.0204237977 Delta= 1.25D-03 + NORM(A)= 0.10157465D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.0963477D-04 conv= 1.00D-05. + RLE energy= -0.0368829322 + DE(Corr)= -0.36888024E-01 E(CORR)= -8.0211179910 Delta=-6.94D-04 + NORM(A)= 0.10157234D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0428650D-04 conv= 1.00D-05. + RLE energy= -0.0368794792 + DE(Corr)= -0.36882078E-01 E(CORR)= -8.0211120448 Delta= 5.95D-06 + NORM(A)= 0.10157181D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.4910283D-05 conv= 1.00D-05. + RLE energy= -0.0368812815 + DE(Corr)= -0.36880504E-01 E(CORR)= -8.0211104714 Delta= 1.57D-06 + NORM(A)= 0.10157214D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.1751313D-05 conv= 1.00D-05. + RLE energy= -0.0368813391 + DE(Corr)= -0.36881314E-01 E(CORR)= -8.0211112810 Delta=-8.10D-07 + NORM(A)= 0.10157216D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.6703532D-06 conv= 1.00D-05. + RLE energy= -0.0368813681 + DE(Corr)= -0.36881327E-01 E(CORR)= -8.0211112940 Delta=-1.30D-08 + NORM(A)= 0.10157218D+01 + CI/CC converged in 11 iterations to DelEn=-1.30D-08 Conv= 1.00D-07 ErrA1= 4.67D-06 Conv= 1.00D-05 + Largest amplitude= 4.57D-02 + Time for triples= 0.94 seconds. + T4(CCSD)= -0.21960287D-04 + T5(CCSD)= 0.99582177D-06 + CCSD(T)= -0.80211322585D+01 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:06:08 2019, MaxMem= 33554432 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) + (PI) (PI) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -2.45523 -0.30021 + Alpha virt. eigenvalues -- -0.00789 0.01205 0.01205 0.01878 0.03130 + Alpha virt. eigenvalues -- 0.05082 0.05082 0.08076 0.14342 0.17908 + Alpha virt. eigenvalues -- 0.18603 0.18603 0.19563 0.19563 0.19989 + Alpha virt. eigenvalues -- 0.19989 0.23756 0.42968 0.52949 0.52949 + Alpha virt. eigenvalues -- 0.55656 0.55656 0.56038 0.56460 0.56460 + Alpha virt. eigenvalues -- 0.97562 1.54932 2.02917 2.03521 2.03521 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O V V V + Eigenvalues -- -2.45523 -0.30021 -0.00789 0.01205 0.01205 + 1 1 Li 1S 0.99501 -0.10688 -0.04875 0.00000 0.00000 + 2 2S -0.01253 0.32190 0.14063 0.00000 0.00000 + 3 3S -0.00991 0.05412 -0.23867 0.00000 0.00000 + 4 4S 0.00072 -0.00962 0.63093 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.05885 + 6 5PY 0.00000 0.00000 0.00000 0.05885 0.00000 + 7 5PZ 0.02681 -0.30327 0.14117 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06278 + 9 6PY 0.00000 0.00000 0.00000 -0.06278 0.00000 + 10 6PZ -0.00231 0.02782 0.49431 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 1.02183 + 12 7PY 0.00000 0.00000 0.00000 1.02183 0.00000 + 13 7PZ 0.00136 -0.00737 0.28248 0.00000 0.00000 + 14 8D 0 -0.00570 0.03908 0.02146 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01810 + 16 8D-1 0.00000 0.00000 0.00000 -0.01810 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00404 0.03708 0.00133 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.05386 + 21 9D-1 0.00000 0.00000 0.00000 0.05386 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00191 0.39813 -0.05539 0.00000 0.00000 + 25 2S 0.03135 0.19914 -0.09819 0.00000 0.00000 + 26 3S 0.00766 0.07392 0.36569 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00028 + 28 4PY 0.00000 0.00000 0.00000 0.00028 0.00000 + 29 4PZ 0.00111 0.01347 -0.00004 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00777 + 31 5PY 0.00000 0.00000 0.00000 0.00777 0.00000 + 32 5PZ 0.00793 -0.00910 -0.02205 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.01878 0.03130 0.05082 0.05082 0.08076 + 1 1 Li 1S 0.03416 0.07114 0.00000 0.00000 0.08106 + 2 2S -0.04852 -0.02697 0.00000 0.00000 0.02462 + 3 3S -0.38026 -0.12999 0.00000 0.00000 -5.54396 + 4 4S 0.00217 1.58108 0.00000 0.00000 -0.04944 + 5 5PX 0.00000 0.00000 0.10400 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.10400 0.00000 + 7 5PZ -0.04820 -0.05702 0.00000 0.00000 -0.17715 + 8 6PX 0.00000 0.00000 1.09297 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 1.09297 0.00000 + 10 6PZ -0.46913 -0.97095 0.00000 0.00000 3.38421 + 11 7PX 0.00000 0.00000 -0.61014 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.61014 0.00000 + 13 7PZ 1.09764 -0.02821 0.00000 0.00000 -0.43309 + 14 8D 0 -0.02673 -0.07277 0.00000 0.00000 0.07464 + 15 8D+1 0.00000 0.00000 -0.05933 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.05933 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01402 0.02725 0.00000 0.00000 -0.22972 + 20 9D+1 0.00000 0.00000 0.19698 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.19698 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.04465 -0.00383 0.00000 0.00000 0.06478 + 25 2S 0.08663 0.19839 0.00000 0.00000 0.24526 + 26 3S 0.05878 -1.49194 0.00000 0.00000 5.84801 + 27 4PX 0.00000 0.00000 0.00429 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00429 0.00000 + 29 4PZ -0.00049 -0.00009 0.00000 0.00000 -0.01046 + 30 5PX 0.00000 0.00000 0.00875 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00875 0.00000 + 32 5PZ 0.04071 0.02403 0.00000 0.00000 0.07765 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.14342 0.17908 0.18603 0.18603 0.19563 + 1 1 Li 1S -0.01305 0.01994 0.00000 0.00000 0.00000 + 2 2S -0.07239 -1.05641 0.00000 0.00000 0.00000 + 3 3S -3.42910 0.55994 0.00000 0.00000 0.00000 + 4 4S -0.56905 -0.80546 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 1.05535 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 1.05535 0.00000 + 7 5PZ 0.51671 -0.82005 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -1.04579 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -1.04579 0.00000 + 10 6PZ 1.12644 1.18088 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.31748 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.31748 0.00000 + 13 7PZ 0.26672 -0.15385 0.00000 0.00000 0.00000 + 14 8D 0 0.12532 0.34558 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.06237 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.06237 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.56077 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.17634 -0.93599 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.62356 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.62356 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 1.45944 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.08623 -0.06015 0.00000 0.00000 0.00000 + 25 2S -0.46487 -0.29689 0.00000 0.00000 0.00000 + 26 3S 5.06875 1.55438 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 -0.01131 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 -0.01131 0.00000 + 29 4PZ -0.02023 -0.00246 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.18324 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.18324 0.00000 + 32 5PZ 0.13202 -0.21056 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.19563 0.19989 0.19989 0.23756 0.42968 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00870 -0.10376 + 2 2S 0.00000 0.00000 0.00000 -1.24817 0.41140 + 3 3S 0.00000 0.00000 0.00000 6.48724 1.76340 + 4 4S 0.00000 0.00000 0.00000 -0.30932 -0.02238 + 5 5PX 0.00000 -0.71430 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.71430 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.67987 -1.24389 + 8 6PX 0.00000 0.38295 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.38295 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 -2.43917 -0.75420 + 11 7PX 0.00000 -0.10969 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.10969 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.12605 0.05085 + 14 8D 0 0.00000 0.00000 0.00000 -0.29618 -0.99268 + 15 8D+1 0.00000 -0.49598 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.49598 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 -0.56077 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 1.62158 1.85783 + 20 9D+1 0.00000 1.35306 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 1.35306 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 1.45944 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.13834 -0.10434 + 25 2S 0.00000 0.00000 0.00000 -0.99258 -1.60176 + 26 3S 0.00000 0.00000 0.00000 -5.30321 -1.42197 + 27 4PX 0.00000 -0.02894 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 -0.02894 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00895 -0.01341 + 30 5PX 0.00000 0.14526 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.14526 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.11877 0.70622 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.52949 0.52949 0.55656 0.55656 0.56038 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.06986 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03644 + 3 3S 0.00000 0.00000 0.00000 0.00000 -2.62041 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.34629 + 5 5PX -0.88339 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.88339 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.11490 + 8 6PX 0.01617 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.01617 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.32440 + 11 7PX 0.00094 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00094 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.01154 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 1.83362 + 15 8D+1 -0.49117 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.49117 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 2.05061 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 2.05061 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.45087 + 20 9D+1 1.16657 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 1.16657 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -1.54580 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -1.54580 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.24450 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.98236 + 26 3S 0.00000 0.00000 0.00000 0.00000 3.69928 + 27 4PX -0.05174 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 -0.05174 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04283 + 30 5PX 1.58921 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 1.58921 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.65917 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.56460 0.56460 0.97562 1.54932 2.02917 + 1 1 Li 1S 0.00000 0.00000 0.43096 -1.14995 0.17201 + 2 2S 0.00000 0.00000 2.92982 -6.18796 0.44419 + 3 3S 0.00000 0.00000 -2.33060 1.79152 0.48090 + 4 4S 0.00000 0.00000 0.27755 -0.35865 0.13161 + 5 5PX 0.00000 -0.65727 0.00000 0.00000 0.00000 + 6 5PY -0.65727 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -2.09447 4.52155 0.01861 + 8 6PX 0.00000 0.09225 0.00000 0.00000 0.00000 + 9 6PY 0.09225 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 1.17645 -0.65545 -0.33721 + 11 7PX 0.00000 -0.02080 0.00000 0.00000 0.00000 + 12 7PY -0.02080 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.18416 0.10615 0.00257 + 14 8D 0 0.00000 0.00000 2.08456 -0.99500 -0.31530 + 15 8D+1 0.00000 2.11305 0.00000 0.00000 0.00000 + 16 8D-1 2.11305 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -1.17106 -0.60128 0.13791 + 20 9D+1 0.00000 -1.11162 0.00000 0.00000 0.00000 + 21 9D-1 -1.11162 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -1.20982 -1.05515 0.13779 + 25 2S 0.00000 0.00000 -1.64034 7.41411 -0.10309 + 26 3S 0.00000 0.00000 1.11786 -0.33828 -0.97552 + 27 4PX 0.00000 -0.02770 0.00000 0.00000 0.00000 + 28 4PY -0.02770 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.03892 0.10467 1.19198 + 30 5PX 0.00000 0.98757 0.00000 0.00000 0.00000 + 31 5PY 0.98757 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 -1.08038 2.28381 -0.84296 + 31 32 + V V + Eigenvalues -- 2.03521 2.03521 + 1 1 Li 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4S 0.00000 0.00000 + 5 5PX 0.23789 0.00000 + 6 5PY 0.00000 0.23789 + 7 5PZ 0.00000 0.00000 + 8 6PX 0.06901 0.00000 + 9 6PY 0.00000 0.06901 + 10 6PZ 0.00000 0.00000 + 11 7PX -0.02161 0.00000 + 12 7PY 0.00000 -0.02161 + 13 7PZ 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 + 15 8D+1 0.26379 0.00000 + 16 8D-1 0.00000 0.26379 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 + 20 9D+1 -0.47098 0.00000 + 21 9D-1 0.00000 -0.47098 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 + 25 2S 0.00000 0.00000 + 26 3S 0.00000 0.00000 + 27 4PX 1.18502 0.00000 + 28 4PY 0.00000 1.18502 + 29 4PZ 0.00000 0.00000 + 30 5PX -0.81758 0.00000 + 31 5PY 0.00000 -0.81758 + 32 5PZ 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.00147 + 2 2S -0.04687 0.10378 + 3 3S -0.01564 0.01754 0.00303 + 4 4S 0.00175 -0.00311 -0.00053 0.00009 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.05909 -0.09796 -0.01668 0.00294 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00527 0.00898 0.00153 -0.00027 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00214 -0.00239 -0.00041 0.00007 0.00000 + 14 8D 0 -0.00984 0.01265 0.00217 -0.00038 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00798 0.01199 0.00205 -0.00036 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.04065 0.12814 0.02153 -0.00383 0.00000 + 25 2S 0.00992 0.06371 0.01047 -0.00189 0.00000 + 26 3S -0.00028 0.02370 0.00392 -0.00071 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00034 0.00432 0.00072 -0.00013 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00886 -0.00303 -0.00057 0.00009 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.09269 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.00850 0.00000 0.00000 0.00078 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00227 0.00000 0.00000 -0.00021 + 14 8D 0 0.00000 -0.01201 0.00000 0.00000 0.00110 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.01135 0.00000 0.00000 0.00104 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.12069 0.00000 0.00000 0.01107 + 25 2S 0.00000 -0.05955 0.00000 0.00000 0.00547 + 26 3S 0.00000 -0.02221 0.00000 0.00000 0.00204 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00406 0.00000 0.00000 0.00037 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00297 0.00000 0.00000 -0.00027 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00006 + 14 8D 0 0.00000 0.00000 -0.00030 0.00156 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00028 0.00147 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.00293 0.01555 0.00000 + 25 2S 0.00000 0.00000 -0.00143 0.00760 0.00000 + 26 3S 0.00000 0.00000 -0.00053 0.00285 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00010 0.00052 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00008 -0.00040 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00139 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.01475 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00726 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00271 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00049 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.15851 + 25 2S 0.00000 0.00000 0.00000 0.07934 0.04064 + 26 3S 0.00000 0.00000 0.00000 0.02944 0.01496 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00537 0.00272 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00361 -0.00156 + 26 27 28 29 30 + 26 3S 0.00552 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ 0.00100 0.00000 0.00000 0.00018 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ -0.00061 0.00000 0.00000 -0.00011 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00015 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.00147 + 2 2S -0.04687 0.10378 + 3 3S -0.01564 0.01754 0.00303 + 4 4S 0.00175 -0.00311 -0.00053 0.00009 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.05909 -0.09796 -0.01668 0.00294 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00527 0.00898 0.00153 -0.00027 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00214 -0.00239 -0.00041 0.00007 0.00000 + 14 8D 0 -0.00984 0.01265 0.00217 -0.00038 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00798 0.01199 0.00205 -0.00036 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.04065 0.12814 0.02153 -0.00383 0.00000 + 25 2S 0.00992 0.06371 0.01047 -0.00189 0.00000 + 26 3S -0.00028 0.02370 0.00392 -0.00071 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00034 0.00432 0.00072 -0.00013 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00886 -0.00303 -0.00057 0.00009 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.09269 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.00850 0.00000 0.00000 0.00078 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00227 0.00000 0.00000 -0.00021 + 14 8D 0 0.00000 -0.01201 0.00000 0.00000 0.00110 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.01135 0.00000 0.00000 0.00104 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.12069 0.00000 0.00000 0.01107 + 25 2S 0.00000 -0.05955 0.00000 0.00000 0.00547 + 26 3S 0.00000 -0.02221 0.00000 0.00000 0.00204 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00406 0.00000 0.00000 0.00037 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00297 0.00000 0.00000 -0.00027 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00006 + 14 8D 0 0.00000 0.00000 -0.00030 0.00156 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00028 0.00147 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.00293 0.01555 0.00000 + 25 2S 0.00000 0.00000 -0.00143 0.00760 0.00000 + 26 3S 0.00000 0.00000 -0.00053 0.00285 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00010 0.00052 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00008 -0.00040 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00139 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.01475 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00726 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00271 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00049 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.15851 + 25 2S 0.00000 0.00000 0.00000 0.07934 0.04064 + 26 3S 0.00000 0.00000 0.00000 0.02944 0.01496 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00537 0.00272 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00361 -0.00156 + 26 27 28 29 30 + 26 3S 0.00552 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ 0.00100 0.00000 0.00000 0.00018 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ -0.00061 0.00000 0.00000 -0.00011 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00015 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.00294 + 2 2S -0.01222 0.20755 + 3 3S -0.00494 0.03022 0.00605 + 4 4S 0.00024 -0.00309 -0.00083 0.00019 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00297 0.07716 0.00983 -0.00091 0.00000 + 25 2S 0.00300 0.07919 0.01166 -0.00123 0.00000 + 26 3S -0.00007 0.03426 0.00686 -0.00101 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00003 0.00086 0.00005 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00504 -0.00247 -0.00022 0.00001 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.18538 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.01065 0.00000 0.00000 0.00156 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00076 0.00000 0.00000 -0.00023 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.10499 0.00000 0.00000 -0.00424 + 25 2S 0.00000 0.07515 0.00000 0.00000 -0.00458 + 26 3S 0.00000 0.01367 0.00000 0.00000 -0.00187 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00085 0.00000 0.00000 0.00002 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 -0.00012 0.00000 0.00000 -0.00012 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00011 + 14 8D 0 0.00000 0.00000 0.00000 0.00312 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00260 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00024 0.01451 0.00000 + 25 2S 0.00000 0.00000 0.00031 0.00563 0.00000 + 26 3S 0.00000 0.00000 0.00025 0.00032 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00001 0.00022 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00278 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.01017 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00554 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00051 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.31703 + 25 2S 0.00000 0.00000 0.00000 0.10868 0.08128 + 26 3S 0.00000 0.00000 0.00000 0.01789 0.02117 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.01105 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00037 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00029 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99098 0.99549 0.99549 0.00000 + 2 2S 0.41148 0.20574 0.20574 0.00000 + 3 3S 0.05867 0.02934 0.02934 0.00000 + 4 4S -0.00663 -0.00332 -0.00332 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.37004 0.18502 0.18502 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02010 -0.01005 -0.01005 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00145 0.00073 0.00073 0.00000 + 14 8D 0 0.02639 0.01320 0.01320 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.02180 0.01090 0.01090 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.65237 0.32619 0.32619 0.00000 + 25 2S 0.38579 0.19290 0.19290 0.00000 + 26 3S 0.10301 0.05151 0.05151 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00191 0.00096 0.00096 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00283 0.00141 0.00141 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.413419 0.440664 + 2 H 0.440664 0.705252 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.145916 0.000000 + 2 H -0.145916 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + Electronic spatial extent (au): = 20.5031 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 6.0699 Tot= 6.0699 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.4593 YY= -5.4593 ZZ= -7.2684 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6030 YY= 0.6030 ZZ= -1.2061 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 14.6991 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.4462 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.4462 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.6082 YYYY= -12.6082 ZZZZ= -37.0764 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2027 XXZZ= -8.2037 YYZZ= -8.2037 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.832780444388D-01 E-N=-2.036866308153D+01 KE= 7.944526901479D+00 + Symmetry A1 KE= 7.944526901479D+00 + Symmetry A2 KE=-2.488944890862D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -2.455227 3.594241 + 2 O -0.300213 0.378022 + 3 V -0.007886 0.055156 + 4 V 0.012051 0.014682 + 5 V 0.012051 0.014682 + 6 V 0.018779 0.038934 + 7 V 0.031298 0.066870 + 8 V 0.050820 0.081056 + 9 V 0.050820 0.081056 + 10 V 0.080763 0.136907 + 11 V 0.143421 0.155250 + 12 V 0.179078 0.295837 + 13 V 0.186030 0.300741 + 14 V 0.186030 0.300741 + 15 V 0.195634 0.213924 + 16 V 0.195634 0.213924 + 17 V 0.199886 0.248638 + 18 V 0.199886 0.248638 + 19 V 0.237564 0.333445 + 20 V 0.429681 0.619286 + 21 V 0.529491 0.549167 + 22 V 0.529491 0.549167 + 23 V 0.556558 0.639707 + 24 V 0.556558 0.639707 + 25 V 0.560384 0.661418 + 26 V 0.564603 0.631383 + 27 V 0.564603 0.631383 + 28 V 0.975623 1.573964 + 29 V 1.549323 3.246192 + 30 V 2.029169 2.272425 + 31 V 2.035212 2.211160 + 32 V 2.035212 2.211160 + Total kinetic energy from orbitals= 7.944526901479D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:06:08 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H1Li1\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF= + -7.98423\MP2=-8.0116337\MP3=-8.0183927\PUHF=-7.98423\PMP2-0=-8.0116337 + \MP4SDQ=-8.0203172\CCSD=-8.0211113\CCSD(T)=-8.0211323\RMSD=8.008e-09\P + G=C*V [C*(H1Li1)]\\@ + + + ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS + NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) + Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:06:08 2019. diff --git a/G09/Small_core/Molecules/avdz/LiH.xyz b/G09/Small_core/Molecules/avdz/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Small_core/Molecules/avdz/N2.inp b/G09/Small_core/Molecules/avdz/N2.inp new file mode 100644 index 0000000..66cef52 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/N2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Small_core/Molecules/avdz/N2.out b/G09/Small_core/Molecules/avdz/N2.out new file mode 100644 index 0000000..4d0a288 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/N2.out @@ -0,0 +1,2033 @@ + Entering Gaussian System, Link 0=g09 + Input=N2.inp + Output=N2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7422.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7423. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:06:08 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 NN + Variables: + NN 1.09879 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 14 + AtmWgt= 14.0030740 14.0030740 + NucSpn= 2 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 + NMagM= 0.4037610 0.4037610 + AtZNuc= 7.0000000 7.0000000 + Leave Link 101 at Fri Apr 5 16:06:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.098792 + --------------------------------------------------------------------- + Stoichiometry N2 + Framework group D*H[C*(N.N)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.549396 + 2 7 0 0.000000 0.000000 -0.549396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 + Leave Link 202 at Fri Apr 5 16:06:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.038207789530 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.038207789530 + 0.2300000000D+00 0.1000000000D+01 + Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.038207789530 + 0.6124000000D-01 0.1000000000D+01 + Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.038207789530 + 0.5611000000D-01 0.1000000000D+01 + Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.038207789530 + 0.2300000000D+00 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 5 symmetry adapted cartesian basis functions of B2G symmetry. + There are 5 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 13 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.5983588710 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:06:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 2.44D-04 NBF= 11 2 5 5 2 11 5 5 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 + Leave Link 302 at Fri Apr 5 16:06:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:06:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -108.919984791005 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) + (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) + (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 16:06:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1457235. + IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641 + LenX= 33366641 LenY= 33363700 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -108.941634700182 + DIIS: error= 3.81D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -108.941634700182 IErMin= 1 ErrMin= 3.81D-02 + ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-02 BMatP= 4.41D-02 + IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.716 Goal= None Shift= 0.000 + GapD= 0.716 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.04D-03 MaxDP=9.72D-02 OVMax= 3.89D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -108.959649317799 Delta-E= -0.018014617617 Rises=F Damp=F + DIIS: error= 3.92D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -108.959649317799 IErMin= 2 ErrMin= 3.92D-03 + ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-04 BMatP= 4.41D-02 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02 + Coeff-Com: -0.535D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.514D-01 0.105D+01 + Gap= 0.729 Goal= None Shift= 0.000 + RMSDP=1.35D-03 MaxDP=1.70D-02 DE=-1.80D-02 OVMax= 1.18D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -108.960436515513 Delta-E= -0.000787197714 Rises=F Damp=F + DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -108.960436515513 IErMin= 3 ErrMin= 1.31D-03 + ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-05 BMatP= 7.71D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 + Coeff-Com: -0.156D-01 0.934D-01 0.922D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.154D-01 0.922D-01 0.923D+00 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=3.39D-04 MaxDP=6.04D-03 DE=-7.87D-04 OVMax= 2.46D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -108.960497099066 Delta-E= -0.000060583553 Rises=F Damp=F + DIIS: error= 2.94D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -108.960497099066 IErMin= 4 ErrMin= 2.94D-04 + ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 4.41D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 + Coeff-Com: 0.486D-02-0.720D-01-0.183D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.485D-02-0.718D-01-0.183D+00 0.125D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=1.38D-04 MaxDP=1.50D-03 DE=-6.06D-05 OVMax= 1.42D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -108.960503097389 Delta-E= -0.000005998324 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -108.960503097389 IErMin= 5 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 3.05D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01 + Coeff: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=6.17D-06 MaxDP=8.61D-05 DE=-6.00D-06 OVMax= 1.17D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -108.960503141826 Delta-E= -0.000000044437 Rises=F Damp=F + DIIS: error= 6.49D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -108.960503141826 IErMin= 6 ErrMin= 6.49D-06 + ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01 + Coeff: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=8.07D-07 MaxDP=7.93D-06 DE=-4.44D-08 OVMax= 2.09D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -108.960503143077 Delta-E= -0.000000001251 Rises=F Damp=F + DIIS: error= 5.90D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -108.960503143077 IErMin= 7 ErrMin= 5.90D-07 + ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 5.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00 + Coeff: 0.125D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=1.89D-06 DE=-1.25D-09 OVMax= 1.52D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -108.960503143086 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 8.47D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -108.960503143086 IErMin= 8 ErrMin= 8.47D-08 + ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-14 BMatP= 4.20D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01 + Coeff-Com: -0.287D+00 0.125D+01 + Coeff: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01 + Coeff: -0.287D+00 0.125D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=1.67D-07 DE=-8.38D-12 OVMax= 2.25D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -108.960503143086 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.06D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -108.960503143086 IErMin= 9 ErrMin= 3.06D-09 + ErrMax= 3.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-16 BMatP= 7.02D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02 + Coeff-Com: 0.437D-01-0.236D+00 0.120D+01 + Coeff: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02 + Coeff: 0.437D-01-0.236D+00 0.120D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=2.89D-09 MaxDP=5.68D-08 DE=-5.68D-14 OVMax= 1.72D-08 + + SCF Done: E(ROHF) = -108.960503143 A.U. after 9 cycles + NFock= 9 Conv=0.29D-08 -V/T= 2.0028 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.086509561964D+02 PE=-3.027317426932D+02 EE= 6.152192448272D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:06:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 7 NBE= 7 NFC= 0 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.30903917D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.30903917D+02 + + Singles contribution to E2= -0.2183500935D-17 + Leave Link 801 at Fri Apr 5 16:06:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33342831 + LASXX= 39766 LTotXX= 39766 LenRXX= 84295 + LTotAB= 44529 MaxLAS= 234416 LenRXY= 0 + NonZer= 124061 LenScr= 720896 LnRSAI= 234416 + LnScr1= 720896 LExtra= 0 Total= 1760503 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33342831 + LASXX= 39766 LTotXX= 39766 LenRXX= 71290 + LTotAB= 31524 MaxLAS= 234416 LenRXY= 0 + NonZer= 111056 LenScr= 720896 LnRSAI= 234416 + LnScr1= 720896 LExtra= 0 Total= 1747498 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1523839249D-01 E2= -0.4306282948D-01 + alpha-beta T2 = 0.8309244309D-01 E2= -0.2361276081D+00 + beta-beta T2 = 0.1523839249D-01 E2= -0.4306282948D-01 + ANorm= 0.1055257896D+01 + E2 = -0.3222532671D+00 EUMP2 = -0.10928275641020D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10896050314D+03 E(PMP2)= -0.10928275641D+03 + Leave Link 804 at Fri Apr 5 16:06:11 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.17557810D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.1352254D-02 conv= 1.00D-05. + RLE energy= -0.3154751338 + E3= 0.51679838D-02 EROMP3= -0.10927758843D+03 + E4(SDQ)= -0.84643337D-02 ROMP4(SDQ)= -0.10928605276D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31532950 E(Corr)= -109.27583265 + NORM(A)= 0.10525002D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.9839263D-01 conv= 1.00D-05. + RLE energy= -0.3144442807 + DE(Corr)= -0.31001120 E(CORR)= -109.27051435 Delta= 5.32D-03 + NORM(A)= 0.10519245D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.2755824D-01 conv= 1.00D-05. + RLE energy= -0.3210792268 + DE(Corr)= -0.31235863 E(CORR)= -109.27286177 Delta=-2.35D-03 + NORM(A)= 0.10558328D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0829053D-01 conv= 1.00D-05. + RLE energy= -0.3246114382 + DE(Corr)= -0.32014435 E(CORR)= -109.28064750 Delta=-7.79D-03 + NORM(A)= 0.10600820D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7024756D-02 conv= 1.00D-05. + RLE energy= -0.3243122070 + DE(Corr)= -0.32506262 E(CORR)= -109.28556577 Delta=-4.92D-03 + NORM(A)= 0.10596912D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5507559D-03 conv= 1.00D-05. + RLE energy= -0.3242698891 + DE(Corr)= -0.32419208 E(CORR)= -109.28469522 Delta= 8.71D-04 + NORM(A)= 0.10597457D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.5617505D-04 conv= 1.00D-05. + RLE energy= -0.3242834958 + DE(Corr)= -0.32428731 E(CORR)= -109.28479045 Delta=-9.52D-05 + NORM(A)= 0.10597519D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7578322D-04 conv= 1.00D-05. + RLE energy= -0.3242864237 + DE(Corr)= -0.32428598 E(CORR)= -109.28478913 Delta= 1.33D-06 + NORM(A)= 0.10597530D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9633505D-05 conv= 1.00D-05. + RLE energy= -0.3242858848 + DE(Corr)= -0.32428584 E(CORR)= -109.28478899 Delta= 1.40D-07 + NORM(A)= 0.10597527D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3856693D-05 conv= 1.00D-05. + RLE energy= -0.3242860655 + DE(Corr)= -0.32428599 E(CORR)= -109.28478913 Delta=-1.47D-07 + NORM(A)= 0.10597528D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1250909D-06 conv= 1.00D-05. + RLE energy= -0.3242860160 + DE(Corr)= -0.32428601 E(CORR)= -109.28478915 Delta=-1.67D-08 + NORM(A)= 0.10597528D+01 + CI/CC converged in 11 iterations to DelEn=-1.67D-08 Conv= 1.00D-07 ErrA1= 4.13D-06 Conv= 1.00D-05 + Largest amplitude= 5.66D-02 + Time for triples= 43.55 seconds. + T4(CCSD)= -0.14181925D-01 + T5(CCSD)= 0.64623575D-03 + CCSD(T)= -0.10929832484D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:08:56 2019, MaxMem= 33554432 cpu: 49.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) + (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) + (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427 + Alpha occ. eigenvalues -- -0.61497 -0.61497 + Alpha virt. eigenvalues -- 0.10383 0.12419 0.12419 0.14018 0.15042 + Alpha virt. eigenvalues -- 0.15042 0.19616 0.25279 0.25279 0.32526 + Alpha virt. eigenvalues -- 0.58605 0.58605 0.69063 0.71330 0.80066 + Alpha virt. eigenvalues -- 0.80066 0.86614 0.86614 0.94723 0.98159 + Alpha virt. eigenvalues -- 0.98159 1.08429 1.08429 1.13563 1.33125 + Alpha virt. eigenvalues -- 1.38396 1.38396 1.90121 2.22372 2.22372 + Alpha virt. eigenvalues -- 2.24453 2.24453 2.65189 2.65189 2.95635 + Alpha virt. eigenvalues -- 2.99690 3.13272 3.13272 3.33595 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427 + 1 1 N 1S 0.70506 0.70561 -0.15796 -0.14356 -0.05180 + 2 2S 0.01186 0.01323 0.32911 0.32021 0.10877 + 3 3S -0.00166 -0.02868 0.20107 0.60748 0.28083 + 4 4S 0.00000 -0.00978 -0.00475 0.15683 0.04762 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00172 -0.00210 -0.21717 0.21506 0.45271 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00230 0.01413 -0.03882 -0.00308 0.20340 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00032 0.00208 0.00736 -0.02209 0.00107 + 14 8D 0 0.00047 0.00123 0.02865 -0.01132 -0.02435 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00189 -0.00328 0.00257 0.02394 -0.00336 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.70506 -0.70561 -0.15796 0.14356 -0.05180 + 25 2S 0.01186 -0.01323 0.32911 -0.32021 0.10877 + 26 3S -0.00166 0.02868 0.20107 -0.60748 0.28083 + 27 4S 0.00000 0.00978 -0.00475 -0.15683 0.04762 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00172 -0.00210 0.21717 0.21506 -0.45271 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00230 0.01413 0.03882 -0.00308 -0.20340 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00032 0.00208 -0.00736 -0.02209 -0.00107 + 37 8D 0 0.00047 -0.00123 0.02865 0.01132 -0.02435 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00189 0.00328 0.00257 -0.02394 -0.00336 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- -0.61497 -0.61497 0.10383 0.12419 0.12419 + 1 1 N 1S 0.00000 0.00000 -0.02733 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.02167 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.43695 0.00000 0.00000 + 4 4S 0.00000 0.00000 13.93227 0.00000 0.00000 + 5 5PX 0.00000 0.42753 0.00000 0.00000 0.30609 + 6 5PY 0.42753 0.00000 0.00000 0.30609 0.00000 + 7 5PZ 0.00000 0.00000 0.02323 0.00000 0.00000 + 8 6PX 0.00000 0.24292 0.00000 0.00000 0.36913 + 9 6PY 0.24292 0.00000 0.00000 0.36913 0.00000 + 10 6PZ 0.00000 0.00000 -0.91100 0.00000 0.00000 + 11 7PX 0.00000 0.01278 0.00000 0.00000 1.37243 + 12 7PY 0.01278 0.00000 0.00000 1.37243 0.00000 + 13 7PZ 0.00000 0.00000 -4.07406 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.00685 0.00000 0.00000 + 15 8D+1 0.00000 -0.04378 0.00000 0.00000 0.02162 + 16 8D-1 -0.04378 0.00000 0.00000 0.02162 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.23315 0.00000 0.00000 + 20 9D+1 0.00000 -0.01660 0.00000 0.00000 -0.04179 + 21 9D-1 -0.01660 0.00000 0.00000 -0.04179 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.02733 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.02167 0.00000 0.00000 + 26 3S 0.00000 0.00000 -1.43695 0.00000 0.00000 + 27 4S 0.00000 0.00000 -13.93227 0.00000 0.00000 + 28 5PX 0.00000 0.42753 0.00000 0.00000 -0.30609 + 29 5PY 0.42753 0.00000 0.00000 -0.30609 0.00000 + 30 5PZ 0.00000 0.00000 0.02323 0.00000 0.00000 + 31 6PX 0.00000 0.24292 0.00000 0.00000 -0.36913 + 32 6PY 0.24292 0.00000 0.00000 -0.36913 0.00000 + 33 6PZ 0.00000 0.00000 -0.91100 0.00000 0.00000 + 34 7PX 0.00000 0.01278 0.00000 0.00000 -1.37243 + 35 7PY 0.01278 0.00000 0.00000 -1.37243 0.00000 + 36 7PZ 0.00000 0.00000 -4.07406 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00685 0.00000 0.00000 + 38 8D+1 0.00000 0.04378 0.00000 0.00000 0.02162 + 39 8D-1 0.04378 0.00000 0.00000 0.02162 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.23315 0.00000 0.00000 + 43 9D+1 0.00000 0.01660 0.00000 0.00000 -0.04179 + 44 9D-1 0.01660 0.00000 0.00000 -0.04179 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 0.14018 0.15042 0.15042 0.19616 0.25279 + 1 1 N 1S 0.03639 0.00000 0.00000 -0.02764 0.00000 + 2 2S -0.04913 0.00000 0.00000 0.05927 0.00000 + 3 3S -0.48326 0.00000 0.00000 0.69373 0.00000 + 4 4S 0.83716 0.00000 0.00000 -0.30317 0.00000 + 5 5PX 0.00000 -0.10053 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.10053 0.00000 -0.34097 + 7 5PZ -0.08963 0.00000 0.00000 -0.00567 0.00000 + 8 6PX 0.00000 -0.22772 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.22772 0.00000 -0.43723 + 10 6PZ -0.21909 0.00000 0.00000 0.14794 0.00000 + 11 7PX 0.00000 0.60682 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.60682 0.00000 1.90229 + 13 7PZ 0.85291 0.00000 0.00000 1.56137 0.00000 + 14 8D 0 0.00382 0.00000 0.00000 0.02752 0.00000 + 15 8D+1 0.00000 0.01674 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.01674 0.00000 0.00442 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01728 0.00000 0.00000 -0.18904 0.00000 + 20 9D+1 0.00000 -0.01265 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.01265 0.00000 -0.15741 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.03639 0.00000 0.00000 -0.02764 0.00000 + 25 2S -0.04913 0.00000 0.00000 0.05927 0.00000 + 26 3S -0.48326 0.00000 0.00000 0.69373 0.00000 + 27 4S 0.83716 0.00000 0.00000 -0.30317 0.00000 + 28 5PX 0.00000 -0.10053 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 -0.10053 0.00000 0.34097 + 30 5PZ 0.08963 0.00000 0.00000 0.00567 0.00000 + 31 6PX 0.00000 -0.22772 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 -0.22772 0.00000 0.43723 + 33 6PZ 0.21909 0.00000 0.00000 -0.14794 0.00000 + 34 7PX 0.00000 0.60682 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.60682 0.00000 -1.90229 + 36 7PZ -0.85291 0.00000 0.00000 -1.56137 0.00000 + 37 8D 0 0.00382 0.00000 0.00000 0.02752 0.00000 + 38 8D+1 0.00000 -0.01674 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 -0.01674 0.00000 0.00442 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01728 0.00000 0.00000 -0.18904 0.00000 + 43 9D+1 0.00000 0.01265 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.01265 0.00000 -0.15741 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGG)--V + Eigenvalues -- 0.25279 0.32526 0.58605 0.58605 0.69063 + 1 1 N 1S 0.00000 0.02042 0.00000 0.00000 0.03991 + 2 2S 0.00000 -0.22536 0.00000 0.00000 -0.09093 + 3 3S 0.00000 4.24497 0.00000 0.00000 1.04382 + 4 4S 0.00000 27.46503 0.00000 0.00000 -0.36611 + 5 5PX -0.34097 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.05959 0.00000 0.00000 0.12304 + 8 6PX -0.43723 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -3.33485 0.00000 0.00000 0.14732 + 11 7PX 1.90229 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -6.48323 0.00000 0.00000 1.06378 + 14 8D 0 0.00000 0.03250 0.00000 0.00000 -0.01089 + 15 8D+1 0.00442 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00413 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.00413 0.00000 + 19 9D 0 0.00000 0.71031 0.00000 0.00000 -1.01326 + 20 9D+1 -0.15741 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.55937 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.55937 0.00000 + 24 2 N 1S 0.00000 -0.02042 0.00000 0.00000 0.03991 + 25 2S 0.00000 0.22536 0.00000 0.00000 -0.09093 + 26 3S 0.00000 -4.24497 0.00000 0.00000 1.04382 + 27 4S 0.00000 -27.46503 0.00000 0.00000 -0.36611 + 28 5PX 0.34097 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 -0.05959 0.00000 0.00000 -0.12304 + 31 6PX 0.43723 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 -3.33485 0.00000 0.00000 -0.14732 + 34 7PX -1.90229 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -6.48323 0.00000 0.00000 -1.06378 + 37 8D 0 0.00000 -0.03250 0.00000 0.00000 -0.01089 + 38 8D+1 0.00442 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 -0.00413 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 -0.00413 0.00000 + 42 9D 0 0.00000 -0.71031 0.00000 0.00000 -1.01326 + 43 9D+1 -0.15741 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.55937 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.55937 0.00000 + 21 22 23 24 25 + (SGU)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 0.71330 0.80066 0.80066 0.86614 0.86614 + 1 1 N 1S -0.07241 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.14084 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.22557 0.00000 0.00000 0.00000 0.00000 + 4 4S 2.18495 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.14024 0.00000 0.00000 + 6 5PY 0.00000 -0.14024 0.00000 0.00000 0.00000 + 7 5PZ -0.22869 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.61278 0.00000 0.00000 + 9 6PY 0.00000 0.61278 0.00000 0.00000 0.00000 + 10 6PZ -1.27989 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.21996 0.00000 0.00000 + 12 7PY 0.00000 -0.21996 0.00000 0.00000 0.00000 + 13 7PZ -0.31304 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.01672 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00624 0.00000 0.00000 + 16 8D-1 0.00000 0.00624 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.04007 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.04007 + 19 9D 0 -0.48698 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.77407 0.00000 0.00000 + 21 9D-1 0.00000 0.77407 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 1.15831 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.15831 + 24 2 N 1S 0.07241 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.14084 0.00000 0.00000 0.00000 0.00000 + 26 3S -1.22557 0.00000 0.00000 0.00000 0.00000 + 27 4S -2.18495 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 -0.14024 0.00000 0.00000 + 29 5PY 0.00000 -0.14024 0.00000 0.00000 0.00000 + 30 5PZ -0.22869 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.61278 0.00000 0.00000 + 32 6PY 0.00000 0.61278 0.00000 0.00000 0.00000 + 33 6PZ -1.27989 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 -0.21996 0.00000 0.00000 + 35 7PY 0.00000 -0.21996 0.00000 0.00000 0.00000 + 36 7PZ -0.31304 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.01672 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 -0.00624 0.00000 0.00000 + 39 8D-1 0.00000 -0.00624 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.04007 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.04007 + 42 9D 0 0.48698 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.77407 0.00000 0.00000 + 44 9D-1 0.00000 -0.77407 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -1.15831 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 -1.15831 + 26 27 28 29 30 + (SGU)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.94723 0.98159 0.98159 1.08429 1.08429 + 1 1 N 1S -0.14207 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.11779 0.00000 0.00000 0.00000 0.00000 + 3 3S 17.31510 0.00000 0.00000 0.00000 0.00000 + 4 4S 21.36465 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.42921 0.00000 0.68208 + 6 5PY 0.00000 0.42921 0.00000 0.68208 0.00000 + 7 5PZ 0.12200 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 2.41305 0.00000 -0.60881 + 9 6PY 0.00000 2.41305 0.00000 -0.60881 0.00000 + 10 6PZ -10.85901 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.95234 0.00000 0.22600 + 12 7PY 0.00000 0.95234 0.00000 0.22600 0.00000 + 13 7PZ -4.64366 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.05385 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.08300 0.00000 -0.07753 + 16 8D-1 0.00000 0.08300 0.00000 -0.07753 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 2.65096 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 -2.17409 0.00000 0.32948 + 21 9D-1 0.00000 -2.17409 0.00000 0.32948 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.14207 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.11779 0.00000 0.00000 0.00000 0.00000 + 26 3S -17.31510 0.00000 0.00000 0.00000 0.00000 + 27 4S -21.36465 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 -0.42921 0.00000 0.68208 + 29 5PY 0.00000 -0.42921 0.00000 0.68208 0.00000 + 30 5PZ 0.12200 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 -2.41305 0.00000 -0.60881 + 32 6PY 0.00000 -2.41305 0.00000 -0.60881 0.00000 + 33 6PZ -10.85901 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 -0.95234 0.00000 0.22600 + 35 7PY 0.00000 -0.95234 0.00000 0.22600 0.00000 + 36 7PZ -4.64366 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.05385 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.08300 0.00000 0.07753 + 39 8D-1 0.00000 0.08300 0.00000 0.07753 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -2.65096 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -2.17409 0.00000 -0.32948 + 44 9D-1 0.00000 -2.17409 0.00000 -0.32948 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (SGG)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V + Eigenvalues -- 1.13563 1.33125 1.38396 1.38396 1.90121 + 1 1 N 1S 0.05975 -0.06055 0.00000 0.00000 -0.08271 + 2 2S -0.47814 0.23959 0.00000 0.00000 -1.43358 + 3 3S 1.47703 1.48022 0.00000 0.00000 0.01155 + 4 4S -0.61891 -0.02456 0.00000 0.00000 0.21882 + 5 5PX 0.00000 0.00000 0.00000 -0.62248 0.00000 + 6 5PY 0.00000 0.00000 -0.62248 0.00000 0.00000 + 7 5PZ -0.56313 -0.74567 0.00000 0.00000 0.24460 + 8 6PX 0.00000 0.00000 0.00000 4.83201 0.00000 + 9 6PY 0.00000 0.00000 4.83201 0.00000 0.00000 + 10 6PZ 1.31157 -0.31172 0.00000 0.00000 -1.46293 + 11 7PX 0.00000 0.00000 0.00000 -0.17822 0.00000 + 12 7PY 0.00000 0.00000 -0.17822 0.00000 0.00000 + 13 7PZ 0.02661 -0.09389 0.00000 0.00000 -0.46501 + 14 8D 0 0.02733 -0.30018 0.00000 0.00000 -0.26789 + 15 8D+1 0.00000 0.00000 0.00000 -0.04158 0.00000 + 16 8D-1 0.00000 0.00000 -0.04158 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.60449 0.68166 0.00000 0.00000 1.47928 + 20 9D+1 0.00000 0.00000 0.00000 -2.46606 0.00000 + 21 9D-1 0.00000 0.00000 -2.46606 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.05975 0.06055 0.00000 0.00000 -0.08271 + 25 2S -0.47814 -0.23959 0.00000 0.00000 -1.43358 + 26 3S 1.47703 -1.48022 0.00000 0.00000 0.01155 + 27 4S -0.61891 0.02456 0.00000 0.00000 0.21882 + 28 5PX 0.00000 0.00000 0.00000 0.62248 0.00000 + 29 5PY 0.00000 0.00000 0.62248 0.00000 0.00000 + 30 5PZ 0.56313 -0.74567 0.00000 0.00000 -0.24460 + 31 6PX 0.00000 0.00000 0.00000 -4.83201 0.00000 + 32 6PY 0.00000 0.00000 -4.83201 0.00000 0.00000 + 33 6PZ -1.31157 -0.31172 0.00000 0.00000 1.46293 + 34 7PX 0.00000 0.00000 0.00000 0.17822 0.00000 + 35 7PY 0.00000 0.00000 0.17822 0.00000 0.00000 + 36 7PZ -0.02661 -0.09389 0.00000 0.00000 0.46501 + 37 8D 0 0.02733 0.30018 0.00000 0.00000 -0.26789 + 38 8D+1 0.00000 0.00000 0.00000 -0.04158 0.00000 + 39 8D-1 0.00000 0.00000 -0.04158 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.60449 -0.68166 0.00000 0.00000 1.47928 + 43 9D+1 0.00000 0.00000 0.00000 -2.46606 0.00000 + 44 9D-1 0.00000 0.00000 -2.46606 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- + Eigenvalues -- 2.22372 2.22372 2.24453 2.24453 2.65189 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.21297 0.00000 0.00000 0.00000 + 6 5PY 0.21297 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.22410 0.00000 0.00000 0.00000 + 9 6PY -0.22410 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.05815 0.00000 0.00000 0.00000 + 12 7PY 0.05815 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.71053 0.00000 0.00000 0.00000 + 16 8D-1 0.71053 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.78200 0.88998 + 18 8D-2 0.00000 0.00000 0.78200 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 -0.49434 0.00000 0.00000 0.00000 + 21 9D-1 -0.49434 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 -0.36397 -0.58282 + 23 9D-2 0.00000 0.00000 -0.36397 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.21297 0.00000 0.00000 0.00000 + 29 5PY 0.21297 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 -0.22410 0.00000 0.00000 0.00000 + 32 6PY -0.22410 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.05815 0.00000 0.00000 0.00000 + 35 7PY 0.05815 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 -0.71053 0.00000 0.00000 0.00000 + 39 8D-1 -0.71053 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.78200 -0.88998 + 41 8D-2 0.00000 0.00000 0.78200 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.49434 0.00000 0.00000 0.00000 + 44 9D-1 0.49434 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.36397 0.58282 + 46 9D-2 0.00000 0.00000 -0.36397 0.00000 0.00000 + 41 42 43 44 45 + (DLTU)-- (SGG)--V (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- 2.65189 2.95635 2.99690 3.13272 3.13272 + 1 1 N 1S 0.00000 0.08106 -0.21272 0.00000 0.00000 + 2 2S 0.00000 1.01713 -2.46794 0.00000 0.00000 + 3 3S 0.00000 -0.43504 30.90392 0.00000 0.00000 + 4 4S 0.00000 -0.01948 15.25296 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.29773 + 6 5PY 0.00000 0.00000 0.00000 -0.29773 0.00000 + 7 5PZ 0.00000 -0.43408 -0.48014 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.84661 + 9 6PY 0.00000 0.00000 0.00000 0.84661 0.00000 + 10 6PZ 0.00000 0.85183 -16.41175 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.35392 + 12 7PY 0.00000 0.00000 0.00000 0.35392 0.00000 + 13 7PZ 0.00000 -0.18449 -3.20264 0.00000 0.00000 + 14 8D 0 0.00000 -0.80972 0.31693 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.15307 + 16 8D-1 0.00000 0.00000 0.00000 1.15307 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.88998 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.23390 3.58532 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.87363 + 21 9D-1 0.00000 0.00000 0.00000 -0.87363 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 -0.58282 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.08106 0.21272 0.00000 0.00000 + 25 2S 0.00000 1.01713 2.46794 0.00000 0.00000 + 26 3S 0.00000 -0.43504 -30.90392 0.00000 0.00000 + 27 4S 0.00000 -0.01948 -15.25296 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.29773 + 29 5PY 0.00000 0.00000 0.00000 0.29773 0.00000 + 30 5PZ 0.00000 0.43408 -0.48014 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.84661 + 32 6PY 0.00000 0.00000 0.00000 -0.84661 0.00000 + 33 6PZ 0.00000 -0.85183 -16.41175 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.35392 + 35 7PY 0.00000 0.00000 0.00000 -0.35392 0.00000 + 36 7PZ 0.00000 0.18449 -3.20264 0.00000 0.00000 + 37 8D 0 0.00000 -0.80972 -0.31693 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 1.15307 + 39 8D-1 0.00000 0.00000 0.00000 1.15307 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 -0.88998 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.23390 -3.58532 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.87363 + 44 9D-1 0.00000 0.00000 0.00000 -0.87363 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.58282 0.00000 0.00000 0.00000 0.00000 + 46 + (SGU)--V + Eigenvalues -- 3.33595 + 1 1 N 1S 0.00032 + 2 2S -0.92562 + 3 3S 1.64362 + 4 4S 1.69137 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.97877 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -0.77380 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -0.43195 + 14 8D 0 -1.19727 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 0.61464 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 N 1S -0.00032 + 25 2S 0.92562 + 26 3S -1.64362 + 27 4S -1.69137 + 28 5PX 0.00000 + 29 5PY 0.00000 + 30 5PZ 0.97877 + 31 6PX 0.00000 + 32 6PY 0.00000 + 33 6PZ -0.77380 + 34 7PX 0.00000 + 35 7PY 0.00000 + 36 7PZ -0.43195 + 37 8D 0 1.19727 + 38 8D+1 0.00000 + 39 8D-1 0.00000 + 40 8D+2 0.00000 + 41 8D-2 0.00000 + 42 9D 0 -0.61464 + 43 9D+1 0.00000 + 44 9D-1 0.00000 + 45 9D+2 0.00000 + 46 9D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04324 + 2 2S -0.08590 0.22300 + 3 3S -0.15493 0.29085 0.48916 + 4 4S -0.03114 0.05371 0.10797 0.02698 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18278 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02271 0.04658 0.21418 0.05633 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10385 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00763 0.00858 0.04704 0.00925 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00546 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00365 -0.00450 -0.01170 -0.00347 0.00000 + 14 8D 0 -0.00044 0.00318 -0.00799 -0.00308 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01872 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00732 0.00808 0.01422 0.00362 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00710 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00625 -0.01262 0.05998 0.02770 0.00000 + 25 2S -0.01262 0.01758 -0.09744 -0.04647 0.00000 + 26 3S 0.05998 -0.09744 -0.25056 -0.08313 0.00000 + 27 4S 0.02770 -0.04647 -0.08313 -0.02240 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.18278 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.04200 0.09109 0.04723 0.01116 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.10385 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01319 -0.01017 -0.05159 -0.01049 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00546 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00563 -0.00959 -0.01526 -0.00350 0.00000 + 37 8D 0 -0.00543 0.01039 0.00583 0.00049 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01872 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00418 -0.00716 -0.01506 -0.00396 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00710 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.18278 + 7 5PZ 0.00000 0.29837 + 8 6PX 0.00000 0.00000 0.05901 + 9 6PY 0.10385 0.00000 0.00000 0.05901 + 10 6PZ 0.00000 0.09982 0.00000 0.00000 0.04309 + 11 7PX 0.00000 0.00000 0.00310 0.00000 0.00000 + 12 7PY 0.00546 0.00000 0.00000 0.00310 0.00000 + 13 7PZ 0.00000 -0.00587 0.00000 0.00000 0.00003 + 14 8D 0 0.00000 -0.01968 0.00000 0.00000 -0.00601 + 15 8D+1 0.00000 0.00000 -0.01063 0.00000 0.00000 + 16 8D-1 -0.01872 0.00000 0.00000 -0.01063 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00308 0.00000 0.00000 -0.00091 + 20 9D+1 0.00000 0.00000 -0.00403 0.00000 0.00000 + 21 9D-1 -0.00710 0.00000 0.00000 -0.00403 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.04200 0.00000 0.00000 -0.01319 + 25 2S 0.00000 -0.09109 0.00000 0.00000 0.01017 + 26 3S 0.00000 -0.04723 0.00000 0.00000 0.05159 + 27 4S 0.00000 -0.01116 0.00000 0.00000 0.01049 + 28 5PX 0.00000 0.00000 0.10385 0.00000 0.00000 + 29 5PY 0.18278 0.00000 0.00000 0.10385 0.00000 + 30 5PZ 0.00000 -0.20586 0.00000 0.00000 -0.10120 + 31 6PX 0.00000 0.00000 0.05901 0.00000 0.00000 + 32 6PY 0.10385 0.00000 0.00000 0.05901 0.00000 + 33 6PZ 0.00000 -0.10120 0.00000 0.00000 -0.04268 + 34 7PX 0.00000 0.00000 0.00310 0.00000 0.00000 + 35 7PY 0.00546 0.00000 0.00000 0.00310 0.00000 + 36 7PZ 0.00000 -0.00364 0.00000 0.00000 0.00016 + 37 8D 0 0.00000 -0.01481 0.00000 0.00000 -0.00612 + 38 8D+1 0.00000 0.00000 0.01063 0.00000 0.00000 + 39 8D-1 0.01872 0.00000 0.00000 0.01063 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00723 0.00000 0.00000 -0.00067 + 43 9D+1 0.00000 0.00000 0.00403 0.00000 0.00000 + 44 9D-1 0.00710 0.00000 0.00000 0.00403 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00016 + 12 7PY 0.00000 0.00016 + 13 7PZ 0.00000 0.00000 0.00055 + 14 8D 0 0.00000 0.00000 0.00044 0.00154 + 15 8D+1 -0.00056 0.00000 0.00000 0.00000 0.00192 + 16 8D-1 0.00000 -0.00056 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00052 -0.00012 0.00000 + 20 9D+1 -0.00021 0.00000 0.00000 0.00000 0.00073 + 21 9D-1 0.00000 -0.00021 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 -0.00563 -0.00543 0.00000 + 25 2S 0.00000 0.00000 0.00959 0.01039 0.00000 + 26 3S 0.00000 0.00000 0.01526 0.00583 0.00000 + 27 4S 0.00000 0.00000 0.00350 0.00049 0.00000 + 28 5PX 0.00546 0.00000 0.00000 0.00000 -0.01872 + 29 5PY 0.00000 0.00546 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00364 0.01481 0.00000 + 31 6PX 0.00310 0.00000 0.00000 0.00000 -0.01063 + 32 6PY 0.00000 0.00310 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00016 0.00612 0.00000 + 34 7PX 0.00016 0.00000 0.00000 0.00000 -0.00056 + 35 7PY 0.00000 0.00016 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00044 0.00007 0.00000 + 37 8D 0 0.00000 0.00000 -0.00007 0.00128 0.00000 + 38 8D+1 0.00056 0.00000 0.00000 0.00000 -0.00192 + 39 8D-1 0.00000 0.00056 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00055 0.00043 0.00000 + 43 9D+1 0.00021 0.00000 0.00000 0.00000 -0.00073 + 44 9D-1 0.00000 0.00021 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00192 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00061 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028 + 21 9D-1 0.00073 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00418 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00716 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.01506 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00396 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00710 + 29 5PY -0.01872 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00723 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00403 + 32 6PY -0.01063 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00067 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00021 + 35 7PY -0.00056 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00043 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00073 + 39 8D-1 -0.00192 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00056 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00028 + 44 9D-1 -0.00073 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00028 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 1.04324 + 25 2S 0.00000 0.00000 0.00000 -0.08590 0.22300 + 26 3S 0.00000 0.00000 0.00000 -0.15493 0.29085 + 27 4S 0.00000 0.00000 0.00000 -0.03114 0.05371 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00710 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.02271 -0.04658 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00403 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00763 -0.00858 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00021 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00365 0.00450 + 37 8D 0 0.00000 0.00000 0.00000 -0.00044 0.00318 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00073 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00732 0.00808 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00028 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.48916 + 27 4S 0.10797 0.02698 + 28 5PX 0.00000 0.00000 0.18278 + 29 5PY 0.00000 0.00000 0.00000 0.18278 + 30 5PZ -0.21418 -0.05633 0.00000 0.00000 0.29837 + 31 6PX 0.00000 0.00000 0.10385 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.10385 0.00000 + 33 6PZ -0.04704 -0.00925 0.00000 0.00000 0.09982 + 34 7PX 0.00000 0.00000 0.00546 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00546 0.00000 + 36 7PZ 0.01170 0.00347 0.00000 0.00000 -0.00587 + 37 8D 0 -0.00799 -0.00308 0.00000 0.00000 0.01968 + 38 8D+1 0.00000 0.00000 0.01872 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.01872 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01422 0.00362 0.00000 0.00000 -0.00308 + 43 9D+1 0.00000 0.00000 0.00710 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00710 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.05901 + 32 6PY 0.00000 0.05901 + 33 6PZ 0.00000 0.00000 0.04309 + 34 7PX 0.00310 0.00000 0.00000 0.00016 + 35 7PY 0.00000 0.00310 0.00000 0.00000 0.00016 + 36 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00601 0.00000 0.00000 + 38 8D+1 0.01063 0.00000 0.00000 0.00056 0.00000 + 39 8D-1 0.00000 0.01063 0.00000 0.00000 0.00056 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00091 0.00000 0.00000 + 43 9D+1 0.00403 0.00000 0.00000 0.00021 0.00000 + 44 9D-1 0.00000 0.00403 0.00000 0.00000 0.00021 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00055 + 37 8D 0 -0.00044 0.00154 + 38 8D+1 0.00000 0.00000 0.00192 + 39 8D-1 0.00000 0.00000 0.00000 0.00192 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00052 -0.00012 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00073 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00073 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00061 + 43 9D+1 0.00000 0.00000 0.00028 + 44 9D-1 0.00000 0.00000 0.00000 0.00028 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04324 + 2 2S -0.08590 0.22300 + 3 3S -0.15493 0.29085 0.48916 + 4 4S -0.03114 0.05371 0.10797 0.02698 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18278 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02271 0.04658 0.21418 0.05633 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10385 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00763 0.00858 0.04704 0.00925 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00546 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00365 -0.00450 -0.01170 -0.00347 0.00000 + 14 8D 0 -0.00044 0.00318 -0.00799 -0.00308 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01872 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00732 0.00808 0.01422 0.00362 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00710 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00625 -0.01262 0.05998 0.02770 0.00000 + 25 2S -0.01262 0.01758 -0.09744 -0.04647 0.00000 + 26 3S 0.05998 -0.09744 -0.25056 -0.08313 0.00000 + 27 4S 0.02770 -0.04647 -0.08313 -0.02240 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.18278 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.04200 0.09109 0.04723 0.01116 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.10385 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01319 -0.01017 -0.05159 -0.01049 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00546 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00563 -0.00959 -0.01526 -0.00350 0.00000 + 37 8D 0 -0.00543 0.01039 0.00583 0.00049 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01872 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00418 -0.00716 -0.01506 -0.00396 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00710 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.18278 + 7 5PZ 0.00000 0.29837 + 8 6PX 0.00000 0.00000 0.05901 + 9 6PY 0.10385 0.00000 0.00000 0.05901 + 10 6PZ 0.00000 0.09982 0.00000 0.00000 0.04309 + 11 7PX 0.00000 0.00000 0.00310 0.00000 0.00000 + 12 7PY 0.00546 0.00000 0.00000 0.00310 0.00000 + 13 7PZ 0.00000 -0.00587 0.00000 0.00000 0.00003 + 14 8D 0 0.00000 -0.01968 0.00000 0.00000 -0.00601 + 15 8D+1 0.00000 0.00000 -0.01063 0.00000 0.00000 + 16 8D-1 -0.01872 0.00000 0.00000 -0.01063 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00308 0.00000 0.00000 -0.00091 + 20 9D+1 0.00000 0.00000 -0.00403 0.00000 0.00000 + 21 9D-1 -0.00710 0.00000 0.00000 -0.00403 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.04200 0.00000 0.00000 -0.01319 + 25 2S 0.00000 -0.09109 0.00000 0.00000 0.01017 + 26 3S 0.00000 -0.04723 0.00000 0.00000 0.05159 + 27 4S 0.00000 -0.01116 0.00000 0.00000 0.01049 + 28 5PX 0.00000 0.00000 0.10385 0.00000 0.00000 + 29 5PY 0.18278 0.00000 0.00000 0.10385 0.00000 + 30 5PZ 0.00000 -0.20586 0.00000 0.00000 -0.10120 + 31 6PX 0.00000 0.00000 0.05901 0.00000 0.00000 + 32 6PY 0.10385 0.00000 0.00000 0.05901 0.00000 + 33 6PZ 0.00000 -0.10120 0.00000 0.00000 -0.04268 + 34 7PX 0.00000 0.00000 0.00310 0.00000 0.00000 + 35 7PY 0.00546 0.00000 0.00000 0.00310 0.00000 + 36 7PZ 0.00000 -0.00364 0.00000 0.00000 0.00016 + 37 8D 0 0.00000 -0.01481 0.00000 0.00000 -0.00612 + 38 8D+1 0.00000 0.00000 0.01063 0.00000 0.00000 + 39 8D-1 0.01872 0.00000 0.00000 0.01063 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00723 0.00000 0.00000 -0.00067 + 43 9D+1 0.00000 0.00000 0.00403 0.00000 0.00000 + 44 9D-1 0.00710 0.00000 0.00000 0.00403 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00016 + 12 7PY 0.00000 0.00016 + 13 7PZ 0.00000 0.00000 0.00055 + 14 8D 0 0.00000 0.00000 0.00044 0.00154 + 15 8D+1 -0.00056 0.00000 0.00000 0.00000 0.00192 + 16 8D-1 0.00000 -0.00056 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00052 -0.00012 0.00000 + 20 9D+1 -0.00021 0.00000 0.00000 0.00000 0.00073 + 21 9D-1 0.00000 -0.00021 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 -0.00563 -0.00543 0.00000 + 25 2S 0.00000 0.00000 0.00959 0.01039 0.00000 + 26 3S 0.00000 0.00000 0.01526 0.00583 0.00000 + 27 4S 0.00000 0.00000 0.00350 0.00049 0.00000 + 28 5PX 0.00546 0.00000 0.00000 0.00000 -0.01872 + 29 5PY 0.00000 0.00546 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00364 0.01481 0.00000 + 31 6PX 0.00310 0.00000 0.00000 0.00000 -0.01063 + 32 6PY 0.00000 0.00310 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00016 0.00612 0.00000 + 34 7PX 0.00016 0.00000 0.00000 0.00000 -0.00056 + 35 7PY 0.00000 0.00016 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00044 0.00007 0.00000 + 37 8D 0 0.00000 0.00000 -0.00007 0.00128 0.00000 + 38 8D+1 0.00056 0.00000 0.00000 0.00000 -0.00192 + 39 8D-1 0.00000 0.00056 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00055 0.00043 0.00000 + 43 9D+1 0.00021 0.00000 0.00000 0.00000 -0.00073 + 44 9D-1 0.00000 0.00021 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00192 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00061 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028 + 21 9D-1 0.00073 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00418 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00716 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.01506 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00396 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00710 + 29 5PY -0.01872 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00723 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00403 + 32 6PY -0.01063 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00067 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00021 + 35 7PY -0.00056 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00043 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00073 + 39 8D-1 -0.00192 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00056 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00028 + 44 9D-1 -0.00073 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00028 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 1.04324 + 25 2S 0.00000 0.00000 0.00000 -0.08590 0.22300 + 26 3S 0.00000 0.00000 0.00000 -0.15493 0.29085 + 27 4S 0.00000 0.00000 0.00000 -0.03114 0.05371 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00710 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.02271 -0.04658 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00403 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00763 -0.00858 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00021 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00365 0.00450 + 37 8D 0 0.00000 0.00000 0.00000 -0.00044 0.00318 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00073 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00732 0.00808 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00028 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.48916 + 27 4S 0.10797 0.02698 + 28 5PX 0.00000 0.00000 0.18278 + 29 5PY 0.00000 0.00000 0.00000 0.18278 + 30 5PZ -0.21418 -0.05633 0.00000 0.00000 0.29837 + 31 6PX 0.00000 0.00000 0.10385 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.10385 0.00000 + 33 6PZ -0.04704 -0.00925 0.00000 0.00000 0.09982 + 34 7PX 0.00000 0.00000 0.00546 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00546 0.00000 + 36 7PZ 0.01170 0.00347 0.00000 0.00000 -0.00587 + 37 8D 0 -0.00799 -0.00308 0.00000 0.00000 0.01968 + 38 8D+1 0.00000 0.00000 0.01872 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.01872 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01422 0.00362 0.00000 0.00000 -0.00308 + 43 9D+1 0.00000 0.00000 0.00710 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00710 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.05901 + 32 6PY 0.00000 0.05901 + 33 6PZ 0.00000 0.00000 0.04309 + 34 7PX 0.00310 0.00000 0.00000 0.00016 + 35 7PY 0.00000 0.00310 0.00000 0.00000 0.00016 + 36 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00601 0.00000 0.00000 + 38 8D+1 0.01063 0.00000 0.00000 0.00056 0.00000 + 39 8D-1 0.00000 0.01063 0.00000 0.00000 0.00056 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00091 0.00000 0.00000 + 43 9D+1 0.00403 0.00000 0.00000 0.00021 0.00000 + 44 9D-1 0.00000 0.00403 0.00000 0.00000 0.00021 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00055 + 37 8D 0 -0.00044 0.00154 + 38 8D+1 0.00000 0.00000 0.00192 + 39 8D-1 0.00000 0.00000 0.00000 0.00192 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00052 -0.00012 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00073 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00073 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00061 + 43 9D+1 0.00000 0.00000 0.00028 + 44 9D-1 0.00000 0.00000 0.00000 0.00028 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08649 + 2 2S -0.03718 0.44600 + 3 3S -0.05631 0.46258 0.97832 + 4 4S -0.00444 0.04307 0.16046 0.05396 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.36556 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10846 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00156 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.00063 0.00856 0.00304 0.00000 + 25 2S -0.00063 0.00792 -0.07443 -0.02923 0.00000 + 26 3S 0.00856 -0.07443 -0.30866 -0.10040 0.00000 + 27 4S 0.00304 -0.02923 -0.10040 -0.03926 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.04466 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00410 0.05370 0.02292 0.00141 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.05099 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00355 -0.01156 -0.06298 -0.00546 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00125 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00058 -0.00530 -0.01416 -0.00316 0.00000 + 37 8D 0 -0.00128 0.00712 0.00154 0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01061 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00126 -0.00706 -0.01032 -0.00048 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00553 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.36556 + 7 5PZ 0.00000 0.59674 + 8 6PX 0.00000 0.00000 0.11802 + 9 6PY 0.10846 0.00000 0.00000 0.11802 + 10 6PZ 0.00000 0.10424 0.00000 0.00000 0.08619 + 11 7PX 0.00000 0.00000 0.00363 0.00000 0.00000 + 12 7PY 0.00156 0.00000 0.00000 0.00363 0.00000 + 13 7PZ 0.00000 -0.00168 0.00000 0.00000 0.00004 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.00410 0.00000 0.00000 0.00355 + 25 2S 0.00000 0.05370 0.00000 0.00000 -0.01156 + 26 3S 0.00000 0.02292 0.00000 0.00000 -0.06298 + 27 4S 0.00000 0.00141 0.00000 0.00000 -0.00546 + 28 5PX 0.00000 0.00000 0.05099 0.00000 0.00000 + 29 5PY 0.04466 0.00000 0.00000 0.05099 0.00000 + 30 5PZ 0.00000 0.13997 0.00000 0.00000 0.02522 + 31 6PX 0.00000 0.00000 0.07368 0.00000 0.00000 + 32 6PY 0.05099 0.00000 0.00000 0.07368 0.00000 + 33 6PZ 0.00000 0.02522 0.00000 0.00000 -0.00309 + 34 7PX 0.00000 0.00000 0.00299 0.00000 0.00000 + 35 7PY 0.00125 0.00000 0.00000 0.00299 0.00000 + 36 7PZ 0.00000 -0.00045 0.00000 0.00000 0.00010 + 37 8D 0 0.00000 0.00852 0.00000 0.00000 -0.00082 + 38 8D+1 0.00000 0.00000 0.00482 0.00000 0.00000 + 39 8D-1 0.01061 0.00000 0.00000 0.00482 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00138 0.00000 0.00000 -0.00048 + 43 9D+1 0.00000 0.00000 0.00482 0.00000 0.00000 + 44 9D-1 0.00553 0.00000 0.00000 0.00482 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00033 + 12 7PY 0.00000 0.00033 + 13 7PZ 0.00000 0.00000 0.00110 + 14 8D 0 0.00000 0.00000 0.00000 0.00309 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00383 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00012 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00075 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00058 -0.00128 0.00000 + 25 2S 0.00000 0.00000 -0.00530 0.00712 0.00000 + 26 3S 0.00000 0.00000 -0.01416 0.00154 0.00000 + 27 4S 0.00000 0.00000 -0.00316 0.00001 0.00000 + 28 5PX 0.00125 0.00000 0.00000 0.00000 0.01061 + 29 5PY 0.00000 0.00125 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00045 0.00852 0.00000 + 31 6PX 0.00299 0.00000 0.00000 0.00000 0.00482 + 32 6PY 0.00000 0.00299 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00010 -0.00082 0.00000 + 34 7PX 0.00029 0.00000 0.00000 0.00000 0.00004 + 35 7PY 0.00000 0.00029 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00059 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00019 0.00000 + 38 8D+1 0.00004 0.00000 0.00000 0.00000 0.00166 + 39 8D-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00019 -0.00005 0.00000 + 43 9D+1 0.00008 0.00000 0.00000 0.00000 0.00019 + 44 9D-1 0.00000 0.00008 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00383 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00121 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055 + 21 9D-1 0.00075 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00126 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00706 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.01032 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00048 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00553 + 29 5PY 0.01061 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00138 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00482 + 32 6PY 0.00482 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00048 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00008 + 35 7PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00019 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00019 + 39 8D-1 0.00166 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00055 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 2.08649 + 25 2S 0.00000 0.00000 0.00000 -0.03718 0.44600 + 26 3S 0.00000 0.00000 0.00000 -0.05631 0.46258 + 27 4S 0.00000 0.00000 0.00000 -0.00444 0.04307 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00553 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00482 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00008 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00019 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.97832 + 27 4S 0.16046 0.05396 + 28 5PX 0.00000 0.00000 0.36556 + 29 5PY 0.00000 0.00000 0.00000 0.36556 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.59674 + 31 6PX 0.00000 0.00000 0.10846 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.10846 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.10424 + 34 7PX 0.00000 0.00000 0.00156 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00156 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00168 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.11802 + 32 6PY 0.00000 0.11802 + 33 6PZ 0.00000 0.00000 0.08619 + 34 7PX 0.00363 0.00000 0.00000 0.00033 + 35 7PY 0.00000 0.00363 0.00000 0.00000 0.00033 + 36 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00110 + 37 8D 0 0.00000 0.00309 + 38 8D+1 0.00000 0.00000 0.00383 + 39 8D-1 0.00000 0.00000 0.00000 0.00383 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00012 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00075 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00075 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00121 + 43 9D+1 0.00000 0.00000 0.00055 + 44 9D-1 0.00000 0.00000 0.00000 0.00055 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99954 0.99977 0.99977 0.00000 + 2 2S 0.85500 0.42750 0.42750 0.00000 + 3 3S 1.00712 0.50356 0.50356 0.00000 + 4 4S 0.07953 0.03977 0.03977 0.00000 + 5 5PX 0.58862 0.29431 0.29431 0.00000 + 6 5PY 0.58862 0.29431 0.29431 0.00000 + 7 5PZ 0.94510 0.47255 0.47255 0.00000 + 8 6PX 0.36741 0.18370 0.18370 0.00000 + 9 6PY 0.36741 0.18370 0.18370 0.00000 + 10 6PZ 0.13494 0.06747 0.06747 0.00000 + 11 7PX 0.01016 0.00508 0.00508 0.00000 + 12 7PY 0.01016 0.00508 0.00508 0.00000 + 13 7PZ -0.02218 -0.01109 -0.01109 0.00000 + 14 8D 0 0.01819 0.00909 0.00909 0.00000 + 15 8D+1 0.02190 0.01095 0.01095 0.00000 + 16 8D-1 0.02190 0.01095 0.01095 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01724 -0.00862 -0.00862 0.00000 + 20 9D+1 0.01192 0.00596 0.00596 0.00000 + 21 9D-1 0.01192 0.00596 0.00596 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 1.99954 0.99977 0.99977 0.00000 + 25 2S 0.85500 0.42750 0.42750 0.00000 + 26 3S 1.00712 0.50356 0.50356 0.00000 + 27 4S 0.07953 0.03977 0.03977 0.00000 + 28 5PX 0.58862 0.29431 0.29431 0.00000 + 29 5PY 0.58862 0.29431 0.29431 0.00000 + 30 5PZ 0.94510 0.47255 0.47255 0.00000 + 31 6PX 0.36741 0.18370 0.18370 0.00000 + 32 6PY 0.36741 0.18370 0.18370 0.00000 + 33 6PZ 0.13494 0.06747 0.06747 0.00000 + 34 7PX 0.01016 0.00508 0.00508 0.00000 + 35 7PY 0.01016 0.00508 0.00508 0.00000 + 36 7PZ -0.02218 -0.01109 -0.01109 0.00000 + 37 8D 0 0.01819 0.00909 0.00909 0.00000 + 38 8D+1 0.02190 0.01095 0.01095 0.00000 + 39 8D-1 0.02190 0.01095 0.01095 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.01724 -0.00862 -0.00862 0.00000 + 43 9D+1 0.01192 0.00596 0.00596 0.00000 + 44 9D-1 0.01192 0.00596 0.00596 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 7.028536 -0.028536 + 2 N -0.028536 7.028536 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 39.3031 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.4559 YY= -10.4559 ZZ= -11.6553 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3998 YY= 0.3998 ZZ= -0.7996 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.2168 YYYY= -9.2168 ZZZZ= -31.4714 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.0723 XXZZ= -6.3283 YYZZ= -6.3283 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.359835887100D+01 E-N=-3.027317426640D+02 KE= 1.086509561964D+02 + Symmetry AG KE= 5.330994692241D+01 + Symmetry B1G KE= 1.030682144884D-34 + Symmetry B2G KE= 4.929603384662D-31 + Symmetry B3G KE= 1.461806743626D-31 + Symmetry AU KE= 6.786337936219D-34 + Symmetry B1U KE= 4.887243298981D+01 + Symmetry B2U KE= 3.234288142072D+00 + Symmetry B3U KE= 3.234288142072D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -15.698804 22.116212 + 2 (SGU)--O -15.695401 22.146299 + 3 (SGG)--O -1.478528 2.544851 + 4 (SGU)--O -0.781530 2.289918 + 5 (SGG)--O -0.634267 1.993911 + 6 (PIU)--O -0.614969 1.617144 + 7 (PIU)--O -0.614969 1.617144 + 8 (SGU)--V 0.103826 0.158916 + 9 (PIG)--V 0.124185 0.928647 + 10 (PIG)--V 0.124185 0.928647 + 11 (SGG)--V 0.140180 0.327801 + 12 (PIU)--V 0.150416 0.256603 + 13 (PIU)--V 0.150416 0.256603 + 14 (SGG)--V 0.196164 0.291325 + 15 (PIG)--V 0.252785 1.204374 + 16 (PIG)--V 0.252785 1.204374 + 17 (SGU)--V 0.325261 0.494397 + 18 (DLTG)--V 0.586049 0.759072 + 19 (DLTG)--V 0.586049 0.759072 + 20 (SGG)--V 0.690627 1.057186 + 21 (SGU)--V 0.713303 1.583068 + 22 (PIU)--V 0.800657 1.026667 + 23 (PIU)--V 0.800657 1.026667 + 24 (DLTU)--V 0.866139 0.962030 + 25 (DLTU)--V 0.866139 0.962030 + 26 (SGU)--V 0.947230 1.842937 + 27 (PIG)--V 0.981595 1.846637 + 28 (PIG)--V 0.981595 1.846637 + 29 (PIU)--V 1.084295 2.731102 + 30 (PIU)--V 1.084295 2.731102 + 31 (SGG)--V 1.135630 2.821449 + 32 (SGU)--V 1.331247 4.234882 + 33 (PIG)--V 1.383960 2.582153 + 34 (PIG)--V 1.383960 2.582153 + 35 (SGG)--V 1.901215 2.917555 + 36 (PIU)--V 2.223725 3.337870 + 37 (PIU)--V 2.223725 3.337870 + 38 (DLTG)--V 2.244529 3.116164 + 39 (DLTG)--V 2.244529 3.116164 + 40 (DLTU)--V 2.651891 3.541255 + 41 (DLTU)--V 2.651891 3.541255 + 42 (SGG)--V 2.956353 4.259506 + 43 (SGU)--V 2.996896 4.362422 + 44 (PIG)--V 3.132716 4.248133 + 45 (PIG)--V 3.132716 4.248133 + 46 (SGU)--V 3.335945 6.133931 + Total kinetic energy from orbitals= 1.086509561964D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:08:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\N2\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint\ + \G2\\0,1\N\N,1,1.0987918\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-108 + .9605031\MP2=-109.2827564\MP3=-109.2775884\PUHF=-108.9605031\PMP2-0=-1 + 09.2827564\MP4SDQ=-109.2860528\CCSD=-109.2847892\CCSD(T)=-109.2983248\ + RMSD=2.888e-09\PG=D*H [C*(N1.N1)]\\@ + + + It takes a long time to grow an old friend. + -- John Leonard + Job cpu time: 0 days 0 hours 0 minutes 50.9 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:08:56 2019. diff --git a/G09/Small_core/Molecules/avdz/N2.xyz b/G09/Small_core/Molecules/avdz/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/G09/Small_core/Molecules/avdz/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Small_core/Molecules/avdz/N2H4.inp b/G09/Small_core/Molecules/avdz/N2H4.inp new file mode 100644 index 0000000..3a8eeda --- /dev/null +++ b/G09/Small_core/Molecules/avdz/N2H4.inp @@ -0,0 +1,19 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Small_core/Molecules/avdz/N2H4.out b/G09/Small_core/Molecules/avdz/N2H4.out new file mode 100644 index 0000000..d7a5e59 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/N2H4.out @@ -0,0 +1,4673 @@ + Entering Gaussian System, Link 0=g09 + Input=N2H4.inp + Output=N2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7432.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7433. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:08:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 AA + H 1 AH4 2 H4AA + H 1 AH5 2 H5AA 3 H4AH5 1 + H 2 AH4 1 H4AA 3 H4AAH7 0 + H 2 AH5 1 H5AA 5 H4AH5 1 + Variables: + AA 1.43688 + AH4 1.01893 + AH5 1.01495 + H4AA 111.61362 + H5AA 106.79854 + H4AH5 106.6473 + H4AAH7 27.66512 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 14 14 1 1 1 1 + AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:08:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.436877 + 3 1 0 0.947289 0.000000 -0.375319 + 4 1 0 -0.428970 0.871819 -0.293328 + 5 1 0 0.838991 0.439829 1.812196 + 6 1 0 0.024859 -0.971321 1.730205 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436877 0.000000 + 3 H 1.018931 2.044849 0.000000 + 4 H 1.014950 1.984362 1.631220 0.000000 + 5 H 2.044849 1.018931 2.233920 2.495510 0.000000 + 6 H 1.984362 1.014950 2.495510 2.774493 1.631220 + 6 + 6 H 0.000000 + Stoichiometry H4N2 + Framework group C2[X(H4N2)] + Deg. of freedom 7 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.718439 -0.079081 + 2 7 0 0.000000 -0.718439 -0.079081 + 3 1 0 0.226483 1.093757 0.840735 + 4 1 0 -0.949095 1.011767 -0.287171 + 5 1 0 -0.226483 -1.093757 0.840735 + 6 1 0 0.949095 -1.011767 -0.287171 + --------------------------------------------------------------------- + Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954 + Leave Link 202 at Fri Apr 5 16:08:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.357652065013 -0.149440791602 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.357652065013 -0.149440791602 + 0.2300000000D+00 0.1000000000D+01 + Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.357652065013 -0.149440791602 + 0.6124000000D-01 0.1000000000D+01 + Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.357652065013 -0.149440791602 + 0.5611000000D-01 0.1000000000D+01 + Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.357652065013 -0.149440791602 + 0.2300000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.427990445146 2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.427990445146 2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.427990445146 2.066901491959 1.588759742658 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.427990445146 2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.427990445146 2.066901491959 1.588759742658 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 -1.793529597451 1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 -1.793529597451 1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 -1.793529597451 1.911962076662 -0.542674201445 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 -1.793529597451 1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 -1.793529597451 1.911962076662 -0.542674201445 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 -0.427990445146 -2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 -0.427990445146 -2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 -0.427990445146 -2.066901491959 1.588759742658 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 -0.427990445146 -2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 -0.427990445146 -2.066901491959 1.588759742658 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 1.793529597451 -1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 1.793529597451 -1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 1.793529597451 -1.911962076662 -0.542674201445 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 1.793529597451 -1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 1.793529597451 -1.911962076662 -0.542674201445 + 0.1410000000D+00 0.1000000000D+01 + There are 43 symmetry adapted cartesian basis functions of A symmetry. + There are 43 symmetry adapted cartesian basis functions of B symmetry. + There are 41 symmetry adapted basis functions of A symmetry. + There are 41 symmetry adapted basis functions of B symmetry. + 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 41.4730057452 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:08:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 82 RedAO= T EigKep= 2.65D-04 NBF= 41 41 + NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 41 41 + Leave Link 302 at Fri Apr 5 16:08:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:08:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -111.360464158553 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) + (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) + (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) + (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) + (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) + (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) + (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Fri Apr 5 16:08:57 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=8741160. + IVT= 42026 IEndB= 42026 NGot= 33554432 MDV= 27710579 + LenX= 27710579 LenY= 27702742 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -111.109295410010 + DIIS: error= 2.92D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -111.109295410010 IErMin= 1 ErrMin= 2.92D-02 + ErrMax= 2.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 + IDIUse=3 WtCom= 7.08D-01 WtEn= 2.92D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.413 Goal= None Shift= 0.000 + GapD= 0.413 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.58D-03 MaxDP=9.27D-02 OVMax= 9.94D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -111.177380543180 Delta-E= -0.068085133170 Rises=F Damp=F + DIIS: error= 1.81D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -111.177380543180 IErMin= 2 ErrMin= 1.81D-02 + ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-02 BMatP= 1.29D-01 + IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01 + Coeff-Com: 0.281D+00 0.719D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.230D+00 0.770D+00 + Gap= 0.467 Goal= None Shift= 0.000 + RMSDP=1.61D-03 MaxDP=3.14D-02 DE=-6.81D-02 OVMax= 4.57D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -111.199370321062 Delta-E= -0.021989777882 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -111.199370321062 IErMin= 3 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 2.72D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.275D-01 0.138D+00 0.890D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.265D-01 0.133D+00 0.893D+00 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=3.55D-04 MaxDP=6.68D-03 DE=-2.20D-02 OVMax= 9.08D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -111.200554606684 Delta-E= -0.001184285622 Rises=F Damp=F + DIIS: error= 4.83D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -111.200554606684 IErMin= 4 ErrMin= 4.83D-04 + ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.29D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03 + Coeff-Com: -0.220D-02-0.258D-01-0.738D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-02-0.256D-01-0.735D-01 0.110D+01 + Gap= 0.448 Goal= None Shift= 0.000 + RMSDP=7.66D-05 MaxDP=9.98D-04 DE=-1.18D-03 OVMax= 1.74D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -111.200582469048 Delta-E= -0.000027862364 Rises=F Damp=F + DIIS: error= 9.72D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -111.200582469048 IErMin= 5 ErrMin= 9.72D-05 + ErrMax= 9.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 1.29D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01 + Coeff: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01 + Gap= 0.448 Goal= None Shift= 0.000 + RMSDP=3.88D-05 MaxDP=4.90D-04 DE=-2.79D-05 OVMax= 8.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -111.200585520819 Delta-E= -0.000003051770 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -111.200585520819 IErMin= 6 ErrMin= 1.69D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 9.98D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01 + Coeff: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=7.79D-06 MaxDP=1.05D-04 DE=-3.05D-06 OVMax= 2.01D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -111.200585618798 Delta-E= -0.000000097979 Rises=F Damp=F + DIIS: error= 2.68D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -111.200585618798 IErMin= 7 ErrMin= 2.68D-06 + ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 2.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00 + Coeff-Com: 0.111D+01 + Coeff: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00 + Coeff: 0.111D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=8.25D-07 MaxDP=8.36D-06 DE=-9.80D-08 OVMax= 2.94D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -111.200585621346 Delta-E= -0.000000002548 Rises=F Damp=F + DIIS: error= 7.55D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -111.200585621346 IErMin= 8 ErrMin= 7.55D-07 + ErrMax= 7.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 8.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01 + Coeff-Com: -0.131D+00 0.118D+01 + Coeff: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01 + Coeff: -0.131D+00 0.118D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=2.34D-07 MaxDP=2.31D-06 DE=-2.55D-09 OVMax= 1.00D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -111.200585621527 Delta-E= -0.000000000181 Rises=F Damp=F + DIIS: error= 2.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -111.200585621527 IErMin= 9 ErrMin= 2.05D-07 + ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 5.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01 + Coeff-Com: 0.130D-01-0.380D+00 0.135D+01 + Coeff: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01 + Coeff: 0.130D-01-0.380D+00 0.135D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=5.96D-08 MaxDP=6.40D-07 DE=-1.81D-10 OVMax= 2.15D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -111.200585621533 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 5.10D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -111.200585621533 IErMin=10 ErrMin= 5.10D-08 + ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-14 BMatP= 1.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02 + Coeff-Com: 0.182D-03 0.114D+00-0.551D+00 0.144D+01 + Coeff: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02 + Coeff: 0.182D-03 0.114D+00-0.551D+00 0.144D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=1.86D-07 DE=-6.31D-12 OVMax= 5.28D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -111.200585621533 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.63D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -111.200585621533 IErMin=11 ErrMin= 7.63D-09 + ErrMax= 7.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-15 BMatP= 7.22D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02 + Coeff-Com: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01 + Coeff: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02 + Coeff: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.94D-09 MaxDP=2.53D-08 DE= 3.41D-13 OVMax= 8.63D-08 + + SCF Done: E(ROHF) = -111.200585622 A.U. after 11 cycles + NFock= 11 Conv=0.19D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.109764934761D+02 PE=-3.439133173398D+02 EE= 8.026323249702D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:08:58 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 82 + NBasis= 82 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 82 NOA= 9 NOB= 9 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.19409693D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.19409693D+02 + + Singles contribution to E2= -0.1770732665D-15 + Leave Link 801 at Fri Apr 5 16:08:59 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33228475 + LASXX= 1138691 LTotXX= 1138691 LenRXX= 2333226 + LTotAB= 1194535 MaxLAS= 1471572 LenRXY= 0 + NonZer= 3471917 LenScr= 5767168 LnRSAI= 1471572 + LnScr1= 2883584 LExtra= 0 Total= 12455550 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33228475 + LASXX= 1138691 LTotXX= 1138691 LenRXX= 2086816 + LTotAB= 948125 MaxLAS= 1471572 LenRXY= 0 + NonZer= 3225507 LenScr= 5308416 LnRSAI= 1471572 + LnScr1= 2883584 LExtra= 0 Total= 11750388 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1457065362D-01 E2= -0.4620871092D-01 + alpha-beta T2 = 0.8709808202D-01 E2= -0.2858088724D+00 + beta-beta T2 = 0.1457065362D-01 E2= -0.4620871092D-01 + ANorm= 0.1056522309D+01 + E2 = -0.3782262943D+00 EUMP2 = -0.11157881191579D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11120058562D+03 E(PMP2)= -0.11157881192D+03 + Leave Link 804 at Fri Apr 5 16:09:01 2019, MaxMem= 33554432 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8700552. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.25224795D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.6305360D-02 conv= 1.00D-05. + RLE energy= -0.3716033150 + E3= -0.18483776D-01 EROMP3= -0.11159729569D+03 + E4(SDQ)= -0.40233054D-02 ROMP4(SDQ)= -0.11160131900D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37148528 E(Corr)= -111.57207090 + NORM(A)= 0.10543172D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.5956913D-01 conv= 1.00D-05. + RLE energy= -0.3747820863 + DE(Corr)= -0.38959186 E(CORR)= -111.59017748 Delta=-1.81D-02 + NORM(A)= 0.10551618D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.9587779D-01 conv= 1.00D-05. + RLE energy= -0.3895065242 + DE(Corr)= -0.39110516 E(CORR)= -111.59169078 Delta=-1.51D-03 + NORM(A)= 0.10607662D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.8772936D-01 conv= 1.00D-05. + RLE energy= -0.4088187612 + DE(Corr)= -0.39626655 E(CORR)= -111.59685217 Delta=-5.16D-03 + NORM(A)= 0.10714865D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.2642710D-01 conv= 1.00D-05. + RLE energy= -0.4009299337 + DE(Corr)= -0.40399678 E(CORR)= -111.60458240 Delta=-7.73D-03 + NORM(A)= 0.10669132D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.9141447D-03 conv= 1.00D-05. + RLE energy= -0.4009592450 + DE(Corr)= -0.40092700 E(CORR)= -111.60151262 Delta= 3.07D-03 + NORM(A)= 0.10669715D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.2802310D-03 conv= 1.00D-05. + RLE energy= -0.4009527958 + DE(Corr)= -0.40095388 E(CORR)= -111.60153950 Delta=-2.69D-05 + NORM(A)= 0.10669795D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 6.2951474D-04 conv= 1.00D-05. + RLE energy= -0.4009537011 + DE(Corr)= -0.40095588 E(CORR)= -111.60154150 Delta=-2.00D-06 + NORM(A)= 0.10669810D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.5706034D-04 conv= 1.00D-05. + RLE energy= -0.4009536877 + DE(Corr)= -0.40095285 E(CORR)= -111.60153847 Delta= 3.03D-06 + NORM(A)= 0.10669828D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0599308D-04 conv= 1.00D-05. + RLE energy= -0.4009529951 + DE(Corr)= -0.40095369 E(CORR)= -111.60153931 Delta=-8.43D-07 + NORM(A)= 0.10669823D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.8228422D-05 conv= 1.00D-05. + RLE energy= -0.4009534099 + DE(Corr)= -0.40095333 E(CORR)= -111.60153895 Delta= 3.67D-07 + NORM(A)= 0.10669825D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.6090755D-05 conv= 1.00D-05. + RLE energy= -0.4009534479 + DE(Corr)= -0.40095343 E(CORR)= -111.60153905 Delta=-1.04D-07 + NORM(A)= 0.10669825D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.3371696D-06 conv= 1.00D-05. + RLE energy= -0.4009535208 + DE(Corr)= -0.40095349 E(CORR)= -111.60153911 Delta=-5.83D-08 + NORM(A)= 0.10669826D+01 + CI/CC converged in 13 iterations to DelEn=-5.83D-08 Conv= 1.00D-07 ErrA1= 8.34D-06 Conv= 1.00D-05 + Largest amplitude= 2.78D-02 + Time for triples= 74.04 seconds. + T4(CCSD)= -0.12329202D-01 + T5(CCSD)= 0.41572209D-03 + CCSD(T)= -0.11161345259D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:13:02 2019, MaxMem= 33554432 cpu: 121.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) + Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) + (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) + (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) + (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) + (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) + (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) + (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505 + Alpha occ. eigenvalues -- -0.66693 -0.60463 -0.41626 -0.41278 + Alpha virt. eigenvalues -- 0.03573 0.05118 0.05916 0.06349 0.15876 + Alpha virt. eigenvalues -- 0.16190 0.17156 0.18059 0.19978 0.21777 + Alpha virt. eigenvalues -- 0.21936 0.27593 0.28203 0.30147 0.34846 + Alpha virt. eigenvalues -- 0.38572 0.40606 0.40620 0.44209 0.47109 + Alpha virt. eigenvalues -- 0.47491 0.49272 0.53599 0.54772 0.61109 + Alpha virt. eigenvalues -- 0.62638 0.65731 0.66051 0.66427 0.68707 + Alpha virt. eigenvalues -- 0.75578 0.81451 0.84948 0.91384 0.94394 + Alpha virt. eigenvalues -- 0.96036 0.96195 1.08302 1.11727 1.20745 + Alpha virt. eigenvalues -- 1.25358 1.26603 1.43456 1.46407 1.46807 + Alpha virt. eigenvalues -- 1.79689 1.81551 1.83197 1.97316 2.05390 + Alpha virt. eigenvalues -- 2.08077 2.14893 2.18717 2.19918 2.24357 + Alpha virt. eigenvalues -- 2.31434 2.33976 2.40754 2.44088 2.45208 + Alpha virt. eigenvalues -- 2.50214 2.53020 2.62156 2.68657 2.80245 + Alpha virt. eigenvalues -- 2.82217 3.08582 3.09690 3.25995 3.39520 + Alpha virt. eigenvalues -- 3.42992 3.64087 3.74064 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505 + 1 1 N 1S 0.70522 0.70539 -0.14419 -0.13160 0.01214 + 2 2S 0.01256 0.01325 0.29691 0.27932 -0.02914 + 3 3S -0.00693 -0.01695 0.20580 0.28727 -0.06416 + 4 4S -0.00301 -0.00722 0.01530 0.03472 0.00185 + 5 5PX -0.00082 -0.00074 -0.02258 -0.05919 0.07925 + 6 5PY -0.00072 -0.00048 -0.07850 0.10675 0.15664 + 7 5PZ 0.00091 0.00084 0.02902 0.04461 0.29304 + 8 6PX 0.00115 0.00047 0.00970 -0.00159 0.01810 + 9 6PY 0.00038 0.00988 -0.05769 -0.04873 0.06807 + 10 6PZ -0.00074 -0.00113 -0.00532 -0.01256 0.13275 + 11 7PX 0.00011 0.00003 0.00021 -0.00133 -0.00856 + 12 7PY 0.00015 0.00205 -0.01042 -0.00968 -0.00017 + 13 7PZ -0.00029 0.00023 0.00267 0.00408 0.00985 + 14 8D 0 0.00013 0.00006 -0.00756 0.00580 0.02177 + 15 8D+1 0.00008 0.00001 0.00043 0.00218 -0.00092 + 16 8D-1 0.00006 0.00003 -0.00156 0.00437 -0.00298 + 17 8D+2 0.00024 0.00012 -0.01279 0.01148 0.00461 + 18 8D-2 -0.00003 -0.00002 -0.00016 -0.00089 0.00314 + 19 9D 0 0.00022 0.00132 -0.00831 -0.01666 -0.00072 + 20 9D+1 -0.00020 -0.00015 -0.00975 -0.01063 -0.00770 + 21 9D-1 -0.00002 0.00059 -0.01047 -0.00183 -0.00893 + 22 9D+2 0.00016 0.00242 -0.01592 -0.02698 0.00642 + 23 9D-2 -0.00026 -0.00007 0.00412 0.00480 -0.00637 + 24 2 N 1S 0.70522 -0.70539 -0.14419 0.13160 0.01214 + 25 2S 0.01256 -0.01325 0.29691 -0.27932 -0.02914 + 26 3S -0.00693 0.01695 0.20580 -0.28727 -0.06416 + 27 4S -0.00301 0.00722 0.01530 -0.03472 0.00185 + 28 5PX 0.00082 -0.00074 0.02258 -0.05919 -0.07925 + 29 5PY 0.00072 -0.00048 0.07850 0.10675 -0.15664 + 30 5PZ 0.00091 -0.00084 0.02902 -0.04461 0.29304 + 31 6PX -0.00115 0.00047 -0.00970 -0.00159 -0.01810 + 32 6PY -0.00038 0.00988 0.05769 -0.04873 -0.06807 + 33 6PZ -0.00074 0.00113 -0.00532 0.01256 0.13275 + 34 7PX -0.00011 0.00003 -0.00021 -0.00133 0.00856 + 35 7PY -0.00015 0.00205 0.01042 -0.00968 0.00017 + 36 7PZ -0.00029 -0.00023 0.00267 -0.00408 0.00985 + 37 8D 0 0.00013 -0.00006 -0.00756 -0.00580 0.02177 + 38 8D+1 -0.00008 0.00001 -0.00043 0.00218 0.00092 + 39 8D-1 -0.00006 0.00003 0.00156 0.00437 0.00298 + 40 8D+2 0.00024 -0.00012 -0.01279 -0.01148 0.00461 + 41 8D-2 -0.00003 0.00002 -0.00016 0.00089 0.00314 + 42 9D 0 0.00022 -0.00132 -0.00831 0.01666 -0.00072 + 43 9D+1 0.00020 -0.00015 0.00975 -0.01063 0.00770 + 44 9D-1 0.00002 0.00059 0.01047 -0.00183 0.00893 + 45 9D+2 0.00016 -0.00242 -0.01592 0.02698 0.00642 + 46 9D-2 -0.00026 0.00007 0.00412 -0.00480 -0.00637 + 47 3 H 1S -0.00014 0.00015 0.12440 0.18137 0.27308 + 48 2S 0.00311 0.00062 0.00423 0.05784 0.08627 + 49 3S 0.00040 -0.00012 -0.00267 0.00404 0.00061 + 50 4PX 0.00011 0.00012 -0.00677 -0.00909 -0.00459 + 51 4PY 0.00014 -0.00012 -0.00794 -0.00746 -0.00827 + 52 4PZ 0.00034 0.00027 -0.01940 -0.02395 -0.02262 + 53 5PX -0.00015 -0.00008 -0.00245 -0.00568 -0.00367 + 54 5PY -0.00064 -0.00052 0.00655 -0.01518 -0.00152 + 55 5PZ -0.00108 -0.00018 -0.00146 -0.01293 -0.00890 + 56 4 H 1S 0.00002 0.00009 0.12407 0.18592 -0.09489 + 57 2S 0.00349 0.00093 -0.00991 0.03287 -0.03811 + 58 3S 0.00025 0.00002 0.00163 0.00071 -0.00003 + 59 4PX -0.00036 -0.00025 0.01993 0.02558 -0.00716 + 60 4PY 0.00003 -0.00009 -0.00637 -0.00410 0.00793 + 61 4PZ -0.00010 -0.00010 0.00629 0.00897 0.00746 + 62 5PX 0.00119 0.00042 -0.00456 0.00834 0.00116 + 63 5PY -0.00087 -0.00033 0.01099 -0.00338 -0.00333 + 64 5PZ 0.00016 0.00009 0.00099 -0.00042 -0.00495 + 65 5 H 1S -0.00014 -0.00015 0.12440 -0.18137 0.27308 + 66 2S 0.00311 -0.00062 0.00423 -0.05784 0.08627 + 67 3S 0.00040 0.00012 -0.00267 -0.00404 0.00061 + 68 4PX -0.00011 0.00012 0.00677 -0.00909 0.00459 + 69 4PY -0.00014 -0.00012 0.00794 -0.00746 0.00827 + 70 4PZ 0.00034 -0.00027 -0.01940 0.02395 -0.02262 + 71 5PX 0.00015 -0.00008 0.00245 -0.00568 0.00367 + 72 5PY 0.00064 -0.00052 -0.00655 -0.01518 0.00152 + 73 5PZ -0.00108 0.00018 -0.00146 0.01293 -0.00890 + 74 6 H 1S 0.00002 -0.00009 0.12407 -0.18592 -0.09489 + 75 2S 0.00349 -0.00093 -0.00991 -0.03287 -0.03811 + 76 3S 0.00025 -0.00002 0.00163 -0.00071 -0.00003 + 77 4PX 0.00036 -0.00025 -0.01993 0.02558 0.00716 + 78 4PY -0.00003 -0.00009 0.00637 -0.00410 -0.00793 + 79 4PZ -0.00010 0.00010 0.00629 -0.00897 0.00746 + 80 5PX -0.00119 0.00042 0.00456 0.00834 -0.00116 + 81 5PY 0.00087 -0.00033 -0.01099 -0.00338 0.00333 + 82 5PZ 0.00016 -0.00009 0.00099 0.00042 -0.00495 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.66693 -0.60463 -0.41626 -0.41278 0.03573 + 1 1 N 1S -0.01852 -0.00048 0.04653 -0.03275 -0.01947 + 2 2S 0.04113 0.00314 -0.10387 0.07560 0.02737 + 3 3S 0.07058 -0.02787 -0.23705 0.16542 0.26203 + 4 4S -0.03317 -0.00459 -0.12688 0.06286 1.40056 + 5 5PX 0.30558 -0.16588 -0.17030 0.31712 -0.00839 + 6 5PY 0.02642 0.33662 -0.05106 0.17119 0.04249 + 7 5PZ 0.12638 -0.07883 0.34579 -0.18809 0.03022 + 8 6PX 0.14632 -0.05244 -0.14647 0.21502 -0.05606 + 9 6PY 0.00540 0.19162 -0.02127 0.12967 0.06336 + 10 6PZ 0.03808 -0.03744 0.22929 -0.15996 0.08644 + 11 7PX 0.01770 -0.01568 -0.03343 0.03985 0.01305 + 12 7PY 0.01130 0.02395 0.01190 0.02955 0.14482 + 13 7PZ -0.00044 -0.00139 0.04454 -0.03420 0.23768 + 14 8D 0 0.01579 0.00319 0.01141 0.00792 0.00072 + 15 8D+1 0.00329 0.00139 -0.00721 0.00777 -0.00087 + 16 8D-1 0.00881 0.00764 0.01201 0.01444 -0.00019 + 17 8D+2 -0.01154 0.02835 -0.00041 -0.00378 0.00070 + 18 8D-2 -0.00647 -0.01244 0.01180 0.00883 -0.00048 + 19 9D 0 -0.02228 0.00789 -0.00156 -0.00481 0.00107 + 20 9D+1 0.00465 -0.00639 -0.00706 0.01438 0.01607 + 21 9D-1 -0.01117 0.01016 -0.00166 0.00660 0.00554 + 22 9D+2 0.00763 -0.00048 0.01307 0.00553 0.00371 + 23 9D-2 -0.01741 -0.01095 0.00172 -0.00534 -0.01386 + 24 2 N 1S 0.01852 -0.00048 -0.04653 -0.03275 -0.01947 + 25 2S -0.04113 0.00314 0.10387 0.07560 0.02737 + 26 3S -0.07058 -0.02787 0.23705 0.16542 0.26203 + 27 4S 0.03317 -0.00459 0.12688 0.06286 1.40056 + 28 5PX 0.30558 0.16588 -0.17030 -0.31712 0.00839 + 29 5PY 0.02642 -0.33662 -0.05106 -0.17119 -0.04249 + 30 5PZ -0.12638 -0.07883 -0.34579 -0.18809 0.03022 + 31 6PX 0.14632 0.05244 -0.14647 -0.21502 0.05606 + 32 6PY 0.00540 -0.19162 -0.02127 -0.12967 -0.06336 + 33 6PZ -0.03808 -0.03744 -0.22929 -0.15996 0.08644 + 34 7PX 0.01770 0.01568 -0.03343 -0.03985 -0.01305 + 35 7PY 0.01130 -0.02395 0.01190 -0.02955 -0.14482 + 36 7PZ 0.00044 -0.00139 -0.04454 -0.03420 0.23768 + 37 8D 0 -0.01579 0.00319 -0.01141 0.00792 0.00072 + 38 8D+1 0.00329 -0.00139 -0.00721 -0.00777 0.00087 + 39 8D-1 0.00881 -0.00764 0.01201 -0.01444 0.00019 + 40 8D+2 0.01154 0.02835 0.00041 -0.00378 0.00070 + 41 8D-2 0.00647 -0.01244 -0.01180 0.00883 -0.00048 + 42 9D 0 0.02228 0.00789 0.00156 -0.00481 0.00107 + 43 9D+1 0.00465 0.00639 -0.00706 -0.01438 -0.01607 + 44 9D-1 -0.01117 -0.01016 -0.00166 -0.00660 -0.00554 + 45 9D+2 -0.00763 -0.00048 -0.01307 0.00553 0.00371 + 46 9D-2 0.01741 -0.01095 -0.00172 -0.00534 -0.01386 + 47 3 H 1S 0.20143 0.01399 0.20427 0.04431 -0.00079 + 48 2S 0.05954 -0.00991 0.13014 0.05177 -0.44997 + 49 3S -0.01018 0.00132 0.01939 0.01137 -1.17696 + 50 4PX 0.00473 -0.00644 -0.01272 0.01207 0.00009 + 51 4PY -0.00669 0.00809 -0.01040 0.00461 0.00026 + 52 4PZ -0.01490 -0.00526 -0.00627 -0.00699 -0.00430 + 53 5PX -0.00298 0.00576 -0.01416 0.00308 -0.00576 + 54 5PY 0.00724 -0.00428 -0.00396 -0.00003 0.05483 + 55 5PZ 0.00246 0.00277 0.00212 -0.01427 0.08059 + 56 4 H 1S -0.23549 0.25365 -0.02279 -0.16661 -0.00336 + 57 2S -0.04116 0.10865 -0.03880 -0.11186 -0.41140 + 58 3S 0.01054 0.00211 -0.01269 -0.02094 -0.06714 + 59 4PX -0.01619 0.02207 -0.00421 -0.00519 0.00059 + 60 4PY 0.00704 -0.00069 -0.00365 0.01017 0.00027 + 61 4PZ -0.00192 0.00348 0.01455 -0.01139 0.00095 + 62 5PX 0.00455 0.01111 -0.01185 -0.00391 -0.08703 + 63 5PY -0.01387 -0.01463 -0.00540 -0.00222 0.05446 + 64 5PZ -0.00183 0.00775 0.00506 -0.01309 -0.02971 + 65 5 H 1S -0.20143 0.01399 -0.20427 0.04431 -0.00079 + 66 2S -0.05954 -0.00991 -0.13014 0.05177 -0.44997 + 67 3S 0.01018 0.00132 -0.01939 0.01137 -1.17696 + 68 4PX 0.00473 0.00644 -0.01272 -0.01207 -0.00009 + 69 4PY -0.00669 -0.00809 -0.01040 -0.00461 -0.00026 + 70 4PZ 0.01490 -0.00526 0.00627 -0.00699 -0.00430 + 71 5PX -0.00298 -0.00576 -0.01416 -0.00308 0.00576 + 72 5PY 0.00724 0.00428 -0.00396 0.00003 -0.05483 + 73 5PZ -0.00246 0.00277 -0.00212 -0.01427 0.08059 + 74 6 H 1S 0.23549 0.25365 0.02279 -0.16661 -0.00336 + 75 2S 0.04116 0.10865 0.03880 -0.11186 -0.41140 + 76 3S -0.01054 0.00211 0.01269 -0.02094 -0.06714 + 77 4PX -0.01619 -0.02207 -0.00421 0.00519 -0.00059 + 78 4PY 0.00704 0.00069 -0.00365 -0.01017 -0.00027 + 79 4PZ 0.00192 0.00348 -0.01455 -0.01139 0.00095 + 80 5PX 0.00455 -0.01111 -0.01185 0.00391 0.08703 + 81 5PY -0.01387 0.01463 -0.00540 0.00222 -0.05446 + 82 5PZ 0.00183 0.00775 -0.00506 -0.01309 -0.02971 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.05118 0.05916 0.06349 0.15876 0.16190 + 1 1 N 1S 0.01779 0.00561 0.00705 -0.01732 0.01202 + 2 2S -0.03939 -0.01158 -0.01070 0.03515 -0.07173 + 3 3S -0.11692 -0.04790 -0.09588 0.19113 0.32799 + 4 4S -0.31980 -0.04122 -0.52555 13.16298 2.25187 + 5 5PX 0.02339 -0.03822 0.02102 0.05324 0.06960 + 6 5PY 0.00597 0.00046 -0.01368 -0.01151 0.00082 + 7 5PZ -0.01548 -0.01513 0.03966 -0.06480 -0.08880 + 8 6PX 0.09044 -0.12193 0.09522 -0.05040 -0.11584 + 9 6PY -0.16321 -0.04112 -0.02740 0.07287 0.04006 + 10 6PZ -0.02084 -0.11224 0.08582 0.07260 0.06213 + 11 7PX 0.30702 -0.60239 0.58003 -0.70001 -0.92791 + 12 7PY -0.75406 -0.30935 -0.01312 -4.58730 -0.87762 + 13 7PZ -0.19164 -0.78223 0.44325 1.37858 0.97019 + 14 8D 0 -0.00192 -0.00364 -0.00071 0.00188 0.00394 + 15 8D+1 -0.00051 -0.00006 -0.00016 0.00465 0.00764 + 16 8D-1 0.00162 -0.00079 -0.00351 0.00054 0.01216 + 17 8D+2 -0.00433 0.00027 -0.00050 0.00731 0.00851 + 18 8D-2 -0.00174 -0.00058 -0.00034 -0.00619 -0.00294 + 19 9D 0 -0.01603 -0.01899 0.02035 0.02642 0.01132 + 20 9D+1 0.00506 -0.00371 -0.00580 0.00061 -0.00240 + 21 9D-1 -0.03380 -0.01608 0.00489 0.01946 -0.00379 + 22 9D+2 -0.04352 0.00976 -0.00320 0.02157 0.03529 + 23 9D-2 0.01072 0.00646 0.02861 -0.00623 0.03327 + 24 2 N 1S -0.01779 -0.00561 0.00705 0.01732 0.01202 + 25 2S 0.03939 0.01158 -0.01070 -0.03515 -0.07173 + 26 3S 0.11692 0.04790 -0.09588 -0.19113 0.32799 + 27 4S 0.31980 0.04122 -0.52555 -13.16298 2.25187 + 28 5PX 0.02339 -0.03822 -0.02102 0.05324 -0.06960 + 29 5PY 0.00597 0.00046 0.01368 -0.01151 -0.00082 + 30 5PZ 0.01548 0.01513 0.03966 0.06480 -0.08880 + 31 6PX 0.09044 -0.12193 -0.09522 -0.05040 0.11584 + 32 6PY -0.16321 -0.04112 0.02740 0.07287 -0.04006 + 33 6PZ 0.02084 0.11224 0.08582 -0.07260 0.06213 + 34 7PX 0.30702 -0.60239 -0.58003 -0.70001 0.92791 + 35 7PY -0.75406 -0.30935 0.01312 -4.58730 0.87762 + 36 7PZ 0.19164 0.78223 0.44325 -1.37858 0.97019 + 37 8D 0 0.00192 0.00364 -0.00071 -0.00188 0.00394 + 38 8D+1 -0.00051 -0.00006 0.00016 0.00465 -0.00764 + 39 8D-1 0.00162 -0.00079 0.00351 0.00054 -0.01216 + 40 8D+2 0.00433 -0.00027 -0.00050 -0.00731 0.00851 + 41 8D-2 0.00174 0.00058 -0.00034 0.00619 -0.00294 + 42 9D 0 0.01603 0.01899 0.02035 -0.02642 0.01132 + 43 9D+1 0.00506 -0.00371 0.00580 0.00061 0.00240 + 44 9D-1 -0.03380 -0.01608 -0.00489 0.01946 0.00379 + 45 9D+2 0.04352 -0.00976 -0.00320 -0.02157 0.03529 + 46 9D-2 -0.01072 -0.00646 0.02861 0.00623 0.03327 + 47 3 H 1S 0.00361 0.00161 -0.00155 -0.02045 0.01370 + 48 2S 0.24057 0.59023 -0.23660 -1.13961 -1.22286 + 49 3S 1.29651 2.96872 -1.96583 1.59886 -1.20929 + 50 4PX -0.00004 -0.00248 0.00172 0.00275 0.01074 + 51 4PY 0.00461 -0.00009 -0.00219 0.00232 -0.00162 + 52 4PZ 0.00183 -0.00262 -0.00380 0.01822 0.02884 + 53 5PX -0.04277 0.00432 0.00570 0.14668 0.05373 + 54 5PY 0.05068 -0.05076 0.03338 0.05213 0.30092 + 55 5PZ -0.05778 -0.14477 0.08295 0.02471 0.10612 + 56 4 H 1S 0.00919 0.00356 0.00139 0.00810 -0.00393 + 57 2S 0.43831 -0.42901 0.52987 -0.95823 -1.22162 + 58 3S 1.62126 -2.07851 2.44775 -0.26788 0.48080 + 59 4PX -0.00067 -0.00147 -0.00293 -0.01824 -0.02750 + 60 4PY 0.00346 0.00026 0.00229 -0.00572 0.00237 + 61 4PZ 0.00013 -0.00154 0.00180 -0.00286 -0.00503 + 62 5PX 0.08841 -0.08763 0.17735 0.02387 -0.14331 + 63 5PY 0.00126 0.09157 -0.04552 0.10619 0.26586 + 64 5PZ 0.04494 -0.00315 0.00299 -0.09096 -0.18687 + 65 5 H 1S -0.00361 -0.00161 -0.00155 0.02045 0.01370 + 66 2S -0.24057 -0.59023 -0.23660 1.13961 -1.22286 + 67 3S -1.29651 -2.96872 -1.96583 -1.59886 -1.20929 + 68 4PX -0.00004 -0.00248 -0.00172 0.00275 -0.01074 + 69 4PY 0.00461 -0.00009 0.00219 0.00232 0.00162 + 70 4PZ -0.00183 0.00262 -0.00380 -0.01822 0.02884 + 71 5PX -0.04277 0.00432 -0.00570 0.14668 -0.05373 + 72 5PY 0.05068 -0.05076 -0.03338 0.05213 -0.30092 + 73 5PZ 0.05778 0.14477 0.08295 -0.02471 0.10612 + 74 6 H 1S -0.00919 -0.00356 0.00139 -0.00810 -0.00393 + 75 2S -0.43831 0.42901 0.52987 0.95823 -1.22162 + 76 3S -1.62126 2.07851 2.44775 0.26788 0.48080 + 77 4PX -0.00067 -0.00147 0.00293 -0.01824 0.02750 + 78 4PY 0.00346 0.00026 -0.00229 -0.00572 -0.00237 + 79 4PZ -0.00013 0.00154 0.00180 0.00286 -0.00503 + 80 5PX 0.08841 -0.08763 -0.17735 0.02387 0.14331 + 81 5PY 0.00126 0.09157 0.04552 0.10619 -0.26586 + 82 5PZ -0.04494 0.00315 0.00299 0.09096 -0.18687 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.17156 0.18059 0.19978 0.21777 0.21936 + 1 1 N 1S 0.00358 0.04012 0.02392 -0.00306 -0.02568 + 2 2S 0.01009 -0.08423 -0.10323 0.00991 0.09876 + 3 3S -0.23991 -0.29021 0.29768 -0.00457 -0.16232 + 4 4S -1.64761 -1.10480 2.34985 1.47308 -1.56074 + 5 5PX -0.03649 0.05718 -0.03291 0.11180 -0.02145 + 6 5PY 0.05800 0.02663 -0.07313 -0.00372 0.04101 + 7 5PZ 0.01563 -0.05359 -0.04263 0.07572 -0.04560 + 8 6PX -0.00014 -0.10693 0.02659 -0.23573 0.28677 + 9 6PY -0.05279 0.81849 0.01938 0.03176 -0.01387 + 10 6PZ -0.00786 -0.01165 0.20012 -0.23281 0.11346 + 11 7PX 1.84837 -0.73256 1.61571 -1.69875 1.30616 + 12 7PY -1.51380 2.76578 0.88346 -0.82458 0.00260 + 13 7PZ -0.13202 1.46486 0.71808 -2.53450 1.24933 + 14 8D 0 0.00483 -0.00399 -0.00420 -0.00007 -0.01727 + 15 8D+1 -0.00608 0.00194 -0.00593 -0.00115 0.00582 + 16 8D-1 0.00281 -0.00439 -0.00308 -0.00087 0.00462 + 17 8D+2 0.01109 -0.00355 0.00609 -0.00118 -0.00625 + 18 8D-2 -0.00489 -0.00444 0.00603 -0.01295 -0.00255 + 19 9D 0 -0.01410 0.10973 0.04832 -0.05432 0.10103 + 20 9D+1 0.03629 0.00866 0.06906 0.01303 -0.06426 + 21 9D-1 -0.02628 0.11594 0.04897 -0.05106 0.02140 + 22 9D+2 -0.02861 0.19912 -0.01627 0.08374 -0.02892 + 23 9D-2 0.09559 -0.02749 -0.03671 -0.01292 0.05597 + 24 2 N 1S 0.00358 -0.04012 0.02392 0.00306 -0.02568 + 25 2S 0.01009 0.08423 -0.10323 -0.00991 0.09876 + 26 3S -0.23991 0.29021 0.29768 0.00457 -0.16232 + 27 4S -1.64761 1.10480 2.34985 -1.47308 -1.56074 + 28 5PX 0.03649 0.05718 0.03291 0.11180 0.02145 + 29 5PY -0.05800 0.02663 0.07313 -0.00372 -0.04101 + 30 5PZ 0.01563 0.05359 -0.04263 -0.07572 -0.04560 + 31 6PX 0.00014 -0.10693 -0.02659 -0.23573 -0.28677 + 32 6PY 0.05279 0.81849 -0.01938 0.03176 0.01387 + 33 6PZ -0.00786 0.01165 0.20012 0.23281 0.11346 + 34 7PX -1.84837 -0.73256 -1.61571 -1.69875 -1.30616 + 35 7PY 1.51380 2.76578 -0.88346 -0.82458 -0.00260 + 36 7PZ -0.13202 -1.46486 0.71808 2.53450 1.24933 + 37 8D 0 0.00483 0.00399 -0.00420 0.00007 -0.01727 + 38 8D+1 0.00608 0.00194 0.00593 -0.00115 -0.00582 + 39 8D-1 -0.00281 -0.00439 0.00308 -0.00087 -0.00462 + 40 8D+2 0.01109 0.00355 0.00609 0.00118 -0.00625 + 41 8D-2 -0.00489 0.00444 0.00603 0.01295 -0.00255 + 42 9D 0 -0.01410 -0.10973 0.04832 0.05432 0.10103 + 43 9D+1 -0.03629 0.00866 -0.06906 0.01303 0.06426 + 44 9D-1 0.02628 0.11594 -0.04897 -0.05106 -0.02140 + 45 9D+2 -0.02861 -0.19912 -0.01627 -0.08374 -0.02892 + 46 9D-2 0.09559 0.02749 -0.03671 0.01292 0.05597 + 47 3 H 1S 0.01733 -0.01955 -0.04594 0.04113 -0.05590 + 48 2S 0.25713 -1.12632 -1.47248 1.70810 -0.89941 + 49 3S 0.15014 -1.93023 -1.32949 2.83029 -1.32158 + 50 4PX -0.00140 0.00717 0.01092 -0.01104 0.00565 + 51 4PY -0.00736 0.00852 0.01167 -0.01443 0.00601 + 52 4PZ -0.00663 0.01654 0.02002 -0.02335 0.00483 + 53 5PX -0.14690 0.09647 -0.02664 -0.05292 0.08745 + 54 5PY 0.07984 -0.07999 0.08471 -0.17402 0.12999 + 55 5PZ -0.00675 0.23165 0.45946 -0.42495 -0.05263 + 56 4 H 1S 0.03551 -0.01370 0.02432 -0.04091 0.04175 + 57 2S 0.83385 -1.19685 0.09517 -1.88713 1.81183 + 58 3S 0.54340 -1.69026 0.25377 -2.33482 2.04191 + 59 4PX 0.01521 -0.02258 -0.00234 -0.02789 0.02314 + 60 4PY -0.01442 0.00548 -0.00734 0.00603 -0.00370 + 61 4PZ 0.00780 -0.00571 0.00247 -0.00807 0.01168 + 62 5PX 0.06051 -0.25123 -0.17897 -0.46454 0.57938 + 63 5PY 0.25271 0.08245 -0.01350 0.27521 -0.19884 + 64 5PZ 0.05704 -0.12130 0.01011 -0.00570 -0.00315 + 65 5 H 1S 0.01733 0.01955 -0.04594 -0.04113 -0.05590 + 66 2S 0.25713 1.12632 -1.47248 -1.70810 -0.89941 + 67 3S 0.15014 1.93023 -1.32949 -2.83029 -1.32158 + 68 4PX 0.00140 0.00717 -0.01092 -0.01104 -0.00565 + 69 4PY 0.00736 0.00852 -0.01167 -0.01443 -0.00601 + 70 4PZ -0.00663 -0.01654 0.02002 0.02335 0.00483 + 71 5PX 0.14690 0.09647 0.02664 -0.05292 -0.08745 + 72 5PY -0.07984 -0.07999 -0.08471 -0.17402 -0.12999 + 73 5PZ -0.00675 -0.23165 0.45946 0.42495 -0.05263 + 74 6 H 1S 0.03551 0.01370 0.02432 0.04091 0.04175 + 75 2S 0.83385 1.19685 0.09517 1.88713 1.81183 + 76 3S 0.54340 1.69026 0.25377 2.33482 2.04191 + 77 4PX -0.01521 -0.02258 0.00234 -0.02789 -0.02314 + 78 4PY 0.01442 0.00548 0.00734 0.00603 0.00370 + 79 4PZ 0.00780 0.00571 0.00247 0.00807 0.01168 + 80 5PX -0.06051 -0.25123 0.17897 -0.46454 -0.57938 + 81 5PY -0.25271 0.08245 0.01350 0.27521 0.19884 + 82 5PZ 0.05704 0.12130 0.01011 0.00570 -0.00315 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.27593 0.28203 0.30147 0.34846 0.38572 + 1 1 N 1S -0.00068 0.03112 0.00530 -0.00396 -0.02474 + 2 2S 0.01015 -0.13428 -0.07172 0.01194 0.03821 + 3 3S -0.07914 0.46973 0.53489 -0.00211 0.29729 + 4 4S -0.68813 6.94423 19.40969 1.35438 3.03097 + 5 5PX -0.13974 0.02603 -0.02497 -0.09183 -0.03301 + 6 5PY -0.01070 -0.03225 -0.01611 0.01899 0.05814 + 7 5PZ -0.12688 -0.03042 0.00602 -0.12801 0.04335 + 8 6PX -0.09342 -0.07439 -0.07295 -0.14334 -0.11172 + 9 6PY -0.02147 -0.49466 0.01913 0.14132 0.18901 + 10 6PZ -0.04911 0.08805 0.19065 -0.13106 0.10887 + 11 7PX 0.24251 0.12366 0.12959 -0.83969 -0.06817 + 12 7PY -0.01906 -2.62836 -5.82215 -0.26636 -0.04619 + 13 7PZ 0.04627 -0.42459 -0.51145 -1.12868 0.40906 + 14 8D 0 0.01349 0.00300 0.00704 0.01537 0.00617 + 15 8D+1 -0.00070 0.02387 -0.03371 0.00562 -0.03061 + 16 8D-1 0.00542 -0.00648 -0.00136 0.00112 -0.01101 + 17 8D+2 -0.00875 0.00558 0.00354 -0.01117 -0.00154 + 18 8D-2 -0.00831 0.00206 0.00281 0.02291 -0.01004 + 19 9D 0 -0.04233 -0.11837 -0.01803 -0.11590 -0.01916 + 20 9D+1 0.00006 -0.05663 0.17148 -0.03419 0.22168 + 21 9D-1 0.02321 0.06500 0.03043 -0.04392 0.01862 + 22 9D+2 0.01293 -0.19272 -0.00549 0.09899 0.03397 + 23 9D-2 0.11462 -0.02741 -0.00470 -0.07146 0.12740 + 24 2 N 1S -0.00068 -0.03112 -0.00530 0.00396 -0.02474 + 25 2S 0.01015 0.13428 0.07172 -0.01194 0.03821 + 26 3S -0.07914 -0.46973 -0.53489 0.00211 0.29729 + 27 4S -0.68813 -6.94423 -19.40969 -1.35438 3.03097 + 28 5PX 0.13974 0.02603 -0.02497 -0.09183 0.03301 + 29 5PY 0.01070 -0.03225 -0.01611 0.01899 -0.05814 + 30 5PZ -0.12688 0.03042 -0.00602 0.12801 0.04335 + 31 6PX 0.09342 -0.07439 -0.07295 -0.14334 0.11172 + 32 6PY 0.02147 -0.49466 0.01913 0.14132 -0.18901 + 33 6PZ -0.04911 -0.08805 -0.19065 0.13106 0.10887 + 34 7PX -0.24251 0.12366 0.12959 -0.83969 0.06817 + 35 7PY 0.01906 -2.62836 -5.82215 -0.26636 0.04619 + 36 7PZ 0.04627 0.42459 0.51145 1.12868 0.40906 + 37 8D 0 0.01349 -0.00300 -0.00704 -0.01537 0.00617 + 38 8D+1 0.00070 0.02387 -0.03371 0.00562 0.03061 + 39 8D-1 -0.00542 -0.00648 -0.00136 0.00112 0.01101 + 40 8D+2 -0.00875 -0.00558 -0.00354 0.01117 -0.00154 + 41 8D-2 -0.00831 -0.00206 -0.00281 -0.02291 -0.01004 + 42 9D 0 -0.04233 0.11837 0.01803 0.11590 -0.01916 + 43 9D+1 -0.00006 -0.05663 0.17148 -0.03419 -0.22168 + 44 9D-1 -0.02321 0.06500 0.03043 -0.04392 -0.01862 + 45 9D+2 0.01293 0.19272 0.00549 -0.09899 0.03397 + 46 9D-2 0.11462 0.02741 0.00470 0.07146 0.12740 + 47 3 H 1S 0.06497 0.06141 -0.02297 0.08710 -0.11026 + 48 2S 0.15280 0.05728 -2.00864 0.55777 -2.23475 + 49 3S -0.76480 0.21414 0.56742 0.40440 -0.37256 + 50 4PX -0.00627 0.00981 -0.00133 -0.00363 -0.01244 + 51 4PY -0.00600 -0.00456 0.00600 -0.00367 0.00445 + 52 4PZ -0.00173 0.00897 0.01924 0.00190 0.01387 + 53 5PX -0.05157 0.39826 -0.26403 0.08999 -0.52262 + 54 5PY 0.06024 0.09033 0.28053 0.31193 -0.14940 + 55 5PZ 0.66873 0.36718 0.57618 0.43143 0.10664 + 56 4 H 1S -0.03793 0.07712 -0.03521 -0.13521 -0.08008 + 57 2S 0.49486 0.39493 -1.38530 -1.09810 -1.62540 + 58 3S 0.98992 0.15723 0.43994 -0.49315 -0.13625 + 59 4PX 0.00690 -0.00614 -0.00971 -0.00263 -0.01090 + 60 4PY 0.01112 0.00083 0.00955 -0.00330 0.01245 + 61 4PZ -0.00211 -0.01075 -0.00150 -0.01257 0.01235 + 62 5PX 0.69751 -0.20793 -0.26550 0.49813 0.18329 + 63 5PY -0.07326 0.04140 -0.01320 -0.36215 0.25941 + 64 5PZ 0.02376 -0.28664 0.41039 -0.14373 0.45202 + 65 5 H 1S 0.06497 -0.06141 0.02297 -0.08710 -0.11026 + 66 2S 0.15280 -0.05728 2.00864 -0.55777 -2.23475 + 67 3S -0.76480 -0.21414 -0.56742 -0.40440 -0.37256 + 68 4PX 0.00627 0.00981 -0.00133 -0.00363 0.01244 + 69 4PY 0.00600 -0.00456 0.00600 -0.00367 -0.00445 + 70 4PZ -0.00173 -0.00897 -0.01924 -0.00190 0.01387 + 71 5PX 0.05157 0.39826 -0.26403 0.08999 0.52262 + 72 5PY -0.06024 0.09033 0.28053 0.31193 0.14940 + 73 5PZ 0.66873 -0.36718 -0.57618 -0.43143 0.10664 + 74 6 H 1S -0.03793 -0.07712 0.03521 0.13521 -0.08008 + 75 2S 0.49486 -0.39493 1.38530 1.09810 -1.62540 + 76 3S 0.98992 -0.15723 -0.43994 0.49315 -0.13625 + 77 4PX -0.00690 -0.00614 -0.00971 -0.00263 0.01090 + 78 4PY -0.01112 0.00083 0.00955 -0.00330 -0.01245 + 79 4PZ -0.00211 0.01075 0.00150 0.01257 0.01235 + 80 5PX -0.69751 -0.20793 -0.26550 0.49813 -0.18329 + 81 5PY 0.07326 0.04140 -0.01320 -0.36215 -0.25941 + 82 5PZ 0.02376 0.28664 -0.41039 0.14373 0.45202 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.40606 0.40620 0.44209 0.47109 0.47491 + 1 1 N 1S -0.05804 0.00088 0.01752 -0.02447 -0.01906 + 2 2S 0.15836 0.00140 -0.05949 0.05094 0.01875 + 3 3S 0.33474 -0.17295 -0.08458 0.21310 0.46293 + 4 4S -1.93357 -0.30252 9.15822 10.98071 3.10922 + 5 5PX 0.03034 0.04138 -0.02170 -0.10082 -0.14904 + 6 5PY -0.29857 0.05513 0.16744 -0.06356 -0.00413 + 7 5PZ 0.00488 0.00105 0.07228 0.14931 0.10545 + 8 6PX -0.12448 0.06292 -0.32449 -0.38554 -0.69311 + 9 6PY 0.60296 0.26172 -0.22565 -0.03758 -0.00147 + 10 6PZ 0.02136 0.19418 0.24657 0.41335 0.54107 + 11 7PX -0.08479 0.27179 -0.25756 -0.84780 -1.49598 + 12 7PY 2.39817 0.86220 -2.55160 -1.71823 -0.52532 + 13 7PZ 0.81009 0.26670 0.48642 1.93015 0.81899 + 14 8D 0 0.01834 0.01855 -0.01255 0.01532 -0.00602 + 15 8D+1 0.00566 0.02128 0.00710 0.01203 0.01876 + 16 8D-1 -0.00476 -0.03510 0.01534 -0.01973 -0.00177 + 17 8D+2 0.04038 0.01283 -0.00531 0.00703 0.00075 + 18 8D-2 0.02273 -0.00866 0.03636 -0.00707 0.00318 + 19 9D 0 0.15109 -0.08381 -0.03815 -0.04658 0.01721 + 20 9D+1 -0.00682 -0.16086 -0.07218 -0.06795 -0.15870 + 21 9D-1 0.01556 0.13649 -0.17177 0.28907 -0.00444 + 22 9D+2 0.22901 -0.07859 -0.22293 0.04341 0.02497 + 23 9D-2 -0.09695 0.12736 -0.14505 0.03819 -0.06827 + 24 2 N 1S 0.05804 0.00088 -0.01752 0.02447 -0.01906 + 25 2S -0.15836 0.00140 0.05949 -0.05094 0.01875 + 26 3S -0.33474 -0.17295 0.08458 -0.21310 0.46293 + 27 4S 1.93357 -0.30252 -9.15822 -10.98071 3.10922 + 28 5PX 0.03034 -0.04138 -0.02170 -0.10082 0.14904 + 29 5PY -0.29857 -0.05513 0.16744 -0.06356 0.00413 + 30 5PZ -0.00488 0.00105 -0.07228 -0.14931 0.10545 + 31 6PX -0.12448 -0.06292 -0.32449 -0.38554 0.69311 + 32 6PY 0.60296 -0.26172 -0.22565 -0.03758 0.00147 + 33 6PZ -0.02136 0.19418 -0.24657 -0.41335 0.54107 + 34 7PX -0.08479 -0.27179 -0.25756 -0.84780 1.49598 + 35 7PY 2.39817 -0.86220 -2.55160 -1.71823 0.52532 + 36 7PZ -0.81009 0.26670 -0.48642 -1.93015 0.81899 + 37 8D 0 -0.01834 0.01855 0.01255 -0.01532 -0.00602 + 38 8D+1 0.00566 -0.02128 0.00710 0.01203 -0.01876 + 39 8D-1 -0.00476 0.03510 0.01534 -0.01973 0.00177 + 40 8D+2 -0.04038 0.01283 0.00531 -0.00703 0.00075 + 41 8D-2 -0.02273 -0.00866 -0.03636 0.00707 0.00318 + 42 9D 0 -0.15109 -0.08381 0.03815 0.04658 0.01721 + 43 9D+1 -0.00682 0.16086 -0.07218 -0.06795 0.15870 + 44 9D-1 0.01556 -0.13649 -0.17177 0.28907 0.00444 + 45 9D+2 -0.22901 -0.07859 0.22293 -0.04341 0.02497 + 46 9D-2 0.09695 0.12736 0.14505 -0.03819 -0.06827 + 47 3 H 1S -0.03083 -0.03929 -0.00573 -0.03461 -0.03496 + 48 2S -0.82829 -0.67587 -0.07989 -2.07726 -1.84183 + 49 3S -1.34921 -0.14572 0.39062 -0.25391 -0.57665 + 50 4PX 0.01557 0.01147 0.01321 0.00962 0.01423 + 51 4PY -0.01571 -0.00638 0.02304 -0.01059 0.00198 + 52 4PZ 0.01208 0.00890 0.00629 0.01543 0.01374 + 53 5PX 0.09369 0.46032 0.25446 0.17376 0.80020 + 54 5PY -0.30451 -0.97852 0.27153 -0.74719 0.47891 + 55 5PZ 0.15155 0.41966 -1.05225 -0.01156 -0.23460 + 56 4 H 1S -0.02283 0.04820 -0.04621 -0.03961 -0.04007 + 57 2S -1.14211 1.36270 -1.21593 -1.77954 -2.20810 + 58 3S -0.46005 0.13479 0.03238 -0.70614 -0.00918 + 59 4PX -0.01243 0.00133 -0.00359 -0.01725 -0.02415 + 60 4PY -0.02374 0.00463 0.00863 0.00217 -0.00207 + 61 4PZ -0.00890 -0.01837 -0.00631 -0.00509 -0.01944 + 62 5PX -0.61655 0.44658 -0.37367 0.49143 0.26513 + 63 5PY -0.61998 0.00816 -0.74156 0.33120 0.29759 + 64 5PZ -0.04742 -0.32352 -0.20606 -0.73540 -0.52405 + 65 5 H 1S 0.03083 -0.03929 0.00573 0.03461 -0.03496 + 66 2S 0.82829 -0.67587 0.07989 2.07726 -1.84183 + 67 3S 1.34921 -0.14572 -0.39062 0.25391 -0.57665 + 68 4PX 0.01557 -0.01147 0.01321 0.00962 -0.01423 + 69 4PY -0.01571 0.00638 0.02304 -0.01059 -0.00198 + 70 4PZ -0.01208 0.00890 -0.00629 -0.01543 0.01374 + 71 5PX 0.09369 -0.46032 0.25446 0.17376 -0.80020 + 72 5PY -0.30451 0.97852 0.27153 -0.74719 -0.47891 + 73 5PZ -0.15155 0.41966 1.05225 0.01156 -0.23460 + 74 6 H 1S 0.02283 0.04820 0.04621 0.03961 -0.04007 + 75 2S 1.14211 1.36270 1.21593 1.77954 -2.20810 + 76 3S 0.46005 0.13479 -0.03238 0.70614 -0.00918 + 77 4PX -0.01243 -0.00133 -0.00359 -0.01725 0.02415 + 78 4PY -0.02374 -0.00463 0.00863 0.00217 0.00207 + 79 4PZ 0.00890 -0.01837 0.00631 0.00509 -0.01944 + 80 5PX -0.61655 -0.44658 -0.37367 0.49143 -0.26513 + 81 5PY -0.61998 -0.00816 -0.74156 0.33120 -0.29759 + 82 5PZ 0.04742 -0.32352 0.20606 0.73540 -0.52405 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.49272 0.53599 0.54772 0.61109 0.62638 + 1 1 N 1S -0.01180 -0.02385 -0.00969 -0.01740 0.08781 + 2 2S 0.00839 -0.01092 0.01259 0.04882 0.00518 + 3 3S 0.34915 0.84284 0.30440 0.01766 -3.09584 + 4 4S -0.28636 1.72619 3.97583 1.31682 -2.42633 + 5 5PX 0.07701 -0.00819 -0.12711 -0.08057 0.03073 + 6 5PY -0.08257 0.04654 0.04194 -0.26350 -0.06997 + 7 5PZ 0.03761 0.08904 -0.02596 -0.06153 0.01367 + 8 6PX 0.10485 0.07504 -0.45824 -0.88928 0.51352 + 9 6PY -0.41759 0.25631 0.68159 -0.78698 -0.40550 + 10 6PZ 0.23997 0.29752 -0.15042 -0.42664 0.14439 + 11 7PX 1.88664 0.49784 -1.52364 -0.82722 0.64405 + 12 7PY -1.31792 0.51391 -0.65838 -1.69791 -0.43206 + 13 7PZ 0.51164 1.08778 -1.07049 -1.79532 0.60462 + 14 8D 0 0.00591 0.02120 -0.01992 -0.02111 0.00840 + 15 8D+1 -0.00368 0.00674 -0.00059 -0.00545 -0.00154 + 16 8D-1 -0.00840 0.01008 -0.00679 0.00629 -0.00080 + 17 8D+2 -0.03329 -0.00376 0.01511 0.00519 -0.00853 + 18 8D-2 -0.01499 0.00881 -0.00587 -0.00567 0.00308 + 19 9D 0 -0.01584 -0.00454 0.13983 0.09431 0.14462 + 20 9D+1 0.02208 -0.04147 -0.00507 0.02887 -0.02764 + 21 9D-1 0.02475 0.00539 0.13461 -0.31295 0.03473 + 22 9D+2 0.03203 0.01037 0.08635 0.30062 0.00426 + 23 9D-2 0.26269 -0.16416 0.01638 -0.00136 0.08817 + 24 2 N 1S -0.01180 -0.02385 0.00969 0.01740 0.08781 + 25 2S 0.00839 -0.01092 -0.01259 -0.04882 0.00518 + 26 3S 0.34915 0.84284 -0.30440 -0.01766 -3.09584 + 27 4S -0.28636 1.72619 -3.97583 -1.31682 -2.42633 + 28 5PX -0.07701 0.00819 -0.12711 -0.08057 -0.03073 + 29 5PY 0.08257 -0.04654 0.04194 -0.26350 0.06997 + 30 5PZ 0.03761 0.08904 0.02596 0.06153 0.01367 + 31 6PX -0.10485 -0.07504 -0.45824 -0.88928 -0.51352 + 32 6PY 0.41759 -0.25631 0.68159 -0.78698 0.40550 + 33 6PZ 0.23997 0.29752 0.15042 0.42664 0.14439 + 34 7PX -1.88664 -0.49784 -1.52364 -0.82722 -0.64405 + 35 7PY 1.31792 -0.51391 -0.65838 -1.69791 0.43206 + 36 7PZ 0.51164 1.08778 1.07049 1.79532 0.60462 + 37 8D 0 0.00591 0.02120 0.01992 0.02111 0.00840 + 38 8D+1 0.00368 -0.00674 -0.00059 -0.00545 0.00154 + 39 8D-1 0.00840 -0.01008 -0.00679 0.00629 0.00080 + 40 8D+2 -0.03329 -0.00376 -0.01511 -0.00519 -0.00853 + 41 8D-2 -0.01499 0.00881 0.00587 0.00567 0.00308 + 42 9D 0 -0.01584 -0.00454 -0.13983 -0.09431 0.14462 + 43 9D+1 -0.02208 0.04147 -0.00507 0.02887 0.02764 + 44 9D-1 -0.02475 -0.00539 0.13461 -0.31295 -0.03473 + 45 9D+2 0.03203 0.01037 -0.08635 -0.30062 0.00426 + 46 9D-2 0.26269 -0.16416 -0.01638 0.00136 0.08817 + 47 3 H 1S -0.02831 0.00835 -0.03055 0.01438 0.07679 + 48 2S -0.85478 -0.65859 -1.26843 3.73832 0.61616 + 49 3S -0.43746 -0.89747 0.99255 1.64283 -0.22051 + 50 4PX -0.00125 0.02646 -0.02104 -0.00121 0.00188 + 51 4PY 0.00050 0.00264 -0.00865 -0.00724 -0.00358 + 52 4PZ 0.00029 0.01986 -0.00092 -0.01696 0.01196 + 53 5PX -0.46637 -1.11539 1.53686 -0.41361 -0.24940 + 54 5PY 0.32207 0.20941 -0.12089 0.84981 -0.02550 + 55 5PZ 0.21830 -0.25502 0.57112 -1.57994 -0.88064 + 56 4 H 1S -0.03812 -0.01871 -0.03564 -0.00645 0.06213 + 57 2S 0.74500 -1.70180 -1.33174 -3.19910 3.43179 + 58 3S 0.55653 0.47864 -1.35351 -0.60907 1.00587 + 59 4PX 0.01858 -0.00297 -0.01830 -0.01759 0.01621 + 60 4PY 0.00489 -0.00366 -0.00768 -0.00126 -0.00280 + 61 4PZ 0.00882 0.01567 -0.02048 0.00883 0.00644 + 62 5PX 0.10543 -0.73544 0.17811 -1.08661 1.72641 + 63 5PY 1.38205 -0.52634 0.50590 0.87021 -0.43385 + 64 5PZ -0.36464 -1.44130 1.14063 -0.42053 -0.15798 + 65 5 H 1S -0.02831 0.00835 0.03055 -0.01438 0.07679 + 66 2S -0.85478 -0.65859 1.26843 -3.73832 0.61616 + 67 3S -0.43746 -0.89747 -0.99255 -1.64283 -0.22051 + 68 4PX 0.00125 -0.02646 -0.02104 -0.00121 -0.00188 + 69 4PY -0.00050 -0.00264 -0.00865 -0.00724 0.00358 + 70 4PZ 0.00029 0.01986 0.00092 0.01696 0.01196 + 71 5PX 0.46637 1.11539 1.53686 -0.41361 0.24940 + 72 5PY -0.32207 -0.20941 -0.12089 0.84981 0.02550 + 73 5PZ 0.21830 -0.25502 -0.57112 1.57994 -0.88064 + 74 6 H 1S -0.03812 -0.01871 0.03564 0.00645 0.06213 + 75 2S 0.74500 -1.70180 1.33174 3.19910 3.43179 + 76 3S 0.55653 0.47864 1.35351 0.60907 1.00587 + 77 4PX -0.01858 0.00297 -0.01830 -0.01759 -0.01621 + 78 4PY -0.00489 0.00366 -0.00768 -0.00126 0.00280 + 79 4PZ 0.00882 0.01567 0.02048 -0.00883 0.00644 + 80 5PX -0.10543 0.73544 0.17811 -1.08661 -1.72641 + 81 5PY -1.38205 0.52634 0.50590 0.87021 0.43385 + 82 5PZ -0.36464 -1.44130 -1.14063 0.42053 -0.15798 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.65731 0.66051 0.66427 0.68707 0.75578 + 1 1 N 1S 0.05389 0.01529 0.01065 0.00811 0.01752 + 2 2S -0.04863 0.00826 0.02253 0.02308 -0.02354 + 3 3S -1.78313 -1.11845 -0.69380 -0.64322 -0.37484 + 4 4S -4.95158 0.31027 -0.16435 -0.91568 4.21764 + 5 5PX -0.04012 0.10414 -0.10453 0.12903 0.08765 + 6 5PY 0.04764 -0.21065 -0.03349 0.00118 0.04906 + 7 5PZ -0.11927 0.02565 -0.12205 0.08014 0.15511 + 8 6PX -0.52621 1.21980 -1.23150 0.07827 -0.22499 + 9 6PY -1.28631 -2.12991 -0.19889 -0.09480 1.15767 + 10 6PZ -1.46851 0.45702 -1.51174 -0.16185 0.14773 + 11 7PX -0.59667 0.36834 -0.97939 -0.40068 -0.63080 + 12 7PY 1.48082 -1.18139 -0.48242 -0.34888 -0.66398 + 13 7PZ -0.54029 0.17863 -0.65743 -0.28514 -0.68837 + 14 8D 0 -0.01121 0.00713 -0.01021 -0.02020 -0.02143 + 15 8D+1 0.00222 0.00243 0.00002 -0.00310 0.00216 + 16 8D-1 -0.01146 -0.00752 -0.01192 -0.02758 -0.00888 + 17 8D+2 0.01250 -0.00906 -0.00001 0.01281 0.01948 + 18 8D-2 -0.00543 0.01583 0.00793 -0.00849 -0.02938 + 19 9D 0 -0.41288 -0.08773 -0.24423 -0.56744 -0.34775 + 20 9D+1 0.08373 -0.03181 -0.06831 -0.05286 0.20782 + 21 9D-1 0.05566 -0.01118 -0.08414 -0.28164 -0.04195 + 22 9D+2 -0.37266 -0.34554 0.02322 0.19757 0.63786 + 23 9D-2 -0.03030 0.00202 -0.18765 0.01246 -0.44717 + 24 2 N 1S -0.05389 -0.01529 0.01065 0.00811 -0.01752 + 25 2S 0.04863 -0.00826 0.02253 0.02308 0.02354 + 26 3S 1.78313 1.11845 -0.69380 -0.64322 0.37484 + 27 4S 4.95158 -0.31027 -0.16435 -0.91568 -4.21764 + 28 5PX -0.04012 0.10414 0.10453 -0.12903 0.08765 + 29 5PY 0.04764 -0.21065 0.03349 -0.00118 0.04906 + 30 5PZ 0.11927 -0.02565 -0.12205 0.08014 -0.15511 + 31 6PX -0.52621 1.21980 1.23150 -0.07827 -0.22499 + 32 6PY -1.28631 -2.12991 0.19889 0.09480 1.15767 + 33 6PZ 1.46851 -0.45702 -1.51174 -0.16185 -0.14773 + 34 7PX -0.59667 0.36834 0.97939 0.40068 -0.63080 + 35 7PY 1.48082 -1.18139 0.48242 0.34888 -0.66398 + 36 7PZ 0.54029 -0.17863 -0.65743 -0.28514 0.68837 + 37 8D 0 0.01121 -0.00713 -0.01021 -0.02020 0.02143 + 38 8D+1 0.00222 0.00243 -0.00002 0.00310 0.00216 + 39 8D-1 -0.01146 -0.00752 0.01192 0.02758 -0.00888 + 40 8D+2 -0.01250 0.00906 -0.00001 0.01281 -0.01948 + 41 8D-2 0.00543 -0.01583 0.00793 -0.00849 0.02938 + 42 9D 0 0.41288 0.08773 -0.24423 -0.56744 0.34775 + 43 9D+1 0.08373 -0.03181 0.06831 0.05286 0.20782 + 44 9D-1 0.05566 -0.01118 0.08414 0.28164 -0.04195 + 45 9D+2 0.37266 0.34554 0.02322 0.19757 -0.63786 + 46 9D-2 0.03030 -0.00202 -0.18765 0.01246 0.44717 + 47 3 H 1S 0.14498 0.02533 0.05893 -0.22467 -0.13433 + 48 2S 6.70453 -1.58571 6.46020 1.48439 -0.87016 + 49 3S 0.63755 0.33936 0.89467 0.00551 0.12162 + 50 4PX 0.00362 -0.01545 0.00520 0.00404 0.00483 + 51 4PY 0.01182 0.01070 -0.01711 -0.03202 -0.04394 + 52 4PZ -0.03109 0.01132 -0.01824 -0.06319 -0.04012 + 53 5PX -1.03545 0.98805 -1.15025 -0.33963 0.08165 + 54 5PY -2.54376 0.28401 -0.87008 0.19047 0.55238 + 55 5PZ -2.27545 0.19103 -2.94426 0.10835 0.58763 + 56 4 H 1S 0.06828 0.11046 -0.08609 0.13091 0.27440 + 57 2S -1.78631 5.85274 -6.07174 -0.10968 -1.87142 + 58 3S -0.56585 0.80497 -0.76829 0.23068 -0.35333 + 59 4PX -0.01434 0.01849 -0.01501 -0.04078 -0.07474 + 60 4PY 0.03009 -0.00333 -0.00449 0.02212 0.03917 + 61 4PZ 0.00032 -0.00692 0.00995 0.01083 -0.00058 + 62 5PX -0.38020 2.82744 -2.35430 0.47466 0.17835 + 63 5PY -0.38106 -0.63440 0.75158 -0.16623 -0.42868 + 64 5PZ -0.22711 1.16465 -1.30575 -0.27448 0.07123 + 65 5 H 1S -0.14498 -0.02533 0.05893 -0.22467 0.13433 + 66 2S -6.70453 1.58571 6.46020 1.48439 0.87016 + 67 3S -0.63755 -0.33936 0.89467 0.00551 -0.12162 + 68 4PX 0.00362 -0.01545 -0.00520 -0.00404 0.00483 + 69 4PY 0.01182 0.01070 0.01711 0.03202 -0.04394 + 70 4PZ 0.03109 -0.01132 -0.01824 -0.06319 0.04012 + 71 5PX -1.03545 0.98805 1.15025 0.33963 0.08165 + 72 5PY -2.54376 0.28401 0.87008 -0.19047 0.55238 + 73 5PZ 2.27545 -0.19103 -2.94426 0.10835 -0.58763 + 74 6 H 1S -0.06828 -0.11046 -0.08609 0.13091 -0.27440 + 75 2S 1.78631 -5.85274 -6.07174 -0.10968 1.87142 + 76 3S 0.56585 -0.80497 -0.76829 0.23068 0.35333 + 77 4PX -0.01434 0.01849 0.01501 0.04078 -0.07474 + 78 4PY 0.03009 -0.00333 0.00449 -0.02212 0.03917 + 79 4PZ -0.00032 0.00692 0.00995 0.01083 0.00058 + 80 5PX -0.38020 2.82744 2.35430 -0.47466 0.17835 + 81 5PY -0.38106 -0.63440 -0.75158 0.16623 -0.42868 + 82 5PZ 0.22711 -1.16465 -1.30575 -0.27448 -0.07123 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 0.81451 0.84948 0.91384 0.94394 0.96036 + 1 1 N 1S 0.01326 -0.00161 0.10164 0.00333 -0.04707 + 2 2S -0.03381 0.07109 -0.02761 0.06271 0.02188 + 3 3S -0.06699 -0.98099 -3.79240 -1.49791 1.56648 + 4 4S 7.69950 -2.46322 -4.07689 -1.24469 4.05897 + 5 5PX -0.01743 -0.05538 -0.03353 -0.07137 -0.05034 + 6 5PY 0.01226 0.03807 0.08417 -0.04737 -0.05786 + 7 5PZ -0.07940 0.00743 -0.01703 0.02035 -0.04502 + 8 6PX 0.12309 0.36821 -0.31197 0.46024 -0.40309 + 9 6PY 1.69308 0.10721 4.52780 0.43268 -2.42537 + 10 6PZ 0.31657 -0.09564 0.49154 0.52241 -0.34828 + 11 7PX 0.18472 0.15175 -0.31934 0.09331 0.20809 + 12 7PY -1.74029 0.07751 2.05322 0.51505 -1.00365 + 13 7PZ 0.39044 -0.29268 0.95798 -0.08490 0.21341 + 14 8D 0 0.01037 -0.00508 0.00471 0.02442 -0.00232 + 15 8D+1 0.00703 -0.01336 0.01543 -0.00435 -0.00957 + 16 8D-1 0.01337 -0.01099 0.01956 0.01026 -0.00973 + 17 8D+2 -0.00009 0.00271 0.00501 -0.00590 0.00568 + 18 8D-2 0.00372 0.00533 -0.00712 0.01272 0.00781 + 19 9D 0 0.68023 0.20779 1.27372 -0.58356 -0.10387 + 20 9D+1 0.84758 -0.39207 -0.34487 -0.65428 -0.14252 + 21 9D-1 0.15661 -0.52393 -0.10890 0.58109 0.13958 + 22 9D+2 0.40188 -0.65342 1.48459 -0.68003 -1.21290 + 23 9D-2 0.02502 0.00003 -0.29428 -0.11301 -0.78857 + 24 2 N 1S -0.01326 -0.00161 -0.10164 0.00333 0.04707 + 25 2S 0.03381 0.07109 0.02761 0.06271 -0.02188 + 26 3S 0.06699 -0.98099 3.79240 -1.49791 -1.56648 + 27 4S -7.69950 -2.46322 4.07689 -1.24469 -4.05897 + 28 5PX -0.01743 0.05538 -0.03353 0.07137 -0.05034 + 29 5PY 0.01226 -0.03807 0.08417 0.04737 -0.05786 + 30 5PZ 0.07940 0.00743 0.01703 0.02035 0.04502 + 31 6PX 0.12309 -0.36821 -0.31197 -0.46024 -0.40309 + 32 6PY 1.69308 -0.10721 4.52780 -0.43268 -2.42537 + 33 6PZ -0.31657 -0.09564 -0.49154 0.52241 0.34828 + 34 7PX 0.18472 -0.15175 -0.31934 -0.09331 0.20809 + 35 7PY -1.74029 -0.07751 2.05322 -0.51505 -1.00365 + 36 7PZ -0.39044 -0.29268 -0.95798 -0.08490 -0.21341 + 37 8D 0 -0.01037 -0.00508 -0.00471 0.02442 0.00232 + 38 8D+1 0.00703 0.01336 0.01543 0.00435 -0.00957 + 39 8D-1 0.01337 0.01099 0.01956 -0.01026 -0.00973 + 40 8D+2 0.00009 0.00271 -0.00501 -0.00590 -0.00568 + 41 8D-2 -0.00372 0.00533 0.00712 0.01272 -0.00781 + 42 9D 0 -0.68023 0.20779 -1.27372 -0.58356 0.10387 + 43 9D+1 0.84758 0.39207 -0.34487 0.65428 -0.14252 + 44 9D-1 0.15661 0.52393 -0.10890 -0.58109 0.13958 + 45 9D+2 -0.40188 -0.65342 -1.48459 -0.68003 1.21290 + 46 9D-2 -0.02502 0.00003 0.29428 -0.11301 0.78857 + 47 3 H 1S 0.19174 -0.19875 0.17351 -0.01190 -0.03860 + 48 2S -4.14320 0.71077 -2.19305 -0.44100 1.57989 + 49 3S -0.11562 0.21669 -0.50722 0.12885 -0.18686 + 50 4PX 0.02046 -0.02232 0.02462 -0.01158 -0.02205 + 51 4PY 0.01503 -0.03553 0.02245 0.02388 -0.00858 + 52 4PZ 0.07209 -0.03478 0.06254 0.00174 -0.00903 + 53 5PX 0.00666 0.58249 0.57348 0.66880 0.07827 + 54 5PY 1.04132 0.33905 0.58933 -0.74110 -0.52132 + 55 5PZ 0.73238 0.33176 0.09296 0.65803 -0.99568 + 56 4 H 1S 0.06793 -0.16126 0.13071 -0.17042 -0.11428 + 57 2S -0.92768 3.20471 -1.08881 3.18221 0.10327 + 58 3S 0.16672 0.16123 -0.34097 0.01840 0.23867 + 59 4PX -0.01040 0.06179 -0.03359 0.05484 0.04510 + 60 4PY -0.02084 -0.01065 -0.00516 -0.05717 0.02167 + 61 4PZ -0.02232 0.01552 -0.02455 0.00469 0.01706 + 62 5PX -0.30037 0.31798 -0.21649 0.93492 -0.26311 + 63 5PY 0.26215 -0.98571 -0.06756 -0.70056 -0.90383 + 64 5PZ 0.66838 0.42845 -0.23131 -0.07780 -0.04563 + 65 5 H 1S -0.19174 -0.19875 -0.17351 -0.01190 0.03860 + 66 2S 4.14320 0.71077 2.19305 -0.44100 -1.57989 + 67 3S 0.11562 0.21669 0.50722 0.12885 0.18686 + 68 4PX 0.02046 0.02232 0.02462 0.01158 -0.02205 + 69 4PY 0.01503 0.03553 0.02245 -0.02388 -0.00858 + 70 4PZ -0.07209 -0.03478 -0.06254 0.00174 0.00903 + 71 5PX 0.00666 -0.58249 0.57348 -0.66880 0.07827 + 72 5PY 1.04132 -0.33905 0.58933 0.74110 -0.52132 + 73 5PZ -0.73238 0.33176 -0.09296 0.65803 0.99568 + 74 6 H 1S -0.06793 -0.16126 -0.13071 -0.17042 0.11428 + 75 2S 0.92768 3.20471 1.08881 3.18221 -0.10327 + 76 3S -0.16672 0.16123 0.34097 0.01840 -0.23867 + 77 4PX -0.01040 -0.06179 -0.03359 -0.05484 0.04510 + 78 4PY -0.02084 0.01065 -0.00516 0.05717 0.02167 + 79 4PZ 0.02232 0.01552 0.02455 0.00469 -0.01706 + 80 5PX -0.30037 -0.31798 -0.21649 -0.93492 -0.26311 + 81 5PY 0.26215 0.98571 -0.06756 0.70056 -0.90383 + 82 5PZ -0.66838 0.42845 0.23131 -0.07780 0.04563 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 0.96195 1.08302 1.11727 1.20745 1.25358 + 1 1 N 1S -0.00021 0.01675 -0.00613 -0.00081 -0.00694 + 2 2S -0.02347 -0.10866 0.01244 0.05313 0.23129 + 3 3S 0.90425 0.07711 -0.12886 -0.19156 -1.35550 + 4 4S -0.79732 -0.78963 5.42129 -0.64683 -2.06555 + 5 5PX -0.07774 -0.18182 0.09565 -0.40854 -0.10773 + 6 5PY 0.09983 -0.16687 0.15753 0.07148 0.28495 + 7 5PZ 0.06021 0.07208 -0.23298 -0.20858 0.24732 + 8 6PX -0.42175 -0.44254 0.28305 1.68729 -0.13437 + 9 6PY -0.46245 0.09990 -0.03656 -0.17378 -0.59022 + 10 6PZ 0.00909 0.24467 -0.40027 0.53776 -0.44552 + 11 7PX 0.10104 0.55910 -0.14724 0.78730 0.99862 + 12 7PY -0.30268 -0.17956 -0.58911 -0.14001 -0.19564 + 13 7PZ 0.14778 0.14464 0.96903 0.09900 -0.41818 + 14 8D 0 -0.01207 0.01606 -0.00442 0.09270 -0.04536 + 15 8D+1 0.00332 0.02114 -0.00566 -0.02138 -0.06895 + 16 8D-1 -0.01315 0.03476 -0.04020 0.05679 -0.07955 + 17 8D+2 -0.01892 0.00780 -0.03115 -0.08080 -0.00431 + 18 8D-2 -0.00756 -0.04408 0.01286 0.06056 -0.00059 + 19 9D 0 0.32339 -0.11541 -0.15853 -0.18523 0.07334 + 20 9D+1 -0.91071 0.07917 -0.20771 0.32461 0.75333 + 21 9D-1 0.09706 -0.03598 2.08513 -0.26880 0.27346 + 22 9D+2 0.79377 -0.03188 0.23270 0.28556 0.04559 + 23 9D-2 0.27732 2.01020 0.04550 -0.52524 0.89305 + 24 2 N 1S -0.00021 0.01675 0.00613 -0.00081 -0.00694 + 25 2S -0.02347 -0.10866 -0.01244 0.05313 0.23129 + 26 3S 0.90425 0.07711 0.12886 -0.19156 -1.35550 + 27 4S -0.79732 -0.78963 -5.42129 -0.64683 -2.06555 + 28 5PX 0.07774 0.18182 0.09565 0.40854 0.10773 + 29 5PY -0.09983 0.16687 0.15753 -0.07148 -0.28495 + 30 5PZ 0.06021 0.07208 0.23298 -0.20858 0.24732 + 31 6PX 0.42175 0.44254 0.28305 -1.68729 0.13437 + 32 6PY 0.46245 -0.09990 -0.03656 0.17378 0.59022 + 33 6PZ 0.00909 0.24467 0.40027 0.53776 -0.44552 + 34 7PX -0.10104 -0.55910 -0.14724 -0.78730 -0.99862 + 35 7PY 0.30268 0.17956 -0.58911 0.14001 0.19564 + 36 7PZ 0.14778 0.14464 -0.96903 0.09900 -0.41818 + 37 8D 0 -0.01207 0.01606 0.00442 0.09270 -0.04536 + 38 8D+1 -0.00332 -0.02114 -0.00566 0.02138 0.06895 + 39 8D-1 0.01315 -0.03476 -0.04020 -0.05679 0.07955 + 40 8D+2 -0.01892 0.00780 0.03115 -0.08080 -0.00431 + 41 8D-2 -0.00756 -0.04408 -0.01286 0.06056 -0.00059 + 42 9D 0 0.32339 -0.11541 0.15853 -0.18523 0.07334 + 43 9D+1 0.91071 -0.07917 -0.20771 -0.32461 -0.75333 + 44 9D-1 -0.09706 0.03598 2.08513 0.26880 -0.27346 + 45 9D+2 0.79377 -0.03188 -0.23270 0.28556 0.04559 + 46 9D-2 0.27732 2.01020 -0.04550 -0.52524 0.89305 + 47 3 H 1S -0.13071 0.29288 -0.02203 0.18610 -0.53554 + 48 2S 0.98412 -2.34207 -3.46443 -1.59787 1.58605 + 49 3S -0.06162 -0.10049 -0.45598 -0.00737 0.21013 + 50 4PX -0.01995 0.00903 0.00731 -0.01548 -0.06621 + 51 4PY -0.01487 0.03740 0.00263 0.07869 -0.07444 + 52 4PZ -0.03715 0.08584 0.01466 0.15367 -0.28098 + 53 5PX 0.20461 0.02929 0.67156 -0.22620 -0.43655 + 54 5PY 0.16077 0.07692 -0.35330 0.39502 -0.23067 + 55 5PZ -0.35820 1.17133 0.85547 0.73502 -0.03654 + 56 4 H 1S -0.09261 0.13587 -0.08157 -0.37679 -0.31116 + 57 2S -0.57090 2.96170 1.62695 2.56684 2.07725 + 58 3S 0.23240 0.31335 -0.16982 0.12073 0.14605 + 59 4PX 0.03301 -0.02077 0.03522 0.29381 0.13465 + 60 4PY 0.00562 0.03886 0.00964 -0.16014 -0.01146 + 61 4PZ 0.01390 -0.00354 0.00407 0.02541 0.06213 + 62 5PX -0.21853 0.96185 1.29952 0.72449 0.28943 + 63 5PY 0.91285 0.14039 -0.13975 -0.06044 0.34489 + 64 5PZ -0.64807 0.61145 -0.04880 0.24882 0.45722 + 65 5 H 1S -0.13071 0.29288 0.02203 0.18610 -0.53554 + 66 2S 0.98412 -2.34207 3.46443 -1.59787 1.58605 + 67 3S -0.06162 -0.10049 0.45598 -0.00737 0.21013 + 68 4PX 0.01995 -0.00903 0.00731 0.01548 0.06621 + 69 4PY 0.01487 -0.03740 0.00263 -0.07869 0.07444 + 70 4PZ -0.03715 0.08584 -0.01466 0.15367 -0.28098 + 71 5PX -0.20461 -0.02929 0.67156 0.22620 0.43655 + 72 5PY -0.16077 -0.07692 -0.35330 -0.39502 0.23067 + 73 5PZ -0.35820 1.17133 -0.85547 0.73502 -0.03654 + 74 6 H 1S -0.09261 0.13587 0.08157 -0.37679 -0.31116 + 75 2S -0.57090 2.96170 -1.62695 2.56684 2.07725 + 76 3S 0.23240 0.31335 0.16982 0.12073 0.14605 + 77 4PX -0.03301 0.02077 0.03522 -0.29381 -0.13465 + 78 4PY -0.00562 -0.03886 0.00964 0.16014 0.01146 + 79 4PZ 0.01390 -0.00354 -0.00407 0.02541 0.06213 + 80 5PX 0.21853 -0.96185 1.29952 -0.72449 -0.28943 + 81 5PY -0.91285 -0.14039 -0.13975 0.06044 -0.34489 + 82 5PZ -0.64807 0.61145 0.04880 0.24882 0.45722 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 1.26603 1.43456 1.46407 1.46807 1.79689 + 1 1 N 1S -0.01431 -0.03331 0.01660 0.02210 0.00116 + 2 2S -0.20183 -0.01106 -0.15912 0.06918 -0.21588 + 3 3S 2.55524 1.50191 0.05254 -1.50022 -1.36314 + 4 4S 7.89023 4.27256 -1.02549 -3.85255 -0.24039 + 5 5PX 0.13348 0.07907 -0.33370 -0.60639 0.06356 + 6 5PY -0.35234 0.43799 -0.22941 -0.21206 0.47786 + 7 5PZ -0.27208 -0.43928 0.55922 -0.08399 0.15179 + 8 6PX -0.30307 0.09481 1.31175 2.11488 -0.02397 + 9 6PY -0.13033 -2.91235 0.34798 2.03729 -0.97482 + 10 6PZ 0.89094 2.33520 -1.62442 1.09971 -1.15281 + 11 7PX -0.26310 0.20800 -0.34767 1.06321 -0.31391 + 12 7PY -1.35096 -1.86868 0.36351 1.17845 -0.56639 + 13 7PZ 1.00551 -0.14295 -0.53624 0.94825 -0.32277 + 14 8D 0 0.06830 0.04186 -0.01482 0.08940 0.16059 + 15 8D+1 0.06538 0.00663 0.01464 -0.01270 0.05162 + 16 8D-1 0.05329 0.05053 -0.01629 0.04169 0.08573 + 17 8D+2 0.08955 -0.08681 -0.02100 -0.04418 0.18899 + 18 8D-2 -0.04502 0.01924 0.00070 0.05165 0.02230 + 19 9D 0 -0.55151 -0.33209 -0.05633 -0.16278 -0.72526 + 20 9D+1 -0.34409 -0.00975 0.01846 0.10562 -0.44018 + 21 9D-1 -0.02234 -1.61084 -0.13028 0.14726 -0.31639 + 22 9D+2 -0.69962 -0.04178 -0.13279 0.64353 -0.79332 + 23 9D-2 0.00276 -0.12666 -1.16907 -0.10656 -0.53943 + 24 2 N 1S 0.01431 0.03331 0.01660 -0.02210 0.00116 + 25 2S 0.20183 0.01106 -0.15912 -0.06918 -0.21588 + 26 3S -2.55524 -1.50191 0.05254 1.50022 -1.36314 + 27 4S -7.89023 -4.27256 -1.02549 3.85255 -0.24039 + 28 5PX 0.13348 0.07907 0.33370 -0.60639 -0.06356 + 29 5PY -0.35234 0.43799 0.22941 -0.21206 -0.47786 + 30 5PZ 0.27208 0.43928 0.55922 0.08399 0.15179 + 31 6PX -0.30307 0.09481 -1.31175 2.11488 0.02397 + 32 6PY -0.13033 -2.91235 -0.34798 2.03729 0.97482 + 33 6PZ -0.89094 -2.33520 -1.62442 -1.09971 -1.15281 + 34 7PX -0.26310 0.20800 0.34767 1.06321 0.31391 + 35 7PY -1.35096 -1.86868 -0.36351 1.17845 0.56639 + 36 7PZ -1.00551 0.14295 -0.53624 -0.94825 -0.32277 + 37 8D 0 -0.06830 -0.04186 -0.01482 -0.08940 0.16059 + 38 8D+1 0.06538 0.00663 -0.01464 -0.01270 -0.05162 + 39 8D-1 0.05329 0.05053 0.01629 0.04169 -0.08573 + 40 8D+2 -0.08955 0.08681 -0.02100 0.04418 0.18899 + 41 8D-2 0.04502 -0.01924 0.00070 -0.05165 0.02230 + 42 9D 0 0.55151 0.33209 -0.05633 0.16278 -0.72526 + 43 9D+1 -0.34409 -0.00975 -0.01846 0.10562 0.44018 + 44 9D-1 -0.02234 -1.61084 0.13028 0.14726 0.31639 + 45 9D+2 0.69962 0.04178 -0.13279 -0.64353 -0.79332 + 46 9D-2 -0.00276 0.12666 -1.16907 0.10656 -0.53943 + 47 3 H 1S 0.44472 0.11947 0.18273 0.04700 0.77129 + 48 2S -2.52799 -0.51018 2.94968 -4.61808 2.07056 + 49 3S -0.18308 0.26159 0.38237 -0.91059 0.25356 + 50 4PX 0.09388 0.04262 0.00265 0.01718 -0.06124 + 51 4PY 0.07210 0.09250 -0.04239 0.06340 -0.23263 + 52 4PZ 0.26704 0.14668 -0.05953 0.15575 0.05291 + 53 5PX 0.21938 0.12576 -0.37395 0.17362 0.04854 + 54 5PY -0.22775 1.07146 -0.49796 0.78522 -0.06607 + 55 5PZ 0.51528 -0.29644 -0.67531 1.69857 -0.64124 + 56 4 H 1S 0.42584 -0.13851 0.25169 -0.19763 0.23054 + 57 2S -1.67514 1.27023 -1.78974 4.76830 -1.30481 + 58 3S -0.15305 0.34651 -0.19767 0.78947 -0.18489 + 59 4PX -0.18357 0.15324 0.01918 0.29398 -0.10189 + 60 4PY 0.00587 0.04561 0.02583 -0.03807 -0.35808 + 61 4PZ -0.08735 0.00133 -0.00617 0.07117 -0.11938 + 62 5PX -0.22026 0.55980 -1.13463 1.27740 -0.46511 + 63 5PY -0.05891 -0.02998 -0.24910 -0.78275 0.36023 + 64 5PZ -0.44550 0.00262 0.07269 0.34568 -0.05373 + 65 5 H 1S -0.44472 -0.11947 0.18273 -0.04700 0.77129 + 66 2S 2.52799 0.51018 2.94968 4.61808 2.07056 + 67 3S 0.18308 -0.26159 0.38237 0.91059 0.25356 + 68 4PX 0.09388 0.04262 -0.00265 0.01718 0.06124 + 69 4PY 0.07210 0.09250 0.04239 0.06340 0.23263 + 70 4PZ -0.26704 -0.14668 -0.05953 -0.15575 0.05291 + 71 5PX 0.21938 0.12576 0.37395 0.17362 -0.04854 + 72 5PY -0.22775 1.07146 0.49796 0.78522 0.06607 + 73 5PZ -0.51528 0.29644 -0.67531 -1.69857 -0.64124 + 74 6 H 1S -0.42584 0.13851 0.25169 0.19763 0.23054 + 75 2S 1.67514 -1.27023 -1.78974 -4.76830 -1.30481 + 76 3S 0.15305 -0.34651 -0.19767 -0.78947 -0.18489 + 77 4PX -0.18357 0.15324 -0.01918 0.29398 0.10189 + 78 4PY 0.00587 0.04561 -0.02583 -0.03807 0.35808 + 79 4PZ 0.08735 -0.00133 -0.00617 -0.07117 -0.11938 + 80 5PX -0.22026 0.55980 1.13463 1.27740 0.46511 + 81 5PY -0.05891 -0.02998 0.24910 -0.78275 -0.36023 + 82 5PZ 0.44550 -0.00262 0.07269 -0.34568 -0.05373 + 56 57 58 59 60 + V V V V V + Eigenvalues -- 1.81551 1.83197 1.97316 2.05390 2.08077 + 1 1 N 1S 0.02993 -0.00464 0.00418 0.00043 0.01485 + 2 2S 0.14074 -0.27907 -0.05734 -0.19764 0.37411 + 3 3S -3.93582 -0.27292 -0.31175 0.45000 -0.75500 + 4 4S 1.57681 0.03147 0.62421 2.73608 -0.29375 + 5 5PX 0.30998 -0.23425 0.01562 -0.04115 0.08264 + 6 5PY -0.42822 0.19765 -0.03299 0.06310 -0.09844 + 7 5PZ -0.19551 -0.19243 -0.10993 -0.07336 0.07493 + 8 6PX -1.58039 1.71057 -0.03774 0.63452 -0.99916 + 9 6PY 7.97477 -0.14641 1.45168 1.02356 -0.15946 + 10 6PZ 1.25018 1.42590 0.59493 0.48257 -1.61473 + 11 7PX -0.47161 0.73140 0.31621 -0.04859 -0.13870 + 12 7PY 0.67119 0.07954 0.01751 -0.85867 -0.23932 + 13 7PZ 0.13780 0.56011 0.63832 0.00610 -0.09921 + 14 8D 0 0.05332 -0.04678 -0.13691 0.00004 0.02807 + 15 8D+1 -0.06916 0.03524 -0.05071 -0.11447 -0.03781 + 16 8D-1 -0.00165 -0.08948 -0.01432 0.00426 0.28936 + 17 8D+2 -0.05121 0.15321 0.08148 0.04003 -0.04545 + 18 8D-2 0.09144 -0.01562 0.01077 -0.09911 0.04084 + 19 9D 0 0.97915 0.23135 0.94642 0.15549 -0.11662 + 20 9D+1 0.51766 -0.23155 0.24034 0.50391 0.16084 + 21 9D-1 -0.33510 0.43314 -0.12371 0.07432 -0.71664 + 22 9D+2 2.50119 -0.87668 -0.09096 0.17693 0.40889 + 23 9D-2 -0.33212 0.12851 0.00384 0.16025 -0.60246 + 24 2 N 1S -0.02993 -0.00464 -0.00418 -0.00043 0.01485 + 25 2S -0.14074 -0.27907 0.05734 0.19764 0.37411 + 26 3S 3.93582 -0.27292 0.31175 -0.45000 -0.75500 + 27 4S -1.57681 0.03147 -0.62421 -2.73608 -0.29375 + 28 5PX 0.30998 0.23425 0.01562 -0.04115 -0.08264 + 29 5PY -0.42822 -0.19765 -0.03299 0.06310 0.09844 + 30 5PZ 0.19551 -0.19243 0.10993 0.07336 0.07493 + 31 6PX -1.58039 -1.71057 -0.03774 0.63452 0.99916 + 32 6PY 7.97477 0.14641 1.45168 1.02356 0.15946 + 33 6PZ -1.25018 1.42590 -0.59493 -0.48257 -1.61473 + 34 7PX -0.47161 -0.73140 0.31621 -0.04859 0.13870 + 35 7PY 0.67119 -0.07954 0.01751 -0.85867 0.23932 + 36 7PZ -0.13780 0.56011 -0.63832 -0.00610 -0.09921 + 37 8D 0 -0.05332 -0.04678 0.13691 -0.00004 0.02807 + 38 8D+1 -0.06916 -0.03524 -0.05071 -0.11447 0.03781 + 39 8D-1 -0.00165 0.08948 -0.01432 0.00426 -0.28936 + 40 8D+2 0.05121 0.15321 -0.08148 -0.04003 -0.04545 + 41 8D-2 -0.09144 -0.01562 -0.01077 0.09911 0.04084 + 42 9D 0 -0.97915 0.23135 -0.94642 -0.15549 -0.11662 + 43 9D+1 0.51766 0.23155 0.24034 0.50391 -0.16084 + 44 9D-1 -0.33510 -0.43314 -0.12371 0.07432 0.71664 + 45 9D+2 -2.50119 -0.87668 0.09096 -0.17693 0.40889 + 46 9D-2 0.33212 0.12851 -0.00384 -0.16025 -0.60246 + 47 3 H 1S -0.51939 -0.45039 -0.47245 -0.22296 0.61493 + 48 2S -3.18711 -2.67530 -0.56928 -2.62882 3.35449 + 49 3S -0.33205 -0.43713 -0.35754 0.17730 0.06080 + 50 4PX -0.14490 0.40166 0.36843 -0.67251 0.34765 + 51 4PY 0.09044 -0.19836 0.01094 -0.12638 0.05006 + 52 4PZ -0.00721 0.09041 -0.05106 0.25585 -0.22907 + 53 5PX 0.28565 0.04331 -0.46923 0.40027 -0.75119 + 54 5PY 0.80691 0.28582 0.16527 0.69756 -0.07878 + 55 5PZ 0.96497 0.86401 -0.09127 0.80719 -1.32851 + 56 4 H 1S -1.03768 0.81799 0.21395 0.05558 -0.53191 + 57 2S -3.91064 2.80517 -1.07062 0.49437 -2.76794 + 58 3S -0.51071 0.41350 0.21416 -0.01157 0.03347 + 59 4PX 0.06718 0.00219 -0.17444 -0.18164 -0.14336 + 60 4PY 0.14033 0.04403 -0.18402 -0.40625 -0.10232 + 61 4PZ 0.07572 0.26717 0.67573 0.18746 0.56570 + 62 5PX -1.20722 0.77561 -0.68743 0.26587 -0.93770 + 63 5PY 0.27614 -0.41909 0.19640 0.27963 0.15559 + 64 5PZ -0.16733 -0.04088 -0.48471 0.41626 -0.66509 + 65 5 H 1S 0.51939 -0.45039 0.47245 0.22296 0.61493 + 66 2S 3.18711 -2.67530 0.56928 2.62882 3.35449 + 67 3S 0.33205 -0.43713 0.35754 -0.17730 0.06080 + 68 4PX -0.14490 -0.40166 0.36843 -0.67251 -0.34765 + 69 4PY 0.09044 0.19836 0.01094 -0.12638 -0.05006 + 70 4PZ 0.00721 0.09041 0.05106 -0.25585 -0.22907 + 71 5PX 0.28565 -0.04331 -0.46923 0.40027 0.75119 + 72 5PY 0.80691 -0.28582 0.16527 0.69756 0.07878 + 73 5PZ -0.96497 0.86401 0.09127 -0.80719 -1.32851 + 74 6 H 1S 1.03768 0.81799 -0.21395 -0.05558 -0.53191 + 75 2S 3.91064 2.80517 1.07062 -0.49437 -2.76794 + 76 3S 0.51071 0.41350 -0.21416 0.01157 0.03347 + 77 4PX 0.06718 -0.00219 -0.17444 -0.18164 0.14336 + 78 4PY 0.14033 -0.04403 -0.18402 -0.40625 0.10232 + 79 4PZ -0.07572 0.26717 -0.67573 -0.18746 0.56570 + 80 5PX -1.20722 -0.77561 -0.68743 0.26587 0.93770 + 81 5PY 0.27614 0.41909 0.19640 0.27963 -0.15559 + 82 5PZ 0.16733 -0.04088 0.48471 -0.41626 -0.66509 + 61 62 63 64 65 + V V V V V + Eigenvalues -- 2.14893 2.18717 2.19918 2.24357 2.31434 + 1 1 N 1S 0.00332 0.04216 -0.01839 -0.04987 0.00010 + 2 2S 0.26660 1.05287 -0.25682 -0.99810 0.48500 + 3 3S -0.69203 -3.35067 1.66914 3.23604 -0.32061 + 4 4S -2.34030 -1.75981 1.62626 1.59703 0.04301 + 5 5PX 0.03621 -0.02556 -0.12802 -0.04207 0.17395 + 6 5PY 0.04672 -0.11249 0.06377 0.13250 -0.16398 + 7 5PZ 0.01611 -0.08252 -0.00421 -0.01125 0.27959 + 8 6PX -0.54036 0.04233 -1.12792 -0.81272 0.62631 + 9 6PY -1.02237 -0.18416 -1.20142 0.20556 0.50631 + 10 6PZ 0.82006 0.19439 -1.47814 -0.00603 -0.33772 + 11 7PX -0.07618 0.12333 -0.30501 -0.10343 0.12352 + 12 7PY 0.37247 -0.13915 -0.41119 -0.03380 0.01853 + 13 7PZ -0.30375 -0.04830 -0.53201 0.03947 0.01110 + 14 8D 0 -0.04871 0.07488 0.21231 0.11799 -0.14761 + 15 8D+1 0.01057 0.02297 -0.01255 -0.22369 -0.17562 + 16 8D-1 0.16771 0.12252 0.04608 0.13198 -0.18293 + 17 8D+2 0.01184 -0.06395 -0.09785 -0.01283 0.11344 + 18 8D-2 0.04567 -0.08420 0.39918 -0.08059 0.04666 + 19 9D 0 -0.02345 -0.23415 -1.27262 -0.22253 0.27325 + 20 9D+1 -0.01151 -0.11836 -0.06891 1.22241 0.71990 + 21 9D-1 -1.90461 0.17651 -0.12304 -0.06919 0.14424 + 22 9D+2 0.03262 -0.01130 0.02780 0.26084 0.00312 + 23 9D-2 -0.48044 1.06651 -0.87486 0.68664 -0.48258 + 24 2 N 1S -0.00332 0.04216 0.01839 -0.04987 0.00010 + 25 2S -0.26660 1.05287 0.25682 -0.99810 0.48500 + 26 3S 0.69203 -3.35067 -1.66914 3.23604 -0.32061 + 27 4S 2.34030 -1.75981 -1.62626 1.59703 0.04301 + 28 5PX 0.03621 0.02556 -0.12802 0.04207 -0.17395 + 29 5PY 0.04672 0.11249 0.06377 -0.13250 0.16398 + 30 5PZ -0.01611 -0.08252 0.00421 -0.01125 0.27959 + 31 6PX -0.54036 -0.04233 -1.12792 0.81272 -0.62631 + 32 6PY -1.02237 0.18416 -1.20142 -0.20556 -0.50631 + 33 6PZ -0.82006 0.19439 1.47814 -0.00603 -0.33772 + 34 7PX -0.07618 -0.12333 -0.30501 0.10343 -0.12352 + 35 7PY 0.37247 0.13915 -0.41119 0.03380 -0.01853 + 36 7PZ 0.30375 -0.04830 0.53201 0.03947 0.01110 + 37 8D 0 0.04871 0.07488 -0.21231 0.11799 -0.14761 + 38 8D+1 0.01057 -0.02297 -0.01255 0.22369 0.17562 + 39 8D-1 0.16771 -0.12252 0.04608 -0.13198 0.18293 + 40 8D+2 -0.01184 -0.06395 0.09785 -0.01283 0.11344 + 41 8D-2 -0.04567 -0.08420 -0.39918 -0.08059 0.04666 + 42 9D 0 0.02345 -0.23415 1.27262 -0.22253 0.27325 + 43 9D+1 -0.01151 0.11836 -0.06891 -1.22241 -0.71990 + 44 9D-1 -1.90461 -0.17651 -0.12304 0.06919 -0.14424 + 45 9D+2 -0.03262 -0.01130 -0.02780 0.26084 0.00312 + 46 9D-2 0.48044 1.06651 0.87486 0.68664 -0.48258 + 47 3 H 1S 0.31018 0.19725 0.91507 -0.26479 -0.25174 + 48 2S 2.60726 0.06871 1.69961 -1.56198 0.49326 + 49 3S 0.16684 0.08179 0.16960 -0.15839 0.10363 + 50 4PX -0.03040 -0.13871 0.09349 -0.41308 -0.25345 + 51 4PY 0.83869 -0.63263 -0.26925 -0.15236 0.00998 + 52 4PZ -0.27366 0.13086 -0.08933 0.22517 0.48888 + 53 5PX -0.19863 0.16206 -0.19864 -0.31033 -0.24210 + 54 5PY -0.23186 0.06883 -0.03739 0.31403 -0.24686 + 55 5PZ -0.88759 0.19774 -0.28788 0.62636 -0.51224 + 56 4 H 1S -0.16753 0.24443 -0.80065 -0.57596 0.05460 + 57 2S -0.56129 3.60564 -1.58872 -1.80979 -0.49310 + 58 3S -0.03064 0.29225 -0.13872 -0.15331 -0.07650 + 59 4PX -0.07187 0.15701 -0.35440 -0.16688 0.01714 + 60 4PY -0.36474 0.35766 -0.14605 0.36984 -0.44163 + 61 4PZ -0.05008 -0.02066 0.09450 0.40127 0.36128 + 62 5PX -0.29850 1.41123 -0.22831 -0.49948 -0.29929 + 63 5PY -0.06007 -0.50289 -0.38456 0.29324 0.04222 + 64 5PZ 0.02443 0.31437 -0.21508 0.18222 0.04128 + 65 5 H 1S -0.31018 0.19725 -0.91507 -0.26479 -0.25174 + 66 2S -2.60726 0.06871 -1.69961 -1.56198 0.49326 + 67 3S -0.16684 0.08179 -0.16960 -0.15839 0.10363 + 68 4PX -0.03040 0.13871 0.09349 0.41308 0.25345 + 69 4PY 0.83869 0.63263 -0.26925 0.15236 -0.00998 + 70 4PZ 0.27366 0.13086 0.08933 0.22517 0.48888 + 71 5PX -0.19863 -0.16206 -0.19864 0.31033 0.24210 + 72 5PY -0.23186 -0.06883 -0.03739 -0.31403 0.24686 + 73 5PZ 0.88759 0.19774 0.28788 0.62636 -0.51224 + 74 6 H 1S 0.16753 0.24443 0.80065 -0.57596 0.05460 + 75 2S 0.56129 3.60564 1.58872 -1.80979 -0.49310 + 76 3S 0.03064 0.29225 0.13872 -0.15331 -0.07650 + 77 4PX -0.07187 -0.15701 -0.35440 0.16688 -0.01714 + 78 4PY -0.36474 -0.35766 -0.14605 -0.36984 0.44163 + 79 4PZ 0.05008 -0.02066 -0.09450 0.40127 0.36128 + 80 5PX -0.29850 -1.41123 -0.22831 0.49948 0.29929 + 81 5PY -0.06007 0.50289 -0.38456 -0.29324 -0.04222 + 82 5PZ -0.02443 0.31437 0.21508 0.18222 0.04128 + 66 67 68 69 70 + V V V V V + Eigenvalues -- 2.33976 2.40754 2.44088 2.45208 2.50214 + 1 1 N 1S -0.00274 -0.04256 0.01261 0.01969 -0.03254 + 2 2S -0.59450 -0.61970 0.45871 0.05339 0.13614 + 3 3S 0.11410 2.82526 -0.77509 -1.26265 1.15099 + 4 4S 1.81952 0.89941 -0.08115 -1.05677 3.78567 + 5 5PX 0.10279 0.03643 -0.53179 -0.01257 0.02887 + 6 5PY -0.13690 -0.58805 0.00702 -0.09434 0.12319 + 7 5PZ -0.15999 -0.21566 -0.27233 -0.13082 0.33071 + 8 6PX -0.43092 -0.06576 1.96838 1.59915 0.05043 + 9 6PY 3.03712 1.39879 0.12460 -0.31065 -0.41822 + 10 6PZ 1.32131 0.63717 0.32752 0.37053 0.25752 + 11 7PX 0.02615 -0.12617 0.02421 0.40114 0.07557 + 12 7PY 0.05801 0.30709 0.03214 -0.02608 -0.68165 + 13 7PZ 0.48930 -0.01532 0.08616 -0.01467 0.45748 + 14 8D 0 -0.14284 0.17055 -0.02369 -0.25768 -0.21313 + 15 8D+1 0.17942 0.04705 -0.12533 -0.01083 -0.25442 + 16 8D-1 -0.08061 -0.07625 -0.03198 0.47698 -0.11053 + 17 8D+2 0.05096 0.18210 -0.08571 0.30456 0.09551 + 18 8D-2 0.13830 0.10062 0.13014 -0.08177 0.44715 + 19 9D 0 0.59179 0.14056 0.28308 0.44877 0.08361 + 20 9D+1 -0.37392 0.07553 0.31587 0.25415 0.14618 + 21 9D-1 0.31713 0.36663 -0.01525 -0.46037 0.31017 + 22 9D+2 0.40961 0.22171 -0.17807 -0.52942 -0.25508 + 23 9D-2 -0.54140 -0.51170 -0.95672 0.05690 -0.41763 + 24 2 N 1S 0.00274 -0.04256 0.01261 0.01969 0.03254 + 25 2S 0.59450 -0.61970 0.45871 0.05339 -0.13614 + 26 3S -0.11410 2.82526 -0.77509 -1.26265 -1.15099 + 27 4S -1.81952 0.89941 -0.08115 -1.05677 -3.78567 + 28 5PX 0.10279 -0.03643 0.53179 0.01257 0.02887 + 29 5PY -0.13690 0.58805 -0.00702 0.09434 0.12319 + 30 5PZ 0.15999 -0.21566 -0.27233 -0.13082 -0.33071 + 31 6PX -0.43092 0.06576 -1.96838 -1.59915 0.05043 + 32 6PY 3.03712 -1.39879 -0.12460 0.31065 -0.41822 + 33 6PZ -1.32131 0.63717 0.32752 0.37053 -0.25752 + 34 7PX 0.02615 0.12617 -0.02421 -0.40114 0.07557 + 35 7PY 0.05801 -0.30709 -0.03214 0.02608 -0.68165 + 36 7PZ -0.48930 -0.01532 0.08616 -0.01467 -0.45748 + 37 8D 0 0.14284 0.17055 -0.02369 -0.25768 0.21313 + 38 8D+1 0.17942 -0.04705 0.12533 0.01083 -0.25442 + 39 8D-1 -0.08061 0.07625 0.03198 -0.47698 -0.11053 + 40 8D+2 -0.05096 0.18210 -0.08571 0.30456 -0.09551 + 41 8D-2 -0.13830 0.10062 0.13014 -0.08177 -0.44715 + 42 9D 0 -0.59179 0.14056 0.28308 0.44877 -0.08361 + 43 9D+1 -0.37392 -0.07553 -0.31587 -0.25415 0.14618 + 44 9D-1 0.31713 -0.36663 0.01525 0.46037 0.31017 + 45 9D+2 -0.40961 0.22171 -0.17807 -0.52942 0.25508 + 46 9D-2 0.54140 -0.51170 -0.95672 0.05690 0.41763 + 47 3 H 1S -0.59762 -0.51431 -0.20371 -0.15716 -0.29228 + 48 2S -2.68135 -1.22585 -0.41853 -0.75476 -1.53684 + 49 3S -0.38241 -0.08612 -0.11230 0.02652 -0.16383 + 50 4PX 0.25012 0.00210 -0.27595 -0.41503 0.12450 + 51 4PY -0.23978 -0.39831 0.01884 0.20111 0.18202 + 52 4PZ -0.08171 -0.26727 -0.23534 -0.20658 0.63142 + 53 5PX 0.47216 0.24198 0.02449 0.19359 0.18297 + 54 5PY 0.45762 0.02928 0.08200 0.31703 0.09082 + 55 5PZ 0.73175 0.65991 0.10023 0.43993 -0.01367 + 56 4 H 1S -0.21477 -0.39389 0.41884 0.70747 -0.06020 + 57 2S -0.72477 -0.94512 0.71525 2.70439 0.20691 + 58 3S -0.05921 -0.16644 0.16793 0.13478 0.09012 + 59 4PX 0.17152 0.04860 -0.69302 0.26339 -0.01567 + 60 4PY -0.61278 -0.34622 -0.24655 -0.04324 0.05444 + 61 4PZ -0.40524 -0.04956 0.01119 0.08416 -0.21767 + 62 5PX -0.40334 -0.44786 0.44316 0.50893 0.15733 + 63 5PY -0.03063 -0.07664 -0.24777 -0.43051 -0.38496 + 64 5PZ -0.21238 -0.05151 0.19169 0.51946 0.19373 + 65 5 H 1S 0.59762 -0.51431 -0.20371 -0.15716 0.29228 + 66 2S 2.68135 -1.22585 -0.41853 -0.75476 1.53684 + 67 3S 0.38241 -0.08612 -0.11230 0.02652 0.16383 + 68 4PX 0.25012 -0.00210 0.27595 0.41503 0.12450 + 69 4PY -0.23978 0.39831 -0.01884 -0.20111 0.18202 + 70 4PZ 0.08171 -0.26727 -0.23534 -0.20658 -0.63142 + 71 5PX 0.47216 -0.24198 -0.02449 -0.19359 0.18297 + 72 5PY 0.45762 -0.02928 -0.08200 -0.31703 0.09082 + 73 5PZ -0.73175 0.65991 0.10023 0.43993 0.01367 + 74 6 H 1S 0.21477 -0.39389 0.41884 0.70747 0.06020 + 75 2S 0.72477 -0.94512 0.71525 2.70439 -0.20691 + 76 3S 0.05921 -0.16644 0.16793 0.13478 -0.09012 + 77 4PX 0.17152 -0.04860 0.69302 -0.26339 -0.01567 + 78 4PY -0.61278 0.34622 0.24655 0.04324 0.05444 + 79 4PZ 0.40524 -0.04956 0.01119 0.08416 0.21767 + 80 5PX -0.40334 0.44786 -0.44316 -0.50893 0.15733 + 81 5PY -0.03063 0.07664 0.24777 0.43051 -0.38496 + 82 5PZ 0.21238 -0.05151 0.19169 0.51946 -0.19373 + 71 72 73 74 75 + V V V V V + Eigenvalues -- 2.53020 2.62156 2.68657 2.80245 2.82217 + 1 1 N 1S 0.00040 -0.01140 -0.03679 -0.03513 -0.03982 + 2 2S -0.21297 -0.45744 -0.11138 0.00026 -1.08928 + 3 3S 0.64152 2.33886 1.09831 1.37166 4.28545 + 4 4S -0.94467 0.84489 3.10978 1.06326 1.14627 + 5 5PX 0.46697 0.05087 -0.13460 -0.08734 0.08720 + 6 5PY 0.01823 0.04701 0.01787 0.01206 0.02023 + 7 5PZ 0.48204 0.01392 0.03877 0.13075 -0.09934 + 8 6PX -1.09453 -0.21323 -0.64155 -0.67738 0.25520 + 9 6PY -0.70499 0.53686 1.23436 0.44027 -3.99563 + 10 6PZ -1.95045 0.33458 0.45598 0.41022 -0.05121 + 11 7PX -0.18014 -0.17189 -0.22974 -0.24584 0.28677 + 12 7PY 0.15148 -0.07287 -0.51858 0.07709 -0.72441 + 13 7PZ -0.41069 0.17384 0.02661 0.05974 -0.47810 + 14 8D 0 0.19020 -0.47958 0.17829 -0.07544 0.07810 + 15 8D+1 0.06214 0.18606 -0.44464 -0.51535 -0.58912 + 16 8D-1 0.04477 0.28453 -0.12483 0.30255 0.17835 + 17 8D+2 -0.06642 -0.39575 -0.22190 0.28137 0.34918 + 18 8D-2 -0.14211 0.10652 -0.47465 0.21407 0.09661 + 19 9D 0 -1.16741 0.43492 -0.02414 0.03841 -0.54275 + 20 9D+1 -0.06626 -0.20541 0.20097 -0.07790 0.34247 + 21 9D-1 0.07797 -0.00409 0.19208 0.01115 -0.56202 + 22 9D+2 0.26439 0.48988 0.43452 -0.02053 -1.19840 + 23 9D-2 -0.23079 -0.47281 0.05953 -0.21222 0.09116 + 24 2 N 1S -0.00040 -0.01140 0.03679 -0.03513 0.03982 + 25 2S 0.21297 -0.45744 0.11138 0.00026 1.08928 + 26 3S -0.64152 2.33886 -1.09831 1.37166 -4.28545 + 27 4S 0.94467 0.84489 -3.10978 1.06326 -1.14627 + 28 5PX 0.46697 -0.05087 -0.13460 0.08734 0.08720 + 29 5PY 0.01823 -0.04701 0.01787 -0.01206 0.02023 + 30 5PZ -0.48204 0.01392 -0.03877 0.13075 0.09934 + 31 6PX -1.09453 0.21323 -0.64155 0.67738 0.25520 + 32 6PY -0.70499 -0.53686 1.23436 -0.44027 -3.99563 + 33 6PZ 1.95045 0.33458 -0.45598 0.41022 0.05121 + 34 7PX -0.18014 0.17189 -0.22974 0.24584 0.28677 + 35 7PY 0.15148 0.07287 -0.51858 -0.07709 -0.72441 + 36 7PZ 0.41069 0.17384 -0.02661 0.05974 0.47810 + 37 8D 0 -0.19020 -0.47958 -0.17829 -0.07544 -0.07810 + 38 8D+1 0.06214 -0.18606 -0.44464 0.51535 -0.58912 + 39 8D-1 0.04477 -0.28453 -0.12483 -0.30255 0.17835 + 40 8D+2 0.06642 -0.39575 0.22190 0.28137 -0.34918 + 41 8D-2 0.14211 0.10652 0.47465 0.21407 -0.09661 + 42 9D 0 1.16741 0.43492 0.02414 0.03841 0.54275 + 43 9D+1 -0.06626 0.20541 0.20097 0.07790 0.34247 + 44 9D-1 0.07797 0.00409 0.19208 -0.01115 -0.56202 + 45 9D+2 -0.26439 0.48988 -0.43452 -0.02053 1.19840 + 46 9D-2 0.23079 -0.47281 -0.05953 -0.21222 -0.09116 + 47 3 H 1S 0.84896 -0.32742 -0.32924 -0.30104 0.25726 + 48 2S 2.16178 -0.65544 -1.32473 -0.86513 1.24345 + 49 3S 0.23310 -0.13265 0.05956 -0.05864 0.09948 + 50 4PX 0.11716 0.07713 0.46577 0.49197 -0.01263 + 51 4PY -0.01076 -0.39975 0.04887 -0.06771 0.04218 + 52 4PZ 0.40763 0.20035 0.09086 0.25783 -0.39621 + 53 5PX -0.36105 0.14574 -0.06961 0.06204 -0.34498 + 54 5PY -0.32399 0.36648 0.12741 0.14767 -0.01889 + 55 5PZ -0.50035 -0.01700 0.40897 0.09674 -0.18581 + 56 4 H 1S -0.60201 -0.22505 -0.51621 -0.42580 0.30526 + 57 2S -1.39975 -1.55824 -1.60021 -1.04615 0.37291 + 58 3S -0.20370 -0.01394 -0.19456 -0.13361 0.23851 + 59 4PX 0.52674 -0.06693 -0.36241 -0.13921 0.39756 + 60 4PY -0.24629 -0.32898 -0.22285 0.17022 0.16455 + 61 4PZ 0.26202 -0.13746 -0.33897 -0.58821 -0.05159 + 62 5PX -0.57843 -0.48405 -0.25995 -0.21703 -0.23942 + 63 5PY 0.08396 0.29333 0.35685 -0.14591 -0.05501 + 64 5PZ -0.29337 -0.18346 -0.05364 0.06962 0.25831 + 65 5 H 1S -0.84896 -0.32742 0.32924 -0.30104 -0.25726 + 66 2S -2.16178 -0.65544 1.32473 -0.86513 -1.24345 + 67 3S -0.23310 -0.13265 -0.05956 -0.05864 -0.09948 + 68 4PX 0.11716 -0.07713 0.46577 -0.49197 -0.01263 + 69 4PY -0.01076 0.39975 0.04887 0.06771 0.04218 + 70 4PZ -0.40763 0.20035 -0.09086 0.25783 0.39621 + 71 5PX -0.36105 -0.14574 -0.06961 -0.06204 -0.34498 + 72 5PY -0.32399 -0.36648 0.12741 -0.14767 -0.01889 + 73 5PZ 0.50035 -0.01700 -0.40897 0.09674 0.18581 + 74 6 H 1S 0.60201 -0.22505 0.51621 -0.42580 -0.30526 + 75 2S 1.39975 -1.55824 1.60021 -1.04615 -0.37291 + 76 3S 0.20370 -0.01394 0.19456 -0.13361 -0.23851 + 77 4PX 0.52674 0.06693 -0.36241 0.13921 0.39756 + 78 4PY -0.24629 0.32898 -0.22285 -0.17022 0.16455 + 79 4PZ -0.26202 -0.13746 0.33897 -0.58821 0.05159 + 80 5PX -0.57843 0.48405 -0.25995 0.21703 -0.23942 + 81 5PY 0.08396 -0.29333 0.35685 0.14591 -0.05501 + 82 5PZ 0.29337 -0.18346 0.05364 0.06962 -0.25831 + 76 77 78 79 80 + V V V V V + Eigenvalues -- 3.08582 3.09690 3.25995 3.39520 3.42992 + 1 1 N 1S -0.04718 0.01412 -0.07138 -0.15350 0.00294 + 2 2S -0.66503 -0.06232 0.10409 -1.08303 0.03037 + 3 3S 3.75096 -0.12981 3.04470 8.46075 -0.12935 + 4 4S 2.11863 -0.31500 1.28099 4.38546 0.00813 + 5 5PX -0.03338 0.08734 -0.21659 -0.22079 0.31283 + 6 5PY 0.10209 -0.07125 0.09245 0.33131 0.01396 + 7 5PZ 0.02099 -0.04053 0.21643 0.21967 0.29827 + 8 6PX 0.56434 0.80437 -0.51694 -0.67942 1.92377 + 9 6PY -3.16979 0.10533 0.88412 -3.64299 0.07344 + 10 6PZ 0.42603 0.52786 1.00871 0.95435 1.28320 + 11 7PX 0.14520 0.46209 -0.26131 -0.14857 0.26925 + 12 7PY -0.40759 -0.14309 0.06381 -0.94655 0.06415 + 13 7PZ 0.31836 0.05486 0.30314 0.14475 0.19256 + 14 8D 0 0.45031 0.16246 0.22961 0.20883 0.71482 + 15 8D+1 0.17882 -0.46057 0.56161 0.45413 0.02547 + 16 8D-1 -0.73300 0.06095 0.31784 0.46740 0.41943 + 17 8D+2 0.15398 -0.35189 0.25278 0.48690 -0.44145 + 18 8D-2 0.08297 -0.68447 -0.43228 -0.19745 0.51331 + 19 9D 0 -0.52103 0.16033 0.17541 -0.51264 0.18638 + 20 9D+1 -0.04137 0.10842 -0.20228 -0.00841 0.07125 + 21 9D-1 0.21888 0.07936 0.08613 -0.32548 0.01411 + 22 9D+2 -0.93049 0.06245 0.18644 -1.15247 -0.14759 + 23 9D-2 0.06286 0.24169 -0.01288 0.08881 -0.32097 + 24 2 N 1S 0.04718 0.01412 -0.07138 0.15350 0.00294 + 25 2S 0.66503 -0.06232 0.10409 1.08303 0.03037 + 26 3S -3.75096 -0.12981 3.04470 -8.46075 -0.12935 + 27 4S -2.11863 -0.31500 1.28099 -4.38546 0.00813 + 28 5PX -0.03338 -0.08734 0.21659 -0.22079 -0.31283 + 29 5PY 0.10209 0.07125 -0.09245 0.33131 -0.01396 + 30 5PZ -0.02099 -0.04053 0.21643 -0.21967 0.29827 + 31 6PX 0.56434 -0.80437 0.51694 -0.67942 -1.92377 + 32 6PY -3.16979 -0.10533 -0.88412 -3.64299 -0.07344 + 33 6PZ -0.42603 0.52786 1.00871 -0.95435 1.28320 + 34 7PX 0.14520 -0.46209 0.26131 -0.14857 -0.26925 + 35 7PY -0.40759 0.14309 -0.06381 -0.94655 -0.06415 + 36 7PZ -0.31836 0.05486 0.30314 -0.14475 0.19256 + 37 8D 0 -0.45031 0.16246 0.22961 -0.20883 0.71482 + 38 8D+1 0.17882 0.46057 -0.56161 0.45413 -0.02547 + 39 8D-1 -0.73300 -0.06095 -0.31784 0.46740 -0.41943 + 40 8D+2 -0.15398 -0.35189 0.25278 -0.48690 -0.44145 + 41 8D-2 -0.08297 -0.68447 -0.43228 0.19745 0.51331 + 42 9D 0 0.52103 0.16033 0.17541 0.51264 0.18638 + 43 9D+1 -0.04137 -0.10842 0.20228 -0.00841 -0.07125 + 44 9D-1 0.21888 -0.07936 -0.08613 -0.32548 -0.01411 + 45 9D+2 0.93049 0.06245 0.18644 1.15247 -0.14759 + 46 9D-2 -0.06286 0.24169 -0.01288 -0.08881 -0.32097 + 47 3 H 1S -0.14759 -0.18918 -1.16323 -1.08174 -1.15981 + 48 2S -0.63769 -0.98022 -1.83289 -0.71442 -1.70562 + 49 3S -0.20533 -0.04072 -0.19364 0.01394 -0.07511 + 50 4PX -0.11071 0.24359 0.23440 0.16516 0.09071 + 51 4PY 0.50030 -0.04570 0.31460 0.38216 0.35985 + 52 4PZ -0.07154 -0.12783 0.70333 0.64227 0.60851 + 53 5PX 0.07942 -0.09759 0.21008 0.11248 0.02362 + 54 5PY -0.29919 0.11852 0.15661 0.06920 0.24095 + 55 5PZ 0.23179 0.43680 0.36857 0.10883 0.54675 + 56 4 H 1S 0.23377 0.48944 -0.87858 -0.93943 1.26217 + 57 2S 1.17918 1.31974 -1.04573 -1.32400 1.75880 + 58 3S 0.09223 0.11191 -0.01108 -0.09688 0.06399 + 59 4PX 0.01779 0.19840 -0.69945 -0.66754 0.64155 + 60 4PY 0.08793 -0.53361 0.01337 0.40681 -0.23300 + 61 4PZ 0.16819 -0.14361 -0.18614 -0.14436 0.18723 + 62 5PX 0.45571 0.38278 -0.12072 -0.39229 0.55316 + 63 5PY -0.17706 0.17396 0.05338 0.15501 -0.26739 + 64 5PZ -0.00294 0.21878 -0.22092 -0.14670 0.06672 + 65 5 H 1S 0.14759 -0.18918 -1.16323 1.08174 -1.15981 + 66 2S 0.63769 -0.98022 -1.83289 0.71442 -1.70562 + 67 3S 0.20533 -0.04072 -0.19364 -0.01394 -0.07511 + 68 4PX -0.11071 -0.24359 -0.23440 0.16516 -0.09071 + 69 4PY 0.50030 0.04570 -0.31460 0.38216 -0.35985 + 70 4PZ 0.07154 -0.12783 0.70333 -0.64227 0.60851 + 71 5PX 0.07942 0.09759 -0.21008 0.11248 -0.02362 + 72 5PY -0.29919 -0.11852 -0.15661 0.06920 -0.24095 + 73 5PZ -0.23179 0.43680 0.36857 -0.10883 0.54675 + 74 6 H 1S -0.23377 0.48944 -0.87858 0.93943 1.26217 + 75 2S -1.17918 1.31974 -1.04573 1.32400 1.75880 + 76 3S -0.09223 0.11191 -0.01108 0.09688 0.06399 + 77 4PX 0.01779 -0.19840 0.69945 -0.66754 -0.64155 + 78 4PY 0.08793 0.53361 -0.01337 0.40681 0.23300 + 79 4PZ -0.16819 -0.14361 -0.18614 0.14436 0.18723 + 80 5PX 0.45571 -0.38278 0.12072 -0.39229 -0.55316 + 81 5PY -0.17706 -0.17396 -0.05338 0.15501 0.26739 + 82 5PZ 0.00294 0.21878 -0.22092 0.14670 0.06672 + 81 82 + V V + Eigenvalues -- 3.64087 3.74064 + 1 1 N 1S -0.24255 -0.00944 + 2 2S -2.05759 -0.06697 + 3 3S 12.80804 0.83589 + 4 4S 1.84928 -0.06640 + 5 5PX -0.04943 -0.27836 + 6 5PY -0.02124 0.01150 + 7 5PZ 0.05328 -0.21438 + 8 6PX 0.49595 -1.73998 + 9 6PY -11.82469 -0.97400 + 10 6PZ -0.13336 -2.39654 + 11 7PX 0.17667 -0.54079 + 12 7PY -1.24208 0.02845 + 13 7PZ -0.57877 -0.63918 + 14 8D 0 -0.51063 -0.76409 + 15 8D+1 0.07236 0.03022 + 16 8D-1 0.00149 -0.47586 + 17 8D+2 -0.82386 0.56436 + 18 8D-2 -0.00690 -0.42416 + 19 9D 0 -1.41507 -0.54666 + 20 9D+1 0.03825 -0.01701 + 21 9D-1 -0.68851 0.32864 + 22 9D+2 -2.53497 -0.06802 + 23 9D-2 0.29473 -0.00601 + 24 2 N 1S 0.24255 0.00944 + 25 2S 2.05759 0.06697 + 26 3S -12.80804 -0.83589 + 27 4S -1.84928 0.06640 + 28 5PX -0.04943 -0.27836 + 29 5PY -0.02124 0.01150 + 30 5PZ -0.05328 0.21438 + 31 6PX 0.49595 -1.73998 + 32 6PY -11.82469 -0.97400 + 33 6PZ 0.13336 2.39654 + 34 7PX 0.17667 -0.54079 + 35 7PY -1.24208 0.02845 + 36 7PZ 0.57877 0.63918 + 37 8D 0 0.51063 0.76409 + 38 8D+1 0.07236 0.03022 + 39 8D-1 0.00149 -0.47586 + 40 8D+2 0.82386 -0.56436 + 41 8D-2 0.00690 0.42416 + 42 9D 0 1.41507 0.54666 + 43 9D+1 0.03825 -0.01701 + 44 9D-1 -0.68851 0.32864 + 45 9D+2 2.53497 0.06802 + 46 9D-2 -0.29473 0.00601 + 47 3 H 1S 0.24104 1.37675 + 48 2S 2.28583 2.94690 + 49 3S 0.30603 0.37858 + 50 4PX -0.16393 -0.17481 + 51 4PY 0.30238 -0.30926 + 52 4PZ -0.04887 -0.57768 + 53 5PX -0.16868 -0.16162 + 54 5PY 0.05320 -0.63805 + 55 5PZ -0.69398 -0.72615 + 56 4 H 1S 0.19456 -1.37128 + 57 2S 1.69179 -2.46086 + 58 3S 0.19460 -0.41824 + 59 4PX 0.03953 -0.69212 + 60 4PY 0.33921 0.33343 + 61 4PZ 0.13429 -0.11753 + 62 5PX 0.47994 -0.62024 + 63 5PY 0.08386 0.29266 + 64 5PZ 0.21652 -0.09772 + 65 5 H 1S -0.24104 -1.37675 + 66 2S -2.28583 -2.94690 + 67 3S -0.30603 -0.37858 + 68 4PX -0.16393 -0.17481 + 69 4PY 0.30238 -0.30926 + 70 4PZ 0.04887 0.57768 + 71 5PX -0.16868 -0.16162 + 72 5PY 0.05320 -0.63805 + 73 5PZ 0.69398 0.72615 + 74 6 H 1S -0.19456 1.37128 + 75 2S -1.69179 2.46086 + 76 3S -0.19460 0.41824 + 77 4PX 0.03953 -0.69212 + 78 4PY 0.33921 0.33343 + 79 4PZ -0.13429 0.11753 + 80 5PX 0.47994 -0.62024 + 81 5PY 0.08386 0.29266 + 82 5PZ -0.21652 0.09772 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03675 + 2 2S -0.06979 0.18557 + 3 3S -0.10284 0.18285 0.21865 + 4 4S -0.02131 0.03061 0.05141 0.02268 + 5 5PX -0.01298 0.02815 0.09230 0.02992 0.26076 + 6 5PY -0.01031 0.02232 0.03738 0.01762 0.02309 + 7 5PZ 0.01468 -0.03263 -0.10200 -0.05700 -0.04691 + 8 6PX -0.01637 0.03925 0.08244 0.02761 0.14785 + 9 6PY 0.01736 -0.01975 -0.00888 0.00727 0.02418 + 10 6PZ 0.01793 -0.04344 -0.09028 -0.04050 -0.06054 + 11 7PX -0.00304 0.00710 0.01641 0.00617 0.02573 + 12 7PY 0.00369 -0.00423 -0.00275 -0.00065 0.00762 + 13 7PZ 0.00236 -0.00559 -0.01512 -0.00758 -0.01786 + 14 8D 0 0.00071 -0.00118 -0.00166 -0.00136 0.00642 + 15 8D+1 -0.00094 0.00224 0.00396 0.00137 0.00426 + 16 8D-1 -0.00041 0.00107 0.00107 -0.00082 0.00350 + 17 8D+2 0.00095 -0.00135 -0.00176 0.00028 -0.00938 + 18 8D-2 0.00053 -0.00125 -0.00194 -0.00070 0.00118 + 19 9D 0 0.00496 -0.00817 -0.00869 -0.00012 -0.00826 + 20 9D+1 0.00159 -0.00365 -0.00001 0.00114 0.00848 + 21 9D-1 0.00195 -0.00311 -0.00171 0.00070 -0.00309 + 22 9D+2 0.00803 -0.01304 -0.01311 -0.00275 0.00440 + 23 9D-2 -0.00095 0.00141 0.00042 0.00029 -0.00637 + 24 2 N 1S 0.00195 -0.00378 0.02135 0.00859 -0.00035 + 25 2S -0.00378 0.00421 -0.03224 -0.01223 0.00072 + 26 3S 0.02135 -0.03224 -0.06933 -0.02426 0.00240 + 27 4S 0.00859 -0.01223 -0.02426 -0.01424 0.01107 + 28 5PX 0.00035 -0.00072 -0.00240 -0.01107 -0.00898 + 29 5PY -0.02420 0.05008 0.05191 0.00100 -0.00218 + 30 5PZ -0.00226 0.00387 0.01850 0.03605 -0.00109 + 31 6PX -0.00160 0.00234 0.00673 -0.00026 -0.00835 + 32 6PY 0.00722 -0.00234 -0.00861 -0.00576 -0.00788 + 33 6PZ -0.00371 0.00811 0.02023 0.02107 -0.00721 + 34 7PX -0.00034 0.00055 0.00117 0.00104 -0.00338 + 35 7PY 0.00243 -0.00267 -0.00693 -0.00382 -0.00362 + 36 7PZ -0.00105 0.00141 0.00372 0.00341 -0.00193 + 37 8D 0 0.00167 -0.00336 -0.00181 0.00218 0.00134 + 38 8D+1 -0.00041 0.00075 0.00117 0.00039 -0.00005 + 39 8D-1 0.00008 -0.00040 -0.00301 -0.00251 -0.00272 + 40 8D+2 0.00342 -0.00690 -0.00693 -0.00139 -0.00111 + 41 8D-2 -0.00102 0.00223 0.00508 0.00193 0.00905 + 42 9D 0 -0.00196 0.00261 0.00333 -0.00082 0.00285 + 43 9D+1 0.00018 -0.00044 -0.00210 -0.00040 -0.00198 + 44 9D-1 -0.00038 0.00153 -0.00016 0.00032 -0.00296 + 45 9D+2 -0.00342 0.00405 0.00759 0.00298 0.00100 + 46 9D-2 -0.00039 0.00052 0.00093 -0.00076 0.00542 + 47 3 H 1S -0.03416 0.07010 0.03291 -0.02117 0.04659 + 48 2S -0.00128 0.00776 -0.00589 -0.01297 0.01741 + 49 3S 0.00078 -0.00125 -0.00290 -0.00131 -0.00316 + 50 4PX 0.00121 -0.00200 0.00181 0.00182 0.00884 + 51 4PY 0.00153 -0.00302 -0.00071 0.00140 -0.00019 + 52 4PZ 0.00632 -0.01229 -0.01000 -0.00030 -0.00477 + 53 5PX 0.00019 -0.00061 0.00160 0.00182 0.00163 + 54 5PY -0.00010 -0.00157 -0.00134 -0.00014 0.00421 + 55 5PZ 0.00144 -0.00499 -0.00620 -0.00174 -0.00450 + 56 4 H 1S -0.03480 0.07242 0.03918 0.00724 -0.18431 + 57 2S 0.00232 0.00163 -0.00543 -0.00034 -0.06421 + 58 3S -0.00024 0.00086 0.00077 -0.00002 -0.00169 + 59 4PX -0.00649 0.01271 0.01030 0.00183 -0.01207 + 60 4PY 0.00088 -0.00183 0.00007 0.00065 0.00713 + 61 4PZ -0.00105 0.00171 -0.00217 -0.00209 -0.00734 + 62 5PX 0.00020 0.00212 0.00354 0.00127 0.00002 + 63 5PY -0.00194 0.00218 0.00186 0.00112 -0.00191 + 64 5PZ 0.00072 -0.00124 -0.00331 -0.00145 -0.00725 + 65 5 H 1S 0.00181 -0.00536 -0.00287 0.03144 0.01453 + 66 2S 0.00316 -0.00243 0.01420 0.02000 0.03219 + 67 3S -0.00018 0.00136 0.00541 0.00265 0.01015 + 68 4PX -0.00001 -0.00004 -0.00034 0.00047 -0.00053 + 69 4PY -0.00045 0.00046 0.00042 0.00117 0.00053 + 70 4PZ -0.00033 0.00100 0.00289 -0.00121 -0.00063 + 71 5PX -0.00001 0.00013 0.00143 0.00158 0.00205 + 72 5PY 0.00272 -0.00550 -0.00447 -0.00038 0.00335 + 73 5PZ -0.00182 0.00248 0.00188 -0.00015 -0.00681 + 74 6 H 1S 0.00741 -0.01681 -0.04520 -0.02707 -0.02615 + 75 2S 0.01175 -0.02143 -0.03687 -0.01519 -0.04838 + 76 3S 0.00149 -0.00304 -0.00714 -0.00259 -0.01237 + 77 4PX -0.00038 0.00111 0.00412 0.00210 0.00058 + 78 4PY -0.00053 0.00088 0.00030 -0.00047 -0.00109 + 79 4PZ 0.00002 -0.00011 -0.00016 0.00085 -0.00014 + 80 5PX -0.00307 0.00539 0.00749 0.00201 0.00580 + 81 5PY 0.00238 -0.00409 -0.00319 0.00094 -0.00433 + 82 5PZ -0.00005 0.00019 -0.00041 -0.00026 -0.00446 + 6 7 8 9 10 + 6 5PY 0.18801 + 7 5PZ -0.02467 0.26584 + 8 6PX 0.03241 -0.06295 0.09227 + 9 6PY 0.09791 -0.03006 0.02249 0.06445 + 10 6PZ -0.03082 0.15532 -0.05807 -0.02264 0.09882 + 11 7PX 0.00222 -0.01814 0.01673 0.00244 -0.01390 + 12 7PY 0.01257 -0.00268 0.00492 0.00931 -0.00231 + 13 7PZ -0.00684 0.02504 -0.01367 -0.00533 0.01696 + 14 8D 0 0.00689 0.01062 0.00249 0.00312 0.00469 + 15 8D+1 0.00231 -0.00381 0.00312 0.00125 -0.00298 + 16 8D-1 0.00479 0.00122 0.00216 0.00280 0.00005 + 17 8D+2 0.01156 -0.00163 -0.00399 0.00538 -0.00046 + 18 8D-2 -0.00304 0.00346 -0.00007 -0.00126 0.00194 + 19 9D 0 0.00008 -0.00427 -0.00455 0.00205 -0.00058 + 20 9D+1 -0.00078 -0.00707 0.00492 0.00137 -0.00434 + 21 9D-1 0.00357 -0.00703 -0.00077 0.00287 -0.00335 + 22 9D+2 -0.00031 0.00470 0.00042 0.00308 0.00369 + 23 9D-2 -0.00596 -0.00127 -0.00346 -0.00383 0.00007 + 24 2 N 1S 0.02420 -0.00226 0.00160 -0.00722 -0.00371 + 25 2S -0.05008 0.00387 -0.00234 0.00234 0.00811 + 26 3S -0.05191 0.01850 -0.00673 0.00861 0.02023 + 27 4S -0.00100 0.03605 0.00026 0.00576 0.02107 + 28 5PX -0.00218 0.00109 -0.00835 -0.00788 0.00721 + 29 5PY -0.15861 0.00556 -0.01005 -0.10587 0.00673 + 30 5PZ -0.00556 -0.00923 0.00150 -0.01238 -0.01176 + 31 6PX -0.01005 -0.00150 -0.00654 -0.01452 0.00209 + 32 6PY -0.10587 0.01238 -0.01452 -0.05854 0.01450 + 33 6PZ -0.00673 -0.01176 -0.00209 -0.01450 -0.00954 + 34 7PX 0.00184 -0.00062 -0.00175 -0.00070 -0.00005 + 35 7PY -0.01525 0.01291 -0.00507 -0.00871 0.00887 + 36 7PZ -0.00314 -0.00602 -0.00048 -0.00304 -0.00333 + 37 8D 0 0.00598 -0.00178 0.00122 0.00400 -0.00160 + 38 8D+1 -0.00093 -0.00015 -0.00005 -0.00112 -0.00013 + 39 8D-1 -0.00461 0.00970 -0.00311 -0.00364 0.00602 + 40 8D+2 0.00968 0.00054 -0.00069 0.00661 0.00090 + 41 8D-2 -0.00130 -0.00299 0.00528 -0.00077 -0.00300 + 42 9D 0 0.00466 0.00393 0.00146 0.00058 0.00142 + 43 9D+1 -0.00052 0.00241 -0.00146 0.00001 0.00172 + 44 9D-1 -0.00438 0.00290 -0.00201 -0.00273 0.00178 + 45 9D+2 0.00639 -0.00386 0.00193 0.00088 -0.00355 + 46 9D-2 -0.00589 0.00151 0.00216 -0.00310 0.00073 + 47 3 H 1S 0.05956 0.17838 0.01421 0.00774 0.08021 + 48 2S 0.01981 0.07156 0.00282 0.00519 0.03490 + 49 3S 0.00187 0.00346 -0.00197 0.00126 0.00223 + 50 4PX -0.00048 -0.00751 0.00535 0.00115 -0.00489 + 51 4PY 0.00240 -0.00893 0.00090 0.00259 -0.00464 + 52 4PZ -0.00762 -0.01058 -0.00305 -0.00111 -0.00329 + 53 5PX 0.00212 -0.00771 0.00192 0.00196 -0.00447 + 54 5PY -0.00342 -0.00104 0.00191 -0.00045 -0.00051 + 55 5PZ -0.00421 0.00028 -0.00332 -0.00125 0.00175 + 56 4 H 1S 0.04705 -0.04221 -0.08105 0.00354 -0.01263 + 57 2S 0.01663 -0.01613 -0.03092 0.00330 -0.00206 + 58 3S -0.00200 0.00079 -0.00120 -0.00211 0.00074 + 59 4PX 0.00637 -0.00465 -0.00400 0.00067 -0.00296 + 60 4PY 0.00318 -0.00027 0.00388 0.00241 -0.00103 + 61 4PZ 0.00006 0.00942 -0.00486 -0.00142 0.00580 + 62 5PX 0.00522 -0.00308 0.00094 0.00184 -0.00226 + 63 5PY -0.00714 -0.00286 -0.00090 -0.00375 -0.00132 + 64 5PZ -0.00084 0.00193 -0.00431 -0.00070 0.00224 + 65 5 H 1S 0.03105 -0.02999 0.01568 0.03193 -0.02425 + 66 2S 0.01761 -0.03866 0.02370 0.01570 -0.02786 + 67 3S 0.00352 -0.00774 0.00670 0.00259 -0.00578 + 68 4PX 0.00009 -0.00090 -0.00021 0.00033 -0.00036 + 69 4PY -0.00328 -0.00062 0.00022 -0.00150 -0.00045 + 70 4PZ -0.00236 -0.00034 -0.00060 -0.00356 0.00012 + 71 5PX -0.00204 -0.00335 0.00138 -0.00083 -0.00211 + 72 5PY 0.00097 -0.00122 0.00141 0.00216 -0.00037 + 73 5PZ -0.00136 -0.00065 -0.00346 -0.00244 0.00027 + 74 6 H 1S 0.01747 0.01648 -0.01822 0.02323 0.02043 + 75 2S 0.00783 0.01817 -0.03014 0.00528 0.01970 + 76 3S -0.00401 0.00683 -0.00800 -0.00270 0.00577 + 77 4PX -0.00134 -0.00007 0.00042 -0.00317 -0.00085 + 78 4PY -0.00332 -0.00084 -0.00073 -0.00178 0.00000 + 79 4PZ -0.00027 -0.00095 -0.00001 0.00009 -0.00050 + 80 5PX -0.00199 -0.00322 0.00383 -0.00209 -0.00304 + 81 5PY 0.00624 -0.00469 -0.00157 0.00415 -0.00213 + 82 5PZ -0.00013 -0.00107 -0.00229 -0.00051 0.00005 + 11 12 13 14 15 + 11 7PX 0.00334 + 12 7PY 0.00062 0.00192 + 13 7PZ -0.00293 -0.00059 0.00328 + 14 8D 0 -0.00003 0.00064 0.00044 0.00102 + 15 8D+1 0.00059 0.00019 -0.00059 0.00003 0.00013 + 16 8D-1 0.00023 0.00083 0.00001 0.00039 0.00008 + 17 8D+2 -0.00084 0.00045 0.00013 0.00014 -0.00001 + 18 8D-2 0.00001 0.00004 0.00027 0.00013 -0.00006 + 19 9D 0 -0.00063 0.00003 0.00000 -0.00043 -0.00013 + 20 9D+1 0.00107 0.00045 -0.00094 -0.00007 0.00015 + 21 9D-1 0.00004 0.00042 -0.00043 -0.00024 0.00004 + 22 9D+2 -0.00010 0.00082 0.00030 0.00042 -0.00010 + 23 9D-2 -0.00036 -0.00068 0.00025 -0.00047 -0.00011 + 24 2 N 1S 0.00034 -0.00243 -0.00105 0.00167 0.00041 + 25 2S -0.00055 0.00267 0.00141 -0.00336 -0.00075 + 26 3S -0.00117 0.00693 0.00372 -0.00181 -0.00117 + 27 4S -0.00104 0.00382 0.00341 0.00218 -0.00039 + 28 5PX -0.00338 -0.00362 0.00193 -0.00134 -0.00005 + 29 5PY 0.00184 -0.01525 0.00314 -0.00598 -0.00093 + 30 5PZ 0.00062 -0.01291 -0.00602 -0.00178 0.00015 + 31 6PX -0.00175 -0.00507 0.00048 -0.00122 -0.00005 + 32 6PY -0.00070 -0.00871 0.00304 -0.00400 -0.00112 + 33 6PZ 0.00005 -0.00887 -0.00333 -0.00160 0.00013 + 34 7PX -0.00047 -0.00099 -0.00008 -0.00019 0.00000 + 35 7PY -0.00099 -0.00119 0.00156 -0.00013 -0.00033 + 36 7PZ 0.00008 -0.00156 -0.00072 -0.00061 0.00004 + 37 8D 0 0.00019 0.00013 -0.00061 0.00019 0.00006 + 38 8D+1 0.00000 -0.00033 -0.00004 -0.00006 0.00000 + 39 8D-1 -0.00073 -0.00043 0.00109 0.00022 -0.00017 + 40 8D+2 -0.00043 0.00095 0.00007 0.00038 0.00001 + 41 8D-2 0.00103 -0.00011 -0.00078 0.00007 0.00016 + 42 9D 0 0.00001 0.00024 0.00025 0.00050 0.00007 + 43 9D+1 -0.00040 -0.00030 0.00022 -0.00007 -0.00006 + 44 9D-1 -0.00032 -0.00068 0.00028 -0.00018 -0.00010 + 45 9D+2 0.00044 -0.00019 -0.00064 0.00019 0.00016 + 46 9D-2 0.00039 -0.00024 0.00004 -0.00002 0.00001 + 47 3 H 1S -0.00427 0.00325 0.01124 0.01196 -0.00025 + 48 2S -0.00189 0.00290 0.00511 0.00499 -0.00030 + 49 3S -0.00041 0.00047 0.00049 0.00021 -0.00008 + 50 4PX 0.00114 0.00026 -0.00107 -0.00010 0.00017 + 51 4PY 0.00037 0.00029 -0.00076 -0.00033 0.00009 + 52 4PZ -0.00003 -0.00014 -0.00040 -0.00086 -0.00011 + 53 5PX 0.00049 0.00011 -0.00081 -0.00026 0.00011 + 54 5PY 0.00036 0.00001 -0.00023 -0.00012 0.00002 + 55 5PZ -0.00055 -0.00016 0.00043 -0.00030 -0.00013 + 56 4 H 1S -0.01343 -0.00486 0.00459 -0.00641 -0.00101 + 57 2S -0.00531 -0.00184 0.00170 -0.00220 -0.00047 + 58 3S -0.00026 -0.00062 0.00015 -0.00015 -0.00003 + 59 4PX -0.00067 -0.00031 0.00005 -0.00043 0.00004 + 60 4PY 0.00060 0.00042 -0.00047 0.00034 0.00011 + 61 4PZ -0.00110 -0.00026 0.00116 0.00022 -0.00018 + 62 5PX 0.00012 0.00003 -0.00038 0.00005 0.00010 + 63 5PY 0.00011 -0.00072 -0.00016 -0.00052 -0.00004 + 64 5PZ -0.00080 -0.00017 0.00062 -0.00017 -0.00013 + 65 5 H 1S 0.00274 -0.00265 -0.00826 -0.00116 0.00058 + 66 2S 0.00486 -0.00043 -0.00690 -0.00054 0.00093 + 67 3S 0.00126 0.00032 -0.00128 0.00004 0.00025 + 68 4PX -0.00010 -0.00028 -0.00014 -0.00015 0.00000 + 69 4PY 0.00011 -0.00054 -0.00022 -0.00021 -0.00001 + 70 4PZ 0.00002 -0.00012 0.00034 0.00003 0.00001 + 71 5PX 0.00036 -0.00040 -0.00050 -0.00022 0.00005 + 72 5PY 0.00020 0.00035 -0.00025 0.00008 0.00002 + 73 5PZ -0.00053 -0.00052 0.00035 -0.00027 -0.00006 + 74 6 H 1S -0.00612 0.00461 0.00490 -0.00061 -0.00060 + 75 2S -0.00636 0.00065 0.00485 -0.00039 -0.00090 + 76 3S -0.00148 -0.00055 0.00128 -0.00020 -0.00029 + 77 4PX 0.00031 -0.00065 -0.00021 0.00012 0.00003 + 78 4PY -0.00009 -0.00027 0.00010 -0.00025 -0.00003 + 79 4PZ -0.00004 -0.00038 -0.00021 -0.00015 0.00000 + 80 5PX 0.00081 -0.00037 -0.00061 -0.00008 0.00014 + 81 5PY -0.00023 0.00034 -0.00034 -0.00008 0.00002 + 82 5PZ -0.00040 -0.00025 0.00017 -0.00022 -0.00004 + 16 17 18 19 20 + 16 8D-1 0.00052 + 17 8D+2 0.00011 0.00127 + 18 8D-2 0.00010 -0.00031 0.00042 + 19 9D 0 -0.00028 0.00041 0.00000 0.00093 + 20 9D+1 0.00011 -0.00032 0.00008 0.00005 0.00059 + 21 9D-1 0.00009 0.00046 -0.00004 0.00042 0.00018 + 22 9D+2 0.00019 -0.00020 0.00021 0.00036 0.00042 + 23 9D-2 -0.00026 -0.00012 0.00020 0.00021 -0.00014 + 24 2 N 1S -0.00008 0.00342 -0.00102 -0.00196 -0.00018 + 25 2S 0.00040 -0.00690 0.00223 0.00261 0.00044 + 26 3S 0.00301 -0.00693 0.00508 0.00333 0.00210 + 27 4S 0.00251 -0.00139 0.00193 -0.00082 0.00040 + 28 5PX -0.00272 0.00111 -0.00905 -0.00285 -0.00198 + 29 5PY -0.00461 -0.00968 0.00130 -0.00466 -0.00052 + 30 5PZ -0.00970 0.00054 -0.00299 0.00393 -0.00241 + 31 6PX -0.00311 0.00069 -0.00528 -0.00146 -0.00146 + 32 6PY -0.00364 -0.00661 0.00077 -0.00058 0.00001 + 33 6PZ -0.00602 0.00090 -0.00300 0.00142 -0.00172 + 34 7PX -0.00073 0.00043 -0.00103 -0.00001 -0.00040 + 35 7PY -0.00043 -0.00095 0.00011 -0.00024 -0.00030 + 36 7PZ -0.00109 0.00007 -0.00078 0.00025 -0.00022 + 37 8D 0 -0.00022 0.00038 0.00007 0.00050 0.00007 + 38 8D+1 -0.00017 -0.00001 -0.00016 -0.00007 -0.00006 + 39 8D-1 -0.00004 -0.00022 0.00006 -0.00029 -0.00029 + 40 8D+2 0.00022 0.00074 -0.00043 0.00028 0.00003 + 41 8D-2 -0.00006 -0.00043 0.00006 -0.00028 0.00029 + 42 9D 0 0.00029 0.00028 -0.00028 -0.00062 -0.00012 + 43 9D+1 -0.00029 -0.00003 -0.00029 0.00012 -0.00022 + 44 9D-1 -0.00034 -0.00025 0.00015 0.00014 -0.00022 + 45 9D+2 -0.00002 0.00060 -0.00005 -0.00016 -0.00004 + 46 9D-2 -0.00004 -0.00063 -0.00006 -0.00040 0.00015 + 47 3 H 1S 0.00476 -0.00043 0.00200 -0.00916 -0.00520 + 48 2S 0.00275 -0.00021 0.00195 -0.00292 -0.00115 + 49 3S 0.00034 0.00019 0.00038 0.00011 -0.00005 + 50 4PX 0.00000 -0.00032 0.00000 0.00002 0.00052 + 51 4PY -0.00005 0.00027 -0.00016 0.00040 0.00028 + 52 4PZ -0.00035 -0.00008 -0.00002 0.00091 0.00053 + 53 5PX -0.00012 0.00014 -0.00020 0.00024 0.00021 + 54 5PY -0.00009 -0.00047 -0.00003 0.00001 0.00020 + 55 5PZ -0.00017 -0.00007 -0.00017 0.00027 -0.00001 + 56 4 H 1S -0.00192 0.01066 -0.00385 0.00403 -0.00741 + 57 2S -0.00134 0.00432 -0.00268 0.00194 -0.00218 + 58 3S -0.00035 0.00001 -0.00043 -0.00012 -0.00020 + 59 4PX 0.00000 0.00084 -0.00031 -0.00002 -0.00067 + 60 4PY 0.00013 -0.00007 0.00004 -0.00009 0.00025 + 61 4PZ 0.00003 0.00021 0.00005 -0.00010 -0.00051 + 62 5PX -0.00003 0.00044 -0.00034 -0.00008 -0.00008 + 63 5PY -0.00035 -0.00044 0.00018 0.00018 -0.00001 + 64 5PZ -0.00007 0.00025 -0.00016 0.00016 -0.00025 + 65 5 H 1S -0.00528 0.00022 0.00011 0.00649 -0.00033 + 66 2S -0.00193 -0.00006 -0.00025 0.00207 0.00136 + 67 3S 0.00002 -0.00012 -0.00020 -0.00015 0.00040 + 68 4PX -0.00030 0.00001 -0.00035 0.00012 -0.00011 + 69 4PY -0.00038 -0.00028 0.00001 0.00018 -0.00003 + 70 4PZ 0.00027 0.00012 -0.00011 -0.00057 0.00007 + 71 5PX -0.00032 -0.00019 -0.00009 0.00013 0.00009 + 72 5PY -0.00001 -0.00004 -0.00013 0.00018 0.00025 + 73 5PZ -0.00015 0.00029 -0.00021 -0.00005 -0.00027 + 74 6 H 1S 0.00116 0.00094 -0.00603 -0.00034 -0.00158 + 75 2S 0.00003 0.00259 -0.00224 0.00108 -0.00165 + 76 3S -0.00023 0.00023 0.00001 0.00033 -0.00046 + 77 4PX -0.00017 0.00012 0.00038 -0.00010 0.00004 + 78 4PY -0.00013 -0.00019 -0.00021 -0.00008 -0.00005 + 79 4PZ -0.00037 -0.00002 -0.00030 0.00015 -0.00010 + 80 5PX -0.00010 -0.00035 -0.00001 -0.00036 0.00011 + 81 5PY -0.00005 0.00069 -0.00012 0.00057 0.00003 + 82 5PZ -0.00016 0.00022 -0.00030 0.00008 -0.00017 + 21 22 23 24 25 + 21 9D-1 0.00047 + 22 9D+2 0.00008 0.00129 + 23 9D-2 0.00005 -0.00037 0.00054 + 24 2 N 1S 0.00038 -0.00342 -0.00039 1.03675 + 25 2S -0.00153 0.00405 0.00052 -0.06979 0.18557 + 26 3S 0.00016 0.00759 0.00093 -0.10284 0.18285 + 27 4S -0.00032 0.00298 -0.00076 -0.02131 0.03061 + 28 5PX -0.00296 -0.00100 -0.00542 0.01298 -0.02815 + 29 5PY -0.00438 -0.00639 0.00589 0.01031 -0.02232 + 30 5PZ -0.00290 -0.00386 0.00151 0.01468 -0.03263 + 31 6PX -0.00201 -0.00193 -0.00216 0.01637 -0.03925 + 32 6PY -0.00273 -0.00088 0.00310 -0.01736 0.01975 + 33 6PZ -0.00178 -0.00355 0.00073 0.01793 -0.04344 + 34 7PX -0.00032 -0.00044 -0.00039 0.00304 -0.00710 + 35 7PY -0.00068 0.00019 0.00024 -0.00369 0.00423 + 36 7PZ -0.00028 -0.00064 0.00004 0.00236 -0.00559 + 37 8D 0 0.00018 0.00019 -0.00002 0.00071 -0.00118 + 38 8D+1 -0.00010 -0.00016 -0.00001 0.00094 -0.00224 + 39 8D-1 -0.00034 0.00002 0.00004 0.00041 -0.00107 + 40 8D+2 0.00025 0.00060 -0.00063 0.00095 -0.00135 + 41 8D-2 -0.00015 -0.00005 -0.00006 0.00053 -0.00125 + 42 9D 0 -0.00014 -0.00016 -0.00040 0.00496 -0.00817 + 43 9D+1 -0.00022 0.00004 -0.00015 -0.00159 0.00365 + 44 9D-1 -0.00021 -0.00020 0.00032 -0.00195 0.00311 + 45 9D+2 0.00020 -0.00064 0.00011 0.00803 -0.01304 + 46 9D-2 -0.00032 0.00011 -0.00012 -0.00095 0.00141 + 47 3 H 1S -0.00623 -0.00068 -0.00390 0.00181 -0.00536 + 48 2S -0.00156 0.00137 -0.00124 0.00316 -0.00243 + 49 3S 0.00019 0.00018 0.00014 -0.00018 0.00136 + 50 4PX 0.00011 0.00026 -0.00014 0.00001 0.00004 + 51 4PY 0.00038 0.00011 -0.00003 0.00045 -0.00046 + 52 4PZ 0.00053 0.00058 0.00029 -0.00033 0.00100 + 53 5PX 0.00020 -0.00003 -0.00007 0.00001 -0.00013 + 54 5PY -0.00015 0.00030 -0.00012 -0.00272 0.00550 + 55 5PZ 0.00002 0.00028 0.00000 -0.00182 0.00248 + 56 4 H 1S 0.00335 -0.01074 0.00418 0.00741 -0.01681 + 57 2S 0.00127 -0.00246 0.00042 0.01175 -0.02143 + 58 3S -0.00023 -0.00025 -0.00011 0.00149 -0.00304 + 59 4PX 0.00019 -0.00127 0.00031 0.00038 -0.00111 + 60 4PY -0.00001 0.00033 -0.00027 0.00053 -0.00088 + 61 4PZ -0.00019 -0.00018 0.00010 0.00002 -0.00011 + 62 5PX 0.00008 -0.00029 -0.00019 0.00307 -0.00539 + 63 5PY -0.00008 -0.00029 0.00045 -0.00238 0.00409 + 64 5PZ 0.00004 -0.00006 0.00006 -0.00005 0.00019 + 65 5 H 1S -0.00039 0.00070 0.00067 -0.03416 0.07010 + 66 2S 0.00041 0.00018 -0.00017 -0.00128 0.00776 + 67 3S 0.00004 0.00004 -0.00032 0.00078 -0.00125 + 68 4PX -0.00014 -0.00003 -0.00016 -0.00121 0.00200 + 69 4PY -0.00016 -0.00008 0.00016 -0.00153 0.00302 + 70 4PZ 0.00008 -0.00032 0.00003 0.00632 -0.01229 + 71 5PX -0.00007 -0.00008 0.00007 -0.00019 0.00061 + 72 5PY 0.00005 0.00052 -0.00029 0.00010 0.00157 + 73 5PZ 0.00004 -0.00051 0.00020 0.00144 -0.00499 + 74 6 H 1S -0.00130 0.00348 -0.00573 -0.03480 0.07242 + 75 2S 0.00035 0.00095 -0.00120 0.00232 0.00163 + 76 3S -0.00004 -0.00004 0.00030 -0.00024 0.00086 + 77 4PX 0.00010 -0.00047 0.00048 0.00649 -0.01271 + 78 4PY -0.00012 -0.00009 -0.00003 -0.00088 0.00183 + 79 4PZ -0.00015 -0.00005 -0.00010 -0.00105 0.00171 + 80 5PX -0.00017 -0.00040 0.00007 -0.00020 -0.00212 + 81 5PY 0.00042 0.00012 -0.00002 0.00194 -0.00218 + 82 5PZ 0.00001 -0.00019 -0.00002 0.00072 -0.00124 + 26 27 28 29 30 + 26 3S 0.21865 + 27 4S 0.05141 0.02268 + 28 5PX -0.09230 -0.02992 0.26076 + 29 5PY -0.03738 -0.01762 0.02309 0.18801 + 30 5PZ -0.10200 -0.05700 0.04691 0.02467 0.26584 + 31 6PX -0.08244 -0.02761 0.14785 0.03241 0.06295 + 32 6PY 0.00888 -0.00727 0.02418 0.09791 0.03006 + 33 6PZ -0.09028 -0.04050 0.06054 0.03082 0.15532 + 34 7PX -0.01641 -0.00617 0.02573 0.00222 0.01814 + 35 7PY 0.00275 0.00065 0.00762 0.01257 0.00268 + 36 7PZ -0.01512 -0.00758 0.01786 0.00684 0.02504 + 37 8D 0 -0.00166 -0.00136 -0.00642 -0.00689 0.01062 + 38 8D+1 -0.00396 -0.00137 0.00426 0.00231 0.00381 + 39 8D-1 -0.00107 0.00082 0.00350 0.00479 -0.00122 + 40 8D+2 -0.00176 0.00028 0.00938 -0.01156 -0.00163 + 41 8D-2 -0.00194 -0.00070 -0.00118 0.00304 0.00346 + 42 9D 0 -0.00869 -0.00012 0.00826 -0.00008 -0.00427 + 43 9D+1 0.00001 -0.00114 0.00848 -0.00078 0.00707 + 44 9D-1 0.00171 -0.00070 -0.00309 0.00357 0.00703 + 45 9D+2 -0.01311 -0.00275 -0.00440 0.00031 0.00470 + 46 9D-2 0.00042 0.00029 0.00637 0.00596 -0.00127 + 47 3 H 1S -0.00287 0.03144 -0.01453 -0.03105 -0.02999 + 48 2S 0.01420 0.02000 -0.03219 -0.01761 -0.03866 + 49 3S 0.00541 0.00265 -0.01015 -0.00352 -0.00774 + 50 4PX 0.00034 -0.00047 -0.00053 0.00009 0.00090 + 51 4PY -0.00042 -0.00117 0.00053 -0.00328 0.00062 + 52 4PZ 0.00289 -0.00121 0.00063 0.00236 -0.00034 + 53 5PX -0.00143 -0.00158 0.00205 -0.00204 0.00335 + 54 5PY 0.00447 0.00038 0.00335 0.00097 0.00122 + 55 5PZ 0.00188 -0.00015 0.00681 0.00136 -0.00065 + 56 4 H 1S -0.04520 -0.02707 0.02615 -0.01747 0.01648 + 57 2S -0.03687 -0.01519 0.04838 -0.00783 0.01817 + 58 3S -0.00714 -0.00259 0.01237 0.00401 0.00683 + 59 4PX -0.00412 -0.00210 0.00058 -0.00134 0.00007 + 60 4PY -0.00030 0.00047 -0.00109 -0.00332 0.00084 + 61 4PZ -0.00016 0.00085 0.00014 0.00027 -0.00095 + 62 5PX -0.00749 -0.00201 0.00580 -0.00199 0.00322 + 63 5PY 0.00319 -0.00094 -0.00433 0.00624 0.00469 + 64 5PZ -0.00041 -0.00026 0.00446 0.00013 -0.00107 + 65 5 H 1S 0.03291 -0.02117 -0.04659 -0.05956 0.17838 + 66 2S -0.00589 -0.01297 -0.01741 -0.01981 0.07156 + 67 3S -0.00290 -0.00131 0.00316 -0.00187 0.00346 + 68 4PX -0.00181 -0.00182 0.00884 -0.00048 0.00751 + 69 4PY 0.00071 -0.00140 -0.00019 0.00240 0.00893 + 70 4PZ -0.01000 -0.00030 0.00477 0.00762 -0.01058 + 71 5PX -0.00160 -0.00182 0.00163 0.00212 0.00771 + 72 5PY 0.00134 0.00014 0.00421 -0.00342 0.00104 + 73 5PZ -0.00620 -0.00174 0.00450 0.00421 0.00028 + 74 6 H 1S 0.03918 0.00724 0.18431 -0.04705 -0.04221 + 75 2S -0.00543 -0.00034 0.06421 -0.01663 -0.01613 + 76 3S 0.00077 -0.00002 0.00169 0.00200 0.00079 + 77 4PX -0.01030 -0.00183 -0.01207 0.00637 0.00465 + 78 4PY -0.00007 -0.00065 0.00713 0.00318 0.00027 + 79 4PZ -0.00217 -0.00209 0.00734 -0.00006 0.00942 + 80 5PX -0.00354 -0.00127 0.00002 0.00522 0.00308 + 81 5PY -0.00186 -0.00112 -0.00191 -0.00714 0.00286 + 82 5PZ -0.00331 -0.00145 0.00725 0.00084 0.00193 + 31 32 33 34 35 + 31 6PX 0.09227 + 32 6PY 0.02249 0.06445 + 33 6PZ 0.05807 0.02264 0.09882 + 34 7PX 0.01673 0.00244 0.01390 0.00334 + 35 7PY 0.00492 0.00931 0.00231 0.00062 0.00192 + 36 7PZ 0.01367 0.00533 0.01696 0.00293 0.00059 + 37 8D 0 -0.00249 -0.00312 0.00469 0.00003 -0.00064 + 38 8D+1 0.00312 0.00125 0.00298 0.00059 0.00019 + 39 8D-1 0.00216 0.00280 -0.00005 0.00023 0.00083 + 40 8D+2 0.00399 -0.00538 -0.00046 0.00084 -0.00045 + 41 8D-2 0.00007 0.00126 0.00194 -0.00001 -0.00004 + 42 9D 0 0.00455 -0.00205 -0.00058 0.00063 -0.00003 + 43 9D+1 0.00492 0.00137 0.00434 0.00107 0.00045 + 44 9D-1 -0.00077 0.00287 0.00335 0.00004 0.00042 + 45 9D+2 -0.00042 -0.00308 0.00369 0.00010 -0.00082 + 46 9D-2 0.00346 0.00383 0.00007 0.00036 0.00068 + 47 3 H 1S -0.01568 -0.03193 -0.02425 -0.00274 0.00265 + 48 2S -0.02370 -0.01570 -0.02786 -0.00486 0.00043 + 49 3S -0.00670 -0.00259 -0.00578 -0.00126 -0.00032 + 50 4PX -0.00021 0.00033 0.00036 -0.00010 -0.00028 + 51 4PY 0.00022 -0.00150 0.00045 0.00011 -0.00054 + 52 4PZ 0.00060 0.00356 0.00012 -0.00002 0.00012 + 53 5PX 0.00138 -0.00083 0.00211 0.00036 -0.00040 + 54 5PY 0.00141 0.00216 0.00037 0.00020 0.00035 + 55 5PZ 0.00346 0.00244 0.00027 0.00053 0.00052 + 56 4 H 1S 0.01822 -0.02323 0.02043 0.00612 -0.00461 + 57 2S 0.03014 -0.00528 0.01970 0.00636 -0.00065 + 58 3S 0.00800 0.00270 0.00577 0.00148 0.00055 + 59 4PX 0.00042 -0.00317 0.00085 0.00031 -0.00065 + 60 4PY -0.00073 -0.00178 0.00000 -0.00009 -0.00027 + 61 4PZ 0.00001 -0.00009 -0.00050 0.00004 0.00038 + 62 5PX 0.00383 -0.00209 0.00304 0.00081 -0.00037 + 63 5PY -0.00157 0.00415 0.00213 -0.00023 0.00034 + 64 5PZ 0.00229 0.00051 0.00005 0.00040 0.00025 + 65 5 H 1S -0.01421 -0.00774 0.08021 0.00427 -0.00325 + 66 2S -0.00282 -0.00519 0.03490 0.00189 -0.00290 + 67 3S 0.00197 -0.00126 0.00223 0.00041 -0.00047 + 68 4PX 0.00535 0.00115 0.00489 0.00114 0.00026 + 69 4PY 0.00090 0.00259 0.00464 0.00037 0.00029 + 70 4PZ 0.00305 0.00111 -0.00329 0.00003 0.00014 + 71 5PX 0.00192 0.00196 0.00447 0.00049 0.00011 + 72 5PY 0.00191 -0.00045 0.00051 0.00036 0.00001 + 73 5PZ 0.00332 0.00125 0.00175 0.00055 0.00016 + 74 6 H 1S 0.08105 -0.00354 -0.01263 0.01343 0.00486 + 75 2S 0.03092 -0.00330 -0.00206 0.00531 0.00184 + 76 3S 0.00120 0.00211 0.00074 0.00026 0.00062 + 77 4PX -0.00400 0.00067 0.00296 -0.00067 -0.00031 + 78 4PY 0.00388 0.00241 0.00103 0.00060 0.00042 + 79 4PZ 0.00486 0.00142 0.00580 0.00110 0.00026 + 80 5PX 0.00094 0.00184 0.00226 0.00012 0.00003 + 81 5PY -0.00090 -0.00375 0.00132 0.00011 -0.00072 + 82 5PZ 0.00431 0.00070 0.00224 0.00080 0.00017 + 36 37 38 39 40 + 36 7PZ 0.00328 + 37 8D 0 0.00044 0.00102 + 38 8D+1 0.00059 -0.00003 0.00013 + 39 8D-1 -0.00001 -0.00039 0.00008 0.00052 + 40 8D+2 0.00013 0.00014 0.00001 -0.00011 0.00127 + 41 8D-2 0.00027 0.00013 0.00006 -0.00010 -0.00031 + 42 9D 0 0.00000 -0.00043 0.00013 0.00028 0.00041 + 43 9D+1 0.00094 0.00007 0.00015 0.00011 0.00032 + 44 9D-1 0.00043 0.00024 0.00004 0.00009 -0.00046 + 45 9D+2 0.00030 0.00042 0.00010 -0.00019 -0.00020 + 46 9D-2 0.00025 -0.00047 0.00011 0.00026 -0.00012 + 47 3 H 1S -0.00826 -0.00116 -0.00058 0.00528 0.00022 + 48 2S -0.00690 -0.00054 -0.00093 0.00193 -0.00006 + 49 3S -0.00128 0.00004 -0.00025 -0.00002 -0.00012 + 50 4PX 0.00014 0.00015 0.00000 -0.00030 -0.00001 + 51 4PY 0.00022 0.00021 -0.00001 -0.00038 0.00028 + 52 4PZ 0.00034 0.00003 -0.00001 -0.00027 0.00012 + 53 5PX 0.00050 0.00022 0.00005 -0.00032 0.00019 + 54 5PY 0.00025 -0.00008 0.00002 -0.00001 0.00004 + 55 5PZ 0.00035 -0.00027 0.00006 0.00015 0.00029 + 56 4 H 1S 0.00490 -0.00061 0.00060 -0.00116 0.00094 + 57 2S 0.00485 -0.00039 0.00090 -0.00003 0.00259 + 58 3S 0.00128 -0.00020 0.00029 0.00023 0.00023 + 59 4PX 0.00021 -0.00012 0.00003 -0.00017 -0.00012 + 60 4PY -0.00010 0.00025 -0.00003 -0.00013 0.00019 + 61 4PZ -0.00021 -0.00015 0.00000 0.00037 -0.00002 + 62 5PX 0.00061 0.00008 0.00014 -0.00010 0.00035 + 63 5PY 0.00034 0.00008 0.00002 -0.00005 -0.00069 + 64 5PZ 0.00017 -0.00022 0.00004 0.00016 0.00022 + 65 5 H 1S 0.01124 0.01196 0.00025 -0.00476 -0.00043 + 66 2S 0.00511 0.00499 0.00030 -0.00275 -0.00021 + 67 3S 0.00049 0.00021 0.00008 -0.00034 0.00019 + 68 4PX 0.00107 0.00010 0.00017 0.00000 0.00032 + 69 4PY 0.00076 0.00033 0.00009 -0.00005 -0.00027 + 70 4PZ -0.00040 -0.00086 0.00011 0.00035 -0.00008 + 71 5PX 0.00081 0.00026 0.00011 -0.00012 -0.00014 + 72 5PY 0.00023 0.00012 0.00002 -0.00009 0.00047 + 73 5PZ 0.00043 -0.00030 0.00013 0.00017 -0.00007 + 74 6 H 1S 0.00459 -0.00641 0.00101 0.00192 0.01066 + 75 2S 0.00170 -0.00220 0.00047 0.00134 0.00432 + 76 3S 0.00015 -0.00015 0.00003 0.00035 0.00001 + 77 4PX -0.00005 0.00043 0.00004 0.00000 -0.00084 + 78 4PY 0.00047 -0.00034 0.00011 0.00013 0.00007 + 79 4PZ 0.00116 0.00022 0.00018 -0.00003 0.00021 + 80 5PX 0.00038 -0.00005 0.00010 -0.00003 -0.00044 + 81 5PY 0.00016 0.00052 -0.00004 -0.00035 0.00044 + 82 5PZ 0.00062 -0.00017 0.00013 0.00007 0.00025 + 41 42 43 44 45 + 41 8D-2 0.00042 + 42 9D 0 0.00000 0.00093 + 43 9D+1 -0.00008 -0.00005 0.00059 + 44 9D-1 0.00004 -0.00042 0.00018 0.00047 + 45 9D+2 0.00021 0.00036 -0.00042 -0.00008 0.00129 + 46 9D-2 0.00020 0.00021 0.00014 -0.00005 -0.00037 + 47 3 H 1S 0.00011 0.00649 0.00033 0.00039 0.00070 + 48 2S -0.00025 0.00207 -0.00136 -0.00041 0.00018 + 49 3S -0.00020 -0.00015 -0.00040 -0.00004 0.00004 + 50 4PX 0.00035 -0.00012 -0.00011 -0.00014 0.00003 + 51 4PY -0.00001 -0.00018 -0.00003 -0.00016 0.00008 + 52 4PZ -0.00011 -0.00057 -0.00007 -0.00008 -0.00032 + 53 5PX 0.00009 -0.00013 0.00009 -0.00007 0.00008 + 54 5PY 0.00013 -0.00018 0.00025 0.00005 -0.00052 + 55 5PZ -0.00021 -0.00005 0.00027 -0.00004 -0.00051 + 56 4 H 1S -0.00603 -0.00034 0.00158 0.00130 0.00348 + 57 2S -0.00224 0.00108 0.00165 -0.00035 0.00095 + 58 3S 0.00001 0.00033 0.00046 0.00004 -0.00004 + 59 4PX -0.00038 0.00010 0.00004 0.00010 0.00047 + 60 4PY 0.00021 0.00008 -0.00005 -0.00012 0.00009 + 61 4PZ -0.00030 0.00015 0.00010 0.00015 -0.00005 + 62 5PX 0.00001 0.00036 0.00011 -0.00017 0.00040 + 63 5PY 0.00012 -0.00057 0.00003 0.00042 -0.00012 + 64 5PZ -0.00030 0.00008 0.00017 -0.00001 -0.00019 + 65 5 H 1S 0.00200 -0.00916 0.00520 0.00623 -0.00068 + 66 2S 0.00195 -0.00292 0.00115 0.00156 0.00137 + 67 3S 0.00038 0.00011 0.00005 -0.00019 0.00018 + 68 4PX 0.00000 -0.00002 0.00052 0.00011 -0.00026 + 69 4PY 0.00016 -0.00040 0.00028 0.00038 -0.00011 + 70 4PZ -0.00002 0.00091 -0.00053 -0.00053 0.00058 + 71 5PX 0.00020 -0.00024 0.00021 0.00020 0.00003 + 72 5PY 0.00003 -0.00001 0.00020 -0.00015 -0.00030 + 73 5PZ -0.00017 0.00027 0.00001 -0.00002 0.00028 + 74 6 H 1S -0.00385 0.00403 0.00741 -0.00335 -0.01074 + 75 2S -0.00268 0.00194 0.00218 -0.00127 -0.00246 + 76 3S -0.00043 -0.00012 0.00020 0.00023 -0.00025 + 77 4PX 0.00031 0.00002 -0.00067 0.00019 0.00127 + 78 4PY -0.00004 0.00009 0.00025 -0.00001 -0.00033 + 79 4PZ 0.00005 -0.00010 0.00051 0.00019 -0.00018 + 80 5PX 0.00034 0.00008 -0.00008 0.00008 0.00029 + 81 5PY -0.00018 -0.00018 -0.00001 -0.00008 0.00029 + 82 5PZ -0.00016 0.00016 0.00025 -0.00004 -0.00006 + 46 47 48 49 50 + 46 9D-2 0.00054 + 47 3 H 1S 0.00067 0.20740 + 48 2S -0.00017 0.07531 0.03408 + 49 3S -0.00032 0.00300 0.00277 0.00063 + 50 4PX 0.00016 -0.00494 -0.00163 -0.00019 0.00052 + 51 4PY -0.00016 -0.00775 -0.00277 -0.00008 0.00026 + 52 4PZ 0.00003 -0.01760 -0.00543 -0.00011 0.00041 + 53 5PX -0.00007 -0.00561 -0.00257 -0.00022 0.00025 + 54 5PY 0.00029 -0.00176 -0.00103 -0.00024 0.00021 + 55 5PZ 0.00020 -0.00462 -0.00187 -0.00020 -0.00004 + 56 4 H 1S -0.00573 -0.03268 -0.02504 0.00076 -0.00656 + 57 2S -0.00120 -0.02533 -0.01579 -0.00133 -0.00181 + 58 3S 0.00030 -0.00105 -0.00208 -0.00059 -0.00007 + 59 4PX -0.00048 0.00112 -0.00105 0.00010 -0.00056 + 60 4PY 0.00003 0.00174 0.00090 -0.00002 0.00025 + 61 4PZ -0.00010 0.00657 0.00234 0.00020 -0.00051 + 62 5PX -0.00007 -0.00026 -0.00102 -0.00026 0.00000 + 63 5PY 0.00002 -0.00436 -0.00194 -0.00005 0.00004 + 64 5PZ -0.00002 -0.00111 -0.00065 -0.00003 -0.00026 + 65 5 H 1S -0.00390 -0.02299 -0.02283 -0.00229 0.00164 + 66 2S -0.00124 -0.02283 -0.01358 -0.00153 0.00216 + 67 3S 0.00014 -0.00229 -0.00153 -0.00036 0.00048 + 68 4PX 0.00014 -0.00164 -0.00216 -0.00048 0.00001 + 69 4PY 0.00003 -0.00190 -0.00159 -0.00024 0.00007 + 70 4PZ 0.00029 -0.00035 0.00075 0.00002 -0.00004 + 71 5PX 0.00007 -0.00344 -0.00212 -0.00031 0.00018 + 72 5PY 0.00012 -0.00244 -0.00090 -0.00019 0.00023 + 73 5PZ 0.00000 -0.00179 -0.00122 -0.00012 -0.00024 + 74 6 H 1S 0.00418 0.00406 -0.01257 -0.00465 -0.00153 + 75 2S 0.00042 -0.00482 -0.00459 -0.00092 -0.00181 + 76 3S -0.00011 -0.00036 -0.00012 0.00011 -0.00048 + 77 4PX -0.00031 -0.00008 0.00099 0.00027 0.00005 + 78 4PY 0.00027 -0.00189 -0.00148 -0.00030 -0.00002 + 79 4PZ 0.00010 -0.00185 -0.00225 -0.00048 0.00004 + 80 5PX 0.00019 0.00028 -0.00056 -0.00023 0.00019 + 81 5PY -0.00045 -0.00467 -0.00151 0.00010 0.00003 + 82 5PZ 0.00006 -0.00229 -0.00170 -0.00026 -0.00012 + 51 52 53 54 55 + 51 4PY 0.00043 + 52 4PZ 0.00061 0.00180 + 53 5PX 0.00032 0.00035 0.00030 + 54 5PY 0.00003 0.00021 0.00009 0.00036 + 55 5PZ 0.00010 0.00057 0.00004 0.00020 0.00047 + 56 4 H 1S 0.00151 -0.00123 0.00096 -0.00456 0.00071 + 57 2S 0.00119 0.00134 0.00093 -0.00111 0.00164 + 58 3S -0.00004 0.00001 0.00009 0.00012 0.00029 + 59 4PX 0.00002 -0.00065 0.00005 -0.00044 -0.00021 + 60 4PY 0.00005 -0.00011 0.00007 0.00008 -0.00015 + 61 4PZ -0.00034 -0.00051 -0.00031 -0.00019 0.00001 + 62 5PX 0.00013 -0.00016 0.00017 -0.00013 -0.00004 + 63 5PY -0.00001 0.00028 0.00003 0.00011 0.00000 + 64 5PZ 0.00000 0.00015 -0.00004 -0.00005 0.00026 + 65 5 H 1S 0.00190 -0.00035 0.00344 0.00244 -0.00179 + 66 2S 0.00159 0.00075 0.00212 0.00090 -0.00122 + 67 3S 0.00024 0.00002 0.00031 0.00019 -0.00012 + 68 4PX 0.00007 0.00004 0.00018 0.00023 0.00024 + 69 4PY -0.00001 0.00008 0.00010 0.00018 0.00002 + 70 4PZ -0.00008 0.00013 -0.00019 -0.00035 0.00005 + 71 5PX 0.00010 0.00019 0.00018 0.00016 0.00003 + 72 5PY 0.00018 0.00035 0.00016 0.00023 0.00021 + 73 5PZ -0.00002 0.00005 -0.00003 -0.00021 0.00012 + 74 6 H 1S 0.00066 0.00037 0.00102 0.00431 0.00677 + 75 2S 0.00032 0.00120 -0.00004 0.00017 0.00286 + 76 3S -0.00015 0.00020 -0.00020 -0.00011 0.00031 + 77 4PX -0.00009 -0.00004 -0.00013 -0.00054 -0.00055 + 78 4PY 0.00000 0.00014 0.00004 0.00018 0.00027 + 79 4PZ 0.00007 0.00005 0.00019 0.00022 0.00019 + 80 5PX -0.00007 -0.00022 0.00005 0.00003 -0.00020 + 81 5PY 0.00036 0.00037 0.00024 -0.00017 -0.00001 + 82 5PZ 0.00007 0.00014 0.00008 0.00001 0.00024 + 56 57 58 59 60 + 56 4 H 1S 0.20703 + 57 2S 0.06527 0.03016 + 58 3S 0.00217 0.00264 0.00072 + 59 4PX 0.01828 0.00472 0.00009 0.00190 + 60 4PY -0.00575 -0.00173 -0.00011 -0.00046 0.00029 + 61 4PZ 0.00464 0.00111 0.00006 0.00041 -0.00020 + 62 5PX 0.00354 0.00220 0.00030 0.00036 0.00003 + 63 5PY 0.00110 -0.00066 -0.00005 0.00009 -0.00017 + 64 5PZ 0.00498 0.00235 0.00021 0.00029 -0.00021 + 65 5 H 1S 0.00406 -0.00482 -0.00036 0.00008 0.00189 + 66 2S -0.01257 -0.00459 -0.00012 -0.00099 0.00148 + 67 3S -0.00465 -0.00092 0.00011 -0.00027 0.00030 + 68 4PX 0.00153 0.00181 0.00048 0.00005 -0.00002 + 69 4PY -0.00066 -0.00032 0.00015 -0.00009 0.00000 + 70 4PZ 0.00037 0.00120 0.00020 0.00004 -0.00014 + 71 5PX -0.00102 0.00004 0.00020 -0.00013 0.00004 + 72 5PY -0.00431 -0.00017 0.00011 -0.00054 0.00018 + 73 5PZ 0.00677 0.00286 0.00031 0.00055 -0.00027 + 74 6 H 1S 0.02595 0.03190 0.00629 0.00095 -0.00107 + 75 2S 0.03190 0.02160 0.00248 0.00138 -0.00117 + 76 3S 0.00629 0.00248 0.00017 0.00029 -0.00034 + 77 4PX -0.00095 -0.00138 -0.00029 -0.00003 0.00005 + 78 4PY 0.00107 0.00117 0.00034 0.00005 -0.00013 + 79 4PZ 0.00107 0.00150 0.00045 0.00001 0.00000 + 80 5PX -0.00204 -0.00110 0.00011 0.00002 0.00005 + 81 5PY 0.00442 0.00200 -0.00011 0.00023 0.00004 + 82 5PZ 0.00450 0.00262 0.00038 0.00030 -0.00015 + 61 62 63 64 65 + 61 4PZ 0.00053 + 62 5PX -0.00004 0.00039 + 63 5PY -0.00006 -0.00024 0.00058 + 64 5PZ 0.00022 0.00006 -0.00006 0.00029 + 65 5 H 1S -0.00185 -0.00028 0.00467 -0.00229 0.20740 + 66 2S -0.00225 0.00056 0.00151 -0.00170 0.07531 + 67 3S -0.00048 0.00023 -0.00010 -0.00026 0.00300 + 68 4PX -0.00004 0.00019 0.00003 0.00012 0.00494 + 69 4PY -0.00007 -0.00007 0.00036 -0.00007 0.00775 + 70 4PZ 0.00005 0.00022 -0.00037 0.00014 -0.01760 + 71 5PX -0.00019 0.00005 0.00024 -0.00008 0.00561 + 72 5PY -0.00022 0.00003 -0.00017 -0.00001 0.00176 + 73 5PZ 0.00019 0.00020 0.00001 0.00024 -0.00462 + 74 6 H 1S 0.00107 0.00204 -0.00442 0.00450 -0.03268 + 75 2S 0.00150 0.00110 -0.00200 0.00262 -0.02533 + 76 3S 0.00045 -0.00011 0.00011 0.00038 -0.00105 + 77 4PX -0.00001 0.00002 0.00023 -0.00030 -0.00112 + 78 4PY 0.00000 0.00005 0.00004 0.00015 -0.00174 + 79 4PZ -0.00006 0.00017 0.00010 0.00007 0.00657 + 80 5PX -0.00017 0.00007 0.00018 -0.00020 0.00026 + 81 5PY -0.00010 0.00018 -0.00012 0.00006 0.00436 + 82 5PZ 0.00007 0.00020 -0.00006 0.00023 -0.00111 + 66 67 68 69 70 + 66 2S 0.03408 + 67 3S 0.00277 0.00063 + 68 4PX 0.00163 0.00019 0.00052 + 69 4PY 0.00277 0.00008 0.00026 0.00043 + 70 4PZ -0.00543 -0.00011 -0.00041 -0.00061 0.00180 + 71 5PX 0.00257 0.00022 0.00025 0.00032 -0.00035 + 72 5PY 0.00103 0.00024 0.00021 0.00003 -0.00021 + 73 5PZ -0.00187 -0.00020 0.00004 -0.00010 0.00057 + 74 6 H 1S -0.02504 0.00076 0.00656 -0.00151 -0.00123 + 75 2S -0.01579 -0.00133 0.00181 -0.00119 0.00134 + 76 3S -0.00208 -0.00059 0.00007 0.00004 0.00001 + 77 4PX 0.00105 -0.00010 -0.00056 0.00002 0.00065 + 78 4PY -0.00090 0.00002 0.00025 0.00005 0.00011 + 79 4PZ 0.00234 0.00020 0.00051 0.00034 -0.00051 + 80 5PX 0.00102 0.00026 0.00000 0.00013 0.00016 + 81 5PY 0.00194 0.00005 0.00004 -0.00001 -0.00028 + 82 5PZ -0.00065 -0.00003 0.00026 0.00000 0.00015 + 71 72 73 74 75 + 71 5PX 0.00030 + 72 5PY 0.00009 0.00036 + 73 5PZ -0.00004 -0.00020 0.00047 + 74 6 H 1S -0.00096 0.00456 0.00071 0.20703 + 75 2S -0.00093 0.00111 0.00164 0.06527 0.03016 + 76 3S -0.00009 -0.00012 0.00029 0.00217 0.00264 + 77 4PX 0.00005 -0.00044 0.00021 -0.01828 -0.00472 + 78 4PY 0.00007 0.00008 0.00015 0.00575 0.00173 + 79 4PZ 0.00031 0.00019 0.00001 0.00464 0.00111 + 80 5PX 0.00017 -0.00013 0.00004 -0.00354 -0.00220 + 81 5PY 0.00003 0.00011 0.00000 -0.00110 0.00066 + 82 5PZ 0.00004 0.00005 0.00026 0.00498 0.00235 + 76 77 78 79 80 + 76 3S 0.00072 + 77 4PX -0.00009 0.00190 + 78 4PY 0.00011 -0.00046 0.00029 + 79 4PZ 0.00006 -0.00041 0.00020 0.00053 + 80 5PX -0.00030 0.00036 0.00003 0.00004 0.00039 + 81 5PY 0.00005 0.00009 -0.00017 0.00006 -0.00024 + 82 5PZ 0.00021 -0.00029 0.00021 0.00022 -0.00006 + 81 82 + 81 5PY 0.00058 + 82 5PZ 0.00006 0.00029 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03675 + 2 2S -0.06979 0.18557 + 3 3S -0.10284 0.18285 0.21865 + 4 4S -0.02131 0.03061 0.05141 0.02268 + 5 5PX -0.01298 0.02815 0.09230 0.02992 0.26076 + 6 5PY -0.01031 0.02232 0.03738 0.01762 0.02309 + 7 5PZ 0.01468 -0.03263 -0.10200 -0.05700 -0.04691 + 8 6PX -0.01637 0.03925 0.08244 0.02761 0.14785 + 9 6PY 0.01736 -0.01975 -0.00888 0.00727 0.02418 + 10 6PZ 0.01793 -0.04344 -0.09028 -0.04050 -0.06054 + 11 7PX -0.00304 0.00710 0.01641 0.00617 0.02573 + 12 7PY 0.00369 -0.00423 -0.00275 -0.00065 0.00762 + 13 7PZ 0.00236 -0.00559 -0.01512 -0.00758 -0.01786 + 14 8D 0 0.00071 -0.00118 -0.00166 -0.00136 0.00642 + 15 8D+1 -0.00094 0.00224 0.00396 0.00137 0.00426 + 16 8D-1 -0.00041 0.00107 0.00107 -0.00082 0.00350 + 17 8D+2 0.00095 -0.00135 -0.00176 0.00028 -0.00938 + 18 8D-2 0.00053 -0.00125 -0.00194 -0.00070 0.00118 + 19 9D 0 0.00496 -0.00817 -0.00869 -0.00012 -0.00826 + 20 9D+1 0.00159 -0.00365 -0.00001 0.00114 0.00848 + 21 9D-1 0.00195 -0.00311 -0.00171 0.00070 -0.00309 + 22 9D+2 0.00803 -0.01304 -0.01311 -0.00275 0.00440 + 23 9D-2 -0.00095 0.00141 0.00042 0.00029 -0.00637 + 24 2 N 1S 0.00195 -0.00378 0.02135 0.00859 -0.00035 + 25 2S -0.00378 0.00421 -0.03224 -0.01223 0.00072 + 26 3S 0.02135 -0.03224 -0.06933 -0.02426 0.00240 + 27 4S 0.00859 -0.01223 -0.02426 -0.01424 0.01107 + 28 5PX 0.00035 -0.00072 -0.00240 -0.01107 -0.00898 + 29 5PY -0.02420 0.05008 0.05191 0.00100 -0.00218 + 30 5PZ -0.00226 0.00387 0.01850 0.03605 -0.00109 + 31 6PX -0.00160 0.00234 0.00673 -0.00026 -0.00835 + 32 6PY 0.00722 -0.00234 -0.00861 -0.00576 -0.00788 + 33 6PZ -0.00371 0.00811 0.02023 0.02107 -0.00721 + 34 7PX -0.00034 0.00055 0.00117 0.00104 -0.00338 + 35 7PY 0.00243 -0.00267 -0.00693 -0.00382 -0.00362 + 36 7PZ -0.00105 0.00141 0.00372 0.00341 -0.00193 + 37 8D 0 0.00167 -0.00336 -0.00181 0.00218 0.00134 + 38 8D+1 -0.00041 0.00075 0.00117 0.00039 -0.00005 + 39 8D-1 0.00008 -0.00040 -0.00301 -0.00251 -0.00272 + 40 8D+2 0.00342 -0.00690 -0.00693 -0.00139 -0.00111 + 41 8D-2 -0.00102 0.00223 0.00508 0.00193 0.00905 + 42 9D 0 -0.00196 0.00261 0.00333 -0.00082 0.00285 + 43 9D+1 0.00018 -0.00044 -0.00210 -0.00040 -0.00198 + 44 9D-1 -0.00038 0.00153 -0.00016 0.00032 -0.00296 + 45 9D+2 -0.00342 0.00405 0.00759 0.00298 0.00100 + 46 9D-2 -0.00039 0.00052 0.00093 -0.00076 0.00542 + 47 3 H 1S -0.03416 0.07010 0.03291 -0.02117 0.04659 + 48 2S -0.00128 0.00776 -0.00589 -0.01297 0.01741 + 49 3S 0.00078 -0.00125 -0.00290 -0.00131 -0.00316 + 50 4PX 0.00121 -0.00200 0.00181 0.00182 0.00884 + 51 4PY 0.00153 -0.00302 -0.00071 0.00140 -0.00019 + 52 4PZ 0.00632 -0.01229 -0.01000 -0.00030 -0.00477 + 53 5PX 0.00019 -0.00061 0.00160 0.00182 0.00163 + 54 5PY -0.00010 -0.00157 -0.00134 -0.00014 0.00421 + 55 5PZ 0.00144 -0.00499 -0.00620 -0.00174 -0.00450 + 56 4 H 1S -0.03480 0.07242 0.03918 0.00724 -0.18431 + 57 2S 0.00232 0.00163 -0.00543 -0.00034 -0.06421 + 58 3S -0.00024 0.00086 0.00077 -0.00002 -0.00169 + 59 4PX -0.00649 0.01271 0.01030 0.00183 -0.01207 + 60 4PY 0.00088 -0.00183 0.00007 0.00065 0.00713 + 61 4PZ -0.00105 0.00171 -0.00217 -0.00209 -0.00734 + 62 5PX 0.00020 0.00212 0.00354 0.00127 0.00002 + 63 5PY -0.00194 0.00218 0.00186 0.00112 -0.00191 + 64 5PZ 0.00072 -0.00124 -0.00331 -0.00145 -0.00725 + 65 5 H 1S 0.00181 -0.00536 -0.00287 0.03144 0.01453 + 66 2S 0.00316 -0.00243 0.01420 0.02000 0.03219 + 67 3S -0.00018 0.00136 0.00541 0.00265 0.01015 + 68 4PX -0.00001 -0.00004 -0.00034 0.00047 -0.00053 + 69 4PY -0.00045 0.00046 0.00042 0.00117 0.00053 + 70 4PZ -0.00033 0.00100 0.00289 -0.00121 -0.00063 + 71 5PX -0.00001 0.00013 0.00143 0.00158 0.00205 + 72 5PY 0.00272 -0.00550 -0.00447 -0.00038 0.00335 + 73 5PZ -0.00182 0.00248 0.00188 -0.00015 -0.00681 + 74 6 H 1S 0.00741 -0.01681 -0.04520 -0.02707 -0.02615 + 75 2S 0.01175 -0.02143 -0.03687 -0.01519 -0.04838 + 76 3S 0.00149 -0.00304 -0.00714 -0.00259 -0.01237 + 77 4PX -0.00038 0.00111 0.00412 0.00210 0.00058 + 78 4PY -0.00053 0.00088 0.00030 -0.00047 -0.00109 + 79 4PZ 0.00002 -0.00011 -0.00016 0.00085 -0.00014 + 80 5PX -0.00307 0.00539 0.00749 0.00201 0.00580 + 81 5PY 0.00238 -0.00409 -0.00319 0.00094 -0.00433 + 82 5PZ -0.00005 0.00019 -0.00041 -0.00026 -0.00446 + 6 7 8 9 10 + 6 5PY 0.18801 + 7 5PZ -0.02467 0.26584 + 8 6PX 0.03241 -0.06295 0.09227 + 9 6PY 0.09791 -0.03006 0.02249 0.06445 + 10 6PZ -0.03082 0.15532 -0.05807 -0.02264 0.09882 + 11 7PX 0.00222 -0.01814 0.01673 0.00244 -0.01390 + 12 7PY 0.01257 -0.00268 0.00492 0.00931 -0.00231 + 13 7PZ -0.00684 0.02504 -0.01367 -0.00533 0.01696 + 14 8D 0 0.00689 0.01062 0.00249 0.00312 0.00469 + 15 8D+1 0.00231 -0.00381 0.00312 0.00125 -0.00298 + 16 8D-1 0.00479 0.00122 0.00216 0.00280 0.00005 + 17 8D+2 0.01156 -0.00163 -0.00399 0.00538 -0.00046 + 18 8D-2 -0.00304 0.00346 -0.00007 -0.00126 0.00194 + 19 9D 0 0.00008 -0.00427 -0.00455 0.00205 -0.00058 + 20 9D+1 -0.00078 -0.00707 0.00492 0.00137 -0.00434 + 21 9D-1 0.00357 -0.00703 -0.00077 0.00287 -0.00335 + 22 9D+2 -0.00031 0.00470 0.00042 0.00308 0.00369 + 23 9D-2 -0.00596 -0.00127 -0.00346 -0.00383 0.00007 + 24 2 N 1S 0.02420 -0.00226 0.00160 -0.00722 -0.00371 + 25 2S -0.05008 0.00387 -0.00234 0.00234 0.00811 + 26 3S -0.05191 0.01850 -0.00673 0.00861 0.02023 + 27 4S -0.00100 0.03605 0.00026 0.00576 0.02107 + 28 5PX -0.00218 0.00109 -0.00835 -0.00788 0.00721 + 29 5PY -0.15861 0.00556 -0.01005 -0.10587 0.00673 + 30 5PZ -0.00556 -0.00923 0.00150 -0.01238 -0.01176 + 31 6PX -0.01005 -0.00150 -0.00654 -0.01452 0.00209 + 32 6PY -0.10587 0.01238 -0.01452 -0.05854 0.01450 + 33 6PZ -0.00673 -0.01176 -0.00209 -0.01450 -0.00954 + 34 7PX 0.00184 -0.00062 -0.00175 -0.00070 -0.00005 + 35 7PY -0.01525 0.01291 -0.00507 -0.00871 0.00887 + 36 7PZ -0.00314 -0.00602 -0.00048 -0.00304 -0.00333 + 37 8D 0 0.00598 -0.00178 0.00122 0.00400 -0.00160 + 38 8D+1 -0.00093 -0.00015 -0.00005 -0.00112 -0.00013 + 39 8D-1 -0.00461 0.00970 -0.00311 -0.00364 0.00602 + 40 8D+2 0.00968 0.00054 -0.00069 0.00661 0.00090 + 41 8D-2 -0.00130 -0.00299 0.00528 -0.00077 -0.00300 + 42 9D 0 0.00466 0.00393 0.00146 0.00058 0.00142 + 43 9D+1 -0.00052 0.00241 -0.00146 0.00001 0.00172 + 44 9D-1 -0.00438 0.00290 -0.00201 -0.00273 0.00178 + 45 9D+2 0.00639 -0.00386 0.00193 0.00088 -0.00355 + 46 9D-2 -0.00589 0.00151 0.00216 -0.00310 0.00073 + 47 3 H 1S 0.05956 0.17838 0.01421 0.00774 0.08021 + 48 2S 0.01981 0.07156 0.00282 0.00519 0.03490 + 49 3S 0.00187 0.00346 -0.00197 0.00126 0.00223 + 50 4PX -0.00048 -0.00751 0.00535 0.00115 -0.00489 + 51 4PY 0.00240 -0.00893 0.00090 0.00259 -0.00464 + 52 4PZ -0.00762 -0.01058 -0.00305 -0.00111 -0.00329 + 53 5PX 0.00212 -0.00771 0.00192 0.00196 -0.00447 + 54 5PY -0.00342 -0.00104 0.00191 -0.00045 -0.00051 + 55 5PZ -0.00421 0.00028 -0.00332 -0.00125 0.00175 + 56 4 H 1S 0.04705 -0.04221 -0.08105 0.00354 -0.01263 + 57 2S 0.01663 -0.01613 -0.03092 0.00330 -0.00206 + 58 3S -0.00200 0.00079 -0.00120 -0.00211 0.00074 + 59 4PX 0.00637 -0.00465 -0.00400 0.00067 -0.00296 + 60 4PY 0.00318 -0.00027 0.00388 0.00241 -0.00103 + 61 4PZ 0.00006 0.00942 -0.00486 -0.00142 0.00580 + 62 5PX 0.00522 -0.00308 0.00094 0.00184 -0.00226 + 63 5PY -0.00714 -0.00286 -0.00090 -0.00375 -0.00132 + 64 5PZ -0.00084 0.00193 -0.00431 -0.00070 0.00224 + 65 5 H 1S 0.03105 -0.02999 0.01568 0.03193 -0.02425 + 66 2S 0.01761 -0.03866 0.02370 0.01570 -0.02786 + 67 3S 0.00352 -0.00774 0.00670 0.00259 -0.00578 + 68 4PX 0.00009 -0.00090 -0.00021 0.00033 -0.00036 + 69 4PY -0.00328 -0.00062 0.00022 -0.00150 -0.00045 + 70 4PZ -0.00236 -0.00034 -0.00060 -0.00356 0.00012 + 71 5PX -0.00204 -0.00335 0.00138 -0.00083 -0.00211 + 72 5PY 0.00097 -0.00122 0.00141 0.00216 -0.00037 + 73 5PZ -0.00136 -0.00065 -0.00346 -0.00244 0.00027 + 74 6 H 1S 0.01747 0.01648 -0.01822 0.02323 0.02043 + 75 2S 0.00783 0.01817 -0.03014 0.00528 0.01970 + 76 3S -0.00401 0.00683 -0.00800 -0.00270 0.00577 + 77 4PX -0.00134 -0.00007 0.00042 -0.00317 -0.00085 + 78 4PY -0.00332 -0.00084 -0.00073 -0.00178 0.00000 + 79 4PZ -0.00027 -0.00095 -0.00001 0.00009 -0.00050 + 80 5PX -0.00199 -0.00322 0.00383 -0.00209 -0.00304 + 81 5PY 0.00624 -0.00469 -0.00157 0.00415 -0.00213 + 82 5PZ -0.00013 -0.00107 -0.00229 -0.00051 0.00005 + 11 12 13 14 15 + 11 7PX 0.00334 + 12 7PY 0.00062 0.00192 + 13 7PZ -0.00293 -0.00059 0.00328 + 14 8D 0 -0.00003 0.00064 0.00044 0.00102 + 15 8D+1 0.00059 0.00019 -0.00059 0.00003 0.00013 + 16 8D-1 0.00023 0.00083 0.00001 0.00039 0.00008 + 17 8D+2 -0.00084 0.00045 0.00013 0.00014 -0.00001 + 18 8D-2 0.00001 0.00004 0.00027 0.00013 -0.00006 + 19 9D 0 -0.00063 0.00003 0.00000 -0.00043 -0.00013 + 20 9D+1 0.00107 0.00045 -0.00094 -0.00007 0.00015 + 21 9D-1 0.00004 0.00042 -0.00043 -0.00024 0.00004 + 22 9D+2 -0.00010 0.00082 0.00030 0.00042 -0.00010 + 23 9D-2 -0.00036 -0.00068 0.00025 -0.00047 -0.00011 + 24 2 N 1S 0.00034 -0.00243 -0.00105 0.00167 0.00041 + 25 2S -0.00055 0.00267 0.00141 -0.00336 -0.00075 + 26 3S -0.00117 0.00693 0.00372 -0.00181 -0.00117 + 27 4S -0.00104 0.00382 0.00341 0.00218 -0.00039 + 28 5PX -0.00338 -0.00362 0.00193 -0.00134 -0.00005 + 29 5PY 0.00184 -0.01525 0.00314 -0.00598 -0.00093 + 30 5PZ 0.00062 -0.01291 -0.00602 -0.00178 0.00015 + 31 6PX -0.00175 -0.00507 0.00048 -0.00122 -0.00005 + 32 6PY -0.00070 -0.00871 0.00304 -0.00400 -0.00112 + 33 6PZ 0.00005 -0.00887 -0.00333 -0.00160 0.00013 + 34 7PX -0.00047 -0.00099 -0.00008 -0.00019 0.00000 + 35 7PY -0.00099 -0.00119 0.00156 -0.00013 -0.00033 + 36 7PZ 0.00008 -0.00156 -0.00072 -0.00061 0.00004 + 37 8D 0 0.00019 0.00013 -0.00061 0.00019 0.00006 + 38 8D+1 0.00000 -0.00033 -0.00004 -0.00006 0.00000 + 39 8D-1 -0.00073 -0.00043 0.00109 0.00022 -0.00017 + 40 8D+2 -0.00043 0.00095 0.00007 0.00038 0.00001 + 41 8D-2 0.00103 -0.00011 -0.00078 0.00007 0.00016 + 42 9D 0 0.00001 0.00024 0.00025 0.00050 0.00007 + 43 9D+1 -0.00040 -0.00030 0.00022 -0.00007 -0.00006 + 44 9D-1 -0.00032 -0.00068 0.00028 -0.00018 -0.00010 + 45 9D+2 0.00044 -0.00019 -0.00064 0.00019 0.00016 + 46 9D-2 0.00039 -0.00024 0.00004 -0.00002 0.00001 + 47 3 H 1S -0.00427 0.00325 0.01124 0.01196 -0.00025 + 48 2S -0.00189 0.00290 0.00511 0.00499 -0.00030 + 49 3S -0.00041 0.00047 0.00049 0.00021 -0.00008 + 50 4PX 0.00114 0.00026 -0.00107 -0.00010 0.00017 + 51 4PY 0.00037 0.00029 -0.00076 -0.00033 0.00009 + 52 4PZ -0.00003 -0.00014 -0.00040 -0.00086 -0.00011 + 53 5PX 0.00049 0.00011 -0.00081 -0.00026 0.00011 + 54 5PY 0.00036 0.00001 -0.00023 -0.00012 0.00002 + 55 5PZ -0.00055 -0.00016 0.00043 -0.00030 -0.00013 + 56 4 H 1S -0.01343 -0.00486 0.00459 -0.00641 -0.00101 + 57 2S -0.00531 -0.00184 0.00170 -0.00220 -0.00047 + 58 3S -0.00026 -0.00062 0.00015 -0.00015 -0.00003 + 59 4PX -0.00067 -0.00031 0.00005 -0.00043 0.00004 + 60 4PY 0.00060 0.00042 -0.00047 0.00034 0.00011 + 61 4PZ -0.00110 -0.00026 0.00116 0.00022 -0.00018 + 62 5PX 0.00012 0.00003 -0.00038 0.00005 0.00010 + 63 5PY 0.00011 -0.00072 -0.00016 -0.00052 -0.00004 + 64 5PZ -0.00080 -0.00017 0.00062 -0.00017 -0.00013 + 65 5 H 1S 0.00274 -0.00265 -0.00826 -0.00116 0.00058 + 66 2S 0.00486 -0.00043 -0.00690 -0.00054 0.00093 + 67 3S 0.00126 0.00032 -0.00128 0.00004 0.00025 + 68 4PX -0.00010 -0.00028 -0.00014 -0.00015 0.00000 + 69 4PY 0.00011 -0.00054 -0.00022 -0.00021 -0.00001 + 70 4PZ 0.00002 -0.00012 0.00034 0.00003 0.00001 + 71 5PX 0.00036 -0.00040 -0.00050 -0.00022 0.00005 + 72 5PY 0.00020 0.00035 -0.00025 0.00008 0.00002 + 73 5PZ -0.00053 -0.00052 0.00035 -0.00027 -0.00006 + 74 6 H 1S -0.00612 0.00461 0.00490 -0.00061 -0.00060 + 75 2S -0.00636 0.00065 0.00485 -0.00039 -0.00090 + 76 3S -0.00148 -0.00055 0.00128 -0.00020 -0.00029 + 77 4PX 0.00031 -0.00065 -0.00021 0.00012 0.00003 + 78 4PY -0.00009 -0.00027 0.00010 -0.00025 -0.00003 + 79 4PZ -0.00004 -0.00038 -0.00021 -0.00015 0.00000 + 80 5PX 0.00081 -0.00037 -0.00061 -0.00008 0.00014 + 81 5PY -0.00023 0.00034 -0.00034 -0.00008 0.00002 + 82 5PZ -0.00040 -0.00025 0.00017 -0.00022 -0.00004 + 16 17 18 19 20 + 16 8D-1 0.00052 + 17 8D+2 0.00011 0.00127 + 18 8D-2 0.00010 -0.00031 0.00042 + 19 9D 0 -0.00028 0.00041 0.00000 0.00093 + 20 9D+1 0.00011 -0.00032 0.00008 0.00005 0.00059 + 21 9D-1 0.00009 0.00046 -0.00004 0.00042 0.00018 + 22 9D+2 0.00019 -0.00020 0.00021 0.00036 0.00042 + 23 9D-2 -0.00026 -0.00012 0.00020 0.00021 -0.00014 + 24 2 N 1S -0.00008 0.00342 -0.00102 -0.00196 -0.00018 + 25 2S 0.00040 -0.00690 0.00223 0.00261 0.00044 + 26 3S 0.00301 -0.00693 0.00508 0.00333 0.00210 + 27 4S 0.00251 -0.00139 0.00193 -0.00082 0.00040 + 28 5PX -0.00272 0.00111 -0.00905 -0.00285 -0.00198 + 29 5PY -0.00461 -0.00968 0.00130 -0.00466 -0.00052 + 30 5PZ -0.00970 0.00054 -0.00299 0.00393 -0.00241 + 31 6PX -0.00311 0.00069 -0.00528 -0.00146 -0.00146 + 32 6PY -0.00364 -0.00661 0.00077 -0.00058 0.00001 + 33 6PZ -0.00602 0.00090 -0.00300 0.00142 -0.00172 + 34 7PX -0.00073 0.00043 -0.00103 -0.00001 -0.00040 + 35 7PY -0.00043 -0.00095 0.00011 -0.00024 -0.00030 + 36 7PZ -0.00109 0.00007 -0.00078 0.00025 -0.00022 + 37 8D 0 -0.00022 0.00038 0.00007 0.00050 0.00007 + 38 8D+1 -0.00017 -0.00001 -0.00016 -0.00007 -0.00006 + 39 8D-1 -0.00004 -0.00022 0.00006 -0.00029 -0.00029 + 40 8D+2 0.00022 0.00074 -0.00043 0.00028 0.00003 + 41 8D-2 -0.00006 -0.00043 0.00006 -0.00028 0.00029 + 42 9D 0 0.00029 0.00028 -0.00028 -0.00062 -0.00012 + 43 9D+1 -0.00029 -0.00003 -0.00029 0.00012 -0.00022 + 44 9D-1 -0.00034 -0.00025 0.00015 0.00014 -0.00022 + 45 9D+2 -0.00002 0.00060 -0.00005 -0.00016 -0.00004 + 46 9D-2 -0.00004 -0.00063 -0.00006 -0.00040 0.00015 + 47 3 H 1S 0.00476 -0.00043 0.00200 -0.00916 -0.00520 + 48 2S 0.00275 -0.00021 0.00195 -0.00292 -0.00115 + 49 3S 0.00034 0.00019 0.00038 0.00011 -0.00005 + 50 4PX 0.00000 -0.00032 0.00000 0.00002 0.00052 + 51 4PY -0.00005 0.00027 -0.00016 0.00040 0.00028 + 52 4PZ -0.00035 -0.00008 -0.00002 0.00091 0.00053 + 53 5PX -0.00012 0.00014 -0.00020 0.00024 0.00021 + 54 5PY -0.00009 -0.00047 -0.00003 0.00001 0.00020 + 55 5PZ -0.00017 -0.00007 -0.00017 0.00027 -0.00001 + 56 4 H 1S -0.00192 0.01066 -0.00385 0.00403 -0.00741 + 57 2S -0.00134 0.00432 -0.00268 0.00194 -0.00218 + 58 3S -0.00035 0.00001 -0.00043 -0.00012 -0.00020 + 59 4PX 0.00000 0.00084 -0.00031 -0.00002 -0.00067 + 60 4PY 0.00013 -0.00007 0.00004 -0.00009 0.00025 + 61 4PZ 0.00003 0.00021 0.00005 -0.00010 -0.00051 + 62 5PX -0.00003 0.00044 -0.00034 -0.00008 -0.00008 + 63 5PY -0.00035 -0.00044 0.00018 0.00018 -0.00001 + 64 5PZ -0.00007 0.00025 -0.00016 0.00016 -0.00025 + 65 5 H 1S -0.00528 0.00022 0.00011 0.00649 -0.00033 + 66 2S -0.00193 -0.00006 -0.00025 0.00207 0.00136 + 67 3S 0.00002 -0.00012 -0.00020 -0.00015 0.00040 + 68 4PX -0.00030 0.00001 -0.00035 0.00012 -0.00011 + 69 4PY -0.00038 -0.00028 0.00001 0.00018 -0.00003 + 70 4PZ 0.00027 0.00012 -0.00011 -0.00057 0.00007 + 71 5PX -0.00032 -0.00019 -0.00009 0.00013 0.00009 + 72 5PY -0.00001 -0.00004 -0.00013 0.00018 0.00025 + 73 5PZ -0.00015 0.00029 -0.00021 -0.00005 -0.00027 + 74 6 H 1S 0.00116 0.00094 -0.00603 -0.00034 -0.00158 + 75 2S 0.00003 0.00259 -0.00224 0.00108 -0.00165 + 76 3S -0.00023 0.00023 0.00001 0.00033 -0.00046 + 77 4PX -0.00017 0.00012 0.00038 -0.00010 0.00004 + 78 4PY -0.00013 -0.00019 -0.00021 -0.00008 -0.00005 + 79 4PZ -0.00037 -0.00002 -0.00030 0.00015 -0.00010 + 80 5PX -0.00010 -0.00035 -0.00001 -0.00036 0.00011 + 81 5PY -0.00005 0.00069 -0.00012 0.00057 0.00003 + 82 5PZ -0.00016 0.00022 -0.00030 0.00008 -0.00017 + 21 22 23 24 25 + 21 9D-1 0.00047 + 22 9D+2 0.00008 0.00129 + 23 9D-2 0.00005 -0.00037 0.00054 + 24 2 N 1S 0.00038 -0.00342 -0.00039 1.03675 + 25 2S -0.00153 0.00405 0.00052 -0.06979 0.18557 + 26 3S 0.00016 0.00759 0.00093 -0.10284 0.18285 + 27 4S -0.00032 0.00298 -0.00076 -0.02131 0.03061 + 28 5PX -0.00296 -0.00100 -0.00542 0.01298 -0.02815 + 29 5PY -0.00438 -0.00639 0.00589 0.01031 -0.02232 + 30 5PZ -0.00290 -0.00386 0.00151 0.01468 -0.03263 + 31 6PX -0.00201 -0.00193 -0.00216 0.01637 -0.03925 + 32 6PY -0.00273 -0.00088 0.00310 -0.01736 0.01975 + 33 6PZ -0.00178 -0.00355 0.00073 0.01793 -0.04344 + 34 7PX -0.00032 -0.00044 -0.00039 0.00304 -0.00710 + 35 7PY -0.00068 0.00019 0.00024 -0.00369 0.00423 + 36 7PZ -0.00028 -0.00064 0.00004 0.00236 -0.00559 + 37 8D 0 0.00018 0.00019 -0.00002 0.00071 -0.00118 + 38 8D+1 -0.00010 -0.00016 -0.00001 0.00094 -0.00224 + 39 8D-1 -0.00034 0.00002 0.00004 0.00041 -0.00107 + 40 8D+2 0.00025 0.00060 -0.00063 0.00095 -0.00135 + 41 8D-2 -0.00015 -0.00005 -0.00006 0.00053 -0.00125 + 42 9D 0 -0.00014 -0.00016 -0.00040 0.00496 -0.00817 + 43 9D+1 -0.00022 0.00004 -0.00015 -0.00159 0.00365 + 44 9D-1 -0.00021 -0.00020 0.00032 -0.00195 0.00311 + 45 9D+2 0.00020 -0.00064 0.00011 0.00803 -0.01304 + 46 9D-2 -0.00032 0.00011 -0.00012 -0.00095 0.00141 + 47 3 H 1S -0.00623 -0.00068 -0.00390 0.00181 -0.00536 + 48 2S -0.00156 0.00137 -0.00124 0.00316 -0.00243 + 49 3S 0.00019 0.00018 0.00014 -0.00018 0.00136 + 50 4PX 0.00011 0.00026 -0.00014 0.00001 0.00004 + 51 4PY 0.00038 0.00011 -0.00003 0.00045 -0.00046 + 52 4PZ 0.00053 0.00058 0.00029 -0.00033 0.00100 + 53 5PX 0.00020 -0.00003 -0.00007 0.00001 -0.00013 + 54 5PY -0.00015 0.00030 -0.00012 -0.00272 0.00550 + 55 5PZ 0.00002 0.00028 0.00000 -0.00182 0.00248 + 56 4 H 1S 0.00335 -0.01074 0.00418 0.00741 -0.01681 + 57 2S 0.00127 -0.00246 0.00042 0.01175 -0.02143 + 58 3S -0.00023 -0.00025 -0.00011 0.00149 -0.00304 + 59 4PX 0.00019 -0.00127 0.00031 0.00038 -0.00111 + 60 4PY -0.00001 0.00033 -0.00027 0.00053 -0.00088 + 61 4PZ -0.00019 -0.00018 0.00010 0.00002 -0.00011 + 62 5PX 0.00008 -0.00029 -0.00019 0.00307 -0.00539 + 63 5PY -0.00008 -0.00029 0.00045 -0.00238 0.00409 + 64 5PZ 0.00004 -0.00006 0.00006 -0.00005 0.00019 + 65 5 H 1S -0.00039 0.00070 0.00067 -0.03416 0.07010 + 66 2S 0.00041 0.00018 -0.00017 -0.00128 0.00776 + 67 3S 0.00004 0.00004 -0.00032 0.00078 -0.00125 + 68 4PX -0.00014 -0.00003 -0.00016 -0.00121 0.00200 + 69 4PY -0.00016 -0.00008 0.00016 -0.00153 0.00302 + 70 4PZ 0.00008 -0.00032 0.00003 0.00632 -0.01229 + 71 5PX -0.00007 -0.00008 0.00007 -0.00019 0.00061 + 72 5PY 0.00005 0.00052 -0.00029 0.00010 0.00157 + 73 5PZ 0.00004 -0.00051 0.00020 0.00144 -0.00499 + 74 6 H 1S -0.00130 0.00348 -0.00573 -0.03480 0.07242 + 75 2S 0.00035 0.00095 -0.00120 0.00232 0.00163 + 76 3S -0.00004 -0.00004 0.00030 -0.00024 0.00086 + 77 4PX 0.00010 -0.00047 0.00048 0.00649 -0.01271 + 78 4PY -0.00012 -0.00009 -0.00003 -0.00088 0.00183 + 79 4PZ -0.00015 -0.00005 -0.00010 -0.00105 0.00171 + 80 5PX -0.00017 -0.00040 0.00007 -0.00020 -0.00212 + 81 5PY 0.00042 0.00012 -0.00002 0.00194 -0.00218 + 82 5PZ 0.00001 -0.00019 -0.00002 0.00072 -0.00124 + 26 27 28 29 30 + 26 3S 0.21865 + 27 4S 0.05141 0.02268 + 28 5PX -0.09230 -0.02992 0.26076 + 29 5PY -0.03738 -0.01762 0.02309 0.18801 + 30 5PZ -0.10200 -0.05700 0.04691 0.02467 0.26584 + 31 6PX -0.08244 -0.02761 0.14785 0.03241 0.06295 + 32 6PY 0.00888 -0.00727 0.02418 0.09791 0.03006 + 33 6PZ -0.09028 -0.04050 0.06054 0.03082 0.15532 + 34 7PX -0.01641 -0.00617 0.02573 0.00222 0.01814 + 35 7PY 0.00275 0.00065 0.00762 0.01257 0.00268 + 36 7PZ -0.01512 -0.00758 0.01786 0.00684 0.02504 + 37 8D 0 -0.00166 -0.00136 -0.00642 -0.00689 0.01062 + 38 8D+1 -0.00396 -0.00137 0.00426 0.00231 0.00381 + 39 8D-1 -0.00107 0.00082 0.00350 0.00479 -0.00122 + 40 8D+2 -0.00176 0.00028 0.00938 -0.01156 -0.00163 + 41 8D-2 -0.00194 -0.00070 -0.00118 0.00304 0.00346 + 42 9D 0 -0.00869 -0.00012 0.00826 -0.00008 -0.00427 + 43 9D+1 0.00001 -0.00114 0.00848 -0.00078 0.00707 + 44 9D-1 0.00171 -0.00070 -0.00309 0.00357 0.00703 + 45 9D+2 -0.01311 -0.00275 -0.00440 0.00031 0.00470 + 46 9D-2 0.00042 0.00029 0.00637 0.00596 -0.00127 + 47 3 H 1S -0.00287 0.03144 -0.01453 -0.03105 -0.02999 + 48 2S 0.01420 0.02000 -0.03219 -0.01761 -0.03866 + 49 3S 0.00541 0.00265 -0.01015 -0.00352 -0.00774 + 50 4PX 0.00034 -0.00047 -0.00053 0.00009 0.00090 + 51 4PY -0.00042 -0.00117 0.00053 -0.00328 0.00062 + 52 4PZ 0.00289 -0.00121 0.00063 0.00236 -0.00034 + 53 5PX -0.00143 -0.00158 0.00205 -0.00204 0.00335 + 54 5PY 0.00447 0.00038 0.00335 0.00097 0.00122 + 55 5PZ 0.00188 -0.00015 0.00681 0.00136 -0.00065 + 56 4 H 1S -0.04520 -0.02707 0.02615 -0.01747 0.01648 + 57 2S -0.03687 -0.01519 0.04838 -0.00783 0.01817 + 58 3S -0.00714 -0.00259 0.01237 0.00401 0.00683 + 59 4PX -0.00412 -0.00210 0.00058 -0.00134 0.00007 + 60 4PY -0.00030 0.00047 -0.00109 -0.00332 0.00084 + 61 4PZ -0.00016 0.00085 0.00014 0.00027 -0.00095 + 62 5PX -0.00749 -0.00201 0.00580 -0.00199 0.00322 + 63 5PY 0.00319 -0.00094 -0.00433 0.00624 0.00469 + 64 5PZ -0.00041 -0.00026 0.00446 0.00013 -0.00107 + 65 5 H 1S 0.03291 -0.02117 -0.04659 -0.05956 0.17838 + 66 2S -0.00589 -0.01297 -0.01741 -0.01981 0.07156 + 67 3S -0.00290 -0.00131 0.00316 -0.00187 0.00346 + 68 4PX -0.00181 -0.00182 0.00884 -0.00048 0.00751 + 69 4PY 0.00071 -0.00140 -0.00019 0.00240 0.00893 + 70 4PZ -0.01000 -0.00030 0.00477 0.00762 -0.01058 + 71 5PX -0.00160 -0.00182 0.00163 0.00212 0.00771 + 72 5PY 0.00134 0.00014 0.00421 -0.00342 0.00104 + 73 5PZ -0.00620 -0.00174 0.00450 0.00421 0.00028 + 74 6 H 1S 0.03918 0.00724 0.18431 -0.04705 -0.04221 + 75 2S -0.00543 -0.00034 0.06421 -0.01663 -0.01613 + 76 3S 0.00077 -0.00002 0.00169 0.00200 0.00079 + 77 4PX -0.01030 -0.00183 -0.01207 0.00637 0.00465 + 78 4PY -0.00007 -0.00065 0.00713 0.00318 0.00027 + 79 4PZ -0.00217 -0.00209 0.00734 -0.00006 0.00942 + 80 5PX -0.00354 -0.00127 0.00002 0.00522 0.00308 + 81 5PY -0.00186 -0.00112 -0.00191 -0.00714 0.00286 + 82 5PZ -0.00331 -0.00145 0.00725 0.00084 0.00193 + 31 32 33 34 35 + 31 6PX 0.09227 + 32 6PY 0.02249 0.06445 + 33 6PZ 0.05807 0.02264 0.09882 + 34 7PX 0.01673 0.00244 0.01390 0.00334 + 35 7PY 0.00492 0.00931 0.00231 0.00062 0.00192 + 36 7PZ 0.01367 0.00533 0.01696 0.00293 0.00059 + 37 8D 0 -0.00249 -0.00312 0.00469 0.00003 -0.00064 + 38 8D+1 0.00312 0.00125 0.00298 0.00059 0.00019 + 39 8D-1 0.00216 0.00280 -0.00005 0.00023 0.00083 + 40 8D+2 0.00399 -0.00538 -0.00046 0.00084 -0.00045 + 41 8D-2 0.00007 0.00126 0.00194 -0.00001 -0.00004 + 42 9D 0 0.00455 -0.00205 -0.00058 0.00063 -0.00003 + 43 9D+1 0.00492 0.00137 0.00434 0.00107 0.00045 + 44 9D-1 -0.00077 0.00287 0.00335 0.00004 0.00042 + 45 9D+2 -0.00042 -0.00308 0.00369 0.00010 -0.00082 + 46 9D-2 0.00346 0.00383 0.00007 0.00036 0.00068 + 47 3 H 1S -0.01568 -0.03193 -0.02425 -0.00274 0.00265 + 48 2S -0.02370 -0.01570 -0.02786 -0.00486 0.00043 + 49 3S -0.00670 -0.00259 -0.00578 -0.00126 -0.00032 + 50 4PX -0.00021 0.00033 0.00036 -0.00010 -0.00028 + 51 4PY 0.00022 -0.00150 0.00045 0.00011 -0.00054 + 52 4PZ 0.00060 0.00356 0.00012 -0.00002 0.00012 + 53 5PX 0.00138 -0.00083 0.00211 0.00036 -0.00040 + 54 5PY 0.00141 0.00216 0.00037 0.00020 0.00035 + 55 5PZ 0.00346 0.00244 0.00027 0.00053 0.00052 + 56 4 H 1S 0.01822 -0.02323 0.02043 0.00612 -0.00461 + 57 2S 0.03014 -0.00528 0.01970 0.00636 -0.00065 + 58 3S 0.00800 0.00270 0.00577 0.00148 0.00055 + 59 4PX 0.00042 -0.00317 0.00085 0.00031 -0.00065 + 60 4PY -0.00073 -0.00178 0.00000 -0.00009 -0.00027 + 61 4PZ 0.00001 -0.00009 -0.00050 0.00004 0.00038 + 62 5PX 0.00383 -0.00209 0.00304 0.00081 -0.00037 + 63 5PY -0.00157 0.00415 0.00213 -0.00023 0.00034 + 64 5PZ 0.00229 0.00051 0.00005 0.00040 0.00025 + 65 5 H 1S -0.01421 -0.00774 0.08021 0.00427 -0.00325 + 66 2S -0.00282 -0.00519 0.03490 0.00189 -0.00290 + 67 3S 0.00197 -0.00126 0.00223 0.00041 -0.00047 + 68 4PX 0.00535 0.00115 0.00489 0.00114 0.00026 + 69 4PY 0.00090 0.00259 0.00464 0.00037 0.00029 + 70 4PZ 0.00305 0.00111 -0.00329 0.00003 0.00014 + 71 5PX 0.00192 0.00196 0.00447 0.00049 0.00011 + 72 5PY 0.00191 -0.00045 0.00051 0.00036 0.00001 + 73 5PZ 0.00332 0.00125 0.00175 0.00055 0.00016 + 74 6 H 1S 0.08105 -0.00354 -0.01263 0.01343 0.00486 + 75 2S 0.03092 -0.00330 -0.00206 0.00531 0.00184 + 76 3S 0.00120 0.00211 0.00074 0.00026 0.00062 + 77 4PX -0.00400 0.00067 0.00296 -0.00067 -0.00031 + 78 4PY 0.00388 0.00241 0.00103 0.00060 0.00042 + 79 4PZ 0.00486 0.00142 0.00580 0.00110 0.00026 + 80 5PX 0.00094 0.00184 0.00226 0.00012 0.00003 + 81 5PY -0.00090 -0.00375 0.00132 0.00011 -0.00072 + 82 5PZ 0.00431 0.00070 0.00224 0.00080 0.00017 + 36 37 38 39 40 + 36 7PZ 0.00328 + 37 8D 0 0.00044 0.00102 + 38 8D+1 0.00059 -0.00003 0.00013 + 39 8D-1 -0.00001 -0.00039 0.00008 0.00052 + 40 8D+2 0.00013 0.00014 0.00001 -0.00011 0.00127 + 41 8D-2 0.00027 0.00013 0.00006 -0.00010 -0.00031 + 42 9D 0 0.00000 -0.00043 0.00013 0.00028 0.00041 + 43 9D+1 0.00094 0.00007 0.00015 0.00011 0.00032 + 44 9D-1 0.00043 0.00024 0.00004 0.00009 -0.00046 + 45 9D+2 0.00030 0.00042 0.00010 -0.00019 -0.00020 + 46 9D-2 0.00025 -0.00047 0.00011 0.00026 -0.00012 + 47 3 H 1S -0.00826 -0.00116 -0.00058 0.00528 0.00022 + 48 2S -0.00690 -0.00054 -0.00093 0.00193 -0.00006 + 49 3S -0.00128 0.00004 -0.00025 -0.00002 -0.00012 + 50 4PX 0.00014 0.00015 0.00000 -0.00030 -0.00001 + 51 4PY 0.00022 0.00021 -0.00001 -0.00038 0.00028 + 52 4PZ 0.00034 0.00003 -0.00001 -0.00027 0.00012 + 53 5PX 0.00050 0.00022 0.00005 -0.00032 0.00019 + 54 5PY 0.00025 -0.00008 0.00002 -0.00001 0.00004 + 55 5PZ 0.00035 -0.00027 0.00006 0.00015 0.00029 + 56 4 H 1S 0.00490 -0.00061 0.00060 -0.00116 0.00094 + 57 2S 0.00485 -0.00039 0.00090 -0.00003 0.00259 + 58 3S 0.00128 -0.00020 0.00029 0.00023 0.00023 + 59 4PX 0.00021 -0.00012 0.00003 -0.00017 -0.00012 + 60 4PY -0.00010 0.00025 -0.00003 -0.00013 0.00019 + 61 4PZ -0.00021 -0.00015 0.00000 0.00037 -0.00002 + 62 5PX 0.00061 0.00008 0.00014 -0.00010 0.00035 + 63 5PY 0.00034 0.00008 0.00002 -0.00005 -0.00069 + 64 5PZ 0.00017 -0.00022 0.00004 0.00016 0.00022 + 65 5 H 1S 0.01124 0.01196 0.00025 -0.00476 -0.00043 + 66 2S 0.00511 0.00499 0.00030 -0.00275 -0.00021 + 67 3S 0.00049 0.00021 0.00008 -0.00034 0.00019 + 68 4PX 0.00107 0.00010 0.00017 0.00000 0.00032 + 69 4PY 0.00076 0.00033 0.00009 -0.00005 -0.00027 + 70 4PZ -0.00040 -0.00086 0.00011 0.00035 -0.00008 + 71 5PX 0.00081 0.00026 0.00011 -0.00012 -0.00014 + 72 5PY 0.00023 0.00012 0.00002 -0.00009 0.00047 + 73 5PZ 0.00043 -0.00030 0.00013 0.00017 -0.00007 + 74 6 H 1S 0.00459 -0.00641 0.00101 0.00192 0.01066 + 75 2S 0.00170 -0.00220 0.00047 0.00134 0.00432 + 76 3S 0.00015 -0.00015 0.00003 0.00035 0.00001 + 77 4PX -0.00005 0.00043 0.00004 0.00000 -0.00084 + 78 4PY 0.00047 -0.00034 0.00011 0.00013 0.00007 + 79 4PZ 0.00116 0.00022 0.00018 -0.00003 0.00021 + 80 5PX 0.00038 -0.00005 0.00010 -0.00003 -0.00044 + 81 5PY 0.00016 0.00052 -0.00004 -0.00035 0.00044 + 82 5PZ 0.00062 -0.00017 0.00013 0.00007 0.00025 + 41 42 43 44 45 + 41 8D-2 0.00042 + 42 9D 0 0.00000 0.00093 + 43 9D+1 -0.00008 -0.00005 0.00059 + 44 9D-1 0.00004 -0.00042 0.00018 0.00047 + 45 9D+2 0.00021 0.00036 -0.00042 -0.00008 0.00129 + 46 9D-2 0.00020 0.00021 0.00014 -0.00005 -0.00037 + 47 3 H 1S 0.00011 0.00649 0.00033 0.00039 0.00070 + 48 2S -0.00025 0.00207 -0.00136 -0.00041 0.00018 + 49 3S -0.00020 -0.00015 -0.00040 -0.00004 0.00004 + 50 4PX 0.00035 -0.00012 -0.00011 -0.00014 0.00003 + 51 4PY -0.00001 -0.00018 -0.00003 -0.00016 0.00008 + 52 4PZ -0.00011 -0.00057 -0.00007 -0.00008 -0.00032 + 53 5PX 0.00009 -0.00013 0.00009 -0.00007 0.00008 + 54 5PY 0.00013 -0.00018 0.00025 0.00005 -0.00052 + 55 5PZ -0.00021 -0.00005 0.00027 -0.00004 -0.00051 + 56 4 H 1S -0.00603 -0.00034 0.00158 0.00130 0.00348 + 57 2S -0.00224 0.00108 0.00165 -0.00035 0.00095 + 58 3S 0.00001 0.00033 0.00046 0.00004 -0.00004 + 59 4PX -0.00038 0.00010 0.00004 0.00010 0.00047 + 60 4PY 0.00021 0.00008 -0.00005 -0.00012 0.00009 + 61 4PZ -0.00030 0.00015 0.00010 0.00015 -0.00005 + 62 5PX 0.00001 0.00036 0.00011 -0.00017 0.00040 + 63 5PY 0.00012 -0.00057 0.00003 0.00042 -0.00012 + 64 5PZ -0.00030 0.00008 0.00017 -0.00001 -0.00019 + 65 5 H 1S 0.00200 -0.00916 0.00520 0.00623 -0.00068 + 66 2S 0.00195 -0.00292 0.00115 0.00156 0.00137 + 67 3S 0.00038 0.00011 0.00005 -0.00019 0.00018 + 68 4PX 0.00000 -0.00002 0.00052 0.00011 -0.00026 + 69 4PY 0.00016 -0.00040 0.00028 0.00038 -0.00011 + 70 4PZ -0.00002 0.00091 -0.00053 -0.00053 0.00058 + 71 5PX 0.00020 -0.00024 0.00021 0.00020 0.00003 + 72 5PY 0.00003 -0.00001 0.00020 -0.00015 -0.00030 + 73 5PZ -0.00017 0.00027 0.00001 -0.00002 0.00028 + 74 6 H 1S -0.00385 0.00403 0.00741 -0.00335 -0.01074 + 75 2S -0.00268 0.00194 0.00218 -0.00127 -0.00246 + 76 3S -0.00043 -0.00012 0.00020 0.00023 -0.00025 + 77 4PX 0.00031 0.00002 -0.00067 0.00019 0.00127 + 78 4PY -0.00004 0.00009 0.00025 -0.00001 -0.00033 + 79 4PZ 0.00005 -0.00010 0.00051 0.00019 -0.00018 + 80 5PX 0.00034 0.00008 -0.00008 0.00008 0.00029 + 81 5PY -0.00018 -0.00018 -0.00001 -0.00008 0.00029 + 82 5PZ -0.00016 0.00016 0.00025 -0.00004 -0.00006 + 46 47 48 49 50 + 46 9D-2 0.00054 + 47 3 H 1S 0.00067 0.20740 + 48 2S -0.00017 0.07531 0.03408 + 49 3S -0.00032 0.00300 0.00277 0.00063 + 50 4PX 0.00016 -0.00494 -0.00163 -0.00019 0.00052 + 51 4PY -0.00016 -0.00775 -0.00277 -0.00008 0.00026 + 52 4PZ 0.00003 -0.01760 -0.00543 -0.00011 0.00041 + 53 5PX -0.00007 -0.00561 -0.00257 -0.00022 0.00025 + 54 5PY 0.00029 -0.00176 -0.00103 -0.00024 0.00021 + 55 5PZ 0.00020 -0.00462 -0.00187 -0.00020 -0.00004 + 56 4 H 1S -0.00573 -0.03268 -0.02504 0.00076 -0.00656 + 57 2S -0.00120 -0.02533 -0.01579 -0.00133 -0.00181 + 58 3S 0.00030 -0.00105 -0.00208 -0.00059 -0.00007 + 59 4PX -0.00048 0.00112 -0.00105 0.00010 -0.00056 + 60 4PY 0.00003 0.00174 0.00090 -0.00002 0.00025 + 61 4PZ -0.00010 0.00657 0.00234 0.00020 -0.00051 + 62 5PX -0.00007 -0.00026 -0.00102 -0.00026 0.00000 + 63 5PY 0.00002 -0.00436 -0.00194 -0.00005 0.00004 + 64 5PZ -0.00002 -0.00111 -0.00065 -0.00003 -0.00026 + 65 5 H 1S -0.00390 -0.02299 -0.02283 -0.00229 0.00164 + 66 2S -0.00124 -0.02283 -0.01358 -0.00153 0.00216 + 67 3S 0.00014 -0.00229 -0.00153 -0.00036 0.00048 + 68 4PX 0.00014 -0.00164 -0.00216 -0.00048 0.00001 + 69 4PY 0.00003 -0.00190 -0.00159 -0.00024 0.00007 + 70 4PZ 0.00029 -0.00035 0.00075 0.00002 -0.00004 + 71 5PX 0.00007 -0.00344 -0.00212 -0.00031 0.00018 + 72 5PY 0.00012 -0.00244 -0.00090 -0.00019 0.00023 + 73 5PZ 0.00000 -0.00179 -0.00122 -0.00012 -0.00024 + 74 6 H 1S 0.00418 0.00406 -0.01257 -0.00465 -0.00153 + 75 2S 0.00042 -0.00482 -0.00459 -0.00092 -0.00181 + 76 3S -0.00011 -0.00036 -0.00012 0.00011 -0.00048 + 77 4PX -0.00031 -0.00008 0.00099 0.00027 0.00005 + 78 4PY 0.00027 -0.00189 -0.00148 -0.00030 -0.00002 + 79 4PZ 0.00010 -0.00185 -0.00225 -0.00048 0.00004 + 80 5PX 0.00019 0.00028 -0.00056 -0.00023 0.00019 + 81 5PY -0.00045 -0.00467 -0.00151 0.00010 0.00003 + 82 5PZ 0.00006 -0.00229 -0.00170 -0.00026 -0.00012 + 51 52 53 54 55 + 51 4PY 0.00043 + 52 4PZ 0.00061 0.00180 + 53 5PX 0.00032 0.00035 0.00030 + 54 5PY 0.00003 0.00021 0.00009 0.00036 + 55 5PZ 0.00010 0.00057 0.00004 0.00020 0.00047 + 56 4 H 1S 0.00151 -0.00123 0.00096 -0.00456 0.00071 + 57 2S 0.00119 0.00134 0.00093 -0.00111 0.00164 + 58 3S -0.00004 0.00001 0.00009 0.00012 0.00029 + 59 4PX 0.00002 -0.00065 0.00005 -0.00044 -0.00021 + 60 4PY 0.00005 -0.00011 0.00007 0.00008 -0.00015 + 61 4PZ -0.00034 -0.00051 -0.00031 -0.00019 0.00001 + 62 5PX 0.00013 -0.00016 0.00017 -0.00013 -0.00004 + 63 5PY -0.00001 0.00028 0.00003 0.00011 0.00000 + 64 5PZ 0.00000 0.00015 -0.00004 -0.00005 0.00026 + 65 5 H 1S 0.00190 -0.00035 0.00344 0.00244 -0.00179 + 66 2S 0.00159 0.00075 0.00212 0.00090 -0.00122 + 67 3S 0.00024 0.00002 0.00031 0.00019 -0.00012 + 68 4PX 0.00007 0.00004 0.00018 0.00023 0.00024 + 69 4PY -0.00001 0.00008 0.00010 0.00018 0.00002 + 70 4PZ -0.00008 0.00013 -0.00019 -0.00035 0.00005 + 71 5PX 0.00010 0.00019 0.00018 0.00016 0.00003 + 72 5PY 0.00018 0.00035 0.00016 0.00023 0.00021 + 73 5PZ -0.00002 0.00005 -0.00003 -0.00021 0.00012 + 74 6 H 1S 0.00066 0.00037 0.00102 0.00431 0.00677 + 75 2S 0.00032 0.00120 -0.00004 0.00017 0.00286 + 76 3S -0.00015 0.00020 -0.00020 -0.00011 0.00031 + 77 4PX -0.00009 -0.00004 -0.00013 -0.00054 -0.00055 + 78 4PY 0.00000 0.00014 0.00004 0.00018 0.00027 + 79 4PZ 0.00007 0.00005 0.00019 0.00022 0.00019 + 80 5PX -0.00007 -0.00022 0.00005 0.00003 -0.00020 + 81 5PY 0.00036 0.00037 0.00024 -0.00017 -0.00001 + 82 5PZ 0.00007 0.00014 0.00008 0.00001 0.00024 + 56 57 58 59 60 + 56 4 H 1S 0.20703 + 57 2S 0.06527 0.03016 + 58 3S 0.00217 0.00264 0.00072 + 59 4PX 0.01828 0.00472 0.00009 0.00190 + 60 4PY -0.00575 -0.00173 -0.00011 -0.00046 0.00029 + 61 4PZ 0.00464 0.00111 0.00006 0.00041 -0.00020 + 62 5PX 0.00354 0.00220 0.00030 0.00036 0.00003 + 63 5PY 0.00110 -0.00066 -0.00005 0.00009 -0.00017 + 64 5PZ 0.00498 0.00235 0.00021 0.00029 -0.00021 + 65 5 H 1S 0.00406 -0.00482 -0.00036 0.00008 0.00189 + 66 2S -0.01257 -0.00459 -0.00012 -0.00099 0.00148 + 67 3S -0.00465 -0.00092 0.00011 -0.00027 0.00030 + 68 4PX 0.00153 0.00181 0.00048 0.00005 -0.00002 + 69 4PY -0.00066 -0.00032 0.00015 -0.00009 0.00000 + 70 4PZ 0.00037 0.00120 0.00020 0.00004 -0.00014 + 71 5PX -0.00102 0.00004 0.00020 -0.00013 0.00004 + 72 5PY -0.00431 -0.00017 0.00011 -0.00054 0.00018 + 73 5PZ 0.00677 0.00286 0.00031 0.00055 -0.00027 + 74 6 H 1S 0.02595 0.03190 0.00629 0.00095 -0.00107 + 75 2S 0.03190 0.02160 0.00248 0.00138 -0.00117 + 76 3S 0.00629 0.00248 0.00017 0.00029 -0.00034 + 77 4PX -0.00095 -0.00138 -0.00029 -0.00003 0.00005 + 78 4PY 0.00107 0.00117 0.00034 0.00005 -0.00013 + 79 4PZ 0.00107 0.00150 0.00045 0.00001 0.00000 + 80 5PX -0.00204 -0.00110 0.00011 0.00002 0.00005 + 81 5PY 0.00442 0.00200 -0.00011 0.00023 0.00004 + 82 5PZ 0.00450 0.00262 0.00038 0.00030 -0.00015 + 61 62 63 64 65 + 61 4PZ 0.00053 + 62 5PX -0.00004 0.00039 + 63 5PY -0.00006 -0.00024 0.00058 + 64 5PZ 0.00022 0.00006 -0.00006 0.00029 + 65 5 H 1S -0.00185 -0.00028 0.00467 -0.00229 0.20740 + 66 2S -0.00225 0.00056 0.00151 -0.00170 0.07531 + 67 3S -0.00048 0.00023 -0.00010 -0.00026 0.00300 + 68 4PX -0.00004 0.00019 0.00003 0.00012 0.00494 + 69 4PY -0.00007 -0.00007 0.00036 -0.00007 0.00775 + 70 4PZ 0.00005 0.00022 -0.00037 0.00014 -0.01760 + 71 5PX -0.00019 0.00005 0.00024 -0.00008 0.00561 + 72 5PY -0.00022 0.00003 -0.00017 -0.00001 0.00176 + 73 5PZ 0.00019 0.00020 0.00001 0.00024 -0.00462 + 74 6 H 1S 0.00107 0.00204 -0.00442 0.00450 -0.03268 + 75 2S 0.00150 0.00110 -0.00200 0.00262 -0.02533 + 76 3S 0.00045 -0.00011 0.00011 0.00038 -0.00105 + 77 4PX -0.00001 0.00002 0.00023 -0.00030 -0.00112 + 78 4PY 0.00000 0.00005 0.00004 0.00015 -0.00174 + 79 4PZ -0.00006 0.00017 0.00010 0.00007 0.00657 + 80 5PX -0.00017 0.00007 0.00018 -0.00020 0.00026 + 81 5PY -0.00010 0.00018 -0.00012 0.00006 0.00436 + 82 5PZ 0.00007 0.00020 -0.00006 0.00023 -0.00111 + 66 67 68 69 70 + 66 2S 0.03408 + 67 3S 0.00277 0.00063 + 68 4PX 0.00163 0.00019 0.00052 + 69 4PY 0.00277 0.00008 0.00026 0.00043 + 70 4PZ -0.00543 -0.00011 -0.00041 -0.00061 0.00180 + 71 5PX 0.00257 0.00022 0.00025 0.00032 -0.00035 + 72 5PY 0.00103 0.00024 0.00021 0.00003 -0.00021 + 73 5PZ -0.00187 -0.00020 0.00004 -0.00010 0.00057 + 74 6 H 1S -0.02504 0.00076 0.00656 -0.00151 -0.00123 + 75 2S -0.01579 -0.00133 0.00181 -0.00119 0.00134 + 76 3S -0.00208 -0.00059 0.00007 0.00004 0.00001 + 77 4PX 0.00105 -0.00010 -0.00056 0.00002 0.00065 + 78 4PY -0.00090 0.00002 0.00025 0.00005 0.00011 + 79 4PZ 0.00234 0.00020 0.00051 0.00034 -0.00051 + 80 5PX 0.00102 0.00026 0.00000 0.00013 0.00016 + 81 5PY 0.00194 0.00005 0.00004 -0.00001 -0.00028 + 82 5PZ -0.00065 -0.00003 0.00026 0.00000 0.00015 + 71 72 73 74 75 + 71 5PX 0.00030 + 72 5PY 0.00009 0.00036 + 73 5PZ -0.00004 -0.00020 0.00047 + 74 6 H 1S -0.00096 0.00456 0.00071 0.20703 + 75 2S -0.00093 0.00111 0.00164 0.06527 0.03016 + 76 3S -0.00009 -0.00012 0.00029 0.00217 0.00264 + 77 4PX 0.00005 -0.00044 0.00021 -0.01828 -0.00472 + 78 4PY 0.00007 0.00008 0.00015 0.00575 0.00173 + 79 4PZ 0.00031 0.00019 0.00001 0.00464 0.00111 + 80 5PX 0.00017 -0.00013 0.00004 -0.00354 -0.00220 + 81 5PY 0.00003 0.00011 0.00000 -0.00110 0.00066 + 82 5PZ 0.00004 0.00005 0.00026 0.00498 0.00235 + 76 77 78 79 80 + 76 3S 0.00072 + 77 4PX -0.00009 0.00190 + 78 4PY 0.00011 -0.00046 0.00029 + 79 4PZ 0.00006 -0.00041 0.00020 0.00053 + 80 5PX -0.00030 0.00036 0.00003 0.00004 0.00039 + 81 5PY 0.00005 0.00009 -0.00017 0.00006 -0.00024 + 82 5PZ 0.00021 -0.00029 0.00021 0.00022 -0.00006 + 81 82 + 81 5PY 0.00058 + 82 5PZ 0.00006 0.00029 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07349 + 2 2S -0.03021 0.37113 + 3 3S -0.03738 0.29082 0.43729 + 4 4S -0.00304 0.02455 0.07640 0.04535 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.52151 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15440 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00736 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.00002 0.00157 0.00078 0.00000 + 25 2S -0.00002 0.00063 -0.01461 -0.00647 0.00000 + 26 3S 0.00157 -0.01461 -0.06054 -0.02528 0.00000 + 27 4S 0.00078 -0.00647 -0.02528 -0.02272 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00059 + 29 5PY -0.00036 0.01167 0.01906 0.00014 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00240 + 32 6PY 0.00133 -0.00209 -0.00979 -0.00338 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00065 + 35 7PY 0.00028 -0.00165 -0.00732 -0.00413 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.00004 0.00063 0.00024 -0.00004 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 -0.00013 0.00226 0.00158 0.00004 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00181 + 42 9D 0 0.00026 -0.00130 -0.00138 0.00007 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00078 -0.00349 -0.00544 -0.00046 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00316 + 47 3 H 1S -0.00349 0.04442 0.03186 -0.01653 0.00677 + 48 2S -0.00019 0.00633 -0.00820 -0.02043 0.00111 + 49 3S 0.00006 -0.00056 -0.00271 -0.00222 -0.00003 + 50 4PX -0.00006 0.00039 -0.00026 -0.00007 0.00309 + 51 4PY -0.00012 0.00097 0.00017 -0.00008 0.00002 + 52 4PZ -0.00117 0.00964 0.00580 0.00004 0.00117 + 53 5PX -0.00001 0.00014 -0.00044 -0.00027 0.00072 + 54 5PY 0.00001 0.00058 0.00061 0.00004 -0.00014 + 55 5PZ -0.00029 0.00454 0.00693 0.00104 0.00038 + 56 4 H 1S -0.00360 0.04629 0.03810 0.00566 0.11330 + 57 2S 0.00035 0.00133 -0.00758 -0.00053 0.01723 + 58 3S -0.00002 0.00038 0.00072 -0.00003 0.00007 + 59 4PX -0.00127 0.01039 0.00619 0.00028 0.00795 + 60 4PY -0.00005 0.00046 -0.00001 -0.00003 0.00237 + 61 4PZ -0.00004 0.00031 -0.00029 -0.00007 0.00173 + 62 5PX 0.00004 0.00200 0.00409 0.00078 0.00000 + 63 5PY 0.00012 -0.00063 -0.00066 -0.00021 -0.00021 + 64 5PZ 0.00003 -0.00026 -0.00084 -0.00020 0.00058 + 65 5 H 1S 0.00000 -0.00014 -0.00049 0.01333 -0.00007 + 66 2S 0.00012 -0.00062 0.00814 0.01994 -0.00062 + 67 3S -0.00001 0.00044 0.00376 0.00357 -0.00007 + 68 4PX 0.00000 0.00000 -0.00001 0.00001 0.00000 + 69 4PY 0.00000 0.00001 0.00007 0.00018 0.00000 + 70 4PZ 0.00000 -0.00001 -0.00024 0.00009 0.00000 + 71 5PX 0.00000 0.00001 0.00015 0.00014 0.00023 + 72 5PY 0.00023 -0.00264 -0.00372 -0.00027 -0.00014 + 73 5PZ 0.00008 -0.00060 -0.00079 0.00005 -0.00015 + 74 6 H 1S 0.00001 -0.00056 -0.00888 -0.01204 -0.00066 + 75 2S 0.00052 -0.00595 -0.02264 -0.01569 -0.00428 + 76 3S 0.00008 -0.00101 -0.00508 -0.00355 -0.00036 + 77 4PX 0.00000 -0.00002 -0.00042 -0.00018 -0.00001 + 78 4PY 0.00000 0.00003 0.00006 -0.00007 -0.00004 + 79 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 80 5PX 0.00015 -0.00150 -0.00352 -0.00079 0.00017 + 81 5PY 0.00021 -0.00208 -0.00273 0.00067 -0.00081 + 82 5PZ 0.00000 0.00001 -0.00004 -0.00002 -0.00010 + 6 7 8 9 10 + 6 5PY 0.37603 + 7 5PZ 0.00000 0.53169 + 8 6PX 0.00000 0.00000 0.18454 + 9 6PY 0.10225 0.00000 0.00000 0.12889 + 10 6PZ 0.00000 0.16221 0.00000 0.00000 0.19765 + 11 7PX 0.00000 0.00000 0.01953 0.00000 0.00000 + 12 7PY 0.00359 0.00000 0.00000 0.01087 0.00000 + 13 7PZ 0.00000 0.00716 0.00000 0.00000 0.01981 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S -0.00036 0.00000 0.00000 0.00133 0.00000 + 25 2S 0.01167 0.00000 0.00000 -0.00209 0.00000 + 26 3S 0.01906 0.00000 0.00000 -0.00979 0.00000 + 27 4S 0.00014 0.00000 0.00000 -0.00338 0.00000 + 28 5PX 0.00000 0.00000 -0.00240 0.00000 0.00000 + 29 5PY 0.05422 0.00000 0.00000 0.04792 0.00000 + 30 5PZ 0.00000 -0.00061 0.00000 0.00000 -0.00338 + 31 6PX 0.00000 0.00000 -0.00584 0.00000 0.00000 + 32 6PY 0.04792 0.00000 0.00000 0.03197 0.00000 + 33 6PZ 0.00000 -0.00338 0.00000 0.00000 -0.00853 + 34 7PX 0.00000 0.00000 -0.00147 0.00000 0.00000 + 35 7PY -0.00066 0.00000 0.00000 -0.00250 0.00000 + 36 7PZ 0.00000 -0.00117 0.00000 0.00000 -0.00280 + 37 8D 0 0.00145 0.00000 0.00000 0.00022 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00194 0.00000 0.00000 0.00210 + 40 8D+2 0.00407 0.00000 0.00000 0.00063 0.00000 + 41 8D-2 0.00000 0.00000 0.00185 0.00000 0.00000 + 42 9D 0 0.00054 0.00000 0.00000 -0.00006 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00169 0.00000 0.00000 0.00198 + 45 9D+2 0.00128 0.00000 0.00000 -0.00017 0.00000 + 46 9D-2 0.00000 0.00000 0.00239 0.00000 0.00000 + 47 3 H 1S 0.01433 0.10522 0.00385 0.00347 0.08816 + 48 2S 0.00210 0.01855 0.00057 0.00173 0.02855 + 49 3S 0.00003 0.00013 -0.00009 0.00009 0.00041 + 50 4PX 0.00005 0.00184 0.00352 -0.00008 0.00086 + 51 4PY 0.00059 0.00363 -0.00006 0.00151 0.00135 + 52 4PZ 0.00310 0.00620 0.00053 0.00032 0.00004 + 53 5PX -0.00007 0.00064 0.00255 -0.00014 0.00078 + 54 5PY -0.00139 0.00014 -0.00014 -0.00056 0.00015 + 55 5PZ 0.00058 0.00003 0.00058 0.00036 0.00116 + 56 4 H 1S 0.00894 0.00569 0.09234 0.00125 0.00315 + 57 2S 0.00138 0.00095 0.02616 0.00086 0.00038 + 58 3S -0.00002 -0.00001 0.00023 -0.00012 -0.00003 + 59 4PX 0.00212 0.00109 0.00023 0.00016 0.00049 + 60 4PY 0.00100 -0.00002 0.00091 0.00152 -0.00005 + 61 4PZ 0.00000 0.00343 0.00081 -0.00007 0.00387 + 62 5PX 0.00058 0.00024 0.00058 0.00043 0.00038 + 63 5PY -0.00307 -0.00007 -0.00021 -0.00488 -0.00007 + 64 5PZ -0.00002 0.00086 0.00072 -0.00004 0.00300 + 65 5 H 1S -0.00116 -0.00057 -0.00077 -0.01251 -0.00482 + 66 2S -0.00271 -0.00302 -0.00198 -0.01051 -0.00947 + 67 3S -0.00019 -0.00021 -0.00023 -0.00070 -0.00080 + 68 4PX 0.00000 0.00000 -0.00002 -0.00002 -0.00001 + 69 4PY 0.00014 -0.00001 -0.00001 0.00047 -0.00010 + 70 4PZ -0.00006 0.00000 -0.00002 -0.00076 0.00000 + 71 5PX 0.00009 -0.00007 0.00070 0.00011 -0.00014 + 72 5PY -0.00021 -0.00021 -0.00019 -0.00115 -0.00020 + 73 5PZ -0.00023 -0.00002 -0.00023 -0.00130 0.00007 + 74 6 H 1S -0.00080 -0.00009 -0.00426 -0.00991 -0.00105 + 75 2S -0.00126 -0.00035 -0.01131 -0.00361 -0.00162 + 76 3S 0.00021 -0.00004 -0.00116 0.00072 -0.00018 + 77 4PX -0.00004 0.00000 0.00000 -0.00077 -0.00002 + 78 4PY 0.00017 0.00001 -0.00018 0.00057 0.00000 + 79 4PZ 0.00000 -0.00001 0.00000 0.00000 -0.00006 + 80 5PX -0.00037 -0.00007 0.00097 -0.00119 -0.00021 + 81 5PY -0.00131 0.00019 -0.00089 -0.00195 0.00026 + 82 5PZ 0.00001 -0.00014 -0.00016 0.00006 0.00003 + 11 12 13 14 15 + 11 7PX 0.00668 + 12 7PY 0.00000 0.00384 + 13 7PZ 0.00000 0.00000 0.00655 + 14 8D 0 0.00000 0.00000 0.00000 0.00203 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00026 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00045 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00015 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00028 0.00000 -0.00004 0.00000 + 25 2S 0.00000 -0.00165 0.00000 0.00063 0.00000 + 26 3S 0.00000 -0.00732 0.00000 0.00024 0.00000 + 27 4S 0.00000 -0.00413 0.00000 -0.00004 0.00000 + 28 5PX -0.00065 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 -0.00066 0.00000 0.00145 0.00000 + 30 5PZ 0.00000 0.00000 -0.00117 0.00000 0.00000 + 31 6PX -0.00147 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 -0.00250 0.00000 0.00022 0.00000 + 33 6PZ 0.00000 0.00000 -0.00280 0.00000 0.00000 + 34 7PX -0.00077 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 -0.00113 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00118 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 40 8D+2 0.00000 -0.00004 0.00000 0.00007 0.00000 + 41 8D-2 0.00007 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00004 0.00000 0.00010 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 44 9D-1 0.00000 0.00000 0.00012 0.00000 0.00000 + 45 9D+2 0.00000 0.00005 0.00000 -0.00003 0.00000 + 46 9D-2 0.00016 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00058 0.00074 0.00625 0.00544 -0.00005 + 48 2S -0.00041 0.00104 0.00448 0.00032 -0.00001 + 49 3S -0.00005 0.00009 0.00024 0.00000 0.00000 + 50 4PX 0.00035 0.00000 0.00003 0.00003 0.00011 + 51 4PY 0.00000 0.00009 0.00003 0.00017 -0.00001 + 52 4PZ 0.00000 0.00001 -0.00009 0.00002 0.00002 + 53 5PX 0.00065 0.00000 0.00006 0.00002 0.00003 + 54 5PY -0.00001 0.00001 0.00003 0.00001 0.00000 + 55 5PZ 0.00004 0.00002 0.00044 -0.00006 0.00000 + 56 4 H 1S 0.00771 -0.00086 -0.00058 0.00177 -0.00021 + 57 2S 0.00481 -0.00051 -0.00034 0.00008 -0.00001 + 58 3S 0.00013 -0.00010 -0.00002 0.00000 0.00000 + 59 4PX -0.00014 -0.00001 0.00000 0.00004 0.00001 + 60 4PY 0.00002 0.00013 0.00000 0.00001 -0.00001 + 61 4PZ 0.00003 0.00000 0.00036 -0.00007 0.00012 + 62 5PX 0.00012 0.00000 0.00003 0.00000 0.00000 + 63 5PY 0.00001 -0.00094 0.00000 0.00001 0.00000 + 64 5PZ 0.00006 0.00000 0.00081 0.00001 0.00003 + 65 5 H 1S -0.00021 0.00165 -0.00261 0.00002 0.00000 + 66 2S -0.00068 0.00048 -0.00393 0.00001 -0.00001 + 67 3S -0.00012 -0.00025 -0.00051 0.00000 0.00000 + 68 4PX -0.00002 0.00001 0.00000 0.00000 0.00000 + 69 4PY 0.00000 0.00002 -0.00002 0.00000 0.00000 + 70 4PZ 0.00000 -0.00001 0.00004 0.00000 0.00000 + 71 5PX 0.00031 0.00004 -0.00003 0.00000 0.00000 + 72 5PY -0.00002 0.00002 -0.00010 0.00000 0.00000 + 73 5PZ -0.00003 -0.00021 0.00023 -0.00003 0.00000 + 74 6 H 1S -0.00209 -0.00286 -0.00037 0.00003 0.00000 + 75 2S -0.00386 -0.00072 -0.00065 0.00002 0.00001 + 76 3S -0.00061 0.00041 -0.00012 0.00000 0.00000 + 77 4PX 0.00004 -0.00007 0.00000 0.00000 0.00000 + 78 4PY -0.00001 0.00001 0.00000 0.00002 0.00000 + 79 4PZ 0.00000 0.00001 -0.00004 0.00000 0.00000 + 80 5PX 0.00053 -0.00015 -0.00003 0.00000 0.00000 + 81 5PY -0.00010 0.00004 0.00003 0.00000 0.00000 + 82 5PZ -0.00002 0.00002 0.00014 0.00001 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00104 + 17 8D+2 0.00000 0.00254 + 18 8D-2 0.00000 0.00000 0.00085 + 19 9D 0 0.00000 0.00000 0.00000 0.00187 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00117 + 21 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00021 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00020 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.00013 0.00000 0.00026 0.00000 + 25 2S 0.00000 0.00226 0.00000 -0.00130 0.00000 + 26 3S 0.00000 0.00158 0.00000 -0.00138 0.00000 + 27 4S 0.00000 0.00004 0.00000 0.00007 0.00000 + 28 5PX 0.00000 0.00000 0.00181 0.00000 0.00000 + 29 5PY 0.00000 0.00407 0.00000 0.00054 0.00000 + 30 5PZ 0.00194 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00185 0.00000 0.00000 + 32 6PY 0.00000 0.00063 0.00000 -0.00006 0.00000 + 33 6PZ 0.00210 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 35 7PY 0.00000 -0.00004 0.00000 -0.00004 0.00000 + 36 7PZ 0.00008 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00007 0.00000 0.00010 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 39 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00029 0.00000 -0.00004 0.00000 + 41 8D-2 0.00000 0.00000 -0.00003 0.00000 0.00000 + 42 9D 0 0.00000 -0.00004 0.00000 -0.00036 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00019 + 44 9D-1 0.00016 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00002 0.00000 0.00008 0.00000 + 46 9D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 47 3 H 1S 0.00173 0.00002 0.00018 -0.00599 -0.00164 + 48 2S 0.00014 0.00000 0.00002 -0.00069 -0.00013 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 -0.00006 0.00000 0.00000 0.00044 + 51 4PY -0.00002 -0.00007 -0.00002 -0.00016 -0.00003 + 52 4PZ 0.00014 -0.00001 0.00000 0.00050 -0.00001 + 53 5PX 0.00000 0.00001 -0.00002 -0.00004 0.00017 + 54 5PY -0.00002 0.00005 0.00000 0.00000 -0.00001 + 55 5PZ 0.00000 0.00000 0.00000 0.00020 0.00000 + 56 4 H 1S 0.00012 0.00461 0.00114 -0.00159 -0.00222 + 57 2S 0.00001 0.00026 0.00011 -0.00028 -0.00024 + 58 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00007 0.00011 0.00000 -0.00002 + 60 4PY -0.00002 0.00003 -0.00002 0.00001 -0.00002 + 61 4PZ 0.00001 0.00004 -0.00001 0.00003 0.00045 + 62 5PX 0.00000 -0.00007 -0.00001 -0.00003 0.00001 + 63 5PY 0.00002 0.00005 -0.00004 -0.00002 0.00000 + 64 5PZ -0.00001 0.00000 0.00000 -0.00004 0.00021 + 65 5 H 1S 0.00027 -0.00001 0.00000 -0.00077 0.00002 + 66 2S 0.00014 0.00000 0.00000 -0.00022 -0.00006 + 67 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 4PX 0.00000 0.00000 0.00001 0.00000 -0.00001 + 69 4PY 0.00003 0.00002 0.00000 0.00000 0.00000 + 70 4PZ 0.00001 0.00001 0.00000 -0.00013 0.00000 + 71 5PX 0.00001 0.00001 0.00001 0.00000 0.00003 + 72 5PY 0.00000 0.00000 0.00000 0.00003 -0.00002 + 73 5PZ 0.00001 0.00003 0.00000 -0.00002 0.00001 + 74 6 H 1S 0.00002 -0.00004 0.00039 0.00011 0.00009 + 75 2S 0.00000 -0.00013 0.00018 -0.00028 0.00008 + 76 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 77 4PX 0.00000 0.00001 0.00001 -0.00001 0.00000 + 78 4PY 0.00000 0.00001 0.00002 0.00002 0.00000 + 79 4PZ 0.00001 0.00000 0.00000 -0.00001 -0.00001 + 80 5PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 + 81 5PY 0.00000 0.00001 0.00001 -0.00004 0.00000 + 82 5PZ 0.00002 0.00000 0.00001 -0.00001 -0.00006 + 21 22 23 24 25 + 21 9D-1 0.00093 + 22 9D+2 0.00000 0.00258 + 23 9D-2 0.00000 0.00000 0.00107 + 24 2 N 1S 0.00000 0.00078 0.00000 2.07349 + 25 2S 0.00000 -0.00349 0.00000 -0.03021 0.37113 + 26 3S 0.00000 -0.00544 0.00000 -0.03738 0.29082 + 27 4S 0.00000 -0.00046 0.00000 -0.00304 0.02455 + 28 5PX 0.00000 0.00000 0.00316 0.00000 0.00000 + 29 5PY 0.00000 0.00128 0.00000 0.00000 0.00000 + 30 5PZ 0.00169 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00239 0.00000 0.00000 + 32 6PY 0.00000 -0.00017 0.00000 0.00000 0.00000 + 33 6PZ 0.00198 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 35 7PY 0.00000 0.00005 0.00000 0.00000 0.00000 + 36 7PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00016 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 42 9D 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00012 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 47 3 H 1S -0.00325 0.00005 -0.00050 0.00000 -0.00014 + 48 2S -0.00029 -0.00003 -0.00006 0.00012 -0.00062 + 49 3S 0.00000 0.00000 0.00000 -0.00001 0.00044 + 50 4PX -0.00001 0.00006 -0.00005 0.00000 0.00000 + 51 4PY 0.00028 -0.00004 -0.00001 0.00000 0.00001 + 52 4PZ -0.00001 0.00003 -0.00003 0.00000 -0.00001 + 53 5PX -0.00001 -0.00001 -0.00002 0.00000 0.00001 + 54 5PY -0.00011 -0.00010 -0.00002 0.00023 -0.00264 + 55 5PZ 0.00000 0.00001 0.00000 0.00008 -0.00060 + 56 4 H 1S -0.00031 -0.00664 -0.00177 0.00001 -0.00056 + 57 2S -0.00004 -0.00055 -0.00006 0.00052 -0.00595 + 58 3S 0.00000 0.00000 0.00000 0.00008 -0.00101 + 59 4PX -0.00001 0.00058 -0.00001 0.00000 -0.00002 + 60 4PY 0.00000 -0.00014 0.00023 0.00000 0.00003 + 61 4PZ -0.00005 -0.00002 -0.00001 0.00000 0.00000 + 62 5PX 0.00000 0.00019 -0.00002 0.00015 -0.00150 + 63 5PY 0.00001 0.00010 -0.00038 0.00021 -0.00208 + 64 5PZ 0.00001 0.00000 0.00000 0.00000 0.00001 + 65 5 H 1S 0.00016 -0.00028 0.00007 -0.00349 0.04442 + 66 2S -0.00015 -0.00007 -0.00002 -0.00019 0.00633 + 67 3S 0.00000 0.00000 0.00000 0.00006 -0.00056 + 68 4PX 0.00001 0.00000 0.00004 -0.00006 0.00039 + 69 4PY 0.00006 0.00002 0.00001 -0.00012 0.00097 + 70 4PZ 0.00000 -0.00008 0.00000 -0.00117 0.00964 + 71 5PX 0.00001 0.00001 -0.00004 -0.00001 0.00014 + 72 5PY -0.00002 0.00000 -0.00002 0.00001 0.00058 + 73 5PZ -0.00001 -0.00016 -0.00002 -0.00029 0.00454 + 74 6 H 1S -0.00014 -0.00105 0.00271 -0.00360 0.04629 + 75 2S 0.00003 -0.00024 0.00047 0.00035 0.00133 + 76 3S 0.00000 0.00000 -0.00001 -0.00002 0.00038 + 77 4PX -0.00001 -0.00016 0.00002 -0.00127 0.01039 + 78 4PY -0.00001 0.00001 0.00001 -0.00005 0.00046 + 79 4PZ 0.00004 0.00000 0.00001 -0.00004 0.00031 + 80 5PX 0.00001 -0.00023 -0.00002 0.00004 0.00200 + 81 5PY 0.00003 0.00003 0.00001 0.00012 -0.00063 + 82 5PZ -0.00001 0.00001 0.00000 0.00003 -0.00026 + 26 27 28 29 30 + 26 3S 0.43729 + 27 4S 0.07640 0.04535 + 28 5PX 0.00000 0.00000 0.52151 + 29 5PY 0.00000 0.00000 0.00000 0.37603 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.53169 + 31 6PX 0.00000 0.00000 0.15440 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.10225 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.16221 + 34 7PX 0.00000 0.00000 0.00736 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00359 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00716 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00049 0.01333 -0.00007 -0.00116 -0.00057 + 48 2S 0.00814 0.01994 -0.00062 -0.00271 -0.00302 + 49 3S 0.00376 0.00357 -0.00007 -0.00019 -0.00021 + 50 4PX -0.00001 0.00001 0.00000 0.00000 0.00000 + 51 4PY 0.00007 0.00018 0.00000 0.00014 -0.00001 + 52 4PZ -0.00024 0.00009 0.00000 -0.00006 0.00000 + 53 5PX 0.00015 0.00014 0.00023 0.00009 -0.00007 + 54 5PY -0.00372 -0.00027 -0.00014 -0.00021 -0.00021 + 55 5PZ -0.00079 0.00005 -0.00015 -0.00023 -0.00002 + 56 4 H 1S -0.00888 -0.01204 -0.00066 -0.00080 -0.00009 + 57 2S -0.02264 -0.01569 -0.00428 -0.00126 -0.00035 + 58 3S -0.00508 -0.00355 -0.00036 0.00021 -0.00004 + 59 4PX -0.00042 -0.00018 -0.00001 -0.00004 0.00000 + 60 4PY 0.00006 -0.00007 -0.00004 0.00017 0.00001 + 61 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00001 + 62 5PX -0.00352 -0.00079 0.00017 -0.00037 -0.00007 + 63 5PY -0.00273 0.00067 -0.00081 -0.00131 0.00019 + 64 5PZ -0.00004 -0.00002 -0.00010 0.00001 -0.00014 + 65 5 H 1S 0.03186 -0.01653 0.00677 0.01433 0.10522 + 66 2S -0.00820 -0.02043 0.00111 0.00210 0.01855 + 67 3S -0.00271 -0.00222 -0.00003 0.00003 0.00013 + 68 4PX -0.00026 -0.00007 0.00309 0.00005 0.00184 + 69 4PY 0.00017 -0.00008 0.00002 0.00059 0.00363 + 70 4PZ 0.00580 0.00004 0.00117 0.00310 0.00620 + 71 5PX -0.00044 -0.00027 0.00072 -0.00007 0.00064 + 72 5PY 0.00061 0.00004 -0.00014 -0.00139 0.00014 + 73 5PZ 0.00693 0.00104 0.00038 0.00058 0.00003 + 74 6 H 1S 0.03810 0.00566 0.11330 0.00894 0.00569 + 75 2S -0.00758 -0.00053 0.01723 0.00138 0.00095 + 76 3S 0.00072 -0.00003 0.00007 -0.00002 -0.00001 + 77 4PX 0.00619 0.00028 0.00795 0.00212 0.00109 + 78 4PY -0.00001 -0.00003 0.00237 0.00100 -0.00002 + 79 4PZ -0.00029 -0.00007 0.00173 0.00000 0.00343 + 80 5PX 0.00409 0.00078 0.00000 0.00058 0.00024 + 81 5PY -0.00066 -0.00021 -0.00021 -0.00307 -0.00007 + 82 5PZ -0.00084 -0.00020 0.00058 -0.00002 0.00086 + 31 32 33 34 35 + 31 6PX 0.18454 + 32 6PY 0.00000 0.12889 + 33 6PZ 0.00000 0.00000 0.19765 + 34 7PX 0.01953 0.00000 0.00000 0.00668 + 35 7PY 0.00000 0.01087 0.00000 0.00000 0.00384 + 36 7PZ 0.00000 0.00000 0.01981 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00077 -0.01251 -0.00482 -0.00021 0.00165 + 48 2S -0.00198 -0.01051 -0.00947 -0.00068 0.00048 + 49 3S -0.00023 -0.00070 -0.00080 -0.00012 -0.00025 + 50 4PX -0.00002 -0.00002 -0.00001 -0.00002 0.00001 + 51 4PY -0.00001 0.00047 -0.00010 0.00000 0.00002 + 52 4PZ -0.00002 -0.00076 0.00000 0.00000 -0.00001 + 53 5PX 0.00070 0.00011 -0.00014 0.00031 0.00004 + 54 5PY -0.00019 -0.00115 -0.00020 -0.00002 0.00002 + 55 5PZ -0.00023 -0.00130 0.00007 -0.00003 -0.00021 + 56 4 H 1S -0.00426 -0.00991 -0.00105 -0.00209 -0.00286 + 57 2S -0.01131 -0.00361 -0.00162 -0.00386 -0.00072 + 58 3S -0.00116 0.00072 -0.00018 -0.00061 0.00041 + 59 4PX 0.00000 -0.00077 -0.00002 0.00004 -0.00007 + 60 4PY -0.00018 0.00057 0.00000 -0.00001 0.00001 + 61 4PZ 0.00000 0.00000 -0.00006 0.00000 0.00001 + 62 5PX 0.00097 -0.00119 -0.00021 0.00053 -0.00015 + 63 5PY -0.00089 -0.00195 0.00026 -0.00010 0.00004 + 64 5PZ -0.00016 0.00006 0.00003 -0.00002 0.00002 + 65 5 H 1S 0.00385 0.00347 0.08816 -0.00058 0.00074 + 66 2S 0.00057 0.00173 0.02855 -0.00041 0.00104 + 67 3S -0.00009 0.00009 0.00041 -0.00005 0.00009 + 68 4PX 0.00352 -0.00008 0.00086 0.00035 0.00000 + 69 4PY -0.00006 0.00151 0.00135 0.00000 0.00009 + 70 4PZ 0.00053 0.00032 0.00004 0.00000 0.00001 + 71 5PX 0.00255 -0.00014 0.00078 0.00065 0.00000 + 72 5PY -0.00014 -0.00056 0.00015 -0.00001 0.00001 + 73 5PZ 0.00058 0.00036 0.00116 0.00004 0.00002 + 74 6 H 1S 0.09234 0.00125 0.00315 0.00771 -0.00086 + 75 2S 0.02616 0.00086 0.00038 0.00481 -0.00051 + 76 3S 0.00023 -0.00012 -0.00003 0.00013 -0.00010 + 77 4PX 0.00023 0.00016 0.00049 -0.00014 -0.00001 + 78 4PY 0.00091 0.00152 -0.00005 0.00002 0.00013 + 79 4PZ 0.00081 -0.00007 0.00387 0.00003 0.00000 + 80 5PX 0.00058 0.00043 0.00038 0.00012 0.00000 + 81 5PY -0.00021 -0.00488 -0.00007 0.00001 -0.00094 + 82 5PZ 0.00072 -0.00004 0.00300 0.00006 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00655 + 37 8D 0 0.00000 0.00203 + 38 8D+1 0.00000 0.00000 0.00026 + 39 8D-1 0.00000 0.00000 0.00000 0.00104 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00254 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00045 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00021 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00261 0.00002 0.00000 0.00027 -0.00001 + 48 2S -0.00393 0.00001 -0.00001 0.00014 0.00000 + 49 3S -0.00051 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY -0.00002 0.00000 0.00000 0.00003 0.00002 + 52 4PZ 0.00004 0.00000 0.00000 0.00001 0.00001 + 53 5PX -0.00003 0.00000 0.00000 0.00001 0.00001 + 54 5PY -0.00010 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00023 -0.00003 0.00000 0.00001 0.00003 + 56 4 H 1S -0.00037 0.00003 0.00000 0.00002 -0.00004 + 57 2S -0.00065 0.00002 0.00001 0.00000 -0.00013 + 58 3S -0.00012 0.00000 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 60 4PY 0.00000 0.00002 0.00000 0.00000 0.00001 + 61 4PZ -0.00004 0.00000 0.00000 0.00001 0.00000 + 62 5PX -0.00003 0.00000 0.00000 0.00000 -0.00005 + 63 5PY 0.00003 0.00000 0.00000 0.00000 0.00001 + 64 5PZ 0.00014 0.00001 0.00000 0.00002 0.00000 + 65 5 H 1S 0.00625 0.00544 -0.00005 0.00173 0.00002 + 66 2S 0.00448 0.00032 -0.00001 0.00014 0.00000 + 67 3S 0.00024 0.00000 0.00000 0.00000 0.00000 + 68 4PX 0.00003 0.00003 0.00011 0.00000 -0.00006 + 69 4PY 0.00003 0.00017 -0.00001 -0.00002 -0.00007 + 70 4PZ -0.00009 0.00002 0.00002 0.00014 -0.00001 + 71 5PX 0.00006 0.00002 0.00003 0.00000 0.00001 + 72 5PY 0.00003 0.00001 0.00000 -0.00002 0.00005 + 73 5PZ 0.00044 -0.00006 0.00000 0.00000 0.00000 + 74 6 H 1S -0.00058 0.00177 -0.00021 0.00012 0.00461 + 75 2S -0.00034 0.00008 -0.00001 0.00001 0.00026 + 76 3S -0.00002 0.00000 0.00000 0.00000 0.00000 + 77 4PX 0.00000 0.00004 0.00001 0.00000 0.00007 + 78 4PY 0.00000 0.00001 -0.00001 -0.00002 0.00003 + 79 4PZ 0.00036 -0.00007 0.00012 0.00001 0.00004 + 80 5PX 0.00003 0.00000 0.00000 0.00000 -0.00007 + 81 5PY 0.00000 0.00001 0.00000 0.00002 0.00005 + 82 5PZ 0.00081 0.00001 0.00003 -0.00001 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00085 + 42 9D 0 0.00000 0.00187 + 43 9D+1 0.00000 0.00000 0.00117 + 44 9D-1 0.00000 0.00000 0.00000 0.00093 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00258 + 46 9D-2 0.00020 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 -0.00077 0.00002 0.00016 -0.00028 + 48 2S 0.00000 -0.00022 -0.00006 -0.00015 -0.00007 + 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PX 0.00001 0.00000 -0.00001 0.00001 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00006 0.00002 + 52 4PZ 0.00000 -0.00013 0.00000 0.00000 -0.00008 + 53 5PX 0.00001 0.00000 0.00003 0.00001 0.00001 + 54 5PY 0.00000 0.00003 -0.00002 -0.00002 0.00000 + 55 5PZ 0.00000 -0.00002 0.00001 -0.00001 -0.00016 + 56 4 H 1S 0.00039 0.00011 0.00009 -0.00014 -0.00105 + 57 2S 0.00018 -0.00028 0.00008 0.00003 -0.00024 + 58 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 59 4PX 0.00001 -0.00001 0.00000 -0.00001 -0.00016 + 60 4PY 0.00002 0.00002 0.00000 -0.00001 0.00001 + 61 4PZ 0.00000 -0.00001 -0.00001 0.00004 0.00000 + 62 5PX 0.00000 -0.00001 0.00000 0.00001 -0.00023 + 63 5PY 0.00001 -0.00004 0.00000 0.00003 0.00003 + 64 5PZ 0.00001 -0.00001 -0.00006 -0.00001 0.00001 + 65 5 H 1S 0.00018 -0.00599 -0.00164 -0.00325 0.00005 + 66 2S 0.00002 -0.00069 -0.00013 -0.00029 -0.00003 + 67 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 4PX 0.00000 0.00000 0.00044 -0.00001 0.00006 + 69 4PY -0.00002 -0.00016 -0.00003 0.00028 -0.00004 + 70 4PZ 0.00000 0.00050 -0.00001 -0.00001 0.00003 + 71 5PX -0.00002 -0.00004 0.00017 -0.00001 -0.00001 + 72 5PY 0.00000 0.00000 -0.00001 -0.00011 -0.00010 + 73 5PZ 0.00000 0.00020 0.00000 0.00000 0.00001 + 74 6 H 1S 0.00114 -0.00159 -0.00222 -0.00031 -0.00664 + 75 2S 0.00011 -0.00028 -0.00024 -0.00004 -0.00055 + 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 4PX 0.00011 0.00000 -0.00002 -0.00001 0.00058 + 78 4PY -0.00002 0.00001 -0.00002 0.00000 -0.00014 + 79 4PZ -0.00001 0.00003 0.00045 -0.00005 -0.00002 + 80 5PX -0.00001 -0.00003 0.00001 0.00000 0.00019 + 81 5PY -0.00004 -0.00002 0.00000 0.00001 0.00010 + 82 5PZ 0.00000 -0.00004 0.00021 0.00001 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00107 + 47 3 H 1S 0.00007 0.41480 + 48 2S -0.00002 0.10315 0.06815 + 49 3S 0.00000 0.00182 0.00392 0.00127 + 50 4PX 0.00004 0.00000 0.00000 0.00000 0.00104 + 51 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX -0.00004 0.00000 0.00000 0.00000 0.00023 + 54 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 55 5PZ -0.00002 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00271 -0.00579 -0.01354 0.00035 0.00111 + 57 2S 0.00047 -0.01370 -0.01768 -0.00149 0.00043 + 58 3S -0.00001 -0.00049 -0.00235 -0.00102 0.00000 + 59 4PX 0.00002 0.00019 -0.00025 0.00001 0.00009 + 60 4PY 0.00001 0.00002 0.00001 0.00000 0.00000 + 61 4PZ 0.00001 0.00107 0.00053 0.00001 0.00011 + 62 5PX -0.00002 -0.00017 -0.00084 -0.00008 0.00000 + 63 5PY 0.00001 -0.00020 -0.00011 0.00000 0.00000 + 64 5PZ 0.00000 -0.00071 -0.00052 -0.00001 0.00009 + 65 5 H 1S -0.00050 -0.00060 -0.00549 -0.00084 -0.00001 + 66 2S -0.00006 -0.00549 -0.00916 -0.00142 -0.00008 + 67 3S 0.00000 -0.00084 -0.00142 -0.00055 -0.00001 + 68 4PX -0.00005 -0.00001 -0.00008 -0.00001 0.00000 + 69 4PY -0.00001 -0.00006 -0.00030 -0.00002 0.00000 + 70 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 71 5PX -0.00002 -0.00035 -0.00039 -0.00003 0.00002 + 72 5PY -0.00002 -0.00122 -0.00080 -0.00009 -0.00002 + 73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 6 H 1S -0.00177 0.00004 -0.00197 -0.00152 0.00000 + 75 2S -0.00006 -0.00075 -0.00236 -0.00077 -0.00007 + 76 3S 0.00000 -0.00012 -0.00010 0.00016 -0.00001 + 77 4PX -0.00001 0.00000 -0.00004 -0.00001 0.00000 + 78 4PY 0.00023 -0.00002 -0.00017 -0.00002 0.00000 + 79 4PZ -0.00001 -0.00001 -0.00014 -0.00002 0.00000 + 80 5PX -0.00002 -0.00003 0.00012 0.00003 0.00001 + 81 5PY -0.00038 -0.00138 -0.00097 0.00004 0.00000 + 82 5PZ 0.00000 -0.00036 -0.00059 -0.00006 -0.00001 + 51 52 53 54 55 + 51 4PY 0.00085 + 52 4PZ 0.00000 0.00360 + 53 5PX 0.00000 0.00000 0.00061 + 54 5PY 0.00003 0.00000 0.00000 0.00073 + 55 5PZ 0.00000 0.00054 0.00000 0.00000 0.00094 + 56 4 H 1S -0.00002 0.00020 -0.00064 0.00021 -0.00046 + 57 2S -0.00002 -0.00030 -0.00077 0.00006 -0.00130 + 58 3S 0.00000 0.00000 -0.00003 0.00000 -0.00009 + 59 4PX 0.00000 0.00014 0.00000 0.00001 0.00007 + 60 4PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 61 4PZ 0.00001 0.00007 0.00011 0.00000 0.00000 + 62 5PX 0.00000 0.00005 0.00005 0.00001 0.00003 + 63 5PY 0.00000 -0.00001 0.00000 0.00011 0.00000 + 64 5PZ 0.00000 0.00000 0.00003 0.00000 0.00010 + 65 5 H 1S -0.00006 0.00000 -0.00035 -0.00122 0.00000 + 66 2S -0.00030 0.00000 -0.00039 -0.00080 0.00000 + 67 3S -0.00002 0.00000 -0.00003 -0.00009 0.00000 + 68 4PX 0.00000 0.00000 0.00002 -0.00002 0.00000 + 69 4PY 0.00000 0.00000 -0.00001 -0.00006 0.00000 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 71 5PX -0.00001 0.00000 0.00009 -0.00004 0.00000 + 72 5PY -0.00006 0.00000 -0.00004 -0.00019 0.00000 + 73 5PZ 0.00000 0.00001 0.00000 0.00000 0.00007 + 74 6 H 1S -0.00001 0.00000 0.00010 -0.00128 -0.00107 + 75 2S -0.00004 -0.00007 -0.00001 -0.00011 -0.00099 + 76 3S 0.00001 -0.00001 -0.00003 0.00005 -0.00007 + 77 4PX 0.00000 0.00000 0.00000 -0.00005 -0.00003 + 78 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00004 + 79 4PZ 0.00000 0.00000 0.00001 -0.00003 0.00000 + 80 5PX -0.00001 -0.00001 0.00001 0.00001 -0.00003 + 81 5PY -0.00007 -0.00005 0.00008 0.00009 0.00000 + 82 5PZ -0.00001 0.00000 0.00001 0.00000 0.00004 + 56 57 58 59 60 + 56 4 H 1S 0.41406 + 57 2S 0.08941 0.06033 + 58 3S 0.00132 0.00374 0.00144 + 59 4PX 0.00000 0.00000 0.00000 0.00379 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00057 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00033 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00016 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 5 H 1S 0.00004 -0.00075 -0.00012 0.00000 -0.00002 + 66 2S -0.00197 -0.00236 -0.00010 -0.00004 -0.00017 + 67 3S -0.00152 -0.00077 0.00016 -0.00001 -0.00002 + 68 4PX 0.00000 -0.00007 -0.00001 0.00000 0.00000 + 69 4PY -0.00001 -0.00004 0.00001 0.00000 0.00000 + 70 4PZ 0.00000 -0.00007 -0.00001 0.00000 0.00000 + 71 5PX 0.00010 -0.00001 -0.00003 0.00000 0.00000 + 72 5PY -0.00128 -0.00011 0.00005 -0.00005 -0.00003 + 73 5PZ -0.00107 -0.00099 -0.00007 -0.00003 -0.00004 + 74 6 H 1S 0.00008 0.00300 0.00177 0.00000 0.00000 + 75 2S 0.00300 0.00808 0.00182 0.00008 0.00007 + 76 3S 0.00177 0.00182 0.00023 0.00002 0.00002 + 77 4PX 0.00000 0.00008 0.00002 0.00000 0.00000 + 78 4PY 0.00000 0.00007 0.00002 0.00000 0.00000 + 79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 5PX 0.00031 0.00045 -0.00003 0.00000 0.00001 + 81 5PY 0.00071 0.00088 -0.00004 0.00003 0.00000 + 82 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 4PZ 0.00107 + 62 5PX 0.00000 0.00079 + 63 5PY 0.00000 0.00000 0.00117 + 64 5PZ 0.00020 0.00000 0.00000 0.00057 + 65 5 H 1S -0.00001 -0.00003 -0.00138 -0.00036 0.41480 + 66 2S -0.00014 0.00012 -0.00097 -0.00059 0.10315 + 67 3S -0.00002 0.00003 0.00004 -0.00006 0.00182 + 68 4PX 0.00000 0.00001 0.00000 -0.00001 0.00000 + 69 4PY 0.00000 -0.00001 -0.00007 -0.00001 0.00000 + 70 4PZ 0.00000 -0.00001 -0.00005 0.00000 0.00000 + 71 5PX 0.00001 0.00001 0.00008 0.00001 0.00000 + 72 5PY -0.00003 0.00001 0.00009 0.00000 0.00000 + 73 5PZ 0.00000 -0.00003 0.00000 0.00004 0.00000 + 74 6 H 1S 0.00000 0.00031 0.00071 0.00000 -0.00579 + 75 2S 0.00000 0.00045 0.00088 0.00000 -0.01370 + 76 3S 0.00000 -0.00003 -0.00004 0.00000 -0.00049 + 77 4PX 0.00000 0.00000 0.00003 0.00000 0.00019 + 78 4PY 0.00000 0.00001 0.00000 0.00000 0.00002 + 79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00107 + 80 5PX 0.00000 -0.00002 0.00010 0.00000 -0.00017 + 81 5PY 0.00000 0.00010 0.00004 0.00000 -0.00020 + 82 5PZ 0.00000 0.00000 0.00000 0.00007 -0.00071 + 66 67 68 69 70 + 66 2S 0.06815 + 67 3S 0.00392 0.00127 + 68 4PX 0.00000 0.00000 0.00104 + 69 4PY 0.00000 0.00000 0.00000 0.00085 + 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00360 + 71 5PX 0.00000 0.00000 0.00023 0.00000 0.00000 + 72 5PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00054 + 74 6 H 1S -0.01354 0.00035 0.00111 -0.00002 0.00020 + 75 2S -0.01768 -0.00149 0.00043 -0.00002 -0.00030 + 76 3S -0.00235 -0.00102 0.00000 0.00000 0.00000 + 77 4PX -0.00025 0.00001 0.00009 0.00000 0.00014 + 78 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 79 4PZ 0.00053 0.00001 0.00011 0.00001 0.00007 + 80 5PX -0.00084 -0.00008 0.00000 0.00000 0.00005 + 81 5PY -0.00011 0.00000 0.00000 0.00000 -0.00001 + 82 5PZ -0.00052 -0.00001 0.00009 0.00000 0.00000 + 71 72 73 74 75 + 71 5PX 0.00061 + 72 5PY 0.00000 0.00073 + 73 5PZ 0.00000 0.00000 0.00094 + 74 6 H 1S -0.00064 0.00021 -0.00046 0.41406 + 75 2S -0.00077 0.00006 -0.00130 0.08941 0.06033 + 76 3S -0.00003 0.00000 -0.00009 0.00132 0.00374 + 77 4PX 0.00000 0.00001 0.00007 0.00000 0.00000 + 78 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 + 79 4PZ 0.00011 0.00000 0.00000 0.00000 0.00000 + 80 5PX 0.00005 0.00001 0.00003 0.00000 0.00000 + 81 5PY 0.00000 0.00011 0.00000 0.00000 0.00000 + 82 5PZ 0.00003 0.00000 0.00010 0.00000 0.00000 + 76 77 78 79 80 + 76 3S 0.00144 + 77 4PX 0.00000 0.00379 + 78 4PY 0.00000 0.00000 0.00057 + 79 4PZ 0.00000 0.00000 0.00000 0.00107 + 80 5PX 0.00000 0.00033 0.00000 0.00000 0.00079 + 81 5PY 0.00000 0.00000 -0.00016 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 0.00000 0.00020 0.00000 + 81 82 + 81 5PY 0.00117 + 82 5PZ 0.00000 0.00057 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99902 0.99951 0.99951 0.00000 + 2 2S 0.75394 0.37697 0.37697 0.00000 + 3 3S 0.70230 0.35115 0.35115 0.00000 + 4 4S 0.05438 0.02719 0.02719 0.00000 + 5 5PX 0.83378 0.41689 0.41689 0.00000 + 6 5PY 0.64369 0.32185 0.32185 0.00000 + 7 5PZ 0.84348 0.42174 0.42174 0.00000 + 8 6PX 0.46633 0.23316 0.23316 0.00000 + 9 6PY 0.26943 0.13472 0.13472 0.00000 + 10 6PZ 0.48329 0.24165 0.24165 0.00000 + 11 7PX 0.03674 0.01837 0.01837 0.00000 + 12 7PY -0.00071 -0.00035 -0.00035 0.00000 + 13 7PZ 0.03235 0.01617 0.01617 0.00000 + 14 8D 0 0.01213 0.00606 0.00606 0.00000 + 15 8D+1 0.00039 0.00020 0.00020 0.00000 + 16 8D-1 0.00804 0.00402 0.00402 0.00000 + 17 8D+2 0.01584 0.00792 0.00792 0.00000 + 18 8D-2 0.00687 0.00344 0.00344 0.00000 + 19 9D 0 -0.01018 -0.00509 -0.00509 0.00000 + 20 9D+1 -0.00185 -0.00092 -0.00092 0.00000 + 21 9D-1 0.00130 0.00065 0.00065 0.00000 + 22 9D+2 -0.01375 -0.00687 -0.00687 0.00000 + 23 9D-2 0.00758 0.00379 0.00379 0.00000 + 24 2 N 1S 1.99902 0.99951 0.99951 0.00000 + 25 2S 0.75394 0.37697 0.37697 0.00000 + 26 3S 0.70230 0.35115 0.35115 0.00000 + 27 4S 0.05438 0.02719 0.02719 0.00000 + 28 5PX 0.83378 0.41689 0.41689 0.00000 + 29 5PY 0.64369 0.32185 0.32185 0.00000 + 30 5PZ 0.84348 0.42174 0.42174 0.00000 + 31 6PX 0.46633 0.23316 0.23316 0.00000 + 32 6PY 0.26943 0.13472 0.13472 0.00000 + 33 6PZ 0.48329 0.24165 0.24165 0.00000 + 34 7PX 0.03674 0.01837 0.01837 0.00000 + 35 7PY -0.00071 -0.00035 -0.00035 0.00000 + 36 7PZ 0.03235 0.01617 0.01617 0.00000 + 37 8D 0 0.01213 0.00606 0.00606 0.00000 + 38 8D+1 0.00039 0.00020 0.00020 0.00000 + 39 8D-1 0.00804 0.00402 0.00402 0.00000 + 40 8D+2 0.01584 0.00792 0.00792 0.00000 + 41 8D-2 0.00687 0.00344 0.00344 0.00000 + 42 9D 0 -0.01018 -0.00509 -0.00509 0.00000 + 43 9D+1 -0.00185 -0.00092 -0.00092 0.00000 + 44 9D-1 0.00130 0.00065 0.00065 0.00000 + 45 9D+2 -0.01375 -0.00687 -0.00687 0.00000 + 46 9D-2 0.00758 0.00379 0.00379 0.00000 + 47 3 H 1S 0.76032 0.38016 0.38016 0.00000 + 48 2S 0.14588 0.07294 0.07294 0.00000 + 49 3S -0.00023 -0.00012 -0.00012 0.00000 + 50 4PX 0.01307 0.00654 0.00654 0.00000 + 51 4PY 0.00933 0.00467 0.00467 0.00000 + 52 4PZ 0.02926 0.01463 0.01463 0.00000 + 53 5PX 0.00535 0.00268 0.00268 0.00000 + 54 5PY -0.01210 -0.00605 -0.00605 0.00000 + 55 5PZ 0.01035 0.00518 0.00518 0.00000 + 56 4 H 1S 0.75723 0.37862 0.37862 0.00000 + 57 2S 0.10038 0.05019 0.05019 0.00000 + 58 3S -0.00336 -0.00168 -0.00168 0.00000 + 59 4PX 0.03100 0.01550 0.01550 0.00000 + 60 4PY 0.00720 0.00360 0.00360 0.00000 + 61 4PZ 0.01350 0.00675 0.00675 0.00000 + 62 5PX 0.00412 0.00206 0.00206 0.00000 + 63 5PY -0.01924 -0.00962 -0.00962 0.00000 + 64 5PZ 0.00354 0.00177 0.00177 0.00000 + 65 5 H 1S 0.76032 0.38016 0.38016 0.00000 + 66 2S 0.14588 0.07294 0.07294 0.00000 + 67 3S -0.00023 -0.00012 -0.00012 0.00000 + 68 4PX 0.01307 0.00654 0.00654 0.00000 + 69 4PY 0.00933 0.00467 0.00467 0.00000 + 70 4PZ 0.02926 0.01463 0.01463 0.00000 + 71 5PX 0.00535 0.00268 0.00268 0.00000 + 72 5PY -0.01210 -0.00605 -0.00605 0.00000 + 73 5PZ 0.01035 0.00518 0.00518 0.00000 + 74 6 H 1S 0.75723 0.37862 0.37862 0.00000 + 75 2S 0.10038 0.05019 0.05019 0.00000 + 76 3S -0.00336 -0.00168 -0.00168 0.00000 + 77 4PX 0.03100 0.01550 0.01550 0.00000 + 78 4PY 0.00720 0.00360 0.00360 0.00000 + 79 4PZ 0.01350 0.00675 0.00675 0.00000 + 80 5PX 0.00412 0.00206 0.00206 0.00000 + 81 5PY -0.01924 -0.00962 -0.00962 0.00000 + 82 5PZ 0.00354 0.00177 0.00177 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.515238 0.008507 0.374731 0.405536 -0.020132 -0.139475 + 2 N 0.008507 6.515238 -0.020132 -0.139475 0.374731 0.405536 + 3 H 0.374731 -0.020132 0.711380 -0.057285 -0.032774 -0.014692 + 4 H 0.405536 -0.139475 -0.057285 0.673452 -0.014692 0.026829 + 5 H -0.020132 0.374731 -0.032774 -0.014692 0.711380 -0.057285 + 6 H -0.139475 0.405536 -0.014692 0.026829 -0.057285 0.673452 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.144405 0.000000 + 2 N -0.144405 0.000000 + 3 H 0.038771 0.000000 + 4 H 0.105634 0.000000 + 5 H 0.038771 0.000000 + 6 H 0.105634 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 83.2962 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.1140 Tot= 2.1140 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.3985 YY= -13.2507 ZZ= -13.2034 + XY= -2.6846 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5523 YY= -0.2998 ZZ= -0.2525 + XY= -2.6846 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3103 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2285 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 3.6573 XYZ= 2.3553 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.9155 YYYY= -64.5129 ZZZZ= -19.2382 XXXY= -1.2302 + XXXZ= 0.0000 YYYX= -1.6875 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.0538 XXZZ= -6.4887 YYZZ= -13.5985 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7108 + N-N= 4.147300574520D+01 E-N=-3.439133174334D+02 KE= 1.109764934761D+02 + Symmetry A KE= 5.701792021515D+01 + Symmetry B KE= 5.395857326095D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.580292 22.124212 + 2 O -15.579847 22.129903 + 3 O -1.257354 1.856213 + 4 O -1.012026 1.865272 + 5 O -0.675051 1.323405 + 6 O -0.666935 1.302532 + 7 O -0.604626 1.545663 + 8 O -0.416265 1.681579 + 9 O -0.412784 1.659468 + 10 V 0.035734 0.105399 + 11 V 0.051180 0.097908 + 12 V 0.059157 0.082912 + 13 V 0.063492 0.090596 + 14 V 0.158756 0.235615 + 15 V 0.161899 0.297928 + 16 V 0.171565 0.215008 + 17 V 0.180592 0.408063 + 18 V 0.199783 0.347752 + 19 V 0.217768 0.353570 + 20 V 0.219356 0.338103 + 21 V 0.275933 0.628001 + 22 V 0.282034 0.526064 + 23 V 0.301465 0.334452 + 24 V 0.348459 0.643561 + 25 V 0.385720 0.582576 + 26 V 0.406061 1.423715 + 27 V 0.406198 0.522764 + 28 V 0.442087 0.770046 + 29 V 0.471087 0.835590 + 30 V 0.474906 0.811784 + 31 V 0.492718 0.678398 + 32 V 0.535987 0.675490 + 33 V 0.547717 0.731281 + 34 V 0.611087 1.249754 + 35 V 0.626383 1.114030 + 36 V 0.657305 1.047063 + 37 V 0.660511 1.146474 + 38 V 0.664268 0.925947 + 39 V 0.687072 1.151771 + 40 V 0.755776 1.393425 + 41 V 0.814513 1.129183 + 42 V 0.849475 1.153684 + 43 V 0.913845 1.702508 + 44 V 0.943943 1.234332 + 45 V 0.960363 1.326893 + 46 V 0.961954 1.215605 + 47 V 1.083019 1.550116 + 48 V 1.117272 1.577737 + 49 V 1.207446 2.303837 + 50 V 1.253578 2.252164 + 51 V 1.266035 2.421322 + 52 V 1.434562 2.736012 + 53 V 1.464068 3.017851 + 54 V 1.468068 2.957476 + 55 V 1.796892 2.773672 + 56 V 1.815508 2.972571 + 57 V 1.831967 2.596356 + 58 V 1.973157 2.415549 + 59 V 2.053895 2.505227 + 60 V 2.080772 2.650124 + 61 V 2.148928 2.561601 + 62 V 2.187172 2.971959 + 63 V 2.199180 3.009941 + 64 V 2.243573 2.977270 + 65 V 2.314344 3.261151 + 66 V 2.339759 3.067909 + 67 V 2.407545 3.779382 + 68 V 2.440878 3.641538 + 69 V 2.452079 3.221202 + 70 V 2.502141 3.554105 + 71 V 2.530204 3.829431 + 72 V 2.621556 3.467792 + 73 V 2.686570 3.512939 + 74 V 2.802450 3.629371 + 75 V 2.822174 3.938936 + 76 V 3.085825 4.000030 + 77 V 3.096896 3.990411 + 78 V 3.259950 4.656557 + 79 V 3.395195 4.736577 + 80 V 3.429918 4.862419 + 81 V 3.640865 4.602065 + 82 V 3.740640 5.157167 + Total kinetic energy from orbitals= 1.109764934761D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:13:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H4N2\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\N\N,1,1.43687706\H,1,1.01893091,2,111.61361711\H,1,1.014950 + 37,2,106.79854321,3,106.64730213,1\H,2,1.01893091,1,111.61361711,3,27. + 6651151,0\H,2,1.01495037,1,106.79854321,5,106.64730213,1\\Version=ES64 + L-G09RevD.01\State=1-A\HF=-111.2005856\MP2=-111.5788119\MP3=-111.59729 + 57\PUHF=-111.2005856\PMP2-0=-111.5788119\MP4SDQ=-111.601319\CCSD=-111. + 6015391\CCSD(T)=-111.6134526\RMSD=1.941e-09\PG=C02 [X(H4N2)]\\@ + + + "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" + SAID THE RED QUEEN, IMMENSELY PROUD. + + -- LEWIS CARROLL + Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. + File lengths (MBytes): RWF= 220 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:13:02 2019. diff --git a/G09/Small_core/Molecules/avdz/N2H4.xyz b/G09/Small_core/Molecules/avdz/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/G09/Small_core/Molecules/avdz/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Small_core/Molecules/avdz/NH.inp b/G09/Small_core/Molecules/avdz/NH.inp new file mode 100644 index 0000000..df7891c --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Small_core/Molecules/avdz/NH.out b/G09/Small_core/Molecules/avdz/NH.out new file mode 100644 index 0000000..4f42b72 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NH.out @@ -0,0 +1,1418 @@ + Entering Gaussian System, Link 0=g09 + Input=NH.inp + Output=NH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7452.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7453. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:13:02 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + N + H 1 RNH + Variables: + RNH 1.04473 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 1 + AtmWgt= 14.0030740 1.0078250 + NucSpn= 2 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 2.7928460 + AtZNuc= 7.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:13:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.044733 + --------------------------------------------------------------------- + Stoichiometry HN(3) + Framework group C*V[C*(HN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.130592 + 2 1 0 0.000000 0.000000 -0.914141 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 + Leave Link 202 at Fri Apr 5 16:13:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.246782359255 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.246782359255 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.246782359255 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.246782359255 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.246782359255 + 0.2300000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.727476514787 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.727476514787 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.727476514787 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.727476514787 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.727476514787 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 3.5456343097 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:13:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 6.42D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Fri Apr 5 16:13:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:13:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.8430490616604 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Fri Apr 5 16:13:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=996614. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.9558444106382 + DIIS: error= 3.07D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.9558444106382 IErMin= 1 ErrMin= 3.07D-02 + ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 1.93D-02 + IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.191 Goal= None Shift= 0.000 + GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.41D-03 MaxDP=4.40D-02 OVMax= 7.49D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.9587267017572 Delta-E= -0.002882291119 Rises=F Damp=T + DIIS: error= 1.61D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.9587267017572 IErMin= 2 ErrMin= 1.61D-02 + ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.93D-02 + IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01 + Coeff-Com: -0.600D+00 0.160D+01 + Coeff-En: 0.180D-01 0.982D+00 + Coeff: -0.501D+00 0.150D+01 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=3.79D-03 MaxDP=5.83D-02 DE=-2.88D-03 OVMax= 1.09D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -54.9564511402586 Delta-E= 0.002275561499 Rises=F Damp=F + DIIS: error= 1.76D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -54.9587267017572 IErMin= 2 ErrMin= 1.61D-02 + ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-03 BMatP= 5.33D-03 + IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 + Coeff-Com: -0.557D+00 0.105D+01 0.508D+00 + Coeff-En: 0.000D+00 0.618D+00 0.382D+00 + Coeff: -0.459D+00 0.974D+00 0.486D+00 + Gap= 0.162 Goal= None Shift= 0.000 + RMSDP=2.65D-03 MaxDP=4.36D-02 DE= 2.28D-03 OVMax= 6.06D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -54.9636237430559 Delta-E= -0.007172602797 Rises=F Damp=F + DIIS: error= 4.79D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.9636237430559 IErMin= 4 ErrMin= 4.79D-03 + ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 4.55D-03 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 + Coeff-Com: -0.314D+00 0.573D+00 0.122D+00 0.619D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.299D+00 0.546D+00 0.116D+00 0.637D+00 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=5.65D-04 MaxDP=7.92D-03 DE=-7.17D-03 OVMax= 1.20D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -54.9641835627830 Delta-E= -0.000559819727 Rises=F Damp=F + DIIS: error= 3.08D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.9641835627830 IErMin= 5 ErrMin= 3.08D-03 + ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 + Coeff-Com: 0.392D-01-0.735D-01-0.124D+00-0.833D+00 0.199D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.380D-01-0.712D-01-0.121D+00-0.807D+00 0.196D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=8.42D-04 MaxDP=1.22D-02 DE=-5.60D-04 OVMax= 1.95D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -54.9644623042837 Delta-E= -0.000278741501 Rises=F Damp=F + DIIS: error= 4.45D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.9644623042837 IErMin= 6 ErrMin= 4.45D-04 + ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 1.29D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 + Coeff-Com: 0.369D-01-0.696D-01 0.164D-01 0.141D+00-0.312D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.367D-01-0.693D-01 0.164D-01 0.140D+00-0.310D+00 0.119D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=7.70D-05 MaxDP=1.11D-03 DE=-2.79D-04 OVMax= 9.54D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -54.9644679150612 Delta-E= -0.000005610778 Rises=F Damp=F + DIIS: error= 3.24D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.9644679150612 IErMin= 7 ErrMin= 3.24D-04 + ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 5.47D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 + Coeff-Com: 0.110D-01-0.211D-01 0.492D-02 0.544D-01-0.512D-01 0.120D+00 + Coeff-Com: 0.882D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.110D-01-0.211D-01 0.491D-02 0.543D-01-0.510D-01 0.120D+00 + Coeff: 0.882D+00 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=6.31D-05 MaxDP=1.03D-03 DE=-5.61D-06 OVMax= 1.40D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -54.9644713128740 Delta-E= -0.000003397813 Rises=F Damp=F + DIIS: error= 1.00D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.9644713128740 IErMin= 8 ErrMin= 1.00D-04 + ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.85D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 + Coeff-Com: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00 + Coeff-Com: -0.182D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00 + Coeff: -0.182D+00 0.129D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=2.64D-05 MaxDP=3.83D-04 DE=-3.40D-06 OVMax= 6.04D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -54.9644716103125 Delta-E= -0.000000297439 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.9644716103125 IErMin= 9 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01 + Coeff-Com: -0.284D-01-0.235D-01 0.104D+01 + Coeff: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01 + Coeff: -0.284D-01-0.235D-01 0.104D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=2.14D-06 MaxDP=2.78D-05 DE=-2.97D-07 OVMax= 4.90D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -54.9644716131439 Delta-E= -0.000000002831 Rises=F Damp=F + DIIS: error= 6.66D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -54.9644716131439 IErMin=10 ErrMin= 6.66D-07 + ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 1.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02 + Coeff-Com: 0.354D-02 0.253D-02-0.183D+00 0.118D+01 + Coeff: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02 + Coeff: 0.354D-02 0.253D-02-0.183D+00 0.118D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=2.07D-07 MaxDP=3.01D-06 DE=-2.83D-09 OVMax= 4.22D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -54.9644716131617 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 3.60D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -54.9644716131617 IErMin=11 ErrMin= 3.60D-08 + ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-14 BMatP= 8.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04 + Coeff-Com: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01 + Coeff: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04 + Coeff: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=1.64D-08 MaxDP=1.36D-07 DE=-1.78D-11 OVMax= 2.44D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -54.9644716131618 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.80D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -54.9644716131618 IErMin=12 ErrMin= 2.80D-08 + ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 5.71D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03 + Coeff-Com: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01 + Coeff: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03 + Coeff: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=4.33D-09 MaxDP=4.10D-08 DE=-1.56D-13 OVMax= 8.95D-08 + + SCF Done: E(ROHF) = -54.9644716132 A.U. after 12 cycles + NFock= 12 Conv=0.43D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.487454106446D+01 PE=-1.363932754528D+02 EE= 2.300862846554D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 16:13:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 32 + NBasis= 32 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 32 NOA= 5 NOB= 3 NVA= 27 NVB= 29 + Singles contribution to E2= -0.4448310785D-02 + Leave Link 801 at Fri Apr 5 16:13:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33369321 + LASXX= 19035 LTotXX= 19035 LenRXX= 19035 + LTotAB= 22116 MaxLAS= 95200 LenRXY= 95200 + NonZer= 102400 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 835131 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33369321 + LASXX= 12504 LTotXX= 12504 LenRXX= 57120 + LTotAB= 10272 MaxLAS= 57120 LenRXY= 10272 + NonZer= 61440 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 788288 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7552964512D-02 E2= -0.2446921658D-01 + alpha-beta T2 = 0.2693315816D-01 E2= -0.8794948971D-01 + beta-beta T2 = 0.9723723647D-03 E2= -0.3204451217D-02 + ANorm= 0.1018798416D+01 + E2 = -0.1200714683D+00 EUMP2 = -0.55084543081449D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.54964471613D+02 E(PMP2)= -0.55084543081D+02 + Leave Link 804 at Fri Apr 5 16:13:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.19584686D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5069686D-02 conv= 1.00D-05. + RLE energy= -0.1180215497 + E3= -0.17510669D-01 EROMP3= -0.55102053750D+02 + E4(SDQ)= -0.23333074D-02 ROMP4(SDQ)= -0.55104387058D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11798295 E(Corr)= -55.082454560 + NORM(A)= 0.10180158D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.2099233D-01 conv= 1.00D-05. + RLE energy= -0.1207928231 + DE(Corr)= -0.13516217 E(CORR)= -55.099633781 Delta=-1.72D-02 + NORM(A)= 0.10189495D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0714815D-01 conv= 1.00D-05. + RLE energy= -0.1265616035 + DE(Corr)= -0.13574808 E(CORR)= -55.100219691 Delta=-5.86D-04 + NORM(A)= 0.10212411D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 7.6299924D-02 conv= 1.00D-05. + RLE energy= -0.1619903915 + DE(Corr)= -0.13713178 E(CORR)= -55.101603397 Delta=-1.38D-03 + NORM(A)= 0.10417580D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.1742806D-01 conv= 1.00D-05. + RLE energy= -0.1417209617 + DE(Corr)= -0.14537148 E(CORR)= -55.109843091 Delta=-8.24D-03 + NORM(A)= 0.10287512D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.7744464D-03 conv= 1.00D-05. + RLE energy= -0.1405216596 + DE(Corr)= -0.14075762 E(CORR)= -55.105229236 Delta= 4.61D-03 + NORM(A)= 0.10281515D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.7107777D-04 conv= 1.00D-05. + RLE energy= -0.1405025685 + DE(Corr)= -0.14050445 E(CORR)= -55.104976063 Delta= 2.53D-04 + NORM(A)= 0.10281420D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.5808613D-04 conv= 1.00D-05. + RLE energy= -0.1404944635 + DE(Corr)= -0.14049999 E(CORR)= -55.104971602 Delta= 4.46D-06 + NORM(A)= 0.10281340D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0509010D-04 conv= 1.00D-05. + RLE energy= -0.1404973753 + DE(Corr)= -0.14049658 E(CORR)= -55.104968194 Delta= 3.41D-06 + NORM(A)= 0.10281356D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.0309581D-05 conv= 1.00D-05. + RLE energy= -0.1404975368 + DE(Corr)= -0.14049745 E(CORR)= -55.104969066 Delta=-8.71D-07 + NORM(A)= 0.10281358D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.8212856D-05 conv= 1.00D-05. + RLE energy= -0.1404977490 + DE(Corr)= -0.14049760 E(CORR)= -55.104969214 Delta=-1.49D-07 + NORM(A)= 0.10281363D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.4151789D-06 conv= 1.00D-05. + RLE energy= -0.1404977660 + DE(Corr)= -0.14049775 E(CORR)= -55.104969365 Delta=-1.51D-07 + NORM(A)= 0.10281363D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.6966294D-06 conv= 1.00D-05. + RLE energy= -0.1404977873 + DE(Corr)= -0.14049778 E(CORR)= -55.104969392 Delta=-2.71D-08 + NORM(A)= 0.10281363D+01 + CI/CC converged in 13 iterations to DelEn=-2.71D-08 Conv= 1.00D-07 ErrA1= 2.70D-06 Conv= 1.00D-05 + Largest amplitude= 3.43D-02 + Time for triples= 5.95 seconds. + T4(CCSD)= -0.26554949D-02 + T5(CCSD)= 0.58651957D-04 + CCSD(T)= -0.55107566235D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:13:35 2019, MaxMem= 33554432 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745 + Alpha virt. eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877 + Alpha virt. eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421 + Alpha virt. eigenvalues -- 0.65421 0.69651 0.81710 0.81710 1.09245 + Alpha virt. eigenvalues -- 1.11481 1.11481 1.30274 1.85812 1.85812 + Alpha virt. eigenvalues -- 2.09922 2.31886 2.40117 2.40117 2.64849 + Alpha virt. eigenvalues -- 2.64849 3.25040 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745 + 1 1 N 1S 0.99763 -0.20032 -0.08483 0.00000 0.00000 + 2 2S 0.01590 0.44354 0.19713 0.00000 0.00000 + 3 3S -0.00987 0.42709 0.35033 0.00000 0.00000 + 4 4S -0.00286 0.00933 0.09229 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.65806 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.65806 + 7 5PZ -0.00207 -0.11433 0.48337 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.45480 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.45480 + 10 6PZ 0.00297 -0.01887 0.27192 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.04548 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.04548 + 13 7PZ 0.00109 -0.00265 0.02081 0.00000 0.00000 + 14 8D 0 0.00058 0.01176 -0.02590 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.01667 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01667 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00057 -0.01490 -0.00239 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.02344 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02344 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00028 0.27520 -0.34487 0.00000 0.00000 + 25 2S 0.00754 0.01425 -0.15400 0.00000 0.00000 + 26 3S 0.00066 0.00319 -0.01740 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.01814 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.01814 + 29 4PZ -0.00084 0.04014 -0.02469 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00019 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00019 + 32 5PZ 0.00311 -0.00940 -0.00151 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877 + 1 1 N 1S 0.02588 0.02042 0.00000 0.00000 0.06297 + 2 2S -0.05326 0.02456 0.00000 0.00000 -0.18660 + 3 3S -0.26598 -0.54123 0.00000 0.00000 0.09609 + 4 4S -1.56788 -1.68505 0.00000 0.00000 4.27437 + 5 5PX 0.00000 0.00000 0.00000 -0.15334 0.00000 + 6 5PY 0.00000 0.00000 -0.15334 0.00000 0.00000 + 7 5PZ 0.05501 -0.14837 0.00000 0.00000 0.11021 + 8 6PX 0.00000 0.00000 0.00000 -0.30537 0.00000 + 9 6PY 0.00000 0.00000 -0.30537 0.00000 0.00000 + 10 6PZ 0.19298 -0.01720 0.00000 0.00000 -0.46918 + 11 7PX 0.00000 0.00000 0.00000 1.25852 0.00000 + 12 7PY 0.00000 0.00000 1.25852 0.00000 0.00000 + 13 7PZ 0.43855 1.80853 0.00000 0.00000 -0.83946 + 14 8D 0 -0.00093 0.01972 0.00000 0.00000 0.00871 + 15 8D+1 0.00000 0.00000 0.00000 0.01849 0.00000 + 16 8D-1 0.00000 0.00000 0.01849 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.03241 -0.10918 0.00000 0.00000 0.08793 + 20 9D+1 0.00000 0.00000 0.00000 -0.08107 0.00000 + 21 9D-1 0.00000 0.00000 -0.08107 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.01286 0.06912 0.00000 0.00000 -0.00555 + 25 2S 0.68468 1.61583 0.00000 0.00000 -2.03905 + 26 3S 1.96070 0.93878 0.00000 0.00000 -2.13276 + 27 4PX 0.00000 0.00000 0.00000 0.00841 0.00000 + 28 4PY 0.00000 0.00000 0.00841 0.00000 0.00000 + 29 4PZ -0.00510 0.02643 0.00000 0.00000 -0.04323 + 30 5PX 0.00000 0.00000 0.00000 -0.24874 0.00000 + 31 5PY 0.00000 0.00000 -0.24874 0.00000 0.00000 + 32 5PZ 0.20759 0.29775 0.00000 0.00000 -0.97508 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421 + 1 1 N 1S -0.00503 0.00000 0.00000 0.10814 0.00000 + 2 2S 0.03085 0.00000 0.00000 0.03355 0.00000 + 3 3S -0.13605 0.00000 0.00000 -3.90934 0.00000 + 4 4S 2.53414 0.00000 0.00000 -4.94479 0.00000 + 5 5PX 0.00000 -0.09507 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.09507 0.00000 0.00000 + 7 5PZ -0.24081 0.00000 0.00000 0.22097 0.00000 + 8 6PX 0.00000 -0.59365 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.59365 0.00000 0.00000 + 10 6PZ -0.63834 0.00000 0.00000 1.64443 0.00000 + 11 7PX 0.00000 -0.61010 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.61010 0.00000 0.00000 + 13 7PZ -1.16813 0.00000 0.00000 1.41679 0.00000 + 14 8D 0 -0.00936 0.00000 0.00000 -0.02624 0.00000 + 15 8D+1 0.00000 -0.04033 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.04033 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.03320 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.09475 0.00000 0.00000 -0.15448 0.00000 + 20 9D+1 0.00000 0.16558 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.16558 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 1.01675 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.18507 0.00000 0.00000 0.10921 0.00000 + 25 2S -2.48947 0.00000 0.00000 7.14547 0.00000 + 26 3S -0.55960 0.00000 0.00000 1.49592 0.00000 + 27 4PX 0.00000 -0.00655 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 -0.00655 0.00000 0.00000 + 29 4PZ -0.03229 0.00000 0.00000 0.03279 0.00000 + 30 5PX 0.00000 1.64625 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 1.64625 0.00000 0.00000 + 32 5PZ 0.52888 0.00000 0.00000 3.23633 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.65421 0.69651 0.81710 0.81710 1.09245 + 1 1 N 1S 0.00000 -0.01900 0.00000 0.00000 0.02722 + 2 2S 0.00000 0.13241 0.00000 0.00000 0.00081 + 3 3S 0.00000 -0.03565 0.00000 0.00000 -1.73034 + 4 4S 0.00000 -1.79037 0.00000 0.00000 -2.15667 + 5 5PX 0.00000 0.00000 0.00000 -0.18698 0.00000 + 6 5PY 0.00000 0.00000 -0.18698 0.00000 0.00000 + 7 5PZ 0.00000 -0.12411 0.00000 0.00000 -0.75458 + 8 6PX 0.00000 0.00000 0.00000 -0.20166 0.00000 + 9 6PY 0.00000 0.00000 -0.20166 0.00000 0.00000 + 10 6PZ 0.00000 0.15458 0.00000 0.00000 1.63231 + 11 7PX 0.00000 0.00000 0.00000 -0.60284 0.00000 + 12 7PY 0.00000 0.00000 -0.60284 0.00000 0.00000 + 13 7PZ 0.00000 1.14549 0.00000 0.00000 0.39393 + 14 8D 0 0.00000 -0.03454 0.00000 0.00000 -0.17068 + 15 8D+1 0.00000 0.00000 0.00000 -0.02778 0.00000 + 16 8D-1 0.00000 0.00000 -0.02778 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 -0.03320 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -1.00154 0.00000 0.00000 0.47594 + 20 9D+1 0.00000 0.00000 0.00000 1.37238 0.00000 + 21 9D-1 0.00000 0.00000 1.37238 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 1.01675 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.47516 0.00000 0.00000 -0.61077 + 25 2S 0.00000 2.38963 0.00000 0.00000 3.77459 + 26 3S 0.00000 0.33891 0.00000 0.00000 0.43041 + 27 4PX 0.00000 0.00000 0.00000 -0.00671 0.00000 + 28 4PY 0.00000 0.00000 -0.00671 0.00000 0.00000 + 29 4PZ 0.00000 0.11658 0.00000 0.00000 0.43294 + 30 5PX 0.00000 0.00000 0.00000 1.26123 0.00000 + 31 5PY 0.00000 0.00000 1.26123 0.00000 0.00000 + 32 5PZ 0.00000 -0.48957 0.00000 0.00000 1.21090 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.11481 1.11481 1.30274 1.85812 1.85812 + 1 1 N 1S 0.00000 0.00000 0.04283 0.00000 0.00000 + 2 2S 0.00000 0.00000 -1.00333 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.43311 0.00000 0.00000 + 4 4S 0.00000 0.00000 -1.15558 0.00000 0.00000 + 5 5PX -0.99387 0.00000 0.00000 -0.04753 0.00000 + 6 5PY 0.00000 -0.99387 0.00000 0.00000 -0.04753 + 7 5PZ 0.00000 0.00000 -0.44815 0.00000 0.00000 + 8 6PX 1.64560 0.00000 0.00000 -0.39085 0.00000 + 9 6PY 0.00000 1.64560 0.00000 0.00000 -0.39085 + 10 6PZ 0.00000 0.00000 1.26482 0.00000 0.00000 + 11 7PX -0.18838 0.00000 0.00000 0.07276 0.00000 + 12 7PY 0.00000 -0.18838 0.00000 0.00000 0.07276 + 13 7PZ 0.00000 0.00000 0.04667 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.12435 0.00000 0.00000 + 15 8D+1 -0.00797 0.00000 0.00000 -0.24845 0.00000 + 16 8D-1 0.00000 -0.00797 0.00000 0.00000 -0.24845 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -1.00224 0.00000 0.00000 + 20 9D+1 -0.50587 0.00000 0.00000 0.68514 0.00000 + 21 9D-1 0.00000 -0.50587 0.00000 0.00000 0.68514 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 1.21813 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.12472 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.40500 0.00000 0.00000 + 27 4PX -0.04400 0.00000 0.00000 1.17420 0.00000 + 28 4PY 0.00000 -0.04400 0.00000 0.00000 1.17420 + 29 4PZ 0.00000 0.00000 -0.15194 0.00000 0.00000 + 30 5PX -0.78354 0.00000 0.00000 -0.04127 0.00000 + 31 5PY 0.00000 -0.78354 0.00000 0.00000 -0.04127 + 32 5PZ 0.00000 0.00000 -0.44877 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 2.09922 2.31886 2.40117 2.40117 2.64849 + 1 1 N 1S 0.09777 -0.00705 0.00000 0.00000 0.00000 + 2 2S 1.85070 -1.08301 0.00000 0.00000 0.00000 + 3 3S -6.11762 1.81401 0.00000 0.00000 0.00000 + 4 4S -3.24763 0.51963 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.07382 + 7 5PZ -0.21889 0.70579 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.16128 + 10 6PZ 3.06796 -0.67901 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.24217 + 13 7PZ 1.12676 0.01314 0.00000 0.00000 0.00000 + 14 8D 0 0.40370 0.34379 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 1.21344 + 17 8D+2 0.00000 0.00000 1.16749 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 1.16749 0.00000 + 19 9D 0 -1.22761 -0.17445 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.67882 + 22 9D+2 0.00000 0.00000 -0.57477 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -0.57477 0.00000 + 24 2 H 1S 1.51385 -0.01922 0.00000 0.00000 0.00000 + 25 2S 6.43677 -1.22734 0.00000 0.00000 0.00000 + 26 3S 0.75801 -0.20657 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.50046 + 29 4PZ 0.37422 1.02810 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 -0.61448 + 32 5PZ 2.09635 -1.07962 0.00000 0.00000 0.00000 + 31 32 + V V + Eigenvalues -- 2.64849 3.25040 + 1 1 N 1S 0.00000 -0.09473 + 2 2S 0.00000 -0.43716 + 3 3S 0.00000 3.78177 + 4 4S 0.00000 1.35833 + 5 5PX -0.07382 0.00000 + 6 5PY 0.00000 0.00000 + 7 5PZ 0.00000 -0.54920 + 8 6PX 0.16128 0.00000 + 9 6PY 0.00000 0.00000 + 10 6PZ 0.00000 -2.13933 + 11 7PX 0.24217 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 -0.32044 + 14 8D 0 0.00000 1.37172 + 15 8D+1 1.21344 0.00000 + 16 8D-1 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 + 19 9D 0 0.00000 0.15393 + 20 9D+1 -0.67882 0.00000 + 21 9D-1 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 + 24 2 H 1S 0.00000 -2.05503 + 25 2S 0.00000 -3.16198 + 26 3S 0.00000 -0.25697 + 27 4PX 0.50046 0.00000 + 28 4PY 0.00000 0.00000 + 29 4PZ 0.00000 -1.41428 + 30 5PX -0.61448 0.00000 + 31 5PY 0.00000 0.00000 + 32 5PZ 0.00000 -1.11483 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04259 + 2 2S -0.08971 0.23584 + 3 3S -0.12512 0.25833 0.30524 + 4 4S -0.01256 0.02228 0.03634 0.00861 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.43305 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02017 0.04455 0.12054 0.04355 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29928 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01632 0.04528 0.08717 0.02491 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02993 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00015 0.00294 0.00615 0.00189 0.00000 + 14 8D 0 0.00042 0.00012 -0.00405 -0.00228 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01097 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00262 -0.00709 -0.00720 -0.00036 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01542 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02559 0.05408 -0.00329 -0.02926 0.00000 + 25 2S 0.01773 -0.02392 -0.04794 -0.01410 0.00000 + 26 3S 0.00149 -0.00200 -0.00474 -0.00158 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01193 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00679 0.01292 0.00850 -0.00190 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00013 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00511 -0.00442 -0.00458 -0.00024 0.00000 + 6 7 8 9 10 + 6 5PY 0.43305 + 7 5PZ 0.00000 0.24673 + 8 6PX 0.00000 0.00000 0.20684 + 9 6PY 0.29928 0.00000 0.00000 0.20684 + 10 6PZ 0.00000 0.13359 0.00000 0.00000 0.07431 + 11 7PX 0.00000 0.00000 0.02068 0.00000 0.00000 + 12 7PY 0.02993 0.00000 0.00000 0.02068 0.00000 + 13 7PZ 0.00000 0.01036 0.00000 0.00000 0.00571 + 14 8D 0 0.00000 -0.01386 0.00000 0.00000 -0.00726 + 15 8D+1 0.00000 0.00000 -0.00758 0.00000 0.00000 + 16 8D-1 -0.01097 0.00000 0.00000 -0.00758 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00055 0.00000 0.00000 -0.00037 + 20 9D+1 0.00000 0.00000 -0.01066 0.00000 0.00000 + 21 9D-1 -0.01542 0.00000 0.00000 -0.01066 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.19817 0.00000 0.00000 -0.09897 + 25 2S 0.00000 -0.07608 0.00000 0.00000 -0.04212 + 26 3S 0.00000 -0.00878 0.00000 0.00000 -0.00479 + 27 4PX 0.00000 0.00000 0.00825 0.00000 0.00000 + 28 4PY 0.01193 0.00000 0.00000 0.00825 0.00000 + 29 4PZ 0.00000 -0.01652 0.00000 0.00000 -0.00747 + 30 5PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 31 5PY 0.00013 0.00000 0.00000 0.00009 0.00000 + 32 5PZ 0.00000 0.00034 0.00000 0.00000 -0.00023 + 11 12 13 14 15 + 11 7PX 0.00207 + 12 7PY 0.00000 0.00207 + 13 7PZ 0.00000 0.00000 0.00044 + 14 8D 0 0.00000 0.00000 -0.00057 0.00081 + 15 8D+1 -0.00076 0.00000 0.00000 0.00000 0.00028 + 16 8D-1 0.00000 -0.00076 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00001 -0.00011 0.00000 + 20 9D+1 -0.00107 0.00000 0.00000 0.00000 0.00039 + 21 9D-1 0.00000 -0.00107 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.00791 0.01217 0.00000 + 25 2S 0.00000 0.00000 -0.00323 0.00416 0.00000 + 26 3S 0.00000 0.00000 -0.00037 0.00049 0.00000 + 27 4PX 0.00082 0.00000 0.00000 0.00000 -0.00030 + 28 4PY 0.00000 0.00082 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00062 0.00111 0.00000 + 30 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00028 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00023 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055 + 21 9D-1 0.00039 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.00327 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00015 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00043 + 28 4PY -0.00030 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00014 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00055 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.19467 + 25 2S 0.00000 0.00000 0.00000 0.05703 0.02397 + 26 3S 0.00000 0.00000 0.00000 0.00688 0.00273 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00043 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.01956 0.00437 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00206 0.00012 + 26 27 28 29 30 + 26 3S 0.00031 + 27 4PX 0.00000 0.00033 + 28 4PY 0.00000 0.00000 0.00033 + 29 4PZ 0.00056 0.00000 0.00000 0.00222 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00010 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04259 + 2 2S -0.08971 0.23584 + 3 3S -0.12512 0.25833 0.30524 + 4 4S -0.01256 0.02228 0.03634 0.00861 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02017 0.04455 0.12054 0.04355 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01632 0.04528 0.08717 0.02491 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00015 0.00294 0.00615 0.00189 0.00000 + 14 8D 0 0.00042 0.00012 -0.00405 -0.00228 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00262 -0.00709 -0.00720 -0.00036 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02559 0.05408 -0.00329 -0.02926 0.00000 + 25 2S 0.01773 -0.02392 -0.04794 -0.01410 0.00000 + 26 3S 0.00149 -0.00200 -0.00474 -0.00158 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00679 0.01292 0.00850 -0.00190 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00511 -0.00442 -0.00458 -0.00024 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.24673 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.13359 0.00000 0.00000 0.07431 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.01036 0.00000 0.00000 0.00571 + 14 8D 0 0.00000 -0.01386 0.00000 0.00000 -0.00726 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00055 0.00000 0.00000 -0.00037 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.19817 0.00000 0.00000 -0.09897 + 25 2S 0.00000 -0.07608 0.00000 0.00000 -0.04212 + 26 3S 0.00000 -0.00878 0.00000 0.00000 -0.00479 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.01652 0.00000 0.00000 -0.00747 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00034 0.00000 0.00000 -0.00023 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00044 + 14 8D 0 0.00000 0.00000 -0.00057 0.00081 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00001 -0.00011 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.00791 0.01217 0.00000 + 25 2S 0.00000 0.00000 -0.00323 0.00416 0.00000 + 26 3S 0.00000 0.00000 -0.00037 0.00049 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00062 0.00111 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00023 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.00327 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00015 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00014 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.19467 + 25 2S 0.00000 0.00000 0.00000 0.05703 0.02397 + 26 3S 0.00000 0.00000 0.00000 0.00688 0.00273 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.01956 0.00437 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00206 0.00012 + 26 27 28 29 30 + 26 3S 0.00031 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ 0.00056 0.00000 0.00000 0.00222 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00010 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08518 + 2 2S -0.03883 0.47168 + 3 3S -0.04548 0.41087 0.61047 + 4 4S -0.00179 0.01787 0.05401 0.01723 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.43305 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15627 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00428 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00241 0.03239 -0.00309 -0.02261 0.00000 + 25 2S 0.00262 -0.01913 -0.06575 -0.02205 0.00000 + 26 3S 0.00011 -0.00089 -0.00441 -0.00265 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00227 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00126 0.01077 0.00542 -0.00031 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00113 -0.00447 -0.00571 -0.00016 0.00000 + 6 7 8 9 10 + 6 5PY 0.43305 + 7 5PZ 0.00000 0.49345 + 8 6PX 0.00000 0.00000 0.20684 + 9 6PY 0.15627 0.00000 0.00000 0.20684 + 10 6PZ 0.00000 0.13951 0.00000 0.00000 0.14861 + 11 7PX 0.00000 0.00000 0.01208 0.00000 0.00000 + 12 7PY 0.00428 0.00000 0.00000 0.01208 0.00000 + 13 7PZ 0.00000 0.00296 0.00000 0.00000 0.00667 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.12440 0.00000 0.00000 0.12000 + 25 2S 0.00000 0.02196 0.00000 0.00000 0.03856 + 26 3S 0.00000 0.00037 0.00000 0.00000 0.00100 + 27 4PX 0.00000 0.00000 0.00280 0.00000 0.00000 + 28 4PY 0.00227 0.00000 0.00000 0.00280 0.00000 + 29 4PZ 0.00000 0.01336 0.00000 0.00000 0.00157 + 30 5PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 31 5PY 0.00003 0.00000 0.00000 0.00006 0.00000 + 32 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00010 + 11 12 13 14 15 + 11 7PX 0.00207 + 12 7PY 0.00000 0.00207 + 13 7PZ 0.00000 0.00000 0.00088 + 14 8D 0 0.00000 0.00000 0.00000 0.00162 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00028 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00012 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00494 0.00751 0.00000 + 25 2S 0.00000 0.00000 0.00319 0.00038 0.00000 + 26 3S 0.00000 0.00000 0.00021 0.00000 0.00000 + 27 4PX 0.00013 0.00000 0.00000 0.00000 0.00011 + 28 4PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00012 0.00048 0.00000 + 30 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00028 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00046 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055 + 21 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.00302 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00005 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 28 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00019 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00055 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.38934 + 25 2S 0.00000 0.00000 0.00000 0.07812 0.04795 + 26 3S 0.00000 0.00000 0.00000 0.00418 0.00386 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00021 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00063 + 27 4PX 0.00000 0.00033 + 28 4PY 0.00000 0.00000 0.00033 + 29 4PZ 0.00000 0.00000 0.00000 0.00444 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00020 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99928 0.99964 0.99964 0.00000 + 2 2S 0.88027 0.44014 0.44014 0.00000 + 3 3S 0.95634 0.47817 0.47817 0.00000 + 4 4S 0.03954 0.01977 0.01977 0.00000 + 5 5PX 0.59590 0.59590 0.00000 0.59590 + 6 5PY 0.59590 0.59590 0.00000 0.59590 + 7 5PZ 0.79602 0.39801 0.39801 0.00000 + 8 6PX 0.37805 0.37805 0.00000 0.37805 + 9 6PY 0.37805 0.37805 0.00000 0.37805 + 10 6PZ 0.45583 0.22791 0.22791 0.00000 + 11 7PX 0.01856 0.01856 0.00000 0.01856 + 12 7PY 0.01856 0.01856 0.00000 0.01856 + 13 7PZ 0.01874 0.00937 0.00937 0.00000 + 14 8D 0 0.00988 0.00494 0.00494 0.00000 + 15 8D+1 0.00059 0.00059 0.00000 0.00059 + 16 8D-1 0.00059 0.00059 0.00000 0.00059 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00254 -0.00127 -0.00127 0.00000 + 20 9D+1 0.00096 0.00096 0.00000 0.00096 + 21 9D-1 0.00096 0.00096 0.00000 0.00096 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.72975 0.36488 0.36488 0.00000 + 25 2S 0.08977 0.04488 0.04488 0.00000 + 26 3S 0.00241 0.00121 0.00121 0.00000 + 27 4PX 0.00585 0.00585 0.00000 0.00585 + 28 4PY 0.00585 0.00585 0.00000 0.00585 + 29 4PZ 0.03423 0.01711 0.01711 0.00000 + 30 5PX 0.00010 0.00010 0.00000 0.00010 + 31 5PY 0.00010 0.00010 0.00000 0.00010 + 32 5PZ -0.00951 -0.00476 -0.00476 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.897847 0.243622 + 2 H 0.243622 0.614909 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 1.976891 0.011222 + 2 H 0.011222 0.000664 + Mulliken charges and spin densities: + 1 2 + 1 N -0.141469 1.988113 + 2 H 0.141469 0.011887 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 2.000000 + Electronic spatial extent (au): = 17.1923 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6181 Tot= 1.6181 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.3264 YY= -6.3264 ZZ= -5.8843 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1474 YY= -0.1474 ZZ= 0.2947 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2990 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3641 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3641 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.7879 YYYY= -5.7879 ZZZZ= -9.2125 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.9293 XXZZ= -2.7225 YYZZ= -2.7225 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.545634309682D+00 E-N=-1.363932751399D+02 KE= 5.487454106446D+01 + Symmetry A1 KE= 5.129484481669D+01 + Symmetry A2 KE=-1.245604943137D-51 + Symmetry B1 KE= 1.789848123886D+00 + Symmetry B2 KE= 1.789848123886D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.648816 22.145592 + 2 O -1.159074 1.941467 + 3 O -0.587445 1.560364 + 4 O -0.537452 1.789848 + 5 O -0.537452 1.789848 + 6 V 0.035821 0.094583 + 7 V 0.155272 0.260253 + 8 V 0.155272 0.260319 + 9 V 0.159457 0.260319 + 10 V 0.198769 0.476451 + 11 V 0.287206 0.628325 + 12 V 0.373460 0.490322 + 13 V 0.373460 0.490322 + 14 V 0.584863 1.097564 + 15 V 0.654209 0.791523 + 16 V 0.654209 0.791523 + 17 V 0.696510 1.122963 + 18 V 0.817097 1.023749 + 19 V 0.817097 1.023749 + 20 V 1.092447 2.452121 + 21 V 1.114811 2.845196 + 22 V 1.114811 2.845196 + 23 V 1.302743 2.541166 + 24 V 1.858119 2.289021 + 25 V 1.858119 2.289021 + 26 V 2.099217 3.116902 + 27 V 2.318856 3.768831 + 28 V 2.401172 3.292411 + 29 V 2.401172 3.292411 + 30 V 2.648491 3.487242 + 31 V 2.648491 3.487242 + 32 V 3.250403 4.580028 + Total kinetic energy from orbitals= 5.845423731224D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.116723 1.116723 -2.233446 + 2 Atom -0.104771 -0.104771 0.209542 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.2334 -86.139 -30.737 -28.733 0.0000 0.0000 1.0000 + 1 N(14) Bbb 1.1167 43.070 15.368 14.366 0.0000 1.0000 0.0000 + Bcc 1.1167 43.070 15.368 14.366 1.0000 0.0000 0.0000 + + Baa -0.1048 -55.901 -19.947 -18.647 0.0000 1.0000 0.0000 + 2 H(1) Bbb -0.1048 -55.901 -19.947 -18.647 1.0000 0.0000 0.0000 + Bcc 0.2095 111.802 39.894 37.293 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:13:35 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H1N1(3)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,3\N\H,1,1.0447328\\Version=ES64L-G09RevD.01\State=3-SG\HF= + -54.9644716\MP2=-55.0845431\MP3=-55.1020538\PUHF=-54.9644716\PMP2-0=-5 + 5.0845431\MP4SDQ=-55.1043871\CCSD=-55.1049694\CCSD(T)=-55.1075662\RMSD + =4.325e-09\PG=C*V [C*(H1N1)]\\@ + + + At the touch of love, everyone becomves a poet. + -- Plato + Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:13:35 2019. diff --git a/G09/Small_core/Molecules/avdz/NH.xyz b/G09/Small_core/Molecules/avdz/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Small_core/Molecules/avdz/NH2.inp b/G09/Small_core/Molecules/avdz/NH2.inp new file mode 100644 index 0000000..e73f2a5 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NH2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Small_core/Molecules/avdz/NH2.out b/G09/Small_core/Molecules/avdz/NH2.out new file mode 100644 index 0000000..1bbcf00 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NH2.out @@ -0,0 +1,1813 @@ + Entering Gaussian System, Link 0=g09 + Input=NH2.inp + Output=NH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7455.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7456. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:13:35 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + H 1 RBH + H 1 RBH 2 HBH + Variables: + RBH 1.03128 + HBH 101.91771 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 14 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 + NucSpn= 2 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.031285 + 3 1 0 1.009056 0.000000 -0.212967 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 N 0.000000 + 2 H 1.031285 0.000000 + 3 H 1.031285 1.601985 0.000000 + Stoichiometry H2N(2) + Framework group C2V[C2(N),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.144352 + 2 1 0 0.000000 0.800992 -0.505232 + 3 1 0 0.000000 -0.800992 -0.505232 + --------------------------------------------------------------------- + Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 + Leave Link 202 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 39 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.272785701268 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.272785701268 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.272785701268 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.272785701268 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.272785701268 + 0.2300000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.513656383558 -0.954749954440 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.513656383558 -0.954749954440 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.513656383558 -0.954749954440 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.513656383558 -0.954749954440 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 7.5140656681 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 41 RedAO= T EigKep= 2.58D-03 NBF= 18 4 7 12 + NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 + Leave Link 302 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -55.5703716153633 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) + (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) + (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) + (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1235537. + IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397 + LenX= 33329397 LenY= 33327107 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -55.5421171150938 + DIIS: error= 2.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -55.5421171150938 IErMin= 1 ErrMin= 2.47D-02 + ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-02 BMatP= 4.31D-02 + IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.151 Goal= None Shift= 0.000 + GapD= 0.151 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.53D-03 MaxDP=7.43D-02 OVMax= 7.57D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -55.5561702521108 Delta-E= -0.014053137017 Rises=F Damp=T + DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -55.5561702521108 IErMin= 2 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-03 BMatP= 4.31D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: -0.396D+00 0.140D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.352D+00 0.135D+01 + Gap= 0.159 Goal= None Shift= 0.000 + RMSDP=2.55D-03 MaxDP=4.63D-02 DE=-1.41D-02 OVMax= 1.08D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -55.5690669620358 Delta-E= -0.012896709925 Rises=F Damp=F + DIIS: error= 8.75D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -55.5690669620358 IErMin= 3 ErrMin= 8.75D-03 + ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 7.65D-03 + IDIUse=3 WtCom= 9.12D-01 WtEn= 8.75D-02 + Coeff-Com: -0.173D+00 0.315D+00 0.858D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.158D+00 0.288D+00 0.871D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=1.52D-03 MaxDP=4.56D-02 DE=-1.29D-02 OVMax= 5.52D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -55.5701286431242 Delta-E= -0.001061681088 Rises=F Damp=F + DIIS: error= 1.86D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -55.5701286431242 IErMin= 4 ErrMin= 1.86D-03 + ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 7.45D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: -0.227D-01 0.202D-01 0.261D+00 0.742D+00 + Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.892D+00 + Coeff: -0.223D-01 0.198D-01 0.258D+00 0.745D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.85D-04 MaxDP=1.44D-02 DE=-1.06D-03 OVMax= 1.50D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -55.5702421906976 Delta-E= -0.000113547573 Rises=F Damp=F + DIIS: error= 2.85D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -55.5702421906976 IErMin= 5 ErrMin= 2.85D-04 + ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 6.60D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 + Coeff-Com: 0.617D-02-0.109D-01-0.405D-01-0.504D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.615D-02-0.108D-01-0.404D-01-0.503D-01 0.110D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.03D-05 MaxDP=1.39D-03 DE=-1.14D-04 OVMax= 1.33D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -55.5702458786746 Delta-E= -0.000003687977 Rises=F Damp=F + DIIS: error= 7.54D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -55.5702458786746 IErMin= 6 ErrMin= 7.54D-05 + ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01 + Coeff: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.61D-05 MaxDP=4.22D-04 DE=-3.69D-06 OVMax= 4.64D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -55.5702462908823 Delta-E= -0.000000412208 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -55.5702462908823 IErMin= 7 ErrMin= 1.31D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00 + Coeff: 0.125D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.34D-06 MaxDP=6.88D-05 DE=-4.12D-07 OVMax= 1.16D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -55.5702463072673 Delta-E= -0.000000016385 Rises=F Damp=F + DIIS: error= 3.58D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -55.5702463072673 IErMin= 8 ErrMin= 3.58D-06 + ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 5.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02 + Coeff-Com: -0.200D+00 0.120D+01 + Coeff: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02 + Coeff: -0.200D+00 0.120D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=6.20D-07 MaxDP=1.29D-05 DE=-1.64D-08 OVMax= 1.74D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -55.5702463077344 Delta-E= -0.000000000467 Rises=F Damp=F + DIIS: error= 6.92D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -55.5702463077344 IErMin= 9 ErrMin= 6.92D-07 + ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 1.65D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02 + Coeff-Com: 0.193D-02-0.189D+00 0.118D+01 + Coeff: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02 + Coeff: 0.193D-02-0.189D+00 0.118D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.16D-07 MaxDP=2.23D-06 DE=-4.67D-10 OVMax= 3.29D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -55.5702463077559 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -55.5702463077559 IErMin=10 ErrMin= 1.74D-07 + ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 9.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03 + Coeff-Com: 0.118D-01-0.449D-01-0.241D+00 0.127D+01 + Coeff: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03 + Coeff: 0.118D-01-0.449D-01-0.241D+00 0.127D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.36D-08 MaxDP=5.77D-07 DE=-2.15D-11 OVMax= 9.35D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -55.5702463077577 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.27D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -55.5702463077577 IErMin=11 ErrMin= 3.27D-08 + ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-14 BMatP= 6.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03 + Coeff-Com: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01 + Coeff: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03 + Coeff: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.66D-09 MaxDP=1.00D-07 DE=-1.83D-12 OVMax= 1.67D-07 + + SCF Done: E(ROHF) = -55.5702463078 A.U. after 11 cycles + NFock= 11 Conv=0.87D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.544167982315D+01 PE=-1.454772681383D+02 EE= 2.695127633925D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 16:13:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 41 + NBasis= 41 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 41 NOA= 5 NOB= 4 NVA= 36 NVB= 37 + Singles contribution to E2= -0.2847340040D-02 + Leave Link 801 at Fri Apr 5 16:13:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33354454 + LASXX= 40559 LTotXX= 40559 LenRXX= 85709 + LTotAB= 45150 MaxLAS= 141655 LenRXY= 0 + NonZer= 126268 LenScr= 720896 LnRSAI= 141655 + LnScr1= 720896 LExtra= 0 Total= 1669156 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33354454 + LASXX= 33954 LTotXX= 33954 LenRXX= 63008 + LTotAB= 29054 MaxLAS= 113324 LenRXY= 0 + NonZer= 96962 LenScr= 720896 LnRSAI= 113324 + LnScr1= 720896 LExtra= 0 Total= 1618124 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7846834979D-02 E2= -0.2459614266D-01 + alpha-beta T2 = 0.3767606565D-01 E2= -0.1223560068D+00 + beta-beta T2 = 0.3493322653D-02 E2= -0.1101791917D-01 + ANorm= 0.1024908431D+01 + E2 = -0.1608174087D+00 EUMP2 = -0.55731063716431D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.55570246308D+02 E(PMP2)= -0.55731063716D+02 + Leave Link 804 at Fri Apr 5 16:13:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.19049434D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1256538D-02 conv= 1.00D-05. + RLE energy= -0.1581419287 + E3= -0.16337116D-01 EROMP3= -0.55747400832D+02 + E4(SDQ)= -0.20623712D-02 ROMP4(SDQ)= -0.55749463204D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15809514 E(Corr)= -55.728341445 + NORM(A)= 0.10239356D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4795227D-01 conv= 1.00D-05. + RLE energy= -0.1607581127 + DE(Corr)= -0.17413437 E(CORR)= -55.744380677 Delta=-1.60D-02 + NORM(A)= 0.10247677D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.3112367D-01 conv= 1.00D-05. + RLE energy= -0.1682719124 + DE(Corr)= -0.17476545 E(CORR)= -55.745011760 Delta=-6.31D-04 + NORM(A)= 0.10276983D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.1817094D-02 conv= 1.00D-05. + RLE energy= -0.1906921106 + DE(Corr)= -0.17667160 E(CORR)= -55.746917910 Delta=-1.91D-03 + NORM(A)= 0.10399830D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.5231497D-02 conv= 1.00D-05. + RLE energy= -0.1786023901 + DE(Corr)= -0.18259784 E(CORR)= -55.752844151 Delta=-5.93D-03 + NORM(A)= 0.10328841D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.1426723D-03 conv= 1.00D-05. + RLE energy= -0.1798418087 + DE(Corr)= -0.17948746 E(CORR)= -55.749733767 Delta= 3.11D-03 + NORM(A)= 0.10336125D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.9040681D-04 conv= 1.00D-05. + RLE energy= -0.1798247759 + DE(Corr)= -0.17982827 E(CORR)= -55.750074573 Delta=-3.41D-04 + NORM(A)= 0.10336023D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.7215384D-04 conv= 1.00D-05. + RLE energy= -0.1798213518 + DE(Corr)= -0.17982368 E(CORR)= -55.750069988 Delta= 4.58D-06 + NORM(A)= 0.10335976D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.1254410D-04 conv= 1.00D-05. + RLE energy= -0.1798217552 + DE(Corr)= -0.17982143 E(CORR)= -55.750067742 Delta= 2.25D-06 + NORM(A)= 0.10335975D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.4597015D-05 conv= 1.00D-05. + RLE energy= -0.1798221185 + DE(Corr)= -0.17982179 E(CORR)= -55.750068097 Delta=-3.55D-07 + NORM(A)= 0.10335977D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.1252923D-05 conv= 1.00D-05. + RLE energy= -0.1798221289 + DE(Corr)= -0.17982199 E(CORR)= -55.750068294 Delta=-1.97D-07 + NORM(A)= 0.10335980D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.7765916D-06 conv= 1.00D-05. + RLE energy= -0.1798220887 + DE(Corr)= -0.17982208 E(CORR)= -55.750068387 Delta=-9.27D-08 + NORM(A)= 0.10335980D+01 + CI/CC converged in 12 iterations to DelEn=-9.27D-08 Conv= 1.00D-07 ErrA1= 9.78D-06 Conv= 1.00D-05 + Largest amplitude= 2.92D-02 + Time for triples= 15.87 seconds. + T4(CCSD)= -0.41690846D-02 + T5(CCSD)= 0.12603948D-03 + CCSD(T)= -0.55754111432D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:14:42 2019, MaxMem= 33554432 cpu: 19.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) + (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) + (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420 + Alpha virt. eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774 + Alpha virt. eigenvalues -- 0.20505 0.28249 0.30799 0.36561 0.36917 + Alpha virt. eigenvalues -- 0.39947 0.52763 0.59440 0.61481 0.68999 + Alpha virt. eigenvalues -- 0.72240 0.79072 0.85742 0.87055 1.10481 + Alpha virt. eigenvalues -- 1.19501 1.19896 1.28503 1.81270 1.82576 + Alpha virt. eigenvalues -- 1.93838 2.05688 2.14276 2.26007 2.34773 + Alpha virt. eigenvalues -- 2.40507 2.63859 2.70161 2.81957 3.14272 + Alpha virt. eigenvalues -- 3.46725 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420 + 1 1 N 1S 0.99749 -0.19555 0.00000 -0.08099 0.00000 + 2 2S 0.01681 0.42252 0.00000 0.18772 0.00000 + 3 3S -0.01057 0.34263 0.00000 0.35780 0.00000 + 4 4S -0.00409 0.00846 0.00000 0.10350 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.63428 + 6 5PY 0.00000 0.00000 0.46204 0.00000 0.00000 + 7 5PZ -0.00227 -0.10176 0.00000 0.51151 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.46246 + 9 6PY 0.00000 0.00000 0.19708 0.00000 0.00000 + 10 6PZ 0.00229 0.00273 0.00000 0.32799 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.05826 + 12 7PY 0.00000 0.00000 0.00097 0.00000 0.00000 + 13 7PZ 0.00075 -0.00236 0.00000 0.04405 0.00000 + 14 8D 0 0.00021 0.00430 0.00000 -0.01899 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01958 + 16 8D-1 0.00000 0.00000 -0.03544 0.00000 0.00000 + 17 8D+2 -0.00054 -0.00596 0.00000 0.00552 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00006 -0.00485 0.00000 -0.01793 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02804 + 21 9D-1 0.00000 0.00000 0.01673 0.00000 0.00000 + 22 9D+2 0.00046 0.01185 0.00000 -0.00416 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00008 0.22580 0.33288 -0.18646 0.00000 + 25 2S 0.00463 0.01487 0.14119 -0.08869 0.00000 + 26 3S 0.00050 0.00143 0.01018 -0.01023 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01889 + 28 4PY 0.00060 -0.03209 -0.01424 0.01961 0.00000 + 29 4PZ -0.00045 0.01931 0.02471 0.00393 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00304 + 31 5PY -0.00141 -0.00179 -0.01139 0.00593 0.00000 + 32 5PZ 0.00129 -0.00474 0.00537 0.00939 0.00000 + 33 3 H 1S 0.00008 0.22580 -0.33288 -0.18646 0.00000 + 34 2S 0.00463 0.01487 -0.14119 -0.08869 0.00000 + 35 3S 0.00050 0.00143 -0.01018 -0.01023 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01889 + 37 4PY -0.00060 0.03209 -0.01424 -0.01961 0.00000 + 38 4PZ -0.00045 0.01931 -0.02471 0.00393 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00304 + 40 5PY 0.00141 0.00179 -0.01139 -0.00593 0.00000 + 41 5PZ 0.00129 -0.00474 -0.00537 0.00939 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774 + 1 1 N 1S -0.02967 0.00000 -0.00672 0.00000 0.06003 + 2 2S 0.05014 0.00000 -0.04956 0.00000 -0.22085 + 3 3S 0.34705 0.00000 0.47945 0.00000 0.42144 + 4 4S 1.84237 0.00000 2.91499 0.00000 4.50937 + 5 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000 + 6 5PY 0.00000 -0.06823 0.00000 0.00000 0.00000 + 7 5PZ -0.05236 0.00000 0.16612 0.00000 0.06069 + 8 6PX 0.00000 0.00000 0.00000 -0.21485 0.00000 + 9 6PY 0.00000 -0.18489 0.00000 0.00000 0.00000 + 10 6PZ -0.17143 0.00000 -0.01835 0.00000 -0.36527 + 11 7PX 0.00000 0.00000 0.00000 1.36759 0.00000 + 12 7PY 0.00000 -0.96071 0.00000 0.00000 0.00000 + 13 7PZ -0.29658 0.00000 -1.86337 0.00000 -0.22025 + 14 8D 0 0.00242 0.00000 -0.01863 0.00000 0.01306 + 15 8D+1 0.00000 0.00000 0.00000 0.02333 0.00000 + 16 8D-1 0.00000 0.00100 0.00000 0.00000 0.00000 + 17 8D+2 0.00118 0.00000 0.00388 0.00000 -0.00211 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00003 0.00000 0.09581 0.00000 -0.06848 + 20 9D+1 0.00000 0.00000 0.00000 -0.10567 0.00000 + 21 9D-1 0.00000 0.03641 0.00000 0.00000 0.00000 + 22 9D+2 -0.02642 0.00000 -0.05217 0.00000 -0.09705 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00927 -0.00623 -0.03303 0.00000 0.00639 + 25 2S -0.47447 0.48263 -1.23593 0.00000 -1.22930 + 26 3S -1.05530 3.21314 -0.68234 0.00000 -1.10547 + 27 4PX 0.00000 0.00000 0.00000 0.00735 0.00000 + 28 4PY -0.00337 0.00242 0.02579 0.00000 0.02497 + 29 4PZ 0.00194 -0.00529 -0.01540 0.00000 -0.01768 + 30 5PX 0.00000 0.00000 0.00000 -0.26034 0.00000 + 31 5PY 0.08775 -0.11645 0.18833 0.00000 0.39148 + 32 5PZ -0.08338 0.12614 0.00041 0.00000 -0.49161 + 33 3 H 1S -0.00927 0.00623 -0.03303 0.00000 0.00639 + 34 2S -0.47447 -0.48263 -1.23593 0.00000 -1.22930 + 35 3S -1.05530 -3.21314 -0.68234 0.00000 -1.10547 + 36 4PX 0.00000 0.00000 0.00000 0.00735 0.00000 + 37 4PY 0.00337 0.00242 -0.02579 0.00000 -0.02497 + 38 4PZ 0.00194 0.00529 -0.01540 0.00000 -0.01768 + 39 5PX 0.00000 0.00000 0.00000 -0.26034 0.00000 + 40 5PY -0.08775 -0.11645 -0.18833 0.00000 -0.39148 + 41 5PZ -0.08338 -0.12614 0.00041 0.00000 -0.49161 + 11 12 13 14 15 + (B2)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.20505 0.28249 0.30799 0.36561 0.36917 + 1 1 N 1S 0.00000 0.00000 -0.02788 0.00000 -0.00009 + 2 2S 0.00000 0.00000 0.03939 0.00000 0.02135 + 3 3S 0.00000 0.00000 0.28487 0.00000 -0.19032 + 4 4S 0.00000 0.00000 3.04041 0.00000 2.87751 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.11123 0.29050 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.12576 0.00000 -0.20017 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.47592 0.21522 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.19281 0.00000 -0.89703 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 3.15372 -0.04085 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.54538 0.00000 -1.36279 + 14 8D 0 0.00000 0.00000 0.03382 0.00000 -0.02638 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.01914 0.01299 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.03356 0.00000 -0.02107 + 18 8D-2 0.00000 0.00000 0.00000 0.05215 0.00000 + 19 9D 0 0.00000 0.00000 -0.16553 0.00000 0.20267 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.19911 -0.05971 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.14508 0.00000 0.11275 + 23 9D-2 0.00000 0.00000 0.00000 -0.21949 0.00000 + 24 2 H 1S -0.11220 -0.10276 -0.10379 0.00000 -0.04648 + 25 2S -2.35379 -0.25800 -1.77327 0.00000 -1.43007 + 26 3S -3.02639 1.01320 -0.29323 0.00000 -0.36127 + 27 4PX 0.00000 0.00000 0.00000 -0.00703 0.00000 + 28 4PY 0.02533 0.00562 0.00206 0.00000 0.03766 + 29 4PZ -0.01357 0.00208 -0.02031 0.00000 -0.00253 + 30 5PX 0.00000 0.00000 0.00000 1.17904 0.00000 + 31 5PY 0.40869 -0.54770 -0.55418 0.00000 0.26000 + 32 5PZ -0.37727 0.60637 -0.32491 0.00000 0.86657 + 33 3 H 1S 0.11220 0.10276 -0.10379 0.00000 -0.04648 + 34 2S 2.35379 0.25800 -1.77327 0.00000 -1.43007 + 35 3S 3.02639 -1.01320 -0.29323 0.00000 -0.36127 + 36 4PX 0.00000 0.00000 0.00000 0.00703 0.00000 + 37 4PY 0.02533 0.00562 -0.00206 0.00000 -0.03766 + 38 4PZ 0.01357 -0.00208 -0.02031 0.00000 -0.00253 + 39 5PX 0.00000 0.00000 0.00000 -1.17904 0.00000 + 40 5PY 0.40869 -0.54770 0.55418 0.00000 -0.26000 + 41 5PZ 0.37727 -0.60637 -0.32491 0.00000 0.86657 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B2)--V (B2)--V + Eigenvalues -- 0.39947 0.52763 0.59440 0.61481 0.68999 + 1 1 N 1S 0.00000 0.00000 -0.13048 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.02632 0.00000 0.00000 + 3 3S 0.00000 0.00000 4.62981 0.00000 0.00000 + 4 4S 0.00000 0.00000 5.33983 0.00000 0.00000 + 5 5PX -0.14002 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.09469 0.00000 -0.17575 0.28562 + 7 5PZ 0.00000 0.00000 -0.17392 0.00000 0.00000 + 8 6PX -0.86487 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.54792 0.00000 -2.76423 0.39933 + 10 6PZ 0.00000 0.00000 -1.10205 0.00000 0.00000 + 11 7PX -0.86278 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 1.87750 0.00000 -2.11077 -0.43961 + 13 7PZ 0.00000 0.00000 -0.84293 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00864 0.00000 0.00000 + 15 8D+1 -0.02915 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.03597 0.00000 0.04736 0.03585 + 17 8D+2 0.00000 0.00000 -0.01105 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.05512 0.00000 0.00000 + 20 9D+1 0.11356 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.02685 0.00000 0.48987 0.94769 + 22 9D+2 0.00000 0.00000 -0.09256 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.04032 -0.09605 0.01977 -0.31117 + 25 2S 0.00000 0.17673 -3.95400 8.96562 0.06042 + 26 3S 0.00000 -1.07812 -0.81165 1.48097 -0.12534 + 27 4PX -0.00490 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.03423 0.01304 -0.02676 -0.04593 + 29 4PZ 0.00000 0.00688 -0.00946 0.06202 0.07570 + 30 5PX 1.17476 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 -1.65241 1.43863 -3.56665 0.52041 + 32 5PZ 0.00000 -1.13693 -1.26773 1.63198 -0.82097 + 33 3 H 1S 0.00000 -0.04032 -0.09605 -0.01977 0.31117 + 34 2S 0.00000 -0.17673 -3.95400 -8.96562 -0.06042 + 35 3S 0.00000 1.07812 -0.81165 -1.48097 0.12534 + 36 4PX -0.00490 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.03423 -0.01304 -0.02676 -0.04593 + 38 4PZ 0.00000 -0.00688 -0.00946 -0.06202 -0.07570 + 39 5PX 1.17476 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -1.65241 -1.43863 -3.56665 0.52041 + 41 5PZ 0.00000 1.13693 -1.26773 -1.63198 0.82097 + 21 22 23 24 25 + (A1)--V (B1)--V (A2)--V (A1)--V (A1)--V + Eigenvalues -- 0.72240 0.79072 0.85742 0.87055 1.10481 + 1 1 N 1S 0.02142 0.00000 0.00000 -0.02019 0.00668 + 2 2S -0.10441 0.00000 0.00000 0.00486 -0.38038 + 3 3S -0.20588 0.00000 0.00000 0.99417 2.12380 + 4 4S 2.51646 0.00000 0.00000 1.53290 2.53088 + 5 5PX 0.00000 -0.20039 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00676 0.00000 0.00000 0.15164 0.52306 + 8 6PX 0.00000 -0.34039 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.09143 0.00000 0.00000 0.06860 -1.13426 + 11 7PX 0.00000 -0.73813 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -1.03236 0.00000 0.00000 0.26676 -0.68980 + 14 8D 0 -0.00822 0.00000 0.00000 0.02241 0.02985 + 15 8D+1 0.00000 -0.03035 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00394 0.00000 0.00000 -0.01731 -0.16869 + 18 8D-2 0.00000 0.00000 -0.02963 0.00000 0.00000 + 19 9D 0 0.42716 0.00000 0.00000 -1.38386 0.34189 + 20 9D+1 0.00000 1.28656 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.99691 0.00000 0.00000 -0.65087 0.67358 + 23 9D-2 0.00000 0.00000 1.53525 0.00000 0.00000 + 24 2 H 1S 0.23584 0.00000 0.00000 0.13823 0.69633 + 25 2S -1.54035 0.00000 0.00000 -1.23616 -2.40184 + 26 3S -0.24439 0.00000 0.00000 -0.15627 -0.23433 + 27 4PX 0.00000 0.00085 -0.00217 0.00000 0.00000 + 28 4PY 0.04165 0.00000 0.00000 0.04750 0.31388 + 29 4PZ -0.02337 0.00000 0.00000 -0.01872 -0.14807 + 30 5PX 0.00000 0.80733 -1.05415 0.00000 0.00000 + 31 5PY -0.33263 0.00000 0.00000 -0.29459 0.59861 + 32 5PZ 0.26865 0.00000 0.00000 -0.92569 -0.08094 + 33 3 H 1S 0.23584 0.00000 0.00000 0.13823 0.69633 + 34 2S -1.54035 0.00000 0.00000 -1.23616 -2.40184 + 35 3S -0.24439 0.00000 0.00000 -0.15627 -0.23433 + 36 4PX 0.00000 0.00085 0.00217 0.00000 0.00000 + 37 4PY -0.04165 0.00000 0.00000 -0.04750 -0.31388 + 38 4PZ -0.02337 0.00000 0.00000 -0.01872 -0.14807 + 39 5PX 0.00000 0.80733 1.05415 0.00000 0.00000 + 40 5PY 0.33263 0.00000 0.00000 0.29459 -0.59861 + 41 5PZ 0.26865 0.00000 0.00000 -0.92569 -0.08094 + 26 27 28 29 30 + (B2)--V (B1)--V (A1)--V (B2)--V (A2)--V + Eigenvalues -- 1.19501 1.19896 1.28503 1.81270 1.82576 + 1 1 N 1S 0.00000 0.00000 0.05033 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.59164 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.42214 0.00000 0.00000 + 4 4S 0.00000 0.00000 -1.69826 0.00000 0.00000 + 5 5PX 0.00000 -1.01926 0.00000 0.00000 0.00000 + 6 5PY 0.67008 0.00000 0.00000 0.49895 0.00000 + 7 5PZ 0.00000 0.00000 -0.78931 0.00000 0.00000 + 8 6PX 0.00000 1.93999 0.00000 0.00000 0.00000 + 9 6PY -2.11217 0.00000 0.00000 -3.28393 0.00000 + 10 6PZ 0.00000 0.00000 1.90552 0.00000 0.00000 + 11 7PX 0.00000 0.07438 0.00000 0.00000 0.00000 + 12 7PY -0.39918 0.00000 0.00000 -1.47490 0.00000 + 13 7PZ 0.00000 0.00000 0.24179 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.01693 0.00000 0.00000 + 15 8D+1 0.00000 -0.01747 0.00000 0.00000 0.00000 + 16 8D-1 0.22799 0.00000 0.00000 -0.24534 0.00000 + 17 8D+2 0.00000 0.00000 -0.05231 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.24082 + 19 9D 0 0.00000 0.00000 -0.40744 0.00000 0.00000 + 20 9D+1 0.00000 -0.56580 0.00000 0.00000 0.00000 + 21 9D-1 -0.79663 0.00000 0.00000 1.43054 0.00000 + 22 9D+2 0.00000 0.00000 0.45677 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.71717 + 24 2 H 1S -0.49269 0.00000 0.65379 1.05478 0.00000 + 25 2S 3.81694 0.00000 0.54092 4.05201 0.00000 + 26 3S -0.02872 0.00000 0.25012 0.81149 0.00000 + 27 4PX 0.00000 -0.05127 0.00000 0.00000 0.81010 + 28 4PY -0.22382 0.00000 0.03683 -0.40281 0.00000 + 29 4PZ 0.28438 0.00000 0.04087 -0.30503 0.00000 + 30 5PX 0.00000 -0.72090 0.00000 0.00000 -0.03503 + 31 5PY -1.18437 0.00000 -0.10256 -0.67681 0.00000 + 32 5PZ 0.97969 0.00000 -0.40825 1.07865 0.00000 + 33 3 H 1S 0.49269 0.00000 0.65379 -1.05478 0.00000 + 34 2S -3.81694 0.00000 0.54092 -4.05201 0.00000 + 35 3S 0.02872 0.00000 0.25012 -0.81149 0.00000 + 36 4PX 0.00000 -0.05127 0.00000 0.00000 -0.81010 + 37 4PY -0.22382 0.00000 -0.03683 -0.40281 0.00000 + 38 4PZ -0.28438 0.00000 0.04087 0.30503 0.00000 + 39 5PX 0.00000 -0.72090 0.00000 0.00000 0.03503 + 40 5PY -1.18437 0.00000 0.10256 -0.67681 0.00000 + 41 5PZ -0.97969 0.00000 -0.40825 -1.07865 0.00000 + 31 32 33 34 35 + (B1)--V (A1)--V (B2)--V (A1)--V (B2)--V + Eigenvalues -- 1.93838 2.05688 2.14276 2.26007 2.34773 + 1 1 N 1S 0.00000 -0.05415 0.00000 -0.10402 0.00000 + 2 2S 0.00000 -1.09583 0.00000 -1.87626 0.00000 + 3 3S 0.00000 3.95499 0.00000 6.24181 0.00000 + 4 4S 0.00000 1.97436 0.00000 3.38829 0.00000 + 5 5PX -0.07269 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.13091 0.00000 0.94800 + 7 5PZ 0.00000 -0.02234 0.00000 0.17741 0.00000 + 8 6PX -0.60932 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -3.18287 0.00000 -1.70395 + 10 6PZ 0.00000 -0.19134 0.00000 -2.38932 0.00000 + 11 7PX 0.08681 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.65331 0.00000 -0.29286 + 13 7PZ 0.00000 -0.27289 0.00000 -0.75521 0.00000 + 14 8D 0 0.00000 0.22251 0.00000 -0.43637 0.00000 + 15 8D+1 -0.25357 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.35642 0.00000 0.18400 + 17 8D+2 0.00000 0.19463 0.00000 0.30250 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -1.11079 0.00000 0.78583 0.00000 + 20 9D+1 0.65480 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 1.34159 0.00000 0.27472 + 22 9D+2 0.00000 -0.83764 0.00000 -0.48010 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.24857 1.08462 -0.89291 0.28326 + 25 2S 0.00000 -2.11221 4.39485 -3.25794 2.22821 + 26 3S 0.00000 -0.22336 0.27102 -0.40498 0.33117 + 27 4PX 0.85764 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 -0.37475 0.29941 0.34673 0.69137 + 29 4PZ 0.00000 -0.73555 0.66719 0.24658 -0.37861 + 30 5PX 0.00091 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.36861 -1.57114 0.91585 -1.01863 + 32 5PZ 0.00000 -0.80374 0.41622 -0.55691 0.63893 + 33 3 H 1S 0.00000 -0.24857 -1.08462 -0.89291 -0.28326 + 34 2S 0.00000 -2.11221 -4.39485 -3.25794 -2.22821 + 35 3S 0.00000 -0.22336 -0.27102 -0.40498 -0.33117 + 36 4PX 0.85764 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.37475 0.29941 -0.34673 0.69137 + 38 4PZ 0.00000 -0.73555 -0.66719 0.24658 0.37861 + 39 5PX 0.00091 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -0.36861 -1.57114 -0.91585 -1.01863 + 41 5PZ 0.00000 -0.80374 -0.41622 -0.55691 -0.63893 + 36 37 38 39 40 + (A1)--V (B1)--V (A2)--V (A1)--V (A1)--V + Eigenvalues -- 2.40507 2.63859 2.70161 2.81957 3.14272 + 1 1 N 1S 0.00101 0.00000 0.00000 -0.03702 -0.12405 + 2 2S -1.13086 0.00000 0.00000 -0.43658 -0.35770 + 3 3S 1.47056 0.00000 0.00000 1.82897 4.87056 + 4 4S -0.13430 0.00000 0.00000 0.90333 1.82484 + 5 5PX 0.00000 -0.10682 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.50374 0.00000 0.00000 -0.06755 -0.57473 + 8 6PX 0.00000 0.19234 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.11950 0.00000 0.00000 -0.68950 -1.96117 + 11 7PX 0.00000 0.31519 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.22758 0.00000 0.00000 0.04151 -0.37397 + 14 8D 0 0.18871 0.00000 0.00000 1.13902 0.15206 + 15 8D+1 0.00000 1.19973 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.55678 0.00000 0.00000 0.34809 -1.14724 + 18 8D-2 0.00000 0.00000 1.23426 0.00000 0.00000 + 19 9D 0 -0.19682 0.00000 0.00000 -0.31293 0.22577 + 20 9D+1 0.00000 -0.63548 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.35928 0.00000 0.00000 -0.23296 0.04303 + 23 9D-2 0.00000 0.00000 -0.71215 0.00000 0.00000 + 24 2 H 1S 0.10053 0.00000 0.00000 -0.33676 -1.49367 + 25 2S -0.15286 0.00000 0.00000 -0.90773 -2.05365 + 26 3S -0.03426 0.00000 0.00000 -0.09604 -0.17807 + 27 4PX 0.00000 0.35620 -0.37040 0.00000 0.00000 + 28 4PY -0.56355 0.00000 0.00000 0.43933 0.88196 + 29 4PZ 0.37184 0.00000 0.00000 0.39413 -0.61617 + 30 5PX 0.00000 -0.39718 0.47270 0.00000 0.00000 + 31 5PY 0.43051 0.00000 0.00000 0.06138 0.57045 + 32 5PZ -0.38580 0.00000 0.00000 -0.43105 -0.27641 + 33 3 H 1S 0.10053 0.00000 0.00000 -0.33676 -1.49367 + 34 2S -0.15286 0.00000 0.00000 -0.90773 -2.05365 + 35 3S -0.03426 0.00000 0.00000 -0.09604 -0.17807 + 36 4PX 0.00000 0.35620 0.37040 0.00000 0.00000 + 37 4PY 0.56355 0.00000 0.00000 -0.43933 -0.88196 + 38 4PZ 0.37184 0.00000 0.00000 0.39413 -0.61617 + 39 5PX 0.00000 -0.39718 -0.47270 0.00000 0.00000 + 40 5PY -0.43051 0.00000 0.00000 -0.06138 -0.57045 + 41 5PZ -0.38580 0.00000 0.00000 -0.43105 -0.27641 + 41 + (B2)--V + Eigenvalues -- 3.46725 + 1 1 N 1S 0.00000 + 2 2S 0.00000 + 3 3S 0.00000 + 4 4S 0.00000 + 5 5PX 0.00000 + 6 5PY -0.54556 + 7 5PZ 0.00000 + 8 6PX 0.00000 + 9 6PY -2.98917 + 10 6PZ 0.00000 + 11 7PX 0.00000 + 12 7PY -0.46667 + 13 7PZ 0.00000 + 14 8D 0 0.00000 + 15 8D+1 0.00000 + 16 8D-1 1.54345 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 0.00000 + 20 9D+1 0.00000 + 21 9D-1 0.37746 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 H 1S 1.66678 + 25 2S 3.06483 + 26 3S 0.13323 + 27 4PX 0.00000 + 28 4PY -0.73225 + 29 4PZ 0.66732 + 30 5PX 0.00000 + 31 5PY -0.84548 + 32 5PZ 0.70851 + 33 3 H 1S -1.66678 + 34 2S -3.06483 + 35 3S -0.13323 + 36 4PX 0.00000 + 37 4PY -0.73225 + 38 4PZ -0.66732 + 39 5PX 0.00000 + 40 5PY -0.84548 + 41 5PZ -0.70851 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03978 + 2 2S -0.08106 0.21404 + 3 3S -0.10652 0.21176 0.24553 + 4 4S -0.01411 0.02294 0.03997 0.01080 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.40231 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02379 0.05299 0.14818 0.05209 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29333 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02481 0.06276 0.11826 0.03396 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03695 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00235 0.00728 0.01494 0.00454 0.00000 + 14 8D 0 0.00091 -0.00175 -0.00533 -0.00193 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01242 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00018 -0.00149 -0.00006 0.00052 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00246 -0.00541 -0.00808 -0.00190 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01778 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00152 0.00423 0.00257 -0.00033 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000 + 25 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000 + 26 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01198 + 28 4PY 0.00528 -0.00987 -0.00399 0.00176 0.00000 + 29 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00193 + 31 5PY -0.00154 0.00033 0.00152 0.00060 0.00000 + 32 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000 + 33 3 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000 + 34 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000 + 35 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01198 + 37 4PY -0.00528 0.00987 0.00399 -0.00176 0.00000 + 38 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00193 + 40 5PY 0.00154 -0.00033 -0.00152 -0.00060 0.00000 + 41 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000 + 6 7 8 9 10 + 6 5PY 0.21348 + 7 5PZ 0.00000 0.27200 + 8 6PX 0.00000 0.00000 0.21387 + 9 6PY 0.09106 0.00000 0.00000 0.03884 + 10 6PZ 0.00000 0.16749 0.00000 0.00000 0.10759 + 11 7PX 0.00000 0.00000 0.02694 0.00000 0.00000 + 12 7PY 0.00045 0.00000 0.00000 0.00019 0.00000 + 13 7PZ 0.00000 0.02277 0.00000 0.00000 0.01444 + 14 8D 0 0.00000 -0.01015 0.00000 0.00000 -0.00622 + 15 8D+1 0.00000 0.00000 -0.00905 0.00000 0.00000 + 16 8D-1 -0.01638 0.00000 0.00000 -0.00699 0.00000 + 17 8D+2 0.00000 0.00343 0.00000 0.00000 0.00179 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00868 0.00000 0.00000 -0.00589 + 20 9D+1 0.00000 0.00000 -0.01297 0.00000 0.00000 + 21 9D-1 0.00773 0.00000 0.00000 0.00330 0.00000 + 22 9D+2 0.00000 -0.00333 0.00000 0.00000 -0.00133 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.15381 -0.11835 0.00000 0.06561 -0.06054 + 25 2S 0.06524 -0.04689 0.00000 0.02783 -0.02904 + 26 3S 0.00470 -0.00538 0.00000 0.00201 -0.00335 + 27 4PX 0.00000 0.00000 0.00874 0.00000 0.00000 + 28 4PY -0.00658 0.01329 0.00000 -0.00281 0.00634 + 29 4PZ 0.01142 0.00004 0.00000 0.00487 0.00134 + 30 5PX 0.00000 0.00000 0.00141 0.00000 0.00000 + 31 5PY -0.00526 0.00322 0.00000 -0.00224 0.00194 + 32 5PZ 0.00248 0.00528 0.00000 0.00106 0.00307 + 33 3 H 1S -0.15381 -0.11835 0.00000 -0.06561 -0.06054 + 34 2S -0.06524 -0.04689 0.00000 -0.02783 -0.02904 + 35 3S -0.00470 -0.00538 0.00000 -0.00201 -0.00335 + 36 4PX 0.00000 0.00000 0.00874 0.00000 0.00000 + 37 4PY -0.00658 -0.01329 0.00000 -0.00281 -0.00634 + 38 4PZ -0.01142 0.00004 0.00000 -0.00487 0.00134 + 39 5PX 0.00000 0.00000 0.00141 0.00000 0.00000 + 40 5PY -0.00526 -0.00322 0.00000 -0.00224 -0.00194 + 41 5PZ -0.00248 0.00528 0.00000 -0.00106 0.00307 + 11 12 13 14 15 + 11 7PX 0.00339 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00195 + 14 8D 0 0.00000 0.00000 -0.00085 0.00038 + 15 8D+1 -0.00114 0.00000 0.00000 0.00000 0.00038 + 16 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00026 -0.00013 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00078 0.00032 0.00000 + 20 9D+1 -0.00163 0.00000 0.00000 0.00000 0.00055 + 21 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.00021 0.00013 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00032 -0.00875 0.00451 0.00000 + 25 2S 0.00000 0.00014 -0.00394 0.00175 0.00000 + 26 3S 0.00000 0.00001 -0.00045 0.00020 0.00000 + 27 4PX 0.00110 0.00000 0.00000 0.00000 -0.00037 + 28 4PY 0.00000 -0.00001 0.00094 -0.00051 0.00000 + 29 4PZ 0.00000 0.00002 0.00013 0.00001 0.00000 + 30 5PX 0.00018 0.00000 0.00000 0.00000 -0.00006 + 31 5PY 0.00000 -0.00001 0.00026 -0.00012 0.00000 + 32 5PZ 0.00000 0.00001 0.00043 -0.00020 0.00000 + 33 3 H 1S 0.00000 -0.00032 -0.00875 0.00451 0.00000 + 34 2S 0.00000 -0.00014 -0.00394 0.00175 0.00000 + 35 3S 0.00000 -0.00001 -0.00045 0.00020 0.00000 + 36 4PX 0.00110 0.00000 0.00000 0.00000 -0.00037 + 37 4PY 0.00000 -0.00001 -0.00094 0.00051 0.00000 + 38 4PZ 0.00000 -0.00002 0.00013 0.00001 0.00000 + 39 5PX 0.00018 0.00000 0.00000 0.00000 -0.00006 + 40 5PY 0.00000 -0.00001 -0.00026 0.00012 0.00000 + 41 5PZ 0.00000 -0.00001 0.00043 -0.00020 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00126 + 17 8D+2 0.00000 0.00007 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00007 0.00000 0.00034 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079 + 21 9D-1 -0.00059 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00009 0.00000 0.00002 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.01180 -0.00237 0.00000 0.00225 0.00000 + 25 2S -0.00500 -0.00058 0.00000 0.00152 0.00000 + 26 3S -0.00036 -0.00007 0.00000 0.00018 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00053 + 28 4PY 0.00050 0.00030 0.00000 -0.00020 0.00000 + 29 4PZ -0.00088 -0.00009 0.00000 -0.00016 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 31 5PY 0.00040 0.00004 0.00000 -0.00010 0.00000 + 32 5PZ -0.00019 0.00008 0.00000 -0.00015 0.00000 + 33 3 H 1S 0.01180 -0.00237 0.00000 0.00225 0.00000 + 34 2S 0.00500 -0.00058 0.00000 0.00152 0.00000 + 35 3S 0.00036 -0.00007 0.00000 0.00018 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00053 + 37 4PY 0.00050 -0.00030 0.00000 0.00020 0.00000 + 38 4PZ 0.00088 -0.00009 0.00000 -0.00016 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 40 5PY 0.00040 -0.00004 0.00000 0.00010 0.00000 + 41 5PZ 0.00019 0.00008 0.00000 -0.00015 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00028 + 22 9D+2 0.00000 0.00016 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00557 0.00345 0.00000 0.19657 + 25 2S 0.00236 0.00055 0.00000 0.06690 0.02804 + 26 3S 0.00017 0.00006 0.00000 0.00562 0.00237 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00024 -0.00046 0.00000 -0.01564 -0.00422 + 29 4PZ 0.00041 0.00021 0.00000 0.01185 0.00343 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00019 -0.00005 0.00000 -0.00530 -0.00217 + 32 5PZ 0.00009 -0.00009 0.00000 -0.00103 -0.00014 + 33 3 H 1S -0.00557 0.00345 0.00000 -0.02506 -0.02710 + 34 2S -0.00236 0.00055 0.00000 -0.02710 -0.01183 + 35 3S -0.00017 0.00006 0.00000 -0.00116 -0.00051 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00024 0.00046 0.00000 0.00616 0.00020 + 38 4PZ -0.00041 0.00021 0.00000 -0.00460 -0.00355 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00019 0.00005 0.00000 -0.00228 -0.00105 + 41 5PZ -0.00009 -0.00009 0.00000 -0.00461 -0.00166 + 26 27 28 29 30 + 26 3S 0.00021 + 27 4PX 0.00000 0.00036 + 28 4PY -0.00039 0.00000 0.00162 + 29 4PZ 0.00024 0.00000 -0.00089 0.00100 + 30 5PX 0.00000 0.00006 0.00000 0.00000 0.00001 + 31 5PY -0.00018 0.00000 0.00034 -0.00029 0.00000 + 32 5PZ -0.00005 0.00000 0.00026 0.00008 0.00000 + 33 3 H 1S -0.00116 0.00000 -0.00616 -0.00460 0.00000 + 34 2S -0.00051 0.00000 -0.00020 -0.00355 0.00000 + 35 3S 0.00000 0.00000 -0.00010 -0.00026 0.00000 + 36 4PX 0.00000 0.00036 0.00000 0.00000 0.00006 + 37 4PY 0.00010 0.00000 -0.00121 0.00019 0.00000 + 38 4PZ -0.00026 0.00000 -0.00019 -0.00022 0.00000 + 39 5PX 0.00000 0.00006 0.00000 0.00000 0.00001 + 40 5PY -0.00005 0.00000 -0.00001 -0.00027 0.00000 + 41 5PZ -0.00016 0.00000 0.00041 -0.00019 0.00000 + 31 32 33 34 35 + 31 5PY 0.00017 + 32 5PZ 0.00000 0.00014 + 33 3 H 1S 0.00228 -0.00461 0.19657 + 34 2S 0.00105 -0.00166 0.06690 0.02804 + 35 3S 0.00005 -0.00016 0.00562 0.00237 0.00021 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00001 -0.00041 0.01564 0.00422 0.00039 + 38 4PZ 0.00027 -0.00019 0.01185 0.00343 0.00024 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00009 -0.00012 0.00530 0.00217 0.00018 + 41 5PZ 0.00012 0.00008 -0.00103 -0.00014 -0.00005 + 36 37 38 39 40 + 36 4PX 0.00036 + 37 4PY 0.00000 0.00162 + 38 4PZ 0.00000 0.00089 0.00100 + 39 5PX 0.00006 0.00000 0.00000 0.00001 + 40 5PY 0.00000 0.00034 0.00029 0.00000 0.00017 + 41 5PZ 0.00000 -0.00026 0.00008 0.00000 0.00000 + 41 + 41 5PZ 0.00014 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03978 + 2 2S -0.08106 0.21404 + 3 3S -0.10652 0.21176 0.24553 + 4 4S -0.01411 0.02294 0.03997 0.01080 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02379 0.05299 0.14818 0.05209 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02481 0.06276 0.11826 0.03396 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00235 0.00728 0.01494 0.00454 0.00000 + 14 8D 0 0.00091 -0.00175 -0.00533 -0.00193 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00018 -0.00149 -0.00006 0.00052 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00246 -0.00541 -0.00808 -0.00190 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00152 0.00423 0.00257 -0.00033 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000 + 25 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000 + 26 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00528 -0.00987 -0.00399 0.00176 0.00000 + 29 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00154 0.00033 0.00152 0.00060 0.00000 + 32 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000 + 33 3 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000 + 34 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000 + 35 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00528 0.00987 0.00399 -0.00176 0.00000 + 38 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00154 -0.00033 -0.00152 -0.00060 0.00000 + 41 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000 + 6 7 8 9 10 + 6 5PY 0.21348 + 7 5PZ 0.00000 0.27200 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.09106 0.00000 0.00000 0.03884 + 10 6PZ 0.00000 0.16749 0.00000 0.00000 0.10759 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00045 0.00000 0.00000 0.00019 0.00000 + 13 7PZ 0.00000 0.02277 0.00000 0.00000 0.01444 + 14 8D 0 0.00000 -0.01015 0.00000 0.00000 -0.00622 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.01638 0.00000 0.00000 -0.00699 0.00000 + 17 8D+2 0.00000 0.00343 0.00000 0.00000 0.00179 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00868 0.00000 0.00000 -0.00589 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00773 0.00000 0.00000 0.00330 0.00000 + 22 9D+2 0.00000 -0.00333 0.00000 0.00000 -0.00133 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.15381 -0.11835 0.00000 0.06561 -0.06054 + 25 2S 0.06524 -0.04689 0.00000 0.02783 -0.02904 + 26 3S 0.00470 -0.00538 0.00000 0.00201 -0.00335 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00658 0.01329 0.00000 -0.00281 0.00634 + 29 4PZ 0.01142 0.00004 0.00000 0.00487 0.00134 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00526 0.00322 0.00000 -0.00224 0.00194 + 32 5PZ 0.00248 0.00528 0.00000 0.00106 0.00307 + 33 3 H 1S -0.15381 -0.11835 0.00000 -0.06561 -0.06054 + 34 2S -0.06524 -0.04689 0.00000 -0.02783 -0.02904 + 35 3S -0.00470 -0.00538 0.00000 -0.00201 -0.00335 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00658 -0.01329 0.00000 -0.00281 -0.00634 + 38 4PZ -0.01142 0.00004 0.00000 -0.00487 0.00134 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00526 -0.00322 0.00000 -0.00224 -0.00194 + 41 5PZ -0.00248 0.00528 0.00000 -0.00106 0.00307 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00195 + 14 8D 0 0.00000 0.00000 -0.00085 0.00038 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00026 -0.00013 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00078 0.00032 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.00021 0.00013 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00032 -0.00875 0.00451 0.00000 + 25 2S 0.00000 0.00014 -0.00394 0.00175 0.00000 + 26 3S 0.00000 0.00001 -0.00045 0.00020 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 -0.00001 0.00094 -0.00051 0.00000 + 29 4PZ 0.00000 0.00002 0.00013 0.00001 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 -0.00001 0.00026 -0.00012 0.00000 + 32 5PZ 0.00000 0.00001 0.00043 -0.00020 0.00000 + 33 3 H 1S 0.00000 -0.00032 -0.00875 0.00451 0.00000 + 34 2S 0.00000 -0.00014 -0.00394 0.00175 0.00000 + 35 3S 0.00000 -0.00001 -0.00045 0.00020 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.00001 -0.00094 0.00051 0.00000 + 38 4PZ 0.00000 -0.00002 0.00013 0.00001 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -0.00001 -0.00026 0.00012 0.00000 + 41 5PZ 0.00000 -0.00001 0.00043 -0.00020 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00126 + 17 8D+2 0.00000 0.00007 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00007 0.00000 0.00034 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00059 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00009 0.00000 0.00002 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.01180 -0.00237 0.00000 0.00225 0.00000 + 25 2S -0.00500 -0.00058 0.00000 0.00152 0.00000 + 26 3S -0.00036 -0.00007 0.00000 0.00018 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00050 0.00030 0.00000 -0.00020 0.00000 + 29 4PZ -0.00088 -0.00009 0.00000 -0.00016 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00040 0.00004 0.00000 -0.00010 0.00000 + 32 5PZ -0.00019 0.00008 0.00000 -0.00015 0.00000 + 33 3 H 1S 0.01180 -0.00237 0.00000 0.00225 0.00000 + 34 2S 0.00500 -0.00058 0.00000 0.00152 0.00000 + 35 3S 0.00036 -0.00007 0.00000 0.00018 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00050 -0.00030 0.00000 0.00020 0.00000 + 38 4PZ 0.00088 -0.00009 0.00000 -0.00016 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00040 -0.00004 0.00000 0.00010 0.00000 + 41 5PZ 0.00019 0.00008 0.00000 -0.00015 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00028 + 22 9D+2 0.00000 0.00016 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00557 0.00345 0.00000 0.19657 + 25 2S 0.00236 0.00055 0.00000 0.06690 0.02804 + 26 3S 0.00017 0.00006 0.00000 0.00562 0.00237 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00024 -0.00046 0.00000 -0.01564 -0.00422 + 29 4PZ 0.00041 0.00021 0.00000 0.01185 0.00343 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00019 -0.00005 0.00000 -0.00530 -0.00217 + 32 5PZ 0.00009 -0.00009 0.00000 -0.00103 -0.00014 + 33 3 H 1S -0.00557 0.00345 0.00000 -0.02506 -0.02710 + 34 2S -0.00236 0.00055 0.00000 -0.02710 -0.01183 + 35 3S -0.00017 0.00006 0.00000 -0.00116 -0.00051 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00024 0.00046 0.00000 0.00616 0.00020 + 38 4PZ -0.00041 0.00021 0.00000 -0.00460 -0.00355 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00019 0.00005 0.00000 -0.00228 -0.00105 + 41 5PZ -0.00009 -0.00009 0.00000 -0.00461 -0.00166 + 26 27 28 29 30 + 26 3S 0.00021 + 27 4PX 0.00000 0.00000 + 28 4PY -0.00039 0.00000 0.00162 + 29 4PZ 0.00024 0.00000 -0.00089 0.00100 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00018 0.00000 0.00034 -0.00029 0.00000 + 32 5PZ -0.00005 0.00000 0.00026 0.00008 0.00000 + 33 3 H 1S -0.00116 0.00000 -0.00616 -0.00460 0.00000 + 34 2S -0.00051 0.00000 -0.00020 -0.00355 0.00000 + 35 3S 0.00000 0.00000 -0.00010 -0.00026 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00010 0.00000 -0.00121 0.00019 0.00000 + 38 4PZ -0.00026 0.00000 -0.00019 -0.00022 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00005 0.00000 -0.00001 -0.00027 0.00000 + 41 5PZ -0.00016 0.00000 0.00041 -0.00019 0.00000 + 31 32 33 34 35 + 31 5PY 0.00017 + 32 5PZ 0.00000 0.00014 + 33 3 H 1S 0.00228 -0.00461 0.19657 + 34 2S 0.00105 -0.00166 0.06690 0.02804 + 35 3S 0.00005 -0.00016 0.00562 0.00237 0.00021 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00001 -0.00041 0.01564 0.00422 0.00039 + 38 4PZ 0.00027 -0.00019 0.01185 0.00343 0.00024 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00009 -0.00012 0.00530 0.00217 0.00018 + 41 5PZ 0.00012 0.00008 -0.00103 -0.00014 -0.00005 + 36 37 38 39 40 + 36 4PX 0.00000 + 37 4PY 0.00000 0.00162 + 38 4PZ 0.00000 0.00089 0.00100 + 39 5PX 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00034 0.00029 0.00000 0.00017 + 41 5PZ 0.00000 -0.00026 0.00008 0.00000 0.00000 + 41 + 41 5PZ 0.00014 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07955 + 2 2S -0.03508 0.42808 + 3 3S -0.03872 0.33679 0.49106 + 4 4S -0.00201 0.01839 0.05941 0.02160 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.40231 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15316 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00528 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00285 0.03726 0.01017 -0.01351 0.00000 + 25 2S 0.00133 -0.00832 -0.03689 -0.01424 0.00000 + 26 3S 0.00008 -0.00058 -0.00296 -0.00177 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00237 + 28 4PY -0.00081 0.00653 0.00198 -0.00022 0.00000 + 29 4PZ -0.00056 0.00477 0.00324 0.00006 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00044 + 31 5PY 0.00026 -0.00026 -0.00147 -0.00031 0.00000 + 32 5PZ 0.00020 -0.00014 0.00135 0.00039 0.00000 + 33 3 H 1S -0.00285 0.03726 0.01017 -0.01351 0.00000 + 34 2S 0.00133 -0.00832 -0.03689 -0.01424 0.00000 + 35 3S 0.00008 -0.00058 -0.00296 -0.00177 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00237 + 37 4PY -0.00081 0.00653 0.00198 -0.00022 0.00000 + 38 4PZ -0.00056 0.00477 0.00324 0.00006 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00044 + 40 5PY 0.00026 -0.00026 -0.00147 -0.00031 0.00000 + 41 5PZ 0.00020 -0.00014 0.00135 0.00039 0.00000 + 6 7 8 9 10 + 6 5PY 0.42696 + 7 5PZ 0.00000 0.54400 + 8 6PX 0.00000 0.00000 0.21387 + 9 6PY 0.09510 0.00000 0.00000 0.07768 + 10 6PZ 0.00000 0.17491 0.00000 0.00000 0.21518 + 11 7PX 0.00000 0.00000 0.01573 0.00000 0.00000 + 12 7PY 0.00013 0.00000 0.00000 0.00022 0.00000 + 13 7PZ 0.00000 0.00651 0.00000 0.00000 0.01687 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.07659 0.04779 0.00000 0.06193 0.04635 + 25 2S 0.01459 0.00850 0.00000 0.01968 0.01666 + 26 3S 0.00015 0.00014 0.00000 0.00032 0.00044 + 27 4PX 0.00000 0.00000 0.00301 0.00000 0.00000 + 28 4PY 0.00219 0.00785 0.00000 -0.00045 0.00273 + 29 4PZ 0.00674 0.00000 0.00000 0.00210 0.00046 + 30 5PX 0.00000 0.00000 0.00096 0.00000 0.00000 + 31 5PY -0.00107 0.00066 0.00000 -0.00186 0.00084 + 32 5PZ 0.00051 0.00153 0.00000 0.00046 0.00310 + 33 3 H 1S 0.07659 0.04779 0.00000 0.06193 0.04635 + 34 2S 0.01459 0.00850 0.00000 0.01968 0.01666 + 35 3S 0.00015 0.00014 0.00000 0.00032 0.00044 + 36 4PX 0.00000 0.00000 0.00301 0.00000 0.00000 + 37 4PY 0.00219 0.00785 0.00000 -0.00045 0.00273 + 38 4PZ 0.00674 0.00000 0.00000 0.00210 0.00046 + 39 5PX 0.00000 0.00000 0.00096 0.00000 0.00000 + 40 5PY -0.00107 0.00066 0.00000 -0.00186 0.00084 + 41 5PZ 0.00051 0.00153 0.00000 0.00046 0.00310 + 11 12 13 14 15 + 11 7PX 0.00339 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00389 + 14 8D 0 0.00000 0.00000 0.00000 0.00076 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00038 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00033 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00016 0.00342 0.00027 0.00000 + 25 2S 0.00000 0.00010 0.00243 0.00001 0.00000 + 26 3S 0.00000 0.00000 0.00016 0.00000 0.00000 + 27 4PX 0.00017 0.00000 0.00000 0.00000 0.00009 + 28 4PY 0.00000 0.00000 0.00006 0.00022 0.00000 + 29 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 30 5PX 0.00012 0.00000 0.00000 0.00000 0.00001 + 31 5PY 0.00000 -0.00001 0.00005 0.00002 0.00000 + 32 5PZ 0.00000 0.00000 0.00050 0.00004 0.00000 + 33 3 H 1S 0.00000 0.00016 0.00342 0.00027 0.00000 + 34 2S 0.00000 0.00010 0.00243 0.00001 0.00000 + 35 3S 0.00000 0.00000 0.00016 0.00000 0.00000 + 36 4PX 0.00017 0.00000 0.00000 0.00000 0.00009 + 37 4PY 0.00000 0.00000 0.00006 0.00022 0.00000 + 38 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 39 5PX 0.00012 0.00000 0.00000 0.00000 0.00001 + 40 5PY 0.00000 -0.00001 0.00005 0.00002 0.00000 + 41 5PZ 0.00000 0.00000 0.00050 0.00004 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00251 + 17 8D+2 0.00000 0.00013 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00069 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079 + 21 9D-1 -0.00061 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00010 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000 + 25 2S 0.00038 0.00003 0.00000 0.00005 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 + 28 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000 + 29 4PZ 0.00008 0.00004 0.00000 0.00011 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 + 31 5PY -0.00003 -0.00001 0.00000 0.00004 0.00000 + 32 5PZ -0.00003 0.00000 0.00000 0.00010 0.00000 + 33 3 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000 + 34 2S 0.00038 0.00003 0.00000 0.00005 0.00000 + 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 + 37 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000 + 38 4PZ 0.00008 0.00004 0.00000 0.00011 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 + 40 5PY -0.00003 -0.00001 0.00000 0.00004 0.00000 + 41 5PZ -0.00003 0.00000 0.00000 0.00010 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00056 + 22 9D+2 0.00000 0.00032 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00432 -0.00165 0.00000 0.39313 + 25 2S -0.00067 -0.00010 0.00000 0.09163 0.05609 + 26 3S 0.00000 0.00000 0.00000 0.00341 0.00335 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00003 0.00021 0.00000 0.00000 0.00000 + 29 4PZ 0.00015 -0.00005 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00007 0.00003 0.00000 0.00000 0.00000 + 32 5PZ 0.00005 0.00001 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00432 -0.00165 0.00000 -0.00481 -0.01515 + 34 2S -0.00067 -0.00010 0.00000 -0.01515 -0.01352 + 35 3S 0.00000 0.00000 0.00000 -0.00054 -0.00057 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00003 0.00021 0.00000 0.00157 0.00007 + 38 4PZ 0.00015 -0.00005 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00007 0.00003 0.00000 -0.00215 -0.00121 + 41 5PZ 0.00005 0.00001 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00042 + 27 4PX 0.00000 0.00036 + 28 4PY 0.00000 0.00000 0.00323 + 29 4PZ 0.00000 0.00000 0.00000 0.00200 + 30 5PX 0.00000 0.00003 0.00000 0.00000 0.00001 + 31 5PY 0.00000 0.00000 0.00031 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000 + 33 3 H 1S -0.00054 0.00000 0.00157 0.00000 0.00000 + 34 2S -0.00057 0.00000 0.00007 0.00000 0.00000 + 35 3S 0.00001 0.00000 0.00001 0.00000 0.00000 + 36 4PX 0.00000 0.00001 0.00000 0.00000 0.00001 + 37 4PY 0.00001 0.00000 0.00049 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 39 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 40 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 31 32 33 34 35 + 31 5PY 0.00034 + 32 5PZ 0.00000 0.00028 + 33 3 H 1S -0.00215 0.00000 0.39313 + 34 2S -0.00121 0.00000 0.09163 0.05609 + 35 3S -0.00002 0.00000 0.00341 0.00335 0.00042 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00036 + 37 4PY 0.00000 0.00323 + 38 4PZ 0.00000 0.00000 0.00200 + 39 5PX 0.00003 0.00000 0.00000 0.00001 + 40 5PY 0.00000 0.00031 0.00000 0.00000 0.00034 + 41 5PZ 0.00000 0.00000 0.00007 0.00000 0.00000 + 41 + 41 5PZ 0.00028 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99907 0.99953 0.99953 0.00000 + 2 2S 0.82672 0.41336 0.41336 0.00000 + 3 3S 0.79935 0.39968 0.39968 0.00000 + 4 4S 0.03818 0.01909 0.01909 0.00000 + 5 5PX 0.56638 0.56638 0.00000 0.56638 + 6 5PY 0.72158 0.36079 0.36079 0.00000 + 7 5PZ 0.85839 0.42919 0.42919 0.00000 + 8 6PX 0.39070 0.39070 0.00000 0.39070 + 9 6PY 0.33739 0.16869 0.16869 0.00000 + 10 6PZ 0.54810 0.27405 0.27405 0.00000 + 11 7PX 0.02499 0.02499 0.00000 0.02499 + 12 7PY 0.00086 0.00043 0.00043 0.00000 + 13 7PZ 0.04056 0.02028 0.02028 0.00000 + 14 8D 0 0.00220 0.00110 0.00110 0.00000 + 15 8D+1 0.00086 0.00086 0.00000 0.00086 + 16 8D-1 0.01555 0.00778 0.00778 0.00000 + 17 8D+2 0.00165 0.00083 0.00083 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00221 0.00110 0.00110 0.00000 + 20 9D+1 0.00145 0.00145 0.00000 0.00145 + 21 9D-1 -0.00943 -0.00471 -0.00471 0.00000 + 22 9D+2 -0.00287 -0.00144 -0.00144 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.73590 0.36795 0.36795 0.00000 + 25 2S 0.12423 0.06211 0.06211 0.00000 + 26 3S 0.00204 0.00102 0.00102 0.00000 + 27 4PX 0.00621 0.00621 0.00000 0.00621 + 28 4PY 0.02628 0.01314 0.01314 0.00000 + 29 4PZ 0.01915 0.00957 0.00957 0.00000 + 30 5PX 0.00160 0.00160 0.00000 0.00160 + 31 5PY -0.00579 -0.00290 -0.00290 0.00000 + 32 5PZ 0.00845 0.00422 0.00422 0.00000 + 33 3 H 1S 0.73590 0.36795 0.36795 0.00000 + 34 2S 0.12423 0.06211 0.06211 0.00000 + 35 3S 0.00204 0.00102 0.00102 0.00000 + 36 4PX 0.00621 0.00621 0.00000 0.00621 + 37 4PY 0.02628 0.01314 0.01314 0.00000 + 38 4PZ 0.01915 0.00957 0.00957 0.00000 + 39 5PX 0.00160 0.00160 0.00000 0.00160 + 40 5PY -0.00579 -0.00290 -0.00290 0.00000 + 41 5PZ 0.00845 0.00422 0.00422 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 N 6.526930 0.318472 0.318472 + 2 H 0.318472 0.653472 -0.053882 + 3 H 0.318472 -0.053882 0.653472 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 N 0.969669 0.007355 0.007355 + 2 H 0.007355 0.000420 0.000036 + 3 H 0.007355 0.000036 0.000420 + Mulliken charges and spin densities: + 1 2 + 1 N -0.163875 0.984379 + 2 H 0.081937 0.007810 + 3 H 0.081937 0.007810 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 1.000000 + Electronic spatial extent (au): = 22.0593 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9066 Tot= 1.9066 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1628 YY= -5.5609 ZZ= -7.6307 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3780 YY= 1.2239 ZZ= -0.8460 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8739 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4428 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.4081 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.7435 YYYY= -9.3600 ZZZZ= -11.4352 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.9612 XXZZ= -3.0580 YYZZ= -3.1309 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.514065668132D+00 E-N=-1.454772682603D+02 KE= 5.544167982315D+01 + Symmetry A1 KE= 5.112716983096D+01 + Symmetry A2 KE= 7.404191955790D-34 + Symmetry B1 KE= 1.704606232272D+00 + Symmetry B2 KE= 2.609903759918D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.606611 22.135364 + 2 (A1)--O -1.156260 1.843984 + 3 (B2)--O -0.642355 1.304952 + 4 (A1)--O -0.507566 1.584237 + 5 (B1)--O -0.504197 1.704606 + 6 (A1)--V 0.034664 0.098267 + 7 (B2)--V 0.058230 0.088431 + 8 (A1)--V 0.153912 0.268231 + 9 (B1)--V 0.154369 0.257532 + 10 (A1)--V 0.197740 0.452849 + 11 (B2)--V 0.205054 0.253455 + 12 (B2)--V 0.282494 0.699191 + 13 (A1)--V 0.307990 0.498831 + 14 (A2)--V 0.365607 0.433955 + 15 (A1)--V 0.369165 0.599604 + 16 (B1)--V 0.399475 0.555337 + 17 (B2)--V 0.527626 0.616170 + 18 (A1)--V 0.594403 1.172071 + 19 (B2)--V 0.614811 0.793484 + 20 (B2)--V 0.689987 1.289227 + 21 (A1)--V 0.722401 0.991749 + 22 (B1)--V 0.790724 0.998655 + 23 (A2)--V 0.857417 1.008690 + 24 (A1)--V 0.870552 1.120799 + 25 (A1)--V 1.104806 2.216570 + 26 (B2)--V 1.195013 2.297810 + 27 (B1)--V 1.198964 2.962009 + 28 (A1)--V 1.285029 2.774064 + 29 (B2)--V 1.812698 2.580804 + 30 (A2)--V 1.825758 2.243659 + 31 (B1)--V 1.938380 2.362770 + 32 (A1)--V 2.056882 2.592458 + 33 (B2)--V 2.142758 2.725364 + 34 (A1)--V 2.260065 3.211300 + 35 (B2)--V 2.347730 3.773284 + 36 (A1)--V 2.405072 3.723517 + 37 (B1)--V 2.638592 3.459675 + 38 (A2)--V 2.701608 3.525319 + 39 (A1)--V 2.819574 3.602921 + 40 (A1)--V 3.142718 4.544129 + 41 (B2)--V 3.467249 4.830285 + Total kinetic energy from orbitals= 5.714628605543D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.107040 -1.053195 -1.053844 + 2 Atom -0.011314 0.029130 -0.017816 + 3 Atom -0.011314 0.029130 -0.017816 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.092731 + 3 Atom 0.000000 0.000000 0.092731 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0538 -40.644 -14.503 -13.558 0.0000 0.0000 1.0000 + 1 N(14) Bbb -1.0532 -40.619 -14.494 -13.549 0.0000 1.0000 0.0000 + Bcc 2.1070 81.264 28.997 27.107 1.0000 0.0000 0.0000 + + Baa -0.0900 -48.019 -17.134 -16.017 0.0000 0.6143 0.7891 + 2 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000 + Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 -0.6143 + + Baa -0.0900 -48.019 -17.134 -16.017 0.0000 -0.6143 0.7891 + 3 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000 + Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 0.6143 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:14:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2N1(2)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,2\N\H,1,1.03128471\H,1,1.03128471,2,101.91770685\\Version= + ES64L-G09RevD.01\State=2-B1\HF=-55.5702463\MP2=-55.7310637\MP3=-55.747 + 4008\PUHF=-55.5702463\PMP2-0=-55.7310637\MP4SDQ=-55.7494632\CCSD=-55.7 + 500684\CCSD(T)=-55.7541114\RMSD=8.658e-09\PG=C02V [C2(N1),SGV(H2)]\\@ + + +0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. +0 WILL ROGERS + Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:14:43 2019. diff --git a/G09/Small_core/Molecules/avdz/NH2.xyz b/G09/Small_core/Molecules/avdz/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Small_core/Molecules/avdz/NH3.inp b/G09/Small_core/Molecules/avdz/NH3.inp new file mode 100644 index 0000000..16eba15 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Small_core/Molecules/avdz/NH3.out b/G09/Small_core/Molecules/avdz/NH3.out new file mode 100644 index 0000000..02506e7 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NH3.out @@ -0,0 +1,2236 @@ + Entering Gaussian System, Link 0=g09 + Input=NH3.inp + Output=NH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7460.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7461. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:14:43 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + X 1 1. + H 1 RNH 2 XNH + H 1 RNH 2 XNH 3 120. 0 + H 1 RNH 2 XNH 3 240. 0 + Variables: + RNH 1.01719 + XNH 113.26167 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 14 1 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 + NucSpn= 2 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:14:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.934507 0.000000 -0.401722 + 3 1 0 -0.467254 -0.809307 -0.401722 + 4 1 0 -0.467254 0.809307 -0.401722 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 N 0.000000 + 2 H 1.017194 0.000000 + 3 H 1.017194 1.618614 0.000000 + 4 H 1.017194 1.618614 1.618614 0.000000 + Stoichiometry H3N + Framework group C3V[C3(N),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.120516 + 2 1 0 0.000000 0.934507 -0.281205 + 3 1 0 0.809307 -0.467254 -0.281205 + 4 1 0 -0.809307 -0.467254 -0.281205 + --------------------------------------------------------------------- + Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 + Leave Link 202 at Fri Apr 5 16:14:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 46 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.227743117972 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.227743117972 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.227743117972 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.227743117972 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.227743117972 + 0.2300000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.765963069361 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.765963069361 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.765963069361 -0.531400608601 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.765963069361 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.765963069361 -0.531400608601 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 1.529368880212 -0.882981534680 -0.531400608601 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 1.529368880212 -0.882981534680 -0.531400608601 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 20 S 3 bf 42 - 42 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 21 S 1 bf 43 - 43 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 1 bf 44 - 44 -1.529368880212 -0.882981534680 -0.531400608601 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 23 P 1 bf 45 - 47 -1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 24 P 1 bf 48 - 50 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1410000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A' symmetry. + There are 18 symmetry adapted cartesian basis functions of A" symmetry. + There are 32 symmetry adapted basis functions of A' symmetry. + There are 18 symmetry adapted basis functions of A" symmetry. + 50 basis functions, 76 primitive gaussians, 52 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 11.9056721986 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:14:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 50 RedAO= T EigKep= 1.58D-03 NBF= 32 18 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 32 18 + Leave Link 302 at Fri Apr 5 16:14:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:14:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -56.3275887136218 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) + (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 16:14:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1694632. + IVT= 27542 IEndB= 27542 NGot= 33554432 MDV= 32702147 + LenX= 32702147 LenY= 32699002 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -56.1083621195699 + DIIS: error= 4.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -56.1083621195699 IErMin= 1 ErrMin= 4.54D-02 + ErrMax= 4.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01 + IDIUse=3 WtCom= 5.46D-01 WtEn= 4.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.386 Goal= None Shift= 0.000 + GapD= 0.386 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.96D-03 MaxDP=1.35D-01 OVMax= 1.46D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -56.1614526712237 Delta-E= -0.053090551654 Rises=F Damp=T + DIIS: error= 1.40D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -56.1614526712237 IErMin= 2 ErrMin= 1.40D-02 + ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.24D-01 + IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01 + Coeff-Com: -0.306D+00 0.131D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.263D+00 0.126D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=1.74D-03 MaxDP=2.45D-02 DE=-5.31D-02 OVMax= 5.91D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -56.2048434638473 Delta-E= -0.043390792624 Rises=F Damp=F + DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -56.2048434638473 IErMin= 3 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-05 BMatP= 1.15D-02 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.224D-01-0.119D+00 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.222D-01-0.118D+00 0.110D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=2.20D-04 MaxDP=2.46D-03 DE=-4.34D-02 OVMax= 5.00D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -56.2049835892434 Delta-E= -0.000140125396 Rises=F Damp=F + DIIS: error= 3.18D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -56.2049835892434 IErMin= 4 ErrMin= 3.18D-04 + ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-06 BMatP= 8.79D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 + Coeff-Com: -0.664D-02 0.400D-01-0.497D+00 0.146D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.662D-02 0.399D-01-0.495D+00 0.146D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=1.52D-03 DE=-1.40D-04 OVMax= 2.89D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -56.2050009247802 Delta-E= -0.000017335537 Rises=F Damp=F + DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -56.2050009247802 IErMin= 5 ErrMin= 5.44D-05 + ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 5.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D-02-0.116D-01 0.144D+00-0.515D+00 0.138D+01 + Coeff: 0.208D-02-0.116D-01 0.144D+00-0.515D+00 0.138D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=1.91D-05 MaxDP=3.35D-04 DE=-1.73D-05 OVMax= 6.50D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -56.2050013886616 Delta-E= -0.000000463881 Rises=F Damp=F + DIIS: error= 7.77D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -56.2050013886616 IErMin= 6 ErrMin= 7.77D-06 + ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.657D-03 0.329D-02-0.374D-01 0.141D+00-0.463D+00 0.136D+01 + Coeff: -0.657D-03 0.329D-02-0.374D-01 0.141D+00-0.463D+00 0.136D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=2.26D-06 MaxDP=2.98D-05 DE=-4.64D-07 OVMax= 9.39D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -56.2050013979301 Delta-E= -0.000000009269 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -56.2050013979301 IErMin= 7 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 2.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-03-0.652D-03 0.680D-02-0.268D-01 0.961D-01-0.394D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.132D-03-0.652D-03 0.680D-02-0.268D-01 0.961D-01-0.394D+00 + Coeff: 0.132D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=4.75D-06 DE=-9.27D-09 OVMax= 1.57D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -56.2050013982056 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 2.87D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -56.2050013982056 IErMin= 8 ErrMin= 2.87D-07 + ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 7.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-05 0.129D-04 0.133D-04 0.259D-03-0.249D-02 0.410D-01 + Coeff-Com: -0.339D+00 0.130D+01 + Coeff: -0.100D-05 0.129D-04 0.133D-04 0.259D-03-0.249D-02 0.410D-01 + Coeff: -0.339D+00 0.130D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=7.99D-08 MaxDP=1.33D-06 DE=-2.75D-10 OVMax= 2.90D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -56.2050013982189 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 8.27D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -56.2050013982189 IErMin= 9 ErrMin= 8.27D-08 + ErrMax= 8.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 3.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D-06-0.307D-05-0.243D-04 0.176D-04-0.165D-04-0.768D-02 + Coeff-Com: 0.867D-01-0.545D+00 0.147D+01 + Coeff: 0.228D-06-0.307D-05-0.243D-04 0.176D-04-0.165D-04-0.768D-02 + Coeff: 0.867D-01-0.545D+00 0.147D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=2.66D-08 MaxDP=4.57D-07 DE=-1.33D-11 OVMax= 9.24D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -56.2050013982194 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.35D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -56.2050013982194 IErMin=10 ErrMin= 8.35D-09 + ErrMax= 8.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-15 BMatP= 2.32D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.373D-06-0.178D-05 0.154D-04-0.629D-04 0.304D-03-0.158D-02 + Coeff-Com: 0.922D-02-0.124D-01-0.104D+00 0.111D+01 + Coeff: 0.373D-06-0.178D-05 0.154D-04-0.629D-04 0.304D-03-0.158D-02 + Coeff: 0.922D-02-0.124D-01-0.104D+00 0.111D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=3.31D-09 MaxDP=4.59D-08 DE=-5.26D-13 OVMax= 8.33D-08 + + SCF Done: E(ROHF) = -56.2050013982 A.U. after 10 cycles + NFock= 10 Conv=0.33D-08 -V/T= 2.0025 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.606516354841D+01 PE=-1.555264735250D+02 EE= 3.135063637975D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:14:44 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 50 + NBasis= 50 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 50 NOA= 5 NOB= 5 NVA= 45 NVB= 45 + + **** Warning!!: The largest alpha MO coefficient is 0.11402750D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11402750D+02 + + Singles contribution to E2= -0.2169889126D-15 + Leave Link 801 at Fri Apr 5 16:14:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33336552 + LASXX= 144036 LTotXX= 144036 LenRXX= 299496 + LTotAB= 155460 MaxLAS= 262000 LenRXY= 0 + NonZer= 443532 LenScr= 1310720 LnRSAI= 262000 + LnScr1= 720896 LExtra= 0 Total= 2593112 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33336552 + LASXX= 144036 LTotXX= 144036 LenRXX= 269896 + LTotAB= 125860 MaxLAS= 262000 LenRXY= 0 + NonZer= 413932 LenScr= 1179648 LnRSAI= 262000 + LnScr1= 720896 LExtra= 0 Total= 2432440 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7537552491D-02 E2= -0.2355939764D-01 + alpha-beta T2 = 0.4766400074D-01 E2= -0.1554907915D+00 + beta-beta T2 = 0.7537552491D-02 E2= -0.2355939764D-01 + ANorm= 0.1030892383D+01 + E2 = -0.2026095868D+00 EUMP2 = -0.56407610985017D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.56205001398D+02 E(PMP2)= -0.56407610985D+02 + Leave Link 804 at Fri Apr 5 16:14:45 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1646166. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.15608451D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.8046828D-02 conv= 1.00D-05. + RLE energy= -0.1994795144 + E3= -0.12429264D-01 EROMP3= -0.56420040249D+02 + E4(SDQ)= -0.22048797D-02 ROMP4(SDQ)= -0.56422245129D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19943040 E(Corr)= -56.404431798 + NORM(A)= 0.10298137D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8479670D-01 conv= 1.00D-05. + RLE energy= -0.2014680402 + DE(Corr)= -0.21162012 E(CORR)= -56.416621519 Delta=-1.22D-02 + NORM(A)= 0.10303690D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6168601D-01 conv= 1.00D-05. + RLE energy= -0.2123783477 + DE(Corr)= -0.21231924 E(CORR)= -56.417320635 Delta=-6.99D-04 + NORM(A)= 0.10345799D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.7038055D-02 conv= 1.00D-05. + RLE energy= -0.2225158187 + DE(Corr)= -0.21562940 E(CORR)= -56.420630803 Delta=-3.31D-03 + NORM(A)= 0.10400855D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.3372774D-02 conv= 1.00D-05. + RLE energy= -0.2169978575 + DE(Corr)= -0.21905869 E(CORR)= -56.424060091 Delta=-3.43D-03 + NORM(A)= 0.10370727D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8006925D-03 conv= 1.00D-05. + RLE energy= -0.2174237270 + DE(Corr)= -0.21727605 E(CORR)= -56.422277449 Delta= 1.78D-03 + NORM(A)= 0.10373181D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.8733235D-04 conv= 1.00D-05. + RLE energy= -0.2174205503 + DE(Corr)= -0.21742180 E(CORR)= -56.422423195 Delta=-1.46D-04 + NORM(A)= 0.10373208D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2890926D-04 conv= 1.00D-05. + RLE energy= -0.2174206341 + DE(Corr)= -0.21742110 E(CORR)= -56.422422497 Delta= 6.98D-07 + NORM(A)= 0.10373217D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.2751181D-05 conv= 1.00D-05. + RLE energy= -0.2174205521 + DE(Corr)= -0.21742045 E(CORR)= -56.422421851 Delta= 6.47D-07 + NORM(A)= 0.10373221D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3734700D-05 conv= 1.00D-05. + RLE energy= -0.2174205816 + DE(Corr)= -0.21742055 E(CORR)= -56.422421950 Delta=-9.95D-08 + NORM(A)= 0.10373223D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.8559248D-06 conv= 1.00D-05. + RLE energy= -0.2174205842 + DE(Corr)= -0.21742056 E(CORR)= -56.422421961 Delta=-1.10D-08 + NORM(A)= 0.10373223D+01 + CI/CC converged in 11 iterations to DelEn=-1.10D-08 Conv= 1.00D-07 ErrA1= 8.86D-06 Conv= 1.00D-05 + Largest amplitude= 2.96D-02 + Time for triples= 7.78 seconds. + T4(CCSD)= -0.57459929D-02 + T5(CCSD)= 0.19277639D-03 + CCSD(T)= -0.56427975178D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:15:19 2019, MaxMem= 33554432 cpu: 12.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) + (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.55424 -1.14381 -0.62472 -0.62472 -0.43253 + Alpha virt. eigenvalues -- 0.03562 0.05994 0.05994 0.14964 0.19726 + Alpha virt. eigenvalues -- 0.20210 0.20210 0.29314 0.29314 0.34075 + Alpha virt. eigenvalues -- 0.34226 0.34226 0.46853 0.52764 0.53456 + Alpha virt. eigenvalues -- 0.53456 0.61542 0.64037 0.64037 0.70777 + Alpha virt. eigenvalues -- 0.70777 0.84369 0.91755 0.91755 1.13914 + Alpha virt. eigenvalues -- 1.20982 1.20982 1.35825 1.80835 1.80835 + Alpha virt. eigenvalues -- 1.94975 2.05580 2.05580 2.10312 2.32772 + Alpha virt. eigenvalues -- 2.32772 2.38040 2.40671 2.40671 2.67533 + Alpha virt. eigenvalues -- 2.90163 2.90163 3.09388 3.52692 3.52692 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -15.55424 -1.14381 -0.62472 -0.62472 -0.43253 + 1 1 N 1S 0.99732 -0.19473 0.00000 0.00000 -0.06251 + 2 2S 0.01768 0.40916 0.00000 0.00000 0.14311 + 3 3S -0.01099 0.26537 0.00000 0.00000 0.29477 + 4 4S -0.00465 0.02154 0.00000 0.00000 0.08249 + 5 5PX 0.00000 0.00000 0.00000 0.45651 0.00000 + 6 5PY 0.00000 0.00000 0.45651 0.00000 0.00000 + 7 5PZ -0.00190 -0.07377 0.00000 0.00000 0.53789 + 8 6PX 0.00000 0.00000 0.00000 0.18228 0.00000 + 9 6PY 0.00000 0.00000 0.18228 0.00000 0.00000 + 10 6PZ 0.00168 0.01387 0.00000 0.00000 0.38406 + 11 7PX 0.00000 0.00000 0.00000 0.00334 0.00000 + 12 7PY 0.00000 0.00000 0.00334 0.00000 0.00000 + 13 7PZ 0.00049 -0.00597 0.00000 0.00000 0.07230 + 14 8D 0 -0.00017 -0.00064 0.00000 0.00000 -0.01605 + 15 8D+1 0.00000 0.00000 0.00000 -0.02562 0.00000 + 16 8D-1 0.00000 0.00000 -0.02562 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.01703 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.01703 0.00000 + 19 9D 0 0.00034 0.00805 0.00000 0.00000 -0.01982 + 20 9D+1 0.00000 0.00000 0.00000 0.00922 0.00000 + 21 9D-1 0.00000 0.00000 0.00922 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.02448 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.02448 0.00000 + 24 2 H 1S 0.00012 0.19884 0.38589 0.00000 -0.10532 + 25 2S 0.00338 0.01190 0.18840 0.00000 -0.04989 + 26 3S 0.00039 -0.00021 0.00927 0.00000 -0.00547 + 27 4PX 0.00000 0.00000 0.00000 0.01715 0.00000 + 28 4PY 0.00055 -0.03431 -0.02547 0.00000 0.01471 + 29 4PZ -0.00020 0.01007 0.01838 0.00000 0.01541 + 30 5PX 0.00000 0.00000 0.00000 -0.00317 0.00000 + 31 5PY -0.00122 -0.00569 -0.02664 0.00000 0.00459 + 32 5PZ 0.00058 -0.00099 0.00449 0.00000 0.01515 + 33 3 H 1S 0.00012 0.19884 -0.19295 0.33419 -0.10532 + 34 2S 0.00338 0.01190 -0.09420 0.16316 -0.04989 + 35 3S 0.00039 -0.00021 -0.00464 0.00803 -0.00547 + 36 4PX 0.00048 -0.02972 0.01846 -0.01481 0.01274 + 37 4PY -0.00027 0.01716 0.00650 0.01846 -0.00736 + 38 4PZ -0.00020 0.01007 -0.00919 0.01591 0.01541 + 39 5PX -0.00106 -0.00493 0.01016 -0.02078 0.00397 + 40 5PY 0.00061 0.00285 -0.00904 0.01016 -0.00229 + 41 5PZ 0.00058 -0.00099 -0.00224 0.00389 0.01515 + 42 4 H 1S 0.00012 0.19884 -0.19295 -0.33419 -0.10532 + 43 2S 0.00338 0.01190 -0.09420 -0.16316 -0.04989 + 44 3S 0.00039 -0.00021 -0.00464 -0.00803 -0.00547 + 45 4PX -0.00048 0.02972 -0.01846 -0.01481 -0.01274 + 46 4PY -0.00027 0.01716 0.00650 -0.01846 -0.00736 + 47 4PZ -0.00020 0.01007 -0.00919 -0.01591 0.01541 + 48 5PX 0.00106 0.00493 -0.01016 -0.02078 -0.00397 + 49 5PY 0.00061 0.00285 -0.00904 -0.01016 -0.00229 + 50 5PZ 0.00058 -0.00099 -0.00224 -0.00389 0.01515 + 6 7 8 9 10 + (A1)--V (E)--V (E)--V (A1)--V (A1)--V + Eigenvalues -- 0.03562 0.05994 0.05994 0.14964 0.19726 + 1 1 N 1S -0.03296 0.00000 0.00000 0.00066 0.05681 + 2 2S 0.04783 0.00000 0.00000 -0.05410 -0.23841 + 3 3S 0.40864 0.00000 0.00000 0.41118 0.65026 + 4 4S 2.16112 0.00000 0.00000 3.55281 5.04124 + 5 5PX 0.00000 -0.06375 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.06375 0.00000 0.00000 + 7 5PZ -0.04098 0.00000 0.00000 0.17558 0.01627 + 8 6PX 0.00000 -0.17541 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.17541 0.00000 0.00000 + 10 6PZ -0.13323 0.00000 0.00000 -0.06349 -0.24762 + 11 7PX 0.00000 -1.02147 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -1.02147 0.00000 0.00000 + 13 7PZ -0.21826 0.00000 0.00000 -1.86050 0.05585 + 14 8D 0 0.00245 0.00000 0.00000 -0.01870 0.01327 + 15 8D+1 0.00000 0.00072 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00072 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00209 0.00000 0.00000 + 18 8D-2 0.00000 0.00209 0.00000 0.00000 0.00000 + 19 9D 0 -0.02228 0.00000 0.00000 0.06290 -0.13306 + 20 9D+1 0.00000 0.02905 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.02905 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00213 0.00000 0.00000 + 23 9D-2 0.00000 0.00213 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00634 0.00000 -0.01114 -0.00912 0.00608 + 25 2S -0.42363 0.00000 0.45684 -1.02896 -1.05057 + 26 3S -0.74627 0.00000 3.74713 -0.49157 -0.78911 + 27 4PX 0.00000 -0.00226 0.00000 0.00000 0.00000 + 28 4PY -0.00230 0.00000 0.00309 0.03000 0.02616 + 29 4PZ 0.00047 0.00000 -0.00555 -0.01024 -0.00760 + 30 5PX 0.00000 0.06919 0.00000 0.00000 0.00000 + 31 5PY 0.06926 0.00000 -0.12250 0.12430 0.34449 + 32 5PZ -0.04114 0.00000 0.08146 0.16500 -0.30622 + 33 3 H 1S -0.00634 -0.00965 0.00557 -0.00912 0.00608 + 34 2S -0.42363 0.39564 -0.22842 -1.02896 -1.05057 + 35 3S -0.74627 3.24511 -1.87357 -0.49157 -0.78911 + 36 4PX -0.00199 0.00175 -0.00232 0.02598 0.02266 + 37 4PY 0.00115 -0.00232 -0.00092 -0.01500 -0.01308 + 38 4PZ 0.00047 -0.00480 0.00277 -0.01024 -0.00760 + 39 5PX 0.05998 -0.07458 0.08300 0.10765 0.29834 + 40 5PY -0.03463 0.08300 0.02127 -0.06215 -0.17224 + 41 5PZ -0.04114 0.07055 -0.04073 0.16500 -0.30622 + 42 4 H 1S -0.00634 0.00965 0.00557 -0.00912 0.00608 + 43 2S -0.42363 -0.39564 -0.22842 -1.02896 -1.05057 + 44 3S -0.74627 -3.24511 -1.87357 -0.49157 -0.78911 + 45 4PX 0.00199 0.00175 0.00232 -0.02598 -0.02266 + 46 4PY 0.00115 0.00232 -0.00092 -0.01500 -0.01308 + 47 4PZ 0.00047 0.00480 0.00277 -0.01024 -0.00760 + 48 5PX -0.05998 -0.07458 -0.08300 -0.10765 -0.29834 + 49 5PY -0.03463 -0.08300 0.02127 -0.06215 -0.17224 + 50 5PZ -0.04114 -0.07055 -0.04073 0.16500 -0.30622 + 11 12 13 14 15 + (E)--V (E)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.20210 0.20210 0.29314 0.29314 0.34075 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.04280 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.06409 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.42180 + 4 4S 0.00000 0.00000 0.00000 0.00000 4.02838 + 5 5PX 0.00000 -0.10938 0.26040 0.00000 0.00000 + 6 5PY 0.10938 0.00000 0.00000 0.26040 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.04974 + 8 6PX 0.00000 0.48020 0.18699 0.00000 0.00000 + 9 6PY -0.48020 0.00000 0.00000 0.18699 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.13812 + 11 7PX 0.00000 3.25970 -0.27977 0.00000 0.00000 + 12 7PY -3.25970 0.00000 0.00000 -0.27977 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.24895 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.04182 + 15 8D+1 0.00000 0.01188 0.00086 0.00000 0.00000 + 16 8D-1 -0.01188 0.00000 0.00000 0.00086 0.00000 + 17 8D+2 -0.00822 0.00000 0.00000 0.02865 0.00000 + 18 8D-2 0.00000 0.00822 0.02865 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.17963 + 20 9D+1 0.00000 -0.13432 -0.01648 0.00000 0.00000 + 21 9D-1 0.13432 0.00000 0.00000 -0.01648 0.00000 + 22 9D+2 0.11304 0.00000 0.00000 -0.11140 0.00000 + 23 9D-2 0.00000 -0.11304 -0.11140 0.00000 0.00000 + 24 2 H 1S 0.13222 0.00000 0.00000 -0.11365 -0.07395 + 25 2S 2.61124 0.00000 0.00000 -0.52228 -1.62997 + 26 3S 3.55369 0.00000 0.00000 1.27715 -0.25065 + 27 4PX 0.00000 0.00384 0.01243 0.00000 0.00000 + 28 4PY -0.03628 0.00000 0.00000 0.00044 0.00750 + 29 4PZ 0.00598 0.00000 0.00000 -0.00095 -0.01128 + 30 5PX 0.00000 -0.07121 0.33927 0.00000 0.00000 + 31 5PY -0.46109 0.00000 0.00000 -0.67180 -0.42384 + 32 5PZ 0.27814 0.00000 0.00000 0.35267 -0.39960 + 33 3 H 1S -0.06611 -0.11450 -0.09843 0.05683 -0.07395 + 34 2S -1.30562 -2.26140 -0.45231 0.26114 -1.62997 + 35 3S -1.77684 -3.07758 1.10604 -0.63857 -0.25065 + 36 4PX 0.01405 0.02817 0.00344 0.00519 0.00649 + 37 4PY -0.01195 -0.01405 0.00519 0.00943 -0.00375 + 38 4PZ -0.00299 -0.00517 -0.00082 0.00047 -0.01128 + 39 5PX 0.23049 0.32802 -0.41903 0.43781 -0.36705 + 40 5PY -0.06186 -0.23049 0.43781 0.08650 0.21192 + 41 5PZ -0.13907 -0.24088 0.30542 -0.17633 -0.39960 + 42 4 H 1S -0.06611 0.11450 0.09843 0.05683 -0.07395 + 43 2S -1.30562 2.26140 0.45231 0.26114 -1.62997 + 44 3S -1.77684 3.07758 -1.10604 -0.63857 -0.25065 + 45 4PX -0.01405 0.02817 0.00344 -0.00519 -0.00649 + 46 4PY -0.01195 0.01405 -0.00519 0.00943 -0.00375 + 47 4PZ -0.00299 0.00517 0.00082 0.00047 -0.01128 + 48 5PX -0.23049 0.32802 -0.41903 -0.43781 0.36705 + 49 5PY -0.06186 0.23049 -0.43781 0.08650 0.21192 + 50 5PZ -0.13907 0.24088 -0.30542 -0.17633 -0.39960 + 16 17 18 19 20 + (E)--V (E)--V (A1)--V (A2)--V (E)--V + Eigenvalues -- 0.34226 0.34226 0.46853 0.52764 0.53456 + 1 1 N 1S 0.00000 0.00000 -0.02644 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.03506 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.38084 0.00000 0.00000 + 4 4S 0.00000 0.00000 5.45866 0.00000 0.00000 + 5 5PX 0.00000 -0.07493 0.00000 0.00000 0.00000 + 6 5PY 0.07493 0.00000 0.00000 0.00000 0.13793 + 7 5PZ 0.00000 0.00000 -0.27730 0.00000 0.00000 + 8 6PX 0.00000 -0.07823 0.00000 0.00000 0.00000 + 9 6PY 0.07823 0.00000 0.00000 0.00000 0.82962 + 10 6PZ 0.00000 0.00000 -1.26637 0.00000 0.00000 + 11 7PX 0.00000 -0.64726 0.00000 0.00000 0.00000 + 12 7PY 0.64726 0.00000 0.00000 0.00000 2.63307 + 13 7PZ 0.00000 0.00000 -1.86870 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.01795 0.00000 0.00000 + 15 8D+1 0.00000 -0.03710 0.00000 0.00000 0.00000 + 16 8D-1 0.03710 0.00000 0.00000 0.00000 -0.03930 + 17 8D+2 -0.05004 0.00000 0.00000 0.00000 -0.03615 + 18 8D-2 0.00000 0.05004 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.12992 0.00000 0.00000 + 20 9D+1 0.00000 0.23251 0.00000 0.00000 0.00000 + 21 9D-1 -0.23251 0.00000 0.00000 0.00000 -0.01429 + 22 9D+2 0.32812 0.00000 0.00000 0.00000 -0.01496 + 23 9D-2 0.00000 -0.32812 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00616 0.00000 -0.03407 0.00000 0.06217 + 25 2S 0.80793 0.00000 -2.05444 0.00000 -0.26270 + 26 3S -0.23824 0.00000 -0.43423 0.00000 -1.76072 + 27 4PX 0.00000 0.02796 0.00000 -0.03150 0.00000 + 28 4PY 0.01892 0.00000 0.02701 0.00000 0.04809 + 29 4PZ 0.01055 0.00000 -0.00512 0.00000 0.00580 + 30 5PX 0.00000 0.98749 0.00000 1.56254 0.00000 + 31 5PY -0.39527 0.00000 0.05930 0.00000 -1.34497 + 32 5PZ 0.97590 0.00000 0.81214 0.00000 -1.16353 + 33 3 H 1S -0.00308 -0.00533 -0.03407 0.00000 -0.03109 + 34 2S -0.40396 -0.69969 -2.05444 0.00000 0.13135 + 35 3S 0.11912 0.20632 -0.43423 0.00000 0.88036 + 36 4PX -0.02030 -0.00720 0.02339 0.01575 -0.01916 + 37 4PY -0.01624 0.02030 -0.01351 0.02728 0.01490 + 38 4PZ -0.00528 -0.00914 -0.00512 0.00000 -0.00290 + 39 5PX -0.25644 0.54333 0.05135 -0.78127 -0.00122 + 40 5PY -0.83944 0.25644 -0.02965 -1.35320 -1.34707 + 41 5PZ -0.48795 -0.84515 0.81214 0.00000 0.58177 + 42 4 H 1S -0.00308 0.00533 -0.03407 0.00000 -0.03109 + 43 2S -0.40396 0.69969 -2.05444 0.00000 0.13135 + 44 3S 0.11912 -0.20632 -0.43423 0.00000 0.88036 + 45 4PX 0.02030 -0.00720 -0.02339 0.01575 0.01916 + 46 4PY -0.01624 -0.02030 -0.01351 -0.02728 0.01490 + 47 4PZ -0.00528 0.00914 -0.00512 0.00000 -0.00290 + 48 5PX 0.25644 0.54333 -0.05135 -0.78127 0.00122 + 49 5PY -0.83944 -0.25644 -0.02965 1.35320 -1.34707 + 50 5PZ -0.48795 0.84515 0.81214 0.00000 0.58177 + 21 22 23 24 25 + (E)--V (A1)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.53456 0.61542 0.64037 0.64037 0.70777 + 1 1 N 1S 0.00000 -0.14206 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.02647 0.00000 0.00000 0.00000 + 3 3S 0.00000 5.09539 0.00000 0.00000 0.00000 + 4 4S 0.00000 4.43607 0.00000 0.00000 0.00000 + 5 5PX 0.13793 0.00000 -0.15881 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.15881 0.26534 + 7 5PZ 0.00000 -0.06658 0.00000 0.00000 0.00000 + 8 6PX 0.82962 0.00000 -2.86193 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -2.86193 0.29398 + 10 6PZ 0.00000 -0.53202 0.00000 0.00000 0.00000 + 11 7PX 2.63307 0.00000 -1.48620 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -1.48620 -0.23719 + 13 7PZ 0.00000 -0.12702 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.00946 0.00000 0.00000 0.00000 + 15 8D+1 -0.03930 0.00000 0.02936 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.02936 0.01528 + 17 8D+2 0.00000 0.00000 0.00000 0.01679 0.02821 + 18 8D-2 -0.03615 0.00000 0.01679 0.00000 0.00000 + 19 9D 0 0.00000 0.02907 0.00000 0.00000 0.00000 + 20 9D+1 -0.01429 0.00000 0.32398 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.32398 0.65756 + 22 9D+2 0.00000 0.00000 0.00000 0.38064 0.83925 + 23 9D-2 -0.01496 0.00000 0.38064 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.08578 0.00000 0.06272 -0.32271 + 25 2S 0.00000 -2.37135 0.00000 11.40275 0.97337 + 26 3S 0.00000 -0.47801 0.00000 1.29586 -0.24081 + 27 4PX 0.00384 0.00000 0.03549 0.00000 0.00000 + 28 4PY 0.00000 0.01346 0.00000 -0.04649 -0.07531 + 29 4PZ 0.00000 -0.00258 0.00000 0.04759 0.05615 + 30 5PX -1.34778 0.00000 -1.08045 0.00000 0.00000 + 31 5PY 0.00000 1.28445 0.00000 -5.12718 0.33227 + 32 5PZ 0.00000 -0.73015 0.00000 1.02254 -0.64928 + 33 3 H 1S 0.05384 -0.08578 0.05431 -0.03136 0.16135 + 34 2S -0.22751 -2.37135 9.87507 -5.70138 -0.48668 + 35 3S -1.52483 -0.47801 1.12225 -0.64793 0.12040 + 36 4PX 0.03703 0.01166 -0.02599 0.03549 0.04559 + 37 4PY -0.01916 -0.00673 0.03549 0.01499 0.00365 + 38 4PZ 0.00502 -0.00258 0.04122 -0.02380 -0.02808 + 39 5PX -1.34567 1.11237 -4.11550 1.75228 -0.36384 + 40 5PY -0.00122 -0.64223 1.75228 -2.09214 -0.29792 + 41 5PZ -1.00765 -0.73015 0.88554 -0.51127 0.32464 + 42 4 H 1S -0.05384 -0.08578 -0.05431 -0.03136 0.16135 + 43 2S 0.22751 -2.37135 -9.87507 -5.70138 -0.48668 + 44 3S 1.52483 -0.47801 -1.12225 -0.64793 0.12040 + 45 4PX 0.03703 -0.01166 -0.02599 -0.03549 -0.04559 + 46 4PY 0.01916 -0.00673 -0.03549 0.01499 0.00365 + 47 4PZ -0.00502 -0.00258 -0.04122 -0.02380 -0.02808 + 48 5PX -1.34567 -1.11237 -4.11550 -1.75228 0.36384 + 49 5PY 0.00122 -0.64223 -1.75228 -2.09214 -0.29792 + 50 5PZ 1.00765 -0.73015 -0.88554 -0.51127 0.32464 + 26 27 28 29 30 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.70777 0.84369 0.91755 0.91755 1.13914 + 1 1 N 1S 0.00000 -0.01429 0.00000 0.00000 0.04479 + 2 2S 0.00000 -0.04283 0.00000 0.00000 -0.56435 + 3 3S 0.00000 0.89078 0.00000 0.00000 1.97359 + 4 4S 0.00000 3.26772 0.00000 0.00000 3.22224 + 5 5PX 0.26534 0.00000 -0.02419 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.02419 0.00000 + 7 5PZ 0.00000 0.12203 0.00000 0.00000 0.05075 + 8 6PX 0.29398 0.00000 -0.21392 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.21392 0.00000 + 10 6PZ 0.00000 0.26334 0.00000 0.00000 -0.29011 + 11 7PX -0.23719 0.00000 0.46754 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.46754 0.00000 + 13 7PZ 0.00000 0.09753 0.00000 0.00000 -0.83669 + 14 8D 0 0.00000 0.00786 0.00000 0.00000 -0.11773 + 15 8D+1 0.01528 0.00000 0.01509 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.01509 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.01075 0.00000 + 18 8D-2 0.02821 0.00000 -0.01075 0.00000 0.00000 + 19 9D 0 0.00000 -1.41316 0.00000 0.00000 0.54392 + 20 9D+1 0.65756 0.00000 -1.24325 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -1.24325 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 1.22548 0.00000 + 23 9D-2 0.83925 0.00000 1.22548 0.00000 0.00000 + 24 2 H 1S 0.00000 0.14143 0.00000 -0.04415 0.75893 + 25 2S 0.00000 -1.49849 0.00000 2.26381 -1.97221 + 26 3S 0.00000 -0.22530 0.00000 -0.31594 -0.18634 + 27 4PX 0.02997 0.00000 -0.00036 0.00000 0.00000 + 28 4PY 0.00000 0.03508 0.00000 -0.00433 0.27158 + 29 4PZ 0.00000 -0.01581 0.00000 -0.00568 -0.04164 + 30 5PX -0.50798 0.00000 -1.16905 0.00000 0.00000 + 31 5PY 0.00000 -0.20782 0.00000 -0.87725 0.26196 + 32 5PZ 0.00000 -0.60045 0.00000 0.97877 0.04986 + 33 3 H 1S -0.27947 0.14143 -0.03824 0.02208 0.75893 + 34 2S 0.84296 -1.49849 1.96052 -1.13190 -1.97221 + 35 3S -0.20855 -0.22530 -0.27361 0.15797 -0.18634 + 36 4PX -0.04899 0.03038 -0.00334 0.00172 0.23520 + 37 4PY 0.04559 -0.01754 0.00172 -0.00135 -0.13579 + 38 4PZ 0.04863 -0.01581 -0.00492 0.00284 -0.04164 + 39 5PX 0.12220 -0.17998 -0.95020 -0.12636 0.22686 + 40 5PY -0.36384 0.10391 -0.12636 -1.09610 -0.13098 + 41 5PZ -0.56229 -0.60045 0.84764 -0.48939 0.04986 + 42 4 H 1S 0.27947 0.14143 0.03824 0.02208 0.75893 + 43 2S -0.84296 -1.49849 -1.96052 -1.13190 -1.97221 + 44 3S 0.20855 -0.22530 0.27361 0.15797 -0.18634 + 45 4PX -0.04899 -0.03038 -0.00334 -0.00172 -0.23520 + 46 4PY -0.04559 -0.01754 -0.00172 -0.00135 -0.13579 + 47 4PZ -0.04863 -0.01581 0.00492 0.00284 -0.04164 + 48 5PX 0.12220 0.17998 -0.95020 0.12636 -0.22686 + 49 5PY 0.36384 0.10391 0.12636 -1.09610 -0.13098 + 50 5PZ 0.56229 -0.60045 -0.84764 -0.48939 0.04986 + 31 32 33 34 35 + (E)--V (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 1.20982 1.20982 1.35825 1.80835 1.80835 + 1 1 N 1S 0.00000 0.00000 -0.03305 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.12182 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.73022 0.00000 0.00000 + 4 4S 0.00000 0.00000 3.01475 0.00000 0.00000 + 5 5PX 0.66616 0.00000 0.00000 0.00000 0.50204 + 6 5PY 0.00000 0.66616 0.00000 0.50204 0.00000 + 7 5PZ 0.00000 0.00000 1.02002 0.00000 0.00000 + 8 6PX -2.17685 0.00000 0.00000 0.00000 -3.25350 + 9 6PY 0.00000 -2.17685 0.00000 -3.25350 0.00000 + 10 6PZ 0.00000 0.00000 -2.50696 0.00000 0.00000 + 11 7PX -0.60192 0.00000 0.00000 0.00000 -1.52864 + 12 7PY 0.00000 -0.60192 0.00000 -1.52864 0.00000 + 13 7PZ 0.00000 0.00000 -0.76254 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00175 0.00000 0.00000 + 15 8D+1 0.15759 0.00000 0.00000 0.00000 -0.15477 + 16 8D-1 0.00000 0.15759 0.00000 -0.15477 0.00000 + 17 8D+2 0.00000 0.18095 0.00000 -0.19180 0.00000 + 18 8D-2 0.18095 0.00000 0.00000 0.00000 -0.19180 + 19 9D 0 0.00000 0.00000 0.40040 0.00000 0.00000 + 20 9D+1 -0.44256 0.00000 0.00000 0.00000 0.82171 + 21 9D-1 0.00000 -0.44256 0.00000 0.82171 0.00000 + 22 9D+2 0.00000 -0.75641 0.00000 1.25128 0.00000 + 23 9D-2 -0.75641 0.00000 0.00000 0.00000 1.25128 + 24 2 H 1S 0.00000 -0.53237 -0.16364 1.20663 0.00000 + 25 2S 0.00000 3.94287 -1.21891 4.94264 0.00000 + 26 3S 0.00000 0.11483 -0.24004 0.97700 0.00000 + 27 4PX 0.13830 0.00000 0.00000 0.00000 -0.43281 + 28 4PY 0.00000 -0.37178 0.11639 -0.27878 0.00000 + 29 4PZ 0.00000 0.22271 -0.02880 -0.27303 0.00000 + 30 5PX 0.25082 0.00000 0.00000 0.00000 0.12691 + 31 5PY 0.00000 -1.31680 0.17837 -1.20532 0.00000 + 32 5PZ 0.00000 0.70448 0.60359 0.85054 0.00000 + 33 3 H 1S -0.46104 0.26618 -0.16364 -0.60331 1.04497 + 34 2S 3.41462 -1.97143 -1.21891 -2.47132 4.28045 + 35 3S 0.09945 -0.05742 -0.24004 -0.48850 0.84610 + 36 4PX -0.24426 0.22087 0.10079 -0.06670 -0.31729 + 37 4PY 0.22087 0.01078 -0.05819 -0.39430 -0.06670 + 38 4PZ 0.19287 -0.11135 -0.02880 0.13652 -0.23645 + 39 5PX -0.92490 0.67880 0.15448 0.57688 -0.87226 + 40 5PY 0.67880 -0.14109 -0.08919 -0.20615 0.57688 + 41 5PZ 0.61010 -0.35224 0.60359 -0.42527 0.73659 + 42 4 H 1S 0.46104 0.26618 -0.16364 -0.60331 -1.04497 + 43 2S -3.41462 -1.97143 -1.21891 -2.47132 -4.28045 + 44 3S -0.09945 -0.05742 -0.24004 -0.48850 -0.84610 + 45 4PX -0.24426 -0.22087 -0.10079 0.06670 -0.31729 + 46 4PY -0.22087 0.01078 -0.05819 -0.39430 0.06670 + 47 4PZ -0.19287 -0.11135 -0.02880 0.13652 0.23645 + 48 5PX -0.92490 -0.67880 -0.15448 -0.57688 -0.87226 + 49 5PY -0.67880 -0.14109 -0.08919 -0.20615 -0.57688 + 50 5PZ -0.61010 -0.35224 0.60359 -0.42527 -0.73659 + 36 37 38 39 40 + (A2)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 1.94975 2.05580 2.05580 2.10312 2.32772 + 1 1 N 1S 0.00000 0.00000 0.00000 -0.05697 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.96997 0.00000 + 3 3S 0.00000 0.00000 0.00000 3.88188 0.00000 + 4 4S 0.00000 0.00000 0.00000 2.15186 0.00000 + 5 5PX 0.00000 0.07743 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.07743 0.00000 -0.09922 + 7 5PZ 0.00000 0.00000 0.00000 -0.05349 0.00000 + 8 6PX 0.00000 -1.43809 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -1.43809 0.00000 -2.62058 + 10 6PZ 0.00000 0.00000 0.00000 0.47095 0.00000 + 11 7PX 0.00000 0.05906 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.05906 0.00000 -0.52118 + 13 7PZ 0.00000 0.00000 0.00000 -0.14614 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.27705 0.00000 + 15 8D+1 0.00000 0.13072 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.13072 0.00000 -0.53839 + 17 8D+2 0.00000 0.00000 -0.24976 0.00000 -0.10427 + 18 8D-2 0.00000 -0.24976 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -1.12860 0.00000 + 20 9D+1 0.00000 -0.50413 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.50413 0.00000 1.30419 + 22 9D+2 0.00000 0.00000 1.46116 0.00000 0.11389 + 23 9D-2 0.00000 1.46116 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.54635 -0.22096 1.06272 + 25 2S 0.00000 0.00000 3.96506 -1.45486 3.25428 + 26 3S 0.00000 0.00000 -0.09063 -0.16099 0.18646 + 27 4PX 0.68345 -0.38890 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.30254 -0.12029 -0.20589 + 29 4PZ 0.00000 0.00000 0.88605 -0.67982 0.29248 + 30 5PX -0.61111 -0.86466 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 -1.66221 0.33116 -1.05001 + 32 5PZ 0.00000 0.00000 0.36487 -0.43952 -0.12641 + 33 3 H 1S 0.00000 0.47316 -0.27318 -0.22096 -0.53136 + 34 2S 0.00000 3.43384 -1.98253 -1.45486 -1.62714 + 35 3S 0.00000 -0.07849 0.04531 -0.16099 -0.09323 + 36 4PX -0.34173 0.12968 -0.29941 -0.10417 0.45693 + 37 4PY -0.59189 -0.29941 -0.21604 0.06014 0.58554 + 38 4PZ 0.00000 0.76734 -0.44302 -0.67982 -0.14624 + 39 5PX 0.30555 -1.46282 0.34535 0.28679 0.44518 + 40 5PY 0.52923 0.34535 -1.06405 -0.16558 -0.27893 + 41 5PZ 0.00000 0.31599 -0.18244 -0.43952 0.06321 + 42 4 H 1S 0.00000 -0.47316 -0.27318 -0.22096 -0.53136 + 43 2S 0.00000 -3.43384 -1.98253 -1.45486 -1.62714 + 44 3S 0.00000 0.07849 0.04531 -0.16099 -0.09323 + 45 4PX -0.34173 0.12968 0.29941 0.10417 -0.45693 + 46 4PY 0.59189 0.29941 -0.21604 0.06014 0.58554 + 47 4PZ 0.00000 -0.76734 -0.44302 -0.67982 -0.14624 + 48 5PX 0.30555 -1.46282 -0.34535 -0.28679 -0.44518 + 49 5PY -0.52923 -0.34535 -1.06405 -0.16558 -0.27893 + 50 5PZ 0.00000 -0.31599 -0.18244 -0.43952 0.06321 + 41 42 43 44 45 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 2.32772 2.38040 2.40671 2.40671 2.67533 + 1 1 N 1S 0.00000 -0.11819 0.00000 0.00000 -0.07300 + 2 2S 0.00000 -2.46187 0.00000 0.00000 -0.04403 + 3 3S 0.00000 7.57052 0.00000 0.00000 2.89831 + 4 4S 0.00000 3.00327 0.00000 0.00000 2.14850 + 5 5PX -0.09922 0.00000 0.96787 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.96787 0.00000 + 7 5PZ 0.00000 0.15003 0.00000 0.00000 -0.35505 + 8 6PX -2.62058 0.00000 -2.26728 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -2.26728 0.00000 + 10 6PZ 0.00000 -1.58536 0.00000 0.00000 -0.96567 + 11 7PX -0.52118 0.00000 -0.39055 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.39055 0.00000 + 13 7PZ 0.00000 -0.20854 0.00000 0.00000 -0.14590 + 14 8D 0 0.00000 -0.12258 0.00000 0.00000 0.84128 + 15 8D+1 -0.53839 0.00000 -0.04365 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.04365 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.20107 0.00000 + 18 8D-2 -0.10427 0.00000 0.20107 0.00000 0.00000 + 19 9D 0 0.00000 0.04130 0.00000 0.00000 -0.39832 + 20 9D+1 1.30419 0.00000 0.47867 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.47867 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.16360 0.00000 + 23 9D-2 0.11389 0.00000 0.16360 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.67289 0.00000 0.53042 -0.53384 + 25 2S 0.00000 -2.18299 0.00000 3.26553 -1.27496 + 26 3S 0.00000 -0.25659 0.00000 0.40820 -0.13710 + 27 4PX 0.84935 0.00000 0.24587 0.00000 0.00000 + 28 4PY 0.00000 0.02398 0.00000 0.84030 0.65109 + 29 4PZ 0.00000 0.29819 0.00000 -0.23127 0.20933 + 30 5PX -0.02191 0.00000 -0.07233 0.00000 0.00000 + 31 5PY 0.00000 0.91915 0.00000 -1.54454 0.08296 + 32 5PZ 0.00000 -0.42491 0.00000 0.41431 -0.19479 + 33 3 H 1S 0.92034 -0.67289 0.45935 -0.26521 -0.53384 + 34 2S 2.81829 -2.18299 2.82803 -1.63276 -1.27496 + 35 3S 0.16148 -0.25659 0.35351 -0.20410 -0.13710 + 36 4PX 0.05792 0.02077 0.69169 -0.25740 0.56386 + 37 4PY 0.45693 -0.01199 -0.25740 0.39448 -0.32555 + 38 4PZ 0.25330 0.29819 -0.20029 0.11564 0.20933 + 39 5PX -0.79298 0.79600 -1.17649 0.63748 0.07185 + 40 5PY 0.44518 -0.45957 0.63748 -0.44038 -0.04148 + 41 5PZ -0.10948 -0.42491 0.35880 -0.20715 -0.19479 + 42 4 H 1S -0.92034 -0.67289 -0.45935 -0.26521 -0.53384 + 43 2S -2.81829 -2.18299 -2.82803 -1.63276 -1.27496 + 44 3S -0.16148 -0.25659 -0.35351 -0.20410 -0.13710 + 45 4PX 0.05792 -0.02077 0.69169 0.25740 -0.56386 + 46 4PY -0.45693 -0.01199 0.25740 0.39448 -0.32555 + 47 4PZ -0.25330 0.29819 0.20029 0.11564 0.20933 + 48 5PX -0.79298 -0.79600 -1.17649 -0.63748 -0.07185 + 49 5PY -0.44518 -0.45957 -0.63748 -0.44038 -0.04148 + 50 5PZ 0.10948 -0.42491 -0.35880 -0.20715 -0.19479 + 46 47 48 49 50 + (E)--V (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 2.90163 2.90163 3.09388 3.52692 3.52692 + 1 1 N 1S 0.00000 0.00000 -0.12358 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.06039 0.00000 0.00000 + 3 3S 0.00000 0.00000 4.77833 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.14063 0.00000 0.00000 + 5 5PX 0.12773 0.00000 0.00000 0.00000 0.59501 + 6 5PY 0.00000 0.12773 0.00000 -0.59501 0.00000 + 7 5PZ 0.00000 0.00000 -0.45600 0.00000 0.00000 + 8 6PX -0.93317 0.00000 0.00000 0.00000 3.33154 + 9 6PY 0.00000 -0.93317 0.00000 -3.33154 0.00000 + 10 6PZ 0.00000 0.00000 -1.50178 0.00000 0.00000 + 11 7PX -0.01100 0.00000 0.00000 0.00000 0.64318 + 12 7PY 0.00000 -0.01100 0.00000 -0.64318 0.00000 + 13 7PZ 0.00000 0.00000 -0.52118 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.97275 0.00000 0.00000 + 15 8D+1 0.80304 0.00000 0.00000 0.00000 -1.04626 + 16 8D-1 0.00000 0.80304 0.00000 1.04626 0.00000 + 17 8D+2 0.00000 -0.93725 0.00000 1.11695 0.00000 + 18 8D-2 -0.93725 0.00000 0.00000 0.00000 -1.11695 + 19 9D 0 0.00000 0.00000 0.29568 0.00000 0.00000 + 20 9D+1 -0.08885 0.00000 0.00000 0.00000 -0.37042 + 21 9D-1 0.00000 -0.08885 0.00000 0.37042 0.00000 + 22 9D+2 0.00000 0.39586 0.00000 0.16751 0.00000 + 23 9D-2 0.39586 0.00000 0.00000 0.00000 -0.16751 + 24 2 H 1S 0.00000 0.24331 -1.11517 2.08704 0.00000 + 25 2S 0.00000 1.34866 -1.48820 3.57585 0.00000 + 26 3S 0.00000 -0.02809 -0.13517 0.27296 0.00000 + 27 4PX 0.64738 0.00000 0.00000 0.00000 -0.17104 + 28 4PY 0.00000 -0.03766 0.83842 -1.07698 0.00000 + 29 4PZ 0.00000 -0.35244 -0.41473 0.41323 0.00000 + 30 5PX -0.32182 0.00000 0.00000 0.00000 -0.16057 + 31 5PY 0.00000 -0.42000 0.36314 -1.08489 0.00000 + 32 5PZ 0.00000 0.37729 0.10787 0.54016 0.00000 + 33 3 H 1S 0.21072 -0.12166 -1.11517 -1.04352 -1.80743 + 34 2S 1.16797 -0.67433 -1.48820 -1.78793 -3.09678 + 35 3S -0.02432 0.01404 -0.13517 -0.13648 -0.23639 + 36 4PX 0.13360 0.29663 0.72609 0.54041 0.76498 + 37 4PY 0.29663 0.47612 -0.41921 -0.14097 -0.54041 + 38 4PZ -0.30522 0.17622 -0.41473 -0.20662 -0.35787 + 39 5PX -0.39545 0.04251 0.31449 0.53930 0.77352 + 40 5PY 0.04251 -0.34636 -0.18157 -0.15079 -0.53930 + 41 5PZ 0.32675 -0.18865 0.10787 -0.27008 -0.46779 + 42 4 H 1S -0.21072 -0.12166 -1.11517 -1.04352 1.80743 + 43 2S -1.16797 -0.67433 -1.48820 -1.78793 3.09678 + 44 3S 0.02432 0.01404 -0.13517 -0.13648 0.23639 + 45 4PX 0.13360 -0.29663 -0.72609 -0.54041 0.76498 + 46 4PY -0.29663 0.47612 -0.41921 -0.14097 0.54041 + 47 4PZ 0.30522 0.17622 -0.41473 -0.20662 0.35787 + 48 5PX -0.39545 -0.04251 -0.31449 -0.53930 0.77352 + 49 5PY -0.04251 -0.34636 -0.18157 -0.15079 0.53930 + 50 5PZ -0.32675 -0.18865 0.10787 -0.27008 0.46779 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03648 + 2 2S -0.07099 0.18820 + 3 3S -0.08107 0.15057 0.15743 + 4 4S -0.01399 0.02054 0.03008 0.00729 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.20840 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02115 0.04676 0.13900 0.04279 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08321 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02504 0.06067 0.11687 0.03197 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00152 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00287 0.00791 0.01972 0.00583 0.00000 + 14 8D 0 0.00096 -0.00256 -0.00490 -0.00134 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01170 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00777 + 19 9D 0 0.00001 0.00046 -0.00371 -0.00146 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00421 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.01117 + 24 2 H 1S -0.03202 0.06629 0.02172 -0.00440 0.00000 + 25 2S 0.00417 -0.00221 -0.01158 -0.00387 0.00000 + 26 3S 0.00077 -0.00086 -0.00167 -0.00046 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00783 + 28 4PY 0.00631 -0.01192 -0.00477 0.00047 0.00000 + 29 4PZ -0.00313 0.00632 0.00722 0.00149 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00145 + 31 5PY -0.00039 -0.00169 -0.00015 0.00026 0.00000 + 32 5PZ -0.00017 0.00177 0.00420 0.00123 0.00000 + 33 3 H 1S -0.03202 0.06629 0.02172 -0.00440 0.15256 + 34 2S 0.00417 -0.00221 -0.01158 -0.00387 0.07448 + 35 3S 0.00077 -0.00086 -0.00167 -0.00046 0.00367 + 36 4PX 0.00546 -0.01033 -0.00413 0.00041 -0.00676 + 37 4PY -0.00316 0.00596 0.00239 -0.00024 0.00843 + 38 4PZ -0.00313 0.00632 0.00722 0.00149 0.00727 + 39 5PX -0.00034 -0.00147 -0.00013 0.00023 -0.00948 + 40 5PY 0.00020 0.00085 0.00007 -0.00013 0.00464 + 41 5PZ -0.00017 0.00177 0.00420 0.00123 0.00177 + 42 4 H 1S -0.03202 0.06629 0.02172 -0.00440 -0.15256 + 43 2S 0.00417 -0.00221 -0.01158 -0.00387 -0.07448 + 44 3S 0.00077 -0.00086 -0.00167 -0.00046 -0.00367 + 45 4PX -0.00546 0.01033 0.00413 -0.00041 -0.00676 + 46 4PY -0.00316 0.00596 0.00239 -0.00024 -0.00843 + 47 4PZ -0.00313 0.00632 0.00722 0.00149 -0.00727 + 48 5PX 0.00034 0.00147 0.00013 -0.00023 -0.00948 + 49 5PY 0.00020 0.00085 0.00007 -0.00013 -0.00464 + 50 5PZ -0.00017 0.00177 0.00420 0.00123 -0.00177 + 6 7 8 9 10 + 6 5PY 0.20840 + 7 5PZ 0.00000 0.29478 + 8 6PX 0.00000 0.00000 0.03323 + 9 6PY 0.08321 0.00000 0.00000 0.03323 + 10 6PZ 0.00000 0.20556 0.00000 0.00000 0.14770 + 11 7PX 0.00000 0.00000 0.00061 0.00000 0.00000 + 12 7PY 0.00152 0.00000 0.00000 0.00061 0.00000 + 13 7PZ 0.00000 0.03933 0.00000 0.00000 0.02769 + 14 8D 0 0.00000 -0.00858 0.00000 0.00000 -0.00617 + 15 8D+1 0.00000 0.00000 -0.00467 0.00000 0.00000 + 16 8D-1 -0.01170 0.00000 0.00000 -0.00467 0.00000 + 17 8D+2 -0.00777 0.00000 0.00000 -0.00310 0.00000 + 18 8D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 19 9D 0 0.00000 -0.01125 0.00000 0.00000 -0.00750 + 20 9D+1 0.00000 0.00000 0.00168 0.00000 0.00000 + 21 9D-1 0.00421 0.00000 0.00000 0.00168 0.00000 + 22 9D+2 0.01117 0.00000 0.00000 0.00446 0.00000 + 23 9D-2 0.00000 0.00000 0.00446 0.00000 0.00000 + 24 2 H 1S 0.17616 -0.07132 0.00000 0.07034 -0.03769 + 25 2S 0.08601 -0.02772 0.00000 0.03434 -0.01899 + 26 3S 0.00423 -0.00293 0.00000 0.00169 -0.00210 + 27 4PX 0.00000 0.00000 0.00313 0.00000 0.00000 + 28 4PY -0.01163 0.01044 0.00000 -0.00464 0.00518 + 29 4PZ 0.00839 0.00755 0.00000 0.00335 0.00606 + 30 5PX 0.00000 0.00000 -0.00058 0.00000 0.00000 + 31 5PY -0.01216 0.00289 0.00000 -0.00486 0.00168 + 32 5PZ 0.00205 0.00822 0.00000 0.00082 0.00580 + 33 3 H 1S -0.08808 -0.07132 0.06092 -0.03517 -0.03769 + 34 2S -0.04300 -0.02772 0.02974 -0.01717 -0.01899 + 35 3S -0.00212 -0.00293 0.00146 -0.00085 -0.00210 + 36 4PX 0.00843 0.00904 -0.00270 0.00336 0.00448 + 37 4PY 0.00297 -0.00522 0.00336 0.00118 -0.00259 + 38 4PZ -0.00419 0.00755 0.00290 -0.00167 0.00606 + 39 5PX 0.00464 0.00250 -0.00379 0.00185 0.00145 + 40 5PY -0.00413 -0.00144 0.00185 -0.00165 -0.00084 + 41 5PZ -0.00102 0.00822 0.00071 -0.00041 0.00580 + 42 4 H 1S -0.08808 -0.07132 -0.06092 -0.03517 -0.03769 + 43 2S -0.04300 -0.02772 -0.02974 -0.01717 -0.01899 + 44 3S -0.00212 -0.00293 -0.00146 -0.00085 -0.00210 + 45 4PX -0.00843 -0.00904 -0.00270 -0.00336 -0.00448 + 46 4PY 0.00297 -0.00522 -0.00336 0.00118 -0.00259 + 47 4PZ -0.00419 0.00755 -0.00290 -0.00167 0.00606 + 48 5PX -0.00464 -0.00250 -0.00379 -0.00185 -0.00145 + 49 5PY -0.00413 -0.00144 -0.00185 -0.00165 -0.00084 + 50 5PZ -0.00102 0.00822 -0.00071 -0.00041 0.00580 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.00526 + 14 8D 0 0.00000 0.00000 -0.00116 0.00026 + 15 8D+1 -0.00009 0.00000 0.00000 0.00000 0.00066 + 16 8D-1 0.00000 -0.00009 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00006 0.00000 0.00000 0.00000 + 18 8D-2 -0.00006 0.00000 0.00000 0.00000 0.00044 + 19 9D 0 0.00000 0.00000 -0.00148 0.00031 0.00000 + 20 9D+1 0.00003 0.00000 0.00000 0.00000 -0.00024 + 21 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00008 0.00000 0.00000 0.00000 + 23 9D-2 0.00008 0.00000 0.00000 0.00000 -0.00063 + 24 2 H 1S 0.00000 0.00129 -0.00880 0.00156 0.00000 + 25 2S 0.00000 0.00063 -0.00368 0.00079 0.00000 + 26 3S 0.00000 0.00003 -0.00039 0.00009 0.00000 + 27 4PX 0.00006 0.00000 0.00000 0.00000 -0.00044 + 28 4PY 0.00000 -0.00009 0.00127 -0.00021 0.00000 + 29 4PZ 0.00000 0.00006 0.00105 -0.00025 0.00000 + 30 5PX -0.00001 0.00000 0.00000 0.00000 0.00008 + 31 5PY 0.00000 -0.00009 0.00036 -0.00007 0.00000 + 32 5PZ 0.00000 0.00001 0.00110 -0.00024 0.00000 + 33 3 H 1S 0.00112 -0.00064 -0.00880 0.00156 -0.00856 + 34 2S 0.00054 -0.00031 -0.00368 0.00079 -0.00418 + 35 3S 0.00003 -0.00002 -0.00039 0.00009 -0.00021 + 36 4PX -0.00005 0.00006 0.00110 -0.00019 0.00038 + 37 4PY 0.00006 0.00002 -0.00063 0.00011 -0.00047 + 38 4PZ 0.00005 -0.00003 0.00105 -0.00025 -0.00041 + 39 5PX -0.00007 0.00003 0.00032 -0.00006 0.00053 + 40 5PY 0.00003 -0.00003 -0.00018 0.00003 -0.00026 + 41 5PZ 0.00001 -0.00001 0.00110 -0.00024 -0.00010 + 42 4 H 1S -0.00112 -0.00064 -0.00880 0.00156 0.00856 + 43 2S -0.00054 -0.00031 -0.00368 0.00079 0.00418 + 44 3S -0.00003 -0.00002 -0.00039 0.00009 0.00021 + 45 4PX -0.00005 -0.00006 -0.00110 0.00019 0.00038 + 46 4PY -0.00006 0.00002 -0.00063 0.00011 0.00047 + 47 4PZ -0.00005 -0.00003 0.00105 -0.00025 0.00041 + 48 5PX -0.00007 -0.00003 -0.00032 0.00006 0.00053 + 49 5PY -0.00003 -0.00003 -0.00018 0.00003 0.00026 + 50 5PZ -0.00001 -0.00001 0.00110 -0.00024 0.00010 + 16 17 18 19 20 + 16 8D-1 0.00066 + 17 8D+2 0.00044 0.00029 + 18 8D-2 0.00000 0.00000 0.00029 + 19 9D 0 0.00000 0.00000 0.00000 0.00046 + 20 9D+1 0.00000 0.00000 -0.00016 0.00000 0.00008 + 21 9D-1 -0.00024 -0.00016 0.00000 0.00000 0.00000 + 22 9D+2 -0.00063 -0.00042 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00042 0.00000 0.00023 + 24 2 H 1S -0.00989 -0.00657 0.00000 0.00369 0.00000 + 25 2S -0.00483 -0.00321 0.00000 0.00109 0.00000 + 26 3S -0.00024 -0.00016 0.00000 0.00011 0.00000 + 27 4PX 0.00000 0.00000 -0.00029 0.00000 0.00016 + 28 4PY 0.00065 0.00043 0.00000 -0.00057 0.00000 + 29 4PZ -0.00047 -0.00031 0.00000 -0.00022 0.00000 + 30 5PX 0.00000 0.00000 0.00005 0.00000 -0.00003 + 31 5PY 0.00068 0.00045 0.00000 -0.00014 0.00000 + 32 5PZ -0.00012 -0.00008 0.00000 -0.00031 0.00000 + 33 3 H 1S 0.00494 0.00329 -0.00569 0.00369 0.00308 + 34 2S 0.00241 0.00160 -0.00278 0.00109 0.00150 + 35 3S 0.00012 0.00008 -0.00014 0.00011 0.00007 + 36 4PX -0.00047 -0.00031 0.00025 -0.00049 -0.00014 + 37 4PY -0.00017 -0.00011 -0.00031 0.00028 0.00017 + 38 4PZ 0.00024 0.00016 -0.00027 -0.00022 0.00015 + 39 5PX -0.00026 -0.00017 0.00035 -0.00012 -0.00019 + 40 5PY 0.00023 0.00015 -0.00017 0.00007 0.00009 + 41 5PZ 0.00006 0.00004 -0.00007 -0.00031 0.00004 + 42 4 H 1S 0.00494 0.00329 0.00569 0.00369 -0.00308 + 43 2S 0.00241 0.00160 0.00278 0.00109 -0.00150 + 44 3S 0.00012 0.00008 0.00014 0.00011 -0.00007 + 45 4PX 0.00047 0.00031 0.00025 0.00049 -0.00014 + 46 4PY -0.00017 -0.00011 0.00031 0.00028 -0.00017 + 47 4PZ 0.00024 0.00016 0.00027 -0.00022 -0.00015 + 48 5PX 0.00026 0.00017 0.00035 0.00012 -0.00019 + 49 5PY 0.00023 0.00015 0.00017 0.00007 -0.00009 + 50 5PZ 0.00006 0.00004 0.00007 -0.00031 -0.00004 + 21 22 23 24 25 + 21 9D-1 0.00008 + 22 9D+2 0.00023 0.00060 + 23 9D-2 0.00000 0.00000 0.00060 + 24 2 H 1S 0.00356 0.00944 0.00000 0.19954 + 25 2S 0.00174 0.00461 0.00000 0.08032 0.03814 + 26 3S 0.00009 0.00023 0.00000 0.00411 0.00202 + 27 4PX 0.00000 0.00000 0.00042 0.00000 0.00000 + 28 4PY -0.00023 -0.00062 0.00000 -0.01820 -0.00594 + 29 4PZ 0.00017 0.00045 0.00000 0.00747 0.00281 + 30 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 31 5PY -0.00025 -0.00065 0.00000 -0.01190 -0.00532 + 32 5PZ 0.00004 0.00011 0.00000 -0.00006 0.00008 + 33 3 H 1S -0.00178 -0.00472 0.00818 -0.02383 -0.02873 + 34 2S -0.00087 -0.00231 0.00399 -0.02873 -0.01511 + 35 3S -0.00004 -0.00011 0.00020 -0.00125 -0.00060 + 36 4PX 0.00017 0.00045 -0.00036 -0.00013 0.00249 + 37 4PY 0.00006 0.00016 0.00045 0.00669 0.00179 + 38 4PZ -0.00008 -0.00022 0.00039 -0.00317 -0.00238 + 39 5PX 0.00009 0.00025 -0.00051 0.00252 0.00165 + 40 5PY -0.00008 -0.00022 0.00025 -0.00268 -0.00155 + 41 5PZ -0.00002 -0.00005 0.00010 -0.00266 -0.00119 + 42 4 H 1S -0.00178 -0.00472 -0.00818 -0.02383 -0.02873 + 43 2S -0.00087 -0.00231 -0.00399 -0.02873 -0.01511 + 44 3S -0.00004 -0.00011 -0.00020 -0.00125 -0.00060 + 45 4PX -0.00017 -0.00045 -0.00036 0.00013 -0.00249 + 46 4PY 0.00006 0.00016 -0.00045 0.00669 0.00179 + 47 4PZ -0.00008 -0.00022 -0.00039 -0.00317 -0.00238 + 48 5PX -0.00009 -0.00025 -0.00051 -0.00252 -0.00165 + 49 5PY -0.00008 -0.00022 -0.00025 -0.00268 -0.00155 + 50 5PZ -0.00002 -0.00005 -0.00010 -0.00266 -0.00119 + 26 27 28 29 30 + 26 3S 0.00012 + 27 4PX 0.00000 0.00029 + 28 4PY -0.00031 0.00000 0.00204 + 29 4PZ 0.00008 0.00000 -0.00059 0.00068 + 30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00001 + 31 5PY -0.00027 0.00000 0.00094 -0.00048 0.00000 + 32 5PZ -0.00004 0.00000 0.00014 0.00031 0.00000 + 33 3 H 1S -0.00125 0.00573 -0.00346 -0.00317 -0.00106 + 34 2S -0.00060 0.00280 0.00126 -0.00238 -0.00052 + 35 3S -0.00001 0.00014 0.00004 -0.00017 -0.00003 + 36 4PX 0.00011 -0.00025 0.00074 0.00024 0.00005 + 37 4PY 0.00010 0.00032 -0.00086 0.00018 -0.00006 + 38 4PZ -0.00017 0.00027 0.00011 0.00017 -0.00005 + 39 5PX 0.00007 -0.00036 -0.00003 0.00020 0.00007 + 40 5PY -0.00007 0.00017 0.00010 -0.00017 -0.00003 + 41 5PZ -0.00010 0.00007 0.00031 0.00018 -0.00001 + 42 4 H 1S -0.00125 -0.00573 -0.00346 -0.00317 0.00106 + 43 2S -0.00060 -0.00280 0.00126 -0.00238 0.00052 + 44 3S -0.00001 -0.00014 0.00004 -0.00017 0.00003 + 45 4PX -0.00011 -0.00025 -0.00074 -0.00024 0.00005 + 46 4PY 0.00010 -0.00032 -0.00086 0.00018 0.00006 + 47 4PZ -0.00017 -0.00027 0.00011 0.00017 0.00005 + 48 5PX -0.00007 -0.00036 0.00003 -0.00020 0.00007 + 49 5PY -0.00007 -0.00017 0.00010 -0.00017 0.00003 + 50 5PZ -0.00010 -0.00007 0.00031 0.00018 0.00001 + 31 32 33 34 35 + 31 5PY 0.00076 + 32 5PZ -0.00005 0.00025 + 33 3 H 1S 0.00353 -0.00266 0.19954 + 34 2S 0.00221 -0.00119 0.08032 0.03814 + 35 3S 0.00010 -0.00010 0.00411 0.00202 0.00012 + 36 4PX -0.00026 0.00031 -0.01576 -0.00514 -0.00027 + 37 4PY -0.00030 -0.00010 0.00910 0.00297 0.00015 + 38 4PZ 0.00026 0.00018 0.00747 0.00281 0.00008 + 39 5PX -0.00022 0.00011 -0.01030 -0.00461 -0.00024 + 40 5PY 0.00021 -0.00008 0.00595 0.00266 0.00014 + 41 5PZ 0.00013 0.00022 -0.00006 0.00008 -0.00004 + 42 4 H 1S 0.00353 -0.00266 -0.02383 -0.02873 -0.00125 + 43 2S 0.00221 -0.00119 -0.02873 -0.01511 -0.00060 + 44 3S 0.00010 -0.00010 -0.00125 -0.00060 -0.00001 + 45 4PX 0.00026 -0.00031 0.00586 0.00031 0.00003 + 46 4PY -0.00030 -0.00010 -0.00324 -0.00305 -0.00014 + 47 4PZ 0.00026 0.00018 -0.00317 -0.00238 -0.00017 + 48 5PX 0.00022 -0.00011 -0.00358 -0.00217 -0.00010 + 49 5PY 0.00021 -0.00008 -0.00084 -0.00066 -0.00003 + 50 5PZ 0.00013 0.00022 -0.00266 -0.00119 -0.00010 + 36 37 38 39 40 + 36 4PX 0.00161 + 37 4PY -0.00076 0.00073 + 38 4PZ -0.00051 0.00029 0.00068 + 39 5PX 0.00069 -0.00043 -0.00041 0.00058 + 40 5PY -0.00043 0.00019 0.00024 -0.00033 0.00020 + 41 5PZ 0.00012 -0.00007 0.00031 -0.00004 0.00002 + 42 4 H 1S -0.00586 -0.00324 -0.00317 0.00358 -0.00084 + 43 2S -0.00031 -0.00305 -0.00238 0.00217 -0.00066 + 44 3S -0.00003 -0.00014 -0.00017 0.00010 -0.00003 + 45 4PX -0.00117 0.00021 0.00004 -0.00008 0.00013 + 46 4PY -0.00021 0.00005 -0.00029 0.00034 -0.00018 + 47 4PZ -0.00004 -0.00029 0.00017 0.00025 -0.00009 + 48 5PX -0.00008 -0.00034 -0.00025 0.00029 -0.00010 + 49 5PY -0.00013 -0.00018 -0.00009 0.00010 -0.00001 + 50 5PZ 0.00024 -0.00021 0.00018 0.00012 -0.00006 + 41 42 43 44 45 + 41 5PZ 0.00025 + 42 4 H 1S -0.00266 0.19954 + 43 2S -0.00119 0.08032 0.03814 + 44 3S -0.00010 0.00411 0.00202 0.00012 + 45 4PX -0.00024 0.01576 0.00514 0.00027 0.00161 + 46 4PY -0.00021 0.00910 0.00297 0.00015 0.00076 + 47 4PZ 0.00018 0.00747 0.00281 0.00008 0.00051 + 48 5PX -0.00012 0.01030 0.00461 0.00024 0.00069 + 49 5PY -0.00006 0.00595 0.00266 0.00014 0.00043 + 50 5PZ 0.00022 -0.00006 0.00008 -0.00004 -0.00012 + 46 47 48 49 50 + 46 4PY 0.00073 + 47 4PZ 0.00029 0.00068 + 48 5PX 0.00043 0.00041 0.00058 + 49 5PY 0.00019 0.00024 0.00033 0.00020 + 50 5PZ -0.00007 0.00031 0.00004 0.00002 0.00025 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03648 + 2 2S -0.07099 0.18820 + 3 3S -0.08107 0.15057 0.15743 + 4 4S -0.01399 0.02054 0.03008 0.00729 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.20840 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02115 0.04676 0.13900 0.04279 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08321 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02504 0.06067 0.11687 0.03197 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00152 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00287 0.00791 0.01972 0.00583 0.00000 + 14 8D 0 0.00096 -0.00256 -0.00490 -0.00134 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01170 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00777 + 19 9D 0 0.00001 0.00046 -0.00371 -0.00146 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00421 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.01117 + 24 2 H 1S -0.03202 0.06629 0.02172 -0.00440 0.00000 + 25 2S 0.00417 -0.00221 -0.01158 -0.00387 0.00000 + 26 3S 0.00077 -0.00086 -0.00167 -0.00046 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00783 + 28 4PY 0.00631 -0.01192 -0.00477 0.00047 0.00000 + 29 4PZ -0.00313 0.00632 0.00722 0.00149 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00145 + 31 5PY -0.00039 -0.00169 -0.00015 0.00026 0.00000 + 32 5PZ -0.00017 0.00177 0.00420 0.00123 0.00000 + 33 3 H 1S -0.03202 0.06629 0.02172 -0.00440 0.15256 + 34 2S 0.00417 -0.00221 -0.01158 -0.00387 0.07448 + 35 3S 0.00077 -0.00086 -0.00167 -0.00046 0.00367 + 36 4PX 0.00546 -0.01033 -0.00413 0.00041 -0.00676 + 37 4PY -0.00316 0.00596 0.00239 -0.00024 0.00843 + 38 4PZ -0.00313 0.00632 0.00722 0.00149 0.00727 + 39 5PX -0.00034 -0.00147 -0.00013 0.00023 -0.00948 + 40 5PY 0.00020 0.00085 0.00007 -0.00013 0.00464 + 41 5PZ -0.00017 0.00177 0.00420 0.00123 0.00177 + 42 4 H 1S -0.03202 0.06629 0.02172 -0.00440 -0.15256 + 43 2S 0.00417 -0.00221 -0.01158 -0.00387 -0.07448 + 44 3S 0.00077 -0.00086 -0.00167 -0.00046 -0.00367 + 45 4PX -0.00546 0.01033 0.00413 -0.00041 -0.00676 + 46 4PY -0.00316 0.00596 0.00239 -0.00024 -0.00843 + 47 4PZ -0.00313 0.00632 0.00722 0.00149 -0.00727 + 48 5PX 0.00034 0.00147 0.00013 -0.00023 -0.00948 + 49 5PY 0.00020 0.00085 0.00007 -0.00013 -0.00464 + 50 5PZ -0.00017 0.00177 0.00420 0.00123 -0.00177 + 6 7 8 9 10 + 6 5PY 0.20840 + 7 5PZ 0.00000 0.29478 + 8 6PX 0.00000 0.00000 0.03323 + 9 6PY 0.08321 0.00000 0.00000 0.03323 + 10 6PZ 0.00000 0.20556 0.00000 0.00000 0.14770 + 11 7PX 0.00000 0.00000 0.00061 0.00000 0.00000 + 12 7PY 0.00152 0.00000 0.00000 0.00061 0.00000 + 13 7PZ 0.00000 0.03933 0.00000 0.00000 0.02769 + 14 8D 0 0.00000 -0.00858 0.00000 0.00000 -0.00617 + 15 8D+1 0.00000 0.00000 -0.00467 0.00000 0.00000 + 16 8D-1 -0.01170 0.00000 0.00000 -0.00467 0.00000 + 17 8D+2 -0.00777 0.00000 0.00000 -0.00310 0.00000 + 18 8D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 19 9D 0 0.00000 -0.01125 0.00000 0.00000 -0.00750 + 20 9D+1 0.00000 0.00000 0.00168 0.00000 0.00000 + 21 9D-1 0.00421 0.00000 0.00000 0.00168 0.00000 + 22 9D+2 0.01117 0.00000 0.00000 0.00446 0.00000 + 23 9D-2 0.00000 0.00000 0.00446 0.00000 0.00000 + 24 2 H 1S 0.17616 -0.07132 0.00000 0.07034 -0.03769 + 25 2S 0.08601 -0.02772 0.00000 0.03434 -0.01899 + 26 3S 0.00423 -0.00293 0.00000 0.00169 -0.00210 + 27 4PX 0.00000 0.00000 0.00313 0.00000 0.00000 + 28 4PY -0.01163 0.01044 0.00000 -0.00464 0.00518 + 29 4PZ 0.00839 0.00755 0.00000 0.00335 0.00606 + 30 5PX 0.00000 0.00000 -0.00058 0.00000 0.00000 + 31 5PY -0.01216 0.00289 0.00000 -0.00486 0.00168 + 32 5PZ 0.00205 0.00822 0.00000 0.00082 0.00580 + 33 3 H 1S -0.08808 -0.07132 0.06092 -0.03517 -0.03769 + 34 2S -0.04300 -0.02772 0.02974 -0.01717 -0.01899 + 35 3S -0.00212 -0.00293 0.00146 -0.00085 -0.00210 + 36 4PX 0.00843 0.00904 -0.00270 0.00336 0.00448 + 37 4PY 0.00297 -0.00522 0.00336 0.00118 -0.00259 + 38 4PZ -0.00419 0.00755 0.00290 -0.00167 0.00606 + 39 5PX 0.00464 0.00250 -0.00379 0.00185 0.00145 + 40 5PY -0.00413 -0.00144 0.00185 -0.00165 -0.00084 + 41 5PZ -0.00102 0.00822 0.00071 -0.00041 0.00580 + 42 4 H 1S -0.08808 -0.07132 -0.06092 -0.03517 -0.03769 + 43 2S -0.04300 -0.02772 -0.02974 -0.01717 -0.01899 + 44 3S -0.00212 -0.00293 -0.00146 -0.00085 -0.00210 + 45 4PX -0.00843 -0.00904 -0.00270 -0.00336 -0.00448 + 46 4PY 0.00297 -0.00522 -0.00336 0.00118 -0.00259 + 47 4PZ -0.00419 0.00755 -0.00290 -0.00167 0.00606 + 48 5PX -0.00464 -0.00250 -0.00379 -0.00185 -0.00145 + 49 5PY -0.00413 -0.00144 -0.00185 -0.00165 -0.00084 + 50 5PZ -0.00102 0.00822 -0.00071 -0.00041 0.00580 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.00526 + 14 8D 0 0.00000 0.00000 -0.00116 0.00026 + 15 8D+1 -0.00009 0.00000 0.00000 0.00000 0.00066 + 16 8D-1 0.00000 -0.00009 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00006 0.00000 0.00000 0.00000 + 18 8D-2 -0.00006 0.00000 0.00000 0.00000 0.00044 + 19 9D 0 0.00000 0.00000 -0.00148 0.00031 0.00000 + 20 9D+1 0.00003 0.00000 0.00000 0.00000 -0.00024 + 21 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00008 0.00000 0.00000 0.00000 + 23 9D-2 0.00008 0.00000 0.00000 0.00000 -0.00063 + 24 2 H 1S 0.00000 0.00129 -0.00880 0.00156 0.00000 + 25 2S 0.00000 0.00063 -0.00368 0.00079 0.00000 + 26 3S 0.00000 0.00003 -0.00039 0.00009 0.00000 + 27 4PX 0.00006 0.00000 0.00000 0.00000 -0.00044 + 28 4PY 0.00000 -0.00009 0.00127 -0.00021 0.00000 + 29 4PZ 0.00000 0.00006 0.00105 -0.00025 0.00000 + 30 5PX -0.00001 0.00000 0.00000 0.00000 0.00008 + 31 5PY 0.00000 -0.00009 0.00036 -0.00007 0.00000 + 32 5PZ 0.00000 0.00001 0.00110 -0.00024 0.00000 + 33 3 H 1S 0.00112 -0.00064 -0.00880 0.00156 -0.00856 + 34 2S 0.00054 -0.00031 -0.00368 0.00079 -0.00418 + 35 3S 0.00003 -0.00002 -0.00039 0.00009 -0.00021 + 36 4PX -0.00005 0.00006 0.00110 -0.00019 0.00038 + 37 4PY 0.00006 0.00002 -0.00063 0.00011 -0.00047 + 38 4PZ 0.00005 -0.00003 0.00105 -0.00025 -0.00041 + 39 5PX -0.00007 0.00003 0.00032 -0.00006 0.00053 + 40 5PY 0.00003 -0.00003 -0.00018 0.00003 -0.00026 + 41 5PZ 0.00001 -0.00001 0.00110 -0.00024 -0.00010 + 42 4 H 1S -0.00112 -0.00064 -0.00880 0.00156 0.00856 + 43 2S -0.00054 -0.00031 -0.00368 0.00079 0.00418 + 44 3S -0.00003 -0.00002 -0.00039 0.00009 0.00021 + 45 4PX -0.00005 -0.00006 -0.00110 0.00019 0.00038 + 46 4PY -0.00006 0.00002 -0.00063 0.00011 0.00047 + 47 4PZ -0.00005 -0.00003 0.00105 -0.00025 0.00041 + 48 5PX -0.00007 -0.00003 -0.00032 0.00006 0.00053 + 49 5PY -0.00003 -0.00003 -0.00018 0.00003 0.00026 + 50 5PZ -0.00001 -0.00001 0.00110 -0.00024 0.00010 + 16 17 18 19 20 + 16 8D-1 0.00066 + 17 8D+2 0.00044 0.00029 + 18 8D-2 0.00000 0.00000 0.00029 + 19 9D 0 0.00000 0.00000 0.00000 0.00046 + 20 9D+1 0.00000 0.00000 -0.00016 0.00000 0.00008 + 21 9D-1 -0.00024 -0.00016 0.00000 0.00000 0.00000 + 22 9D+2 -0.00063 -0.00042 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00042 0.00000 0.00023 + 24 2 H 1S -0.00989 -0.00657 0.00000 0.00369 0.00000 + 25 2S -0.00483 -0.00321 0.00000 0.00109 0.00000 + 26 3S -0.00024 -0.00016 0.00000 0.00011 0.00000 + 27 4PX 0.00000 0.00000 -0.00029 0.00000 0.00016 + 28 4PY 0.00065 0.00043 0.00000 -0.00057 0.00000 + 29 4PZ -0.00047 -0.00031 0.00000 -0.00022 0.00000 + 30 5PX 0.00000 0.00000 0.00005 0.00000 -0.00003 + 31 5PY 0.00068 0.00045 0.00000 -0.00014 0.00000 + 32 5PZ -0.00012 -0.00008 0.00000 -0.00031 0.00000 + 33 3 H 1S 0.00494 0.00329 -0.00569 0.00369 0.00308 + 34 2S 0.00241 0.00160 -0.00278 0.00109 0.00150 + 35 3S 0.00012 0.00008 -0.00014 0.00011 0.00007 + 36 4PX -0.00047 -0.00031 0.00025 -0.00049 -0.00014 + 37 4PY -0.00017 -0.00011 -0.00031 0.00028 0.00017 + 38 4PZ 0.00024 0.00016 -0.00027 -0.00022 0.00015 + 39 5PX -0.00026 -0.00017 0.00035 -0.00012 -0.00019 + 40 5PY 0.00023 0.00015 -0.00017 0.00007 0.00009 + 41 5PZ 0.00006 0.00004 -0.00007 -0.00031 0.00004 + 42 4 H 1S 0.00494 0.00329 0.00569 0.00369 -0.00308 + 43 2S 0.00241 0.00160 0.00278 0.00109 -0.00150 + 44 3S 0.00012 0.00008 0.00014 0.00011 -0.00007 + 45 4PX 0.00047 0.00031 0.00025 0.00049 -0.00014 + 46 4PY -0.00017 -0.00011 0.00031 0.00028 -0.00017 + 47 4PZ 0.00024 0.00016 0.00027 -0.00022 -0.00015 + 48 5PX 0.00026 0.00017 0.00035 0.00012 -0.00019 + 49 5PY 0.00023 0.00015 0.00017 0.00007 -0.00009 + 50 5PZ 0.00006 0.00004 0.00007 -0.00031 -0.00004 + 21 22 23 24 25 + 21 9D-1 0.00008 + 22 9D+2 0.00023 0.00060 + 23 9D-2 0.00000 0.00000 0.00060 + 24 2 H 1S 0.00356 0.00944 0.00000 0.19954 + 25 2S 0.00174 0.00461 0.00000 0.08032 0.03814 + 26 3S 0.00009 0.00023 0.00000 0.00411 0.00202 + 27 4PX 0.00000 0.00000 0.00042 0.00000 0.00000 + 28 4PY -0.00023 -0.00062 0.00000 -0.01820 -0.00594 + 29 4PZ 0.00017 0.00045 0.00000 0.00747 0.00281 + 30 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 31 5PY -0.00025 -0.00065 0.00000 -0.01190 -0.00532 + 32 5PZ 0.00004 0.00011 0.00000 -0.00006 0.00008 + 33 3 H 1S -0.00178 -0.00472 0.00818 -0.02383 -0.02873 + 34 2S -0.00087 -0.00231 0.00399 -0.02873 -0.01511 + 35 3S -0.00004 -0.00011 0.00020 -0.00125 -0.00060 + 36 4PX 0.00017 0.00045 -0.00036 -0.00013 0.00249 + 37 4PY 0.00006 0.00016 0.00045 0.00669 0.00179 + 38 4PZ -0.00008 -0.00022 0.00039 -0.00317 -0.00238 + 39 5PX 0.00009 0.00025 -0.00051 0.00252 0.00165 + 40 5PY -0.00008 -0.00022 0.00025 -0.00268 -0.00155 + 41 5PZ -0.00002 -0.00005 0.00010 -0.00266 -0.00119 + 42 4 H 1S -0.00178 -0.00472 -0.00818 -0.02383 -0.02873 + 43 2S -0.00087 -0.00231 -0.00399 -0.02873 -0.01511 + 44 3S -0.00004 -0.00011 -0.00020 -0.00125 -0.00060 + 45 4PX -0.00017 -0.00045 -0.00036 0.00013 -0.00249 + 46 4PY 0.00006 0.00016 -0.00045 0.00669 0.00179 + 47 4PZ -0.00008 -0.00022 -0.00039 -0.00317 -0.00238 + 48 5PX -0.00009 -0.00025 -0.00051 -0.00252 -0.00165 + 49 5PY -0.00008 -0.00022 -0.00025 -0.00268 -0.00155 + 50 5PZ -0.00002 -0.00005 -0.00010 -0.00266 -0.00119 + 26 27 28 29 30 + 26 3S 0.00012 + 27 4PX 0.00000 0.00029 + 28 4PY -0.00031 0.00000 0.00204 + 29 4PZ 0.00008 0.00000 -0.00059 0.00068 + 30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00001 + 31 5PY -0.00027 0.00000 0.00094 -0.00048 0.00000 + 32 5PZ -0.00004 0.00000 0.00014 0.00031 0.00000 + 33 3 H 1S -0.00125 0.00573 -0.00346 -0.00317 -0.00106 + 34 2S -0.00060 0.00280 0.00126 -0.00238 -0.00052 + 35 3S -0.00001 0.00014 0.00004 -0.00017 -0.00003 + 36 4PX 0.00011 -0.00025 0.00074 0.00024 0.00005 + 37 4PY 0.00010 0.00032 -0.00086 0.00018 -0.00006 + 38 4PZ -0.00017 0.00027 0.00011 0.00017 -0.00005 + 39 5PX 0.00007 -0.00036 -0.00003 0.00020 0.00007 + 40 5PY -0.00007 0.00017 0.00010 -0.00017 -0.00003 + 41 5PZ -0.00010 0.00007 0.00031 0.00018 -0.00001 + 42 4 H 1S -0.00125 -0.00573 -0.00346 -0.00317 0.00106 + 43 2S -0.00060 -0.00280 0.00126 -0.00238 0.00052 + 44 3S -0.00001 -0.00014 0.00004 -0.00017 0.00003 + 45 4PX -0.00011 -0.00025 -0.00074 -0.00024 0.00005 + 46 4PY 0.00010 -0.00032 -0.00086 0.00018 0.00006 + 47 4PZ -0.00017 -0.00027 0.00011 0.00017 0.00005 + 48 5PX -0.00007 -0.00036 0.00003 -0.00020 0.00007 + 49 5PY -0.00007 -0.00017 0.00010 -0.00017 0.00003 + 50 5PZ -0.00010 -0.00007 0.00031 0.00018 0.00001 + 31 32 33 34 35 + 31 5PY 0.00076 + 32 5PZ -0.00005 0.00025 + 33 3 H 1S 0.00353 -0.00266 0.19954 + 34 2S 0.00221 -0.00119 0.08032 0.03814 + 35 3S 0.00010 -0.00010 0.00411 0.00202 0.00012 + 36 4PX -0.00026 0.00031 -0.01576 -0.00514 -0.00027 + 37 4PY -0.00030 -0.00010 0.00910 0.00297 0.00015 + 38 4PZ 0.00026 0.00018 0.00747 0.00281 0.00008 + 39 5PX -0.00022 0.00011 -0.01030 -0.00461 -0.00024 + 40 5PY 0.00021 -0.00008 0.00595 0.00266 0.00014 + 41 5PZ 0.00013 0.00022 -0.00006 0.00008 -0.00004 + 42 4 H 1S 0.00353 -0.00266 -0.02383 -0.02873 -0.00125 + 43 2S 0.00221 -0.00119 -0.02873 -0.01511 -0.00060 + 44 3S 0.00010 -0.00010 -0.00125 -0.00060 -0.00001 + 45 4PX 0.00026 -0.00031 0.00586 0.00031 0.00003 + 46 4PY -0.00030 -0.00010 -0.00324 -0.00305 -0.00014 + 47 4PZ 0.00026 0.00018 -0.00317 -0.00238 -0.00017 + 48 5PX 0.00022 -0.00011 -0.00358 -0.00217 -0.00010 + 49 5PY 0.00021 -0.00008 -0.00084 -0.00066 -0.00003 + 50 5PZ 0.00013 0.00022 -0.00266 -0.00119 -0.00010 + 36 37 38 39 40 + 36 4PX 0.00161 + 37 4PY -0.00076 0.00073 + 38 4PZ -0.00051 0.00029 0.00068 + 39 5PX 0.00069 -0.00043 -0.00041 0.00058 + 40 5PY -0.00043 0.00019 0.00024 -0.00033 0.00020 + 41 5PZ 0.00012 -0.00007 0.00031 -0.00004 0.00002 + 42 4 H 1S -0.00586 -0.00324 -0.00317 0.00358 -0.00084 + 43 2S -0.00031 -0.00305 -0.00238 0.00217 -0.00066 + 44 3S -0.00003 -0.00014 -0.00017 0.00010 -0.00003 + 45 4PX -0.00117 0.00021 0.00004 -0.00008 0.00013 + 46 4PY -0.00021 0.00005 -0.00029 0.00034 -0.00018 + 47 4PZ -0.00004 -0.00029 0.00017 0.00025 -0.00009 + 48 5PX -0.00008 -0.00034 -0.00025 0.00029 -0.00010 + 49 5PY -0.00013 -0.00018 -0.00009 0.00010 -0.00001 + 50 5PZ 0.00024 -0.00021 0.00018 0.00012 -0.00006 + 41 42 43 44 45 + 41 5PZ 0.00025 + 42 4 H 1S -0.00266 0.19954 + 43 2S -0.00119 0.08032 0.03814 + 44 3S -0.00010 0.00411 0.00202 0.00012 + 45 4PX -0.00024 0.01576 0.00514 0.00027 0.00161 + 46 4PY -0.00021 0.00910 0.00297 0.00015 0.00076 + 47 4PZ 0.00018 0.00747 0.00281 0.00008 0.00051 + 48 5PX -0.00012 0.01030 0.00461 0.00024 0.00069 + 49 5PY -0.00006 0.00595 0.00266 0.00014 0.00043 + 50 5PZ 0.00022 -0.00006 0.00008 -0.00004 -0.00012 + 46 47 48 49 50 + 46 4PY 0.00073 + 47 4PZ 0.00029 0.00068 + 48 5PX 0.00043 0.00041 0.00058 + 49 5PY 0.00019 0.00024 0.00033 0.00020 + 50 5PZ -0.00007 0.00031 0.00004 0.00002 0.00025 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07297 + 2 2S -0.03072 0.37641 + 3 3S -0.02946 0.23947 0.31486 + 4 4S -0.00200 0.01647 0.04471 0.01458 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.41681 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08690 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00044 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00329 0.04216 0.02107 -0.00344 0.00000 + 25 2S 0.00063 -0.00181 -0.01614 -0.00611 0.00000 + 26 3S 0.00006 -0.00038 -0.00156 -0.00077 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00323 + 28 4PY -0.00120 0.00955 0.00282 -0.00007 0.00000 + 29 4PZ -0.00026 0.00218 0.00183 0.00010 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00067 + 31 5PY 0.00008 0.00157 0.00017 -0.00016 0.00000 + 32 5PZ -0.00002 0.00071 0.00205 0.00032 0.00000 + 33 3 H 1S -0.00329 0.04216 0.02107 -0.00344 0.07952 + 34 2S 0.00063 -0.00181 -0.01614 -0.00611 0.01702 + 35 3S 0.00006 -0.00038 -0.00156 -0.00077 0.00012 + 36 4PX -0.00090 0.00716 0.00211 -0.00005 0.00246 + 37 4PY -0.00030 0.00239 0.00070 -0.00002 0.00377 + 38 4PZ -0.00026 0.00218 0.00183 0.00010 0.00280 + 39 5PX 0.00006 0.00118 0.00012 -0.00012 -0.00190 + 40 5PY 0.00002 0.00039 0.00004 -0.00004 0.00070 + 41 5PZ -0.00002 0.00071 0.00205 0.00032 0.00023 + 42 4 H 1S -0.00329 0.04216 0.02107 -0.00344 0.07952 + 43 2S 0.00063 -0.00181 -0.01614 -0.00611 0.01702 + 44 3S 0.00006 -0.00038 -0.00156 -0.00077 0.00012 + 45 4PX -0.00090 0.00716 0.00211 -0.00005 0.00246 + 46 4PY -0.00030 0.00239 0.00070 -0.00002 0.00377 + 47 4PZ -0.00026 0.00218 0.00183 0.00010 0.00280 + 48 5PX 0.00006 0.00118 0.00012 -0.00012 -0.00190 + 49 5PY 0.00002 0.00039 0.00004 -0.00004 0.00070 + 50 5PZ -0.00002 0.00071 0.00205 0.00032 0.00023 + 6 7 8 9 10 + 6 5PY 0.41681 + 7 5PZ 0.00000 0.58955 + 8 6PX 0.00000 0.00000 0.06645 + 9 6PY 0.08690 0.00000 0.00000 0.06645 + 10 6PZ 0.00000 0.21467 0.00000 0.00000 0.29540 + 11 7PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 12 7PY 0.00044 0.00000 0.00000 0.00071 0.00000 + 13 7PZ 0.00000 0.01125 0.00000 0.00000 0.03234 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.10603 0.01845 0.00000 0.07871 0.01813 + 25 2S 0.02269 0.00314 0.00000 0.02857 0.00679 + 26 3S 0.00016 0.00005 0.00000 0.00032 0.00017 + 27 4PX 0.00000 0.00000 0.00219 0.00000 0.00000 + 28 4PY 0.00723 0.00464 0.00000 0.00016 0.00164 + 29 4PZ 0.00373 0.00167 0.00000 0.00106 0.00343 + 30 5PX 0.00000 0.00000 -0.00079 0.00000 0.00000 + 31 5PY -0.00137 0.00044 0.00000 -0.00310 0.00053 + 32 5PZ 0.00031 0.00328 0.00000 0.00026 0.00718 + 33 3 H 1S 0.02651 0.01845 0.05903 0.01968 0.01813 + 34 2S 0.00567 0.00314 0.02143 0.00714 0.00679 + 35 3S 0.00004 0.00005 0.00024 0.00008 0.00017 + 36 4PX 0.00377 0.00348 -0.00041 0.00107 0.00123 + 37 4PY 0.00046 0.00116 0.00107 0.00061 0.00041 + 38 4PZ 0.00093 0.00167 0.00079 0.00026 0.00343 + 39 5PX 0.00070 0.00033 -0.00312 0.00059 0.00040 + 40 5PY -0.00155 0.00011 0.00059 -0.00196 0.00013 + 41 5PZ 0.00008 0.00328 0.00019 0.00006 0.00718 + 42 4 H 1S 0.02651 0.01845 0.05903 0.01968 0.01813 + 43 2S 0.00567 0.00314 0.02143 0.00714 0.00679 + 44 3S 0.00004 0.00005 0.00024 0.00008 0.00017 + 45 4PX 0.00377 0.00348 -0.00041 0.00107 0.00123 + 46 4PY 0.00046 0.00116 0.00107 0.00061 0.00041 + 47 4PZ 0.00093 0.00167 0.00079 0.00026 0.00343 + 48 5PX 0.00070 0.00033 -0.00312 0.00059 0.00040 + 49 5PY -0.00155 0.00011 0.00059 -0.00196 0.00013 + 50 5PZ 0.00008 0.00328 0.00019 0.00006 0.00718 + 11 12 13 14 15 + 11 7PX 0.00002 + 12 7PY 0.00000 0.00002 + 13 7PZ 0.00000 0.00000 0.01053 + 14 8D 0 0.00000 0.00000 0.00000 0.00052 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00131 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00032 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00024 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00073 0.00214 -0.00026 0.00000 + 25 2S 0.00000 0.00056 0.00141 -0.00002 0.00000 + 26 3S 0.00000 0.00002 0.00008 0.00000 0.00000 + 27 4PX 0.00002 0.00000 0.00000 0.00000 0.00014 + 28 4PY 0.00000 -0.00002 0.00006 0.00002 0.00000 + 29 4PZ 0.00000 0.00000 0.00031 0.00013 0.00000 + 30 5PX -0.00001 0.00000 0.00000 0.00000 -0.00001 + 31 5PY 0.00000 -0.00009 0.00005 0.00001 0.00000 + 32 5PZ 0.00000 0.00000 0.00140 0.00003 0.00000 + 33 3 H 1S 0.00055 0.00018 0.00214 -0.00026 0.00294 + 34 2S 0.00042 0.00014 0.00141 -0.00002 0.00020 + 35 3S 0.00001 0.00000 0.00008 0.00000 0.00000 + 36 4PX -0.00001 0.00000 0.00004 0.00002 0.00009 + 37 4PY 0.00000 0.00001 0.00001 0.00001 0.00015 + 38 4PZ 0.00000 0.00000 0.00031 0.00013 -0.00014 + 39 5PX -0.00008 0.00000 0.00004 0.00001 -0.00003 + 40 5PY 0.00000 -0.00004 0.00001 0.00000 0.00001 + 41 5PZ 0.00000 0.00000 0.00140 0.00003 -0.00002 + 42 4 H 1S 0.00055 0.00018 0.00214 -0.00026 0.00294 + 43 2S 0.00042 0.00014 0.00141 -0.00002 0.00020 + 44 3S 0.00001 0.00000 0.00008 0.00000 0.00000 + 45 4PX -0.00001 0.00000 0.00004 0.00002 0.00009 + 46 4PY 0.00000 0.00001 0.00001 0.00001 0.00015 + 47 4PZ 0.00000 0.00000 0.00031 0.00013 -0.00014 + 48 5PX -0.00008 0.00000 0.00004 0.00001 -0.00003 + 49 5PY 0.00000 -0.00004 0.00001 0.00000 0.00001 + 50 5PZ 0.00000 0.00000 0.00140 0.00003 -0.00002 + 16 17 18 19 20 + 16 8D-1 0.00131 + 17 8D+2 0.00000 0.00058 + 18 8D-2 0.00000 0.00000 0.00058 + 19 9D 0 0.00000 0.00000 0.00000 0.00092 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00017 + 21 9D-1 -0.00024 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00043 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.00043 0.00000 0.00000 + 24 2 H 1S 0.00392 0.00303 0.00000 -0.00089 0.00000 + 25 2S 0.00027 0.00021 0.00000 -0.00009 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 -0.00021 0.00000 -0.00006 + 28 4PY 0.00028 0.00006 0.00000 0.00020 0.00000 + 29 4PZ -0.00019 0.00012 0.00000 0.00012 0.00000 + 30 5PX 0.00000 0.00000 0.00001 0.00000 0.00001 + 31 5PY -0.00002 -0.00007 0.00000 0.00006 0.00000 + 32 5PZ -0.00003 0.00000 0.00000 0.00014 0.00000 + 33 3 H 1S 0.00098 0.00076 0.00227 -0.00089 -0.00152 + 34 2S 0.00007 0.00005 0.00015 -0.00009 -0.00027 + 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PX 0.00015 -0.00008 0.00007 0.00015 0.00001 + 37 4PY 0.00002 -0.00006 -0.00008 0.00005 -0.00003 + 38 4PZ -0.00005 0.00003 0.00009 0.00012 0.00009 + 39 5PX 0.00001 -0.00003 -0.00002 0.00004 0.00004 + 40 5PY -0.00002 0.00002 -0.00003 0.00001 -0.00001 + 41 5PZ -0.00001 0.00000 0.00000 0.00014 0.00002 + 42 4 H 1S 0.00098 0.00076 0.00227 -0.00089 -0.00152 + 43 2S 0.00007 0.00005 0.00015 -0.00009 -0.00027 + 44 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 4PX 0.00015 -0.00008 0.00007 0.00015 0.00001 + 46 4PY 0.00002 -0.00006 -0.00008 0.00005 -0.00003 + 47 4PZ -0.00005 0.00003 0.00009 0.00012 0.00009 + 48 5PX 0.00001 -0.00003 -0.00002 0.00004 0.00004 + 49 5PY -0.00002 0.00002 -0.00003 0.00001 -0.00001 + 50 5PZ -0.00001 0.00000 0.00000 0.00014 0.00002 + 21 22 23 24 25 + 21 9D-1 0.00017 + 22 9D+2 0.00000 0.00120 + 23 9D-2 0.00000 0.00000 0.00120 + 24 2 H 1S -0.00202 -0.00624 0.00000 0.39908 + 25 2S -0.00036 -0.00110 0.00000 0.11002 0.07627 + 26 3S 0.00000 0.00000 0.00000 0.00250 0.00286 + 27 4PX 0.00000 0.00000 0.00038 0.00000 0.00000 + 28 4PY -0.00001 0.00026 0.00000 0.00000 0.00000 + 29 4PZ 0.00012 -0.00010 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 31 5PY 0.00004 0.00041 0.00000 0.00000 0.00000 + 32 5PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00051 -0.00156 -0.00468 -0.00437 -0.01576 + 34 2S -0.00009 -0.00027 -0.00082 -0.01576 -0.01707 + 35 3S 0.00000 0.00000 0.00000 -0.00059 -0.00068 + 36 4PX -0.00003 0.00026 0.00003 0.00002 -0.00041 + 37 4PY -0.00002 0.00009 0.00026 0.00141 0.00052 + 38 4PZ 0.00003 -0.00002 -0.00007 0.00000 0.00000 + 39 5PX -0.00001 0.00016 0.00013 -0.00118 -0.00095 + 40 5PY 0.00003 -0.00011 0.00016 -0.00216 -0.00155 + 41 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 + 42 4 H 1S -0.00051 -0.00156 -0.00468 -0.00437 -0.01576 + 43 2S -0.00009 -0.00027 -0.00082 -0.01576 -0.01707 + 44 3S 0.00000 0.00000 0.00000 -0.00059 -0.00068 + 45 4PX -0.00003 0.00026 0.00003 0.00002 -0.00041 + 46 4PY -0.00002 0.00009 0.00026 0.00141 0.00052 + 47 4PZ 0.00003 -0.00002 -0.00007 0.00000 0.00000 + 48 5PX -0.00001 0.00016 0.00013 -0.00118 -0.00095 + 49 5PY 0.00003 -0.00011 0.00016 -0.00216 -0.00155 + 50 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00023 + 27 4PX 0.00000 0.00059 + 28 4PY 0.00000 0.00000 0.00409 + 29 4PZ 0.00000 0.00000 0.00000 0.00135 + 30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00002 + 31 5PY 0.00000 0.00000 0.00088 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000 + 33 3 H 1S -0.00059 0.00070 0.00073 0.00000 -0.00049 + 34 2S -0.00068 0.00046 -0.00036 0.00000 -0.00030 + 35 3S -0.00002 0.00001 0.00000 0.00000 -0.00001 + 36 4PX 0.00000 0.00001 0.00014 0.00000 0.00001 + 37 4PY 0.00001 0.00006 0.00024 0.00000 -0.00002 + 38 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 39 5PX -0.00002 -0.00005 -0.00001 0.00000 0.00005 + 40 5PY -0.00003 0.00005 -0.00002 0.00000 -0.00002 + 41 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000 + 42 4 H 1S -0.00059 0.00070 0.00073 0.00000 -0.00049 + 43 2S -0.00068 0.00046 -0.00036 0.00000 -0.00030 + 44 3S -0.00002 0.00001 0.00000 0.00000 -0.00001 + 45 4PX 0.00000 0.00001 0.00014 0.00000 0.00001 + 46 4PY 0.00001 0.00006 0.00024 0.00000 -0.00002 + 47 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 48 5PX -0.00002 -0.00005 -0.00001 0.00000 0.00005 + 49 5PY -0.00003 0.00005 -0.00002 0.00000 -0.00002 + 50 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000 + 31 32 33 34 35 + 31 5PY 0.00153 + 32 5PZ 0.00000 0.00050 + 33 3 H 1S -0.00285 0.00000 0.39908 + 34 2S -0.00220 0.00000 0.11002 0.07627 + 35 3S -0.00004 0.00000 0.00250 0.00286 0.00023 + 36 4PX -0.00008 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 39 5PX -0.00013 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00023 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00285 0.00000 -0.00437 -0.01576 -0.00059 + 43 2S -0.00220 0.00000 -0.01576 -0.01707 -0.00068 + 44 3S -0.00004 0.00000 -0.00059 -0.00068 -0.00002 + 45 4PX -0.00008 0.00000 0.00143 0.00010 0.00000 + 46 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 + 47 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 48 5PX -0.00013 0.00000 -0.00334 -0.00250 -0.00004 + 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PZ 0.00000 0.00023 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00321 + 37 4PY 0.00000 0.00146 + 38 4PZ 0.00000 0.00000 0.00135 + 39 5PX 0.00065 0.00000 0.00000 0.00115 + 40 5PY 0.00000 0.00018 0.00000 0.00000 0.00040 + 41 5PZ 0.00000 0.00000 0.00029 0.00000 0.00000 + 42 4 H 1S 0.00143 0.00000 0.00000 -0.00334 0.00000 + 43 2S 0.00010 0.00000 0.00000 -0.00250 0.00000 + 44 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 + 45 4PX 0.00045 0.00000 0.00000 0.00003 0.00000 + 46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 + 47 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 48 5PX 0.00003 0.00000 0.00000 -0.00009 0.00000 + 49 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00001 + 50 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 41 42 43 44 45 + 41 5PZ 0.00050 + 42 4 H 1S 0.00000 0.39908 + 43 2S 0.00000 0.11002 0.07627 + 44 3S 0.00000 0.00250 0.00286 0.00023 + 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00321 + 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 0.00000 0.00000 0.00000 0.00065 + 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PZ 0.00023 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 4PY 0.00146 + 47 4PZ 0.00000 0.00135 + 48 5PX 0.00000 0.00000 0.00115 + 49 5PY 0.00018 0.00000 0.00000 0.00040 + 50 5PZ 0.00000 0.00029 0.00000 0.00000 0.00050 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99881 0.99941 0.99941 0.00000 + 2 2S 0.76354 0.38177 0.38177 0.00000 + 3 3S 0.60027 0.30014 0.30014 0.00000 + 4 4S 0.04336 0.02168 0.02168 0.00000 + 5 5PX 0.71613 0.35806 0.35806 0.00000 + 6 5PY 0.71613 0.35806 0.35806 0.00000 + 7 5PZ 0.91047 0.45523 0.45523 0.00000 + 8 6PX 0.31511 0.15755 0.15755 0.00000 + 9 6PY 0.31511 0.15755 0.15755 0.00000 + 10 6PZ 0.65600 0.32800 0.32800 0.00000 + 11 7PX 0.00298 0.00149 0.00149 0.00000 + 12 7PY 0.00298 0.00149 0.00149 0.00000 + 13 7PZ 0.07047 0.03523 0.03523 0.00000 + 14 8D 0 0.00056 0.00028 0.00028 0.00000 + 15 8D+1 0.00761 0.00381 0.00381 0.00000 + 16 8D-1 0.00761 0.00381 0.00381 0.00000 + 17 8D+2 0.00487 0.00243 0.00243 0.00000 + 18 8D-2 0.00487 0.00243 0.00243 0.00000 + 19 9D 0 -0.00016 -0.00008 -0.00008 0.00000 + 20 9D+1 -0.00344 -0.00172 -0.00172 0.00000 + 21 9D-1 -0.00344 -0.00172 -0.00172 0.00000 + 22 9D+2 -0.00894 -0.00447 -0.00447 0.00000 + 23 9D-2 -0.00894 -0.00447 -0.00447 0.00000 + 24 2 H 1S 0.74454 0.37227 0.37227 0.00000 + 25 2S 0.15595 0.07798 0.07798 0.00000 + 26 3S 0.00106 0.00053 0.00053 0.00000 + 27 4PX 0.00871 0.00436 0.00436 0.00000 + 28 4PY 0.03201 0.01600 0.01600 0.00000 + 29 4PZ 0.01602 0.00801 0.00801 0.00000 + 30 5PX -0.00313 -0.00156 -0.00156 0.00000 + 31 5PY -0.00952 -0.00476 -0.00476 0.00000 + 32 5PZ 0.01702 0.00851 0.00851 0.00000 + 33 3 H 1S 0.74454 0.37227 0.37227 0.00000 + 34 2S 0.15595 0.07798 0.07798 0.00000 + 35 3S 0.00106 0.00053 0.00053 0.00000 + 36 4PX 0.02618 0.01309 0.01309 0.00000 + 37 4PY 0.01454 0.00727 0.00727 0.00000 + 38 4PZ 0.01602 0.00801 0.00801 0.00000 + 39 5PX -0.00792 -0.00396 -0.00396 0.00000 + 40 5PY -0.00472 -0.00236 -0.00236 0.00000 + 41 5PZ 0.01702 0.00851 0.00851 0.00000 + 42 4 H 1S 0.74454 0.37227 0.37227 0.00000 + 43 2S 0.15595 0.07798 0.07798 0.00000 + 44 3S 0.00106 0.00053 0.00053 0.00000 + 45 4PX 0.02618 0.01309 0.01309 0.00000 + 46 4PY 0.01454 0.00727 0.00727 0.00000 + 47 4PZ 0.01602 0.00801 0.00801 0.00000 + 48 5PX -0.00792 -0.00396 -0.00396 0.00000 + 49 5PY -0.00472 -0.00236 -0.00236 0.00000 + 50 5PZ 0.01702 0.00851 0.00851 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 N 5.992392 0.373192 0.373192 0.373192 + 2 H 0.373192 0.716644 -0.063580 -0.063580 + 3 H 0.373192 -0.063580 0.716644 -0.063580 + 4 H 0.373192 -0.063580 -0.063580 0.716644 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.111968 0.000000 + 2 H 0.037323 0.000000 + 3 H 0.037323 0.000000 + 4 H 0.037323 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + Electronic spatial extent (au): = 26.8071 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6843 Tot= 1.6843 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.2916 YY= -6.2916 ZZ= -9.2615 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9900 YY= 0.9900 ZZ= -1.9799 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.9232 ZZZ= -1.5100 XYY= 0.0000 + XXY= -0.9232 XXZ= -0.9374 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9374 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.0827 YYYY= -10.0827 ZZZZ= -12.6783 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3468 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.3609 XXZZ= -3.9075 YYZZ= -3.9075 + XXYZ= 0.3468 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.190567219859D+01 E-N=-1.555264734891D+02 KE= 5.606516354841D+01 + Symmetry A' KE= 5.348357404179D+01 + Symmetry A" KE= 2.581589506624D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.554244 22.124523 + 2 (A1)--O -1.143813 1.789417 + 3 (E)--O -0.624715 1.290795 + 4 (E)--O -0.624715 1.290795 + 5 (A1)--O -0.432531 1.537052 + 6 (A1)--V 0.035616 0.098238 + 7 (E)--V 0.059944 0.085550 + 8 (E)--V 0.059944 0.085550 + 9 (A1)--V 0.149640 0.272492 + 10 (A1)--V 0.197255 0.433722 + 11 (E)--V 0.202097 0.254908 + 12 (E)--V 0.202097 0.254908 + 13 (E)--V 0.293139 0.644952 + 14 (E)--V 0.293139 0.644952 + 15 (A1)--V 0.340745 0.505296 + 16 (E)--V 0.342257 0.416503 + 17 (E)--V 0.342257 0.416503 + 18 (A1)--V 0.468530 0.836867 + 19 (A2)--V 0.527640 0.566246 + 20 (E)--V 0.534557 0.663925 + 21 (E)--V 0.534557 0.663925 + 22 (A1)--V 0.615420 1.172497 + 23 (E)--V 0.640373 0.782915 + 24 (E)--V 0.640373 0.782915 + 25 (E)--V 0.707771 1.262525 + 26 (E)--V 0.707771 1.262525 + 27 (A1)--V 0.843687 1.069962 + 28 (E)--V 0.917553 1.108413 + 29 (E)--V 0.917553 1.108413 + 30 (A1)--V 1.139136 2.129766 + 31 (E)--V 1.209823 2.319876 + 32 (E)--V 1.209823 2.319876 + 33 (A1)--V 1.358248 3.107250 + 34 (E)--V 1.808352 2.575595 + 35 (E)--V 1.808352 2.575595 + 36 (A2)--V 1.949753 2.336323 + 37 (E)--V 2.055797 2.455654 + 38 (E)--V 2.055797 2.455654 + 39 (A1)--V 2.103122 2.576682 + 40 (E)--V 2.327721 2.967007 + 41 (E)--V 2.327721 2.967007 + 42 (A1)--V 2.380399 3.574502 + 43 (E)--V 2.406709 3.776922 + 44 (E)--V 2.406709 3.776922 + 45 (A1)--V 2.675328 3.622282 + 46 (E)--V 2.901631 3.662154 + 47 (E)--V 2.901631 3.662154 + 48 (A1)--V 3.093877 4.463543 + 49 (E)--V 3.526919 4.966049 + 50 (E)--V 3.526919 4.966049 + Total kinetic energy from orbitals= 5.606516354841D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:15:19 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H3N1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\N\X,1,1.\H,1,1.01719433,2,113.26166981\H,1,1.01719433,2,113 + .26166981,3,120.,0\H,1,1.01719433,2,113.26166981,3,240.,0\\Version=ES6 + 4L-G09RevD.01\State=1-A1\HF=-56.2050014\MP2=-56.407611\MP3=-56.4200402 + \PUHF=-56.2050014\PMP2-0=-56.407611\MP4SDQ=-56.4222451\CCSD=-56.422422 + \CCSD(T)=-56.4279752\RMSD=3.311e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ + + + TIME GOES, YOU SAY? AH NO! + ALAS, TIME STAYS, WE GO. + -- A. DOBSON (1840-1921) + Job cpu time: 0 days 0 hours 0 minutes 14.6 seconds. + File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:15:19 2019. diff --git a/G09/Small_core/Molecules/avdz/NH3.xyz b/G09/Small_core/Molecules/avdz/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Small_core/Molecules/avdz/NO.inp b/G09/Small_core/Molecules/avdz/NO.inp new file mode 100644 index 0000000..e2f88f1 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Small_core/Molecules/avdz/NO.out b/G09/Small_core/Molecules/avdz/NO.out new file mode 100644 index 0000000..d651100 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NO.out @@ -0,0 +1,2143 @@ + Entering Gaussian System, Link 0=g09 + Input=NO.inp + Output=NO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7490.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7491. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:15:20 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + O 1 r + Variables: + r 1.15123 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 16 + AtmWgt= 14.0030740 15.9949146 + NucSpn= 2 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 0.0000000 + AtZNuc= 7.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 16:15:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.151227 + --------------------------------------------------------------------- + Stoichiometry NO(2) + Framework group C*V[C*(NO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 -0.613988 + 2 8 0 0.000000 0.000000 0.537239 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829 + Leave Link 202 at Fri Apr 5 16:15:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.160268957229 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.160268957229 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.160268957229 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.160268957229 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.160268957229 + 0.2300000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.015235337575 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.015235337575 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.015235337575 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.015235337575 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.015235337575 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.015235337575 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.015235337575 + 0.3320000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 10 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 25.7411581001 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:15:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 2.21D-03 NBF= 22 4 10 10 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 + Leave Link 302 at Fri Apr 5 16:15:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:15:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.61D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -129.216055015697 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + Leave Link 401 at Fri Apr 5 16:15:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456111. + IVT= 26784 IEndB= 26784 NGot= 33554432 MDV= 33213123 + LenX= 33213123 LenY= 33210182 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -129.241984538360 + DIIS: error= 3.63D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -129.241984538360 IErMin= 1 ErrMin= 3.63D-02 + ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-02 BMatP= 5.21D-02 + IDIUse=3 WtCom= 6.37D-01 WtEn= 3.63D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.176 Goal= None Shift= 0.000 + GapD= 0.176 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.91D-03 MaxDP=8.44D-02 OVMax= 8.56D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -129.250565971855 Delta-E= -0.008581433495 Rises=F Damp=T + DIIS: error= 1.94D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -129.250565971855 IErMin= 2 ErrMin= 1.94D-02 + ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 5.21D-02 + IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 + Coeff-Com: -0.891D+00 0.189D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.718D+00 0.172D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=5.05D-03 MaxDP=9.00D-02 DE=-8.58D-03 OVMax= 1.30D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -129.256356229260 Delta-E= -0.005790257405 Rises=F Damp=F + DIIS: error= 1.44D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -129.256356229260 IErMin= 3 ErrMin= 1.44D-02 + ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-03 BMatP= 1.40D-02 + IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 + Coeff-Com: -0.590D+00 0.109D+01 0.498D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.505D+00 0.934D+00 0.571D+00 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=3.19D-03 MaxDP=7.67D-02 DE=-5.79D-03 OVMax= 8.02D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -129.261965442003 Delta-E= -0.005609212743 Rises=F Damp=F + DIIS: error= 2.94D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -129.261965442003 IErMin= 4 ErrMin= 2.94D-03 + ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 4.27D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02 + Coeff-Com: -0.254D+00 0.470D+00 0.156D+00 0.628D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.246D+00 0.456D+00 0.151D+00 0.639D+00 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=7.40D-04 MaxDP=1.66D-02 DE=-5.61D-03 OVMax= 1.56D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -129.262304386390 Delta-E= -0.000338944388 Rises=F Damp=F + DIIS: error= 2.92D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -129.262304386390 IErMin= 5 ErrMin= 2.92D-03 + ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.37D-04 + IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01 + Coeff-Com: -0.965D-01 0.178D+00-0.704D-01 0.260D+00 0.729D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.151D-01 0.278D-01-0.110D-01 0.406D-01 0.958D+00 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=7.51D-04 MaxDP=1.85D-02 DE=-3.39D-04 OVMax= 2.09D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -129.262489126851 Delta-E= -0.000184740460 Rises=F Damp=F + DIIS: error= 8.57D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -129.262489126851 IErMin= 6 ErrMin= 8.57D-04 + ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.37D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03 + Coeff-Com: 0.343D-01-0.669D-01 0.927D-01-0.280D+00 0.192D-01 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.340D-01-0.663D-01 0.919D-01-0.277D+00 0.190D-01 0.120D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=2.37D-04 MaxDP=5.95D-03 DE=-1.85D-04 OVMax= 3.08D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -129.262609861515 Delta-E= -0.000120734664 Rises=F Damp=F + DIIS: error= 5.89D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -129.262609861515 IErMin= 7 ErrMin= 5.89D-04 + ErrMax= 5.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.77D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.89D-03 + Coeff-Com: 0.874D-02-0.162D-01 0.312D-01 0.941D-01-0.330D+00 0.253D+00 + Coeff-Com: 0.959D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.869D-02-0.161D-01 0.311D-01 0.936D-01-0.328D+00 0.252D+00 + Coeff: 0.959D+00 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=9.63D-05 MaxDP=1.76D-03 DE=-1.21D-04 OVMax= 1.53D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -129.262635419415 Delta-E= -0.000025557900 Rises=F Damp=F + DIIS: error= 3.95D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -129.262635419415 IErMin= 8 ErrMin= 3.95D-04 + ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 1.16D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 + Coeff-Com: -0.159D-01 0.305D-01-0.433D-01 0.934D-01 0.705D-01-0.296D+00 + Coeff-Com: -0.113D+01 0.229D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.158D-01 0.304D-01-0.431D-01 0.930D-01 0.702D-01-0.295D+00 + Coeff: -0.113D+01 0.229D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=2.86D-03 DE=-2.56D-05 OVMax= 2.55D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -129.262654555506 Delta-E= -0.000019136091 Rises=F Damp=F + DIIS: error= 1.28D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -129.262654555506 IErMin= 9 ErrMin= 1.28D-04 + ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.71D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 + Coeff-Com: 0.139D-02-0.264D-02 0.139D-01-0.689D-01-0.223D-02 0.102D+00 + Coeff-Com: 0.613D+00-0.157D+01 0.191D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.139D-02-0.263D-02 0.138D-01-0.688D-01-0.223D-02 0.102D+00 + Coeff: 0.612D+00-0.156D+01 0.191D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=6.72D-05 MaxDP=1.47D-03 DE=-1.91D-05 OVMax= 1.42D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -129.262656893513 Delta-E= -0.000002338007 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -129.262656893513 IErMin=10 ErrMin= 4.29D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-08 BMatP= 3.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01 + Coeff-Com: 0.143D+00-0.203D+00-0.104D+00 0.114D+01 + Coeff: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01 + Coeff: 0.143D+00-0.203D+00-0.104D+00 0.114D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=8.63D-06 MaxDP=1.46D-04 DE=-2.34D-06 OVMax= 2.08D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -129.262656972936 Delta-E= -0.000000079423 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -129.262656972936 IErMin=11 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 6.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02 + Coeff-Com: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01 + Coeff: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02 + Coeff: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=4.18D-06 MaxDP=8.66D-05 DE=-7.94D-08 OVMax= 5.19D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -129.262656983416 Delta-E= -0.000000010480 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -129.262656983416 IErMin=12 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 5.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03 + Coeff-Com: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01 + Coeff: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03 + Coeff: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=5.27D-07 MaxDP=9.61D-06 DE=-1.05D-08 OVMax= 8.23D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -129.262656983607 Delta-E= -0.000000000191 Rises=F Damp=F + DIIS: error= 3.94D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -129.262656983607 IErMin=13 ErrMin= 3.94D-07 + ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 5.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03 + Coeff-Com: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03 + Coeff: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00 + Coeff: 0.115D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=2.07D-07 MaxDP=4.57D-06 DE=-1.91D-10 OVMax= 4.25D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -129.262656983619 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.94D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -129.262656983619 IErMin=14 ErrMin= 1.94D-07 + ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 5.96D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04 + Coeff-Com: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01 + Coeff-Com: -0.105D+00 0.112D+01 + Coeff: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04 + Coeff: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01 + Coeff: -0.105D+00 0.112D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=6.63D-08 MaxDP=1.23D-06 DE=-1.22D-11 OVMax= 1.31D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -129.262656983622 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 5.26D-09 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -129.262656983622 IErMin=15 ErrMin= 5.26D-09 + ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-16 BMatP= 8.36D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05 + Coeff-Com: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02 + Coeff-Com: -0.227D-01-0.823D-02 0.103D+01 + Coeff: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05 + Coeff: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02 + Coeff: -0.227D-01-0.823D-02 0.103D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=2.27D-09 MaxDP=5.01D-08 DE=-2.53D-12 OVMax= 4.06D-08 + + SCF Done: E(ROHF) = -129.262656984 A.U. after 15 cycles + NFock= 15 Conv=0.23D-08 -V/T= 2.0021 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.289964506472D+02 PE=-3.565645622810D+02 EE= 7.256429655000D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 16:15:21 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 8 NBE= 7 NFC= 0 NFV= 0 + NROrb= 46 NOA= 8 NOB= 7 NVA= 38 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.10650407D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10685540D+02 + + Singles contribution to E2= -0.4401800662D-02 + Leave Link 801 at Fri Apr 5 16:15:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33343546 + LASXX= 88428 LTotXX= 88428 LenRXX= 88428 + LTotAB= 99521 MaxLAS= 469200 LenRXY= 469200 + NonZer= 497904 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1999420 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33343546 + LASXX= 79410 LTotXX= 79410 LenRXX= 410550 + LTotAB= 60087 MaxLAS= 410550 LenRXY= 60087 + NonZer= 435666 LenScr= 1179648 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1650285 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1309511282D-01 E2= -0.4622816932D-01 + alpha-beta T2 = 0.7773371328D-01 E2= -0.2504516289D+00 + beta-beta T2 = 0.1706588309D-01 E2= -0.4888834782D-01 + ANorm= 0.1053692997D+01 + E2 = -0.3499699467D+00 EUMP2 = -0.12961262693037D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.12926265698D+03 E(PMP2)= -0.12961262693D+03 + Leave Link 804 at Fri Apr 5 16:15:22 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= -0.52348955D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.3444629D-02 conv= 1.00D-05. + RLE energy= -0.3436403032 + E3= 0.69019807D-02 EROMP3= -0.12960572495D+03 + E4(SDQ)= -0.11830056D-01 ROMP4(SDQ)= -0.12961755501D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.34352012 E(Corr)= -129.60617710 + NORM(A)= 0.10512104D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 4.3670001D-01 conv= 1.00D-05. + RLE energy= -0.3421456819 + DE(Corr)= -0.33587455 E(CORR)= -129.59853153 Delta= 7.65D-03 + NORM(A)= 0.10505526D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.4935512D-01 conv= 1.00D-05. + RLE energy= -0.3472839736 + DE(Corr)= -0.33888263 E(CORR)= -129.60153961 Delta=-3.01D-03 + NORM(A)= 0.10535658D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.0855606D-01 conv= 1.00D-05. + RLE energy= -0.3544135750 + DE(Corr)= -0.34404378 E(CORR)= -129.60670076 Delta=-5.16D-03 + NORM(A)= 0.10658203D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1916190D-01 conv= 1.00D-05. + RLE energy= -0.3525665900 + DE(Corr)= -0.35676476 E(CORR)= -129.61942174 Delta=-1.27D-02 + NORM(A)= 0.10615912D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 6.6477582D-03 conv= 1.00D-05. + RLE energy= -0.3524811164 + DE(Corr)= -0.35235351 E(CORR)= -129.61501049 Delta= 4.41D-03 + NORM(A)= 0.10618282D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.1695075D-03 conv= 1.00D-05. + RLE energy= -0.3524701638 + DE(Corr)= -0.35248205 E(CORR)= -129.61513904 Delta=-1.29D-04 + NORM(A)= 0.10618626D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 9.1261680D-04 conv= 1.00D-05. + RLE energy= -0.3524827652 + DE(Corr)= -0.35248673 E(CORR)= -129.61514371 Delta=-4.67D-06 + NORM(A)= 0.10618681D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.7681139D-04 conv= 1.00D-05. + RLE energy= -0.3524807767 + DE(Corr)= -0.35247848 E(CORR)= -129.61513547 Delta= 8.24D-06 + NORM(A)= 0.10618693D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.4953382D-04 conv= 1.00D-05. + RLE energy= -0.3524809726 + DE(Corr)= -0.35248129 E(CORR)= -129.61513827 Delta=-2.81D-06 + NORM(A)= 0.10618683D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 6.2941606D-05 conv= 1.00D-05. + RLE energy= -0.3524811537 + DE(Corr)= -0.35248067 E(CORR)= -129.61513765 Delta= 6.20D-07 + NORM(A)= 0.10618690D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.7641256D-05 conv= 1.00D-05. + RLE energy= -0.3524812572 + DE(Corr)= -0.35248123 E(CORR)= -129.61513821 Delta=-5.61D-07 + NORM(A)= 0.10618691D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.2631828D-05 conv= 1.00D-05. + RLE energy= -0.3524812943 + DE(Corr)= -0.35248120 E(CORR)= -129.61513819 Delta= 2.72D-08 + NORM(A)= 0.10618693D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 6.8676243D-06 conv= 1.00D-05. + RLE energy= -0.3524813364 + DE(Corr)= -0.35248133 E(CORR)= -129.61513831 Delta=-1.23D-07 + NORM(A)= 0.10618694D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.3577033D-06 conv= 1.00D-05. + RLE energy= -0.3524813078 + DE(Corr)= -0.35248131 E(CORR)= -129.61513829 Delta= 1.88D-08 + NORM(A)= 0.10618694D+01 + CI/CC converged in 15 iterations to DelEn= 1.88D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 + Largest amplitude= 8.71D-02 + Time for triples= 24.46 seconds. + T4(CCSD)= -0.15341270D-01 + T5(CCSD)= 0.14632877D-02 + CCSD(T)= -0.12962901627D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:17:17 2019, MaxMem= 33554432 cpu: 31.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (?A) (?A) (SG) (?B) + (?B) (?B) (PI) (PI) (SG) (SG) (?A) (?A) (DLTA) + (DLTA) (?A) (?A) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869 + Alpha occ. eigenvalues -- -0.70360 -0.66039 -0.41297 + Alpha virt. eigenvalues -- 0.06958 0.09957 0.14116 0.15011 0.16336 + Alpha virt. eigenvalues -- 0.22293 0.23850 0.25173 0.38984 0.61590 + Alpha virt. eigenvalues -- 0.62618 0.62837 0.80766 0.81966 0.87308 + Alpha virt. eigenvalues -- 0.91551 0.99964 1.03198 1.07875 1.07884 + Alpha virt. eigenvalues -- 1.20068 1.23258 1.27704 1.53493 1.67240 + Alpha virt. eigenvalues -- 1.69165 2.09855 2.36192 2.36207 2.45895 + Alpha virt. eigenvalues -- 2.47052 2.79744 3.33617 3.52200 3.52215 + Alpha virt. eigenvalues -- 3.81936 3.82245 4.00024 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869 + 1 1 N 1S 0.00013 0.99752 -0.12187 0.15364 0.09287 + 2 2S -0.00022 0.01616 0.26479 -0.36056 -0.20602 + 3 3S 0.01137 -0.00265 0.09150 -0.41098 -0.40730 + 4 4S 0.00262 0.00019 0.01179 -0.05737 -0.02516 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00039 0.00311 0.19610 0.02661 0.46945 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00745 -0.00089 -0.00769 -0.00778 0.18609 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00051 -0.00017 0.00210 -0.00848 0.01074 + 14 8D 0 -0.00050 0.00100 0.03486 -0.00170 0.03625 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00003 0.00025 -0.00114 -0.00063 -0.00092 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00223 -0.00104 -0.01191 -0.01558 0.00092 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00001 -0.00042 -0.00191 -0.00053 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.99736 -0.00025 -0.18082 -0.13318 0.02044 + 25 2S 0.01715 0.00061 0.38007 0.29902 -0.04210 + 26 3S -0.01543 -0.00065 0.38911 0.46828 -0.09760 + 27 4S -0.00348 -0.00004 -0.01628 0.09408 -0.06048 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00205 0.00006 -0.16930 0.32747 -0.39895 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00719 0.00224 -0.08019 0.12928 -0.22701 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00045 -0.00017 0.01547 -0.00969 0.00455 + 37 8D 0 0.00047 -0.00033 0.02011 -0.01732 0.01737 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00017 -0.00003 -0.00054 0.00082 -0.00026 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00177 -0.00166 0.01015 -0.00790 0.01009 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 -0.00001 -0.00002 -0.00103 0.00197 0.00037 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O V V + Eigenvalues -- -0.70360 -0.66039 -0.41297 0.06958 0.09957 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.01002 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.07519 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.83860 + 4 4S 0.00000 0.00000 0.00000 0.00000 5.63725 + 5 5PX 0.30926 0.00000 0.63072 0.00000 0.00000 + 6 5PY 0.00000 0.33965 0.00000 0.39802 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.07570 + 8 6PX 0.11820 0.00000 0.47631 0.00000 0.00000 + 9 6PY 0.00000 0.16605 0.00000 0.40494 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.80504 + 11 7PX -0.00392 0.00000 0.09180 0.00000 0.00000 + 12 7PY 0.00000 0.00742 0.00000 0.86625 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 1.89780 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00887 + 15 8D+1 0.04090 0.00000 -0.00902 0.00000 0.00000 + 16 8D-1 0.00000 0.04687 0.00000 -0.01534 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00048 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.18472 + 20 9D+1 -0.01410 0.00000 0.00041 0.00000 0.00000 + 21 9D-1 0.00000 -0.00460 0.00000 0.00974 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00374 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.03545 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.04405 + 26 3S 0.00000 0.00000 0.00000 0.00000 -0.68286 + 27 4S 0.00000 0.00000 0.00000 0.00000 -5.43241 + 28 5PX 0.55741 0.00000 -0.39876 0.00000 0.00000 + 29 5PY 0.00000 0.50349 0.00000 -0.35762 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.05676 + 31 6PX 0.37134 0.00000 -0.35626 0.00000 0.00000 + 32 6PY 0.00000 0.35057 0.00000 -0.35738 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.47370 + 34 7PX 0.02978 0.00000 -0.10603 0.00000 0.00000 + 35 7PY 0.00000 0.02547 0.00000 -0.59344 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 1.60311 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00398 + 38 8D+1 -0.02439 0.00000 -0.01224 0.00000 0.00000 + 39 8D-1 0.00000 -0.02928 0.00000 -0.01089 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00013 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.13323 + 43 9D+1 -0.03095 0.00000 0.00333 0.00000 0.00000 + 44 9D-1 0.00000 -0.04148 0.00000 0.00288 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00196 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.14116 0.15011 0.16336 0.22293 0.23850 + 1 1 N 1S -0.04666 0.00000 0.00000 -0.03281 0.00000 + 2 2S 0.08668 0.00000 0.00000 0.07593 0.00000 + 3 3S 0.17156 0.00000 0.00000 0.25585 0.00000 + 4 4S -0.38733 0.00000 0.00000 -1.15607 0.00000 + 5 5PX 0.00000 -0.13554 0.00000 0.00000 0.04581 + 6 5PY 0.00000 0.00000 -0.28483 0.00000 0.00000 + 7 5PZ -0.06584 0.00000 0.00000 0.01947 0.00000 + 8 6PX 0.00000 -0.35442 0.00000 0.00000 -0.04833 + 9 6PY 0.00000 0.00000 -0.55536 0.00000 0.00000 + 10 6PZ -0.45257 0.00000 0.00000 -0.42904 0.00000 + 11 7PX 0.00000 1.34718 0.00000 0.00000 -1.60354 + 12 7PY 0.00000 0.00000 0.92143 0.00000 0.00000 + 13 7PZ 1.33122 0.00000 0.00000 -1.37529 0.00000 + 14 8D 0 -0.02625 0.00000 0.00000 0.01317 0.00000 + 15 8D+1 0.00000 -0.01856 0.00000 0.00000 0.00405 + 16 8D-1 0.00000 0.00000 -0.01546 0.00000 0.00000 + 17 8D+2 -0.00015 0.00000 0.00000 -0.00081 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.06444 0.00000 0.00000 -0.23421 0.00000 + 20 9D+1 0.00000 -0.00133 0.00000 0.00000 -0.13282 + 21 9D-1 0.00000 0.00000 -0.01780 0.00000 0.00000 + 22 9D+2 0.00387 0.00000 0.00000 0.00761 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00526 0.00000 0.00000 0.00359 0.00000 + 25 2S -0.06626 0.00000 0.00000 -0.04249 0.00000 + 26 3S 0.32532 0.00000 0.00000 0.45023 0.00000 + 27 4S -0.57390 0.00000 0.00000 1.30006 0.00000 + 28 5PX 0.00000 -0.05002 0.00000 0.00000 -0.15390 + 29 5PY 0.00000 0.00000 0.06134 0.00000 0.00000 + 30 5PZ 0.04397 0.00000 0.00000 -0.04119 0.00000 + 31 6PX 0.00000 -0.01980 0.00000 0.00000 -0.24471 + 32 6PY 0.00000 0.00000 0.08285 0.00000 0.00000 + 33 6PZ -0.15025 0.00000 0.00000 -0.35328 0.00000 + 34 7PX 0.00000 -0.23934 0.00000 0.00000 2.15784 + 35 7PY 0.00000 0.00000 0.22305 0.00000 0.00000 + 36 7PZ -0.21109 0.00000 0.00000 1.48140 0.00000 + 37 8D 0 0.00442 0.00000 0.00000 0.02476 0.00000 + 38 8D+1 0.00000 0.00988 0.00000 0.00000 0.01894 + 39 8D-1 0.00000 0.00000 0.01815 0.00000 0.00000 + 40 8D+2 0.00011 0.00000 0.00000 0.00003 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.03784 0.00000 0.00000 -0.03350 0.00000 + 43 9D+1 0.00000 -0.02228 0.00000 0.00000 -0.08570 + 44 9D-1 0.00000 0.00000 -0.03070 0.00000 0.00000 + 45 9D+2 -0.00068 0.00000 0.00000 0.00164 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.25173 0.38984 0.61590 0.62618 0.62837 + 1 1 N 1S 0.00000 0.03328 0.07887 0.00000 0.01549 + 2 2S 0.00000 0.06255 -0.18374 0.00000 -0.01982 + 3 3S 0.00000 -2.68945 -1.81466 0.00000 -0.45135 + 4 4S 0.00000 -8.22363 -2.18322 0.00000 -0.58761 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.17948 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.03867 -0.30069 0.00000 -0.05110 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.16595 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -1.53031 -1.50537 0.00000 -0.32468 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -1.68681 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -2.68438 -0.15982 0.00000 -0.06705 + 14 8D 0 0.00000 -0.05628 0.01186 0.00000 -0.00107 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00252 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00099 0.00159 0.00000 -0.02134 + 18 8D-2 0.00000 0.00000 0.00000 -0.02128 0.00000 + 19 9D 0 0.00000 -0.49471 0.43598 0.00000 0.09651 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.13877 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.01420 -0.18353 0.00000 0.90927 + 23 9D-2 0.00000 0.00000 0.00000 0.92798 0.00000 + 24 2 O 1S 0.00000 0.06259 -0.06384 0.00000 -0.01119 + 25 2S 0.00000 -0.23366 0.11100 0.00000 0.02124 + 26 3S 0.00000 0.47712 0.74882 0.00000 0.13227 + 27 4S 0.00000 10.66397 3.03946 0.00000 0.83263 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.24622 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 -0.00537 -0.38558 0.00000 -0.07663 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.36320 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 -1.37617 -1.18019 0.00000 -0.25560 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 2.08690 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -2.19606 -0.84821 0.00000 -0.24621 + 37 8D 0 0.00000 -0.01136 -0.01040 0.00000 -0.00193 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.01439 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00044 -0.00211 0.00000 0.01437 + 41 8D-2 0.00000 0.00000 0.00000 0.01449 0.00000 + 42 9D 0 0.00000 0.29155 0.05132 0.00000 0.03061 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.08253 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 -0.00866 -0.02257 0.00000 0.14299 + 46 9D-2 0.00000 0.00000 0.00000 0.14479 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.80766 0.81966 0.87308 0.91551 0.99964 + 1 1 N 1S 0.00000 0.00000 0.08757 0.08166 0.00000 + 2 2S 0.00000 0.00000 -0.28282 -0.14784 0.00000 + 3 3S 0.00000 0.00000 -0.31718 -5.55005 0.00000 + 4 4S 0.00000 0.00000 0.19600 -4.04977 0.00000 + 5 5PX 0.16905 0.00000 0.00000 0.00000 -0.79737 + 6 5PY 0.00000 0.16345 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.40761 0.34442 0.00000 + 8 6PX 0.35719 0.00000 0.00000 0.00000 2.10927 + 9 6PY 0.00000 0.42212 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -1.05739 -5.36435 0.00000 + 11 7PX 0.55062 0.00000 0.00000 0.00000 -0.24191 + 12 7PY 0.00000 0.52016 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.45958 -0.76914 0.00000 + 14 8D 0 0.00000 0.00000 0.03907 -0.05601 0.00000 + 15 8D+1 -0.01493 0.00000 0.00000 0.00000 -0.02347 + 16 8D-1 0.00000 -0.02092 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00095 0.00281 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -1.29760 -1.97031 0.00000 + 20 9D+1 1.56061 0.00000 0.00000 0.00000 0.89304 + 21 9D-1 0.00000 1.57837 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.01722 -0.02276 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 -0.05772 -0.09617 0.00000 + 25 2S 0.00000 0.00000 0.06895 -0.18999 0.00000 + 26 3S 0.00000 0.00000 2.22640 6.01143 0.00000 + 27 4S 0.00000 0.00000 -0.75935 4.95054 0.00000 + 28 5PX -0.12247 0.00000 0.00000 0.00000 -0.25337 + 29 5PY 0.00000 -0.13569 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.07049 0.01410 0.00000 + 31 6PX -1.03440 0.00000 0.00000 0.00000 -0.78675 + 32 6PY 0.00000 -1.09707 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.91460 -3.22297 0.00000 + 34 7PX -0.44273 0.00000 0.00000 0.00000 -0.39739 + 35 7PY 0.00000 -0.41819 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 1.13178 -0.83035 0.00000 + 37 8D 0 0.00000 0.00000 -0.02478 0.02523 0.00000 + 38 8D+1 -0.04003 0.00000 0.00000 0.00000 -0.01438 + 39 8D-1 0.00000 -0.03875 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00040 -0.00181 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.63505 0.78843 0.00000 + 43 9D+1 0.15151 0.00000 0.00000 0.00000 0.75698 + 44 9D-1 0.00000 0.15365 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00527 0.03326 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.03198 1.07875 1.07884 1.20068 1.23258 + 1 1 N 1S 0.00000 0.00000 -0.00308 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.01741 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.11775 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.06154 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.51849 0.00000 + 6 5PY -0.79413 0.00000 0.00000 0.00000 0.63291 + 7 5PZ 0.00000 0.00000 -0.01900 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.14190 0.00000 + 9 6PY 2.09665 0.00000 0.00000 0.00000 0.04839 + 10 6PZ 0.00000 0.00000 0.15157 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.61199 0.00000 + 12 7PY -0.18436 0.00000 0.00000 0.00000 0.61774 + 13 7PZ 0.00000 0.00000 0.00140 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00576 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.05304 0.00000 + 16 8D-1 -0.03298 0.00000 0.00000 0.00000 -0.05233 + 17 8D+2 0.00000 0.00000 0.02515 0.00000 0.00000 + 18 8D-2 0.00000 0.02515 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.04243 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.51099 0.00000 + 21 9D-1 0.93174 0.00000 0.00000 0.00000 0.48288 + 22 9D+2 0.00000 0.00000 -0.71557 0.00000 0.00000 + 23 9D-2 0.00000 -0.71590 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00285 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.01373 0.00000 0.00000 + 26 3S 0.00000 0.00000 -0.17526 0.00000 0.00000 + 27 4S 0.00000 0.00000 -0.06059 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 -0.47862 0.00000 + 29 5PY -0.25813 0.00000 0.00000 0.00000 -0.48174 + 30 5PZ 0.00000 0.00000 -0.00671 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.27970 0.00000 + 32 6PY -0.76629 0.00000 0.00000 0.00000 0.25964 + 33 6PZ 0.00000 0.00000 0.08824 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -0.84612 0.00000 + 35 7PY -0.46332 0.00000 0.00000 0.00000 -0.80472 + 36 7PZ 0.00000 0.00000 0.00196 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00275 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 -0.01838 0.00000 + 39 8D-1 -0.01102 0.00000 0.00000 0.00000 -0.02190 + 40 8D+2 0.00000 0.00000 -0.02502 0.00000 0.00000 + 41 8D-2 0.00000 -0.02506 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00776 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 1.08234 0.00000 + 44 9D-1 0.85769 0.00000 0.00000 0.00000 1.03790 + 45 9D+2 0.00000 0.00000 1.15560 0.00000 0.00000 + 46 9D-2 0.00000 1.15631 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.27704 1.53493 1.67240 1.69165 2.09855 + 1 1 N 1S -0.01443 0.00500 0.00000 0.00000 0.12380 + 2 2S -0.33644 1.07380 0.00000 0.00000 2.10593 + 3 3S 1.69852 -6.79684 0.00000 0.00000 -2.68609 + 4 4S 0.87831 -5.14173 0.00000 0.00000 0.16534 + 5 5PX 0.00000 0.00000 -0.19073 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.19653 0.00000 + 7 5PZ 0.70881 -0.38036 0.00000 0.00000 0.59446 + 8 6PX 0.00000 0.00000 -2.06023 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -2.03182 0.00000 + 10 6PZ 0.14458 -3.20092 0.00000 0.00000 -2.56326 + 11 7PX 0.00000 0.00000 0.05697 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.06211 0.00000 + 13 7PZ 0.42246 -1.63533 0.00000 0.00000 -0.07071 + 14 8D 0 -0.23916 -0.14568 0.00000 0.00000 0.14769 + 15 8D+1 0.00000 0.00000 0.01652 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00296 0.00000 + 17 8D+2 -0.00041 0.00212 0.00000 0.00000 0.02011 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.67675 -0.72869 0.00000 0.00000 -1.54159 + 20 9D+1 0.00000 0.00000 -1.57136 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -1.53963 0.00000 + 22 9D+2 -0.00933 -0.00206 0.00000 0.00000 -0.01181 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.04095 -0.08359 0.00000 0.00000 0.01539 + 25 2S -0.26509 0.39945 0.00000 0.00000 -0.27462 + 26 3S -0.65528 2.91407 0.00000 0.00000 3.42993 + 27 4S -1.46975 7.82031 0.00000 0.00000 -0.58276 + 28 5PX 0.00000 0.00000 -0.84116 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 -0.86439 0.00000 + 30 5PZ 0.62138 0.62566 0.00000 0.00000 -0.25959 + 31 6PX 0.00000 0.00000 2.89679 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 2.87507 0.00000 + 33 6PZ -0.02399 -3.89970 0.00000 0.00000 0.17413 + 34 7PX 0.00000 0.00000 -0.06435 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 -0.07470 0.00000 + 36 7PZ 0.56062 -1.43208 0.00000 0.00000 0.34169 + 37 8D 0 0.08825 0.02242 0.00000 0.00000 0.14880 + 38 8D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00386 0.00000 + 40 8D+2 -0.00047 -0.00051 0.00000 0.00000 0.00329 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.66676 0.78491 0.00000 0.00000 -1.32975 + 43 9D+1 0.00000 0.00000 -1.56835 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -1.55464 0.00000 + 45 9D+2 0.02015 -0.00531 0.00000 0.00000 -0.00217 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 2.36192 2.36207 2.45895 2.47052 2.79744 + 1 1 N 1S 0.00000 -0.00247 0.00000 0.00000 -0.05757 + 2 2S 0.00000 -0.04073 0.00000 0.00000 -0.56854 + 3 3S 0.00000 0.09397 0.00000 0.00000 6.23445 + 4 4S 0.00000 0.01998 0.00000 0.00000 1.91318 + 5 5PX 0.00000 0.00000 0.00000 0.04417 0.00000 + 6 5PY 0.00000 0.00000 0.03466 0.00000 0.00000 + 7 5PZ 0.00000 -0.00818 0.00000 0.00000 0.39561 + 8 6PX 0.00000 0.00000 0.00000 0.82395 0.00000 + 9 6PY 0.00000 0.00000 0.81293 0.00000 0.00000 + 10 6PZ 0.00000 0.07369 0.00000 0.00000 3.92888 + 11 7PX 0.00000 0.00000 0.00000 -0.17150 0.00000 + 12 7PY 0.00000 0.00000 -0.17007 0.00000 0.00000 + 13 7PZ 0.00000 0.00713 0.00000 0.00000 0.22424 + 14 8D 0 0.00000 -0.00033 0.00000 0.00000 1.21889 + 15 8D+1 0.00000 0.00000 0.00000 1.17212 0.00000 + 16 8D-1 0.00000 0.00000 1.17098 0.00000 0.00000 + 17 8D+2 0.00000 1.15767 0.00000 0.00000 -0.00262 + 18 8D-2 1.15786 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.03693 0.00000 0.00000 0.68233 + 20 9D+1 0.00000 0.00000 0.00000 -0.10293 0.00000 + 21 9D-1 0.00000 0.00000 -0.10661 0.00000 0.00000 + 22 9D+2 0.00000 -0.57202 0.00000 0.00000 0.00342 + 23 9D-2 -0.57217 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00002 0.00000 0.00000 0.09447 + 25 2S 0.00000 0.01116 0.00000 0.00000 0.78897 + 26 3S 0.00000 -0.10145 0.00000 0.00000 -5.96506 + 27 4S 0.00000 -0.02317 0.00000 0.00000 -2.84211 + 28 5PX 0.00000 0.00000 0.00000 -0.05462 0.00000 + 29 5PY 0.00000 0.00000 -0.06773 0.00000 0.00000 + 30 5PZ 0.00000 0.00291 0.00000 0.00000 0.51670 + 31 6PX 0.00000 0.00000 0.00000 -0.67459 0.00000 + 32 6PY 0.00000 0.00000 -0.65580 0.00000 0.00000 + 33 6PZ 0.00000 0.02180 0.00000 0.00000 3.05877 + 34 7PX 0.00000 0.00000 0.00000 0.07034 0.00000 + 35 7PY 0.00000 0.00000 0.06772 0.00000 0.00000 + 36 7PZ 0.00000 0.00116 0.00000 0.00000 0.76887 + 37 8D 0 0.00000 -0.00241 0.00000 0.00000 0.18442 + 38 8D+1 0.00000 0.00000 0.00000 -0.25238 0.00000 + 39 8D-1 0.00000 0.00000 -0.25415 0.00000 0.00000 + 40 8D+2 0.00000 0.10701 0.00000 0.00000 0.00247 + 41 8D-2 0.10702 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.01602 0.00000 0.00000 -0.76825 + 43 9D+1 0.00000 0.00000 0.00000 0.89969 0.00000 + 44 9D-1 0.00000 0.00000 0.88938 0.00000 0.00000 + 45 9D+2 0.00000 -0.04478 0.00000 0.00000 -0.00218 + 46 9D-2 -0.04477 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 3.33617 3.52200 3.52215 3.81936 3.82245 + 1 1 N 1S 0.00028 0.00000 0.00023 0.00000 0.00000 + 2 2S 0.22828 0.00000 0.00376 0.00000 0.00000 + 3 3S -9.25786 0.00000 -0.21787 0.00000 0.00000 + 4 4S -3.06002 0.00000 -0.07119 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.05406 + 6 5PY 0.00000 0.00000 0.00000 0.05909 0.00000 + 7 5PZ -0.57296 0.00000 -0.01601 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.71391 + 9 6PY 0.00000 0.00000 0.00000 -0.71100 0.00000 + 10 6PZ -5.82902 0.00000 -0.13824 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.18919 + 12 7PY 0.00000 0.00000 0.00000 -0.18865 0.00000 + 13 7PZ -0.74007 0.00000 -0.01663 0.00000 0.00000 + 14 8D 0 0.40907 0.00000 0.00190 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.50650 + 16 8D-1 0.00000 0.00000 0.00000 0.50817 0.00000 + 17 8D+2 0.00516 0.00000 -0.16608 0.00000 0.00000 + 18 8D-2 0.00000 -0.16614 0.00000 0.00000 0.00000 + 19 9D 0 -1.87428 0.00000 -0.04201 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.66122 + 21 9D-1 0.00000 0.00000 0.00000 -0.65948 0.00000 + 22 9D+2 -0.00550 0.00000 0.24107 0.00000 0.00000 + 23 9D-2 0.00000 0.24115 0.00000 0.00000 0.00000 + 24 2 O 1S -0.12811 0.00000 -0.00336 0.00000 0.00000 + 25 2S -2.64173 0.00000 -0.05721 0.00000 0.00000 + 26 3S 10.40878 0.00000 0.24281 0.00000 0.00000 + 27 4S 4.32553 0.00000 0.10106 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.12932 + 29 5PY 0.00000 0.00000 0.00000 -0.12945 0.00000 + 30 5PZ 0.47848 0.00000 0.00773 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.63518 + 32 6PY 0.00000 0.00000 0.00000 0.63131 0.00000 + 33 6PZ -5.58824 0.00000 -0.13264 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.31607 + 35 7PY 0.00000 0.00000 0.00000 0.31546 0.00000 + 36 7PZ -0.71071 0.00000 -0.01656 0.00000 0.00000 + 37 8D 0 -0.22752 0.00000 0.00105 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 1.23836 + 39 8D-1 0.00000 0.00000 0.00000 1.23789 0.00000 + 40 8D+2 -0.02325 0.00000 1.17660 0.00000 0.00000 + 41 8D-2 0.00000 1.17685 0.00000 0.00000 0.00000 + 42 9D 0 1.50989 0.00000 0.03416 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.95632 + 44 9D-1 0.00000 0.00000 0.00000 -0.95189 0.00000 + 45 9D+2 0.01494 0.00000 -0.67611 0.00000 0.00000 + 46 9D-2 0.00000 -0.67630 0.00000 0.00000 0.00000 + 46 + V + Eigenvalues -- 4.00024 + 1 1 N 1S 0.07970 + 2 2S -0.11862 + 3 3S -3.43417 + 4 4S -0.72769 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ -0.76644 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -2.38603 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -0.16836 + 14 8D 0 -0.68360 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00124 + 18 8D-2 0.00000 + 19 9D 0 -0.54705 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 -0.00182 + 23 9D-2 0.00000 + 24 2 O 1S -0.07896 + 25 2S -0.67350 + 26 3S 4.24635 + 27 4S 1.00086 + 28 5PX 0.00000 + 29 5PY 0.00000 + 30 5PZ -0.29609 + 31 6PX 0.00000 + 32 6PY 0.00000 + 33 6PZ -2.18315 + 34 7PX 0.00000 + 35 7PY 0.00000 + 36 7PZ 0.00916 + 37 8D 0 1.30311 + 38 8D+1 0.00000 + 39 8D-1 0.00000 + 40 8D+2 -0.00548 + 41 8D-2 0.00000 + 42 9D 0 -0.11132 + 43 9D+1 0.00000 + 44 9D-1 0.00000 + 45 9D+2 0.00422 + 46 9D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04213 + 2 2S -0.09068 0.24282 + 3 3S -0.11476 0.25628 0.34331 + 4 4S -0.01239 0.02900 0.03494 0.00407 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.49345 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02689 -0.05434 -0.18420 -0.01103 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.33697 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.01613 -0.03758 -0.07321 -0.00431 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.05668 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00073 0.00140 -0.00069 0.00024 0.00000 + 14 8D 0 -0.00014 0.00239 -0.01088 -0.00040 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00696 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00020 0.00012 0.00053 0.00005 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00190 0.00226 0.00497 0.00074 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00410 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00031 0.00069 0.00096 0.00012 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00335 -0.00429 0.04120 0.00761 0.00000 + 25 2S -0.00368 0.00150 -0.07077 -0.01157 0.00000 + 26 3S 0.01481 -0.04571 -0.11727 -0.01986 0.00000 + 27 4S 0.01078 -0.02577 -0.01556 -0.00408 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.07912 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.03396 -0.08071 0.01239 -0.01075 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.10986 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01079 -0.02104 0.03207 -0.00263 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.05766 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00312 0.00665 0.00355 0.00063 0.00000 + 37 8D 0 -0.00383 0.00798 0.00189 0.00079 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01526 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00014 -0.00039 -0.00028 -0.00005 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00317 0.00343 0.00005 0.00031 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00747 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00044 -0.00106 -0.00105 -0.00013 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.11537 + 7 5PZ 0.00000 0.25956 + 8 6PX 0.00000 0.00000 0.24085 + 9 6PY 0.05640 0.00000 0.00000 0.02757 + 10 6PZ 0.00000 0.08565 0.00000 0.00000 0.03481 + 11 7PX 0.00000 0.00000 0.04326 0.00000 0.00000 + 12 7PY 0.00252 0.00000 0.00000 0.00123 0.00000 + 13 7PZ 0.00000 0.00523 0.00000 0.00000 0.00205 + 14 8D 0 0.00000 0.02381 0.00000 0.00000 0.00649 + 15 8D+1 0.00000 0.00000 0.00054 0.00000 0.00000 + 16 8D-1 0.01592 0.00000 0.00000 0.00778 0.00000 + 17 8D+2 0.00000 -0.00067 0.00000 0.00000 -0.00016 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00232 0.00000 0.00000 0.00040 + 20 9D+1 0.00000 0.00000 -0.00147 0.00000 0.00000 + 21 9D-1 -0.00156 0.00000 0.00000 -0.00076 0.00000 + 22 9D+2 0.00000 -0.00038 0.00000 0.00000 -0.00008 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.02902 0.00000 0.00000 0.01366 + 25 2S 0.00000 0.06273 0.00000 0.00000 -0.01296 + 26 3S 0.00000 0.04294 0.00000 0.00000 -0.02491 + 27 4S 0.00000 -0.02908 0.00000 0.00000 -0.01189 + 28 5PX 0.00000 0.00000 -0.12404 0.00000 0.00000 + 29 5PY 0.17101 0.00000 0.00000 0.08361 0.00000 + 30 5PZ 0.00000 -0.21177 0.00000 0.00000 -0.07550 + 31 6PX 0.00000 0.00000 -0.12580 0.00000 0.00000 + 32 6PY 0.11907 0.00000 0.00000 0.05821 0.00000 + 33 6PZ 0.00000 -0.11884 0.00000 0.00000 -0.04258 + 34 7PX 0.00000 0.00000 -0.04698 0.00000 0.00000 + 35 7PY 0.00865 0.00000 0.00000 0.00423 0.00000 + 36 7PZ 0.00000 0.00491 0.00000 0.00000 0.00081 + 37 8D 0 0.00000 0.01164 0.00000 0.00000 0.00322 + 38 8D+1 0.00000 0.00000 -0.00871 0.00000 0.00000 + 39 8D-1 -0.00995 0.00000 0.00000 -0.00486 0.00000 + 40 8D+2 0.00000 -0.00021 0.00000 0.00000 -0.00005 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00651 0.00000 0.00000 0.00185 + 43 9D+1 0.00000 0.00000 -0.00207 0.00000 0.00000 + 44 9D-1 -0.01409 0.00000 0.00000 -0.00689 0.00000 + 45 9D+2 0.00000 0.00002 0.00000 0.00000 0.00006 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00844 + 12 7PY 0.00000 0.00006 + 13 7PZ 0.00000 0.00000 0.00019 + 14 8D 0 0.00000 0.00000 0.00048 0.00253 + 15 8D+1 -0.00099 0.00000 0.00000 0.00000 0.00175 + 16 8D-1 0.00000 0.00035 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00001 -0.00007 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00012 -0.00036 0.00000 + 20 9D+1 0.00009 0.00000 0.00000 0.00000 -0.00058 + 21 9D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00001 -0.00003 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00148 -0.00583 0.00000 + 25 2S 0.00000 0.00000 -0.00218 0.01121 0.00000 + 26 3S 0.00000 0.00000 -0.00421 0.00924 0.00000 + 27 4S 0.00000 0.00000 -0.00148 -0.00292 0.00000 + 28 5PX -0.03879 0.00000 0.00000 0.00000 0.02639 + 29 5PY 0.00000 0.00374 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00742 -0.02092 0.00000 + 31 6PX -0.03416 0.00000 0.00000 0.00000 0.01840 + 32 6PY 0.00000 0.00260 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00370 -0.01124 0.00000 + 34 7PX -0.00985 0.00000 0.00000 0.00000 0.00217 + 35 7PY 0.00000 0.00019 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00016 0.00072 0.00000 + 37 8D 0 0.00000 0.00000 0.00038 0.00136 0.00000 + 38 8D+1 -0.00103 0.00000 0.00000 0.00000 -0.00089 + 39 8D-1 0.00000 -0.00022 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 -0.00001 -0.00003 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00020 0.00073 0.00000 + 43 9D+1 0.00043 0.00000 0.00000 0.00000 -0.00130 + 44 9D-1 0.00000 -0.00031 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 -0.00001 -0.00003 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00220 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00002 0.00000 0.00039 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020 + 21 9D-1 -0.00022 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00003 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00024 0.00000 0.00648 0.00000 + 25 2S 0.00000 -0.00058 0.00000 -0.00919 0.00000 + 26 3S 0.00000 -0.00065 0.00000 -0.01205 0.00000 + 27 4S 0.00000 0.00002 0.00000 -0.00134 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00802 + 29 5PY 0.02360 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00036 0.00000 -0.00346 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00538 + 32 6PY 0.01643 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00022 0.00000 -0.00125 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00046 + 35 7PY 0.00119 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -0.00002 0.00000 -0.00003 0.00000 + 37 8D 0 0.00000 -0.00003 0.00000 0.00005 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00034 + 39 8D-1 -0.00137 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00002 0.00000 0.00001 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00044 + 44 9D-1 -0.00194 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00002 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00032 0.00000 1.04559 + 25 2S 0.00000 -0.00071 0.00000 -0.09230 0.23593 + 26 3S 0.00000 -0.00101 0.00000 -0.15011 0.29175 + 27 4S 0.00000 -0.00014 0.00000 -0.01429 0.02443 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00232 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 -0.00035 0.00000 -0.02319 0.05033 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00161 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 -0.00009 0.00000 -0.00018 0.01786 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00001 0.00000 -0.00096 0.00280 + 37 8D 0 0.00000 0.00002 0.00000 -0.00050 0.00174 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00013 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00015 0.00005 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00001 0.00000 -0.00234 0.00104 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.00008 0.00018 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.38046 + 27 4S 0.04368 0.01279 + 28 5PX 0.00000 0.00000 0.46971 + 29 5PY 0.00000 0.00000 0.00000 0.25351 + 30 5PZ 0.12644 0.05770 0.00000 0.00000 0.29507 + 31 6PX 0.00000 0.00000 0.34905 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.17651 0.00000 + 33 6PZ 0.05138 0.02717 0.00000 0.00000 0.14646 + 34 7PX 0.00000 0.00000 0.05888 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.01282 0.00000 + 36 7PZ 0.00103 -0.00144 0.00000 0.00000 -0.00761 + 37 8D 0 -0.00199 -0.00301 0.00000 0.00000 -0.01601 + 38 8D+1 0.00000 0.00000 -0.00871 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01474 0.00000 + 40 8D+2 0.00019 0.00010 0.00000 0.00000 0.00046 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00071 -0.00151 0.00000 0.00000 -0.00833 + 43 9D+1 0.00000 0.00000 -0.01858 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.02089 0.00000 + 45 9D+2 0.00049 0.00018 0.00000 0.00000 0.00067 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.26481 + 32 6PY 0.00000 0.12290 + 33 6PZ 0.00000 0.00000 0.07473 + 34 7PX 0.04883 0.00000 0.00000 0.01213 + 35 7PY 0.00000 0.00893 0.00000 0.00000 0.00065 + 36 7PZ 0.00000 0.00000 -0.00352 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00779 0.00000 0.00000 + 38 8D+1 -0.00469 0.00000 0.00000 0.00057 0.00000 + 39 8D-1 0.00000 -0.01027 0.00000 0.00000 -0.00075 + 40 8D+2 0.00000 0.00000 0.00021 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00414 0.00000 0.00000 + 43 9D+1 -0.01268 0.00000 0.00000 -0.00128 0.00000 + 44 9D-1 0.00000 -0.01454 0.00000 0.00000 -0.00106 + 45 9D+2 0.00000 0.00000 0.00025 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00035 + 37 8D 0 0.00056 0.00101 + 38 8D+1 0.00000 0.00000 0.00074 + 39 8D-1 0.00000 0.00000 0.00000 0.00086 + 40 8D+2 -0.00002 -0.00003 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00028 0.00052 0.00000 0.00000 -0.00001 + 43 9D+1 0.00000 0.00000 0.00071 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00121 0.00000 + 45 9D+2 -0.00003 -0.00005 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00027 + 43 9D+1 0.00000 0.00000 0.00097 + 44 9D-1 0.00000 0.00000 0.00000 0.00172 + 45 9D+2 0.00000 -0.00002 0.00000 0.00000 0.00001 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04213 + 2 2S -0.09068 0.24282 + 3 3S -0.11476 0.25628 0.34331 + 4 4S -0.01239 0.02900 0.03494 0.00407 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.09564 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02689 -0.05434 -0.18420 -0.01103 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.03656 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.01613 -0.03758 -0.07321 -0.00431 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00121 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00073 0.00140 -0.00069 0.00024 0.00000 + 14 8D 0 -0.00014 0.00239 -0.01088 -0.00040 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01265 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00020 0.00012 0.00053 0.00005 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00190 0.00226 0.00497 0.00074 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00436 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00031 0.00069 0.00096 0.00012 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00335 -0.00429 0.04120 0.00761 0.00000 + 25 2S -0.00368 0.00150 -0.07077 -0.01157 0.00000 + 26 3S 0.01481 -0.04571 -0.11727 -0.01986 0.00000 + 27 4S 0.01078 -0.02577 -0.01556 -0.00408 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.17238 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.03396 -0.08071 0.01239 -0.01075 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.11484 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01079 -0.02104 0.03207 -0.00263 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00921 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -0.00312 0.00665 0.00355 0.00063 0.00000 + 37 8D 0 -0.00383 0.00798 0.00189 0.00079 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00754 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00014 -0.00039 -0.00028 -0.00005 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00317 0.00343 0.00005 0.00031 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00957 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00044 -0.00106 -0.00105 -0.00013 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.11537 + 7 5PZ 0.00000 0.25956 + 8 6PX 0.00000 0.00000 0.01397 + 9 6PY 0.05640 0.00000 0.00000 0.02757 + 10 6PZ 0.00000 0.08565 0.00000 0.00000 0.03481 + 11 7PX 0.00000 0.00000 -0.00046 0.00000 0.00000 + 12 7PY 0.00252 0.00000 0.00000 0.00123 0.00000 + 13 7PZ 0.00000 0.00523 0.00000 0.00000 0.00205 + 14 8D 0 0.00000 0.02381 0.00000 0.00000 0.00649 + 15 8D+1 0.00000 0.00000 0.00483 0.00000 0.00000 + 16 8D-1 0.01592 0.00000 0.00000 0.00778 0.00000 + 17 8D+2 0.00000 -0.00067 0.00000 0.00000 -0.00016 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00232 0.00000 0.00000 0.00040 + 20 9D+1 0.00000 0.00000 -0.00167 0.00000 0.00000 + 21 9D-1 -0.00156 0.00000 0.00000 -0.00076 0.00000 + 22 9D+2 0.00000 -0.00038 0.00000 0.00000 -0.00008 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.02902 0.00000 0.00000 0.01366 + 25 2S 0.00000 0.06273 0.00000 0.00000 -0.01296 + 26 3S 0.00000 0.04294 0.00000 0.00000 -0.02491 + 27 4S 0.00000 -0.02908 0.00000 0.00000 -0.01189 + 28 5PX 0.00000 0.00000 0.06589 0.00000 0.00000 + 29 5PY 0.17101 0.00000 0.00000 0.08361 0.00000 + 30 5PZ 0.00000 -0.21177 0.00000 0.00000 -0.07550 + 31 6PX 0.00000 0.00000 0.04389 0.00000 0.00000 + 32 6PY 0.11907 0.00000 0.00000 0.05821 0.00000 + 33 6PZ 0.00000 -0.11884 0.00000 0.00000 -0.04258 + 34 7PX 0.00000 0.00000 0.00352 0.00000 0.00000 + 35 7PY 0.00865 0.00000 0.00000 0.00423 0.00000 + 36 7PZ 0.00000 0.00491 0.00000 0.00000 0.00081 + 37 8D 0 0.00000 0.01164 0.00000 0.00000 0.00322 + 38 8D+1 0.00000 0.00000 -0.00288 0.00000 0.00000 + 39 8D-1 -0.00995 0.00000 0.00000 -0.00486 0.00000 + 40 8D+2 0.00000 -0.00021 0.00000 0.00000 -0.00005 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00651 0.00000 0.00000 0.00185 + 43 9D+1 0.00000 0.00000 -0.00366 0.00000 0.00000 + 44 9D-1 -0.01409 0.00000 0.00000 -0.00689 0.00000 + 45 9D+2 0.00000 0.00002 0.00000 0.00000 0.00006 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00002 + 12 7PY 0.00000 0.00006 + 13 7PZ 0.00000 0.00000 0.00019 + 14 8D 0 0.00000 0.00000 0.00048 0.00253 + 15 8D+1 -0.00016 0.00000 0.00000 0.00000 0.00167 + 16 8D-1 0.00000 0.00035 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00001 -0.00007 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00012 -0.00036 0.00000 + 20 9D+1 0.00006 0.00000 0.00000 0.00000 -0.00058 + 21 9D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00001 -0.00003 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00148 -0.00583 0.00000 + 25 2S 0.00000 0.00000 -0.00218 0.01121 0.00000 + 26 3S 0.00000 0.00000 -0.00421 0.00924 0.00000 + 27 4S 0.00000 0.00000 -0.00148 -0.00292 0.00000 + 28 5PX -0.00219 0.00000 0.00000 0.00000 0.02280 + 29 5PY 0.00000 0.00374 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00742 -0.02092 0.00000 + 31 6PX -0.00146 0.00000 0.00000 0.00000 0.01519 + 32 6PY 0.00000 0.00260 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00370 -0.01124 0.00000 + 34 7PX -0.00012 0.00000 0.00000 0.00000 0.00122 + 35 7PY 0.00000 0.00019 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00016 0.00072 0.00000 + 37 8D 0 0.00000 0.00000 0.00038 0.00136 0.00000 + 38 8D+1 0.00010 0.00000 0.00000 0.00000 -0.00100 + 39 8D-1 0.00000 -0.00022 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 -0.00001 -0.00003 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00020 0.00073 0.00000 + 43 9D+1 0.00012 0.00000 0.00000 0.00000 -0.00127 + 44 9D-1 0.00000 -0.00031 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 -0.00001 -0.00003 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00220 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00002 0.00000 0.00039 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020 + 21 9D-1 -0.00022 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00003 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00024 0.00000 0.00648 0.00000 + 25 2S 0.00000 -0.00058 0.00000 -0.00919 0.00000 + 26 3S 0.00000 -0.00065 0.00000 -0.01205 0.00000 + 27 4S 0.00000 0.00002 0.00000 -0.00134 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00786 + 29 5PY 0.02360 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00036 0.00000 -0.00346 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00523 + 32 6PY 0.01643 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00022 0.00000 -0.00125 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00042 + 35 7PY 0.00119 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 -0.00002 0.00000 -0.00003 0.00000 + 37 8D 0 0.00000 -0.00003 0.00000 0.00005 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00034 + 39 8D-1 -0.00137 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00002 0.00000 0.00001 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00044 + 44 9D-1 -0.00194 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00002 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00032 0.00000 1.04559 + 25 2S 0.00000 -0.00071 0.00000 -0.09230 0.23593 + 26 3S 0.00000 -0.00101 0.00000 -0.15011 0.29175 + 27 4S 0.00000 -0.00014 0.00000 -0.01429 0.02443 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00232 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 -0.00035 0.00000 -0.02319 0.05033 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00161 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 -0.00009 0.00000 -0.00018 0.01786 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00001 0.00000 -0.00096 0.00280 + 37 8D 0 0.00000 0.00002 0.00000 -0.00050 0.00174 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00013 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00015 0.00005 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00001 0.00000 -0.00234 0.00104 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.00008 0.00018 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.38046 + 27 4S 0.04368 0.01279 + 28 5PX 0.00000 0.00000 0.31070 + 29 5PY 0.00000 0.00000 0.00000 0.25351 + 30 5PZ 0.12644 0.05770 0.00000 0.00000 0.29507 + 31 6PX 0.00000 0.00000 0.20699 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.17651 0.00000 + 33 6PZ 0.05138 0.02717 0.00000 0.00000 0.14646 + 34 7PX 0.00000 0.00000 0.01660 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.01282 0.00000 + 36 7PZ 0.00103 -0.00144 0.00000 0.00000 -0.00761 + 37 8D 0 -0.00199 -0.00301 0.00000 0.00000 -0.01601 + 38 8D+1 0.00000 0.00000 -0.01359 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.01474 0.00000 + 40 8D+2 0.00019 0.00010 0.00000 0.00000 0.00046 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00071 -0.00151 0.00000 0.00000 -0.00833 + 43 9D+1 0.00000 0.00000 -0.01725 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 -0.02089 0.00000 + 45 9D+2 0.00049 0.00018 0.00000 0.00000 0.00067 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.13789 + 32 6PY 0.00000 0.12290 + 33 6PZ 0.00000 0.00000 0.07473 + 34 7PX 0.01106 0.00000 0.00000 0.00089 + 35 7PY 0.00000 0.00893 0.00000 0.00000 0.00065 + 36 7PZ 0.00000 0.00000 -0.00352 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.00779 0.00000 0.00000 + 38 8D+1 -0.00906 0.00000 0.00000 -0.00073 0.00000 + 39 8D-1 0.00000 -0.01027 0.00000 0.00000 -0.00075 + 40 8D+2 0.00000 0.00000 0.00021 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00414 0.00000 0.00000 + 43 9D+1 -0.01149 0.00000 0.00000 -0.00092 0.00000 + 44 9D-1 0.00000 -0.01454 0.00000 0.00000 -0.00106 + 45 9D+2 0.00000 0.00000 0.00025 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00035 + 37 8D 0 0.00056 0.00101 + 38 8D+1 0.00000 0.00000 0.00059 + 39 8D-1 0.00000 0.00000 0.00000 0.00086 + 40 8D+2 -0.00002 -0.00003 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00028 0.00052 0.00000 0.00000 -0.00001 + 43 9D+1 0.00000 0.00000 0.00075 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00121 0.00000 + 45 9D+2 -0.00003 -0.00005 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00027 + 43 9D+1 0.00000 0.00000 0.00096 + 44 9D-1 0.00000 0.00000 0.00000 0.00172 + 45 9D+2 0.00000 -0.00002 0.00000 0.00000 0.00001 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08426 + 2 2S -0.03925 0.48565 + 3 3S -0.04171 0.40760 0.68662 + 4 4S -0.00177 0.02325 0.05192 0.00814 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.58909 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.19504 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00793 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00012 0.00437 0.00066 0.00000 + 25 2S -0.00006 0.00044 -0.04176 -0.00579 0.00000 + 26 3S 0.00169 -0.02965 -0.12534 -0.02022 0.00000 + 27 4S 0.00128 -0.01727 -0.01939 -0.00684 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00693 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00134 0.03204 -0.00447 0.00101 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00113 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00283 0.02318 -0.03636 0.00117 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00637 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00039 -0.00442 -0.00377 -0.00058 0.00000 + 37 8D 0 -0.00032 0.00351 0.00032 0.00001 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00363 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00111 0.00355 0.00003 0.00003 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00682 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.23073 + 7 5PZ 0.00000 0.51911 + 8 6PX 0.00000 0.00000 0.25482 + 9 6PY 0.05890 0.00000 0.00000 0.05515 + 10 6PZ 0.00000 0.08944 0.00000 0.00000 0.06961 + 11 7PX 0.00000 0.00000 0.02499 0.00000 0.00000 + 12 7PY 0.00072 0.00000 0.00000 0.00144 0.00000 + 13 7PZ 0.00000 0.00150 0.00000 0.00000 0.00240 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00174 0.00000 0.00000 0.00289 + 25 2S 0.00000 0.02783 0.00000 0.00000 -0.01275 + 26 3S 0.00000 0.02306 0.00000 0.00000 -0.03165 + 27 4S 0.00000 -0.00520 0.00000 0.00000 -0.00810 + 28 5PX 0.00000 0.00000 -0.01013 0.00000 0.00000 + 29 5PY 0.02542 0.00000 0.00000 0.02914 0.00000 + 30 5PZ 0.00000 0.11418 0.00000 0.00000 0.01937 + 31 6PX 0.00000 0.00000 -0.04526 0.00000 0.00000 + 32 6PY 0.05420 0.00000 0.00000 0.06433 0.00000 + 33 6PZ 0.00000 0.05322 0.00000 0.00000 0.00720 + 34 7PX 0.00000 0.00000 -0.02280 0.00000 0.00000 + 35 7PY 0.00227 0.00000 0.00000 0.00444 0.00000 + 36 7PZ 0.00000 0.00052 0.00000 0.00000 0.00043 + 37 8D 0 0.00000 0.00612 0.00000 0.00000 -0.00013 + 38 8D+1 0.00000 0.00000 0.00160 0.00000 0.00000 + 39 8D-1 0.00317 0.00000 0.00000 0.00134 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00090 0.00000 0.00000 -0.00081 + 43 9D+1 0.00000 0.00000 0.00289 0.00000 0.00000 + 44 9D-1 0.01128 0.00000 0.00000 0.00696 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00846 + 12 7PY 0.00000 0.00011 + 13 7PZ 0.00000 0.00000 0.00038 + 14 8D 0 0.00000 0.00000 0.00000 0.00507 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00343 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00037 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00060 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00013 -0.00091 0.00000 + 25 2S 0.00000 0.00000 -0.00103 0.00732 0.00000 + 26 3S 0.00000 0.00000 -0.00362 0.00354 0.00000 + 27 4S 0.00000 0.00000 -0.00150 -0.00012 0.00000 + 28 5PX -0.00332 0.00000 0.00000 0.00000 0.01014 + 29 5PY 0.00000 0.00061 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00059 0.01281 0.00000 + 31 6PX -0.01392 0.00000 0.00000 0.00000 0.00883 + 32 6PY 0.00000 0.00203 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 -0.00162 -0.00017 0.00000 + 34 7PX -0.00851 0.00000 0.00000 0.00000 0.00016 + 35 7PY 0.00000 0.00032 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00020 0.00005 0.00000 + 37 8D 0 0.00000 0.00000 -0.00001 0.00049 0.00000 + 38 8D+1 0.00002 0.00000 0.00000 0.00000 0.00064 + 39 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -0.00004 -0.00011 0.00000 + 43 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00073 + 44 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00439 + 17 8D+2 0.00000 0.00001 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00078 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00040 + 21 9D-1 -0.00022 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00162 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00881 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.01039 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00027 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00483 + 29 5PY 0.00973 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00660 + 32 6PY 0.00864 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00073 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00021 + 35 7PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 + 39 8D-1 0.00094 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00012 + 44 9D-1 0.00111 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00004 + 22 9D+2 0.00000 0.00001 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 2.09117 + 25 2S 0.00000 0.00000 0.00000 -0.04157 0.47185 + 26 3S 0.00000 0.00000 0.00000 -0.05518 0.46227 + 27 4S 0.00000 0.00000 0.00000 -0.00200 0.01896 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00141 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00201 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00006 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00005 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.76091 + 27 4S 0.06374 0.02557 + 28 5PX 0.00000 0.00000 0.78041 + 29 5PY 0.00000 0.00000 0.00000 0.50701 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.59013 + 31 6PX 0.00000 0.00000 0.27872 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.17696 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.14683 + 34 7PX 0.00000 0.00000 0.00987 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00335 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00199 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.40270 + 32 6PY 0.00000 0.24579 + 33 6PZ 0.00000 0.00000 0.14947 + 34 7PX 0.03418 0.00000 0.00000 0.01301 + 35 7PY 0.00000 0.01019 0.00000 0.00000 0.00130 + 36 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00071 + 37 8D 0 0.00000 0.00201 + 38 8D+1 0.00000 0.00000 0.00134 + 39 8D-1 0.00000 0.00000 0.00000 0.00171 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00053 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00076 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00125 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00055 + 43 9D+1 0.00000 0.00000 0.00193 + 44 9D-1 0.00000 0.00000 0.00000 0.00344 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99924 0.99962 0.99962 0.00000 + 2 2S 0.88852 0.44426 0.44426 0.00000 + 3 3S 0.87807 0.43903 0.43903 0.00000 + 4 4S 0.05100 0.02550 0.02550 0.00000 + 5 5PX 0.80420 0.64445 0.15975 0.48471 + 6 5PY 0.38669 0.19335 0.19335 0.00000 + 7 5PZ 0.82893 0.41447 0.41447 0.00000 + 8 6PX 0.40116 0.32854 0.07262 0.25592 + 9 6PY 0.22170 0.11085 0.11085 0.00000 + 10 6PZ 0.13791 0.06895 0.06895 0.00000 + 11 7PX 0.01559 0.01688 -0.00129 0.01817 + 12 7PY 0.00531 0.00266 0.00266 0.00000 + 13 7PZ -0.00381 -0.00190 -0.00190 0.00000 + 14 8D 0 0.02761 0.01381 0.01381 0.00000 + 15 8D+1 0.02334 0.01251 0.01083 0.00168 + 16 8D-1 0.02471 0.01235 0.01235 0.00000 + 17 8D+2 0.00001 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01841 -0.00920 -0.00920 0.00000 + 20 9D+1 -0.01205 -0.00610 -0.00595 -0.00015 + 21 9D-1 -0.00374 -0.00187 -0.00187 0.00000 + 22 9D+2 0.00001 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 1.99932 0.99966 0.99966 0.00000 + 25 2S 0.87691 0.43845 0.43845 0.00000 + 26 3S 1.03916 0.51958 0.51958 0.00000 + 27 4S 0.04886 0.02443 0.02443 0.00000 + 28 5PX 1.06779 0.62473 0.44306 0.18168 + 29 5PY 0.75081 0.37540 0.37540 0.00000 + 30 5PZ 0.90776 0.45388 0.45388 0.00000 + 31 6PX 0.65979 0.36127 0.29852 0.06276 + 32 6PY 0.56014 0.28007 0.28007 0.00000 + 33 6PZ 0.33535 0.16767 0.16767 0.00000 + 34 7PX 0.01934 0.00705 0.01228 -0.00523 + 35 7PY 0.02193 0.01096 0.01096 0.00000 + 36 7PZ -0.01249 -0.00624 -0.00624 0.00000 + 37 8D 0 0.01253 0.00627 0.00627 0.00000 + 38 8D+1 0.00791 0.00503 0.00288 0.00215 + 39 8D-1 0.00839 0.00419 0.00419 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00351 0.00176 0.00176 0.00000 + 43 9D+1 0.01294 0.00563 0.00731 -0.00168 + 44 9D-1 0.02406 0.01203 0.01203 0.00000 + 45 9D+2 0.00001 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.568695 0.087290 + 2 O 0.087290 8.256725 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 1.014540 -0.254210 + 2 O -0.254210 0.493879 + Mulliken charges and spin densities: + 1 2 + 1 N 0.344015 0.760330 + 2 O -0.344015 0.239670 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.344015 0.760330 + 2 O -0.344015 0.239670 + Electronic spatial extent (au): = 41.3580 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2928 Tot= 0.2928 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.7965 YY= -9.7539 ZZ= -11.3119 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1758 YY= 0.8669 ZZ= -0.6911 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4855 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.6230 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.2692 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.8831 YYYY= -7.5772 ZZZZ= -30.7897 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.7434 XXZZ= -7.0381 YYZZ= -5.9795 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.574115810010D+01 E-N=-3.565645624288D+02 KE= 1.289964506472D+02 + Symmetry A1 KE= 1.183892064736D+02 + Symmetry A2 KE= 1.470121137952D-36 + Symmetry B1 KE= 6.682472804163D+00 + Symmetry B2 KE= 3.924771369494D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.713096 29.204062 + 2 O -15.748104 22.139681 + 3 O -1.622559 2.819612 + 4 O -0.968456 2.796262 + 5 O -0.778692 2.234987 + 6 O -0.703597 2.130397 + 7 O -0.660387 1.962386 + 8 O -0.412973 2.421679 + 9 V 0.069585 1.480364 + 10 V 0.099568 0.210098 + 11 V 0.141164 0.281389 + 12 V 0.150105 0.253675 + 13 V 0.163356 0.557200 + 14 V 0.222930 0.305826 + 15 V 0.238498 0.373871 + 16 V 0.251733 0.712198 + 17 V 0.389838 0.782060 + 18 V 0.615900 2.195522 + 19 V 0.626180 0.803509 + 20 V 0.628368 0.850736 + 21 V 0.807659 1.086724 + 22 V 0.819665 1.107529 + 23 V 0.873082 2.034886 + 24 V 0.915514 1.705804 + 25 V 0.999642 2.390451 + 26 V 1.031977 2.442047 + 27 V 1.078745 1.275959 + 28 V 1.078842 1.277281 + 29 V 1.200682 2.389754 + 30 V 1.232580 2.667915 + 31 V 1.277036 3.629567 + 32 V 1.534933 3.603562 + 33 V 1.672401 3.414386 + 34 V 1.691651 3.520920 + 35 V 2.098548 3.370360 + 36 V 2.361920 3.281399 + 37 V 2.362069 3.281435 + 38 V 2.458946 3.429419 + 39 V 2.470524 3.421106 + 40 V 2.797440 4.362613 + 41 V 3.336171 5.671758 + 42 V 3.521998 4.831287 + 43 V 3.522148 4.831603 + 44 V 3.819361 5.219230 + 45 V 3.822454 5.217163 + 46 V 4.000244 6.166786 + Total kinetic energy from orbitals= 1.314181300965D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.947884 -0.986726 -0.961158 + 2 Atom 1.193056 -0.646331 -0.546725 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.9867 -38.056 -13.579 -12.694 0.0000 1.0000 0.0000 + 1 N(14) Bbb -0.9612 -37.070 -13.227 -12.365 0.0000 0.0000 1.0000 + Bcc 1.9479 75.126 26.807 25.059 1.0000 0.0000 0.0000 + + Baa -0.6463 46.768 16.688 15.600 0.0000 1.0000 0.0000 + 2 O(17) Bbb -0.5467 39.561 14.116 13.196 0.0000 0.0000 1.0000 + Bcc 1.1931 -86.329 -30.804 -28.796 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:17:18 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\N1O1(2)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,2\N\O,1,1.15122729\\Version=ES64L-G09RevD.01\HF=-129.26265 + 7\MP2=-129.6126269\MP3=-129.6057249\PUHF=-129.262657\PMP2-0=-129.61262 + 69\MP4SDQ=-129.617555\CCSD=-129.6151383\CCSD(T)=-129.6290163\RMSD=2.26 + 9e-09\PG=C*V [C*(N1O1)]\\@ + + + THE CAUTIOUS SELDOM ERR...CONFUCIUS + Job cpu time: 0 days 0 hours 0 minutes 33.7 seconds. + File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:17:18 2019. diff --git a/G09/Small_core/Molecules/avdz/NO.xyz b/G09/Small_core/Molecules/avdz/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Small_core/Molecules/avdz/Na2.inp b/G09/Small_core/Molecules/avdz/Na2.inp new file mode 100644 index 0000000..9cc6216 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Na2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Small_core/Molecules/avdz/Na2.out b/G09/Small_core/Molecules/avdz/Na2.out new file mode 100644 index 0000000..34a01a4 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Na2.out @@ -0,0 +1,2508 @@ + Entering Gaussian System, Link 0=g09 + Input=Na2.inp + Output=Na2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7499.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7500. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:17:18 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Na 1 R + Variables: + R 3.01496 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 23 + AtmWgt= 22.9897697 22.9897697 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 10.4000000 + NMagM= 2.2175200 2.2175200 + AtZNuc= 11.0000000 11.0000000 + Leave Link 101 at Fri Apr 5 16:17:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 11 0 0.000000 0.000000 3.014958 + --------------------------------------------------------------------- + Stoichiometry Na2 + Framework group D*H[C*(Na.Na)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 1.507479 + 2 11 0 0.000000 0.000000 -1.507479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 + Leave Link 202 at Fri Apr 5 16:17:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 + 0.7245400000D-02 0.1000000000D+01 + Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022 + 0.6157530000D-02 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022 + 0.4674443000D-01 0.1000000000D+01 + Atom Na2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.848722839022 + 0.7245400000D-02 0.1000000000D+01 + Atom Na2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.848722839022 + 0.6157530000D-02 0.1000000000D+01 + Atom Na2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + Atom Na2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.848722839022 + 0.4674443000D-01 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 21.2375873045 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:17:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 7.00D-04 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Fri Apr 5 16:17:19 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:17:19 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -323.299788777604 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) + (DLTG) (SGG) (PIU) (PIU) (SGG) (PIU) (PIU) (DLTU) + (DLTU) (PIG) (PIG) (SGU) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 16:17:19 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2012049. + IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993 + LenX= 33222993 LenY= 33219188 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -323.692548114972 + DIIS: error= 1.35D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.692548114972 IErMin= 1 ErrMin= 1.35D-02 + ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-03 BMatP= 9.30D-03 + IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.183 Goal= None Shift= 0.000 + GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.15D-03 MaxDP=9.98D-02 OVMax= 6.34D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -323.697770439659 Delta-E= -0.005222324687 Rises=F Damp=T + DIIS: error= 7.00D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.697770439659 IErMin= 2 ErrMin= 7.00D-03 + ErrMax= 7.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 9.30D-03 + IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 + Coeff-Com: -0.113D+01 0.213D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.105D+01 0.205D+01 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.04D-03 MaxDP=5.46D-02 DE=-5.22D-03 OVMax= 2.56D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -323.704208205876 Delta-E= -0.006437766218 Rises=F Damp=F + DIIS: error= 6.02D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.704208205876 IErMin= 3 ErrMin= 6.02D-04 + ErrMax= 6.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 2.66D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03 + Coeff-Com: 0.379D+00-0.737D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.377D+00-0.732D+00 0.136D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=2.71D-04 MaxDP=4.37D-03 DE=-6.44D-03 OVMax= 1.17D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -323.704267099191 Delta-E= -0.000058893315 Rises=F Damp=F + DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.704267099191 IErMin= 4 ErrMin= 1.19D-04 + ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 6.28D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 + Coeff-Com: -0.564D-01 0.111D+00-0.314D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.563D-01 0.111D+00-0.313D+00 0.126D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=4.72D-05 MaxDP=7.22D-04 DE=-5.89D-05 OVMax= 2.10D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -323.704268781725 Delta-E= -0.000001682534 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.704268781725 IErMin= 5 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D-01-0.456D-01 0.136D+00-0.613D+00 0.150D+01 + Coeff: 0.231D-01-0.456D-01 0.136D+00-0.613D+00 0.150D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=1.46D-05 MaxDP=1.43D-04 DE=-1.68D-06 OVMax= 4.46D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -323.704268851604 Delta-E= -0.000000069879 Rises=F Damp=F + DIIS: error= 2.95D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.704268851604 IErMin= 6 ErrMin= 2.95D-06 + ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 5.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-02 0.675D-02-0.213D-01 0.949D-01-0.305D+00 0.123D+01 + Coeff: -0.340D-02 0.675D-02-0.213D-01 0.949D-01-0.305D+00 0.123D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=1.44D-05 DE=-6.99D-08 OVMax= 5.50D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -323.704268852588 Delta-E= -0.000000000984 Rises=F Damp=F + DIIS: error= 5.64D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.704268852588 IErMin= 7 ErrMin= 5.64D-07 + ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 7.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.924D-03-0.183D-02 0.591D-02-0.257D-01 0.989D-01-0.562D+00 + Coeff-Com: 0.148D+01 + Coeff: 0.924D-03-0.183D-02 0.591D-02-0.257D-01 0.989D-01-0.562D+00 + Coeff: 0.148D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=3.69D-06 DE=-9.84D-10 OVMax= 1.20D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -323.704268852633 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 6.16D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.704268852633 IErMin= 8 ErrMin= 6.16D-08 + ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 3.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.866D-04 0.172D-03-0.537D-03 0.228D-02-0.104D-01 0.660D-01 + Coeff-Com: -0.265D+00 0.121D+01 + Coeff: -0.866D-04 0.172D-03-0.537D-03 0.228D-02-0.104D-01 0.660D-01 + Coeff: -0.265D+00 0.121D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=2.94D-08 MaxDP=4.02D-07 DE=-4.49D-11 OVMax= 1.47D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -323.704268852634 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.55D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -323.704268852634 IErMin= 9 ErrMin= 4.55D-09 + ErrMax= 4.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-16 BMatP= 3.53D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-04-0.435D-04 0.132D-03-0.544D-03 0.265D-02-0.171D-01 + Coeff-Com: 0.691D-01-0.350D+00 0.130D+01 + Coeff: 0.219D-04-0.435D-04 0.132D-03-0.544D-03 0.265D-02-0.171D-01 + Coeff: 0.691D-01-0.350D+00 0.130D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=4.22D-09 MaxDP=5.41D-08 DE=-1.36D-12 OVMax= 1.07D-07 + + SCF Done: E(ROHF) = -323.704268853 A.U. after 9 cycles + NFock= 9 Conv=0.42D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.237472141537D+02 PE=-8.222822240960D+02 EE= 1.535931537852D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:17:20 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.45D-05 + Largest core mixing into a valence orbital is 1.40D-05 + Largest valence mixing into a core orbital is 1.45D-05 + Largest core mixing into a valence orbital is 1.40D-05 + Range of M.O.s used for correlation: 3 54 + NBasis= 54 NAE= 11 NBE= 11 NFC= 2 NFV= 0 + NROrb= 52 NOA= 9 NOB= 9 NVA= 43 NVB= 43 + + **** Warning!!: The largest alpha MO coefficient is 0.22313718D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.22313718D+02 + + Singles contribution to E2= -0.1176905389D-16 + Leave Link 801 at Fri Apr 5 16:17:20 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33301163 + LASXX= 71822 LTotXX= 71822 LenRXX= 151518 + LTotAB= 79696 MaxLAS= 446472 LenRXY= 0 + NonZer= 223340 LenScr= 720896 LnRSAI= 446472 + LnScr1= 1310720 LExtra= 0 Total= 2629606 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33301163 + LASXX= 71822 LTotXX= 71822 LenRXX= 126058 + LTotAB= 54236 MaxLAS= 446472 LenRXY= 0 + NonZer= 197880 LenScr= 720896 LnRSAI= 446472 + LnScr1= 1310720 LExtra= 0 Total= 2604146 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2185861310D-03 E2= -0.6250623484D-03 + alpha-beta T2 = 0.3333440993D-01 E2= -0.1999353541D-01 + beta-beta T2 = 0.2185861310D-03 E2= -0.6250623484D-03 + ANorm= 0.1016745584D+01 + E2 = -0.2124366010D-01 EUMP2 = -0.32372551251274D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.32370426885D+03 E(PMP2)= -0.32372551251D+03 + Leave Link 804 at Fri Apr 5 16:17:21 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.56812952D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.3998284D-03 conv= 1.00D-05. + RLE energy= -0.0206379311 + E3= -0.50577879D-02 EROMP3= -0.32373057030D+03 + E4(SDQ)= -0.21375881D-02 ROMP4(SDQ)= -0.32373270789D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20620153E-01 E(Corr)= -323.72488901 + NORM(A)= 0.10155661D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1442226D-01 conv= 1.00D-05. + RLE energy= -0.0210576953 + DE(Corr)= -0.25517973E-01 E(CORR)= -323.72978683 Delta=-4.90D-03 + NORM(A)= 0.10164350D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0718920D-01 conv= 1.00D-05. + RLE energy= -0.0281563837 + DE(Corr)= -0.25718064E-01 E(CORR)= -323.72998692 Delta=-2.00D-04 + NORM(A)= 0.10368745D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.0403470D-02 conv= 1.00D-05. + RLE energy= -0.0263469567 + DE(Corr)= -0.28970918E-01 E(CORR)= -323.73323977 Delta=-3.25D-03 + NORM(A)= 0.10312950D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.3906343D-02 conv= 1.00D-05. + RLE energy= -0.0297449127 + DE(Corr)= -0.28277518E-01 E(CORR)= -323.73254637 Delta= 6.93D-04 + NORM(A)= 0.10445365D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.1203749D-03 conv= 1.00D-05. + RLE energy= -0.0299636459 + DE(Corr)= -0.29863508E-01 E(CORR)= -323.73413236 Delta=-1.59D-03 + NORM(A)= 0.10454799D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.6995207D-04 conv= 1.00D-05. + RLE energy= -0.0299520427 + DE(Corr)= -0.29965414E-01 E(CORR)= -323.73423427 Delta=-1.02D-04 + NORM(A)= 0.10454381D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.5736594D-04 conv= 1.00D-05. + RLE energy= -0.0299678746 + DE(Corr)= -0.29960382E-01 E(CORR)= -323.73422923 Delta= 5.03D-06 + NORM(A)= 0.10455118D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.7205728D-05 conv= 1.00D-05. + RLE energy= -0.0299674634 + DE(Corr)= -0.29967476E-01 E(CORR)= -323.73423633 Delta=-7.09D-06 + NORM(A)= 0.10455137D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.1485174D-05 conv= 1.00D-05. + RLE energy= -0.0299676276 + DE(Corr)= -0.29967603E-01 E(CORR)= -323.73423646 Delta=-1.26D-07 + NORM(A)= 0.10455144D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.4725537D-05 conv= 1.00D-05. + RLE energy= -0.0299675505 + DE(Corr)= -0.29967627E-01 E(CORR)= -323.73423648 Delta=-2.48D-08 + NORM(A)= 0.10455136D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.2919955D-06 conv= 1.00D-05. + RLE energy= -0.0299675247 + DE(Corr)= -0.29967545E-01 E(CORR)= -323.73423640 Delta= 8.24D-08 + NORM(A)= 0.10455134D+01 + CI/CC converged in 12 iterations to DelEn= 8.24D-08 Conv= 1.00D-07 ErrA1= 4.29D-06 Conv= 1.00D-05 + Largest amplitude= 7.85D-02 + Time for triples= 114.22 seconds. + T4(CCSD)= -0.20399131D-03 + T5(CCSD)= 0.66614980D-06 + CCSD(T)= -0.32373443972D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:24:25 2019, MaxMem= 33554432 cpu: 125.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) + (DLTG) (SGG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) + (PIG) (PIU) (PIU) (SGU) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -40.46187 -40.46187 -2.78278 -2.78264 -1.50455 + Alpha occ. eigenvalues -- -1.50304 -1.50304 -1.50270 -1.50270 -1.50231 + Alpha occ. eigenvalues -- -0.16685 + Alpha virt. eigenvalues -- 0.00082 0.01156 0.01197 0.01197 0.01510 + Alpha virt. eigenvalues -- 0.01913 0.01913 0.02759 0.04159 0.04159 + Alpha virt. eigenvalues -- 0.04846 0.05426 0.06653 0.06653 0.08067 + Alpha virt. eigenvalues -- 0.12800 0.12800 0.14418 0.14838 0.14838 + Alpha virt. eigenvalues -- 0.16413 0.16614 0.16614 0.16864 0.16864 + Alpha virt. eigenvalues -- 0.17812 0.17812 0.18237 0.19815 0.26016 + Alpha virt. eigenvalues -- 0.26016 0.31885 0.37967 0.37967 0.38145 + Alpha virt. eigenvalues -- 0.38145 0.39309 0.42910 0.42910 0.45817 + Alpha virt. eigenvalues -- 0.49908 0.49908 0.80471 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -40.46187 -40.46187 -2.78278 -2.78264 -1.50455 + 1 1 Na 1S 0.70893 0.70893 -0.17337 -0.17336 0.00087 + 2 2S -0.00762 -0.00754 0.72913 0.73004 -0.00337 + 3 3S -0.00138 -0.00042 0.01133 0.01936 0.00123 + 4 4S 0.00028 0.00030 -0.00691 -0.01395 -0.00180 + 5 5S -0.00035 -0.00006 0.00126 0.01365 0.00071 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00002 0.00002 0.00427 0.00426 0.70526 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00103 -0.00001 0.00027 -0.00796 0.00741 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00007 -0.00007 0.00139 0.00283 -0.00331 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00007 0.00005 -0.00101 -0.00277 0.00140 + 18 10D 0 -0.00036 -0.00004 0.00106 0.00261 -0.00044 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00008 0.00008 -0.00180 0.00065 0.00033 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S -0.70893 0.70893 -0.17337 0.17336 0.00087 + 29 2S 0.00762 -0.00754 0.72913 -0.73004 -0.00337 + 30 3S 0.00138 -0.00042 0.01133 -0.01936 0.00123 + 31 4S -0.00028 0.00030 -0.00691 0.01395 -0.00180 + 32 5S 0.00035 -0.00006 0.00126 -0.01365 0.00071 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00002 -0.00002 -0.00427 0.00426 -0.70526 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00103 0.00001 -0.00027 -0.00796 -0.00741 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00007 0.00007 -0.00139 0.00283 0.00331 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00007 -0.00005 0.00101 -0.00277 -0.00140 + 45 10D 0 0.00036 -0.00004 0.00106 -0.00261 -0.00044 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00008 0.00008 -0.00180 -0.00065 0.00033 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -1.50304 -1.50304 -1.50270 -1.50270 -1.50231 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00127 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00492 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00931 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.01756 + 5 5S 0.00000 0.00000 0.00000 0.00000 -0.00057 + 6 6PX 0.00000 0.70603 0.70630 0.00000 0.00000 + 7 6PY 0.70603 0.00000 0.00000 0.70630 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70674 + 9 7PX 0.00000 0.00645 0.00703 0.00000 0.00000 + 10 7PY 0.00645 0.00000 0.00000 0.00703 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00085 + 12 8PX 0.00000 -0.00190 0.00009 0.00000 0.00000 + 13 8PY -0.00190 0.00000 0.00000 0.00009 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00621 + 15 9PX 0.00000 0.00055 0.00045 0.00000 0.00000 + 16 9PY 0.00055 0.00000 0.00000 0.00045 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00484 + 19 10D+1 0.00000 0.00028 0.00214 0.00000 0.00000 + 20 10D-1 0.00028 0.00000 0.00000 0.00214 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00290 + 24 11D+1 0.00000 -0.00014 -0.00328 0.00000 0.00000 + 25 11D-1 -0.00014 0.00000 0.00000 -0.00328 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00127 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00492 + 30 3S 0.00000 0.00000 0.00000 0.00000 -0.00931 + 31 4S 0.00000 0.00000 0.00000 0.00000 0.01756 + 32 5S 0.00000 0.00000 0.00000 0.00000 0.00057 + 33 6PX 0.00000 0.70603 -0.70630 0.00000 0.00000 + 34 6PY 0.70603 0.00000 0.00000 -0.70630 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70674 + 36 7PX 0.00000 0.00645 -0.00703 0.00000 0.00000 + 37 7PY 0.00645 0.00000 0.00000 -0.00703 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00085 + 39 8PX 0.00000 -0.00190 -0.00009 0.00000 0.00000 + 40 8PY -0.00190 0.00000 0.00000 -0.00009 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00621 + 42 9PX 0.00000 0.00055 -0.00045 0.00000 0.00000 + 43 9PY 0.00055 0.00000 0.00000 -0.00045 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00484 + 46 10D+1 0.00000 -0.00028 0.00214 0.00000 0.00000 + 47 10D-1 -0.00028 0.00000 0.00000 0.00214 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00290 + 51 11D+1 0.00000 0.00014 -0.00328 0.00000 0.00000 + 52 11D-1 0.00014 0.00000 0.00000 -0.00328 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--V (SGG)--V (PIU)--V (PIU)--V + Eigenvalues -- -0.16685 0.00082 0.01156 0.01197 0.01197 + 1 1 Na 1S 0.02739 -0.01210 -0.00353 0.00000 0.00000 + 2 2S -0.15278 0.07111 0.02076 0.00000 0.00000 + 3 3S 0.35933 -0.13875 -0.04053 0.00000 0.00000 + 4 4S 0.21600 -0.00933 -0.30020 0.00000 0.00000 + 5 5S 0.00912 1.88164 0.78419 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.02224 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02224 + 8 6PZ 0.03515 0.02691 -0.01612 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.07745 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.07745 + 11 7PZ -0.06589 -0.05486 0.05711 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -0.04253 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.04253 + 14 8PZ 0.01031 -0.28363 -0.14709 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.52023 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.52023 + 17 9PZ -0.01206 -0.75919 1.24258 0.00000 0.00000 + 18 10D 0 0.02044 -0.00698 -0.01102 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 -0.00100 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00100 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.03236 0.00195 0.05411 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00424 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00424 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.02739 0.01210 -0.00353 0.00000 0.00000 + 29 2S -0.15278 -0.07111 0.02076 0.00000 0.00000 + 30 3S 0.35933 0.13875 -0.04053 0.00000 0.00000 + 31 4S 0.21600 0.00933 -0.30020 0.00000 0.00000 + 32 5S 0.00912 -1.88164 0.78419 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.02224 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.02224 + 35 6PZ -0.03515 0.02691 0.01612 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.07745 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.07745 + 38 7PZ 0.06589 -0.05486 -0.05711 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.04253 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.04253 + 41 8PZ -0.01031 -0.28363 0.14709 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.52023 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.52023 + 44 9PZ 0.01206 -0.75919 -1.24258 0.00000 0.00000 + 45 10D 0 0.02044 0.00698 -0.01102 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00100 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00100 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.03236 -0.00195 0.05411 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00424 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00424 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (SGU)--V (PIG)--V (PIG)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.01510 0.01913 0.01913 0.02759 0.04159 + 1 1 Na 1S 0.00931 0.00000 0.00000 0.00552 0.00000 + 2 2S -0.05018 0.00000 0.00000 -0.05146 0.00000 + 3 3S 0.13904 0.00000 0.00000 -0.07531 0.00000 + 4 4S -0.05782 0.00000 0.00000 0.77981 0.00000 + 5 5S 13.11490 0.00000 0.00000 -0.47527 0.00000 + 6 6PX 0.00000 -0.00566 0.00000 0.00000 -0.04783 + 7 6PY 0.00000 0.00000 -0.00566 0.00000 0.00000 + 8 6PZ -0.02059 0.00000 0.00000 0.00868 0.00000 + 9 7PX 0.00000 0.02077 0.00000 0.00000 0.04041 + 10 7PY 0.00000 0.00000 0.02077 0.00000 0.00000 + 11 7PZ 0.10732 0.00000 0.00000 -0.00359 0.00000 + 12 8PX 0.00000 -0.32861 0.00000 0.00000 0.70607 + 13 8PY 0.00000 0.00000 -0.32861 0.00000 0.00000 + 14 8PZ -0.12636 0.00000 0.00000 -0.04250 0.00000 + 15 9PX 0.00000 2.51869 0.00000 0.00000 -0.47183 + 16 9PY 0.00000 0.00000 2.51869 0.00000 0.00000 + 17 9PZ -3.37553 0.00000 0.00000 1.43345 0.00000 + 18 10D 0 -0.02299 0.00000 0.00000 0.02860 0.00000 + 19 10D+1 0.00000 -0.01632 0.00000 0.00000 -0.02620 + 20 10D-1 0.00000 0.00000 -0.01632 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.02230 0.00000 0.00000 -0.04818 0.00000 + 24 11D+1 0.00000 0.08844 0.00000 0.00000 0.05170 + 25 11D-1 0.00000 0.00000 0.08844 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S -0.00931 0.00000 0.00000 0.00552 0.00000 + 29 2S 0.05018 0.00000 0.00000 -0.05146 0.00000 + 30 3S -0.13904 0.00000 0.00000 -0.07531 0.00000 + 31 4S 0.05782 0.00000 0.00000 0.77981 0.00000 + 32 5S -13.11490 0.00000 0.00000 -0.47527 0.00000 + 33 6PX 0.00000 0.00566 0.00000 0.00000 -0.04783 + 34 6PY 0.00000 0.00000 0.00566 0.00000 0.00000 + 35 6PZ -0.02059 0.00000 0.00000 -0.00868 0.00000 + 36 7PX 0.00000 -0.02077 0.00000 0.00000 0.04041 + 37 7PY 0.00000 0.00000 -0.02077 0.00000 0.00000 + 38 7PZ 0.10732 0.00000 0.00000 0.00359 0.00000 + 39 8PX 0.00000 0.32861 0.00000 0.00000 0.70607 + 40 8PY 0.00000 0.00000 0.32861 0.00000 0.00000 + 41 8PZ -0.12636 0.00000 0.00000 0.04250 0.00000 + 42 9PX 0.00000 -2.51869 0.00000 0.00000 -0.47183 + 43 9PY 0.00000 0.00000 -2.51869 0.00000 0.00000 + 44 9PZ -3.37553 0.00000 0.00000 -1.43345 0.00000 + 45 10D 0 0.02299 0.00000 0.00000 0.02860 0.00000 + 46 10D+1 0.00000 -0.01632 0.00000 0.00000 0.02620 + 47 10D-1 0.00000 0.00000 -0.01632 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.02230 0.00000 0.00000 -0.04818 0.00000 + 51 11D+1 0.00000 0.08844 0.00000 0.00000 -0.05170 + 52 11D-1 0.00000 0.00000 0.08844 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGU)--V (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.04159 0.04846 0.05426 0.06653 0.06653 + 1 1 Na 1S 0.00000 -0.01060 -0.00280 0.00000 0.00000 + 2 2S 0.00000 0.06822 0.01290 0.00000 0.00000 + 3 3S 0.00000 -0.09079 -0.07184 0.00000 0.00000 + 4 4S 0.00000 2.68374 0.82712 0.00000 0.00000 + 5 5S 0.00000 22.31372 -0.54195 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.02721 0.00000 + 7 6PY -0.04783 0.00000 0.00000 0.00000 -0.02721 + 8 6PZ 0.00000 0.02208 -0.04816 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.01520 0.00000 + 10 7PY 0.04041 0.00000 0.00000 0.00000 -0.01520 + 11 7PZ 0.00000 -0.02695 -0.00551 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 1.91005 0.00000 + 13 8PY 0.70607 0.00000 0.00000 0.00000 1.91005 + 14 8PZ 0.00000 -2.98101 1.20184 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -1.42972 0.00000 + 16 9PY -0.47183 0.00000 0.00000 0.00000 -1.42972 + 17 9PZ 0.00000 -4.30546 -0.78044 0.00000 0.00000 + 18 10D 0 0.00000 -0.09218 0.01723 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.07724 0.00000 + 20 10D-1 -0.02620 0.00000 0.00000 0.00000 0.07724 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.24106 -0.08170 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.22597 0.00000 + 25 11D-1 0.05170 0.00000 0.00000 0.00000 -0.22597 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.01060 -0.00280 0.00000 0.00000 + 29 2S 0.00000 -0.06822 0.01290 0.00000 0.00000 + 30 3S 0.00000 0.09079 -0.07184 0.00000 0.00000 + 31 4S 0.00000 -2.68374 0.82712 0.00000 0.00000 + 32 5S 0.00000 -22.31372 -0.54195 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.02721 0.00000 + 34 6PY -0.04783 0.00000 0.00000 0.00000 0.02721 + 35 6PZ 0.00000 0.02208 0.04816 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.01520 0.00000 + 37 7PY 0.04041 0.00000 0.00000 0.00000 0.01520 + 38 7PZ 0.00000 -0.02695 0.00551 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -1.91005 0.00000 + 40 8PY 0.70607 0.00000 0.00000 0.00000 -1.91005 + 41 8PZ 0.00000 -2.98101 -1.20184 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 1.42972 0.00000 + 43 9PY -0.47183 0.00000 0.00000 0.00000 1.42972 + 44 9PZ 0.00000 -4.30546 0.78044 0.00000 0.00000 + 45 10D 0 0.00000 0.09218 0.01723 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.07724 0.00000 + 47 10D-1 0.02620 0.00000 0.00000 0.00000 0.07724 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.24106 -0.08170 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.22597 0.00000 + 52 11D-1 -0.05170 0.00000 0.00000 0.00000 -0.22597 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (SGU)--V (DLTG)-- (DLTG)-- (SGG)--V (PIU)--V + Eigenvalues -- 0.08067 0.12800 0.12800 0.14418 0.14838 + 1 1 Na 1S 0.01262 0.00000 0.00000 -0.02195 0.00000 + 2 2S -0.10695 0.00000 0.00000 0.04075 0.00000 + 3 3S -0.07028 0.00000 0.00000 -0.97403 0.00000 + 4 4S 11.92518 0.00000 0.00000 1.51165 0.00000 + 5 5S 6.86172 0.00000 0.00000 -0.47244 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.06840 + 8 6PZ -0.00818 0.00000 0.00000 -0.03728 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.33080 + 11 7PZ -0.43086 0.00000 0.00000 0.10873 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.48513 + 14 8PZ -6.41212 0.00000 0.00000 -0.02659 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.18297 + 17 9PZ -0.84243 0.00000 0.00000 0.48126 0.00000 + 18 10D 0 -0.04638 0.00000 0.00000 0.12386 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.18378 + 21 10D+2 0.00000 0.00000 -0.19850 0.00000 0.00000 + 22 10D-2 0.00000 -0.19850 0.00000 0.00000 0.00000 + 23 11D 0 0.58187 0.00000 0.00000 -0.55963 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.71003 + 26 11D+2 0.00000 0.00000 0.71994 0.00000 0.00000 + 27 11D-2 0.00000 0.71994 0.00000 0.00000 0.00000 + 28 2 Na 1S -0.01262 0.00000 0.00000 -0.02195 0.00000 + 29 2S 0.10695 0.00000 0.00000 0.04075 0.00000 + 30 3S 0.07028 0.00000 0.00000 -0.97403 0.00000 + 31 4S -11.92518 0.00000 0.00000 1.51165 0.00000 + 32 5S -6.86172 0.00000 0.00000 -0.47244 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.06840 + 35 6PZ -0.00818 0.00000 0.00000 0.03728 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.33080 + 38 7PZ -0.43086 0.00000 0.00000 -0.10873 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.48513 + 41 8PZ -6.41212 0.00000 0.00000 0.02659 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.18297 + 44 9PZ -0.84243 0.00000 0.00000 -0.48126 0.00000 + 45 10D 0 0.04638 0.00000 0.00000 0.12386 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.18378 + 48 10D+2 0.00000 0.00000 -0.19850 0.00000 0.00000 + 49 10D-2 0.00000 -0.19850 0.00000 0.00000 0.00000 + 50 11D 0 -0.58187 0.00000 0.00000 -0.55963 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.71003 + 53 11D+2 0.00000 0.00000 0.71994 0.00000 0.00000 + 54 11D-2 0.00000 0.71994 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (PIU)--V (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V + Eigenvalues -- 0.14838 0.16413 0.16614 0.16614 0.16864 + 1 1 Na 1S 0.00000 -0.00675 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.07845 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.16262 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.35412 0.00000 0.00000 0.00000 + 5 5S 0.00000 -0.29641 0.00000 0.00000 0.00000 + 6 6PX 0.06840 0.00000 0.00000 0.00000 0.07321 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.12803 0.00000 0.00000 0.00000 + 9 7PX -0.33080 0.00000 0.00000 0.00000 -0.23680 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.91065 0.00000 0.00000 0.00000 + 12 8PX 0.48513 0.00000 0.00000 0.00000 2.47719 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 1.52480 0.00000 0.00000 0.00000 + 15 9PX -0.18297 0.00000 0.00000 0.00000 -0.94991 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -0.58568 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.01468 0.00000 0.00000 0.00000 + 19 10D+1 -0.18378 0.00000 0.00000 0.00000 0.23211 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.26821 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 -0.26821 0.00000 + 23 11D 0 0.00000 -0.55105 0.00000 0.00000 0.00000 + 24 11D+1 0.71003 0.00000 0.00000 0.00000 -1.60160 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 1.20511 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 1.20511 0.00000 + 28 2 Na 1S 0.00000 -0.00675 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.07845 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.16262 0.00000 0.00000 0.00000 + 31 4S 0.00000 0.35412 0.00000 0.00000 0.00000 + 32 5S 0.00000 -0.29641 0.00000 0.00000 0.00000 + 33 6PX 0.06840 0.00000 0.00000 0.00000 -0.07321 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 -0.12803 0.00000 0.00000 0.00000 + 36 7PX -0.33080 0.00000 0.00000 0.00000 0.23680 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.91065 0.00000 0.00000 0.00000 + 39 8PX 0.48513 0.00000 0.00000 0.00000 -2.47719 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 -1.52480 0.00000 0.00000 0.00000 + 42 9PX -0.18297 0.00000 0.00000 0.00000 0.94991 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.58568 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.01468 0.00000 0.00000 0.00000 + 46 10D+1 0.18378 0.00000 0.00000 0.00000 0.23211 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.26821 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.26821 0.00000 + 50 11D 0 0.00000 -0.55105 0.00000 0.00000 0.00000 + 51 11D+1 -0.71003 0.00000 0.00000 0.00000 -1.60160 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 -1.20511 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 -1.20511 0.00000 + 36 37 38 39 40 + (PIG)--V (PIU)--V (PIU)--V (SGU)--V (SGU)--V + Eigenvalues -- 0.16864 0.17812 0.17812 0.18237 0.19815 + 1 1 Na 1S 0.00000 0.00000 0.00000 -0.00149 -0.02354 + 2 2S 0.00000 0.00000 0.00000 0.07072 0.03870 + 3 3S 0.00000 0.00000 0.00000 0.39680 -1.03237 + 4 4S 0.00000 0.00000 0.00000 6.72193 12.25813 + 5 5S 0.00000 0.00000 0.00000 9.50202 -5.30480 + 6 6PX 0.00000 0.00000 -0.10234 0.00000 0.00000 + 7 6PY 0.07321 -0.10234 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.04656 0.04671 + 9 7PX 0.00000 0.00000 0.95114 0.00000 0.00000 + 10 7PY -0.23680 0.95114 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.18166 -1.84639 + 12 8PX 0.00000 0.00000 -0.66423 0.00000 0.00000 + 13 8PY 2.47719 -0.66423 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 -4.26807 -4.00690 + 15 9PX 0.00000 0.00000 0.19529 0.00000 0.00000 + 16 9PY -0.94991 0.19529 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 -1.61016 1.22170 + 18 10D 0 0.00000 0.00000 0.00000 -0.35205 0.28060 + 19 10D+1 0.00000 0.00000 -0.10677 0.00000 0.00000 + 20 10D-1 0.23211 -0.10677 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 1.42808 0.82140 + 24 11D+1 0.00000 0.00000 0.53777 0.00000 0.00000 + 25 11D-1 -1.60160 0.53777 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 0.00000 0.00149 0.02354 + 29 2S 0.00000 0.00000 0.00000 -0.07072 -0.03870 + 30 3S 0.00000 0.00000 0.00000 -0.39680 1.03237 + 31 4S 0.00000 0.00000 0.00000 -6.72193 -12.25813 + 32 5S 0.00000 0.00000 0.00000 -9.50202 5.30480 + 33 6PX 0.00000 0.00000 -0.10234 0.00000 0.00000 + 34 6PY -0.07321 -0.10234 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 -0.04656 0.04671 + 36 7PX 0.00000 0.00000 0.95114 0.00000 0.00000 + 37 7PY 0.23680 0.95114 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.18166 -1.84639 + 39 8PX 0.00000 0.00000 -0.66423 0.00000 0.00000 + 40 8PY -2.47719 -0.66423 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 -4.26807 -4.00690 + 42 9PX 0.00000 0.00000 0.19529 0.00000 0.00000 + 43 9PY 0.94991 0.19529 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 -1.61016 1.22170 + 45 10D 0 0.00000 0.00000 0.00000 0.35205 -0.28060 + 46 10D+1 0.00000 0.00000 0.10677 0.00000 0.00000 + 47 10D-1 0.23211 0.10677 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 -1.42808 -0.82140 + 51 11D+1 0.00000 0.00000 -0.53777 0.00000 0.00000 + 52 11D-1 -1.60160 -0.53777 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (PIG)--V (PIG)--V (SGG)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.26016 0.26016 0.31885 0.37967 0.37967 + 1 1 Na 1S 0.00000 0.00000 0.00694 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.31887 0.00000 0.00000 + 3 3S 0.00000 0.00000 2.70051 0.00000 0.00000 + 4 4S 0.00000 0.00000 -1.86389 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.17641 0.00000 0.00000 + 6 6PX 0.00000 0.11871 0.00000 0.00074 0.00000 + 7 6PY 0.11871 0.00000 0.00000 0.00000 0.00074 + 8 6PZ 0.00000 0.00000 -0.07134 0.00000 0.00000 + 9 7PX 0.00000 -1.52711 0.00000 0.01621 0.00000 + 10 7PY -1.52711 0.00000 0.00000 0.00000 0.01621 + 11 7PZ 0.00000 0.00000 0.04487 0.00000 0.00000 + 12 8PX 0.00000 -0.93571 0.00000 -0.11101 0.00000 + 13 8PY -0.93571 0.00000 0.00000 0.00000 -0.11101 + 14 8PZ 0.00000 0.00000 1.47971 0.00000 0.00000 + 15 9PX 0.00000 0.08320 0.00000 0.04884 0.00000 + 16 9PY 0.08320 0.00000 0.00000 0.00000 0.04884 + 17 9PZ 0.00000 0.00000 -0.53594 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.01938 0.00000 0.00000 + 19 10D+1 0.00000 -0.30582 0.00000 1.02050 0.00000 + 20 10D-1 -0.30582 0.00000 0.00000 0.00000 1.02050 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -1.52348 0.00000 0.00000 + 24 11D+1 0.00000 1.87393 0.00000 -0.80497 0.00000 + 25 11D-1 1.87393 0.00000 0.00000 0.00000 -0.80497 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 0.00694 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.31887 0.00000 0.00000 + 30 3S 0.00000 0.00000 2.70051 0.00000 0.00000 + 31 4S 0.00000 0.00000 -1.86389 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.17641 0.00000 0.00000 + 33 6PX 0.00000 -0.11871 0.00000 0.00074 0.00000 + 34 6PY -0.11871 0.00000 0.00000 0.00000 0.00074 + 35 6PZ 0.00000 0.00000 0.07134 0.00000 0.00000 + 36 7PX 0.00000 1.52711 0.00000 0.01621 0.00000 + 37 7PY 1.52711 0.00000 0.00000 0.00000 0.01621 + 38 7PZ 0.00000 0.00000 -0.04487 0.00000 0.00000 + 39 8PX 0.00000 0.93571 0.00000 -0.11101 0.00000 + 40 8PY 0.93571 0.00000 0.00000 0.00000 -0.11101 + 41 8PZ 0.00000 0.00000 -1.47971 0.00000 0.00000 + 42 9PX 0.00000 -0.08320 0.00000 0.04884 0.00000 + 43 9PY -0.08320 0.00000 0.00000 0.00000 0.04884 + 44 9PZ 0.00000 0.00000 0.53594 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.01938 0.00000 0.00000 + 46 10D+1 0.00000 -0.30582 0.00000 -1.02050 0.00000 + 47 10D-1 -0.30582 0.00000 0.00000 0.00000 -1.02050 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -1.52348 0.00000 0.00000 + 51 11D+1 0.00000 1.87393 0.00000 0.80497 0.00000 + 52 11D-1 1.87393 0.00000 0.00000 0.00000 0.80497 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + (DLTG)-- (DLTG)-- (SGU)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 0.38145 0.38145 0.39309 0.42910 0.42910 + 1 1 Na 1S 0.00000 0.00000 0.00704 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.03290 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.59669 0.00000 0.00000 + 4 4S 0.00000 0.00000 8.82392 0.00000 0.00000 + 5 5S 0.00000 0.00000 4.67053 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.11117 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -1.26010 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -4.15955 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.71590 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -1.31615 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 1.08310 0.00000 0.00000 1.25024 + 22 10D-2 1.08310 0.00000 0.00000 1.25024 0.00000 + 23 11D 0 0.00000 0.00000 1.97387 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.69116 0.00000 0.00000 -0.99442 + 27 11D-2 -0.69116 0.00000 0.00000 -0.99442 0.00000 + 28 2 Na 1S 0.00000 0.00000 -0.00704 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.03290 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.59669 0.00000 0.00000 + 31 4S 0.00000 0.00000 -8.82392 0.00000 0.00000 + 32 5S 0.00000 0.00000 -4.67053 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.11117 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -1.26010 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -4.15955 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.71590 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 1.31615 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 1.08310 0.00000 0.00000 -1.25024 + 49 10D-2 1.08310 0.00000 0.00000 -1.25024 0.00000 + 50 11D 0 0.00000 0.00000 -1.97387 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 -0.69116 0.00000 0.00000 0.99442 + 54 11D-2 -0.69116 0.00000 0.00000 0.99442 0.00000 + 51 52 53 54 + (SGG)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.45817 0.49908 0.49908 0.80471 + 1 1 Na 1S -0.00414 0.00000 0.00000 -0.03669 + 2 2S -0.17022 0.00000 0.00000 -0.45573 + 3 3S -1.39950 0.00000 0.00000 -5.77591 + 4 4S 0.61846 0.00000 0.00000 -2.19305 + 5 5S 0.08687 0.00000 0.00000 1.74738 + 6 6PX 0.00000 0.01209 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.01209 0.00000 + 8 6PZ -0.03785 0.00000 0.00000 -0.06540 + 9 7PX 0.00000 -0.16074 0.00000 0.00000 + 10 7PY 0.00000 0.00000 -0.16074 0.00000 + 11 7PZ -0.02712 0.00000 0.00000 6.06547 + 12 8PX 0.00000 1.27185 0.00000 0.00000 + 13 8PY 0.00000 0.00000 1.27185 0.00000 + 14 8PZ -1.10295 0.00000 0.00000 0.35469 + 15 9PX 0.00000 -0.36953 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.36953 0.00000 + 17 9PZ 0.16565 0.00000 0.00000 -0.32916 + 18 10D 0 -1.23007 0.00000 0.00000 -2.25638 + 19 10D+1 0.00000 1.69977 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 1.69977 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 1.80015 0.00000 0.00000 -0.42814 + 24 11D+1 0.00000 -1.55063 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -1.55063 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S -0.00414 0.00000 0.00000 0.03669 + 29 2S -0.17022 0.00000 0.00000 0.45573 + 30 3S -1.39950 0.00000 0.00000 5.77591 + 31 4S 0.61846 0.00000 0.00000 2.19305 + 32 5S 0.08687 0.00000 0.00000 -1.74738 + 33 6PX 0.00000 -0.01209 0.00000 0.00000 + 34 6PY 0.00000 0.00000 -0.01209 0.00000 + 35 6PZ 0.03785 0.00000 0.00000 -0.06540 + 36 7PX 0.00000 0.16074 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.16074 0.00000 + 38 7PZ 0.02712 0.00000 0.00000 6.06547 + 39 8PX 0.00000 -1.27185 0.00000 0.00000 + 40 8PY 0.00000 0.00000 -1.27185 0.00000 + 41 8PZ 1.10295 0.00000 0.00000 0.35469 + 42 9PX 0.00000 0.36953 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.36953 0.00000 + 44 9PZ -0.16565 0.00000 0.00000 -0.32916 + 45 10D 0 -1.23007 0.00000 0.00000 2.25638 + 46 10D+1 0.00000 1.69977 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 1.69977 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 1.80015 0.00000 0.00000 0.42814 + 51 11D+1 0.00000 -1.55063 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 -1.55063 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06603 + 2 2S -0.26791 1.08807 + 3 3S 0.00326 -0.03254 0.12971 + 4 4S 0.00992 -0.04813 0.07710 0.04721 + 5 5S -0.00262 0.00950 0.00355 0.00178 0.00027 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00103 -0.00501 0.02020 -0.00618 0.00048 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00025 0.00442 -0.02381 -0.01415 -0.00071 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00054 0.00149 0.00383 0.00208 0.00013 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00042 -0.00093 -0.00440 -0.00256 -0.00015 + 18 10D 0 -0.00035 -0.00046 0.00745 0.00429 0.00022 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00069 0.00411 -0.01166 -0.00694 -0.00029 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00076 -0.00397 0.01190 0.00473 0.00260 + 29 2S -0.00397 0.02200 -0.06073 -0.02794 -0.01045 + 30 3S 0.01190 -0.06073 0.12879 0.07797 0.00303 + 31 4S 0.00473 -0.02794 0.07797 0.04621 0.00214 + 32 5S 0.00260 -0.01045 0.00303 0.00214 -0.00010 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00068 0.00426 -0.00689 -0.01876 -0.00118 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00396 -0.01606 0.02352 0.01434 0.00049 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00052 0.00259 -0.00360 -0.00237 -0.00006 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00065 -0.00312 0.00429 0.00264 0.00007 + 45 10D 0 0.00105 -0.00423 0.00726 0.00453 0.00015 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00034 0.00314 -0.01163 -0.00702 -0.00031 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99734 + 7 6PY 0.00000 0.99734 + 8 6PZ 0.00000 0.00000 0.99815 + 9 7PX 0.00952 0.00000 0.00000 0.00009 + 10 7PY 0.00000 0.00952 0.00000 0.00000 0.00009 + 11 7PZ 0.00000 0.00000 0.00348 0.00000 0.00000 + 12 8PX -0.00128 0.00000 0.00000 -0.00001 0.00000 + 13 8PY 0.00000 -0.00128 0.00000 0.00000 -0.00001 + 14 8PZ 0.00000 0.00000 0.00243 0.00000 0.00000 + 15 9PX 0.00071 0.00000 0.00000 0.00001 0.00000 + 16 9PY 0.00000 0.00071 0.00000 0.00000 0.00001 + 17 9PZ 0.00000 0.00000 0.00047 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00384 0.00000 0.00000 + 19 10D+1 0.00171 0.00000 0.00000 0.00002 0.00000 + 20 10D-1 0.00000 0.00171 0.00000 0.00000 0.00002 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00296 0.00000 0.00000 + 24 11D+1 -0.00241 0.00000 0.00000 -0.00002 0.00000 + 25 11D-1 0.00000 -0.00241 0.00000 0.00000 -0.00002 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 0.00068 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00426 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00689 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.01876 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00118 0.00000 0.00000 + 33 6PX -0.00037 0.00000 0.00000 -0.00042 0.00000 + 34 6PY 0.00000 -0.00037 0.00000 0.00000 -0.00042 + 35 6PZ 0.00000 0.00000 0.00085 0.00000 0.00000 + 36 7PX -0.00042 0.00000 0.00000 -0.00001 0.00000 + 37 7PY 0.00000 -0.00042 0.00000 0.00000 -0.00001 + 38 7PZ 0.00000 0.00000 -0.00234 0.00000 0.00000 + 39 8PX -0.00141 0.00000 0.00000 -0.00001 0.00000 + 40 8PY 0.00000 -0.00141 0.00000 0.00000 -0.00001 + 41 8PZ 0.00000 0.00000 0.00637 0.00000 0.00000 + 42 9PX 0.00007 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00007 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00064 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00302 0.00000 0.00000 + 46 10D+1 0.00131 0.00000 0.00000 0.00001 0.00000 + 47 10D-1 0.00000 0.00131 0.00000 0.00000 0.00001 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00114 0.00000 0.00000 + 51 11D+1 -0.00222 0.00000 0.00000 -0.00002 0.00000 + 52 11D-1 0.00000 -0.00222 0.00000 0.00000 -0.00002 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00446 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ -0.00072 0.00000 0.00000 0.00017 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00083 0.00000 0.00000 -0.00014 0.00000 + 18 10D 0 -0.00137 0.00000 0.00000 0.00025 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00213 0.00000 0.00000 -0.00035 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S -0.00396 0.00000 0.00000 0.00052 0.00000 + 29 2S 0.01606 0.00000 0.00000 -0.00259 0.00000 + 30 3S -0.02352 0.00000 0.00000 0.00360 0.00000 + 31 4S -0.01434 0.00000 0.00000 0.00237 0.00000 + 32 5S -0.00049 0.00000 0.00000 0.00006 0.00000 + 33 6PX 0.00000 -0.00141 0.00000 0.00000 0.00007 + 34 6PY 0.00000 0.00000 -0.00141 0.00000 0.00000 + 35 6PZ -0.00234 0.00000 0.00000 0.00637 0.00000 + 36 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 38 7PZ -0.00433 0.00000 0.00000 0.00069 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00069 0.00000 0.00000 -0.00007 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00078 0.00000 0.00000 0.00012 0.00000 + 45 10D 0 -0.00133 0.00000 0.00000 0.00018 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00214 0.00000 0.00000 -0.00032 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00016 + 18 10D 0 0.00000 -0.00026 0.00045 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00039 -0.00068 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 -0.00065 0.00105 0.00000 0.00000 + 29 2S 0.00000 0.00312 -0.00423 0.00000 0.00000 + 30 3S 0.00000 -0.00429 0.00726 0.00000 0.00000 + 31 4S 0.00000 -0.00264 0.00453 0.00000 0.00000 + 32 5S 0.00000 -0.00007 0.00015 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00131 0.00000 + 34 6PY 0.00007 0.00000 0.00000 0.00000 -0.00131 + 35 6PZ 0.00000 -0.00064 0.00302 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 38 7PZ 0.00000 -0.00078 0.00133 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00012 -0.00018 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 -0.00014 0.00024 0.00000 0.00000 + 45 10D 0 0.00000 -0.00024 0.00039 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00039 -0.00065 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00106 + 24 11D+1 0.00000 0.00000 0.00000 0.00001 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 -0.00034 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00314 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.01163 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00702 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00031 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00222 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00222 + 35 6PZ 0.00000 0.00000 -0.00114 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00002 + 38 7PZ 0.00000 0.00000 -0.00214 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00032 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00039 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00065 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00104 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 1.06603 + 29 2S 0.00000 0.00000 -0.26791 1.08807 + 30 3S 0.00000 0.00000 0.00326 -0.03254 0.12971 + 31 4S 0.00000 0.00000 0.00992 -0.04813 0.07710 + 32 5S 0.00000 0.00000 -0.00262 0.00950 0.00355 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00103 0.00501 -0.02020 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00025 -0.00442 0.02381 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00054 -0.00149 -0.00383 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00042 0.00093 0.00440 + 45 10D 0 0.00000 0.00000 -0.00035 -0.00046 0.00745 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00069 0.00411 -0.01166 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.04721 + 32 5S 0.00178 0.00027 + 33 6PX 0.00000 0.00000 0.99734 + 34 6PY 0.00000 0.00000 0.00000 0.99734 + 35 6PZ 0.00618 -0.00048 0.00000 0.00000 0.99815 + 36 7PX 0.00000 0.00000 0.00952 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00952 0.00000 + 38 7PZ 0.01415 0.00071 0.00000 0.00000 0.00348 + 39 8PX 0.00000 0.00000 -0.00128 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.00128 0.00000 + 41 8PZ -0.00208 -0.00013 0.00000 0.00000 0.00243 + 42 9PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00071 0.00000 + 44 9PZ 0.00256 0.00015 0.00000 0.00000 0.00047 + 45 10D 0 0.00429 0.00022 0.00000 0.00000 -0.00384 + 46 10D+1 0.00000 0.00000 -0.00171 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 -0.00171 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00694 -0.00029 0.00000 0.00000 0.00296 + 51 11D+1 0.00000 0.00000 0.00241 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00241 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.00009 + 37 7PY 0.00000 0.00009 + 38 7PZ 0.00000 0.00000 0.00446 + 39 8PX -0.00001 0.00000 0.00000 0.00000 + 40 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00072 0.00000 0.00000 + 42 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00137 0.00000 0.00000 + 46 10D+1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00213 0.00000 0.00000 + 51 11D+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.00017 + 42 9PX 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 + 44 9PZ -0.00014 0.00000 0.00000 0.00016 + 45 10D 0 -0.00025 0.00000 0.00000 0.00026 0.00045 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00035 0.00000 0.00000 -0.00039 -0.00068 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00000 + 47 10D-1 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00106 + 51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00001 + 52 11D-1 0.00000 0.00001 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06603 + 2 2S -0.26791 1.08807 + 3 3S 0.00326 -0.03254 0.12971 + 4 4S 0.00992 -0.04813 0.07710 0.04721 + 5 5S -0.00262 0.00950 0.00355 0.00178 0.00027 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00103 -0.00501 0.02020 -0.00618 0.00048 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00025 0.00442 -0.02381 -0.01415 -0.00071 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00054 0.00149 0.00383 0.00208 0.00013 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00042 -0.00093 -0.00440 -0.00256 -0.00015 + 18 10D 0 -0.00035 -0.00046 0.00745 0.00429 0.00022 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00069 0.00411 -0.01166 -0.00694 -0.00029 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00076 -0.00397 0.01190 0.00473 0.00260 + 29 2S -0.00397 0.02200 -0.06073 -0.02794 -0.01045 + 30 3S 0.01190 -0.06073 0.12879 0.07797 0.00303 + 31 4S 0.00473 -0.02794 0.07797 0.04621 0.00214 + 32 5S 0.00260 -0.01045 0.00303 0.00214 -0.00010 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00068 0.00426 -0.00689 -0.01876 -0.00118 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00396 -0.01606 0.02352 0.01434 0.00049 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00052 0.00259 -0.00360 -0.00237 -0.00006 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00065 -0.00312 0.00429 0.00264 0.00007 + 45 10D 0 0.00105 -0.00423 0.00726 0.00453 0.00015 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00034 0.00314 -0.01163 -0.00702 -0.00031 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99734 + 7 6PY 0.00000 0.99734 + 8 6PZ 0.00000 0.00000 0.99815 + 9 7PX 0.00952 0.00000 0.00000 0.00009 + 10 7PY 0.00000 0.00952 0.00000 0.00000 0.00009 + 11 7PZ 0.00000 0.00000 0.00348 0.00000 0.00000 + 12 8PX -0.00128 0.00000 0.00000 -0.00001 0.00000 + 13 8PY 0.00000 -0.00128 0.00000 0.00000 -0.00001 + 14 8PZ 0.00000 0.00000 0.00243 0.00000 0.00000 + 15 9PX 0.00071 0.00000 0.00000 0.00001 0.00000 + 16 9PY 0.00000 0.00071 0.00000 0.00000 0.00001 + 17 9PZ 0.00000 0.00000 0.00047 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00384 0.00000 0.00000 + 19 10D+1 0.00171 0.00000 0.00000 0.00002 0.00000 + 20 10D-1 0.00000 0.00171 0.00000 0.00000 0.00002 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00296 0.00000 0.00000 + 24 11D+1 -0.00241 0.00000 0.00000 -0.00002 0.00000 + 25 11D-1 0.00000 -0.00241 0.00000 0.00000 -0.00002 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 0.00068 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00426 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00689 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.01876 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00118 0.00000 0.00000 + 33 6PX -0.00037 0.00000 0.00000 -0.00042 0.00000 + 34 6PY 0.00000 -0.00037 0.00000 0.00000 -0.00042 + 35 6PZ 0.00000 0.00000 0.00085 0.00000 0.00000 + 36 7PX -0.00042 0.00000 0.00000 -0.00001 0.00000 + 37 7PY 0.00000 -0.00042 0.00000 0.00000 -0.00001 + 38 7PZ 0.00000 0.00000 -0.00234 0.00000 0.00000 + 39 8PX -0.00141 0.00000 0.00000 -0.00001 0.00000 + 40 8PY 0.00000 -0.00141 0.00000 0.00000 -0.00001 + 41 8PZ 0.00000 0.00000 0.00637 0.00000 0.00000 + 42 9PX 0.00007 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00007 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00064 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00302 0.00000 0.00000 + 46 10D+1 0.00131 0.00000 0.00000 0.00001 0.00000 + 47 10D-1 0.00000 0.00131 0.00000 0.00000 0.00001 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00114 0.00000 0.00000 + 51 11D+1 -0.00222 0.00000 0.00000 -0.00002 0.00000 + 52 11D-1 0.00000 -0.00222 0.00000 0.00000 -0.00002 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00446 + 12 8PX 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 + 14 8PZ -0.00072 0.00000 0.00000 0.00017 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00083 0.00000 0.00000 -0.00014 0.00000 + 18 10D 0 -0.00137 0.00000 0.00000 0.00025 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00213 0.00000 0.00000 -0.00035 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S -0.00396 0.00000 0.00000 0.00052 0.00000 + 29 2S 0.01606 0.00000 0.00000 -0.00259 0.00000 + 30 3S -0.02352 0.00000 0.00000 0.00360 0.00000 + 31 4S -0.01434 0.00000 0.00000 0.00237 0.00000 + 32 5S -0.00049 0.00000 0.00000 0.00006 0.00000 + 33 6PX 0.00000 -0.00141 0.00000 0.00000 0.00007 + 34 6PY 0.00000 0.00000 -0.00141 0.00000 0.00000 + 35 6PZ -0.00234 0.00000 0.00000 0.00637 0.00000 + 36 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 38 7PZ -0.00433 0.00000 0.00000 0.00069 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00069 0.00000 0.00000 -0.00007 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00078 0.00000 0.00000 0.00012 0.00000 + 45 10D 0 -0.00133 0.00000 0.00000 0.00018 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00214 0.00000 0.00000 -0.00032 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00016 + 18 10D 0 0.00000 -0.00026 0.00045 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00039 -0.00068 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 -0.00065 0.00105 0.00000 0.00000 + 29 2S 0.00000 0.00312 -0.00423 0.00000 0.00000 + 30 3S 0.00000 -0.00429 0.00726 0.00000 0.00000 + 31 4S 0.00000 -0.00264 0.00453 0.00000 0.00000 + 32 5S 0.00000 -0.00007 0.00015 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00131 0.00000 + 34 6PY 0.00007 0.00000 0.00000 0.00000 -0.00131 + 35 6PZ 0.00000 -0.00064 0.00302 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 38 7PZ 0.00000 -0.00078 0.00133 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00012 -0.00018 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 -0.00014 0.00024 0.00000 0.00000 + 45 10D 0 0.00000 -0.00024 0.00039 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00039 -0.00065 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00106 + 24 11D+1 0.00000 0.00000 0.00000 0.00001 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 -0.00034 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00314 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.01163 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00702 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00031 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00222 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00222 + 35 6PZ 0.00000 0.00000 -0.00114 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00002 + 38 7PZ 0.00000 0.00000 -0.00214 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00032 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00039 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00065 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00104 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 1.06603 + 29 2S 0.00000 0.00000 -0.26791 1.08807 + 30 3S 0.00000 0.00000 0.00326 -0.03254 0.12971 + 31 4S 0.00000 0.00000 0.00992 -0.04813 0.07710 + 32 5S 0.00000 0.00000 -0.00262 0.00950 0.00355 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00103 0.00501 -0.02020 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00025 -0.00442 0.02381 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00054 -0.00149 -0.00383 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00042 0.00093 0.00440 + 45 10D 0 0.00000 0.00000 -0.00035 -0.00046 0.00745 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00069 0.00411 -0.01166 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.04721 + 32 5S 0.00178 0.00027 + 33 6PX 0.00000 0.00000 0.99734 + 34 6PY 0.00000 0.00000 0.00000 0.99734 + 35 6PZ 0.00618 -0.00048 0.00000 0.00000 0.99815 + 36 7PX 0.00000 0.00000 0.00952 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00952 0.00000 + 38 7PZ 0.01415 0.00071 0.00000 0.00000 0.00348 + 39 8PX 0.00000 0.00000 -0.00128 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.00128 0.00000 + 41 8PZ -0.00208 -0.00013 0.00000 0.00000 0.00243 + 42 9PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00071 0.00000 + 44 9PZ 0.00256 0.00015 0.00000 0.00000 0.00047 + 45 10D 0 0.00429 0.00022 0.00000 0.00000 -0.00384 + 46 10D+1 0.00000 0.00000 -0.00171 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 -0.00171 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00694 -0.00029 0.00000 0.00000 0.00296 + 51 11D+1 0.00000 0.00000 0.00241 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00241 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.00009 + 37 7PY 0.00000 0.00009 + 38 7PZ 0.00000 0.00000 0.00446 + 39 8PX -0.00001 0.00000 0.00000 0.00000 + 40 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00072 0.00000 0.00000 + 42 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00137 0.00000 0.00000 + 46 10D+1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00213 0.00000 0.00000 + 51 11D+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.00017 + 42 9PX 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 + 44 9PZ -0.00014 0.00000 0.00000 0.00016 + 45 10D 0 -0.00025 0.00000 0.00000 0.00026 0.00045 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00035 0.00000 0.00000 -0.00039 -0.00068 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00000 + 47 10D-1 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00106 + 51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00001 + 52 11D-1 0.00000 0.00001 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.13205 + 2 2S -0.13287 2.17614 + 3 3S 0.00002 -0.01085 0.25943 + 4 4S 0.00040 -0.01631 0.13533 0.09442 + 5 5S -0.00004 0.00139 0.00370 0.00281 0.00054 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 0.00016 0.00009 0.00003 + 29 2S 0.00000 0.00000 -0.00729 -0.00457 -0.00121 + 30 3S 0.00016 -0.00729 0.10881 0.08111 0.00256 + 31 4S 0.00009 -0.00457 0.08111 0.06355 0.00282 + 32 5S 0.00003 -0.00121 0.00256 0.00282 -0.00018 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00051 -0.00081 -0.00001 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00012 -0.00417 0.02363 0.01032 0.00011 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00002 0.00067 -0.00445 -0.00287 -0.00003 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00001 -0.00029 0.00272 0.00235 0.00006 + 45 10D 0 0.00004 -0.00128 0.00396 0.00093 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00002 0.00129 -0.01006 -0.00297 -0.00002 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.99468 + 7 6PY 0.00000 1.99468 + 8 6PZ 0.00000 0.00000 1.99629 + 9 7PX 0.00294 0.00000 0.00000 0.00018 + 10 7PY 0.00000 0.00294 0.00000 0.00000 0.00018 + 11 7PZ 0.00000 0.00000 0.00108 0.00000 0.00000 + 12 8PX -0.00011 0.00000 0.00000 -0.00002 0.00000 + 13 8PY 0.00000 -0.00011 0.00000 0.00000 -0.00002 + 14 8PZ 0.00000 0.00000 0.00022 0.00000 0.00000 + 15 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00051 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00081 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX -0.00002 0.00000 0.00000 -0.00001 0.00000 + 37 7PY 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 38 7PZ 0.00000 0.00000 0.00031 0.00000 0.00000 + 39 8PX -0.00007 0.00000 0.00000 -0.00001 0.00000 + 40 8PY 0.00000 -0.00007 0.00000 0.00000 -0.00001 + 41 8PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00057 0.00000 0.00000 + 46 10D+1 0.00012 0.00000 0.00000 0.00001 0.00000 + 47 10D-1 0.00000 0.00012 0.00000 0.00000 0.00001 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00007 0.00000 0.00000 + 51 11D+1 -0.00028 0.00000 0.00000 -0.00003 0.00000 + 52 11D-1 0.00000 -0.00028 0.00000 0.00000 -0.00003 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00892 + 12 8PX 0.00000 0.00001 + 13 8PY 0.00000 0.00000 0.00001 + 14 8PZ -0.00097 0.00000 0.00000 0.00033 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00039 0.00000 0.00000 -0.00018 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00012 0.00000 0.00000 -0.00002 0.00000 + 29 2S -0.00417 0.00000 0.00000 0.00067 0.00000 + 30 3S 0.02363 0.00000 0.00000 -0.00445 0.00000 + 31 4S 0.01032 0.00000 0.00000 -0.00287 0.00000 + 32 5S 0.00011 0.00000 0.00000 -0.00003 0.00000 + 33 6PX 0.00000 -0.00007 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 -0.00007 0.00000 0.00000 + 35 6PZ 0.00031 0.00000 0.00000 -0.00009 0.00000 + 36 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 38 7PZ 0.00336 0.00000 0.00000 -0.00001 0.00000 + 39 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 41 8PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00020 0.00000 0.00000 0.00009 0.00000 + 45 10D 0 0.00032 0.00000 0.00000 0.00003 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00033 0.00000 0.00000 -0.00015 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00031 + 18 10D 0 0.00000 0.00000 0.00090 + 19 10D+1 0.00000 0.00000 0.00000 0.00001 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00107 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00001 0.00004 0.00000 0.00000 + 29 2S 0.00000 -0.00029 -0.00128 0.00000 0.00000 + 30 3S 0.00000 0.00272 0.00396 0.00000 0.00000 + 31 4S 0.00000 0.00235 0.00093 0.00000 0.00000 + 32 5S 0.00000 0.00006 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00012 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00012 + 35 6PZ 0.00000 -0.00001 0.00057 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 38 7PZ 0.00000 -0.00020 0.00032 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00009 0.00003 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 -0.00020 -0.00001 0.00000 0.00000 + 45 10D 0 0.00000 -0.00001 0.00002 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00006 0.00012 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00212 + 24 11D+1 0.00000 0.00000 0.00000 0.00002 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00129 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.01006 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00297 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00028 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00028 + 35 6PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 38 7PZ 0.00000 0.00000 0.00033 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00012 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00025 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Na 1S 0.00000 0.00000 2.13205 + 29 2S 0.00000 0.00000 -0.13287 2.17614 + 30 3S 0.00000 0.00000 0.00002 -0.01085 0.25943 + 31 4S 0.00000 0.00000 0.00040 -0.01631 0.13533 + 32 5S 0.00000 0.00000 -0.00004 0.00139 0.00370 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.09442 + 32 5S 0.00281 0.00054 + 33 6PX 0.00000 0.00000 1.99468 + 34 6PY 0.00000 0.00000 0.00000 1.99468 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 1.99629 + 36 7PX 0.00000 0.00000 0.00294 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00294 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00108 + 39 8PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.00011 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00022 + 42 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.00018 + 37 7PY 0.00000 0.00018 + 38 7PZ 0.00000 0.00000 0.00892 + 39 8PX -0.00002 0.00000 0.00000 0.00001 + 40 8PY 0.00000 -0.00002 0.00000 0.00000 0.00001 + 41 8PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00039 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.00033 + 42 9PX 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 + 44 9PZ -0.00018 0.00000 0.00000 0.00031 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00090 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00107 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00001 + 47 10D-1 0.00000 0.00001 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00212 + 51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00002 + 52 11D-1 0.00000 0.00002 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 2.00064 1.00032 1.00032 0.00000 + 3 3S 0.58827 0.29414 0.29414 0.00000 + 4 4S 0.36659 0.18330 0.18330 0.00000 + 5 5S 0.01253 0.00626 0.00626 0.00000 + 6 6PX 1.99728 0.99864 0.99864 0.00000 + 7 6PY 1.99728 0.99864 0.99864 0.00000 + 8 6PZ 1.99698 0.99849 0.99849 0.00000 + 9 7PX 0.00306 0.00153 0.00153 0.00000 + 10 7PY 0.00306 0.00153 0.00153 0.00000 + 11 7PZ 0.04354 0.02177 0.02177 0.00000 + 12 8PX -0.00020 -0.00010 -0.00010 0.00000 + 13 8PY -0.00020 -0.00010 -0.00010 0.00000 + 14 8PZ -0.00746 -0.00373 -0.00373 0.00000 + 15 9PX 0.00002 0.00001 0.00001 0.00000 + 16 9PY 0.00002 0.00001 0.00001 0.00000 + 17 9PZ 0.00511 0.00255 0.00255 0.00000 + 18 10D 0 0.00451 0.00225 0.00225 0.00000 + 19 10D+1 0.00013 0.00007 0.00007 0.00000 + 20 10D-1 0.00013 0.00007 0.00007 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.01069 -0.00535 -0.00535 0.00000 + 24 11D+1 -0.00030 -0.00015 -0.00015 0.00000 + 25 11D-1 -0.00030 -0.00015 -0.00015 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 1.99998 0.99999 0.99999 0.00000 + 29 2S 2.00064 1.00032 1.00032 0.00000 + 30 3S 0.58827 0.29414 0.29414 0.00000 + 31 4S 0.36659 0.18330 0.18330 0.00000 + 32 5S 0.01253 0.00626 0.00626 0.00000 + 33 6PX 1.99728 0.99864 0.99864 0.00000 + 34 6PY 1.99728 0.99864 0.99864 0.00000 + 35 6PZ 1.99698 0.99849 0.99849 0.00000 + 36 7PX 0.00306 0.00153 0.00153 0.00000 + 37 7PY 0.00306 0.00153 0.00153 0.00000 + 38 7PZ 0.04354 0.02177 0.02177 0.00000 + 39 8PX -0.00020 -0.00010 -0.00010 0.00000 + 40 8PY -0.00020 -0.00010 -0.00010 0.00000 + 41 8PZ -0.00746 -0.00373 -0.00373 0.00000 + 42 9PX 0.00002 0.00001 0.00001 0.00000 + 43 9PY 0.00002 0.00001 0.00001 0.00000 + 44 9PZ 0.00511 0.00255 0.00255 0.00000 + 45 10D 0 0.00451 0.00225 0.00225 0.00000 + 46 10D+1 0.00013 0.00007 0.00007 0.00000 + 47 10D-1 0.00013 0.00007 0.00007 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.01069 -0.00535 -0.00535 0.00000 + 51 11D+1 -0.00030 -0.00015 -0.00015 0.00000 + 52 11D-1 -0.00030 -0.00015 -0.00015 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.638618 0.361382 + 2 Na 0.361382 10.638618 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Electronic spatial extent (au): = 222.9140 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -24.8829 YY= -24.8829 ZZ= -9.9255 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.9858 YY= -4.9858 ZZ= 9.9716 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -125.5483 YYYY= -125.5483 ZZZZ= -255.2675 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -41.8494 XXZZ= -72.1661 YYZZ= -72.1661 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.123758730448D+01 E-N=-8.222822242240D+02 KE= 3.237472141537D+02 + Symmetry AG KE= 1.385967290562D+02 + Symmetry B1G KE= 9.040970298823D-37 + Symmetry B2G KE= 1.178216628359D+01 + Symmetry B3G KE= 1.178216628359D+01 + Symmetry AU KE= 3.034381107999D-36 + Symmetry B1U KE= 1.380401002533D+02 + Symmetry B2U KE= 1.177302613848D+01 + Symmetry B3U KE= 1.177302613848D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -40.461871 56.272256 + 2 (SGG)--O -40.461870 56.272023 + 3 (SGG)--O -2.782778 6.842204 + 4 (SGU)--O -2.782644 6.847361 + 5 (SGG)--O -1.504546 5.872806 + 6 (PIU)--O -1.503041 5.886513 + 7 (PIU)--O -1.503041 5.886513 + 8 (PIG)--O -1.502702 5.891083 + 9 (PIG)--O -1.502702 5.891083 + 10 (SGU)--O -1.502309 5.900433 + 11 (SGG)--O -0.166847 0.311332 + 12 (SGU)--V 0.000823 0.086284 + 13 (SGG)--V 0.011557 0.023372 + 14 (PIU)--V 0.011969 0.022291 + 15 (PIU)--V 0.011969 0.022291 + 16 (SGU)--V 0.015096 0.061366 + 17 (PIG)--V 0.019134 0.020437 + 18 (PIG)--V 0.019134 0.020437 + 19 (SGG)--V 0.027586 0.044398 + 20 (PIU)--V 0.041588 0.090226 + 21 (PIU)--V 0.041588 0.090226 + 22 (SGU)--V 0.048463 0.105987 + 23 (SGG)--V 0.054262 0.105916 + 24 (PIG)--V 0.066532 0.085754 + 25 (PIG)--V 0.066532 0.085754 + 26 (SGU)--V 0.080670 0.163765 + 27 (DLTG)--V 0.127996 0.135824 + 28 (DLTG)--V 0.127996 0.135824 + 29 (SGG)--V 0.144182 0.275487 + 30 (PIU)--V 0.148384 0.229454 + 31 (PIU)--V 0.148384 0.229454 + 32 (SGG)--V 0.164127 0.436374 + 33 (DLTU)--V 0.166139 0.174934 + 34 (DLTU)--V 0.166139 0.174934 + 35 (PIG)--V 0.168636 0.256628 + 36 (PIG)--V 0.168636 0.256628 + 37 (PIU)--V 0.178120 0.335693 + 38 (PIU)--V 0.178120 0.335693 + 39 (SGU)--V 0.182373 0.237255 + 40 (SGU)--V 0.198152 0.371217 + 41 (PIG)--V 0.260156 0.469141 + 42 (PIG)--V 0.260156 0.469141 + 43 (SGG)--V 0.318848 0.484725 + 44 (PIU)--V 0.379672 0.455223 + 45 (PIU)--V 0.379672 0.455223 + 46 (DLTG)--V 0.381455 0.443779 + 47 (DLTG)--V 0.381455 0.443779 + 48 (SGU)--V 0.393089 0.610566 + 49 (DLTU)--V 0.429103 0.497379 + 50 (DLTU)--V 0.429103 0.497379 + 51 (SGG)--V 0.458169 0.581127 + 52 (PIG)--V 0.499085 0.578172 + 53 (PIG)--V 0.499085 0.578172 + 54 (SGU)--V 0.804709 1.030950 + Total kinetic energy from orbitals= 3.237472141537D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Na(23) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:24:25 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Na2\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + \\G2\\0,1\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=- + 323.7042689\MP2=-323.7255125\MP3=-323.7305703\PUHF=-323.7042689\PMP2-0 + =-323.7255125\MP4SDQ=-323.7327079\CCSD=-323.7342364\CCSD(T)=-323.73443 + 97\RMSD=4.225e-09\PG=D*H [C*(Na1.Na1)]\\@ + + + In the race for quality, there is no finish line. + -- David T. Kearns + Job cpu time: 0 days 0 hours 2 minutes 7.2 seconds. + File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:24:25 2019. diff --git a/G09/Small_core/Molecules/avdz/Na2.xyz b/G09/Small_core/Molecules/avdz/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Small_core/Molecules/avdz/NaCl.inp b/G09/Small_core/Molecules/avdz/NaCl.inp new file mode 100644 index 0000000..ad45cce --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NaCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Small_core/Molecules/avdz/NaCl.out b/G09/Small_core/Molecules/avdz/NaCl.out new file mode 100644 index 0000000..3f14f48 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NaCl.out @@ -0,0 +1,2504 @@ + Entering Gaussian System, Link 0=g09 + Input=NaCl.inp + Output=NaCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7526.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7527. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:24:25 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Cl 1 NaCl + Variables: + NaCl 2.36076 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 35 + AtmWgt= 22.9897697 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 -8.1650000 + NMagM= 2.2175200 0.8218740 + AtZNuc= 11.0000000 17.0000000 + Leave Link 101 at Fri Apr 5 16:24:25 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.360764 + --------------------------------------------------------------------- + Stoichiometry ClNa + Framework group C*V[C*(NaCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 -1.433321 + 2 17 0 0.000000 0.000000 0.927443 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 + Leave Link 202 at Fri Apr 5 16:24:26 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 + 0.7245400000D-02 0.1000000000D+01 + Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981 + 0.6157530000D-02 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981 + 0.9730000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981 + 0.4674443000D-01 0.1000000000D+01 + Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 1.752613422340 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 1.752613422340 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 1.752613422340 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 1.752613422340 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.752613422340 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 1.752613422340 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.752613422340 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 1.752613422340 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 1.752613422340 + 0.1960000000D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 26 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 14 alpha electrons 14 beta electrons + nuclear repulsion energy 41.9169936609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:24:26 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 54 RedAO= T EigKep= 7.67D-03 NBF= 26 4 12 12 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 + Leave Link 302 at Fri Apr 5 16:24:26 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:24:26 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.16D-03 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -620.796190158976 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) + (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 16:24:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2010349. + IVT= 29496 IEndB= 29496 NGot= 33554432 MDV= 32930599 + LenX= 32930599 LenY= 32926794 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -621.402705521438 + DIIS: error= 2.56D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -621.402705521438 IErMin= 1 ErrMin= 2.56D-02 + ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-02 BMatP= 5.99D-02 + IDIUse=3 WtCom= 7.44D-01 WtEn= 2.56D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.294 Goal= None Shift= 0.000 + GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.99D-03 MaxDP=8.22D-02 OVMax= 6.14D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -621.421393191312 Delta-E= -0.018687669874 Rises=F Damp=T + DIIS: error= 1.44D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -621.421393191312 IErMin= 2 ErrMin= 1.44D-02 + ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 5.99D-02 + IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 + Coeff-Com: -0.863D+00 0.186D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.739D+00 0.174D+01 + Gap= 0.342 Goal= None Shift= 0.000 + RMSDP=1.87D-03 MaxDP=3.09D-02 DE=-1.87D-02 OVMax= 1.72D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -621.438282277966 Delta-E= -0.016889086654 Rises=F Damp=F + DIIS: error= 1.49D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -621.438282277966 IErMin= 3 ErrMin= 1.49D-03 + ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.47D-02 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 + Coeff-Com: -0.164D+00 0.313D+00 0.852D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.162D+00 0.308D+00 0.854D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=2.12D-04 MaxDP=4.25D-03 DE=-1.69D-02 OVMax= 2.74D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -621.438401785110 Delta-E= -0.000119507144 Rises=F Damp=F + DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -621.438401785110 IErMin= 4 ErrMin= 1.48D-04 + ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 1.10D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 + Coeff-Com: 0.326D-01-0.631D-01-0.183D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.326D-01-0.630D-01-0.182D+00 0.121D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=4.66D-04 DE=-1.20D-04 OVMax= 7.64D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -621.438403381996 Delta-E= -0.000001596886 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -621.438403381996 IErMin= 5 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 5.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-02-0.303D-02-0.761D-02-0.162D+00 0.117D+01 + Coeff: 0.166D-02-0.303D-02-0.761D-02-0.162D+00 0.117D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=8.49D-06 MaxDP=1.41D-04 DE=-1.60D-06 OVMax= 2.38D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -621.438403491317 Delta-E= -0.000000109321 Rises=F Damp=F + DIIS: error= 9.21D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -621.438403491317 IErMin= 6 ErrMin= 9.21D-06 + ErrMax= 9.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D-02 0.290D-02 0.925D-02-0.679D-01 0.115D-01 0.105D+01 + Coeff: -0.149D-02 0.290D-02 0.925D-02-0.679D-01 0.115D-01 0.105D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=3.27D-05 DE=-1.09D-07 OVMax= 5.44D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -621.438403497021 Delta-E= -0.000000005703 Rises=F Damp=F + DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -621.438403497021 IErMin= 7 ErrMin= 1.18D-06 + ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 1.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.389D-03-0.757D-03-0.206D-02 0.240D-01-0.636D-01-0.212D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.389D-03-0.757D-03-0.206D-02 0.240D-01-0.636D-01-0.212D+00 + Coeff: 0.125D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=5.25D-07 MaxDP=6.57D-06 DE=-5.70D-09 OVMax= 1.21D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -621.438403497288 Delta-E= -0.000000000267 Rises=F Damp=F + DIIS: error= 2.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -621.438403497288 IErMin= 8 ErrMin= 2.25D-07 + ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 8.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.315D-04 0.622D-04 0.195D-03-0.299D-02 0.115D-01 0.187D-01 + Coeff-Com: -0.240D+00 0.121D+01 + Coeff: -0.315D-04 0.622D-04 0.195D-03-0.299D-02 0.115D-01 0.187D-01 + Coeff: -0.240D+00 0.121D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=5.17D-08 MaxDP=6.73D-07 DE=-2.67D-10 OVMax= 9.62D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -621.438403497290 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.39D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -621.438403497290 IErMin= 9 ErrMin= 3.39D-08 + ErrMax= 3.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 1.16D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.617D-05-0.123D-04-0.444D-04 0.777D-03-0.328D-02-0.455D-02 + Coeff-Com: 0.752D-01-0.497D+00 0.143D+01 + Coeff: 0.617D-05-0.123D-04-0.444D-04 0.777D-03-0.328D-02-0.455D-02 + Coeff: 0.752D-01-0.497D+00 0.143D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.17D-07 DE=-2.16D-12 OVMax= 2.66D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -621.438403497292 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.49D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -621.438403497292 IErMin=10 ErrMin= 3.49D-09 + ErrMax= 3.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-16 BMatP= 3.53D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-05 0.287D-05 0.944D-05-0.160D-03 0.710D-03 0.749D-03 + Coeff-Com: -0.161D-01 0.114D+00-0.412D+00 0.131D+01 + Coeff: -0.144D-05 0.287D-05 0.944D-05-0.160D-03 0.710D-03 0.749D-03 + Coeff: -0.161D-01 0.114D+00-0.412D+00 0.131D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.41D-09 MaxDP=1.35D-08 DE=-2.39D-12 OVMax= 3.28D-08 + + SCF Done: E(ROHF) = -621.438403497 A.U. after 10 cycles + NFock= 10 Conv=0.14D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.214609613531D+02 PE=-1.570560588364D+03 EE= 2.857442298524D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:24:27 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 6.16D-03 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.42D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Largest valence mixing into a core orbital is 1.42D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Range of M.O.s used for correlation: 3 54 + NBasis= 54 NAE= 14 NBE= 14 NFC= 2 NFV= 0 + NROrb= 52 NOA= 12 NOB= 12 NVA= 40 NVB= 40 + Singles contribution to E2= -0.3451354058D-16 + Leave Link 801 at Fri Apr 5 16:24:28 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 12 LenV= 33303530 + LASXX= 180402 LTotXX= 180402 LenRXX= 180402 + LTotAB= 204486 MaxLAS= 1067664 LenRXY= 1067664 + NonZer= 1120080 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3410754 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 12 LenV= 33303530 + LASXX= 180402 LTotXX= 180402 LenRXX= 1067664 + LTotAB= 120804 MaxLAS= 1067664 LenRXY= 120804 + NonZer= 1120080 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3351156 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.9530824301D-02 E2= -0.2284543658D-01 + alpha-beta T2 = 0.4875871255D-01 E2= -0.1212025779D+00 + beta-beta T2 = 0.9530824301D-02 E2= -0.2284543658D-01 + ANorm= 0.1033353938D+01 + E2 = -0.1668934511D+00 EUMP2 = -0.62160529694840D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.62143840350D+03 E(PMP2)= -0.62160529695D+03 + Leave Link 804 at Fri Apr 5 16:24:30 2019, MaxMem= 33554432 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1929589. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.15125027D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.4696291D-02 conv= 1.00D-05. + RLE energy= -0.1634148621 + E3= -0.11572390D-01 EROMP3= -0.62161686934D+03 + E4(SDQ)= 0.69034165D-03 ROMP4(SDQ)= -0.62161617900D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16334081 E(Corr)= -621.60174431 + NORM(A)= 0.10317324D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.7232571D-01 conv= 1.00D-05. + RLE energy= -0.1673850693 + DE(Corr)= -0.17478210 E(CORR)= -621.61318560 Delta=-1.14D-02 + NORM(A)= 0.10333435D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.2278252D-01 conv= 1.00D-05. + RLE energy= -0.1720848599 + DE(Corr)= -0.17552949 E(CORR)= -621.61393298 Delta=-7.47D-04 + NORM(A)= 0.10356552D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.1474241D-02 conv= 1.00D-05. + RLE energy= -0.1786260608 + DE(Corr)= -0.17643106 E(CORR)= -621.61483456 Delta=-9.02D-04 + NORM(A)= 0.10394710D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.5168003D-02 conv= 1.00D-05. + RLE energy= -0.1770470589 + DE(Corr)= -0.17781517 E(CORR)= -621.61621867 Delta=-1.38D-03 + NORM(A)= 0.10385811D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.2500018D-03 conv= 1.00D-05. + RLE energy= -0.1776182906 + DE(Corr)= -0.17750002 E(CORR)= -621.61590352 Delta= 3.15D-04 + NORM(A)= 0.10389630D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 8.6264356D-04 conv= 1.00D-05. + RLE energy= -0.1776166420 + DE(Corr)= -0.17761615 E(CORR)= -621.61601965 Delta=-1.16D-04 + NORM(A)= 0.10389722D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.5479509D-04 conv= 1.00D-05. + RLE energy= -0.1776162508 + DE(Corr)= -0.17761702 E(CORR)= -621.61602052 Delta=-8.65D-07 + NORM(A)= 0.10389728D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.4941935D-04 conv= 1.00D-05. + RLE energy= -0.1776167219 + DE(Corr)= -0.17761645 E(CORR)= -621.61601995 Delta= 5.65D-07 + NORM(A)= 0.10389731D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.4013385D-05 conv= 1.00D-05. + RLE energy= -0.1776165050 + DE(Corr)= -0.17761664 E(CORR)= -621.61602013 Delta=-1.82D-07 + NORM(A)= 0.10389731D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.0947187D-05 conv= 1.00D-05. + RLE energy= -0.1776165883 + DE(Corr)= -0.17761658 E(CORR)= -621.61602008 Delta= 5.52D-08 + NORM(A)= 0.10389729D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.5388814D-06 conv= 1.00D-05. + RLE energy= -0.1776165959 + DE(Corr)= -0.17761659 E(CORR)= -621.61602009 Delta=-1.13D-08 + NORM(A)= 0.10389730D+01 + CI/CC converged in 12 iterations to DelEn=-1.13D-08 Conv= 1.00D-07 ErrA1= 7.54D-06 Conv= 1.00D-05 + Largest amplitude= 2.93D-02 + Time for triples= 33.96 seconds. + T4(CCSD)= -0.43478920D-02 + T5(CCSD)= 0.10570423D-03 + CCSD(T)= -0.62162026228D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:26:43 2019, MaxMem= 33554432 cpu: 46.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.70467 -40.50126 -10.42981 -7.89624 -7.89541 + Alpha occ. eigenvalues -- -7.89541 -2.82447 -1.54673 -1.54661 -1.54661 + Alpha occ. eigenvalues -- -0.94258 -0.37060 -0.35260 -0.35260 + Alpha virt. eigenvalues -- -0.02059 0.01116 0.01116 0.01362 0.02666 + Alpha virt. eigenvalues -- 0.04121 0.04121 0.06737 0.12263 0.12263 + Alpha virt. eigenvalues -- 0.12593 0.13525 0.13815 0.13815 0.17667 + Alpha virt. eigenvalues -- 0.17667 0.21819 0.21819 0.22532 0.26161 + Alpha virt. eigenvalues -- 0.36889 0.36889 0.39509 0.39509 0.40435 + Alpha virt. eigenvalues -- 0.53763 0.57655 0.57655 0.66308 0.66308 + Alpha virt. eigenvalues -- 0.69695 1.06331 1.06331 1.22616 1.40631 + Alpha virt. eigenvalues -- 1.51492 1.51492 1.58388 1.58388 1.61323 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.70467 -40.50126 -10.42981 -7.89624 -7.89541 + 1 1 Na 1S 0.00000 1.00257 0.00001 -0.00001 0.00000 + 2 2S -0.00001 -0.01067 -0.00012 0.00029 0.00000 + 3 3S 0.00001 -0.00096 0.00040 0.00205 0.00000 + 4 4S -0.00019 0.00024 -0.00351 0.00058 0.00000 + 5 5S 0.00003 -0.00006 0.00049 -0.00008 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 8 6PZ 0.00001 -0.00008 0.00016 0.00010 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00010 + 11 7PZ 0.00003 -0.00044 0.00077 0.00206 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00032 + 14 8PZ -0.00014 -0.00003 -0.00266 0.00021 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 17 9PZ 0.00003 0.00002 0.00063 -0.00002 0.00000 + 18 10D 0 0.00010 -0.00018 0.00179 0.00053 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00031 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00008 -0.00003 -0.00139 0.00041 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00028 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 1.00143 0.00000 -0.27911 -0.00043 0.00000 + 29 2S -0.00493 -0.00001 1.03749 0.00161 0.00000 + 30 3S 0.00095 -0.00001 0.03832 -0.00022 0.00000 + 31 4S -0.00090 0.00007 -0.01911 0.00007 0.00000 + 32 5S 0.00049 0.00063 0.00939 -0.00322 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.99959 + 35 6PZ -0.00001 0.00000 -0.00140 0.99954 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00077 + 38 7PZ 0.00000 0.00001 -0.00038 0.00084 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00176 + 41 8PZ 0.00005 -0.00017 0.00115 0.00244 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00075 + 44 9PZ -0.00006 -0.00024 -0.00111 0.00038 0.00000 + 45 10D 0 0.00000 0.00002 0.00001 -0.00009 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00007 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.00002 -0.00005 -0.00023 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00007 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -7.89541 -2.82447 -1.54673 -1.54661 -1.54661 + 1 1 Na 1S 0.00000 -0.24518 -0.00388 0.00000 0.00000 + 2 2S 0.00000 1.03118 0.01796 0.00000 0.00000 + 3 3S 0.00000 0.01730 0.00522 0.00000 0.00000 + 4 4S 0.00000 -0.00792 0.00980 0.00000 0.00000 + 5 5S 0.00000 0.00203 -0.00237 0.00000 0.00000 + 6 6PX -0.00001 0.00000 0.00000 0.00000 0.99889 + 7 6PY 0.00000 0.00000 0.00000 0.99889 0.00000 + 8 6PZ 0.00000 -0.01573 0.99801 0.00000 0.00000 + 9 7PX -0.00010 0.00000 0.00000 0.00000 0.00753 + 10 7PY 0.00000 0.00000 0.00000 0.00753 0.00000 + 11 7PZ 0.00000 0.00165 0.01700 0.00000 0.00000 + 12 8PX 0.00032 0.00000 0.00000 0.00000 -0.00148 + 13 8PY 0.00000 0.00000 0.00000 -0.00148 0.00000 + 14 8PZ 0.00000 0.00118 -0.00019 0.00000 0.00000 + 15 9PX -0.00005 0.00000 0.00000 0.00000 0.00059 + 16 9PY 0.00000 0.00000 0.00000 0.00059 0.00000 + 17 9PZ 0.00000 -0.00051 -0.00014 0.00000 0.00000 + 18 10D 0 0.00000 0.00039 -0.00291 0.00000 0.00000 + 19 10D+1 -0.00031 0.00000 0.00000 0.00000 -0.00505 + 20 10D-1 0.00000 0.00000 0.00000 -0.00505 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00069 0.00436 0.00000 0.00000 + 24 11D+1 0.00028 0.00000 0.00000 0.00000 0.00393 + 25 11D-1 0.00000 0.00000 0.00000 0.00393 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00014 0.00190 0.00000 0.00000 + 29 2S 0.00000 -0.00070 -0.00724 0.00000 0.00000 + 30 3S 0.00000 0.00044 0.01040 0.00000 0.00000 + 31 4S 0.00000 0.00124 0.01580 0.00000 0.00000 + 32 5S 0.00000 -0.00505 -0.02219 0.00000 0.00000 + 33 6PX 0.99959 0.00000 0.00000 0.00000 -0.00068 + 34 6PY 0.00000 0.00000 0.00000 -0.00068 0.00000 + 35 6PZ 0.00000 0.00065 0.00473 0.00000 0.00000 + 36 7PX 0.00077 0.00000 0.00000 0.00000 0.00143 + 37 7PY 0.00000 0.00000 0.00000 0.00143 0.00000 + 38 7PZ 0.00000 -0.00145 -0.01176 0.00000 0.00000 + 39 8PX 0.00176 0.00000 0.00000 0.00000 0.00181 + 40 8PY 0.00000 0.00000 0.00000 0.00181 0.00000 + 41 8PZ 0.00000 0.00031 0.00037 0.00000 0.00000 + 42 9PX -0.00075 0.00000 0.00000 0.00000 -0.00227 + 43 9PY 0.00000 0.00000 0.00000 -0.00227 0.00000 + 44 9PZ 0.00000 0.00209 0.00764 0.00000 0.00000 + 45 10D 0 0.00000 0.00090 0.00394 0.00000 0.00000 + 46 10D+1 -0.00007 0.00000 0.00000 0.00000 -0.00097 + 47 10D-1 0.00000 0.00000 0.00000 -0.00097 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00003 -0.00445 0.00000 0.00000 + 51 11D+1 -0.00007 0.00000 0.00000 0.00000 -0.00047 + 52 11D-1 0.00000 0.00000 0.00000 -0.00047 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O O V + Eigenvalues -- -0.94258 -0.37060 -0.35260 -0.35260 -0.02059 + 1 1 Na 1S 0.00560 -0.01624 0.00000 0.00000 0.01761 + 2 2S -0.03267 0.09635 0.00000 0.00000 -0.09988 + 3 3S 0.00540 -0.11437 0.00000 0.00000 0.22225 + 4 4S -0.00363 0.03029 0.00000 0.00000 0.40667 + 5 5S 0.00034 -0.00660 0.00000 0.00000 0.41193 + 6 6PX 0.00000 0.00000 0.00000 -0.02867 0.00000 + 7 6PY 0.00000 0.00000 -0.02867 0.00000 0.00000 + 8 6PZ -0.05728 0.08689 0.00000 0.00000 0.05638 + 9 7PX 0.00000 0.00000 0.00000 0.04203 0.00000 + 10 7PY 0.00000 0.00000 0.04203 0.00000 0.00000 + 11 7PZ -0.00047 -0.04087 0.00000 0.00000 -0.09750 + 12 8PX 0.00000 0.00000 0.00000 -0.01072 0.00000 + 13 8PY 0.00000 0.00000 -0.01072 0.00000 0.00000 + 14 8PZ -0.00023 0.00952 0.00000 0.00000 -0.31754 + 15 9PX 0.00000 0.00000 0.00000 0.00261 0.00000 + 16 9PY 0.00000 0.00000 0.00261 0.00000 0.00000 + 17 9PZ -0.00042 -0.00163 0.00000 0.00000 -0.15431 + 18 10D 0 -0.00004 -0.01161 0.00000 0.00000 0.00818 + 19 10D+1 0.00000 0.00000 0.00000 0.02589 0.00000 + 20 10D-1 0.00000 0.00000 0.02589 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00021 0.00329 0.00000 0.00000 0.05124 + 24 11D+1 0.00000 0.00000 0.00000 -0.00457 0.00000 + 25 11D-1 0.00000 0.00000 -0.00457 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.08177 0.00595 0.00000 0.00000 -0.00305 + 29 2S -0.30489 -0.01331 0.00000 0.00000 0.01030 + 30 3S 0.47794 0.05110 0.00000 0.00000 -0.02073 + 31 4S 0.56593 0.02987 0.00000 0.00000 -0.01887 + 32 5S 0.04693 0.00949 0.00000 0.00000 -0.11210 + 33 6PX 0.00000 0.00000 0.00000 -0.25245 0.00000 + 34 6PY 0.00000 0.00000 -0.25245 0.00000 0.00000 + 35 6PZ 0.00699 -0.25026 0.00000 0.00000 -0.02324 + 36 7PX 0.00000 0.00000 0.00000 0.60249 0.00000 + 37 7PY 0.00000 0.00000 0.60249 0.00000 0.00000 + 38 7PZ -0.01095 0.59206 0.00000 0.00000 0.05496 + 39 8PX 0.00000 0.00000 0.00000 0.48306 0.00000 + 40 8PY 0.00000 0.00000 0.48306 0.00000 0.00000 + 41 8PZ -0.03287 0.49334 0.00000 0.00000 0.06195 + 42 9PX 0.00000 0.00000 0.00000 0.07518 0.00000 + 43 9PY 0.00000 0.00000 0.07518 0.00000 0.00000 + 44 9PZ -0.00031 0.04252 0.00000 0.00000 0.10384 + 45 10D 0 0.00386 -0.00938 0.00000 0.00000 0.00401 + 46 10D+1 0.00000 0.00000 0.00000 -0.00746 0.00000 + 47 10D-1 0.00000 0.00000 -0.00746 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.01152 -0.03531 0.00000 0.00000 -0.01362 + 51 11D+1 0.00000 0.00000 0.00000 -0.02272 0.00000 + 52 11D-1 0.00000 0.00000 -0.02272 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.01116 0.01116 0.01362 0.02666 0.04121 + 1 1 Na 1S 0.00000 0.00000 0.01293 0.00465 0.00000 + 2 2S 0.00000 0.00000 -0.08955 -0.01851 0.00000 + 3 3S 0.00000 0.00000 0.05393 0.12203 0.00000 + 4 4S 0.00000 0.00000 1.16324 1.55283 0.00000 + 5 5S 0.00000 0.00000 -0.95476 -1.46798 0.00000 + 6 6PX -0.01987 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.01987 0.00000 0.00000 -0.04950 + 8 6PZ 0.00000 0.00000 0.03681 0.02178 0.00000 + 9 7PX 0.08381 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.08381 0.00000 0.00000 0.02435 + 11 7PZ 0.00000 0.00000 0.00519 0.19876 0.00000 + 12 8PX -0.02924 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.02924 0.00000 0.00000 1.35671 + 14 8PZ 0.00000 0.00000 -0.44586 0.26335 0.00000 + 15 9PX 1.00804 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 1.00804 0.00000 0.00000 -0.87764 + 17 9PZ 0.00000 0.00000 0.97176 -0.73130 0.00000 + 18 10D 0 0.00000 0.00000 0.04190 0.00862 0.00000 + 19 10D+1 0.02107 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.02107 0.00000 0.00000 0.01365 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00331 0.24696 0.00000 + 24 11D+1 -0.09773 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 -0.09773 0.00000 0.00000 -0.20956 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 -0.00267 0.00108 0.00000 + 29 2S 0.00000 0.00000 0.00854 -0.01044 0.00000 + 30 3S 0.00000 0.00000 -0.01890 -0.00275 0.00000 + 31 4S 0.00000 0.00000 -0.01371 0.09634 0.00000 + 32 5S 0.00000 0.00000 -0.18739 -0.72790 0.00000 + 33 6PX 0.01111 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.01111 0.00000 0.00000 0.02020 + 35 6PZ 0.00000 0.00000 -0.01417 -0.00740 0.00000 + 36 7PX -0.02909 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 -0.02909 0.00000 0.00000 -0.05445 + 38 7PZ 0.00000 0.00000 0.03086 0.01661 0.00000 + 39 8PX -0.01055 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 -0.01055 0.00000 0.00000 -0.00654 + 41 8PZ 0.00000 0.00000 0.06728 0.03433 0.00000 + 42 9PX -0.05849 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 -0.05849 0.00000 0.00000 -0.17975 + 44 9PZ 0.00000 0.00000 0.10220 0.37364 0.00000 + 45 10D 0 0.00000 0.00000 0.00463 0.00497 0.00000 + 46 10D+1 -0.00215 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 -0.00215 0.00000 0.00000 -0.00454 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.01543 -0.01734 0.00000 + 51 11D+1 0.00556 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00556 0.00000 0.00000 -0.00251 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.04121 0.06737 0.12263 0.12263 0.12593 + 1 1 Na 1S 0.00000 0.01348 0.00000 0.00000 -0.02781 + 2 2S 0.00000 -0.07093 0.00000 0.00000 0.08159 + 3 3S 0.00000 0.22871 0.00000 0.00000 -0.97537 + 4 4S 0.00000 0.81150 0.00000 0.00000 2.39469 + 5 5S 0.00000 -0.25326 0.00000 0.00000 -0.92467 + 6 6PX -0.04950 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.01483 0.00000 0.00000 -0.09035 + 9 7PX 0.02435 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.17340 0.00000 0.00000 1.35678 + 12 8PX 1.35671 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 1.51396 0.00000 0.00000 -0.94707 + 15 9PX -0.87764 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -0.68047 0.00000 0.00000 0.24955 + 18 10D 0 0.00000 0.04772 0.00000 0.00000 0.25482 + 19 10D+1 0.01365 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.27943 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 -0.27943 0.00000 + 23 11D 0 0.00000 -0.29828 0.00000 0.00000 -0.60169 + 24 11D+1 -0.20956 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 1.21018 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 1.21018 0.00000 + 28 2 Cl 1S 0.00000 -0.00977 0.00000 0.00000 0.00030 + 29 2S 0.00000 0.01268 0.00000 0.00000 -0.00070 + 30 3S 0.00000 -0.09784 0.00000 0.00000 0.00255 + 31 4S 0.00000 0.10963 0.00000 0.00000 0.01924 + 32 5S 0.00000 -0.69651 0.00000 0.00000 -0.66761 + 33 6PX 0.02020 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 -0.02339 0.00000 0.00000 0.01170 + 36 7PX -0.05445 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.05471 0.00000 0.00000 -0.04100 + 39 8PX -0.00654 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.08201 0.00000 0.00000 0.12692 + 42 9PX -0.17975 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.04382 0.00000 0.00000 0.71344 + 45 10D 0 0.00000 -0.00285 0.00000 0.00000 0.00983 + 46 10D+1 -0.00454 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.01996 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.01996 0.00000 + 50 11D 0 0.00000 -0.00831 0.00000 0.00000 -0.07943 + 51 11D+1 -0.00251 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 -0.01887 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 -0.01887 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.13525 0.13815 0.13815 0.17667 0.17667 + 1 1 Na 1S 0.01330 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.09099 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.07347 0.00000 0.00000 0.00000 0.00000 + 4 4S -3.02862 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.66710 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.08041 0.00000 -0.15371 + 7 6PY 0.00000 0.08041 0.00000 -0.15371 0.00000 + 8 6PZ 0.02483 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 -0.61576 0.00000 1.25776 + 10 7PY 0.00000 -0.61576 0.00000 1.25776 0.00000 + 11 7PZ -1.10529 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 1.43867 0.00000 -0.72863 + 13 8PY 0.00000 1.43867 0.00000 -0.72863 0.00000 + 14 8PZ -1.45918 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 -0.43593 0.00000 0.26722 + 16 9PY 0.00000 -0.43593 0.00000 0.26722 0.00000 + 17 9PZ 0.40319 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.10214 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 -0.23063 0.00000 -0.40281 + 20 10D-1 0.00000 -0.23063 0.00000 -0.40281 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -1.61087 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 1.41078 0.00000 1.00518 + 25 11D-1 0.00000 1.41078 0.00000 1.00518 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00683 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00594 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.09064 0.00000 0.00000 0.00000 0.00000 + 31 4S -0.26477 0.00000 0.00000 0.00000 0.00000 + 32 5S 3.47613 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.01776 0.00000 0.05285 + 34 6PY 0.00000 0.01776 0.00000 0.05285 0.00000 + 35 6PZ -0.03761 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 -0.04455 0.00000 -0.11647 + 37 7PY 0.00000 -0.04455 0.00000 -0.11647 0.00000 + 38 7PZ 0.10285 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 -0.03739 0.00000 -0.27427 + 40 8PY 0.00000 -0.03739 0.00000 -0.27427 0.00000 + 41 8PZ 0.00143 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 -0.87012 0.00000 -0.18302 + 43 9PY 0.00000 -0.87012 0.00000 -0.18302 0.00000 + 44 9PZ -0.82681 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00075 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 -0.00026 0.00000 -0.02249 + 47 10D-1 0.00000 -0.00026 0.00000 -0.02249 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.02296 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 -0.00123 0.00000 -0.01734 + 52 11D-1 0.00000 -0.00123 0.00000 -0.01734 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.21819 0.21819 0.22532 0.26161 0.36889 + 1 1 Na 1S 0.00000 0.00000 0.01410 0.01473 0.00000 + 2 2S 0.00000 0.00000 0.12863 -0.17212 0.00000 + 3 3S 0.00000 0.00000 1.70218 -0.36990 0.00000 + 4 4S 0.00000 0.00000 -1.52033 -0.04291 0.00000 + 5 5S 0.00000 0.00000 0.12043 0.14602 0.00000 + 6 6PX 0.04016 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.04016 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.04977 -0.09710 0.00000 + 9 7PX -0.68225 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.68225 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.36616 0.63312 0.00000 + 12 8PX -0.72741 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.72741 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -1.05295 -0.09022 0.00000 + 15 9PX 0.05237 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.05237 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.08458 0.16425 0.00000 + 18 10D 0 0.00000 0.00000 -0.28773 -0.84580 0.00000 + 19 10D+1 -0.02336 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -0.02336 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 1.61278 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.44845 1.33270 0.00000 + 24 11D+1 -0.91866 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 -0.91866 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 -1.11956 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 -0.01175 -0.01270 0.00000 + 29 2S 0.00000 0.00000 0.07260 0.07871 0.00000 + 30 3S 0.00000 0.00000 -0.03300 -0.03562 0.00000 + 31 4S 0.00000 0.00000 -0.47415 -0.52895 0.00000 + 32 5S 0.00000 0.00000 1.22164 0.25688 0.00000 + 33 6PX 0.05057 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.05057 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.01907 -0.06270 0.00000 + 36 7PX -0.09121 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 -0.09121 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.01335 0.14075 0.00000 + 39 8PX -0.47219 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 -0.47219 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.40531 0.26562 0.00000 + 42 9PX 2.28266 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 2.28266 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 1.60083 -1.16211 0.00000 + 45 10D 0 0.00000 0.00000 0.02824 -0.01259 0.00000 + 46 10D+1 0.04556 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.04556 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.02141 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00330 0.01809 0.00000 + 51 11D+1 -0.04625 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.04625 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.03916 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.36889 0.39509 0.39509 0.40435 0.53763 + 1 1 Na 1S 0.00000 0.00000 0.00000 -0.00599 -0.03071 + 2 2S 0.00000 0.00000 0.00000 -0.14551 -0.18517 + 3 3S 0.00000 0.00000 0.00000 -1.34254 -3.32267 + 4 4S 0.00000 0.00000 0.00000 -1.75810 -0.69810 + 5 5S 0.00000 0.00000 0.00000 0.24715 0.18766 + 6 6PX 0.00000 0.00000 -0.01604 0.00000 0.00000 + 7 6PY 0.00000 -0.01604 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.04298 0.10590 + 9 7PX 0.00000 0.00000 0.08835 0.00000 0.00000 + 10 7PY 0.00000 0.08835 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 -1.14420 -3.36474 + 12 8PX 0.00000 0.00000 -0.52410 0.00000 0.00000 + 13 8PY 0.00000 -0.52410 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 -1.21296 0.09593 + 15 9PX 0.00000 0.00000 0.09765 0.00000 0.00000 + 16 9PY 0.00000 0.09765 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.29772 0.02058 + 18 10D 0 0.00000 0.00000 0.00000 1.17554 -1.92765 + 19 10D+1 0.00000 0.00000 1.78434 0.00000 0.00000 + 20 10D-1 0.00000 1.78434 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 1.61278 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -1.45204 0.26654 + 24 11D+1 0.00000 0.00000 -1.52123 0.00000 0.00000 + 25 11D-1 0.00000 -1.52123 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 -1.11956 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00000 -0.01430 0.00598 + 29 2S 0.00000 0.00000 0.00000 0.18404 -0.06779 + 30 3S 0.00000 0.00000 0.00000 0.09672 -0.02583 + 31 4S 0.00000 0.00000 0.00000 -1.93601 0.61642 + 32 5S 0.00000 0.00000 0.00000 5.02252 4.13393 + 33 6PX 0.00000 0.00000 0.05481 0.00000 0.00000 + 34 6PY 0.00000 0.05481 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.02782 0.06986 + 36 7PX 0.00000 0.00000 -0.11976 0.00000 0.00000 + 37 7PY 0.00000 -0.11976 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 -0.08153 -0.13542 + 39 8PX 0.00000 0.00000 -0.48974 0.00000 0.00000 + 40 8PY 0.00000 -0.48974 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.15935 -1.30003 + 42 9PX 0.00000 0.00000 0.90298 0.00000 0.00000 + 43 9PY 0.00000 0.90298 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 -1.04739 -1.36598 + 45 10D 0 0.00000 0.00000 0.00000 -0.02943 -0.10163 + 46 10D+1 0.00000 0.00000 -0.08323 0.00000 0.00000 + 47 10D-1 0.00000 -0.08323 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.02141 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 -0.17975 -0.26346 + 51 11D+1 0.00000 0.00000 0.04652 0.00000 0.00000 + 52 11D-1 0.00000 0.04652 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.03916 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 0.57655 0.57655 0.66308 0.66308 0.69695 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.01061 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.54735 + 3 3S 0.00000 0.00000 0.00000 0.00000 -4.90351 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.48646 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.20096 + 6 6PX 0.00000 0.00000 -0.00469 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.00469 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.08073 + 9 7PX 0.00000 0.00000 0.69153 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.69153 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -3.78854 + 12 8PX 0.00000 0.00000 -0.11769 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 -0.11769 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.11385 + 15 9PX 0.00000 0.00000 0.05835 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.05835 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.09460 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -1.38485 + 19 10D+1 0.00000 0.00000 0.88271 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.88271 0.00000 + 21 10D+2 -0.24463 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 -0.24463 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.08307 + 24 11D+1 0.00000 0.00000 -0.21504 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.21504 0.00000 + 26 11D+2 -0.01128 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 -0.01128 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00838 + 29 2S 0.00000 0.00000 0.00000 0.00000 -0.01608 + 30 3S 0.00000 0.00000 0.00000 0.00000 -0.12783 + 31 4S 0.00000 0.00000 0.00000 0.00000 -0.00507 + 32 5S 0.00000 0.00000 0.00000 0.00000 5.68397 + 33 6PX 0.00000 0.00000 0.02417 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.02417 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.08995 + 36 7PX 0.00000 0.00000 -0.07250 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.07250 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.25678 + 39 8PX 0.00000 0.00000 -0.12430 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.12430 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.86456 + 42 9PX 0.00000 0.00000 -0.42193 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.42193 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 -2.65722 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.10779 + 46 10D+1 0.00000 0.00000 0.11447 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.11447 0.00000 + 48 10D+2 0.09846 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.09846 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 1.09037 + 51 11D+1 0.00000 0.00000 1.16584 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 1.16584 0.00000 + 53 11D+2 0.96182 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.96182 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 1.06331 1.06331 1.22616 1.40631 1.51492 + 1 1 Na 1S 0.00000 0.00000 -0.00702 -0.00305 0.00000 + 2 2S 0.00000 0.00000 -0.41785 -0.00178 0.00000 + 3 3S 0.00000 0.00000 -3.86032 -0.42445 0.00000 + 4 4S 0.00000 0.00000 -0.82728 0.95947 0.00000 + 5 5S 0.00000 0.00000 0.13272 -0.12283 0.00000 + 6 6PX -0.00191 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.00191 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.11057 -0.05234 0.00000 + 9 7PX -0.18931 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.18931 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -3.65057 -0.47041 0.00000 + 12 8PX 0.42897 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.42897 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.23005 0.75482 0.00000 + 15 9PX -0.06996 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.06996 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.04941 -0.17099 0.00000 + 18 10D 0 0.00000 0.00000 -1.09659 -0.62454 0.00000 + 19 10D+1 -0.54496 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -0.54496 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.05489 + 23 11D 0 0.00000 0.00000 -0.50020 0.40660 0.00000 + 24 11D+1 0.43897 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.43897 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.05935 + 28 2 Cl 1S 0.00000 0.00000 -0.00193 -0.13964 0.00000 + 29 2S 0.00000 0.00000 -0.01909 -0.48546 0.00000 + 30 3S 0.00000 0.00000 -0.05205 -2.46957 0.00000 + 31 4S 0.00000 0.00000 0.03182 4.13536 0.00000 + 32 5S 0.00000 0.00000 5.47136 -2.21254 0.00000 + 33 6PX 0.31471 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.31471 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.30629 -0.02204 0.00000 + 36 7PX -1.32994 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 -1.32994 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 1.39728 0.11443 0.00000 + 39 8PX 1.79596 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 1.79596 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -2.88463 -0.46771 0.00000 + 42 9PX -0.93275 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 -0.93275 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -1.09003 0.17754 0.00000 + 45 10D 0 0.00000 0.00000 0.20679 -0.24048 0.00000 + 46 10D+1 -0.02767 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 -0.02767 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 1.24580 + 50 11D 0 0.00000 0.00000 0.31988 0.18217 0.00000 + 51 11D+1 -0.16012 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.16012 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 -0.84625 + 51 52 53 54 + V V V V + Eigenvalues -- 1.51492 1.58388 1.58388 1.61323 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.01081 + 2 2S 0.00000 0.00000 0.00000 -0.40622 + 3 3S 0.00000 0.00000 0.00000 -2.46303 + 4 4S 0.00000 0.00000 0.00000 -0.39294 + 5 5S 0.00000 0.00000 0.00000 0.10066 + 6 6PX 0.00000 0.00000 -0.01707 0.00000 + 7 6PY 0.00000 -0.01707 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.13140 + 9 7PX 0.00000 0.00000 -0.41278 0.00000 + 10 7PY 0.00000 -0.41278 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 -1.81764 + 12 8PX 0.00000 0.00000 0.03039 0.00000 + 13 8PY 0.00000 0.03039 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 -0.12501 + 15 9PX 0.00000 0.00000 -0.02294 0.00000 + 16 9PY 0.00000 -0.02294 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.07073 + 18 10D 0 0.00000 0.00000 0.00000 -0.35721 + 19 10D+1 0.00000 0.00000 -0.35690 0.00000 + 20 10D-1 0.00000 -0.35690 0.00000 0.00000 + 21 10D+2 0.05489 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.20020 + 24 11D+1 0.00000 0.00000 -0.01893 0.00000 + 25 11D-1 0.00000 -0.01893 0.00000 0.00000 + 26 11D+2 0.05935 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00000 0.02813 + 29 2S 0.00000 0.00000 0.00000 0.10748 + 30 3S 0.00000 0.00000 0.00000 0.51154 + 31 4S 0.00000 0.00000 0.00000 -1.03827 + 32 5S 0.00000 0.00000 0.00000 3.47856 + 33 6PX 0.00000 0.00000 0.01348 0.00000 + 34 6PY 0.00000 0.01348 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 -0.06141 + 36 7PX 0.00000 0.00000 -0.07033 0.00000 + 37 7PY 0.00000 -0.07033 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.31272 + 39 8PX 0.00000 0.00000 0.17797 0.00000 + 40 8PY 0.00000 0.17797 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 -0.85721 + 42 9PX 0.00000 0.00000 0.27646 0.00000 + 43 9PY 0.00000 0.27646 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 -1.22585 + 45 10D 0 0.00000 0.00000 0.00000 -1.24700 + 46 10D+1 0.00000 0.00000 1.28962 0.00000 + 47 10D-1 0.00000 1.28962 0.00000 0.00000 + 48 10D+2 1.24580 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 1.18910 + 51 11D+1 0.00000 0.00000 -1.11477 0.00000 + 52 11D-1 0.00000 -1.11477 0.00000 0.00000 + 53 11D+2 -0.84625 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06558 + 2 2S -0.26533 1.07411 + 3 3S -0.00334 0.00675 0.01344 + 4 4S 0.00163 -0.00495 -0.00357 0.00110 + 5 5S -0.00044 0.00140 0.00078 -0.00024 0.00005 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00183 0.01194 -0.00531 0.01275 -0.00299 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00025 -0.00191 0.00479 -0.00108 0.00023 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00048 0.00214 -0.00107 0.00029 -0.00006 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00017 -0.00067 0.00017 -0.00005 0.00001 + 18 10D 0 -0.00007 -0.00077 0.00132 -0.00039 0.00009 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00027 0.00111 -0.00034 0.00014 -0.00003 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00032 -0.00189 -0.00033 0.00069 -0.00013 + 29 2S -0.00129 0.00770 0.00025 -0.00300 0.00051 + 30 3S 0.00169 -0.01006 -0.00319 -0.00022 -0.00018 + 31 4S 0.00239 -0.01404 -0.00026 -0.00094 -0.00005 + 32 5S 0.00207 -0.00623 -0.00104 -0.00010 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00392 -0.02329 0.03074 -0.00698 0.00157 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ -0.00926 0.05570 -0.06786 0.01787 -0.00389 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00844 0.04893 -0.05659 0.01506 -0.00327 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00148 0.00640 -0.00479 0.00135 -0.00030 + 45 10D 0 -0.00004 -0.00003 0.00113 -0.00027 0.00006 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00063 -0.00383 0.00408 -0.00116 0.00025 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99861 + 7 6PY 0.00000 0.99861 + 8 6PZ 0.00000 0.00000 1.00710 + 9 7PX 0.00632 0.00000 0.00000 0.00182 + 10 7PY 0.00000 0.00632 0.00000 0.00000 0.00182 + 11 7PZ 0.00000 0.00000 0.01341 0.00000 0.00000 + 12 8PX -0.00118 0.00000 0.00000 -0.00046 0.00000 + 13 8PY 0.00000 -0.00118 0.00000 0.00000 -0.00046 + 14 8PZ 0.00000 0.00000 0.00063 0.00000 0.00000 + 15 9PX 0.00052 0.00000 0.00000 0.00011 0.00000 + 16 9PY 0.00000 0.00052 0.00000 0.00000 0.00011 + 17 9PZ 0.00000 0.00000 -0.00025 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.00392 0.00000 0.00000 + 19 10D+1 -0.00579 0.00000 0.00000 0.00105 0.00000 + 20 10D-1 0.00000 -0.00579 0.00000 0.00000 0.00105 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00464 0.00000 0.00000 + 24 11D+1 0.00406 0.00000 0.00000 -0.00016 0.00000 + 25 11D-1 0.00000 0.00406 0.00000 0.00000 -0.00016 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 -0.00231 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00926 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.01255 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.01407 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.02393 0.00000 0.00000 + 33 6PX 0.00655 0.00000 0.00000 -0.01072 0.00000 + 34 6PY 0.00000 0.00655 0.00000 0.00000 -0.01072 + 35 6PZ 0.00000 0.00000 -0.01733 0.00000 0.00000 + 36 7PX -0.01584 0.00000 0.00000 0.02533 0.00000 + 37 7PY 0.00000 -0.01584 0.00000 0.00000 0.02533 + 38 7PZ 0.00000 0.00000 0.04036 0.00000 0.00000 + 39 8PX -0.01204 0.00000 0.00000 0.02032 0.00000 + 40 8PY 0.00000 -0.01204 0.00000 0.00000 0.02032 + 41 8PZ 0.00000 0.00000 0.04511 0.00000 0.00000 + 42 9PX -0.00443 0.00000 0.00000 0.00314 0.00000 + 43 9PY 0.00000 -0.00443 0.00000 0.00000 0.00314 + 44 9PZ 0.00000 0.00000 0.01131 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00288 0.00000 0.00000 + 46 10D+1 -0.00076 0.00000 0.00000 -0.00032 0.00000 + 47 10D-1 0.00000 -0.00076 0.00000 0.00000 -0.00032 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00817 0.00000 0.00000 + 51 11D+1 0.00018 0.00000 0.00000 -0.00096 0.00000 + 52 11D-1 0.00000 0.00018 0.00000 0.00000 -0.00096 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00197 + 12 8PX 0.00000 0.00012 + 13 8PY 0.00000 0.00000 0.00012 + 14 8PZ -0.00039 0.00000 0.00000 0.00010 + 15 9PX 0.00000 -0.00003 0.00000 0.00000 0.00001 + 16 9PY 0.00000 0.00000 -0.00003 0.00000 0.00000 + 17 9PZ 0.00006 0.00000 0.00000 -0.00002 0.00000 + 18 10D 0 0.00043 0.00000 0.00000 -0.00011 0.00000 + 19 10D+1 0.00000 -0.00027 0.00000 0.00000 0.00006 + 20 10D-1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00006 0.00000 0.00000 0.00004 0.00000 + 24 11D+1 0.00000 0.00004 0.00000 0.00000 -0.00001 + 25 11D-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S -0.00044 0.00000 0.00000 0.00064 0.00000 + 29 2S 0.00137 0.00000 0.00000 -0.00281 0.00000 + 30 3S -0.00211 0.00000 0.00000 0.00027 0.00000 + 31 4S -0.00123 0.00000 0.00000 0.00020 0.00000 + 32 5S -0.00079 0.00000 0.00000 0.00005 0.00000 + 33 6PX 0.00000 0.00303 0.00000 0.00000 -0.00071 + 34 6PY 0.00000 0.00000 0.00303 0.00000 0.00000 + 35 6PZ 0.01236 0.00000 0.00000 -0.00216 0.00000 + 36 7PX 0.00000 -0.00646 0.00000 0.00000 0.00157 + 37 7PY 0.00000 0.00000 -0.00646 0.00000 0.00000 + 38 7PZ -0.02439 0.00000 0.00000 0.00564 0.00000 + 39 8PX 0.00000 -0.00518 0.00000 0.00000 0.00126 + 40 8PY 0.00000 0.00000 -0.00518 0.00000 0.00000 + 41 8PZ -0.02013 0.00000 0.00000 0.00470 0.00000 + 42 9PX 0.00000 -0.00080 0.00000 0.00000 0.00019 + 43 9PY 0.00000 0.00000 -0.00080 0.00000 0.00000 + 44 9PZ -0.00160 0.00000 0.00000 0.00041 0.00000 + 45 10D 0 0.00045 0.00000 0.00000 -0.00009 0.00000 + 46 10D+1 0.00000 0.00008 0.00000 0.00000 -0.00002 + 47 10D-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00136 0.00000 0.00000 -0.00034 0.00000 + 51 11D+1 0.00000 0.00024 0.00000 0.00000 -0.00006 + 52 11D-1 0.00000 0.00000 0.00024 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00001 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00002 0.00015 + 19 10D+1 0.00000 0.00000 0.00000 0.00070 + 20 10D-1 0.00006 0.00000 0.00000 0.00000 0.00070 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00001 -0.00005 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 + 25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00014 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 -0.00019 -0.00048 0.00000 0.00000 + 29 2S 0.00000 0.00080 0.00204 0.00000 0.00000 + 30 3S 0.00000 -0.00026 -0.00057 0.00000 0.00000 + 31 4S 0.00000 -0.00030 -0.00045 0.00000 0.00000 + 32 5S 0.00000 -0.00002 -0.00003 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00684 0.00000 + 34 6PY -0.00071 0.00000 0.00000 0.00000 -0.00684 + 35 6PZ 0.00000 0.00038 0.00342 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.01559 0.00000 + 37 7PY 0.00157 0.00000 0.00000 0.00000 0.01559 + 38 7PZ 0.00000 -0.00096 -0.00684 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.01250 0.00000 + 40 8PY 0.00126 0.00000 0.00000 0.00000 0.01250 + 41 8PZ 0.00000 -0.00079 -0.00572 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00196 0.00000 + 43 9PY 0.00019 0.00000 0.00000 0.00000 0.00196 + 44 9PZ 0.00000 -0.00007 -0.00052 0.00000 0.00000 + 45 10D 0 0.00000 0.00001 0.00010 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00019 0.00000 + 47 10D-1 -0.00002 0.00000 0.00000 0.00000 -0.00019 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00005 0.00042 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00059 0.00000 + 52 11D-1 -0.00006 0.00000 0.00000 0.00000 -0.00059 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00003 + 24 11D+1 0.00000 0.00000 0.00000 0.00004 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00032 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00145 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00006 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00008 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00009 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00143 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00143 + 35 6PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00275 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00275 + 38 7PZ 0.00000 0.00000 0.00190 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00220 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00220 + 41 8PZ 0.00000 0.00000 0.00163 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00035 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00035 + 44 9PZ 0.00000 0.00000 0.00018 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00003 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00003 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00014 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00010 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 1.08750 + 29 2S 0.00000 0.00000 -0.31954 1.16960 + 30 3S 0.00000 0.00000 0.02966 -0.10673 0.23262 + 31 4S 0.00000 0.00000 0.05091 -0.19288 0.27144 + 32 5S 0.00000 0.00000 0.00172 -0.00454 0.02304 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00097 0.00132 -0.00967 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00271 -0.00485 0.02489 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00002 0.00465 0.00955 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00049 -0.00168 0.00206 + 45 10D 0 0.00000 0.00000 0.00026 -0.00107 0.00141 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00074 -0.00306 0.00366 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.32178 + 32 5S 0.02631 0.00291 + 33 6PX 0.00000 0.00000 1.06292 + 34 6PY 0.00000 0.00000 0.00000 1.06292 + 35 6PZ -0.00335 -0.00538 0.00000 0.00000 1.06179 + 36 7PX 0.00000 0.00000 -0.15133 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.15133 0.00000 + 38 7PZ 0.01131 0.00537 0.00000 0.00000 -0.14746 + 39 8PX 0.00000 0.00000 -0.12019 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.12019 0.00000 + 41 8PZ -0.00388 0.00313 0.00000 0.00000 -0.12126 + 42 9PX 0.00000 0.00000 -0.01973 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.01973 0.00000 + 44 9PZ 0.00124 0.00020 0.00000 0.00000 -0.01023 + 45 10D 0 0.00197 0.00000 0.00000 0.00000 0.00230 + 46 10D+1 0.00000 0.00000 0.00181 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00181 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00540 0.00030 0.00000 0.00000 0.00867 + 51 11D+1 0.00000 0.00000 0.00567 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00567 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.36300 + 37 7PY 0.00000 0.36300 + 38 7PZ 0.00000 0.00000 0.35080 + 39 8PX 0.29104 0.00000 0.00000 0.23336 + 40 8PY 0.00000 0.29104 0.00000 0.00000 0.23336 + 41 8PZ 0.00000 0.00000 0.29244 0.00000 0.00000 + 42 9PX 0.04529 0.00000 0.00000 0.03631 0.00000 + 43 9PY 0.00000 0.04529 0.00000 0.00000 0.03631 + 44 9PZ 0.00000 0.00000 0.02509 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00564 0.00000 0.00000 + 46 10D+1 -0.00449 0.00000 0.00000 -0.00360 0.00000 + 47 10D-1 0.00000 -0.00449 0.00000 0.00000 -0.00360 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.02098 0.00000 0.00000 + 51 11D+1 -0.01369 0.00000 0.00000 -0.01098 0.00000 + 52 11D-1 0.00000 -0.01369 0.00000 0.00000 -0.01098 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.24447 + 42 9PX 0.00000 0.00566 + 43 9PY 0.00000 0.00000 0.00566 + 44 9PZ 0.02099 0.00000 0.00000 0.00187 + 45 10D 0 -0.00475 0.00000 0.00000 -0.00037 0.00012 + 46 10D+1 0.00000 -0.00056 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.00056 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.01780 0.00000 0.00000 -0.00154 0.00036 + 51 11D+1 0.00000 -0.00171 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 -0.00171 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00006 + 47 10D-1 0.00000 0.00006 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00140 + 51 11D+1 0.00017 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00017 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00052 + 52 11D-1 0.00000 0.00052 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06558 + 2 2S -0.26533 1.07411 + 3 3S -0.00334 0.00675 0.01344 + 4 4S 0.00163 -0.00495 -0.00357 0.00110 + 5 5S -0.00044 0.00140 0.00078 -0.00024 0.00005 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00183 0.01194 -0.00531 0.01275 -0.00299 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00025 -0.00191 0.00479 -0.00108 0.00023 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00048 0.00214 -0.00107 0.00029 -0.00006 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00017 -0.00067 0.00017 -0.00005 0.00001 + 18 10D 0 -0.00007 -0.00077 0.00132 -0.00039 0.00009 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00027 0.00111 -0.00034 0.00014 -0.00003 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00032 -0.00189 -0.00033 0.00069 -0.00013 + 29 2S -0.00129 0.00770 0.00025 -0.00300 0.00051 + 30 3S 0.00169 -0.01006 -0.00319 -0.00022 -0.00018 + 31 4S 0.00239 -0.01404 -0.00026 -0.00094 -0.00005 + 32 5S 0.00207 -0.00623 -0.00104 -0.00010 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00392 -0.02329 0.03074 -0.00698 0.00157 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ -0.00926 0.05570 -0.06786 0.01787 -0.00389 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00844 0.04893 -0.05659 0.01506 -0.00327 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00148 0.00640 -0.00479 0.00135 -0.00030 + 45 10D 0 -0.00004 -0.00003 0.00113 -0.00027 0.00006 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00063 -0.00383 0.00408 -0.00116 0.00025 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99861 + 7 6PY 0.00000 0.99861 + 8 6PZ 0.00000 0.00000 1.00710 + 9 7PX 0.00632 0.00000 0.00000 0.00182 + 10 7PY 0.00000 0.00632 0.00000 0.00000 0.00182 + 11 7PZ 0.00000 0.00000 0.01341 0.00000 0.00000 + 12 8PX -0.00118 0.00000 0.00000 -0.00046 0.00000 + 13 8PY 0.00000 -0.00118 0.00000 0.00000 -0.00046 + 14 8PZ 0.00000 0.00000 0.00063 0.00000 0.00000 + 15 9PX 0.00052 0.00000 0.00000 0.00011 0.00000 + 16 9PY 0.00000 0.00052 0.00000 0.00000 0.00011 + 17 9PZ 0.00000 0.00000 -0.00025 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.00392 0.00000 0.00000 + 19 10D+1 -0.00579 0.00000 0.00000 0.00105 0.00000 + 20 10D-1 0.00000 -0.00579 0.00000 0.00000 0.00105 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00464 0.00000 0.00000 + 24 11D+1 0.00406 0.00000 0.00000 -0.00016 0.00000 + 25 11D-1 0.00000 0.00406 0.00000 0.00000 -0.00016 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 -0.00231 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00926 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.01255 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.01407 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.02393 0.00000 0.00000 + 33 6PX 0.00655 0.00000 0.00000 -0.01072 0.00000 + 34 6PY 0.00000 0.00655 0.00000 0.00000 -0.01072 + 35 6PZ 0.00000 0.00000 -0.01733 0.00000 0.00000 + 36 7PX -0.01584 0.00000 0.00000 0.02533 0.00000 + 37 7PY 0.00000 -0.01584 0.00000 0.00000 0.02533 + 38 7PZ 0.00000 0.00000 0.04036 0.00000 0.00000 + 39 8PX -0.01204 0.00000 0.00000 0.02032 0.00000 + 40 8PY 0.00000 -0.01204 0.00000 0.00000 0.02032 + 41 8PZ 0.00000 0.00000 0.04511 0.00000 0.00000 + 42 9PX -0.00443 0.00000 0.00000 0.00314 0.00000 + 43 9PY 0.00000 -0.00443 0.00000 0.00000 0.00314 + 44 9PZ 0.00000 0.00000 0.01131 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00288 0.00000 0.00000 + 46 10D+1 -0.00076 0.00000 0.00000 -0.00032 0.00000 + 47 10D-1 0.00000 -0.00076 0.00000 0.00000 -0.00032 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00817 0.00000 0.00000 + 51 11D+1 0.00018 0.00000 0.00000 -0.00096 0.00000 + 52 11D-1 0.00000 0.00018 0.00000 0.00000 -0.00096 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00197 + 12 8PX 0.00000 0.00012 + 13 8PY 0.00000 0.00000 0.00012 + 14 8PZ -0.00039 0.00000 0.00000 0.00010 + 15 9PX 0.00000 -0.00003 0.00000 0.00000 0.00001 + 16 9PY 0.00000 0.00000 -0.00003 0.00000 0.00000 + 17 9PZ 0.00006 0.00000 0.00000 -0.00002 0.00000 + 18 10D 0 0.00043 0.00000 0.00000 -0.00011 0.00000 + 19 10D+1 0.00000 -0.00027 0.00000 0.00000 0.00006 + 20 10D-1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00006 0.00000 0.00000 0.00004 0.00000 + 24 11D+1 0.00000 0.00004 0.00000 0.00000 -0.00001 + 25 11D-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S -0.00044 0.00000 0.00000 0.00064 0.00000 + 29 2S 0.00137 0.00000 0.00000 -0.00281 0.00000 + 30 3S -0.00211 0.00000 0.00000 0.00027 0.00000 + 31 4S -0.00123 0.00000 0.00000 0.00020 0.00000 + 32 5S -0.00079 0.00000 0.00000 0.00005 0.00000 + 33 6PX 0.00000 0.00303 0.00000 0.00000 -0.00071 + 34 6PY 0.00000 0.00000 0.00303 0.00000 0.00000 + 35 6PZ 0.01236 0.00000 0.00000 -0.00216 0.00000 + 36 7PX 0.00000 -0.00646 0.00000 0.00000 0.00157 + 37 7PY 0.00000 0.00000 -0.00646 0.00000 0.00000 + 38 7PZ -0.02439 0.00000 0.00000 0.00564 0.00000 + 39 8PX 0.00000 -0.00518 0.00000 0.00000 0.00126 + 40 8PY 0.00000 0.00000 -0.00518 0.00000 0.00000 + 41 8PZ -0.02013 0.00000 0.00000 0.00470 0.00000 + 42 9PX 0.00000 -0.00080 0.00000 0.00000 0.00019 + 43 9PY 0.00000 0.00000 -0.00080 0.00000 0.00000 + 44 9PZ -0.00160 0.00000 0.00000 0.00041 0.00000 + 45 10D 0 0.00045 0.00000 0.00000 -0.00009 0.00000 + 46 10D+1 0.00000 0.00008 0.00000 0.00000 -0.00002 + 47 10D-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00136 0.00000 0.00000 -0.00034 0.00000 + 51 11D+1 0.00000 0.00024 0.00000 0.00000 -0.00006 + 52 11D-1 0.00000 0.00000 0.00024 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00001 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00002 0.00015 + 19 10D+1 0.00000 0.00000 0.00000 0.00070 + 20 10D-1 0.00006 0.00000 0.00000 0.00000 0.00070 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00001 -0.00005 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 + 25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00014 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 -0.00019 -0.00048 0.00000 0.00000 + 29 2S 0.00000 0.00080 0.00204 0.00000 0.00000 + 30 3S 0.00000 -0.00026 -0.00057 0.00000 0.00000 + 31 4S 0.00000 -0.00030 -0.00045 0.00000 0.00000 + 32 5S 0.00000 -0.00002 -0.00003 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00684 0.00000 + 34 6PY -0.00071 0.00000 0.00000 0.00000 -0.00684 + 35 6PZ 0.00000 0.00038 0.00342 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.01559 0.00000 + 37 7PY 0.00157 0.00000 0.00000 0.00000 0.01559 + 38 7PZ 0.00000 -0.00096 -0.00684 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.01250 0.00000 + 40 8PY 0.00126 0.00000 0.00000 0.00000 0.01250 + 41 8PZ 0.00000 -0.00079 -0.00572 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00196 0.00000 + 43 9PY 0.00019 0.00000 0.00000 0.00000 0.00196 + 44 9PZ 0.00000 -0.00007 -0.00052 0.00000 0.00000 + 45 10D 0 0.00000 0.00001 0.00010 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00019 0.00000 + 47 10D-1 -0.00002 0.00000 0.00000 0.00000 -0.00019 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00005 0.00042 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00059 0.00000 + 52 11D-1 -0.00006 0.00000 0.00000 0.00000 -0.00059 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00003 + 24 11D+1 0.00000 0.00000 0.00000 0.00004 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00032 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00145 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00006 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00008 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00009 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00143 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00143 + 35 6PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00275 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00275 + 38 7PZ 0.00000 0.00000 0.00190 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00220 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00220 + 41 8PZ 0.00000 0.00000 0.00163 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00035 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00035 + 44 9PZ 0.00000 0.00000 0.00018 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00003 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00003 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00014 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00010 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 1.08750 + 29 2S 0.00000 0.00000 -0.31954 1.16960 + 30 3S 0.00000 0.00000 0.02966 -0.10673 0.23262 + 31 4S 0.00000 0.00000 0.05091 -0.19288 0.27144 + 32 5S 0.00000 0.00000 0.00172 -0.00454 0.02304 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00097 0.00132 -0.00967 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00271 -0.00485 0.02489 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00002 0.00465 0.00955 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00049 -0.00168 0.00206 + 45 10D 0 0.00000 0.00000 0.00026 -0.00107 0.00141 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00074 -0.00306 0.00366 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.32178 + 32 5S 0.02631 0.00291 + 33 6PX 0.00000 0.00000 1.06292 + 34 6PY 0.00000 0.00000 0.00000 1.06292 + 35 6PZ -0.00335 -0.00538 0.00000 0.00000 1.06179 + 36 7PX 0.00000 0.00000 -0.15133 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.15133 0.00000 + 38 7PZ 0.01131 0.00537 0.00000 0.00000 -0.14746 + 39 8PX 0.00000 0.00000 -0.12019 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.12019 0.00000 + 41 8PZ -0.00388 0.00313 0.00000 0.00000 -0.12126 + 42 9PX 0.00000 0.00000 -0.01973 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.01973 0.00000 + 44 9PZ 0.00124 0.00020 0.00000 0.00000 -0.01023 + 45 10D 0 0.00197 0.00000 0.00000 0.00000 0.00230 + 46 10D+1 0.00000 0.00000 0.00181 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00181 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00540 0.00030 0.00000 0.00000 0.00867 + 51 11D+1 0.00000 0.00000 0.00567 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00567 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.36300 + 37 7PY 0.00000 0.36300 + 38 7PZ 0.00000 0.00000 0.35080 + 39 8PX 0.29104 0.00000 0.00000 0.23336 + 40 8PY 0.00000 0.29104 0.00000 0.00000 0.23336 + 41 8PZ 0.00000 0.00000 0.29244 0.00000 0.00000 + 42 9PX 0.04529 0.00000 0.00000 0.03631 0.00000 + 43 9PY 0.00000 0.04529 0.00000 0.00000 0.03631 + 44 9PZ 0.00000 0.00000 0.02509 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00564 0.00000 0.00000 + 46 10D+1 -0.00449 0.00000 0.00000 -0.00360 0.00000 + 47 10D-1 0.00000 -0.00449 0.00000 0.00000 -0.00360 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.02098 0.00000 0.00000 + 51 11D+1 -0.01369 0.00000 0.00000 -0.01098 0.00000 + 52 11D-1 0.00000 -0.01369 0.00000 0.00000 -0.01098 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.24447 + 42 9PX 0.00000 0.00566 + 43 9PY 0.00000 0.00000 0.00566 + 44 9PZ 0.02099 0.00000 0.00000 0.00187 + 45 10D 0 -0.00475 0.00000 0.00000 -0.00037 0.00012 + 46 10D+1 0.00000 -0.00056 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.00056 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.01780 0.00000 0.00000 -0.00154 0.00036 + 51 11D+1 0.00000 -0.00171 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 -0.00171 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00006 + 47 10D-1 0.00000 0.00006 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00140 + 51 11D+1 0.00017 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00017 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00052 + 52 11D-1 0.00000 0.00052 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.13115 + 2 2S -0.13159 2.14823 + 3 3S -0.00002 0.00225 0.02688 + 4 4S 0.00007 -0.00168 -0.00627 0.00220 + 5 5S -0.00001 0.00020 0.00081 -0.00038 0.00011 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000 + 29 2S 0.00000 0.00000 0.00002 -0.00026 0.00003 + 30 3S 0.00000 -0.00004 -0.00118 -0.00008 -0.00004 + 31 4S 0.00001 -0.00079 -0.00018 -0.00060 -0.00002 + 32 5S 0.00005 -0.00133 -0.00118 -0.00012 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00061 0.00005 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 -0.00063 0.01331 -0.00144 0.00006 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00021 -0.01150 0.03631 -0.00485 0.00023 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00008 -0.00267 0.00593 -0.00116 0.00008 + 45 10D 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00002 -0.00122 0.00092 -0.00007 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.99721 + 7 6PY 0.00000 1.99721 + 8 6PZ 0.00000 0.00000 2.01420 + 9 7PX 0.00195 0.00000 0.00000 0.00365 + 10 7PY 0.00000 0.00195 0.00000 0.00000 0.00365 + 11 7PZ 0.00000 0.00000 0.00415 0.00000 0.00000 + 12 8PX -0.00011 0.00000 0.00000 -0.00062 0.00000 + 13 8PY 0.00000 -0.00011 0.00000 0.00000 -0.00062 + 14 8PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 15 9PX 0.00001 0.00000 0.00000 0.00005 0.00000 + 16 9PY 0.00000 0.00001 0.00000 0.00000 0.00005 + 17 9PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00001 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00023 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00118 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00261 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00019 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00019 + 35 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 36 7PX -0.00007 0.00000 0.00000 0.00451 0.00000 + 37 7PY 0.00000 -0.00007 0.00000 0.00000 0.00451 + 38 7PZ 0.00000 0.00000 -0.00151 0.00000 0.00000 + 39 8PX -0.00067 0.00000 0.00000 0.01253 0.00000 + 40 8PY 0.00000 -0.00067 0.00000 0.00000 0.01253 + 41 8PZ 0.00000 0.00000 -0.01019 0.00000 0.00000 + 42 9PX -0.00042 0.00000 0.00000 0.00353 0.00000 + 43 9PY 0.00000 -0.00042 0.00000 0.00000 0.00353 + 44 9PZ 0.00000 0.00000 -0.00078 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00015 0.00000 0.00000 + 46 10D+1 0.00001 0.00000 0.00000 0.00004 0.00000 + 47 10D-1 0.00000 0.00001 0.00000 0.00000 0.00004 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00232 0.00000 0.00000 + 51 11D+1 -0.00002 0.00000 0.00000 0.00050 0.00000 + 52 11D-1 0.00000 -0.00002 0.00000 0.00000 0.00050 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00393 + 12 8PX 0.00000 0.00023 + 13 8PY 0.00000 0.00000 0.00023 + 14 8PZ -0.00053 0.00000 0.00000 0.00020 + 15 9PX 0.00000 -0.00004 0.00000 0.00000 0.00001 + 16 9PY 0.00000 0.00000 -0.00004 0.00000 0.00000 + 17 9PZ 0.00003 0.00000 0.00000 -0.00002 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S -0.00001 0.00000 0.00000 0.00001 0.00000 + 29 2S 0.00025 0.00000 0.00000 -0.00029 0.00000 + 30 3S -0.00140 0.00000 0.00000 0.00011 0.00000 + 31 4S -0.00128 0.00000 0.00000 0.00014 0.00000 + 32 5S -0.00093 0.00000 0.00000 0.00006 0.00000 + 33 6PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 35 6PZ -0.00033 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 -0.00071 0.00000 0.00000 0.00005 + 37 7PY 0.00000 0.00000 -0.00071 0.00000 0.00000 + 38 7PZ 0.00576 0.00000 0.00000 0.00013 0.00000 + 39 8PX 0.00000 -0.00229 0.00000 0.00000 0.00019 + 40 8PY 0.00000 0.00000 -0.00229 0.00000 0.00000 + 41 8PZ 0.01061 0.00000 0.00000 0.00057 0.00000 + 42 9PX 0.00000 -0.00099 0.00000 0.00000 0.00012 + 43 9PY 0.00000 0.00000 -0.00099 0.00000 0.00000 + 44 9PZ 0.00015 0.00000 0.00000 0.00022 0.00000 + 45 10D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00002 0.00000 0.00000 0.00003 0.00000 + 51 11D+1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00001 + 17 9PZ 0.00000 0.00001 + 18 10D 0 0.00000 0.00000 0.00029 + 19 10D+1 0.00000 0.00000 0.00000 0.00139 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00139 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00008 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00022 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 29 2S 0.00000 0.00003 0.00050 0.00000 0.00000 + 30 3S 0.00000 -0.00003 -0.00045 0.00000 0.00000 + 31 4S 0.00000 -0.00007 -0.00045 0.00000 0.00000 + 32 5S 0.00000 -0.00001 -0.00002 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00028 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00028 + 35 6PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00588 0.00000 + 37 7PY 0.00005 0.00000 0.00000 0.00000 0.00588 + 38 7PZ 0.00000 -0.00002 0.00193 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.01196 0.00000 + 40 8PY 0.00019 0.00000 0.00000 0.00000 0.01196 + 41 8PZ 0.00000 -0.00009 0.00133 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00160 0.00000 + 43 9PY 0.00012 0.00000 0.00000 0.00000 0.00160 + 44 9PZ 0.00000 -0.00003 -0.00018 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00005 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00005 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00041 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00041 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00006 + 24 11D+1 0.00000 0.00000 0.00000 0.00007 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00027 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00004 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00007 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00007 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00084 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00084 + 38 7PZ 0.00000 0.00000 0.00010 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00203 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00203 + 41 8PZ 0.00000 0.00000 0.00048 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00043 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00043 + 44 9PZ 0.00000 0.00000 0.00013 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Cl 1S 0.00000 0.00000 2.17500 + 29 2S 0.00000 0.00000 -0.17654 2.33919 + 30 3S 0.00000 0.00000 -0.00312 -0.03533 0.46523 + 31 4S 0.00000 0.00000 0.00472 -0.11865 0.45796 + 32 5S 0.00000 0.00000 0.00007 -0.00125 0.02302 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.64357 + 32 5S 0.04143 0.00582 + 33 6PX 0.00000 0.00000 2.12584 + 34 6PY 0.00000 0.00000 0.00000 2.12584 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 2.12359 + 36 7PX 0.00000 0.00000 -0.10296 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.10296 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.10033 + 39 8PX 0.00000 0.00000 -0.02153 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.02153 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02172 + 42 9PX 0.00000 0.00000 -0.00083 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00083 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.72599 + 37 7PY 0.00000 0.72599 + 38 7PZ 0.00000 0.00000 0.70159 + 39 8PX 0.36053 0.00000 0.00000 0.46671 + 40 8PY 0.00000 0.36053 0.00000 0.00000 0.46671 + 41 8PZ 0.00000 0.00000 0.36227 0.00000 0.00000 + 42 9PX 0.01829 0.00000 0.00000 0.04600 0.00000 + 43 9PY 0.00000 0.01829 0.00000 0.00000 0.04600 + 44 9PZ 0.00000 0.00000 0.01013 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.48894 + 42 9PX 0.00000 0.01132 + 43 9PY 0.00000 0.00000 0.01132 + 44 9PZ 0.02659 0.00000 0.00000 0.00374 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00024 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00043 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00011 + 47 10D-1 0.00000 0.00011 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00280 + 51 11D+1 0.00020 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00020 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00103 + 52 11D-1 0.00000 0.00103 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.99925 0.99962 0.99962 0.00000 + 3 3S 0.07706 0.03853 0.03853 0.00000 + 4 4S -0.01457 -0.00729 -0.00729 0.00000 + 5 5S 0.00106 0.00053 0.00053 0.00000 + 6 6PX 1.99790 0.99895 0.99895 0.00000 + 7 6PY 1.99790 0.99895 0.99895 0.00000 + 8 6PZ 1.99977 0.99988 0.99988 0.00000 + 9 7PX 0.02595 0.01297 0.01297 0.00000 + 10 7PY 0.02595 0.01297 0.01297 0.00000 + 11 7PZ 0.02039 0.01019 0.01019 0.00000 + 12 8PX -0.00451 -0.00226 -0.00226 0.00000 + 13 8PY -0.00451 -0.00226 -0.00226 0.00000 + 14 8PZ 0.00068 0.00034 0.00034 0.00000 + 15 9PX 0.00040 0.00020 0.00020 0.00000 + 16 9PY 0.00040 0.00020 0.00020 0.00000 + 17 9PZ -0.00024 -0.00012 -0.00012 0.00000 + 18 10D 0 0.00267 0.00133 0.00133 0.00000 + 19 10D+1 0.02079 0.01039 0.01039 0.00000 + 20 10D-1 0.02079 0.01039 0.01039 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00048 0.00024 0.00024 0.00000 + 24 11D+1 -0.00342 -0.00171 -0.00171 0.00000 + 25 11D-1 -0.00342 -0.00171 -0.00171 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 2.00011 1.00006 1.00006 0.00000 + 29 2S 2.00743 1.00371 1.00371 0.00000 + 30 3S 0.90446 0.45223 0.45223 0.00000 + 31 4S 1.02468 0.51234 0.51234 0.00000 + 32 5S 0.06294 0.03147 0.03147 0.00000 + 33 6PX 2.00013 1.00006 1.00006 0.00000 + 34 6PY 2.00013 1.00006 1.00006 0.00000 + 35 6PZ 2.00009 1.00005 1.00005 0.00000 + 36 7PX 1.01069 0.50534 0.50534 0.00000 + 37 7PY 1.01069 0.50534 0.50534 0.00000 + 38 7PZ 0.99134 0.49567 0.49567 0.00000 + 39 8PX 0.87142 0.43571 0.43571 0.00000 + 40 8PY 0.87142 0.43571 0.43571 0.00000 + 41 8PZ 0.87920 0.43960 0.43960 0.00000 + 42 9PX 0.07819 0.03909 0.03909 0.00000 + 43 9PY 0.07819 0.03909 0.03909 0.00000 + 44 9PZ 0.04179 0.02090 0.02090 0.00000 + 45 10D 0 0.00089 0.00045 0.00045 0.00000 + 46 10D+1 0.00040 0.00020 0.00020 0.00000 + 47 10D-1 0.00040 0.00020 0.00020 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00054 0.00027 0.00027 0.00000 + 51 11D+1 0.00207 0.00104 0.00104 0.00000 + 52 11D-1 0.00207 0.00104 0.00104 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.070519 0.090213 + 2 Cl 0.090213 17.749054 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.839268 0.000000 + 2 Cl -0.839268 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.839268 0.000000 + 2 Cl -0.839268 0.000000 + Electronic spatial extent (au): = 169.7009 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -9.3638 Tot= 9.3638 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.4073 YY= -19.4073 ZZ= -10.6585 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.9163 YY= -2.9163 ZZ= 5.8325 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -42.9809 XYY= 0.0000 + XXY= 0.0000 XXZ= -9.5597 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -9.5597 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -25.4194 YYYY= -25.4194 ZZZZ= -113.0584 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.4731 XXZZ= -26.5165 YYZZ= -26.5165 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.191699366092D+01 E-N=-1.570560588350D+03 KE= 6.214609613531D+02 + Symmetry A1 KE= 5.072182298174D+02 + Symmetry A2 KE=-4.563167905521D-52 + Symmetry B1 KE= 5.712136576785D+01 + Symmetry B2 KE= 5.712136576785D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.704667 137.134040 + 2 O -40.501263 56.271295 + 3 O -10.429807 21.780644 + 4 O -7.896241 20.642928 + 5 O -7.895405 20.644830 + 6 O -7.895405 20.644830 + 7 O -2.824471 6.843537 + 8 O -1.546726 5.883051 + 9 O -1.546609 5.891381 + 10 O -1.546609 5.891381 + 11 O -0.942577 2.960152 + 12 O -0.370598 2.093467 + 13 O -0.352603 2.024472 + 14 O -0.352603 2.024472 + 15 V -0.020589 0.126914 + 16 V 0.011160 0.023951 + 17 V 0.011160 0.023951 + 18 V 0.013617 0.085638 + 19 V 0.026655 0.031163 + 20 V 0.041210 0.099032 + 21 V 0.041210 0.099032 + 22 V 0.067372 0.165973 + 23 V 0.122633 0.147061 + 24 V 0.122633 0.147061 + 25 V 0.125934 0.329266 + 26 V 0.135246 0.235151 + 27 V 0.138150 0.220071 + 28 V 0.138150 0.220071 + 29 V 0.176667 0.458480 + 30 V 0.176667 0.458480 + 31 V 0.218194 0.281678 + 32 V 0.218194 0.281678 + 33 V 0.225319 0.325872 + 34 V 0.261611 0.634445 + 35 V 0.368885 0.464712 + 36 V 0.368885 0.464712 + 37 V 0.395087 0.601011 + 38 V 0.395087 0.601011 + 39 V 0.404352 0.695723 + 40 V 0.537630 0.948631 + 41 V 0.576546 0.760942 + 42 V 0.576546 0.760942 + 43 V 0.663084 0.901006 + 44 V 0.663084 0.901006 + 45 V 0.696947 1.224894 + 46 V 1.063306 3.579612 + 47 V 1.063306 3.579612 + 48 V 1.226163 3.790536 + 49 V 1.406315 4.271565 + 50 V 1.514923 2.451918 + 51 V 1.514923 2.451918 + 52 V 1.583880 2.514406 + 53 V 1.583880 2.514406 + 54 V 1.613229 2.881935 + Total kinetic energy from orbitals= 6.214609613531D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:26:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1Na1\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,1\Na\Cl,1,2.3607642\\Version=ES64L-G09RevD.01\State=1-SG\HF + =-621.4384035\MP2=-621.6052969\MP3=-621.6168693\PUHF=-621.4384035\PMP2 + -0=-621.6052969\MP4SDQ=-621.616179\CCSD=-621.6160201\CCSD(T)=-621.6202 + 623\RMSD=1.411e-09\PG=C*V [C*(Na1Cl1)]\\@ + + + DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. + THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... + CHARLES SCHULZ 'PEANUTS' + Job cpu time: 0 days 0 hours 0 minutes 51.2 seconds. + File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:26:43 2019. diff --git a/G09/Small_core/Molecules/avdz/NaCl.xyz b/G09/Small_core/Molecules/avdz/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Small_core/Molecules/avdz/O2.inp b/G09/Small_core/Molecules/avdz/O2.inp new file mode 100644 index 0000000..17c4fb2 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/O2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Small_core/Molecules/avdz/O2.out b/G09/Small_core/Molecules/avdz/O2.out new file mode 100644 index 0000000..61a66cd --- /dev/null +++ b/G09/Small_core/Molecules/avdz/O2.out @@ -0,0 +1,2064 @@ + Entering Gaussian System, Link 0=g09 + Input=O2.inp + Output=O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7532.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7533. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:26:43 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + O 1 r + Variables: + r 1.20639 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 16 + AtmWgt= 15.9949146 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 16:26:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.206391 + --------------------------------------------------------------------- + Stoichiometry O2(3) + Framework group D*H[C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.603195 + 2 8 0 0.000000 0.000000 -0.603195 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499 + Leave Link 202 at Fri Apr 5 16:26:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.139873997233 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.139873997233 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.139873997233 + 0.3320000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.139873997233 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.139873997233 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.139873997233 + 0.3320000000D+00 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 5 symmetry adapted cartesian basis functions of B2G symmetry. + There are 5 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 13 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 28.0732783428 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 1.03D-03 NBF= 11 2 5 5 2 11 5 5 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 + Leave Link 302 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -149.567256740563 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) + (PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG) + (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456913. + IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641 + LenX= 33366641 LenY= 33363700 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -149.601286225511 + DIIS: error= 3.73D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -149.601286225511 IErMin= 1 ErrMin= 3.73D-02 + ErrMax= 3.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-02 BMatP= 5.85D-02 + IDIUse=3 WtCom= 6.27D-01 WtEn= 3.73D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.296 Goal= None Shift= 0.000 + GapD= 0.296 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.15D-03 MaxDP=7.15D-02 OVMax= 7.52D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -149.609635096016 Delta-E= -0.008348870504 Rises=F Damp=T + DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -149.609635096016 IErMin= 2 ErrMin= 1.97D-02 + ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.85D-02 + IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 + Coeff-Com: -0.763D+00 0.176D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.613D+00 0.161D+01 + Gap= 0.257 Goal= None Shift= 0.000 + RMSDP=4.68D-03 MaxDP=5.75D-02 DE=-8.35D-03 OVMax= 9.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -149.614780772816 Delta-E= -0.005145676801 Rises=F Damp=F + DIIS: error= 1.40D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -149.614780772816 IErMin= 3 ErrMin= 1.40D-02 + ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-03 BMatP= 1.44D-02 + IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01 + Coeff-Com: -0.467D+00 0.898D+00 0.569D+00 + Coeff-En: 0.000D+00 0.432D-02 0.996D+00 + Coeff: -0.401D+00 0.772D+00 0.629D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=4.18D-03 MaxDP=5.27D-02 DE=-5.15D-03 OVMax= 5.38D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -149.619960254470 Delta-E= -0.005179481654 Rises=F Damp=F + DIIS: error= 2.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -149.619960254470 IErMin= 4 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 3.55D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: -0.155D+00 0.298D+00 0.661D-01 0.791D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.152D+00 0.291D+00 0.645D-01 0.796D+00 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=5.35D-04 MaxDP=6.51D-03 DE=-5.18D-03 OVMax= 6.74D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -149.620127932226 Delta-E= -0.000167677756 Rises=F Damp=F + DIIS: error= 1.20D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -149.620127932226 IErMin= 5 ErrMin= 1.20D-03 + ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.36D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 + Coeff-Com: -0.412D-01 0.771D-01-0.350D-01-0.140D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.407D-01 0.762D-01-0.346D-01-0.139D+00 0.114D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=3.21D-04 MaxDP=4.02D-03 DE=-1.68D-04 OVMax= 4.54D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -149.620173801824 Delta-E= -0.000045869598 Rises=F Damp=F + DIIS: error= 3.75D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -149.620173801824 IErMin= 6 ErrMin= 3.75D-04 + ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.36D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 + Coeff-Com: -0.143D-02 0.357D-02-0.102D-01-0.965D-01-0.834D-03 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.143D-02 0.356D-02-0.101D-01-0.961D-01-0.831D-03 0.110D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=1.40D-04 MaxDP=1.78D-03 DE=-4.59D-05 OVMax= 1.84D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -149.620178022446 Delta-E= -0.000004220621 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -149.620178022446 IErMin= 7 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 2.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01 + Coeff-Com: 0.108D+01 + Coeff: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01 + Coeff: 0.108D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=3.38D-06 MaxDP=4.08D-05 DE=-4.22D-06 OVMax= 4.86D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -149.620178028153 Delta-E= -0.000000005708 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -149.620178028153 IErMin= 8 ErrMin= 2.18D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 4.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01 + Coeff-Com: -0.178D+00 0.120D+01 + Coeff: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01 + Coeff: -0.178D+00 0.120D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.35D-05 DE=-5.71D-09 OVMax= 1.33D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -149.620178028318 Delta-E= -0.000000000164 Rises=F Damp=F + DIIS: error= 7.29D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -149.620178028318 IErMin= 9 ErrMin= 7.29D-07 + ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 1.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02 + Coeff-Com: 0.190D-01-0.152D+00 0.113D+01 + Coeff: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02 + Coeff: 0.190D-01-0.152D+00 0.113D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=3.22D-07 MaxDP=4.10D-06 DE=-1.64D-10 OVMax= 4.18D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -149.620178028333 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -149.620178028333 IErMin=10 ErrMin= 1.11D-07 + ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 9.15D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03 + Coeff-Com: 0.221D-02-0.146D-01 0.490D-02 0.101D+01 + Coeff: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03 + Coeff: 0.221D-02-0.146D-01 0.490D-02 0.101D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=4.08D-08 MaxDP=5.18D-07 DE=-1.54D-11 OVMax= 5.28D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -149.620178028333 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.67D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -149.620178028333 IErMin=11 ErrMin= 2.67D-09 + ErrMax= 2.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-16 BMatP= 1.95D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04 + Coeff-Com: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01 + Coeff: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04 + Coeff: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=1.07D-09 MaxDP=1.32D-08 DE=-1.99D-13 OVMax= 1.42D-08 + + SCF Done: E(ROHF) = -149.620178028 A.U. after 11 cycles + NFock= 11 Conv=0.11D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 1.493699531252D+02 PE=-4.108835987964D+02 EE= 8.382018930007D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 16:26:45 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 46 + NBasis= 46 NAE= 9 NBE= 7 NFC= 0 NFV= 0 + NROrb= 46 NOA= 9 NOB= 7 NVA= 37 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.13358668D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14204553D+02 + + Singles contribution to E2= -0.1328358898D-01 + Leave Link 801 at Fri Apr 5 16:26:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33343279 + LASXX= 48629 LTotXX= 48629 LenRXX= 103596 + LTotAB= 54967 MaxLAS= 301392 LenRXY= 0 + NonZer= 152225 LenScr= 720896 LnRSAI= 301392 + LnScr1= 786432 LExtra= 0 Total= 1912316 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33343279 + LASXX= 39766 LTotXX= 39766 LenRXX= 68387 + LTotAB= 28621 MaxLAS= 234416 LenRXY= 0 + NonZer= 108153 LenScr= 720896 LnRSAI= 234416 + LnScr1= 720896 LExtra= 0 Total= 1744595 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1183577411D-01 E2= -0.5053082397D-01 + alpha-beta T2 = 0.7479052631D-01 E2= -0.2705995420D+00 + beta-beta T2 = 0.2980148524D-01 E2= -0.7015343782D-01 + ANorm= 0.1060216586D+01 + E2 = -0.4045673928D+00 EUMP2 = -0.15002474542110D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.14962017803D+03 E(PMP2)= -0.15002474542D+03 + Leave Link 804 at Fri Apr 5 16:26:45 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + MP4(R+Q)= -0.15231159D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.8987464D-02 conv= 1.00D-05. + RLE energy= -0.3978541610 + E3= 0.21800337D-01 EROMP3= -0.15000294508D+03 + E4(SDQ)= -0.11436067D-01 ROMP4(SDQ)= -0.15001438115D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.39772761 E(Corr)= -150.01790564 + NORM(A)= 0.10574951D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 5.1185709D-01 conv= 1.00D-05. + RLE energy= -0.3923590577 + DE(Corr)= -0.37546942 E(CORR)= -149.99564745 Delta= 2.23D-02 + NORM(A)= 0.10550687D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 3.7705388D-01 conv= 1.00D-05. + RLE energy= -0.3918866693 + DE(Corr)= -0.37934163 E(CORR)= -149.99951966 Delta=-3.87D-03 + NORM(A)= 0.10550334D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 1.5582025D-01 conv= 1.00D-05. + RLE energy= -0.3903251929 + DE(Corr)= -0.38597636 E(CORR)= -150.00615439 Delta=-6.63D-03 + NORM(A)= 0.10560094D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 3.5540463D-02 conv= 1.00D-05. + RLE energy= -0.3910155977 + DE(Corr)= -0.39191756 E(CORR)= -150.01209559 Delta=-5.94D-03 + NORM(A)= 0.10561500D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 2.6959939D-03 conv= 1.00D-05. + RLE energy= -0.3909240054 + DE(Corr)= -0.39092568 E(CORR)= -150.01110370 Delta= 9.92D-04 + NORM(A)= 0.10561316D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 7.3906137D-04 conv= 1.00D-05. + RLE energy= -0.3909277141 + DE(Corr)= -0.39093345 E(CORR)= -150.01111147 Delta=-7.77D-06 + NORM(A)= 0.10561353D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 2.1826135D-04 conv= 1.00D-05. + RLE energy= -0.3909318403 + DE(Corr)= -0.39093210 E(CORR)= -150.01111013 Delta= 1.35D-06 + NORM(A)= 0.10561359D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 7.5939647D-05 conv= 1.00D-05. + RLE energy= -0.3909314063 + DE(Corr)= -0.39093108 E(CORR)= -150.01110911 Delta= 1.02D-06 + NORM(A)= 0.10561358D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 1.7920501D-05 conv= 1.00D-05. + RLE energy= -0.3909314476 + DE(Corr)= -0.39093143 E(CORR)= -150.01110946 Delta=-3.50D-07 + NORM(A)= 0.10561358D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 6.0296542D-06 conv= 1.00D-05. + RLE energy= -0.3909313807 + DE(Corr)= -0.39093138 E(CORR)= -150.01110940 Delta= 5.66D-08 + NORM(A)= 0.10561358D+01 + CI/CC converged in 11 iterations to DelEn= 5.66D-08 Conv= 1.00D-07 ErrA1= 6.03D-06 Conv= 1.00D-05 + Largest amplitude= 8.48D-02 + Time for triples= 74.01 seconds. + T4(CCSD)= -0.13168528D-01 + T5(CCSD)= -0.15582921D-03 + CCSD(T)= -0.15002443376D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:32:03 2019, MaxMem= 33554432 cpu: 81.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) + (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) + (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445 + Alpha occ. eigenvalues -- -0.82445 -0.77359 -0.53356 -0.53356 + Alpha virt. eigenvalues -- 0.12073 0.16919 0.18183 0.18183 0.23747 + Alpha virt. eigenvalues -- 0.23747 0.24655 0.38528 0.50046 0.81407 + Alpha virt. eigenvalues -- 0.81407 0.98406 1.02487 1.02487 1.14018 + Alpha virt. eigenvalues -- 1.14018 1.21382 1.23878 1.23878 1.26048 + Alpha virt. eigenvalues -- 1.26048 1.36138 1.53695 1.67474 1.67474 + Alpha virt. eigenvalues -- 2.40893 3.09701 3.09701 3.28776 3.33374 + Alpha virt. eigenvalues -- 3.33374 3.52703 3.52703 3.61103 3.98184 + Alpha virt. eigenvalues -- 3.98184 4.23328 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445 + 1 1 O 1S 0.70521 0.70536 -0.15162 -0.15961 -0.05209 + 2 2S 0.01095 0.01184 0.32940 0.35450 0.11686 + 3 3S -0.00223 -0.01416 0.26486 0.53276 0.23438 + 4 4S 0.00031 -0.00508 0.00078 0.11269 0.03779 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00146 -0.00110 -0.15919 0.14177 0.45755 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00099 0.00861 -0.05203 -0.02132 0.24350 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00014 0.00108 0.00661 -0.01849 0.00211 + 14 8D 0 -0.00003 0.00045 0.02365 -0.00971 -0.02645 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00094 -0.00249 0.01400 0.02090 -0.02443 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.70521 -0.70536 -0.15162 0.15961 -0.05209 + 25 2S 0.01095 -0.01184 0.32940 -0.35450 0.11686 + 26 3S -0.00223 0.01416 0.26486 -0.53276 0.23438 + 27 4S 0.00031 0.00508 0.00078 -0.11269 0.03779 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00146 -0.00110 0.15919 0.14177 -0.45755 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00099 0.00861 0.05203 -0.02132 -0.24350 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00014 0.00108 -0.00661 -0.01849 -0.00211 + 37 8D 0 -0.00003 -0.00045 0.02365 0.00971 -0.02645 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00094 0.00249 0.01400 -0.02090 -0.02443 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V + Eigenvalues -- -0.82445 -0.77359 -0.53356 -0.53356 0.12073 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02992 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.05711 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.41937 + 4 4S 0.00000 0.00000 0.00000 0.00000 6.44720 + 5 5PX 0.44611 0.00000 0.00000 0.53403 0.00000 + 6 5PY 0.00000 0.44611 0.53403 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02528 + 8 6PX 0.26894 0.00000 0.00000 0.39500 0.00000 + 9 6PY 0.00000 0.26894 0.39500 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42465 + 11 7PX 0.01354 0.00000 0.00000 0.05277 0.00000 + 12 7PY 0.00000 0.01354 0.05277 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.57619 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01080 + 15 8D+1 -0.02778 0.00000 0.00000 0.00700 0.00000 + 16 8D-1 0.00000 -0.02778 0.00700 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.12351 + 20 9D+1 -0.01715 0.00000 0.00000 -0.01095 0.00000 + 21 9D-1 0.00000 -0.01715 -0.01095 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.02992 + 25 2S 0.00000 0.00000 0.00000 0.00000 -0.05711 + 26 3S 0.00000 0.00000 0.00000 0.00000 -0.41937 + 27 4S 0.00000 0.00000 0.00000 0.00000 -6.44720 + 28 5PX 0.44611 0.00000 0.00000 -0.53403 0.00000 + 29 5PY 0.00000 0.44611 -0.53403 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02528 + 31 6PX 0.26894 0.00000 0.00000 -0.39500 0.00000 + 32 6PY 0.00000 0.26894 -0.39500 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42465 + 34 7PX 0.01354 0.00000 0.00000 -0.05277 0.00000 + 35 7PY 0.00000 0.01354 -0.05277 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -2.57619 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01080 + 38 8D+1 0.02778 0.00000 0.00000 0.00700 0.00000 + 39 8D-1 0.00000 0.02778 0.00700 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.12351 + 43 9D+1 0.01715 0.00000 0.00000 -0.01095 0.00000 + 44 9D-1 0.00000 0.01715 -0.01095 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.16919 0.18183 0.18183 0.23747 0.23747 + 1 1 O 1S 0.03993 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.05122 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.45649 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.83500 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.11370 0.00000 -0.09628 + 6 5PY 0.00000 -0.11370 0.00000 -0.09628 0.00000 + 7 5PZ -0.08275 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.23325 0.00000 -0.21964 + 9 6PY 0.00000 -0.23325 0.00000 -0.21964 0.00000 + 10 6PZ -0.17122 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.61135 0.00000 1.90753 + 12 7PY 0.00000 0.61135 0.00000 1.90753 0.00000 + 13 7PZ 0.77463 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00203 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.01046 0.00000 0.00828 + 16 8D-1 0.00000 0.01046 0.00000 0.00828 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00436 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 -0.00318 0.00000 -0.03042 + 21 9D-1 0.00000 -0.00318 0.00000 -0.03042 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.03993 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.05122 0.00000 0.00000 0.00000 0.00000 + 26 3S -0.45649 0.00000 0.00000 0.00000 0.00000 + 27 4S 0.83500 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 -0.11370 0.00000 0.09628 + 29 5PY 0.00000 -0.11370 0.00000 0.09628 0.00000 + 30 5PZ 0.08275 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 -0.23325 0.00000 0.21964 + 32 6PY 0.00000 -0.23325 0.00000 0.21964 0.00000 + 33 6PZ 0.17122 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.61135 0.00000 -1.90753 + 35 7PY 0.00000 0.61135 0.00000 -1.90753 0.00000 + 36 7PZ -0.77463 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00203 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 -0.01046 0.00000 0.00828 + 39 8D-1 0.00000 -0.01046 0.00000 0.00828 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00436 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00318 0.00000 -0.03042 + 44 9D-1 0.00000 0.00318 0.00000 -0.03042 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (SGG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.24655 0.38528 0.50046 0.81407 0.81407 + 1 1 O 1S -0.03303 0.05022 -0.06960 0.00000 0.00000 + 2 2S 0.04050 -0.23875 0.08641 0.00000 0.00000 + 3 3S 0.56485 0.69611 1.26588 0.00000 0.00000 + 4 4S -0.25843 13.73453 5.70492 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.01675 0.13575 -0.48437 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01474 -1.45486 -1.71616 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 1.22578 -3.92148 -1.38535 0.00000 0.00000 + 14 8D 0 0.02658 0.00868 -0.02338 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00447 + 18 8D-2 0.00000 0.00000 0.00000 -0.00447 0.00000 + 19 9D 0 -0.08574 0.48209 0.13271 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.59500 + 23 9D-2 0.00000 0.00000 0.00000 0.59500 0.00000 + 24 2 O 1S -0.03303 -0.05022 0.06960 0.00000 0.00000 + 25 2S 0.04050 0.23875 -0.08641 0.00000 0.00000 + 26 3S 0.56485 -0.69611 -1.26588 0.00000 0.00000 + 27 4S -0.25843 -13.73453 -5.70492 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.01675 0.13575 -0.48437 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01474 -1.45486 -1.71616 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ -1.22578 -3.92148 -1.38535 0.00000 0.00000 + 37 8D 0 0.02658 -0.00868 0.02338 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00447 + 41 8D-2 0.00000 0.00000 0.00000 -0.00447 0.00000 + 42 9D 0 -0.08574 -0.48209 -0.13271 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.59500 + 46 9D-2 0.00000 0.00000 0.00000 0.59500 0.00000 + 21 22 23 24 25 + (SGG)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 0.98406 1.02487 1.02487 1.14018 1.14018 + 1 1 O 1S -0.01394 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.10094 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.67863 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.19992 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.05069 0.00000 0.00000 + 6 5PY 0.00000 -0.05069 0.00000 0.00000 0.00000 + 7 5PZ -0.21882 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.43374 0.00000 0.00000 + 9 6PY 0.00000 0.43374 0.00000 0.00000 0.00000 + 10 6PZ 0.32762 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.15215 0.00000 0.00000 + 12 7PY 0.00000 -0.15215 0.00000 0.00000 0.00000 + 13 7PZ -0.77842 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00470 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00753 0.00000 0.00000 + 16 8D-1 0.00000 0.00753 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.02066 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.02066 + 19 9D 0 0.78935 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.66850 0.00000 0.00000 + 21 9D-1 0.00000 0.66850 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.94341 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.94341 + 24 2 O 1S -0.01394 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.10094 0.00000 0.00000 0.00000 0.00000 + 26 3S -0.67863 0.00000 0.00000 0.00000 0.00000 + 27 4S 0.19992 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.00000 -0.05069 0.00000 0.00000 + 29 5PY 0.00000 -0.05069 0.00000 0.00000 0.00000 + 30 5PZ 0.21882 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.43374 0.00000 0.00000 + 32 6PY 0.00000 0.43374 0.00000 0.00000 0.00000 + 33 6PZ -0.32762 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 -0.15215 0.00000 0.00000 + 35 7PY 0.00000 -0.15215 0.00000 0.00000 0.00000 + 36 7PZ 0.77842 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00470 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 -0.00753 0.00000 0.00000 + 39 8D-1 0.00000 -0.00753 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.02066 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.02066 + 42 9D 0 0.78935 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 -0.66850 0.00000 0.00000 + 44 9D-1 0.00000 -0.66850 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 -0.94341 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.94341 + 26 27 28 29 30 + (SGU)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V + Eigenvalues -- 1.21382 1.23878 1.23878 1.26048 1.26048 + 1 1 O 1S -0.11926 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.12237 0.00000 0.00000 0.00000 0.00000 + 3 3S 6.40944 0.00000 0.00000 0.00000 0.00000 + 4 4S 11.17529 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.51475 0.00000 -0.70142 0.00000 + 6 5PY 0.00000 0.00000 -0.51475 0.00000 -0.70142 + 7 5PZ 0.32950 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.11645 0.00000 0.73212 0.00000 + 9 6PY 0.00000 0.00000 0.11645 0.00000 0.73212 + 10 6PZ -6.37627 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.75247 0.00000 -0.26249 0.00000 + 12 7PY 0.00000 0.00000 -0.75247 0.00000 -0.26249 + 13 7PZ -2.67248 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.02375 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.02582 0.00000 0.01392 0.00000 + 16 8D-1 0.00000 0.00000 -0.02582 0.00000 0.01392 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 1.90138 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.93148 0.00000 -0.10891 0.00000 + 21 9D-1 0.00000 0.00000 0.93148 0.00000 -0.10891 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.11926 0.00000 0.00000 0.00000 0.00000 + 25 2S 0.12237 0.00000 0.00000 0.00000 0.00000 + 26 3S -6.40944 0.00000 0.00000 0.00000 0.00000 + 27 4S -11.17529 0.00000 0.00000 0.00000 0.00000 + 28 5PX 0.00000 0.51475 0.00000 -0.70142 0.00000 + 29 5PY 0.00000 0.00000 0.51475 0.00000 -0.70142 + 30 5PZ 0.32950 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 -0.11645 0.00000 0.73212 0.00000 + 32 6PY 0.00000 0.00000 -0.11645 0.00000 0.73212 + 33 6PZ -6.37627 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.75247 0.00000 -0.26249 0.00000 + 35 7PY 0.00000 0.00000 0.75247 0.00000 -0.26249 + 36 7PZ -2.67248 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 -0.02375 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 -0.02582 0.00000 -0.01392 0.00000 + 39 8D-1 0.00000 0.00000 -0.02582 0.00000 -0.01392 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -1.90138 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.93148 0.00000 0.10891 0.00000 + 44 9D-1 0.00000 0.00000 0.93148 0.00000 0.10891 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (SGU)--V (SGG)--V (PIG)--V (PIG)--V (SGG)--V + Eigenvalues -- 1.36138 1.53695 1.67474 1.67474 2.40893 + 1 1 O 1S -0.03799 0.04100 0.00000 0.00000 0.02302 + 2 2S 0.21546 -0.77220 0.00000 0.00000 1.19319 + 3 3S 1.28931 1.52222 0.00000 0.00000 -0.27879 + 4 4S 2.10503 -0.57570 0.00000 0.00000 -0.07555 + 5 5PX 0.00000 0.00000 0.00000 -0.41579 0.00000 + 6 5PY 0.00000 0.00000 -0.41579 0.00000 0.00000 + 7 5PZ -0.57446 -0.50150 0.00000 0.00000 -0.55164 + 8 6PX 0.00000 0.00000 0.00000 2.53981 0.00000 + 9 6PY 0.00000 0.00000 2.53981 0.00000 0.00000 + 10 6PZ -0.69623 0.79103 0.00000 0.00000 0.85123 + 11 7PX 0.00000 0.00000 0.00000 -0.17613 0.00000 + 12 7PY 0.00000 0.00000 -0.17613 0.00000 0.00000 + 13 7PZ -0.66783 0.00980 0.00000 0.00000 0.12156 + 14 8D 0 -0.08231 0.02751 0.00000 0.00000 0.17183 + 15 8D+1 0.00000 0.00000 0.00000 0.03707 0.00000 + 16 8D-1 0.00000 0.00000 0.03707 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.99559 -0.45203 0.00000 0.00000 -1.06222 + 20 9D+1 0.00000 0.00000 0.00000 -1.85996 0.00000 + 21 9D-1 0.00000 0.00000 -1.85996 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.03799 0.04100 0.00000 0.00000 0.02302 + 25 2S -0.21546 -0.77220 0.00000 0.00000 1.19319 + 26 3S -1.28931 1.52222 0.00000 0.00000 -0.27879 + 27 4S -2.10503 -0.57570 0.00000 0.00000 -0.07555 + 28 5PX 0.00000 0.00000 0.00000 0.41579 0.00000 + 29 5PY 0.00000 0.00000 0.41579 0.00000 0.00000 + 30 5PZ -0.57446 0.50150 0.00000 0.00000 0.55164 + 31 6PX 0.00000 0.00000 0.00000 -2.53981 0.00000 + 32 6PY 0.00000 0.00000 -2.53981 0.00000 0.00000 + 33 6PZ -0.69623 -0.79103 0.00000 0.00000 -0.85123 + 34 7PX 0.00000 0.00000 0.00000 0.17613 0.00000 + 35 7PY 0.00000 0.00000 0.17613 0.00000 0.00000 + 36 7PZ -0.66783 -0.00980 0.00000 0.00000 -0.12156 + 37 8D 0 0.08231 0.02751 0.00000 0.00000 0.17183 + 38 8D+1 0.00000 0.00000 0.00000 0.03707 0.00000 + 39 8D-1 0.00000 0.00000 0.03707 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.99559 -0.45203 0.00000 0.00000 -1.06222 + 43 9D+1 0.00000 0.00000 0.00000 -1.85996 0.00000 + 44 9D-1 0.00000 0.00000 -1.85996 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (PIU)--V (PIU)--V (SGG)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 3.09701 3.09701 3.28776 3.33374 3.33374 + 1 1 O 1S 0.00000 0.00000 0.02713 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.17177 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.37798 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.10456 0.00000 0.00000 + 5 5PX 0.02890 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.02890 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.18863 0.00000 0.00000 + 8 6PX -0.11726 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.11726 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.04589 0.00000 0.00000 + 11 7PX 0.02746 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.02746 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.25906 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.73907 0.00000 0.00000 + 15 8D+1 0.79058 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.79058 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.81602 + 18 8D-2 0.00000 0.00000 0.00000 0.81602 0.00000 + 19 9D 0 0.00000 0.00000 -0.47309 0.00000 0.00000 + 20 9D+1 -0.49730 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.49730 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.36850 + 23 9D-2 0.00000 0.00000 0.00000 -0.36850 0.00000 + 24 2 O 1S 0.00000 0.00000 0.02713 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.17177 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.37798 0.00000 0.00000 + 27 4S 0.00000 0.00000 -0.10456 0.00000 0.00000 + 28 5PX 0.02890 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.02890 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.18863 0.00000 0.00000 + 31 6PX -0.11726 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 -0.11726 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.04589 0.00000 0.00000 + 34 7PX 0.02746 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.02746 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.25906 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.73907 0.00000 0.00000 + 38 8D+1 -0.79058 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 -0.79058 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.81602 + 41 8D-2 0.00000 0.00000 0.00000 0.81602 0.00000 + 42 9D 0 0.00000 0.00000 -0.47309 0.00000 0.00000 + 43 9D+1 0.49730 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.49730 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.36850 + 46 9D-2 0.00000 0.00000 0.00000 -0.36850 0.00000 + 41 42 43 44 45 + (DLTU)-- (DLTU)-- (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- 3.52703 3.52703 3.61103 3.98184 3.98184 + 1 1 O 1S 0.00000 0.00000 -0.17610 0.00000 0.00000 + 2 2S 0.00000 0.00000 -2.38228 0.00000 0.00000 + 3 3S 0.00000 0.00000 13.20648 0.00000 0.00000 + 4 4S 0.00000 0.00000 6.94121 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.05073 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.05073 + 7 5PZ 0.00000 0.00000 -0.22626 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.57085 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.57085 + 10 6PZ 0.00000 0.00000 -8.92991 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.18788 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.18788 + 13 7PZ 0.00000 0.00000 -1.54448 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.02641 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.92109 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.92109 + 17 8D+2 0.84289 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.84289 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 2.72986 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 -0.83261 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.83261 + 22 9D+2 -0.53228 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -0.53228 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.17610 0.00000 0.00000 + 25 2S 0.00000 0.00000 2.38228 0.00000 0.00000 + 26 3S 0.00000 0.00000 -13.20648 0.00000 0.00000 + 27 4S 0.00000 0.00000 -6.94121 0.00000 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.05073 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.05073 + 30 5PZ 0.00000 0.00000 -0.22626 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 -0.57085 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 -0.57085 + 33 6PZ 0.00000 0.00000 -8.92991 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 -0.18788 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.18788 + 36 7PZ 0.00000 0.00000 -1.54448 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 -0.02641 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.92109 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.92109 + 40 8D+2 -0.84289 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 -0.84289 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 -2.72986 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 -0.83261 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.83261 + 45 9D+2 0.53228 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.53228 0.00000 0.00000 0.00000 + 46 + (SGU)--V + Eigenvalues -- 4.23328 + 1 1 O 1S -0.05384 + 2 2S -0.04871 + 3 3S 0.52846 + 4 4S -0.86917 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ -0.30212 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -0.29207 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ 0.29578 + 14 8D 0 1.05600 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 9D 0 -0.35464 + 20 9D+1 0.00000 + 21 9D-1 0.00000 + 22 9D+2 0.00000 + 23 9D-2 0.00000 + 24 2 O 1S 0.05384 + 25 2S 0.04871 + 26 3S -0.52846 + 27 4S 0.86917 + 28 5PX 0.00000 + 29 5PY 0.00000 + 30 5PZ -0.30212 + 31 6PX 0.00000 + 32 6PY 0.00000 + 33 6PZ -0.29207 + 34 7PX 0.00000 + 35 7PY 0.00000 + 36 7PZ 0.29578 + 37 8D 0 -1.05600 + 38 8D+1 0.00000 + 39 8D-1 0.00000 + 40 8D+2 0.00000 + 41 8D-2 0.00000 + 42 9D 0 0.35464 + 43 9D+1 0.00000 + 44 9D-1 0.00000 + 45 9D+2 0.00000 + 46 9D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04603 + 2 2S -0.09653 0.24809 + 3 3S -0.14896 0.30331 0.40913 + 4 4S -0.02344 0.04457 0.06917 0.01415 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.48420 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02413 0.05126 0.14063 0.03315 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.33092 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00538 0.00387 0.03181 0.00672 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03422 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00250 -0.00412 -0.00762 -0.00200 0.00000 + 14 8D 0 -0.00036 0.00126 -0.00512 -0.00208 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00865 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00660 0.00913 0.00916 0.00146 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01350 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00002 -0.00008 0.04108 0.01970 0.00000 + 25 2S -0.00008 -0.00353 -0.07409 -0.03521 0.00000 + 26 3S 0.04108 -0.07409 -0.15894 -0.05104 0.00000 + 27 4S 0.01970 -0.03521 -0.05104 -0.01130 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.08617 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.02267 0.04923 0.01046 -0.00119 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.09096 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01357 -0.01878 -0.05477 -0.01161 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.02214 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00492 -0.00897 -0.01211 -0.00217 0.00000 + 37 8D 0 -0.00410 0.00814 0.00525 0.00012 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01613 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00358 -0.00564 -0.01319 -0.00328 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00180 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.48420 + 7 5PZ 0.00000 0.25480 + 8 6PX 0.00000 0.00000 0.22835 + 9 6PY 0.33092 0.00000 0.00000 0.22835 + 10 6PZ 0.00000 0.11666 0.00000 0.00000 0.06253 + 11 7PX 0.00000 0.00000 0.02449 0.00000 0.00000 + 12 7PY 0.03422 0.00000 0.00000 0.02449 0.00000 + 13 7PZ 0.00000 -0.00271 0.00000 0.00000 0.00057 + 14 8D 0 0.00000 -0.01725 0.00000 0.00000 -0.00746 + 15 8D+1 0.00000 0.00000 -0.00471 0.00000 0.00000 + 16 8D-1 -0.00865 0.00000 0.00000 -0.00471 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.01044 0.00000 0.00000 -0.00714 + 20 9D+1 0.00000 0.00000 -0.00894 0.00000 0.00000 + 21 9D-1 -0.01350 0.00000 0.00000 -0.00894 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.02267 0.00000 0.00000 -0.01357 + 25 2S 0.00000 -0.04923 0.00000 0.00000 0.01878 + 26 3S 0.00000 -0.01046 0.00000 0.00000 0.05477 + 27 4S 0.00000 0.00119 0.00000 0.00000 0.01161 + 28 5PX 0.00000 0.00000 -0.09096 0.00000 0.00000 + 29 5PY -0.08617 0.00000 0.00000 -0.09096 0.00000 + 30 5PZ 0.00000 -0.21460 0.00000 0.00000 -0.12273 + 31 6PX 0.00000 0.00000 -0.08370 0.00000 0.00000 + 32 6PY -0.09096 0.00000 0.00000 -0.08370 0.00000 + 33 6PZ 0.00000 -0.12273 0.00000 0.00000 -0.06147 + 34 7PX 0.00000 0.00000 -0.01720 0.00000 0.00000 + 35 7PY -0.02214 0.00000 0.00000 -0.01720 0.00000 + 36 7PZ 0.00000 -0.00254 0.00000 0.00000 0.00023 + 37 8D 0 0.00000 -0.01449 0.00000 0.00000 -0.00788 + 38 8D+1 0.00000 0.00000 0.01023 0.00000 0.00000 + 39 8D-1 0.01613 0.00000 0.00000 0.01023 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01637 0.00000 0.00000 -0.00621 + 43 9D+1 0.00000 0.00000 0.00029 0.00000 0.00000 + 44 9D-1 0.00180 0.00000 0.00000 0.00029 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00297 + 12 7PY 0.00000 0.00297 + 13 7PZ 0.00000 0.00000 0.00039 + 14 8D 0 0.00000 0.00000 0.00028 0.00135 + 15 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00082 + 16 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00035 0.00077 0.00000 + 20 9D+1 -0.00081 0.00000 0.00000 0.00000 0.00040 + 21 9D-1 0.00000 -0.00081 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 -0.00492 -0.00410 0.00000 + 25 2S 0.00000 0.00000 0.00897 0.00814 0.00000 + 26 3S 0.00000 0.00000 0.01211 0.00525 0.00000 + 27 4S 0.00000 0.00000 0.00217 0.00012 0.00000 + 28 5PX -0.02214 0.00000 0.00000 0.00000 -0.01613 + 29 5PY 0.00000 -0.02214 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00254 0.01449 0.00000 + 31 6PX -0.01720 0.00000 0.00000 0.00000 -0.01023 + 32 6PY 0.00000 -0.01720 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00023 0.00788 0.00000 + 34 7PX -0.00260 0.00000 0.00000 0.00000 -0.00075 + 35 7PY 0.00000 -0.00260 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00029 0.00008 0.00000 + 37 8D 0 0.00000 0.00000 -0.00008 0.00116 0.00000 + 38 8D+1 0.00075 0.00000 0.00000 0.00000 -0.00072 + 39 8D-1 0.00000 0.00075 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00043 0.00118 0.00000 + 43 9D+1 -0.00035 0.00000 0.00000 0.00000 -0.00055 + 44 9D-1 0.00000 -0.00035 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00082 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00124 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00041 + 21 9D-1 0.00040 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00358 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00564 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.01319 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00328 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00180 + 29 5PY -0.01613 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.01637 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00029 + 32 6PY -0.01023 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00621 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 35 7PY -0.00075 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00043 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00118 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00055 + 39 8D-1 -0.00072 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00035 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00017 + 44 9D-1 -0.00055 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00041 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 1.04603 + 25 2S 0.00000 0.00000 0.00000 -0.09653 0.24809 + 26 3S 0.00000 0.00000 0.00000 -0.14896 0.30331 + 27 4S 0.00000 0.00000 0.00000 -0.02344 0.04457 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00180 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.02413 -0.05126 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00029 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00538 -0.00387 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00035 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00250 0.00412 + 37 8D 0 0.00000 0.00000 0.00000 -0.00036 0.00126 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00055 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00660 0.00913 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00017 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.40913 + 27 4S 0.06917 0.01415 + 28 5PX 0.00000 0.00000 0.48420 + 29 5PY 0.00000 0.00000 0.00000 0.48420 + 30 5PZ -0.14063 -0.03315 0.00000 0.00000 0.25480 + 31 6PX 0.00000 0.00000 0.33092 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.33092 0.00000 + 33 6PZ -0.03181 -0.00672 0.00000 0.00000 0.11666 + 34 7PX 0.00000 0.00000 0.03422 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.03422 0.00000 + 36 7PZ 0.00762 0.00200 0.00000 0.00000 -0.00271 + 37 8D 0 -0.00512 -0.00208 0.00000 0.00000 0.01725 + 38 8D+1 0.00000 0.00000 0.00865 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00865 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00916 0.00146 0.00000 0.00000 0.01044 + 43 9D+1 0.00000 0.00000 0.01350 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.01350 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.22835 + 32 6PY 0.00000 0.22835 + 33 6PZ 0.00000 0.00000 0.06253 + 34 7PX 0.02449 0.00000 0.00000 0.00297 + 35 7PY 0.00000 0.02449 0.00000 0.00000 0.00297 + 36 7PZ 0.00000 0.00000 0.00057 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00746 0.00000 0.00000 + 38 8D+1 0.00471 0.00000 0.00000 0.00001 0.00000 + 39 8D-1 0.00000 0.00471 0.00000 0.00000 0.00001 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00714 0.00000 0.00000 + 43 9D+1 0.00894 0.00000 0.00000 0.00081 0.00000 + 44 9D-1 0.00000 0.00894 0.00000 0.00000 0.00081 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00039 + 37 8D 0 -0.00028 0.00135 + 38 8D+1 0.00000 0.00000 0.00082 + 39 8D-1 0.00000 0.00000 0.00000 0.00082 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00035 0.00077 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00040 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00040 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00124 + 43 9D+1 0.00000 0.00000 0.00041 + 44 9D-1 0.00000 0.00000 0.00000 0.00041 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04603 + 2 2S -0.09653 0.24809 + 3 3S -0.14896 0.30331 0.40913 + 4 4S -0.02344 0.04457 0.06917 0.01415 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.19901 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.02413 0.05126 0.14063 0.03315 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.11998 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00538 0.00387 0.03181 0.00672 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00604 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00250 -0.00412 -0.00762 -0.00200 0.00000 + 14 8D 0 -0.00036 0.00126 -0.00512 -0.00208 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01239 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00660 0.00913 0.00916 0.00146 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00765 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00002 -0.00008 0.04108 0.01970 0.00000 + 25 2S -0.00008 -0.00353 -0.07409 -0.03521 0.00000 + 26 3S 0.04108 -0.07409 -0.15894 -0.05104 0.00000 + 27 4S 0.01970 -0.03521 -0.05104 -0.01130 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.19901 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.02267 0.04923 0.01046 -0.00119 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.11998 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.01357 -0.01878 -0.05477 -0.01161 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00604 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00492 -0.00897 -0.01211 -0.00217 0.00000 + 37 8D 0 -0.00410 0.00814 0.00525 0.00012 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01239 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00358 -0.00564 -0.01319 -0.00328 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00765 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.19901 + 7 5PZ 0.00000 0.25480 + 8 6PX 0.00000 0.00000 0.07233 + 9 6PY 0.11998 0.00000 0.00000 0.07233 + 10 6PZ 0.00000 0.11666 0.00000 0.00000 0.06253 + 11 7PX 0.00000 0.00000 0.00364 0.00000 0.00000 + 12 7PY 0.00604 0.00000 0.00000 0.00364 0.00000 + 13 7PZ 0.00000 -0.00271 0.00000 0.00000 0.00057 + 14 8D 0 0.00000 -0.01725 0.00000 0.00000 -0.00746 + 15 8D+1 0.00000 0.00000 -0.00747 0.00000 0.00000 + 16 8D-1 -0.01239 0.00000 0.00000 -0.00747 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.01044 0.00000 0.00000 -0.00714 + 20 9D+1 0.00000 0.00000 -0.00461 0.00000 0.00000 + 21 9D-1 -0.00765 0.00000 0.00000 -0.00461 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.02267 0.00000 0.00000 -0.01357 + 25 2S 0.00000 -0.04923 0.00000 0.00000 0.01878 + 26 3S 0.00000 -0.01046 0.00000 0.00000 0.05477 + 27 4S 0.00000 0.00119 0.00000 0.00000 0.01161 + 28 5PX 0.00000 0.00000 0.11998 0.00000 0.00000 + 29 5PY 0.19901 0.00000 0.00000 0.11998 0.00000 + 30 5PZ 0.00000 -0.21460 0.00000 0.00000 -0.12273 + 31 6PX 0.00000 0.00000 0.07233 0.00000 0.00000 + 32 6PY 0.11998 0.00000 0.00000 0.07233 0.00000 + 33 6PZ 0.00000 -0.12273 0.00000 0.00000 -0.06147 + 34 7PX 0.00000 0.00000 0.00364 0.00000 0.00000 + 35 7PY 0.00604 0.00000 0.00000 0.00364 0.00000 + 36 7PZ 0.00000 -0.00254 0.00000 0.00000 0.00023 + 37 8D 0 0.00000 -0.01449 0.00000 0.00000 -0.00788 + 38 8D+1 0.00000 0.00000 0.00747 0.00000 0.00000 + 39 8D-1 0.01239 0.00000 0.00000 0.00747 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.01637 0.00000 0.00000 -0.00621 + 43 9D+1 0.00000 0.00000 0.00461 0.00000 0.00000 + 44 9D-1 0.00765 0.00000 0.00000 0.00461 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00018 + 12 7PY 0.00000 0.00018 + 13 7PZ 0.00000 0.00000 0.00039 + 14 8D 0 0.00000 0.00000 0.00028 0.00135 + 15 8D+1 -0.00038 0.00000 0.00000 0.00000 0.00077 + 16 8D-1 0.00000 -0.00038 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00035 0.00077 0.00000 + 20 9D+1 -0.00023 0.00000 0.00000 0.00000 0.00048 + 21 9D-1 0.00000 -0.00023 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 -0.00492 -0.00410 0.00000 + 25 2S 0.00000 0.00000 0.00897 0.00814 0.00000 + 26 3S 0.00000 0.00000 0.01211 0.00525 0.00000 + 27 4S 0.00000 0.00000 0.00217 0.00012 0.00000 + 28 5PX 0.00604 0.00000 0.00000 0.00000 -0.01239 + 29 5PY 0.00000 0.00604 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00254 0.01449 0.00000 + 31 6PX 0.00364 0.00000 0.00000 0.00000 -0.00747 + 32 6PY 0.00000 0.00364 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00023 0.00788 0.00000 + 34 7PX 0.00018 0.00000 0.00000 0.00000 -0.00038 + 35 7PY 0.00000 0.00018 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00029 0.00008 0.00000 + 37 8D 0 0.00000 0.00000 -0.00008 0.00116 0.00000 + 38 8D+1 0.00038 0.00000 0.00000 0.00000 -0.00077 + 39 8D-1 0.00000 0.00038 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00043 0.00118 0.00000 + 43 9D+1 0.00023 0.00000 0.00000 0.00000 -0.00048 + 44 9D-1 0.00000 0.00023 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00077 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00124 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00029 + 21 9D-1 0.00048 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00358 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00564 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.01319 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00328 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00765 + 29 5PY -0.01239 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.01637 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00461 + 32 6PY -0.00747 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00621 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00023 + 35 7PY -0.00038 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00043 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00118 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00048 + 39 8D-1 -0.00077 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00035 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00029 + 44 9D-1 -0.00048 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00029 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 1.04603 + 25 2S 0.00000 0.00000 0.00000 -0.09653 0.24809 + 26 3S 0.00000 0.00000 0.00000 -0.14896 0.30331 + 27 4S 0.00000 0.00000 0.00000 -0.02344 0.04457 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY -0.00765 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.02413 -0.05126 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY -0.00461 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00538 -0.00387 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00023 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 -0.00250 0.00412 + 37 8D 0 0.00000 0.00000 0.00000 -0.00036 0.00126 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 -0.00048 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00660 0.00913 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 -0.00029 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.40913 + 27 4S 0.06917 0.01415 + 28 5PX 0.00000 0.00000 0.19901 + 29 5PY 0.00000 0.00000 0.00000 0.19901 + 30 5PZ -0.14063 -0.03315 0.00000 0.00000 0.25480 + 31 6PX 0.00000 0.00000 0.11998 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.11998 0.00000 + 33 6PZ -0.03181 -0.00672 0.00000 0.00000 0.11666 + 34 7PX 0.00000 0.00000 0.00604 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00604 0.00000 + 36 7PZ 0.00762 0.00200 0.00000 0.00000 -0.00271 + 37 8D 0 -0.00512 -0.00208 0.00000 0.00000 0.01725 + 38 8D+1 0.00000 0.00000 0.01239 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.01239 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00916 0.00146 0.00000 0.00000 0.01044 + 43 9D+1 0.00000 0.00000 0.00765 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00765 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.07233 + 32 6PY 0.00000 0.07233 + 33 6PZ 0.00000 0.00000 0.06253 + 34 7PX 0.00364 0.00000 0.00000 0.00018 + 35 7PY 0.00000 0.00364 0.00000 0.00000 0.00018 + 36 7PZ 0.00000 0.00000 0.00057 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00746 0.00000 0.00000 + 38 8D+1 0.00747 0.00000 0.00000 0.00038 0.00000 + 39 8D-1 0.00000 0.00747 0.00000 0.00000 0.00038 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00714 0.00000 0.00000 + 43 9D+1 0.00461 0.00000 0.00000 0.00023 0.00000 + 44 9D-1 0.00000 0.00461 0.00000 0.00000 0.00023 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00039 + 37 8D 0 -0.00028 0.00135 + 38 8D+1 0.00000 0.00000 0.00077 + 39 8D-1 0.00000 0.00000 0.00000 0.00077 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00035 0.00077 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00048 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00048 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00124 + 43 9D+1 0.00000 0.00000 0.00029 + 44 9D-1 0.00000 0.00000 0.00000 0.00029 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09205 + 2 2S -0.04347 0.49619 + 3 3S -0.05476 0.48057 0.81825 + 4 4S -0.00328 0.03458 0.10094 0.02831 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.68321 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.22602 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00526 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00332 0.00184 0.00000 + 25 2S 0.00000 -0.00059 -0.03560 -0.01870 0.00000 + 26 3S 0.00332 -0.03560 -0.14491 -0.05380 0.00000 + 27 4S 0.00184 -0.01870 -0.05380 -0.01840 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00457 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00047 0.01311 0.00406 -0.00016 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00458 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00271 -0.01756 -0.06475 -0.00683 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00150 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00052 -0.00508 -0.01206 -0.00229 0.00000 + 37 8D 0 -0.00018 0.00303 0.00127 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00295 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00098 -0.00565 -0.01047 -0.00048 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00290 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.68321 + 7 5PZ 0.00000 0.50960 + 8 6PX 0.00000 0.00000 0.30068 + 9 6PY 0.22602 0.00000 0.00000 0.30068 + 10 6PZ 0.00000 0.11696 0.00000 0.00000 0.12506 + 11 7PX 0.00000 0.00000 0.01606 0.00000 0.00000 + 12 7PY 0.00526 0.00000 0.00000 0.01606 0.00000 + 13 7PZ 0.00000 -0.00071 0.00000 0.00000 0.00066 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 -0.00047 0.00000 0.00000 0.00271 + 25 2S 0.00000 0.01311 0.00000 0.00000 -0.01756 + 26 3S 0.00000 0.00406 0.00000 0.00000 -0.06475 + 27 4S 0.00000 -0.00016 0.00000 0.00000 -0.00683 + 28 5PX 0.00000 0.00000 0.00458 0.00000 0.00000 + 29 5PY 0.00457 0.00000 0.00000 0.00458 0.00000 + 30 5PZ 0.00000 0.08294 0.00000 0.00000 0.05063 + 31 6PX 0.00000 0.00000 -0.00556 0.00000 0.00000 + 32 6PY 0.00458 0.00000 0.00000 -0.00556 0.00000 + 33 6PZ 0.00000 0.05063 0.00000 0.00000 0.02590 + 34 7PX 0.00000 0.00000 -0.00582 0.00000 0.00000 + 35 7PY -0.00150 0.00000 0.00000 -0.00582 0.00000 + 36 7PZ 0.00000 -0.00016 0.00000 0.00000 0.00009 + 37 8D 0 0.00000 0.00700 0.00000 0.00000 0.00046 + 38 8D+1 0.00000 0.00000 0.00281 0.00000 0.00000 + 39 8D-1 0.00295 0.00000 0.00000 0.00281 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00398 0.00000 0.00000 -0.00168 + 43 9D+1 0.00000 0.00000 0.00264 0.00000 0.00000 + 44 9D-1 0.00290 0.00000 0.00000 0.00264 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00315 + 12 7PY 0.00000 0.00315 + 13 7PZ 0.00000 0.00000 0.00078 + 14 8D 0 0.00000 0.00000 0.00000 0.00271 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00159 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00080 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00045 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00052 -0.00018 0.00000 + 25 2S 0.00000 0.00000 -0.00508 0.00303 0.00000 + 26 3S 0.00000 0.00000 -0.01206 0.00127 0.00000 + 27 4S 0.00000 0.00000 -0.00229 0.00000 0.00000 + 28 5PX -0.00150 0.00000 0.00000 0.00000 0.00295 + 29 5PY 0.00000 -0.00150 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 -0.00016 0.00700 0.00000 + 31 6PX -0.00582 0.00000 0.00000 0.00000 0.00281 + 32 6PY 0.00000 -0.00582 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00009 0.00046 0.00000 + 34 7PX -0.00202 0.00000 0.00000 0.00000 0.00003 + 35 7PY 0.00000 -0.00202 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00032 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00058 0.00000 + 38 8D+1 0.00003 0.00000 0.00000 0.00000 0.00035 + 39 8D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00012 -0.00005 0.00000 + 43 9D+1 -0.00002 0.00000 0.00000 0.00000 0.00023 + 44 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00159 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00247 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00071 + 21 9D-1 0.00045 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 0.00098 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00565 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.01047 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00048 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00290 + 29 5PY 0.00295 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00398 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00264 + 32 6PY 0.00281 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00168 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 35 7PY 0.00003 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00012 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00023 + 39 8D-1 0.00035 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 -0.00009 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014 + 44 9D-1 0.00023 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00071 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 0.00000 2.09205 + 25 2S 0.00000 0.00000 0.00000 -0.04347 0.49619 + 26 3S 0.00000 0.00000 0.00000 -0.05476 0.48057 + 27 4S 0.00000 0.00000 0.00000 -0.00328 0.03458 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00290 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00264 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00023 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.81825 + 27 4S 0.10094 0.02831 + 28 5PX 0.00000 0.00000 0.68321 + 29 5PY 0.00000 0.00000 0.00000 0.68321 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.50960 + 31 6PX 0.00000 0.00000 0.22602 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.22602 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.11696 + 34 7PX 0.00000 0.00000 0.00526 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00526 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.30068 + 32 6PY 0.00000 0.30068 + 33 6PZ 0.00000 0.00000 0.12506 + 34 7PX 0.01606 0.00000 0.00000 0.00315 + 35 7PY 0.00000 0.01606 0.00000 0.00000 0.00315 + 36 7PZ 0.00000 0.00000 0.00066 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00078 + 37 8D 0 0.00000 0.00271 + 38 8D+1 0.00000 0.00000 0.00159 + 39 8D-1 0.00000 0.00000 0.00000 0.00159 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00080 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00045 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00247 + 43 9D+1 0.00000 0.00000 0.00071 + 44 9D-1 0.00000 0.00000 0.00000 0.00071 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99926 0.99963 0.99963 0.00000 + 2 2S 0.90082 0.45041 0.45041 0.00000 + 3 3S 1.03206 0.51603 0.51603 0.00000 + 4 4S 0.06173 0.03087 0.03087 0.00000 + 5 5PX 0.92799 0.63685 0.29114 0.34571 + 6 5PY 0.92799 0.63685 0.29114 0.34571 + 7 5PZ 0.78679 0.39339 0.39339 0.00000 + 8 6PX 0.54141 0.34731 0.19409 0.15322 + 9 6PY 0.54141 0.34731 0.19409 0.15322 + 10 6PZ 0.23164 0.11582 0.11582 0.00000 + 11 7PX 0.01514 0.00975 0.00538 0.00437 + 12 7PY 0.01514 0.00975 0.00538 0.00437 + 13 7PZ -0.01782 -0.00891 -0.00891 0.00000 + 14 8D 0 0.01562 0.00781 0.00781 0.00000 + 15 8D+1 0.00842 0.00463 0.00378 0.00085 + 16 8D-1 0.00842 0.00463 0.00378 0.00085 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01009 -0.00504 -0.00504 0.00000 + 20 9D+1 0.00705 0.00145 0.00561 -0.00416 + 21 9D-1 0.00705 0.00145 0.00561 -0.00416 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 1.99926 0.99963 0.99963 0.00000 + 25 2S 0.90082 0.45041 0.45041 0.00000 + 26 3S 1.03206 0.51603 0.51603 0.00000 + 27 4S 0.06173 0.03087 0.03087 0.00000 + 28 5PX 0.92799 0.63685 0.29114 0.34571 + 29 5PY 0.92799 0.63685 0.29114 0.34571 + 30 5PZ 0.78679 0.39339 0.39339 0.00000 + 31 6PX 0.54141 0.34731 0.19409 0.15322 + 32 6PY 0.54141 0.34731 0.19409 0.15322 + 33 6PZ 0.23164 0.11582 0.11582 0.00000 + 34 7PX 0.01514 0.00975 0.00538 0.00437 + 35 7PY 0.01514 0.00975 0.00538 0.00437 + 36 7PZ -0.01782 -0.00891 -0.00891 0.00000 + 37 8D 0 0.01562 0.00781 0.00781 0.00000 + 38 8D+1 0.00842 0.00463 0.00378 0.00085 + 39 8D-1 0.00842 0.00463 0.00378 0.00085 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.01009 -0.00504 -0.00504 0.00000 + 43 9D+1 0.00705 0.00145 0.00561 -0.00416 + 44 9D-1 0.00705 0.00145 0.00561 -0.00416 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.309823 -0.309823 + 2 O -0.309823 8.309823 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 1.373446 -0.373446 + 2 O -0.373446 1.373446 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Electronic spatial extent (au): = 43.5139 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.1298 YY= -10.1298 ZZ= -10.3061 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0587 YY= 0.0587 ZZ= -0.1175 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.2446 YYYY= -7.2446 ZZZZ= -27.9697 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.4149 XXZZ= -6.1743 YYZZ= -6.1743 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.807327834277D+01 E-N=-4.108835989032D+02 KE= 1.493699531252D+02 + Symmetry AG KE= 6.950953389264D+01 + Symmetry B1G KE= 2.384947335428D-34 + Symmetry B2G KE= 3.003686325456D+00 + Symmetry B3G KE= 3.003686325456D+00 + Symmetry AU KE= 9.321311999175D-34 + Symmetry B1U KE= 6.504266398447D+01 + Symmetry B2U KE= 4.405191298581D+00 + Symmetry B3U KE= 4.405191298581D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -20.761360 29.211152 + 2 (SGU)--O -20.760770 29.215854 + 3 (SGG)--O -1.715254 2.894231 + 4 (SGU)--O -1.194723 3.305478 + 5 (SGG)--O -0.824446 2.649384 + 6 (PIU)--O -0.824446 2.202596 + 7 (PIU)--O -0.773590 2.202596 + 8 (PIG)--O -0.533559 3.003686 + 9 (PIG)--O -0.533559 3.003686 + 10 (SGU)--V 0.120735 0.239430 + 11 (SGG)--V 0.169194 0.427508 + 12 (PIU)--V 0.181829 0.342423 + 13 (PIU)--V 0.181829 0.342423 + 14 (PIG)--V 0.237473 0.343877 + 15 (PIG)--V 0.237473 0.343877 + 16 (SGG)--V 0.246555 0.392077 + 17 (SGU)--V 0.385275 1.055835 + 18 (SGU)--V 0.500459 3.252671 + 19 (DLTG)--V 0.814072 1.073024 + 20 (DLTG)--V 0.814072 1.073024 + 21 (SGG)--V 0.984060 1.556292 + 22 (PIU)--V 1.024870 1.341152 + 23 (PIU)--V 1.024870 1.341152 + 24 (DLTU)--V 1.140179 1.353065 + 25 (DLTU)--V 1.140179 1.353065 + 26 (SGU)--V 1.213819 2.559858 + 27 (PIG)--V 1.238777 2.714064 + 28 (PIG)--V 1.238777 2.714064 + 29 (PIU)--V 1.260477 3.840043 + 30 (PIU)--V 1.260477 3.840043 + 31 (SGU)--V 1.361382 3.473866 + 32 (SGG)--V 1.536954 3.910338 + 33 (PIG)--V 1.674739 2.484707 + 34 (PIG)--V 1.674739 2.484707 + 35 (SGG)--V 2.408933 4.583825 + 36 (PIU)--V 3.097014 4.416620 + 37 (PIU)--V 3.097014 4.416620 + 38 (SGG)--V 3.287761 5.042681 + 39 (DLTG)--V 3.333740 4.667726 + 40 (DLTG)--V 3.333740 4.667726 + 41 (DLTU)--V 3.527030 4.902054 + 42 (DLTU)--V 3.527030 4.902054 + 43 (SGU)--V 3.611033 5.342345 + 44 (PIG)--V 3.981841 5.471058 + 45 (PIG)--V 3.981841 5.471058 + 46 (SGU)--V 4.233284 6.191351 + Total kinetic energy from orbitals= 1.553773257761D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.062647 1.062647 -2.125294 + 2 Atom 1.062647 1.062647 -2.125294 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000 + 1 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0000 1.0000 0.0000 + Bcc 1.0626 -76.892 -27.437 -25.649 1.0000 0.0000 0.0000 + + Baa -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000 + 2 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0000 1.0000 0.0000 + Bcc 1.0626 -76.892 -27.437 -25.649 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\O2(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,3\O\O,1,1.20639068\\Version=ES64L-G09RevD.01\State=3-SGG\HF= + -149.620178\MP2=-150.0247454\MP3=-150.0029451\PUHF=-149.620178\PMP2-0= + -150.0247454\MP4SDQ=-150.0143812\CCSD=-150.0111094\CCSD(T)=-150.024433 + 8\RMSD=1.065e-09\PG=D*H [C*(O1.O1)]\\@ + + + WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? + - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. + Job cpu time: 0 days 0 hours 1 minutes 23.1 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:32:04 2019. diff --git a/G09/Small_core/Molecules/avdz/O2.xyz b/G09/Small_core/Molecules/avdz/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/G09/Small_core/Molecules/avdz/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Small_core/Molecules/avdz/OH.inp b/G09/Small_core/Molecules/avdz/OH.inp new file mode 100644 index 0000000..aa76540 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/OH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Small_core/Molecules/avdz/OH.out b/G09/Small_core/Molecules/avdz/OH.out new file mode 100644 index 0000000..c08b0c8 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/OH.out @@ -0,0 +1,1402 @@ + Entering Gaussian System, Link 0=g09 + Input=OH.inp + Output=OH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7583.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7584. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:32:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + O + H 1 ROH + Variables: + ROH 0.97613 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 1 + AtmWgt= 15.9949146 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 8.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.976133 + --------------------------------------------------------------------- + Stoichiometry HO(2) + Framework group C*V[C*(HO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.108459 + 2 1 0 0.000000 0.000000 -0.867674 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579 + Leave Link 202 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.204958291676 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.204958291676 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.204958291676 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.204958291676 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.204958291676 + 0.3320000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.639666333411 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.639666333411 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.639666333411 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.639666333411 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.639666333411 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 4.3369257307 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 6.92D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -75.3456470087154 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + Leave Link 401 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=996614. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.3853490188824 + DIIS: error= 3.09D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.3853490188824 IErMin= 1 ErrMin= 3.09D-02 + ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-02 BMatP= 3.06D-02 + IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + GapD= 0.210 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.27D-03 MaxDP=5.37D-02 OVMax= 4.95D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -75.3920685067074 Delta-E= -0.006719487825 Rises=F Damp=T + DIIS: error= 1.72D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.3920685067074 IErMin= 2 ErrMin= 1.72D-02 + ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.06D-02 + IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 + Coeff-Com: -0.624D+00 0.162D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.517D+00 0.152D+01 + Gap= 0.207 Goal= None Shift= 0.000 + RMSDP=1.43D-03 MaxDP=1.86D-02 DE=-6.72D-03 OVMax= 2.92D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -75.3987576724712 Delta-E= -0.006689165764 Rises=F Damp=F + DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -75.3987576724712 IErMin= 3 ErrMin= 3.55D-03 + ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 7.01D-03 + IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 + Coeff-Com: -0.184D+00 0.310D+00 0.874D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D+00 0.299D+00 0.879D+00 + Gap= 0.202 Goal= None Shift= 0.000 + RMSDP=8.71D-04 MaxDP=2.03D-02 DE=-6.69D-03 OVMax= 2.13D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -75.3990729807375 Delta-E= -0.000315308266 Rises=F Damp=F + DIIS: error= 7.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -75.3990729807375 IErMin= 4 ErrMin= 7.44D-04 + ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.96D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 + Coeff-Com: -0.474D-01 0.699D-01 0.186D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.470D-01 0.694D-01 0.184D+00 0.793D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.76D-04 MaxDP=6.27D-03 DE=-3.15D-04 OVMax= 6.29D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -75.3990948947109 Delta-E= -0.000021913973 Rises=F Damp=F + DIIS: error= 4.18D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -75.3990948947109 IErMin= 5 ErrMin= 4.18D-04 + ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.81D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 + Coeff-Com: 0.286D-01-0.509D-01-0.117D+00 0.109D+00 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.236D-01 0.976D+00 + Coeff: 0.285D-01-0.507D-01-0.117D+00 0.109D+00 0.103D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=9.98D-05 MaxDP=2.13D-03 DE=-2.19D-05 OVMax= 2.53D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -75.3990993538079 Delta-E= -0.000004459097 Rises=F Damp=F + DIIS: error= 9.01D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -75.3990993538079 IErMin= 6 ErrMin= 9.01D-05 + ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01 + Coeff: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=3.48D-04 DE=-4.46D-06 OVMax= 5.01D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -75.3990996745390 Delta-E= -0.000000320731 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -75.3990996745390 IErMin= 7 ErrMin= 2.98D-05 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01 + Coeff: 0.106D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=6.15D-06 MaxDP=9.18D-05 DE=-3.21D-07 OVMax= 9.13D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -75.3990996980086 Delta-E= -0.000000023470 Rises=F Damp=F + DIIS: error= 4.59D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -75.3990996980086 IErMin= 8 ErrMin= 4.59D-06 + ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01 + Coeff-Com: -0.661D-01 0.112D+01 + Coeff: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01 + Coeff: -0.661D-01 0.112D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=1.92D-05 DE=-2.35D-08 OVMax= 1.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -75.3990996992932 Delta-E= -0.000000001285 Rises=F Damp=F + DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -75.3990996992932 IErMin= 9 ErrMin= 1.39D-06 + ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02 + Coeff-Com: -0.512D-01-0.342D-01 0.108D+01 + Coeff: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02 + Coeff: -0.512D-01-0.342D-01 0.108D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=4.89D-06 DE=-1.28D-09 OVMax= 5.24D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -75.3990996993518 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -75.3990996993518 IErMin=10 ErrMin= 2.11D-07 + ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 4.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02 + Coeff-Com: 0.980D-02-0.299D-01-0.172D+00 0.119D+01 + Coeff: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02 + Coeff: 0.980D-02-0.299D-01-0.172D+00 0.119D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=5.07D-08 MaxDP=5.48D-07 DE=-5.85D-11 OVMax= 6.81D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -75.3990996993536 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -75.3990996993536 IErMin=11 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 1.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04 + Coeff-Com: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01 + Coeff: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04 + Coeff: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=9.92D-09 MaxDP=1.83D-07 DE=-1.82D-12 OVMax= 2.11D-07 + + SCF Done: E(ROHF) = -75.3990996994 A.U. after 11 cycles + NFock= 11 Conv=0.99D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.529929176503D+01 PE=-1.878455429326D+02 EE= 3.281022573750D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 32 + NBasis= 32 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 32 NOA= 5 NOB= 4 NVA= 27 NVB= 28 + Singles contribution to E2= -0.2961906460D-02 + Leave Link 801 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33369594 + LASXX= 19035 LTotXX= 19035 LenRXX= 19035 + LTotAB= 22116 MaxLAS= 95200 LenRXY= 95200 + NonZer= 102400 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 835131 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33369594 + LASXX= 15825 LTotXX= 15825 LenRXX= 76160 + LTotAB= 13008 MaxLAS= 76160 LenRXY= 13008 + NonZer= 81920 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 810064 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7096283616D-02 E2= -0.2748490242D-01 + alpha-beta T2 = 0.3199792076D-01 E2= -0.1252051345D+00 + beta-beta T2 = 0.3472970990D-02 E2= -0.1312994021D-01 + ANorm= 0.1021607254D+01 + E2 = -0.1687818836D+00 EUMP2 = -0.75567881582984D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.75399099699D+02 E(PMP2)= -0.75567881583D+02 + Leave Link 804 at Fri Apr 5 16:32:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.14429663D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6280881D-02 conv= 1.00D-05. + RLE energy= -0.1666020131 + E3= -0.12224013D-01 EROMP3= -0.75580105596D+02 + E4(SDQ)= -0.20027891D-02 ROMP4(SDQ)= -0.75582108385D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16657242 E(Corr)= -75.565672123 + NORM(A)= 0.10209373D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2273469D-01 conv= 1.00D-05. + RLE energy= -0.1685276738 + DE(Corr)= -0.17853017 E(CORR)= -75.577629874 Delta=-1.20D-02 + NORM(A)= 0.10214259D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0848313D-01 conv= 1.00D-05. + RLE energy= -0.1725027606 + DE(Corr)= -0.17908373 E(CORR)= -75.578183429 Delta=-5.54D-04 + NORM(A)= 0.10227564D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.2424928D-02 conv= 1.00D-05. + RLE energy= -0.2002872042 + DE(Corr)= -0.18015009 E(CORR)= -75.579249789 Delta=-1.07D-03 + NORM(A)= 0.10388049D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2524836D-01 conv= 1.00D-05. + RLE energy= -0.1815851693 + DE(Corr)= -0.18838706 E(CORR)= -75.587486756 Delta=-8.24D-03 + NORM(A)= 0.10268329D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.5135854D-02 conv= 1.00D-05. + RLE energy= -0.1835151478 + DE(Corr)= -0.18289932 E(CORR)= -75.581999017 Delta= 5.49D-03 + NORM(A)= 0.10279242D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0736347D-03 conv= 1.00D-05. + RLE energy= -0.1834950034 + DE(Corr)= -0.18350446 E(CORR)= -75.582604158 Delta=-6.05D-04 + NORM(A)= 0.10279120D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.5165764D-04 conv= 1.00D-05. + RLE energy= -0.1834926700 + DE(Corr)= -0.18349595 E(CORR)= -75.582595645 Delta= 8.51D-06 + NORM(A)= 0.10279057D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2621979D-04 conv= 1.00D-05. + RLE energy= -0.1834938625 + DE(Corr)= -0.18349292 E(CORR)= -75.582592623 Delta= 3.02D-06 + NORM(A)= 0.10279063D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.3356649D-05 conv= 1.00D-05. + RLE energy= -0.1834941837 + DE(Corr)= -0.18349397 E(CORR)= -75.582593670 Delta=-1.05D-06 + NORM(A)= 0.10279062D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.0562364D-05 conv= 1.00D-05. + RLE energy= -0.1834941411 + DE(Corr)= -0.18349399 E(CORR)= -75.582593693 Delta=-2.30D-08 + NORM(A)= 0.10279064D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.4220949D-06 conv= 1.00D-05. + RLE energy= -0.1834941392 + DE(Corr)= -0.18349414 E(CORR)= -75.582593837 Delta=-1.44D-07 + NORM(A)= 0.10279064D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.4138335D-06 conv= 1.00D-05. + RLE energy= -0.1834941514 + DE(Corr)= -0.18349413 E(CORR)= -75.582593833 Delta= 4.00D-09 + NORM(A)= 0.10279065D+01 + CI/CC converged in 13 iterations to DelEn= 4.00D-09 Conv= 1.00D-07 ErrA1= 3.41D-06 Conv= 1.00D-05 + Largest amplitude= 3.86D-02 + Time for triples= 4.68 seconds. + T4(CCSD)= -0.37224990D-02 + T5(CCSD)= 0.30234852D-03 + CCSD(T)= -0.75586013983D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:32:26 2019, MaxMem= 33554432 cpu: 7.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) + (?A) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + Unable to determine electronic state: partially filled degenerate orbitals. + Alpha occ. eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588 + Alpha virt. eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464 + Alpha virt. eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529 + Alpha virt. eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755 + Alpha virt. eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438 + Alpha virt. eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515 + Alpha virt. eigenvalues -- 3.65384 4.08855 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588 + 1 1 O 1S 0.99733 -0.21492 -0.06627 0.00000 0.00000 + 2 2S 0.01560 0.47159 0.15046 0.00000 0.00000 + 3 3S -0.00697 0.45650 0.29178 0.00000 0.00000 + 4 4S -0.00325 0.04441 0.06105 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.68001 + 6 5PY 0.00000 0.00000 0.00000 0.64966 0.00000 + 7 5PZ -0.00147 -0.08287 0.53019 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.44187 + 9 6PY 0.00000 0.00000 0.00000 0.45188 0.00000 + 10 6PZ 0.00196 0.00275 0.27037 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03630 + 12 7PY 0.00000 0.00000 0.00000 0.06284 0.00000 + 13 7PZ 0.00101 -0.01280 0.02587 0.00000 0.00000 + 14 8D 0 0.00021 0.00985 -0.02130 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01234 + 16 8D-1 0.00000 0.00000 0.00000 -0.01189 0.00000 + 17 8D+2 -0.00026 -0.00040 0.00029 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00037 -0.01994 0.00955 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02008 + 21 9D-1 0.00000 0.00000 0.00000 -0.01640 0.00000 + 22 9D+2 -0.00002 -0.00317 -0.00083 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00064 0.23357 -0.38398 0.00000 0.00000 + 25 2S 0.00579 -0.03657 -0.08799 0.00000 0.00000 + 26 3S 0.00040 -0.00238 -0.00515 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01958 + 28 4PY 0.00000 0.00000 0.00000 0.02586 0.00000 + 29 4PZ -0.00043 0.04553 -0.04565 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00160 + 31 5PY 0.00000 0.00000 0.00000 0.01540 0.00000 + 32 5PZ 0.00247 -0.01505 0.00819 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464 + 1 1 O 1S 0.02403 0.00034 0.00000 0.00000 0.06192 + 2 2S -0.05433 -0.06758 0.00000 0.00000 -0.15250 + 3 3S -0.16415 0.37013 0.00000 0.00000 -0.23397 + 4 4S -1.28395 2.87385 0.00000 0.00000 2.55194 + 5 5PX 0.00000 0.00000 -0.15168 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.17654 0.00000 + 7 5PZ 0.06344 0.19004 0.00000 0.00000 0.10229 + 8 6PX 0.00000 0.00000 -0.30199 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.31770 0.00000 + 10 6PZ 0.14766 0.00447 0.00000 0.00000 -0.18724 + 11 7PX 0.00000 0.00000 1.27005 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.27206 0.00000 + 13 7PZ 0.32414 -1.89539 0.00000 0.00000 0.24322 + 14 8D 0 -0.00119 -0.00917 0.00000 0.00000 0.01141 + 15 8D+1 0.00000 0.00000 0.01251 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.01317 0.00000 + 17 8D+2 -0.00112 -0.00034 0.00000 0.00000 -0.00287 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01430 0.06628 0.00000 0.00000 0.00969 + 20 9D+1 0.00000 0.00000 -0.04242 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.04262 0.00000 + 22 9D+2 0.00159 0.00089 0.00000 0.00000 0.00476 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.02666 -0.02714 0.00000 0.00000 0.07330 + 25 2S 0.67746 -2.32523 0.00000 0.00000 -0.63222 + 26 3S 1.57673 -1.09350 0.00000 0.00000 -1.20890 + 27 4PX 0.00000 0.00000 0.01018 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00957 0.00000 + 29 4PZ -0.00534 -0.04940 0.00000 0.00000 -0.03056 + 30 5PX 0.00000 0.00000 -0.23804 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 -0.24594 0.00000 + 32 5PZ 0.18402 -0.72196 0.00000 0.00000 -0.92327 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529 + 1 1 O 1S 0.01759 0.00000 0.00000 0.09445 -0.00011 + 2 2S -0.03267 0.00000 0.00000 -0.01215 0.15737 + 3 3S -0.13600 0.00000 0.00000 -2.31914 -0.83101 + 4 4S 4.12013 0.00000 0.00000 -5.45249 -3.37171 + 5 5PX 0.00000 -0.08828 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.10117 0.00000 0.00000 + 7 5PZ -0.18246 0.00000 0.00000 0.26782 -0.16607 + 8 6PX 0.00000 -0.42161 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.43268 0.00000 0.00000 + 10 6PZ -0.63627 0.00000 0.00000 0.96757 0.41175 + 11 7PX 0.00000 -0.80635 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.80304 0.00000 0.00000 + 13 7PZ -1.62175 0.00000 0.00000 1.33540 1.50628 + 14 8D 0 -0.00952 0.00000 0.00000 -0.01249 -0.05265 + 15 8D+1 0.00000 -0.03103 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.03159 0.00000 0.00000 + 17 8D+2 -0.00179 0.00000 0.00000 -0.00399 -0.00079 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.09069 0.00000 0.00000 0.03352 -0.68468 + 20 9D+1 0.00000 0.09675 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.10134 0.00000 0.00000 + 22 9D+2 0.00775 0.00000 0.00000 0.01560 0.05259 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.20491 0.00000 0.00000 0.21023 -0.69711 + 25 2S -3.76820 0.00000 0.00000 6.37687 4.64787 + 26 3S -0.71272 0.00000 0.00000 1.02941 0.31000 + 27 4PX 0.00000 0.00375 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00483 0.00000 0.00000 + 29 4PZ -0.05543 0.00000 0.00000 -0.00337 0.27939 + 30 5PX 0.00000 1.63000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 1.63146 0.00000 0.00000 + 32 5PZ 0.05217 0.00000 0.00000 2.97312 0.56742 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755 + 1 1 O 1S 0.00000 -0.00195 0.00000 0.00000 0.03521 + 2 2S 0.00000 -0.02601 0.00000 0.00000 -0.05026 + 3 3S 0.00000 0.12043 0.00000 0.00000 -1.27385 + 4 4S 0.00000 0.23230 0.00000 0.00000 -2.96372 + 5 5PX 0.00000 0.00000 -0.16064 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.16452 0.00000 + 7 5PZ 0.00000 0.00482 0.00000 0.00000 -0.66395 + 8 6PX 0.00000 0.00000 0.02238 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.02147 0.00000 + 10 6PZ 0.00000 -0.02853 0.00000 0.00000 1.55118 + 11 7PX 0.00000 0.00000 -0.58578 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.58396 0.00000 + 13 7PZ 0.00000 -0.09284 0.00000 0.00000 0.50017 + 14 8D 0 0.00000 0.00459 0.00000 0.00000 -0.08597 + 15 8D+1 0.00000 0.00000 -0.01543 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.01583 0.00000 + 17 8D+2 0.00000 -0.02796 0.00000 0.00000 -0.00192 + 18 8D-2 -0.02804 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01840 0.00000 0.00000 0.55922 + 20 9D+1 0.00000 0.00000 1.15953 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 1.15693 0.00000 + 22 9D+2 0.00000 1.01246 0.00000 0.00000 0.00718 + 23 9D-2 1.01413 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.05323 0.00000 0.00000 -0.37397 + 25 2S 0.00000 -0.34996 0.00000 0.00000 4.00062 + 26 3S 0.00000 -0.02224 0.00000 0.00000 0.36552 + 27 4PX 0.00000 0.00000 -0.04854 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 -0.05424 0.00000 + 29 4PZ 0.00000 -0.01949 0.00000 0.00000 0.49946 + 30 5PX 0.00000 0.00000 0.91650 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.91340 0.00000 + 32 5PZ 0.00000 -0.08782 0.00000 0.00000 1.31767 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438 + 1 1 O 1S 0.00000 0.00000 0.04785 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.88594 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.10127 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.79467 0.00000 0.00000 + 5 5PX -0.95102 0.00000 0.00000 -0.00238 0.00000 + 6 5PY 0.00000 -0.96587 0.00000 0.00000 0.00087 + 7 5PZ 0.00000 0.00000 -0.45635 0.00000 0.00000 + 8 6PX 1.44966 0.00000 0.00000 -0.50589 0.00000 + 9 6PY 0.00000 1.43597 0.00000 0.00000 -0.51716 + 10 6PZ 0.00000 0.00000 1.32954 0.00000 0.00000 + 11 7PX -0.18818 0.00000 0.00000 0.12305 0.00000 + 12 7PY 0.00000 -0.18884 0.00000 0.00000 0.12272 + 13 7PZ 0.00000 0.00000 -0.05641 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.07965 0.00000 0.00000 + 15 8D+1 0.00065 0.00000 0.00000 -0.07195 0.00000 + 16 8D-1 0.00000 0.00071 0.00000 0.00000 -0.07114 + 17 8D+2 0.00000 0.00000 -0.00287 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -1.06955 0.00000 0.00000 + 20 9D+1 -0.33335 0.00000 0.00000 0.77374 0.00000 + 21 9D-1 0.00000 -0.32707 0.00000 0.00000 0.78019 + 22 9D+2 0.00000 0.00000 -0.01346 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 1.47564 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.37192 0.00000 0.00000 + 26 3S 0.00000 0.00000 0.26764 0.00000 0.00000 + 27 4PX 0.00007 0.00000 0.00000 1.35625 0.00000 + 28 4PY 0.00000 0.00904 0.00000 0.00000 1.35601 + 29 4PZ 0.00000 0.00000 -0.16052 0.00000 0.00000 + 30 5PX -0.56117 0.00000 0.00000 -0.14093 0.00000 + 31 5PY 0.00000 -0.56113 0.00000 0.00000 -0.13566 + 32 5PZ 0.00000 0.00000 -0.33562 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515 + 1 1 O 1S -0.00928 0.08330 0.00360 0.00000 0.00000 + 2 2S 1.43565 1.37820 0.01735 0.00000 0.00000 + 3 3S -2.08871 -4.58731 -0.12065 0.00000 0.00000 + 4 4S -1.45694 -3.34263 -0.07670 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.02945 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.71507 0.16621 0.01398 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.11340 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.76475 2.69011 0.07917 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.22490 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.28541 1.03562 0.01847 0.00000 0.00000 + 14 8D 0 -0.03093 0.34851 -0.03276 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.19864 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00716 -0.01281 1.16503 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 1.16563 0.00000 + 19 9D 0 -0.05255 -1.39064 -0.01752 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.68761 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.00051 0.00852 -0.57507 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 -0.57535 0.00000 + 24 2 H 1S 0.03762 2.46977 0.08249 0.00000 0.00000 + 25 2S 2.14562 4.90337 0.11755 0.00000 0.00000 + 26 3S 0.27338 0.39617 0.00851 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.15773 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.96426 1.11955 0.05215 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.43595 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 1.27492 1.43197 0.03868 0.00000 0.00000 + 31 32 + V V + Eigenvalues -- 3.65384 4.08855 + 1 1 O 1S 0.00000 -0.06206 + 2 2S 0.00000 -0.48953 + 3 3S 0.00000 2.66233 + 4 4S 0.00000 1.33974 + 5 5PX 0.00000 0.00000 + 6 5PY -0.02988 0.00000 + 7 5PZ 0.00000 -0.31430 + 8 6PX 0.00000 0.00000 + 9 6PY 0.11279 0.00000 + 10 6PZ 0.00000 -1.61591 + 11 7PX 0.00000 0.00000 + 12 7PY 0.22387 0.00000 + 13 7PZ 0.00000 -0.23868 + 14 8D 0 0.00000 1.27029 + 15 8D+1 0.00000 0.00000 + 16 8D-1 1.19867 0.00000 + 17 8D+2 0.00000 0.03383 + 18 8D-2 0.00000 0.00000 + 19 9D 0 0.00000 0.03768 + 20 9D+1 0.00000 0.00000 + 21 9D-1 -0.68713 0.00000 + 22 9D+2 0.00000 -0.01714 + 23 9D-2 0.00000 0.00000 + 24 2 H 1S 0.00000 -1.75517 + 25 2S 0.00000 -2.13281 + 26 3S 0.00000 -0.14626 + 27 4PX 0.00000 0.00000 + 28 4PY 0.15679 0.00000 + 29 4PZ 0.00000 -1.16886 + 30 5PX 0.00000 0.00000 + 31 5PY -0.43410 0.00000 + 32 5PZ 0.00000 -0.79894 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04525 + 2 2S -0.09577 0.24528 + 3 3S -0.12440 0.25907 0.29358 + 4 4S -0.01683 0.03008 0.03811 0.00571 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.46241 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.01879 0.04067 0.11688 0.02869 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30048 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01655 0.04201 0.08013 0.01662 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02468 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00205 -0.00213 0.00170 0.00101 0.00000 + 14 8D 0 -0.00050 0.00145 -0.00172 -0.00086 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00839 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00019 -0.00015 -0.00010 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00329 -0.00797 -0.00631 -0.00030 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01365 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00072 -0.00162 -0.00169 -0.00019 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02412 0.05239 -0.00542 -0.01307 0.00000 + 25 2S 0.01946 -0.03039 -0.04241 -0.00701 0.00000 + 26 3S 0.00125 -0.00189 -0.00259 -0.00042 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01331 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00719 0.01459 0.00747 -0.00076 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00109 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00516 -0.00583 -0.00450 -0.00018 0.00000 + 6 7 8 9 10 + 6 5PY 0.42206 + 7 5PZ 0.00000 0.28797 + 8 6PX 0.00000 0.00000 0.19525 + 9 6PY 0.29357 0.00000 0.00000 0.20420 + 10 6PZ 0.00000 0.14312 0.00000 0.00000 0.07311 + 11 7PX 0.00000 0.00000 0.01604 0.00000 0.00000 + 12 7PY 0.04082 0.00000 0.00000 0.02840 0.00000 + 13 7PZ 0.00000 0.01478 0.00000 0.00000 0.00696 + 14 8D 0 0.00000 -0.01211 0.00000 0.00000 -0.00573 + 15 8D+1 0.00000 0.00000 -0.00545 0.00000 0.00000 + 16 8D-1 -0.00773 0.00000 0.00000 -0.00537 0.00000 + 17 8D+2 0.00000 0.00019 0.00000 0.00000 0.00008 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00672 0.00000 0.00000 0.00253 + 20 9D+1 0.00000 0.00000 -0.00887 0.00000 0.00000 + 21 9D-1 -0.01066 0.00000 0.00000 -0.00741 0.00000 + 22 9D+2 0.00000 -0.00018 0.00000 0.00000 -0.00023 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.22294 0.00000 0.00000 -0.10317 + 25 2S 0.00000 -0.04363 0.00000 0.00000 -0.02388 + 26 3S 0.00000 -0.00254 0.00000 0.00000 -0.00140 + 27 4PX 0.00000 0.00000 0.00865 0.00000 0.00000 + 28 4PY 0.01680 0.00000 0.00000 0.01169 0.00000 + 29 4PZ 0.00000 -0.02797 0.00000 0.00000 -0.01222 + 30 5PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 31 5PY 0.01001 0.00000 0.00000 0.00696 0.00000 + 32 5PZ 0.00000 0.00559 0.00000 0.00000 0.00218 + 11 12 13 14 15 + 11 7PX 0.00132 + 12 7PY 0.00000 0.00395 + 13 7PZ 0.00000 0.00000 0.00083 + 14 8D 0 0.00000 0.00000 -0.00068 0.00055 + 15 8D+1 -0.00045 0.00000 0.00000 0.00000 0.00015 + 16 8D-1 0.00000 -0.00075 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00001 -0.00001 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00050 -0.00040 0.00000 + 20 9D+1 -0.00073 0.00000 0.00000 0.00000 0.00025 + 21 9D-1 0.00000 -0.00103 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00002 -0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.01292 0.01048 0.00000 + 25 2S 0.00000 0.00000 -0.00180 0.00152 0.00000 + 26 3S 0.00000 0.00000 -0.00010 0.00009 0.00000 + 27 4PX 0.00071 0.00000 0.00000 0.00000 -0.00024 + 28 4PY 0.00000 0.00163 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00176 0.00142 0.00000 + 30 5PX 0.00006 0.00000 0.00000 0.00000 -0.00002 + 31 5PY 0.00000 0.00097 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00041 -0.00032 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00014 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00001 0.00000 0.00049 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00040 + 21 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00006 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00021 0.00000 -0.00832 0.00000 + 25 2S 0.00000 -0.00001 0.00000 -0.00011 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00039 + 28 4PY -0.00031 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00003 0.00000 -0.00134 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 31 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00001 0.00000 0.00038 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00027 + 22 9D+2 0.00000 0.00001 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00042 0.00000 0.20200 + 25 2S 0.00000 0.00019 0.00000 0.02525 0.00911 + 26 3S 0.00000 0.00001 0.00000 0.00142 0.00054 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00042 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00011 0.00000 0.02816 0.00235 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00025 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00004 0.00000 -0.00666 -0.00016 + 26 27 28 29 30 + 26 3S 0.00003 + 27 4PX 0.00000 0.00038 + 28 4PY 0.00000 0.00000 0.00067 + 29 4PZ 0.00013 0.00000 0.00000 0.00416 + 30 5PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00040 0.00000 0.00000 + 32 5PZ -0.00001 0.00000 0.00000 -0.00106 0.00000 + 31 32 + 31 5PY 0.00024 + 32 5PZ 0.00000 0.00030 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04525 + 2 2S -0.09577 0.24528 + 3 3S -0.12440 0.25907 0.29358 + 4 4S -0.01683 0.03008 0.03811 0.00571 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.01879 0.04067 0.11688 0.02869 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01655 0.04201 0.08013 0.01662 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00205 -0.00213 0.00170 0.00101 0.00000 + 14 8D 0 -0.00050 0.00145 -0.00172 -0.00086 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00019 -0.00015 -0.00010 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00329 -0.00797 -0.00631 -0.00030 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00072 -0.00162 -0.00169 -0.00019 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.02412 0.05239 -0.00542 -0.01307 0.00000 + 25 2S 0.01946 -0.03039 -0.04241 -0.00701 0.00000 + 26 3S 0.00125 -0.00189 -0.00259 -0.00042 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00719 0.01459 0.00747 -0.00076 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00516 -0.00583 -0.00450 -0.00018 0.00000 + 6 7 8 9 10 + 6 5PY 0.42206 + 7 5PZ 0.00000 0.28797 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.29357 0.00000 0.00000 0.20420 + 10 6PZ 0.00000 0.14312 0.00000 0.00000 0.07311 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.04082 0.00000 0.00000 0.02840 0.00000 + 13 7PZ 0.00000 0.01478 0.00000 0.00000 0.00696 + 14 8D 0 0.00000 -0.01211 0.00000 0.00000 -0.00573 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.00773 0.00000 0.00000 -0.00537 0.00000 + 17 8D+2 0.00000 0.00019 0.00000 0.00000 0.00008 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00672 0.00000 0.00000 0.00253 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.01066 0.00000 0.00000 -0.00741 0.00000 + 22 9D+2 0.00000 -0.00018 0.00000 0.00000 -0.00023 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.22294 0.00000 0.00000 -0.10317 + 25 2S 0.00000 -0.04363 0.00000 0.00000 -0.02388 + 26 3S 0.00000 -0.00254 0.00000 0.00000 -0.00140 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.01680 0.00000 0.00000 0.01169 0.00000 + 29 4PZ 0.00000 -0.02797 0.00000 0.00000 -0.01222 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.01001 0.00000 0.00000 0.00696 0.00000 + 32 5PZ 0.00000 0.00559 0.00000 0.00000 0.00218 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00395 + 13 7PZ 0.00000 0.00000 0.00083 + 14 8D 0 0.00000 0.00000 -0.00068 0.00055 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.00075 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00001 -0.00001 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00050 -0.00040 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 -0.00103 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00002 -0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 -0.01292 0.01048 0.00000 + 25 2S 0.00000 0.00000 -0.00180 0.00152 0.00000 + 26 3S 0.00000 0.00000 -0.00010 0.00009 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00163 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00176 0.00142 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00097 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00041 -0.00032 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00014 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00001 0.00000 0.00049 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00006 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00021 0.00000 -0.00832 0.00000 + 25 2S 0.00000 -0.00001 0.00000 -0.00011 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00031 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00003 0.00000 -0.00134 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00001 0.00000 0.00038 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00027 + 22 9D+2 0.00000 0.00001 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 -0.00042 0.00000 0.20200 + 25 2S 0.00000 0.00019 0.00000 0.02525 0.00911 + 26 3S 0.00000 0.00001 0.00000 0.00142 0.00054 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY -0.00042 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 -0.00011 0.00000 0.02816 0.00235 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00025 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00004 0.00000 -0.00666 -0.00016 + 26 27 28 29 30 + 26 3S 0.00003 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00067 + 29 4PZ 0.00013 0.00000 0.00000 0.00416 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00040 0.00000 0.00000 + 32 5PZ -0.00001 0.00000 0.00000 -0.00106 0.00000 + 31 32 + 31 5PY 0.00024 + 32 5PZ 0.00000 0.00030 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09050 + 2 2S -0.04313 0.49055 + 3 3S -0.04573 0.41048 0.58715 + 4 4S -0.00236 0.02334 0.05561 0.01142 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.46241 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15062 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00323 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00227 0.03001 -0.00526 -0.01143 0.00000 + 25 2S 0.00249 -0.02128 -0.05434 -0.01150 0.00000 + 26 3S 0.00008 -0.00069 -0.00204 -0.00066 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00246 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00141 0.01275 0.00580 -0.00017 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00020 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00094 -0.00509 -0.00551 -0.00014 0.00000 + 6 7 8 9 10 + 6 5PY 0.84411 + 7 5PZ 0.00000 0.57595 + 8 6PX 0.00000 0.00000 0.19525 + 9 6PY 0.29432 0.00000 0.00000 0.40840 + 10 6PZ 0.00000 0.14348 0.00000 0.00000 0.14622 + 11 7PX 0.00000 0.00000 0.00916 0.00000 0.00000 + 12 7PY 0.01067 0.00000 0.00000 0.03242 0.00000 + 13 7PZ 0.00000 0.00386 0.00000 0.00000 0.00795 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.12199 0.00000 0.00000 0.12791 + 25 2S 0.00000 0.00931 0.00000 0.00000 0.01887 + 26 3S 0.00000 0.00007 0.00000 0.00000 0.00022 + 27 4PX 0.00000 0.00000 0.00330 0.00000 0.00000 + 28 4PY 0.00621 0.00000 0.00000 0.00892 0.00000 + 29 4PZ 0.00000 0.02122 0.00000 0.00000 0.00335 + 30 5PX 0.00000 0.00000 0.00045 0.00000 0.00000 + 31 5PY 0.00363 0.00000 0.00000 0.00883 0.00000 + 32 5PZ 0.00000 0.00030 0.00000 0.00000 0.00101 + 11 12 13 14 15 + 11 7PX 0.00132 + 12 7PY 0.00000 0.00790 + 13 7PZ 0.00000 0.00000 0.00167 + 14 8D 0 0.00000 0.00000 0.00000 0.00110 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00015 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00041 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00909 0.00474 0.00000 + 25 2S 0.00000 0.00000 0.00181 0.00007 0.00000 + 26 3S 0.00000 0.00000 0.00005 0.00000 0.00000 + 27 4PX 0.00014 0.00000 0.00000 0.00000 0.00007 + 28 4PY 0.00000 0.00062 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00039 0.00054 0.00000 + 30 5PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00141 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00041 0.00004 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00028 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00098 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00040 + 21 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.00773 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00022 + 28 4PY 0.00019 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00039 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 31 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00054 + 22 9D+2 0.00000 0.00002 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.40400 + 25 2S 0.00000 0.00000 0.00000 0.03459 0.01823 + 26 3S 0.00000 0.00000 0.00000 0.00086 0.00077 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00047 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00018 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00006 + 27 4PX 0.00000 0.00038 + 28 4PY 0.00000 0.00000 0.00134 + 29 4PZ 0.00000 0.00000 0.00000 0.00831 + 30 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00037 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 + 31 32 + 31 5PY 0.00047 + 32 5PZ 0.00000 0.00060 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99910 0.99955 0.99955 0.00000 + 2 2S 0.89695 0.44847 0.44847 0.00000 + 3 3S 0.94616 0.47308 0.47308 0.00000 + 4 4S 0.06411 0.03205 0.03205 0.00000 + 5 5PX 0.61892 0.61892 0.00000 0.61892 + 6 5PY 1.15894 0.57947 0.57947 0.00000 + 7 5PZ 0.87619 0.43809 0.43809 0.00000 + 8 6PX 0.35878 0.35878 0.00000 0.35878 + 9 6PY 0.75288 0.37644 0.37644 0.00000 + 10 6PZ 0.44900 0.22450 0.22450 0.00000 + 11 7PX 0.01388 0.01388 0.00000 0.01388 + 12 7PY 0.05302 0.02651 0.02651 0.00000 + 13 7PZ 0.02444 0.01222 0.01222 0.00000 + 14 8D 0 0.00608 0.00304 0.00304 0.00000 + 15 8D+1 0.00036 0.00036 0.00000 0.00036 + 16 8D-1 0.00070 0.00035 0.00035 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00701 -0.00350 -0.00350 0.00000 + 20 9D+1 0.00076 0.00076 0.00000 0.00076 + 21 9D-1 0.00139 0.00070 0.00070 0.00000 + 22 9D+2 0.00002 0.00001 0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.70651 0.35325 0.35325 0.00000 + 25 2S -0.00103 -0.00051 -0.00051 0.00000 + 26 3S -0.00127 -0.00063 -0.00063 0.00000 + 27 4PX 0.00659 0.00659 0.00000 0.00659 + 28 4PY 0.01812 0.00906 0.00906 0.00000 + 29 4PZ 0.04940 0.02470 0.02470 0.00000 + 30 5PX 0.00072 0.00072 0.00000 0.00072 + 31 5PY 0.01494 0.00747 0.00747 0.00000 + 32 5PZ -0.00866 -0.00433 -0.00433 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.933988 0.280690 + 2 H 0.280690 0.504632 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.985797 0.006894 + 2 H 0.006894 0.000415 + Mulliken charges and spin densities: + 1 2 + 1 O -0.214678 0.992691 + 2 H 0.214678 0.007309 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + Electronic spatial extent (au): = 15.4827 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.7764 Tot= 1.7764 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.4218 YY= -6.7772 ZZ= -4.5576 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1637 YY= -1.1917 ZZ= 1.0279 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0835 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1855 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2605 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.8091 YYYY= -5.9202 ZZZZ= -5.5119 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6215 XXZZ= -1.7946 YYZZ= -2.1755 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.336925730687D+00 E-N=-1.878455428216D+02 KE= 7.529929176503D+01 + Symmetry A1 KE= 6.815316698019D+01 + Symmetry A2 KE= 9.438377409742D-37 + Symmetry B1 KE= 2.489761113459D+00 + Symmetry B2 KE= 4.656363671383D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.649163 29.211773 + 2 O -1.380585 2.790012 + 3 O -0.680835 2.074799 + 4 O -0.646633 2.328182 + 5 O -0.555883 2.489761 + 6 V 0.035548 0.112671 + 7 V 0.178801 0.380447 + 8 V 0.185718 0.318158 + 9 V 0.198621 0.365764 + 10 V 0.224636 0.566327 + 11 V 0.314734 0.593696 + 12 V 0.385073 0.507562 + 13 V 0.394909 0.521525 + 14 V 0.625755 1.380008 + 15 V 0.835289 1.479221 + 16 V 0.955705 1.145238 + 17 V 0.956747 1.146322 + 18 V 1.086405 1.391732 + 19 V 1.115059 1.398056 + 20 V 1.317548 2.711940 + 21 V 1.330033 3.623194 + 22 V 1.389482 3.718799 + 23 V 1.659780 3.154768 + 24 V 2.007315 2.387967 + 25 V 2.024379 2.385434 + 26 V 2.483562 4.855937 + 27 V 2.758398 3.963770 + 28 V 3.487491 4.768413 + 29 V 3.488263 4.767744 + 30 V 3.595154 4.903125 + 31 V 3.653841 4.903738 + 32 V 4.088551 5.615846 + Total kinetic energy from orbitals= 7.778905287849D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 3.697594 -1.850746 -1.846848 + 2 Atom -0.031033 -0.116896 0.147929 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.8507 133.919 47.786 44.670 0.0000 1.0000 0.0000 + 1 O(17) Bbb -1.8468 133.637 47.685 44.576 0.0000 0.0000 1.0000 + Bcc 3.6976 -267.555 -95.470 -89.247 1.0000 0.0000 0.0000 + + Baa -0.1169 -62.370 -22.255 -20.804 0.0000 1.0000 0.0000 + 2 H(1) Bbb -0.0310 -16.558 -5.908 -5.523 1.0000 0.0000 0.0000 + Bcc 0.1479 78.928 28.163 26.328 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:32:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H1O1(2)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,2\O\H,1,0.97613331\\Version=ES64L-G09RevD.01\HF=-75.399099 + 7\MP2=-75.5678816\MP3=-75.5801056\PUHF=-75.3990997\PMP2-0=-75.5678816\ + MP4SDQ=-75.5821084\CCSD=-75.5825938\CCSD(T)=-75.586014\RMSD=9.915e-09\ + PG=C*V [C*(H1O1)]\\@ + + + THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, + BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR + VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, + MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS + AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 + Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:32:26 2019. diff --git a/G09/Small_core/Molecules/avdz/OH.xyz b/G09/Small_core/Molecules/avdz/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/G09/Small_core/Molecules/avdz/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Small_core/Molecules/avdz/P2.inp b/G09/Small_core/Molecules/avdz/P2.inp new file mode 100644 index 0000000..e77d336 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/P2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Small_core/Molecules/avdz/P2.out b/G09/Small_core/Molecules/avdz/P2.out new file mode 100644 index 0000000..18516d4 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/P2.out @@ -0,0 +1,2527 @@ + Entering Gaussian System, Link 0=g09 + Input=P2.inp + Output=P2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7585.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7586. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:32:27 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + P 1 PP + Variables: + PP 1.89532 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 31 31 + AtmWgt= 30.9737634 30.9737634 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 1.1316000 1.1316000 + AtZNuc= 15.0000000 15.0000000 + Leave Link 101 at Fri Apr 5 16:32:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 15 0 0.000000 0.000000 1.895316 + --------------------------------------------------------------------- + Stoichiometry P2 + Framework group D*H[C*(P.P)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.947658 + 2 15 0 0.000000 0.000000 -0.947658 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 + Leave Link 202 at Fri Apr 5 16:32:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611 + 0.4170000000D-01 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.790814276611 + 0.3430000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.790814276611 + 0.1130000000D+00 0.1000000000D+01 + Atom P2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.790814276611 + 0.4170000000D-01 0.1000000000D+01 + Atom P2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.790814276611 + 0.3430000000D-01 0.1000000000D+01 + Atom P2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + Atom P2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.790814276611 + 0.1130000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 15 alpha electrons 15 beta electrons + nuclear repulsion energy 62.8205847303 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:32:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 8.66D-04 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Fri Apr 5 16:32:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:32:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -680.776927148006 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 16:32:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2011224. + IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993 + LenX= 33222993 LenY= 33219188 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -681.435903761402 + DIIS: error= 3.38D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -681.435903761402 IErMin= 1 ErrMin= 3.38D-02 + ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-02 BMatP= 6.26D-02 + IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.386 Goal= None Shift= 0.000 + GapD= 0.386 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.53D-03 MaxDP=4.84D-02 OVMax= 6.51D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -681.452604999006 Delta-E= -0.016701237603 Rises=F Damp=T + DIIS: error= 1.66D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -681.452604999006 IErMin= 2 ErrMin= 1.66D-02 + ErrMax= 1.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 6.26D-02 + IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01 + Coeff-Com: -0.996D+00 0.200D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.831D+00 0.183D+01 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=3.30D-03 MaxDP=3.66D-02 DE=-1.67D-02 OVMax= 1.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -681.469759168182 Delta-E= -0.017154169176 Rises=F Damp=F + DIIS: error= 1.83D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -681.469759168182 IErMin= 3 ErrMin= 1.83D-03 + ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-05 BMatP= 1.63D-02 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 + Coeff-Com: -0.808D-01 0.139D+00 0.942D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.793D-01 0.137D+00 0.943D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=4.21D-04 MaxDP=5.80D-03 DE=-1.72D-02 OVMax= 5.75D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -681.469899587221 Delta-E= -0.000140419039 Rises=F Damp=F + DIIS: error= 4.65D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -681.469899587221 IErMin= 4 ErrMin= 4.65D-04 + ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 5.85D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 + Coeff-Com: 0.712D-01-0.138D+00-0.345D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.708D-01-0.137D+00-0.343D+00 0.141D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.78D-04 MaxDP=2.60D-03 DE=-1.40D-04 OVMax= 2.43D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -681.469920745539 Delta-E= -0.000021158318 Rises=F Damp=F + DIIS: error= 8.15D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -681.469920745539 IErMin= 5 ErrMin= 8.15D-05 + ErrMax= 8.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 5.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-02 0.166D-01 0.293D-01-0.196D+00 0.116D+01 + Coeff: -0.827D-02 0.166D-01 0.293D-01-0.196D+00 0.116D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=1.48D-04 DE=-2.12D-05 OVMax= 3.28D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -681.469921029189 Delta-E= -0.000000283650 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -681.469921029189 IErMin= 6 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 6.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.925D-03-0.209D-02 0.173D-02 0.249D-01-0.466D+00 0.144D+01 + Coeff: 0.925D-03-0.209D-02 0.173D-02 0.249D-01-0.466D+00 0.144D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=4.17D-06 MaxDP=5.46D-05 DE=-2.84D-07 OVMax= 1.06D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -681.469921050770 Delta-E= -0.000000021580 Rises=F Damp=F + DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -681.469921050770 IErMin= 7 ErrMin= 1.55D-06 + ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-04-0.153D-05-0.104D-02 0.491D-03 0.471D-01-0.221D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.212D-04-0.153D-05-0.104D-02 0.491D-03 0.471D-01-0.221D+00 + Coeff: 0.117D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=4.06D-07 MaxDP=3.95D-06 DE=-2.16D-08 OVMax= 7.75D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -681.469921050924 Delta-E= -0.000000000154 Rises=F Damp=F + DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -681.469921050924 IErMin= 8 ErrMin= 1.88D-07 + ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-13 BMatP= 4.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.630D-05 0.680D-05 0.144D-03-0.169D-03-0.428D-02 0.275D-01 + Coeff-Com: -0.244D+00 0.122D+01 + Coeff: -0.630D-05 0.680D-05 0.144D-03-0.169D-03-0.428D-02 0.275D-01 + Coeff: -0.244D+00 0.122D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=5.95D-08 MaxDP=4.66D-07 DE=-1.54D-10 OVMax= 9.89D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -681.469921050926 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.33D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -681.469921050926 IErMin= 9 ErrMin= 2.33D-08 + ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 6.98D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-06 0.668D-06-0.246D-04 0.394D-04 0.401D-03-0.444D-02 + Coeff-Com: 0.550D-01-0.387D+00 0.134D+01 + Coeff: 0.126D-06 0.668D-06-0.246D-04 0.394D-04 0.401D-03-0.444D-02 + Coeff: 0.550D-01-0.387D+00 0.134D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.06D-07 DE=-2.39D-12 OVMax= 1.81D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -681.469921050926 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.18D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -681.469921050926 IErMin=10 ErrMin= 3.18D-09 + ErrMax= 3.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-16 BMatP= 2.22D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.387D-06 0.704D-06 0.194D-05-0.110D-04 0.785D-04 0.105D-03 + Coeff-Com: -0.558D-02 0.563D-01-0.279D+00 0.123D+01 + Coeff: -0.387D-06 0.704D-06 0.194D-05-0.110D-04 0.785D-04 0.105D-03 + Coeff: -0.558D-02 0.563D-01-0.279D+00 0.123D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.37D-09 MaxDP=1.74D-08 DE= 4.55D-13 OVMax= 1.58D-08 + + SCF Done: E(ROHF) = -681.469921051 A.U. after 10 cycles + NFock= 10 Conv=0.14D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.812883461030D+02 PE=-1.749489137165D+03 EE= 3.239102852807D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:32:28 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.56D-06 + Largest core mixing into a valence orbital is 5.29D-06 + Largest valence mixing into a core orbital is 6.56D-06 + Largest core mixing into a valence orbital is 5.29D-06 + Range of M.O.s used for correlation: 3 54 + NBasis= 54 NAE= 15 NBE= 15 NFC= 2 NFV= 0 + NROrb= 52 NOA= 13 NOB= 13 NVA= 39 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.14833433D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14833433D+02 + + Singles contribution to E2= -0.4079711413D-17 + Leave Link 801 at Fri Apr 5 16:32:29 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 13 LenV= 33303598 + LASXX= 96070 LTotXX= 96070 LenRXX= 206076 + LTotAB= 110006 MaxLAS= 644228 LenRXY= 0 + NonZer= 302146 LenScr= 786432 LnRSAI= 644228 + LnScr1= 1441792 LExtra= 0 Total= 3078528 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 13 LenV= 33303598 + LASXX= 96070 LTotXX= 96070 LenRXX= 157628 + LTotAB= 61558 MaxLAS= 644228 LenRXY= 0 + NonZer= 253698 LenScr= 720896 LnRSAI= 644228 + LnScr1= 1441792 LExtra= 0 Total= 2964544 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2113236037D-01 E2= -0.3260347016D-01 + alpha-beta T2 = 0.1174520153D+00 E2= -0.1853429053D+00 + beta-beta T2 = 0.2113236037D-01 E2= -0.3260347016D-01 + ANorm= 0.1076901451D+01 + E2 = -0.2505498456D+00 EUMP2 = -0.68172047089650D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.68146992105D+03 E(PMP2)= -0.68172047090D+03 + Leave Link 804 at Fri Apr 5 16:32:30 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + MP4(R+Q)= 0.24938317D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3336501D-01 conv= 1.00D-05. + RLE energy= -0.2399701690 + E3= -0.13892209D-01 EROMP3= -0.68173436311D+03 + E4(SDQ)= -0.18592989D-02 ROMP4(SDQ)= -0.68173622240D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23950374 E(Corr)= -681.70942479 + NORM(A)= 0.10692254D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 5.0405295D-01 conv= 1.00D-05. + RLE energy= -0.2450317320 + DE(Corr)= -0.25362860 E(CORR)= -681.72354965 Delta=-1.41D-02 + NORM(A)= 0.10721194D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 3.5404703D-01 conv= 1.00D-05. + RLE energy= -0.2547851727 + DE(Corr)= -0.25725814 E(CORR)= -681.72717920 Delta=-3.63D-03 + NORM(A)= 0.10798468D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 2.3271498D-01 conv= 1.00D-05. + RLE energy= -0.2665010126 + DE(Corr)= -0.26034902 E(CORR)= -681.73027007 Delta=-3.09D-03 + NORM(A)= 0.10934006D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 2.2259141D-02 conv= 1.00D-05. + RLE energy= -0.2653954737 + DE(Corr)= -0.26651364 E(CORR)= -681.73643469 Delta=-6.16D-03 + NORM(A)= 0.10924724D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 2.1512906D-02 conv= 1.00D-05. + RLE energy= -0.2663847168 + DE(Corr)= -0.26585298 E(CORR)= -681.73577403 Delta= 6.61D-04 + NORM(A)= 0.10938778D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 1.6978841D-03 conv= 1.00D-05. + RLE energy= -0.2663796358 + DE(Corr)= -0.26638875 E(CORR)= -681.73630980 Delta=-5.36D-04 + NORM(A)= 0.10938801D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 5.3048131D-04 conv= 1.00D-05. + RLE energy= -0.2663837364 + DE(Corr)= -0.26638360 E(CORR)= -681.73630466 Delta= 5.14D-06 + NORM(A)= 0.10938801D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 1.8409422D-04 conv= 1.00D-05. + RLE energy= -0.2663826556 + DE(Corr)= -0.26638227 E(CORR)= -681.73630332 Delta= 1.33D-06 + NORM(A)= 0.10938793D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 6.3439083D-05 conv= 1.00D-05. + RLE energy= -0.2663832252 + DE(Corr)= -0.26638289 E(CORR)= -681.73630394 Delta=-6.13D-07 + NORM(A)= 0.10938796D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 1.5447886D-05 conv= 1.00D-05. + RLE energy= -0.2663830546 + DE(Corr)= -0.26638303 E(CORR)= -681.73630408 Delta=-1.40D-07 + NORM(A)= 0.10938797D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 5.1084244D-06 conv= 1.00D-05. + RLE energy= -0.2663831470 + DE(Corr)= -0.26638312 E(CORR)= -681.73630417 Delta=-9.66D-08 + NORM(A)= 0.10938798D+01 + CI/CC converged in 12 iterations to DelEn=-9.66D-08 Conv= 1.00D-07 ErrA1= 5.11D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 14 14 16 16 -0.107447D+00 + ABAB 15 15 17 17 -0.107447D+00 + Largest amplitude= 1.07D-01 + Time for triples= 90.10 seconds. + T4(CCSD)= -0.16811909D-01 + T5(CCSD)= 0.53131033D-03 + CCSD(T)= -0.68175258477D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:39:08 2019, MaxMem= 33554432 cpu: 106.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -79.98404 -79.98404 -7.52546 -7.52482 -5.41802 + Alpha occ. eigenvalues -- -5.41640 -5.41640 -5.41614 -5.41614 -5.41577 + Alpha occ. eigenvalues -- -0.90787 -0.60948 -0.41001 -0.37275 -0.37275 + Alpha virt. eigenvalues -- 0.01439 0.01439 0.05845 0.09167 0.09995 + Alpha virt. eigenvalues -- 0.09995 0.11003 0.14000 0.14000 0.19983 + Alpha virt. eigenvalues -- 0.24180 0.24180 0.25328 0.31785 0.31785 + Alpha virt. eigenvalues -- 0.35857 0.37618 0.37618 0.48403 0.48403 + Alpha virt. eigenvalues -- 0.51741 0.68792 0.68792 0.71289 0.77428 + Alpha virt. eigenvalues -- 0.77788 0.80814 0.80814 0.81592 0.81592 + Alpha virt. eigenvalues -- 0.85683 0.85683 0.95382 0.95382 1.02747 + Alpha virt. eigenvalues -- 1.12531 1.12531 1.32094 1.56942 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -79.98404 -79.98404 -7.52546 -7.52482 -5.41802 + 1 1 P 1S 0.70786 0.70787 -0.19104 -0.19091 -0.00066 + 2 2S -0.00271 -0.00262 0.73153 0.73339 0.00245 + 3 3S 0.00055 0.00086 0.02458 0.03016 -0.00124 + 4 4S -0.00039 -0.00236 -0.01033 -0.04692 -0.00112 + 5 5S 0.00010 -0.00043 0.00237 -0.00420 0.00061 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00003 -0.00002 -0.00153 -0.00133 0.70272 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.00005 -0.00085 -0.00151 0.01282 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00002 0.00134 0.00062 0.02437 -0.00207 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00001 0.00010 -0.00014 0.00099 0.00001 + 18 10D 0 -0.00003 -0.00002 -0.00010 0.00000 -0.00078 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00003 -0.00039 -0.00086 -0.00699 0.00113 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.70786 -0.70787 -0.19104 0.19091 -0.00066 + 29 2S -0.00271 0.00262 0.73153 -0.73339 0.00245 + 30 3S 0.00055 -0.00086 0.02458 -0.03016 -0.00124 + 31 4S -0.00039 0.00236 -0.01033 0.04692 -0.00112 + 32 5S 0.00010 0.00043 0.00237 0.00420 0.00061 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00003 -0.00002 0.00153 -0.00133 -0.70272 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 -0.00005 0.00085 -0.00151 -0.01282 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00002 0.00134 -0.00062 0.02437 0.00207 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00001 0.00010 0.00014 0.00099 -0.00001 + 45 10D 0 -0.00003 0.00002 -0.00010 0.00000 -0.00078 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00003 0.00039 -0.00086 0.00699 0.00113 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -5.41640 -5.41640 -5.41614 -5.41614 -5.41577 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00039 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00131 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00084 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00235 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00490 + 6 6PX 0.00000 0.70309 0.00000 0.70315 0.00000 + 7 6PY 0.70309 0.00000 0.70315 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70369 + 9 7PX 0.00000 0.01289 0.00000 0.01307 0.00000 + 10 7PY 0.01289 0.00000 0.01307 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01231 + 12 8PX 0.00000 -0.00196 0.00000 -0.00366 0.00000 + 13 8PY -0.00196 0.00000 -0.00366 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 + 15 9PX 0.00000 0.00053 0.00000 0.00068 0.00000 + 16 9PY 0.00053 0.00000 0.00068 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00109 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00038 + 19 10D+1 0.00000 -0.00002 0.00000 -0.00018 0.00000 + 20 10D-1 -0.00002 0.00000 -0.00018 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00070 + 24 11D+1 0.00000 0.00001 0.00000 0.00116 0.00000 + 25 11D-1 0.00001 0.00000 0.00116 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00039 + 29 2S 0.00000 0.00000 0.00000 0.00000 -0.00131 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.00084 + 31 4S 0.00000 0.00000 0.00000 0.00000 -0.00235 + 32 5S 0.00000 0.00000 0.00000 0.00000 -0.00490 + 33 6PX 0.00000 0.70309 0.00000 -0.70315 0.00000 + 34 6PY 0.70309 0.00000 -0.70315 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70369 + 36 7PX 0.00000 0.01289 0.00000 -0.01307 0.00000 + 37 7PY 0.01289 0.00000 -0.01307 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.01231 + 39 8PX 0.00000 -0.00196 0.00000 0.00366 0.00000 + 40 8PY -0.00196 0.00000 0.00366 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 + 42 9PX 0.00000 0.00053 0.00000 -0.00068 0.00000 + 43 9PY 0.00053 0.00000 -0.00068 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00109 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00038 + 46 10D+1 0.00000 0.00002 0.00000 -0.00018 0.00000 + 47 10D-1 0.00002 0.00000 -0.00018 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00070 + 51 11D+1 0.00000 -0.00001 0.00000 0.00116 0.00000 + 52 11D-1 -0.00001 0.00000 0.00116 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -0.90787 -0.60948 -0.41001 -0.37275 -0.37275 + 1 1 P 1S 0.05035 0.05027 0.01345 0.00000 0.00000 + 2 2S -0.19510 -0.19261 -0.05616 0.00000 0.00000 + 3 3S 0.33924 0.36176 0.09542 0.00000 0.00000 + 4 4S 0.26123 0.40418 0.23366 0.00000 0.00000 + 5 5S -0.00263 -0.02117 0.04724 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.15831 + 7 6PY 0.00000 0.00000 0.00000 -0.15831 0.00000 + 8 6PZ 0.07078 -0.06611 -0.18220 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.34771 + 10 7PY 0.00000 0.00000 0.00000 0.34771 0.00000 + 11 7PZ -0.12912 0.14787 0.40643 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.31424 + 13 8PY 0.00000 0.00000 0.00000 0.31424 0.00000 + 14 8PZ -0.04019 0.09451 0.28237 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.02277 + 16 9PY 0.00000 0.00000 0.00000 0.02277 0.00000 + 17 9PZ 0.00857 0.01242 0.00646 0.00000 0.00000 + 18 10D 0 0.04259 -0.01281 -0.04284 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.06778 + 20 10D-1 0.00000 0.00000 0.00000 -0.06778 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00220 0.00361 -0.00384 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.02168 + 25 11D-1 0.00000 0.00000 0.00000 -0.02168 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.05035 -0.05027 0.01345 0.00000 0.00000 + 29 2S -0.19510 0.19261 -0.05616 0.00000 0.00000 + 30 3S 0.33924 -0.36176 0.09542 0.00000 0.00000 + 31 4S 0.26123 -0.40418 0.23366 0.00000 0.00000 + 32 5S -0.00263 0.02117 0.04724 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 -0.15831 + 34 6PY 0.00000 0.00000 0.00000 -0.15831 0.00000 + 35 6PZ -0.07078 -0.06611 0.18220 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.34771 + 37 7PY 0.00000 0.00000 0.00000 0.34771 0.00000 + 38 7PZ 0.12912 0.14787 -0.40643 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.31424 + 40 8PY 0.00000 0.00000 0.00000 0.31424 0.00000 + 41 8PZ 0.04019 0.09451 -0.28237 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.02277 + 43 9PY 0.00000 0.00000 0.00000 0.02277 0.00000 + 44 9PZ -0.00857 0.01242 -0.00646 0.00000 0.00000 + 45 10D 0 0.04259 0.01281 -0.04284 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.06778 + 47 10D-1 0.00000 0.00000 0.00000 0.06778 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00220 -0.00361 -0.00384 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.02168 + 52 11D-1 0.00000 0.00000 0.00000 0.02168 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.01439 0.01439 0.05845 0.09167 0.09995 + 1 1 P 1S 0.00000 0.00000 0.00957 -0.01081 0.00000 + 2 2S 0.00000 0.00000 -0.05529 0.08015 0.00000 + 3 3S 0.00000 0.00000 0.04195 -0.01349 0.00000 + 4 4S 0.00000 0.00000 0.67189 -0.71367 0.00000 + 5 5S 0.00000 0.00000 5.68072 1.00827 0.00000 + 6 6PX 0.00000 -0.13872 0.00000 0.00000 0.00000 + 7 6PY -0.13872 0.00000 0.00000 0.00000 0.04299 + 8 6PZ 0.00000 0.00000 0.00507 0.03518 0.00000 + 9 7PX 0.00000 0.30977 0.00000 0.00000 0.00000 + 10 7PY 0.30977 0.00000 0.00000 0.00000 -0.07171 + 11 7PZ 0.00000 0.00000 0.00643 -0.06552 0.00000 + 12 8PX 0.00000 0.42220 0.00000 0.00000 0.00000 + 13 8PY 0.42220 0.00000 0.00000 0.00000 -0.35027 + 14 8PZ 0.00000 0.00000 -0.77055 -0.25614 0.00000 + 15 9PX 0.00000 0.57206 0.00000 0.00000 0.00000 + 16 9PY 0.57206 0.00000 0.00000 0.00000 0.66862 + 17 9PZ 0.00000 0.00000 -2.47235 0.72432 0.00000 + 18 10D 0 0.00000 0.00000 -0.01872 -0.00255 0.00000 + 19 10D+1 0.00000 0.04927 0.00000 0.00000 0.00000 + 20 10D-1 0.04927 0.00000 0.00000 0.00000 0.03394 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.26799 -0.03709 0.00000 + 24 11D+1 0.00000 0.01796 0.00000 0.00000 0.00000 + 25 11D-1 0.01796 0.00000 0.00000 0.00000 0.03052 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 -0.00957 -0.01081 0.00000 + 29 2S 0.00000 0.00000 0.05529 0.08015 0.00000 + 30 3S 0.00000 0.00000 -0.04195 -0.01349 0.00000 + 31 4S 0.00000 0.00000 -0.67189 -0.71367 0.00000 + 32 5S 0.00000 0.00000 -5.68072 1.00827 0.00000 + 33 6PX 0.00000 0.13872 0.00000 0.00000 0.00000 + 34 6PY 0.13872 0.00000 0.00000 0.00000 0.04299 + 35 6PZ 0.00000 0.00000 0.00507 -0.03518 0.00000 + 36 7PX 0.00000 -0.30977 0.00000 0.00000 0.00000 + 37 7PY -0.30977 0.00000 0.00000 0.00000 -0.07171 + 38 7PZ 0.00000 0.00000 0.00643 0.06552 0.00000 + 39 8PX 0.00000 -0.42220 0.00000 0.00000 0.00000 + 40 8PY -0.42220 0.00000 0.00000 0.00000 -0.35027 + 41 8PZ 0.00000 0.00000 -0.77055 0.25614 0.00000 + 42 9PX 0.00000 -0.57206 0.00000 0.00000 0.00000 + 43 9PY -0.57206 0.00000 0.00000 0.00000 0.66862 + 44 9PZ 0.00000 0.00000 -2.47235 -0.72432 0.00000 + 45 10D 0 0.00000 0.00000 0.01872 -0.00255 0.00000 + 46 10D+1 0.00000 0.04927 0.00000 0.00000 0.00000 + 47 10D-1 0.04927 0.00000 0.00000 0.00000 -0.03394 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.26799 -0.03709 0.00000 + 51 11D+1 0.00000 0.01796 0.00000 0.00000 0.00000 + 52 11D-1 0.01796 0.00000 0.00000 0.00000 -0.03052 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.09995 0.11003 0.14000 0.14000 0.19983 + 1 1 P 1S 0.00000 0.00708 0.00000 0.00000 -0.02447 + 2 2S 0.00000 -0.05079 0.00000 0.00000 0.04853 + 3 3S 0.00000 0.01071 0.00000 0.00000 -0.27037 + 4 4S 0.00000 0.70287 0.00000 0.00000 0.76284 + 5 5S 0.00000 -0.32047 0.00000 0.00000 11.59269 + 6 6PX 0.04299 0.00000 0.00000 0.08472 0.00000 + 7 6PY 0.00000 0.00000 0.08472 0.00000 0.00000 + 8 6PZ 0.00000 0.01524 0.00000 0.00000 -0.04211 + 9 7PX -0.07171 0.00000 0.00000 -0.17165 0.00000 + 10 7PY 0.00000 0.00000 -0.17165 0.00000 0.00000 + 11 7PZ 0.00000 -0.03560 0.00000 0.00000 0.14388 + 12 8PX -0.35027 0.00000 0.00000 -0.44630 0.00000 + 13 8PY 0.00000 0.00000 -0.44630 0.00000 0.00000 + 14 8PZ 0.00000 -0.06943 0.00000 0.00000 -1.87541 + 15 9PX 0.66862 0.00000 0.00000 1.87553 0.00000 + 16 9PY 0.00000 0.00000 1.87553 0.00000 0.00000 + 17 9PZ 0.00000 1.24726 0.00000 0.00000 -3.46809 + 18 10D 0 0.00000 0.07407 0.00000 0.00000 0.08742 + 19 10D+1 0.03394 0.00000 0.00000 0.00355 0.00000 + 20 10D-1 0.00000 0.00000 0.00355 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.13031 0.00000 0.00000 0.79832 + 24 11D+1 0.03052 0.00000 0.00000 -0.21067 0.00000 + 25 11D-1 0.00000 0.00000 -0.21067 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00708 0.00000 0.00000 0.02447 + 29 2S 0.00000 -0.05079 0.00000 0.00000 -0.04853 + 30 3S 0.00000 0.01071 0.00000 0.00000 0.27037 + 31 4S 0.00000 0.70287 0.00000 0.00000 -0.76284 + 32 5S 0.00000 -0.32047 0.00000 0.00000 -11.59269 + 33 6PX 0.04299 0.00000 0.00000 -0.08472 0.00000 + 34 6PY 0.00000 0.00000 -0.08472 0.00000 0.00000 + 35 6PZ 0.00000 -0.01524 0.00000 0.00000 -0.04211 + 36 7PX -0.07171 0.00000 0.00000 0.17165 0.00000 + 37 7PY 0.00000 0.00000 0.17165 0.00000 0.00000 + 38 7PZ 0.00000 0.03560 0.00000 0.00000 0.14388 + 39 8PX -0.35027 0.00000 0.00000 0.44630 0.00000 + 40 8PY 0.00000 0.00000 0.44630 0.00000 0.00000 + 41 8PZ 0.00000 0.06943 0.00000 0.00000 -1.87541 + 42 9PX 0.66862 0.00000 0.00000 -1.87553 0.00000 + 43 9PY 0.00000 0.00000 -1.87553 0.00000 0.00000 + 44 9PZ 0.00000 -1.24726 0.00000 0.00000 -3.46809 + 45 10D 0 0.00000 0.07407 0.00000 0.00000 -0.08742 + 46 10D+1 -0.03394 0.00000 0.00000 0.00355 0.00000 + 47 10D-1 0.00000 0.00000 0.00355 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.13031 0.00000 0.00000 -0.79832 + 51 11D+1 -0.03052 0.00000 0.00000 -0.21067 0.00000 + 52 11D-1 0.00000 0.00000 -0.21067 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.24180 0.24180 0.25328 0.31785 0.31785 + 1 1 P 1S 0.00000 0.00000 0.00982 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00060 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.14607 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.56678 0.00000 0.00000 + 5 5S 0.00000 0.00000 4.34756 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.01548 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.01548 + 8 6PZ 0.00000 0.00000 0.09695 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00788 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00788 + 11 7PZ 0.00000 0.00000 -0.19731 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.46303 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.46303 + 14 8PZ 0.00000 0.00000 -0.73484 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.18794 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.18794 + 17 9PZ 0.00000 0.00000 -1.03622 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.09373 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.11758 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.11758 + 21 10D+2 0.07553 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.07553 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.35586 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.62607 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.62607 + 26 11D+2 0.54049 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.54049 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 -0.00982 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00060 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.14607 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.56678 0.00000 0.00000 + 32 5S 0.00000 0.00000 -4.34756 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.01548 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.01548 + 35 6PZ 0.00000 0.00000 0.09695 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00788 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00788 + 38 7PZ 0.00000 0.00000 -0.19731 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.46303 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.46303 + 41 8PZ 0.00000 0.00000 -0.73484 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.18794 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.18794 + 44 9PZ 0.00000 0.00000 -1.03622 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.09373 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.11758 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.11758 + 48 10D+2 0.07553 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.07553 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.35586 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.62607 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.62607 + 53 11D+2 0.54049 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.54049 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V + Eigenvalues -- 0.35857 0.37618 0.37618 0.48403 0.48403 + 1 1 P 1S -0.00707 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.02709 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.15396 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.41132 0.00000 0.00000 0.00000 0.00000 + 5 5S -0.58500 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.08610 + 7 6PY 0.00000 0.00000 0.00000 0.08610 0.00000 + 8 6PZ -0.05207 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.21098 + 10 7PY 0.00000 0.00000 0.00000 -0.21098 0.00000 + 11 7PZ 0.14070 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -1.55697 + 13 8PY 0.00000 0.00000 0.00000 -1.55697 0.00000 + 14 8PZ -0.15377 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.94530 + 16 9PY 0.00000 0.00000 0.00000 -0.94530 0.00000 + 17 9PZ 1.07816 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.10542 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03164 + 20 10D-1 0.00000 0.00000 0.00000 -0.03164 0.00000 + 21 10D+2 0.00000 0.03669 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.03669 0.00000 0.00000 + 23 11D 0 -1.04429 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.97702 + 25 11D-1 0.00000 0.00000 0.00000 1.97702 0.00000 + 26 11D+2 0.00000 0.95746 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.95746 0.00000 0.00000 + 28 2 P 1S -0.00707 0.00000 0.00000 0.00000 0.00000 + 29 2S -0.02709 0.00000 0.00000 0.00000 0.00000 + 30 3S -0.15396 0.00000 0.00000 0.00000 0.00000 + 31 4S 1.41132 0.00000 0.00000 0.00000 0.00000 + 32 5S -0.58500 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 -0.08610 + 34 6PY 0.00000 0.00000 0.00000 -0.08610 0.00000 + 35 6PZ 0.05207 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.21098 + 37 7PY 0.00000 0.00000 0.00000 0.21098 0.00000 + 38 7PZ -0.14070 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 1.55697 + 40 8PY 0.00000 0.00000 0.00000 1.55697 0.00000 + 41 8PZ 0.15377 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.94530 + 43 9PY 0.00000 0.00000 0.00000 0.94530 0.00000 + 44 9PZ -1.07816 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 -0.10542 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03164 + 47 10D-1 0.00000 0.00000 0.00000 -0.03164 0.00000 + 48 10D+2 0.00000 -0.03669 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 -0.03669 0.00000 0.00000 + 50 11D 0 -1.04429 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 1.97702 + 52 11D-1 0.00000 0.00000 0.00000 1.97702 0.00000 + 53 11D+2 0.00000 -0.95746 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 -0.95746 0.00000 0.00000 + 36 37 38 39 40 + (SGU)--V (PIU)--V (PIU)--V (SGG)--V (SGG)--V + Eigenvalues -- 0.51741 0.68792 0.68792 0.71289 0.77428 + 1 1 P 1S 0.01763 0.00000 0.00000 -0.06101 -0.03320 + 2 2S -0.27616 0.00000 0.00000 -0.14265 -0.19438 + 3 3S -0.20643 0.00000 0.00000 -1.19940 -0.85587 + 4 4S 6.81199 0.00000 0.00000 2.14957 -0.37897 + 5 5S 9.79510 0.00000 0.00000 -0.83965 0.33453 + 6 6PX 0.00000 0.00000 -0.18843 0.00000 0.00000 + 7 6PY 0.00000 -0.18843 0.00000 0.00000 0.00000 + 8 6PZ 0.09340 0.00000 0.00000 0.12970 -0.06973 + 9 7PX 0.00000 0.00000 0.84690 0.00000 0.00000 + 10 7PY 0.00000 0.84690 0.00000 0.00000 0.00000 + 11 7PZ -0.17310 0.00000 0.00000 -0.62791 0.52581 + 12 8PX 0.00000 0.00000 -0.80039 0.00000 0.00000 + 13 8PY 0.00000 -0.80039 0.00000 0.00000 0.00000 + 14 8PZ -6.43612 0.00000 0.00000 0.87084 -0.97135 + 15 9PX 0.00000 0.00000 0.28846 0.00000 0.00000 + 16 9PY 0.00000 0.28846 0.00000 0.00000 0.00000 + 17 9PZ -2.53242 0.00000 0.00000 -0.06088 -0.45890 + 18 10D 0 -0.06380 0.00000 0.00000 -0.01251 -0.48732 + 19 10D+1 0.00000 0.00000 -0.32043 0.00000 0.00000 + 20 10D-1 0.00000 -0.32043 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 2.44774 0.00000 0.00000 -0.31272 1.41939 + 24 11D+1 0.00000 0.00000 0.29923 0.00000 0.00000 + 25 11D-1 0.00000 0.29923 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S -0.01763 0.00000 0.00000 -0.06101 -0.03320 + 29 2S 0.27616 0.00000 0.00000 -0.14265 -0.19438 + 30 3S 0.20643 0.00000 0.00000 -1.19940 -0.85587 + 31 4S -6.81199 0.00000 0.00000 2.14957 -0.37897 + 32 5S -9.79510 0.00000 0.00000 -0.83965 0.33453 + 33 6PX 0.00000 0.00000 -0.18843 0.00000 0.00000 + 34 6PY 0.00000 -0.18843 0.00000 0.00000 0.00000 + 35 6PZ 0.09340 0.00000 0.00000 -0.12970 0.06973 + 36 7PX 0.00000 0.00000 0.84690 0.00000 0.00000 + 37 7PY 0.00000 0.84690 0.00000 0.00000 0.00000 + 38 7PZ -0.17310 0.00000 0.00000 0.62791 -0.52581 + 39 8PX 0.00000 0.00000 -0.80039 0.00000 0.00000 + 40 8PY 0.00000 -0.80039 0.00000 0.00000 0.00000 + 41 8PZ -6.43612 0.00000 0.00000 -0.87084 0.97135 + 42 9PX 0.00000 0.00000 0.28846 0.00000 0.00000 + 43 9PY 0.00000 0.28846 0.00000 0.00000 0.00000 + 44 9PZ -2.53242 0.00000 0.00000 0.06088 0.45890 + 45 10D 0 0.06380 0.00000 0.00000 -0.01251 -0.48732 + 46 10D+1 0.00000 0.00000 0.32043 0.00000 0.00000 + 47 10D-1 0.00000 0.32043 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -2.44774 0.00000 0.00000 -0.31272 1.41939 + 51 11D+1 0.00000 0.00000 -0.29923 0.00000 0.00000 + 52 11D-1 0.00000 -0.29923 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.77788 0.80814 0.80814 0.81592 0.81592 + 1 1 P 1S 0.02449 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.02959 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.34784 0.00000 0.00000 0.00000 0.00000 + 4 4S 2.35861 0.00000 0.00000 0.00000 0.00000 + 5 5S 6.97722 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 -0.11900 0.00000 0.20869 0.00000 + 7 6PY 0.00000 0.00000 -0.11900 0.00000 0.20869 + 8 6PZ -0.18355 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.49048 0.00000 -0.99714 0.00000 + 10 7PY 0.00000 0.00000 0.49048 0.00000 -0.99714 + 11 7PZ 0.80431 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 -0.56402 0.00000 2.34684 0.00000 + 13 8PY 0.00000 0.00000 -0.56402 0.00000 2.34684 + 14 8PZ -4.12116 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.15967 0.00000 -0.37435 0.00000 + 16 9PY 0.00000 0.00000 0.15967 0.00000 -0.37435 + 17 9PZ -1.58359 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.44282 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.69389 0.00000 -0.16832 0.00000 + 20 10D-1 0.00000 0.00000 0.69389 0.00000 -0.16832 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.68361 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 -0.58166 0.00000 -0.96485 0.00000 + 25 11D-1 0.00000 0.00000 -0.58166 0.00000 -0.96485 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S -0.02449 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.02959 0.00000 0.00000 0.00000 0.00000 + 30 3S -0.34784 0.00000 0.00000 0.00000 0.00000 + 31 4S -2.35861 0.00000 0.00000 0.00000 0.00000 + 32 5S -6.97722 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 -0.11900 0.00000 -0.20869 0.00000 + 34 6PY 0.00000 0.00000 -0.11900 0.00000 -0.20869 + 35 6PZ -0.18355 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.49048 0.00000 0.99714 0.00000 + 37 7PY 0.00000 0.00000 0.49048 0.00000 0.99714 + 38 7PZ 0.80431 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 -0.56402 0.00000 -2.34684 0.00000 + 40 8PY 0.00000 0.00000 -0.56402 0.00000 -2.34684 + 41 8PZ -4.12116 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.15967 0.00000 0.37435 0.00000 + 43 9PY 0.00000 0.00000 0.15967 0.00000 0.37435 + 44 9PZ -1.58359 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 -0.44282 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 -0.69389 0.00000 -0.16832 0.00000 + 47 10D-1 0.00000 0.00000 -0.69389 0.00000 -0.16832 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.68361 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.58166 0.00000 -0.96485 0.00000 + 52 11D-1 0.00000 0.00000 0.58166 0.00000 -0.96485 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V + Eigenvalues -- 0.85683 0.85683 0.95382 0.95382 1.02747 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.04466 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.17009 + 3 3S 0.00000 0.00000 0.00000 0.00000 1.01351 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.88232 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.14478 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.11345 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.72250 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.77328 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.34990 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.62816 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.82646 0.00000 0.88309 0.00000 + 22 10D-2 0.82646 0.00000 0.88309 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.02812 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.46289 0.00000 -0.67822 0.00000 + 27 11D-2 -0.46289 0.00000 -0.67822 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.04466 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.17009 + 30 3S 0.00000 0.00000 0.00000 0.00000 1.01351 + 31 4S 0.00000 0.00000 0.00000 0.00000 -0.88232 + 32 5S 0.00000 0.00000 0.00000 0.00000 0.14478 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11345 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.72250 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.77328 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.34990 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.62816 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.82646 0.00000 -0.88309 0.00000 + 49 10D-2 0.82646 0.00000 -0.88309 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.02812 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 -0.46289 0.00000 0.67822 0.00000 + 54 11D-2 -0.46289 0.00000 0.67822 0.00000 0.00000 + 51 52 53 54 + (PIG)--V (PIG)--V (SGU)--V (SGU)--V + Eigenvalues -- 1.12531 1.12531 1.32094 1.56942 + 1 1 P 1S 0.00000 0.00000 -0.08062 -0.07866 + 2 2S 0.00000 0.00000 -0.44456 -0.85500 + 3 3S 0.00000 0.00000 -2.04199 -2.67376 + 4 4S 0.00000 0.00000 9.07707 14.83343 + 5 5S 0.00000 0.00000 5.03299 5.07697 + 6 6PX -0.07171 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.07171 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.18439 0.10401 + 9 7PX 0.31695 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.31695 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.92104 -0.44486 + 12 8PX -0.87171 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.87171 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -6.52113 -9.88564 + 15 9PX -0.40039 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.40039 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -1.23586 -1.11042 + 18 10D 0 0.00000 0.00000 -0.60664 1.25833 + 19 10D+1 -1.01507 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -1.01507 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 2.07823 2.45641 + 24 11D+1 1.06962 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 1.06962 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 0.08062 0.07866 + 29 2S 0.00000 0.00000 0.44456 0.85500 + 30 3S 0.00000 0.00000 2.04199 2.67376 + 31 4S 0.00000 0.00000 -9.07707 -14.83343 + 32 5S 0.00000 0.00000 -5.03299 -5.07697 + 33 6PX 0.07171 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.07171 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.18439 0.10401 + 36 7PX -0.31695 0.00000 0.00000 0.00000 + 37 7PY 0.00000 -0.31695 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.92104 -0.44486 + 39 8PX 0.87171 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.87171 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -6.52113 -9.88564 + 42 9PX 0.40039 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.40039 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -1.23586 -1.11042 + 45 10D 0 0.00000 0.00000 0.60664 -1.25833 + 46 10D+1 -1.01507 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 -1.01507 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -2.07823 -2.45641 + 51 11D+1 1.06962 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 1.06962 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08034 + 2 2S -0.30380 1.15133 + 3 3S 0.02710 -0.10114 0.25658 + 4 4S 0.04560 -0.18390 0.25546 0.28852 + 5 5S -0.00045 0.00060 -0.00412 0.00198 0.00274 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00244 0.00971 -0.01883 -0.04986 -0.00351 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00681 -0.02780 0.04838 0.12110 0.01648 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00272 -0.00790 0.04826 0.09252 0.01132 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00105 -0.00381 0.00804 0.00872 0.00001 + 18 10D 0 0.00091 -0.00351 0.00572 -0.00406 -0.00187 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00122 -0.00580 -0.00004 0.00033 -0.00022 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00022 -0.00069 0.00102 -0.00961 0.00069 + 29 2S -0.00069 0.00141 -0.00601 0.04060 -0.00141 + 30 3S 0.00102 -0.00601 -0.00698 -0.03413 0.01146 + 31 4S -0.00961 0.04060 -0.03413 -0.04263 0.01867 + 32 5S 0.00069 -0.00141 0.01146 0.01867 0.00175 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00427 0.01565 -0.03027 -0.00015 0.01322 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00856 -0.03135 0.05850 -0.00137 -0.02261 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00062 0.00723 0.02160 -0.01843 -0.01557 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00003 0.00047 0.00100 0.00122 -0.00055 + 45 10D 0 0.00223 -0.00845 0.01499 0.00630 -0.00241 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00126 0.00584 -0.00223 -0.00325 -0.00013 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.01381 + 7 6PY 0.00000 1.01381 + 8 6PZ 0.00000 0.00000 1.03157 + 9 7PX -0.03679 0.00000 0.00000 0.12124 + 10 7PY 0.00000 -0.03679 0.00000 0.00000 0.12124 + 11 7PZ 0.00000 0.00000 -0.07529 0.00000 0.00000 + 12 8PX -0.05370 0.00000 0.00000 0.10919 0.00000 + 13 8PY 0.00000 -0.05370 0.00000 0.00000 0.10919 + 14 8PZ 0.00000 0.00000 -0.06469 0.00000 0.00000 + 15 9PX -0.00275 0.00000 0.00000 0.00793 0.00000 + 16 9PY 0.00000 -0.00275 0.00000 0.00000 0.00793 + 17 9PZ 0.00000 0.00000 -0.00215 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01085 0.00000 0.00000 + 19 10D+1 0.01058 0.00000 0.00000 -0.02357 0.00000 + 20 10D-1 0.00000 0.01058 0.00000 0.00000 -0.02357 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00160 0.00000 0.00000 + 24 11D+1 0.00425 0.00000 0.00000 -0.00752 0.00000 + 25 11D-1 0.00000 0.00425 0.00000 0.00000 -0.00752 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 0.00427 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.01565 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.03027 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00015 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.01322 0.00000 0.00000 + 33 6PX 0.02498 0.00000 0.00000 -0.05518 0.00000 + 34 6PY 0.00000 0.02498 0.00000 0.00000 -0.05518 + 35 6PZ 0.00000 0.00000 -0.03248 0.00000 0.00000 + 36 7PX -0.05518 0.00000 0.00000 0.12089 0.00000 + 37 7PY 0.00000 -0.05518 0.00000 0.00000 0.12089 + 38 7PZ 0.00000 0.00000 0.07307 0.00000 0.00000 + 39 8PX -0.04855 0.00000 0.00000 0.10928 0.00000 + 40 8PY 0.00000 -0.04855 0.00000 0.00000 0.10928 + 41 8PZ 0.00000 0.00000 0.04682 0.00000 0.00000 + 42 9PX -0.00371 0.00000 0.00000 0.00792 0.00000 + 43 9PY 0.00000 -0.00371 0.00000 0.00000 0.00792 + 44 9PZ 0.00000 0.00000 -0.00103 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00969 0.00000 0.00000 + 46 10D+1 -0.01084 0.00000 0.00000 0.02356 0.00000 + 47 10D-1 0.00000 -0.01084 0.00000 0.00000 0.02356 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00107 0.00000 0.00000 + 51 11D+1 -0.00262 0.00000 0.00000 0.00755 0.00000 + 52 11D-1 0.00000 -0.00262 0.00000 0.00000 0.00755 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.20404 + 12 8PX 0.00000 0.09876 + 13 8PY 0.00000 0.00000 0.09876 + 14 8PZ 0.13382 0.00000 0.00000 0.09089 + 15 9PX 0.00000 0.00715 0.00000 0.00000 0.00052 + 16 9PY 0.00000 0.00000 0.00715 0.00000 0.00000 + 17 9PZ 0.00334 0.00000 0.00000 0.00268 0.00000 + 18 10D 0 -0.02482 0.00000 0.00000 -0.01502 0.00000 + 19 10D+1 0.00000 -0.02130 0.00000 0.00000 -0.00154 + 20 10D-1 0.00000 0.00000 -0.02130 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00071 0.00000 0.00000 -0.00083 0.00000 + 24 11D+1 0.00000 -0.00682 0.00000 0.00000 -0.00049 + 25 11D-1 0.00000 0.00000 -0.00682 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S -0.00856 0.00000 0.00000 0.00062 0.00000 + 29 2S 0.03135 0.00000 0.00000 -0.00723 0.00000 + 30 3S -0.05850 0.00000 0.00000 -0.02160 0.00000 + 31 4S 0.00137 0.00000 0.00000 0.01843 0.00000 + 32 5S 0.02261 0.00000 0.00000 0.01557 0.00000 + 33 6PX 0.00000 -0.04855 0.00000 0.00000 -0.00371 + 34 6PY 0.00000 0.00000 -0.04855 0.00000 0.00000 + 35 6PZ 0.07307 0.00000 0.00000 0.04682 0.00000 + 36 7PX 0.00000 0.10928 0.00000 0.00000 0.00792 + 37 7PY 0.00000 0.00000 0.10928 0.00000 0.00000 + 38 7PZ -0.16000 0.00000 0.00000 -0.10603 0.00000 + 39 8PX 0.00000 0.09874 0.00000 0.00000 0.00716 + 40 8PY 0.00000 0.00000 0.09874 0.00000 0.00000 + 41 8PZ -0.10603 0.00000 0.00000 -0.07181 0.00000 + 42 9PX 0.00000 0.00716 0.00000 0.00000 0.00052 + 43 9PY 0.00000 0.00000 0.00716 0.00000 0.00000 + 44 9PZ 0.00030 0.00000 0.00000 -0.00028 0.00000 + 45 10D 0 -0.02102 0.00000 0.00000 -0.01260 0.00000 + 46 10D+1 0.00000 0.02130 0.00000 0.00000 0.00154 + 47 10D-1 0.00000 0.00000 0.02130 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00181 0.00000 0.00000 -0.00117 0.00000 + 51 11D+1 0.00000 0.00681 0.00000 0.00000 0.00049 + 52 11D-1 0.00000 0.00000 0.00681 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00052 + 17 9PZ 0.00000 0.00027 + 18 10D 0 0.00000 -0.00007 0.00381 + 19 10D+1 0.00000 0.00000 0.00000 0.00459 + 20 10D-1 -0.00154 0.00000 0.00000 0.00000 0.00459 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00001 0.00002 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00147 0.00000 + 25 11D-1 -0.00049 0.00000 0.00000 0.00000 0.00147 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00003 0.00223 0.00000 0.00000 + 29 2S 0.00000 -0.00047 -0.00845 0.00000 0.00000 + 30 3S 0.00000 -0.00100 0.01499 0.00000 0.00000 + 31 4S 0.00000 -0.00122 0.00630 0.00000 0.00000 + 32 5S 0.00000 0.00055 -0.00241 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.01084 0.00000 + 34 6PY -0.00371 0.00000 0.00000 0.00000 0.01084 + 35 6PZ 0.00000 -0.00103 -0.00969 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.02356 0.00000 + 37 7PY 0.00792 0.00000 0.00000 0.00000 -0.02356 + 38 7PZ 0.00000 0.00030 0.02102 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.02130 0.00000 + 40 8PY 0.00716 0.00000 0.00000 0.00000 -0.02130 + 41 8PZ 0.00000 -0.00028 0.01260 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00154 0.00000 + 43 9PY 0.00052 0.00000 0.00000 0.00000 -0.00154 + 44 9PZ 0.00000 0.00004 -0.00025 0.00000 0.00000 + 45 10D 0 0.00000 0.00025 0.00349 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00459 0.00000 + 47 10D-1 0.00154 0.00000 0.00000 0.00000 -0.00459 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.00008 0.00012 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00147 0.00000 + 52 11D-1 0.00049 0.00000 0.00000 0.00000 -0.00147 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00008 + 24 11D+1 0.00000 0.00000 0.00000 0.00047 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00047 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 -0.00126 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00584 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00223 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00325 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00013 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00262 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00262 + 35 6PZ 0.00000 0.00000 -0.00107 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00755 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00755 + 38 7PZ 0.00000 0.00000 0.00181 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00681 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00681 + 41 8PZ 0.00000 0.00000 0.00117 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00049 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00049 + 44 9PZ 0.00000 0.00000 0.00008 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00012 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00147 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00147 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00047 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00047 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 1.08034 + 29 2S 0.00000 0.00000 -0.30380 1.15133 + 30 3S 0.00000 0.00000 0.02710 -0.10114 0.25658 + 31 4S 0.00000 0.00000 0.04560 -0.18390 0.25546 + 32 5S 0.00000 0.00000 -0.00045 0.00060 -0.00412 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00244 -0.00971 0.01883 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00681 0.02780 -0.04838 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00272 0.00790 -0.04826 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00105 0.00381 -0.00804 + 45 10D 0 0.00000 0.00000 0.00091 -0.00351 0.00572 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00122 -0.00580 -0.00004 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.28852 + 32 5S 0.00198 0.00274 + 33 6PX 0.00000 0.00000 1.01381 + 34 6PY 0.00000 0.00000 0.00000 1.01381 + 35 6PZ 0.04986 0.00351 0.00000 0.00000 1.03157 + 36 7PX 0.00000 0.00000 -0.03679 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.03679 0.00000 + 38 7PZ -0.12110 -0.01648 0.00000 0.00000 -0.07529 + 39 8PX 0.00000 0.00000 -0.05370 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.05370 0.00000 + 41 8PZ -0.09252 -0.01132 0.00000 0.00000 -0.06469 + 42 9PX 0.00000 0.00000 -0.00275 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00275 0.00000 + 44 9PZ -0.00872 -0.00001 0.00000 0.00000 -0.00215 + 45 10D 0 -0.00406 -0.00187 0.00000 0.00000 -0.01085 + 46 10D+1 0.00000 0.00000 -0.01058 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 -0.01058 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00033 -0.00022 0.00000 0.00000 -0.00160 + 51 11D+1 0.00000 0.00000 -0.00425 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00425 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.12124 + 37 7PY 0.00000 0.12124 + 38 7PZ 0.00000 0.00000 0.20404 + 39 8PX 0.10919 0.00000 0.00000 0.09876 + 40 8PY 0.00000 0.10919 0.00000 0.00000 0.09876 + 41 8PZ 0.00000 0.00000 0.13382 0.00000 0.00000 + 42 9PX 0.00793 0.00000 0.00000 0.00715 0.00000 + 43 9PY 0.00000 0.00793 0.00000 0.00000 0.00715 + 44 9PZ 0.00000 0.00000 0.00334 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.02482 0.00000 0.00000 + 46 10D+1 0.02357 0.00000 0.00000 0.02130 0.00000 + 47 10D-1 0.00000 0.02357 0.00000 0.00000 0.02130 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00071 0.00000 0.00000 + 51 11D+1 0.00752 0.00000 0.00000 0.00682 0.00000 + 52 11D-1 0.00000 0.00752 0.00000 0.00000 0.00682 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.09089 + 42 9PX 0.00000 0.00052 + 43 9PY 0.00000 0.00000 0.00052 + 44 9PZ 0.00268 0.00000 0.00000 0.00027 + 45 10D 0 0.01502 0.00000 0.00000 0.00007 0.00381 + 46 10D+1 0.00000 0.00154 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00154 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00083 0.00000 0.00000 0.00001 0.00002 + 51 11D+1 0.00000 0.00049 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00049 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00459 + 47 10D-1 0.00000 0.00459 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00008 + 51 11D+1 0.00147 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00147 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00047 + 52 11D-1 0.00000 0.00047 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08034 + 2 2S -0.30380 1.15133 + 3 3S 0.02710 -0.10114 0.25658 + 4 4S 0.04560 -0.18390 0.25546 0.28852 + 5 5S -0.00045 0.00060 -0.00412 0.00198 0.00274 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00244 0.00971 -0.01883 -0.04986 -0.00351 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00681 -0.02780 0.04838 0.12110 0.01648 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00272 -0.00790 0.04826 0.09252 0.01132 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00105 -0.00381 0.00804 0.00872 0.00001 + 18 10D 0 0.00091 -0.00351 0.00572 -0.00406 -0.00187 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00122 -0.00580 -0.00004 0.00033 -0.00022 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00022 -0.00069 0.00102 -0.00961 0.00069 + 29 2S -0.00069 0.00141 -0.00601 0.04060 -0.00141 + 30 3S 0.00102 -0.00601 -0.00698 -0.03413 0.01146 + 31 4S -0.00961 0.04060 -0.03413 -0.04263 0.01867 + 32 5S 0.00069 -0.00141 0.01146 0.01867 0.00175 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00427 0.01565 -0.03027 -0.00015 0.01322 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00856 -0.03135 0.05850 -0.00137 -0.02261 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00062 0.00723 0.02160 -0.01843 -0.01557 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00003 0.00047 0.00100 0.00122 -0.00055 + 45 10D 0 0.00223 -0.00845 0.01499 0.00630 -0.00241 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00126 0.00584 -0.00223 -0.00325 -0.00013 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.01381 + 7 6PY 0.00000 1.01381 + 8 6PZ 0.00000 0.00000 1.03157 + 9 7PX -0.03679 0.00000 0.00000 0.12124 + 10 7PY 0.00000 -0.03679 0.00000 0.00000 0.12124 + 11 7PZ 0.00000 0.00000 -0.07529 0.00000 0.00000 + 12 8PX -0.05370 0.00000 0.00000 0.10919 0.00000 + 13 8PY 0.00000 -0.05370 0.00000 0.00000 0.10919 + 14 8PZ 0.00000 0.00000 -0.06469 0.00000 0.00000 + 15 9PX -0.00275 0.00000 0.00000 0.00793 0.00000 + 16 9PY 0.00000 -0.00275 0.00000 0.00000 0.00793 + 17 9PZ 0.00000 0.00000 -0.00215 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01085 0.00000 0.00000 + 19 10D+1 0.01058 0.00000 0.00000 -0.02357 0.00000 + 20 10D-1 0.00000 0.01058 0.00000 0.00000 -0.02357 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00160 0.00000 0.00000 + 24 11D+1 0.00425 0.00000 0.00000 -0.00752 0.00000 + 25 11D-1 0.00000 0.00425 0.00000 0.00000 -0.00752 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 0.00427 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.01565 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.03027 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00015 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.01322 0.00000 0.00000 + 33 6PX 0.02498 0.00000 0.00000 -0.05518 0.00000 + 34 6PY 0.00000 0.02498 0.00000 0.00000 -0.05518 + 35 6PZ 0.00000 0.00000 -0.03248 0.00000 0.00000 + 36 7PX -0.05518 0.00000 0.00000 0.12089 0.00000 + 37 7PY 0.00000 -0.05518 0.00000 0.00000 0.12089 + 38 7PZ 0.00000 0.00000 0.07307 0.00000 0.00000 + 39 8PX -0.04855 0.00000 0.00000 0.10928 0.00000 + 40 8PY 0.00000 -0.04855 0.00000 0.00000 0.10928 + 41 8PZ 0.00000 0.00000 0.04682 0.00000 0.00000 + 42 9PX -0.00371 0.00000 0.00000 0.00792 0.00000 + 43 9PY 0.00000 -0.00371 0.00000 0.00000 0.00792 + 44 9PZ 0.00000 0.00000 -0.00103 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00969 0.00000 0.00000 + 46 10D+1 -0.01084 0.00000 0.00000 0.02356 0.00000 + 47 10D-1 0.00000 -0.01084 0.00000 0.00000 0.02356 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00107 0.00000 0.00000 + 51 11D+1 -0.00262 0.00000 0.00000 0.00755 0.00000 + 52 11D-1 0.00000 -0.00262 0.00000 0.00000 0.00755 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.20404 + 12 8PX 0.00000 0.09876 + 13 8PY 0.00000 0.00000 0.09876 + 14 8PZ 0.13382 0.00000 0.00000 0.09089 + 15 9PX 0.00000 0.00715 0.00000 0.00000 0.00052 + 16 9PY 0.00000 0.00000 0.00715 0.00000 0.00000 + 17 9PZ 0.00334 0.00000 0.00000 0.00268 0.00000 + 18 10D 0 -0.02482 0.00000 0.00000 -0.01502 0.00000 + 19 10D+1 0.00000 -0.02130 0.00000 0.00000 -0.00154 + 20 10D-1 0.00000 0.00000 -0.02130 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00071 0.00000 0.00000 -0.00083 0.00000 + 24 11D+1 0.00000 -0.00682 0.00000 0.00000 -0.00049 + 25 11D-1 0.00000 0.00000 -0.00682 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S -0.00856 0.00000 0.00000 0.00062 0.00000 + 29 2S 0.03135 0.00000 0.00000 -0.00723 0.00000 + 30 3S -0.05850 0.00000 0.00000 -0.02160 0.00000 + 31 4S 0.00137 0.00000 0.00000 0.01843 0.00000 + 32 5S 0.02261 0.00000 0.00000 0.01557 0.00000 + 33 6PX 0.00000 -0.04855 0.00000 0.00000 -0.00371 + 34 6PY 0.00000 0.00000 -0.04855 0.00000 0.00000 + 35 6PZ 0.07307 0.00000 0.00000 0.04682 0.00000 + 36 7PX 0.00000 0.10928 0.00000 0.00000 0.00792 + 37 7PY 0.00000 0.00000 0.10928 0.00000 0.00000 + 38 7PZ -0.16000 0.00000 0.00000 -0.10603 0.00000 + 39 8PX 0.00000 0.09874 0.00000 0.00000 0.00716 + 40 8PY 0.00000 0.00000 0.09874 0.00000 0.00000 + 41 8PZ -0.10603 0.00000 0.00000 -0.07181 0.00000 + 42 9PX 0.00000 0.00716 0.00000 0.00000 0.00052 + 43 9PY 0.00000 0.00000 0.00716 0.00000 0.00000 + 44 9PZ 0.00030 0.00000 0.00000 -0.00028 0.00000 + 45 10D 0 -0.02102 0.00000 0.00000 -0.01260 0.00000 + 46 10D+1 0.00000 0.02130 0.00000 0.00000 0.00154 + 47 10D-1 0.00000 0.00000 0.02130 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00181 0.00000 0.00000 -0.00117 0.00000 + 51 11D+1 0.00000 0.00681 0.00000 0.00000 0.00049 + 52 11D-1 0.00000 0.00000 0.00681 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00052 + 17 9PZ 0.00000 0.00027 + 18 10D 0 0.00000 -0.00007 0.00381 + 19 10D+1 0.00000 0.00000 0.00000 0.00459 + 20 10D-1 -0.00154 0.00000 0.00000 0.00000 0.00459 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00001 0.00002 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00147 0.00000 + 25 11D-1 -0.00049 0.00000 0.00000 0.00000 0.00147 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00003 0.00223 0.00000 0.00000 + 29 2S 0.00000 -0.00047 -0.00845 0.00000 0.00000 + 30 3S 0.00000 -0.00100 0.01499 0.00000 0.00000 + 31 4S 0.00000 -0.00122 0.00630 0.00000 0.00000 + 32 5S 0.00000 0.00055 -0.00241 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.01084 0.00000 + 34 6PY -0.00371 0.00000 0.00000 0.00000 0.01084 + 35 6PZ 0.00000 -0.00103 -0.00969 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.02356 0.00000 + 37 7PY 0.00792 0.00000 0.00000 0.00000 -0.02356 + 38 7PZ 0.00000 0.00030 0.02102 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.02130 0.00000 + 40 8PY 0.00716 0.00000 0.00000 0.00000 -0.02130 + 41 8PZ 0.00000 -0.00028 0.01260 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00154 0.00000 + 43 9PY 0.00052 0.00000 0.00000 0.00000 -0.00154 + 44 9PZ 0.00000 0.00004 -0.00025 0.00000 0.00000 + 45 10D 0 0.00000 0.00025 0.00349 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00459 0.00000 + 47 10D-1 0.00154 0.00000 0.00000 0.00000 -0.00459 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.00008 0.00012 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00147 0.00000 + 52 11D-1 0.00049 0.00000 0.00000 0.00000 -0.00147 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00008 + 24 11D+1 0.00000 0.00000 0.00000 0.00047 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00047 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 -0.00126 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00584 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00223 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00325 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00013 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00262 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00262 + 35 6PZ 0.00000 0.00000 -0.00107 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00755 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00755 + 38 7PZ 0.00000 0.00000 0.00181 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00681 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00681 + 41 8PZ 0.00000 0.00000 0.00117 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00049 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00049 + 44 9PZ 0.00000 0.00000 0.00008 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00012 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00147 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00147 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00047 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00047 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 1.08034 + 29 2S 0.00000 0.00000 -0.30380 1.15133 + 30 3S 0.00000 0.00000 0.02710 -0.10114 0.25658 + 31 4S 0.00000 0.00000 0.04560 -0.18390 0.25546 + 32 5S 0.00000 0.00000 -0.00045 0.00060 -0.00412 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00244 -0.00971 0.01883 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00681 0.02780 -0.04838 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00272 0.00790 -0.04826 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00105 0.00381 -0.00804 + 45 10D 0 0.00000 0.00000 0.00091 -0.00351 0.00572 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00122 -0.00580 -0.00004 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.28852 + 32 5S 0.00198 0.00274 + 33 6PX 0.00000 0.00000 1.01381 + 34 6PY 0.00000 0.00000 0.00000 1.01381 + 35 6PZ 0.04986 0.00351 0.00000 0.00000 1.03157 + 36 7PX 0.00000 0.00000 -0.03679 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.03679 0.00000 + 38 7PZ -0.12110 -0.01648 0.00000 0.00000 -0.07529 + 39 8PX 0.00000 0.00000 -0.05370 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.05370 0.00000 + 41 8PZ -0.09252 -0.01132 0.00000 0.00000 -0.06469 + 42 9PX 0.00000 0.00000 -0.00275 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00275 0.00000 + 44 9PZ -0.00872 -0.00001 0.00000 0.00000 -0.00215 + 45 10D 0 -0.00406 -0.00187 0.00000 0.00000 -0.01085 + 46 10D+1 0.00000 0.00000 -0.01058 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 -0.01058 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00033 -0.00022 0.00000 0.00000 -0.00160 + 51 11D+1 0.00000 0.00000 -0.00425 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00425 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.12124 + 37 7PY 0.00000 0.12124 + 38 7PZ 0.00000 0.00000 0.20404 + 39 8PX 0.10919 0.00000 0.00000 0.09876 + 40 8PY 0.00000 0.10919 0.00000 0.00000 0.09876 + 41 8PZ 0.00000 0.00000 0.13382 0.00000 0.00000 + 42 9PX 0.00793 0.00000 0.00000 0.00715 0.00000 + 43 9PY 0.00000 0.00793 0.00000 0.00000 0.00715 + 44 9PZ 0.00000 0.00000 0.00334 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.02482 0.00000 0.00000 + 46 10D+1 0.02357 0.00000 0.00000 0.02130 0.00000 + 47 10D-1 0.00000 0.02357 0.00000 0.00000 0.02130 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00071 0.00000 0.00000 + 51 11D+1 0.00752 0.00000 0.00000 0.00682 0.00000 + 52 11D-1 0.00000 0.00752 0.00000 0.00000 0.00682 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.09089 + 42 9PX 0.00000 0.00052 + 43 9PY 0.00000 0.00000 0.00052 + 44 9PZ 0.00268 0.00000 0.00000 0.00027 + 45 10D 0 0.01502 0.00000 0.00000 0.00007 0.00381 + 46 10D+1 0.00000 0.00154 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00154 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00083 0.00000 0.00000 0.00001 0.00002 + 51 11D+1 0.00000 0.00049 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00049 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00459 + 47 10D-1 0.00000 0.00459 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00008 + 51 11D+1 0.00147 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00147 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00047 + 52 11D-1 0.00000 0.00047 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16067 + 2 2S -0.16198 2.30266 + 3 3S -0.00208 -0.03585 0.51316 + 4 4S 0.00364 -0.10423 0.43454 0.57704 + 5 5S -0.00002 0.00016 -0.00431 0.00321 0.00547 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 0.00000 -0.00016 0.00001 + 29 2S 0.00000 0.00000 -0.00018 0.00515 -0.00022 + 30 3S 0.00000 -0.00018 -0.00208 -0.01913 0.00750 + 31 4S -0.00016 0.00515 -0.01913 -0.03868 0.02030 + 32 5S 0.00001 -0.00022 0.00750 0.02030 0.00269 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00094 -0.00001 0.00030 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00005 -0.00183 0.02550 -0.00067 -0.00529 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00003 0.00221 0.02174 -0.02134 -0.01106 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00009 0.00075 0.00135 -0.00063 + 45 10D 0 0.00004 -0.00127 0.00801 0.00210 -0.00016 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00007 0.00238 -0.00226 -0.00278 -0.00004 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.02763 + 7 6PY 0.00000 2.02763 + 8 6PZ 0.00000 0.00000 2.06315 + 9 7PX -0.02321 0.00000 0.00000 0.24247 + 10 7PY 0.00000 -0.02321 0.00000 0.00000 0.24247 + 11 7PZ 0.00000 0.00000 -0.04751 0.00000 0.00000 + 12 8PX -0.00957 0.00000 0.00000 0.14001 0.00000 + 13 8PY 0.00000 -0.00957 0.00000 0.00000 0.14001 + 14 8PZ 0.00000 0.00000 -0.01153 0.00000 0.00000 + 15 9PX -0.00011 0.00000 0.00000 0.00337 0.00000 + 16 9PY 0.00000 -0.00011 0.00000 0.00000 0.00337 + 17 9PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00094 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00030 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00045 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00045 + 35 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 36 7PX -0.00045 0.00000 0.00000 0.01825 0.00000 + 37 7PY 0.00000 -0.00045 0.00000 0.00000 0.01825 + 38 7PZ 0.00000 0.00000 -0.00443 0.00000 0.00000 + 39 8PX -0.00205 0.00000 0.00000 0.04336 0.00000 + 40 8PY 0.00000 -0.00205 0.00000 0.00000 0.04336 + 41 8PZ 0.00000 0.00000 -0.00371 0.00000 0.00000 + 42 9PX -0.00010 0.00000 0.00000 0.00224 0.00000 + 43 9PY 0.00000 -0.00010 0.00000 0.00000 0.00224 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00123 0.00000 0.00000 + 46 10D+1 -0.00039 0.00000 0.00000 0.00885 0.00000 + 47 10D-1 0.00000 -0.00039 0.00000 0.00000 0.00885 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00005 0.00000 0.00000 + 51 11D+1 -0.00026 0.00000 0.00000 0.00568 0.00000 + 52 11D-1 0.00000 -0.00026 0.00000 0.00000 0.00568 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.40809 + 12 8PX 0.00000 0.19752 + 13 8PY 0.00000 0.00000 0.19752 + 14 8PZ 0.17159 0.00000 0.00000 0.18179 + 15 9PX 0.00000 0.00909 0.00000 0.00000 0.00104 + 16 9PY 0.00000 0.00000 0.00909 0.00000 0.00000 + 17 9PZ 0.00142 0.00000 0.00000 0.00341 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00005 0.00000 0.00000 -0.00003 0.00000 + 29 2S -0.00183 0.00000 0.00000 0.00221 0.00000 + 30 3S 0.02550 0.00000 0.00000 0.02174 0.00000 + 31 4S -0.00067 0.00000 0.00000 -0.02134 0.00000 + 32 5S -0.00529 0.00000 0.00000 -0.01106 0.00000 + 33 6PX 0.00000 -0.00205 0.00000 0.00000 -0.00010 + 34 6PY 0.00000 0.00000 -0.00205 0.00000 0.00000 + 35 6PZ -0.00443 0.00000 0.00000 -0.00371 0.00000 + 36 7PX 0.00000 0.04336 0.00000 0.00000 0.00224 + 37 7PY 0.00000 0.00000 0.04336 0.00000 0.00000 + 38 7PZ 0.09888 0.00000 0.00000 0.05659 0.00000 + 39 8PX 0.00000 0.09229 0.00000 0.00000 0.00647 + 40 8PY 0.00000 0.00000 0.09229 0.00000 0.00000 + 41 8PZ 0.05659 0.00000 0.00000 0.03500 0.00000 + 42 9PX 0.00000 0.00647 0.00000 0.00000 0.00083 + 43 9PY 0.00000 0.00000 0.00647 0.00000 0.00000 + 44 9PZ 0.00002 0.00000 0.00000 -0.00008 0.00000 + 45 10D 0 0.01345 0.00000 0.00000 0.00101 0.00000 + 46 10D+1 0.00000 0.00960 0.00000 0.00000 0.00017 + 47 10D-1 0.00000 0.00000 0.00960 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00020 0.00000 0.00000 -0.00041 0.00000 + 51 11D+1 0.00000 0.00799 0.00000 0.00000 0.00026 + 52 11D-1 0.00000 0.00000 0.00799 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00104 + 17 9PZ 0.00000 0.00054 + 18 10D 0 0.00000 0.00000 0.00763 + 19 10D+1 0.00000 0.00000 0.00000 0.00919 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00919 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00003 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00163 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00163 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 0.00004 0.00000 0.00000 + 29 2S 0.00000 0.00009 -0.00127 0.00000 0.00000 + 30 3S 0.00000 0.00075 0.00801 0.00000 0.00000 + 31 4S 0.00000 0.00135 0.00210 0.00000 0.00000 + 32 5S 0.00000 -0.00063 -0.00016 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00039 0.00000 + 34 6PY -0.00010 0.00000 0.00000 0.00000 -0.00039 + 35 6PZ 0.00000 0.00000 -0.00123 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00885 0.00000 + 37 7PY 0.00224 0.00000 0.00000 0.00000 0.00885 + 38 7PZ 0.00000 0.00002 0.01345 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00960 0.00000 + 40 8PY 0.00647 0.00000 0.00000 0.00000 0.00960 + 41 8PZ 0.00000 -0.00008 0.00101 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00017 0.00000 + 43 9PY 0.00083 0.00000 0.00000 0.00000 0.00017 + 44 9PZ 0.00000 0.00004 0.00002 0.00000 0.00000 + 45 10D 0 0.00000 0.00002 0.00143 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00318 0.00000 + 47 10D-1 0.00017 0.00000 0.00000 0.00000 0.00318 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.00003 -0.00001 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00066 0.00000 + 52 11D-1 0.00026 0.00000 0.00000 0.00000 0.00066 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00017 + 24 11D+1 0.00000 0.00000 0.00000 0.00094 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00094 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00238 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00226 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00278 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00004 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00026 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00026 + 35 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00568 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00568 + 38 7PZ 0.00000 0.00000 0.00020 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00799 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00799 + 41 8PZ 0.00000 0.00000 -0.00041 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00026 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00026 + 44 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00066 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00066 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00020 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00020 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 P 1S 0.00000 0.00000 2.16067 + 29 2S 0.00000 0.00000 -0.16198 2.30266 + 30 3S 0.00000 0.00000 -0.00208 -0.03585 0.51316 + 31 4S 0.00000 0.00000 0.00364 -0.10423 0.43454 + 32 5S 0.00000 0.00000 -0.00002 0.00016 -0.00431 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.57704 + 32 5S 0.00321 0.00547 + 33 6PX 0.00000 0.00000 2.02763 + 34 6PY 0.00000 0.00000 0.00000 2.02763 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 2.06315 + 36 7PX 0.00000 0.00000 -0.02321 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.02321 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04751 + 39 8PX 0.00000 0.00000 -0.00957 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.00957 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01153 + 42 9PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00011 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.24247 + 37 7PY 0.00000 0.24247 + 38 7PZ 0.00000 0.00000 0.40809 + 39 8PX 0.14001 0.00000 0.00000 0.19752 + 40 8PY 0.00000 0.14001 0.00000 0.00000 0.19752 + 41 8PZ 0.00000 0.00000 0.17159 0.00000 0.00000 + 42 9PX 0.00337 0.00000 0.00000 0.00909 0.00000 + 43 9PY 0.00000 0.00337 0.00000 0.00000 0.00909 + 44 9PZ 0.00000 0.00000 0.00142 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.18179 + 42 9PX 0.00000 0.00104 + 43 9PY 0.00000 0.00000 0.00104 + 44 9PZ 0.00341 0.00000 0.00000 0.00054 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00763 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00003 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00919 + 47 10D-1 0.00000 0.00919 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00017 + 51 11D+1 0.00163 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00163 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00094 + 52 11D-1 0.00000 0.00094 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00009 1.00004 1.00004 0.00000 + 2 2S 2.00710 1.00355 1.00355 0.00000 + 3 3S 0.94439 0.47220 0.47220 0.00000 + 4 4S 0.86032 0.43016 0.43016 0.00000 + 5 5S 0.01792 0.00896 0.00896 0.00000 + 6 6PX 1.99148 0.99574 0.99574 0.00000 + 7 6PY 1.99148 0.99574 0.99574 0.00000 + 8 6PZ 1.99395 0.99697 0.99697 0.00000 + 9 7PX 0.44056 0.22028 0.22028 0.00000 + 10 7PY 0.44056 0.22028 0.22028 0.00000 + 11 7PZ 0.71605 0.35802 0.35802 0.00000 + 12 8PX 0.49472 0.24736 0.24736 0.00000 + 13 8PY 0.49472 0.24736 0.24736 0.00000 + 14 8PZ 0.42519 0.21259 0.21259 0.00000 + 15 9PX 0.02326 0.01163 0.01163 0.00000 + 16 9PY 0.02326 0.01163 0.01163 0.00000 + 17 9PZ 0.00680 0.00340 0.00340 0.00000 + 18 10D 0 0.03105 0.01553 0.01553 0.00000 + 19 10D+1 0.03288 0.01644 0.01644 0.00000 + 20 10D-1 0.03288 0.01644 0.01644 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00286 -0.00143 -0.00143 0.00000 + 24 11D+1 0.01710 0.00855 0.00855 0.00000 + 25 11D-1 0.01710 0.00855 0.00855 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 2.00009 1.00004 1.00004 0.00000 + 29 2S 2.00710 1.00355 1.00355 0.00000 + 30 3S 0.94439 0.47220 0.47220 0.00000 + 31 4S 0.86032 0.43016 0.43016 0.00000 + 32 5S 0.01792 0.00896 0.00896 0.00000 + 33 6PX 1.99148 0.99574 0.99574 0.00000 + 34 6PY 1.99148 0.99574 0.99574 0.00000 + 35 6PZ 1.99395 0.99697 0.99697 0.00000 + 36 7PX 0.44056 0.22028 0.22028 0.00000 + 37 7PY 0.44056 0.22028 0.22028 0.00000 + 38 7PZ 0.71605 0.35802 0.35802 0.00000 + 39 8PX 0.49472 0.24736 0.24736 0.00000 + 40 8PY 0.49472 0.24736 0.24736 0.00000 + 41 8PZ 0.42519 0.21259 0.21259 0.00000 + 42 9PX 0.02326 0.01163 0.01163 0.00000 + 43 9PY 0.02326 0.01163 0.01163 0.00000 + 44 9PZ 0.00680 0.00340 0.00340 0.00000 + 45 10D 0 0.03105 0.01553 0.01553 0.00000 + 46 10D+1 0.03288 0.01644 0.01644 0.00000 + 47 10D-1 0.03288 0.01644 0.01644 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00286 -0.00143 -0.00143 0.00000 + 51 11D+1 0.01710 0.00855 0.00855 0.00000 + 52 11D-1 0.01710 0.00855 0.00855 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 P 14.163568 0.836432 + 2 P 0.836432 14.163568 + Atomic-Atomic Spin Densities. + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Electronic spatial extent (au): = 155.1995 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.9026 YY= -26.9026 ZZ= -25.5372 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.4551 YY= -0.4551 ZZ= 0.9103 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -44.6145 YYYY= -44.6145 ZZZZ= -187.7245 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.8715 XXZZ= -36.3745 YYZZ= -36.3745 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.282058473027D+01 E-N=-1.749489137069D+03 KE= 6.812883461030D+02 + Symmetry AG KE= 2.807460260921D+02 + Symmetry B1G KE= 5.535152604944D-35 + Symmetry B2G KE= 2.954707466515D+01 + Symmetry B3G KE= 2.954707466515D+01 + Symmetry AU KE= 3.501616582632D-34 + Symmetry B1U KE= 2.776440140905D+02 + Symmetry B2U KE= 3.190207829507D+01 + Symmetry B3U KE= 3.190207829507D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -79.984044 106.213817 + 2 (SGU)--O -79.984040 106.215256 + 3 (SGG)--O -7.525458 15.858132 + 4 (SGU)--O -7.524822 15.861563 + 5 (SGG)--O -5.418025 14.754017 + 6 (PIU)--O -5.416399 14.770649 + 7 (PIU)--O -5.416399 14.770649 + 8 (PIG)--O -5.416139 14.773537 + 9 (PIG)--O -5.416139 14.773537 + 10 (SGU)--O -5.415775 14.796707 + 11 (SGG)--O -0.907866 1.899638 + 12 (SGU)--O -0.609483 1.948481 + 13 (SGG)--O -0.410013 1.647409 + 14 (PIU)--O -0.372754 1.180390 + 15 (PIU)--O -0.372754 1.180390 + 16 (PIG)--V 0.014392 0.983405 + 17 (PIG)--V 0.014392 0.983405 + 18 (SGU)--V 0.058455 0.149146 + 19 (SGG)--V 0.091675 0.283772 + 20 (PIU)--V 0.099948 0.200878 + 21 (PIU)--V 0.099948 0.200878 + 22 (SGG)--V 0.110034 0.209789 + 23 (PIG)--V 0.140000 0.478885 + 24 (PIG)--V 0.140000 0.478885 + 25 (SGU)--V 0.199832 0.659320 + 26 (DLTG)--V 0.241804 0.402427 + 27 (DLTG)--V 0.241804 0.402427 + 28 (SGU)--V 0.253280 0.826916 + 29 (PIU)--V 0.317848 0.540296 + 30 (PIU)--V 0.317848 0.540296 + 31 (SGG)--V 0.358570 0.653127 + 32 (DLTU)--V 0.376181 0.486689 + 33 (DLTU)--V 0.376181 0.486689 + 34 (PIG)--V 0.484028 0.838134 + 35 (PIG)--V 0.484028 0.838134 + 36 (SGU)--V 0.517406 1.499136 + 37 (PIU)--V 0.687916 2.098823 + 38 (PIU)--V 0.687916 2.098823 + 39 (SGG)--V 0.712889 2.390853 + 40 (SGG)--V 0.774278 1.403250 + 41 (SGU)--V 0.777882 2.407567 + 42 (PIU)--V 0.808143 1.793260 + 43 (PIU)--V 0.808143 1.793260 + 44 (PIG)--V 0.815920 2.443342 + 45 (PIG)--V 0.815920 2.443342 + 46 (DLTG)--V 0.856831 1.439164 + 47 (DLTG)--V 0.856831 1.439164 + 48 (DLTU)--V 0.953824 1.575960 + 49 (DLTU)--V 0.953824 1.575960 + 50 (SGG)--V 1.027475 2.350372 + 51 (PIG)--V 1.125307 1.980644 + 52 (PIG)--V 1.125307 1.980644 + 53 (SGU)--V 1.320945 3.675798 + 54 (SGU)--V 1.569423 2.516221 + Total kinetic energy from orbitals= 6.812883461030D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:39:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\P2\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint\ + \G2\\0,1\P\P,1,1.8953162\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-681 + .4699211\MP2=-681.7204709\MP3=-681.7343631\PUHF=-681.4699211\PMP2-0=-6 + 81.7204709\MP4SDQ=-681.7362224\CCSD=-681.7363042\CCSD(T)=-681.7525848\ + RMSD=1.373e-09\PG=D*H [C*(P1.P1)]\\@ + + + ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN + APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS + WELL NOT TO LET HIM HANDLE IT. + -- GEORGE THOMPSON, ABOUT HIS FATHER + Job cpu time: 0 days 0 hours 1 minutes 49.1 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:39:09 2019. diff --git a/G09/Small_core/Molecules/avdz/P2.xyz b/G09/Small_core/Molecules/avdz/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/G09/Small_core/Molecules/avdz/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Small_core/Molecules/avdz/PH2.inp b/G09/Small_core/Molecules/avdz/PH2.inp new file mode 100644 index 0000000..a3f900b --- /dev/null +++ b/G09/Small_core/Molecules/avdz/PH2.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Small_core/Molecules/avdz/PH2.out b/G09/Small_core/Molecules/avdz/PH2.out new file mode 100644 index 0000000..a1f4cf3 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/PH2.out @@ -0,0 +1,2009 @@ + Entering Gaussian System, Link 0=g09 + Input=PH2.inp + Output=PH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7602.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7603. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:39:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + P + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.42692 + A 45.79312 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 31 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:39:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.022856 0.000000 0.994923 + 3 1 0 -1.022856 0.000000 0.994923 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 P 0.000000 + 2 H 1.426922 0.000000 + 3 H 1.426922 2.045712 0.000000 + Stoichiometry H2P(2) + Framework group C2V[C2(P),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.117050 + 2 1 0 0.000000 1.022856 -0.877873 + 3 1 0 0.000000 -1.022856 -0.877873 + --------------------------------------------------------------------- + Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356 + Leave Link 202 at Fri Apr 5 16:39:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699 + 0.4170000000D-01 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.221191969699 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.221191969699 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.221191969699 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.221191969699 + 0.3430000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.221191969699 + 0.3730000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.221191969699 + 0.1130000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.932917291972 -1.658939772743 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.932917291972 -1.658939772743 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.932917291972 -1.658939772743 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.932917291972 -1.658939772743 + 0.1410000000D+00 0.1000000000D+01 + There are 22 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 13 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 11.3842458882 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:39:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 45 RedAO= T EigKep= 7.69D-04 NBF= 20 4 8 13 + NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 + Leave Link 302 at Fri Apr 5 16:39:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:39:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -341.532461745388 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A2) + (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) + (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) + (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Fri Apr 5 16:39:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1418816. + IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635 + LenX= 33239635 LenY= 33236985 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -341.854458089319 + DIIS: error= 3.27D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -341.854458089319 IErMin= 1 ErrMin= 3.27D-02 + ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-02 BMatP= 3.20D-02 + IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.187 Goal= None Shift= 0.000 + GapD= 0.187 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.95D-03 MaxDP=8.75D-02 OVMax= 5.18D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -341.861309073197 Delta-E= -0.006850983878 Rises=F Damp=T + DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -341.861309073197 IErMin= 2 ErrMin= 1.64D-02 + ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-03 BMatP= 3.20D-02 + IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 + Coeff-Com: -0.101D+01 0.201D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.846D+00 0.185D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.84D-03 MaxDP=4.20D-02 DE=-6.85D-03 OVMax= 4.16D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -341.868726457486 Delta-E= -0.007417384289 Rises=F Damp=F + DIIS: error= 3.95D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -341.868726457486 IErMin= 3 ErrMin= 3.95D-03 + ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 8.43D-03 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02 + Coeff-Com: -0.422D+00 0.803D+00 0.619D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.405D+00 0.772D+00 0.634D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=8.70D-04 MaxDP=3.00D-02 DE=-7.42D-03 OVMax= 2.93D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -341.869246999191 Delta-E= -0.000520541705 Rises=F Damp=F + DIIS: error= 1.61D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -341.869246999191 IErMin= 4 ErrMin= 1.61D-03 + ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.27D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 + Coeff-Com: -0.673D-01 0.127D+00-0.201D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.662D-01 0.125D+00-0.198D+00 0.114D+01 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=2.83D-04 MaxDP=8.95D-03 DE=-5.21D-04 OVMax= 8.29D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -341.869307256679 Delta-E= -0.000060257488 Rises=F Damp=F + DIIS: error= 4.41D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -341.869307256679 IErMin= 5 ErrMin= 4.41D-04 + ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 2.54D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 + Coeff-Com: 0.177D-01-0.349D-01-0.111D+00-0.571D-02 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.177D-01-0.348D-01-0.111D+00-0.568D-02 0.113D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.43D-04 MaxDP=3.34D-03 DE=-6.03D-05 OVMax= 4.56D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -341.869315313024 Delta-E= -0.000008056345 Rises=F Damp=F + DIIS: error= 6.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -341.869315313024 IErMin= 6 ErrMin= 6.78D-05 + ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01 + Coeff: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=3.02D-05 MaxDP=9.54D-04 DE=-8.06D-06 OVMax= 7.05D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -341.869315592402 Delta-E= -0.000000279378 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -341.869315592402 IErMin= 7 ErrMin= 1.28D-05 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01 + Coeff-Com: 0.101D+01 + Coeff: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01 + Coeff: 0.101D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=5.51D-06 MaxDP=1.70D-04 DE=-2.79D-07 OVMax= 1.51D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -341.869315605046 Delta-E= -0.000000012644 Rises=F Damp=F + DIIS: error= 4.00D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -341.869315605046 IErMin= 8 ErrMin= 4.00D-06 + ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 3.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01 + Coeff-Com: -0.531D-01 0.111D+01 + Coeff: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01 + Coeff: -0.531D-01 0.111D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=2.58D-05 DE=-1.26D-08 OVMax= 2.23D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -341.869315605859 Delta-E= -0.000000000813 Rises=F Damp=F + DIIS: error= 9.02D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -341.869315605859 IErMin= 9 ErrMin= 9.02D-07 + ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02 + Coeff-Com: -0.384D-01-0.136D+00 0.117D+01 + Coeff: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02 + Coeff: -0.384D-01-0.136D+00 0.117D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=2.48D-07 MaxDP=4.11D-06 DE=-8.13D-10 OVMax= 4.55D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -341.869315605895 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -341.869315605895 IErMin=10 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-13 BMatP= 1.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02 + Coeff-Com: 0.546D-02-0.233D-01-0.111D+00 0.113D+01 + Coeff: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02 + Coeff: 0.546D-02-0.233D-01-0.111D+00 0.113D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=3.21D-08 MaxDP=7.15D-07 DE=-3.60D-11 OVMax= 8.69D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -341.869315605897 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 5.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -341.869315605897 IErMin=11 ErrMin= 5.15D-08 + ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 3.68D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03 + Coeff-Com: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01 + Coeff: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03 + Coeff: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=4.31D-07 DE=-1.99D-12 OVMax= 3.73D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -341.869315605896 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 4.36D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -341.869315605897 IErMin=12 ErrMin= 4.36D-09 + ErrMax= 4.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-16 BMatP= 2.90D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-06 0.271D-06 0.220D-05-0.478D-05-0.809D-05 0.761D-04 + Coeff-Com: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01 + Coeff: -0.112D-06 0.271D-06 0.220D-05-0.478D-05-0.809D-05 0.761D-04 + Coeff: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.77D-09 MaxDP=5.97D-08 DE= 5.68D-13 OVMax= 4.87D-08 + + SCF Done: E(ROHF) = -341.869315606 A.U. after 12 cycles + NFock= 12 Conv=0.18D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.417615674297D+02 PE=-8.370610104410D+02 EE= 1.420458815172D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 16:39:10 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.39D-06 + Largest core mixing into a valence orbital is 5.07D-06 + Largest valence mixing into a core orbital is 6.64D-06 + Largest core mixing into a valence orbital is 5.28D-06 + Range of M.O.s used for correlation: 2 45 + NBasis= 45 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 44 NOA= 8 NOB= 7 NVA= 36 NVB= 37 + + **** Warning!!: The largest alpha MO coefficient is 0.21069405D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.20645241D+02 + + Singles contribution to E2= -0.2745576693D-02 + Leave Link 801 at Fri Apr 5 16:39:11 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33334488 + LASXX= 75782 LTotXX= 75782 LenRXX= 160862 + LTotAB= 85080 MaxLAS= 295680 LenRXY= 0 + NonZer= 236644 LenScr= 720896 LnRSAI= 295680 + LnScr1= 786432 LExtra= 0 Total= 1963870 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33334488 + LASXX= 68533 LTotXX= 68533 LenRXX= 119926 + LTotAB= 51393 MaxLAS= 258720 LenRXY= 0 + NonZer= 188459 LenScr= 720896 LnRSAI= 258720 + LnScr1= 720896 LExtra= 0 Total= 1820438 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8211402723D-02 E2= -0.1616418612D-01 + alpha-beta T2 = 0.4557747264D-01 E2= -0.1005565204D+00 + beta-beta T2 = 0.3194646369D-02 E2= -0.7344800679D-02 + ANorm= 0.1029296127D+01 + E2 = -0.1268110839D+00 EUMP2 = -0.34199612668983D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.34186931561D+03 E(PMP2)= -0.34199612669D+03 + Leave Link 804 at Fri Apr 5 16:39:11 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.24941029D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.0985777D-02 conv= 1.00D-05. + RLE energy= -0.1238692732 + E3= -0.21952373D-01 EROMP3= -0.34201807906D+03 + E4(SDQ)= -0.32877895D-02 ROMP4(SDQ)= -0.34202136685D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12379694 E(Corr)= -341.99311254 + NORM(A)= 0.10276613D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.2275630D-01 conv= 1.00D-05. + RLE energy= -0.1281639645 + DE(Corr)= -0.14528069 E(CORR)= -342.01459630 Delta=-2.15D-02 + NORM(A)= 0.10298027D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.8985177D-01 conv= 1.00D-05. + RLE energy= -0.1416755662 + DE(Corr)= -0.14628159 E(CORR)= -342.01559719 Delta=-1.00D-03 + NORM(A)= 0.10377576D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 8.6193243D-02 conv= 1.00D-05. + RLE energy= -0.1514191566 + DE(Corr)= -0.14963105 E(CORR)= -342.01894666 Delta=-3.35D-03 + NORM(A)= 0.10448122D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 8.7164845D-03 conv= 1.00D-05. + RLE energy= -0.1526713198 + DE(Corr)= -0.15214305 E(CORR)= -342.02145866 Delta=-2.51D-03 + NORM(A)= 0.10458308D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.6494549D-03 conv= 1.00D-05. + RLE energy= -0.1523807386 + DE(Corr)= -0.15245343 E(CORR)= -342.02176903 Delta=-3.10D-04 + NORM(A)= 0.10456255D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.2896147D-04 conv= 1.00D-05. + RLE energy= -0.1523917132 + DE(Corr)= -0.15238660 E(CORR)= -342.02170221 Delta= 6.68D-05 + NORM(A)= 0.10456367D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.8585551D-04 conv= 1.00D-05. + RLE energy= -0.1523890840 + DE(Corr)= -0.15238952 E(CORR)= -342.02170513 Delta=-2.92D-06 + NORM(A)= 0.10456334D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 6.6290465D-05 conv= 1.00D-05. + RLE energy= -0.1523887638 + DE(Corr)= -0.15238867 E(CORR)= -342.02170428 Delta= 8.49D-07 + NORM(A)= 0.10456332D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.5250573D-05 conv= 1.00D-05. + RLE energy= -0.1523886873 + DE(Corr)= -0.15238873 E(CORR)= -342.02170434 Delta=-5.93D-08 + NORM(A)= 0.10456330D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 9.3173099D-06 conv= 1.00D-05. + RLE energy= -0.1523887673 + DE(Corr)= -0.15238871 E(CORR)= -342.02170432 Delta= 1.85D-08 + NORM(A)= 0.10456331D+01 + CI/CC converged in 11 iterations to DelEn= 1.85D-08 Conv= 1.00D-07 ErrA1= 9.32D-06 Conv= 1.00D-05 + Largest amplitude= 4.66D-02 + Time for triples= 19.87 seconds. + T4(CCSD)= -0.40670585D-02 + T5(CCSD)= 0.26994830D-04 + CCSD(T)= -0.34202574438D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:40:48 2019, MaxMem= 33554432 cpu: 24.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) + (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) + (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) + (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838 + Alpha occ. eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574 + Alpha virt. eigenvalues -- 0.03656 0.06995 0.09876 0.09934 0.10276 + Alpha virt. eigenvalues -- 0.16565 0.20293 0.20458 0.26016 0.26240 + Alpha virt. eigenvalues -- 0.26406 0.39442 0.39969 0.47400 0.47859 + Alpha virt. eigenvalues -- 0.47975 0.48609 0.54361 0.57175 0.71265 + Alpha virt. eigenvalues -- 0.76126 0.80491 0.82017 0.86523 0.87247 + Alpha virt. eigenvalues -- 0.87834 0.99736 1.08062 1.24575 1.29837 + Alpha virt. eigenvalues -- 1.79835 1.87319 1.91960 2.00017 2.29464 + Alpha virt. eigenvalues -- 2.32167 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838 + 1 1 P 1S 1.00108 -0.26996 0.00000 -0.00195 0.00000 + 2 2S -0.00374 1.03668 0.00000 0.00711 0.00000 + 3 3S 0.00116 0.04192 0.00000 -0.00207 0.00000 + 4 4S -0.00328 -0.06701 0.00000 0.00270 0.00000 + 5 5S -0.00024 -0.00252 0.00000 0.00110 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99429 + 7 6PY 0.00000 0.00000 0.99430 0.00000 0.00000 + 8 6PZ -0.00006 -0.00633 0.00000 0.99462 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.01844 + 10 7PY 0.00000 0.00000 0.01859 0.00000 0.00000 + 11 7PZ -0.00004 -0.00228 0.00000 0.01729 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00332 + 13 8PY 0.00000 0.00000 -0.00624 0.00000 0.00000 + 14 8PZ 0.00132 0.02577 0.00000 -0.00433 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00079 + 16 9PY 0.00000 0.00000 0.00090 0.00000 0.00000 + 17 9PZ 0.00005 0.00070 0.00000 0.00015 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 -0.00062 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00048 + 20 10D-1 0.00000 0.00000 -0.00093 0.00000 0.00000 + 21 10D+2 0.00000 -0.00004 0.00000 0.00011 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00019 -0.00372 0.00000 0.00120 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00070 + 25 11D-1 0.00000 0.00000 0.00197 0.00000 0.00000 + 26 11D+2 0.00024 0.00453 0.00000 -0.00020 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00003 -0.00023 0.00010 -0.00038 0.00000 + 29 2S 0.00157 0.02978 0.00375 -0.00190 0.00000 + 30 3S 0.00003 -0.00003 -0.00110 -0.00008 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 32 4PY 0.00004 0.00048 -0.00008 0.00009 0.00000 + 33 4PZ -0.00004 -0.00056 0.00002 -0.00028 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00056 + 35 5PY -0.00043 -0.00792 0.00005 0.00038 0.00000 + 36 5PZ 0.00036 0.00633 0.00056 0.00047 0.00000 + 37 3 H 1S -0.00003 -0.00023 -0.00010 -0.00038 0.00000 + 38 2S 0.00157 0.02978 -0.00375 -0.00190 0.00000 + 39 3S 0.00003 -0.00003 0.00110 -0.00008 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 41 4PY -0.00004 -0.00048 -0.00008 -0.00009 0.00000 + 42 4PZ -0.00004 -0.00056 -0.00002 -0.00028 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00056 + 44 5PY 0.00043 0.00792 0.00005 -0.00038 0.00000 + 45 5PZ 0.00036 0.00633 -0.00056 0.00047 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574 0.03656 + 1 1 P 1S 0.06289 0.00000 0.03241 0.00000 0.01224 + 2 2S -0.24279 0.00000 -0.12760 0.00000 -0.05361 + 3 3S 0.42862 0.00000 0.23711 0.00000 0.08307 + 4 4S 0.39871 0.00000 0.40892 0.00000 0.68196 + 5 5S -0.00048 0.00000 0.06798 0.00000 2.87973 + 6 6PX 0.00000 0.00000 0.00000 -0.23540 0.00000 + 7 6PY 0.00000 -0.17189 0.00000 0.00000 0.00000 + 8 6PZ 0.04984 0.00000 -0.18906 0.00000 0.02246 + 9 7PX 0.00000 0.00000 0.00000 0.54238 0.00000 + 10 7PY 0.00000 0.36313 0.00000 0.00000 0.00000 + 11 7PZ -0.08916 0.00000 0.41607 0.00000 -0.04791 + 12 8PX 0.00000 0.00000 0.00000 0.55848 0.00000 + 13 8PY 0.00000 0.29651 0.00000 0.00000 0.00000 + 14 8PZ -0.04978 0.00000 0.32203 0.00000 -0.56588 + 15 9PX 0.00000 0.00000 0.00000 0.05032 0.00000 + 16 9PY 0.00000 -0.01243 0.00000 0.00000 0.00000 + 17 9PZ 0.00174 0.00000 0.01893 0.00000 -0.89508 + 18 10D 0 0.00977 0.00000 -0.02545 0.00000 -0.00332 + 19 10D+1 0.00000 0.00000 0.00000 -0.01617 0.00000 + 20 10D-1 0.00000 -0.09655 0.00000 0.00000 0.00000 + 21 10D+2 -0.01775 0.00000 0.03194 0.00000 0.00238 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00484 0.00000 -0.01294 0.00000 0.12068 + 24 11D+1 0.00000 0.00000 0.00000 -0.02072 0.00000 + 25 11D-1 0.00000 -0.04561 0.00000 0.00000 0.00000 + 26 11D+2 -0.00335 0.00000 0.00947 0.00000 -0.11897 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.20726 0.31187 -0.19390 0.00000 0.00406 + 29 2S 0.02347 0.07666 -0.13943 0.00000 -0.67537 + 30 3S 0.00395 0.02836 -0.01345 0.00000 -1.73056 + 31 4PX 0.00000 0.00000 0.00000 0.01312 0.00000 + 32 4PY -0.01682 -0.00871 0.01058 0.00000 -0.00646 + 33 4PZ 0.01566 0.01577 -0.00132 0.00000 0.00554 + 34 5PX 0.00000 0.00000 0.00000 -0.00298 0.00000 + 35 5PY 0.00568 0.01495 0.00799 0.00000 0.16880 + 36 5PZ -0.00466 -0.01566 -0.00790 0.00000 -0.11049 + 37 3 H 1S 0.20726 -0.31187 -0.19390 0.00000 0.00406 + 38 2S 0.02347 -0.07666 -0.13943 0.00000 -0.67537 + 39 3S 0.00395 -0.02836 -0.01345 0.00000 -1.73056 + 40 4PX 0.00000 0.00000 0.00000 0.01312 0.00000 + 41 4PY 0.01682 -0.00871 -0.01058 0.00000 0.00646 + 42 4PZ 0.01566 -0.01577 -0.00132 0.00000 0.00554 + 43 5PX 0.00000 0.00000 0.00000 -0.00298 0.00000 + 44 5PY -0.00568 0.01495 -0.00799 0.00000 -0.16880 + 45 5PZ -0.00466 0.01566 -0.00790 0.00000 -0.11049 + 11 12 13 14 15 + (B2)--V (B2)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 0.06995 0.09876 0.09934 0.10276 0.16565 + 1 1 P 1S 0.00000 0.00000 -0.00805 0.00000 -0.02584 + 2 2S 0.00000 0.00000 0.03892 0.00000 0.06097 + 3 3S 0.00000 0.00000 -0.04848 0.00000 -0.26645 + 4 4S 0.00000 0.00000 -0.00698 0.00000 1.29021 + 5 5S 0.00000 0.00000 -0.34890 0.00000 7.38135 + 6 6PX 0.00000 0.00000 0.00000 0.06604 0.00000 + 7 6PY 0.04381 0.03437 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.04357 0.00000 -0.03015 + 9 7PX 0.00000 0.00000 0.00000 -0.11770 0.00000 + 10 7PY -0.10498 -0.08222 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.08043 0.00000 0.10483 + 12 8PX 0.00000 0.00000 0.00000 -0.51434 0.00000 + 13 8PY -0.30098 -0.49688 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.38426 0.00000 -1.87439 + 15 9PX 0.00000 0.00000 0.00000 1.26099 0.00000 + 16 9PY -1.20031 -2.48930 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 1.42977 0.00000 -1.75738 + 18 10D 0 0.00000 0.00000 0.02628 0.00000 -0.00400 + 19 10D+1 0.00000 0.00000 0.00000 0.01221 0.00000 + 20 10D-1 0.00300 -0.09048 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.02769 0.00000 -0.00295 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.11085 0.00000 0.37892 + 24 11D+1 0.00000 0.00000 0.00000 -0.06293 0.00000 + 25 11D-1 0.08683 0.26217 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.04180 0.00000 -0.36581 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.01181 0.09645 0.03919 0.00000 0.03479 + 29 2S 0.12081 0.97359 0.16208 0.00000 -2.46955 + 30 3S 3.37591 2.53574 0.18692 0.00000 -2.45656 + 31 4PX 0.00000 0.00000 0.00000 0.00562 0.00000 + 32 4PY 0.00940 -0.00685 -0.00256 0.00000 0.01043 + 33 4PZ -0.00928 -0.00491 0.01058 0.00000 -0.00619 + 34 5PX 0.00000 0.00000 0.00000 -0.07301 0.00000 + 35 5PY -0.10708 -0.04001 0.02457 0.00000 0.63806 + 36 5PZ 0.08671 0.10830 -0.14208 0.00000 -0.41497 + 37 3 H 1S 0.01181 -0.09645 0.03919 0.00000 0.03479 + 38 2S -0.12081 -0.97359 0.16208 0.00000 -2.46955 + 39 3S -3.37591 -2.53574 0.18692 0.00000 -2.45656 + 40 4PX 0.00000 0.00000 0.00000 0.00562 0.00000 + 41 4PY 0.00940 -0.00685 0.00256 0.00000 -0.01043 + 42 4PZ 0.00928 0.00491 0.01058 0.00000 -0.00619 + 43 5PX 0.00000 0.00000 0.00000 -0.07301 0.00000 + 44 5PY -0.10708 -0.04001 -0.02457 0.00000 -0.63806 + 45 5PZ -0.08671 -0.10830 -0.14208 0.00000 -0.41497 + 16 17 18 19 20 + (B2)--V (A1)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 0.20293 0.20458 0.26016 0.26240 0.26406 + 1 1 P 1S 0.00000 0.01456 -0.00176 0.00000 0.00000 + 2 2S 0.00000 -0.04733 0.00989 0.00000 0.00000 + 3 3S 0.00000 0.13130 -0.00796 0.00000 0.00000 + 4 4S 0.00000 -0.23777 0.04557 0.00000 0.00000 + 5 5S 0.00000 0.52637 -0.06846 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01627 + 7 6PY -0.13999 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.09360 -0.02650 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.03681 + 10 7PY 0.30375 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.19377 0.05316 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.23557 + 13 8PY -0.39169 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 -0.43844 0.30740 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.04593 + 16 9PY -2.30587 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.01272 0.07562 0.00000 0.00000 + 18 10D 0 0.00000 -0.01903 0.09195 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.08982 + 20 10D-1 0.09674 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.09511 0.03083 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.09019 0.00000 + 23 11D 0 0.00000 -0.16104 0.50538 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.74640 + 25 11D-1 0.88510 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.45685 0.12813 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.74142 0.00000 + 28 2 H 1S -0.16738 -0.13065 0.00584 0.00000 0.00000 + 29 2S 1.12016 -0.43201 0.09971 0.00000 0.00000 + 30 3S 3.03301 0.08831 -0.03009 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00295 -0.00144 + 32 4PY 0.00688 0.00177 -0.00199 0.00000 0.00000 + 33 4PZ -0.00035 -0.00854 -0.00169 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.21483 -0.21826 + 35 5PY -0.35959 -0.23139 -0.17303 0.00000 0.00000 + 36 5PZ 0.50906 0.12719 -0.27676 0.00000 0.00000 + 37 3 H 1S 0.16738 -0.13065 0.00584 0.00000 0.00000 + 38 2S -1.12016 -0.43201 0.09971 0.00000 0.00000 + 39 3S -3.03301 0.08831 -0.03009 0.00000 0.00000 + 40 4PX 0.00000 0.00000 0.00000 -0.00295 -0.00144 + 41 4PY 0.00688 -0.00177 0.00199 0.00000 0.00000 + 42 4PZ 0.00035 -0.00854 -0.00169 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 -0.21483 -0.21826 + 44 5PY -0.35959 0.23139 0.17303 0.00000 0.00000 + 45 5PZ -0.50906 0.12719 -0.27676 0.00000 0.00000 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V (A1)--V (A2)--V + Eigenvalues -- 0.39442 0.39969 0.47400 0.47859 0.47975 + 1 1 P 1S 0.00695 0.00000 0.00000 -0.00377 0.00000 + 2 2S -0.12320 0.00000 0.00000 -0.04809 0.00000 + 3 3S -0.10948 0.00000 0.00000 -0.13940 0.00000 + 4 4S 2.14987 0.00000 0.00000 1.39113 0.00000 + 5 5S 4.83763 0.00000 0.00000 1.71663 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.07295 -0.02459 0.00000 0.00000 + 8 6PZ 0.07738 0.00000 0.00000 0.05238 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.14251 0.08124 0.00000 0.00000 + 11 7PZ -0.16247 0.00000 0.00000 -0.12382 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -3.04205 -0.34840 0.00000 0.00000 + 14 8PZ -2.23315 0.00000 0.00000 -2.09522 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.97583 0.14338 0.00000 0.00000 + 17 9PZ -1.41884 0.00000 0.00000 -0.79625 0.00000 + 18 10D 0 0.03775 0.00000 0.00000 0.01348 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.11506 -0.04696 0.00000 0.00000 + 21 10D+2 -0.05443 0.00000 0.00000 -0.06813 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02042 + 23 11D 0 0.70766 0.00000 0.00000 2.11952 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 2.31715 0.81250 0.00000 0.00000 + 26 11D+2 -1.34625 0.00000 0.00000 0.85335 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 1.43840 + 28 2 H 1S 0.00216 -0.12717 0.09342 0.10520 0.00000 + 29 2S -3.50958 4.38752 1.34541 -1.55782 0.00000 + 30 3S -1.08978 0.06290 0.10983 -0.40528 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.02756 + 32 4PY 0.00863 -0.01133 0.02538 -0.01101 0.00000 + 33 4PZ -0.00744 0.00483 0.01794 -0.02245 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 -1.43284 + 35 5PY 0.15055 -0.02051 -1.23482 1.33497 0.00000 + 36 5PZ -0.08773 0.44822 -0.63375 1.02810 0.00000 + 37 3 H 1S 0.00216 0.12717 -0.09342 0.10520 0.00000 + 38 2S -3.50958 -4.38752 -1.34541 -1.55782 0.00000 + 39 3S -1.08978 -0.06290 -0.10983 -0.40528 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 -0.02756 + 41 4PY -0.00863 -0.01133 0.02538 0.01101 0.00000 + 42 4PZ -0.00744 -0.00483 -0.01794 -0.02245 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 1.43284 + 44 5PY -0.15055 -0.02051 -1.23482 -1.33497 0.00000 + 45 5PZ -0.08773 -0.44822 0.63375 1.02810 0.00000 + 26 27 28 29 30 + (B1)--V (A1)--V (B2)--V (B1)--V (A1)--V + Eigenvalues -- 0.48609 0.54361 0.57175 0.71265 0.76126 + 1 1 P 1S 0.00000 0.03053 0.00000 0.00000 -0.01292 + 2 2S 0.00000 -0.35015 0.00000 0.00000 -0.01131 + 3 3S 0.00000 -0.13224 0.00000 0.00000 -0.23352 + 4 4S 0.00000 12.52343 0.00000 0.00000 -1.77470 + 5 5S 0.00000 5.69851 0.00000 0.00000 -2.03203 + 6 6PX 0.06805 0.00000 0.00000 0.30066 0.00000 + 7 6PY 0.00000 0.00000 0.07369 0.00000 0.00000 + 8 6PZ 0.00000 -0.01201 0.00000 0.00000 0.21198 + 9 7PX -0.17871 0.00000 0.00000 -1.36801 0.00000 + 10 7PY 0.00000 0.00000 -0.08191 0.00000 0.00000 + 11 7PZ 0.00000 0.13309 0.00000 0.00000 -0.87913 + 12 8PX -1.48935 0.00000 0.00000 2.16408 0.00000 + 13 8PY 0.00000 0.00000 -11.40344 0.00000 0.00000 + 14 8PZ 0.00000 -7.76833 0.00000 0.00000 2.32874 + 15 9PX -0.40725 0.00000 0.00000 -0.47420 0.00000 + 16 9PY 0.00000 0.00000 -1.35333 0.00000 0.00000 + 17 9PZ 0.00000 -0.75524 0.00000 0.00000 0.20232 + 18 10D 0 0.00000 -0.02543 0.00000 0.00000 -0.21818 + 19 10D+1 -0.00739 0.00000 0.00000 0.04013 0.00000 + 20 10D-1 0.00000 0.00000 -0.18937 0.00000 0.00000 + 21 10D+2 0.00000 0.04907 0.00000 0.00000 0.66602 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 1.14044 0.00000 0.00000 -0.08952 + 24 11D+1 1.52800 0.00000 0.00000 -0.51022 0.00000 + 25 11D-1 0.00000 0.00000 4.98970 0.00000 0.00000 + 26 11D+2 0.00000 -1.35744 0.00000 0.00000 -0.17027 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.16558 0.26382 0.00000 -0.44264 + 29 2S 0.00000 -8.69140 12.88563 0.00000 2.35279 + 30 3S 0.00000 -1.42666 1.63129 0.00000 0.35386 + 31 4PX -0.03433 0.00000 0.00000 -0.03201 0.00000 + 32 4PY 0.00000 -0.01250 0.01939 0.00000 -0.07955 + 33 4PZ 0.00000 0.02152 -0.03038 0.00000 0.01983 + 34 5PX 1.60671 0.00000 0.00000 -0.53350 0.00000 + 35 5PY 0.00000 2.74675 -2.81400 0.00000 -0.38995 + 36 5PZ 0.00000 -2.23111 3.60582 0.00000 0.30477 + 37 3 H 1S 0.00000 -0.16558 -0.26382 0.00000 -0.44264 + 38 2S 0.00000 -8.69140 -12.88563 0.00000 2.35279 + 39 3S 0.00000 -1.42666 -1.63129 0.00000 0.35386 + 40 4PX -0.03433 0.00000 0.00000 -0.03201 0.00000 + 41 4PY 0.00000 0.01250 0.01939 0.00000 0.07955 + 42 4PZ 0.00000 0.02152 0.03038 0.00000 0.01983 + 43 5PX 1.60671 0.00000 0.00000 -0.53350 0.00000 + 44 5PY 0.00000 -2.74675 -2.81400 0.00000 0.38995 + 45 5PZ 0.00000 -2.23111 -3.60582 0.00000 0.30477 + 31 32 33 34 35 + (A1)--V (B2)--V (A2)--V (A1)--V (B1)--V + Eigenvalues -- 0.80491 0.82017 0.86523 0.87247 0.87834 + 1 1 P 1S -0.00109 0.00000 0.00000 -0.00193 0.00000 + 2 2S -0.01572 0.00000 0.00000 -0.01666 0.00000 + 3 3S -0.03832 0.00000 0.00000 -0.05653 0.00000 + 4 4S 4.12073 0.00000 0.00000 1.11174 0.00000 + 5 5S 0.64017 0.00000 0.00000 0.00414 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01814 + 7 6PY 0.00000 0.27648 0.00000 0.00000 0.00000 + 8 6PZ 0.20166 0.00000 0.00000 0.00872 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.06342 + 10 7PY 0.00000 -1.38898 0.00000 0.00000 0.00000 + 11 7PZ -1.06514 0.00000 0.00000 -0.09658 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.01642 + 13 8PY 0.00000 2.60641 0.00000 0.00000 0.00000 + 14 8PZ 0.12594 0.00000 0.00000 -0.10545 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.01378 + 16 9PY 0.00000 -0.62187 0.00000 0.00000 0.00000 + 17 9PZ -0.29223 0.00000 0.00000 0.01338 0.00000 + 18 10D 0 0.00474 0.00000 0.00000 1.08404 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 1.17026 + 20 10D-1 0.00000 0.05298 0.00000 0.00000 0.00000 + 21 10D+2 -0.37882 0.00000 0.00000 0.35521 0.00000 + 22 10D-2 0.00000 0.00000 1.16656 0.00000 0.00000 + 23 11D 0 -0.83277 0.00000 0.00000 -0.94758 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.78093 + 25 11D-1 0.00000 -0.99548 0.00000 0.00000 0.00000 + 26 11D+2 -0.15686 0.00000 0.00000 -0.36980 0.00000 + 27 11D-2 0.00000 0.00000 -0.75304 0.00000 0.00000 + 28 2 H 1S 0.47764 -0.25192 0.00000 0.11060 0.00000 + 29 2S -2.34961 -0.75949 0.00000 -0.58609 0.00000 + 30 3S -0.23374 0.85404 0.00000 0.00212 0.00000 + 31 4PX 0.00000 0.00000 0.07940 0.00000 -0.07204 + 32 4PY -0.01357 0.04873 0.00000 -0.06170 0.00000 + 33 4PZ 0.03841 -0.06452 0.00000 -0.07517 0.00000 + 34 5PX 0.00000 0.00000 -0.00161 0.00000 -0.03076 + 35 5PY 0.53292 -0.78928 0.00000 0.10534 0.00000 + 36 5PZ -1.54191 0.02182 0.00000 -0.37882 0.00000 + 37 3 H 1S 0.47764 0.25192 0.00000 0.11060 0.00000 + 38 2S -2.34961 0.75949 0.00000 -0.58609 0.00000 + 39 3S -0.23374 -0.85404 0.00000 0.00212 0.00000 + 40 4PX 0.00000 0.00000 -0.07940 0.00000 -0.07204 + 41 4PY 0.01357 0.04873 0.00000 0.06170 0.00000 + 42 4PZ 0.03841 0.06452 0.00000 -0.07517 0.00000 + 43 5PX 0.00000 0.00000 0.00161 0.00000 -0.03076 + 44 5PY -0.53292 -0.78928 0.00000 -0.10534 0.00000 + 45 5PZ -1.54191 -0.02182 0.00000 -0.37882 0.00000 + 36 37 38 39 40 + (B2)--V (A1)--V (B2)--V (A1)--V (B2)--V + Eigenvalues -- 0.99736 1.08062 1.24575 1.29837 1.79835 + 1 1 P 1S 0.00000 -0.06377 0.00000 -0.13346 0.00000 + 2 2S 0.00000 -0.38860 0.00000 -1.03847 0.00000 + 3 3S 0.00000 -1.65801 0.00000 -3.88226 0.00000 + 4 4S 0.00000 9.74623 0.00000 20.93562 0.00000 + 5 5S 0.00000 3.46771 0.00000 2.20965 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY -0.10101 0.00000 -0.06148 0.00000 0.00383 + 8 6PZ 0.00000 -0.08809 0.00000 0.01461 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.46669 0.00000 0.19786 0.00000 0.04351 + 11 7PZ 0.00000 0.36905 0.00000 0.06147 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY -14.29482 0.00000 -1.46087 0.00000 -0.92610 + 14 8PZ 0.00000 -4.95005 0.00000 -9.59245 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY -0.19194 0.00000 -0.37261 0.00000 0.13165 + 17 9PZ 0.00000 -0.87153 0.00000 -0.29673 0.00000 + 18 10D 0 0.00000 -0.32249 0.00000 0.23017 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.99702 0.00000 -1.03823 0.00000 -0.08950 + 21 10D+2 0.00000 0.68695 0.00000 -0.68985 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.77243 0.00000 1.38742 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 4.43365 0.00000 1.04648 0.00000 0.47778 + 26 11D+2 0.00000 -1.40775 0.00000 -1.29771 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.56742 0.77087 -0.95876 -0.45682 -0.04637 + 29 2S 16.98031 -6.72290 2.82198 -10.70921 1.40368 + 30 3S -0.04554 -0.67843 0.01296 -0.33192 -0.02321 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.04511 0.09616 -0.04625 0.03310 0.67871 + 33 4PZ 0.07285 -0.05972 0.10238 -0.09766 0.45463 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -4.29900 1.31930 -0.50880 3.13974 -0.82192 + 36 5PZ 4.32019 -1.23359 0.26388 -2.38223 -0.06025 + 37 3 H 1S 0.56742 0.77087 0.95876 -0.45682 0.04637 + 38 2S -16.98031 -6.72290 -2.82198 -10.70921 -1.40368 + 39 3S 0.04554 -0.67843 -0.01296 -0.33192 0.02321 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.04511 -0.09616 -0.04625 -0.03310 0.67871 + 42 4PZ -0.07285 -0.05972 -0.10238 -0.09766 -0.45463 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -4.29900 -1.31930 -0.50880 -3.13974 -0.82192 + 45 5PZ -4.32019 -1.23359 -0.26388 -2.38223 0.06025 + 41 42 43 44 45 + (A2)--V (B1)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.87319 1.91960 2.00017 2.29464 2.32167 + 1 1 P 1S 0.00000 0.00000 -0.02827 0.03560 0.00000 + 2 2S 0.00000 0.00000 -0.13255 -0.07717 0.00000 + 3 3S 0.00000 0.00000 -0.69332 0.49552 0.00000 + 4 4S 0.00000 0.00000 3.22046 -0.07175 0.00000 + 5 5S 0.00000 0.00000 0.40983 -0.24466 0.00000 + 6 6PX 0.00000 0.05110 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.18884 + 8 6PZ 0.00000 0.00000 -0.00923 0.15985 0.00000 + 9 7PX 0.00000 -0.19018 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.96483 + 11 7PZ 0.00000 0.00000 0.12195 -0.80147 0.00000 + 12 8PX 0.00000 0.50066 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -1.17528 + 14 8PZ 0.00000 0.00000 -1.23206 0.16282 0.00000 + 15 9PX 0.00000 0.16672 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.39024 + 17 9PZ 0.00000 0.00000 0.09865 0.01491 0.00000 + 18 10D 0 0.00000 0.00000 0.43422 0.39249 0.00000 + 19 10D+1 0.00000 0.39775 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.09148 + 21 10D+2 0.00000 0.00000 0.32275 -0.37356 0.00000 + 22 10D-2 -0.41265 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.26526 -0.13762 0.00000 + 24 11D+1 0.00000 -0.44266 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.71968 + 26 11D+2 0.00000 0.00000 -0.52906 0.02505 0.00000 + 27 11D-2 0.45713 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 0.00778 -0.37966 -0.56751 + 29 2S 0.00000 0.00000 -1.64419 -0.01338 1.32770 + 30 3S 0.00000 0.00000 -0.08248 0.14095 0.56498 + 31 4PX 0.83799 0.84484 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 0.37177 0.90003 0.63107 + 33 4PZ 0.00000 0.00000 0.78529 -0.44845 -0.86252 + 34 5PX -0.65061 -0.65324 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.13385 -0.31382 -0.35562 + 36 5PZ 0.00000 0.00000 -0.87465 0.09144 0.53720 + 37 3 H 1S 0.00000 0.00000 0.00778 -0.37966 0.56751 + 38 2S 0.00000 0.00000 -1.64419 -0.01338 -1.32770 + 39 3S 0.00000 0.00000 -0.08248 0.14095 -0.56498 + 40 4PX -0.83799 0.84484 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00000 -0.37177 -0.90003 0.63107 + 42 4PZ 0.00000 0.00000 0.78529 -0.44845 0.86252 + 43 5PX 0.65061 -0.65324 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 -0.13385 0.31382 -0.35562 + 45 5PZ 0.00000 0.00000 -0.87465 0.09144 -0.53720 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08005 + 2 2S -0.30302 1.15000 + 3 3S 0.02449 -0.09088 0.24169 + 4 4S 0.05313 -0.21841 0.26503 0.33069 + 5 5S 0.00261 -0.01116 0.01580 0.02778 0.00463 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00328 0.01253 -0.02579 -0.05433 -0.01177 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00842 -0.03369 0.06031 0.13479 0.02835 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00168 -0.00233 0.05611 0.11010 0.02184 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00059 -0.00211 0.00526 0.00839 0.00128 + 18 10D 0 -0.00021 0.00087 -0.00185 -0.00652 -0.00174 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00007 0.00020 -0.00004 0.00599 0.00218 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00070 -0.00337 -0.00115 -0.00311 -0.00087 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00089 0.00430 0.00100 0.00223 0.00063 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328 + 29 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957 + 30 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00081 0.00323 -0.00468 -0.00241 0.00073 + 33 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00232 -0.01061 0.00400 0.00607 0.00056 + 36 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055 + 37 3 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328 + 38 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957 + 39 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00081 -0.00323 0.00468 0.00241 -0.00073 + 42 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00232 0.01061 -0.00400 -0.00607 -0.00056 + 45 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055 + 6 7 8 9 10 + 6 6PX 1.04403 + 7 6PY 0.00000 1.01818 + 8 6PZ 0.00000 0.00000 1.02754 + 9 7PX -0.10934 0.00000 0.00000 0.29452 + 10 7PY 0.00000 -0.04393 0.00000 0.00000 0.13221 + 11 7PZ 0.00000 0.00000 -0.06590 0.00000 0.00000 + 12 8PX -0.13477 0.00000 0.00000 0.30285 0.00000 + 13 8PY 0.00000 -0.05717 0.00000 0.00000 0.10755 + 14 8PZ 0.00000 0.00000 -0.06784 0.00000 0.00000 + 15 9PX -0.01106 0.00000 0.00000 0.02731 0.00000 + 16 9PY 0.00000 0.00303 0.00000 0.00000 -0.00450 + 17 9PZ 0.00000 0.00000 -0.00335 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00468 0.00000 0.00000 + 19 10D+1 0.00333 0.00000 0.00000 -0.00878 0.00000 + 20 10D-1 0.00000 0.01567 0.00000 0.00000 -0.03508 + 21 10D+2 0.00000 0.00000 -0.00682 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00391 0.00000 0.00000 + 24 11D+1 0.00558 0.00000 0.00000 -0.01122 0.00000 + 25 11D-1 0.00000 0.00980 0.00000 0.00000 -0.01653 + 26 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.05350 0.04661 0.00000 0.11325 + 29 2S 0.00000 -0.00945 0.02545 0.00000 0.02791 + 30 3S 0.00000 -0.00597 0.00266 0.00000 0.01028 + 31 4PX -0.00322 0.00000 0.00000 0.00711 0.00000 + 32 4PY 0.00000 0.00142 -0.00276 0.00000 -0.00316 + 33 4PZ 0.00000 -0.00269 0.00075 0.00000 0.00573 + 34 5PX 0.00126 0.00000 0.00000 -0.00161 0.00000 + 35 5PY 0.00000 -0.00252 -0.00080 0.00000 0.00543 + 36 5PZ 0.00000 0.00325 0.00169 0.00000 -0.00568 + 37 3 H 1S 0.00000 0.05350 0.04661 0.00000 -0.11325 + 38 2S 0.00000 0.00945 0.02545 0.00000 -0.02791 + 39 3S 0.00000 0.00597 0.00266 0.00000 -0.01028 + 40 4PX -0.00322 0.00000 0.00000 0.00711 0.00000 + 41 4PY 0.00000 0.00142 0.00276 0.00000 -0.00316 + 42 4PZ 0.00000 0.00269 0.00075 0.00000 -0.00573 + 43 5PX 0.00126 0.00000 0.00000 -0.00161 0.00000 + 44 5PY 0.00000 -0.00252 0.00080 0.00000 0.00543 + 45 5PZ 0.00000 -0.00325 0.00169 0.00000 0.00568 + 11 12 13 14 15 + 11 7PZ 0.18136 + 12 8PX 0.00000 0.31191 + 13 8PY 0.00000 0.00000 0.08796 + 14 8PZ 0.13829 0.00000 0.00000 0.10686 + 15 9PX 0.00000 0.02810 0.00000 0.00000 0.00253 + 16 9PY 0.00000 0.00000 -0.00369 0.00000 0.00000 + 17 9PZ 0.00772 0.00000 0.00000 0.00603 0.00000 + 18 10D 0 -0.01147 0.00000 0.00000 -0.00868 0.00000 + 19 10D+1 0.00000 -0.00903 0.00000 0.00000 -0.00081 + 20 10D-1 0.00000 0.00000 -0.02862 0.00000 0.00000 + 21 10D+2 0.01487 0.00000 0.00000 0.01117 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00579 0.00000 0.00000 -0.00451 0.00000 + 24 11D+1 0.00000 -0.01157 0.00000 0.00000 -0.00104 + 25 11D-1 0.00000 0.00000 -0.01354 0.00000 0.00000 + 26 11D+2 0.00422 0.00000 0.00000 0.00333 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.09916 0.00000 0.09247 -0.07276 0.00000 + 29 2S -0.06020 0.00000 0.02271 -0.04529 0.00000 + 30 3S -0.00595 0.00000 0.00842 -0.00453 0.00000 + 31 4PX 0.00000 0.00733 0.00000 0.00000 0.00066 + 32 4PY 0.00590 0.00000 -0.00258 0.00426 0.00000 + 33 4PZ -0.00195 0.00000 0.00468 -0.00122 0.00000 + 34 5PX 0.00000 -0.00167 0.00000 0.00000 -0.00015 + 35 5PY 0.00284 0.00000 0.00443 0.00209 0.00000 + 36 5PZ -0.00288 0.00000 -0.00465 -0.00215 0.00000 + 37 3 H 1S -0.09916 0.00000 -0.09247 -0.07276 0.00000 + 38 2S -0.06020 0.00000 -0.02271 -0.04529 0.00000 + 39 3S -0.00595 0.00000 -0.00842 -0.00453 0.00000 + 40 4PX 0.00000 0.00733 0.00000 0.00000 0.00066 + 41 4PY -0.00590 0.00000 -0.00258 -0.00426 0.00000 + 42 4PZ -0.00195 0.00000 -0.00468 -0.00122 0.00000 + 43 5PX 0.00000 -0.00167 0.00000 0.00000 -0.00015 + 44 5PY -0.00284 0.00000 0.00443 -0.00209 0.00000 + 45 5PZ -0.00288 0.00000 0.00465 -0.00215 0.00000 + 16 17 18 19 20 + 16 9PY 0.00016 + 17 9PZ 0.00000 0.00036 + 18 10D 0 0.00000 -0.00046 0.00074 + 19 10D+1 0.00000 0.00000 0.00000 0.00026 + 20 10D-1 0.00120 0.00000 0.00000 0.00000 0.00932 + 21 10D+2 0.00000 0.00057 -0.00099 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00024 0.00038 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00033 0.00000 + 25 11D-1 0.00057 0.00000 0.00000 0.00000 0.00440 + 26 11D+2 0.00000 0.00018 -0.00027 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00388 -0.00331 0.00696 0.00000 -0.03011 + 29 2S -0.00095 -0.00258 0.00378 0.00000 -0.00740 + 30 3S -0.00035 -0.00025 0.00038 0.00000 -0.00274 + 31 4PX 0.00000 0.00000 0.00000 -0.00021 0.00000 + 32 4PY 0.00011 0.00017 -0.00043 0.00000 0.00084 + 33 4PZ -0.00020 0.00000 0.00019 0.00000 -0.00152 + 34 5PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 35 5PY -0.00019 0.00016 -0.00015 0.00000 -0.00144 + 36 5PZ 0.00020 -0.00015 0.00016 0.00000 0.00151 + 37 3 H 1S 0.00388 -0.00331 0.00696 0.00000 0.03011 + 38 2S 0.00095 -0.00258 0.00378 0.00000 0.00740 + 39 3S 0.00035 -0.00025 0.00038 0.00000 0.00274 + 40 4PX 0.00000 0.00000 0.00000 -0.00021 0.00000 + 41 4PY 0.00011 -0.00017 0.00043 0.00000 0.00084 + 42 4PZ 0.00020 0.00000 0.00019 0.00000 0.00152 + 43 5PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 44 5PY -0.00019 -0.00016 0.00015 0.00000 -0.00144 + 45 5PZ -0.00020 -0.00015 0.00016 0.00000 -0.00151 + 21 22 23 24 25 + 21 10D+2 0.00133 + 22 10D-2 0.00000 0.00000 + 23 11D 0 -0.00050 0.00000 0.00021 + 24 11D+1 0.00000 0.00000 0.00000 0.00043 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00208 + 26 11D+2 0.00036 0.00000 -0.00016 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00987 0.00000 0.00351 0.00000 -0.01423 + 29 2S -0.00487 0.00000 0.00180 0.00000 -0.00349 + 30 3S -0.00050 0.00000 0.00019 0.00000 -0.00130 + 31 4PX 0.00000 0.00000 0.00000 -0.00027 0.00000 + 32 4PY 0.00064 0.00000 -0.00022 0.00000 0.00040 + 33 4PZ -0.00032 0.00000 0.00009 0.00000 -0.00072 + 34 5PX 0.00000 0.00000 0.00000 0.00006 0.00000 + 35 5PY 0.00015 0.00000 -0.00005 0.00000 -0.00068 + 36 5PZ -0.00017 0.00000 0.00006 0.00000 0.00072 + 37 3 H 1S -0.00987 0.00000 0.00351 0.00000 0.01423 + 38 2S -0.00487 0.00000 0.00180 0.00000 0.00349 + 39 3S -0.00050 0.00000 0.00019 0.00000 0.00130 + 40 4PX 0.00000 0.00000 0.00000 -0.00027 0.00000 + 41 4PY -0.00064 0.00000 0.00022 0.00000 0.00040 + 42 4PZ -0.00032 0.00000 0.00009 0.00000 0.00072 + 43 5PX 0.00000 0.00000 0.00000 0.00006 0.00000 + 44 5PY -0.00015 0.00000 0.00005 0.00000 -0.00068 + 45 5PZ -0.00017 0.00000 0.00006 0.00000 -0.00072 + 26 27 28 29 30 + 26 11D+2 0.00012 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S -0.00253 0.00000 0.17781 + 29 2S -0.00126 0.00000 0.05580 0.02677 + 30 3S -0.00014 0.00000 0.01227 0.00414 0.00100 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00016 0.00000 -0.00825 -0.00252 -0.00046 + 33 4PZ -0.00007 0.00000 0.00842 0.00174 0.00053 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00002 0.00000 0.00429 -0.00007 0.00034 + 36 5PZ -0.00003 0.00000 -0.00432 -0.00002 -0.00036 + 37 3 H 1S -0.00253 0.00000 -0.01671 0.00798 -0.00542 + 38 2S -0.00126 0.00000 0.00798 0.01499 -0.00020 + 39 3S -0.00014 0.00000 -0.00542 -0.00020 -0.00061 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00016 0.00000 0.00282 0.00119 -0.00004 + 42 4PZ -0.00007 0.00000 -0.00142 -0.00067 -0.00037 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00002 0.00000 0.00503 0.00236 0.00051 + 45 5PZ -0.00003 0.00000 0.00545 0.00238 0.00053 + 31 32 33 34 35 + 31 4PX 0.00017 + 32 4PY 0.00000 0.00047 + 33 4PZ 0.00000 -0.00041 0.00050 + 34 5PX -0.00004 0.00000 0.00000 0.00001 + 35 5PY 0.00000 -0.00014 0.00032 0.00000 0.00038 + 36 5PZ 0.00000 0.00013 -0.00031 0.00000 -0.00037 + 37 3 H 1S 0.00000 -0.00282 -0.00142 0.00000 -0.00503 + 38 2S 0.00000 -0.00119 -0.00067 0.00000 -0.00236 + 39 3S 0.00000 0.00004 -0.00037 0.00000 -0.00051 + 40 4PX 0.00017 0.00000 0.00000 -0.00004 0.00000 + 41 4PY 0.00000 -0.00032 0.00014 0.00000 -0.00012 + 42 4PZ 0.00000 -0.00014 0.00000 0.00000 -0.00015 + 43 5PX -0.00004 0.00000 0.00000 0.00001 0.00000 + 44 5PY 0.00000 -0.00012 0.00015 0.00000 0.00006 + 45 5PZ 0.00000 -0.00014 0.00018 0.00000 0.00009 + 36 37 38 39 40 + 36 5PZ 0.00037 + 37 3 H 1S 0.00545 0.17781 + 38 2S 0.00238 0.05580 0.02677 + 39 3S 0.00053 0.01227 0.00414 0.00100 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00017 + 41 4PY 0.00014 0.00825 0.00252 0.00046 0.00000 + 42 4PZ 0.00018 0.00842 0.00174 0.00053 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004 + 44 5PY -0.00009 -0.00429 0.00007 -0.00034 0.00000 + 45 5PZ -0.00012 -0.00432 -0.00002 -0.00036 0.00000 + 41 42 43 44 45 + 41 4PY 0.00047 + 42 4PZ 0.00041 0.00050 + 43 5PX 0.00000 0.00000 0.00001 + 44 5PY -0.00014 -0.00032 0.00000 0.00038 + 45 5PZ -0.00013 -0.00031 0.00000 0.00037 0.00037 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08005 + 2 2S -0.30302 1.15000 + 3 3S 0.02449 -0.09088 0.24169 + 4 4S 0.05313 -0.21841 0.26503 0.33069 + 5 5S 0.00261 -0.01116 0.01580 0.02778 0.00463 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00328 0.01253 -0.02579 -0.05433 -0.01177 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00842 -0.03369 0.06031 0.13479 0.02835 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00168 -0.00233 0.05611 0.11010 0.02184 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00059 -0.00211 0.00526 0.00839 0.00128 + 18 10D 0 -0.00021 0.00087 -0.00185 -0.00652 -0.00174 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00007 0.00020 -0.00004 0.00599 0.00218 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00070 -0.00337 -0.00115 -0.00311 -0.00087 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00089 0.00430 0.00100 0.00223 0.00063 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328 + 29 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957 + 30 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00081 0.00323 -0.00468 -0.00241 0.00073 + 33 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00232 -0.01061 0.00400 0.00607 0.00056 + 36 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055 + 37 3 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328 + 38 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957 + 39 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00081 -0.00323 0.00468 0.00241 -0.00073 + 42 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00232 0.01061 -0.00400 -0.00607 -0.00056 + 45 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055 + 6 7 8 9 10 + 6 6PX 0.98861 + 7 6PY 0.00000 1.01818 + 8 6PZ 0.00000 0.00000 1.02754 + 9 7PX 0.01833 0.00000 0.00000 0.00034 + 10 7PY 0.00000 -0.04393 0.00000 0.00000 0.13221 + 11 7PZ 0.00000 0.00000 -0.06590 0.00000 0.00000 + 12 8PX -0.00330 0.00000 0.00000 -0.00006 0.00000 + 13 8PY 0.00000 -0.05717 0.00000 0.00000 0.10755 + 14 8PZ 0.00000 0.00000 -0.06784 0.00000 0.00000 + 15 9PX 0.00079 0.00000 0.00000 0.00001 0.00000 + 16 9PY 0.00000 0.00303 0.00000 0.00000 -0.00450 + 17 9PZ 0.00000 0.00000 -0.00335 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00468 0.00000 0.00000 + 19 10D+1 -0.00047 0.00000 0.00000 -0.00001 0.00000 + 20 10D-1 0.00000 0.01567 0.00000 0.00000 -0.03508 + 21 10D+2 0.00000 0.00000 -0.00682 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00391 0.00000 0.00000 + 24 11D+1 0.00070 0.00000 0.00000 0.00001 0.00000 + 25 11D-1 0.00000 0.00980 0.00000 0.00000 -0.01653 + 26 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.05350 0.04661 0.00000 0.11325 + 29 2S 0.00000 -0.00945 0.02545 0.00000 0.02791 + 30 3S 0.00000 -0.00597 0.00266 0.00000 0.01028 + 31 4PX -0.00013 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00142 -0.00276 0.00000 -0.00316 + 33 4PZ 0.00000 -0.00269 0.00075 0.00000 0.00573 + 34 5PX 0.00056 0.00000 0.00000 0.00001 0.00000 + 35 5PY 0.00000 -0.00252 -0.00080 0.00000 0.00543 + 36 5PZ 0.00000 0.00325 0.00169 0.00000 -0.00568 + 37 3 H 1S 0.00000 0.05350 0.04661 0.00000 -0.11325 + 38 2S 0.00000 0.00945 0.02545 0.00000 -0.02791 + 39 3S 0.00000 0.00597 0.00266 0.00000 -0.01028 + 40 4PX -0.00013 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00142 0.00276 0.00000 -0.00316 + 42 4PZ 0.00000 0.00269 0.00075 0.00000 -0.00573 + 43 5PX 0.00056 0.00000 0.00000 0.00001 0.00000 + 44 5PY 0.00000 -0.00252 0.00080 0.00000 0.00543 + 45 5PZ 0.00000 -0.00325 0.00169 0.00000 0.00568 + 11 12 13 14 15 + 11 7PZ 0.18136 + 12 8PX 0.00000 0.00001 + 13 8PY 0.00000 0.00000 0.08796 + 14 8PZ 0.13829 0.00000 0.00000 0.10686 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00369 0.00000 0.00000 + 17 9PZ 0.00772 0.00000 0.00000 0.00603 0.00000 + 18 10D 0 -0.01147 0.00000 0.00000 -0.00868 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 -0.02862 0.00000 0.00000 + 21 10D+2 0.01487 0.00000 0.00000 0.01117 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00579 0.00000 0.00000 -0.00451 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.01354 0.00000 0.00000 + 26 11D+2 0.00422 0.00000 0.00000 0.00333 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.09916 0.00000 0.09247 -0.07276 0.00000 + 29 2S -0.06020 0.00000 0.02271 -0.04529 0.00000 + 30 3S -0.00595 0.00000 0.00842 -0.00453 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00590 0.00000 -0.00258 0.00426 0.00000 + 33 4PZ -0.00195 0.00000 0.00468 -0.00122 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00284 0.00000 0.00443 0.00209 0.00000 + 36 5PZ -0.00288 0.00000 -0.00465 -0.00215 0.00000 + 37 3 H 1S -0.09916 0.00000 -0.09247 -0.07276 0.00000 + 38 2S -0.06020 0.00000 -0.02271 -0.04529 0.00000 + 39 3S -0.00595 0.00000 -0.00842 -0.00453 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00590 0.00000 -0.00258 -0.00426 0.00000 + 42 4PZ -0.00195 0.00000 -0.00468 -0.00122 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00284 0.00000 0.00443 -0.00209 0.00000 + 45 5PZ -0.00288 0.00000 0.00465 -0.00215 0.00000 + 16 17 18 19 20 + 16 9PY 0.00016 + 17 9PZ 0.00000 0.00036 + 18 10D 0 0.00000 -0.00046 0.00074 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00120 0.00000 0.00000 0.00000 0.00932 + 21 10D+2 0.00000 0.00057 -0.00099 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00024 0.00038 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00057 0.00000 0.00000 0.00000 0.00440 + 26 11D+2 0.00000 0.00018 -0.00027 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00388 -0.00331 0.00696 0.00000 -0.03011 + 29 2S -0.00095 -0.00258 0.00378 0.00000 -0.00740 + 30 3S -0.00035 -0.00025 0.00038 0.00000 -0.00274 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00011 0.00017 -0.00043 0.00000 0.00084 + 33 4PZ -0.00020 0.00000 0.00019 0.00000 -0.00152 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00019 0.00016 -0.00015 0.00000 -0.00144 + 36 5PZ 0.00020 -0.00015 0.00016 0.00000 0.00151 + 37 3 H 1S 0.00388 -0.00331 0.00696 0.00000 0.03011 + 38 2S 0.00095 -0.00258 0.00378 0.00000 0.00740 + 39 3S 0.00035 -0.00025 0.00038 0.00000 0.00274 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00011 -0.00017 0.00043 0.00000 0.00084 + 42 4PZ 0.00020 0.00000 0.00019 0.00000 0.00152 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00019 -0.00016 0.00015 0.00000 -0.00144 + 45 5PZ -0.00020 -0.00015 0.00016 0.00000 -0.00151 + 21 22 23 24 25 + 21 10D+2 0.00133 + 22 10D-2 0.00000 0.00000 + 23 11D 0 -0.00050 0.00000 0.00021 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00208 + 26 11D+2 0.00036 0.00000 -0.00016 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00987 0.00000 0.00351 0.00000 -0.01423 + 29 2S -0.00487 0.00000 0.00180 0.00000 -0.00349 + 30 3S -0.00050 0.00000 0.00019 0.00000 -0.00130 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00064 0.00000 -0.00022 0.00000 0.00040 + 33 4PZ -0.00032 0.00000 0.00009 0.00000 -0.00072 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00015 0.00000 -0.00005 0.00000 -0.00068 + 36 5PZ -0.00017 0.00000 0.00006 0.00000 0.00072 + 37 3 H 1S -0.00987 0.00000 0.00351 0.00000 0.01423 + 38 2S -0.00487 0.00000 0.00180 0.00000 0.00349 + 39 3S -0.00050 0.00000 0.00019 0.00000 0.00130 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00064 0.00000 0.00022 0.00000 0.00040 + 42 4PZ -0.00032 0.00000 0.00009 0.00000 0.00072 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00015 0.00000 0.00005 0.00000 -0.00068 + 45 5PZ -0.00017 0.00000 0.00006 0.00000 -0.00072 + 26 27 28 29 30 + 26 11D+2 0.00012 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S -0.00253 0.00000 0.17781 + 29 2S -0.00126 0.00000 0.05580 0.02677 + 30 3S -0.00014 0.00000 0.01227 0.00414 0.00100 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00016 0.00000 -0.00825 -0.00252 -0.00046 + 33 4PZ -0.00007 0.00000 0.00842 0.00174 0.00053 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00002 0.00000 0.00429 -0.00007 0.00034 + 36 5PZ -0.00003 0.00000 -0.00432 -0.00002 -0.00036 + 37 3 H 1S -0.00253 0.00000 -0.01671 0.00798 -0.00542 + 38 2S -0.00126 0.00000 0.00798 0.01499 -0.00020 + 39 3S -0.00014 0.00000 -0.00542 -0.00020 -0.00061 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00016 0.00000 0.00282 0.00119 -0.00004 + 42 4PZ -0.00007 0.00000 -0.00142 -0.00067 -0.00037 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00002 0.00000 0.00503 0.00236 0.00051 + 45 5PZ -0.00003 0.00000 0.00545 0.00238 0.00053 + 31 32 33 34 35 + 31 4PX 0.00000 + 32 4PY 0.00000 0.00047 + 33 4PZ 0.00000 -0.00041 0.00050 + 34 5PX 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 -0.00014 0.00032 0.00000 0.00038 + 36 5PZ 0.00000 0.00013 -0.00031 0.00000 -0.00037 + 37 3 H 1S 0.00000 -0.00282 -0.00142 0.00000 -0.00503 + 38 2S 0.00000 -0.00119 -0.00067 0.00000 -0.00236 + 39 3S 0.00000 0.00004 -0.00037 0.00000 -0.00051 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 -0.00032 0.00014 0.00000 -0.00012 + 42 4PZ 0.00000 -0.00014 0.00000 0.00000 -0.00015 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 -0.00012 0.00015 0.00000 0.00006 + 45 5PZ 0.00000 -0.00014 0.00018 0.00000 0.00009 + 36 37 38 39 40 + 36 5PZ 0.00037 + 37 3 H 1S 0.00545 0.17781 + 38 2S 0.00238 0.05580 0.02677 + 39 3S 0.00053 0.01227 0.00414 0.00100 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00014 0.00825 0.00252 0.00046 0.00000 + 42 4PZ 0.00018 0.00842 0.00174 0.00053 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00009 -0.00429 0.00007 -0.00034 0.00000 + 45 5PZ -0.00012 -0.00432 -0.00002 -0.00036 0.00000 + 41 42 43 44 45 + 41 4PY 0.00047 + 42 4PZ 0.00041 0.00050 + 43 5PX 0.00000 0.00000 0.00000 + 44 5PY -0.00014 -0.00032 0.00000 0.00038 + 45 5PZ -0.00013 -0.00031 0.00000 0.00037 0.00037 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16011 + 2 2S -0.16157 2.29999 + 3 3S -0.00188 -0.03221 0.48339 + 4 4S 0.00425 -0.12380 0.45082 0.66139 + 5 5S 0.00009 -0.00296 0.01655 0.04503 0.00926 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00005 -0.00175 0.02067 0.00226 -0.00760 + 29 2S -0.00031 0.01043 -0.01978 -0.06361 -0.01242 + 30 3S 0.00000 0.00012 -0.00105 -0.00464 -0.00158 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 -0.00023 0.00179 0.00063 -0.00006 + 33 4PZ 0.00001 -0.00029 0.00237 0.00147 -0.00001 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00011 0.00342 -0.00347 -0.00507 -0.00023 + 36 5PZ -0.00009 0.00273 -0.00305 -0.00449 -0.00022 + 37 3 H 1S 0.00005 -0.00175 0.02067 0.00226 -0.00760 + 38 2S -0.00031 0.01043 -0.01978 -0.06361 -0.01242 + 39 3S 0.00000 0.00012 -0.00105 -0.00464 -0.00158 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 -0.00023 0.00179 0.00063 -0.00006 + 42 4PZ 0.00001 -0.00029 0.00237 0.00147 -0.00001 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00011 0.00342 -0.00347 -0.00507 -0.00023 + 45 5PZ -0.00009 0.00273 -0.00305 -0.00449 -0.00022 + 6 7 8 9 10 + 6 6PX 2.03264 + 7 6PY 0.00000 2.03635 + 8 6PZ 0.00000 0.00000 2.05507 + 9 7PX -0.02872 0.00000 0.00000 0.29486 + 10 7PY 0.00000 -0.02772 0.00000 0.00000 0.26441 + 11 7PZ 0.00000 0.00000 -0.04158 0.00000 0.00000 + 12 8PX -0.01230 0.00000 0.00000 0.19413 0.00000 + 13 8PY 0.00000 -0.01019 0.00000 0.00000 0.13792 + 14 8PZ 0.00000 0.00000 -0.01209 0.00000 0.00000 + 15 9PX -0.00021 0.00000 0.00000 0.00580 0.00000 + 16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00191 + 17 9PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.00259 -0.00219 0.00000 0.05699 + 29 2S 0.00000 -0.00051 -0.00133 0.00000 0.01248 + 30 3S 0.00000 -0.00006 -0.00002 0.00000 0.00102 + 31 4PX -0.00003 0.00000 0.00000 0.00096 0.00000 + 32 4PY 0.00000 -0.00008 -0.00019 0.00000 0.00079 + 33 4PZ 0.00000 -0.00019 -0.00004 0.00000 0.00291 + 34 5PX 0.00008 0.00000 0.00000 -0.00054 0.00000 + 35 5PY 0.00000 0.00000 -0.00006 0.00000 0.00081 + 36 5PZ 0.00000 0.00026 0.00001 0.00000 -0.00289 + 37 3 H 1S 0.00000 -0.00259 -0.00219 0.00000 0.05699 + 38 2S 0.00000 -0.00051 -0.00133 0.00000 0.01248 + 39 3S 0.00000 -0.00006 -0.00002 0.00000 0.00102 + 40 4PX -0.00003 0.00000 0.00000 0.00096 0.00000 + 41 4PY 0.00000 -0.00008 -0.00019 0.00000 0.00079 + 42 4PZ 0.00000 -0.00019 -0.00004 0.00000 0.00291 + 43 5PX 0.00008 0.00000 0.00000 -0.00054 0.00000 + 44 5PY 0.00000 0.00000 -0.00006 0.00000 0.00081 + 45 5PZ 0.00000 0.00026 0.00001 0.00000 -0.00289 + 11 12 13 14 15 + 11 7PZ 0.36273 + 12 8PX 0.00000 0.31193 + 13 8PY 0.00000 0.00000 0.17591 + 14 8PZ 0.17733 0.00000 0.00000 0.21373 + 15 9PX 0.00000 0.01786 0.00000 0.00000 0.00253 + 16 9PY 0.00000 0.00000 -0.00469 0.00000 0.00000 + 17 9PZ 0.00328 0.00000 0.00000 0.00766 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.04854 0.00000 0.06687 0.05118 0.00000 + 29 2S 0.02619 0.00000 0.01980 0.03841 0.00000 + 30 3S 0.00058 0.00000 0.00271 0.00142 0.00000 + 31 4PX 0.00000 0.00140 0.00000 0.00000 0.00006 + 32 4PY 0.00299 0.00000 -0.00024 0.00121 0.00000 + 33 4PZ 0.00043 0.00000 0.00133 -0.00013 0.00000 + 34 5PX 0.00000 -0.00103 0.00000 0.00000 -0.00007 + 35 5PY 0.00145 0.00000 0.00285 0.00121 0.00000 + 36 5PZ -0.00051 0.00000 -0.00270 -0.00145 0.00000 + 37 3 H 1S 0.04854 0.00000 0.06687 0.05118 0.00000 + 38 2S 0.02619 0.00000 0.01980 0.03841 0.00000 + 39 3S 0.00058 0.00000 0.00271 0.00142 0.00000 + 40 4PX 0.00000 0.00140 0.00000 0.00000 0.00006 + 41 4PY 0.00299 0.00000 -0.00024 0.00121 0.00000 + 42 4PZ 0.00043 0.00000 0.00133 -0.00013 0.00000 + 43 5PX 0.00000 -0.00103 0.00000 0.00000 -0.00007 + 44 5PY 0.00145 0.00000 0.00285 0.00121 0.00000 + 45 5PZ -0.00051 0.00000 -0.00270 -0.00145 0.00000 + 16 17 18 19 20 + 16 9PY 0.00031 + 17 9PZ 0.00000 0.00072 + 18 10D 0 0.00000 0.00000 0.00149 + 19 10D+1 0.00000 0.00000 0.00000 0.00026 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01864 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00042 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00019 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00488 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00137 0.00114 0.00132 0.00000 0.02149 + 29 2S -0.00066 0.00174 0.00027 0.00000 0.00200 + 30 3S -0.00021 0.00014 0.00000 0.00000 0.00005 + 31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 32 4PY 0.00001 0.00001 0.00021 0.00000 0.00031 + 33 4PZ -0.00001 0.00000 -0.00006 0.00000 0.00051 + 34 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 35 5PY -0.00014 0.00003 0.00005 0.00000 0.00015 + 36 5PZ 0.00004 -0.00011 -0.00007 0.00000 0.00019 + 37 3 H 1S -0.00137 0.00114 0.00132 0.00000 0.02149 + 38 2S -0.00066 0.00174 0.00027 0.00000 0.00200 + 39 3S -0.00021 0.00014 0.00000 0.00000 0.00005 + 40 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 41 4PY 0.00001 0.00001 0.00021 0.00000 0.00031 + 42 4PZ -0.00001 0.00000 -0.00006 0.00000 0.00051 + 43 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 44 5PY -0.00014 0.00003 0.00005 0.00000 0.00015 + 45 5PZ 0.00004 -0.00011 -0.00007 0.00000 0.00019 + 21 22 23 24 25 + 21 10D+2 0.00267 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00041 + 24 11D+1 0.00000 0.00000 0.00000 0.00043 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00417 + 26 11D+2 0.00040 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00362 0.00000 0.00069 0.00000 0.01048 + 29 2S 0.00068 0.00000 0.00028 0.00000 0.00201 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.00011 + 31 4PX 0.00000 0.00000 0.00000 0.00006 0.00000 + 32 4PY -0.00002 0.00000 0.00007 0.00000 -0.00004 + 33 4PZ 0.00013 0.00000 -0.00004 0.00000 -0.00009 + 34 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 35 5PY -0.00004 0.00000 0.00003 0.00000 0.00032 + 36 5PZ 0.00003 0.00000 -0.00005 0.00000 0.00036 + 37 3 H 1S 0.00362 0.00000 0.00069 0.00000 0.01048 + 38 2S 0.00068 0.00000 0.00028 0.00000 0.00201 + 39 3S 0.00000 0.00000 0.00000 0.00000 0.00011 + 40 4PX 0.00000 0.00000 0.00000 0.00006 0.00000 + 41 4PY -0.00002 0.00000 0.00007 0.00000 -0.00004 + 42 4PZ 0.00013 0.00000 -0.00004 0.00000 -0.00009 + 43 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 44 5PY -0.00004 0.00000 0.00003 0.00000 0.00032 + 45 5PZ 0.00003 0.00000 -0.00005 0.00000 0.00036 + 26 27 28 29 30 + 26 11D+2 0.00024 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S 0.00096 0.00000 0.35562 + 29 2S 0.00037 0.00000 0.07643 0.05355 + 30 3S 0.00001 0.00000 0.00745 0.00585 0.00200 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00004 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00096 0.00000 -0.00084 0.00254 -0.00217 + 38 2S 0.00037 0.00000 0.00254 0.01205 -0.00020 + 39 3S 0.00001 0.00000 -0.00217 -0.00020 -0.00098 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00004 0.00000 0.00018 0.00028 0.00000 + 42 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00001 0.00000 0.00321 0.00239 0.00024 + 45 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4PX 0.00017 + 32 4PY 0.00000 0.00094 + 33 4PZ 0.00000 0.00000 0.00099 + 34 5PX -0.00002 0.00000 0.00000 0.00001 + 35 5PY 0.00000 -0.00014 0.00000 0.00000 0.00077 + 36 5PZ 0.00000 0.00000 -0.00029 0.00000 0.00000 + 37 3 H 1S 0.00000 0.00018 0.00000 0.00000 0.00321 + 38 2S 0.00000 0.00028 0.00000 0.00000 0.00239 + 39 3S 0.00000 0.00000 0.00000 0.00000 0.00024 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00003 0.00000 0.00000 0.00005 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00005 0.00000 0.00000 -0.00005 + 45 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00074 + 37 3 H 1S 0.00000 0.35562 + 38 2S 0.00000 0.07643 0.05355 + 39 3S 0.00000 0.00745 0.00585 0.00200 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00017 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ -0.00008 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00094 + 42 4PZ 0.00000 0.00099 + 43 5PX 0.00000 0.00000 0.00001 + 44 5PY -0.00014 0.00000 0.00000 0.00077 + 45 5PZ 0.00000 -0.00029 0.00000 0.00000 0.00074 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00010 1.00005 1.00005 0.00000 + 2 2S 2.00835 1.00417 1.00417 0.00000 + 3 3S 0.91160 0.45580 0.45580 0.00000 + 4 4S 0.89078 0.44539 0.44539 0.00000 + 5 5S 0.02376 0.01188 0.01188 0.00000 + 6 6PX 1.99150 0.99733 0.99416 0.00317 + 7 6PY 1.99224 0.99612 0.99612 0.00000 + 8 6PZ 1.99360 0.99680 0.99680 0.00000 + 9 7PX 0.46692 0.46083 0.00609 0.45473 + 10 7PY 0.51692 0.25846 0.25846 0.00000 + 11 7PZ 0.66108 0.33054 0.33054 0.00000 + 12 8PX 0.51236 0.51268 -0.00033 0.51301 + 13 8PY 0.48019 0.24009 0.24009 0.00000 + 14 8PZ 0.57032 0.28516 0.28516 0.00000 + 15 9PX 0.02596 0.02594 0.00002 0.02592 + 16 9PY -0.01083 -0.00541 -0.00541 0.00000 + 17 9PZ 0.01741 0.00870 0.00870 0.00000 + 18 10D 0 0.00535 0.00268 0.00268 0.00000 + 19 10D+1 0.00052 0.00052 0.00000 0.00052 + 20 10D-1 0.07295 0.03647 0.03647 0.00000 + 21 10D+2 0.01186 0.00593 0.00593 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00278 0.00139 0.00139 0.00000 + 24 11D+1 0.00067 0.00067 0.00000 0.00067 + 25 11D-1 0.03535 0.01768 0.01768 0.00000 + 26 11D+2 0.00324 0.00162 0.00162 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.71320 0.35660 0.35660 0.00000 + 29 2S 0.16893 0.08446 0.08446 0.00000 + 30 3S 0.01080 0.00540 0.00540 0.00000 + 31 4PX 0.00265 0.00265 0.00000 0.00265 + 32 4PY 0.00846 0.00423 0.00423 0.00000 + 33 4PZ 0.00904 0.00452 0.00452 0.00000 + 34 5PX -0.00161 -0.00164 0.00003 -0.00166 + 35 5PY 0.00764 0.00382 0.00382 0.00000 + 36 5PZ -0.01159 -0.00580 -0.00580 0.00000 + 37 3 H 1S 0.71320 0.35660 0.35660 0.00000 + 38 2S 0.16893 0.08446 0.08446 0.00000 + 39 3S 0.01080 0.00540 0.00540 0.00000 + 40 4PX 0.00265 0.00265 0.00000 0.00265 + 41 4PY 0.00846 0.00423 0.00423 0.00000 + 42 4PZ 0.00904 0.00452 0.00452 0.00000 + 43 5PX -0.00161 -0.00164 0.00003 -0.00166 + 44 5PY 0.00764 0.00382 0.00382 0.00000 + 45 5PZ -0.01159 -0.00580 -0.00580 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 P 14.603135 0.290923 0.290923 + 2 H 0.290923 0.593383 0.023204 + 3 H 0.290923 0.023204 0.593383 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 P 0.996330 0.000846 0.000846 + 2 H 0.000846 0.000144 -0.000002 + 3 H 0.000846 -0.000002 0.000144 + Mulliken charges and spin densities: + 1 2 + 1 P -0.184981 0.998023 + 2 H 0.092491 0.000988 + 3 H 0.092491 0.000988 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 1.000000 + Electronic spatial extent (au): = 47.4182 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.6741 Tot= 0.6741 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.3843 YY= -14.1433 ZZ= -15.8106 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2716 YY= 0.9695 ZZ= -0.6979 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2846 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4445 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1815 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.2680 YYYY= -30.7889 ZZZZ= -34.8536 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.4121 XXZZ= -10.0367 YYZZ= -10.1395 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.138424588818D+01 E-N=-8.370610104309D+02 KE= 3.417615674297D+02 + Symmetry A1 KE= 2.793571322845D+02 + Symmetry A2 KE= 1.635461926080D-34 + Symmetry B1 KE= 3.084210695933D+01 + Symmetry B2 KE= 3.156232818582D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.968195 106.215515 + 2 (A1)--O -7.508680 15.855057 + 3 (B2)--O -5.412750 14.770370 + 4 (A1)--O -5.399423 14.779783 + 5 (B1)--O -5.398384 14.770161 + 6 (A1)--O -0.853850 1.502827 + 7 (B2)--O -0.525690 1.010794 + 8 (A1)--O -0.435247 1.325385 + 9 (B1)--O -0.365745 1.301786 + 10 (A1)--V 0.036561 0.113505 + 11 (B2)--V 0.069946 0.120694 + 12 (B2)--V 0.098761 0.206863 + 13 (A1)--V 0.099336 0.182427 + 14 (B1)--V 0.102763 0.210525 + 15 (A1)--V 0.165655 0.406898 + 16 (B2)--V 0.202934 0.799138 + 17 (A1)--V 0.204578 0.666626 + 18 (A1)--V 0.260158 0.432320 + 19 (A2)--V 0.262405 0.420586 + 20 (B1)--V 0.264056 0.424918 + 21 (A1)--V 0.394416 0.659797 + 22 (B2)--V 0.399688 0.606991 + 23 (B2)--V 0.473995 0.555284 + 24 (A1)--V 0.478586 0.592224 + 25 (A2)--V 0.479755 0.531616 + 26 (B1)--V 0.486089 0.625790 + 27 (A1)--V 0.543613 1.270108 + 28 (B2)--V 0.571748 0.892926 + 29 (B1)--V 0.712653 2.404299 + 30 (A1)--V 0.761257 2.005725 + 31 (A1)--V 0.804909 1.731863 + 32 (B2)--V 0.820167 2.267784 + 33 (A2)--V 0.865227 1.475371 + 34 (A1)--V 0.872474 1.454233 + 35 (B1)--V 0.878342 1.482030 + 36 (B2)--V 0.997362 1.484702 + 37 (A1)--V 1.080624 2.106598 + 38 (B2)--V 1.245755 2.134575 + 39 (A1)--V 1.298369 2.277394 + 40 (B2)--V 1.798349 2.169525 + 41 (A2)--V 1.873185 2.259571 + 42 (B1)--V 1.919596 2.345092 + 43 (A1)--V 2.000174 2.463104 + 44 (A1)--V 2.294642 3.464442 + 45 (B2)--V 2.321669 3.391734 + Total kinetic energy from orbitals= 3.430633531764D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.504350 -1.252205 -1.252145 + 2 Atom 0.005874 -0.001212 -0.004661 + 3 Atom 0.005874 -0.001212 -0.004661 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.026687 + 3 Atom 0.000000 0.000000 0.026687 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2522 -270.707 -96.595 -90.298 0.0000 1.0000 0.0000 + 1 P(31) Bbb -1.2521 -270.693 -96.590 -90.294 0.0000 0.0000 1.0000 + Bcc 2.5043 541.400 193.185 180.592 1.0000 0.0000 0.0000 + + Baa -0.0297 -15.836 -5.651 -5.282 0.0000 0.6839 0.7295 + 2 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000 + Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 -0.6839 + + Baa -0.0297 -15.836 -5.651 -5.282 0.0000 -0.6839 0.7295 + 3 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000 + Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 0.6839 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:40:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2P1(2)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,2\P\X,1,1.\H,1,1.42692167,2,45.79311753\H,1,1.42692167,2,4 + 5.79311753,3,180.,0\\Version=ES64L-G09RevD.01\State=2-B1\HF=-341.86931 + 56\MP2=-341.9961267\MP3=-342.0180791\PUHF=-341.8693156\PMP2-0=-341.996 + 1267\MP4SDQ=-342.0213669\CCSD=-342.0217043\CCSD(T)=-342.0257444\RMSD=1 + .768e-09\PG=C02V [C2(P1),SGV(H2)]\\@ + + + THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. + -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. + Job cpu time: 0 days 0 hours 0 minutes 26.8 seconds. + File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:40:49 2019. diff --git a/G09/Small_core/Molecules/avdz/PH2.xyz b/G09/Small_core/Molecules/avdz/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Small_core/Molecules/avdz/PH3.inp b/G09/Small_core/Molecules/avdz/PH3.inp new file mode 100644 index 0000000..76275c6 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/PH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Small_core/Molecules/avdz/PH3.out b/G09/Small_core/Molecules/avdz/PH3.out new file mode 100644 index 0000000..b22f19e --- /dev/null +++ b/G09/Small_core/Molecules/avdz/PH3.out @@ -0,0 +1,2496 @@ + Entering Gaussian System, Link 0=g09 + Input=PH3.inp + Output=PH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7616.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7617. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:40:49 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.42206 + BETA 122.94861 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 31 1 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 16:40:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.193330 0.000000 -0.773437 + 3 1 0 -0.596665 -1.033455 -0.773437 + 4 1 0 -0.596665 1.033455 -0.773437 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 P 0.000000 + 2 H 1.422056 0.000000 + 3 H 1.422056 2.066909 0.000000 + 4 H 1.422056 2.066909 2.066909 0.000000 + Stoichiometry H3P + Framework group C3V[C3(P),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.128906 + 2 1 0 0.000000 1.193330 -0.644531 + 3 1 0 1.033455 -0.596665 -0.644531 + 4 1 0 -1.033455 -0.596665 -0.644531 + --------------------------------------------------------------------- + Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103 + Leave Link 202 at Fri Apr 5 16:40:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 74 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076 + 0.4170000000D-01 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.243597362076 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.243597362076 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.243597362076 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.243597362076 + 0.3430000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.243597362076 + 0.3730000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.243597362076 + 0.1130000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.255067787720 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.255067787720 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.255067787720 -1.217986810379 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.255067787720 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.255067787720 -1.217986810379 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 1.952945991421 -1.127533893860 -1.217986810379 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 1.952945991421 -1.127533893860 -1.217986810379 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 3 bf 46 - 46 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 23 S 1 bf 47 - 47 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 1 bf 48 - 48 -1.952945991421 -1.127533893860 -1.217986810379 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 25 P 1 bf 49 - 51 -1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 26 P 1 bf 52 - 54 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1410000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A' symmetry. + There are 19 symmetry adapted cartesian basis functions of A" symmetry. + There are 35 symmetry adapted basis functions of A' symmetry. + There are 19 symmetry adapted basis functions of A" symmetry. + 54 basis functions, 114 primitive gaussians, 56 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 17.5135284332 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:40:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 3.88D-04 NBF= 35 19 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 + Leave Link 302 at Fri Apr 5 16:40:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:40:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -342.195377874234 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) + (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) + (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) + (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) + (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 16:40:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2009396. + IVT= 28906 IEndB= 28906 NGot= 33554432 MDV= 32405853 + LenX= 32405853 LenY= 32402276 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -342.450873934678 + DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -342.450873934678 IErMin= 1 ErrMin= 2.70D-02 + ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-02 BMatP= 3.76D-02 + IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.458 Goal= None Shift= 0.000 + GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.11D-03 MaxDP=7.51D-02 OVMax= 4.13D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -342.471271986007 Delta-E= -0.020398051329 Rises=F Damp=F + DIIS: error= 2.40D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -342.471271986007 IErMin= 2 ErrMin= 2.40D-03 + ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-04 BMatP= 3.76D-02 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 + Coeff-Com: -0.404D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.395D-01 0.104D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=9.22D-04 MaxDP=2.19D-02 DE=-2.04D-02 OVMax= 9.55D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -342.471893561652 Delta-E= -0.000621575645 Rises=F Damp=F + DIIS: error= 8.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -342.471893561652 IErMin= 3 ErrMin= 8.16D-04 + ErrMax= 8.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 3.87D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.16D-03 + Coeff-Com: -0.210D-02-0.424D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.208D-02-0.420D-01 0.104D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=1.98D-04 MaxDP=1.84D-03 DE=-6.22D-04 OVMax= 3.27D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -342.471958396685 Delta-E= -0.000064835033 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -342.471958396685 IErMin= 4 ErrMin= 3.51D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 2.24D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 + Coeff-Com: 0.130D-02-0.696D-01-0.110D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.130D-02-0.693D-01-0.109D+00 0.118D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=1.10D-04 MaxDP=1.35D-03 DE=-6.48D-05 OVMax= 1.83D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -342.471967778467 Delta-E= -0.000009381783 Rises=F Damp=F + DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -342.471967778467 IErMin= 5 ErrMin= 5.44D-05 + ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 2.66D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-03 0.129D-01-0.190D-01-0.226D+00 0.123D+01 + Coeff: 0.115D-03 0.129D-01-0.190D-01-0.226D+00 0.123D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=2.25D-05 MaxDP=3.19D-04 DE=-9.38D-06 OVMax= 3.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -342.471968150014 Delta-E= -0.000000371546 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -342.471968150014 IErMin= 6 ErrMin= 1.05D-05 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 8.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.616D-04 0.133D-02 0.895D-02-0.309D-01-0.119D+00 0.114D+01 + Coeff: -0.616D-04 0.133D-02 0.895D-02-0.309D-01-0.119D+00 0.114D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=3.83D-05 DE=-3.72D-07 OVMax= 6.80D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -342.471968158864 Delta-E= -0.000000008851 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -342.471968158864 IErMin= 7 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 2.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.655D-05-0.628D-03-0.380D-03 0.115D-01-0.278D-01-0.114D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.655D-05-0.628D-03-0.380D-03 0.115D-01-0.278D-01-0.114D+00 + Coeff: 0.113D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=4.98D-06 DE=-8.85D-09 OVMax= 6.35D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -342.471968159020 Delta-E= -0.000000000155 Rises=F Damp=F + DIIS: error= 1.96D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -342.471968159020 IErMin= 8 ErrMin= 1.96D-07 + ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 5.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.803D-06 0.111D-03-0.202D-04-0.189D-02 0.635D-02 0.123D-01 + Coeff-Com: -0.247D+00 0.123D+01 + Coeff: -0.803D-06 0.111D-03-0.202D-04-0.189D-02 0.635D-02 0.123D-01 + Coeff: -0.247D+00 0.123D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=4.75D-08 MaxDP=4.35D-07 DE=-1.55D-10 OVMax= 1.08D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -342.471968159023 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.75D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -342.471968159023 IErMin= 9 ErrMin= 3.75D-08 + ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-14 BMatP= 9.01D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.685D-07-0.199D-04 0.121D-04 0.339D-03-0.144D-02-0.623D-03 + Coeff-Com: 0.482D-01-0.381D+00 0.133D+01 + Coeff: 0.685D-07-0.199D-04 0.121D-04 0.339D-03-0.144D-02-0.623D-03 + Coeff: 0.482D-01-0.381D+00 0.133D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=9.39D-09 MaxDP=1.45D-07 DE=-3.07D-12 OVMax= 1.87D-07 + + SCF Done: E(ROHF) = -342.471968159 A.U. after 9 cycles + NFock= 9 Conv=0.94D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.423380081075D+02 PE=-8.505032310901D+02 EE= 1.481797263903D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:40:51 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.48D-06 + Largest core mixing into a valence orbital is 5.14D-06 + Largest valence mixing into a core orbital is 6.48D-06 + Largest core mixing into a valence orbital is 5.14D-06 + Range of M.O.s used for correlation: 2 54 + NBasis= 54 NAE= 9 NBE= 9 NFC= 1 NFV= 0 + NROrb= 53 NOA= 8 NOB= 8 NVA= 45 NVB= 45 + + **** Warning!!: The largest alpha MO coefficient is 0.27004035D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.27004035D+02 + + Singles contribution to E2= -0.3277401215D-15 + Leave Link 801 at Fri Apr 5 16:40:51 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33314186 + LASXX= 264082 LTotXX= 264082 LenRXX= 551312 + LTotAB= 287230 MaxLAS= 522792 LenRXY= 0 + NonZer= 815394 LenScr= 1769472 LnRSAI= 522792 + LnScr1= 1441792 LExtra= 0 Total= 4285368 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 33314186 + LASXX= 264082 LTotXX= 264082 LenRXX= 471336 + LTotAB= 207254 MaxLAS= 522792 LenRXY= 0 + NonZer= 735418 LenScr= 1572864 LnRSAI= 522792 + LnScr1= 1441792 LExtra= 0 Total= 4008784 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6362806911D-02 E2= -0.1357055064D-01 + alpha-beta T2 = 0.5413874371D-01 E2= -0.1240485946D+00 + beta-beta T2 = 0.6362806911D-02 E2= -0.1357055064D-01 + ANorm= 0.1032891261D+01 + E2 = -0.1511896959D+00 EUMP2 = -0.34262315785490D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.34247196816D+03 E(PMP2)= -0.34262315785D+03 + Leave Link 804 at Fri Apr 5 16:40:52 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1941116. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.28019226D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.7671314D-02 conv= 1.00D-05. + RLE energy= -0.1477198519 + E3= -0.24467877D-01 EROMP3= -0.34264762573D+03 + E4(SDQ)= -0.37166586D-02 ROMP4(SDQ)= -0.34265134239D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14763835 E(Corr)= -342.61960651 + NORM(A)= 0.10311058D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.5878905D-01 conv= 1.00D-05. + RLE energy= -0.1529752059 + DE(Corr)= -0.17165374 E(CORR)= -342.64362190 Delta=-2.40D-02 + NORM(A)= 0.10335707D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.1726182D-01 conv= 1.00D-05. + RLE energy= -0.1648633961 + DE(Corr)= -0.17292049 E(CORR)= -342.64488865 Delta=-1.27D-03 + NORM(A)= 0.10401556D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.2333062D-01 conv= 1.00D-05. + RLE energy= -0.1784757393 + DE(Corr)= -0.17593727 E(CORR)= -342.64790543 Delta=-3.02D-03 + NORM(A)= 0.10493821D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.1903951D-02 conv= 1.00D-05. + RLE energy= -0.1800672700 + DE(Corr)= -0.17949386 E(CORR)= -342.65146202 Delta=-3.56D-03 + NORM(A)= 0.10506349D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.2727203D-03 conv= 1.00D-05. + RLE energy= -0.1798342815 + DE(Corr)= -0.17989532 E(CORR)= -342.65186347 Delta=-4.01D-04 + NORM(A)= 0.10504852D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.4457468D-04 conv= 1.00D-05. + RLE energy= -0.1798457647 + DE(Corr)= -0.17984042 E(CORR)= -342.65180858 Delta= 5.49D-05 + NORM(A)= 0.10505007D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3376479D-04 conv= 1.00D-05. + RLE energy= -0.1798434581 + DE(Corr)= -0.17984421 E(CORR)= -342.65181237 Delta=-3.80D-06 + NORM(A)= 0.10504981D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.1951974D-05 conv= 1.00D-05. + RLE energy= -0.1798429989 + DE(Corr)= -0.17984304 E(CORR)= -342.65181120 Delta= 1.17D-06 + NORM(A)= 0.10504979D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.4761651D-05 conv= 1.00D-05. + RLE energy= -0.1798429966 + DE(Corr)= -0.17984303 E(CORR)= -342.65181118 Delta= 1.92D-08 + NORM(A)= 0.10504979D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.4500572D-06 conv= 1.00D-05. + RLE energy= -0.1798430616 + DE(Corr)= -0.17984301 E(CORR)= -342.65181117 Delta= 1.22D-08 + NORM(A)= 0.10504980D+01 + CI/CC converged in 11 iterations to DelEn= 1.22D-08 Conv= 1.00D-07 ErrA1= 5.45D-06 Conv= 1.00D-05 + Largest amplitude= 3.51D-02 + Time for triples= 12.42 seconds. + T4(CCSD)= -0.50693961D-02 + T5(CCSD)= 0.11638181D-03 + CCSD(T)= -0.34265676419D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 23.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) + (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) + (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -79.95571 -7.49634 -5.39020 -5.39020 -5.38881 + Alpha occ. eigenvalues -- -0.85641 -0.51846 -0.51846 -0.38828 + Alpha virt. eigenvalues -- 0.03454 0.07056 0.07056 0.09879 0.09879 + Alpha virt. eigenvalues -- 0.10253 0.16644 0.20583 0.20583 0.26292 + Alpha virt. eigenvalues -- 0.26492 0.26492 0.35885 0.39419 0.39419 + Alpha virt. eigenvalues -- 0.47379 0.47455 0.47455 0.48466 0.48466 + Alpha virt. eigenvalues -- 0.49438 0.55359 0.59738 0.59738 0.86269 + Alpha virt. eigenvalues -- 0.87528 0.87528 0.89860 0.94177 0.94177 + Alpha virt. eigenvalues -- 0.97580 1.01915 1.01915 1.28716 1.28716 + Alpha virt. eigenvalues -- 1.50157 1.77852 1.81076 1.81076 2.00811 + Alpha virt. eigenvalues -- 2.00811 2.04214 2.34380 2.37817 2.37817 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -79.95571 -7.49634 -5.39020 -5.39020 -5.38881 + 1 1 P 1S 1.00108 -0.26985 0.00000 0.00000 -0.00194 + 2 2S -0.00367 1.03746 0.00000 0.00000 0.00682 + 3 3S 0.00131 0.04517 0.00000 0.00000 -0.00273 + 4 4S -0.00441 -0.08727 0.00000 0.00000 0.00718 + 5 5S -0.00060 -0.00991 0.00000 0.00000 0.00376 + 6 6PX 0.00000 0.00000 0.00000 0.99422 0.00000 + 7 6PY 0.00000 0.00000 0.99422 0.00000 0.00000 + 8 6PZ -0.00006 -0.00621 0.00000 0.00000 0.99469 + 9 7PX 0.00000 0.00000 0.00000 0.01907 0.00000 + 10 7PY 0.00000 0.00000 0.01907 0.00000 0.00000 + 11 7PZ -0.00006 -0.00264 0.00000 0.00000 0.01714 + 12 8PX 0.00000 0.00000 0.00000 -0.01274 0.00000 + 13 8PY 0.00000 0.00000 -0.01274 0.00000 0.00000 + 14 8PZ 0.00160 0.03121 0.00000 0.00000 -0.00712 + 15 9PX 0.00000 0.00000 0.00000 0.00017 0.00000 + 16 9PY 0.00000 0.00000 0.00017 0.00000 0.00000 + 17 9PZ 0.00011 0.00199 0.00000 0.00000 -0.00043 + 18 10D 0 0.00000 0.00003 0.00000 0.00000 -0.00057 + 19 10D+1 0.00000 0.00000 0.00000 -0.00076 0.00000 + 20 10D-1 0.00000 0.00000 -0.00076 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.00016 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 -0.00016 0.00000 + 23 11D 0 -0.00010 -0.00225 0.00000 0.00000 0.00173 + 24 11D+1 0.00000 0.00000 0.00000 0.00407 0.00000 + 25 11D-1 0.00000 0.00000 0.00407 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00148 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00148 0.00000 + 28 2 H 1S -0.00001 0.00019 0.00029 0.00000 -0.00047 + 29 2S 0.00150 0.02842 0.01131 0.00000 -0.00343 + 30 3S 0.00008 0.00113 -0.00075 0.00000 -0.00050 + 31 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 32 4PY 0.00004 0.00043 -0.00009 0.00000 0.00019 + 33 4PZ -0.00004 -0.00040 0.00009 0.00000 -0.00026 + 34 5PX 0.00000 0.00000 0.00000 0.00150 0.00000 + 35 5PY -0.00050 -0.00906 -0.00176 0.00000 0.00099 + 36 5PZ 0.00021 0.00333 0.00165 0.00000 0.00066 + 37 3 H 1S -0.00001 0.00019 -0.00015 0.00025 -0.00047 + 38 2S 0.00150 0.02842 -0.00566 0.00980 -0.00343 + 39 3S 0.00008 0.00113 0.00038 -0.00065 -0.00050 + 40 4PX 0.00003 0.00037 -0.00001 -0.00010 0.00016 + 41 4PY -0.00002 -0.00022 -0.00010 -0.00001 -0.00009 + 42 4PZ -0.00004 -0.00040 -0.00004 0.00008 -0.00026 + 43 5PX -0.00043 -0.00784 0.00141 -0.00095 0.00086 + 44 5PY 0.00025 0.00453 0.00068 0.00141 -0.00049 + 45 5PZ 0.00021 0.00333 -0.00082 0.00143 0.00066 + 46 4 H 1S -0.00001 0.00019 -0.00015 -0.00025 -0.00047 + 47 2S 0.00150 0.02842 -0.00566 -0.00980 -0.00343 + 48 3S 0.00008 0.00113 0.00038 0.00065 -0.00050 + 49 4PX -0.00003 -0.00037 0.00001 -0.00010 -0.00016 + 50 4PY -0.00002 -0.00022 -0.00010 0.00001 -0.00009 + 51 4PZ -0.00004 -0.00040 -0.00004 -0.00008 -0.00026 + 52 5PX 0.00043 0.00784 -0.00141 -0.00095 -0.00086 + 53 5PY 0.00025 0.00453 0.00068 -0.00141 -0.00049 + 54 5PZ 0.00021 0.00333 -0.00082 -0.00143 0.00066 + 6 7 8 9 10 + (A1)--O (E)--O (E)--O (A1)--O (A1)--V + Eigenvalues -- -0.85641 -0.51846 -0.51846 -0.38828 0.03454 + 1 1 P 1S 0.06209 0.00000 0.00000 0.02981 0.01138 + 2 2S -0.23794 0.00000 0.00000 -0.11836 -0.06790 + 3 3S 0.42121 0.00000 0.00000 0.21759 0.04505 + 4 4S 0.32885 0.00000 0.00000 0.41208 1.06010 + 5 5S -0.00229 0.00000 0.00000 0.05400 3.49821 + 6 6PX 0.00000 -0.17166 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 -0.17166 0.00000 0.00000 + 8 6PZ 0.04473 0.00000 0.00000 -0.19830 0.01848 + 9 7PX 0.00000 0.35793 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.35793 0.00000 0.00000 + 11 7PZ -0.07573 0.00000 0.00000 0.43773 -0.02899 + 12 8PX 0.00000 0.37259 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.37259 0.00000 0.00000 + 14 8PZ -0.02215 0.00000 0.00000 0.37576 -0.75161 + 15 9PX 0.00000 -0.00156 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00156 0.00000 0.00000 + 17 9PZ 0.00008 0.00000 0.00000 0.03754 -0.84563 + 18 10D 0 -0.00203 0.00000 0.00000 -0.00665 -0.00475 + 19 10D+1 0.00000 -0.07709 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 -0.07709 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.05665 0.00000 0.00000 + 22 10D-2 0.00000 -0.05665 0.00000 0.00000 0.00000 + 23 11D 0 0.00324 0.00000 0.00000 -0.00975 0.09528 + 24 11D+1 0.00000 -0.06557 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.06557 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.03408 0.00000 0.00000 + 27 11D-2 0.00000 -0.03408 0.00000 0.00000 0.00000 + 28 2 H 1S 0.17824 0.00000 0.35901 -0.13389 0.00402 + 29 2S 0.03433 0.00000 -0.00184 -0.09915 -0.70999 + 30 3S 0.00234 0.00000 0.02401 -0.00625 -1.28895 + 31 4PX 0.00000 0.00617 0.00000 0.00000 0.00000 + 32 4PY -0.01796 0.00000 -0.01392 0.00925 -0.00391 + 33 4PZ 0.01112 0.00000 0.01448 0.00423 0.00212 + 34 5PX 0.00000 -0.01171 0.00000 0.00000 0.00000 + 35 5PY -0.00090 0.00000 0.04180 0.00724 0.19974 + 36 5PZ 0.00105 0.00000 -0.02845 -0.00529 -0.03518 + 37 3 H 1S 0.17824 0.31091 -0.17950 -0.13389 0.00402 + 38 2S 0.03433 -0.00159 0.00092 -0.09915 -0.70999 + 39 3S 0.00234 0.02080 -0.01201 -0.00625 -1.28895 + 40 4PX -0.01555 -0.00890 0.00870 0.00801 -0.00338 + 41 4PY 0.00898 0.00870 0.00115 -0.00463 0.00195 + 42 4PZ 0.01112 0.01254 -0.00724 0.00423 0.00212 + 43 5PX -0.00078 0.02842 -0.02317 0.00627 0.17298 + 44 5PY 0.00045 -0.02317 0.00167 -0.00362 -0.09987 + 45 5PZ 0.00105 -0.02464 0.01423 -0.00529 -0.03518 + 46 4 H 1S 0.17824 -0.31091 -0.17950 -0.13389 0.00402 + 47 2S 0.03433 0.00159 0.00092 -0.09915 -0.70999 + 48 3S 0.00234 -0.02080 -0.01201 -0.00625 -1.28895 + 49 4PX 0.01555 -0.00890 -0.00870 -0.00801 0.00338 + 50 4PY 0.00898 -0.00870 0.00115 -0.00463 0.00195 + 51 4PZ 0.01112 -0.01254 -0.00724 0.00423 0.00212 + 52 5PX 0.00078 0.02842 0.02317 -0.00627 -0.17298 + 53 5PY 0.00045 0.02317 0.00167 -0.00362 -0.09987 + 54 5PZ 0.00105 0.02464 0.01423 -0.00529 -0.03518 + 11 12 13 14 15 + (E)--V (E)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.07056 0.07056 0.09879 0.09879 0.10253 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00533 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.04092 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00599 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.22421 + 5 5S 0.00000 0.00000 0.00000 0.00000 -0.96274 + 6 6PX 0.00000 0.04242 0.00000 0.02868 0.00000 + 7 6PY 0.04242 0.00000 0.02868 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.05674 + 9 7PX 0.00000 -0.10501 0.00000 -0.04875 0.00000 + 10 7PY -0.10501 0.00000 -0.04875 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12046 + 12 8PX 0.00000 -0.15890 0.00000 -1.21759 0.00000 + 13 8PY -0.15890 0.00000 -1.21759 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.11240 + 15 9PX 0.00000 -1.15513 0.00000 -2.73036 0.00000 + 16 9PY -1.15513 0.00000 -2.73036 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 1.54086 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01406 + 19 10D+1 0.00000 0.00336 0.00000 -0.06341 0.00000 + 20 10D-1 0.00336 0.00000 -0.06341 0.00000 0.00000 + 21 10D+2 -0.00083 0.00000 -0.04370 0.00000 0.00000 + 22 10D-2 0.00000 -0.00083 0.00000 -0.04370 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.22206 + 24 11D+1 0.00000 0.01008 0.00000 0.53065 0.00000 + 25 11D-1 0.01008 0.00000 0.53065 0.00000 0.00000 + 26 11D+2 0.04271 0.00000 0.19537 0.00000 0.00000 + 27 11D-2 0.00000 0.04271 0.00000 0.19537 0.00000 + 28 2 H 1S -0.01709 0.00000 0.10643 0.00000 0.02082 + 29 2S -0.03153 0.00000 1.95485 0.00000 0.32630 + 30 3S 3.83240 0.00000 3.22465 0.00000 0.23088 + 31 4PX 0.00000 -0.00012 0.00000 -0.01056 0.00000 + 32 4PY 0.01316 0.00000 -0.00635 0.00000 -0.00583 + 33 4PZ -0.00871 0.00000 -0.00361 0.00000 0.01077 + 34 5PX 0.00000 -0.03531 0.00000 0.18528 0.00000 + 35 5PY -0.10254 0.00000 -0.27722 0.00000 -0.04911 + 36 5PZ 0.05321 0.00000 0.22995 0.00000 -0.15037 + 37 3 H 1S 0.00855 -0.01480 -0.05321 0.09217 0.02082 + 38 2S 0.01577 -0.02731 -0.97742 1.69295 0.32630 + 39 3S -1.91620 3.31895 -1.61233 2.79263 0.23088 + 40 4PX -0.00575 0.00984 -0.00182 -0.00740 -0.00505 + 41 4PY 0.00320 -0.00575 -0.00951 -0.00182 0.00292 + 42 4PZ 0.00436 -0.00755 0.00180 -0.00312 0.01077 + 43 5PX 0.02911 -0.08573 0.20027 -0.16160 -0.04253 + 44 5PY -0.05212 0.02911 0.06965 0.20027 0.02456 + 45 5PZ -0.02661 0.04608 -0.11497 0.19914 -0.15037 + 46 4 H 1S 0.00855 0.01480 -0.05321 -0.09217 0.02082 + 47 2S 0.01577 0.02731 -0.97742 -1.69295 0.32630 + 48 3S -1.91620 -3.31895 -1.61233 -2.79263 0.23088 + 49 4PX 0.00575 0.00984 0.00182 -0.00740 0.00505 + 50 4PY 0.00320 0.00575 -0.00951 0.00182 0.00292 + 51 4PZ 0.00436 0.00755 0.00180 0.00312 0.01077 + 52 5PX -0.02911 -0.08573 -0.20027 -0.16160 0.04253 + 53 5PY -0.05212 -0.02911 0.06965 -0.20027 0.02456 + 54 5PZ -0.02661 -0.04608 -0.11497 -0.19914 -0.15037 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 0.16644 0.20583 0.20583 0.26292 0.26492 + 1 1 P 1S -0.03135 0.00000 0.00000 0.00553 0.00000 + 2 2S 0.03609 0.00000 0.00000 -0.01620 0.00000 + 3 3S -0.39015 0.00000 0.00000 0.05479 0.00000 + 4 4S 2.34123 0.00000 0.00000 0.01935 0.00000 + 5 5S 8.13983 0.00000 0.00000 1.15769 0.00000 + 6 6PX 0.00000 0.00000 -0.13512 0.00000 0.02228 + 7 6PY 0.00000 -0.13512 0.00000 0.00000 0.00000 + 8 6PZ -0.03862 0.00000 0.00000 0.01117 0.00000 + 9 7PX 0.00000 0.00000 0.31648 0.00000 -0.04274 + 10 7PY 0.00000 0.31648 0.00000 0.00000 0.00000 + 11 7PZ 0.13812 0.00000 0.00000 -0.02409 0.00000 + 12 8PX 0.00000 0.00000 -1.41185 0.00000 -0.27464 + 13 8PY 0.00000 -1.41185 0.00000 0.00000 0.00000 + 14 8PZ -2.14465 0.00000 0.00000 0.04425 0.00000 + 15 9PX 0.00000 0.00000 -2.40296 0.00000 0.11339 + 16 9PY 0.00000 -2.40296 0.00000 0.00000 0.00000 + 17 9PZ -1.51574 0.00000 0.00000 -0.12975 0.00000 + 18 10D 0 -0.01185 0.00000 0.00000 0.09876 0.00000 + 19 10D+1 0.00000 0.00000 0.07523 0.00000 -0.06532 + 20 10D-1 0.00000 0.07523 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.08810 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.08810 0.00000 0.06862 + 23 11D 0 0.22360 0.00000 0.00000 0.47471 0.00000 + 24 11D+1 0.00000 0.00000 1.07104 0.00000 -0.34748 + 25 11D-1 0.00000 1.07104 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.64251 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.64251 0.00000 0.40196 + 28 2 H 1S 0.04136 -0.19247 0.00000 -0.04578 0.00000 + 29 2S -2.14427 2.40980 0.00000 -0.32632 0.00000 + 30 3S -1.80748 3.49810 0.00000 -0.18781 0.00000 + 31 4PX 0.00000 0.00000 0.00867 0.00000 0.00183 + 32 4PY 0.01480 0.00483 0.00000 0.00152 0.00000 + 33 4PZ -0.00433 0.00107 0.00000 -0.00512 0.00000 + 34 5PX 0.00000 0.00000 0.31044 0.00000 0.30524 + 35 5PY 0.69303 -0.79238 0.00000 -0.16506 0.00000 + 36 5PZ -0.17172 0.62466 0.00000 -0.20794 0.00000 + 37 3 H 1S 0.04136 0.09623 -0.16668 -0.04578 0.01040 + 38 2S -2.14427 -1.20490 2.08695 -0.32632 0.10012 + 39 3S -1.80748 -1.74905 3.02945 -0.18781 -0.25079 + 40 4PX 0.01282 0.00166 0.00579 0.00131 -0.00098 + 41 4PY -0.00740 0.00771 0.00166 -0.00076 0.00162 + 42 4PZ -0.00433 -0.00054 0.00093 -0.00512 -0.00259 + 43 5PX 0.60018 0.47754 -0.51668 -0.14295 0.03148 + 44 5PY -0.34651 0.03473 0.47754 0.08253 0.15805 + 45 5PZ -0.17172 -0.31233 0.54097 -0.20794 -0.15106 + 46 4 H 1S 0.04136 0.09623 0.16668 -0.04578 -0.01040 + 47 2S -2.14427 -1.20490 -2.08695 -0.32632 -0.10012 + 48 3S -1.80748 -1.74905 -3.02945 -0.18781 0.25079 + 49 4PX -0.01282 -0.00166 0.00579 -0.00131 -0.00098 + 50 4PY -0.00740 0.00771 -0.00166 -0.00076 -0.00162 + 51 4PZ -0.00433 -0.00054 -0.00093 -0.00512 0.00259 + 52 5PX -0.60018 -0.47754 -0.51668 0.14295 0.03148 + 53 5PY -0.34651 0.03473 -0.47754 0.08253 -0.15805 + 54 5PZ -0.17172 -0.31233 -0.54097 -0.20794 0.15106 + 21 22 23 24 25 + (E)--V (A1)--V (E)--V (E)--V (A2)--V + Eigenvalues -- 0.26492 0.35885 0.39419 0.39419 0.47379 + 1 1 P 1S 0.00000 0.01571 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.12637 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.01445 0.00000 0.00000 0.00000 + 4 4S 0.00000 1.28650 0.00000 0.00000 0.00000 + 5 5S 0.00000 5.79704 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.08257 0.00000 + 7 6PY 0.02228 0.00000 0.08257 0.00000 0.00000 + 8 6PZ 0.00000 0.10481 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.12864 0.00000 + 10 7PY -0.04274 0.00000 -0.12864 0.00000 0.00000 + 11 7PZ 0.00000 -0.21669 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -4.75298 0.00000 + 13 8PY -0.27464 0.00000 -4.75298 0.00000 0.00000 + 14 8PZ 0.00000 -1.80670 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -1.17353 0.00000 + 16 9PY 0.11339 0.00000 -1.17353 0.00000 0.00000 + 17 9PZ 0.00000 -1.29091 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 -0.00306 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.10481 0.00000 + 20 10D-1 -0.06532 0.00000 0.10481 0.00000 0.00000 + 21 10D+2 0.06862 0.00000 0.07989 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.07989 0.00000 + 23 11D 0 0.00000 -0.32166 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 2.50752 0.00000 + 25 11D-1 -0.34748 0.00000 2.50752 0.00000 0.00000 + 26 11D+2 0.40196 0.00000 1.30921 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 1.30921 0.00000 + 28 2 H 1S 0.01201 -0.08382 -0.15144 0.00000 0.00000 + 29 2S 0.11560 -2.29999 6.83440 0.00000 0.00000 + 30 3S -0.28958 -0.88809 0.16820 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 -0.00286 -0.02497 + 32 4PY -0.00191 0.00855 -0.01718 0.00000 0.00000 + 33 4PZ -0.00300 -0.00872 0.00595 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.64217 1.08915 + 35 5PY -0.05977 -0.04699 -0.61720 0.00000 0.00000 + 36 5PZ -0.17443 0.08908 0.68782 0.00000 0.00000 + 37 3 H 1S -0.00601 -0.08382 0.07572 -0.13115 0.00000 + 38 2S -0.05780 -2.29999 -3.41720 5.91877 0.00000 + 39 3S 0.14479 -0.88809 -0.08410 0.14567 0.00000 + 40 4PX 0.00162 0.00740 0.00620 -0.01360 0.01248 + 41 4PY 0.00090 -0.00428 -0.00644 0.00620 0.02162 + 42 4PZ 0.00150 -0.00872 -0.00297 0.00515 0.00000 + 43 5PX 0.15805 -0.04069 0.54532 -0.30236 -0.54458 + 44 5PY 0.21398 0.02349 0.32733 0.54532 -0.94323 + 45 5PZ 0.08721 0.08908 -0.34391 0.59567 0.00000 + 46 4 H 1S -0.00601 -0.08382 0.07572 0.13115 0.00000 + 47 2S -0.05780 -2.29999 -3.41720 -5.91877 0.00000 + 48 3S 0.14479 -0.88809 -0.08410 -0.14567 0.00000 + 49 4PX -0.00162 -0.00740 -0.00620 -0.01360 0.01248 + 50 4PY 0.00090 -0.00428 -0.00644 -0.00620 -0.02162 + 51 4PZ 0.00150 -0.00872 -0.00297 -0.00515 0.00000 + 52 5PX -0.15805 0.04069 -0.54532 -0.30236 -0.54458 + 53 5PY 0.21398 0.02349 0.32733 -0.54532 0.94323 + 54 5PZ 0.08721 0.08908 -0.34391 -0.59567 0.00000 + 26 27 28 29 30 + (E)--V (E)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.47455 0.47455 0.48466 0.48466 0.49438 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00185 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.12872 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.24918 + 4 4S 0.00000 0.00000 0.00000 0.00000 3.80838 + 5 5S 0.00000 0.00000 0.00000 0.00000 4.07852 + 6 6PX 0.03271 0.00000 0.00000 -0.00374 0.00000 + 7 6PY 0.00000 -0.03271 -0.00374 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.10550 + 9 7PX -0.09353 0.00000 0.00000 -0.00555 0.00000 + 10 7PY 0.00000 0.09353 -0.00555 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.26119 + 12 8PX -0.30511 0.00000 0.00000 0.95244 0.00000 + 13 8PY 0.00000 0.30511 0.95244 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 -3.90396 + 15 9PX -0.26853 0.00000 0.00000 0.13674 0.00000 + 16 9PY 0.00000 0.26853 0.13674 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.34076 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02041 + 19 10D+1 0.05000 0.00000 0.00000 -0.00394 0.00000 + 20 10D-1 0.00000 -0.05000 -0.00394 0.00000 0.00000 + 21 10D+2 0.00000 -0.05090 -0.03646 0.00000 0.00000 + 22 10D-2 0.05090 0.00000 0.00000 -0.03646 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 2.41461 + 24 11D+1 -0.18606 0.00000 0.00000 -1.41016 0.00000 + 25 11D-1 0.00000 0.18606 -1.41016 0.00000 0.00000 + 26 11D+2 0.00000 1.22873 1.53641 0.00000 0.00000 + 27 11D-2 -1.22873 0.00000 0.00000 1.53641 0.00000 + 28 2 H 1S 0.00000 0.13858 0.02859 0.00000 0.07932 + 29 2S 0.00000 1.21000 -0.88236 0.00000 -2.53683 + 30 3S 0.00000 0.07267 -0.06893 0.00000 -0.67291 + 31 4PX -0.02585 0.00000 0.00000 0.01362 0.00000 + 32 4PY 0.00000 0.02053 -0.01107 0.00000 -0.00933 + 33 4PZ 0.00000 0.01193 -0.02416 0.00000 -0.02202 + 34 5PX 1.34937 0.00000 0.00000 -1.18911 0.00000 + 35 5PY 0.00000 -0.75635 0.99155 0.00000 1.30540 + 36 5PZ 0.00000 -0.48564 0.99984 0.00000 1.04702 + 37 3 H 1S -0.12002 -0.06929 -0.01429 0.02476 0.07932 + 38 2S -1.04789 -0.60500 0.44118 -0.76415 -2.53683 + 39 3S -0.06293 -0.03633 0.03447 -0.05970 -0.67291 + 40 4PX -0.02186 0.00230 0.01069 -0.00490 -0.00808 + 41 4PY -0.00230 0.02452 0.00745 0.01069 0.00467 + 42 4PZ -0.01033 -0.00597 0.01208 -0.02092 -0.02202 + 43 5PX 0.90461 -0.25678 -0.94425 0.44638 1.13051 + 44 5PY 0.25678 -1.20111 -0.64394 -0.94425 -0.65270 + 45 5PZ 0.42058 0.24282 -0.49992 0.86589 1.04702 + 46 4 H 1S 0.12002 -0.06929 -0.01429 -0.02476 0.07932 + 47 2S 1.04789 -0.60500 0.44118 0.76415 -2.53683 + 48 3S 0.06293 -0.03633 0.03447 0.05970 -0.67291 + 49 4PX -0.02186 -0.00230 -0.01069 -0.00490 0.00808 + 50 4PY 0.00230 0.02452 0.00745 -0.01069 0.00467 + 51 4PZ 0.01033 -0.00597 0.01208 0.02092 -0.02202 + 52 5PX 0.90461 0.25678 0.94425 0.44638 -1.13051 + 53 5PY -0.25678 -1.20111 -0.64394 0.94425 -0.65270 + 54 5PZ -0.42058 0.24282 -0.49992 -0.86589 1.04702 + 31 32 33 34 35 + (A1)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 0.55359 0.59738 0.59738 0.86269 0.87528 + 1 1 P 1S 0.02967 0.00000 0.00000 -0.01583 0.00000 + 2 2S -0.40236 0.00000 0.00000 -0.05849 0.00000 + 3 3S -0.23447 0.00000 0.00000 -0.34056 0.00000 + 4 4S 14.87579 0.00000 0.00000 3.90793 0.00000 + 5 5S 6.05700 0.00000 0.00000 1.04251 0.00000 + 6 6PX 0.00000 0.00000 0.11791 0.00000 0.00000 + 7 6PY 0.00000 0.11791 0.00000 0.00000 0.06939 + 8 6PZ -0.02981 0.00000 0.00000 0.07935 0.00000 + 9 7PX 0.00000 0.00000 -0.23968 0.00000 0.00000 + 10 7PY 0.00000 -0.23968 0.00000 0.00000 -0.35079 + 11 7PZ 0.16656 0.00000 0.00000 -0.46543 0.00000 + 12 8PX 0.00000 0.00000 -13.19753 0.00000 0.00000 + 13 8PY 0.00000 -13.19753 0.00000 0.00000 0.18530 + 14 8PZ -6.95571 0.00000 0.00000 -0.08044 0.00000 + 15 9PX 0.00000 0.00000 -1.77772 0.00000 0.00000 + 16 9PY 0.00000 -1.77772 0.00000 0.00000 -0.09420 + 17 9PZ -0.54943 0.00000 0.00000 -0.22965 0.00000 + 18 10D 0 -0.00360 0.00000 0.00000 -0.90246 0.00000 + 19 10D+1 0.00000 0.00000 -0.13049 0.00000 0.00000 + 20 10D-1 0.00000 -0.13049 0.00000 0.00000 -0.62495 + 21 10D+2 0.00000 -0.14137 0.00000 0.00000 0.90366 + 22 10D-2 0.00000 0.00000 -0.14137 0.00000 0.00000 + 23 11D 0 -0.00573 0.00000 0.00000 -0.14967 0.00000 + 24 11D+1 0.00000 0.00000 4.69006 0.00000 0.00000 + 25 11D-1 0.00000 4.69006 0.00000 0.00000 0.29279 + 26 11D+2 0.00000 2.73518 0.00000 0.00000 -0.53169 + 27 11D-2 0.00000 0.00000 2.73518 0.00000 0.00000 + 28 2 H 1S -0.09132 0.24768 0.00000 0.37789 -0.10665 + 29 2S -6.64445 16.82470 0.00000 -1.73195 0.55504 + 30 3S -1.02428 2.21640 0.00000 -0.15861 0.18893 + 31 4PX 0.00000 0.00000 -0.01257 0.00000 0.00000 + 32 4PY -0.00873 0.03658 0.00000 0.04256 -0.01403 + 33 4PZ 0.02017 -0.03263 0.00000 0.05828 -0.06822 + 34 5PX 0.00000 0.00000 1.00535 0.00000 0.00000 + 35 5PY 2.42007 -4.72442 0.00000 0.32881 -0.44976 + 36 5PZ -1.39703 3.53022 0.00000 -0.80963 0.17659 + 37 3 H 1S -0.09132 -0.12384 0.21450 0.37789 0.05333 + 38 2S -6.64445 -8.41235 14.57061 -1.73195 -0.27752 + 39 3S -1.02428 -1.10820 1.91946 -0.15861 -0.09447 + 40 4PX -0.00756 -0.02128 0.02429 0.03685 0.04691 + 41 4PY 0.00437 -0.00028 -0.02128 -0.02128 0.06722 + 42 4PZ 0.02017 0.01631 -0.02826 0.05828 0.03411 + 43 5PX 2.09584 2.48106 -3.29198 0.28476 0.10391 + 44 5PY -1.21003 -0.42709 2.48106 -0.16440 -0.26978 + 45 5PZ -1.39703 -1.76511 3.05726 -0.80963 -0.08830 + 46 4 H 1S -0.09132 -0.12384 -0.21450 0.37789 0.05333 + 47 2S -6.64445 -8.41235 -14.57061 -1.73195 -0.27752 + 48 3S -1.02428 -1.10820 -1.91946 -0.15861 -0.09447 + 49 4PX 0.00756 0.02128 0.02429 -0.03685 -0.04691 + 50 4PY 0.00437 -0.00028 0.02128 -0.02128 0.06722 + 51 4PZ 0.02017 0.01631 0.02826 0.05828 0.03411 + 52 5PX -2.09584 -2.48106 -3.29198 -0.28476 -0.10391 + 53 5PY -1.21003 -0.42709 -2.48106 -0.16440 -0.26978 + 54 5PZ -1.39703 -1.76511 -3.05726 -0.80963 -0.08830 + 36 37 38 39 40 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.87528 0.89860 0.94177 0.94177 0.97580 + 1 1 P 1S 0.00000 -0.02210 0.00000 0.00000 -0.04183 + 2 2S 0.00000 -0.10843 0.00000 0.00000 -0.21440 + 3 3S 0.00000 -0.53578 0.00000 0.00000 -1.00597 + 4 4S 0.00000 3.85001 0.00000 0.00000 7.55662 + 5 5S 0.00000 -2.84610 0.00000 0.00000 4.44843 + 6 6PX 0.06939 0.00000 0.18557 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.18557 0.00000 + 8 6PZ 0.00000 0.26016 0.00000 0.00000 -0.12173 + 9 7PX -0.35079 0.00000 -1.08417 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 -1.08417 0.00000 + 11 7PZ 0.00000 -1.33538 0.00000 0.00000 0.45410 + 12 8PX 0.18530 0.00000 0.81494 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.81494 0.00000 + 14 8PZ 0.00000 2.33455 0.00000 0.00000 -3.23134 + 15 9PX -0.09420 0.00000 0.14488 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.14488 0.00000 + 17 9PZ 0.00000 0.51291 0.00000 0.00000 -0.85220 + 18 10D 0 0.00000 0.47622 0.00000 0.00000 0.50814 + 19 10D+1 -0.62495 0.00000 0.65528 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.65528 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.11556 0.00000 + 22 10D-2 0.90366 0.00000 0.11556 0.00000 0.00000 + 23 11D 0 0.00000 -1.78529 0.00000 0.00000 -0.60903 + 24 11D+1 0.29279 0.00000 -1.26619 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -1.26619 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.38899 0.00000 + 27 11D-2 -0.53169 0.00000 0.38899 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.02755 0.00000 -0.49042 0.75183 + 29 2S 0.00000 -0.16246 0.00000 2.11657 -4.25103 + 30 3S 0.00000 0.41856 0.00000 0.16819 -0.62559 + 31 4PX 0.09430 0.00000 -0.02094 0.00000 0.00000 + 32 4PY 0.00000 -0.06008 0.00000 0.04992 0.07041 + 33 4PZ 0.00000 -0.02333 0.00000 -0.01225 -0.04000 + 34 5PX -0.20979 0.00000 -1.15486 0.00000 0.00000 + 35 5PY 0.00000 0.13963 0.00000 -1.84315 0.76544 + 36 5PZ 0.00000 -1.28222 0.00000 0.74994 -0.64954 + 37 3 H 1S -0.09236 -0.02755 -0.42472 0.24521 0.75183 + 38 2S 0.48068 -0.16246 1.83300 -1.05828 -4.25103 + 39 3S 0.16362 0.41856 0.14566 -0.08410 -0.62559 + 40 4PX 0.01305 -0.05203 0.03221 -0.03068 0.06098 + 41 4PY 0.04691 0.03004 -0.03068 -0.00322 -0.03521 + 42 4PZ -0.05908 -0.02333 -0.01061 0.00613 -0.04000 + 43 5PX -0.38977 0.12093 -1.67107 0.29804 0.66289 + 44 5PY 0.10391 -0.06982 0.29804 -1.32693 -0.38272 + 45 5PZ 0.15294 -1.28222 0.64947 -0.37497 -0.64954 + 46 4 H 1S 0.09236 -0.02755 0.42472 0.24521 0.75183 + 47 2S -0.48068 -0.16246 -1.83300 -1.05828 -4.25103 + 48 3S -0.16362 0.41856 -0.14566 -0.08410 -0.62559 + 49 4PX 0.01305 0.05203 0.03221 0.03068 -0.06098 + 50 4PY -0.04691 0.03004 0.03068 -0.00322 -0.03521 + 51 4PZ 0.05908 -0.02333 0.01061 0.00613 -0.04000 + 52 5PX -0.38977 -0.12093 -1.67107 -0.29804 -0.66289 + 53 5PY -0.10391 -0.06982 -0.29804 -1.32693 -0.38272 + 54 5PZ -0.15294 -1.28222 -0.64947 -0.37497 -0.64954 + 41 42 43 44 45 + (E)--V (E)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.01915 1.01915 1.28716 1.28716 1.50157 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.15366 + 2 2S 0.00000 0.00000 0.00000 0.00000 -1.32211 + 3 3S 0.00000 0.00000 0.00000 0.00000 -4.68311 + 4 4S 0.00000 0.00000 0.00000 0.00000 27.00403 + 5 5S 0.00000 0.00000 0.00000 0.00000 5.48009 + 6 6PX 0.00000 -0.22107 0.00000 -0.00573 0.00000 + 7 6PY -0.22107 0.00000 -0.00573 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04176 + 9 7PX 0.00000 1.16923 0.00000 -0.15756 0.00000 + 10 7PY 1.16923 0.00000 -0.15756 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.42040 + 12 8PX 0.00000 -18.49961 0.00000 3.28253 0.00000 + 13 8PY -18.49961 0.00000 3.28253 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 -11.81722 + 15 9PX 0.00000 -0.52723 0.00000 -0.03604 0.00000 + 16 9PY -0.52723 0.00000 -0.03604 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.95320 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.32396 + 19 10D+1 0.00000 0.51746 0.00000 -0.84531 0.00000 + 20 10D-1 0.51746 0.00000 -0.84531 0.00000 0.00000 + 21 10D+2 0.52875 0.00000 -0.74989 0.00000 0.00000 + 22 10D-2 0.00000 0.52875 0.00000 -0.74989 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 1.45744 + 24 11D+1 0.00000 5.24842 0.00000 -0.83082 0.00000 + 25 11D-1 5.24842 0.00000 -0.83082 0.00000 0.00000 + 26 11D+2 3.06656 0.00000 0.08618 0.00000 0.00000 + 27 11D-2 0.00000 3.06656 0.00000 0.08618 0.00000 + 28 2 H 1S -0.54971 0.00000 -1.11856 0.00000 -0.41832 + 29 2S 23.13242 0.00000 -2.08945 0.00000 -10.04629 + 30 3S 0.00033 0.00000 -0.16320 0.00000 -0.73920 + 31 4PX 0.00000 0.03585 0.00000 0.05507 0.00000 + 32 4PY -0.12058 0.00000 -0.06044 0.00000 0.04355 + 33 4PZ 0.09520 0.00000 0.07874 0.00000 -0.14659 + 34 5PX 0.00000 0.95327 0.00000 -0.73257 0.00000 + 35 5PY -6.09200 0.00000 0.62536 0.00000 3.41589 + 36 5PZ 4.33438 0.00000 -0.70151 0.00000 -0.84184 + 37 3 H 1S 0.27485 -0.47606 0.55928 -0.96870 -0.41832 + 38 2S -11.56621 20.03326 1.04472 -1.80951 -10.04629 + 39 3S -0.00017 0.00029 0.08160 -0.14133 -0.73920 + 40 4PX 0.06774 -0.08147 0.05002 -0.03156 0.03772 + 41 4PY -0.00325 0.06774 0.02619 0.05002 -0.02178 + 42 4PZ -0.04760 0.08245 -0.03937 0.06819 -0.14659 + 43 5PX 3.05069 -4.33068 -0.58800 0.28587 2.95825 + 44 5PY -0.80805 3.05069 -0.39309 -0.58800 -1.70795 + 45 5PZ -2.16719 3.75368 0.35076 -0.60753 -0.84184 + 46 4 H 1S 0.27485 0.47606 0.55928 0.96870 -0.41832 + 47 2S -11.56621 -20.03326 1.04472 1.80951 -10.04629 + 48 3S -0.00017 -0.00029 0.08160 0.14133 -0.73920 + 49 4PX -0.06774 -0.08147 -0.05002 -0.03156 -0.03772 + 50 4PY -0.00325 -0.06774 0.02619 -0.05002 -0.02178 + 51 4PZ -0.04760 -0.08245 -0.03937 -0.06819 -0.14659 + 52 5PX -3.05069 -4.33068 0.58800 0.28587 -2.95825 + 53 5PY -0.80805 -3.05069 -0.39309 0.58800 -1.70795 + 54 5PZ -2.16719 -3.75368 0.35076 0.60753 -0.84184 + 46 47 48 49 50 + (A2)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 1.77852 1.81076 1.81076 2.00811 2.00811 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 -0.00266 0.00000 -0.02924 + 7 6PY 0.00000 -0.00266 0.00000 -0.02924 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.10222 0.00000 0.22387 + 10 7PY 0.00000 0.10222 0.00000 0.22387 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 -1.92938 0.00000 -2.17441 + 13 8PY 0.00000 -1.92938 0.00000 -2.17441 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.08413 0.00000 -0.03629 + 16 9PY 0.00000 0.08413 0.00000 -0.03629 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 -0.12027 0.00000 0.20743 + 20 10D-1 0.00000 -0.12027 0.00000 0.20743 0.00000 + 21 10D+2 0.00000 -0.00214 0.00000 -0.54347 0.00000 + 22 10D-2 0.00000 0.00000 -0.00214 0.00000 -0.54347 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.78182 0.00000 0.43913 + 25 11D-1 0.00000 0.78182 0.00000 0.43913 0.00000 + 26 11D+2 0.00000 0.38580 0.00000 0.93340 0.00000 + 27 11D-2 0.00000 0.00000 0.38580 0.00000 0.93340 + 28 2 H 1S 0.00000 -0.05822 0.00000 -0.10729 0.00000 + 29 2S 0.00000 2.82291 0.00000 2.93100 0.00000 + 30 3S 0.00000 0.00429 0.00000 0.10608 0.00000 + 31 4PX 0.66261 0.00000 0.39211 0.00000 0.85809 + 32 4PY 0.00000 0.63833 0.00000 -0.01785 0.00000 + 33 4PZ 0.00000 0.58106 0.00000 -0.54381 0.00000 + 34 5PX -0.53004 0.00000 -0.18274 0.00000 -0.47152 + 35 5PY 0.00000 -1.18142 0.00000 -0.63427 0.00000 + 36 5PZ 0.00000 0.02585 0.00000 0.88188 0.00000 + 37 3 H 1S 0.00000 0.02911 -0.05042 0.05365 -0.09292 + 38 2S 0.00000 -1.41145 2.44471 -1.46550 2.53832 + 39 3S 0.00000 -0.00215 0.00372 -0.05304 0.09187 + 40 4PX -0.33130 -0.10662 0.57678 0.37929 0.20113 + 41 4PY -0.57383 0.45367 -0.10662 0.63910 0.37929 + 42 4PZ 0.00000 -0.29053 0.50322 0.27191 -0.47096 + 43 5PX 0.26502 0.43244 -0.93175 0.07047 -0.59359 + 44 5PY 0.45903 -0.43241 0.43244 -0.51221 0.07047 + 45 5PZ 0.00000 -0.01293 0.02239 -0.44094 0.76373 + 46 4 H 1S 0.00000 0.02911 0.05042 0.05365 0.09292 + 47 2S 0.00000 -1.41145 -2.44471 -1.46550 -2.53832 + 48 3S 0.00000 -0.00215 -0.00372 -0.05304 -0.09187 + 49 4PX -0.33130 0.10662 0.57678 -0.37929 0.20113 + 50 4PY 0.57383 0.45367 0.10662 0.63910 -0.37929 + 51 4PZ 0.00000 -0.29053 -0.50322 0.27191 0.47096 + 52 5PX 0.26502 -0.43244 -0.93175 -0.07047 -0.59359 + 53 5PY -0.45903 -0.43241 -0.43244 -0.51221 -0.07047 + 54 5PZ 0.00000 -0.01293 -0.02239 -0.44094 -0.76373 + 51 52 53 54 + (A1)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 2.04214 2.34380 2.37817 2.37817 + 1 1 P 1S -0.05537 0.02923 0.00000 0.00000 + 2 2S -0.32000 -0.20250 0.00000 0.00000 + 3 3S -1.45429 0.19384 0.00000 0.00000 + 4 4S 7.38740 2.45408 0.00000 0.00000 + 5 5S 1.09565 1.12150 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.19178 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.19178 + 8 6PZ -0.00742 0.13984 0.00000 0.00000 + 9 7PX 0.00000 0.00000 -0.95681 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.95681 + 11 7PZ 0.16673 -0.65756 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.25321 0.00000 + 13 8PY 0.00000 0.00000 0.00000 -0.25321 + 14 8PZ -2.60632 -1.26592 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.38584 0.00000 + 16 9PY 0.00000 0.00000 0.00000 -0.38584 + 17 9PZ 0.05586 -0.24819 0.00000 0.00000 + 18 10D 0 0.47716 0.13918 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.95704 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 -0.95704 + 21 10D+2 0.00000 0.00000 0.00000 -0.56841 + 22 10D-2 0.00000 0.00000 0.56841 0.00000 + 23 11D 0 -0.25927 0.12448 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 -0.32060 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.32060 + 26 11D+2 0.00000 0.00000 0.00000 0.15255 + 27 11D-2 0.00000 0.00000 -0.15255 0.00000 + 28 2 H 1S -0.06159 -0.27500 0.00000 -0.67630 + 29 2S -2.56233 -1.24896 0.00000 0.32443 + 30 3S -0.15326 -0.11708 0.00000 0.63841 + 31 4PX 0.00000 0.00000 0.35727 0.00000 + 32 4PY 0.10629 0.80872 0.00000 0.95757 + 33 4PZ 0.69128 -0.13596 0.00000 -0.71330 + 34 5PX 0.00000 0.00000 -0.17032 0.00000 + 35 5PY 0.73913 0.08771 0.00000 -0.25312 + 36 5PZ -0.76889 -0.01863 0.00000 0.21185 + 37 3 H 1S -0.06159 -0.27500 0.58569 0.33815 + 38 2S -2.56233 -1.24896 -0.28096 -0.16221 + 39 3S -0.15326 -0.11708 -0.55288 -0.31920 + 40 4PX 0.09205 0.70037 -0.62886 -0.56934 + 41 4PY -0.05314 -0.40436 0.56934 -0.02856 + 42 4PZ 0.69128 -0.13596 0.61774 0.35665 + 43 5PX 0.64011 0.07596 0.14726 0.18335 + 44 5PY -0.36956 -0.04385 -0.18335 0.06446 + 45 5PZ -0.76889 -0.01863 -0.18347 -0.10592 + 46 4 H 1S -0.06159 -0.27500 -0.58569 0.33815 + 47 2S -2.56233 -1.24896 0.28096 -0.16221 + 48 3S -0.15326 -0.11708 0.55288 -0.31920 + 49 4PX -0.09205 -0.70037 -0.62886 0.56934 + 50 4PY -0.05314 -0.40436 -0.56934 -0.02856 + 51 4PZ 0.69128 -0.13596 -0.61774 0.35665 + 52 5PX -0.64011 -0.07596 0.14726 -0.18335 + 53 5PY -0.36956 -0.04385 0.18335 0.06446 + 54 5PZ -0.76889 -0.01863 0.18347 -0.10592 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.07973 + 2 2S -0.30195 1.14701 + 3 3S 0.02177 -0.07914 0.22682 + 4 4S 0.05182 -0.21750 0.22422 0.28564 + 5 5S 0.00353 -0.01610 0.01033 0.02239 0.00303 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00345 0.01317 -0.02731 -0.05932 -0.00701 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00896 -0.03641 0.06318 0.15583 0.02390 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00302 -0.00688 0.07386 0.14477 0.02000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00070 -0.00240 0.00830 0.01532 0.00201 + 18 10D 0 -0.00033 0.00130 -0.00230 -0.00341 -0.00036 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00041 -0.00194 -0.00086 -0.00274 -0.00050 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764 + 29 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573 + 30 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00092 0.00363 -0.00553 -0.00213 0.00054 + 33 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00211 -0.01003 0.00078 0.00349 0.00049 + 36 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032 + 37 3 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764 + 38 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573 + 39 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036 + 40 4PX -0.00079 0.00314 -0.00479 -0.00184 0.00047 + 41 4PY 0.00046 -0.00181 0.00277 0.00106 -0.00027 + 42 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021 + 43 5PX 0.00182 -0.00869 0.00068 0.00302 0.00042 + 44 5PY -0.00105 0.00502 -0.00039 -0.00174 -0.00024 + 45 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032 + 46 4 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764 + 47 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573 + 48 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036 + 49 4PX 0.00079 -0.00314 0.00479 0.00184 -0.00047 + 50 4PY 0.00046 -0.00181 0.00277 0.00106 -0.00027 + 51 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021 + 52 5PX -0.00182 0.00869 -0.00068 -0.00302 -0.00042 + 53 5PY -0.00105 0.00502 -0.00039 -0.00174 -0.00024 + 54 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032 + 6 7 8 9 10 + 6 6PX 1.01793 + 7 6PY 0.00000 1.01793 + 8 6PZ 0.00000 0.00000 1.03077 + 9 7PX -0.04248 0.00000 0.00000 0.12848 + 10 7PY 0.00000 -0.04248 0.00000 0.00000 0.12848 + 11 7PZ 0.00000 0.00000 -0.07312 0.00000 0.00000 + 12 8PX -0.07663 0.00000 0.00000 0.13312 0.00000 + 13 8PY 0.00000 -0.07663 0.00000 0.00000 0.13312 + 14 8PZ 0.00000 0.00000 -0.08278 0.00000 0.00000 + 15 9PX 0.00044 0.00000 0.00000 -0.00056 0.00000 + 16 9PY 0.00000 0.00044 0.00000 0.00000 -0.00056 + 17 9PZ 0.00000 0.00000 -0.00788 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00066 0.00000 0.00000 + 19 10D+1 0.01248 0.00000 0.00000 -0.02761 0.00000 + 20 10D-1 0.00000 0.01248 0.00000 0.00000 -0.02761 + 21 10D+2 0.00000 0.00956 0.00000 0.00000 -0.02028 + 22 10D-2 0.00956 0.00000 0.00000 -0.02028 0.00000 + 23 11D 0 0.00000 0.00000 0.00381 0.00000 0.00000 + 24 11D+1 0.01530 0.00000 0.00000 -0.02339 0.00000 + 25 11D-1 0.00000 0.01530 0.00000 0.00000 -0.02339 + 26 11D+2 0.00000 0.00733 0.00000 0.00000 -0.01217 + 27 11D-2 0.00733 0.00000 0.00000 -0.01217 0.00000 + 28 2 H 1S 0.00000 -0.06134 0.03406 0.00000 0.12851 + 29 2S 0.00000 0.01156 0.01761 0.00000 -0.00044 + 30 3S 0.00000 -0.00487 0.00084 0.00000 0.00858 + 31 4PX -0.00116 0.00000 0.00000 0.00221 0.00000 + 32 4PY 0.00000 0.00230 -0.00245 0.00000 -0.00498 + 33 4PZ 0.00000 -0.00240 -0.00059 0.00000 0.00518 + 34 5PX 0.00350 0.00000 0.00000 -0.00416 0.00000 + 35 5PY 0.00000 -0.00893 -0.00044 0.00000 0.01493 + 36 5PZ 0.00000 0.00652 0.00173 0.00000 -0.01015 + 37 3 H 1S -0.05312 0.03067 0.03406 0.11129 -0.06425 + 38 2S 0.01001 -0.00578 0.01761 -0.00038 0.00022 + 39 3S -0.00422 0.00243 0.00084 0.00743 -0.00429 + 40 4PX 0.00143 -0.00150 -0.00212 -0.00319 0.00311 + 41 4PY -0.00150 -0.00030 0.00123 0.00311 0.00041 + 42 4PZ -0.00208 0.00120 -0.00059 0.00449 -0.00259 + 43 5PX -0.00582 0.00538 -0.00038 0.01016 -0.00827 + 44 5PY 0.00538 0.00039 0.00022 -0.00827 0.00061 + 45 5PZ 0.00565 -0.00326 0.00173 -0.00879 0.00508 + 46 4 H 1S 0.05312 0.03067 0.03406 -0.11129 -0.06425 + 47 2S -0.01001 -0.00578 0.01761 0.00038 0.00022 + 48 3S 0.00422 0.00243 0.00084 -0.00743 -0.00429 + 49 4PX 0.00143 0.00150 0.00212 -0.00319 -0.00311 + 50 4PY 0.00150 -0.00030 0.00123 -0.00311 0.00041 + 51 4PZ 0.00208 0.00120 -0.00059 -0.00449 -0.00259 + 52 5PX -0.00582 -0.00538 0.00038 0.01016 0.00827 + 53 5PY -0.00538 0.00039 0.00022 0.00827 0.00061 + 54 5PZ -0.00565 -0.00326 0.00173 0.00879 0.00508 + 11 12 13 14 15 + 11 7PZ 0.19764 + 12 8PX 0.00000 0.13899 + 13 8PY 0.00000 0.00000 0.13899 + 14 8PZ 0.16595 0.00000 0.00000 0.14271 + 15 9PX 0.00000 -0.00058 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00058 0.00000 0.00000 + 17 9PZ 0.01641 0.00000 0.00000 0.01417 0.00000 + 18 10D 0 -0.00277 0.00000 0.00000 -0.00245 0.00000 + 19 10D+1 0.00000 -0.02871 0.00000 0.00000 0.00012 + 20 10D-1 0.00000 0.00000 -0.02871 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.02111 0.00000 0.00000 + 22 10D-2 0.00000 -0.02111 0.00000 0.00000 0.00009 + 23 11D 0 -0.00448 0.00000 0.00000 -0.00382 0.00000 + 24 11D+1 0.00000 -0.02448 0.00000 0.00000 0.00010 + 25 11D-1 0.00000 0.00000 -0.02448 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.01272 0.00000 0.00000 + 27 11D-2 0.00000 -0.01272 0.00000 0.00000 0.00005 + 28 2 H 1S -0.07211 0.00000 0.13376 -0.05425 0.00000 + 29 2S -0.04613 0.00000 -0.00083 -0.03710 0.00000 + 30 3S -0.00292 0.00000 0.00896 -0.00236 0.00000 + 31 4PX 0.00000 0.00230 0.00000 0.00000 -0.00001 + 32 4PY 0.00541 0.00000 -0.00518 0.00389 0.00000 + 33 4PZ 0.00101 0.00000 0.00539 0.00133 0.00000 + 34 5PX 0.00000 -0.00438 0.00000 0.00000 0.00002 + 35 5PY 0.00328 0.00000 0.01560 0.00245 0.00000 + 36 5PZ -0.00239 0.00000 -0.01062 -0.00191 0.00000 + 37 3 H 1S -0.07211 0.11584 -0.06688 -0.05425 -0.00049 + 38 2S -0.04613 -0.00072 0.00041 -0.03710 0.00000 + 39 3S -0.00292 0.00776 -0.00448 -0.00236 -0.00003 + 40 4PX 0.00469 -0.00331 0.00324 0.00337 0.00001 + 41 4PY -0.00271 0.00324 0.00043 -0.00194 -0.00001 + 42 4PZ 0.00101 0.00467 -0.00270 0.00133 -0.00002 + 43 5PX 0.00284 0.01060 -0.00865 0.00212 -0.00004 + 44 5PY -0.00164 -0.00865 0.00061 -0.00123 0.00004 + 45 5PZ -0.00239 -0.00920 0.00531 -0.00191 0.00004 + 46 4 H 1S -0.07211 -0.11584 -0.06688 -0.05425 0.00049 + 47 2S -0.04613 0.00072 0.00041 -0.03710 0.00000 + 48 3S -0.00292 -0.00776 -0.00448 -0.00236 0.00003 + 49 4PX -0.00469 -0.00331 -0.00324 -0.00337 0.00001 + 50 4PY -0.00271 -0.00324 0.00043 -0.00194 0.00001 + 51 4PZ 0.00101 -0.00467 -0.00270 0.00133 0.00002 + 52 5PX -0.00284 0.01060 0.00865 -0.00212 -0.00004 + 53 5PY -0.00164 0.00865 0.00061 -0.00123 -0.00004 + 54 5PZ -0.00239 0.00920 0.00531 -0.00191 -0.00004 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00141 + 18 10D 0 0.00000 -0.00025 0.00005 + 19 10D+1 0.00000 0.00000 0.00000 0.00594 + 20 10D-1 0.00012 0.00000 0.00000 0.00000 0.00594 + 21 10D+2 0.00009 0.00000 0.00000 0.00000 0.00437 + 22 10D-2 0.00000 0.00000 0.00000 0.00437 0.00000 + 23 11D 0 0.00000 -0.00037 0.00006 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00505 0.00000 + 25 11D-1 0.00010 0.00000 0.00000 0.00000 0.00505 + 26 11D+2 0.00005 0.00000 0.00000 0.00000 0.00263 + 27 11D-2 0.00000 0.00000 0.00000 0.00263 0.00000 + 28 2 H 1S -0.00056 -0.00501 0.00053 0.00000 -0.02768 + 29 2S 0.00000 -0.00366 0.00059 0.00000 0.00013 + 30 3S -0.00004 -0.00023 0.00004 0.00000 -0.00185 + 31 4PX 0.00000 0.00000 0.00000 -0.00048 0.00000 + 32 4PY 0.00002 0.00035 -0.00003 0.00000 0.00107 + 33 4PZ -0.00002 0.00016 -0.00005 0.00000 -0.00112 + 34 5PX 0.00000 0.00000 0.00000 0.00090 0.00000 + 35 5PY -0.00007 0.00025 -0.00005 0.00000 -0.00322 + 36 5PZ 0.00004 -0.00019 0.00003 0.00000 0.00219 + 37 3 H 1S 0.00028 -0.00501 0.00053 -0.02397 0.01384 + 38 2S 0.00000 -0.00366 0.00059 0.00012 -0.00007 + 39 3S 0.00002 -0.00023 0.00004 -0.00160 0.00093 + 40 4PX -0.00001 0.00030 -0.00002 0.00069 -0.00067 + 41 4PY 0.00000 -0.00017 0.00001 -0.00067 -0.00009 + 42 4PZ 0.00001 0.00016 -0.00005 -0.00097 0.00056 + 43 5PX 0.00004 0.00022 -0.00004 -0.00219 0.00178 + 44 5PY 0.00000 -0.00013 0.00002 0.00178 -0.00013 + 45 5PZ -0.00002 -0.00019 0.00003 0.00190 -0.00110 + 46 4 H 1S 0.00028 -0.00501 0.00053 0.02397 0.01384 + 47 2S 0.00000 -0.00366 0.00059 -0.00012 -0.00007 + 48 3S 0.00002 -0.00023 0.00004 0.00160 0.00093 + 49 4PX 0.00001 -0.00030 0.00002 0.00069 0.00067 + 50 4PY 0.00000 -0.00017 0.00001 0.00067 -0.00009 + 51 4PZ 0.00001 0.00016 -0.00005 0.00097 0.00056 + 52 5PX -0.00004 -0.00022 0.00004 -0.00219 -0.00178 + 53 5PY 0.00000 -0.00013 0.00002 -0.00178 -0.00013 + 54 5PZ -0.00002 -0.00019 0.00003 -0.00190 -0.00110 + 21 22 23 24 25 + 21 10D+2 0.00321 + 22 10D-2 0.00000 0.00321 + 23 11D 0 0.00000 0.00000 0.00011 + 24 11D+1 0.00000 0.00371 0.00000 0.00432 + 25 11D-1 0.00371 0.00000 0.00000 0.00000 0.00432 + 26 11D+2 0.00193 0.00000 0.00000 0.00000 0.00224 + 27 11D-2 0.00000 0.00193 0.00000 0.00224 0.00000 + 28 2 H 1S -0.02034 0.00000 0.00188 0.00000 -0.02354 + 29 2S 0.00010 0.00000 0.00101 0.00000 0.00017 + 30 3S -0.00136 0.00000 0.00007 0.00000 -0.00158 + 31 4PX 0.00000 -0.00035 0.00000 -0.00041 0.00000 + 32 4PY 0.00079 0.00000 -0.00015 0.00000 0.00091 + 33 4PZ -0.00082 0.00000 0.00000 0.00000 -0.00095 + 34 5PX 0.00000 0.00066 0.00000 0.00077 0.00000 + 35 5PY -0.00237 0.00000 -0.00005 0.00000 -0.00275 + 36 5PZ 0.00161 0.00000 0.00005 0.00000 0.00187 + 37 3 H 1S 0.01017 -0.01761 0.00188 -0.02038 0.01177 + 38 2S -0.00005 0.00009 0.00101 0.00014 -0.00008 + 39 3S 0.00068 -0.00118 0.00007 -0.00137 0.00079 + 40 4PX -0.00049 0.00050 -0.00013 0.00058 -0.00057 + 41 4PY -0.00007 -0.00049 0.00007 -0.00057 -0.00008 + 42 4PZ 0.00041 -0.00071 0.00000 -0.00082 0.00047 + 43 5PX 0.00131 -0.00161 -0.00004 -0.00187 0.00152 + 44 5PY -0.00009 0.00131 0.00003 0.00152 -0.00011 + 45 5PZ -0.00081 0.00140 0.00005 0.00162 -0.00094 + 46 4 H 1S 0.01017 0.01761 0.00188 0.02038 0.01177 + 47 2S -0.00005 -0.00009 0.00101 -0.00014 -0.00008 + 48 3S 0.00068 0.00118 0.00007 0.00137 0.00079 + 49 4PX 0.00049 0.00050 0.00013 0.00058 0.00057 + 50 4PY -0.00007 0.00049 0.00007 0.00057 -0.00008 + 51 4PZ 0.00041 0.00071 0.00000 0.00082 0.00047 + 52 5PX -0.00131 -0.00161 0.00004 -0.00187 -0.00152 + 53 5PY -0.00009 -0.00131 0.00003 -0.00152 -0.00011 + 54 5PZ -0.00081 -0.00140 0.00005 -0.00162 -0.00094 + 26 27 28 29 30 + 26 11D+2 0.00116 + 27 11D-2 0.00000 0.00116 + 28 2 H 1S -0.01224 0.00000 0.17858 + 29 2S 0.00008 0.00000 0.01875 0.01196 + 30 3S -0.00082 0.00000 0.00987 0.00068 0.00062 + 31 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000 + 32 4PY 0.00047 0.00000 -0.00944 -0.00150 -0.00043 + 33 4PZ -0.00049 0.00000 0.00661 -0.00007 0.00035 + 34 5PX 0.00000 0.00040 0.00000 0.00000 0.00000 + 35 5PY -0.00143 0.00000 0.01387 -0.00111 0.00095 + 36 5PZ 0.00097 0.00000 -0.00932 0.00072 -0.00065 + 37 3 H 1S 0.00612 -0.01060 -0.01475 0.01973 -0.00306 + 38 2S -0.00004 0.00007 0.01973 0.01177 0.00076 + 39 3S 0.00041 -0.00071 -0.00306 0.00076 -0.00024 + 40 4PX -0.00030 0.00030 -0.00072 -0.00133 0.00012 + 41 4PY -0.00004 -0.00030 0.00263 0.00076 0.00008 + 42 4PZ 0.00025 -0.00043 -0.00118 -0.00004 -0.00017 + 43 5PX 0.00079 -0.00097 -0.00930 -0.00082 -0.00061 + 44 5PY -0.00006 0.00079 0.00117 0.00051 0.00007 + 45 5PZ -0.00049 0.00084 0.00600 0.00062 0.00038 + 46 4 H 1S 0.00612 0.01060 -0.01475 0.01973 -0.00306 + 47 2S -0.00004 -0.00007 0.01973 0.01177 0.00076 + 48 3S 0.00041 0.00071 -0.00306 0.00076 -0.00024 + 49 4PX 0.00030 0.00030 0.00072 0.00133 -0.00012 + 50 4PY -0.00004 0.00030 0.00263 0.00076 0.00008 + 51 4PZ 0.00025 0.00043 -0.00118 -0.00004 -0.00017 + 52 5PX -0.00079 -0.00097 0.00930 0.00082 0.00061 + 53 5PY -0.00006 -0.00079 0.00117 0.00051 0.00007 + 54 5PZ -0.00049 -0.00084 0.00600 0.00062 0.00038 + 31 32 33 34 35 + 31 4PX 0.00004 + 32 4PY 0.00000 0.00060 + 33 4PZ 0.00000 -0.00036 0.00035 + 34 5PX -0.00007 0.00000 0.00000 0.00014 + 35 5PY 0.00000 -0.00050 0.00063 0.00000 0.00189 + 36 5PZ 0.00000 0.00033 -0.00042 0.00000 -0.00126 + 37 3 H 1S 0.00192 -0.00194 -0.00118 -0.00364 -0.00864 + 38 2S -0.00001 -0.00153 -0.00004 0.00003 -0.00096 + 39 3S 0.00013 0.00007 -0.00017 -0.00024 -0.00056 + 40 4PX -0.00005 0.00023 -0.00001 0.00010 0.00043 + 41 4PY 0.00005 -0.00022 0.00010 -0.00010 0.00001 + 42 4PZ 0.00008 -0.00006 0.00004 -0.00015 -0.00028 + 43 5PX 0.00018 0.00039 -0.00031 -0.00033 -0.00085 + 44 5PY -0.00014 -0.00006 0.00001 0.00027 0.00000 + 45 5PZ -0.00015 -0.00026 0.00019 0.00029 0.00053 + 46 4 H 1S -0.00192 -0.00194 -0.00118 0.00364 -0.00864 + 47 2S 0.00001 -0.00153 -0.00004 -0.00003 -0.00096 + 48 3S -0.00013 0.00007 -0.00017 0.00024 -0.00056 + 49 4PX -0.00005 -0.00023 0.00001 0.00010 -0.00043 + 50 4PY -0.00005 -0.00022 0.00010 0.00010 0.00001 + 51 4PZ -0.00008 -0.00006 0.00004 0.00015 -0.00028 + 52 5PX 0.00018 -0.00039 0.00031 -0.00033 0.00085 + 53 5PY 0.00014 -0.00006 0.00001 -0.00027 0.00000 + 54 5PZ 0.00015 -0.00026 0.00019 -0.00029 0.00053 + 36 37 38 39 40 + 36 5PZ 0.00085 + 37 3 H 1S 0.00600 0.17858 + 38 2S 0.00062 0.01875 0.01196 + 39 3S 0.00038 0.00987 0.00068 0.00062 + 40 4PX -0.00030 -0.00817 -0.00130 -0.00038 0.00046 + 41 4PY 0.00000 0.00472 0.00075 0.00022 -0.00024 + 42 4PZ 0.00019 0.00661 -0.00007 0.00035 -0.00031 + 43 5PX 0.00060 0.01201 -0.00096 0.00082 -0.00039 + 44 5PY -0.00001 -0.00694 0.00055 -0.00047 0.00019 + 45 5PZ -0.00037 -0.00932 0.00072 -0.00065 0.00029 + 46 4 H 1S 0.00600 -0.01475 0.01973 -0.00306 -0.00264 + 47 2S 0.00062 0.01973 0.01177 0.00076 -0.00132 + 48 3S 0.00038 -0.00306 0.00076 -0.00024 -0.00001 + 49 4PX 0.00030 0.00264 0.00132 0.00001 -0.00030 + 50 4PY 0.00000 -0.00069 0.00078 -0.00015 -0.00009 + 51 4PZ 0.00019 -0.00118 -0.00004 -0.00017 -0.00009 + 52 5PX -0.00060 0.00566 0.00085 0.00036 -0.00011 + 53 5PY -0.00001 0.00747 0.00045 0.00049 -0.00023 + 54 5PZ -0.00037 0.00600 0.00062 0.00038 -0.00015 + 41 42 43 44 45 + 41 4PY 0.00018 + 42 4PZ 0.00018 0.00035 + 43 5PX 0.00019 0.00054 0.00145 + 44 5PY -0.00018 -0.00031 -0.00076 0.00058 + 45 5PZ -0.00016 -0.00042 -0.00109 0.00063 0.00085 + 46 4 H 1S -0.00069 -0.00118 -0.00566 0.00747 0.00600 + 47 2S 0.00078 -0.00004 -0.00085 0.00045 0.00062 + 48 3S -0.00015 -0.00017 -0.00036 0.00049 0.00038 + 49 4PX 0.00009 0.00009 -0.00011 0.00023 0.00015 + 50 4PY 0.00003 -0.00004 -0.00031 0.00022 0.00026 + 51 4PZ -0.00004 0.00004 -0.00017 0.00027 0.00019 + 52 5PX 0.00031 0.00017 0.00017 -0.00056 -0.00031 + 53 5PY 0.00022 0.00027 0.00056 -0.00050 -0.00052 + 54 5PZ 0.00026 0.00019 0.00031 -0.00052 -0.00037 + 46 47 48 49 50 + 46 4 H 1S 0.17858 + 47 2S 0.01875 0.01196 + 48 3S 0.00987 0.00068 0.00062 + 49 4PX 0.00817 0.00130 0.00038 0.00046 + 50 4PY 0.00472 0.00075 0.00022 0.00024 0.00018 + 51 4PZ 0.00661 -0.00007 0.00035 0.00031 0.00018 + 52 5PX -0.01201 0.00096 -0.00082 -0.00039 -0.00019 + 53 5PY -0.00694 0.00055 -0.00047 -0.00019 -0.00018 + 54 5PZ -0.00932 0.00072 -0.00065 -0.00029 -0.00016 + 51 52 53 54 + 51 4PZ 0.00035 + 52 5PX -0.00054 0.00145 + 53 5PY -0.00031 0.00076 0.00058 + 54 5PZ -0.00042 0.00109 0.00063 0.00085 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.07973 + 2 2S -0.30195 1.14701 + 3 3S 0.02177 -0.07914 0.22682 + 4 4S 0.05182 -0.21750 0.22422 0.28564 + 5 5S 0.00353 -0.01610 0.01033 0.02239 0.00303 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00345 0.01317 -0.02731 -0.05932 -0.00701 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00896 -0.03641 0.06318 0.15583 0.02390 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00302 -0.00688 0.07386 0.14477 0.02000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00070 -0.00240 0.00830 0.01532 0.00201 + 18 10D 0 -0.00033 0.00130 -0.00230 -0.00341 -0.00036 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00041 -0.00194 -0.00086 -0.00274 -0.00050 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764 + 29 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573 + 30 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00092 0.00363 -0.00553 -0.00213 0.00054 + 33 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00211 -0.01003 0.00078 0.00349 0.00049 + 36 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032 + 37 3 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764 + 38 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573 + 39 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036 + 40 4PX -0.00079 0.00314 -0.00479 -0.00184 0.00047 + 41 4PY 0.00046 -0.00181 0.00277 0.00106 -0.00027 + 42 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021 + 43 5PX 0.00182 -0.00869 0.00068 0.00302 0.00042 + 44 5PY -0.00105 0.00502 -0.00039 -0.00174 -0.00024 + 45 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032 + 46 4 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764 + 47 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573 + 48 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036 + 49 4PX 0.00079 -0.00314 0.00479 0.00184 -0.00047 + 50 4PY 0.00046 -0.00181 0.00277 0.00106 -0.00027 + 51 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021 + 52 5PX -0.00182 0.00869 -0.00068 -0.00302 -0.00042 + 53 5PY -0.00105 0.00502 -0.00039 -0.00174 -0.00024 + 54 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032 + 6 7 8 9 10 + 6 6PX 1.01793 + 7 6PY 0.00000 1.01793 + 8 6PZ 0.00000 0.00000 1.03077 + 9 7PX -0.04248 0.00000 0.00000 0.12848 + 10 7PY 0.00000 -0.04248 0.00000 0.00000 0.12848 + 11 7PZ 0.00000 0.00000 -0.07312 0.00000 0.00000 + 12 8PX -0.07663 0.00000 0.00000 0.13312 0.00000 + 13 8PY 0.00000 -0.07663 0.00000 0.00000 0.13312 + 14 8PZ 0.00000 0.00000 -0.08278 0.00000 0.00000 + 15 9PX 0.00044 0.00000 0.00000 -0.00056 0.00000 + 16 9PY 0.00000 0.00044 0.00000 0.00000 -0.00056 + 17 9PZ 0.00000 0.00000 -0.00788 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00066 0.00000 0.00000 + 19 10D+1 0.01248 0.00000 0.00000 -0.02761 0.00000 + 20 10D-1 0.00000 0.01248 0.00000 0.00000 -0.02761 + 21 10D+2 0.00000 0.00956 0.00000 0.00000 -0.02028 + 22 10D-2 0.00956 0.00000 0.00000 -0.02028 0.00000 + 23 11D 0 0.00000 0.00000 0.00381 0.00000 0.00000 + 24 11D+1 0.01530 0.00000 0.00000 -0.02339 0.00000 + 25 11D-1 0.00000 0.01530 0.00000 0.00000 -0.02339 + 26 11D+2 0.00000 0.00733 0.00000 0.00000 -0.01217 + 27 11D-2 0.00733 0.00000 0.00000 -0.01217 0.00000 + 28 2 H 1S 0.00000 -0.06134 0.03406 0.00000 0.12851 + 29 2S 0.00000 0.01156 0.01761 0.00000 -0.00044 + 30 3S 0.00000 -0.00487 0.00084 0.00000 0.00858 + 31 4PX -0.00116 0.00000 0.00000 0.00221 0.00000 + 32 4PY 0.00000 0.00230 -0.00245 0.00000 -0.00498 + 33 4PZ 0.00000 -0.00240 -0.00059 0.00000 0.00518 + 34 5PX 0.00350 0.00000 0.00000 -0.00416 0.00000 + 35 5PY 0.00000 -0.00893 -0.00044 0.00000 0.01493 + 36 5PZ 0.00000 0.00652 0.00173 0.00000 -0.01015 + 37 3 H 1S -0.05312 0.03067 0.03406 0.11129 -0.06425 + 38 2S 0.01001 -0.00578 0.01761 -0.00038 0.00022 + 39 3S -0.00422 0.00243 0.00084 0.00743 -0.00429 + 40 4PX 0.00143 -0.00150 -0.00212 -0.00319 0.00311 + 41 4PY -0.00150 -0.00030 0.00123 0.00311 0.00041 + 42 4PZ -0.00208 0.00120 -0.00059 0.00449 -0.00259 + 43 5PX -0.00582 0.00538 -0.00038 0.01016 -0.00827 + 44 5PY 0.00538 0.00039 0.00022 -0.00827 0.00061 + 45 5PZ 0.00565 -0.00326 0.00173 -0.00879 0.00508 + 46 4 H 1S 0.05312 0.03067 0.03406 -0.11129 -0.06425 + 47 2S -0.01001 -0.00578 0.01761 0.00038 0.00022 + 48 3S 0.00422 0.00243 0.00084 -0.00743 -0.00429 + 49 4PX 0.00143 0.00150 0.00212 -0.00319 -0.00311 + 50 4PY 0.00150 -0.00030 0.00123 -0.00311 0.00041 + 51 4PZ 0.00208 0.00120 -0.00059 -0.00449 -0.00259 + 52 5PX -0.00582 -0.00538 0.00038 0.01016 0.00827 + 53 5PY -0.00538 0.00039 0.00022 0.00827 0.00061 + 54 5PZ -0.00565 -0.00326 0.00173 0.00879 0.00508 + 11 12 13 14 15 + 11 7PZ 0.19764 + 12 8PX 0.00000 0.13899 + 13 8PY 0.00000 0.00000 0.13899 + 14 8PZ 0.16595 0.00000 0.00000 0.14271 + 15 9PX 0.00000 -0.00058 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00058 0.00000 0.00000 + 17 9PZ 0.01641 0.00000 0.00000 0.01417 0.00000 + 18 10D 0 -0.00277 0.00000 0.00000 -0.00245 0.00000 + 19 10D+1 0.00000 -0.02871 0.00000 0.00000 0.00012 + 20 10D-1 0.00000 0.00000 -0.02871 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.02111 0.00000 0.00000 + 22 10D-2 0.00000 -0.02111 0.00000 0.00000 0.00009 + 23 11D 0 -0.00448 0.00000 0.00000 -0.00382 0.00000 + 24 11D+1 0.00000 -0.02448 0.00000 0.00000 0.00010 + 25 11D-1 0.00000 0.00000 -0.02448 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.01272 0.00000 0.00000 + 27 11D-2 0.00000 -0.01272 0.00000 0.00000 0.00005 + 28 2 H 1S -0.07211 0.00000 0.13376 -0.05425 0.00000 + 29 2S -0.04613 0.00000 -0.00083 -0.03710 0.00000 + 30 3S -0.00292 0.00000 0.00896 -0.00236 0.00000 + 31 4PX 0.00000 0.00230 0.00000 0.00000 -0.00001 + 32 4PY 0.00541 0.00000 -0.00518 0.00389 0.00000 + 33 4PZ 0.00101 0.00000 0.00539 0.00133 0.00000 + 34 5PX 0.00000 -0.00438 0.00000 0.00000 0.00002 + 35 5PY 0.00328 0.00000 0.01560 0.00245 0.00000 + 36 5PZ -0.00239 0.00000 -0.01062 -0.00191 0.00000 + 37 3 H 1S -0.07211 0.11584 -0.06688 -0.05425 -0.00049 + 38 2S -0.04613 -0.00072 0.00041 -0.03710 0.00000 + 39 3S -0.00292 0.00776 -0.00448 -0.00236 -0.00003 + 40 4PX 0.00469 -0.00331 0.00324 0.00337 0.00001 + 41 4PY -0.00271 0.00324 0.00043 -0.00194 -0.00001 + 42 4PZ 0.00101 0.00467 -0.00270 0.00133 -0.00002 + 43 5PX 0.00284 0.01060 -0.00865 0.00212 -0.00004 + 44 5PY -0.00164 -0.00865 0.00061 -0.00123 0.00004 + 45 5PZ -0.00239 -0.00920 0.00531 -0.00191 0.00004 + 46 4 H 1S -0.07211 -0.11584 -0.06688 -0.05425 0.00049 + 47 2S -0.04613 0.00072 0.00041 -0.03710 0.00000 + 48 3S -0.00292 -0.00776 -0.00448 -0.00236 0.00003 + 49 4PX -0.00469 -0.00331 -0.00324 -0.00337 0.00001 + 50 4PY -0.00271 -0.00324 0.00043 -0.00194 0.00001 + 51 4PZ 0.00101 -0.00467 -0.00270 0.00133 0.00002 + 52 5PX -0.00284 0.01060 0.00865 -0.00212 -0.00004 + 53 5PY -0.00164 0.00865 0.00061 -0.00123 -0.00004 + 54 5PZ -0.00239 0.00920 0.00531 -0.00191 -0.00004 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00141 + 18 10D 0 0.00000 -0.00025 0.00005 + 19 10D+1 0.00000 0.00000 0.00000 0.00594 + 20 10D-1 0.00012 0.00000 0.00000 0.00000 0.00594 + 21 10D+2 0.00009 0.00000 0.00000 0.00000 0.00437 + 22 10D-2 0.00000 0.00000 0.00000 0.00437 0.00000 + 23 11D 0 0.00000 -0.00037 0.00006 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00505 0.00000 + 25 11D-1 0.00010 0.00000 0.00000 0.00000 0.00505 + 26 11D+2 0.00005 0.00000 0.00000 0.00000 0.00263 + 27 11D-2 0.00000 0.00000 0.00000 0.00263 0.00000 + 28 2 H 1S -0.00056 -0.00501 0.00053 0.00000 -0.02768 + 29 2S 0.00000 -0.00366 0.00059 0.00000 0.00013 + 30 3S -0.00004 -0.00023 0.00004 0.00000 -0.00185 + 31 4PX 0.00000 0.00000 0.00000 -0.00048 0.00000 + 32 4PY 0.00002 0.00035 -0.00003 0.00000 0.00107 + 33 4PZ -0.00002 0.00016 -0.00005 0.00000 -0.00112 + 34 5PX 0.00000 0.00000 0.00000 0.00090 0.00000 + 35 5PY -0.00007 0.00025 -0.00005 0.00000 -0.00322 + 36 5PZ 0.00004 -0.00019 0.00003 0.00000 0.00219 + 37 3 H 1S 0.00028 -0.00501 0.00053 -0.02397 0.01384 + 38 2S 0.00000 -0.00366 0.00059 0.00012 -0.00007 + 39 3S 0.00002 -0.00023 0.00004 -0.00160 0.00093 + 40 4PX -0.00001 0.00030 -0.00002 0.00069 -0.00067 + 41 4PY 0.00000 -0.00017 0.00001 -0.00067 -0.00009 + 42 4PZ 0.00001 0.00016 -0.00005 -0.00097 0.00056 + 43 5PX 0.00004 0.00022 -0.00004 -0.00219 0.00178 + 44 5PY 0.00000 -0.00013 0.00002 0.00178 -0.00013 + 45 5PZ -0.00002 -0.00019 0.00003 0.00190 -0.00110 + 46 4 H 1S 0.00028 -0.00501 0.00053 0.02397 0.01384 + 47 2S 0.00000 -0.00366 0.00059 -0.00012 -0.00007 + 48 3S 0.00002 -0.00023 0.00004 0.00160 0.00093 + 49 4PX 0.00001 -0.00030 0.00002 0.00069 0.00067 + 50 4PY 0.00000 -0.00017 0.00001 0.00067 -0.00009 + 51 4PZ 0.00001 0.00016 -0.00005 0.00097 0.00056 + 52 5PX -0.00004 -0.00022 0.00004 -0.00219 -0.00178 + 53 5PY 0.00000 -0.00013 0.00002 -0.00178 -0.00013 + 54 5PZ -0.00002 -0.00019 0.00003 -0.00190 -0.00110 + 21 22 23 24 25 + 21 10D+2 0.00321 + 22 10D-2 0.00000 0.00321 + 23 11D 0 0.00000 0.00000 0.00011 + 24 11D+1 0.00000 0.00371 0.00000 0.00432 + 25 11D-1 0.00371 0.00000 0.00000 0.00000 0.00432 + 26 11D+2 0.00193 0.00000 0.00000 0.00000 0.00224 + 27 11D-2 0.00000 0.00193 0.00000 0.00224 0.00000 + 28 2 H 1S -0.02034 0.00000 0.00188 0.00000 -0.02354 + 29 2S 0.00010 0.00000 0.00101 0.00000 0.00017 + 30 3S -0.00136 0.00000 0.00007 0.00000 -0.00158 + 31 4PX 0.00000 -0.00035 0.00000 -0.00041 0.00000 + 32 4PY 0.00079 0.00000 -0.00015 0.00000 0.00091 + 33 4PZ -0.00082 0.00000 0.00000 0.00000 -0.00095 + 34 5PX 0.00000 0.00066 0.00000 0.00077 0.00000 + 35 5PY -0.00237 0.00000 -0.00005 0.00000 -0.00275 + 36 5PZ 0.00161 0.00000 0.00005 0.00000 0.00187 + 37 3 H 1S 0.01017 -0.01761 0.00188 -0.02038 0.01177 + 38 2S -0.00005 0.00009 0.00101 0.00014 -0.00008 + 39 3S 0.00068 -0.00118 0.00007 -0.00137 0.00079 + 40 4PX -0.00049 0.00050 -0.00013 0.00058 -0.00057 + 41 4PY -0.00007 -0.00049 0.00007 -0.00057 -0.00008 + 42 4PZ 0.00041 -0.00071 0.00000 -0.00082 0.00047 + 43 5PX 0.00131 -0.00161 -0.00004 -0.00187 0.00152 + 44 5PY -0.00009 0.00131 0.00003 0.00152 -0.00011 + 45 5PZ -0.00081 0.00140 0.00005 0.00162 -0.00094 + 46 4 H 1S 0.01017 0.01761 0.00188 0.02038 0.01177 + 47 2S -0.00005 -0.00009 0.00101 -0.00014 -0.00008 + 48 3S 0.00068 0.00118 0.00007 0.00137 0.00079 + 49 4PX 0.00049 0.00050 0.00013 0.00058 0.00057 + 50 4PY -0.00007 0.00049 0.00007 0.00057 -0.00008 + 51 4PZ 0.00041 0.00071 0.00000 0.00082 0.00047 + 52 5PX -0.00131 -0.00161 0.00004 -0.00187 -0.00152 + 53 5PY -0.00009 -0.00131 0.00003 -0.00152 -0.00011 + 54 5PZ -0.00081 -0.00140 0.00005 -0.00162 -0.00094 + 26 27 28 29 30 + 26 11D+2 0.00116 + 27 11D-2 0.00000 0.00116 + 28 2 H 1S -0.01224 0.00000 0.17858 + 29 2S 0.00008 0.00000 0.01875 0.01196 + 30 3S -0.00082 0.00000 0.00987 0.00068 0.00062 + 31 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000 + 32 4PY 0.00047 0.00000 -0.00944 -0.00150 -0.00043 + 33 4PZ -0.00049 0.00000 0.00661 -0.00007 0.00035 + 34 5PX 0.00000 0.00040 0.00000 0.00000 0.00000 + 35 5PY -0.00143 0.00000 0.01387 -0.00111 0.00095 + 36 5PZ 0.00097 0.00000 -0.00932 0.00072 -0.00065 + 37 3 H 1S 0.00612 -0.01060 -0.01475 0.01973 -0.00306 + 38 2S -0.00004 0.00007 0.01973 0.01177 0.00076 + 39 3S 0.00041 -0.00071 -0.00306 0.00076 -0.00024 + 40 4PX -0.00030 0.00030 -0.00072 -0.00133 0.00012 + 41 4PY -0.00004 -0.00030 0.00263 0.00076 0.00008 + 42 4PZ 0.00025 -0.00043 -0.00118 -0.00004 -0.00017 + 43 5PX 0.00079 -0.00097 -0.00930 -0.00082 -0.00061 + 44 5PY -0.00006 0.00079 0.00117 0.00051 0.00007 + 45 5PZ -0.00049 0.00084 0.00600 0.00062 0.00038 + 46 4 H 1S 0.00612 0.01060 -0.01475 0.01973 -0.00306 + 47 2S -0.00004 -0.00007 0.01973 0.01177 0.00076 + 48 3S 0.00041 0.00071 -0.00306 0.00076 -0.00024 + 49 4PX 0.00030 0.00030 0.00072 0.00133 -0.00012 + 50 4PY -0.00004 0.00030 0.00263 0.00076 0.00008 + 51 4PZ 0.00025 0.00043 -0.00118 -0.00004 -0.00017 + 52 5PX -0.00079 -0.00097 0.00930 0.00082 0.00061 + 53 5PY -0.00006 -0.00079 0.00117 0.00051 0.00007 + 54 5PZ -0.00049 -0.00084 0.00600 0.00062 0.00038 + 31 32 33 34 35 + 31 4PX 0.00004 + 32 4PY 0.00000 0.00060 + 33 4PZ 0.00000 -0.00036 0.00035 + 34 5PX -0.00007 0.00000 0.00000 0.00014 + 35 5PY 0.00000 -0.00050 0.00063 0.00000 0.00189 + 36 5PZ 0.00000 0.00033 -0.00042 0.00000 -0.00126 + 37 3 H 1S 0.00192 -0.00194 -0.00118 -0.00364 -0.00864 + 38 2S -0.00001 -0.00153 -0.00004 0.00003 -0.00096 + 39 3S 0.00013 0.00007 -0.00017 -0.00024 -0.00056 + 40 4PX -0.00005 0.00023 -0.00001 0.00010 0.00043 + 41 4PY 0.00005 -0.00022 0.00010 -0.00010 0.00001 + 42 4PZ 0.00008 -0.00006 0.00004 -0.00015 -0.00028 + 43 5PX 0.00018 0.00039 -0.00031 -0.00033 -0.00085 + 44 5PY -0.00014 -0.00006 0.00001 0.00027 0.00000 + 45 5PZ -0.00015 -0.00026 0.00019 0.00029 0.00053 + 46 4 H 1S -0.00192 -0.00194 -0.00118 0.00364 -0.00864 + 47 2S 0.00001 -0.00153 -0.00004 -0.00003 -0.00096 + 48 3S -0.00013 0.00007 -0.00017 0.00024 -0.00056 + 49 4PX -0.00005 -0.00023 0.00001 0.00010 -0.00043 + 50 4PY -0.00005 -0.00022 0.00010 0.00010 0.00001 + 51 4PZ -0.00008 -0.00006 0.00004 0.00015 -0.00028 + 52 5PX 0.00018 -0.00039 0.00031 -0.00033 0.00085 + 53 5PY 0.00014 -0.00006 0.00001 -0.00027 0.00000 + 54 5PZ 0.00015 -0.00026 0.00019 -0.00029 0.00053 + 36 37 38 39 40 + 36 5PZ 0.00085 + 37 3 H 1S 0.00600 0.17858 + 38 2S 0.00062 0.01875 0.01196 + 39 3S 0.00038 0.00987 0.00068 0.00062 + 40 4PX -0.00030 -0.00817 -0.00130 -0.00038 0.00046 + 41 4PY 0.00000 0.00472 0.00075 0.00022 -0.00024 + 42 4PZ 0.00019 0.00661 -0.00007 0.00035 -0.00031 + 43 5PX 0.00060 0.01201 -0.00096 0.00082 -0.00039 + 44 5PY -0.00001 -0.00694 0.00055 -0.00047 0.00019 + 45 5PZ -0.00037 -0.00932 0.00072 -0.00065 0.00029 + 46 4 H 1S 0.00600 -0.01475 0.01973 -0.00306 -0.00264 + 47 2S 0.00062 0.01973 0.01177 0.00076 -0.00132 + 48 3S 0.00038 -0.00306 0.00076 -0.00024 -0.00001 + 49 4PX 0.00030 0.00264 0.00132 0.00001 -0.00030 + 50 4PY 0.00000 -0.00069 0.00078 -0.00015 -0.00009 + 51 4PZ 0.00019 -0.00118 -0.00004 -0.00017 -0.00009 + 52 5PX -0.00060 0.00566 0.00085 0.00036 -0.00011 + 53 5PY -0.00001 0.00747 0.00045 0.00049 -0.00023 + 54 5PZ -0.00037 0.00600 0.00062 0.00038 -0.00015 + 41 42 43 44 45 + 41 4PY 0.00018 + 42 4PZ 0.00018 0.00035 + 43 5PX 0.00019 0.00054 0.00145 + 44 5PY -0.00018 -0.00031 -0.00076 0.00058 + 45 5PZ -0.00016 -0.00042 -0.00109 0.00063 0.00085 + 46 4 H 1S -0.00069 -0.00118 -0.00566 0.00747 0.00600 + 47 2S 0.00078 -0.00004 -0.00085 0.00045 0.00062 + 48 3S -0.00015 -0.00017 -0.00036 0.00049 0.00038 + 49 4PX 0.00009 0.00009 -0.00011 0.00023 0.00015 + 50 4PY 0.00003 -0.00004 -0.00031 0.00022 0.00026 + 51 4PZ -0.00004 0.00004 -0.00017 0.00027 0.00019 + 52 5PX 0.00031 0.00017 0.00017 -0.00056 -0.00031 + 53 5PY 0.00022 0.00027 0.00056 -0.00050 -0.00052 + 54 5PZ 0.00026 0.00019 0.00031 -0.00052 -0.00037 + 46 47 48 49 50 + 46 4 H 1S 0.17858 + 47 2S 0.01875 0.01196 + 48 3S 0.00987 0.00068 0.00062 + 49 4PX 0.00817 0.00130 0.00038 0.00046 + 50 4PY 0.00472 0.00075 0.00022 0.00024 0.00018 + 51 4PZ 0.00661 -0.00007 0.00035 0.00031 0.00018 + 52 5PX -0.01201 0.00096 -0.00082 -0.00039 -0.00019 + 53 5PY -0.00694 0.00055 -0.00047 -0.00019 -0.00018 + 54 5PZ -0.00932 0.00072 -0.00065 -0.00029 -0.00016 + 51 52 53 54 + 51 4PZ 0.00035 + 52 5PX -0.00054 0.00145 + 53 5PY -0.00031 0.00076 0.00058 + 54 5PZ -0.00042 0.00109 0.00063 0.00085 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.15946 + 2 2S -0.16099 2.29402 + 3 3S -0.00167 -0.02805 0.45364 + 4 4S 0.00414 -0.12328 0.38140 0.57128 + 5 5S 0.00013 -0.00427 0.01081 0.03630 0.00607 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00005 -0.00182 0.02237 0.00231 -0.00438 + 29 2S -0.00023 0.00807 -0.00531 -0.04121 -0.00745 + 30 3S -0.00001 0.00023 -0.00023 -0.00226 -0.00061 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00001 -0.00031 0.00249 0.00065 -0.00005 + 33 4PZ 0.00000 -0.00019 0.00163 0.00108 0.00001 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00011 0.00380 -0.00080 -0.00342 -0.00023 + 36 5PZ -0.00003 0.00094 -0.00037 -0.00135 -0.00010 + 37 3 H 1S 0.00005 -0.00182 0.02237 0.00231 -0.00438 + 38 2S -0.00023 0.00807 -0.00531 -0.04121 -0.00745 + 39 3S -0.00001 0.00023 -0.00023 -0.00226 -0.00061 + 40 4PX 0.00000 -0.00023 0.00187 0.00049 -0.00004 + 41 4PY 0.00000 -0.00008 0.00062 0.00016 -0.00001 + 42 4PZ 0.00000 -0.00019 0.00163 0.00108 0.00001 + 43 5PX -0.00009 0.00285 -0.00060 -0.00256 -0.00017 + 44 5PY -0.00003 0.00095 -0.00020 -0.00085 -0.00006 + 45 5PZ -0.00003 0.00094 -0.00037 -0.00135 -0.00010 + 46 4 H 1S 0.00005 -0.00182 0.02237 0.00231 -0.00438 + 47 2S -0.00023 0.00807 -0.00531 -0.04121 -0.00745 + 48 3S -0.00001 0.00023 -0.00023 -0.00226 -0.00061 + 49 4PX 0.00000 -0.00023 0.00187 0.00049 -0.00004 + 50 4PY 0.00000 -0.00008 0.00062 0.00016 -0.00001 + 51 4PZ 0.00000 -0.00019 0.00163 0.00108 0.00001 + 52 5PX -0.00009 0.00285 -0.00060 -0.00256 -0.00017 + 53 5PY -0.00003 0.00095 -0.00020 -0.00085 -0.00006 + 54 5PZ -0.00003 0.00094 -0.00037 -0.00135 -0.00010 + 6 7 8 9 10 + 6 6PX 2.03587 + 7 6PY 0.00000 2.03587 + 8 6PZ 0.00000 0.00000 2.06153 + 9 7PX -0.02681 0.00000 0.00000 0.25696 + 10 7PY 0.00000 -0.02681 0.00000 0.00000 0.25696 + 11 7PZ 0.00000 0.00000 -0.04614 0.00000 0.00000 + 12 8PX -0.01366 0.00000 0.00000 0.17070 0.00000 + 13 8PY 0.00000 -0.01366 0.00000 0.00000 0.17070 + 14 8PZ 0.00000 0.00000 -0.01475 0.00000 0.00000 + 15 9PX 0.00002 0.00000 0.00000 -0.00024 0.00000 + 16 9PY 0.00000 0.00002 0.00000 0.00000 -0.00024 + 17 9PZ 0.00000 0.00000 -0.00033 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.00352 -0.00127 0.00000 0.07629 + 29 2S 0.00000 0.00073 -0.00072 0.00000 -0.00023 + 30 3S 0.00000 -0.00005 -0.00001 0.00000 0.00100 + 31 4PX -0.00002 0.00000 0.00000 0.00060 0.00000 + 32 4PY 0.00000 -0.00019 -0.00016 0.00000 0.00222 + 33 4PZ 0.00000 -0.00016 0.00001 0.00000 0.00242 + 34 5PX 0.00029 0.00000 0.00000 -0.00281 0.00000 + 35 5PY 0.00000 0.00026 -0.00003 0.00000 -0.00060 + 36 5PZ 0.00000 0.00047 0.00006 0.00000 -0.00471 + 37 3 H 1S -0.00264 -0.00088 -0.00127 0.05722 0.01907 + 38 2S 0.00055 0.00018 -0.00072 -0.00017 -0.00006 + 39 3S -0.00004 -0.00001 -0.00001 0.00075 0.00025 + 40 4PX -0.00008 -0.00007 -0.00012 0.00085 0.00097 + 41 4PY -0.00007 0.00000 -0.00004 0.00097 0.00004 + 42 4PZ -0.00012 -0.00004 0.00001 0.00181 0.00060 + 43 5PX 0.00000 0.00026 -0.00002 0.00140 -0.00256 + 44 5PY 0.00026 0.00002 -0.00001 -0.00256 0.00030 + 45 5PZ 0.00035 0.00012 0.00006 -0.00353 -0.00118 + 46 4 H 1S -0.00264 -0.00088 -0.00127 0.05722 0.01907 + 47 2S 0.00055 0.00018 -0.00072 -0.00017 -0.00006 + 48 3S -0.00004 -0.00001 -0.00001 0.00075 0.00025 + 49 4PX -0.00008 -0.00007 -0.00012 0.00085 0.00097 + 50 4PY -0.00007 0.00000 -0.00004 0.00097 0.00004 + 51 4PZ -0.00012 -0.00004 0.00001 0.00181 0.00060 + 52 5PX 0.00000 0.00026 -0.00002 0.00140 -0.00256 + 53 5PY 0.00026 0.00002 -0.00001 -0.00256 0.00030 + 54 5PZ 0.00035 0.00012 0.00006 -0.00353 -0.00118 + 11 12 13 14 15 + 11 7PZ 0.39529 + 12 8PX 0.00000 0.27798 + 13 8PY 0.00000 0.00000 0.27798 + 14 8PZ 0.21280 0.00000 0.00000 0.28542 + 15 9PX 0.00000 -0.00074 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00074 0.00000 0.00000 + 17 9PZ 0.00696 0.00000 0.00000 0.01802 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.02775 0.00000 0.11340 0.02981 0.00000 + 29 2S 0.01567 0.00000 -0.00084 0.02453 0.00000 + 30 3S 0.00022 0.00000 0.00337 0.00058 0.00000 + 31 4PX 0.00000 0.00089 0.00000 0.00000 0.00000 + 32 4PY 0.00252 0.00000 0.00007 0.00101 0.00000 + 33 4PZ -0.00003 0.00000 0.00140 0.00029 0.00000 + 34 5PX 0.00000 -0.00545 0.00000 0.00000 0.00002 + 35 5PY 0.00152 0.00000 0.00669 0.00130 0.00000 + 36 5PZ -0.00089 0.00000 -0.00561 -0.00172 0.00000 + 37 3 H 1S 0.02775 0.08505 0.02835 0.02981 -0.00017 + 38 2S 0.01567 -0.00063 -0.00021 0.02453 0.00000 + 39 3S 0.00022 0.00252 0.00084 0.00058 -0.00002 + 40 4PX 0.00189 -0.00028 0.00056 0.00075 0.00000 + 41 4PY 0.00063 0.00056 0.00012 0.00025 0.00000 + 42 4PZ -0.00003 0.00105 0.00035 0.00029 0.00000 + 43 5PX 0.00114 0.00671 -0.00305 0.00097 -0.00003 + 44 5PY 0.00038 -0.00305 0.00064 0.00032 0.00000 + 45 5PZ -0.00089 -0.00421 -0.00140 -0.00172 0.00001 + 46 4 H 1S 0.02775 0.08505 0.02835 0.02981 -0.00017 + 47 2S 0.01567 -0.00063 -0.00021 0.02453 0.00000 + 48 3S 0.00022 0.00252 0.00084 0.00058 -0.00002 + 49 4PX 0.00189 -0.00028 0.00056 0.00075 0.00000 + 50 4PY 0.00063 0.00056 0.00012 0.00025 0.00000 + 51 4PZ -0.00003 0.00105 0.00035 0.00029 0.00000 + 52 5PX 0.00114 0.00671 -0.00305 0.00097 -0.00003 + 53 5PY 0.00038 -0.00305 0.00064 0.00032 0.00000 + 54 5PZ -0.00089 -0.00421 -0.00140 -0.00172 0.00001 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00283 + 18 10D 0 0.00000 0.00000 0.00010 + 19 10D+1 0.00000 0.00000 0.00000 0.01189 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01189 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00006 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00560 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00560 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00023 0.00134 -0.00002 0.00000 0.01811 + 29 2S 0.00000 0.00192 -0.00001 0.00000 -0.00003 + 30 3S -0.00003 0.00010 0.00000 0.00000 0.00003 + 31 4PX 0.00000 0.00000 0.00000 0.00017 0.00000 + 32 4PY 0.00000 0.00001 0.00001 0.00000 0.00056 + 33 4PZ 0.00000 0.00002 0.00002 0.00000 0.00003 + 34 5PX 0.00000 0.00000 0.00000 -0.00032 0.00000 + 35 5PY -0.00004 0.00004 0.00001 0.00000 -0.00005 + 36 5PZ 0.00001 -0.00016 -0.00001 0.00000 0.00067 + 37 3 H 1S -0.00006 0.00134 -0.00002 0.01358 0.00453 + 38 2S 0.00000 0.00192 -0.00001 -0.00002 -0.00001 + 39 3S -0.00001 0.00010 0.00000 0.00002 0.00001 + 40 4PX 0.00000 0.00001 0.00000 0.00021 0.00025 + 41 4PY 0.00000 0.00000 0.00000 0.00025 0.00001 + 42 4PZ 0.00000 0.00002 0.00002 0.00002 0.00001 + 43 5PX 0.00000 0.00003 0.00001 0.00017 -0.00028 + 44 5PY 0.00000 0.00001 0.00000 -0.00028 0.00003 + 45 5PZ 0.00000 -0.00016 -0.00001 0.00050 0.00017 + 46 4 H 1S -0.00006 0.00134 -0.00002 0.01358 0.00453 + 47 2S 0.00000 0.00192 -0.00001 -0.00002 -0.00001 + 48 3S -0.00001 0.00010 0.00000 0.00002 0.00001 + 49 4PX 0.00000 0.00001 0.00000 0.00021 0.00025 + 50 4PY 0.00000 0.00000 0.00000 0.00025 0.00001 + 51 4PZ 0.00000 0.00002 0.00002 0.00002 0.00001 + 52 5PX 0.00000 0.00003 0.00001 0.00017 -0.00028 + 53 5PY 0.00000 0.00001 0.00000 -0.00028 0.00003 + 54 5PZ 0.00000 -0.00016 -0.00001 0.00050 0.00017 + 21 22 23 24 25 + 21 10D+2 0.00642 + 22 10D-2 0.00000 0.00642 + 23 11D 0 0.00000 0.00000 0.00023 + 24 11D+1 0.00000 0.00000 0.00000 0.00863 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00863 + 26 11D+2 0.00214 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00214 0.00000 0.00000 0.00000 + 28 2 H 1S 0.01027 0.00000 -0.00009 0.00000 0.01581 + 29 2S -0.00002 0.00000 -0.00004 0.00000 -0.00009 + 30 3S 0.00002 0.00000 0.00000 0.00000 0.00013 + 31 4PX 0.00000 -0.00019 0.00000 0.00013 0.00000 + 32 4PY 0.00011 0.00000 0.00004 0.00000 0.00000 + 33 4PZ 0.00036 0.00000 0.00000 0.00000 -0.00028 + 34 5PX 0.00000 0.00036 0.00000 -0.00053 0.00000 + 35 5PY 0.00062 0.00000 0.00003 0.00000 0.00068 + 36 5PZ -0.00030 0.00000 -0.00004 0.00000 0.00144 + 37 3 H 1S 0.00257 0.00770 -0.00009 0.01185 0.00395 + 38 2S 0.00000 -0.00001 -0.00004 -0.00007 -0.00002 + 39 3S 0.00000 0.00001 0.00000 0.00009 0.00003 + 40 4PX -0.00009 0.00012 0.00003 -0.00005 0.00008 + 41 4PY -0.00003 -0.00009 0.00001 0.00008 0.00002 + 42 4PZ 0.00009 0.00027 0.00000 -0.00021 -0.00007 + 43 5PX 0.00046 0.00010 0.00002 0.00067 -0.00029 + 44 5PY -0.00003 0.00046 0.00001 -0.00029 0.00006 + 45 5PZ -0.00007 -0.00022 -0.00004 0.00108 0.00036 + 46 4 H 1S 0.00257 0.00770 -0.00009 0.01185 0.00395 + 47 2S 0.00000 -0.00001 -0.00004 -0.00007 -0.00002 + 48 3S 0.00000 0.00001 0.00000 0.00009 0.00003 + 49 4PX -0.00009 0.00012 0.00003 -0.00005 0.00008 + 50 4PY -0.00003 -0.00009 0.00001 0.00008 0.00002 + 51 4PZ 0.00009 0.00027 0.00000 -0.00021 -0.00007 + 52 5PX 0.00046 0.00010 0.00002 0.00067 -0.00029 + 53 5PY -0.00003 0.00046 0.00001 -0.00029 0.00006 + 54 5PZ -0.00007 -0.00022 -0.00004 0.00108 0.00036 + 26 27 28 29 30 + 26 11D+2 0.00233 + 27 11D-2 0.00000 0.00233 + 28 2 H 1S 0.00634 0.00000 0.35717 + 29 2S -0.00003 0.00000 0.02568 0.02393 + 30 3S 0.00005 0.00000 0.00600 0.00096 0.00125 + 31 4PX 0.00000 -0.00010 0.00000 0.00000 0.00000 + 32 4PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00042 0.00000 0.00000 0.00000 + 35 5PY 0.00102 0.00000 0.00000 0.00000 0.00000 + 36 5PZ -0.00021 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00158 0.00475 -0.00069 0.00609 -0.00121 + 38 2S -0.00001 -0.00002 0.00609 0.00928 0.00075 + 39 3S 0.00001 0.00004 -0.00121 0.00075 -0.00039 + 40 4PX -0.00010 -0.00002 0.00002 0.00015 -0.00001 + 41 4PY -0.00001 -0.00010 0.00013 0.00015 0.00001 + 42 4PZ 0.00002 0.00006 0.00000 0.00000 0.00000 + 43 5PX 0.00061 0.00027 0.00290 0.00041 0.00014 + 44 5PY -0.00003 0.00061 0.00063 0.00044 0.00003 + 45 5PZ -0.00005 -0.00016 0.00000 0.00000 0.00000 + 46 4 H 1S 0.00158 0.00475 -0.00069 0.00609 -0.00121 + 47 2S -0.00001 -0.00002 0.00609 0.00928 0.00075 + 48 3S 0.00001 0.00004 -0.00121 0.00075 -0.00039 + 49 4PX -0.00010 -0.00002 0.00002 0.00015 -0.00001 + 50 4PY -0.00001 -0.00010 0.00013 0.00015 0.00001 + 51 4PZ 0.00002 0.00006 0.00000 0.00000 0.00000 + 52 5PX 0.00061 0.00027 0.00290 0.00041 0.00014 + 53 5PY -0.00003 0.00061 0.00063 0.00044 0.00003 + 54 5PZ -0.00005 -0.00016 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4PX 0.00008 + 32 4PY 0.00000 0.00120 + 33 4PZ 0.00000 0.00000 0.00070 + 34 5PX -0.00007 0.00000 0.00000 0.00028 + 35 5PY 0.00000 -0.00047 0.00000 0.00000 0.00377 + 36 5PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 + 37 3 H 1S 0.00006 0.00010 0.00000 -0.00113 0.00466 + 38 2S 0.00000 0.00030 0.00000 0.00002 0.00083 + 39 3S 0.00001 0.00000 0.00000 -0.00006 0.00023 + 40 4PX 0.00000 0.00001 0.00000 0.00000 0.00010 + 41 4PY 0.00000 0.00001 0.00000 -0.00002 0.00000 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00009 0.00000 -0.00011 -0.00054 + 44 5PY -0.00003 0.00002 0.00000 0.00017 0.00000 + 45 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 46 4 H 1S 0.00006 0.00010 0.00000 -0.00113 0.00466 + 47 2S 0.00000 0.00030 0.00000 0.00002 0.00083 + 48 3S 0.00001 0.00000 0.00000 -0.00006 0.00023 + 49 4PX 0.00000 0.00001 0.00000 0.00000 0.00010 + 50 4PY 0.00000 0.00001 0.00000 -0.00002 0.00000 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00009 0.00000 -0.00011 -0.00054 + 53 5PY -0.00003 0.00002 0.00000 0.00017 0.00000 + 54 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00171 + 37 3 H 1S 0.00000 0.35717 + 38 2S 0.00000 0.02568 0.02393 + 39 3S 0.00000 0.00600 0.00096 0.00125 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00092 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 -0.00037 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ -0.00025 0.00000 0.00000 0.00000 0.00000 + 46 4 H 1S 0.00000 -0.00069 0.00609 -0.00121 0.00016 + 47 2S 0.00000 0.00609 0.00928 0.00075 0.00030 + 48 3S 0.00000 -0.00121 0.00075 -0.00039 0.00000 + 49 4PX 0.00000 0.00016 0.00030 0.00000 0.00002 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00353 0.00085 0.00017 0.00004 + 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PZ -0.00025 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00036 + 42 4PZ 0.00000 0.00070 + 43 5PX 0.00000 0.00000 0.00290 + 44 5PY -0.00017 0.00000 0.00000 0.00115 + 45 5PZ 0.00000 -0.00040 0.00000 0.00000 0.00171 + 46 4 H 1S 0.00000 0.00000 0.00353 0.00000 0.00000 + 47 2S 0.00000 0.00000 0.00085 0.00000 0.00000 + 48 3S 0.00000 0.00000 0.00017 0.00000 0.00000 + 49 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 50 4PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 + 52 5PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 53 5PY 0.00003 0.00000 0.00000 -0.00034 0.00000 + 54 5PZ 0.00000 0.00003 0.00000 0.00000 -0.00025 + 46 47 48 49 50 + 46 4 H 1S 0.35717 + 47 2S 0.02568 0.02393 + 48 3S 0.00600 0.00096 0.00125 + 49 4PX 0.00000 0.00000 0.00000 0.00092 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00000 0.00000 -0.00037 0.00000 + 53 5PY 0.00000 0.00000 0.00000 0.00000 -0.00017 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 4PZ 0.00070 + 52 5PX 0.00000 0.00290 + 53 5PY 0.00000 0.00000 0.00115 + 54 5PZ -0.00040 0.00000 0.00000 0.00171 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00012 1.00006 1.00006 0.00000 + 2 2S 2.00959 1.00479 1.00479 0.00000 + 3 3S 0.87546 0.43773 0.43773 0.00000 + 4 4S 0.73729 0.36864 0.36864 0.00000 + 5 5S 0.01062 0.00531 0.00531 0.00000 + 6 6PX 1.99212 0.99606 0.99606 0.00000 + 7 6PY 1.99212 0.99606 0.99606 0.00000 + 8 6PZ 1.99398 0.99699 0.99699 0.00000 + 9 7PX 0.51188 0.25594 0.25594 0.00000 + 10 7PY 0.51188 0.25594 0.25594 0.00000 + 11 7PZ 0.70918 0.35459 0.35459 0.00000 + 12 8PX 0.60513 0.30257 0.30257 0.00000 + 13 8PY 0.60513 0.30257 0.30257 0.00000 + 14 8PZ 0.66883 0.33442 0.33442 0.00000 + 15 9PX -0.00136 -0.00068 -0.00068 0.00000 + 16 9PY -0.00136 -0.00068 -0.00068 0.00000 + 17 9PZ 0.03734 0.01867 0.01867 0.00000 + 18 10D 0 0.00014 0.00007 0.00007 0.00000 + 19 10D+1 0.04625 0.02312 0.02312 0.00000 + 20 10D-1 0.04625 0.02312 0.02312 0.00000 + 21 10D+2 0.02540 0.01270 0.01270 0.00000 + 22 10D-2 0.02540 0.01270 0.01270 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.04017 0.02009 0.02009 0.00000 + 25 11D-1 0.04017 0.02009 0.02009 0.00000 + 26 11D+2 0.01564 0.00782 0.00782 0.00000 + 27 11D-2 0.01564 0.00782 0.00782 0.00000 + 28 2 H 1S 0.71709 0.35854 0.35854 0.00000 + 29 2S 0.07981 0.03991 0.03991 0.00000 + 30 3S 0.00936 0.00468 0.00468 0.00000 + 31 4PX 0.00154 0.00077 0.00077 0.00000 + 32 4PY 0.01067 0.00533 0.00533 0.00000 + 33 4PZ 0.00707 0.00354 0.00354 0.00000 + 34 5PX -0.01006 -0.00503 -0.00503 0.00000 + 35 5PY 0.02455 0.01227 0.01227 0.00000 + 36 5PZ -0.01102 -0.00551 -0.00551 0.00000 + 37 3 H 1S 0.71709 0.35854 0.35854 0.00000 + 38 2S 0.07981 0.03991 0.03991 0.00000 + 39 3S 0.00936 0.00468 0.00468 0.00000 + 40 4PX 0.00839 0.00419 0.00419 0.00000 + 41 4PY 0.00382 0.00191 0.00191 0.00000 + 42 4PZ 0.00707 0.00354 0.00354 0.00000 + 43 5PX 0.01590 0.00795 0.00795 0.00000 + 44 5PY -0.00141 -0.00070 -0.00070 0.00000 + 45 5PZ -0.01102 -0.00551 -0.00551 0.00000 + 46 4 H 1S 0.71709 0.35854 0.35854 0.00000 + 47 2S 0.07981 0.03991 0.03991 0.00000 + 48 3S 0.00936 0.00468 0.00468 0.00000 + 49 4PX 0.00839 0.00419 0.00419 0.00000 + 50 4PY 0.00382 0.00191 0.00191 0.00000 + 51 4PZ 0.00707 0.00354 0.00354 0.00000 + 52 5PX 0.01590 0.00795 0.00795 0.00000 + 53 5PY -0.00141 -0.00070 -0.00070 0.00000 + 54 5PZ -0.01102 -0.00551 -0.00551 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 P 14.560333 0.317555 0.317555 0.317555 + 2 H 0.317555 0.453491 0.028978 0.028978 + 3 H 0.317555 0.028978 0.453491 0.028978 + 4 H 0.317555 0.028978 0.028978 0.453491 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 P 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P -0.512997 0.000000 + 2 H 0.170999 0.000000 + 3 H 0.170999 0.000000 + 4 H 0.170999 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + Electronic spatial extent (au): = 55.6779 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7094 Tot= 0.7094 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9170 YY= -14.9170 ZZ= -17.3515 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.8115 YY= 0.8115 ZZ= -1.6230 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.1140 ZZZ= -1.7792 XYY= 0.0000 + XXY= 0.1140 XXZ= -0.2608 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2608 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -31.5307 YYYY= -31.5307 ZZZZ= -37.4931 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5573 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.5102 XXZZ= -11.0777 YYZZ= -11.0777 + XXYZ= 0.5573 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.751352843320D+01 E-N=-8.505032311698D+02 KE= 3.423380081075D+02 + Symmetry A' KE= 3.107870327073D+02 + Symmetry A" KE= 3.155097540026D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.955707 106.214748 + 2 (A1)--O -7.496344 15.849242 + 3 (E)--O -5.390202 14.768165 + 4 (E)--O -5.390202 14.768165 + 5 (A1)--O -5.388814 14.781597 + 6 (A1)--O -0.856409 1.453924 + 7 (E)--O -0.518462 1.007322 + 8 (E)--O -0.518462 1.007322 + 9 (A1)--O -0.388282 1.318518 + 10 (A1)--V 0.034535 0.108122 + 11 (E)--V 0.070560 0.117676 + 12 (E)--V 0.070560 0.117676 + 13 (E)--V 0.098786 0.190325 + 14 (E)--V 0.098786 0.190325 + 15 (A1)--V 0.102533 0.195513 + 16 (A1)--V 0.166442 0.475868 + 17 (E)--V 0.205831 0.776401 + 18 (E)--V 0.205831 0.776401 + 19 (A1)--V 0.262917 0.436101 + 20 (E)--V 0.264922 0.427492 + 21 (E)--V 0.264922 0.427492 + 22 (A1)--V 0.358847 0.821921 + 23 (E)--V 0.394187 0.627080 + 24 (E)--V 0.394187 0.627080 + 25 (A2)--V 0.473791 0.533928 + 26 (E)--V 0.474552 0.566063 + 27 (E)--V 0.474552 0.566063 + 28 (E)--V 0.484659 0.529614 + 29 (E)--V 0.484659 0.529614 + 30 (A1)--V 0.494381 0.769159 + 31 (A1)--V 0.553586 1.314529 + 32 (E)--V 0.597380 1.061994 + 33 (E)--V 0.597380 1.061994 + 34 (A1)--V 0.862693 1.511362 + 35 (E)--V 0.875284 1.510007 + 36 (E)--V 0.875284 1.510007 + 37 (A1)--V 0.898604 2.273398 + 38 (E)--V 0.941767 1.771994 + 39 (E)--V 0.941767 1.771994 + 40 (A1)--V 0.975800 2.046224 + 41 (E)--V 1.019153 2.090190 + 42 (E)--V 1.019153 2.090190 + 43 (E)--V 1.287156 2.103749 + 44 (E)--V 1.287156 2.103749 + 45 (A1)--V 1.501569 2.476607 + 46 (A2)--V 1.778524 2.144024 + 47 (E)--V 1.810762 2.176901 + 48 (E)--V 1.810762 2.176901 + 49 (E)--V 2.008114 2.419330 + 50 (E)--V 2.008114 2.419330 + 51 (A1)--V 2.042141 2.612197 + 52 (A1)--V 2.343800 3.448826 + 53 (E)--V 2.378174 3.459135 + 54 (E)--V 2.378174 3.459135 + Total kinetic energy from orbitals= 3.423380081075D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H3P1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\P\X,1,1.\H,1,1.42205572,2,122.9486097\H,1,1.42205572,2,122. + 9486097,3,120.,0\H,1,1.42205572,2,122.9486097,3,-120.,0\\Version=ES64L + -G09RevD.01\State=1-A1\HF=-342.4719682\MP2=-342.6231579\MP3=-342.64762 + 57\PUHF=-342.4719682\PMP2-0=-342.6231579\MP4SDQ=-342.6513424\CCSD=-342 + .6518112\CCSD(T)=-342.6567642\RMSD=9.392e-09\PG=C03V [C3(P1),3SGV(H1)] + \\@ + + + SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED + YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO + NOTHING AND SUCCEEDED. + + -- FROM THE BACK OF A SUGAR PACKET + Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds. + File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:41:40 2019. diff --git a/G09/Small_core/Molecules/avdz/PH3.xyz b/G09/Small_core/Molecules/avdz/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/G09/Small_core/Molecules/avdz/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Small_core/Molecules/avdz/S2.inp b/G09/Small_core/Molecules/avdz/S2.inp new file mode 100644 index 0000000..d594f8e --- /dev/null +++ b/G09/Small_core/Molecules/avdz/S2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Small_core/Molecules/avdz/S2.out b/G09/Small_core/Molecules/avdz/S2.out new file mode 100644 index 0000000..3447289 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/S2.out @@ -0,0 +1,2515 @@ + Entering Gaussian System, Link 0=g09 + Input=S2.inp + Output=S2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7622.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7623. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:41:40 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + S 1 R + Variables: + R 1.91216 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 32 32 + AtmWgt= 31.9720718 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 + Leave Link 101 at Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.912155 + --------------------------------------------------------------------- + Stoichiometry S2(3) + Framework group D*H[C*(S.S)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.956078 + 2 16 0 0.000000 0.000000 -0.956078 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 + Leave Link 202 at Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862 + 0.5070000000D-01 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.806724995862 + 0.3990000000D-01 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.806724995862 + 0.1520000000D+00 0.1000000000D+01 + Atom S2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.806724995862 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.806724995862 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.806724995862 + 0.1520000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 17 alpha electrons 15 beta electrons + nuclear repulsion energy 70.8464211727 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 1.75D-03 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Fri Apr 5 16:41:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:41:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -794.233843265018 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) + (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) + (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Fri Apr 5 16:41:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2010832. + IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993 + LenX= 33222993 LenY= 33219188 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -795.036366745496 + DIIS: error= 3.31D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -795.036366745496 IErMin= 1 ErrMin= 3.31D-02 + ErrMax= 3.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-02 BMatP= 6.06D-02 + IDIUse=3 WtCom= 6.69D-01 WtEn= 3.31D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.232 Goal= None Shift= 0.000 + GapD= 0.232 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.98D-03 MaxDP=5.04D-02 OVMax= 3.25D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -795.044555609684 Delta-E= -0.008188864188 Rises=F Damp=T + DIIS: error= 1.70D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -795.044555609684 IErMin= 2 ErrMin= 1.70D-02 + ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 6.06D-02 + IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01 + Coeff-Com: -0.102D+01 0.202D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.847D+00 0.185D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.35D-03 MaxDP=2.69D-02 DE=-8.19D-03 OVMax= 3.62D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -795.053034707562 Delta-E= -0.008479097878 Rises=F Damp=F + DIIS: error= 3.54D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -795.053034707562 IErMin= 3 ErrMin= 3.54D-03 + ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.57D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 + Coeff-Com: -0.476D+00 0.926D+00 0.550D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.459D+00 0.893D+00 0.566D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-8.48D-03 OVMax= 2.13D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -795.053658725441 Delta-E= -0.000624017878 Rises=F Damp=F + DIIS: error= 9.15D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -795.053658725441 IErMin= 4 ErrMin= 9.15D-04 + ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.67D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 + Coeff-Com: 0.116D-01-0.232D-01-0.351D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.115D-01-0.230D-01-0.348D+00 0.136D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=5.51D-04 MaxDP=6.55D-03 DE=-6.24D-04 OVMax= 8.51D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -795.053719233924 Delta-E= -0.000060508484 Rises=F Damp=F + DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -795.053719233924 IErMin= 5 ErrMin= 1.51D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 2.34D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: 0.378D-01-0.748D-01-0.996D-01 0.259D+00 0.878D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.378D-01-0.747D-01-0.994D-01 0.259D+00 0.878D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=3.20D-05 MaxDP=2.63D-04 DE=-6.05D-05 OVMax= 5.93D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -795.053719718176 Delta-E= -0.000000484252 Rises=F Damp=F + DIIS: error= 8.67D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -795.053719718176 IErMin= 6 ErrMin= 8.67D-05 + ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 7.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00 + Coeff: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=3.89D-05 MaxDP=4.72D-04 DE=-4.84D-07 OVMax= 6.25D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -795.053720160815 Delta-E= -0.000000442639 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -795.053720160815 IErMin= 7 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00 + Coeff: 0.113D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=7.97D-06 MaxDP=9.88D-05 DE=-4.43D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -795.053720178786 Delta-E= -0.000000017971 Rises=F Damp=F + DIIS: error= 2.78D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -795.053720178786 IErMin= 8 ErrMin= 2.78D-06 + ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 6.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01 + Coeff-Com: -0.724D-01 0.110D+01 + Coeff: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01 + Coeff: -0.724D-01 0.110D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=1.95D-05 DE=-1.80D-08 OVMax= 2.60D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -795.053720179291 Delta-E= -0.000000000505 Rises=F Damp=F + DIIS: error= 1.08D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -795.053720179291 IErMin= 9 ErrMin= 1.08D-07 + ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 1.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02 + Coeff-Com: -0.137D-01-0.492D-01 0.106D+01 + Coeff: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02 + Coeff: -0.137D-01-0.492D-01 0.106D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=3.39D-08 MaxDP=3.85D-07 DE=-5.05D-10 OVMax= 3.73D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -795.053720179293 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.36D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -795.053720179293 IErMin=10 ErrMin= 2.36D-08 + ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 3.21D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03 + Coeff-Com: 0.507D-02-0.195D-02-0.311D+00 0.131D+01 + Coeff: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03 + Coeff: 0.507D-02-0.195D-02-0.311D+00 0.131D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=4.74D-09 MaxDP=4.39D-08 DE=-1.93D-12 OVMax= 8.71D-08 + + SCF Done: E(ROHF) = -795.053720179 A.U. after 10 cycles + NFock= 10 Conv=0.47D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.949768368717D+02 PE=-2.034770204384D+03 EE= 3.738932261602D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 16:41:42 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.02D-06 + Largest core mixing into a valence orbital is 5.60D-06 + Largest valence mixing into a core orbital is 7.34D-06 + Largest core mixing into a valence orbital is 5.86D-06 + Range of M.O.s used for correlation: 3 54 + NBasis= 54 NAE= 17 NBE= 15 NFC= 2 NFV= 0 + NROrb= 52 NOA= 15 NOB= 13 NVA= 37 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.10422597D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10356853D+02 + + Singles contribution to E2= -0.7315727009D-02 + Leave Link 801 at Fri Apr 5 16:41:42 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33304206 + LASXX= 105857 LTotXX= 105857 LenRXX= 229179 + LTotAB= 123322 MaxLAS= 743340 LenRXY= 0 + NonZer= 335036 LenScr= 917504 LnRSAI= 743340 + LnScr1= 1572864 LExtra= 0 Total= 3462887 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 13 LenV= 33304206 + LASXX= 96070 LTotXX= 96070 LenRXX= 151847 + LTotAB= 55777 MaxLAS= 644228 LenRXY= 0 + NonZer= 247917 LenScr= 720896 LnRSAI= 644228 + LnScr1= 1441792 LExtra= 0 Total= 2958763 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1857246542D-01 E2= -0.4072603737D-01 + alpha-beta T2 = 0.9616251712D-01 E2= -0.1998996505D+00 + beta-beta T2 = 0.2711961396D-01 E2= -0.4125540272D-01 + ANorm= 0.1071987473D+01 + E2 = -0.2891968176D+00 EUMP2 = -0.79534291699686D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.79505372018D+03 E(PMP2)= -0.79534291700D+03 + Leave Link 804 at Fri Apr 5 16:41:43 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + MP4(R+Q)= 0.22075197D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2154319D-01 conv= 1.00D-05. + RLE energy= -0.2796142426 + E3= -0.12361303D-01 EROMP3= -0.79535527830D+03 + E4(SDQ)= 0.92191521D-04 ROMP4(SDQ)= -0.79535518611D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27927094 E(Corr)= -795.33299112 + NORM(A)= 0.10662005D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 5.1048853D-01 conv= 1.00D-05. + RLE energy= -0.2841849499 + DE(Corr)= -0.29157109 E(CORR)= -795.34529127 Delta=-1.23D-02 + NORM(A)= 0.10677527D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 3.3541105D-01 conv= 1.00D-05. + RLE energy= -0.2933994648 + DE(Corr)= -0.29459077 E(CORR)= -795.34831095 Delta=-3.02D-03 + NORM(A)= 0.10728023D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 1.8322661D-01 conv= 1.00D-05. + RLE energy= -0.3001783035 + DE(Corr)= -0.29724655 E(CORR)= -795.35096673 Delta=-2.66D-03 + NORM(A)= 0.10773983D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 1.1012188D-02 conv= 1.00D-05. + RLE energy= -0.3003783478 + DE(Corr)= -0.30040078 E(CORR)= -795.35412096 Delta=-3.15D-03 + NORM(A)= 0.10776398D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 4.5322562D-03 conv= 1.00D-05. + RLE energy= -0.3005304479 + DE(Corr)= -0.30045643 E(CORR)= -795.35417661 Delta=-5.56D-05 + NORM(A)= 0.10777732D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 7.5416248D-04 conv= 1.00D-05. + RLE energy= -0.3005244985 + DE(Corr)= -0.30052622 E(CORR)= -795.35424640 Delta=-6.98D-05 + NORM(A)= 0.10777733D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 2.2368750D-04 conv= 1.00D-05. + RLE energy= -0.3005263576 + DE(Corr)= -0.30052659 E(CORR)= -795.35424677 Delta=-3.70D-07 + NORM(A)= 0.10777742D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 6.2108669D-05 conv= 1.00D-05. + RLE energy= -0.3005257013 + DE(Corr)= -0.30052578 E(CORR)= -795.35424596 Delta= 8.08D-07 + NORM(A)= 0.10777739D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 2.2837122D-05 conv= 1.00D-05. + RLE energy= -0.3005260027 + DE(Corr)= -0.30052597 E(CORR)= -795.35424615 Delta=-1.84D-07 + NORM(A)= 0.10777741D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 5.2458767D-06 conv= 1.00D-05. + RLE energy= -0.3005259726 + DE(Corr)= -0.30052596 E(CORR)= -795.35424614 Delta= 8.25D-09 + NORM(A)= 0.10777741D+01 + CI/CC converged in 11 iterations to DelEn= 8.25D-09 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05 + Largest amplitude= 8.07D-02 + Time for triples= 71.40 seconds. + T4(CCSD)= -0.13317661D-01 + T5(CCSD)= -0.11394205D-03 + CCSD(T)= -0.79536767774D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:46:34 2019, MaxMem= 33554432 cpu: 88.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) + (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) + (DLTU) (PIG) (PIG) (SGU) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108 + Alpha occ. eigenvalues -- -6.71108 -6.71101 -6.71101 -6.70471 -6.70386 + Alpha occ. eigenvalues -- -1.11517 -0.86469 -0.53984 -0.53166 -0.53166 + Alpha occ. eigenvalues -- -0.37126 -0.37126 + Alpha virt. eigenvalues -- 0.05726 0.10388 0.11203 0.11203 0.12830 + Alpha virt. eigenvalues -- 0.14068 0.14068 0.16574 0.25408 0.29277 + Alpha virt. eigenvalues -- 0.29277 0.33795 0.33795 0.42980 0.43161 + Alpha virt. eigenvalues -- 0.43161 0.58239 0.58239 0.60458 0.77875 + Alpha virt. eigenvalues -- 0.77875 0.85372 0.85948 0.88349 0.88349 + Alpha virt. eigenvalues -- 0.98673 1.00422 1.00422 1.06356 1.06356 + Alpha virt. eigenvalues -- 1.11801 1.12716 1.12716 1.26546 1.26546 + Alpha virt. eigenvalues -- 1.42822 1.71859 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108 + 1 1 S 1S 0.70800 0.70801 -0.19444 -0.19428 -0.00119 + 2 2S -0.00315 -0.00304 0.73256 0.73424 0.00435 + 3 3S 0.00060 0.00091 0.02539 0.03026 -0.00107 + 4 4S -0.00043 -0.00186 -0.01021 -0.03437 -0.00021 + 5 5S 0.00011 -0.00039 0.00231 -0.00488 0.00016 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00004 -0.00004 -0.00369 -0.00356 0.70423 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.00002 -0.00108 -0.00132 0.00836 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00115 0.00044 0.01929 -0.00076 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00001 0.00008 -0.00025 0.00088 0.00002 + 18 10D 0 -0.00001 -0.00001 -0.00002 0.00037 -0.00063 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00002 -0.00040 -0.00062 -0.00668 0.00056 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.70800 -0.70801 -0.19444 0.19428 -0.00119 + 29 2S -0.00315 0.00304 0.73256 -0.73424 0.00435 + 30 3S 0.00060 -0.00091 0.02539 -0.03026 -0.00107 + 31 4S -0.00043 0.00186 -0.01021 0.03437 -0.00021 + 32 5S 0.00011 0.00039 0.00231 0.00488 0.00016 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00004 -0.00004 0.00369 -0.00356 -0.70423 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 -0.00002 0.00108 -0.00132 -0.00836 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00115 -0.00044 0.01929 0.00076 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00001 0.00008 0.00025 0.00088 -0.00002 + 45 10D 0 -0.00001 0.00001 -0.00002 -0.00037 -0.00063 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00002 0.00040 -0.00062 0.00668 0.00056 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O + Eigenvalues -- -6.71108 -6.71101 -6.71101 -6.70471 -6.70386 + 1 1 S 1S -0.00108 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00391 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.00093 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00141 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00171 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.70467 0.70468 0.00000 + 7 6PY 0.00000 0.70467 0.00000 0.00000 0.70468 + 8 6PZ 0.70460 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00731 0.00734 0.00000 + 10 7PY 0.00000 0.00731 0.00000 0.00000 0.00734 + 11 7PZ 0.00798 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 -0.00030 -0.00049 0.00000 + 13 8PY 0.00000 -0.00030 0.00000 0.00000 -0.00049 + 14 8PZ -0.00180 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00008 0.00007 0.00000 + 16 9PY 0.00000 0.00008 0.00000 0.00000 0.00007 + 17 9PZ -0.00038 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.00048 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 -0.00027 -0.00025 0.00000 + 20 10D-1 0.00000 -0.00027 0.00000 0.00000 -0.00025 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00054 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00014 0.00030 0.00000 + 25 11D-1 0.00000 0.00014 0.00000 0.00000 0.00030 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00108 0.00000 0.00000 0.00000 0.00000 + 29 2S -0.00391 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00093 0.00000 0.00000 0.00000 0.00000 + 31 4S -0.00141 0.00000 0.00000 0.00000 0.00000 + 32 5S -0.00171 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.70467 -0.70468 0.00000 + 34 6PY 0.00000 0.70467 0.00000 0.00000 -0.70468 + 35 6PZ 0.70460 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00731 -0.00734 0.00000 + 37 7PY 0.00000 0.00731 0.00000 0.00000 -0.00734 + 38 7PZ 0.00798 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 -0.00030 0.00049 0.00000 + 40 8PY 0.00000 -0.00030 0.00000 0.00000 0.00049 + 41 8PZ -0.00180 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00008 -0.00007 0.00000 + 43 9PY 0.00000 0.00008 0.00000 0.00000 -0.00007 + 44 9PZ -0.00038 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00048 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00027 -0.00025 0.00000 + 47 10D-1 0.00000 0.00027 0.00000 0.00000 -0.00025 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00054 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 -0.00014 0.00030 0.00000 + 52 11D-1 0.00000 -0.00014 0.00000 0.00000 0.00030 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -1.11517 -0.86469 -0.53984 -0.53166 -0.53166 + 1 1 S 1S 0.05278 0.05597 0.01698 0.00000 0.00000 + 2 2S -0.19441 -0.20860 -0.06500 0.00000 0.00000 + 3 3S 0.33657 0.36694 0.11401 0.00000 0.00000 + 4 4S 0.29329 0.44429 0.20739 0.00000 0.00000 + 5 5S -0.00423 0.02611 0.03667 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.17228 + 7 6PY 0.00000 0.00000 0.00000 -0.17228 0.00000 + 8 6PZ 0.06383 -0.05094 -0.18509 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.39610 + 10 7PY 0.00000 0.00000 0.00000 0.39610 0.00000 + 11 7PZ -0.12989 0.11315 0.42571 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.31334 + 13 8PY 0.00000 0.00000 0.00000 0.31334 0.00000 + 14 8PZ -0.04152 0.02820 0.26572 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.01057 + 16 9PY 0.00000 0.00000 0.00000 0.01057 0.00000 + 17 9PZ 0.00979 -0.00137 -0.00687 0.00000 0.00000 + 18 10D 0 0.04347 -0.01420 -0.05857 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05221 + 20 10D-1 0.00000 0.00000 0.00000 -0.05221 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00216 0.00846 -0.01182 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01637 + 25 11D-1 0.00000 0.00000 0.00000 -0.01637 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.05278 -0.05597 0.01698 0.00000 0.00000 + 29 2S -0.19441 0.20860 -0.06500 0.00000 0.00000 + 30 3S 0.33657 -0.36694 0.11401 0.00000 0.00000 + 31 4S 0.29329 -0.44429 0.20739 0.00000 0.00000 + 32 5S -0.00423 -0.02611 0.03667 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 -0.17228 + 34 6PY 0.00000 0.00000 0.00000 -0.17228 0.00000 + 35 6PZ -0.06383 -0.05094 0.18509 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.39610 + 37 7PY 0.00000 0.00000 0.00000 0.39610 0.00000 + 38 7PZ 0.12989 0.11315 -0.42571 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.31334 + 40 8PY 0.00000 0.00000 0.00000 0.31334 0.00000 + 41 8PZ 0.04152 0.02820 -0.26572 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.01057 + 43 9PY 0.00000 0.00000 0.00000 0.01057 0.00000 + 44 9PZ -0.00979 -0.00137 0.00687 0.00000 0.00000 + 45 10D 0 0.04347 0.01420 -0.05857 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.05221 + 47 10D-1 0.00000 0.00000 0.00000 0.05221 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00216 -0.00846 -0.01182 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.01637 + 52 11D-1 0.00000 0.00000 0.00000 0.01637 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- -0.37126 -0.37126 0.05726 0.10388 0.11203 + 1 1 S 1S 0.00000 0.00000 0.01388 -0.01094 0.00000 + 2 2S 0.00000 0.00000 -0.05650 0.07609 0.00000 + 3 3S 0.00000 0.00000 0.09182 -0.02092 0.00000 + 4 4S 0.00000 0.00000 0.31276 -0.62857 0.00000 + 5 5S 0.00000 0.00000 3.46969 0.96682 0.00000 + 6 6PX 0.00000 -0.18969 0.00000 0.00000 0.04367 + 7 6PY -0.18969 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.04077 0.03275 0.00000 + 9 7PX 0.00000 0.45553 0.00000 0.00000 -0.08391 + 10 7PY 0.45553 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.08661 -0.06390 0.00000 + 12 8PX 0.00000 0.44777 0.00000 0.00000 -0.33356 + 13 8PY 0.44777 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.53736 -0.22632 0.00000 + 15 9PX 0.00000 0.05488 0.00000 0.00000 0.66803 + 16 9PY 0.05488 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -1.82158 0.79106 0.00000 + 18 10D 0 0.00000 0.00000 -0.04130 0.00557 0.00000 + 19 10D+1 0.00000 0.03203 0.00000 0.00000 0.02760 + 20 10D-1 0.03203 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.14339 -0.02374 0.00000 + 24 11D+1 0.00000 -0.00431 0.00000 0.00000 0.02577 + 25 11D-1 -0.00431 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 -0.01388 -0.01094 0.00000 + 29 2S 0.00000 0.00000 0.05650 0.07609 0.00000 + 30 3S 0.00000 0.00000 -0.09182 -0.02092 0.00000 + 31 4S 0.00000 0.00000 -0.31276 -0.62857 0.00000 + 32 5S 0.00000 0.00000 -3.46969 0.96682 0.00000 + 33 6PX 0.00000 0.18969 0.00000 0.00000 0.04367 + 34 6PY 0.18969 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.04077 -0.03275 0.00000 + 36 7PX 0.00000 -0.45553 0.00000 0.00000 -0.08391 + 37 7PY -0.45553 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.08661 0.06390 0.00000 + 39 8PX 0.00000 -0.44777 0.00000 0.00000 -0.33356 + 40 8PY -0.44777 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.53736 0.22632 0.00000 + 42 9PX 0.00000 -0.05488 0.00000 0.00000 0.66803 + 43 9PY -0.05488 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -1.82158 -0.79106 0.00000 + 45 10D 0 0.00000 0.00000 0.04130 0.00557 0.00000 + 46 10D+1 0.00000 0.03203 0.00000 0.00000 -0.02760 + 47 10D-1 0.03203 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.14339 -0.02374 0.00000 + 51 11D+1 0.00000 -0.00431 0.00000 0.00000 -0.02577 + 52 11D-1 -0.00431 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.11203 0.12830 0.14068 0.14068 0.16574 + 1 1 S 1S 0.00000 0.00842 0.00000 0.00000 -0.02237 + 2 2S 0.00000 -0.06071 0.00000 0.00000 0.06410 + 3 3S 0.00000 0.01276 0.00000 0.00000 -0.19055 + 4 4S 0.00000 0.66424 0.00000 0.00000 -0.16974 + 5 5S 0.00000 -0.37501 0.00000 0.00000 4.51479 + 6 6PX 0.00000 0.00000 0.00000 0.04422 0.00000 + 7 6PY 0.04367 0.00000 0.04422 0.00000 0.00000 + 8 6PZ 0.00000 0.00960 0.00000 0.00000 -0.13997 + 9 7PX 0.00000 0.00000 0.00000 -0.08928 0.00000 + 10 7PY -0.08391 0.00000 -0.08928 0.00000 0.00000 + 11 7PZ 0.00000 -0.02717 0.00000 0.00000 0.35236 + 12 8PX 0.00000 0.00000 0.00000 -0.34284 0.00000 + 13 8PY -0.33356 0.00000 -0.34284 0.00000 0.00000 + 14 8PZ 0.00000 -0.08402 0.00000 0.00000 -0.15906 + 15 9PX 0.00000 0.00000 0.00000 1.73445 0.00000 + 16 9PY 0.66803 0.00000 1.73445 0.00000 0.00000 + 17 9PZ 0.00000 1.01199 0.00000 0.00000 -1.76918 + 18 10D 0 0.00000 0.07821 0.00000 0.00000 0.08096 + 19 10D+1 0.00000 0.00000 0.00000 0.01707 0.00000 + 20 10D-1 0.02760 0.00000 0.01707 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.05585 0.00000 0.00000 0.44466 + 24 11D+1 0.00000 0.00000 0.00000 -0.06658 0.00000 + 25 11D-1 0.02577 0.00000 -0.06658 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00842 0.00000 0.00000 0.02237 + 29 2S 0.00000 -0.06071 0.00000 0.00000 -0.06410 + 30 3S 0.00000 0.01276 0.00000 0.00000 0.19055 + 31 4S 0.00000 0.66424 0.00000 0.00000 0.16974 + 32 5S 0.00000 -0.37501 0.00000 0.00000 -4.51479 + 33 6PX 0.00000 0.00000 0.00000 -0.04422 0.00000 + 34 6PY 0.04367 0.00000 -0.04422 0.00000 0.00000 + 35 6PZ 0.00000 -0.00960 0.00000 0.00000 -0.13997 + 36 7PX 0.00000 0.00000 0.00000 0.08928 0.00000 + 37 7PY -0.08391 0.00000 0.08928 0.00000 0.00000 + 38 7PZ 0.00000 0.02717 0.00000 0.00000 0.35236 + 39 8PX 0.00000 0.00000 0.00000 0.34284 0.00000 + 40 8PY -0.33356 0.00000 0.34284 0.00000 0.00000 + 41 8PZ 0.00000 0.08402 0.00000 0.00000 -0.15906 + 42 9PX 0.00000 0.00000 0.00000 -1.73445 0.00000 + 43 9PY 0.66803 0.00000 -1.73445 0.00000 0.00000 + 44 9PZ 0.00000 -1.01199 0.00000 0.00000 -1.76918 + 45 10D 0 0.00000 0.07821 0.00000 0.00000 -0.08096 + 46 10D+1 0.00000 0.00000 0.00000 0.01707 0.00000 + 47 10D-1 -0.02760 0.00000 0.01707 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.05585 0.00000 0.00000 -0.44466 + 51 11D+1 0.00000 0.00000 0.00000 -0.06658 0.00000 + 52 11D-1 -0.02577 0.00000 -0.06658 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V + Eigenvalues -- 0.25408 0.29277 0.29277 0.33795 0.33795 + 1 1 S 1S -0.00940 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.01774 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.09454 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.07504 0.00000 0.00000 0.00000 0.00000 + 5 5S 8.50888 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.02555 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02555 + 8 6PZ 0.06534 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.05190 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.05190 + 11 7PZ -0.10661 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.33264 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.33264 + 14 8PZ -1.78725 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.14208 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.14208 + 17 9PZ -2.45648 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.04621 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.15393 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.15393 + 21 10D+2 0.00000 0.09293 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.09293 0.00000 0.00000 + 23 11D 0 0.37396 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.54321 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.54321 + 26 11D+2 0.00000 0.55250 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.55250 0.00000 0.00000 + 28 2 S 1S 0.00940 0.00000 0.00000 0.00000 0.00000 + 29 2S -0.01774 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.09454 0.00000 0.00000 0.00000 0.00000 + 31 4S 0.07504 0.00000 0.00000 0.00000 0.00000 + 32 5S -8.50888 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.02555 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.02555 + 35 6PZ 0.06534 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.05190 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.05190 + 38 7PZ -0.10661 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.33264 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.33264 + 41 8PZ -1.78725 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.14208 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.14208 + 44 9PZ -2.45648 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.04621 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.15393 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.15393 + 48 10D+2 0.00000 0.09293 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.09293 0.00000 0.00000 + 50 11D 0 -0.37396 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.54321 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.54321 + 53 11D+2 0.00000 0.55250 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.55250 0.00000 0.00000 + 31 32 33 34 35 + (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V + Eigenvalues -- 0.42980 0.43161 0.43161 0.58239 0.58239 + 1 1 S 1S -0.00318 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.04311 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.11050 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.96319 0.00000 0.00000 0.00000 0.00000 + 5 5S -0.36903 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.08616 + 7 6PY 0.00000 0.00000 0.00000 0.08616 0.00000 + 8 6PZ -0.04699 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.27204 + 10 7PY 0.00000 0.00000 0.00000 -0.27204 0.00000 + 11 7PZ 0.16175 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.66240 + 13 8PY 0.00000 0.00000 0.00000 -0.66240 0.00000 + 14 8PZ -0.38345 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.69058 + 16 9PY 0.00000 0.00000 0.00000 -0.69058 0.00000 + 17 9PZ 0.85649 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 -0.13724 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.02843 + 20 10D-1 0.00000 0.00000 0.00000 0.02843 0.00000 + 21 10D+2 0.00000 0.08664 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.08664 0.00000 0.00000 + 23 11D 0 -0.80612 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.48771 + 25 11D-1 0.00000 0.00000 0.00000 1.48771 0.00000 + 26 11D+2 0.00000 0.82513 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.82513 0.00000 0.00000 + 28 2 S 1S -0.00318 0.00000 0.00000 0.00000 0.00000 + 29 2S -0.04311 0.00000 0.00000 0.00000 0.00000 + 30 3S -0.11050 0.00000 0.00000 0.00000 0.00000 + 31 4S 0.96319 0.00000 0.00000 0.00000 0.00000 + 32 5S -0.36903 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 -0.08616 + 34 6PY 0.00000 0.00000 0.00000 -0.08616 0.00000 + 35 6PZ 0.04699 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.27204 + 37 7PY 0.00000 0.00000 0.00000 0.27204 0.00000 + 38 7PZ -0.16175 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.66240 + 40 8PY 0.00000 0.00000 0.00000 0.66240 0.00000 + 41 8PZ 0.38345 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.69058 + 43 9PY 0.00000 0.00000 0.00000 0.69058 0.00000 + 44 9PZ -0.85649 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 -0.13724 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.02843 + 47 10D-1 0.00000 0.00000 0.00000 0.02843 0.00000 + 48 10D+2 0.00000 -0.08664 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 -0.08664 0.00000 0.00000 + 50 11D 0 -0.80612 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 1.48771 + 52 11D-1 0.00000 0.00000 0.00000 1.48771 0.00000 + 53 11D+2 0.00000 -0.82513 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 -0.82513 0.00000 0.00000 + 36 37 38 39 40 + (SGU)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V + Eigenvalues -- 0.60458 0.77875 0.77875 0.85372 0.85948 + 1 1 S 1S 0.01708 0.00000 0.00000 0.01685 -0.06638 + 2 2S -0.22063 0.00000 0.00000 -0.09786 -0.17379 + 3 3S -0.10471 0.00000 0.00000 0.09315 -1.19048 + 4 4S 3.58159 0.00000 0.00000 2.02370 2.11177 + 5 5S 7.13821 0.00000 0.00000 5.93488 -0.80421 + 6 6PX 0.00000 0.22338 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.22338 0.00000 0.00000 + 8 6PZ 0.10436 0.00000 0.00000 -0.20066 0.13019 + 9 7PX 0.00000 -0.93783 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 -0.93783 0.00000 0.00000 + 11 7PZ -0.25135 0.00000 0.00000 0.89031 -0.61855 + 12 8PX 0.00000 0.97556 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.97556 0.00000 0.00000 + 14 8PZ -4.50746 0.00000 0.00000 -4.26533 0.78082 + 15 9PX 0.00000 -0.33674 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.33674 0.00000 0.00000 + 17 9PZ -1.89541 0.00000 0.00000 -1.29390 -0.07836 + 18 10D 0 -0.03396 0.00000 0.00000 0.24064 -0.00835 + 19 10D+1 0.00000 0.05201 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.05201 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 2.17336 0.00000 0.00000 0.93310 -0.34379 + 24 11D+1 0.00000 -0.01836 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.01836 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S -0.01708 0.00000 0.00000 -0.01685 -0.06638 + 29 2S 0.22063 0.00000 0.00000 0.09786 -0.17379 + 30 3S 0.10471 0.00000 0.00000 -0.09315 -1.19048 + 31 4S -3.58159 0.00000 0.00000 -2.02370 2.11177 + 32 5S -7.13821 0.00000 0.00000 -5.93488 -0.80421 + 33 6PX 0.00000 0.22338 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.22338 0.00000 0.00000 + 35 6PZ 0.10436 0.00000 0.00000 -0.20066 -0.13019 + 36 7PX 0.00000 -0.93783 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 -0.93783 0.00000 0.00000 + 38 7PZ -0.25135 0.00000 0.00000 0.89031 0.61855 + 39 8PX 0.00000 0.97556 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.97556 0.00000 0.00000 + 41 8PZ -4.50746 0.00000 0.00000 -4.26533 -0.78082 + 42 9PX 0.00000 -0.33674 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 -0.33674 0.00000 0.00000 + 44 9PZ -1.89541 0.00000 0.00000 -1.29390 0.07836 + 45 10D 0 0.03396 0.00000 0.00000 -0.24064 -0.00835 + 46 10D+1 0.00000 -0.05201 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.05201 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -2.17336 0.00000 0.00000 -0.93310 -0.34379 + 51 11D+1 0.00000 0.01836 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.01836 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (PIG)--V (PIG)--V (SGG)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.88349 0.88349 0.98673 1.00422 1.00422 + 1 1 S 1S 0.00000 0.00000 -0.03440 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.15957 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.73563 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.16020 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.19843 0.00000 0.00000 + 6 6PX 0.00000 0.19853 0.00000 -0.02645 0.00000 + 7 6PY 0.19853 0.00000 0.00000 0.00000 -0.02645 + 8 6PZ 0.00000 0.00000 -0.07007 0.00000 0.00000 + 9 7PX 0.00000 -0.91517 0.00000 0.07689 0.00000 + 10 7PY -0.91517 0.00000 0.00000 0.00000 0.07689 + 11 7PZ 0.00000 0.00000 0.52763 0.00000 0.00000 + 12 8PX 0.00000 1.95181 0.00000 -0.21000 0.00000 + 13 8PY 1.95181 0.00000 0.00000 0.00000 -0.21000 + 14 8PZ 0.00000 0.00000 -0.64665 0.00000 0.00000 + 15 9PX 0.00000 -0.47056 0.00000 0.04539 0.00000 + 16 9PY -0.47056 0.00000 0.00000 0.00000 0.04539 + 17 9PZ 0.00000 0.00000 -0.29859 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.61888 0.00000 0.00000 + 19 10D+1 0.00000 -0.06480 0.00000 0.82728 0.00000 + 20 10D-1 -0.06480 0.00000 0.00000 0.00000 0.82728 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 1.26626 0.00000 0.00000 + 24 11D+1 0.00000 -0.84897 0.00000 -0.67285 0.00000 + 25 11D-1 -0.84897 0.00000 0.00000 0.00000 -0.67285 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 -0.03440 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.15957 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.73563 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.16020 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.19843 0.00000 0.00000 + 33 6PX 0.00000 -0.19853 0.00000 -0.02645 0.00000 + 34 6PY -0.19853 0.00000 0.00000 0.00000 -0.02645 + 35 6PZ 0.00000 0.00000 0.07007 0.00000 0.00000 + 36 7PX 0.00000 0.91517 0.00000 0.07689 0.00000 + 37 7PY 0.91517 0.00000 0.00000 0.00000 0.07689 + 38 7PZ 0.00000 0.00000 -0.52763 0.00000 0.00000 + 39 8PX 0.00000 -1.95181 0.00000 -0.21000 0.00000 + 40 8PY -1.95181 0.00000 0.00000 0.00000 -0.21000 + 41 8PZ 0.00000 0.00000 0.64665 0.00000 0.00000 + 42 9PX 0.00000 0.47056 0.00000 0.04539 0.00000 + 43 9PY 0.47056 0.00000 0.00000 0.00000 0.04539 + 44 9PZ 0.00000 0.00000 0.29859 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.61888 0.00000 0.00000 + 46 10D+1 0.00000 -0.06480 0.00000 -0.82728 0.00000 + 47 10D-1 -0.06480 0.00000 0.00000 0.00000 -0.82728 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 1.26626 0.00000 0.00000 + 51 11D+1 0.00000 -0.84897 0.00000 0.67285 0.00000 + 52 11D-1 -0.84897 0.00000 0.00000 0.00000 0.67285 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + (DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 1.06356 1.06356 1.11801 1.12716 1.12716 + 1 1 S 1S 0.00000 0.00000 -0.05000 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.13319 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.91314 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.95694 0.00000 0.00000 + 5 5S 0.00000 0.00000 -0.19928 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.14451 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.69893 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.64966 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.36579 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.51877 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.85280 0.00000 0.00000 0.88384 0.00000 + 22 10D-2 0.00000 0.85280 0.00000 0.00000 0.88384 + 23 11D 0 0.00000 0.00000 -0.13670 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.50514 0.00000 0.00000 -0.71938 0.00000 + 27 11D-2 0.00000 -0.50514 0.00000 0.00000 -0.71938 + 28 2 S 1S 0.00000 0.00000 -0.05000 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.13319 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.91314 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.95694 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.19928 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.14451 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.69893 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.64966 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.36579 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.51877 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.85280 0.00000 0.00000 -0.88384 0.00000 + 49 10D-2 0.00000 0.85280 0.00000 0.00000 -0.88384 + 50 11D 0 0.00000 0.00000 -0.13670 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 -0.50514 0.00000 0.00000 0.71938 0.00000 + 54 11D-2 0.00000 -0.50514 0.00000 0.00000 0.71938 + 51 52 53 54 + (PIG)--V (PIG)--V (SGU)--V (SGU)--V + Eigenvalues -- 1.26546 1.26546 1.42822 1.71859 + 1 1 S 1S 0.00000 0.00000 -0.04579 -0.11322 + 2 2S 0.00000 0.00000 -0.20682 -0.88313 + 3 3S 0.00000 0.00000 -0.95630 -2.93463 + 4 4S 0.00000 0.00000 3.47680 10.40079 + 5 5S 0.00000 0.00000 3.16490 3.94716 + 6 6PX 0.00000 -0.03214 0.00000 0.00000 + 7 6PY -0.03214 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.13261 0.02489 + 9 7PX 0.00000 0.13798 0.00000 0.00000 + 10 7PY 0.13798 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.55054 0.06102 + 12 8PX 0.00000 -0.66592 0.00000 0.00000 + 13 8PY -0.66592 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -3.15172 -7.71858 + 15 9PX 0.00000 -0.30762 0.00000 0.00000 + 16 9PY -0.30762 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.81108 -0.77343 + 18 10D 0 0.00000 0.00000 -0.94751 0.58718 + 19 10D+1 0.00000 -0.95857 0.00000 0.00000 + 20 10D-1 -0.95857 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 1.49166 2.42150 + 24 11D+1 0.00000 1.11004 0.00000 0.00000 + 25 11D-1 1.11004 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 0.04579 0.11322 + 29 2S 0.00000 0.00000 0.20682 0.88313 + 30 3S 0.00000 0.00000 0.95630 2.93463 + 31 4S 0.00000 0.00000 -3.47680 -10.40079 + 32 5S 0.00000 0.00000 -3.16490 -3.94716 + 33 6PX 0.00000 0.03214 0.00000 0.00000 + 34 6PY 0.03214 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.13261 0.02489 + 36 7PX 0.00000 -0.13798 0.00000 0.00000 + 37 7PY -0.13798 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.55054 0.06102 + 39 8PX 0.00000 0.66592 0.00000 0.00000 + 40 8PY 0.66592 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -3.15172 -7.71858 + 42 9PX 0.00000 0.30762 0.00000 0.00000 + 43 9PY 0.30762 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.81108 -0.77343 + 45 10D 0 0.00000 0.00000 0.94751 -0.58718 + 46 10D+1 0.00000 -0.95857 0.00000 0.00000 + 47 10D-1 -0.95857 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -1.49166 -2.42150 + 51 11D+1 0.00000 1.11004 0.00000 0.00000 + 52 11D-1 1.11004 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08431 + 2 2S -0.31252 1.16134 + 3 3S 0.03049 -0.10858 0.26249 + 4 4S 0.05091 -0.19587 0.28408 0.32771 + 5 5S 0.00216 -0.00889 0.01225 0.01811 0.00208 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00287 0.01076 -0.01992 -0.04130 -0.00706 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00714 -0.02771 0.04626 0.10053 0.01913 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00088 -0.00061 0.02727 0.05479 0.01056 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00025 -0.00071 0.00203 0.00081 -0.00033 + 18 10D 0 0.00042 -0.00143 0.00275 -0.00572 -0.00271 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00129 -0.00593 0.00081 0.00091 -0.00017 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S -0.00002 0.00046 -0.00012 -0.00955 -0.00210 + 29 2S 0.00046 -0.00396 0.00009 0.03993 0.00915 + 30 3S -0.00012 0.00009 -0.00863 -0.03988 -0.00662 + 31 4S -0.00955 0.03993 -0.03988 -0.06944 -0.00543 + 32 5S -0.00210 0.00915 -0.00662 -0.00543 0.00066 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00302 0.01078 -0.01899 -0.00174 0.00685 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00599 -0.02137 0.03669 0.00012 -0.01318 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00360 0.01715 -0.00540 -0.03107 -0.00928 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00064 0.00257 -0.00298 -0.00209 0.00025 + 45 10D 0 0.00217 -0.00790 0.01315 0.00693 -0.00196 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00169 0.00740 -0.00499 -0.00707 -0.00068 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.05880 + 7 6PY 0.00000 1.05880 + 8 6PZ 0.00000 0.00000 1.03335 + 9 7PX -0.14433 0.00000 0.00000 0.36451 + 10 7PY 0.00000 -0.14433 0.00000 0.00000 0.36451 + 11 7PZ 0.00000 0.00000 -0.08133 0.00000 0.00000 + 12 8PX -0.13948 0.00000 0.00000 0.32808 0.00000 + 13 8PY 0.00000 -0.13948 0.00000 0.00000 0.32808 + 14 8PZ 0.00000 0.00000 -0.05514 0.00000 0.00000 + 15 9PX -0.01213 0.00000 0.00000 0.02919 0.00000 + 16 9PY 0.00000 -0.01213 0.00000 0.00000 0.02919 + 17 9PZ 0.00000 0.00000 0.00171 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01355 0.00000 0.00000 + 19 10D+1 0.00255 0.00000 0.00000 -0.00609 0.00000 + 20 10D-1 0.00000 0.00255 0.00000 0.00000 -0.00609 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00242 0.00000 0.00000 + 24 11D+1 0.00394 0.00000 0.00000 -0.00845 0.00000 + 25 11D-1 0.00000 0.00394 0.00000 0.00000 -0.00845 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 0.00302 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.01078 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.01899 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00174 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00685 0.00000 0.00000 + 33 6PX -0.00632 0.00000 0.00000 0.01815 0.00000 + 34 6PY 0.00000 -0.00632 0.00000 0.00000 0.01815 + 35 6PZ 0.00000 0.00000 -0.03523 0.00000 0.00000 + 36 7PX 0.01815 0.00000 0.00000 -0.05061 0.00000 + 37 7PY 0.00000 0.01815 0.00000 0.00000 -0.05061 + 38 7PZ 0.00000 0.00000 0.08106 0.00000 0.00000 + 39 8PX 0.03109 0.00000 0.00000 -0.07986 0.00000 + 40 8PY 0.00000 0.03109 0.00000 0.00000 -0.07986 + 41 8PZ 0.00000 0.00000 0.04959 0.00000 0.00000 + 42 9PX 0.00859 0.00000 0.00000 -0.02082 0.00000 + 43 9PY 0.00000 0.00859 0.00000 0.00000 -0.02082 + 44 9PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.01279 0.00000 0.00000 + 46 10D+1 -0.01506 0.00000 0.00000 0.03527 0.00000 + 47 10D-1 0.00000 -0.01506 0.00000 0.00000 0.03527 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00247 0.00000 0.00000 + 51 11D+1 -0.00189 0.00000 0.00000 0.00452 0.00000 + 52 11D-1 0.00000 -0.00189 0.00000 0.00000 0.00452 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.21104 + 12 8PX 0.00000 0.29868 + 13 8PY 0.00000 0.00000 0.29868 + 14 8PZ 0.12166 0.00000 0.00000 0.07350 + 15 9PX 0.00000 0.02789 0.00000 0.00000 0.00312 + 16 9PY 0.00000 0.00000 0.02789 0.00000 0.00000 + 17 9PZ -0.00436 0.00000 0.00000 -0.00225 0.00000 + 18 10D 0 -0.03220 0.00000 0.00000 -0.01776 0.00000 + 19 10D+1 0.00000 -0.00202 0.00000 0.00000 0.00121 + 20 10D-1 0.00000 0.00000 -0.00202 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00378 0.00000 0.00000 -0.00294 0.00000 + 24 11D+1 0.00000 -0.00706 0.00000 0.00000 -0.00041 + 25 11D-1 0.00000 0.00000 -0.00706 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S -0.00599 0.00000 0.00000 0.00360 0.00000 + 29 2S 0.02137 0.00000 0.00000 -0.01715 0.00000 + 30 3S -0.03669 0.00000 0.00000 0.00540 0.00000 + 31 4S -0.00012 0.00000 0.00000 0.03107 0.00000 + 32 5S 0.01318 0.00000 0.00000 0.00928 0.00000 + 33 6PX 0.00000 0.03109 0.00000 0.00000 0.00859 + 34 6PY 0.00000 0.00000 0.03109 0.00000 0.00000 + 35 6PZ 0.08106 0.00000 0.00000 0.04959 0.00000 + 36 7PX 0.00000 -0.07986 0.00000 0.00000 -0.02082 + 37 7PY 0.00000 0.00000 -0.07986 0.00000 0.00000 + 38 7PZ -0.18530 0.00000 0.00000 -0.11535 0.00000 + 39 8PX 0.00000 -0.10231 0.00000 0.00000 -0.02126 + 40 8PY 0.00000 0.00000 -0.10231 0.00000 0.00000 + 41 8PZ -0.11535 0.00000 0.00000 -0.07116 0.00000 + 42 9PX 0.00000 -0.02126 0.00000 0.00000 -0.00290 + 43 9PY 0.00000 0.00000 -0.02126 0.00000 0.00000 + 44 9PZ 0.00404 0.00000 0.00000 0.00221 0.00000 + 45 10D 0 -0.02897 0.00000 0.00000 -0.01697 0.00000 + 46 10D+1 0.00000 0.03070 0.00000 0.00000 0.00231 + 47 10D-1 0.00000 0.00000 0.03070 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00572 0.00000 0.00000 -0.00316 0.00000 + 51 11D+1 0.00000 0.00320 0.00000 0.00000 -0.00006 + 52 11D-1 0.00000 0.00000 0.00320 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00312 + 17 9PZ 0.00000 0.00015 + 18 10D 0 0.00000 0.00085 0.00552 + 19 10D+1 0.00000 0.00000 0.00000 0.00375 + 20 10D-1 0.00121 0.00000 0.00000 0.00000 0.00375 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00004 0.00048 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00072 0.00000 + 25 11D-1 -0.00041 0.00000 0.00000 0.00000 0.00072 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00064 0.00217 0.00000 0.00000 + 29 2S 0.00000 -0.00257 -0.00790 0.00000 0.00000 + 30 3S 0.00000 0.00298 0.01315 0.00000 0.00000 + 31 4S 0.00000 0.00209 0.00693 0.00000 0.00000 + 32 5S 0.00000 -0.00025 -0.00196 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.01506 0.00000 + 34 6PY 0.00859 0.00000 0.00000 0.00000 0.01506 + 35 6PZ 0.00000 -0.00211 -0.01279 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.03527 0.00000 + 37 7PY -0.02082 0.00000 0.00000 0.00000 -0.03527 + 38 7PZ 0.00000 0.00404 0.02897 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.03070 0.00000 + 40 8PY -0.02126 0.00000 0.00000 0.00000 -0.03070 + 41 8PZ 0.00000 0.00221 0.01697 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00231 0.00000 + 43 9PY -0.00290 0.00000 0.00000 0.00000 -0.00231 + 44 9PZ 0.00000 -0.00014 -0.00081 0.00000 0.00000 + 45 10D 0 0.00000 0.00081 0.00512 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00170 0.00000 + 47 10D-1 0.00231 0.00000 0.00000 0.00000 -0.00170 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00008 0.00072 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00099 0.00000 + 52 11D-1 -0.00006 0.00000 0.00000 0.00000 -0.00099 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00026 + 24 11D+1 0.00000 0.00000 0.00000 0.00029 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00029 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 -0.00169 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00740 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00499 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00707 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00068 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00189 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00189 + 35 6PZ 0.00000 0.00000 -0.00247 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00452 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00452 + 38 7PZ 0.00000 0.00000 0.00572 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00320 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00320 + 41 8PZ 0.00000 0.00000 0.00316 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00006 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00006 + 44 9PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00072 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00099 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00099 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00003 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00025 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00025 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 1.08431 + 29 2S 0.00000 0.00000 -0.31252 1.16134 + 30 3S 0.00000 0.00000 0.03049 -0.10858 0.26249 + 31 4S 0.00000 0.00000 0.05091 -0.19587 0.28408 + 32 5S 0.00000 0.00000 0.00216 -0.00889 0.01225 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00287 -0.01076 0.01992 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00714 0.02771 -0.04626 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00088 0.00061 -0.02727 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00025 0.00071 -0.00203 + 45 10D 0 0.00000 0.00000 0.00042 -0.00143 0.00275 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00129 -0.00593 0.00081 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.32771 + 32 5S 0.01811 0.00208 + 33 6PX 0.00000 0.00000 1.05880 + 34 6PY 0.00000 0.00000 0.00000 1.05880 + 35 6PZ 0.04130 0.00706 0.00000 0.00000 1.03335 + 36 7PX 0.00000 0.00000 -0.14433 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.14433 0.00000 + 38 7PZ -0.10053 -0.01913 0.00000 0.00000 -0.08133 + 39 8PX 0.00000 0.00000 -0.13948 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.13948 0.00000 + 41 8PZ -0.05479 -0.01056 0.00000 0.00000 -0.05514 + 42 9PX 0.00000 0.00000 -0.01213 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.01213 0.00000 + 44 9PZ -0.00081 0.00033 0.00000 0.00000 0.00171 + 45 10D 0 -0.00572 -0.00271 0.00000 0.00000 -0.01355 + 46 10D+1 0.00000 0.00000 -0.00255 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 -0.00255 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00091 -0.00017 0.00000 0.00000 -0.00242 + 51 11D+1 0.00000 0.00000 -0.00394 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00394 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.36451 + 37 7PY 0.00000 0.36451 + 38 7PZ 0.00000 0.00000 0.21104 + 39 8PX 0.32808 0.00000 0.00000 0.29868 + 40 8PY 0.00000 0.32808 0.00000 0.00000 0.29868 + 41 8PZ 0.00000 0.00000 0.12166 0.00000 0.00000 + 42 9PX 0.02919 0.00000 0.00000 0.02789 0.00000 + 43 9PY 0.00000 0.02919 0.00000 0.00000 0.02789 + 44 9PZ 0.00000 0.00000 -0.00436 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.03220 0.00000 0.00000 + 46 10D+1 0.00609 0.00000 0.00000 0.00202 0.00000 + 47 10D-1 0.00000 0.00609 0.00000 0.00000 0.00202 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00378 0.00000 0.00000 + 51 11D+1 0.00845 0.00000 0.00000 0.00706 0.00000 + 52 11D-1 0.00000 0.00845 0.00000 0.00000 0.00706 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.07350 + 42 9PX 0.00000 0.00312 + 43 9PY 0.00000 0.00000 0.00312 + 44 9PZ -0.00225 0.00000 0.00000 0.00015 + 45 10D 0 0.01776 0.00000 0.00000 -0.00085 0.00552 + 46 10D+1 0.00000 -0.00121 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.00121 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00294 0.00000 0.00000 -0.00004 0.00048 + 51 11D+1 0.00000 0.00041 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00041 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00375 + 47 10D-1 0.00000 0.00375 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00026 + 51 11D+1 0.00072 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00072 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00029 + 52 11D-1 0.00000 0.00029 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08431 + 2 2S -0.31252 1.16134 + 3 3S 0.03049 -0.10858 0.26249 + 4 4S 0.05091 -0.19587 0.28408 0.32771 + 5 5S 0.00216 -0.00889 0.01225 0.01811 0.00208 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00287 0.01076 -0.01992 -0.04130 -0.00706 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00714 -0.02771 0.04626 0.10053 0.01913 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00088 -0.00061 0.02727 0.05479 0.01056 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00025 -0.00071 0.00203 0.00081 -0.00033 + 18 10D 0 0.00042 -0.00143 0.00275 -0.00572 -0.00271 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00129 -0.00593 0.00081 0.00091 -0.00017 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S -0.00002 0.00046 -0.00012 -0.00955 -0.00210 + 29 2S 0.00046 -0.00396 0.00009 0.03993 0.00915 + 30 3S -0.00012 0.00009 -0.00863 -0.03988 -0.00662 + 31 4S -0.00955 0.03993 -0.03988 -0.06944 -0.00543 + 32 5S -0.00210 0.00915 -0.00662 -0.00543 0.00066 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00302 0.01078 -0.01899 -0.00174 0.00685 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00599 -0.02137 0.03669 0.00012 -0.01318 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00360 0.01715 -0.00540 -0.03107 -0.00928 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00064 0.00257 -0.00298 -0.00209 0.00025 + 45 10D 0 0.00217 -0.00790 0.01315 0.00693 -0.00196 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00169 0.00740 -0.00499 -0.00707 -0.00068 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.02282 + 7 6PY 0.00000 1.02282 + 8 6PZ 0.00000 0.00000 1.03335 + 9 7PX -0.05792 0.00000 0.00000 0.15700 + 10 7PY 0.00000 -0.05792 0.00000 0.00000 0.15700 + 11 7PZ 0.00000 0.00000 -0.08133 0.00000 0.00000 + 12 8PX -0.05454 0.00000 0.00000 0.12411 0.00000 + 13 8PY 0.00000 -0.05454 0.00000 0.00000 0.12411 + 14 8PZ 0.00000 0.00000 -0.05514 0.00000 0.00000 + 15 9PX -0.00172 0.00000 0.00000 0.00419 0.00000 + 16 9PY 0.00000 -0.00172 0.00000 0.00000 0.00419 + 17 9PZ 0.00000 0.00000 0.00171 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01355 0.00000 0.00000 + 19 10D+1 0.00862 0.00000 0.00000 -0.02069 0.00000 + 20 10D-1 0.00000 0.00862 0.00000 0.00000 -0.02069 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00242 0.00000 0.00000 + 24 11D+1 0.00313 0.00000 0.00000 -0.00648 0.00000 + 25 11D-1 0.00000 0.00313 0.00000 0.00000 -0.00648 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 0.00302 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.01078 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.01899 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00174 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00685 0.00000 0.00000 + 33 6PX 0.02967 0.00000 0.00000 -0.06826 0.00000 + 34 6PY 0.00000 0.02967 0.00000 0.00000 -0.06826 + 35 6PZ 0.00000 0.00000 -0.03523 0.00000 0.00000 + 36 7PX -0.06826 0.00000 0.00000 0.15690 0.00000 + 37 7PY 0.00000 -0.06826 0.00000 0.00000 0.15690 + 38 7PZ 0.00000 0.00000 0.08106 0.00000 0.00000 + 39 8PX -0.05385 0.00000 0.00000 0.12412 0.00000 + 40 8PY 0.00000 -0.05385 0.00000 0.00000 0.12412 + 41 8PZ 0.00000 0.00000 0.04959 0.00000 0.00000 + 42 9PX -0.00182 0.00000 0.00000 0.00419 0.00000 + 43 9PY 0.00000 -0.00182 0.00000 0.00000 0.00419 + 44 9PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.01279 0.00000 0.00000 + 46 10D+1 -0.00898 0.00000 0.00000 0.02068 0.00000 + 47 10D-1 0.00000 -0.00898 0.00000 0.00000 0.02068 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00247 0.00000 0.00000 + 51 11D+1 -0.00271 0.00000 0.00000 0.00649 0.00000 + 52 11D-1 0.00000 -0.00271 0.00000 0.00000 0.00649 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.21104 + 12 8PX 0.00000 0.09819 + 13 8PY 0.00000 0.00000 0.09819 + 14 8PZ 0.12166 0.00000 0.00000 0.07350 + 15 9PX 0.00000 0.00331 0.00000 0.00000 0.00011 + 16 9PY 0.00000 0.00000 0.00331 0.00000 0.00000 + 17 9PZ -0.00436 0.00000 0.00000 -0.00225 0.00000 + 18 10D 0 -0.03220 0.00000 0.00000 -0.01776 0.00000 + 19 10D+1 0.00000 -0.01636 0.00000 0.00000 -0.00055 + 20 10D-1 0.00000 0.00000 -0.01636 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00378 0.00000 0.00000 -0.00294 0.00000 + 24 11D+1 0.00000 -0.00513 0.00000 0.00000 -0.00017 + 25 11D-1 0.00000 0.00000 -0.00513 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S -0.00599 0.00000 0.00000 0.00360 0.00000 + 29 2S 0.02137 0.00000 0.00000 -0.01715 0.00000 + 30 3S -0.03669 0.00000 0.00000 0.00540 0.00000 + 31 4S -0.00012 0.00000 0.00000 0.03107 0.00000 + 32 5S 0.01318 0.00000 0.00000 0.00928 0.00000 + 33 6PX 0.00000 -0.05385 0.00000 0.00000 -0.00182 + 34 6PY 0.00000 0.00000 -0.05385 0.00000 0.00000 + 35 6PZ 0.08106 0.00000 0.00000 0.04959 0.00000 + 36 7PX 0.00000 0.12412 0.00000 0.00000 0.00419 + 37 7PY 0.00000 0.00000 0.12412 0.00000 0.00000 + 38 7PZ -0.18530 0.00000 0.00000 -0.11535 0.00000 + 39 8PX 0.00000 0.09818 0.00000 0.00000 0.00331 + 40 8PY 0.00000 0.00000 0.09818 0.00000 0.00000 + 41 8PZ -0.11535 0.00000 0.00000 -0.07116 0.00000 + 42 9PX 0.00000 0.00331 0.00000 0.00000 0.00011 + 43 9PY 0.00000 0.00000 0.00331 0.00000 0.00000 + 44 9PZ 0.00404 0.00000 0.00000 0.00221 0.00000 + 45 10D 0 -0.02897 0.00000 0.00000 -0.01697 0.00000 + 46 10D+1 0.00000 0.01636 0.00000 0.00000 0.00055 + 47 10D-1 0.00000 0.00000 0.01636 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00572 0.00000 0.00000 -0.00316 0.00000 + 51 11D+1 0.00000 0.00513 0.00000 0.00000 0.00017 + 52 11D-1 0.00000 0.00000 0.00513 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00011 + 17 9PZ 0.00000 0.00015 + 18 10D 0 0.00000 0.00085 0.00552 + 19 10D+1 0.00000 0.00000 0.00000 0.00273 + 20 10D-1 -0.00055 0.00000 0.00000 0.00000 0.00273 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00004 0.00048 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00085 0.00000 + 25 11D-1 -0.00017 0.00000 0.00000 0.00000 0.00085 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00064 0.00217 0.00000 0.00000 + 29 2S 0.00000 -0.00257 -0.00790 0.00000 0.00000 + 30 3S 0.00000 0.00298 0.01315 0.00000 0.00000 + 31 4S 0.00000 0.00209 0.00693 0.00000 0.00000 + 32 5S 0.00000 -0.00025 -0.00196 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00898 0.00000 + 34 6PY -0.00182 0.00000 0.00000 0.00000 0.00898 + 35 6PZ 0.00000 -0.00211 -0.01279 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.02068 0.00000 + 37 7PY 0.00419 0.00000 0.00000 0.00000 -0.02068 + 38 7PZ 0.00000 0.00404 0.02897 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.01636 0.00000 + 40 8PY 0.00331 0.00000 0.00000 0.00000 -0.01636 + 41 8PZ 0.00000 0.00221 0.01697 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00055 0.00000 + 43 9PY 0.00011 0.00000 0.00000 0.00000 -0.00055 + 44 9PZ 0.00000 -0.00014 -0.00081 0.00000 0.00000 + 45 10D 0 0.00000 0.00081 0.00512 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00273 0.00000 + 47 10D-1 0.00055 0.00000 0.00000 0.00000 -0.00273 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00008 0.00072 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00085 0.00000 + 52 11D-1 0.00017 0.00000 0.00000 0.00000 -0.00085 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00026 + 24 11D+1 0.00000 0.00000 0.00000 0.00027 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00027 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 -0.00169 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00740 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00499 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00707 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00068 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00271 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00271 + 35 6PZ 0.00000 0.00000 -0.00247 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00649 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00649 + 38 7PZ 0.00000 0.00000 0.00572 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00513 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00513 + 41 8PZ 0.00000 0.00000 0.00316 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00017 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00017 + 44 9PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00072 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00085 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00085 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00003 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00027 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00027 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 1.08431 + 29 2S 0.00000 0.00000 -0.31252 1.16134 + 30 3S 0.00000 0.00000 0.03049 -0.10858 0.26249 + 31 4S 0.00000 0.00000 0.05091 -0.19587 0.28408 + 32 5S 0.00000 0.00000 0.00216 -0.00889 0.01225 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00287 -0.01076 0.01992 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00714 0.02771 -0.04626 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00088 0.00061 -0.02727 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00025 0.00071 -0.00203 + 45 10D 0 0.00000 0.00000 0.00042 -0.00143 0.00275 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00129 -0.00593 0.00081 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.32771 + 32 5S 0.01811 0.00208 + 33 6PX 0.00000 0.00000 1.02282 + 34 6PY 0.00000 0.00000 0.00000 1.02282 + 35 6PZ 0.04130 0.00706 0.00000 0.00000 1.03335 + 36 7PX 0.00000 0.00000 -0.05792 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.05792 0.00000 + 38 7PZ -0.10053 -0.01913 0.00000 0.00000 -0.08133 + 39 8PX 0.00000 0.00000 -0.05454 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.05454 0.00000 + 41 8PZ -0.05479 -0.01056 0.00000 0.00000 -0.05514 + 42 9PX 0.00000 0.00000 -0.00172 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00172 0.00000 + 44 9PZ -0.00081 0.00033 0.00000 0.00000 0.00171 + 45 10D 0 -0.00572 -0.00271 0.00000 0.00000 -0.01355 + 46 10D+1 0.00000 0.00000 -0.00862 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 -0.00862 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00091 -0.00017 0.00000 0.00000 -0.00242 + 51 11D+1 0.00000 0.00000 -0.00313 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00313 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.15700 + 37 7PY 0.00000 0.15700 + 38 7PZ 0.00000 0.00000 0.21104 + 39 8PX 0.12411 0.00000 0.00000 0.09819 + 40 8PY 0.00000 0.12411 0.00000 0.00000 0.09819 + 41 8PZ 0.00000 0.00000 0.12166 0.00000 0.00000 + 42 9PX 0.00419 0.00000 0.00000 0.00331 0.00000 + 43 9PY 0.00000 0.00419 0.00000 0.00000 0.00331 + 44 9PZ 0.00000 0.00000 -0.00436 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.03220 0.00000 0.00000 + 46 10D+1 0.02069 0.00000 0.00000 0.01636 0.00000 + 47 10D-1 0.00000 0.02069 0.00000 0.00000 0.01636 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00378 0.00000 0.00000 + 51 11D+1 0.00648 0.00000 0.00000 0.00513 0.00000 + 52 11D-1 0.00000 0.00648 0.00000 0.00000 0.00513 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.07350 + 42 9PX 0.00000 0.00011 + 43 9PY 0.00000 0.00000 0.00011 + 44 9PZ -0.00225 0.00000 0.00000 0.00015 + 45 10D 0 0.01776 0.00000 0.00000 -0.00085 0.00552 + 46 10D+1 0.00000 0.00055 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00055 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00294 0.00000 0.00000 -0.00004 0.00048 + 51 11D+1 0.00000 0.00017 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00017 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00273 + 47 10D-1 0.00000 0.00273 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00026 + 51 11D+1 0.00085 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00085 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00027 + 52 11D-1 0.00000 0.00027 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16861 + 2 2S -0.16985 2.32269 + 3 3S -0.00280 -0.03723 0.52497 + 4 4S 0.00442 -0.11635 0.48122 0.65543 + 5 5S 0.00008 -0.00240 0.01246 0.02884 0.00415 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 0.00000 -0.00011 -0.00004 + 29 2S 0.00000 0.00000 0.00000 0.00343 0.00129 + 30 3S 0.00000 0.00000 -0.00141 -0.01602 -0.00375 + 31 4S -0.00011 0.00343 -0.01602 -0.04983 -0.00524 + 32 5S -0.00004 0.00129 -0.00375 -0.00524 0.00095 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00025 -0.00007 0.00016 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00001 -0.00052 0.00992 0.00005 -0.00303 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00012 0.00426 -0.00462 -0.03364 -0.00679 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00002 0.00050 -0.00215 -0.00229 0.00030 + 45 10D 0 0.00001 -0.00048 0.00489 0.00209 -0.00013 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00009 0.00270 -0.00476 -0.00610 -0.00019 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.08162 + 7 6PY 0.00000 2.08162 + 8 6PZ 0.00000 0.00000 2.06671 + 9 7PX -0.06705 0.00000 0.00000 0.52152 + 10 7PY 0.00000 -0.06705 0.00000 0.00000 0.52152 + 11 7PZ 0.00000 0.00000 -0.05393 0.00000 0.00000 + 12 8PX -0.01732 0.00000 0.00000 0.28254 0.00000 + 13 8PY 0.00000 -0.01732 0.00000 0.00000 0.28254 + 14 8PZ 0.00000 0.00000 -0.00985 0.00000 0.00000 + 15 9PX -0.00028 0.00000 0.00000 0.00669 0.00000 + 16 9PY 0.00000 -0.00028 0.00000 0.00000 0.00669 + 17 9PZ 0.00000 0.00000 0.00007 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00025 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00007 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00016 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00008 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00008 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX -0.00008 0.00000 0.00000 0.00428 0.00000 + 37 7PY 0.00000 -0.00008 0.00000 0.00000 0.00428 + 38 7PZ 0.00000 0.00000 -0.00238 0.00000 0.00000 + 39 8PX -0.00036 0.00000 0.00000 0.00665 0.00000 + 40 8PY 0.00000 -0.00036 0.00000 0.00000 0.00665 + 41 8PZ 0.00000 0.00000 -0.00385 0.00000 0.00000 + 42 9PX 0.00008 0.00000 0.00000 -0.00206 0.00000 + 43 9PY 0.00000 0.00008 0.00000 0.00000 -0.00206 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00084 0.00000 0.00000 + 46 10D+1 -0.00016 0.00000 0.00000 0.00589 0.00000 + 47 10D-1 0.00000 -0.00016 0.00000 0.00000 0.00589 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00020 0.00000 0.00000 + 51 11D+1 -0.00018 0.00000 0.00000 0.00342 0.00000 + 52 11D-1 0.00000 -0.00018 0.00000 0.00000 0.00342 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.42208 + 12 8PX 0.00000 0.39687 + 13 8PY 0.00000 0.00000 0.39687 + 14 8PZ 0.15202 0.00000 0.00000 0.14701 + 15 9PX 0.00000 0.01957 0.00000 0.00000 0.00324 + 16 9PY 0.00000 0.00000 0.01957 0.00000 0.00000 + 17 9PZ -0.00175 0.00000 0.00000 -0.00283 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00001 0.00000 0.00000 -0.00012 0.00000 + 29 2S -0.00052 0.00000 0.00000 0.00426 0.00000 + 30 3S 0.00992 0.00000 0.00000 -0.00462 0.00000 + 31 4S 0.00005 0.00000 0.00000 -0.03364 0.00000 + 32 5S -0.00303 0.00000 0.00000 -0.00679 0.00000 + 33 6PX 0.00000 -0.00036 0.00000 0.00000 0.00008 + 34 6PY 0.00000 0.00000 -0.00036 0.00000 0.00000 + 35 6PZ -0.00238 0.00000 0.00000 -0.00385 0.00000 + 36 7PX 0.00000 0.00665 0.00000 0.00000 -0.00206 + 37 7PY 0.00000 0.00000 0.00665 0.00000 0.00000 + 38 7PZ 0.07865 0.00000 0.00000 0.06406 0.00000 + 39 8PX 0.00000 -0.00165 0.00000 0.00000 -0.00750 + 40 8PY 0.00000 0.00000 -0.00165 0.00000 0.00000 + 41 8PZ 0.06406 0.00000 0.00000 0.04755 0.00000 + 42 9PX 0.00000 -0.00750 0.00000 0.00000 -0.00215 + 43 9PY 0.00000 0.00000 -0.00750 0.00000 0.00000 + 44 9PZ 0.00004 0.00000 0.00000 0.00035 0.00000 + 45 10D 0 0.01510 0.00000 0.00000 0.00290 0.00000 + 46 10D+1 0.00000 0.00830 0.00000 0.00000 0.00014 + 47 10D-1 0.00000 0.00000 0.00830 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00211 0.00000 0.00000 -0.00017 0.00000 + 51 11D+1 0.00000 0.00434 0.00000 0.00000 0.00003 + 52 11D-1 0.00000 0.00000 0.00434 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00324 + 17 9PZ 0.00000 0.00029 + 18 10D 0 0.00000 0.00000 0.01104 + 19 10D+1 0.00000 0.00000 0.00000 0.00648 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00648 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00055 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00091 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00091 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 -0.00002 0.00001 0.00000 0.00000 + 29 2S 0.00000 0.00050 -0.00048 0.00000 0.00000 + 30 3S 0.00000 -0.00215 0.00489 0.00000 0.00000 + 31 4S 0.00000 -0.00229 0.00209 0.00000 0.00000 + 32 5S 0.00000 0.00030 -0.00013 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00016 0.00000 + 34 6PY 0.00008 0.00000 0.00000 0.00000 -0.00016 + 35 6PZ 0.00000 0.00000 -0.00084 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00589 0.00000 + 37 7PY -0.00206 0.00000 0.00000 0.00000 0.00589 + 38 7PZ 0.00000 0.00004 0.01510 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00830 0.00000 + 40 8PY -0.00750 0.00000 0.00000 0.00000 0.00830 + 41 8PZ 0.00000 0.00035 0.00290 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00014 0.00000 + 43 9PY -0.00215 0.00000 0.00000 0.00000 0.00014 + 44 9PZ 0.00000 -0.00010 0.00005 0.00000 0.00000 + 45 10D 0 0.00000 0.00005 0.00256 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00102 0.00000 + 47 10D-1 0.00014 0.00000 0.00000 0.00000 0.00102 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00048 0.00000 + 52 11D-1 0.00003 0.00000 0.00000 0.00000 0.00048 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00052 + 24 11D+1 0.00000 0.00000 0.00000 0.00055 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00055 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00270 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00476 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00610 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00019 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00018 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00018 + 35 6PZ 0.00000 0.00000 -0.00020 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00342 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00342 + 38 7PZ 0.00000 0.00000 0.00211 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00434 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00434 + 41 8PZ 0.00000 0.00000 -0.00017 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 44 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00048 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00048 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00019 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00019 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 S 1S 0.00000 0.00000 2.16861 + 29 2S 0.00000 0.00000 -0.16985 2.32269 + 30 3S 0.00000 0.00000 -0.00280 -0.03723 0.52497 + 31 4S 0.00000 0.00000 0.00442 -0.11635 0.48122 + 32 5S 0.00000 0.00000 0.00008 -0.00240 0.01246 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.65543 + 32 5S 0.02884 0.00415 + 33 6PX 0.00000 0.00000 2.08162 + 34 6PY 0.00000 0.00000 0.00000 2.08162 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 2.06671 + 36 7PX 0.00000 0.00000 -0.06705 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.06705 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05393 + 39 8PX 0.00000 0.00000 -0.01732 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.01732 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00985 + 42 9PX 0.00000 0.00000 -0.00028 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00028 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00007 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.52152 + 37 7PY 0.00000 0.52152 + 38 7PZ 0.00000 0.00000 0.42208 + 39 8PX 0.28254 0.00000 0.00000 0.39687 + 40 8PY 0.00000 0.28254 0.00000 0.00000 0.39687 + 41 8PZ 0.00000 0.00000 0.15202 0.00000 0.00000 + 42 9PX 0.00669 0.00000 0.00000 0.01957 0.00000 + 43 9PY 0.00000 0.00669 0.00000 0.00000 0.01957 + 44 9PZ 0.00000 0.00000 -0.00175 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.14701 + 42 9PX 0.00000 0.00324 + 43 9PY 0.00000 0.00000 0.00324 + 44 9PZ -0.00283 0.00000 0.00000 0.00029 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.01104 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00055 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00648 + 47 10D-1 0.00000 0.00648 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00052 + 51 11D+1 0.00091 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00091 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00055 + 52 11D-1 0.00000 0.00055 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00011 1.00005 1.00005 0.00000 + 2 2S 2.00803 1.00401 1.00401 0.00000 + 3 3S 0.96047 0.48023 0.48023 0.00000 + 4 4S 0.94583 0.47291 0.47291 0.00000 + 5 5S 0.02666 0.01333 0.01333 0.00000 + 6 6PX 1.99626 0.99869 0.99756 0.00113 + 7 6PY 1.99626 0.99869 0.99756 0.00113 + 8 6PZ 1.99557 0.99778 0.99778 0.00000 + 9 7PX 0.76179 0.51604 0.24575 0.27029 + 10 7PY 0.76179 0.51604 0.24575 0.27029 + 11 7PZ 0.68245 0.34122 0.34122 0.00000 + 12 8PX 0.69143 0.45456 0.23686 0.21770 + 13 8PY 0.69143 0.45456 0.23686 0.21770 + 14 8PZ 0.35627 0.17814 0.17814 0.00000 + 15 9PX 0.01775 0.01272 0.00503 0.00769 + 16 9PY 0.01775 0.01272 0.00503 0.00769 + 17 9PZ -0.00752 -0.00376 -0.00376 0.00000 + 18 10D 0 0.03775 0.01887 0.01887 0.00000 + 19 10D+1 0.02305 0.01395 0.00910 0.00486 + 20 10D-1 0.02305 0.01395 0.00910 0.00486 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00561 -0.00281 -0.00281 0.00000 + 24 11D+1 0.00973 0.00403 0.00570 -0.00167 + 25 11D-1 0.00973 0.00403 0.00570 -0.00167 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 S 1S 2.00011 1.00005 1.00005 0.00000 + 29 2S 2.00803 1.00401 1.00401 0.00000 + 30 3S 0.96047 0.48023 0.48023 0.00000 + 31 4S 0.94583 0.47291 0.47291 0.00000 + 32 5S 0.02666 0.01333 0.01333 0.00000 + 33 6PX 1.99626 0.99869 0.99756 0.00113 + 34 6PY 1.99626 0.99869 0.99756 0.00113 + 35 6PZ 1.99557 0.99778 0.99778 0.00000 + 36 7PX 0.76179 0.51604 0.24575 0.27029 + 37 7PY 0.76179 0.51604 0.24575 0.27029 + 38 7PZ 0.68245 0.34122 0.34122 0.00000 + 39 8PX 0.69143 0.45456 0.23686 0.21770 + 40 8PY 0.69143 0.45456 0.23686 0.21770 + 41 8PZ 0.35627 0.17814 0.17814 0.00000 + 42 9PX 0.01775 0.01272 0.00503 0.00769 + 43 9PY 0.01775 0.01272 0.00503 0.00769 + 44 9PZ -0.00752 -0.00376 -0.00376 0.00000 + 45 10D 0 0.03775 0.01887 0.01887 0.00000 + 46 10D+1 0.02305 0.01395 0.00910 0.00486 + 47 10D-1 0.02305 0.01395 0.00910 0.00486 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00561 -0.00281 -0.00281 0.00000 + 51 11D+1 0.00973 0.00403 0.00570 -0.00167 + 52 11D-1 0.00973 0.00403 0.00570 -0.00167 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 S 15.809609 0.190391 + 2 S 0.190391 15.809609 + Atomic-Atomic Spin Densities. + 1 2 + 1 S 1.341469 -0.341469 + 2 S -0.341469 1.341469 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Electronic spatial extent (au): = 161.8186 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.5592 YY= -26.5592 ZZ= -24.0360 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8411 YY= -0.8411 ZZ= 1.6822 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -35.9216 YYYY= -35.9216 ZZZZ= -160.4176 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.9739 XXZZ= -35.5797 YYZZ= -35.5797 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.084642117266D+01 E-N=-2.034770204938D+03 KE= 7.949768368717D+02 + Symmetry AG KE= 3.236714274931D+02 + Symmetry B1G KE= 1.325229865277D-34 + Symmetry B2G KE= 3.717734135759D+01 + Symmetry B3G KE= 3.717734135759D+01 + Symmetry AU KE= 4.518593749657D-34 + Symmetry B1U KE= 3.201523114359D+02 + Symmetry B2U KE= 3.839920761374D+01 + Symmetry B3U KE= 3.839920761374D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -92.026091 121.179158 + 2 (SGU)--O -92.026090 121.180769 + 3 (SGG)--O -9.026209 18.708532 + 4 (SGU)--O -9.025969 18.704335 + 5 (SGG)--O -6.711076 17.572641 + 6 (SGU)--O -6.711076 17.591764 + 7 (PIU)--O -6.711009 17.593195 + 8 (PIU)--O -6.711009 17.593195 + 9 (PIG)--O -6.704711 17.593904 + 10 (PIG)--O -6.703857 17.593904 + 11 (SGG)--O -1.115173 2.300042 + 12 (SGU)--O -0.864689 2.599287 + 13 (SGG)--O -0.539839 2.075340 + 14 (PIU)--O -0.531656 1.606409 + 15 (PIU)--O -0.531656 1.606409 + 16 (PIG)--O -0.371256 1.989533 + 17 (PIG)--O -0.371256 1.989533 + 18 (SGU)--V 0.057259 0.342508 + 19 (SGG)--V 0.103882 0.316921 + 20 (PIU)--V 0.112034 0.230990 + 21 (PIU)--V 0.112034 0.230990 + 22 (SGG)--V 0.128303 0.275789 + 23 (PIG)--V 0.140682 0.252136 + 24 (PIG)--V 0.140682 0.252136 + 25 (SGU)--V 0.165741 1.685472 + 26 (SGU)--V 0.254081 0.585624 + 27 (DLTG)--V 0.292772 0.548222 + 28 (DLTG)--V 0.292772 0.548222 + 29 (PIU)--V 0.337949 0.743449 + 30 (PIU)--V 0.337949 0.743449 + 31 (SGG)--V 0.429799 0.834218 + 32 (DLTU)--V 0.431608 0.673800 + 33 (DLTU)--V 0.431608 0.673800 + 34 (PIG)--V 0.582393 1.081357 + 35 (PIG)--V 0.582393 1.081357 + 36 (SGU)--V 0.604575 1.707175 + 37 (PIU)--V 0.778747 3.021653 + 38 (PIU)--V 0.778747 3.021653 + 39 (SGU)--V 0.853719 2.961940 + 40 (SGG)--V 0.859481 2.991741 + 41 (PIG)--V 0.883488 2.665320 + 42 (PIG)--V 0.883488 2.665320 + 43 (SGG)--V 0.986726 1.834000 + 44 (PIU)--V 1.004222 1.756853 + 45 (PIU)--V 1.004222 1.756853 + 46 (DLTG)--V 1.063559 1.886729 + 47 (DLTG)--V 1.063559 1.886729 + 48 (SGG)--V 1.118007 3.244813 + 49 (DLTU)--V 1.127155 1.973086 + 50 (DLTU)--V 1.127155 1.973086 + 51 (PIG)--V 1.265462 2.251056 + 52 (PIG)--V 1.265462 2.251056 + 53 (SGU)--V 1.428222 3.399837 + 54 (SGU)--V 1.718589 3.182812 + Total kinetic energy from orbitals= 7.989559021308D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.026012 1.026012 -2.052024 + 2 Atom 1.026012 1.026012 -2.052024 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.0260 42.066 15.010 14.032 0.0056 1.0000 0.0000 + Bcc 1.0260 42.066 15.010 14.032 1.0000 -0.0056 0.0000 + + Baa -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.0260 42.066 15.010 14.032 0.0000 1.0000 0.0000 + Bcc 1.0260 42.066 15.010 14.032 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:46:34 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\S2(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,3\S\S,1,1.91215538\\Version=ES64L-G09RevD.01\State=3-SGG\HF= + -795.0537202\MP2=-795.342917\MP3=-795.3552783\PUHF=-795.0537202\PMP2-0 + =-795.342917\MP4SDQ=-795.3551861\CCSD=-795.3542461\CCSD(T)=-795.367677 + 7\RMSD=4.737e-09\PG=D*H [C*(S1.S1)]\\@ + + + THE CAUTIOUS SELDOM ERR...CONFUCIUS + Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. + File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:46:35 2019. diff --git a/G09/Small_core/Molecules/avdz/S2.xyz b/G09/Small_core/Molecules/avdz/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/G09/Small_core/Molecules/avdz/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Small_core/Molecules/avdz/SO.inp b/G09/Small_core/Molecules/avdz/SO.inp new file mode 100644 index 0000000..eb4e6e9 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Small_core/Molecules/avdz/SO.out b/G09/Small_core/Molecules/avdz/SO.out new file mode 100644 index 0000000..53843de --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SO.out @@ -0,0 +1,2332 @@ + Entering Gaussian System, Link 0=g09 + Input=SO.inp + Output=SO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7660.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7661. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:46:35 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + S 1 OS + Variables: + OS 1.49682 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 32 + AtmWgt= 15.9949146 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 16.0000000 + Leave Link 101 at Fri Apr 5 16:46:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.496819 + --------------------------------------------------------------------- + Stoichiometry OS(3) + Framework group C*V[C*(OS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 -0.997879 + 2 16 0 0.000000 0.000000 0.498940 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932 + Leave Link 202 at Fri Apr 5 16:46:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.885718729256 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.885718729256 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.885718729256 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.885718729256 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.885718729256 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.885718729256 + 0.3320000000D+00 0.1000000000D+01 + Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.942859364628 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.942859364628 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.942859364628 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.942859364628 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 0.942859364628 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 0.942859364628 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.942859364628 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.942859364628 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.942859364628 + 0.1520000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 11 beta electrons + nuclear repulsion energy 45.2524186187 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:46:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 6.49D-03 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Fri Apr 5 16:46:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:46:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -471.936470532656 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Fri Apr 5 16:46:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1702414. + IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585 + LenX= 33088585 LenY= 33085228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -472.261735580824 + DIIS: error= 4.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -472.261735580824 IErMin= 1 ErrMin= 4.06D-02 + ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.48D-01 + IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.237 Goal= None Shift= 0.000 + GapD= 0.237 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.71D-03 MaxDP=1.61D-01 OVMax= 1.61D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -472.280806131248 Delta-E= -0.019070550423 Rises=F Damp=T + DIIS: error= 2.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -472.280806131248 IErMin= 2 ErrMin= 2.13D-02 + ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 1.48D-01 + IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 + Coeff-Com: 0.116D+00 0.884D+00 + Coeff-En: 0.345D+00 0.655D+00 + Coeff: 0.164D+00 0.836D+00 + Gap= 0.212 Goal= None Shift= 0.000 + RMSDP=3.36D-03 MaxDP=3.95D-02 DE=-1.91D-02 OVMax= 1.49D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -472.339040435736 Delta-E= -0.058234304488 Rises=F Damp=F + DIIS: error= 1.14D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -472.339040435736 IErMin= 3 ErrMin= 1.14D-02 + ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-03 BMatP= 2.44D-02 + IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 + Coeff-Com: -0.155D+00 0.292D+00 0.863D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.137D+00 0.258D+00 0.879D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.94D-03 MaxDP=2.86D-02 DE=-5.82D-02 OVMax= 5.90D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -472.347102461039 Delta-E= -0.008062025303 Rises=F Damp=F + DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -472.347102461039 IErMin= 4 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 7.33D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.101D-01-0.162D-01-0.216D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.998D-02-0.161D-01-0.213D-01 0.103D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.44D-04 MaxDP=5.30D-03 DE=-8.06D-03 OVMax= 5.94D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -472.347236920899 Delta-E= -0.000134459860 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -472.347236920899 IErMin= 5 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 8.73D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.887D-02 0.145D-01 0.169D-01-0.200D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.884D-02 0.145D-01 0.169D-01-0.199D+00 0.118D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=9.99D-05 MaxDP=1.22D-03 DE=-1.34D-04 OVMax= 1.60D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -472.347247395594 Delta-E= -0.000010474696 Rises=F Damp=F + DIIS: error= 2.90D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -472.347247395594 IErMin= 6 ErrMin= 2.90D-04 + ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 8.42D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 + Coeff-Com: -0.549D-02 0.109D-01 0.387D-02-0.850D-01 0.573D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.547D-02 0.108D-01 0.386D-02-0.848D-01 0.571D-01 0.102D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=5.57D-05 MaxDP=7.77D-04 DE=-1.05D-05 OVMax= 1.19D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -472.347251023035 Delta-E= -0.000003627441 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -472.347251023035 IErMin= 7 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 4.34D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 + Coeff-Com: -0.695D-03 0.203D-02-0.700D-02-0.996D-02-0.950D-01 0.207D+00 + Coeff-Com: 0.904D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.694D-03 0.203D-02-0.699D-02-0.994D-02-0.949D-01 0.206D+00 + Coeff: 0.904D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.64D-05 MaxDP=4.63D-04 DE=-3.63D-06 OVMax= 7.72D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -472.347252019134 Delta-E= -0.000000996099 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -472.347252019134 IErMin= 8 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 7.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01 + Coeff-Com: -0.697D-01 0.116D+01 + Coeff: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01 + Coeff: -0.697D-01 0.116D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=7.51D-05 DE=-9.96D-07 OVMax= 1.33D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -472.347252059516 Delta-E= -0.000000040381 Rises=F Damp=F + DIIS: error= 1.81D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -472.347252059516 IErMin= 9 ErrMin= 1.81D-06 + ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 3.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03 + Coeff-Com: -0.202D-01-0.124D+00 0.114D+01 + Coeff: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03 + Coeff: -0.202D-01-0.124D+00 0.114D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=7.10D-07 MaxDP=1.03D-05 DE=-4.04D-08 OVMax= 1.27D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -472.347252060067 Delta-E= -0.000000000552 Rises=F Damp=F + DIIS: error= 6.23D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -472.347252060067 IErMin=10 ErrMin= 6.23D-07 + ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 3.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02 + Coeff-Com: 0.375D-02-0.320D-01-0.985D-01 0.112D+01 + Coeff: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02 + Coeff: 0.375D-02-0.320D-01-0.985D-01 0.112D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.95D-07 MaxDP=2.68D-06 DE=-5.52D-10 OVMax= 5.75D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -472.347252060110 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 2.05D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -472.347252060110 IErMin=11 ErrMin= 2.05D-07 + ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 2.30D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03 + Coeff-Com: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01 + Coeff: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03 + Coeff: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=4.15D-07 DE=-4.25D-11 OVMax= 7.11D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -472.347252060112 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.33D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -472.347252060112 IErMin=12 ErrMin= 1.33D-07 + ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 2.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04 + Coeff-Com: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01 + Coeff: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04 + Coeff: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.73D-08 MaxDP=1.57D-07 DE=-2.05D-12 OVMax= 2.95D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -472.347252060113 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.42D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -472.347252060113 IErMin=13 ErrMin= 9.42D-08 + ErrMax= 9.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 1.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04 + Coeff-Com: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01 + Coeff-Com: 0.251D+01 + Coeff: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04 + Coeff: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01 + Coeff: 0.251D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.58D-08 MaxDP=2.40D-07 DE=-1.36D-12 OVMax= 5.03D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -472.347252060114 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.76D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -472.347252060114 IErMin=14 ErrMin= 2.76D-08 + ErrMax= 2.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-14 BMatP= 6.15D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04 + Coeff-Com: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00 + Coeff-Com: -0.119D+00 0.136D+01 + Coeff: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04 + Coeff: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00 + Coeff: -0.119D+00 0.136D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=1.11D-07 DE=-9.09D-13 OVMax= 2.05D-07 + + Cycle 15 Pass 1 IDiag 1: + E= -472.347252060114 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.47D-09 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -472.347252060114 IErMin=15 ErrMin= 1.47D-09 + ErrMax= 1.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-16 BMatP= 5.68D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.740D-08-0.226D-07 0.684D-09 0.154D-06 0.855D-06 0.242D-05 + Coeff-Com: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00 + Coeff-Com: -0.140D+00-0.117D+00 0.114D+01 + Coeff: 0.740D-08-0.226D-07 0.684D-09 0.154D-06 0.855D-06 0.242D-05 + Coeff: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00 + Coeff: -0.140D+00-0.117D+00 0.114D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=6.75D-10 MaxDP=7.28D-09 DE= 4.55D-13 OVMax= 1.08D-08 + + SCF Done: E(ROHF) = -472.347252060 A.U. after 15 cycles + NFock= 15 Conv=0.67D-09 -V/T= 2.0005 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 4.721263864371D+02 PE=-1.214306520451D+03 EE= 2.245804633349D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 16:46:37 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.00D-06 + Largest core mixing into a valence orbital is 5.50D-06 + Largest valence mixing into a core orbital is 7.45D-06 + Largest core mixing into a valence orbital is 5.87D-06 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 13 NBE= 11 NFC= 1 NFV= 0 + NROrb= 49 NOA= 12 NOB= 10 NVA= 37 NVB= 39 + Singles contribution to E2= -0.7865690339D-02 + Leave Link 801 at Fri Apr 5 16:46:37 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 12 LenV= 33323935 + LASXX= 148632 LTotXX= 148632 LenRXX= 148632 + LTotAB= 170373 MaxLAS= 873180 LenRXY= 873180 + NonZer= 920808 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2987892 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 10 LenV= 33323935 + LASXX= 129815 LTotXX= 129815 LenRXX= 727650 + LTotAB= 83511 MaxLAS= 727650 LenRXY= 83511 + NonZer= 767340 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2384025 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1554315951D-01 E2= -0.4753360767D-01 + alpha-beta T2 = 0.8523735063D-01 E2= -0.2421102270D+00 + beta-beta T2 = 0.2479587116D-01 E2= -0.5272807008D-01 + ANorm= 0.1063785515D+01 + E2 = -0.3502375951D+00 EUMP2 = -0.47269748965517D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.47234725206D+03 E(PMP2)= -0.47269748966D+03 + Leave Link 804 at Fri Apr 5 16:46:39 2019, MaxMem= 33554432 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + MP4(R+Q)= -0.25593324D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.9018614D-02 conv= 1.00D-05. + RLE energy= -0.3433896104 + E3= 0.93580491D-02 EROMP3= -0.47268813161D+03 + E4(SDQ)= -0.12516401D-01 ROMP4(SDQ)= -0.47270064801D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.34324204 E(Corr)= -472.69049410 + NORM(A)= 0.10604307D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 5.8805386D-01 conv= 1.00D-05. + RLE energy= -0.3412710857 + DE(Corr)= -0.33308738 E(CORR)= -472.68033944 Delta= 1.02D-02 + NORM(A)= 0.10592516D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 4.5077573D-01 conv= 1.00D-05. + RLE energy= -0.3454227862 + DE(Corr)= -0.33653896 E(CORR)= -472.68379102 Delta=-3.45D-03 + NORM(A)= 0.10619528D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 2.8948321D-01 conv= 1.00D-05. + RLE energy= -0.3500211948 + DE(Corr)= -0.34087671 E(CORR)= -472.68812877 Delta=-4.34D-03 + NORM(A)= 0.10716352D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 1.0724649D-01 conv= 1.00D-05. + RLE energy= -0.3493598442 + DE(Corr)= -0.35194667 E(CORR)= -472.69919873 Delta=-1.11D-02 + NORM(A)= 0.10696967D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 1.6663148D-02 conv= 1.00D-05. + RLE energy= -0.3494276521 + DE(Corr)= -0.34898354 E(CORR)= -472.69623560 Delta= 2.96D-03 + NORM(A)= 0.10706465D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 4.0775994D-03 conv= 1.00D-05. + RLE energy= -0.3493985340 + DE(Corr)= -0.34942000 E(CORR)= -472.69667206 Delta=-4.36D-04 + NORM(A)= 0.10707526D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 2.1172024D-03 conv= 1.00D-05. + RLE energy= -0.3494116541 + DE(Corr)= -0.34942225 E(CORR)= -472.69667431 Delta=-2.25D-06 + NORM(A)= 0.10707627D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 7.2869130D-04 conv= 1.00D-05. + RLE energy= -0.3494120730 + DE(Corr)= -0.34940669 E(CORR)= -472.69665875 Delta= 1.56D-05 + NORM(A)= 0.10707699D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 2.1135364D-04 conv= 1.00D-05. + RLE energy= -0.3494078357 + DE(Corr)= -0.34941053 E(CORR)= -472.69666259 Delta=-3.84D-06 + NORM(A)= 0.10707656D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 7.4598920D-05 conv= 1.00D-05. + RLE energy= -0.3494096520 + DE(Corr)= -0.34940950 E(CORR)= -472.69666156 Delta= 1.03D-06 + NORM(A)= 0.10707662D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 2.4296221D-05 conv= 1.00D-05. + RLE energy= -0.3494094503 + DE(Corr)= -0.34940946 E(CORR)= -472.69666152 Delta= 3.68D-08 + NORM(A)= 0.10707664D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 1.1908856D-05 conv= 1.00D-05. + RLE energy= -0.3494097541 + DE(Corr)= -0.34940965 E(CORR)= -472.69666171 Delta=-1.88D-07 + NORM(A)= 0.10707668D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 5.5232444D-06 conv= 1.00D-05. + RLE energy= -0.3494097157 + DE(Corr)= -0.34940966 E(CORR)= -472.69666172 Delta=-9.47D-09 + NORM(A)= 0.10707671D+01 + CI/CC converged in 14 iterations to DelEn=-9.47D-09 Conv= 1.00D-07 ErrA1= 5.52D-06 Conv= 1.00D-05 + Largest amplitude= 6.81D-02 + Time for triples= 31.75 seconds. + T4(CCSD)= -0.15015204D-01 + T5(CCSD)= 0.10931506D-02 + CCSD(T)= -0.47271058377D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:48:56 2019, MaxMem= 33554432 cpu: 43.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -92.08764 -20.64023 -9.08230 -6.77008 -6.77008 + Alpha occ. eigenvalues -- -6.75946 -1.43548 -0.95385 -0.64933 -0.64933 + Alpha occ. eigenvalues -- -0.63008 -0.41569 -0.41569 + Alpha virt. eigenvalues -- 0.07070 0.09228 0.10299 0.10299 0.19956 + Alpha virt. eigenvalues -- 0.23513 0.24548 0.24548 0.31852 0.31852 + Alpha virt. eigenvalues -- 0.40314 0.44364 0.44364 0.61097 0.74111 + Alpha virt. eigenvalues -- 0.74111 0.77651 0.94403 1.00882 1.00882 + Alpha virt. eigenvalues -- 1.01039 1.01039 1.04654 1.04654 1.26972 + Alpha virt. eigenvalues -- 1.29416 1.29416 1.51346 1.55352 1.55352 + Alpha virt. eigenvalues -- 1.73211 2.84130 3.54173 3.54173 3.63892 + Alpha virt. eigenvalues -- 3.63892 3.69014 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -92.08764 -20.64023 -9.08230 -6.77008 -6.77008 + 1 1 O 1S 0.00001 0.99735 -0.00013 0.00052 0.00000 + 2 2S 0.00002 0.01613 0.00056 -0.00075 0.00000 + 3 3S 0.00001 -0.00873 0.00063 -0.00025 0.00000 + 4 4S 0.00028 -0.00294 0.00573 -0.00075 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00011 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00002 0.00170 0.00017 -0.00111 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00006 -0.00400 -0.00133 0.00031 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00012 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00012 -0.00079 0.00259 -0.00017 0.00000 + 14 8D 0 -0.00003 0.00011 -0.00005 -0.00060 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00009 -0.00113 -0.00192 0.00041 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 1.00127 0.00000 -0.27493 -0.00191 0.00000 + 25 2S -0.00444 -0.00016 1.03661 0.00692 0.00000 + 26 3S 0.00096 -0.00015 0.03756 -0.00176 0.00000 + 27 4S -0.00079 0.00558 -0.01826 0.00061 0.00000 + 28 5S -0.00002 0.00160 -0.00038 0.00053 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.99659 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.00005 0.00011 -0.00592 0.99625 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.01025 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ -0.00009 -0.00131 -0.00334 0.01139 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00040 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00016 -0.00420 0.00381 -0.00113 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00004 -0.00014 0.00077 -0.00008 0.00000 + 41 10D 0 0.00005 0.00050 0.00129 -0.00095 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00040 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00008 0.00158 -0.00188 0.00055 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00029 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.75946 -1.43548 -0.95385 -0.64933 -0.64933 + 1 1 O 1S 0.00000 -0.19647 0.10462 0.03955 0.00000 + 2 2S 0.00000 0.40725 -0.23676 -0.09701 0.00000 + 3 3S 0.00000 0.47678 -0.31899 -0.14003 0.00000 + 4 4S 0.00000 0.06934 -0.04344 -0.05158 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.50484 + 6 5PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.11707 0.22250 0.45767 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.37069 + 9 6PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.08670 0.11001 0.29129 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.04758 + 12 7PY 0.00012 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00259 -0.00216 0.00637 0.00000 + 14 8D 0 0.00000 0.01596 0.01161 0.01900 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02037 + 16 8D-1 0.00013 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.01007 0.00531 0.01077 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.04219 + 21 9D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.03348 0.06888 -0.02145 0.00000 + 25 2S 0.00000 -0.11680 -0.24671 0.08525 0.00000 + 26 3S 0.00000 0.21590 0.46729 -0.13636 0.00000 + 27 4S 0.00000 0.05476 0.44129 -0.28675 0.00000 + 28 5S 0.00000 -0.04133 0.00892 -0.03913 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.14167 + 30 6PY 0.99659 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.07927 -0.02306 0.18413 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.32089 + 33 7PY 0.01025 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 -0.14242 0.04929 -0.42180 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.18606 + 36 8PY -0.00040 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.03694 0.04979 -0.17422 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00745 + 39 9PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.01206 -0.00198 0.00552 0.00000 + 41 10D 0 0.00000 0.05514 0.00145 0.08226 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.06398 + 43 10D-1 -0.00040 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.03412 -0.01084 -0.02071 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.01118 + 48 11D-1 0.00029 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.63008 -0.41569 -0.41569 0.07070 0.09228 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.03286 0.01873 + 2 2S 0.00000 0.00000 0.00000 0.08501 -0.02000 + 3 3S 0.00000 0.00000 0.00000 0.15890 -0.22773 + 4 4S 0.00000 0.00000 0.00000 1.78111 -2.16766 + 5 5PX 0.00000 -0.38157 0.00000 0.00000 0.00000 + 6 5PY 0.50484 0.00000 -0.38157 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.08600 0.05411 + 8 6PX 0.00000 -0.31484 0.00000 0.00000 0.00000 + 9 6PY 0.37069 0.00000 -0.31484 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.19129 -0.13950 + 11 7PX 0.00000 -0.09225 0.00000 0.00000 0.00000 + 12 7PY 0.04758 0.00000 -0.09225 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.31362 -0.91490 + 14 8D 0 0.00000 0.00000 0.00000 0.00062 0.00137 + 15 8D+1 0.00000 -0.00016 0.00000 0.00000 0.00000 + 16 8D-1 0.02037 0.00000 -0.00016 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.02180 -0.05078 + 20 9D+1 0.00000 -0.01778 0.00000 0.00000 0.00000 + 21 9D-1 0.04219 0.00000 -0.01778 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 -0.00830 -0.01725 + 25 2S 0.00000 0.00000 0.00000 0.05582 0.06190 + 26 3S 0.00000 0.00000 0.00000 -0.02036 -0.12469 + 27 4S 0.00000 0.00000 0.00000 -0.48472 -0.17269 + 28 5S 0.00000 0.00000 0.00000 -1.26424 3.03854 + 29 6PX 0.00000 -0.22503 0.00000 0.00000 0.00000 + 30 6PY -0.14167 0.00000 -0.22503 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.03374 0.03823 + 32 7PX 0.00000 0.55532 0.00000 0.00000 0.00000 + 33 7PY 0.32089 0.00000 0.55532 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.08749 -0.07893 + 35 8PX 0.00000 0.49910 0.00000 0.00000 0.00000 + 36 8PY 0.18606 0.00000 0.49910 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.35500 -0.82418 + 38 9PX 0.00000 0.05288 0.00000 0.00000 0.00000 + 39 9PY -0.00745 0.00000 0.05288 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 1.53537 -0.22845 + 41 10D 0 0.00000 0.00000 0.00000 0.07454 0.01706 + 42 10D+1 0.00000 0.06994 0.00000 0.00000 0.00000 + 43 10D-1 -0.06398 0.00000 0.06994 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.05303 0.14270 + 47 11D+1 0.00000 0.03358 0.00000 0.00000 0.00000 + 48 11D-1 0.01118 0.00000 0.03358 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.10299 0.10299 0.19956 0.23513 0.24548 + 1 1 O 1S 0.00000 0.00000 0.01963 0.05641 0.00000 + 2 2S 0.00000 0.00000 -0.06945 -0.10638 0.00000 + 3 3S 0.00000 0.00000 -0.00934 -0.38069 0.00000 + 4 4S 0.00000 0.00000 2.47227 1.46958 0.00000 + 5 5PX 0.00000 -0.00462 0.00000 0.00000 -0.16495 + 6 5PY -0.00462 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.22462 -0.16611 0.00000 + 8 6PX 0.00000 0.03673 0.00000 0.00000 -0.32132 + 9 6PY 0.03673 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.00731 -0.02663 0.00000 + 11 7PX 0.00000 -0.35412 0.00000 0.00000 1.81652 + 12 7PY -0.35412 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 1.67483 -1.02453 0.00000 + 14 8D 0 0.00000 0.00000 -0.01882 0.01099 0.00000 + 15 8D+1 0.00000 -0.00402 0.00000 0.00000 -0.02020 + 16 8D-1 -0.00402 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.10864 -0.02482 0.00000 + 20 9D+1 0.00000 -0.00262 0.00000 0.00000 0.05568 + 21 9D-1 -0.00262 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00421 0.01937 0.00000 + 25 2S 0.00000 0.00000 0.05907 -0.09141 0.00000 + 26 3S 0.00000 0.00000 0.14545 0.11111 0.00000 + 27 4S 0.00000 0.00000 -1.28468 0.84299 0.00000 + 28 5S 0.00000 0.00000 -1.54790 -1.17988 0.00000 + 29 6PX 0.00000 0.06274 0.00000 0.00000 0.00360 + 30 6PY 0.06274 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.06764 0.09563 0.00000 + 32 7PX 0.00000 -0.13328 0.00000 0.00000 0.01111 + 33 7PY -0.13328 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.12676 -0.22896 0.00000 + 35 8PX 0.00000 -0.42955 0.00000 0.00000 -0.28420 + 36 8PY -0.42955 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.24569 -0.41877 0.00000 + 38 9PX 0.00000 1.41252 0.00000 0.00000 -0.89573 + 39 9PY 1.41252 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.57718 1.35230 0.00000 + 41 10D 0 0.00000 0.00000 -0.18497 -0.09372 0.00000 + 42 10D+1 0.00000 0.02092 0.00000 0.00000 -0.00890 + 43 10D-1 0.02092 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.38375 -0.40671 0.00000 + 47 11D+1 0.00000 -0.04220 0.00000 0.00000 0.17653 + 48 11D-1 -0.04220 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.24548 0.31852 0.31852 0.40314 0.44364 + 1 1 O 1S 0.00000 0.00000 0.00000 0.04094 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.08992 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.40622 0.00000 + 4 4S 0.00000 0.00000 0.00000 6.64425 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.16495 0.00000 0.00000 0.00000 0.17445 + 7 5PZ 0.00000 0.00000 0.00000 0.17148 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY -0.32132 0.00000 0.00000 0.00000 0.51002 + 10 6PZ 0.00000 0.00000 0.00000 0.89980 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 1.81652 0.00000 0.00000 0.00000 0.67465 + 13 7PZ 0.00000 0.00000 0.00000 1.84195 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 -0.01784 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.02020 0.00000 0.00000 0.00000 -0.02543 + 17 8D+2 0.00000 0.00000 0.01204 0.00000 0.00000 + 18 8D-2 0.00000 0.01204 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.15406 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.05568 0.00000 0.00000 0.00000 0.07271 + 22 9D+2 0.00000 0.00000 0.00958 0.00000 0.00000 + 23 9D-2 0.00000 0.00958 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 -0.01505 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.13146 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00380 0.00000 + 27 4S 0.00000 0.00000 0.00000 -2.27157 0.00000 + 28 5S 0.00000 0.00000 0.00000 -3.92034 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00360 0.00000 0.00000 0.00000 0.04989 + 31 6PZ 0.00000 0.00000 0.00000 -0.05162 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.01111 0.00000 0.00000 0.00000 -0.16044 + 34 7PZ 0.00000 0.00000 0.00000 0.16673 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY -0.28420 0.00000 0.00000 0.00000 -0.20863 + 37 8PZ 0.00000 0.00000 0.00000 1.97115 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY -0.89573 0.00000 0.00000 0.00000 -0.48632 + 40 9PZ 0.00000 0.00000 0.00000 1.06166 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 -0.02099 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00890 0.00000 0.00000 0.00000 0.15694 + 44 10D+2 0.00000 0.00000 0.13267 0.00000 0.00000 + 45 10D-2 0.00000 0.13267 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.15291 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.17653 0.00000 0.00000 0.00000 1.27040 + 49 11D+2 0.00000 0.00000 0.91315 0.00000 0.00000 + 50 11D-2 0.00000 0.91315 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.44364 0.61097 0.74111 0.74111 0.77651 + 1 1 O 1S 0.00000 -0.07515 0.00000 0.00000 -0.00323 + 2 2S 0.00000 0.01537 0.00000 0.00000 -0.17303 + 3 3S 0.00000 1.94957 0.00000 0.00000 0.84461 + 4 4S 0.00000 2.68172 0.00000 0.00000 2.31381 + 5 5PX 0.17445 0.00000 -0.02986 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.02986 0.00000 + 7 5PZ 0.00000 0.23892 0.00000 0.00000 -0.16165 + 8 6PX 0.51002 0.00000 -0.31172 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.31172 0.00000 + 10 6PZ 0.00000 0.92819 0.00000 0.00000 0.52778 + 11 7PX 0.67465 0.00000 -0.35218 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.35218 0.00000 + 13 7PZ 0.00000 -0.02374 0.00000 0.00000 0.93943 + 14 8D 0 0.00000 0.01121 0.00000 0.00000 0.01918 + 15 8D+1 -0.02543 0.00000 0.01072 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.01072 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.07109 0.00000 0.00000 0.40753 + 20 9D+1 0.07271 0.00000 -0.26861 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.26861 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 -0.03360 0.00000 0.00000 -0.02099 + 25 2S 0.00000 0.11371 0.00000 0.00000 -0.01909 + 26 3S 0.00000 -0.28798 0.00000 0.00000 -0.33803 + 27 4S 0.00000 -0.85386 0.00000 0.00000 -0.89877 + 28 5S 0.00000 -2.17069 0.00000 0.00000 -1.67955 + 29 6PX 0.04989 0.00000 0.28649 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.28649 0.00000 + 31 6PZ 0.00000 -0.07735 0.00000 0.00000 0.27813 + 32 7PX -0.16044 0.00000 -1.22680 0.00000 0.00000 + 33 7PY 0.00000 0.00000 0.00000 -1.22680 0.00000 + 34 7PZ 0.00000 0.13490 0.00000 0.00000 -1.02393 + 35 8PX -0.20863 0.00000 1.83883 0.00000 0.00000 + 36 8PY 0.00000 0.00000 0.00000 1.83883 0.00000 + 37 8PZ 0.00000 2.30354 0.00000 0.00000 2.48734 + 38 9PX -0.48632 0.00000 -0.41726 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 -0.41726 0.00000 + 40 9PZ 0.00000 0.68823 0.00000 0.00000 -0.20122 + 41 10D 0 0.00000 0.09138 0.00000 0.00000 -0.33187 + 42 10D+1 0.15694 0.00000 -0.03429 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 -0.03429 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -1.94239 0.00000 0.00000 -0.15587 + 47 11D+1 1.27040 0.00000 -0.40210 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 -0.40210 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.94403 1.00882 1.00882 1.01039 1.01039 + 1 1 O 1S 0.01871 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.04894 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.92745 0.00000 0.00000 0.00000 0.00000 + 4 4S -3.65646 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.02554 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.02554 + 7 5PZ -0.09512 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.14386 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.14386 + 10 6PZ -0.60647 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.80334 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.80334 + 13 7PZ -1.46537 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00478 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00527 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00527 + 17 8D+2 0.00000 -0.02286 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.02286 0.00000 0.00000 + 19 9D 0 -0.68554 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.69826 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.69826 + 22 9D+2 0.00000 1.01185 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 1.01185 0.00000 0.00000 + 24 2 S 1S -0.08999 0.00000 0.00000 0.00000 0.00000 + 25 2S -0.36051 0.00000 0.00000 0.00000 0.00000 + 26 3S -1.79934 0.00000 0.00000 0.00000 0.00000 + 27 4S 4.66350 0.00000 0.00000 0.00000 0.00000 + 28 5S 1.33757 0.00000 0.00000 0.00000 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.05449 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.05449 + 31 6PZ 0.02282 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.24398 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.24398 + 34 7PZ -0.22915 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.32148 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.32148 + 37 8PZ -1.75341 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.42782 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.42782 + 40 9PZ -0.44838 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 -0.20361 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 -0.85049 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.85049 + 44 10D+2 0.00000 0.40335 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.40335 0.00000 0.00000 + 46 11D 0 0.80946 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 1.16719 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 1.16719 + 49 11D+2 0.00000 -0.62088 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 -0.62088 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.04654 1.04654 1.26972 1.29416 1.29416 + 1 1 O 1S 0.00000 0.00000 0.08203 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.13436 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.67694 0.00000 0.00000 + 4 4S 0.00000 0.00000 -3.78784 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.59581 + 6 5PY 0.00000 0.00000 0.00000 0.59581 0.00000 + 7 5PZ 0.00000 0.00000 0.02263 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.63791 + 9 6PY 0.00000 0.00000 0.00000 -0.63791 0.00000 + 10 6PZ 0.00000 0.00000 -1.93715 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.40824 + 12 7PY 0.00000 0.00000 0.00000 0.40824 0.00000 + 13 7PZ 0.00000 0.00000 -1.02931 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.01948 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02867 + 16 8D-1 0.00000 0.00000 0.00000 -0.02867 0.00000 + 17 8D+2 0.01323 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.01323 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.05577 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.88175 + 21 9D-1 0.00000 0.00000 0.00000 0.88175 0.00000 + 22 9D+2 -0.36355 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -0.36355 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 -0.06830 0.00000 0.00000 + 25 2S 0.00000 0.00000 -0.45217 0.00000 0.00000 + 26 3S 0.00000 0.00000 -1.64123 0.00000 0.00000 + 27 4S 0.00000 0.00000 4.87432 0.00000 0.00000 + 28 5S 0.00000 0.00000 1.54804 0.00000 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.05211 + 30 6PY 0.00000 0.00000 0.00000 0.05211 0.00000 + 31 6PZ 0.00000 0.00000 0.04157 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.25732 + 33 7PY 0.00000 0.00000 0.00000 -0.25732 0.00000 + 34 7PZ 0.00000 0.00000 -0.17034 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.12381 + 36 8PY 0.00000 0.00000 0.00000 -0.12381 0.00000 + 37 8PZ 0.00000 0.00000 -2.85927 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.11449 + 39 9PY 0.00000 0.00000 0.00000 -0.11449 0.00000 + 40 9PZ 0.00000 0.00000 -0.29984 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 1.18345 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.81341 + 43 10D-1 0.00000 0.00000 0.00000 0.81341 0.00000 + 44 10D+2 1.15006 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 1.15006 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.39819 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.32425 + 48 11D-1 0.00000 0.00000 0.00000 -0.32425 0.00000 + 49 11D+2 -0.64165 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 -0.64165 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.51346 1.55352 1.55352 1.73211 2.84130 + 1 1 O 1S 0.02386 0.00000 0.00000 -0.05167 -0.08524 + 2 2S -0.07604 0.00000 0.00000 0.78850 -2.22553 + 3 3S 0.58916 0.00000 0.00000 -1.06207 5.38209 + 4 4S 1.81897 0.00000 0.00000 3.06802 3.37194 + 5 5PX 0.00000 0.00000 -0.80794 0.00000 0.00000 + 6 5PY 0.00000 -0.80794 0.00000 0.00000 0.00000 + 7 5PZ -0.75263 0.00000 0.00000 -0.64030 -0.46761 + 8 6PX 0.00000 0.00000 1.58042 0.00000 0.00000 + 9 6PY 0.00000 1.58042 0.00000 0.00000 0.00000 + 10 6PZ 0.53332 0.00000 0.00000 2.01703 3.61754 + 11 7PX 0.00000 0.00000 -0.20101 0.00000 0.00000 + 12 7PY 0.00000 -0.20101 0.00000 0.00000 0.00000 + 13 7PZ -0.03729 0.00000 0.00000 0.60053 0.94775 + 14 8D 0 0.05332 0.00000 0.00000 -0.05575 -0.21870 + 15 8D+1 0.00000 0.00000 -0.02326 0.00000 0.00000 + 16 8D-1 0.00000 -0.02326 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.93833 0.00000 0.00000 1.27118 1.45660 + 20 9D+1 0.00000 0.00000 0.96249 0.00000 0.00000 + 21 9D-1 0.00000 0.96249 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.05226 0.00000 0.00000 -0.04537 -0.01375 + 25 2S 0.25894 0.00000 0.00000 -0.24172 0.08548 + 26 3S 1.13714 0.00000 0.00000 -1.04706 -0.14398 + 27 4S -1.32913 0.00000 0.00000 -1.01274 -4.91837 + 28 5S -1.17507 0.00000 0.00000 -1.39897 -1.56755 + 29 6PX 0.00000 0.00000 0.06080 0.00000 0.00000 + 30 6PY 0.00000 0.06080 0.00000 0.00000 0.00000 + 31 6PZ 0.15470 0.00000 0.00000 -0.12310 -0.17879 + 32 7PX 0.00000 0.00000 -0.29061 0.00000 0.00000 + 33 7PY 0.00000 -0.29061 0.00000 0.00000 0.00000 + 34 7PZ -0.91461 0.00000 0.00000 1.13682 1.60461 + 35 8PX 0.00000 0.00000 -0.66776 0.00000 0.00000 + 36 8PY 0.00000 -0.66776 0.00000 0.00000 0.00000 + 37 8PZ 1.58538 0.00000 0.00000 0.25987 3.20856 + 38 9PX 0.00000 0.00000 0.17513 0.00000 0.00000 + 39 9PY 0.00000 0.17513 0.00000 0.00000 0.00000 + 40 9PZ 0.45485 0.00000 0.00000 0.51664 0.22660 + 41 10D 0 0.87372 0.00000 0.00000 -0.31586 -0.84001 + 42 10D+1 0.00000 0.00000 0.69258 0.00000 0.00000 + 43 10D-1 0.00000 0.69258 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -1.13369 0.00000 0.00000 0.27659 -0.95396 + 47 11D+1 0.00000 0.00000 0.34674 0.00000 0.00000 + 48 11D-1 0.00000 0.34674 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 3.54173 3.54173 3.63892 3.63892 3.69014 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02637 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.43749 + 3 3S 0.00000 0.00000 0.00000 0.00000 1.28920 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.03943 + 5 5PX 0.00000 0.00000 0.00000 0.04908 0.00000 + 6 5PY 0.00000 0.00000 0.04908 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00703 + 8 6PX 0.00000 0.00000 0.00000 -0.27806 0.00000 + 9 6PY 0.00000 0.00000 -0.27806 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.67368 + 11 7PX 0.00000 0.00000 0.00000 -0.29549 0.00000 + 12 7PY 0.00000 0.00000 -0.29549 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.15339 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 1.20966 + 15 8D+1 0.00000 0.00000 0.00000 1.21592 0.00000 + 16 8D-1 0.00000 0.00000 1.21592 0.00000 0.00000 + 17 8D+2 1.17516 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 1.17516 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.46073 + 20 9D+1 0.00000 0.00000 0.00000 -0.88272 0.00000 + 21 9D-1 0.00000 0.00000 -0.88272 0.00000 0.00000 + 22 9D+2 -0.62647 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 -0.62647 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00942 + 25 2S 0.00000 0.00000 0.00000 0.00000 0.13309 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.05394 + 27 4S 0.00000 0.00000 0.00000 0.00000 -0.68661 + 28 5S 0.00000 0.00000 0.00000 0.00000 -0.02007 + 29 6PX 0.00000 0.00000 0.00000 0.00161 0.00000 + 30 6PY 0.00000 0.00000 0.00161 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 -0.10613 + 32 7PX 0.00000 0.00000 0.00000 0.06859 0.00000 + 33 7PY 0.00000 0.00000 0.06859 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.40519 + 35 8PX 0.00000 0.00000 0.00000 0.40347 0.00000 + 36 8PY 0.00000 0.00000 0.40347 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.56964 + 38 9PX 0.00000 0.00000 0.00000 0.08311 0.00000 + 39 9PY 0.00000 0.00000 0.08311 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 -0.45387 + 42 10D+1 0.00000 0.00000 0.00000 -0.00256 0.00000 + 43 10D-1 0.00000 0.00000 -0.00256 0.00000 0.00000 + 44 10D+2 -0.01423 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 -0.01423 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 -0.16646 + 47 11D+1 0.00000 0.00000 0.00000 -0.35003 0.00000 + 48 11D-1 0.00000 0.00000 -0.35003 0.00000 0.00000 + 49 11D+2 0.12626 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.12626 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04581 + 2 2S -0.09253 0.23158 + 3 3S -0.14129 0.28314 0.34876 + 4 4S -0.02314 0.04348 0.05417 0.00940 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.40046 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02007 -0.04938 -0.07926 -0.02515 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30727 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00201 -0.01906 -0.03451 -0.01379 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.05922 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00127 0.00094 0.00104 -0.00004 0.00000 + 14 8D 0 -0.00106 0.00191 0.00124 -0.00038 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01034 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00212 0.00178 0.00161 -0.00010 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02808 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S -0.00018 -0.00072 -0.00317 -0.00086 0.00000 + 25 2S 0.00022 0.00315 0.01173 0.00416 0.00000 + 26 3S 0.00092 -0.00946 -0.02700 0.00192 0.00000 + 27 4S 0.02964 -0.05428 -0.07457 -0.00070 0.00000 + 28 5S 0.00910 -0.01512 -0.01709 -0.00124 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.01445 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.01008 0.01913 0.01911 -0.00378 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.04990 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.01516 -0.02878 -0.02455 0.00971 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.09651 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ -0.01313 0.02009 0.02617 0.00942 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.02394 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ -0.00250 0.00484 0.00561 0.00064 0.00000 + 41 10D 0 -0.00693 0.01414 0.01431 -0.00048 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05899 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00632 -0.00930 -0.00993 -0.00084 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00717 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.40046 + 7 5PZ 0.00000 0.27268 + 8 6PX 0.00000 0.00000 0.23653 + 9 6PY 0.30727 0.00000 0.00000 0.23653 + 10 6PZ 0.00000 0.16794 0.00000 0.00000 0.10449 + 11 7PX 0.00000 0.00000 0.04668 0.00000 0.00000 + 12 7PY 0.05922 0.00000 0.00000 0.04668 0.00000 + 13 7PZ 0.00000 0.00274 0.00000 0.00000 0.00184 + 14 8D 0 0.00000 0.01315 0.00000 0.00000 0.00820 + 15 8D+1 0.00000 0.00000 0.00760 0.00000 0.00000 + 16 8D-1 0.01034 0.00000 0.00000 0.00760 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00729 0.00000 0.00000 0.00460 + 20 9D+1 0.00000 0.00000 0.02124 0.00000 0.00000 + 21 9D-1 0.02808 0.00000 0.00000 0.02124 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00937 0.00000 0.00000 0.00454 + 25 2S 0.00000 -0.02938 0.00000 0.00000 -0.01381 + 26 3S 0.00000 0.06685 0.00000 0.00000 0.03036 + 27 4S 0.00000 -0.02664 0.00000 0.00000 -0.03023 + 28 5S 0.00000 -0.02076 0.00000 0.00000 -0.01401 + 29 6PX 0.00000 0.00000 0.01830 0.00000 0.00000 + 30 6PY 0.01445 0.00000 0.00000 0.01830 0.00000 + 31 6PZ 0.00000 0.08732 0.00000 0.00000 0.05829 + 32 7PX 0.00000 0.00000 -0.05589 0.00000 0.00000 + 33 7PY -0.04990 0.00000 0.00000 -0.05589 0.00000 + 34 7PZ 0.00000 -0.19877 0.00000 0.00000 -0.12978 + 35 8PX 0.00000 0.00000 -0.08816 0.00000 0.00000 + 36 8PY -0.09651 0.00000 0.00000 -0.08816 0.00000 + 37 8PZ 0.00000 -0.06434 0.00000 0.00000 -0.04206 + 38 9PX 0.00000 0.00000 -0.01941 0.00000 0.00000 + 39 9PY -0.02394 0.00000 0.00000 -0.01941 0.00000 + 40 9PZ 0.00000 0.00350 0.00000 0.00000 0.00243 + 41 10D 0 0.00000 0.04443 0.00000 0.00000 0.02890 + 42 10D+1 0.00000 0.00000 -0.04574 0.00000 0.00000 + 43 10D-1 -0.05899 0.00000 0.00000 -0.04574 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.01588 0.00000 0.00000 -0.01019 + 47 11D+1 0.00000 0.00000 -0.00643 0.00000 0.00000 + 48 11D-1 -0.00717 0.00000 0.00000 -0.00643 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.01077 + 12 7PY 0.00000 0.01077 + 13 7PZ 0.00000 0.00000 0.00006 + 14 8D 0 0.00000 0.00000 0.00014 0.00075 + 15 8D+1 0.00098 0.00000 0.00000 0.00000 0.00041 + 16 8D-1 0.00000 0.00098 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00008 0.00043 0.00000 + 20 9D+1 0.00365 0.00000 0.00000 0.00000 0.00086 + 21 9D-1 0.00000 0.00365 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 -0.00079 0.00091 0.00000 + 25 2S 0.00000 0.00000 0.00346 -0.00316 0.00000 + 26 3S 0.00000 0.00000 -0.00122 0.00628 0.00000 + 27 4S 0.00000 0.00000 -0.00269 0.00055 0.00000 + 28 5S 0.00000 0.00000 -0.00038 -0.00130 0.00000 + 29 6PX 0.01414 0.00000 0.00000 0.00000 -0.00272 + 30 6PY 0.00000 0.01414 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00125 0.00390 0.00000 + 32 7PX -0.03596 0.00000 0.00000 0.00000 0.00645 + 33 7PY 0.00000 -0.03596 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.00317 -0.00972 0.00000 + 35 8PX -0.03719 0.00000 0.00000 0.00000 0.00371 + 36 8PY 0.00000 -0.03719 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00111 -0.00214 0.00000 + 38 9PX -0.00523 0.00000 0.00000 0.00000 -0.00016 + 39 9PY 0.00000 -0.00523 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00007 0.00027 0.00000 + 41 10D 0 0.00000 0.00000 0.00067 0.00246 0.00000 + 42 10D+1 -0.00950 0.00000 0.00000 0.00000 -0.00131 + 43 10D-1 0.00000 -0.00950 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.00020 -0.00106 0.00000 + 47 11D+1 -0.00257 0.00000 0.00000 0.00000 0.00022 + 48 11D-1 0.00000 -0.00257 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00041 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00025 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00210 + 21 9D-1 0.00086 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 0.00091 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00355 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00311 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00017 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00079 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00206 + 30 6PY -0.00272 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00308 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00367 + 33 7PY 0.00645 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.00570 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00102 + 36 8PY 0.00371 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00124 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00125 + 39 9PY -0.00016 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00017 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00145 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00394 + 43 10D-1 -0.00131 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00062 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00013 + 48 11D-1 0.00022 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00210 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 1.08446 + 25 2S 0.00000 0.00000 0.00000 -0.31218 1.15639 + 26 3S 0.00000 0.00000 0.00000 0.03298 -0.11321 + 27 4S 0.00000 0.00000 0.00000 0.04261 -0.15863 + 28 5S 0.00000 0.00000 0.00000 0.00015 -0.00110 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00206 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00321 0.01288 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00367 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00848 -0.03486 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY -0.00102 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00752 -0.02751 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY -0.00125 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 -0.00002 0.00035 + 41 10D 0 0.00000 0.00000 0.00000 -0.00012 0.00154 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00394 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00101 0.00295 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 -0.00013 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.28499 + 27 4S 0.25645 0.28033 + 28 5S 0.00057 0.01291 0.00332 + 29 6PX 0.00000 0.00000 0.00000 1.06391 + 30 6PY 0.00000 0.00000 0.00000 0.00000 1.06391 + 31 6PZ -0.02075 -0.05792 -0.01015 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.16021 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.16021 + 34 7PZ 0.04965 0.13497 0.02284 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.13907 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.13907 + 37 8PZ 0.05514 0.07386 0.00573 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.01080 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.01080 + 40 9PZ 0.00095 -0.00181 -0.00073 0.00000 0.00000 + 41 10D 0 0.00141 -0.01995 -0.00549 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 -0.00708 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00708 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00968 -0.00067 0.00213 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 -0.00885 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00885 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 1.03327 + 32 7PX 0.00000 0.41146 + 33 7PY 0.00000 0.00000 0.41146 + 34 7PZ -0.07872 0.00000 0.00000 0.20077 + 35 8PX 0.00000 0.33686 0.00000 0.00000 0.28372 + 36 8PY 0.00000 0.00000 0.33686 0.00000 0.00000 + 37 8PZ -0.03145 0.00000 0.00000 0.07066 0.00000 + 38 9PX 0.00000 0.02697 0.00000 0.00000 0.02500 + 39 9PY 0.00000 0.00000 0.02697 0.00000 0.00000 + 40 9PZ 0.00194 0.00000 0.00000 -0.00415 0.00000 + 41 10D 0 0.01853 0.00000 0.00000 -0.04249 0.00000 + 42 10D+1 0.00000 0.01830 0.00000 0.00000 0.02300 + 43 10D-1 0.00000 0.00000 0.01830 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00570 0.00000 0.00000 0.01307 0.00000 + 47 11D+1 0.00000 0.02224 0.00000 0.00000 0.01884 + 48 11D-1 0.00000 0.00000 0.02224 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.28372 + 37 8PZ 0.00000 0.03423 + 38 9PX 0.00000 0.00000 0.00285 + 39 9PY 0.02500 0.00000 0.00000 0.00285 + 40 9PZ 0.00000 -0.00061 0.00000 0.00000 0.00018 + 41 10D 0 0.00000 -0.01222 0.00000 0.00000 0.00112 + 42 10D+1 0.00000 0.00000 0.00418 0.00000 0.00000 + 43 10D-1 0.02300 0.00000 0.00000 0.00418 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00179 0.00000 0.00000 -0.00051 + 47 11D+1 0.00000 0.00000 0.00169 0.00000 0.00000 + 48 11D-1 0.01884 0.00000 0.00000 0.00169 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.00981 + 42 10D+1 0.00000 0.00899 + 43 10D-1 0.00000 0.00000 0.00899 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00360 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00163 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00163 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00172 + 47 11D+1 0.00000 0.00125 + 48 11D-1 0.00000 0.00000 0.00125 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04581 + 2 2S -0.09253 0.23158 + 3 3S -0.14129 0.28314 0.34876 + 4 4S -0.02314 0.04348 0.05417 0.00940 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.25486 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.02007 -0.04938 -0.07926 -0.02515 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.18714 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00201 -0.01906 -0.03451 -0.01379 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02402 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00127 0.00094 0.00104 -0.00004 0.00000 + 14 8D 0 -0.00106 0.00191 0.00124 -0.00038 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01028 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00212 0.00178 0.00161 -0.00010 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02130 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S -0.00018 -0.00072 -0.00317 -0.00086 0.00000 + 25 2S 0.00022 0.00315 0.01173 0.00416 0.00000 + 26 3S 0.00092 -0.00946 -0.02700 0.00192 0.00000 + 27 4S 0.02964 -0.05428 -0.07457 -0.00070 0.00000 + 28 5S 0.00910 -0.01512 -0.01709 -0.00124 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.07141 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.01008 0.01913 0.01911 -0.00378 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.16200 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.01516 -0.02878 -0.02455 0.00971 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.09393 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ -0.01313 0.02009 0.02617 0.00942 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00376 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ -0.00250 0.00484 0.00561 0.00064 0.00000 + 41 10D 0 -0.00693 0.01414 0.01431 -0.00048 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03230 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00632 -0.00930 -0.00993 -0.00084 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00565 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.25486 + 7 5PZ 0.00000 0.27268 + 8 6PX 0.00000 0.00000 0.13741 + 9 6PY 0.18714 0.00000 0.00000 0.13741 + 10 6PZ 0.00000 0.16794 0.00000 0.00000 0.10449 + 11 7PX 0.00000 0.00000 0.01764 0.00000 0.00000 + 12 7PY 0.02402 0.00000 0.00000 0.01764 0.00000 + 13 7PZ 0.00000 0.00274 0.00000 0.00000 0.00184 + 14 8D 0 0.00000 0.01315 0.00000 0.00000 0.00820 + 15 8D+1 0.00000 0.00000 0.00755 0.00000 0.00000 + 16 8D-1 0.01028 0.00000 0.00000 0.00755 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00729 0.00000 0.00000 0.00460 + 20 9D+1 0.00000 0.00000 0.01564 0.00000 0.00000 + 21 9D-1 0.02130 0.00000 0.00000 0.01564 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00937 0.00000 0.00000 0.00454 + 25 2S 0.00000 -0.02938 0.00000 0.00000 -0.01381 + 26 3S 0.00000 0.06685 0.00000 0.00000 0.03036 + 27 4S 0.00000 -0.02664 0.00000 0.00000 -0.03023 + 28 5S 0.00000 -0.02076 0.00000 0.00000 -0.01401 + 29 6PX 0.00000 0.00000 -0.05255 0.00000 0.00000 + 30 6PY -0.07141 0.00000 0.00000 -0.05255 0.00000 + 31 6PZ 0.00000 0.08732 0.00000 0.00000 0.05829 + 32 7PX 0.00000 0.00000 0.11895 0.00000 0.00000 + 33 7PY 0.16200 0.00000 0.00000 0.11895 0.00000 + 34 7PZ 0.00000 -0.19877 0.00000 0.00000 -0.12978 + 35 8PX 0.00000 0.00000 0.06897 0.00000 0.00000 + 36 8PY 0.09393 0.00000 0.00000 0.06897 0.00000 + 37 8PZ 0.00000 -0.06434 0.00000 0.00000 -0.04206 + 38 9PX 0.00000 0.00000 -0.00276 0.00000 0.00000 + 39 9PY -0.00376 0.00000 0.00000 -0.00276 0.00000 + 40 9PZ 0.00000 0.00350 0.00000 0.00000 0.00243 + 41 10D 0 0.00000 0.04443 0.00000 0.00000 0.02890 + 42 10D+1 0.00000 0.00000 -0.02372 0.00000 0.00000 + 43 10D-1 -0.03230 0.00000 0.00000 -0.02372 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.01588 0.00000 0.00000 -0.01019 + 47 11D+1 0.00000 0.00000 0.00415 0.00000 0.00000 + 48 11D-1 0.00565 0.00000 0.00000 0.00415 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00226 + 12 7PY 0.00000 0.00226 + 13 7PZ 0.00000 0.00000 0.00006 + 14 8D 0 0.00000 0.00000 0.00014 0.00075 + 15 8D+1 0.00097 0.00000 0.00000 0.00000 0.00041 + 16 8D-1 0.00000 0.00097 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00008 0.00043 0.00000 + 20 9D+1 0.00201 0.00000 0.00000 0.00000 0.00086 + 21 9D-1 0.00000 0.00201 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 -0.00079 0.00091 0.00000 + 25 2S 0.00000 0.00000 0.00346 -0.00316 0.00000 + 26 3S 0.00000 0.00000 -0.00122 0.00628 0.00000 + 27 4S 0.00000 0.00000 -0.00269 0.00055 0.00000 + 28 5S 0.00000 0.00000 -0.00038 -0.00130 0.00000 + 29 6PX -0.00662 0.00000 0.00000 0.00000 -0.00275 + 30 6PY 0.00000 -0.00662 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00125 0.00390 0.00000 + 32 7PX 0.01527 0.00000 0.00000 0.00000 0.00654 + 33 7PY 0.00000 0.01527 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.00317 -0.00972 0.00000 + 35 8PX 0.00885 0.00000 0.00000 0.00000 0.00379 + 36 8PY 0.00000 0.00885 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00111 -0.00214 0.00000 + 38 9PX -0.00035 0.00000 0.00000 0.00000 -0.00015 + 39 9PY 0.00000 -0.00035 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00007 0.00027 0.00000 + 41 10D 0 0.00000 0.00000 0.00067 0.00246 0.00000 + 42 10D+1 -0.00304 0.00000 0.00000 0.00000 -0.00130 + 43 10D-1 0.00000 -0.00304 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 -0.00020 -0.00106 0.00000 + 47 11D+1 0.00053 0.00000 0.00000 0.00000 0.00023 + 48 11D-1 0.00000 0.00053 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00041 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00025 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00178 + 21 9D-1 0.00086 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 0.00091 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00355 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00311 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00017 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00079 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00606 + 30 6PY -0.00275 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00308 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.01354 + 33 7PY 0.00654 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 -0.00570 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00785 + 36 8PY 0.00379 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00124 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 39 9PY -0.00015 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00017 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00145 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00270 + 43 10D-1 -0.00130 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00062 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00047 + 48 11D-1 0.00023 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00178 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 1.08446 + 25 2S 0.00000 0.00000 0.00000 -0.31218 1.15639 + 26 3S 0.00000 0.00000 0.00000 0.03298 -0.11321 + 27 4S 0.00000 0.00000 0.00000 0.04261 -0.15863 + 28 5S 0.00000 0.00000 0.00000 0.00015 -0.00110 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00606 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00321 0.01288 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.01354 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00848 -0.03486 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00785 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00752 -0.02751 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY -0.00031 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 -0.00002 0.00035 + 41 10D 0 0.00000 0.00000 0.00000 -0.00012 0.00154 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 -0.00270 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 -0.00101 0.00295 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00047 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.28499 + 27 4S 0.25645 0.28033 + 28 5S 0.00057 0.01291 0.00332 + 29 6PX 0.00000 0.00000 0.00000 1.01327 + 30 6PY 0.00000 0.00000 0.00000 0.00000 1.01327 + 31 6PZ -0.02075 -0.05792 -0.01015 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.03525 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.03525 + 34 7PZ 0.04965 0.13497 0.02284 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.02676 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.02676 + 37 8PZ 0.05514 0.07386 0.00573 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00110 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00110 + 40 9PZ 0.00095 -0.00181 -0.00073 0.00000 0.00000 + 41 10D 0 0.00141 -0.01995 -0.00549 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00866 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00866 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00968 -0.00067 0.00213 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 -0.00129 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00129 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 1.03327 + 32 7PX 0.00000 0.10307 + 33 7PY 0.00000 0.00000 0.10307 + 34 7PZ -0.07872 0.00000 0.00000 0.20077 + 35 8PX 0.00000 0.05970 0.00000 0.00000 0.03462 + 36 8PY 0.00000 0.00000 0.05970 0.00000 0.00000 + 37 8PZ -0.03145 0.00000 0.00000 0.07066 0.00000 + 38 9PX 0.00000 -0.00239 0.00000 0.00000 -0.00139 + 39 9PY 0.00000 0.00000 -0.00239 0.00000 0.00000 + 40 9PZ 0.00194 0.00000 0.00000 -0.00415 0.00000 + 41 10D 0 0.01853 0.00000 0.00000 -0.04249 0.00000 + 42 10D+1 0.00000 -0.02054 0.00000 0.00000 -0.01191 + 43 10D-1 0.00000 0.00000 -0.02054 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00570 0.00000 0.00000 0.01307 0.00000 + 47 11D+1 0.00000 0.00359 0.00000 0.00000 0.00208 + 48 11D-1 0.00000 0.00000 0.00359 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.03462 + 37 8PZ 0.00000 0.03423 + 38 9PX 0.00000 0.00000 0.00006 + 39 9PY -0.00139 0.00000 0.00000 0.00006 + 40 9PZ 0.00000 -0.00061 0.00000 0.00000 0.00018 + 41 10D 0 0.00000 -0.01222 0.00000 0.00000 0.00112 + 42 10D+1 0.00000 0.00000 0.00048 0.00000 0.00000 + 43 10D-1 -0.01191 0.00000 0.00000 0.00048 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00179 0.00000 0.00000 -0.00051 + 47 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 48 11D-1 0.00208 0.00000 0.00000 -0.00008 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.00981 + 42 10D+1 0.00000 0.00409 + 43 10D-1 0.00000 0.00000 0.00409 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00360 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 -0.00072 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 -0.00072 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00172 + 47 11D+1 0.00000 0.00013 + 48 11D-1 0.00000 0.00000 0.00013 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09162 + 2 2S -0.04167 0.46316 + 3 3S -0.05194 0.44861 0.69752 + 4 4S -0.00324 0.03374 0.07904 0.01879 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.65532 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.24783 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.01088 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 -0.00004 -0.00002 0.00000 + 25 2S 0.00000 0.00002 0.00120 0.00083 0.00000 + 26 3S 0.00002 -0.00187 -0.01390 0.00147 0.00000 + 27 4S 0.00200 -0.02149 -0.06028 -0.00085 0.00000 + 28 5S 0.00061 -0.00596 -0.01418 -0.00187 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 -0.00021 -0.00138 0.00015 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00512 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ -0.00072 0.01028 0.01571 -0.00353 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00026 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00193 -0.01530 -0.03158 -0.00901 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00144 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00017 -0.00190 -0.00434 -0.00072 0.00000 + 41 10D 0 -0.00074 0.00801 0.00827 -0.00006 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.01201 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00117 -0.00781 -0.01008 -0.00034 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00030 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.65532 + 7 5PZ 0.00000 0.54536 + 8 6PX 0.00000 0.00000 0.37394 + 9 6PY 0.24783 0.00000 0.00000 0.37394 + 10 6PZ 0.00000 0.16836 0.00000 0.00000 0.20898 + 11 7PX 0.00000 0.00000 0.03671 0.00000 0.00000 + 12 7PY 0.01088 0.00000 0.00000 0.03671 0.00000 + 13 7PZ 0.00000 0.00072 0.00000 0.00000 0.00210 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00020 + 25 2S 0.00000 -0.00038 0.00000 0.00000 -0.00429 + 26 3S 0.00000 0.01610 0.00000 0.00000 0.02833 + 27 4S 0.00000 -0.00611 0.00000 0.00000 -0.02763 + 28 5S 0.00000 -0.00167 0.00000 0.00000 -0.00567 + 29 6PX 0.00000 0.00000 -0.00086 0.00000 0.00000 + 30 6PY -0.00007 0.00000 0.00000 -0.00086 0.00000 + 31 6PZ 0.00000 -0.00206 0.00000 0.00000 -0.00866 + 32 7PX 0.00000 0.00000 0.01371 0.00000 0.00000 + 33 7PY 0.00512 0.00000 0.00000 0.01371 0.00000 + 34 7PZ 0.00000 0.07958 0.00000 0.00000 0.10255 + 35 8PX 0.00000 0.00000 -0.00794 0.00000 0.00000 + 36 8PY -0.00026 0.00000 0.00000 -0.00794 0.00000 + 37 8PZ 0.00000 0.01315 0.00000 0.00000 0.01704 + 38 9PX 0.00000 0.00000 -0.00605 0.00000 0.00000 + 39 9PY -0.00144 0.00000 0.00000 -0.00605 0.00000 + 40 9PZ 0.00000 0.00014 0.00000 0.00000 0.00059 + 41 10D 0 0.00000 0.02298 0.00000 0.00000 0.00854 + 42 10D+1 0.00000 0.00000 0.02229 0.00000 0.00000 + 43 10D-1 0.01201 0.00000 0.00000 0.02229 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.00053 0.00000 0.00000 0.00297 + 47 11D+1 0.00000 0.00000 0.00133 0.00000 0.00000 + 48 11D-1 0.00030 0.00000 0.00000 0.00133 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.01304 + 12 7PY 0.00000 0.01304 + 13 7PZ 0.00000 0.00000 0.00012 + 14 8D 0 0.00000 0.00000 0.00000 0.00150 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00083 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00044 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00089 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 25 2S 0.00000 0.00000 0.00098 -0.00008 0.00000 + 26 3S 0.00000 0.00000 -0.00116 0.00148 0.00000 + 27 4S 0.00000 0.00000 -0.00334 0.00006 0.00000 + 28 5S 0.00000 0.00000 -0.00037 -0.00002 0.00000 + 29 6PX 0.00017 0.00000 0.00000 0.00000 -0.00002 + 30 6PY 0.00000 0.00017 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 + 32 7PX -0.00442 0.00000 0.00000 0.00000 0.00112 + 33 7PY 0.00000 -0.00442 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 -0.00005 0.00340 0.00000 + 35 8PX -0.01673 0.00000 0.00000 0.00000 0.00053 + 36 8PY 0.00000 -0.01673 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 -0.00034 0.00000 0.00000 + 38 9PX -0.00417 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 -0.00417 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 -0.00009 0.00083 0.00000 + 42 10D+1 0.00136 0.00000 0.00000 0.00000 0.00054 + 43 10D-1 0.00000 0.00136 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00011 0.00005 0.00000 + 47 11D+1 0.00079 0.00000 0.00000 0.00000 -0.00004 + 48 11D-1 0.00000 0.00079 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00083 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00050 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00388 + 21 9D-1 0.00089 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 0.00006 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00154 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00252 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00008 0.00000 + 28 5S 0.00000 0.00000 0.00000 -0.00007 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00049 + 30 6PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 -0.00058 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00645 + 33 7PY 0.00112 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00291 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00240 + 36 8PY 0.00053 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00012 + 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00006 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00279 + 43 10D-1 0.00054 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00012 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 + 48 11D-1 -0.00004 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00388 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 S 1S 0.00000 0.00000 0.00000 2.16892 + 25 2S 0.00000 0.00000 0.00000 -0.16967 2.31278 + 26 3S 0.00000 0.00000 0.00000 -0.00302 -0.03882 + 27 4S 0.00000 0.00000 0.00000 0.00370 -0.09423 + 28 5S 0.00000 0.00000 0.00000 0.00001 -0.00030 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY -0.00049 0.00000 0.00000 0.00000 0.00000 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00645 0.00000 0.00000 0.00000 0.00000 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00240 0.00000 0.00000 0.00000 0.00000 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00279 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.56997 + 27 4S 0.43441 0.56066 + 28 5S 0.00058 0.02056 0.00664 + 29 6PX 0.00000 0.00000 0.00000 2.07718 + 30 6PY 0.00000 0.00000 0.00000 0.00000 2.07718 + 31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 -0.06480 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.06480 + 34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 -0.01481 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.01481 + 37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 -0.00020 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00020 + 40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 2.06655 + 32 7PX 0.00000 0.51453 + 33 7PY 0.00000 0.00000 0.51453 + 34 7PZ -0.05220 0.00000 0.00000 0.40155 + 35 8PX 0.00000 0.24778 0.00000 0.00000 0.31834 + 36 8PY 0.00000 0.00000 0.24778 0.00000 0.00000 + 37 8PZ -0.00562 0.00000 0.00000 0.08830 0.00000 + 38 9PX 0.00000 0.00493 0.00000 0.00000 0.01481 + 39 9PY 0.00000 0.00000 0.00493 0.00000 0.00000 + 40 9PZ 0.00008 0.00000 0.00000 -0.00166 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.31834 + 37 8PZ 0.00000 0.06846 + 38 9PX 0.00000 0.00000 0.00291 + 39 9PY 0.01481 0.00000 0.00000 0.00291 + 40 9PZ 0.00000 -0.00077 0.00000 0.00000 0.00036 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.01962 + 42 10D+1 0.00000 0.01308 + 43 10D-1 0.00000 0.00000 0.01308 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00417 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00053 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00053 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00343 + 47 11D+1 0.00000 0.00138 + 48 11D-1 0.00000 0.00000 0.00138 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99921 0.99961 0.99961 0.00000 + 2 2S 0.86761 0.43380 0.43380 0.00000 + 3 3S 1.06264 0.53132 0.53132 0.00000 + 4 4S 0.11440 0.05720 0.05720 0.00000 + 5 5PX 0.92971 0.55807 0.37163 0.18644 + 6 5PY 0.92971 0.55807 0.37163 0.18644 + 7 5PZ 0.83565 0.41783 0.41783 0.00000 + 8 6PX 0.68097 0.38218 0.29879 0.08339 + 9 6PY 0.68097 0.38218 0.29879 0.08339 + 10 6PZ 0.49342 0.24671 0.24671 0.00000 + 11 7PX 0.03763 0.01396 0.02366 -0.00970 + 12 7PY 0.03763 0.01396 0.02366 -0.00970 + 13 7PZ -0.00129 -0.00065 -0.00065 0.00000 + 14 8D 0 0.00749 0.00375 0.00375 0.00000 + 15 8D+1 0.00384 0.00192 0.00193 -0.00001 + 16 8D-1 0.00384 0.00192 0.00193 -0.00001 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00415 0.00207 0.00207 0.00000 + 20 9D+1 0.01571 0.00501 0.01070 -0.00568 + 21 9D-1 0.01571 0.00501 0.01070 -0.00568 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 2.00010 1.00005 1.00005 0.00000 + 25 2S 2.00651 1.00325 1.00325 0.00000 + 26 3S 0.99612 0.49806 0.49806 0.00000 + 27 4S 0.80739 0.40370 0.40370 0.00000 + 28 5S -0.00170 -0.00085 -0.00085 0.00000 + 29 6PX 1.99611 0.99882 0.99729 0.00153 + 30 6PY 1.99611 0.99882 0.99729 0.00153 + 31 6PZ 1.99591 0.99795 0.99795 0.00000 + 32 7PX 0.72442 0.55404 0.17038 0.38366 + 33 7PY 0.72442 0.55404 0.17038 0.38366 + 34 7PZ 0.64612 0.32306 0.32306 0.00000 + 35 8PX 0.54413 0.42912 0.11501 0.31411 + 36 8PY 0.54413 0.42912 0.11501 0.31411 + 37 8PZ 0.12604 0.06302 0.06302 0.00000 + 38 9PX 0.01066 0.01317 -0.00251 0.01568 + 39 9PY 0.01066 0.01317 -0.00251 0.01568 + 40 9PZ -0.00796 -0.00398 -0.00398 0.00000 + 41 10D 0 0.06327 0.03163 0.03163 0.00000 + 42 10D+1 0.05260 0.03533 0.01727 0.01805 + 43 10D-1 0.05260 0.03533 0.01727 0.01805 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.01507 -0.00753 -0.00753 0.00000 + 47 11D+1 0.00421 0.00837 -0.00415 0.01252 + 48 11D-1 0.00421 0.00837 -0.00415 0.01252 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.579130 0.139870 + 2 S 0.139870 15.141130 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.832698 -0.323823 + 2 S -0.323823 1.814949 + Mulliken charges and spin densities: + 1 2 + 1 O -0.719000 0.508874 + 2 S 0.719000 1.491126 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.719000 0.508874 + 2 S 0.719000 1.491126 + Electronic spatial extent (au): = 83.0177 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2094 Tot= 2.2094 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.6173 YY= -17.6173 ZZ= -19.0328 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4719 YY= 0.4719 ZZ= -0.9437 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9525 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7537 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.7537 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.5247 YYYY= -19.5247 ZZZZ= -69.9265 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.5082 XXZZ= -15.7133 YYZZ= -15.7133 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.525241861867D+01 E-N=-1.214306520458D+03 KE= 4.721263864371D+02 + Symmetry A1 KE= 3.893584955648D+02 + Symmetry A2 KE= 5.143567880008D-52 + Symmetry B1 KE= 4.138394543615D+01 + Symmetry B2 KE= 4.138394543615D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -92.087645 121.181076 + 2 O -20.640233 29.209203 + 3 O -9.082297 18.709038 + 4 O -6.770083 17.584157 + 5 O -6.770083 17.594542 + 6 O -6.759459 17.594542 + 7 O -1.435480 2.816684 + 8 O -0.953847 2.790906 + 9 O -0.649334 2.388182 + 10 O -0.649334 1.990294 + 11 O -0.630084 1.990294 + 12 O -0.415689 2.214273 + 13 O -0.415689 2.214273 + 14 V 0.070703 0.306955 + 15 V 0.092284 0.305430 + 16 V 0.102990 0.222996 + 17 V 0.102990 0.222996 + 18 V 0.199561 0.729299 + 19 V 0.235129 1.033417 + 20 V 0.245481 0.393225 + 21 V 0.245481 0.393225 + 22 V 0.318518 0.591957 + 23 V 0.318518 0.591957 + 24 V 0.403139 0.937490 + 25 V 0.443640 0.919330 + 26 V 0.443640 0.919330 + 27 V 0.610972 1.732836 + 28 V 0.741111 2.630964 + 29 V 0.741111 2.630964 + 30 V 0.776511 2.804307 + 31 V 0.944030 2.159975 + 32 V 1.008823 1.281013 + 33 V 1.008823 1.281013 + 34 V 1.010390 1.718408 + 35 V 1.010390 1.718408 + 36 V 1.046541 1.854467 + 37 V 1.046541 1.854467 + 38 V 1.269721 2.510797 + 39 V 1.294163 2.589927 + 40 V 1.294163 2.589927 + 41 V 1.513462 4.088107 + 42 V 1.553519 3.351842 + 43 V 1.553519 3.351842 + 44 V 1.732112 3.833418 + 45 V 2.841296 5.423416 + 46 V 3.541725 4.802253 + 47 V 3.541725 4.802253 + 48 V 3.638919 4.938745 + 49 V 3.638919 4.938745 + 50 V 3.690139 5.338446 + Total kinetic energy from orbitals= 4.765549332543D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.561111 0.561111 -1.122223 + 2 Atom 1.442502 1.442502 -2.885004 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.1222 81.203 28.975 27.086 0.0000 0.0000 1.0000 + 1 O(17) Bbb 0.5611 -40.602 -14.488 -13.543 1.0000 0.0000 0.0000 + Bcc 0.5611 -40.602 -14.488 -13.543 0.0000 1.0000 0.0000 + + Baa -2.8850 -118.282 -42.206 -39.455 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.4425 59.141 21.103 19.727 0.0000 1.0000 0.0000 + Bcc 1.4425 59.141 21.103 19.727 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:48:56 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\O1S1(3)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp + rint\\G2\\0,3\O\S,1,1.49681906\\Version=ES64L-G09RevD.01\State=3-SG\HF + =-472.3472521\MP2=-472.6974897\MP3=-472.6881316\PUHF=-472.3472521\PMP2 + -0=-472.6974897\MP4SDQ=-472.700648\CCSD=-472.6966617\CCSD(T)=-472.7105 + 838\RMSD=6.749e-10\PG=C*V [C*(O1S1)]\\@ + + + THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS + ARE CONDEMNED TO REPEAT THEM. + Job cpu time: 0 days 0 hours 0 minutes 46.4 seconds. + File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:48:56 2019. diff --git a/G09/Small_core/Molecules/avdz/SO.xyz b/G09/Small_core/Molecules/avdz/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Small_core/Molecules/avdz/SO2.inp b/G09/Small_core/Molecules/avdz/SO2.inp new file mode 100644 index 0000000..c8c7b17 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Small_core/Molecules/avdz/SO2.out b/G09/Small_core/Molecules/avdz/SO2.out new file mode 100644 index 0000000..3bd99ed --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SO2.out @@ -0,0 +1,3898 @@ + Entering Gaussian System, Link 0=g09 + Input=SO2.inp + Output=SO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7668.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7669. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:48:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + O 1 SO + O 1 SO 2 OSO + Variables: + SO 1.44255 + OSO 119.22405 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 16 16 + AtmWgt= 31.9720718 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 8.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 16:48:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.442554 + 3 8 0 1.258942 0.000000 -0.704292 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 O 1.442554 0.000000 + 3 O 1.442554 2.488752 0.000000 + Stoichiometry O2S + Framework group C2V[C2(S),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.364860 + 2 8 0 0.000000 1.244376 -0.364860 + 3 8 0 0.000000 -1.244376 -0.364860 + --------------------------------------------------------------------- + Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071 + Leave Link 202 at Fri Apr 5 16:48:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 103 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503 + 0.5070000000D-01 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.689485531503 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.689485531503 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.689485531503 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.689485531503 + 0.3990000000D-01 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.689485531503 + 0.4790000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.689485531503 + 0.1520000000D+00 0.1000000000D+01 + Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 2.351529695114 -0.689485531503 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 2.351529695114 -0.689485531503 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 2.351529695114 -0.689485531503 + 0.3320000000D+00 0.1000000000D+01 + Atom O3 Shell 21 S 7 bf 51 - 51 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 22 S 7 bf 52 - 52 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 23 S 1 bf 53 - 53 0.000000000000 -2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 24 S 1 bf 54 - 54 0.000000000000 -2.351529695114 -0.689485531503 + 0.7896000000D-01 0.1000000000D+01 + Atom O3 Shell 25 P 3 bf 55 - 57 0.000000000000 -2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 26 P 1 bf 58 - 60 0.000000000000 -2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 27 P 1 bf 61 - 63 0.000000000000 -2.351529695114 -0.689485531503 + 0.6856000000D-01 0.1000000000D+01 + Atom O3 Shell 28 D 1 bf 64 - 68 0.000000000000 -2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 29 D 1 bf 69 - 73 0.000000000000 -2.351529695114 -0.689485531503 + 0.3320000000D+00 0.1000000000D+01 + There are 33 symmetry adapted cartesian basis functions of A1 symmetry. + There are 9 symmetry adapted cartesian basis functions of A2 symmetry. + There are 13 symmetry adapted cartesian basis functions of B1 symmetry. + There are 24 symmetry adapted cartesian basis functions of B2 symmetry. + There are 29 symmetry adapted basis functions of A1 symmetry. + There are 9 symmetry adapted basis functions of A2 symmetry. + There are 13 symmetry adapted basis functions of B1 symmetry. + There are 22 symmetry adapted basis functions of B2 symmetry. + 73 basis functions, 167 primitive gaussians, 79 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 107.5175357906 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:48:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 73 RedAO= T EigKep= 3.13D-03 NBF= 29 9 13 22 + NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 29 9 13 22 + Leave Link 302 at Fri Apr 5 16:48:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:48:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -546.907671970272 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + (B2) (A1) (B1) (A2) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) + (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) + (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) + (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) + (B2) (B1) (A1) (A2) (B2) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 16:48:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4635614. + IVT= 38501 IEndB= 38501 NGot= 33554432 MDV= 31627175 + LenX= 31627175 LenY= 31620493 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -547.043561945057 + DIIS: error= 5.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -547.043561945057 IErMin= 1 ErrMin= 5.89D-02 + ErrMax= 5.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-01 BMatP= 2.78D-01 + IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.411 Goal= None Shift= 0.000 + GapD= 0.411 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.40D-03 MaxDP=1.21D-01 OVMax= 1.94D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -547.107648568456 Delta-E= -0.064086623399 Rises=F Damp=F + DIIS: error= 4.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -547.107648568456 IErMin= 2 ErrMin= 4.05D-02 + ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 2.78D-01 + IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 + Coeff-Com: 0.394D+00 0.606D+00 + Coeff-En: 0.342D+00 0.658D+00 + Coeff: 0.373D+00 0.627D+00 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=3.65D-03 MaxDP=5.99D-02 DE=-6.41D-02 OVMax= 1.01D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -547.202553517780 Delta-E= -0.094904949324 Rises=F Damp=F + DIIS: error= 9.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -547.202553517780 IErMin= 3 ErrMin= 9.52D-03 + ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-03 BMatP= 1.31D-01 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 + Coeff-Com: -0.363D-01 0.106D+00 0.930D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.328D-01 0.960D-01 0.937D+00 + Gap= 0.490 Goal= None Shift= 0.000 + RMSDP=6.69D-04 MaxDP=1.28D-02 DE=-9.49D-02 OVMax= 1.85D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -547.205691351416 Delta-E= -0.003137833636 Rises=F Damp=F + DIIS: error= 1.31D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -547.205691351416 IErMin= 4 ErrMin= 1.31D-03 + ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-05 BMatP= 3.75D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 + Coeff-Com: 0.482D-02-0.519D-01-0.260D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.475D-02-0.512D-01-0.256D+00 0.130D+01 + Gap= 0.493 Goal= None Shift= 0.000 + RMSDP=2.20D-04 MaxDP=3.72D-03 DE=-3.14D-03 OVMax= 5.97D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -547.205857885267 Delta-E= -0.000166533851 Rises=F Damp=F + DIIS: error= 2.73D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -547.205857885267 IErMin= 5 ErrMin= 2.73D-04 + ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 6.71D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 + Coeff-Com: 0.255D-02-0.173D-02-0.356D-01-0.183D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.254D-02-0.172D-02-0.355D-01-0.183D+00 0.122D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=6.26D-05 MaxDP=8.40D-04 DE=-1.67D-04 OVMax= 2.23D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -547.205875067954 Delta-E= -0.000017182687 Rises=F Damp=F + DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -547.205875067954 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 4.85D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01 + Coeff: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=3.44D-04 DE=-1.72D-05 OVMax= 7.20D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -547.205876563827 Delta-E= -0.000001495873 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -547.205876563827 IErMin= 7 ErrMin= 1.32D-05 + ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 4.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00 + Coeff-Com: 0.118D+01 + Coeff: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00 + Coeff: 0.118D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=3.72D-06 MaxDP=7.01D-05 DE=-1.50D-06 OVMax= 8.79D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -547.205876600984 Delta-E= -0.000000037157 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -547.205876600984 IErMin= 8 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 1.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01 + Coeff-Com: -0.196D+00 0.120D+01 + Coeff: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01 + Coeff: -0.196D+00 0.120D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=6.14D-07 MaxDP=8.40D-06 DE=-3.72D-08 OVMax= 1.89D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -547.205876602421 Delta-E= -0.000000001437 Rises=F Damp=F + DIIS: error= 4.58D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -547.205876602421 IErMin= 9 ErrMin= 4.58D-07 + ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 5.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02 + Coeff-Com: 0.108D-01-0.274D+00 0.126D+01 + Coeff: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02 + Coeff: 0.108D-01-0.274D+00 0.126D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=2.23D-06 DE=-1.44D-09 OVMax= 4.67D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -547.205876602486 Delta-E= -0.000000000065 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -547.205876602486 IErMin=10 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02 + Coeff-Com: 0.434D-02 0.526D-01-0.512D+00 0.146D+01 + Coeff: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02 + Coeff: 0.434D-02 0.526D-01-0.512D+00 0.146D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=4.90D-08 MaxDP=7.49D-07 DE=-6.53D-11 OVMax= 1.29D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -547.205876602491 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -547.205876602491 IErMin=11 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 1.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04 + Coeff-Com: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01 + Coeff: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04 + Coeff: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=1.31D-08 MaxDP=2.02D-07 DE=-5.34D-12 OVMax= 2.89D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -547.205876602494 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.14D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -547.205876602494 IErMin=12 ErrMin= 1.14D-08 + ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-15 BMatP= 1.25D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03 + Coeff-Com: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01 + Coeff: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03 + Coeff: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=3.77D-09 MaxDP=6.83D-08 DE=-2.61D-12 OVMax= 9.09D-08 + + SCF Done: E(ROHF) = -547.205876602 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.467853228558D+02 PE=-1.514858153601D+03 EE= 3.133494183524D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 16:48:58 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.35D-06 + Largest core mixing into a valence orbital is 5.77D-06 + Largest valence mixing into a core orbital is 7.35D-06 + Largest core mixing into a valence orbital is 5.77D-06 + Range of M.O.s used for correlation: 2 73 + NBasis= 73 NAE= 16 NBE= 16 NFC= 1 NFV= 0 + NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 + Singles contribution to E2= -0.6489804981D-15 + Leave Link 801 at Fri Apr 5 16:48:59 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33260346 + LASXX= 606404 LTotXX= 606404 LenRXX= 1271207 + LTotAB= 664803 MaxLAS= 2083320 LenRXY= 0 + NonZer= 1877611 LenScr= 3276800 LnRSAI= 2083320 + LnScr1= 3604480 LExtra= 0 Total= 10235807 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 15 LenV= 33260346 + LASXX= 606404 LTotXX= 606404 LenRXX= 1021268 + LTotAB= 414864 MaxLAS= 2083320 LenRXY= 0 + NonZer= 1627672 LenScr= 2949120 LnRSAI= 2083320 + LnScr1= 3604480 LExtra= 0 Total= 9658188 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2734787492D-01 E2= -0.8010985686D-01 + alpha-beta T2 = 0.1372333349D+00 E2= -0.4098775277D+00 + beta-beta T2 = 0.2734787492D-01 E2= -0.8010985686D-01 + ANorm= 0.1091755048D+01 + E2 = -0.5700972415D+00 EUMP2 = -0.54777597384395D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.54720587660D+03 E(PMP2)= -0.54777597384D+03 + Leave Link 804 at Fri Apr 5 16:49:02 2019, MaxMem= 33554432 cpu: 2.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4598553. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + MP4(R+Q)= -0.57461494D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9486930D-01 conv= 1.00D-05. + RLE energy= -0.5571212784 + E3= 0.19024337D-01 EROMP3= -0.54775694951D+03 + E4(SDQ)= -0.17682497D-01 ROMP4(SDQ)= -0.54777463200D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.55681905 E(Corr)= -547.76269566 + NORM(A)= 0.10859603D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 9.7133493D-01 conv= 1.00D-05. + RLE energy= -0.5503568495 + DE(Corr)= -0.53826048 E(CORR)= -547.74413708 Delta= 1.86D-02 + NORM(A)= 0.10834595D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.8801808D-01 conv= 1.00D-05. + RLE energy= -0.5589681899 + DE(Corr)= -0.54763757 E(CORR)= -547.75351418 Delta=-9.38D-03 + NORM(A)= 0.10878134D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.3858226D-01 conv= 1.00D-05. + RLE energy= -0.5647698458 + DE(Corr)= -0.54884484 E(CORR)= -547.75472144 Delta=-1.21D-03 + NORM(A)= 0.11056823D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 3.1106179D-01 conv= 1.00D-05. + RLE energy= -0.5637316525 + DE(Corr)= -0.57128034 E(CORR)= -547.77715694 Delta=-2.24D-02 + NORM(A)= 0.10985377D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.1517381D-02 conv= 1.00D-05. + RLE energy= -0.5637028928 + DE(Corr)= -0.56235836 E(CORR)= -547.76823496 Delta= 8.92D-03 + NORM(A)= 0.10998739D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 6.2942263D-03 conv= 1.00D-05. + RLE energy= -0.5637426336 + DE(Corr)= -0.56375680 E(CORR)= -547.76963340 Delta=-1.40D-03 + NORM(A)= 0.11000028D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.2130323D-03 conv= 1.00D-05. + RLE energy= -0.5637517449 + DE(Corr)= -0.56375050 E(CORR)= -547.76962710 Delta= 6.30D-06 + NORM(A)= 0.11000157D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 8.6150245D-04 conv= 1.00D-05. + RLE energy= -0.5637458990 + DE(Corr)= -0.56374037 E(CORR)= -547.76961698 Delta= 1.01D-05 + NORM(A)= 0.11000184D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.8202558D-04 conv= 1.00D-05. + RLE energy= -0.5637454459 + DE(Corr)= -0.56374816 E(CORR)= -547.76962476 Delta=-7.78D-06 + NORM(A)= 0.11000162D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.2316793D-04 conv= 1.00D-05. + RLE energy= -0.5637459034 + DE(Corr)= -0.56374528 E(CORR)= -547.76962188 Delta= 2.88D-06 + NORM(A)= 0.11000162D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 4.0728367D-05 conv= 1.00D-05. + RLE energy= -0.5637458018 + DE(Corr)= -0.56374591 E(CORR)= -547.76962252 Delta=-6.36D-07 + NORM(A)= 0.11000163D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.7744877D-05 conv= 1.00D-05. + RLE energy= -0.5637461222 + DE(Corr)= -0.56374604 E(CORR)= -547.76962264 Delta=-1.22D-07 + NORM(A)= 0.11000166D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 7.6096616D-06 conv= 1.00D-05. + RLE energy= -0.5637460678 + DE(Corr)= -0.56374605 E(CORR)= -547.76962265 Delta=-1.21D-08 + NORM(A)= 0.11000168D+01 + CI/CC converged in 14 iterations to DelEn=-1.21D-08 Conv= 1.00D-07 ErrA1= 7.61D-06 Conv= 1.00D-05 + Largest amplitude= 8.82D-02 + Time for triples= 141.85 seconds. + T4(CCSD)= -0.28397473D-01 + T5(CCSD)= 0.27354470D-02 + CCSD(T)= -0.54779528468D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 16:57:49 2019, MaxMem= 33554432 cpu: 193.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) + (B2) (A1) (B1) (B2) (A2) (A1) + Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) + (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) + (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) + (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) + (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) + (B2) (B1) (A1) (A2) (B2) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883 + Alpha occ. eigenvalues -- -6.86683 -6.86483 -1.51048 -1.40628 -0.87958 + Alpha occ. eigenvalues -- -0.70259 -0.69707 -0.66647 -0.54276 -0.51816 + Alpha occ. eigenvalues -- -0.49297 + Alpha virt. eigenvalues -- 0.00106 0.08128 0.08334 0.08367 0.09530 + Alpha virt. eigenvalues -- 0.20208 0.21174 0.22000 0.22869 0.25779 + Alpha virt. eigenvalues -- 0.26185 0.26653 0.29738 0.37699 0.39454 + Alpha virt. eigenvalues -- 0.42350 0.48431 0.48751 0.59447 0.67629 + Alpha virt. eigenvalues -- 0.71501 0.74338 0.82154 0.91776 0.94788 + Alpha virt. eigenvalues -- 0.97798 1.00729 1.02732 1.04356 1.04415 + Alpha virt. eigenvalues -- 1.07040 1.21894 1.22567 1.27506 1.29152 + Alpha virt. eigenvalues -- 1.33628 1.38788 1.53030 1.55050 1.60789 + Alpha virt. eigenvalues -- 1.61013 1.62495 1.74027 1.82439 1.88297 + Alpha virt. eigenvalues -- 2.82241 2.96413 3.54241 3.56224 3.58677 + Alpha virt. eigenvalues -- 3.59448 3.61681 3.63190 3.64379 3.69237 + Alpha virt. eigenvalues -- 3.70670 3.84171 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883 + 1 1 S 1S 1.00128 0.00000 0.00001 -0.27485 0.00000 + 2 2S -0.00441 0.00000 -0.00010 1.03713 0.00000 + 3 3S 0.00112 0.00000 0.00013 0.03937 0.00000 + 4 4S -0.00060 0.00000 0.00970 -0.01671 0.00000 + 5 5S -0.00003 0.00000 0.00269 -0.00192 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.00007 0.00000 0.00000 0.99647 + 8 6PZ -0.00007 0.00000 0.00012 -0.00918 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00123 0.00000 0.00000 0.01014 + 11 7PZ -0.00012 0.00000 -0.00132 -0.00366 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00659 0.00000 0.00000 -0.00133 + 14 8PZ 0.00004 0.00000 -0.00376 0.00239 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00031 0.00000 0.00000 -0.00016 + 17 9PZ 0.00000 0.00000 -0.00014 -0.00002 0.00000 + 18 10D 0 -0.00004 0.00000 -0.00006 -0.00066 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -0.00030 0.00000 0.00000 -0.00116 + 21 10D+2 -0.00011 0.00000 -0.00055 -0.00179 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00001 0.00000 -0.00002 0.00053 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 -0.00243 0.00000 0.00000 0.00066 + 26 11D+2 0.00007 0.00000 -0.00147 0.00171 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00001 0.70518 0.70520 -0.00019 -0.00064 + 29 2S 0.00005 0.01167 0.01179 0.00079 0.00068 + 30 3S -0.00013 -0.00696 -0.00699 -0.00074 0.00085 + 31 4S 0.00009 -0.00310 -0.00271 0.00319 0.00077 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00002 -0.00108 -0.00110 -0.00027 -0.00105 + 34 5PZ -0.00001 0.00056 0.00057 0.00017 0.00076 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00015 0.00236 0.00316 0.00200 -0.00027 + 37 6PZ -0.00010 -0.00139 -0.00156 -0.00128 0.00027 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY -0.00005 0.00085 0.00054 -0.00122 -0.00015 + 40 7PZ 0.00005 -0.00037 -0.00028 0.00112 0.00002 + 41 8D 0 0.00000 0.00003 0.00008 -0.00007 0.00001 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00002 -0.00006 -0.00004 -0.00014 -0.00058 + 44 8D+2 0.00002 -0.00009 -0.00011 -0.00010 -0.00039 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00014 0.00012 0.00019 0.00008 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00011 0.00055 0.00062 0.00175 -0.00005 + 49 9D+2 0.00007 0.00026 0.00072 0.00123 0.00006 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 O 1S 0.00001 -0.70518 0.70520 -0.00019 0.00064 + 52 2S 0.00005 -0.01167 0.01179 0.00079 -0.00068 + 53 3S -0.00013 0.00696 -0.00699 -0.00074 -0.00085 + 54 4S 0.00009 0.00310 -0.00271 0.00319 -0.00077 + 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 5PY -0.00002 -0.00108 0.00110 0.00027 -0.00105 + 57 5PZ -0.00001 -0.00056 0.00057 0.00017 -0.00076 + 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 6PY -0.00015 0.00236 -0.00316 -0.00200 -0.00027 + 60 6PZ -0.00010 0.00139 -0.00156 -0.00128 -0.00027 + 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 7PY 0.00005 0.00085 -0.00054 0.00122 -0.00015 + 63 7PZ 0.00005 0.00037 -0.00028 0.00112 -0.00002 + 64 8D 0 0.00000 -0.00003 0.00008 -0.00007 -0.00001 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 -0.00002 -0.00006 0.00004 0.00014 -0.00058 + 67 8D+2 0.00002 0.00009 -0.00011 -0.00010 0.00039 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 -0.00014 0.00012 0.00019 -0.00008 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 -0.00011 0.00055 -0.00062 -0.00175 -0.00005 + 72 9D+2 0.00007 -0.00026 0.00072 0.00123 -0.00006 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (B1)--O (A1)--O (A1)--O (B2)--O (A1)--O + Eigenvalues -- -6.86683 -6.86483 -1.51048 -1.40628 -0.87958 + 1 1 S 1S 0.00000 -0.00283 0.04614 0.00000 0.05991 + 2 2S 0.00000 0.01029 -0.15645 0.00000 -0.20358 + 3 3S 0.00000 -0.00195 0.30346 0.00000 0.42969 + 4 4S 0.00000 0.00525 0.00658 0.00000 0.35230 + 5 5S 0.00000 0.00159 -0.06820 0.00000 0.01205 + 6 6PX 0.99656 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.12308 0.00000 + 8 6PZ 0.00000 0.99700 0.05931 0.00000 -0.03443 + 9 7PX 0.01046 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.24088 0.00000 + 11 7PZ 0.00000 0.00834 -0.10296 0.00000 0.07537 + 12 8PX -0.00072 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 -0.01968 0.00000 + 14 8PZ 0.00000 -0.00124 0.05314 0.00000 0.05964 + 15 9PX -0.00004 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 -0.00779 0.00000 + 17 9PZ 0.00000 -0.00040 0.00971 0.00000 -0.00062 + 18 10D 0 0.00000 -0.00085 -0.00912 0.00000 -0.00072 + 19 10D+1 -0.00060 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 -0.08792 0.00000 + 21 10D+2 0.00000 -0.00048 -0.04479 0.00000 0.00035 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00037 -0.00158 0.00000 0.00852 + 24 11D+1 0.00035 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.03365 0.00000 + 26 11D+2 0.00000 -0.00041 0.03068 0.00000 0.01449 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00039 -0.12878 -0.14848 0.09358 + 29 2S 0.00000 -0.00017 0.25989 0.31024 -0.20900 + 30 3S 0.00000 -0.00166 0.31019 0.34402 -0.29358 + 31 4S 0.00000 -0.00193 0.06022 0.03156 -0.04337 + 32 5PX 0.00023 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00078 -0.08892 -0.06637 -0.16978 + 34 5PZ 0.00000 -0.00015 0.04707 0.04978 0.12877 + 35 6PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00117 -0.06726 -0.03056 -0.07754 + 37 6PZ 0.00000 -0.00067 0.03081 0.02511 0.06292 + 38 7PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00047 -0.00383 -0.00204 0.00307 + 40 7PZ 0.00000 -0.00016 -0.00037 -0.00321 -0.00342 + 41 8D 0 0.00000 0.00018 -0.00276 0.00010 -0.00072 + 42 8D+1 0.00010 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00026 -0.01051 -0.00852 -0.00912 + 44 8D+2 0.00000 0.00035 -0.01024 -0.00605 -0.00617 + 45 8D-2 -0.00016 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 -0.00006 -0.00494 0.00306 -0.00044 + 47 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00028 -0.00434 -0.00054 -0.00431 + 49 9D+2 0.00000 0.00018 -0.00733 0.00362 -0.00013 + 50 9D-2 0.00012 0.00000 0.00000 0.00000 0.00000 + 51 3 O 1S 0.00000 0.00039 -0.12878 0.14848 0.09358 + 52 2S 0.00000 -0.00017 0.25989 -0.31024 -0.20900 + 53 3S 0.00000 -0.00166 0.31019 -0.34402 -0.29358 + 54 4S 0.00000 -0.00193 0.06022 -0.03156 -0.04337 + 55 5PX 0.00023 0.00000 0.00000 0.00000 0.00000 + 56 5PY 0.00000 -0.00078 0.08892 -0.06637 0.16978 + 57 5PZ 0.00000 -0.00015 0.04707 -0.04978 0.12877 + 58 6PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 59 6PY 0.00000 -0.00117 0.06726 -0.03056 0.07754 + 60 6PZ 0.00000 -0.00067 0.03081 -0.02511 0.06292 + 61 7PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 62 7PY 0.00000 -0.00047 0.00383 -0.00204 -0.00307 + 63 7PZ 0.00000 -0.00016 -0.00037 0.00321 -0.00342 + 64 8D 0 0.00000 0.00018 -0.00276 -0.00010 -0.00072 + 65 8D+1 0.00010 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 -0.00026 0.01051 -0.00852 0.00912 + 67 8D+2 0.00000 0.00035 -0.01024 0.00605 -0.00617 + 68 8D-2 0.00016 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 -0.00006 -0.00494 -0.00306 -0.00044 + 70 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 -0.00028 0.00434 -0.00054 0.00431 + 72 9D+2 0.00000 0.00018 -0.00733 -0.00362 -0.00013 + 73 9D-2 -0.00012 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (B2)--O (A1)--O (B1)--O (B2)--O (A2)--O + Eigenvalues -- -0.70259 -0.69707 -0.66647 -0.54276 -0.51816 + 1 1 S 1S 0.00000 0.00738 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.03316 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.04180 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.17381 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.01401 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 -0.17168 0.00000 0.00000 + 7 6PY -0.15983 0.00000 0.00000 0.01268 0.00000 + 8 6PZ 0.00000 -0.16578 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.38813 0.00000 0.00000 + 10 7PY 0.38120 0.00000 0.00000 -0.04689 0.00000 + 11 7PZ 0.00000 0.37911 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.18340 0.00000 0.00000 + 13 8PY 0.09243 0.00000 0.00000 -0.05070 0.00000 + 14 8PZ 0.00000 0.13319 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 -0.00446 0.00000 0.00000 + 16 9PY 0.00538 0.00000 0.00000 -0.00158 0.00000 + 17 9PZ 0.00000 -0.00853 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 -0.06098 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 -0.05319 0.00000 0.00000 + 20 10D-1 -0.07750 0.00000 0.00000 0.12095 0.00000 + 21 10D+2 0.00000 -0.01422 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.13397 + 23 11D 0 0.00000 0.01920 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.01010 0.00000 0.00000 + 25 11D-1 0.01760 0.00000 0.00000 0.00031 0.00000 + 26 11D+2 0.00000 -0.00132 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.01104 + 28 2 O 1S 0.05799 -0.02163 0.00000 -0.00398 0.00000 + 29 2S -0.13087 0.05253 0.00000 0.00790 0.00000 + 30 3S -0.22124 0.06266 0.00000 0.04428 0.00000 + 31 4S -0.07460 0.00980 0.00000 0.06455 0.00000 + 32 5PX 0.00000 0.00000 0.31522 0.00000 0.41989 + 33 5PY -0.25163 0.27735 0.00000 0.33160 0.00000 + 34 5PZ 0.27511 0.19402 0.00000 0.30548 0.00000 + 35 6PX 0.00000 0.00000 0.23109 0.00000 0.32856 + 36 6PY -0.11899 0.19180 0.00000 0.21871 0.00000 + 37 6PZ 0.15959 0.13364 0.00000 0.25507 0.00000 + 38 7PX 0.00000 0.00000 0.01767 0.00000 0.05780 + 39 7PY 0.00233 0.01279 0.00000 0.00853 0.00000 + 40 7PZ 0.00005 0.01509 0.00000 0.04837 0.00000 + 41 8D 0 0.00225 0.01244 0.00000 0.01142 0.00000 + 42 8D+1 0.00000 0.00000 0.00880 0.00000 0.00848 + 43 8D-1 -0.01441 -0.00184 0.00000 -0.00355 0.00000 + 44 8D+2 -0.00713 0.01212 0.00000 0.00830 0.00000 + 45 8D-2 0.00000 0.00000 -0.01599 0.00000 -0.01349 + 46 9D 0 0.01015 0.01629 0.00000 0.02857 0.00000 + 47 9D+1 0.00000 0.00000 0.01824 0.00000 0.01763 + 48 9D-1 -0.00517 -0.00487 0.00000 -0.01850 0.00000 + 49 9D+2 0.00610 0.01326 0.00000 0.01425 0.00000 + 50 9D-2 0.00000 0.00000 -0.02975 0.00000 -0.03004 + 51 3 O 1S -0.05799 -0.02163 0.00000 0.00398 0.00000 + 52 2S 0.13087 0.05253 0.00000 -0.00790 0.00000 + 53 3S 0.22124 0.06266 0.00000 -0.04428 0.00000 + 54 4S 0.07460 0.00980 0.00000 -0.06455 0.00000 + 55 5PX 0.00000 0.00000 0.31522 0.00000 -0.41989 + 56 5PY -0.25163 -0.27735 0.00000 0.33160 0.00000 + 57 5PZ -0.27511 0.19402 0.00000 -0.30548 0.00000 + 58 6PX 0.00000 0.00000 0.23109 0.00000 -0.32856 + 59 6PY -0.11899 -0.19180 0.00000 0.21871 0.00000 + 60 6PZ -0.15959 0.13364 0.00000 -0.25507 0.00000 + 61 7PX 0.00000 0.00000 0.01767 0.00000 -0.05780 + 62 7PY 0.00233 -0.01279 0.00000 0.00853 0.00000 + 63 7PZ -0.00005 0.01509 0.00000 -0.04837 0.00000 + 64 8D 0 -0.00225 0.01244 0.00000 -0.01142 0.00000 + 65 8D+1 0.00000 0.00000 0.00880 0.00000 -0.00848 + 66 8D-1 -0.01441 0.00184 0.00000 -0.00355 0.00000 + 67 8D+2 0.00713 0.01212 0.00000 -0.00830 0.00000 + 68 8D-2 0.00000 0.00000 0.01599 0.00000 -0.01349 + 69 9D 0 -0.01015 0.01629 0.00000 -0.02857 0.00000 + 70 9D+1 0.00000 0.00000 0.01824 0.00000 -0.01763 + 71 9D-1 -0.00517 0.00487 0.00000 -0.01850 0.00000 + 72 9D+2 -0.00610 0.01326 0.00000 -0.01425 0.00000 + 73 9D-2 0.00000 0.00000 0.02975 0.00000 -0.03004 + 16 17 18 19 20 + (A1)--O (B1)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- -0.49297 0.00106 0.08128 0.08334 0.08367 + 1 1 S 1S -0.02234 0.00000 0.00707 -0.01354 0.00000 + 2 2S 0.08946 0.00000 -0.05159 0.01280 0.00000 + 3 3S -0.14563 0.00000 0.01336 -0.15424 0.00000 + 4 4S -0.34563 0.00000 0.62482 0.50924 0.00000 + 5 5S -0.07814 0.00000 2.17070 4.03118 0.00000 + 6 6PX 0.00000 -0.18085 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02551 + 8 6PZ 0.13701 0.00000 0.00824 0.05573 0.00000 + 9 7PX 0.00000 0.43797 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.06922 + 11 7PZ -0.33982 0.00000 -0.03200 -0.13869 0.00000 + 12 8PX 0.00000 0.60707 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.75435 + 14 8PZ -0.19052 0.00000 -0.29718 -0.75575 0.00000 + 15 9PX 0.00000 0.53332 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 2.11489 + 17 9PZ -0.02152 0.00000 -1.90504 -0.00296 0.00000 + 18 10D 0 -0.09154 0.00000 -0.04115 -0.00138 0.00000 + 19 10D+1 0.00000 0.06999 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01676 + 21 10D+2 -0.13569 0.00000 0.03191 -0.01132 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.02300 0.00000 0.03450 -0.07235 0.00000 + 24 11D+1 0.00000 0.04998 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.19180 + 26 11D+2 -0.01396 0.00000 -0.02562 -0.13339 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00376 0.00000 0.01998 0.01793 0.02086 + 29 2S 0.00703 0.00000 -0.04811 -0.02486 -0.03961 + 30 3S 0.00550 0.00000 -0.10566 -0.18290 -0.20745 + 31 4S -0.02013 0.00000 -1.44779 -1.89347 -1.82242 + 32 5PX 0.00000 -0.29136 0.00000 0.00000 0.00000 + 33 5PY -0.06754 0.00000 0.05301 -0.01856 -0.03669 + 34 5PZ 0.36803 0.00000 0.02836 0.04780 -0.05537 + 35 6PX 0.00000 -0.28658 0.00000 0.00000 0.00000 + 36 6PY -0.03169 0.00000 0.14135 0.12525 0.10078 + 37 6PZ 0.25838 0.00000 -0.02607 -0.01979 -0.12174 + 38 7PX 0.00000 -0.30179 0.00000 0.00000 0.00000 + 39 7PY 0.01345 0.00000 0.37285 0.55574 0.14228 + 40 7PZ 0.04073 0.00000 0.23470 -0.40775 -0.36073 + 41 8D 0 0.00302 0.00000 -0.00137 -0.00210 -0.00027 + 42 8D+1 0.00000 0.00313 0.00000 0.00000 0.00000 + 43 8D-1 -0.01008 0.00000 0.00072 0.00039 0.00038 + 44 8D+2 -0.00394 0.00000 0.00115 -0.00151 0.00129 + 45 8D-2 0.00000 -0.00185 0.00000 0.00000 0.00000 + 46 9D 0 0.00282 0.00000 0.01176 0.00630 0.00041 + 47 9D+1 0.00000 -0.01092 0.00000 0.00000 0.00000 + 48 9D-1 -0.00313 0.00000 0.00682 0.03059 0.02142 + 49 9D+2 0.00117 0.00000 0.02710 0.03591 0.00350 + 50 9D-2 0.00000 0.01649 0.00000 0.00000 0.00000 + 51 3 O 1S -0.00376 0.00000 0.01998 0.01793 -0.02086 + 52 2S 0.00703 0.00000 -0.04811 -0.02486 0.03961 + 53 3S 0.00550 0.00000 -0.10566 -0.18290 0.20745 + 54 4S -0.02013 0.00000 -1.44779 -1.89347 1.82242 + 55 5PX 0.00000 -0.29136 0.00000 0.00000 0.00000 + 56 5PY 0.06754 0.00000 -0.05301 0.01856 -0.03669 + 57 5PZ 0.36803 0.00000 0.02836 0.04780 0.05537 + 58 6PX 0.00000 -0.28658 0.00000 0.00000 0.00000 + 59 6PY 0.03169 0.00000 -0.14135 -0.12525 0.10078 + 60 6PZ 0.25838 0.00000 -0.02607 -0.01979 0.12174 + 61 7PX 0.00000 -0.30179 0.00000 0.00000 0.00000 + 62 7PY -0.01345 0.00000 -0.37285 -0.55574 0.14228 + 63 7PZ 0.04073 0.00000 0.23470 -0.40775 0.36073 + 64 8D 0 0.00302 0.00000 -0.00137 -0.00210 0.00027 + 65 8D+1 0.00000 0.00313 0.00000 0.00000 0.00000 + 66 8D-1 0.01008 0.00000 -0.00072 -0.00039 0.00038 + 67 8D+2 -0.00394 0.00000 0.00115 -0.00151 -0.00129 + 68 8D-2 0.00000 0.00185 0.00000 0.00000 0.00000 + 69 9D 0 0.00282 0.00000 0.01176 0.00630 -0.00041 + 70 9D+1 0.00000 -0.01092 0.00000 0.00000 0.00000 + 71 9D-1 0.00313 0.00000 -0.00682 -0.03059 0.02142 + 72 9D+2 0.00117 0.00000 0.02710 0.03591 -0.00350 + 73 9D-2 0.00000 -0.01649 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (B1)--V (B2)--V (A1)--V (A1)--V (A2)--V + Eigenvalues -- 0.09530 0.20208 0.21174 0.22000 0.22869 + 1 1 S 1S 0.00000 0.00000 -0.01113 0.01162 0.00000 + 2 2S 0.00000 0.00000 -0.00562 -0.08337 0.00000 + 3 3S 0.00000 0.00000 -0.15228 0.02628 0.00000 + 4 4S 0.00000 0.00000 0.93906 1.44915 0.00000 + 5 5S 0.00000 0.00000 2.00218 -0.05184 0.00000 + 6 6PX 0.09686 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.00291 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.07788 0.00753 0.00000 + 9 7PX -0.22747 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.02018 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.16036 -0.04103 0.00000 + 12 8PX -0.45507 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -1.07734 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.35613 -0.35473 0.00000 + 15 9PX 1.57253 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.25064 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.12743 0.06344 0.00000 + 18 10D 0 0.00000 0.00000 0.00944 0.02627 0.00000 + 19 10D+1 0.01564 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.13158 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.18160 -0.05115 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.01129 + 23 11D 0 0.00000 0.00000 -0.03259 0.27593 0.00000 + 24 11D+1 -0.06266 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.21146 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.47392 0.09840 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.26465 + 28 2 O 1S 0.00000 -0.00620 -0.02559 0.01244 0.00000 + 29 2S 0.00000 -0.02035 0.06714 -0.00541 0.00000 + 30 3S 0.00000 0.20425 0.10079 -0.12430 0.00000 + 31 4S 0.00000 1.97423 -1.46984 -0.11631 0.00000 + 32 5PX 0.05084 0.00000 0.00000 0.00000 -0.10610 + 33 5PY 0.00000 0.03156 -0.13765 -0.04504 0.00000 + 34 5PZ 0.00000 -0.10534 0.06293 -0.04482 0.00000 + 35 6PX 0.09078 0.00000 0.00000 0.00000 -0.18956 + 36 6PY 0.00000 -0.13447 -0.03312 0.00707 0.00000 + 37 6PZ 0.00000 -0.04699 -0.03605 -0.02828 0.00000 + 38 7PX -0.32469 0.00000 0.00000 0.00000 1.20067 + 39 7PY 0.00000 -1.58188 0.23410 1.06132 0.00000 + 40 7PZ 0.00000 0.94973 -0.97790 -0.10847 0.00000 + 41 8D 0 0.00000 -0.00040 0.01386 -0.00973 0.00000 + 42 8D+1 -0.00275 0.00000 0.00000 0.00000 -0.00918 + 43 8D-1 0.00000 0.01086 -0.01238 -0.00578 0.00000 + 44 8D+2 0.00000 0.00586 -0.00319 -0.01474 0.00000 + 45 8D-2 0.00404 0.00000 0.00000 0.00000 0.01367 + 46 9D 0 0.00000 -0.00571 -0.03051 0.04939 0.00000 + 47 9D+1 0.00277 0.00000 0.00000 0.00000 0.03483 + 48 9D-1 0.00000 -0.06095 0.06841 0.02564 0.00000 + 49 9D+2 0.00000 -0.04660 0.01183 0.05701 0.00000 + 50 9D-2 0.00369 0.00000 0.00000 0.00000 -0.02810 + 51 3 O 1S 0.00000 0.00620 -0.02559 0.01244 0.00000 + 52 2S 0.00000 0.02035 0.06714 -0.00541 0.00000 + 53 3S 0.00000 -0.20425 0.10079 -0.12430 0.00000 + 54 4S 0.00000 -1.97423 -1.46984 -0.11631 0.00000 + 55 5PX 0.05084 0.00000 0.00000 0.00000 0.10610 + 56 5PY 0.00000 0.03156 0.13765 0.04504 0.00000 + 57 5PZ 0.00000 0.10534 0.06293 -0.04482 0.00000 + 58 6PX 0.09078 0.00000 0.00000 0.00000 0.18956 + 59 6PY 0.00000 -0.13447 0.03312 -0.00707 0.00000 + 60 6PZ 0.00000 0.04699 -0.03605 -0.02828 0.00000 + 61 7PX -0.32469 0.00000 0.00000 0.00000 -1.20067 + 62 7PY 0.00000 -1.58188 -0.23410 -1.06132 0.00000 + 63 7PZ 0.00000 -0.94973 -0.97790 -0.10847 0.00000 + 64 8D 0 0.00000 0.00040 0.01386 -0.00973 0.00000 + 65 8D+1 -0.00275 0.00000 0.00000 0.00000 0.00918 + 66 8D-1 0.00000 0.01086 0.01238 0.00578 0.00000 + 67 8D+2 0.00000 -0.00586 -0.00319 -0.01474 0.00000 + 68 8D-2 -0.00404 0.00000 0.00000 0.00000 0.01367 + 69 9D 0 0.00000 0.00571 -0.03051 0.04939 0.00000 + 70 9D+1 0.00277 0.00000 0.00000 0.00000 -0.03483 + 71 9D-1 0.00000 -0.06095 -0.06841 -0.02564 0.00000 + 72 9D+2 0.00000 0.04660 0.01183 0.05701 0.00000 + 73 9D-2 -0.00369 0.00000 0.00000 0.00000 -0.02810 + 26 27 28 29 30 + (B1)--V (B2)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- 0.25779 0.26185 0.26653 0.29738 0.37699 + 1 1 S 1S 0.00000 0.00000 -0.02173 0.00000 0.01369 + 2 2S 0.00000 0.00000 0.09819 0.00000 -0.12967 + 3 3S 0.00000 0.00000 -0.13320 0.00000 -0.00707 + 4 4S 0.00000 0.00000 -0.73320 0.00000 3.02913 + 5 5S 0.00000 0.00000 2.18916 0.00000 5.21479 + 6 6PX 0.00908 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.11307 0.00000 0.03516 0.00000 + 8 6PZ 0.00000 0.00000 -0.06307 0.00000 0.01128 + 9 7PX -0.04402 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.26589 0.00000 -0.08902 0.00000 + 11 7PZ 0.00000 0.00000 0.16520 0.00000 -0.07814 + 12 8PX 0.36804 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.21478 0.00000 -0.10283 0.00000 + 14 8PZ 0.00000 0.00000 -0.09168 0.00000 -1.18199 + 15 9PX 1.61951 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.85915 0.00000 2.29098 0.00000 + 17 9PZ 0.00000 0.00000 -1.89012 0.00000 -0.79020 + 18 10D 0 0.00000 0.00000 0.03821 0.00000 -0.05326 + 19 10D+1 -0.00022 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.20706 0.00000 -0.04642 0.00000 + 21 10D+2 0.00000 0.00000 -0.12054 0.00000 -0.03901 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.40566 0.00000 -0.29757 + 24 11D+1 -0.11081 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.77391 0.00000 -0.08808 0.00000 + 26 11D+2 0.00000 0.00000 -0.17422 0.00000 0.00773 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.04056 -0.03531 -0.01841 -0.03331 + 29 2S 0.00000 -0.11024 0.07343 0.03807 0.08080 + 30 3S 0.00000 -0.08145 0.27322 0.12748 0.32727 + 31 4S 0.00000 2.04484 -1.43569 -0.31913 -4.48435 + 32 5PX 0.14832 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.06135 -0.19245 0.04465 0.05200 + 34 5PZ 0.00000 -0.13237 -0.05670 0.11015 -0.07077 + 35 6PX 0.27669 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 -0.16468 -0.11460 0.18374 0.50025 + 37 6PZ 0.00000 -0.04880 -0.11443 0.22824 -0.33068 + 38 7PX -1.50062 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 -0.55680 0.18495 -1.83731 0.96602 + 40 7PZ 0.00000 -0.38024 1.08059 -1.04084 -0.53248 + 41 8D 0 0.00000 0.01227 -0.00484 0.00797 -0.00543 + 42 8D+1 0.00790 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 -0.00402 0.00837 -0.00441 -0.01229 + 44 8D+2 0.00000 0.00204 -0.00463 0.01055 -0.00609 + 45 8D-2 -0.01338 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 -0.03672 0.04473 -0.01590 0.00503 + 47 9D+1 -0.00534 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 -0.01681 -0.03085 0.00556 0.07716 + 49 9D+2 0.00000 -0.00938 0.03436 -0.02160 0.10041 + 50 9D-2 0.04414 0.00000 0.00000 0.00000 0.00000 + 51 3 O 1S 0.00000 -0.04056 -0.03531 0.01841 -0.03331 + 52 2S 0.00000 0.11024 0.07343 -0.03807 0.08080 + 53 3S 0.00000 0.08145 0.27322 -0.12748 0.32727 + 54 4S 0.00000 -2.04484 -1.43569 0.31913 -4.48435 + 55 5PX 0.14832 0.00000 0.00000 0.00000 0.00000 + 56 5PY 0.00000 0.06135 0.19245 0.04465 -0.05200 + 57 5PZ 0.00000 0.13237 -0.05670 -0.11015 -0.07077 + 58 6PX 0.27669 0.00000 0.00000 0.00000 0.00000 + 59 6PY 0.00000 -0.16468 0.11460 0.18374 -0.50025 + 60 6PZ 0.00000 0.04880 -0.11443 -0.22824 -0.33068 + 61 7PX -1.50062 0.00000 0.00000 0.00000 0.00000 + 62 7PY 0.00000 -0.55680 -0.18495 -1.83731 -0.96602 + 63 7PZ 0.00000 0.38024 1.08059 1.04084 -0.53248 + 64 8D 0 0.00000 -0.01227 -0.00484 -0.00797 -0.00543 + 65 8D+1 0.00790 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 -0.00402 -0.00837 -0.00441 0.01229 + 67 8D+2 0.00000 -0.00204 -0.00463 -0.01055 -0.00609 + 68 8D-2 0.01338 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.03672 0.04473 0.01590 0.00503 + 70 9D+1 -0.00534 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 -0.01681 0.03085 0.00556 -0.07716 + 72 9D+2 0.00000 0.00938 0.03436 0.02160 0.10041 + 73 9D-2 -0.04414 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (B1)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.39454 0.42350 0.48431 0.48751 0.59447 + 1 1 S 1S 0.00000 0.00000 0.02394 0.00000 0.02844 + 2 2S 0.00000 0.00000 -0.12900 0.00000 -0.12356 + 3 3S 0.00000 0.00000 0.12815 0.00000 0.20698 + 4 4S 0.00000 0.00000 1.42788 0.00000 1.16259 + 5 5S 0.00000 0.00000 2.84823 0.00000 2.30852 + 6 6PX 0.06312 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.09457 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.11882 0.00000 -0.05472 + 9 7PX -0.19728 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.29833 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.34431 0.00000 0.25850 + 12 8PX -0.31824 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -2.95492 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -1.33435 0.00000 -1.13455 + 15 9PX -0.76090 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -1.12358 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.95629 0.00000 -0.02090 + 18 10D 0 0.00000 0.00000 0.16166 0.00000 -0.08552 + 19 10D+1 0.16207 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -0.04915 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.12163 0.00000 -0.02515 + 22 10D-2 0.00000 0.00000 0.00000 0.18127 0.00000 + 23 11D 0 0.00000 0.00000 0.83839 0.00000 -1.04527 + 24 11D+1 1.09006 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.20784 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.62805 0.00000 -1.71064 + 27 11D-2 0.00000 0.00000 0.00000 1.47546 0.00000 + 28 2 O 1S 0.00000 0.01651 0.02498 0.00000 0.03704 + 29 2S 0.00000 -0.05991 -0.03462 0.00000 0.01177 + 30 3S 0.00000 -0.00344 -0.39131 0.00000 -1.10965 + 31 4S 0.00000 5.17129 -2.23473 0.00000 -1.46489 + 32 5PX 0.10666 0.00000 0.00000 -0.15301 0.00000 + 33 5PY 0.00000 -0.09924 0.26381 0.00000 0.01951 + 34 5PZ 0.00000 0.12023 0.04166 0.00000 -0.15231 + 35 6PX 0.27639 0.00000 0.00000 -0.54087 0.00000 + 36 6PY 0.00000 -0.55097 0.62052 0.00000 0.15277 + 37 6PZ 0.00000 0.47282 0.05174 0.00000 -0.62489 + 38 7PX 0.55797 0.00000 0.00000 -0.43102 0.00000 + 39 7PY 0.00000 -1.44948 0.22597 0.00000 -0.11807 + 40 7PZ 0.00000 0.77488 0.24221 0.00000 -0.17068 + 41 8D 0 0.00000 -0.00401 -0.00544 0.00000 0.01361 + 42 8D+1 0.00347 0.00000 0.00000 0.01654 0.00000 + 43 8D-1 0.00000 0.00755 0.01361 0.00000 0.00142 + 44 8D+2 0.00000 0.00000 -0.01296 0.00000 0.00957 + 45 8D-2 0.01759 0.00000 0.00000 -0.01109 0.00000 + 46 9D 0 0.00000 -0.03168 0.00397 0.00000 -0.03031 + 47 9D+1 0.03817 0.00000 0.00000 -0.01750 0.00000 + 48 9D-1 0.00000 -0.08669 -0.00709 0.00000 0.02491 + 49 9D+2 0.00000 -0.02735 -0.00409 0.00000 -0.06182 + 50 9D-2 -0.01741 0.00000 0.00000 0.09482 0.00000 + 51 3 O 1S 0.00000 -0.01651 0.02498 0.00000 0.03704 + 52 2S 0.00000 0.05991 -0.03462 0.00000 0.01177 + 53 3S 0.00000 0.00344 -0.39131 0.00000 -1.10965 + 54 4S 0.00000 -5.17129 -2.23473 0.00000 -1.46489 + 55 5PX 0.10666 0.00000 0.00000 0.15301 0.00000 + 56 5PY 0.00000 -0.09924 -0.26381 0.00000 -0.01951 + 57 5PZ 0.00000 -0.12023 0.04166 0.00000 -0.15231 + 58 6PX 0.27639 0.00000 0.00000 0.54087 0.00000 + 59 6PY 0.00000 -0.55097 -0.62052 0.00000 -0.15277 + 60 6PZ 0.00000 -0.47282 0.05174 0.00000 -0.62489 + 61 7PX 0.55797 0.00000 0.00000 0.43102 0.00000 + 62 7PY 0.00000 -1.44948 -0.22597 0.00000 0.11807 + 63 7PZ 0.00000 -0.77488 0.24221 0.00000 -0.17068 + 64 8D 0 0.00000 0.00401 -0.00544 0.00000 0.01361 + 65 8D+1 0.00347 0.00000 0.00000 -0.01654 0.00000 + 66 8D-1 0.00000 0.00755 -0.01361 0.00000 -0.00142 + 67 8D+2 0.00000 0.00000 -0.01296 0.00000 0.00957 + 68 8D-2 -0.01759 0.00000 0.00000 -0.01109 0.00000 + 69 9D 0 0.00000 0.03168 0.00397 0.00000 -0.03031 + 70 9D+1 0.03817 0.00000 0.00000 0.01750 0.00000 + 71 9D-1 0.00000 -0.08669 0.00709 0.00000 -0.02491 + 72 9D+2 0.00000 0.02735 -0.00409 0.00000 -0.06182 + 73 9D-2 0.01741 0.00000 0.00000 0.09482 0.00000 + 36 37 38 39 40 + (B2)--V (B1)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- 0.67629 0.71501 0.74338 0.82154 0.91776 + 1 1 S 1S 0.00000 0.00000 0.00234 0.00000 -0.07943 + 2 2S 0.00000 0.00000 0.02161 0.00000 -0.32061 + 3 3S 0.00000 0.00000 0.04615 0.00000 -1.58269 + 4 4S 0.00000 0.00000 -1.89301 0.00000 5.73186 + 5 5S 0.00000 0.00000 -2.07220 0.00000 2.04873 + 6 6PX 0.00000 0.27414 0.00000 0.00000 0.00000 + 7 6PY -0.13660 0.00000 0.00000 0.21369 0.00000 + 8 6PZ 0.00000 0.00000 0.23282 0.00000 0.02879 + 9 7PX 0.00000 -1.15922 0.00000 0.00000 0.00000 + 10 7PY 0.31487 0.00000 0.00000 -0.73669 0.00000 + 11 7PZ 0.00000 0.00000 -0.89777 0.00000 -0.29531 + 12 8PX 0.00000 2.13263 0.00000 0.00000 0.00000 + 13 8PY 3.21887 0.00000 0.00000 4.62285 0.00000 + 14 8PZ 0.00000 0.00000 2.84580 0.00000 -0.60090 + 15 9PX 0.00000 -0.11428 0.00000 0.00000 0.00000 + 16 9PY 0.64291 0.00000 0.00000 0.24009 0.00000 + 17 9PZ 0.00000 0.00000 0.23980 0.00000 0.03953 + 18 10D 0 0.00000 0.00000 -0.04567 0.00000 -0.02028 + 19 10D+1 0.00000 -0.05618 0.00000 0.00000 0.00000 + 20 10D-1 0.21629 0.00000 0.00000 -0.32565 0.00000 + 21 10D+2 0.00000 0.00000 0.23297 0.00000 0.10096 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.98576 0.00000 -0.64316 + 24 11D+1 0.00000 -0.38505 0.00000 0.00000 0.00000 + 25 11D-1 -2.53035 0.00000 0.00000 -0.76182 0.00000 + 26 11D+2 0.00000 0.00000 -0.45176 0.00000 -0.77342 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.06192 0.00000 -0.00172 0.01915 0.01234 + 29 2S -0.00810 0.00000 -0.09870 0.12990 0.05380 + 30 3S -1.91295 0.00000 0.37303 -1.31523 -0.69727 + 31 4S -2.28430 0.00000 1.73627 -3.78131 -2.49697 + 32 5PX 0.00000 0.00711 0.00000 0.00000 0.00000 + 33 5PY 0.12135 0.00000 0.02633 -0.05551 0.02106 + 34 5PZ -0.09567 0.00000 -0.09207 0.02238 -0.04037 + 35 6PX 0.00000 -0.27236 0.00000 0.00000 0.00000 + 36 6PY 0.64677 0.00000 -0.62171 0.55652 0.34404 + 37 6PZ -0.18528 0.00000 -0.26927 -0.39228 -0.43637 + 38 7PX 0.00000 -0.46513 0.00000 0.00000 0.00000 + 39 7PY 0.41304 0.00000 -0.68381 1.31368 0.76426 + 40 7PZ 0.11042 0.00000 -0.19481 -0.77015 -0.85366 + 41 8D 0 -0.00257 0.00000 0.00925 0.00442 0.00155 + 42 8D+1 0.00000 0.00242 0.00000 0.00000 0.00000 + 43 8D-1 0.00566 0.00000 -0.01697 0.01914 -0.00225 + 44 8D+2 0.01354 0.00000 0.00563 0.01767 0.00878 + 45 8D-2 0.00000 -0.00901 0.00000 0.00000 0.00000 + 46 9D 0 0.00108 0.00000 -0.24882 -0.11495 -0.01403 + 47 9D+1 0.00000 -0.17160 0.00000 0.00000 0.00000 + 48 9D-1 -0.15120 0.00000 -0.02453 0.31150 0.58497 + 49 9D+2 0.02446 0.00000 -0.33823 0.27299 0.17551 + 50 9D-2 0.00000 0.20909 0.00000 0.00000 0.00000 + 51 3 O 1S -0.06192 0.00000 -0.00172 -0.01915 0.01234 + 52 2S 0.00810 0.00000 -0.09870 -0.12990 0.05380 + 53 3S 1.91295 0.00000 0.37303 1.31523 -0.69727 + 54 4S 2.28430 0.00000 1.73627 3.78131 -2.49697 + 55 5PX 0.00000 0.00711 0.00000 0.00000 0.00000 + 56 5PY 0.12135 0.00000 -0.02633 -0.05551 -0.02106 + 57 5PZ 0.09567 0.00000 -0.09207 -0.02238 -0.04037 + 58 6PX 0.00000 -0.27236 0.00000 0.00000 0.00000 + 59 6PY 0.64677 0.00000 0.62171 0.55652 -0.34404 + 60 6PZ 0.18528 0.00000 -0.26927 0.39228 -0.43637 + 61 7PX 0.00000 -0.46513 0.00000 0.00000 0.00000 + 62 7PY 0.41304 0.00000 0.68381 1.31368 -0.76426 + 63 7PZ -0.11042 0.00000 -0.19481 0.77015 -0.85366 + 64 8D 0 0.00257 0.00000 0.00925 -0.00442 0.00155 + 65 8D+1 0.00000 0.00242 0.00000 0.00000 0.00000 + 66 8D-1 0.00566 0.00000 0.01697 0.01914 0.00225 + 67 8D+2 -0.01354 0.00000 0.00563 -0.01767 0.00878 + 68 8D-2 0.00000 0.00901 0.00000 0.00000 0.00000 + 69 9D 0 -0.00108 0.00000 -0.24882 0.11495 -0.01403 + 70 9D+1 0.00000 -0.17160 0.00000 0.00000 0.00000 + 71 9D-1 -0.15120 0.00000 0.02453 0.31150 -0.58497 + 72 9D+2 -0.02446 0.00000 -0.33823 -0.27299 0.17551 + 73 9D-2 0.00000 -0.20909 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (A2)--V (A1)--V (B1)--V (B1)--V (A1)--V + Eigenvalues -- 0.94788 0.97798 1.00729 1.02732 1.04356 + 1 1 S 1S 0.00000 -0.01101 0.00000 0.00000 -0.00743 + 2 2S 0.00000 -0.07847 0.00000 0.00000 -0.05177 + 3 3S 0.00000 -0.27293 0.00000 0.00000 -0.18726 + 4 4S 0.00000 1.05558 0.00000 0.00000 0.27878 + 5 5S 0.00000 0.96714 0.00000 0.00000 -0.09203 + 6 6PX 0.00000 0.00000 -0.00816 -0.06785 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.07485 0.00000 0.00000 0.04318 + 9 7PX 0.00000 0.00000 0.05598 0.31446 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.34193 0.00000 0.00000 -0.17175 + 12 8PX 0.00000 0.00000 -0.53760 0.20970 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 -0.80284 0.00000 0.00000 -0.19728 + 15 9PX 0.00000 0.00000 -0.45856 0.47527 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -0.67801 0.00000 0.00000 -0.29255 + 18 10D 0 0.00000 -0.72276 0.00000 0.00000 -0.46358 + 19 10D+1 0.00000 0.00000 -0.51645 0.90279 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.30767 0.00000 0.00000 -0.13159 + 22 10D-2 -0.75003 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 1.22700 0.00000 0.00000 0.40529 + 24 11D+1 0.00000 0.00000 1.12571 -0.63726 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.40848 0.00000 0.00000 0.71647 + 27 11D-2 1.22502 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.01148 0.00000 0.00000 -0.00028 + 29 2S 0.00000 -0.01582 0.00000 0.00000 -0.00732 + 30 3S 0.00000 -0.26045 0.00000 0.00000 0.18549 + 31 4S 0.00000 -0.83777 0.00000 0.00000 -0.07313 + 32 5PX 0.02792 0.00000 0.05225 0.05441 0.00000 + 33 5PY 0.00000 0.04422 0.00000 0.00000 0.08235 + 34 5PZ 0.00000 -0.03599 0.00000 0.00000 0.02380 + 35 6PX -0.11106 0.00000 0.11758 -0.00751 0.00000 + 36 6PY 0.00000 0.24271 0.00000 0.00000 0.05902 + 37 6PZ 0.00000 0.10160 0.00000 0.00000 -0.01790 + 38 7PX -0.58161 0.00000 0.45499 -0.42093 0.00000 + 39 7PY 0.00000 0.27768 0.00000 0.00000 0.20770 + 40 7PZ 0.00000 0.37136 0.00000 0.00000 0.28490 + 41 8D 0 0.00000 0.00246 0.00000 0.00000 -0.00776 + 42 8D+1 -0.00140 0.00000 0.01672 0.00839 0.00000 + 43 8D-1 0.00000 0.00434 0.00000 0.00000 -0.00757 + 44 8D+2 0.00000 -0.01020 0.00000 0.00000 0.01393 + 45 8D-2 0.00433 0.00000 0.01205 0.00910 0.00000 + 46 9D 0 0.00000 0.04990 0.00000 0.00000 0.59795 + 47 9D+1 -0.22718 0.00000 -0.53892 -0.44808 0.00000 + 48 9D-1 0.00000 -0.30275 0.00000 0.00000 0.09019 + 49 9D+2 0.00000 0.47104 0.00000 0.00000 -0.34573 + 50 9D-2 0.46688 0.00000 -0.46943 0.11644 0.00000 + 51 3 O 1S 0.00000 0.01148 0.00000 0.00000 -0.00028 + 52 2S 0.00000 -0.01582 0.00000 0.00000 -0.00732 + 53 3S 0.00000 -0.26045 0.00000 0.00000 0.18549 + 54 4S 0.00000 -0.83777 0.00000 0.00000 -0.07313 + 55 5PX -0.02792 0.00000 0.05225 0.05441 0.00000 + 56 5PY 0.00000 -0.04422 0.00000 0.00000 -0.08235 + 57 5PZ 0.00000 -0.03599 0.00000 0.00000 0.02380 + 58 6PX 0.11106 0.00000 0.11758 -0.00751 0.00000 + 59 6PY 0.00000 -0.24271 0.00000 0.00000 -0.05902 + 60 6PZ 0.00000 0.10160 0.00000 0.00000 -0.01790 + 61 7PX 0.58161 0.00000 0.45499 -0.42093 0.00000 + 62 7PY 0.00000 -0.27768 0.00000 0.00000 -0.20770 + 63 7PZ 0.00000 0.37136 0.00000 0.00000 0.28490 + 64 8D 0 0.00000 0.00246 0.00000 0.00000 -0.00776 + 65 8D+1 0.00140 0.00000 0.01672 0.00839 0.00000 + 66 8D-1 0.00000 -0.00434 0.00000 0.00000 0.00757 + 67 8D+2 0.00000 -0.01020 0.00000 0.00000 0.01393 + 68 8D-2 0.00433 0.00000 -0.01205 -0.00910 0.00000 + 69 9D 0 0.00000 0.04990 0.00000 0.00000 0.59795 + 70 9D+1 0.22718 0.00000 -0.53892 -0.44808 0.00000 + 71 9D-1 0.00000 0.30275 0.00000 0.00000 -0.09019 + 72 9D+2 0.00000 0.47104 0.00000 0.00000 -0.34573 + 73 9D-2 0.46688 0.00000 0.46943 -0.11644 0.00000 + 46 47 48 49 50 + (B2)--V (A2)--V (A1)--V (B2)--V (B1)--V + Eigenvalues -- 1.04415 1.07040 1.21894 1.22567 1.27506 + 1 1 S 1S 0.00000 0.00000 -0.03956 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.35967 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.08633 0.00000 0.00000 + 4 4S 0.00000 0.00000 5.36909 0.00000 0.00000 + 5 5S 0.00000 0.00000 1.80612 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.09891 + 7 6PY -0.03456 0.00000 0.00000 -0.06755 0.00000 + 8 6PZ 0.00000 0.00000 0.13744 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.49485 + 10 7PY 0.05003 0.00000 0.00000 0.25960 0.00000 + 11 7PZ 0.00000 0.00000 -0.73560 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.39674 + 13 8PY 0.03791 0.00000 0.00000 3.46398 0.00000 + 14 8PZ 0.00000 0.00000 -1.59718 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.33205 + 16 9PY -0.01455 0.00000 0.00000 0.98370 0.00000 + 17 9PZ 0.00000 0.00000 -0.26410 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.45367 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.64364 + 20 10D-1 -0.34965 0.00000 0.00000 -0.48586 0.00000 + 21 10D+2 0.00000 0.00000 -1.00911 0.00000 0.00000 + 22 10D-2 0.00000 -0.15554 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.13117 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.08127 + 25 11D-1 0.86202 0.00000 0.00000 -1.10969 0.00000 + 26 11D+2 0.00000 0.00000 -0.12056 0.00000 0.00000 + 27 11D-2 0.00000 0.71317 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00089 0.00000 0.05744 0.05485 0.00000 + 29 2S 0.00722 0.00000 -0.11663 -0.08886 0.00000 + 30 3S 0.21000 0.00000 -1.05448 -1.44002 0.00000 + 31 4S 0.14372 0.00000 -2.20710 -2.31957 0.00000 + 32 5PX 0.00000 -0.11356 0.00000 0.00000 -0.37503 + 33 5PY 0.01401 0.00000 0.14845 -0.09802 0.00000 + 34 5PZ -0.02290 0.00000 0.06255 -0.16102 0.00000 + 35 6PX 0.00000 -0.07175 0.00000 0.00000 0.30249 + 36 6PY 0.08744 0.00000 1.02739 1.02368 0.00000 + 37 6PZ -0.13644 0.00000 -0.65477 -0.24374 0.00000 + 38 7PX 0.00000 -0.20369 0.00000 0.00000 -0.44418 + 39 7PY -0.18419 0.00000 0.58292 -0.09786 0.00000 + 40 7PZ -0.19754 0.00000 -0.18618 -0.66686 0.00000 + 41 8D 0 0.00883 0.00000 0.00194 -0.00905 0.00000 + 42 8D+1 0.00000 0.01122 0.00000 0.00000 0.00112 + 43 8D-1 0.00545 0.00000 0.01539 0.00354 0.00000 + 44 8D+2 -0.00187 0.00000 -0.00783 0.00705 0.00000 + 45 8D-2 0.00000 0.00374 0.00000 0.00000 -0.01965 + 46 9D 0 -0.65297 0.00000 0.20210 -0.09618 0.00000 + 47 9D+1 0.00000 -0.66218 0.00000 0.00000 -0.31784 + 48 9D-1 -0.30944 0.00000 -0.11256 0.42118 0.00000 + 49 9D+2 0.03983 0.00000 0.41706 -0.58264 0.00000 + 50 9D-2 0.00000 -0.37732 0.00000 0.00000 0.68749 + 51 3 O 1S 0.00089 0.00000 0.05744 -0.05485 0.00000 + 52 2S -0.00722 0.00000 -0.11663 0.08886 0.00000 + 53 3S -0.21000 0.00000 -1.05448 1.44002 0.00000 + 54 4S -0.14372 0.00000 -2.20710 2.31957 0.00000 + 55 5PX 0.00000 0.11356 0.00000 0.00000 -0.37503 + 56 5PY 0.01401 0.00000 -0.14845 -0.09802 0.00000 + 57 5PZ 0.02290 0.00000 0.06255 0.16102 0.00000 + 58 6PX 0.00000 0.07175 0.00000 0.00000 0.30249 + 59 6PY 0.08744 0.00000 -1.02739 1.02368 0.00000 + 60 6PZ 0.13644 0.00000 -0.65477 0.24374 0.00000 + 61 7PX 0.00000 0.20369 0.00000 0.00000 -0.44418 + 62 7PY -0.18419 0.00000 -0.58292 -0.09786 0.00000 + 63 7PZ 0.19754 0.00000 -0.18618 0.66686 0.00000 + 64 8D 0 -0.00883 0.00000 0.00194 0.00905 0.00000 + 65 8D+1 0.00000 -0.01122 0.00000 0.00000 0.00112 + 66 8D-1 0.00545 0.00000 -0.01539 0.00354 0.00000 + 67 8D+2 0.00187 0.00000 -0.00783 -0.00705 0.00000 + 68 8D-2 0.00000 0.00374 0.00000 0.00000 0.01965 + 69 9D 0 0.65297 0.00000 0.20210 0.09618 0.00000 + 70 9D+1 0.00000 0.66218 0.00000 0.00000 -0.31784 + 71 9D-1 -0.30944 0.00000 0.11256 0.42118 0.00000 + 72 9D+2 -0.03983 0.00000 0.41706 0.58264 0.00000 + 73 9D-2 0.00000 -0.37732 0.00000 0.00000 -0.68749 + 51 52 53 54 55 + (B2)--V (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.29152 1.33628 1.38788 1.53030 1.55050 + 1 1 S 1S 0.00000 0.00000 -0.03301 -0.06999 0.00000 + 2 2S 0.00000 0.00000 -0.28128 -0.38184 0.00000 + 3 3S 0.00000 0.00000 -0.87428 -1.56697 0.00000 + 4 4S 0.00000 0.00000 4.11128 2.82379 0.00000 + 5 5S 0.00000 0.00000 1.86905 2.36061 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.05701 0.00000 0.00000 0.00000 -0.14558 + 8 6PZ 0.00000 0.00000 -0.02557 -0.08401 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY -0.34188 0.00000 0.00000 0.00000 0.90791 + 11 7PZ 0.00000 0.00000 0.08384 0.46985 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 3.66005 0.00000 0.00000 0.00000 -0.26154 + 14 8PZ 0.00000 0.00000 -1.28971 -1.24525 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.20666 0.00000 0.00000 0.00000 -0.44682 + 17 9PZ 0.00000 0.00000 -0.26098 -0.53127 0.00000 + 18 10D 0 0.00000 0.00000 -0.73508 0.15188 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 -0.87953 0.00000 0.00000 0.00000 -0.27067 + 21 10D+2 0.00000 0.00000 -0.77968 0.63512 0.00000 + 22 10D-2 0.00000 0.91419 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.34195 -0.33993 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 -0.95951 0.00000 0.00000 0.00000 0.71263 + 26 11D+2 0.00000 0.00000 -0.23888 -1.15333 0.00000 + 27 11D-2 0.00000 -0.42746 0.00000 0.00000 0.00000 + 28 2 O 1S 0.04376 0.00000 0.03832 -0.00318 0.02162 + 29 2S -0.03395 0.00000 -0.10441 -0.01988 -0.12786 + 30 3S -1.40749 0.00000 -0.76916 -0.45040 0.20874 + 31 4S -2.72778 0.00000 -2.03638 -2.01638 0.02159 + 32 5PX 0.00000 -0.47007 0.00000 0.00000 0.00000 + 33 5PY -0.03668 0.00000 -0.31843 -0.34132 0.49658 + 34 5PZ 0.30339 0.00000 -0.24605 0.49371 0.39475 + 35 6PX 0.00000 0.47449 0.00000 0.00000 0.00000 + 36 6PY 0.91766 0.00000 1.22401 0.38852 -0.36223 + 37 6PZ -0.82913 0.00000 -0.24663 -0.69323 -0.86893 + 38 7PX 0.00000 -0.23027 0.00000 0.00000 0.00000 + 39 7PY 0.79980 0.00000 0.24930 0.12610 0.40980 + 40 7PZ -0.01583 0.00000 -0.27818 0.06023 0.12918 + 41 8D 0 -0.00801 0.00000 0.02370 -0.00867 -0.01328 + 42 8D+1 0.00000 0.01716 0.00000 0.00000 0.00000 + 43 8D-1 0.01807 0.00000 -0.00276 0.02493 -0.01410 + 44 8D+2 0.01764 0.00000 0.01434 0.01010 -0.02863 + 45 8D-2 0.00000 -0.01626 0.00000 0.00000 0.00000 + 46 9D 0 0.45878 0.00000 -0.44376 -0.03654 -0.23457 + 47 9D+1 0.00000 -0.30459 0.00000 0.00000 0.00000 + 48 9D-1 -0.35879 0.00000 0.23032 -0.43318 0.52287 + 49 9D+2 -0.02492 0.00000 -0.17067 -0.27318 0.10259 + 50 9D-2 0.00000 0.52806 0.00000 0.00000 0.00000 + 51 3 O 1S -0.04376 0.00000 0.03832 -0.00318 -0.02162 + 52 2S 0.03395 0.00000 -0.10441 -0.01988 0.12786 + 53 3S 1.40749 0.00000 -0.76916 -0.45040 -0.20874 + 54 4S 2.72778 0.00000 -2.03638 -2.01638 -0.02159 + 55 5PX 0.00000 0.47007 0.00000 0.00000 0.00000 + 56 5PY -0.03668 0.00000 0.31843 0.34132 0.49658 + 57 5PZ -0.30339 0.00000 -0.24605 0.49371 -0.39475 + 58 6PX 0.00000 -0.47449 0.00000 0.00000 0.00000 + 59 6PY 0.91766 0.00000 -1.22401 -0.38852 -0.36223 + 60 6PZ 0.82913 0.00000 -0.24663 -0.69323 0.86893 + 61 7PX 0.00000 0.23027 0.00000 0.00000 0.00000 + 62 7PY 0.79980 0.00000 -0.24930 -0.12610 0.40980 + 63 7PZ 0.01583 0.00000 -0.27818 0.06023 -0.12918 + 64 8D 0 0.00801 0.00000 0.02370 -0.00867 0.01328 + 65 8D+1 0.00000 -0.01716 0.00000 0.00000 0.00000 + 66 8D-1 0.01807 0.00000 0.00276 -0.02493 -0.01410 + 67 8D+2 -0.01764 0.00000 0.01434 0.01010 0.02863 + 68 8D-2 0.00000 -0.01626 0.00000 0.00000 0.00000 + 69 9D 0 -0.45878 0.00000 -0.44376 -0.03654 0.23457 + 70 9D+1 0.00000 0.30459 0.00000 0.00000 0.00000 + 71 9D-1 -0.35879 0.00000 -0.23032 0.43318 0.52287 + 72 9D+2 0.02492 0.00000 -0.17067 -0.27318 -0.10259 + 73 9D-2 0.00000 0.52806 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (B1)--V (A2)--V (B2)--V (A1)--V (B2)--V + Eigenvalues -- 1.60789 1.61013 1.62495 1.74027 1.82439 + 1 1 S 1S 0.00000 0.00000 0.00000 0.08420 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.53888 0.00000 + 3 3S 0.00000 0.00000 0.00000 2.06336 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.82033 0.00000 + 5 5S 0.00000 0.00000 0.00000 1.73052 0.00000 + 6 6PX 0.08882 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.14362 0.00000 -0.17429 + 8 6PZ 0.00000 0.00000 0.00000 0.09488 0.00000 + 9 7PX -0.47195 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 -0.80973 0.00000 1.76756 + 11 7PZ 0.00000 0.00000 0.00000 -0.94373 0.00000 + 12 8PX -1.08405 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 1.31012 0.00000 -1.18725 + 14 8PZ 0.00000 0.00000 0.00000 -0.12089 0.00000 + 15 9PX 0.25289 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.36189 0.00000 0.44856 + 17 9PZ 0.00000 0.00000 0.00000 -0.44493 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 -0.02593 0.00000 + 19 10D+1 0.48711 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 1.16782 0.00000 -0.47151 + 21 10D+2 0.00000 0.00000 0.00000 -0.21177 0.00000 + 22 10D-2 0.00000 -0.86918 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.16546 0.00000 + 24 11D+1 0.44589 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.73053 0.00000 1.15703 + 26 11D+2 0.00000 0.00000 0.00000 0.48109 0.00000 + 27 11D-2 0.00000 -0.74644 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 -0.02275 0.03635 0.02807 + 29 2S 0.00000 0.00000 -0.00845 -0.43389 -0.48050 + 30 3S 0.00000 0.00000 0.03027 0.60991 1.26069 + 31 4S 0.00000 0.00000 -0.89515 -1.88857 -1.45051 + 32 5PX -0.61390 -0.54212 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 -0.37310 -0.34792 -0.40201 + 34 5PZ 0.00000 0.00000 0.46643 0.19476 0.09467 + 35 6PX 1.26095 1.24050 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 -0.12514 1.26958 1.31439 + 37 6PZ 0.00000 0.00000 -0.44244 -0.63443 -0.59231 + 38 7PX -0.13292 -0.02130 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 -0.00039 0.34977 0.22603 + 40 7PZ 0.00000 0.00000 0.03744 -0.06927 -0.25446 + 41 8D 0 0.00000 0.00000 0.01538 -0.00282 -0.00885 + 42 8D+1 -0.00265 -0.01108 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.02412 -0.03037 -0.05220 + 44 8D+2 0.00000 0.00000 0.02080 -0.03350 -0.01386 + 45 8D-2 0.01593 0.01598 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 -0.37727 0.28001 0.07016 + 47 9D+1 0.18294 0.60375 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 -0.11962 0.79725 0.67185 + 49 9D+2 0.00000 0.00000 -0.51507 0.62154 0.92941 + 50 9D-2 -0.69943 -0.57386 0.00000 0.00000 0.00000 + 51 3 O 1S 0.00000 0.00000 0.02275 0.03635 -0.02807 + 52 2S 0.00000 0.00000 0.00845 -0.43389 0.48050 + 53 3S 0.00000 0.00000 -0.03027 0.60991 -1.26069 + 54 4S 0.00000 0.00000 0.89515 -1.88857 1.45051 + 55 5PX -0.61390 0.54212 0.00000 0.00000 0.00000 + 56 5PY 0.00000 0.00000 -0.37310 0.34792 -0.40201 + 57 5PZ 0.00000 0.00000 -0.46643 0.19476 -0.09467 + 58 6PX 1.26095 -1.24050 0.00000 0.00000 0.00000 + 59 6PY 0.00000 0.00000 -0.12514 -1.26958 1.31439 + 60 6PZ 0.00000 0.00000 0.44244 -0.63443 0.59231 + 61 7PX -0.13292 0.02130 0.00000 0.00000 0.00000 + 62 7PY 0.00000 0.00000 -0.00039 -0.34977 0.22603 + 63 7PZ 0.00000 0.00000 -0.03744 -0.06927 0.25446 + 64 8D 0 0.00000 0.00000 -0.01538 -0.00282 0.00885 + 65 8D+1 -0.00265 0.01108 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 0.00000 0.02412 0.03037 -0.05220 + 67 8D+2 0.00000 0.00000 -0.02080 -0.03350 0.01386 + 68 8D-2 -0.01593 0.01598 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.37727 0.28001 -0.07016 + 70 9D+1 0.18294 -0.60375 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 0.00000 -0.11962 -0.79725 0.67185 + 72 9D+2 0.00000 0.00000 0.51507 0.62154 -0.92941 + 73 9D-2 0.69943 -0.57386 0.00000 0.00000 0.00000 + 61 62 63 64 65 + (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 1.88297 2.82241 2.96413 3.54241 3.56224 + 1 1 S 1S 0.02094 0.00000 0.02875 0.00000 0.00548 + 2 2S 0.09459 0.00000 0.02061 0.00000 0.03666 + 3 3S 0.45156 0.00000 0.55597 0.00000 0.13863 + 4 4S 0.17991 0.00000 7.89638 0.00000 0.08360 + 5 5S -0.27297 0.00000 2.46961 0.00000 0.01896 + 6 6PX 0.00000 0.00000 0.00000 0.00219 0.00000 + 7 6PY 0.00000 -0.16041 0.00000 0.00000 0.00000 + 8 6PZ -0.04570 0.00000 0.13369 0.00000 0.01338 + 9 7PX 0.00000 0.00000 0.00000 0.01759 0.00000 + 10 7PY 0.00000 1.72798 0.00000 0.00000 0.00000 + 11 7PZ 0.16463 0.00000 -1.34489 0.00000 -0.07648 + 12 8PX 0.00000 0.00000 0.00000 0.00318 0.00000 + 13 8PY 0.00000 4.79511 0.00000 0.00000 0.00000 + 14 8PZ 1.98386 0.00000 -2.66514 0.00000 0.07695 + 15 9PX 0.00000 0.00000 0.00000 -0.00745 0.00000 + 16 9PY 0.00000 0.30825 0.00000 0.00000 0.00000 + 17 9PZ 0.07873 0.00000 -0.19618 0.00000 0.03232 + 18 10D 0 -0.86303 0.00000 -0.12891 0.00000 0.05788 + 19 10D+1 0.00000 0.00000 0.00000 -0.01093 0.00000 + 20 10D-1 0.00000 -0.70718 0.00000 0.00000 0.00000 + 21 10D+2 -0.69828 0.00000 -0.78465 0.00000 -0.01907 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -1.40945 0.00000 -0.01844 0.00000 -0.14417 + 24 11D+1 0.00000 0.00000 0.00000 0.17565 0.00000 + 25 11D-1 0.00000 -1.45999 0.00000 0.00000 0.00000 + 26 11D+2 -0.78910 0.00000 -0.89197 0.00000 0.18570 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.01025 0.06460 0.07355 0.00000 0.00084 + 29 2S -0.00456 1.62853 1.66447 0.00000 0.02930 + 30 3S -0.26582 -4.38606 -4.31678 0.00000 0.02757 + 31 4S 0.14716 -2.96928 -2.73728 0.00000 -0.07013 + 32 5PX 0.00000 0.00000 0.00000 -0.01132 0.00000 + 33 5PY 0.37068 -0.21912 -0.27112 0.00000 -0.02794 + 34 5PZ 0.43190 0.14335 0.13906 0.00000 0.00279 + 35 6PX 0.00000 0.00000 0.00000 0.04705 0.00000 + 36 6PY -0.84084 2.10708 2.57504 0.00000 0.09616 + 37 6PZ -1.77383 -1.27902 -1.37521 0.00000 -0.03493 + 38 7PX 0.00000 0.00000 0.00000 -0.00827 0.00000 + 39 7PY -0.10642 0.81118 0.60206 0.00000 0.02330 + 40 7PZ -0.20596 -0.38371 -0.32307 0.00000 -0.05547 + 41 8D 0 0.01938 0.01312 -0.04299 0.00000 -0.34619 + 42 8D+1 0.00000 0.00000 0.00000 0.78569 0.00000 + 43 8D-1 -0.03320 -0.13944 -0.15811 0.00000 -0.45146 + 44 8D+2 0.02974 -0.13805 -0.18090 0.00000 0.60722 + 45 8D-2 0.00000 0.00000 0.00000 0.27189 0.00000 + 46 9D 0 -0.83828 0.13864 0.12165 0.00000 0.22146 + 47 9D+1 0.00000 0.00000 0.00000 -0.42412 0.00000 + 48 9D-1 0.72742 0.75140 0.79456 0.00000 0.28530 + 49 9D+2 -0.28109 0.51177 0.79867 0.00000 -0.27710 + 50 9D-2 0.00000 0.00000 0.00000 -0.14441 0.00000 + 51 3 O 1S 0.01025 -0.06460 0.07355 0.00000 0.00084 + 52 2S -0.00456 -1.62853 1.66447 0.00000 0.02930 + 53 3S -0.26582 4.38606 -4.31678 0.00000 0.02757 + 54 4S 0.14716 2.96928 -2.73728 0.00000 -0.07013 + 55 5PX 0.00000 0.00000 0.00000 -0.01132 0.00000 + 56 5PY -0.37068 -0.21912 0.27112 0.00000 0.02794 + 57 5PZ 0.43190 -0.14335 0.13906 0.00000 0.00279 + 58 6PX 0.00000 0.00000 0.00000 0.04705 0.00000 + 59 6PY 0.84084 2.10708 -2.57504 0.00000 -0.09616 + 60 6PZ -1.77383 1.27902 -1.37521 0.00000 -0.03493 + 61 7PX 0.00000 0.00000 0.00000 -0.00827 0.00000 + 62 7PY 0.10642 0.81118 -0.60206 0.00000 -0.02330 + 63 7PZ -0.20596 0.38371 -0.32307 0.00000 -0.05547 + 64 8D 0 0.01938 -0.01312 -0.04299 0.00000 -0.34619 + 65 8D+1 0.00000 0.00000 0.00000 0.78569 0.00000 + 66 8D-1 0.03320 -0.13944 0.15811 0.00000 0.45146 + 67 8D+2 0.02974 0.13805 -0.18090 0.00000 0.60722 + 68 8D-2 0.00000 0.00000 0.00000 -0.27189 0.00000 + 69 9D 0 -0.83828 -0.13864 0.12165 0.00000 0.22146 + 70 9D+1 0.00000 0.00000 0.00000 -0.42412 0.00000 + 71 9D-1 -0.72742 0.75140 -0.79456 0.00000 -0.28530 + 72 9D+2 -0.28109 -0.51177 0.79867 0.00000 -0.27710 + 73 9D-2 0.00000 0.00000 0.00000 0.14441 0.00000 + 66 67 68 69 70 + (A2)--V (B2)--V (B1)--V (A1)--V (A2)--V + Eigenvalues -- 3.58677 3.59448 3.61681 3.63190 3.64379 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00641 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.05089 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.03327 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.68835 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.02099 0.00000 + 6 6PX 0.00000 0.00000 -0.00552 0.00000 0.00000 + 7 6PY 0.00000 -0.00760 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.03357 0.00000 + 9 7PX 0.00000 0.00000 -0.10957 0.00000 0.00000 + 10 7PY 0.00000 0.08842 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 -0.08830 0.00000 + 12 8PX 0.00000 0.00000 -0.68758 0.00000 0.00000 + 13 8PY 0.00000 -0.60441 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.38324 0.00000 + 15 9PX 0.00000 0.00000 -0.16511 0.00000 0.00000 + 16 9PY 0.00000 -0.06317 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.13633 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 -0.03255 0.00000 + 19 10D+1 0.00000 0.00000 -0.00592 0.00000 0.00000 + 20 10D-1 0.00000 -0.02433 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 -0.15461 0.00000 + 22 10D-2 0.01902 0.00000 0.00000 0.00000 -0.01877 + 23 11D 0 0.00000 0.00000 0.00000 -0.49184 0.00000 + 24 11D+1 0.00000 0.00000 0.35652 0.00000 0.00000 + 25 11D-1 0.00000 0.55558 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 -0.47042 0.00000 + 27 11D-2 0.11544 0.00000 0.00000 0.00000 0.51637 + 28 2 O 1S 0.00000 -0.00586 0.00000 0.00938 0.00000 + 29 2S 0.00000 -0.14150 0.00000 0.22416 0.00000 + 30 3S 0.00000 0.56772 0.00000 -0.61845 0.00000 + 31 4S 0.00000 0.23260 0.00000 -0.03847 0.00000 + 32 5PX 0.01216 0.00000 -0.04000 0.00000 0.04650 + 33 5PY 0.00000 0.01216 0.00000 -0.00190 0.00000 + 34 5PZ 0.00000 0.00556 0.00000 0.05973 0.00000 + 35 6PX -0.05904 0.00000 0.25361 0.00000 -0.25138 + 36 6PY 0.00000 -0.12592 0.00000 0.07126 0.00000 + 37 6PZ 0.00000 -0.01971 0.00000 -0.45502 0.00000 + 38 7PX 0.02637 0.00000 0.26340 0.00000 -0.21804 + 39 7PY 0.00000 -0.04637 0.00000 -0.14216 0.00000 + 40 7PZ 0.00000 -0.05160 0.00000 -0.19354 0.00000 + 41 8D 0 0.00000 0.76021 0.00000 0.76768 0.00000 + 42 8D+1 0.57266 0.00000 -0.28518 0.00000 0.62592 + 43 8D-1 0.00000 0.18226 0.00000 -0.10130 0.00000 + 44 8D+2 0.00000 -0.30763 0.00000 0.35781 0.00000 + 45 8D-2 0.61247 0.00000 0.81380 0.00000 -0.59334 + 46 9D 0 0.00000 -0.46472 0.00000 -0.56911 0.00000 + 47 9D+1 -0.33012 0.00000 0.22265 0.00000 -0.45194 + 48 9D-1 0.00000 -0.05685 0.00000 0.20088 0.00000 + 49 9D+2 0.00000 0.20300 0.00000 -0.19383 0.00000 + 50 9D-2 -0.34332 0.00000 -0.62524 0.00000 0.44131 + 51 3 O 1S 0.00000 0.00586 0.00000 0.00938 0.00000 + 52 2S 0.00000 0.14150 0.00000 0.22416 0.00000 + 53 3S 0.00000 -0.56772 0.00000 -0.61845 0.00000 + 54 4S 0.00000 -0.23260 0.00000 -0.03847 0.00000 + 55 5PX -0.01216 0.00000 -0.04000 0.00000 -0.04650 + 56 5PY 0.00000 0.01216 0.00000 0.00190 0.00000 + 57 5PZ 0.00000 -0.00556 0.00000 0.05973 0.00000 + 58 6PX 0.05904 0.00000 0.25361 0.00000 0.25138 + 59 6PY 0.00000 -0.12592 0.00000 -0.07126 0.00000 + 60 6PZ 0.00000 0.01971 0.00000 -0.45502 0.00000 + 61 7PX -0.02637 0.00000 0.26340 0.00000 0.21804 + 62 7PY 0.00000 -0.04637 0.00000 0.14216 0.00000 + 63 7PZ 0.00000 0.05160 0.00000 -0.19354 0.00000 + 64 8D 0 0.00000 -0.76021 0.00000 0.76768 0.00000 + 65 8D+1 -0.57266 0.00000 -0.28518 0.00000 -0.62592 + 66 8D-1 0.00000 0.18226 0.00000 0.10130 0.00000 + 67 8D+2 0.00000 0.30763 0.00000 0.35781 0.00000 + 68 8D-2 0.61247 0.00000 -0.81380 0.00000 -0.59334 + 69 9D 0 0.00000 0.46472 0.00000 -0.56911 0.00000 + 70 9D+1 0.33012 0.00000 0.22265 0.00000 0.45194 + 71 9D-1 0.00000 -0.05685 0.00000 -0.20088 0.00000 + 72 9D+2 0.00000 -0.20300 0.00000 -0.19383 0.00000 + 73 9D-2 -0.34332 0.00000 0.62524 0.00000 0.44131 + 71 72 73 + (B2)--V (A1)--V (B2)--V + Eigenvalues -- 3.69237 3.70670 3.84171 + 1 1 S 1S 0.00000 0.02104 0.00000 + 2 2S 0.00000 -0.16446 0.00000 + 3 3S 0.00000 0.10536 0.00000 + 4 4S 0.00000 2.03579 0.00000 + 5 5S 0.00000 0.49864 0.00000 + 6 6PX 0.00000 0.00000 0.00000 + 7 6PY -0.05727 0.00000 -0.15426 + 8 6PZ 0.00000 0.08913 0.00000 + 9 7PX 0.00000 0.00000 0.00000 + 10 7PY 0.29190 0.00000 0.78431 + 11 7PZ 0.00000 -0.52337 0.00000 + 12 8PX 0.00000 0.00000 0.00000 + 13 8PY -0.40229 0.00000 2.15560 + 14 8PZ 0.00000 -0.99186 0.00000 + 15 9PX 0.00000 0.00000 0.00000 + 16 9PY -0.13769 0.00000 0.24438 + 17 9PZ 0.00000 -0.15709 0.00000 + 18 10D 0 0.00000 -0.12685 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 + 20 10D-1 -0.22210 0.00000 -0.67809 + 21 10D+2 0.00000 -0.53931 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.18214 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 + 25 11D-1 0.00171 0.00000 -0.63550 + 26 11D+2 0.00000 -0.15844 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00496 0.02950 0.03741 + 29 2S 0.09600 0.50527 0.49761 + 30 3S -0.13046 -1.47580 -1.89206 + 31 4S 0.06314 -0.51425 -0.89814 + 32 5PX 0.00000 0.00000 0.00000 + 33 5PY -0.04183 -0.05204 0.04021 + 34 5PZ -0.02990 -0.00401 0.00581 + 35 6PX 0.00000 0.00000 0.00000 + 36 6PY 0.27914 0.84986 0.77527 + 37 6PZ 0.03162 -0.34069 -0.49530 + 38 7PX 0.00000 0.00000 0.00000 + 39 7PY 0.12068 0.03403 0.01529 + 40 7PZ 0.20057 0.11912 -0.14509 + 41 8D 0 -0.33224 -0.13653 0.19467 + 42 8D+1 0.00000 0.00000 0.00000 + 43 8D-1 0.71138 0.71181 0.44465 + 44 8D+2 -0.36919 0.42947 0.73251 + 45 8D-2 0.00000 0.00000 0.00000 + 46 9D 0 0.33881 0.10450 -0.05381 + 47 9D+1 0.00000 0.00000 0.00000 + 48 9D-1 -0.39960 -0.22207 -0.00575 + 49 9D+2 0.42235 -0.02497 -0.34084 + 50 9D-2 0.00000 0.00000 0.00000 + 51 3 O 1S -0.00496 0.02950 -0.03741 + 52 2S -0.09600 0.50527 -0.49761 + 53 3S 0.13046 -1.47580 1.89206 + 54 4S -0.06314 -0.51425 0.89814 + 55 5PX 0.00000 0.00000 0.00000 + 56 5PY -0.04183 0.05204 0.04021 + 57 5PZ 0.02990 -0.00401 -0.00581 + 58 6PX 0.00000 0.00000 0.00000 + 59 6PY 0.27914 -0.84986 0.77527 + 60 6PZ -0.03162 -0.34069 0.49530 + 61 7PX 0.00000 0.00000 0.00000 + 62 7PY 0.12068 -0.03403 0.01529 + 63 7PZ -0.20057 0.11912 0.14509 + 64 8D 0 0.33224 -0.13653 -0.19467 + 65 8D+1 0.00000 0.00000 0.00000 + 66 8D-1 0.71138 -0.71181 0.44465 + 67 8D+2 0.36919 0.42947 -0.73251 + 68 8D-2 0.00000 0.00000 0.00000 + 69 9D 0 -0.33881 0.10450 0.05381 + 70 9D+1 0.00000 0.00000 0.00000 + 71 9D-1 -0.39960 0.22207 -0.00575 + 72 9D+2 -0.42235 -0.02497 0.34084 + 73 9D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08438 + 2 2S -0.31115 1.15078 + 3 3S 0.03361 -0.10856 0.30123 + 4 4S 0.03439 -0.12671 0.21031 0.27423 + 5 5S -0.00009 -0.00121 -0.00363 0.03330 0.01111 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00398 0.01623 -0.02598 -0.08252 -0.01588 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.01101 -0.04592 0.06632 0.20931 0.03981 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.01065 -0.03945 0.07516 0.11028 0.01383 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00083 -0.00306 0.00546 0.00580 0.00089 + 18 10D 0 0.00127 -0.00529 0.00768 0.02073 0.00691 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00127 -0.00660 0.00565 0.04428 0.01346 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00096 -0.00363 0.00735 0.01427 0.00228 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00218 -0.00718 0.01758 0.00986 -0.00085 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180 + 29 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003 + 30 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426 + 31 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY -0.01063 0.03297 -0.07852 0.01115 0.01318 + 34 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY -0.00603 0.01919 -0.04102 0.01654 0.00882 + 37 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00009 -0.00051 -0.00132 -0.00134 -0.00057 + 40 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299 + 41 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 -0.00076 0.00251 -0.00572 -0.00011 0.00137 + 44 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 -0.00080 0.00325 -0.00285 -0.00133 0.00042 + 49 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180 + 52 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003 + 53 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426 + 54 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294 + 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 5PY 0.01063 -0.03297 0.07852 -0.01115 -0.01318 + 57 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770 + 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 6PY 0.00603 -0.01919 0.04102 -0.01654 -0.00882 + 60 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966 + 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 7PY -0.00009 0.00051 0.00132 0.00134 0.00057 + 63 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299 + 64 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00076 -0.00251 0.00572 0.00011 -0.00137 + 67 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00080 -0.00325 0.00285 0.00133 -0.00042 + 72 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.02261 + 7 6PY 0.00000 1.03381 + 8 6PZ 0.00000 0.00000 1.04505 + 9 7PX -0.05621 0.00000 0.00000 0.15075 + 10 7PY 0.00000 -0.08106 0.00000 0.00000 0.20564 + 11 7PZ 0.00000 0.00000 -0.10976 0.00000 0.00000 + 12 8PX -0.03220 0.00000 0.00000 0.07117 0.00000 + 13 8PY 0.00000 -0.01432 0.00000 0.00000 0.03287 + 14 8PZ 0.00000 0.00000 -0.04834 0.00000 0.00000 + 15 9PX 0.00072 0.00000 0.00000 -0.00173 0.00000 + 16 9PY 0.00000 -0.00008 0.00000 0.00000 0.00025 + 17 9PZ 0.00000 0.00000 -0.00134 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.00379 0.00000 0.00000 + 19 10D+1 0.00854 0.00000 0.00000 -0.02065 0.00000 + 20 10D-1 0.00000 0.02358 0.00000 0.00000 -0.05640 + 21 10D+2 0.00000 0.00000 -0.01937 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00636 0.00000 0.00000 + 24 11D+1 -0.00138 0.00000 0.00000 0.00393 0.00000 + 25 11D-1 0.00000 -0.00630 0.00000 0.00000 0.01480 + 26 11D+2 0.00000 0.00000 -0.00080 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00827 -0.00732 0.00000 -0.01261 + 29 2S 0.00000 -0.01649 0.01469 0.00000 0.02449 + 30 3S 0.00000 -0.00557 0.01722 0.00000 -0.00355 + 31 4S 0.00000 0.00962 -0.00128 0.00000 -0.02386 + 32 5PX -0.05389 0.00000 0.00000 0.12235 0.00000 + 33 5PY 0.00000 0.05154 -0.05388 0.00000 -0.12747 + 34 5PZ 0.00000 -0.04547 0.01646 0.00000 0.10255 + 35 6PX -0.03968 0.00000 0.00000 0.08969 0.00000 + 36 6PY 0.00000 0.02528 -0.03631 0.00000 -0.06297 + 37 6PZ 0.00000 -0.02510 0.01225 0.00000 0.05493 + 38 7PX -0.00287 0.00000 0.00000 0.00686 0.00000 + 39 7PY 0.00000 -0.00017 -0.00013 0.00000 -0.00001 + 40 7PZ 0.00000 0.00103 0.00300 0.00000 -0.00302 + 41 8D 0 0.00000 -0.00022 -0.00161 0.00000 0.00035 + 42 8D+1 -0.00141 0.00000 0.00000 0.00342 0.00000 + 43 8D-1 0.00000 0.00273 -0.00113 0.00000 -0.00738 + 44 8D+2 0.00000 0.00160 -0.00259 0.00000 -0.00457 + 45 8D-2 0.00258 0.00000 0.00000 -0.00621 0.00000 + 46 9D 0 0.00000 -0.00156 -0.00265 0.00000 0.00326 + 47 9D+1 -0.00320 0.00000 0.00000 0.00708 0.00000 + 48 9D-1 0.00000 0.00060 0.00053 0.00000 -0.00123 + 49 9D+2 0.00000 -0.00118 -0.00230 0.00000 0.00253 + 50 9D-2 0.00522 0.00000 0.00000 -0.01155 0.00000 + 51 3 O 1S 0.00000 -0.00827 -0.00732 0.00000 0.01261 + 52 2S 0.00000 0.01649 0.01469 0.00000 -0.02449 + 53 3S 0.00000 0.00557 0.01722 0.00000 0.00355 + 54 4S 0.00000 -0.00962 -0.00128 0.00000 0.02386 + 55 5PX -0.05389 0.00000 0.00000 0.12235 0.00000 + 56 5PY 0.00000 0.05154 0.05388 0.00000 -0.12747 + 57 5PZ 0.00000 0.04547 0.01646 0.00000 -0.10255 + 58 6PX -0.03968 0.00000 0.00000 0.08969 0.00000 + 59 6PY 0.00000 0.02528 0.03631 0.00000 -0.06297 + 60 6PZ 0.00000 0.02510 0.01225 0.00000 -0.05493 + 61 7PX -0.00287 0.00000 0.00000 0.00686 0.00000 + 62 7PY 0.00000 -0.00017 0.00013 0.00000 -0.00001 + 63 7PZ 0.00000 -0.00103 0.00300 0.00000 0.00302 + 64 8D 0 0.00000 0.00022 -0.00161 0.00000 -0.00035 + 65 8D+1 -0.00141 0.00000 0.00000 0.00342 0.00000 + 66 8D-1 0.00000 0.00273 0.00113 0.00000 -0.00738 + 67 8D+2 0.00000 -0.00160 -0.00259 0.00000 0.00457 + 68 8D-2 -0.00258 0.00000 0.00000 0.00621 0.00000 + 69 9D 0 0.00000 0.00156 -0.00265 0.00000 -0.00326 + 70 9D+1 -0.00320 0.00000 0.00000 0.00708 0.00000 + 71 9D-1 0.00000 0.00060 -0.00053 0.00000 -0.00123 + 72 9D+2 0.00000 0.00118 -0.00230 0.00000 -0.00253 + 73 9D-2 -0.00522 0.00000 0.00000 0.01155 0.00000 + 11 12 13 14 15 + 11 7PZ 0.27557 + 12 8PX 0.00000 0.03364 + 13 8PY 0.00000 0.00000 0.01155 + 14 8PZ 0.11424 0.00000 0.00000 0.06044 + 15 9PX 0.00000 -0.00082 0.00000 0.00000 0.00002 + 16 9PY 0.00000 0.00000 0.00073 0.00000 0.00000 + 17 9PZ 0.00303 0.00000 0.00000 0.00344 0.00000 + 18 10D 0 0.00887 0.00000 0.00000 0.00879 0.00000 + 19 10D+1 0.00000 -0.00975 0.00000 0.00000 0.00024 + 20 10D-1 0.00000 0.00000 -0.01156 0.00000 0.00000 + 21 10D+2 0.04536 0.00000 0.00000 0.02160 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.01590 0.00000 0.00000 0.00737 0.00000 + 24 11D+1 0.00000 0.00185 0.00000 0.00000 -0.00005 + 25 11D-1 0.00000 0.00000 0.00093 0.00000 0.00000 + 26 11D+2 0.00217 0.00000 0.00000 0.00499 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.01246 0.00000 0.01313 -0.00608 0.00000 + 29 2S -0.02500 0.00000 -0.01853 0.00696 0.00000 + 30 3S -0.03218 0.00000 -0.02951 0.00630 0.00000 + 31 4S 0.00107 0.00000 -0.01081 0.00578 0.00000 + 32 5PX 0.00000 0.05781 0.00000 0.00000 -0.00141 + 33 5PY 0.12446 0.00000 -0.03877 0.03496 0.00000 + 34 5PZ -0.04665 0.00000 0.00896 -0.03409 0.00000 + 35 6PX 0.00000 0.04238 0.00000 0.00000 -0.00103 + 36 6PY 0.08456 0.00000 -0.02147 0.02338 0.00000 + 37 6PZ -0.03557 0.00000 0.00132 -0.02603 0.00000 + 38 7PX 0.00000 0.00324 0.00000 0.00000 -0.00008 + 39 7PY 0.00091 0.00000 -0.00017 -0.00088 0.00000 + 40 7PZ -0.00834 0.00000 -0.00239 -0.00597 0.00000 + 41 8D 0 0.00392 0.00000 -0.00037 0.00089 0.00000 + 42 8D+1 0.00000 0.00161 0.00000 0.00000 -0.00004 + 43 8D-1 0.00313 0.00000 -0.00098 0.00057 0.00000 + 44 8D+2 0.00652 0.00000 -0.00096 0.00145 0.00000 + 45 8D-2 0.00000 -0.00293 0.00000 0.00000 0.00007 + 46 9D 0 0.00569 0.00000 -0.00057 0.00134 0.00000 + 47 9D+1 0.00000 0.00335 0.00000 0.00000 -0.00008 + 48 9D-1 -0.00066 0.00000 0.00047 -0.00054 0.00000 + 49 9D+2 0.00537 0.00000 -0.00023 0.00114 0.00000 + 50 9D-2 0.00000 -0.00546 0.00000 0.00000 0.00013 + 51 3 O 1S 0.01246 0.00000 -0.01313 -0.00608 0.00000 + 52 2S -0.02500 0.00000 0.01853 0.00696 0.00000 + 53 3S -0.03218 0.00000 0.02951 0.00630 0.00000 + 54 4S 0.00107 0.00000 0.01081 0.00578 0.00000 + 55 5PX 0.00000 0.05781 0.00000 0.00000 -0.00141 + 56 5PY -0.12446 0.00000 -0.03877 -0.03496 0.00000 + 57 5PZ -0.04665 0.00000 -0.00896 -0.03409 0.00000 + 58 6PX 0.00000 0.04238 0.00000 0.00000 -0.00103 + 59 6PY -0.08456 0.00000 -0.02147 -0.02338 0.00000 + 60 6PZ -0.03557 0.00000 -0.00132 -0.02603 0.00000 + 61 7PX 0.00000 0.00324 0.00000 0.00000 -0.00008 + 62 7PY -0.00091 0.00000 -0.00017 0.00088 0.00000 + 63 7PZ -0.00834 0.00000 0.00239 -0.00597 0.00000 + 64 8D 0 0.00392 0.00000 0.00037 0.00089 0.00000 + 65 8D+1 0.00000 0.00161 0.00000 0.00000 -0.00004 + 66 8D-1 -0.00313 0.00000 -0.00098 -0.00057 0.00000 + 67 8D+2 0.00652 0.00000 0.00096 0.00145 0.00000 + 68 8D-2 0.00000 0.00293 0.00000 0.00000 -0.00007 + 69 9D 0 0.00569 0.00000 0.00057 0.00134 0.00000 + 70 9D+1 0.00000 0.00335 0.00000 0.00000 -0.00008 + 71 9D-1 0.00066 0.00000 0.00047 0.00054 0.00000 + 72 9D+2 0.00537 0.00000 0.00023 0.00114 0.00000 + 73 9D-2 0.00000 0.00546 0.00000 0.00000 -0.00013 + 16 17 18 19 20 + 16 9PY 0.00009 + 17 9PZ 0.00000 0.00063 + 18 10D 0 0.00000 0.00240 0.01218 + 19 10D+1 0.00000 0.00000 0.00000 0.00283 + 20 10D-1 0.00008 0.00000 0.00000 0.00000 0.02836 + 21 10D+2 0.00000 0.00261 0.01370 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00031 0.00094 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00054 0.00000 + 25 11D-1 -0.00017 0.00000 0.00000 0.00000 -0.00429 + 26 11D+2 0.00000 0.00060 0.00107 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00169 -0.00114 0.00273 0.00000 0.00787 + 29 2S -0.00313 0.00205 -0.00607 0.00000 -0.01618 + 30 3S -0.00394 0.00254 -0.00694 0.00000 -0.00774 + 31 4S -0.00075 0.00096 0.00073 0.00000 0.01081 + 32 5PX 0.00000 0.00000 0.00000 -0.01677 0.00000 + 33 5PY -0.00136 -0.00167 -0.00980 0.00000 0.06544 + 34 5PZ 0.00061 -0.00920 -0.04604 0.00000 0.01125 + 35 6PX 0.00000 0.00000 0.00000 -0.01229 0.00000 + 36 6PY -0.00075 -0.00156 -0.00813 0.00000 0.03836 + 37 6PZ 0.00026 -0.00644 -0.03213 0.00000 0.01627 + 38 7PX 0.00000 0.00000 0.00000 -0.00094 0.00000 + 39 7PY 0.00002 -0.00044 -0.00198 0.00000 0.00103 + 40 7PZ -0.00005 -0.00101 -0.00464 0.00000 0.00613 + 41 8D 0 -0.00001 -0.00020 -0.00101 0.00000 0.00120 + 42 8D+1 0.00000 0.00000 0.00000 -0.00047 0.00000 + 43 8D-1 -0.00001 0.00014 0.00114 0.00000 0.00144 + 44 8D+2 0.00000 -0.00011 -0.00028 0.00000 0.00209 + 45 8D-2 0.00000 0.00000 0.00000 0.00085 0.00000 + 46 9D 0 -0.00001 -0.00025 -0.00121 0.00000 0.00240 + 47 9D+1 0.00000 0.00000 0.00000 -0.00097 0.00000 + 48 9D-1 0.00001 0.00007 0.00063 0.00000 -0.00179 + 49 9D+2 -0.00002 -0.00021 -0.00085 0.00000 0.00093 + 50 9D-2 0.00000 0.00000 0.00000 0.00158 0.00000 + 51 3 O 1S -0.00169 -0.00114 0.00273 0.00000 -0.00787 + 52 2S 0.00313 0.00205 -0.00607 0.00000 0.01618 + 53 3S 0.00394 0.00254 -0.00694 0.00000 0.00774 + 54 4S 0.00075 0.00096 0.00073 0.00000 -0.01081 + 55 5PX 0.00000 0.00000 0.00000 -0.01677 0.00000 + 56 5PY -0.00136 0.00167 0.00980 0.00000 0.06544 + 57 5PZ -0.00061 -0.00920 -0.04604 0.00000 -0.01125 + 58 6PX 0.00000 0.00000 0.00000 -0.01229 0.00000 + 59 6PY -0.00075 0.00156 0.00813 0.00000 0.03836 + 60 6PZ -0.00026 -0.00644 -0.03213 0.00000 -0.01627 + 61 7PX 0.00000 0.00000 0.00000 -0.00094 0.00000 + 62 7PY 0.00002 0.00044 0.00198 0.00000 0.00103 + 63 7PZ 0.00005 -0.00101 -0.00464 0.00000 -0.00613 + 64 8D 0 0.00001 -0.00020 -0.00101 0.00000 -0.00120 + 65 8D+1 0.00000 0.00000 0.00000 -0.00047 0.00000 + 66 8D-1 -0.00001 -0.00014 -0.00114 0.00000 0.00144 + 67 8D+2 0.00000 -0.00011 -0.00028 0.00000 -0.00209 + 68 8D-2 0.00000 0.00000 0.00000 -0.00085 0.00000 + 69 9D 0 0.00001 -0.00025 -0.00121 0.00000 -0.00240 + 70 9D+1 0.00000 0.00000 0.00000 -0.00097 0.00000 + 71 9D-1 0.00001 -0.00007 -0.00063 0.00000 -0.00179 + 72 9D+2 0.00002 -0.00021 -0.00085 0.00000 -0.00093 + 73 9D-2 0.00000 0.00000 0.00000 -0.00158 0.00000 + 21 22 23 24 25 + 21 10D+2 0.02062 + 22 10D-2 0.00000 0.01795 + 23 11D 0 0.00292 0.00000 0.00097 + 24 11D+1 0.00000 0.00000 0.00000 0.00010 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00145 + 26 11D+2 0.00054 0.00000 0.00037 0.00000 0.00000 + 27 11D-2 0.00000 0.00148 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00623 0.00000 0.00066 0.00000 -0.00569 + 29 2S -0.01342 0.00000 -0.00134 0.00000 0.00811 + 30 3S -0.01563 0.00000 -0.00191 0.00000 0.00771 + 31 4S -0.00012 0.00000 0.00019 0.00000 -0.00022 + 32 5PX 0.00000 0.05625 0.00000 0.00319 0.00000 + 33 5PY 0.00914 0.00000 0.00557 0.00000 -0.00656 + 34 5PZ -0.05476 0.00000 -0.00372 0.00000 0.00661 + 35 6PX 0.00000 0.04402 0.00000 0.00233 0.00000 + 36 6PY 0.00455 0.00000 0.00386 0.00000 -0.00306 + 37 6PZ -0.03831 0.00000 -0.00289 0.00000 0.00374 + 38 7PX 0.00000 0.00774 0.00000 0.00018 0.00000 + 39 7PY -0.00183 0.00000 -0.00003 0.00000 -0.00003 + 40 7PZ -0.00573 0.00000 -0.00068 0.00000 -0.00009 + 41 8D 0 -0.00046 0.00000 0.00017 0.00000 0.00005 + 42 8D+1 0.00000 0.00114 0.00000 0.00009 0.00000 + 43 8D-1 0.00186 0.00000 0.00014 0.00000 -0.00054 + 44 8D+2 0.00082 0.00000 0.00029 0.00000 -0.00033 + 45 8D-2 0.00000 -0.00181 0.00000 -0.00016 0.00000 + 46 9D 0 -0.00039 0.00000 0.00025 0.00000 0.00029 + 47 9D+1 0.00000 0.00236 0.00000 0.00018 0.00000 + 48 9D-1 0.00068 0.00000 -0.00005 0.00000 -0.00012 + 49 9D+2 -0.00002 0.00000 0.00024 0.00000 0.00023 + 50 9D-2 0.00000 -0.00403 0.00000 -0.00030 0.00000 + 51 3 O 1S 0.00623 0.00000 0.00066 0.00000 0.00569 + 52 2S -0.01342 0.00000 -0.00134 0.00000 -0.00811 + 53 3S -0.01563 0.00000 -0.00191 0.00000 -0.00771 + 54 4S -0.00012 0.00000 0.00019 0.00000 0.00022 + 55 5PX 0.00000 -0.05625 0.00000 0.00319 0.00000 + 56 5PY -0.00914 0.00000 -0.00557 0.00000 -0.00656 + 57 5PZ -0.05476 0.00000 -0.00372 0.00000 -0.00661 + 58 6PX 0.00000 -0.04402 0.00000 0.00233 0.00000 + 59 6PY -0.00455 0.00000 -0.00386 0.00000 -0.00306 + 60 6PZ -0.03831 0.00000 -0.00289 0.00000 -0.00374 + 61 7PX 0.00000 -0.00774 0.00000 0.00018 0.00000 + 62 7PY 0.00183 0.00000 0.00003 0.00000 -0.00003 + 63 7PZ -0.00573 0.00000 -0.00068 0.00000 0.00009 + 64 8D 0 -0.00046 0.00000 0.00017 0.00000 -0.00005 + 65 8D+1 0.00000 -0.00114 0.00000 0.00009 0.00000 + 66 8D-1 -0.00186 0.00000 -0.00014 0.00000 -0.00054 + 67 8D+2 0.00082 0.00000 0.00029 0.00000 0.00033 + 68 8D-2 0.00000 -0.00181 0.00000 0.00016 0.00000 + 69 9D 0 -0.00039 0.00000 0.00025 0.00000 -0.00029 + 70 9D+1 0.00000 -0.00236 0.00000 0.00018 0.00000 + 71 9D-1 -0.00068 0.00000 0.00005 0.00000 -0.00012 + 72 9D+2 -0.00002 0.00000 0.00024 0.00000 -0.00023 + 73 9D-2 0.00000 -0.00403 0.00000 0.00030 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00135 + 27 11D-2 0.00000 0.00012 + 28 2 O 1S -0.00355 0.00000 1.04584 + 29 2S 0.00476 0.00000 -0.09133 0.22775 + 30 3S 0.00511 0.00000 -0.14271 0.28117 0.35572 + 31 4S 0.00150 0.00000 -0.02532 0.04509 0.06218 + 32 5PX 0.00000 0.00464 0.00000 0.00000 0.00000 + 33 5PY -0.00461 0.00000 -0.01777 0.04141 0.08681 + 34 5PZ -0.00209 0.00000 0.00856 -0.02003 -0.03924 + 35 6PX 0.00000 0.00363 0.00000 0.00000 0.00000 + 36 6PY -0.00300 0.00000 -0.00196 0.01646 0.03920 + 37 6PZ -0.00193 0.00000 0.00049 -0.00742 -0.01447 + 38 7PX 0.00000 0.00064 0.00000 0.00000 0.00000 + 39 7PY -0.00028 0.00000 0.00184 -0.00173 -0.00206 + 40 7PZ -0.00065 0.00000 -0.00092 0.00107 0.00309 + 41 8D 0 -0.00015 0.00000 0.00016 -0.00007 0.00019 + 42 8D+1 0.00000 0.00009 0.00000 0.00000 0.00000 + 43 8D-1 -0.00031 0.00000 0.00095 -0.00178 -0.00066 + 44 8D+2 -0.00036 0.00000 0.00080 -0.00164 -0.00076 + 45 8D-2 0.00000 -0.00015 0.00000 0.00000 0.00000 + 46 9D 0 -0.00022 0.00000 0.00043 -0.00047 -0.00030 + 47 9D+1 0.00000 0.00019 0.00000 0.00000 0.00000 + 48 9D-1 -0.00014 0.00000 0.00095 -0.00013 -0.00027 + 49 9D+2 -0.00026 0.00000 0.00110 -0.00072 -0.00088 + 50 9D-2 0.00000 -0.00033 0.00000 0.00000 0.00000 + 51 3 O 1S -0.00355 0.00000 0.00043 -0.00041 -0.00473 + 52 2S 0.00476 0.00000 -0.00041 0.00060 0.00928 + 53 3S 0.00511 0.00000 -0.00473 0.00928 0.01711 + 54 4S 0.00150 0.00000 -0.00241 0.00503 0.00169 + 55 5PX 0.00000 -0.00464 0.00000 0.00000 0.00000 + 56 5PY 0.00461 0.00000 0.00414 -0.01151 0.00826 + 57 5PZ -0.00209 0.00000 -0.00693 0.01624 0.02119 + 58 6PX 0.00000 -0.00363 0.00000 0.00000 0.00000 + 59 6PY 0.00300 0.00000 -0.00117 -0.00077 0.01176 + 60 6PZ -0.00193 0.00000 -0.00657 0.01477 0.01626 + 61 7PX 0.00000 -0.00064 0.00000 0.00000 0.00000 + 62 7PY 0.00028 0.00000 0.00017 0.00000 0.00037 + 63 7PZ -0.00065 0.00000 -0.00098 0.00232 0.00103 + 64 8D 0 -0.00015 0.00000 -0.00003 0.00028 0.00011 + 65 8D+1 0.00000 -0.00009 0.00000 0.00000 0.00000 + 66 8D-1 0.00031 0.00000 -0.00015 0.00021 0.00085 + 67 8D+2 -0.00036 0.00000 0.00003 0.00011 -0.00049 + 68 8D-2 0.00000 -0.00015 0.00000 0.00000 0.00000 + 69 9D 0 -0.00022 0.00000 0.00019 -0.00016 -0.00044 + 70 9D+1 0.00000 -0.00019 0.00000 0.00000 0.00000 + 71 9D-1 0.00014 0.00000 -0.00047 0.00087 0.00054 + 72 9D+2 -0.00026 0.00000 0.00120 -0.00160 -0.00193 + 73 9D-2 0.00000 -0.00033 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.01677 + 32 5PX 0.00000 0.27567 + 33 5PY 0.04417 0.00000 0.29590 + 34 5PZ -0.00749 0.00000 0.03167 0.36337 + 35 6PX 0.00000 0.21080 0.00000 0.00000 0.16135 + 36 6PY 0.02385 0.00000 0.17897 0.04496 0.00000 + 37 6PZ 0.00059 0.00000 0.04895 0.25365 0.00000 + 38 7PX 0.00000 0.02984 0.00000 0.00000 0.02307 + 39 7PY -0.00021 0.00000 0.00484 0.01079 0.00000 + 40 7PZ 0.00248 0.00000 0.01829 0.03209 0.00000 + 41 8D 0 0.00050 0.00000 0.00683 0.00742 0.00000 + 42 8D+1 0.00000 0.00633 0.00000 0.00000 0.00482 + 43 8D-1 0.00052 0.00000 0.00567 -0.01121 0.00000 + 44 8D+2 0.00073 0.00000 0.01053 -0.00010 0.00000 + 45 8D-2 0.00000 -0.01071 0.00000 0.00000 -0.00813 + 46 9D 0 0.00101 0.00000 0.01156 0.01558 0.00000 + 47 9D+1 0.00000 0.01315 0.00000 0.00000 0.01001 + 48 9D-1 -0.00088 0.00000 -0.00482 -0.00996 0.00000 + 49 9D+2 0.00025 0.00000 0.00722 0.00885 0.00000 + 50 9D-2 0.00000 -0.02199 0.00000 0.00000 -0.01675 + 51 3 O 1S -0.00241 0.00000 -0.00414 -0.00693 0.00000 + 52 2S 0.00503 0.00000 0.01151 0.01624 0.00000 + 53 3S 0.00169 0.00000 -0.00826 0.02119 0.00000 + 54 4S -0.00471 0.00000 -0.03200 -0.00902 0.00000 + 55 5PX 0.00000 -0.07694 0.00000 0.00000 -0.06511 + 56 5PY 0.03200 0.00000 0.05946 0.02586 0.00000 + 57 5PZ -0.00902 0.00000 -0.02586 0.02040 0.00000 + 58 6PX 0.00000 -0.06511 0.00000 0.00000 -0.05455 + 59 6PY 0.02020 0.00000 0.03001 0.02016 0.00000 + 60 6PZ -0.01012 0.00000 -0.03657 0.00750 0.00000 + 61 7PX 0.00000 -0.01870 0.00000 0.00000 -0.01491 + 62 7PY 0.00083 0.00000 -0.00008 -0.00450 0.00000 + 63 7PZ -0.00356 0.00000 -0.01419 0.00283 0.00000 + 64 8D 0 -0.00065 0.00000 0.00040 -0.00081 0.00000 + 65 8D+1 0.00000 -0.00079 0.00000 0.00000 -0.00075 + 66 8D-1 0.00063 0.00000 0.00036 0.00026 0.00000 + 67 8D+2 -0.00103 0.00000 0.00063 -0.00065 0.00000 + 68 8D-2 0.00000 -0.00062 0.00000 0.00000 -0.00074 + 69 9D 0 -0.00136 0.00000 -0.00188 -0.00776 0.00000 + 70 9D+1 0.00000 -0.00165 0.00000 0.00000 -0.00158 + 71 9D-1 -0.00077 0.00000 -0.00478 -0.00424 0.00000 + 72 9D+2 -0.00091 0.00000 0.00132 -0.00357 0.00000 + 73 9D-2 0.00000 -0.00324 0.00000 0.00000 -0.00300 + 36 37 38 39 40 + 36 6PY 0.11128 + 37 6PZ 0.04651 0.18070 + 38 7PX 0.00000 0.00000 0.00365 + 39 7PY 0.00370 0.00776 0.00000 0.00045 + 40 7PZ 0.01257 0.02458 0.00000 0.00115 0.00425 + 41 8D 0 0.00476 0.00559 0.00000 0.00031 0.00087 + 42 8D+1 0.00000 0.00000 0.00065 0.00000 0.00000 + 43 8D-1 0.00258 -0.00717 0.00000 -0.00019 -0.00055 + 44 8D+2 0.00647 0.00073 0.00000 0.00019 0.00047 + 45 8D-2 0.00000 0.00000 -0.00106 0.00000 0.00000 + 46 9D 0 0.00835 0.01171 0.00000 0.00053 0.00174 + 47 9D+1 0.00000 0.00000 0.00134 0.00000 0.00000 + 48 9D-1 -0.00362 -0.00743 0.00000 -0.00027 -0.00108 + 49 9D+2 0.00529 0.00654 0.00000 0.00034 0.00093 + 50 9D-2 0.00000 0.00000 -0.00226 0.00000 0.00000 + 51 3 O 1S 0.00117 -0.00657 0.00000 -0.00017 -0.00098 + 52 2S 0.00077 0.01477 0.00000 0.00000 0.00232 + 53 3S -0.01176 0.01626 0.00000 -0.00037 0.00103 + 54 4S -0.02020 -0.01012 0.00000 -0.00083 -0.00356 + 55 5PX 0.00000 0.00000 -0.01870 0.00000 0.00000 + 56 5PY 0.03001 0.03657 0.00000 -0.00008 0.01419 + 57 5PZ -0.02016 0.00750 0.00000 0.00450 0.00283 + 58 6PX 0.00000 0.00000 -0.01491 0.00000 0.00000 + 59 6PY 0.01459 0.02555 0.00000 -0.00039 0.00878 + 60 6PZ -0.02555 -0.00163 0.00000 0.00276 0.00005 + 61 7PX 0.00000 0.00000 -0.00303 0.00000 0.00000 + 62 7PY -0.00039 -0.00276 0.00000 -0.00029 -0.00031 + 63 7PZ -0.00878 0.00005 0.00000 0.00031 -0.00045 + 64 8D 0 0.00031 -0.00096 0.00000 0.00011 -0.00024 + 65 8D+1 0.00000 0.00000 -0.00033 0.00000 0.00000 + 66 8D-1 -0.00018 0.00033 0.00000 0.00010 0.00026 + 67 8D+2 0.00077 -0.00093 0.00000 0.00006 -0.00037 + 68 8D-2 0.00000 0.00000 -0.00050 0.00000 0.00000 + 69 9D 0 -0.00155 -0.00626 0.00000 0.00000 -0.00101 + 70 9D+1 0.00000 0.00000 -0.00070 0.00000 0.00000 + 71 9D-1 -0.00321 -0.00369 0.00000 -0.00007 -0.00071 + 72 9D+2 0.00073 -0.00286 0.00000 0.00008 -0.00043 + 73 9D-2 0.00000 0.00000 -0.00121 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00031 + 42 8D+1 0.00000 0.00015 + 43 8D-1 -0.00009 0.00000 0.00059 + 44 8D+2 0.00025 0.00000 0.00031 0.00046 + 45 8D-2 0.00000 -0.00026 0.00000 0.00000 0.00044 + 46 9D 0 0.00057 0.00000 -0.00028 0.00039 0.00000 + 47 9D+1 0.00000 0.00031 0.00000 0.00000 -0.00053 + 48 9D-1 -0.00028 0.00000 0.00027 -0.00009 0.00000 + 49 9D+2 0.00037 0.00000 -0.00013 0.00028 0.00000 + 50 9D-2 0.00000 -0.00052 0.00000 0.00000 0.00088 + 51 3 O 1S -0.00003 0.00000 0.00015 0.00003 0.00000 + 52 2S 0.00028 0.00000 -0.00021 0.00011 0.00000 + 53 3S 0.00011 0.00000 -0.00085 -0.00049 0.00000 + 54 4S -0.00065 0.00000 -0.00063 -0.00103 0.00000 + 55 5PX 0.00000 -0.00079 0.00000 0.00000 0.00062 + 56 5PY -0.00040 0.00000 0.00036 -0.00063 0.00000 + 57 5PZ -0.00081 0.00000 -0.00026 -0.00065 0.00000 + 58 6PX 0.00000 -0.00075 0.00000 0.00000 0.00074 + 59 6PY -0.00031 0.00000 -0.00018 -0.00077 0.00000 + 60 6PZ -0.00096 0.00000 -0.00033 -0.00093 0.00000 + 61 7PX 0.00000 -0.00033 0.00000 0.00000 0.00050 + 62 7PY -0.00011 0.00000 0.00010 -0.00006 0.00000 + 63 7PZ -0.00024 0.00000 -0.00026 -0.00037 0.00000 + 64 8D 0 0.00004 0.00000 0.00006 0.00009 0.00000 + 65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00003 + 66 8D-1 -0.00006 0.00000 -0.00001 -0.00006 0.00000 + 67 8D+2 0.00009 0.00000 0.00006 0.00015 0.00000 + 68 8D-2 0.00000 0.00003 0.00000 0.00000 -0.00007 + 69 9D 0 -0.00012 0.00000 0.00027 0.00009 0.00000 + 70 9D+1 0.00000 0.00001 0.00000 0.00000 -0.00005 + 71 9D-1 -0.00017 0.00000 0.00002 -0.00014 0.00000 + 72 9D+2 0.00001 0.00000 0.00021 0.00018 0.00000 + 73 9D-2 0.00000 0.00001 0.00000 0.00000 -0.00007 + 46 47 48 49 50 + 46 9D 0 0.00123 + 47 9D+1 0.00000 0.00064 + 48 9D-1 -0.00065 0.00000 0.00044 + 49 9D+2 0.00074 0.00000 -0.00033 0.00049 + 50 9D-2 0.00000 -0.00107 0.00000 0.00000 0.00179 + 51 3 O 1S 0.00019 0.00000 0.00047 0.00120 0.00000 + 52 2S -0.00016 0.00000 -0.00087 -0.00160 0.00000 + 53 3S -0.00044 0.00000 -0.00054 -0.00193 0.00000 + 54 4S -0.00136 0.00000 0.00077 -0.00091 0.00000 + 55 5PX 0.00000 -0.00165 0.00000 0.00000 0.00324 + 56 5PY 0.00188 0.00000 -0.00478 -0.00132 0.00000 + 57 5PZ -0.00776 0.00000 0.00424 -0.00357 0.00000 + 58 6PX 0.00000 -0.00158 0.00000 0.00000 0.00300 + 59 6PY 0.00155 0.00000 -0.00321 -0.00073 0.00000 + 60 6PZ -0.00626 0.00000 0.00369 -0.00286 0.00000 + 61 7PX 0.00000 -0.00070 0.00000 0.00000 0.00121 + 62 7PY 0.00000 0.00000 -0.00007 -0.00008 0.00000 + 63 7PZ -0.00101 0.00000 0.00071 -0.00043 0.00000 + 64 8D 0 -0.00012 0.00000 0.00017 0.00001 0.00000 + 65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 66 8D-1 -0.00027 0.00000 0.00002 -0.00021 0.00000 + 67 8D+2 0.00009 0.00000 0.00014 0.00018 0.00000 + 68 8D-2 0.00000 0.00005 0.00000 0.00000 -0.00007 + 69 9D 0 -0.00063 0.00000 0.00052 -0.00022 0.00000 + 70 9D+1 0.00000 0.00002 0.00000 0.00000 -0.00001 + 71 9D-1 -0.00052 0.00000 0.00029 -0.00026 0.00000 + 72 9D+2 -0.00022 0.00000 0.00026 -0.00002 0.00000 + 73 9D-2 0.00000 0.00001 0.00000 0.00000 0.00002 + 51 52 53 54 55 + 51 3 O 1S 1.04584 + 52 2S -0.09133 0.22775 + 53 3S -0.14271 0.28117 0.35572 + 54 4S -0.02532 0.04509 0.06218 0.01677 + 55 5PX 0.00000 0.00000 0.00000 0.00000 0.27567 + 56 5PY 0.01777 -0.04141 -0.08681 -0.04417 0.00000 + 57 5PZ 0.00856 -0.02003 -0.03924 -0.00749 0.00000 + 58 6PX 0.00000 0.00000 0.00000 0.00000 0.21080 + 59 6PY 0.00196 -0.01646 -0.03920 -0.02385 0.00000 + 60 6PZ 0.00049 -0.00742 -0.01447 0.00059 0.00000 + 61 7PX 0.00000 0.00000 0.00000 0.00000 0.02984 + 62 7PY -0.00184 0.00173 0.00206 0.00021 0.00000 + 63 7PZ -0.00092 0.00107 0.00309 0.00248 0.00000 + 64 8D 0 0.00016 -0.00007 0.00019 0.00050 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00633 + 66 8D-1 -0.00095 0.00178 0.00066 -0.00052 0.00000 + 67 8D+2 0.00080 -0.00164 -0.00076 0.00073 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.01071 + 69 9D 0 0.00043 -0.00047 -0.00030 0.00101 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.01315 + 71 9D-1 -0.00095 0.00013 0.00027 0.00088 0.00000 + 72 9D+2 0.00110 -0.00072 -0.00088 0.00025 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.02199 + 56 57 58 59 60 + 56 5PY 0.29590 + 57 5PZ -0.03167 0.36337 + 58 6PX 0.00000 0.00000 0.16135 + 59 6PY 0.17897 -0.04496 0.00000 0.11128 + 60 6PZ -0.04895 0.25365 0.00000 -0.04651 0.18070 + 61 7PX 0.00000 0.00000 0.02307 0.00000 0.00000 + 62 7PY 0.00484 -0.01079 0.00000 0.00370 -0.00776 + 63 7PZ -0.01829 0.03209 0.00000 -0.01257 0.02458 + 64 8D 0 -0.00683 0.00742 0.00000 -0.00476 0.00559 + 65 8D+1 0.00000 0.00000 0.00482 0.00000 0.00000 + 66 8D-1 0.00567 0.01121 0.00000 0.00258 0.00717 + 67 8D+2 -0.01053 -0.00010 0.00000 -0.00647 0.00073 + 68 8D-2 0.00000 0.00000 0.00813 0.00000 0.00000 + 69 9D 0 -0.01156 0.01558 0.00000 -0.00835 0.01171 + 70 9D+1 0.00000 0.00000 0.01001 0.00000 0.00000 + 71 9D-1 -0.00482 0.00996 0.00000 -0.00362 0.00743 + 72 9D+2 -0.00722 0.00885 0.00000 -0.00529 0.00654 + 73 9D-2 0.00000 0.00000 0.01675 0.00000 0.00000 + 61 62 63 64 65 + 61 7PX 0.00365 + 62 7PY 0.00000 0.00045 + 63 7PZ 0.00000 -0.00115 0.00425 + 64 8D 0 0.00000 -0.00031 0.00087 0.00031 + 65 8D+1 0.00065 0.00000 0.00000 0.00000 0.00015 + 66 8D-1 0.00000 -0.00019 0.00055 0.00009 0.00000 + 67 8D+2 0.00000 -0.00019 0.00047 0.00025 0.00000 + 68 8D-2 0.00106 0.00000 0.00000 0.00000 0.00026 + 69 9D 0 0.00000 -0.00053 0.00174 0.00057 0.00000 + 70 9D+1 0.00134 0.00000 0.00000 0.00000 0.00031 + 71 9D-1 0.00000 -0.00027 0.00108 0.00028 0.00000 + 72 9D+2 0.00000 -0.00034 0.00093 0.00037 0.00000 + 73 9D-2 0.00226 0.00000 0.00000 0.00000 0.00052 + 66 67 68 69 70 + 66 8D-1 0.00059 + 67 8D+2 -0.00031 0.00046 + 68 8D-2 0.00000 0.00000 0.00044 + 69 9D 0 0.00028 0.00039 0.00000 0.00123 + 70 9D+1 0.00000 0.00000 0.00053 0.00000 0.00064 + 71 9D-1 0.00027 0.00009 0.00000 0.00065 0.00000 + 72 9D+2 0.00013 0.00028 0.00000 0.00074 0.00000 + 73 9D-2 0.00000 0.00000 0.00088 0.00000 0.00107 + 71 72 73 + 71 9D-1 0.00044 + 72 9D+2 0.00033 0.00049 + 73 9D-2 0.00000 0.00000 0.00179 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08438 + 2 2S -0.31115 1.15078 + 3 3S 0.03361 -0.10856 0.30123 + 4 4S 0.03439 -0.12671 0.21031 0.27423 + 5 5S -0.00009 -0.00121 -0.00363 0.03330 0.01111 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00398 0.01623 -0.02598 -0.08252 -0.01588 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.01101 -0.04592 0.06632 0.20931 0.03981 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.01065 -0.03945 0.07516 0.11028 0.01383 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00083 -0.00306 0.00546 0.00580 0.00089 + 18 10D 0 0.00127 -0.00529 0.00768 0.02073 0.00691 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00127 -0.00660 0.00565 0.04428 0.01346 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00096 -0.00363 0.00735 0.01427 0.00228 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00218 -0.00718 0.01758 0.00986 -0.00085 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180 + 29 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003 + 30 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426 + 31 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY -0.01063 0.03297 -0.07852 0.01115 0.01318 + 34 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY -0.00603 0.01919 -0.04102 0.01654 0.00882 + 37 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00009 -0.00051 -0.00132 -0.00134 -0.00057 + 40 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299 + 41 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 -0.00076 0.00251 -0.00572 -0.00011 0.00137 + 44 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 -0.00080 0.00325 -0.00285 -0.00133 0.00042 + 49 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180 + 52 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003 + 53 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426 + 54 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294 + 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 5PY 0.01063 -0.03297 0.07852 -0.01115 -0.01318 + 57 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770 + 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 6PY 0.00603 -0.01919 0.04102 -0.01654 -0.00882 + 60 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966 + 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 7PY -0.00009 0.00051 0.00132 0.00134 0.00057 + 63 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299 + 64 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00076 -0.00251 0.00572 0.00011 -0.00137 + 67 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00080 -0.00325 0.00285 0.00133 -0.00042 + 72 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.02261 + 7 6PY 0.00000 1.03381 + 8 6PZ 0.00000 0.00000 1.04505 + 9 7PX -0.05621 0.00000 0.00000 0.15075 + 10 7PY 0.00000 -0.08106 0.00000 0.00000 0.20564 + 11 7PZ 0.00000 0.00000 -0.10976 0.00000 0.00000 + 12 8PX -0.03220 0.00000 0.00000 0.07117 0.00000 + 13 8PY 0.00000 -0.01432 0.00000 0.00000 0.03287 + 14 8PZ 0.00000 0.00000 -0.04834 0.00000 0.00000 + 15 9PX 0.00072 0.00000 0.00000 -0.00173 0.00000 + 16 9PY 0.00000 -0.00008 0.00000 0.00000 0.00025 + 17 9PZ 0.00000 0.00000 -0.00134 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.00379 0.00000 0.00000 + 19 10D+1 0.00854 0.00000 0.00000 -0.02065 0.00000 + 20 10D-1 0.00000 0.02358 0.00000 0.00000 -0.05640 + 21 10D+2 0.00000 0.00000 -0.01937 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00636 0.00000 0.00000 + 24 11D+1 -0.00138 0.00000 0.00000 0.00393 0.00000 + 25 11D-1 0.00000 -0.00630 0.00000 0.00000 0.01480 + 26 11D+2 0.00000 0.00000 -0.00080 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00827 -0.00732 0.00000 -0.01261 + 29 2S 0.00000 -0.01649 0.01469 0.00000 0.02449 + 30 3S 0.00000 -0.00557 0.01722 0.00000 -0.00355 + 31 4S 0.00000 0.00962 -0.00128 0.00000 -0.02386 + 32 5PX -0.05389 0.00000 0.00000 0.12235 0.00000 + 33 5PY 0.00000 0.05154 -0.05388 0.00000 -0.12747 + 34 5PZ 0.00000 -0.04547 0.01646 0.00000 0.10255 + 35 6PX -0.03968 0.00000 0.00000 0.08969 0.00000 + 36 6PY 0.00000 0.02528 -0.03631 0.00000 -0.06297 + 37 6PZ 0.00000 -0.02510 0.01225 0.00000 0.05493 + 38 7PX -0.00287 0.00000 0.00000 0.00686 0.00000 + 39 7PY 0.00000 -0.00017 -0.00013 0.00000 -0.00001 + 40 7PZ 0.00000 0.00103 0.00300 0.00000 -0.00302 + 41 8D 0 0.00000 -0.00022 -0.00161 0.00000 0.00035 + 42 8D+1 -0.00141 0.00000 0.00000 0.00342 0.00000 + 43 8D-1 0.00000 0.00273 -0.00113 0.00000 -0.00738 + 44 8D+2 0.00000 0.00160 -0.00259 0.00000 -0.00457 + 45 8D-2 0.00258 0.00000 0.00000 -0.00621 0.00000 + 46 9D 0 0.00000 -0.00156 -0.00265 0.00000 0.00326 + 47 9D+1 -0.00320 0.00000 0.00000 0.00708 0.00000 + 48 9D-1 0.00000 0.00060 0.00053 0.00000 -0.00123 + 49 9D+2 0.00000 -0.00118 -0.00230 0.00000 0.00253 + 50 9D-2 0.00522 0.00000 0.00000 -0.01155 0.00000 + 51 3 O 1S 0.00000 -0.00827 -0.00732 0.00000 0.01261 + 52 2S 0.00000 0.01649 0.01469 0.00000 -0.02449 + 53 3S 0.00000 0.00557 0.01722 0.00000 0.00355 + 54 4S 0.00000 -0.00962 -0.00128 0.00000 0.02386 + 55 5PX -0.05389 0.00000 0.00000 0.12235 0.00000 + 56 5PY 0.00000 0.05154 0.05388 0.00000 -0.12747 + 57 5PZ 0.00000 0.04547 0.01646 0.00000 -0.10255 + 58 6PX -0.03968 0.00000 0.00000 0.08969 0.00000 + 59 6PY 0.00000 0.02528 0.03631 0.00000 -0.06297 + 60 6PZ 0.00000 0.02510 0.01225 0.00000 -0.05493 + 61 7PX -0.00287 0.00000 0.00000 0.00686 0.00000 + 62 7PY 0.00000 -0.00017 0.00013 0.00000 -0.00001 + 63 7PZ 0.00000 -0.00103 0.00300 0.00000 0.00302 + 64 8D 0 0.00000 0.00022 -0.00161 0.00000 -0.00035 + 65 8D+1 -0.00141 0.00000 0.00000 0.00342 0.00000 + 66 8D-1 0.00000 0.00273 0.00113 0.00000 -0.00738 + 67 8D+2 0.00000 -0.00160 -0.00259 0.00000 0.00457 + 68 8D-2 -0.00258 0.00000 0.00000 0.00621 0.00000 + 69 9D 0 0.00000 0.00156 -0.00265 0.00000 -0.00326 + 70 9D+1 -0.00320 0.00000 0.00000 0.00708 0.00000 + 71 9D-1 0.00000 0.00060 -0.00053 0.00000 -0.00123 + 72 9D+2 0.00000 0.00118 -0.00230 0.00000 -0.00253 + 73 9D-2 -0.00522 0.00000 0.00000 0.01155 0.00000 + 11 12 13 14 15 + 11 7PZ 0.27557 + 12 8PX 0.00000 0.03364 + 13 8PY 0.00000 0.00000 0.01155 + 14 8PZ 0.11424 0.00000 0.00000 0.06044 + 15 9PX 0.00000 -0.00082 0.00000 0.00000 0.00002 + 16 9PY 0.00000 0.00000 0.00073 0.00000 0.00000 + 17 9PZ 0.00303 0.00000 0.00000 0.00344 0.00000 + 18 10D 0 0.00887 0.00000 0.00000 0.00879 0.00000 + 19 10D+1 0.00000 -0.00975 0.00000 0.00000 0.00024 + 20 10D-1 0.00000 0.00000 -0.01156 0.00000 0.00000 + 21 10D+2 0.04536 0.00000 0.00000 0.02160 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.01590 0.00000 0.00000 0.00737 0.00000 + 24 11D+1 0.00000 0.00185 0.00000 0.00000 -0.00005 + 25 11D-1 0.00000 0.00000 0.00093 0.00000 0.00000 + 26 11D+2 0.00217 0.00000 0.00000 0.00499 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.01246 0.00000 0.01313 -0.00608 0.00000 + 29 2S -0.02500 0.00000 -0.01853 0.00696 0.00000 + 30 3S -0.03218 0.00000 -0.02951 0.00630 0.00000 + 31 4S 0.00107 0.00000 -0.01081 0.00578 0.00000 + 32 5PX 0.00000 0.05781 0.00000 0.00000 -0.00141 + 33 5PY 0.12446 0.00000 -0.03877 0.03496 0.00000 + 34 5PZ -0.04665 0.00000 0.00896 -0.03409 0.00000 + 35 6PX 0.00000 0.04238 0.00000 0.00000 -0.00103 + 36 6PY 0.08456 0.00000 -0.02147 0.02338 0.00000 + 37 6PZ -0.03557 0.00000 0.00132 -0.02603 0.00000 + 38 7PX 0.00000 0.00324 0.00000 0.00000 -0.00008 + 39 7PY 0.00091 0.00000 -0.00017 -0.00088 0.00000 + 40 7PZ -0.00834 0.00000 -0.00239 -0.00597 0.00000 + 41 8D 0 0.00392 0.00000 -0.00037 0.00089 0.00000 + 42 8D+1 0.00000 0.00161 0.00000 0.00000 -0.00004 + 43 8D-1 0.00313 0.00000 -0.00098 0.00057 0.00000 + 44 8D+2 0.00652 0.00000 -0.00096 0.00145 0.00000 + 45 8D-2 0.00000 -0.00293 0.00000 0.00000 0.00007 + 46 9D 0 0.00569 0.00000 -0.00057 0.00134 0.00000 + 47 9D+1 0.00000 0.00335 0.00000 0.00000 -0.00008 + 48 9D-1 -0.00066 0.00000 0.00047 -0.00054 0.00000 + 49 9D+2 0.00537 0.00000 -0.00023 0.00114 0.00000 + 50 9D-2 0.00000 -0.00546 0.00000 0.00000 0.00013 + 51 3 O 1S 0.01246 0.00000 -0.01313 -0.00608 0.00000 + 52 2S -0.02500 0.00000 0.01853 0.00696 0.00000 + 53 3S -0.03218 0.00000 0.02951 0.00630 0.00000 + 54 4S 0.00107 0.00000 0.01081 0.00578 0.00000 + 55 5PX 0.00000 0.05781 0.00000 0.00000 -0.00141 + 56 5PY -0.12446 0.00000 -0.03877 -0.03496 0.00000 + 57 5PZ -0.04665 0.00000 -0.00896 -0.03409 0.00000 + 58 6PX 0.00000 0.04238 0.00000 0.00000 -0.00103 + 59 6PY -0.08456 0.00000 -0.02147 -0.02338 0.00000 + 60 6PZ -0.03557 0.00000 -0.00132 -0.02603 0.00000 + 61 7PX 0.00000 0.00324 0.00000 0.00000 -0.00008 + 62 7PY -0.00091 0.00000 -0.00017 0.00088 0.00000 + 63 7PZ -0.00834 0.00000 0.00239 -0.00597 0.00000 + 64 8D 0 0.00392 0.00000 0.00037 0.00089 0.00000 + 65 8D+1 0.00000 0.00161 0.00000 0.00000 -0.00004 + 66 8D-1 -0.00313 0.00000 -0.00098 -0.00057 0.00000 + 67 8D+2 0.00652 0.00000 0.00096 0.00145 0.00000 + 68 8D-2 0.00000 0.00293 0.00000 0.00000 -0.00007 + 69 9D 0 0.00569 0.00000 0.00057 0.00134 0.00000 + 70 9D+1 0.00000 0.00335 0.00000 0.00000 -0.00008 + 71 9D-1 0.00066 0.00000 0.00047 0.00054 0.00000 + 72 9D+2 0.00537 0.00000 0.00023 0.00114 0.00000 + 73 9D-2 0.00000 0.00546 0.00000 0.00000 -0.00013 + 16 17 18 19 20 + 16 9PY 0.00009 + 17 9PZ 0.00000 0.00063 + 18 10D 0 0.00000 0.00240 0.01218 + 19 10D+1 0.00000 0.00000 0.00000 0.00283 + 20 10D-1 0.00008 0.00000 0.00000 0.00000 0.02836 + 21 10D+2 0.00000 0.00261 0.01370 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00031 0.00094 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00054 0.00000 + 25 11D-1 -0.00017 0.00000 0.00000 0.00000 -0.00429 + 26 11D+2 0.00000 0.00060 0.00107 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00169 -0.00114 0.00273 0.00000 0.00787 + 29 2S -0.00313 0.00205 -0.00607 0.00000 -0.01618 + 30 3S -0.00394 0.00254 -0.00694 0.00000 -0.00774 + 31 4S -0.00075 0.00096 0.00073 0.00000 0.01081 + 32 5PX 0.00000 0.00000 0.00000 -0.01677 0.00000 + 33 5PY -0.00136 -0.00167 -0.00980 0.00000 0.06544 + 34 5PZ 0.00061 -0.00920 -0.04604 0.00000 0.01125 + 35 6PX 0.00000 0.00000 0.00000 -0.01229 0.00000 + 36 6PY -0.00075 -0.00156 -0.00813 0.00000 0.03836 + 37 6PZ 0.00026 -0.00644 -0.03213 0.00000 0.01627 + 38 7PX 0.00000 0.00000 0.00000 -0.00094 0.00000 + 39 7PY 0.00002 -0.00044 -0.00198 0.00000 0.00103 + 40 7PZ -0.00005 -0.00101 -0.00464 0.00000 0.00613 + 41 8D 0 -0.00001 -0.00020 -0.00101 0.00000 0.00120 + 42 8D+1 0.00000 0.00000 0.00000 -0.00047 0.00000 + 43 8D-1 -0.00001 0.00014 0.00114 0.00000 0.00144 + 44 8D+2 0.00000 -0.00011 -0.00028 0.00000 0.00209 + 45 8D-2 0.00000 0.00000 0.00000 0.00085 0.00000 + 46 9D 0 -0.00001 -0.00025 -0.00121 0.00000 0.00240 + 47 9D+1 0.00000 0.00000 0.00000 -0.00097 0.00000 + 48 9D-1 0.00001 0.00007 0.00063 0.00000 -0.00179 + 49 9D+2 -0.00002 -0.00021 -0.00085 0.00000 0.00093 + 50 9D-2 0.00000 0.00000 0.00000 0.00158 0.00000 + 51 3 O 1S -0.00169 -0.00114 0.00273 0.00000 -0.00787 + 52 2S 0.00313 0.00205 -0.00607 0.00000 0.01618 + 53 3S 0.00394 0.00254 -0.00694 0.00000 0.00774 + 54 4S 0.00075 0.00096 0.00073 0.00000 -0.01081 + 55 5PX 0.00000 0.00000 0.00000 -0.01677 0.00000 + 56 5PY -0.00136 0.00167 0.00980 0.00000 0.06544 + 57 5PZ -0.00061 -0.00920 -0.04604 0.00000 -0.01125 + 58 6PX 0.00000 0.00000 0.00000 -0.01229 0.00000 + 59 6PY -0.00075 0.00156 0.00813 0.00000 0.03836 + 60 6PZ -0.00026 -0.00644 -0.03213 0.00000 -0.01627 + 61 7PX 0.00000 0.00000 0.00000 -0.00094 0.00000 + 62 7PY 0.00002 0.00044 0.00198 0.00000 0.00103 + 63 7PZ 0.00005 -0.00101 -0.00464 0.00000 -0.00613 + 64 8D 0 0.00001 -0.00020 -0.00101 0.00000 -0.00120 + 65 8D+1 0.00000 0.00000 0.00000 -0.00047 0.00000 + 66 8D-1 -0.00001 -0.00014 -0.00114 0.00000 0.00144 + 67 8D+2 0.00000 -0.00011 -0.00028 0.00000 -0.00209 + 68 8D-2 0.00000 0.00000 0.00000 -0.00085 0.00000 + 69 9D 0 0.00001 -0.00025 -0.00121 0.00000 -0.00240 + 70 9D+1 0.00000 0.00000 0.00000 -0.00097 0.00000 + 71 9D-1 0.00001 -0.00007 -0.00063 0.00000 -0.00179 + 72 9D+2 0.00002 -0.00021 -0.00085 0.00000 -0.00093 + 73 9D-2 0.00000 0.00000 0.00000 -0.00158 0.00000 + 21 22 23 24 25 + 21 10D+2 0.02062 + 22 10D-2 0.00000 0.01795 + 23 11D 0 0.00292 0.00000 0.00097 + 24 11D+1 0.00000 0.00000 0.00000 0.00010 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00145 + 26 11D+2 0.00054 0.00000 0.00037 0.00000 0.00000 + 27 11D-2 0.00000 0.00148 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00623 0.00000 0.00066 0.00000 -0.00569 + 29 2S -0.01342 0.00000 -0.00134 0.00000 0.00811 + 30 3S -0.01563 0.00000 -0.00191 0.00000 0.00771 + 31 4S -0.00012 0.00000 0.00019 0.00000 -0.00022 + 32 5PX 0.00000 0.05625 0.00000 0.00319 0.00000 + 33 5PY 0.00914 0.00000 0.00557 0.00000 -0.00656 + 34 5PZ -0.05476 0.00000 -0.00372 0.00000 0.00661 + 35 6PX 0.00000 0.04402 0.00000 0.00233 0.00000 + 36 6PY 0.00455 0.00000 0.00386 0.00000 -0.00306 + 37 6PZ -0.03831 0.00000 -0.00289 0.00000 0.00374 + 38 7PX 0.00000 0.00774 0.00000 0.00018 0.00000 + 39 7PY -0.00183 0.00000 -0.00003 0.00000 -0.00003 + 40 7PZ -0.00573 0.00000 -0.00068 0.00000 -0.00009 + 41 8D 0 -0.00046 0.00000 0.00017 0.00000 0.00005 + 42 8D+1 0.00000 0.00114 0.00000 0.00009 0.00000 + 43 8D-1 0.00186 0.00000 0.00014 0.00000 -0.00054 + 44 8D+2 0.00082 0.00000 0.00029 0.00000 -0.00033 + 45 8D-2 0.00000 -0.00181 0.00000 -0.00016 0.00000 + 46 9D 0 -0.00039 0.00000 0.00025 0.00000 0.00029 + 47 9D+1 0.00000 0.00236 0.00000 0.00018 0.00000 + 48 9D-1 0.00068 0.00000 -0.00005 0.00000 -0.00012 + 49 9D+2 -0.00002 0.00000 0.00024 0.00000 0.00023 + 50 9D-2 0.00000 -0.00403 0.00000 -0.00030 0.00000 + 51 3 O 1S 0.00623 0.00000 0.00066 0.00000 0.00569 + 52 2S -0.01342 0.00000 -0.00134 0.00000 -0.00811 + 53 3S -0.01563 0.00000 -0.00191 0.00000 -0.00771 + 54 4S -0.00012 0.00000 0.00019 0.00000 0.00022 + 55 5PX 0.00000 -0.05625 0.00000 0.00319 0.00000 + 56 5PY -0.00914 0.00000 -0.00557 0.00000 -0.00656 + 57 5PZ -0.05476 0.00000 -0.00372 0.00000 -0.00661 + 58 6PX 0.00000 -0.04402 0.00000 0.00233 0.00000 + 59 6PY -0.00455 0.00000 -0.00386 0.00000 -0.00306 + 60 6PZ -0.03831 0.00000 -0.00289 0.00000 -0.00374 + 61 7PX 0.00000 -0.00774 0.00000 0.00018 0.00000 + 62 7PY 0.00183 0.00000 0.00003 0.00000 -0.00003 + 63 7PZ -0.00573 0.00000 -0.00068 0.00000 0.00009 + 64 8D 0 -0.00046 0.00000 0.00017 0.00000 -0.00005 + 65 8D+1 0.00000 -0.00114 0.00000 0.00009 0.00000 + 66 8D-1 -0.00186 0.00000 -0.00014 0.00000 -0.00054 + 67 8D+2 0.00082 0.00000 0.00029 0.00000 0.00033 + 68 8D-2 0.00000 -0.00181 0.00000 0.00016 0.00000 + 69 9D 0 -0.00039 0.00000 0.00025 0.00000 -0.00029 + 70 9D+1 0.00000 -0.00236 0.00000 0.00018 0.00000 + 71 9D-1 -0.00068 0.00000 0.00005 0.00000 -0.00012 + 72 9D+2 -0.00002 0.00000 0.00024 0.00000 -0.00023 + 73 9D-2 0.00000 -0.00403 0.00000 0.00030 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00135 + 27 11D-2 0.00000 0.00012 + 28 2 O 1S -0.00355 0.00000 1.04584 + 29 2S 0.00476 0.00000 -0.09133 0.22775 + 30 3S 0.00511 0.00000 -0.14271 0.28117 0.35572 + 31 4S 0.00150 0.00000 -0.02532 0.04509 0.06218 + 32 5PX 0.00000 0.00464 0.00000 0.00000 0.00000 + 33 5PY -0.00461 0.00000 -0.01777 0.04141 0.08681 + 34 5PZ -0.00209 0.00000 0.00856 -0.02003 -0.03924 + 35 6PX 0.00000 0.00363 0.00000 0.00000 0.00000 + 36 6PY -0.00300 0.00000 -0.00196 0.01646 0.03920 + 37 6PZ -0.00193 0.00000 0.00049 -0.00742 -0.01447 + 38 7PX 0.00000 0.00064 0.00000 0.00000 0.00000 + 39 7PY -0.00028 0.00000 0.00184 -0.00173 -0.00206 + 40 7PZ -0.00065 0.00000 -0.00092 0.00107 0.00309 + 41 8D 0 -0.00015 0.00000 0.00016 -0.00007 0.00019 + 42 8D+1 0.00000 0.00009 0.00000 0.00000 0.00000 + 43 8D-1 -0.00031 0.00000 0.00095 -0.00178 -0.00066 + 44 8D+2 -0.00036 0.00000 0.00080 -0.00164 -0.00076 + 45 8D-2 0.00000 -0.00015 0.00000 0.00000 0.00000 + 46 9D 0 -0.00022 0.00000 0.00043 -0.00047 -0.00030 + 47 9D+1 0.00000 0.00019 0.00000 0.00000 0.00000 + 48 9D-1 -0.00014 0.00000 0.00095 -0.00013 -0.00027 + 49 9D+2 -0.00026 0.00000 0.00110 -0.00072 -0.00088 + 50 9D-2 0.00000 -0.00033 0.00000 0.00000 0.00000 + 51 3 O 1S -0.00355 0.00000 0.00043 -0.00041 -0.00473 + 52 2S 0.00476 0.00000 -0.00041 0.00060 0.00928 + 53 3S 0.00511 0.00000 -0.00473 0.00928 0.01711 + 54 4S 0.00150 0.00000 -0.00241 0.00503 0.00169 + 55 5PX 0.00000 -0.00464 0.00000 0.00000 0.00000 + 56 5PY 0.00461 0.00000 0.00414 -0.01151 0.00826 + 57 5PZ -0.00209 0.00000 -0.00693 0.01624 0.02119 + 58 6PX 0.00000 -0.00363 0.00000 0.00000 0.00000 + 59 6PY 0.00300 0.00000 -0.00117 -0.00077 0.01176 + 60 6PZ -0.00193 0.00000 -0.00657 0.01477 0.01626 + 61 7PX 0.00000 -0.00064 0.00000 0.00000 0.00000 + 62 7PY 0.00028 0.00000 0.00017 0.00000 0.00037 + 63 7PZ -0.00065 0.00000 -0.00098 0.00232 0.00103 + 64 8D 0 -0.00015 0.00000 -0.00003 0.00028 0.00011 + 65 8D+1 0.00000 -0.00009 0.00000 0.00000 0.00000 + 66 8D-1 0.00031 0.00000 -0.00015 0.00021 0.00085 + 67 8D+2 -0.00036 0.00000 0.00003 0.00011 -0.00049 + 68 8D-2 0.00000 -0.00015 0.00000 0.00000 0.00000 + 69 9D 0 -0.00022 0.00000 0.00019 -0.00016 -0.00044 + 70 9D+1 0.00000 -0.00019 0.00000 0.00000 0.00000 + 71 9D-1 0.00014 0.00000 -0.00047 0.00087 0.00054 + 72 9D+2 -0.00026 0.00000 0.00120 -0.00160 -0.00193 + 73 9D-2 0.00000 -0.00033 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.01677 + 32 5PX 0.00000 0.27567 + 33 5PY 0.04417 0.00000 0.29590 + 34 5PZ -0.00749 0.00000 0.03167 0.36337 + 35 6PX 0.00000 0.21080 0.00000 0.00000 0.16135 + 36 6PY 0.02385 0.00000 0.17897 0.04496 0.00000 + 37 6PZ 0.00059 0.00000 0.04895 0.25365 0.00000 + 38 7PX 0.00000 0.02984 0.00000 0.00000 0.02307 + 39 7PY -0.00021 0.00000 0.00484 0.01079 0.00000 + 40 7PZ 0.00248 0.00000 0.01829 0.03209 0.00000 + 41 8D 0 0.00050 0.00000 0.00683 0.00742 0.00000 + 42 8D+1 0.00000 0.00633 0.00000 0.00000 0.00482 + 43 8D-1 0.00052 0.00000 0.00567 -0.01121 0.00000 + 44 8D+2 0.00073 0.00000 0.01053 -0.00010 0.00000 + 45 8D-2 0.00000 -0.01071 0.00000 0.00000 -0.00813 + 46 9D 0 0.00101 0.00000 0.01156 0.01558 0.00000 + 47 9D+1 0.00000 0.01315 0.00000 0.00000 0.01001 + 48 9D-1 -0.00088 0.00000 -0.00482 -0.00996 0.00000 + 49 9D+2 0.00025 0.00000 0.00722 0.00885 0.00000 + 50 9D-2 0.00000 -0.02199 0.00000 0.00000 -0.01675 + 51 3 O 1S -0.00241 0.00000 -0.00414 -0.00693 0.00000 + 52 2S 0.00503 0.00000 0.01151 0.01624 0.00000 + 53 3S 0.00169 0.00000 -0.00826 0.02119 0.00000 + 54 4S -0.00471 0.00000 -0.03200 -0.00902 0.00000 + 55 5PX 0.00000 -0.07694 0.00000 0.00000 -0.06511 + 56 5PY 0.03200 0.00000 0.05946 0.02586 0.00000 + 57 5PZ -0.00902 0.00000 -0.02586 0.02040 0.00000 + 58 6PX 0.00000 -0.06511 0.00000 0.00000 -0.05455 + 59 6PY 0.02020 0.00000 0.03001 0.02016 0.00000 + 60 6PZ -0.01012 0.00000 -0.03657 0.00750 0.00000 + 61 7PX 0.00000 -0.01870 0.00000 0.00000 -0.01491 + 62 7PY 0.00083 0.00000 -0.00008 -0.00450 0.00000 + 63 7PZ -0.00356 0.00000 -0.01419 0.00283 0.00000 + 64 8D 0 -0.00065 0.00000 0.00040 -0.00081 0.00000 + 65 8D+1 0.00000 -0.00079 0.00000 0.00000 -0.00075 + 66 8D-1 0.00063 0.00000 0.00036 0.00026 0.00000 + 67 8D+2 -0.00103 0.00000 0.00063 -0.00065 0.00000 + 68 8D-2 0.00000 -0.00062 0.00000 0.00000 -0.00074 + 69 9D 0 -0.00136 0.00000 -0.00188 -0.00776 0.00000 + 70 9D+1 0.00000 -0.00165 0.00000 0.00000 -0.00158 + 71 9D-1 -0.00077 0.00000 -0.00478 -0.00424 0.00000 + 72 9D+2 -0.00091 0.00000 0.00132 -0.00357 0.00000 + 73 9D-2 0.00000 -0.00324 0.00000 0.00000 -0.00300 + 36 37 38 39 40 + 36 6PY 0.11128 + 37 6PZ 0.04651 0.18070 + 38 7PX 0.00000 0.00000 0.00365 + 39 7PY 0.00370 0.00776 0.00000 0.00045 + 40 7PZ 0.01257 0.02458 0.00000 0.00115 0.00425 + 41 8D 0 0.00476 0.00559 0.00000 0.00031 0.00087 + 42 8D+1 0.00000 0.00000 0.00065 0.00000 0.00000 + 43 8D-1 0.00258 -0.00717 0.00000 -0.00019 -0.00055 + 44 8D+2 0.00647 0.00073 0.00000 0.00019 0.00047 + 45 8D-2 0.00000 0.00000 -0.00106 0.00000 0.00000 + 46 9D 0 0.00835 0.01171 0.00000 0.00053 0.00174 + 47 9D+1 0.00000 0.00000 0.00134 0.00000 0.00000 + 48 9D-1 -0.00362 -0.00743 0.00000 -0.00027 -0.00108 + 49 9D+2 0.00529 0.00654 0.00000 0.00034 0.00093 + 50 9D-2 0.00000 0.00000 -0.00226 0.00000 0.00000 + 51 3 O 1S 0.00117 -0.00657 0.00000 -0.00017 -0.00098 + 52 2S 0.00077 0.01477 0.00000 0.00000 0.00232 + 53 3S -0.01176 0.01626 0.00000 -0.00037 0.00103 + 54 4S -0.02020 -0.01012 0.00000 -0.00083 -0.00356 + 55 5PX 0.00000 0.00000 -0.01870 0.00000 0.00000 + 56 5PY 0.03001 0.03657 0.00000 -0.00008 0.01419 + 57 5PZ -0.02016 0.00750 0.00000 0.00450 0.00283 + 58 6PX 0.00000 0.00000 -0.01491 0.00000 0.00000 + 59 6PY 0.01459 0.02555 0.00000 -0.00039 0.00878 + 60 6PZ -0.02555 -0.00163 0.00000 0.00276 0.00005 + 61 7PX 0.00000 0.00000 -0.00303 0.00000 0.00000 + 62 7PY -0.00039 -0.00276 0.00000 -0.00029 -0.00031 + 63 7PZ -0.00878 0.00005 0.00000 0.00031 -0.00045 + 64 8D 0 0.00031 -0.00096 0.00000 0.00011 -0.00024 + 65 8D+1 0.00000 0.00000 -0.00033 0.00000 0.00000 + 66 8D-1 -0.00018 0.00033 0.00000 0.00010 0.00026 + 67 8D+2 0.00077 -0.00093 0.00000 0.00006 -0.00037 + 68 8D-2 0.00000 0.00000 -0.00050 0.00000 0.00000 + 69 9D 0 -0.00155 -0.00626 0.00000 0.00000 -0.00101 + 70 9D+1 0.00000 0.00000 -0.00070 0.00000 0.00000 + 71 9D-1 -0.00321 -0.00369 0.00000 -0.00007 -0.00071 + 72 9D+2 0.00073 -0.00286 0.00000 0.00008 -0.00043 + 73 9D-2 0.00000 0.00000 -0.00121 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00031 + 42 8D+1 0.00000 0.00015 + 43 8D-1 -0.00009 0.00000 0.00059 + 44 8D+2 0.00025 0.00000 0.00031 0.00046 + 45 8D-2 0.00000 -0.00026 0.00000 0.00000 0.00044 + 46 9D 0 0.00057 0.00000 -0.00028 0.00039 0.00000 + 47 9D+1 0.00000 0.00031 0.00000 0.00000 -0.00053 + 48 9D-1 -0.00028 0.00000 0.00027 -0.00009 0.00000 + 49 9D+2 0.00037 0.00000 -0.00013 0.00028 0.00000 + 50 9D-2 0.00000 -0.00052 0.00000 0.00000 0.00088 + 51 3 O 1S -0.00003 0.00000 0.00015 0.00003 0.00000 + 52 2S 0.00028 0.00000 -0.00021 0.00011 0.00000 + 53 3S 0.00011 0.00000 -0.00085 -0.00049 0.00000 + 54 4S -0.00065 0.00000 -0.00063 -0.00103 0.00000 + 55 5PX 0.00000 -0.00079 0.00000 0.00000 0.00062 + 56 5PY -0.00040 0.00000 0.00036 -0.00063 0.00000 + 57 5PZ -0.00081 0.00000 -0.00026 -0.00065 0.00000 + 58 6PX 0.00000 -0.00075 0.00000 0.00000 0.00074 + 59 6PY -0.00031 0.00000 -0.00018 -0.00077 0.00000 + 60 6PZ -0.00096 0.00000 -0.00033 -0.00093 0.00000 + 61 7PX 0.00000 -0.00033 0.00000 0.00000 0.00050 + 62 7PY -0.00011 0.00000 0.00010 -0.00006 0.00000 + 63 7PZ -0.00024 0.00000 -0.00026 -0.00037 0.00000 + 64 8D 0 0.00004 0.00000 0.00006 0.00009 0.00000 + 65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00003 + 66 8D-1 -0.00006 0.00000 -0.00001 -0.00006 0.00000 + 67 8D+2 0.00009 0.00000 0.00006 0.00015 0.00000 + 68 8D-2 0.00000 0.00003 0.00000 0.00000 -0.00007 + 69 9D 0 -0.00012 0.00000 0.00027 0.00009 0.00000 + 70 9D+1 0.00000 0.00001 0.00000 0.00000 -0.00005 + 71 9D-1 -0.00017 0.00000 0.00002 -0.00014 0.00000 + 72 9D+2 0.00001 0.00000 0.00021 0.00018 0.00000 + 73 9D-2 0.00000 0.00001 0.00000 0.00000 -0.00007 + 46 47 48 49 50 + 46 9D 0 0.00123 + 47 9D+1 0.00000 0.00064 + 48 9D-1 -0.00065 0.00000 0.00044 + 49 9D+2 0.00074 0.00000 -0.00033 0.00049 + 50 9D-2 0.00000 -0.00107 0.00000 0.00000 0.00179 + 51 3 O 1S 0.00019 0.00000 0.00047 0.00120 0.00000 + 52 2S -0.00016 0.00000 -0.00087 -0.00160 0.00000 + 53 3S -0.00044 0.00000 -0.00054 -0.00193 0.00000 + 54 4S -0.00136 0.00000 0.00077 -0.00091 0.00000 + 55 5PX 0.00000 -0.00165 0.00000 0.00000 0.00324 + 56 5PY 0.00188 0.00000 -0.00478 -0.00132 0.00000 + 57 5PZ -0.00776 0.00000 0.00424 -0.00357 0.00000 + 58 6PX 0.00000 -0.00158 0.00000 0.00000 0.00300 + 59 6PY 0.00155 0.00000 -0.00321 -0.00073 0.00000 + 60 6PZ -0.00626 0.00000 0.00369 -0.00286 0.00000 + 61 7PX 0.00000 -0.00070 0.00000 0.00000 0.00121 + 62 7PY 0.00000 0.00000 -0.00007 -0.00008 0.00000 + 63 7PZ -0.00101 0.00000 0.00071 -0.00043 0.00000 + 64 8D 0 -0.00012 0.00000 0.00017 0.00001 0.00000 + 65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 66 8D-1 -0.00027 0.00000 0.00002 -0.00021 0.00000 + 67 8D+2 0.00009 0.00000 0.00014 0.00018 0.00000 + 68 8D-2 0.00000 0.00005 0.00000 0.00000 -0.00007 + 69 9D 0 -0.00063 0.00000 0.00052 -0.00022 0.00000 + 70 9D+1 0.00000 0.00002 0.00000 0.00000 -0.00001 + 71 9D-1 -0.00052 0.00000 0.00029 -0.00026 0.00000 + 72 9D+2 -0.00022 0.00000 0.00026 -0.00002 0.00000 + 73 9D-2 0.00000 0.00001 0.00000 0.00000 0.00002 + 51 52 53 54 55 + 51 3 O 1S 1.04584 + 52 2S -0.09133 0.22775 + 53 3S -0.14271 0.28117 0.35572 + 54 4S -0.02532 0.04509 0.06218 0.01677 + 55 5PX 0.00000 0.00000 0.00000 0.00000 0.27567 + 56 5PY 0.01777 -0.04141 -0.08681 -0.04417 0.00000 + 57 5PZ 0.00856 -0.02003 -0.03924 -0.00749 0.00000 + 58 6PX 0.00000 0.00000 0.00000 0.00000 0.21080 + 59 6PY 0.00196 -0.01646 -0.03920 -0.02385 0.00000 + 60 6PZ 0.00049 -0.00742 -0.01447 0.00059 0.00000 + 61 7PX 0.00000 0.00000 0.00000 0.00000 0.02984 + 62 7PY -0.00184 0.00173 0.00206 0.00021 0.00000 + 63 7PZ -0.00092 0.00107 0.00309 0.00248 0.00000 + 64 8D 0 0.00016 -0.00007 0.00019 0.00050 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00633 + 66 8D-1 -0.00095 0.00178 0.00066 -0.00052 0.00000 + 67 8D+2 0.00080 -0.00164 -0.00076 0.00073 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.01071 + 69 9D 0 0.00043 -0.00047 -0.00030 0.00101 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.01315 + 71 9D-1 -0.00095 0.00013 0.00027 0.00088 0.00000 + 72 9D+2 0.00110 -0.00072 -0.00088 0.00025 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.02199 + 56 57 58 59 60 + 56 5PY 0.29590 + 57 5PZ -0.03167 0.36337 + 58 6PX 0.00000 0.00000 0.16135 + 59 6PY 0.17897 -0.04496 0.00000 0.11128 + 60 6PZ -0.04895 0.25365 0.00000 -0.04651 0.18070 + 61 7PX 0.00000 0.00000 0.02307 0.00000 0.00000 + 62 7PY 0.00484 -0.01079 0.00000 0.00370 -0.00776 + 63 7PZ -0.01829 0.03209 0.00000 -0.01257 0.02458 + 64 8D 0 -0.00683 0.00742 0.00000 -0.00476 0.00559 + 65 8D+1 0.00000 0.00000 0.00482 0.00000 0.00000 + 66 8D-1 0.00567 0.01121 0.00000 0.00258 0.00717 + 67 8D+2 -0.01053 -0.00010 0.00000 -0.00647 0.00073 + 68 8D-2 0.00000 0.00000 0.00813 0.00000 0.00000 + 69 9D 0 -0.01156 0.01558 0.00000 -0.00835 0.01171 + 70 9D+1 0.00000 0.00000 0.01001 0.00000 0.00000 + 71 9D-1 -0.00482 0.00996 0.00000 -0.00362 0.00743 + 72 9D+2 -0.00722 0.00885 0.00000 -0.00529 0.00654 + 73 9D-2 0.00000 0.00000 0.01675 0.00000 0.00000 + 61 62 63 64 65 + 61 7PX 0.00365 + 62 7PY 0.00000 0.00045 + 63 7PZ 0.00000 -0.00115 0.00425 + 64 8D 0 0.00000 -0.00031 0.00087 0.00031 + 65 8D+1 0.00065 0.00000 0.00000 0.00000 0.00015 + 66 8D-1 0.00000 -0.00019 0.00055 0.00009 0.00000 + 67 8D+2 0.00000 -0.00019 0.00047 0.00025 0.00000 + 68 8D-2 0.00106 0.00000 0.00000 0.00000 0.00026 + 69 9D 0 0.00000 -0.00053 0.00174 0.00057 0.00000 + 70 9D+1 0.00134 0.00000 0.00000 0.00000 0.00031 + 71 9D-1 0.00000 -0.00027 0.00108 0.00028 0.00000 + 72 9D+2 0.00000 -0.00034 0.00093 0.00037 0.00000 + 73 9D-2 0.00226 0.00000 0.00000 0.00000 0.00052 + 66 67 68 69 70 + 66 8D-1 0.00059 + 67 8D+2 -0.00031 0.00046 + 68 8D-2 0.00000 0.00000 0.00044 + 69 9D 0 0.00028 0.00039 0.00000 0.00123 + 70 9D+1 0.00000 0.00000 0.00053 0.00000 0.00064 + 71 9D-1 0.00027 0.00009 0.00000 0.00065 0.00000 + 72 9D+2 0.00013 0.00028 0.00000 0.00074 0.00000 + 73 9D-2 0.00000 0.00000 0.00088 0.00000 0.00107 + 71 72 73 + 71 9D-1 0.00044 + 72 9D+2 0.00033 0.00049 + 73 9D-2 0.00000 0.00000 0.00179 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16877 + 2 2S -0.16911 2.30157 + 3 3S -0.00308 -0.03723 0.60247 + 4 4S 0.00299 -0.07527 0.35625 0.54846 + 5 5S 0.00000 -0.00033 -0.00370 0.05304 0.02222 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00002 0.00269 0.00082 + 29 2S 0.00000 0.00001 -0.00227 -0.02784 -0.00812 + 30 3S -0.00004 0.00106 -0.01711 -0.07928 -0.02065 + 31 4S 0.00000 0.00012 0.00247 -0.00783 -0.00450 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00001 -0.00053 0.01863 -0.00230 -0.00091 + 34 5PZ 0.00000 -0.00007 0.00336 -0.00578 -0.00112 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00026 -0.00572 0.03473 -0.01330 -0.00304 + 37 6PZ 0.00002 -0.00005 0.00213 -0.02061 -0.00397 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00012 0.00107 0.00142 0.00047 + 40 7PZ -0.00003 0.00073 -0.00326 -0.00789 -0.00145 + 41 8D 0 0.00000 0.00000 0.00003 -0.00001 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 -0.00007 0.00111 0.00001 -0.00001 + 44 8D+2 0.00000 -0.00005 0.00078 -0.00008 -0.00001 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 -0.00004 0.00013 -0.00009 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00004 -0.00117 0.00177 0.00048 -0.00003 + 49 9D+2 0.00003 -0.00065 0.00098 -0.00055 -0.00003 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 O 1S 0.00000 0.00000 0.00002 0.00269 0.00082 + 52 2S 0.00000 0.00001 -0.00227 -0.02784 -0.00812 + 53 3S -0.00004 0.00106 -0.01711 -0.07928 -0.02065 + 54 4S 0.00000 0.00012 0.00247 -0.00783 -0.00450 + 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 5PY 0.00001 -0.00053 0.01863 -0.00230 -0.00091 + 57 5PZ 0.00000 -0.00007 0.00336 -0.00578 -0.00112 + 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 6PY 0.00026 -0.00572 0.03473 -0.01330 -0.00304 + 60 6PZ 0.00002 -0.00005 0.00213 -0.02061 -0.00397 + 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 7PY 0.00000 0.00012 0.00107 0.00142 0.00047 + 63 7PZ -0.00003 0.00073 -0.00326 -0.00789 -0.00145 + 64 8D 0 0.00000 0.00000 0.00003 -0.00001 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 -0.00007 0.00111 0.00001 -0.00001 + 67 8D+2 0.00000 -0.00005 0.00078 -0.00008 -0.00001 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 -0.00004 0.00013 -0.00009 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00004 -0.00117 0.00177 0.00048 -0.00003 + 72 9D+2 0.00003 -0.00065 0.00098 -0.00055 -0.00003 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.04521 + 7 6PY 0.00000 2.06762 + 8 6PZ 0.00000 0.00000 2.09009 + 9 7PX -0.03727 0.00000 0.00000 0.30150 + 10 7PY 0.00000 -0.05375 0.00000 0.00000 0.41128 + 11 7PZ 0.00000 0.00000 -0.07278 0.00000 0.00000 + 12 8PX -0.00575 0.00000 0.00000 0.08894 0.00000 + 13 8PY 0.00000 -0.00256 0.00000 0.00000 0.04107 + 14 8PZ 0.00000 0.00000 -0.00863 0.00000 0.00000 + 15 9PX 0.00003 0.00000 0.00000 -0.00069 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00010 + 17 9PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00064 + 29 2S 0.00000 -0.00022 -0.00011 0.00000 0.00874 + 30 3S 0.00000 -0.00039 -0.00070 0.00000 -0.00210 + 31 4S 0.00000 0.00033 0.00003 0.00000 -0.00748 + 32 5PX -0.00019 0.00000 0.00000 0.01354 0.00000 + 33 5PY 0.00000 -0.00120 -0.00085 0.00000 0.03854 + 34 5PZ 0.00000 -0.00071 -0.00009 0.00000 0.02484 + 35 6PX -0.00229 0.00000 0.00000 0.04313 0.00000 + 36 6PY 0.00000 -0.00254 -0.00337 0.00000 0.02869 + 37 6PZ 0.00000 -0.00233 0.00004 0.00000 0.03016 + 38 7PX -0.00014 0.00000 0.00000 0.00303 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00000 0.00002 0.00011 0.00000 -0.00052 + 41 8D 0 0.00000 0.00000 -0.00002 0.00000 0.00001 + 42 8D+1 -0.00001 0.00000 0.00000 0.00035 0.00000 + 43 8D-1 0.00000 -0.00012 -0.00002 0.00000 0.00214 + 44 8D+2 0.00000 -0.00005 -0.00006 0.00000 0.00073 + 45 8D-2 -0.00003 0.00000 0.00000 0.00108 0.00000 + 46 9D 0 0.00000 -0.00005 -0.00027 0.00000 0.00086 + 47 9D+1 -0.00022 0.00000 0.00000 0.00290 0.00000 + 48 9D-1 0.00000 -0.00009 0.00001 0.00000 0.00060 + 49 9D+2 0.00000 0.00009 -0.00026 0.00000 -0.00017 + 50 9D-2 -0.00062 0.00000 0.00000 0.00806 0.00000 + 51 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00064 + 52 2S 0.00000 -0.00022 -0.00011 0.00000 0.00874 + 53 3S 0.00000 -0.00039 -0.00070 0.00000 -0.00210 + 54 4S 0.00000 0.00033 0.00003 0.00000 -0.00748 + 55 5PX -0.00019 0.00000 0.00000 0.01354 0.00000 + 56 5PY 0.00000 -0.00120 -0.00085 0.00000 0.03854 + 57 5PZ 0.00000 -0.00071 -0.00009 0.00000 0.02484 + 58 6PX -0.00229 0.00000 0.00000 0.04313 0.00000 + 59 6PY 0.00000 -0.00254 -0.00337 0.00000 0.02869 + 60 6PZ 0.00000 -0.00233 0.00004 0.00000 0.03016 + 61 7PX -0.00014 0.00000 0.00000 0.00303 0.00000 + 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 7PZ 0.00000 0.00002 0.00011 0.00000 -0.00052 + 64 8D 0 0.00000 0.00000 -0.00002 0.00000 0.00001 + 65 8D+1 -0.00001 0.00000 0.00000 0.00035 0.00000 + 66 8D-1 0.00000 -0.00012 -0.00002 0.00000 0.00214 + 67 8D+2 0.00000 -0.00005 -0.00006 0.00000 0.00073 + 68 8D-2 -0.00003 0.00000 0.00000 0.00108 0.00000 + 69 9D 0 0.00000 -0.00005 -0.00027 0.00000 0.00086 + 70 9D+1 -0.00022 0.00000 0.00000 0.00290 0.00000 + 71 9D-1 0.00000 -0.00009 0.00001 0.00000 0.00060 + 72 9D+2 0.00000 0.00009 -0.00026 0.00000 -0.00017 + 73 9D-2 -0.00062 0.00000 0.00000 0.00806 0.00000 + 11 12 13 14 15 + 11 7PZ 0.55113 + 12 8PX 0.00000 0.06727 + 13 8PY 0.00000 0.00000 0.02309 + 14 8PZ 0.14276 0.00000 0.00000 0.12088 + 15 9PX 0.00000 -0.00103 0.00000 0.00000 0.00004 + 16 9PY 0.00000 0.00000 0.00092 0.00000 0.00000 + 17 9PZ 0.00121 0.00000 0.00000 0.00432 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00037 0.00000 0.00174 0.00047 0.00000 + 29 2S 0.00523 0.00000 -0.01258 -0.00277 0.00000 + 30 3S 0.01117 0.00000 -0.03128 -0.00391 0.00000 + 31 4S -0.00020 0.00000 -0.00885 -0.00277 0.00000 + 32 5PX 0.00000 0.01266 0.00000 0.00000 -0.00015 + 33 5PY 0.03014 0.00000 0.00326 0.00621 0.00000 + 34 5PZ 0.00146 0.00000 0.00159 -0.00391 0.00000 + 35 6PX 0.00000 0.03695 0.00000 0.00000 -0.00057 + 36 6PY 0.04644 0.00000 0.00056 0.01231 0.00000 + 37 6PZ -0.00565 0.00000 0.00069 -0.01466 0.00000 + 38 7PX 0.00000 0.00393 0.00000 0.00000 -0.00012 + 39 7PY 0.00016 0.00000 -0.00010 -0.00032 0.00000 + 40 7PZ -0.00284 0.00000 -0.00087 -0.00597 0.00000 + 41 8D 0 0.00060 0.00000 -0.00002 0.00009 0.00000 + 42 8D+1 0.00000 0.00012 0.00000 0.00000 0.00000 + 43 8D-1 0.00017 0.00000 0.00003 -0.00004 0.00000 + 44 8D+2 0.00128 0.00000 -0.00004 0.00008 0.00000 + 45 8D-2 0.00000 0.00037 0.00000 0.00000 0.00000 + 46 9D 0 0.00315 0.00000 -0.00017 0.00061 0.00000 + 47 9D+1 0.00000 0.00121 0.00000 0.00000 -0.00001 + 48 9D-1 0.00011 0.00000 -0.00002 0.00021 0.00000 + 49 9D+2 0.00241 0.00000 -0.00006 0.00023 0.00000 + 50 9D-2 0.00000 0.00338 0.00000 0.00000 -0.00002 + 51 3 O 1S -0.00037 0.00000 0.00174 0.00047 0.00000 + 52 2S 0.00523 0.00000 -0.01258 -0.00277 0.00000 + 53 3S 0.01117 0.00000 -0.03128 -0.00391 0.00000 + 54 4S -0.00020 0.00000 -0.00885 -0.00277 0.00000 + 55 5PX 0.00000 0.01266 0.00000 0.00000 -0.00015 + 56 5PY 0.03014 0.00000 0.00326 0.00621 0.00000 + 57 5PZ 0.00146 0.00000 0.00159 -0.00391 0.00000 + 58 6PX 0.00000 0.03695 0.00000 0.00000 -0.00057 + 59 6PY 0.04644 0.00000 0.00056 0.01231 0.00000 + 60 6PZ -0.00565 0.00000 0.00069 -0.01466 0.00000 + 61 7PX 0.00000 0.00393 0.00000 0.00000 -0.00012 + 62 7PY 0.00016 0.00000 -0.00010 -0.00032 0.00000 + 63 7PZ -0.00284 0.00000 -0.00087 -0.00597 0.00000 + 64 8D 0 0.00060 0.00000 -0.00002 0.00009 0.00000 + 65 8D+1 0.00000 0.00012 0.00000 0.00000 0.00000 + 66 8D-1 0.00017 0.00000 0.00003 -0.00004 0.00000 + 67 8D+2 0.00128 0.00000 -0.00004 0.00008 0.00000 + 68 8D-2 0.00000 0.00037 0.00000 0.00000 0.00000 + 69 9D 0 0.00315 0.00000 -0.00017 0.00061 0.00000 + 70 9D+1 0.00000 0.00121 0.00000 0.00000 -0.00001 + 71 9D-1 0.00011 0.00000 -0.00002 0.00021 0.00000 + 72 9D+2 0.00241 0.00000 -0.00006 0.00023 0.00000 + 73 9D-2 0.00000 0.00338 0.00000 0.00000 -0.00002 + 16 17 18 19 20 + 16 9PY 0.00018 + 17 9PZ 0.00000 0.00126 + 18 10D 0 0.00000 0.00000 0.02436 + 19 10D+1 0.00000 0.00000 0.00000 0.00566 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.05673 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00109 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00062 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00496 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00010 0.00004 -0.00004 0.00000 -0.00076 + 29 2S -0.00105 -0.00040 0.00044 0.00000 0.00772 + 30 3S -0.00259 -0.00098 0.00048 0.00000 0.00349 + 31 4S -0.00071 -0.00053 -0.00001 0.00000 -0.00095 + 32 5PX 0.00000 0.00000 0.00000 0.00261 0.00000 + 33 5PY -0.00008 -0.00004 0.00062 0.00000 0.02790 + 34 5PZ 0.00002 -0.00083 0.01068 0.00000 -0.00085 + 35 6PX 0.00000 0.00000 0.00000 0.00425 0.00000 + 36 6PY -0.00026 -0.00020 0.00193 0.00000 0.01238 + 37 6PZ 0.00003 -0.00311 0.01476 0.00000 0.00322 + 38 7PX 0.00000 0.00000 0.00000 0.00010 0.00000 + 39 7PY 0.00002 -0.00011 0.00019 0.00000 -0.00004 + 40 7PZ -0.00001 -0.00138 0.00062 0.00000 0.00088 + 41 8D 0 0.00000 0.00000 0.00021 0.00000 0.00027 + 42 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000 + 43 8D-1 0.00000 0.00000 0.00026 0.00000 0.00013 + 44 8D+2 0.00000 0.00000 0.00005 0.00000 0.00046 + 45 8D-2 0.00000 0.00000 0.00000 0.00021 0.00000 + 46 9D 0 0.00000 -0.00002 0.00036 0.00000 0.00104 + 47 9D+1 0.00000 0.00000 0.00000 -0.00011 0.00000 + 48 9D-1 0.00000 -0.00001 0.00027 0.00000 0.00023 + 49 9D+2 0.00000 0.00000 0.00039 0.00000 0.00004 + 50 9D-2 0.00000 0.00000 0.00000 0.00088 0.00000 + 51 3 O 1S 0.00010 0.00004 -0.00004 0.00000 -0.00076 + 52 2S -0.00105 -0.00040 0.00044 0.00000 0.00772 + 53 3S -0.00259 -0.00098 0.00048 0.00000 0.00349 + 54 4S -0.00071 -0.00053 -0.00001 0.00000 -0.00095 + 55 5PX 0.00000 0.00000 0.00000 0.00261 0.00000 + 56 5PY -0.00008 -0.00004 0.00062 0.00000 0.02790 + 57 5PZ 0.00002 -0.00083 0.01068 0.00000 -0.00085 + 58 6PX 0.00000 0.00000 0.00000 0.00425 0.00000 + 59 6PY -0.00026 -0.00020 0.00193 0.00000 0.01238 + 60 6PZ 0.00003 -0.00311 0.01476 0.00000 0.00322 + 61 7PX 0.00000 0.00000 0.00000 0.00010 0.00000 + 62 7PY 0.00002 -0.00011 0.00019 0.00000 -0.00004 + 63 7PZ -0.00001 -0.00138 0.00062 0.00000 0.00088 + 64 8D 0 0.00000 0.00000 0.00021 0.00000 0.00027 + 65 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000 + 66 8D-1 0.00000 0.00000 0.00026 0.00000 0.00013 + 67 8D+2 0.00000 0.00000 0.00005 0.00000 0.00046 + 68 8D-2 0.00000 0.00000 0.00000 0.00021 0.00000 + 69 9D 0 0.00000 -0.00002 0.00036 0.00000 0.00104 + 70 9D+1 0.00000 0.00000 0.00000 -0.00011 0.00000 + 71 9D-1 0.00000 -0.00001 0.00027 0.00000 0.00023 + 72 9D+2 0.00000 0.00000 0.00039 0.00000 0.00004 + 73 9D-2 0.00000 0.00000 0.00000 0.00088 0.00000 + 21 22 23 24 25 + 21 10D+2 0.04125 + 22 10D-2 0.00000 0.03590 + 23 11D 0 0.00000 0.00000 0.00195 + 24 11D+1 0.00000 0.00000 0.00000 0.00020 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00290 + 26 11D+2 0.00063 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00171 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00051 0.00000 -0.00001 0.00000 0.00080 + 29 2S 0.00546 0.00000 0.00013 0.00000 -0.00515 + 30 3S 0.00601 0.00000 0.00022 0.00000 -0.00582 + 31 4S 0.00001 0.00000 -0.00001 0.00000 0.00006 + 32 5PX 0.00000 0.01492 0.00000 -0.00067 0.00000 + 33 5PY 0.00211 0.00000 -0.00088 0.00000 -0.00066 + 34 5PZ 0.01593 0.00000 0.00100 0.00000 0.00116 + 35 6PX 0.00000 0.02595 0.00000 -0.00140 0.00000 + 36 6PY -0.00009 0.00000 -0.00190 0.00000 -0.00015 + 37 6PZ 0.01281 0.00000 0.00217 0.00000 0.00240 + 38 7PX 0.00000 0.00144 0.00000 -0.00007 0.00000 + 39 7PY 0.00023 0.00000 0.00001 0.00000 0.00001 + 40 7PZ 0.00021 0.00000 0.00031 0.00000 -0.00005 + 41 8D 0 0.00008 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00028 0.00000 0.00001 0.00000 + 43 8D-1 0.00041 0.00000 0.00001 0.00000 0.00002 + 44 8D+2 0.00007 0.00000 -0.00003 0.00000 0.00001 + 45 8D-2 0.00000 0.00056 0.00000 -0.00002 0.00000 + 46 9D 0 0.00018 0.00000 0.00002 0.00000 0.00009 + 47 9D+1 0.00000 0.00132 0.00000 0.00008 0.00000 + 48 9D-1 0.00003 0.00000 -0.00002 0.00000 0.00001 + 49 9D+2 0.00000 0.00000 -0.00010 0.00000 -0.00005 + 50 9D-2 0.00000 0.00207 0.00000 -0.00014 0.00000 + 51 3 O 1S -0.00051 0.00000 -0.00001 0.00000 0.00080 + 52 2S 0.00546 0.00000 0.00013 0.00000 -0.00515 + 53 3S 0.00601 0.00000 0.00022 0.00000 -0.00582 + 54 4S 0.00001 0.00000 -0.00001 0.00000 0.00006 + 55 5PX 0.00000 0.01492 0.00000 -0.00067 0.00000 + 56 5PY 0.00211 0.00000 -0.00088 0.00000 -0.00066 + 57 5PZ 0.01593 0.00000 0.00100 0.00000 0.00116 + 58 6PX 0.00000 0.02595 0.00000 -0.00140 0.00000 + 59 6PY -0.00009 0.00000 -0.00190 0.00000 -0.00015 + 60 6PZ 0.01281 0.00000 0.00217 0.00000 0.00240 + 61 7PX 0.00000 0.00144 0.00000 -0.00007 0.00000 + 62 7PY 0.00023 0.00000 0.00001 0.00000 0.00001 + 63 7PZ 0.00021 0.00000 0.00031 0.00000 -0.00005 + 64 8D 0 0.00008 0.00000 0.00000 0.00000 0.00000 + 65 8D+1 0.00000 0.00028 0.00000 0.00001 0.00000 + 66 8D-1 0.00041 0.00000 0.00001 0.00000 0.00002 + 67 8D+2 0.00007 0.00000 -0.00003 0.00000 0.00001 + 68 8D-2 0.00000 0.00056 0.00000 -0.00002 0.00000 + 69 9D 0 0.00018 0.00000 0.00002 0.00000 0.00009 + 70 9D+1 0.00000 0.00132 0.00000 0.00008 0.00000 + 71 9D-1 0.00003 0.00000 -0.00002 0.00000 0.00001 + 72 9D+2 0.00000 0.00000 -0.00010 0.00000 -0.00005 + 73 9D-2 0.00000 0.00207 0.00000 -0.00014 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00271 + 27 11D-2 0.00000 0.00024 + 28 2 O 1S 0.00043 0.00000 2.09168 + 29 2S -0.00258 0.00000 -0.04113 0.45549 + 30 3S -0.00329 0.00000 -0.05247 0.44550 0.71145 + 31 4S -0.00037 0.00000 -0.00354 0.03499 0.09073 + 32 5PX 0.00000 0.00166 0.00000 0.00000 0.00000 + 33 5PY 0.00043 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00032 0.00000 0.00000 0.00000 0.00000 + 35 6PX 0.00000 0.00371 0.00000 0.00000 0.00000 + 36 6PY 0.00141 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00063 0.00000 0.00000 0.00000 0.00000 + 38 7PX 0.00000 0.00042 0.00000 0.00000 0.00000 + 39 7PY 0.00014 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00007 0.00000 0.00000 0.00000 0.00000 + 41 8D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 43 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 46 9D 0 0.00009 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00009 0.00000 0.00000 0.00000 + 48 9D-1 0.00003 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 -0.00003 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00004 0.00000 0.00000 0.00000 + 51 3 O 1S 0.00043 0.00000 0.00000 0.00000 0.00000 + 52 2S -0.00258 0.00000 0.00000 0.00000 0.00009 + 53 3S -0.00329 0.00000 0.00000 0.00009 0.00121 + 54 4S -0.00037 0.00000 -0.00006 0.00078 0.00062 + 55 5PX 0.00000 0.00166 0.00000 0.00000 0.00000 + 56 5PY 0.00043 0.00000 0.00000 0.00000 0.00012 + 57 5PZ 0.00032 0.00000 0.00000 0.00000 0.00000 + 58 6PX 0.00000 0.00371 0.00000 0.00000 0.00000 + 59 6PY 0.00141 0.00000 -0.00001 -0.00004 0.00251 + 60 6PZ 0.00063 0.00000 0.00000 0.00000 0.00000 + 61 7PX 0.00000 0.00042 0.00000 0.00000 0.00000 + 62 7PY 0.00014 0.00000 0.00001 0.00000 0.00030 + 63 7PZ 0.00007 0.00000 0.00000 0.00000 0.00000 + 64 8D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 65 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 66 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 68 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 69 9D 0 0.00009 0.00000 0.00000 0.00001 0.00005 + 70 9D+1 0.00000 0.00009 0.00000 0.00000 0.00000 + 71 9D-1 0.00003 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 -0.00003 0.00000 -0.00001 0.00009 0.00039 + 73 9D-2 0.00000 0.00004 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.03354 + 32 5PX 0.00000 0.55135 + 33 5PY 0.00000 0.00000 0.59179 + 34 5PZ 0.00000 0.00000 0.00000 0.72674 + 35 6PX 0.00000 0.21134 0.00000 0.00000 0.32270 + 36 6PY 0.00000 0.00000 0.17942 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.25429 0.00000 + 38 7PX 0.00000 0.00780 0.00000 0.00000 0.02634 + 39 7PY 0.00000 0.00000 0.00126 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.00839 0.00000 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 O 1S -0.00006 0.00000 0.00000 0.00000 0.00000 + 52 2S 0.00078 0.00000 0.00000 0.00000 0.00000 + 53 3S 0.00062 0.00000 0.00012 0.00000 0.00000 + 54 4S -0.00393 0.00000 0.00252 0.00000 0.00000 + 55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00049 + 56 5PY 0.00252 0.00000 -0.00001 0.00000 0.00000 + 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 6PX 0.00000 -0.00049 0.00000 0.00000 -0.00519 + 59 6PY 0.00868 0.00000 -0.00197 0.00000 0.00000 + 60 6PZ 0.00000 0.00000 0.00000 0.00006 0.00000 + 61 7PX 0.00000 -0.00117 0.00000 0.00000 -0.00505 + 62 7PY 0.00096 0.00000 0.00001 0.00000 0.00000 + 63 7PZ 0.00000 0.00000 0.00000 0.00018 0.00000 + 64 8D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00003 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 69 9D 0 0.00015 0.00000 -0.00008 0.00000 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 72 9D+2 0.00017 0.00000 0.00010 0.00000 0.00000 + 73 9D-2 0.00000 -0.00005 0.00000 0.00000 -0.00052 + 36 37 38 39 40 + 36 6PY 0.22255 + 37 6PZ 0.00000 0.36140 + 38 7PX 0.00000 0.00000 0.00731 + 39 7PY 0.00422 0.00000 0.00000 0.00091 + 40 7PZ 0.00000 0.02806 0.00000 0.00000 0.00850 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3 O 1S -0.00001 0.00000 0.00000 0.00001 0.00000 + 52 2S -0.00004 0.00000 0.00000 0.00000 0.00000 + 53 3S 0.00251 0.00000 0.00000 0.00030 0.00000 + 54 4S 0.00868 0.00000 0.00000 0.00096 0.00000 + 55 5PX 0.00000 0.00000 -0.00117 0.00000 0.00000 + 56 5PY -0.00197 0.00000 0.00000 0.00001 0.00000 + 57 5PZ 0.00000 0.00006 0.00000 0.00000 0.00018 + 58 6PX 0.00000 0.00000 -0.00505 0.00000 0.00000 + 59 6PY -0.00707 0.00000 0.00000 0.00019 0.00000 + 60 6PZ 0.00000 -0.00016 0.00000 0.00000 0.00002 + 61 7PX 0.00000 0.00000 -0.00284 0.00000 0.00000 + 62 7PY 0.00019 0.00000 0.00000 0.00014 0.00000 + 63 7PZ 0.00000 0.00002 0.00000 0.00000 -0.00042 + 64 8D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 67 8D+2 0.00005 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 69 9D 0 -0.00036 0.00000 0.00000 0.00000 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 -0.00064 0.00000 0.00000 -0.00018 + 72 9D+2 0.00030 0.00000 0.00000 0.00001 0.00000 + 73 9D-2 0.00000 0.00000 -0.00031 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00062 + 42 8D+1 0.00000 0.00030 + 43 8D-1 0.00000 0.00000 0.00118 + 44 8D+2 0.00000 0.00000 0.00000 0.00092 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00088 + 46 9D 0 0.00059 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00032 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00028 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00029 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00091 + 51 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 54 4S 0.00001 0.00000 0.00000 0.00003 0.00000 + 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 59 6PY 0.00001 0.00000 0.00000 0.00005 0.00000 + 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D 0 0.00245 + 47 9D+1 0.00000 0.00129 + 48 9D-1 0.00000 0.00000 0.00089 + 49 9D+2 0.00000 0.00000 0.00000 0.00097 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00358 + 51 3 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 52 2S 0.00001 0.00000 0.00000 0.00009 0.00000 + 53 3S 0.00005 0.00000 0.00000 0.00039 0.00000 + 54 4S 0.00015 0.00000 0.00000 0.00017 0.00000 + 55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 56 5PY -0.00008 0.00000 0.00000 0.00010 0.00000 + 57 5PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 + 58 6PX 0.00000 0.00000 0.00000 0.00000 -0.00052 + 59 6PY -0.00036 0.00000 0.00000 0.00030 0.00000 + 60 6PZ 0.00000 0.00000 -0.00064 0.00000 0.00000 + 61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 62 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 63 7PZ 0.00000 0.00000 -0.00018 0.00000 0.00000 + 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 -0.00010 0.00000 0.00000 -0.00004 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 72 9D+2 -0.00004 0.00000 0.00000 -0.00001 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 51 52 53 54 55 + 51 3 O 1S 2.09168 + 52 2S -0.04113 0.45549 + 53 3S -0.05247 0.44550 0.71145 + 54 4S -0.00354 0.03499 0.09073 0.03354 + 55 5PX 0.00000 0.00000 0.00000 0.00000 0.55135 + 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 6PX 0.00000 0.00000 0.00000 0.00000 0.21134 + 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00780 + 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 5PY 0.59179 + 57 5PZ 0.00000 0.72674 + 58 6PX 0.00000 0.00000 0.32270 + 59 6PY 0.17942 0.00000 0.00000 0.22255 + 60 6PZ 0.00000 0.25429 0.00000 0.00000 0.36140 + 61 7PX 0.00000 0.00000 0.02634 0.00000 0.00000 + 62 7PY 0.00126 0.00000 0.00000 0.00422 0.00000 + 63 7PZ 0.00000 0.00839 0.00000 0.00000 0.02806 + 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 7PX 0.00731 + 62 7PY 0.00000 0.00091 + 63 7PZ 0.00000 0.00000 0.00850 + 64 8D 0 0.00000 0.00000 0.00000 0.00062 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00030 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.00000 0.00059 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032 + 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 8D-1 0.00118 + 67 8D+2 0.00000 0.00092 + 68 8D-2 0.00000 0.00000 0.00088 + 69 9D 0 0.00000 0.00000 0.00000 0.00245 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00129 + 71 9D-1 0.00028 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00029 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00091 0.00000 0.00000 + 71 72 73 + 71 9D-1 0.00089 + 72 9D+2 0.00000 0.00097 + 73 9D-2 0.00000 0.00000 0.00358 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00011 1.00006 1.00006 0.00000 + 2 2S 2.00701 1.00351 1.00351 0.00000 + 3 3S 1.00385 0.50192 0.50192 0.00000 + 4 4S 0.56352 0.28176 0.28176 0.00000 + 5 5S -0.01385 -0.00692 -0.00692 0.00000 + 6 6PX 1.99524 0.99762 0.99762 0.00000 + 7 6PY 1.99677 0.99839 0.99839 0.00000 + 8 6PZ 1.99747 0.99873 0.99873 0.00000 + 9 7PX 0.49665 0.24833 0.24833 0.00000 + 10 7PY 0.64748 0.32374 0.32374 0.00000 + 11 7PZ 0.80886 0.40443 0.40443 0.00000 + 12 8PX 0.26669 0.13334 0.13334 0.00000 + 13 8PY -0.02969 -0.01485 -0.01485 0.00000 + 14 8PZ 0.23101 0.11550 0.11550 0.00000 + 15 9PX -0.00339 -0.00169 -0.00169 0.00000 + 16 9PY -0.00786 -0.00393 -0.00393 0.00000 + 17 9PZ -0.00843 -0.00421 -0.00421 0.00000 + 18 10D 0 0.08789 0.04394 0.04394 0.00000 + 19 10D+1 0.02096 0.01048 0.01048 0.00000 + 20 10D-1 0.16209 0.08105 0.08105 0.00000 + 21 10D+2 0.12773 0.06387 0.06387 0.00000 + 22 10D-2 0.13069 0.06534 0.06534 0.00000 + 23 11D 0 0.00489 0.00245 0.00245 0.00000 + 24 11D+1 -0.00485 -0.00243 -0.00243 0.00000 + 25 11D-1 -0.01670 -0.00835 -0.00835 0.00000 + 26 11D+2 -0.00209 -0.00105 -0.00105 0.00000 + 27 11D-2 0.01385 0.00692 0.00692 0.00000 + 28 2 O 1S 1.99924 0.99962 0.99962 0.00000 + 29 2S 0.86040 0.43020 0.43020 0.00000 + 30 3S 1.05478 0.52739 0.52739 0.00000 + 31 4S 0.13445 0.06722 0.06722 0.00000 + 32 5PX 0.81315 0.40658 0.40658 0.00000 + 33 5PY 0.89355 0.44678 0.44678 0.00000 + 34 5PZ 1.03658 0.51829 0.51829 0.00000 + 35 6PX 0.65884 0.32942 0.32942 0.00000 + 36 6PY 0.51663 0.25831 0.25831 0.00000 + 37 6PZ 0.66170 0.33085 0.33085 0.00000 + 38 7PX 0.04065 0.02033 0.02033 0.00000 + 39 7PY 0.01127 0.00564 0.00564 0.00000 + 40 7PZ 0.02321 0.01160 0.01160 0.00000 + 41 8D 0 0.00248 0.00124 0.00124 0.00000 + 42 8D+1 0.00139 0.00070 0.00070 0.00000 + 43 8D-1 0.00551 0.00276 0.00276 0.00000 + 44 8D+2 0.00444 0.00222 0.00222 0.00000 + 45 8D-2 0.00394 0.00197 0.00197 0.00000 + 46 9D 0 0.00856 0.00428 0.00428 0.00000 + 47 9D+1 0.00687 0.00344 0.00344 0.00000 + 48 9D-1 0.00264 0.00132 0.00132 0.00000 + 49 9D+2 0.00452 0.00226 0.00226 0.00000 + 50 9D-2 0.01723 0.00861 0.00861 0.00000 + 51 3 O 1S 1.99924 0.99962 0.99962 0.00000 + 52 2S 0.86040 0.43020 0.43020 0.00000 + 53 3S 1.05478 0.52739 0.52739 0.00000 + 54 4S 0.13445 0.06722 0.06722 0.00000 + 55 5PX 0.81315 0.40658 0.40658 0.00000 + 56 5PY 0.89355 0.44678 0.44678 0.00000 + 57 5PZ 1.03658 0.51829 0.51829 0.00000 + 58 6PX 0.65884 0.32942 0.32942 0.00000 + 59 6PY 0.51663 0.25831 0.25831 0.00000 + 60 6PZ 0.66170 0.33085 0.33085 0.00000 + 61 7PX 0.04065 0.02033 0.02033 0.00000 + 62 7PY 0.01127 0.00564 0.00564 0.00000 + 63 7PZ 0.02321 0.01160 0.01160 0.00000 + 64 8D 0 0.00248 0.00124 0.00124 0.00000 + 65 8D+1 0.00139 0.00070 0.00070 0.00000 + 66 8D-1 0.00551 0.00276 0.00276 0.00000 + 67 8D+2 0.00444 0.00222 0.00222 0.00000 + 68 8D-2 0.00394 0.00197 0.00197 0.00000 + 69 9D 0 0.00856 0.00428 0.00428 0.00000 + 70 9D+1 0.00687 0.00344 0.00344 0.00000 + 71 9D-1 0.00264 0.00132 0.00132 0.00000 + 72 9D+2 0.00452 0.00226 0.00226 0.00000 + 73 9D-2 0.01723 0.00861 0.00861 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 13.931437 0.272230 0.272230 + 2 O 0.272230 8.493662 -0.003840 + 3 O 0.272230 -0.003840 8.493662 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 1.524103 0.000000 + 2 O -0.762051 0.000000 + 3 O -0.762051 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 1.524103 0.000000 + 2 O -0.762051 0.000000 + 3 O -0.762051 0.000000 + Electronic spatial extent (au): = 157.2621 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.0816 Tot= 2.0816 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.8382 YY= -28.0558 ZZ= -23.1655 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.1816 YY= -4.0360 ZZ= 0.8544 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5089 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.3234 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.8224 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.0725 YYYY= -133.8407 ZZZZ= -42.9923 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -24.4108 XXZZ= -9.9128 YYZZ= -27.8993 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.075175357906D+02 E-N=-1.514858153681D+03 KE= 5.467853228558D+02 + Symmetry A1 KE= 3.939105905873D+02 + Symmetry A2 KE= 4.235678843747D+00 + Symmetry B1 KE= 3.903241742037D+01 + Symmetry B2 KE= 1.096066360044D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -92.206819 121.182657 + 2 (B2)--O -20.638467 29.203219 + 3 (A1)--O -20.638439 29.203681 + 4 (A1)--O -9.186387 18.705585 + 5 (B2)--O -6.868831 17.589874 + 6 (B1)--O -6.866835 17.593486 + 7 (A1)--O -6.864833 17.609016 + 8 (A1)--O -1.510480 2.790236 + 9 (B2)--O -1.406284 2.980541 + 10 (A1)--O -0.879584 2.981951 + 11 (B2)--O -0.702591 2.666043 + 12 (A1)--O -0.697074 2.098674 + 13 (B1)--O -0.666474 1.922723 + 14 (B2)--O -0.542765 2.363641 + 15 (A2)--O -0.518162 2.117839 + 16 (A1)--O -0.492972 2.383495 + 17 (B1)--V 0.001063 1.948249 + 18 (A1)--V 0.081284 0.232916 + 19 (A1)--V 0.083340 0.303507 + 20 (B2)--V 0.083670 0.212801 + 21 (B1)--V 0.095300 0.398872 + 22 (B2)--V 0.202076 0.347505 + 23 (A1)--V 0.211744 0.858661 + 24 (A1)--V 0.220002 0.369505 + 25 (A2)--V 0.228688 0.360536 + 26 (B1)--V 0.257792 0.510536 + 27 (B2)--V 0.261853 1.189071 + 28 (A1)--V 0.266531 1.204172 + 29 (B2)--V 0.297383 0.532787 + 30 (A1)--V 0.376986 0.818830 + 31 (B1)--V 0.394540 0.886020 + 32 (B2)--V 0.423496 1.052570 + 33 (A1)--V 0.484305 2.062986 + 34 (A2)--V 0.487505 0.991456 + 35 (A1)--V 0.594470 1.444446 + 36 (B2)--V 0.676287 1.728208 + 37 (B1)--V 0.715009 2.482570 + 38 (A1)--V 0.743376 2.149844 + 39 (B2)--V 0.821544 2.048832 + 40 (A1)--V 0.917760 1.931384 + 41 (A2)--V 0.947883 1.602947 + 42 (A1)--V 0.977977 1.690759 + 43 (B1)--V 1.007289 1.346242 + 44 (B1)--V 1.027321 1.802085 + 45 (A1)--V 1.043555 1.473416 + 46 (B2)--V 1.044151 1.384270 + 47 (A2)--V 1.070399 1.365171 + 48 (A1)--V 1.218938 2.728132 + 49 (B2)--V 1.225669 2.066471 + 50 (B1)--V 1.275057 2.482329 + 51 (B2)--V 1.291521 2.293121 + 52 (A2)--V 1.336284 2.831379 + 53 (A1)--V 1.387877 2.784527 + 54 (A1)--V 1.530302 4.092049 + 55 (B2)--V 1.550500 4.217962 + 56 (B1)--V 1.607889 3.661476 + 57 (A2)--V 1.610129 3.191927 + 58 (B2)--V 1.624953 4.286495 + 59 (A1)--V 1.740270 3.629535 + 60 (B2)--V 1.824387 3.752065 + 61 (A1)--V 1.882972 3.537125 + 62 (B2)--V 2.822411 5.200915 + 63 (A1)--V 2.964126 5.332203 + 64 (B1)--V 3.542411 4.803078 + 65 (A1)--V 3.562239 4.834159 + 66 (A2)--V 3.586767 4.841982 + 67 (B2)--V 3.594479 4.861837 + 68 (B1)--V 3.616807 4.936624 + 69 (A1)--V 3.631901 5.015695 + 70 (A2)--V 3.643794 4.966982 + 71 (B2)--V 3.692371 5.042150 + 72 (A1)--V 3.706705 5.494782 + 73 (B2)--V 3.841708 5.658208 + Total kinetic energy from orbitals= 5.467853228558D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 16:57:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\O2S1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin + t\\G2\\0,1\S\O,1,1.44255426\O,1,1.44255426,2,119.22404594\\Version=ES6 + 4L-G09RevD.01\State=1-A1\HF=-547.2058766\MP2=-547.7759738\MP3=-547.756 + 9495\PUHF=-547.2058766\PMP2-0=-547.7759738\MP4SDQ=-547.774632\CCSD=-54 + 7.7696227\CCSD(T)=-547.7952847\RMSD=3.770e-09\PG=C02V [C2(S1),SGV(O2)] + \\@ + + + The mind is not a vessel to be filled but a fire to be kindled. + -- Plutarch + Job cpu time: 0 days 0 hours 3 minutes 19.0 seconds. + File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 16:57:49 2019. diff --git a/G09/Small_core/Molecules/avdz/SO2.xyz b/G09/Small_core/Molecules/avdz/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Small_core/Molecules/avdz/Si2.inp b/G09/Small_core/Molecules/avdz/Si2.inp new file mode 100644 index 0000000..2925652 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Si2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Small_core/Molecules/avdz/Si2.out b/G09/Small_core/Molecules/avdz/Si2.out new file mode 100644 index 0000000..e26045b --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Si2.out @@ -0,0 +1,2554 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2.inp + Output=Si2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7700.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7701. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 16:57:49 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + Si 1 R + Variables: + R 2.27043 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 28 + AtmWgt= 27.9769284 27.9769284 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 14.0000000 + Leave Link 101 at Fri Apr 5 16:57:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.270428 + --------------------------------------------------------------------- + Stoichiometry Si2(3) + Framework group D*H[C*(Si.Si)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.135214 + 2 14 0 0.000000 0.000000 -1.135214 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069 + Leave Link 202 at Fri Apr 5 16:57:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.145243533872 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.145243533872 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.145243533872 + 0.8230000000D-01 0.1000000000D+01 + Atom Si2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.145243533872 + 0.3320000000D-01 0.1000000000D+01 + Atom Si2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.145243533872 + 0.2500000000D-01 0.1000000000D+01 + Atom Si2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.145243533872 + 0.8230000000D-01 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 15 alpha electrons 13 beta electrons + nuclear repulsion energy 45.6824591020 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 16:57:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 1.24D-03 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Fri Apr 5 16:57:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 16:57:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -577.064681963725 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Fri Apr 5 16:57:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2010552. + IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993 + LenX= 33222993 LenY= 33219188 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -577.739282452272 + DIIS: error= 2.26D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -577.739282452272 IErMin= 1 ErrMin= 2.26D-02 + ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-02 BMatP= 3.94D-02 + IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.143 Goal= None Shift= 0.000 + GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.32D-03 MaxDP=4.54D-02 OVMax= 5.49D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -577.748937921263 Delta-E= -0.009655468991 Rises=F Damp=T + DIIS: error= 1.17D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -577.748937921263 IErMin= 2 ErrMin= 1.17D-02 + ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 3.94D-02 + IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 + Coeff-Com: -0.102D+01 0.202D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.898D+00 0.190D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.04D-03 MaxDP=3.65D-02 DE=-9.66D-03 OVMax= 2.61D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -577.759938290577 Delta-E= -0.011000369314 Rises=F Damp=F + DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -577.759938290577 IErMin= 3 ErrMin= 3.55D-03 + ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.03D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02 + Coeff-Com: -0.498D+00 0.956D+00 0.542D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.481D+00 0.922D+00 0.559D+00 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=4.26D-04 MaxDP=3.94D-03 DE=-1.10D-02 OVMax= 1.64D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -577.760586685818 Delta-E= -0.000648395241 Rises=F Damp=F + DIIS: error= 1.72D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -577.760586685818 IErMin= 4 ErrMin= 1.72D-03 + ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-05 BMatP= 3.31D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 + Coeff-Com: -0.326D-01 0.568D-01-0.791D+00 0.177D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.320D-01 0.558D-01-0.777D+00 0.175D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=4.26D-04 MaxDP=5.21D-03 DE=-6.48D-04 OVMax= 1.29D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -577.760799865840 Delta-E= -0.000213180022 Rises=F Damp=F + DIIS: error= 2.29D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -577.760799865840 IErMin= 5 ErrMin= 2.29D-04 + ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 7.97D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 + Coeff-Com: 0.248D-01-0.470D-01-0.181D-01-0.137D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.247D-01-0.469D-01-0.181D-01-0.137D+00 0.118D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=9.00D-05 MaxDP=1.02D-03 DE=-2.13D-04 OVMax= 2.67D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -577.760804995291 Delta-E= -0.000005129451 Rises=F Damp=F + DIIS: error= 7.48D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -577.760804995291 IErMin= 6 ErrMin= 7.48D-05 + ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01 + Coeff: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=2.00D-05 MaxDP=2.30D-04 DE=-5.13D-06 OVMax= 6.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -577.760805445067 Delta-E= -0.000000449776 Rises=F Damp=F + DIIS: error= 1.75D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -577.760805445067 IErMin= 7 ErrMin= 1.75D-05 + ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 1.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01 + Coeff-Com: 0.988D+00 + Coeff: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01 + Coeff: 0.988D+00 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=4.84D-06 MaxDP=8.11D-05 DE=-4.50D-07 OVMax= 1.35D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -577.760805469591 Delta-E= -0.000000024523 Rises=F Damp=F + DIIS: error= 4.82D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -577.760805469591 IErMin= 8 ErrMin= 4.82D-06 + ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00 + Coeff-Com: 0.138D+00 0.100D+01 + Coeff: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00 + Coeff: 0.138D+00 0.100D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=2.01D-06 MaxDP=2.56D-05 DE=-2.45D-08 OVMax= 5.00D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -577.760805472367 Delta-E= -0.000000002777 Rises=F Damp=F + DIIS: error= 9.20D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -577.760805472367 IErMin= 9 ErrMin= 9.20D-07 + ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 6.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01 + Coeff-Com: -0.622D-01-0.167D+00 0.121D+01 + Coeff: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01 + Coeff: -0.622D-01-0.167D+00 0.121D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=3.50D-06 DE=-2.78D-09 OVMax= 9.72D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -577.760805472446 Delta-E= -0.000000000079 Rises=F Damp=F + DIIS: error= 4.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -577.760805472446 IErMin=10 ErrMin= 4.02D-07 + ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 2.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02 + Coeff-Com: 0.141D-01 0.162D-01-0.268D+00 0.124D+01 + Coeff: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02 + Coeff: 0.141D-01 0.162D-01-0.268D+00 0.124D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=7.37D-08 MaxDP=7.57D-07 DE=-7.88D-11 OVMax= 3.00D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -577.760805472456 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 4.79D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -577.760805472456 IErMin=11 ErrMin= 4.79D-08 + ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-14 BMatP= 3.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03 + Coeff-Com: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01 + Coeff: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03 + Coeff: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.10D-07 DE=-1.05D-11 OVMax= 4.43D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -577.760805472456 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.22D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -577.760805472456 IErMin=12 ErrMin= 4.22D-09 + ErrMax= 4.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-16 BMatP= 5.78D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03 + Coeff-Com: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01 + Coeff: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03 + Coeff: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=2.26D-09 MaxDP=3.59D-08 DE= 2.27D-13 OVMax= 2.98D-08 + + SCF Done: E(ROHF) = -577.760805472 A.U. after 12 cycles + NFock= 12 Conv=0.23D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.776617536030D+02 PE=-1.470113665139D+03 EE= 2.690086469613D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 16:57:51 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.27D-06 + Largest core mixing into a valence orbital is 3.43D-06 + Largest valence mixing into a core orbital is 4.43D-06 + Largest core mixing into a valence orbital is 3.56D-06 + Range of M.O.s used for correlation: 3 54 + NBasis= 54 NAE= 15 NBE= 13 NFC= 2 NFV= 0 + NROrb= 52 NOA= 13 NOB= 11 NVA= 39 NVB= 41 + + **** Warning!!: The largest alpha MO coefficient is 0.11880363D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11879870D+02 + + Singles contribution to E2= -0.1916496589D-02 + Leave Link 801 at Fri Apr 5 16:57:52 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 13 LenV= 33303684 + LASXX= 96070 LTotXX= 96070 LenRXX= 206076 + LTotAB= 110006 MaxLAS= 644228 LenRXY= 0 + NonZer= 302146 LenScr= 786432 LnRSAI= 644228 + LnScr1= 1441792 LExtra= 0 Total= 3078528 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 11 LenV= 33303684 + LASXX= 84980 LTotXX= 84980 LenRXX= 138625 + LTotAB= 53645 MaxLAS= 545116 LenRXY= 0 + NonZer= 223605 LenScr= 720896 LnRSAI= 545116 + LnScr1= 1441792 LExtra= 0 Total= 2846429 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 11. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2435782062D-01 E2= -0.2992858535D-01 + alpha-beta T2 = 0.7293193655D-01 E2= -0.1106963165D+00 + beta-beta T2 = 0.3247566339D-02 E2= -0.6559550134D-02 + ANorm= 0.1050121175D+01 + E2 = -0.1491009486D+00 EUMP2 = -0.57790990642104D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.57776080547D+03 E(PMP2)= -0.57790990642D+03 + Leave Link 804 at Fri Apr 5 16:57:53 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + MP4(R+Q)= 0.32589622D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.7926835D-02 conv= 1.00D-05. + RLE energy= -0.1436156217 + E3= -0.26922070D-01 EROMP3= -0.57793682849D+03 + E4(SDQ)= -0.39070096D-02 ROMP4(SDQ)= -0.57794073550D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14340273 E(Corr)= -577.90420820 + NORM(A)= 0.10457493D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 3.9464676D-01 conv= 1.00D-05. + RLE energy= -0.1500544454 + DE(Corr)= -0.16959482 E(CORR)= -577.93040030 Delta=-2.62D-02 + NORM(A)= 0.10505283D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 3.2513704D-01 conv= 1.00D-05. + RLE energy= -0.1674486682 + DE(Corr)= -0.17131514 E(CORR)= -577.93212061 Delta=-1.72D-03 + NORM(A)= 0.10664046D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 1.4143852D-01 conv= 1.00D-05. + RLE energy= -0.1797764732 + DE(Corr)= -0.17621060 E(CORR)= -577.93701607 Delta=-4.90D-03 + NORM(A)= 0.10808570D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 9.4536881D-03 conv= 1.00D-05. + RLE energy= -0.1799941217 + DE(Corr)= -0.17985123 E(CORR)= -577.94065671 Delta=-3.64D-03 + NORM(A)= 0.10812801D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 3.1293587D-03 conv= 1.00D-05. + RLE energy= -0.1798910281 + DE(Corr)= -0.17991817 E(CORR)= -577.94072364 Delta=-6.69D-05 + NORM(A)= 0.10811994D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 1.0153161D-03 conv= 1.00D-05. + RLE energy= -0.1799078725 + DE(Corr)= -0.17989831 E(CORR)= -577.94070378 Delta= 1.99D-05 + NORM(A)= 0.10812352D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 3.3663077D-04 conv= 1.00D-05. + RLE energy= -0.1799028239 + DE(Corr)= -0.17990480 E(CORR)= -577.94071027 Delta=-6.49D-06 + NORM(A)= 0.10812267D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 1.1311471D-04 conv= 1.00D-05. + RLE energy= -0.1799019687 + DE(Corr)= -0.17990219 E(CORR)= -577.94070766 Delta= 2.61D-06 + NORM(A)= 0.10812262D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 4.3966011D-05 conv= 1.00D-05. + RLE energy= -0.1799021999 + DE(Corr)= -0.17990220 E(CORR)= -577.94070768 Delta=-1.72D-08 + NORM(A)= 0.10812265D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 1.8759820D-05 conv= 1.00D-05. + RLE energy= -0.1799022826 + DE(Corr)= -0.17990219 E(CORR)= -577.94070766 Delta= 1.36D-08 + NORM(A)= 0.10812269D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 6.2216028D-06 conv= 1.00D-05. + RLE energy= -0.1799023148 + DE(Corr)= -0.17990230 E(CORR)= -577.94070777 Delta=-1.05D-07 + NORM(A)= 0.10812270D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 2.3336413D-06 conv= 1.00D-05. + RLE energy= -0.1799023143 + DE(Corr)= -0.17990231 E(CORR)= -577.94070778 Delta=-1.36D-08 + NORM(A)= 0.10812270D+01 + CI/CC converged in 13 iterations to DelEn=-1.36D-08 Conv= 1.00D-07 ErrA1= 2.33D-06 Conv= 1.00D-05 + Largest amplitude= 7.83D-02 + Time for triples= 67.84 seconds. + T4(CCSD)= -0.87563934D-02 + T5(CCSD)= 0.62305482D-04 + CCSD(T)= -0.57794940187D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:02:24 2019, MaxMem= 33554432 cpu: 83.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143 + Alpha occ. eigenvalues -- -4.26143 -4.26132 -4.26132 -4.25574 -4.25480 + Alpha occ. eigenvalues -- -0.72712 -0.49639 -0.31168 -0.31168 -0.30817 + Alpha virt. eigenvalues -- 0.00956 0.00956 0.04489 0.06826 0.06995 + Alpha virt. eigenvalues -- 0.06995 0.07934 0.10283 0.10283 0.15018 + Alpha virt. eigenvalues -- 0.16363 0.16363 0.19431 0.23716 0.23716 + Alpha virt. eigenvalues -- 0.27094 0.27094 0.27732 0.35847 0.35847 + Alpha virt. eigenvalues -- 0.37303 0.51867 0.51867 0.55662 0.58056 + Alpha virt. eigenvalues -- 0.61452 0.61452 0.62654 0.62728 0.62728 + Alpha virt. eigenvalues -- 0.65267 0.65267 0.72099 0.72099 0.78299 + Alpha virt. eigenvalues -- 0.85445 0.85445 0.95622 1.18094 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143 + 1 1 Si 1S 0.70771 0.70771 -0.18722 -0.18710 -0.00079 + 2 2S -0.00222 -0.00216 0.73052 0.73189 0.00300 + 3 3S 0.00047 0.00072 0.02303 0.02831 -0.00099 + 4 4S -0.00036 -0.00172 -0.01131 -0.04221 -0.00112 + 5 5S 0.00010 -0.00021 0.00285 -0.00245 0.00070 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00003 -0.00002 -0.00244 -0.00229 0.70313 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.00003 -0.00078 -0.00143 0.01299 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00001 0.00097 0.00053 0.02190 -0.00239 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00001 0.00004 -0.00032 0.00041 0.00015 + 18 10D 0 -0.00002 -0.00002 -0.00040 -0.00027 -0.00056 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00001 -0.00029 -0.00045 -0.00640 0.00109 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.70771 -0.70771 -0.18722 0.18710 -0.00079 + 29 2S -0.00222 0.00216 0.73052 -0.73189 0.00300 + 30 3S 0.00047 -0.00072 0.02303 -0.02831 -0.00099 + 31 4S -0.00036 0.00172 -0.01131 0.04221 -0.00112 + 32 5S 0.00010 0.00021 0.00285 0.00245 0.00070 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00003 -0.00002 0.00244 -0.00229 -0.70313 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 -0.00003 0.00078 -0.00143 -0.01299 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00001 0.00097 -0.00053 0.02190 0.00239 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00001 0.00004 0.00032 0.00041 -0.00015 + 45 10D 0 -0.00002 0.00002 -0.00040 0.00027 -0.00056 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00001 0.00029 -0.00045 0.00640 0.00109 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -4.26143 -4.26132 -4.26132 -4.25574 -4.25480 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00068 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00255 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00097 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00207 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00580 + 6 6PX 0.00000 0.70297 0.00000 0.70294 0.00000 + 7 6PY 0.70297 0.00000 0.70294 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70357 + 9 7PX 0.00000 0.01444 0.00000 0.01481 0.00000 + 10 7PY 0.01444 0.00000 0.01481 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01329 + 12 8PX 0.00000 -0.00274 0.00000 -0.00511 0.00000 + 13 8PY -0.00274 0.00000 -0.00511 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00449 + 15 9PX 0.00000 0.00076 0.00000 0.00085 0.00000 + 16 9PY 0.00076 0.00000 0.00085 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00120 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00084 + 19 10D+1 0.00000 -0.00003 0.00000 -0.00047 0.00000 + 20 10D-1 -0.00003 0.00000 -0.00047 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00096 + 24 11D+1 0.00000 0.00001 0.00000 0.00181 0.00000 + 25 11D-1 0.00001 0.00000 0.00181 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00068 + 29 2S 0.00000 0.00000 0.00000 0.00000 -0.00255 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.00097 + 31 4S 0.00000 0.00000 0.00000 0.00000 -0.00207 + 32 5S 0.00000 0.00000 0.00000 0.00000 -0.00580 + 33 6PX 0.00000 0.70297 0.00000 -0.70294 0.00000 + 34 6PY 0.70297 0.00000 -0.70294 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70357 + 36 7PX 0.00000 0.01444 0.00000 -0.01481 0.00000 + 37 7PY 0.01444 0.00000 -0.01481 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.01329 + 39 8PX 0.00000 -0.00274 0.00000 0.00511 0.00000 + 40 8PY -0.00274 0.00000 0.00511 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00449 + 42 9PX 0.00000 0.00076 0.00000 -0.00085 0.00000 + 43 9PY 0.00076 0.00000 -0.00085 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00120 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00084 + 46 10D+1 0.00000 0.00003 0.00000 -0.00047 0.00000 + 47 10D-1 0.00003 0.00000 -0.00047 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00096 + 51 11D+1 0.00000 -0.00001 0.00000 0.00181 0.00000 + 52 11D-1 -0.00001 0.00000 0.00181 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -0.72712 -0.49639 -0.31168 -0.31168 -0.30817 + 1 1 Si 1S 0.04538 0.04641 0.01208 0.00000 0.00000 + 2 2S -0.18593 -0.18821 -0.04923 0.00000 0.00000 + 3 3S 0.34205 0.37005 0.10261 0.00000 0.00000 + 4 4S 0.26710 0.39254 0.22387 0.00000 0.00000 + 5 5S -0.00160 -0.02601 0.05291 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.13878 + 7 6PY 0.00000 0.00000 0.00000 -0.13878 0.00000 + 8 6PZ 0.05754 -0.05290 -0.16179 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.31328 + 10 7PY 0.00000 0.00000 0.00000 0.31328 0.00000 + 11 7PZ -0.11302 0.12256 0.37414 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.33577 + 13 8PY 0.00000 0.00000 0.00000 0.33577 0.00000 + 14 8PZ -0.04299 0.09848 0.31827 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.01744 + 16 9PY 0.00000 0.00000 0.00000 0.01744 0.00000 + 17 9PZ 0.00791 0.01361 0.01763 0.00000 0.00000 + 18 10D 0 0.03952 -0.01675 -0.04673 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.07295 + 20 10D-1 0.00000 0.00000 0.00000 -0.07295 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00382 -0.00124 -0.02298 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.04447 + 25 11D-1 0.00000 0.00000 0.00000 -0.04447 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.04538 -0.04641 0.01208 0.00000 0.00000 + 29 2S -0.18593 0.18821 -0.04923 0.00000 0.00000 + 30 3S 0.34205 -0.37005 0.10261 0.00000 0.00000 + 31 4S 0.26710 -0.39254 0.22387 0.00000 0.00000 + 32 5S -0.00160 0.02601 0.05291 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 -0.13878 + 34 6PY 0.00000 0.00000 0.00000 -0.13878 0.00000 + 35 6PZ -0.05754 -0.05290 0.16179 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.31328 + 37 7PY 0.00000 0.00000 0.00000 0.31328 0.00000 + 38 7PZ 0.11302 0.12256 -0.37414 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.33577 + 40 8PY 0.00000 0.00000 0.00000 0.33577 0.00000 + 41 8PZ 0.04299 0.09848 -0.31827 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.01744 + 43 9PY 0.00000 0.00000 0.00000 0.01744 0.00000 + 44 9PZ -0.00791 0.01361 -0.01763 0.00000 0.00000 + 45 10D 0 0.03952 0.01675 -0.04673 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.07295 + 47 10D-1 0.00000 0.00000 0.00000 0.07295 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00382 0.00124 -0.02298 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.04447 + 52 11D-1 0.00000 0.00000 0.00000 0.04447 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.00956 0.00956 0.04489 0.06826 0.06995 + 1 1 Si 1S 0.00000 0.00000 0.00878 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.05082 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.04401 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.55306 0.00000 0.00000 + 5 5S 0.00000 0.00000 4.47461 0.00000 0.00000 + 6 6PX -0.11188 0.00000 0.00000 0.03653 0.00000 + 7 6PY 0.00000 -0.11188 0.00000 0.00000 0.03653 + 8 6PZ 0.00000 0.00000 0.00693 0.00000 0.00000 + 9 7PX 0.25134 0.00000 0.00000 -0.05690 0.00000 + 10 7PY 0.00000 0.25134 0.00000 0.00000 -0.05690 + 11 7PZ 0.00000 0.00000 0.00380 0.00000 0.00000 + 12 8PX 0.42826 0.00000 0.00000 -0.36833 0.00000 + 13 8PY 0.00000 0.42826 0.00000 0.00000 -0.36833 + 14 8PZ 0.00000 0.00000 -0.79123 0.00000 0.00000 + 15 9PX 0.77141 0.00000 0.00000 0.67418 0.00000 + 16 9PY 0.00000 0.77141 0.00000 0.00000 0.67418 + 17 9PZ 0.00000 0.00000 -2.04752 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.01470 0.00000 0.00000 + 19 10D+1 0.03458 0.00000 0.00000 0.02916 0.00000 + 20 10D-1 0.00000 0.03458 0.00000 0.00000 0.02916 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.28367 0.00000 0.00000 + 24 11D+1 -0.03297 0.00000 0.00000 0.02552 0.00000 + 25 11D-1 0.00000 -0.03297 0.00000 0.00000 0.02552 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00878 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.05082 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.04401 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.55306 0.00000 0.00000 + 32 5S 0.00000 0.00000 -4.47461 0.00000 0.00000 + 33 6PX 0.11188 0.00000 0.00000 0.03653 0.00000 + 34 6PY 0.00000 0.11188 0.00000 0.00000 0.03653 + 35 6PZ 0.00000 0.00000 0.00693 0.00000 0.00000 + 36 7PX -0.25134 0.00000 0.00000 -0.05690 0.00000 + 37 7PY 0.00000 -0.25134 0.00000 0.00000 -0.05690 + 38 7PZ 0.00000 0.00000 0.00380 0.00000 0.00000 + 39 8PX -0.42826 0.00000 0.00000 -0.36833 0.00000 + 40 8PY 0.00000 -0.42826 0.00000 0.00000 -0.36833 + 41 8PZ 0.00000 0.00000 -0.79123 0.00000 0.00000 + 42 9PX -0.77141 0.00000 0.00000 0.67418 0.00000 + 43 9PY 0.00000 -0.77141 0.00000 0.00000 0.67418 + 44 9PZ 0.00000 0.00000 -2.04752 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.01470 0.00000 0.00000 + 46 10D+1 0.03458 0.00000 0.00000 -0.02916 0.00000 + 47 10D-1 0.00000 0.03458 0.00000 0.00000 -0.02916 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.28367 0.00000 0.00000 + 51 11D+1 -0.03297 0.00000 0.00000 -0.02552 0.00000 + 52 11D-1 0.00000 -0.03297 0.00000 0.00000 -0.02552 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (SGG)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.06995 0.07934 0.10283 0.10283 0.15018 + 1 1 Si 1S -0.01187 0.00231 0.00000 0.00000 -0.02147 + 2 2S 0.09171 -0.01765 0.00000 0.00000 0.06673 + 3 3S -0.00799 0.00161 0.00000 0.00000 -0.22731 + 4 4S -0.98113 0.40535 0.00000 0.00000 0.13537 + 5 5S 1.12063 0.06238 0.00000 0.00000 9.00643 + 6 6PX 0.00000 0.00000 0.00000 0.08817 0.00000 + 7 6PY 0.00000 0.00000 0.08817 0.00000 0.00000 + 8 6PZ 0.02501 0.02408 0.00000 0.00000 -0.04675 + 9 7PX 0.00000 0.00000 0.00000 -0.17966 0.00000 + 10 7PY 0.00000 0.00000 -0.17966 0.00000 0.00000 + 11 7PZ -0.04185 -0.05363 0.00000 0.00000 0.16500 + 12 8PX 0.00000 0.00000 0.00000 -0.52794 0.00000 + 13 8PY 0.00000 0.00000 -0.52794 0.00000 0.00000 + 14 8PZ -0.21769 -0.17817 0.00000 0.00000 -1.55166 + 15 9PX 0.00000 0.00000 0.00000 1.77255 0.00000 + 16 9PY 0.00000 0.00000 1.77255 0.00000 0.00000 + 17 9PZ 0.26860 1.41533 0.00000 0.00000 -2.60587 + 18 10D 0 -0.01440 0.05820 0.00000 0.00000 0.07736 + 19 10D+1 0.00000 0.00000 0.00000 0.00874 0.00000 + 20 10D-1 0.00000 0.00000 0.00874 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00685 -0.14594 0.00000 0.00000 0.70747 + 24 11D+1 0.00000 0.00000 0.00000 -0.21264 0.00000 + 25 11D-1 0.00000 0.00000 -0.21264 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S -0.01187 0.00231 0.00000 0.00000 0.02147 + 29 2S 0.09171 -0.01765 0.00000 0.00000 -0.06673 + 30 3S -0.00799 0.00161 0.00000 0.00000 0.22731 + 31 4S -0.98113 0.40535 0.00000 0.00000 -0.13537 + 32 5S 1.12063 0.06238 0.00000 0.00000 -9.00643 + 33 6PX 0.00000 0.00000 0.00000 -0.08817 0.00000 + 34 6PY 0.00000 0.00000 -0.08817 0.00000 0.00000 + 35 6PZ -0.02501 -0.02408 0.00000 0.00000 -0.04675 + 36 7PX 0.00000 0.00000 0.00000 0.17966 0.00000 + 37 7PY 0.00000 0.00000 0.17966 0.00000 0.00000 + 38 7PZ 0.04185 0.05363 0.00000 0.00000 0.16500 + 39 8PX 0.00000 0.00000 0.00000 0.52794 0.00000 + 40 8PY 0.00000 0.00000 0.52794 0.00000 0.00000 + 41 8PZ 0.21769 0.17817 0.00000 0.00000 -1.55166 + 42 9PX 0.00000 0.00000 0.00000 -1.77255 0.00000 + 43 9PY 0.00000 0.00000 -1.77255 0.00000 0.00000 + 44 9PZ -0.26860 -1.41533 0.00000 0.00000 -2.60587 + 45 10D 0 -0.01440 0.05820 0.00000 0.00000 -0.07736 + 46 10D+1 0.00000 0.00000 0.00000 0.00874 0.00000 + 47 10D-1 0.00000 0.00000 0.00874 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00685 -0.14594 0.00000 0.00000 -0.70747 + 51 11D+1 0.00000 0.00000 0.00000 -0.21264 0.00000 + 52 11D-1 0.00000 0.00000 -0.21264 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.16363 0.16363 0.19431 0.23716 0.23716 + 1 1 Si 1S 0.00000 0.00000 0.00610 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00993 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.12642 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.70409 0.00000 0.00000 + 5 5S 0.00000 0.00000 3.78494 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.02193 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02193 + 8 6PZ 0.00000 0.00000 0.08637 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.03059 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.03059 + 11 7PZ 0.00000 0.00000 -0.17957 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.45201 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.45201 + 14 8PZ 0.00000 0.00000 -0.74903 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.16563 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.16563 + 17 9PZ 0.00000 0.00000 -0.83759 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.05861 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.07530 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.07530 + 21 10D+2 0.04549 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.04549 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.37677 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.65018 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.65018 + 26 11D+2 0.56030 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.56030 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00610 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00993 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.12642 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.70409 0.00000 0.00000 + 32 5S 0.00000 0.00000 -3.78494 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.02193 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.02193 + 35 6PZ 0.00000 0.00000 0.08637 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.03059 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.03059 + 38 7PZ 0.00000 0.00000 -0.17957 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.45201 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.45201 + 41 8PZ 0.00000 0.00000 -0.74903 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.16563 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.16563 + 44 9PZ 0.00000 0.00000 -0.83759 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.05861 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.07530 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.07530 + 48 10D+2 0.04549 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.04549 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.37677 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.65018 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.65018 + 53 11D+2 0.56030 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.56030 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.27094 0.27094 0.27732 0.35847 0.35847 + 1 1 Si 1S 0.00000 0.00000 -0.00617 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.03419 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.18170 0.00000 0.00000 + 4 4S 0.00000 0.00000 1.51469 0.00000 0.00000 + 5 5S 0.00000 0.00000 -0.64919 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.07200 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.07200 + 8 6PZ 0.00000 0.00000 -0.04756 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.16844 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.16844 + 11 7PZ 0.00000 0.00000 0.13657 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -1.47484 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -1.47484 + 14 8PZ 0.00000 0.00000 -0.15425 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.90705 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.90705 + 17 9PZ 0.00000 0.00000 1.03227 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.07682 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 -0.03244 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03244 + 21 10D+2 0.01614 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.01614 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -1.09250 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 1.93505 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 1.93505 + 26 11D+2 0.95859 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.95859 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00617 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.03419 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.18170 0.00000 0.00000 + 31 4S 0.00000 0.00000 1.51469 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.64919 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.07200 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.07200 + 35 6PZ 0.00000 0.00000 0.04756 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.16844 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.16844 + 38 7PZ 0.00000 0.00000 -0.13657 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 1.47484 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 1.47484 + 41 8PZ 0.00000 0.00000 0.15425 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.90705 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.90705 + 44 9PZ 0.00000 0.00000 -1.03227 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.07682 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.03244 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03244 + 48 10D+2 -0.01614 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 -0.01614 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -1.09250 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 1.93505 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 1.93505 + 53 11D+2 -0.95859 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 -0.95859 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (SGU)--V (PIU)--V (PIU)--V (SGG)--V (SGG)--V + Eigenvalues -- 0.37303 0.51867 0.51867 0.55662 0.58056 + 1 1 Si 1S 0.01646 0.00000 0.00000 -0.06003 -0.02243 + 2 2S -0.22599 0.00000 0.00000 -0.14587 -0.13389 + 3 3S -0.17130 0.00000 0.00000 -1.39632 -0.69010 + 4 4S 5.35007 0.00000 0.00000 2.24551 -0.60739 + 5 5S 8.24332 0.00000 0.00000 -0.87420 0.42791 + 6 6PX 0.00000 -0.18470 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 -0.18470 0.00000 0.00000 + 8 6PZ 0.09325 0.00000 0.00000 0.10384 -0.09666 + 9 7PX 0.00000 0.86395 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.86395 0.00000 0.00000 + 11 7PZ -0.16542 0.00000 0.00000 -0.50196 0.68024 + 12 8PX 0.00000 -0.81451 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 -0.81451 0.00000 0.00000 + 14 8PZ -5.83393 0.00000 0.00000 0.67109 -1.05620 + 15 9PX 0.00000 0.28601 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.28601 0.00000 0.00000 + 17 9PZ -1.95162 0.00000 0.00000 -0.09629 -0.36390 + 18 10D 0 -0.05063 0.00000 0.00000 -0.05041 -0.44530 + 19 10D+1 0.00000 -0.30532 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 -0.30532 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 2.27964 0.00000 0.00000 -0.13906 1.35172 + 24 11D+1 0.00000 0.24252 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.24252 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S -0.01646 0.00000 0.00000 -0.06003 -0.02243 + 29 2S 0.22599 0.00000 0.00000 -0.14587 -0.13389 + 30 3S 0.17130 0.00000 0.00000 -1.39632 -0.69010 + 31 4S -5.35007 0.00000 0.00000 2.24551 -0.60739 + 32 5S -8.24332 0.00000 0.00000 -0.87420 0.42791 + 33 6PX 0.00000 -0.18470 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 -0.18470 0.00000 0.00000 + 35 6PZ 0.09325 0.00000 0.00000 -0.10384 0.09666 + 36 7PX 0.00000 0.86395 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.86395 0.00000 0.00000 + 38 7PZ -0.16542 0.00000 0.00000 0.50196 -0.68024 + 39 8PX 0.00000 -0.81451 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 -0.81451 0.00000 0.00000 + 41 8PZ -5.83393 0.00000 0.00000 -0.67109 1.05620 + 42 9PX 0.00000 0.28601 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.28601 0.00000 0.00000 + 44 9PZ -1.95162 0.00000 0.00000 0.09629 0.36390 + 45 10D 0 0.05063 0.00000 0.00000 -0.05041 -0.44530 + 46 10D+1 0.00000 0.30532 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.30532 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -2.27964 0.00000 0.00000 -0.13906 1.35172 + 51 11D+1 0.00000 -0.24252 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 -0.24252 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.61452 0.61452 0.62654 0.62728 0.62728 + 1 1 Si 1S 0.00000 0.00000 0.02684 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.00437 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.49465 0.00000 0.00000 + 4 4S 0.00000 0.00000 1.36404 0.00000 0.00000 + 5 5S 0.00000 0.00000 6.19949 0.00000 0.00000 + 6 6PX 0.00000 0.20542 0.00000 -0.10570 0.00000 + 7 6PY 0.20542 0.00000 0.00000 0.00000 -0.10570 + 8 6PZ 0.00000 0.00000 -0.17257 0.00000 0.00000 + 9 7PX 0.00000 -1.01031 0.00000 0.44745 0.00000 + 10 7PY -1.01031 0.00000 0.00000 0.00000 0.44745 + 11 7PZ 0.00000 0.00000 0.81970 0.00000 0.00000 + 12 8PX 0.00000 2.14546 0.00000 -0.49317 0.00000 + 13 8PY 2.14546 0.00000 0.00000 0.00000 -0.49317 + 14 8PZ 0.00000 0.00000 -3.77858 0.00000 0.00000 + 15 9PX 0.00000 -0.34746 0.00000 0.13261 0.00000 + 16 9PY -0.34746 0.00000 0.00000 0.00000 0.13261 + 17 9PZ 0.00000 0.00000 -1.28593 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.41152 0.00000 0.00000 + 19 10D+1 0.00000 -0.12994 0.00000 0.71070 0.00000 + 20 10D-1 -0.12994 0.00000 0.00000 0.00000 0.71070 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.64174 0.00000 0.00000 + 24 11D+1 0.00000 -0.88327 0.00000 -0.55796 0.00000 + 25 11D-1 -0.88327 0.00000 0.00000 0.00000 -0.55796 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.02684 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00437 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.49465 0.00000 0.00000 + 31 4S 0.00000 0.00000 -1.36404 0.00000 0.00000 + 32 5S 0.00000 0.00000 -6.19949 0.00000 0.00000 + 33 6PX 0.00000 -0.20542 0.00000 -0.10570 0.00000 + 34 6PY -0.20542 0.00000 0.00000 0.00000 -0.10570 + 35 6PZ 0.00000 0.00000 -0.17257 0.00000 0.00000 + 36 7PX 0.00000 1.01031 0.00000 0.44745 0.00000 + 37 7PY 1.01031 0.00000 0.00000 0.00000 0.44745 + 38 7PZ 0.00000 0.00000 0.81970 0.00000 0.00000 + 39 8PX 0.00000 -2.14546 0.00000 -0.49317 0.00000 + 40 8PY -2.14546 0.00000 0.00000 0.00000 -0.49317 + 41 8PZ 0.00000 0.00000 -3.77858 0.00000 0.00000 + 42 9PX 0.00000 0.34746 0.00000 0.13261 0.00000 + 43 9PY 0.34746 0.00000 0.00000 0.00000 0.13261 + 44 9PZ 0.00000 0.00000 -1.28593 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.41152 0.00000 0.00000 + 46 10D+1 0.00000 -0.12994 0.00000 -0.71070 0.00000 + 47 10D-1 -0.12994 0.00000 0.00000 0.00000 -0.71070 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.64174 0.00000 0.00000 + 51 11D+1 0.00000 -0.88327 0.00000 0.55796 0.00000 + 52 11D-1 -0.88327 0.00000 0.00000 0.00000 0.55796 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V + Eigenvalues -- 0.65267 0.65267 0.72099 0.72099 0.78299 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.03354 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.10379 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.84454 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.83194 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.16773 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.11231 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.68796 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.65376 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.36622 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.64859 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.82757 0.00000 0.87522 0.00000 0.00000 + 22 10D-2 0.00000 0.82757 0.00000 0.87522 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.15538 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.43697 0.00000 -0.63947 0.00000 0.00000 + 27 11D-2 0.00000 -0.43697 0.00000 -0.63947 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.03354 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.10379 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.84454 + 31 4S 0.00000 0.00000 0.00000 0.00000 -0.83194 + 32 5S 0.00000 0.00000 0.00000 0.00000 0.16773 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11231 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.68796 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.65376 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.36622 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.64859 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.82757 0.00000 -0.87522 0.00000 0.00000 + 49 10D-2 0.00000 0.82757 0.00000 -0.87522 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.15538 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 -0.43697 0.00000 0.63947 0.00000 0.00000 + 54 11D-2 0.00000 -0.43697 0.00000 0.63947 0.00000 + 51 52 53 54 + (PIG)--V (PIG)--V (SGU)--V (SGU)--V + Eigenvalues -- 0.85445 0.85445 0.95622 1.18094 + 1 1 Si 1S 0.00000 0.00000 -0.06784 -0.06006 + 2 2S 0.00000 0.00000 -0.38640 -0.67809 + 3 3S 0.00000 0.00000 -2.03939 -2.47116 + 4 4S 0.00000 0.00000 8.34302 11.87992 + 5 5S 0.00000 0.00000 4.35332 3.86327 + 6 6PX 0.05427 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.05427 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.16393 0.08757 + 9 7PX -0.24881 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.24881 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.85500 -0.32682 + 12 8PX 0.70849 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.70849 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -6.37078 -8.29470 + 15 9PX 0.39304 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.39304 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.94476 -0.72132 + 18 10D 0 0.00000 0.00000 -0.48483 1.26397 + 19 10D+1 0.99243 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.99243 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 2.03728 2.05016 + 24 11D+1 -0.97946 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 -0.97946 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.06784 0.06006 + 29 2S 0.00000 0.00000 0.38640 0.67809 + 30 3S 0.00000 0.00000 2.03939 2.47116 + 31 4S 0.00000 0.00000 -8.34302 -11.87992 + 32 5S 0.00000 0.00000 -4.35332 -3.86327 + 33 6PX -0.05427 0.00000 0.00000 0.00000 + 34 6PY 0.00000 -0.05427 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.16393 0.08757 + 36 7PX 0.24881 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.24881 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.85500 -0.32682 + 39 8PX -0.70849 0.00000 0.00000 0.00000 + 40 8PY 0.00000 -0.70849 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -6.37078 -8.29470 + 42 9PX -0.39304 0.00000 0.00000 0.00000 + 43 9PY 0.00000 -0.39304 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.94476 -0.72132 + 45 10D 0 0.00000 0.00000 0.48483 -1.26397 + 46 10D+1 0.99243 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.99243 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -2.03728 -2.05016 + 51 11D+1 -0.97946 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.97946 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07613 + 2 2S -0.29457 1.14176 + 3 3S 0.02517 -0.10076 0.26580 + 4 4S 0.04158 -0.17371 0.25813 0.27746 + 5 5S -0.00080 0.00289 -0.00476 0.00129 0.00353 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00198 0.00767 -0.01800 -0.04082 -0.00270 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00545 -0.02202 0.04500 0.10176 0.01688 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00297 -0.00982 0.05503 0.09748 0.01427 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00121 -0.00484 0.00956 0.01139 0.00056 + 18 10D 0 0.00054 -0.00239 0.00251 -0.00647 -0.00211 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00091 -0.00435 -0.00170 -0.00433 -0.00117 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00009 -0.00017 0.00040 -0.00821 0.00101 + 29 2S -0.00017 -0.00043 -0.00289 0.03582 -0.00335 + 30 3S 0.00040 -0.00289 -0.00969 -0.02999 0.01465 + 31 4S -0.00821 0.03582 -0.02999 -0.03429 0.02148 + 32 5S 0.00101 -0.00335 0.01465 0.02148 0.00209 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00306 0.01249 -0.02265 0.00240 0.01363 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00639 -0.02614 0.04560 -0.00537 -0.02309 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00064 0.00477 0.01910 -0.02204 -0.01955 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00004 0.00031 0.00054 -0.00074 -0.00128 + 45 10D 0 0.00203 -0.00829 0.01492 0.00666 -0.00297 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00096 0.00454 -0.00042 -0.00391 -0.00128 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.00755 + 7 6PY 0.00000 1.00755 + 8 6PZ 0.00000 0.00000 1.02171 + 9 7PX -0.02292 0.00000 0.00000 0.09858 + 10 7PY 0.00000 -0.02292 0.00000 0.00000 0.09858 + 11 7PZ 0.00000 0.00000 -0.05503 0.00000 0.00000 + 12 8PX -0.05211 0.00000 0.00000 0.10508 0.00000 + 13 8PY 0.00000 -0.05211 0.00000 0.00000 0.10508 + 14 8PZ 0.00000 0.00000 -0.06406 0.00000 0.00000 + 15 9PX -0.00129 0.00000 0.00000 0.00549 0.00000 + 16 9PY 0.00000 -0.00129 0.00000 0.00000 0.00549 + 17 9PZ 0.00000 0.00000 -0.00385 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00974 0.00000 0.00000 + 19 10D+1 0.00977 0.00000 0.00000 -0.02286 0.00000 + 20 10D-1 0.00000 0.00977 0.00000 0.00000 -0.02286 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00546 0.00000 0.00000 + 24 11D+1 0.00745 0.00000 0.00000 -0.01391 0.00000 + 25 11D-1 0.00000 0.00745 0.00000 0.00000 -0.01391 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00306 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.01249 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.02265 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00240 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.01363 0.00000 0.00000 + 33 6PX 0.01929 0.00000 0.00000 -0.04374 0.00000 + 34 6PY 0.00000 0.01929 0.00000 0.00000 -0.04374 + 35 6PZ 0.00000 0.00000 -0.02607 0.00000 0.00000 + 36 7PX -0.04374 0.00000 0.00000 0.09814 0.00000 + 37 7PY 0.00000 -0.04374 0.00000 0.00000 0.09814 + 38 7PZ 0.00000 0.00000 0.06077 0.00000 0.00000 + 39 8PX -0.04493 0.00000 0.00000 0.10523 0.00000 + 40 8PY 0.00000 -0.04493 0.00000 0.00000 0.10523 + 41 8PZ 0.00000 0.00000 0.04723 0.00000 0.00000 + 42 9PX -0.00248 0.00000 0.00000 0.00546 0.00000 + 43 9PY 0.00000 -0.00248 0.00000 0.00000 0.00546 + 44 9PZ 0.00000 0.00000 0.00072 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00915 0.00000 0.00000 + 46 10D+1 -0.01044 0.00000 0.00000 0.02285 0.00000 + 47 10D-1 0.00000 -0.01044 0.00000 0.00000 0.02285 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00395 0.00000 0.00000 + 51 11D+1 -0.00491 0.00000 0.00000 0.01396 0.00000 + 52 11D-1 0.00000 -0.00491 0.00000 0.00000 0.01396 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.16812 + 12 8PX 0.00000 0.11277 + 13 8PY 0.00000 0.00000 0.11277 + 14 8PZ 0.13588 0.00000 0.00000 0.11335 + 15 9PX 0.00000 0.00585 0.00000 0.00000 0.00031 + 16 9PY 0.00000 0.00000 0.00585 0.00000 0.00000 + 17 9PZ 0.00736 0.00000 0.00000 0.00662 0.00000 + 18 10D 0 -0.02402 0.00000 0.00000 -0.01822 0.00000 + 19 10D+1 0.00000 -0.02449 0.00000 0.00000 -0.00127 + 20 10D-1 0.00000 0.00000 -0.02449 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00915 0.00000 0.00000 -0.00775 0.00000 + 24 11D+1 0.00000 -0.01494 0.00000 0.00000 -0.00077 + 25 11D-1 0.00000 0.00000 -0.01494 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S -0.00639 0.00000 0.00000 0.00064 0.00000 + 29 2S 0.02614 0.00000 0.00000 -0.00477 0.00000 + 30 3S -0.04560 0.00000 0.00000 -0.01910 0.00000 + 31 4S 0.00537 0.00000 0.00000 0.02204 0.00000 + 32 5S 0.02309 0.00000 0.00000 0.01955 0.00000 + 33 6PX 0.00000 -0.04493 0.00000 0.00000 -0.00248 + 34 6PY 0.00000 0.00000 -0.04493 0.00000 0.00000 + 35 6PZ 0.06077 0.00000 0.00000 0.04723 0.00000 + 36 7PX 0.00000 0.10523 0.00000 0.00000 0.00546 + 37 7PY 0.00000 0.00000 0.10523 0.00000 0.00000 + 38 7PZ -0.13773 0.00000 0.00000 -0.11193 0.00000 + 39 8PX 0.00000 0.11272 0.00000 0.00000 0.00586 + 40 8PY 0.00000 0.00000 0.11272 0.00000 0.00000 + 41 8PZ -0.11193 0.00000 0.00000 -0.09295 0.00000 + 42 9PX 0.00000 0.00586 0.00000 0.00000 0.00030 + 43 9PY 0.00000 0.00000 0.00586 0.00000 0.00000 + 44 9PZ -0.00405 0.00000 0.00000 -0.00392 0.00000 + 45 10D 0 -0.01989 0.00000 0.00000 -0.01492 0.00000 + 46 10D+1 0.00000 0.02450 0.00000 0.00000 0.00127 + 47 10D-1 0.00000 0.00000 0.02450 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00889 0.00000 0.00000 -0.00721 0.00000 + 51 11D+1 0.00000 0.01492 0.00000 0.00000 0.00078 + 52 11D-1 0.00000 0.00000 0.01492 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00031 + 17 9PZ 0.00000 0.00056 + 18 10D 0 0.00000 -0.00074 0.00403 + 19 10D+1 0.00000 0.00000 0.00000 0.00532 + 20 10D-1 -0.00127 0.00000 0.00000 0.00000 0.00532 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00040 0.00125 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00324 0.00000 + 25 11D-1 -0.00077 0.00000 0.00000 0.00000 0.00324 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00004 0.00203 0.00000 0.00000 + 29 2S 0.00000 -0.00031 -0.00829 0.00000 0.00000 + 30 3S 0.00000 -0.00054 0.01492 0.00000 0.00000 + 31 4S 0.00000 0.00074 0.00666 0.00000 0.00000 + 32 5S 0.00000 0.00128 -0.00297 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.01044 0.00000 + 34 6PY -0.00248 0.00000 0.00000 0.00000 0.01044 + 35 6PZ 0.00000 0.00072 -0.00915 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.02285 0.00000 + 37 7PY 0.00546 0.00000 0.00000 0.00000 -0.02285 + 38 7PZ 0.00000 -0.00405 0.01989 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.02450 0.00000 + 40 8PY 0.00586 0.00000 0.00000 0.00000 -0.02450 + 41 8PZ 0.00000 -0.00392 0.01492 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00127 0.00000 + 43 9PY 0.00030 0.00000 0.00000 0.00000 -0.00127 + 44 9PZ 0.00000 -0.00019 0.00028 0.00000 0.00000 + 45 10D 0 0.00000 -0.00028 0.00346 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00532 0.00000 + 47 10D-1 0.00127 0.00000 0.00000 0.00000 -0.00532 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.00035 0.00120 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00325 0.00000 + 52 11D-1 0.00078 0.00000 0.00000 0.00000 -0.00325 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00059 + 24 11D+1 0.00000 0.00000 0.00000 0.00198 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00198 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00096 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00454 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00042 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00391 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00128 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00491 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00491 + 35 6PZ 0.00000 0.00000 -0.00395 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.01396 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.01396 + 38 7PZ 0.00000 0.00000 0.00889 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.01492 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.01492 + 41 8PZ 0.00000 0.00000 0.00721 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00078 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00078 + 44 9PZ 0.00000 0.00000 0.00035 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00120 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00325 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00325 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00050 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00197 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00197 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 1.07613 + 29 2S 0.00000 0.00000 -0.29457 1.14176 + 30 3S 0.00000 0.00000 0.02517 -0.10076 0.26580 + 31 4S 0.00000 0.00000 0.04158 -0.17371 0.25813 + 32 5S 0.00000 0.00000 -0.00080 0.00289 -0.00476 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00198 -0.00767 0.01800 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00545 0.02202 -0.04500 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00297 0.00982 -0.05503 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00121 0.00484 -0.00956 + 45 10D 0 0.00000 0.00000 0.00054 -0.00239 0.00251 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00091 -0.00435 -0.00170 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.27746 + 32 5S 0.00129 0.00353 + 33 6PX 0.00000 0.00000 1.00755 + 34 6PY 0.00000 0.00000 0.00000 1.00755 + 35 6PZ 0.04082 0.00270 0.00000 0.00000 1.02171 + 36 7PX 0.00000 0.00000 -0.02292 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.02292 0.00000 + 38 7PZ -0.10176 -0.01688 0.00000 0.00000 -0.05503 + 39 8PX 0.00000 0.00000 -0.05211 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.05211 0.00000 + 41 8PZ -0.09748 -0.01427 0.00000 0.00000 -0.06406 + 42 9PX 0.00000 0.00000 -0.00129 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00129 0.00000 + 44 9PZ -0.01139 -0.00056 0.00000 0.00000 -0.00385 + 45 10D 0 -0.00647 -0.00211 0.00000 0.00000 -0.00974 + 46 10D+1 0.00000 0.00000 -0.00977 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 -0.00977 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00433 -0.00117 0.00000 0.00000 -0.00546 + 51 11D+1 0.00000 0.00000 -0.00745 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00745 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.09858 + 37 7PY 0.00000 0.09858 + 38 7PZ 0.00000 0.00000 0.16812 + 39 8PX 0.10508 0.00000 0.00000 0.11277 + 40 8PY 0.00000 0.10508 0.00000 0.00000 0.11277 + 41 8PZ 0.00000 0.00000 0.13588 0.00000 0.00000 + 42 9PX 0.00549 0.00000 0.00000 0.00585 0.00000 + 43 9PY 0.00000 0.00549 0.00000 0.00000 0.00585 + 44 9PZ 0.00000 0.00000 0.00736 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.02402 0.00000 0.00000 + 46 10D+1 0.02286 0.00000 0.00000 0.02449 0.00000 + 47 10D-1 0.00000 0.02286 0.00000 0.00000 0.02449 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00915 0.00000 0.00000 + 51 11D+1 0.01391 0.00000 0.00000 0.01494 0.00000 + 52 11D-1 0.00000 0.01391 0.00000 0.00000 0.01494 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.11335 + 42 9PX 0.00000 0.00031 + 43 9PY 0.00000 0.00000 0.00031 + 44 9PZ 0.00662 0.00000 0.00000 0.00056 + 45 10D 0 0.01822 0.00000 0.00000 0.00074 0.00403 + 46 10D+1 0.00000 0.00127 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00127 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00775 0.00000 0.00000 0.00040 0.00125 + 51 11D+1 0.00000 0.00077 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00077 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00532 + 47 10D-1 0.00000 0.00532 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00059 + 51 11D+1 0.00324 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00324 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00198 + 52 11D-1 0.00000 0.00198 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07613 + 2 2S -0.29457 1.14176 + 3 3S 0.02517 -0.10076 0.26580 + 4 4S 0.04158 -0.17371 0.25813 0.27746 + 5 5S -0.00080 0.00289 -0.00476 0.00129 0.00353 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00198 0.00767 -0.01800 -0.04082 -0.00270 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00545 -0.02202 0.04500 0.10176 0.01688 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00297 -0.00982 0.05503 0.09748 0.01427 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00121 -0.00484 0.00956 0.01139 0.00056 + 18 10D 0 0.00054 -0.00239 0.00251 -0.00647 -0.00211 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00091 -0.00435 -0.00170 -0.00433 -0.00117 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00009 -0.00017 0.00040 -0.00821 0.00101 + 29 2S -0.00017 -0.00043 -0.00289 0.03582 -0.00335 + 30 3S 0.00040 -0.00289 -0.00969 -0.02999 0.01465 + 31 4S -0.00821 0.03582 -0.02999 -0.03429 0.02148 + 32 5S 0.00101 -0.00335 0.01465 0.02148 0.00209 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00306 0.01249 -0.02265 0.00240 0.01363 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00639 -0.02614 0.04560 -0.00537 -0.02309 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00064 0.00477 0.01910 -0.02204 -0.01955 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00004 0.00031 0.00054 -0.00074 -0.00128 + 45 10D 0 0.00203 -0.00829 0.01492 0.00666 -0.00297 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00096 0.00454 -0.00042 -0.00391 -0.00128 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.98829 + 7 6PY 0.00000 0.98829 + 8 6PZ 0.00000 0.00000 1.02171 + 9 7PX 0.02056 0.00000 0.00000 0.00043 + 10 7PY 0.00000 0.02056 0.00000 0.00000 0.00043 + 11 7PZ 0.00000 0.00000 -0.05503 0.00000 0.00000 + 12 8PX -0.00551 0.00000 0.00000 -0.00012 0.00000 + 13 8PY 0.00000 -0.00551 0.00000 0.00000 -0.00012 + 14 8PZ 0.00000 0.00000 -0.06406 0.00000 0.00000 + 15 9PX 0.00113 0.00000 0.00000 0.00002 0.00000 + 16 9PY 0.00000 0.00113 0.00000 0.00000 0.00002 + 17 9PZ 0.00000 0.00000 -0.00385 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00974 0.00000 0.00000 + 19 10D+1 -0.00035 0.00000 0.00000 -0.00001 0.00000 + 20 10D-1 0.00000 -0.00035 0.00000 0.00000 -0.00001 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00546 0.00000 0.00000 + 24 11D+1 0.00128 0.00000 0.00000 0.00003 0.00000 + 25 11D-1 0.00000 0.00128 0.00000 0.00000 0.00003 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00306 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.01249 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.02265 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00240 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.01363 0.00000 0.00000 + 33 6PX 0.00003 0.00000 0.00000 -0.00026 0.00000 + 34 6PY 0.00000 0.00003 0.00000 0.00000 -0.00026 + 35 6PZ 0.00000 0.00000 -0.02607 0.00000 0.00000 + 36 7PX -0.00026 0.00000 0.00000 -0.00001 0.00000 + 37 7PY 0.00000 -0.00026 0.00000 0.00000 -0.00001 + 38 7PZ 0.00000 0.00000 0.06077 0.00000 0.00000 + 39 8PX 0.00166 0.00000 0.00000 0.00004 0.00000 + 40 8PY 0.00000 0.00166 0.00000 0.00000 0.00004 + 41 8PZ 0.00000 0.00000 0.04723 0.00000 0.00000 + 42 9PX -0.00006 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 -0.00006 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00072 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00915 0.00000 0.00000 + 46 10D+1 -0.00031 0.00000 0.00000 -0.00001 0.00000 + 47 10D-1 0.00000 -0.00031 0.00000 0.00000 -0.00001 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00395 0.00000 0.00000 + 51 11D+1 0.00126 0.00000 0.00000 0.00003 0.00000 + 52 11D-1 0.00000 0.00126 0.00000 0.00000 0.00003 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.16812 + 12 8PX 0.00000 0.00003 + 13 8PY 0.00000 0.00000 0.00003 + 14 8PZ 0.13588 0.00000 0.00000 0.11335 + 15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 17 9PZ 0.00736 0.00000 0.00000 0.00662 0.00000 + 18 10D 0 -0.02402 0.00000 0.00000 -0.01822 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00915 0.00000 0.00000 -0.00775 0.00000 + 24 11D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S -0.00639 0.00000 0.00000 0.00064 0.00000 + 29 2S 0.02614 0.00000 0.00000 -0.00477 0.00000 + 30 3S -0.04560 0.00000 0.00000 -0.01910 0.00000 + 31 4S 0.00537 0.00000 0.00000 0.02204 0.00000 + 32 5S 0.02309 0.00000 0.00000 0.01955 0.00000 + 33 6PX 0.00000 0.00166 0.00000 0.00000 -0.00006 + 34 6PY 0.00000 0.00000 0.00166 0.00000 0.00000 + 35 6PZ 0.06077 0.00000 0.00000 0.04723 0.00000 + 36 7PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 38 7PZ -0.13773 0.00000 0.00000 -0.11193 0.00000 + 39 8PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 41 8PZ -0.11193 0.00000 0.00000 -0.09295 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00405 0.00000 0.00000 -0.00392 0.00000 + 45 10D 0 -0.01989 0.00000 0.00000 -0.01492 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00889 0.00000 0.00000 -0.00721 0.00000 + 51 11D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00056 + 18 10D 0 0.00000 -0.00074 0.00403 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00040 0.00125 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00004 0.00203 0.00000 0.00000 + 29 2S 0.00000 -0.00031 -0.00829 0.00000 0.00000 + 30 3S 0.00000 -0.00054 0.01492 0.00000 0.00000 + 31 4S 0.00000 0.00074 0.00666 0.00000 0.00000 + 32 5S 0.00000 0.00128 -0.00297 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00031 0.00000 + 34 6PY -0.00006 0.00000 0.00000 0.00000 0.00031 + 35 6PZ 0.00000 0.00072 -0.00915 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 38 7PZ 0.00000 -0.00405 0.01989 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 -0.00392 0.01492 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 -0.00019 0.00028 0.00000 0.00000 + 45 10D 0 0.00000 -0.00028 0.00346 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.00035 0.00120 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00059 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00096 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00454 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00042 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00391 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00128 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00126 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00126 + 35 6PZ 0.00000 0.00000 -0.00395 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 38 7PZ 0.00000 0.00000 0.00889 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 8PZ 0.00000 0.00000 0.00721 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00035 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00120 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00050 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 1.07613 + 29 2S 0.00000 0.00000 -0.29457 1.14176 + 30 3S 0.00000 0.00000 0.02517 -0.10076 0.26580 + 31 4S 0.00000 0.00000 0.04158 -0.17371 0.25813 + 32 5S 0.00000 0.00000 -0.00080 0.00289 -0.00476 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00198 -0.00767 0.01800 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.00545 0.02202 -0.04500 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -0.00297 0.00982 -0.05503 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.00121 0.00484 -0.00956 + 45 10D 0 0.00000 0.00000 0.00054 -0.00239 0.00251 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00091 -0.00435 -0.00170 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.27746 + 32 5S 0.00129 0.00353 + 33 6PX 0.00000 0.00000 0.98829 + 34 6PY 0.00000 0.00000 0.00000 0.98829 + 35 6PZ 0.04082 0.00270 0.00000 0.00000 1.02171 + 36 7PX 0.00000 0.00000 0.02056 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.02056 0.00000 + 38 7PZ -0.10176 -0.01688 0.00000 0.00000 -0.05503 + 39 8PX 0.00000 0.00000 -0.00551 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.00551 0.00000 + 41 8PZ -0.09748 -0.01427 0.00000 0.00000 -0.06406 + 42 9PX 0.00000 0.00000 0.00113 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00113 0.00000 + 44 9PZ -0.01139 -0.00056 0.00000 0.00000 -0.00385 + 45 10D 0 -0.00647 -0.00211 0.00000 0.00000 -0.00974 + 46 10D+1 0.00000 0.00000 0.00035 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00035 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00433 -0.00117 0.00000 0.00000 -0.00546 + 51 11D+1 0.00000 0.00000 -0.00128 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00128 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.00043 + 37 7PY 0.00000 0.00043 + 38 7PZ 0.00000 0.00000 0.16812 + 39 8PX -0.00012 0.00000 0.00000 0.00003 + 40 8PY 0.00000 -0.00012 0.00000 0.00000 0.00003 + 41 8PZ 0.00000 0.00000 0.13588 0.00000 0.00000 + 42 9PX 0.00002 0.00000 0.00000 -0.00001 0.00000 + 43 9PY 0.00000 0.00002 0.00000 0.00000 -0.00001 + 44 9PZ 0.00000 0.00000 0.00736 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.02402 0.00000 0.00000 + 46 10D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00915 0.00000 0.00000 + 51 11D+1 -0.00003 0.00000 0.00000 0.00001 0.00000 + 52 11D-1 0.00000 -0.00003 0.00000 0.00000 0.00001 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.11335 + 42 9PX 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 + 44 9PZ 0.00662 0.00000 0.00000 0.00056 + 45 10D 0 0.01822 0.00000 0.00000 0.00074 0.00403 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00775 0.00000 0.00000 0.00040 0.00125 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00000 + 47 10D-1 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00059 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00000 + 52 11D-1 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15226 + 2 2S -0.15357 2.28352 + 3 3S -0.00146 -0.03732 0.53160 + 4 4S 0.00298 -0.09220 0.44056 0.55493 + 5 5S -0.00003 0.00075 -0.00515 0.00213 0.00705 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 -0.00011 0.00002 + 29 2S 0.00000 0.00000 -0.00006 0.00377 -0.00047 + 30 3S 0.00000 -0.00006 -0.00242 -0.01539 0.00930 + 31 4S -0.00011 0.00377 -0.01539 -0.02929 0.02269 + 32 5S 0.00002 -0.00047 0.00930 0.02269 0.00309 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00049 0.00011 0.00030 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00002 -0.00102 0.01726 -0.00251 -0.00574 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00002 0.00127 0.01847 -0.02510 -0.01477 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00005 0.00040 -0.00082 -0.00150 + 45 10D 0 0.00003 -0.00094 0.00747 0.00223 -0.00023 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00005 0.00167 -0.00043 -0.00342 -0.00041 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.99584 + 7 6PY 0.00000 1.99584 + 8 6PZ 0.00000 0.00000 2.04342 + 9 7PX -0.00069 0.00000 0.00000 0.09900 + 10 7PY 0.00000 -0.00069 0.00000 0.00000 0.09900 + 11 7PZ 0.00000 0.00000 -0.03230 0.00000 0.00000 + 12 8PX -0.00464 0.00000 0.00000 0.06666 0.00000 + 13 8PY 0.00000 -0.00464 0.00000 0.00000 0.06666 + 14 8PZ 0.00000 0.00000 -0.01033 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00113 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00113 + 17 9PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00049 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00011 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00030 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00012 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00012 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX -0.00012 0.00000 0.00000 0.00608 0.00000 + 37 7PY 0.00000 -0.00012 0.00000 0.00000 0.00608 + 38 7PZ 0.00000 0.00000 -0.00261 0.00000 0.00000 + 39 8PX -0.00075 0.00000 0.00000 0.01917 0.00000 + 40 8PY 0.00000 -0.00075 0.00000 0.00000 0.01917 + 41 8PZ 0.00000 0.00000 -0.00339 0.00000 0.00000 + 42 9PX -0.00003 0.00000 0.00000 0.00073 0.00000 + 43 9PY 0.00000 -0.00003 0.00000 0.00000 0.00073 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00091 0.00000 0.00000 + 46 10D+1 -0.00014 0.00000 0.00000 0.00377 0.00000 + 47 10D-1 0.00000 -0.00014 0.00000 0.00000 0.00377 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00017 0.00000 0.00000 + 51 11D+1 -0.00015 0.00000 0.00000 0.00500 0.00000 + 52 11D-1 0.00000 -0.00015 0.00000 0.00000 0.00500 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.33625 + 12 8PX 0.00000 0.11281 + 13 8PY 0.00000 0.00000 0.11281 + 14 8PZ 0.17259 0.00000 0.00000 0.22669 + 15 9PX 0.00000 0.00368 0.00000 0.00000 0.00031 + 16 9PY 0.00000 0.00000 0.00368 0.00000 0.00000 + 17 9PZ 0.00303 0.00000 0.00000 0.00834 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00002 0.00000 0.00000 -0.00002 0.00000 + 29 2S -0.00102 0.00000 0.00000 0.00127 0.00000 + 30 3S 0.01726 0.00000 0.00000 0.01847 0.00000 + 31 4S -0.00251 0.00000 0.00000 -0.02510 0.00000 + 32 5S -0.00574 0.00000 0.00000 -0.01477 0.00000 + 33 6PX 0.00000 -0.00075 0.00000 0.00000 -0.00003 + 34 6PY 0.00000 0.00000 -0.00075 0.00000 0.00000 + 35 6PZ -0.00261 0.00000 0.00000 -0.00339 0.00000 + 36 7PX 0.00000 0.01917 0.00000 0.00000 0.00073 + 37 7PY 0.00000 0.00000 0.01917 0.00000 0.00000 + 38 7PZ 0.07683 0.00000 0.00000 0.06105 0.00000 + 39 8PX 0.00000 0.05029 0.00000 0.00000 0.00258 + 40 8PY 0.00000 0.00000 0.05029 0.00000 0.00000 + 41 8PZ 0.06105 0.00000 0.00000 0.05093 0.00000 + 42 9PX 0.00000 0.00258 0.00000 0.00000 0.00024 + 43 9PY 0.00000 0.00000 0.00258 0.00000 0.00000 + 44 9PZ -0.00016 0.00000 0.00000 -0.00098 0.00000 + 45 10D 0 0.01245 0.00000 0.00000 0.00167 0.00000 + 46 10D+1 0.00000 0.00532 0.00000 0.00000 0.00007 + 47 10D-1 0.00000 0.00000 0.00532 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00139 0.00000 0.00000 -0.00211 0.00000 + 51 11D+1 0.00000 0.00866 0.00000 0.00000 0.00021 + 52 11D-1 0.00000 0.00000 0.00866 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00031 + 17 9PZ 0.00000 0.00112 + 18 10D 0 0.00000 0.00000 0.00805 + 19 10D+1 0.00000 0.00000 0.00000 0.00532 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00532 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00137 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00178 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00178 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 29 2S 0.00000 0.00005 -0.00094 0.00000 0.00000 + 30 3S 0.00000 0.00040 0.00747 0.00000 0.00000 + 31 4S 0.00000 -0.00082 0.00223 0.00000 0.00000 + 32 5S 0.00000 -0.00150 -0.00023 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00014 0.00000 + 34 6PY -0.00003 0.00000 0.00000 0.00000 -0.00014 + 35 6PZ 0.00000 0.00000 -0.00091 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00377 0.00000 + 37 7PY 0.00073 0.00000 0.00000 0.00000 0.00377 + 38 7PZ 0.00000 -0.00016 0.01245 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00532 0.00000 + 40 8PY 0.00258 0.00000 0.00000 0.00000 0.00532 + 41 8PZ 0.00000 -0.00098 0.00167 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00007 0.00000 + 43 9PY 0.00024 0.00000 0.00000 0.00000 0.00007 + 44 9PZ 0.00000 -0.00016 -0.00002 0.00000 0.00000 + 45 10D 0 0.00000 -0.00002 0.00154 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00172 0.00000 + 47 10D-1 0.00007 0.00000 0.00000 0.00000 0.00172 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.00014 -0.00012 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00074 0.00000 + 52 11D-1 0.00021 0.00000 0.00000 0.00000 0.00074 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00118 + 24 11D+1 0.00000 0.00000 0.00000 0.00198 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00198 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00167 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00043 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00342 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00041 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00015 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00015 + 35 6PZ 0.00000 0.00000 -0.00017 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00500 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00500 + 38 7PZ 0.00000 0.00000 0.00139 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00866 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00866 + 41 8PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00021 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00021 + 44 9PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00012 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00074 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00074 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00012 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00048 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00048 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 2.15226 + 29 2S 0.00000 0.00000 -0.15357 2.28352 + 30 3S 0.00000 0.00000 -0.00146 -0.03732 0.53160 + 31 4S 0.00000 0.00000 0.00298 -0.09220 0.44056 + 32 5S 0.00000 0.00000 -0.00003 0.00075 -0.00515 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.55493 + 32 5S 0.00213 0.00705 + 33 6PX 0.00000 0.00000 1.99584 + 34 6PY 0.00000 0.00000 0.00000 1.99584 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 2.04342 + 36 7PX 0.00000 0.00000 -0.00069 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.00069 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03230 + 39 8PX 0.00000 0.00000 -0.00464 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.00464 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01033 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.09900 + 37 7PY 0.00000 0.09900 + 38 7PZ 0.00000 0.00000 0.33625 + 39 8PX 0.06666 0.00000 0.00000 0.11281 + 40 8PY 0.00000 0.06666 0.00000 0.00000 0.11281 + 41 8PZ 0.00000 0.00000 0.17259 0.00000 0.00000 + 42 9PX 0.00113 0.00000 0.00000 0.00368 0.00000 + 43 9PY 0.00000 0.00113 0.00000 0.00000 0.00368 + 44 9PZ 0.00000 0.00000 0.00303 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.22669 + 42 9PX 0.00000 0.00031 + 43 9PY 0.00000 0.00000 0.00031 + 44 9PZ 0.00834 0.00000 0.00000 0.00112 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00805 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00137 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00532 + 47 10D-1 0.00000 0.00532 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00118 + 51 11D+1 0.00178 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00178 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00198 + 52 11D-1 0.00000 0.00198 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00006 1.00003 1.00003 0.00000 + 2 2S 2.00544 1.00272 1.00272 0.00000 + 3 3S 0.96234 0.48117 0.48117 0.00000 + 4 4S 0.86056 0.43028 0.43028 0.00000 + 5 5S 0.01703 0.00852 0.00852 0.00000 + 6 6PX 1.98932 0.99534 0.99398 0.00136 + 7 6PY 1.98932 0.99534 0.99398 0.00136 + 8 6PZ 1.99349 0.99674 0.99674 0.00000 + 9 7PX 0.20074 0.19433 0.00641 0.18793 + 10 7PY 0.20074 0.19433 0.00641 0.18793 + 11 7PZ 0.63653 0.31826 0.31826 0.00000 + 12 8PX 0.26376 0.26422 -0.00046 0.26469 + 13 8PY 0.26376 0.26422 -0.00046 0.26469 + 14 8PZ 0.48431 0.24216 0.24216 0.00000 + 15 9PX 0.00892 0.00889 0.00002 0.00887 + 16 9PY 0.00892 0.00889 0.00002 0.00887 + 17 9PZ 0.00902 0.00451 0.00451 0.00000 + 18 10D 0 0.03259 0.01629 0.01629 0.00000 + 19 10D+1 0.01858 0.01858 0.00000 0.01859 + 20 10D-1 0.01858 0.01858 0.00000 0.01859 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00137 -0.00069 -0.00069 0.00000 + 24 11D+1 0.01869 0.01863 0.00006 0.01857 + 25 11D-1 0.01869 0.01863 0.00006 0.01857 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 2.00006 1.00003 1.00003 0.00000 + 29 2S 2.00544 1.00272 1.00272 0.00000 + 30 3S 0.96234 0.48117 0.48117 0.00000 + 31 4S 0.86056 0.43028 0.43028 0.00000 + 32 5S 0.01703 0.00852 0.00852 0.00000 + 33 6PX 1.98932 0.99534 0.99398 0.00136 + 34 6PY 1.98932 0.99534 0.99398 0.00136 + 35 6PZ 1.99349 0.99674 0.99674 0.00000 + 36 7PX 0.20074 0.19433 0.00641 0.18793 + 37 7PY 0.20074 0.19433 0.00641 0.18793 + 38 7PZ 0.63653 0.31826 0.31826 0.00000 + 39 8PX 0.26376 0.26422 -0.00046 0.26469 + 40 8PY 0.26376 0.26422 -0.00046 0.26469 + 41 8PZ 0.48431 0.24216 0.24216 0.00000 + 42 9PX 0.00892 0.00889 0.00002 0.00887 + 43 9PY 0.00892 0.00889 0.00002 0.00887 + 44 9PZ 0.00902 0.00451 0.00451 0.00000 + 45 10D 0 0.03259 0.01629 0.01629 0.00000 + 46 10D+1 0.01858 0.01858 0.00000 0.01859 + 47 10D-1 0.01858 0.01858 0.00000 0.01859 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00137 -0.00069 -0.00069 0.00000 + 51 11D+1 0.01869 0.01863 0.00006 0.01857 + 52 11D-1 0.01869 0.01863 0.00006 0.01857 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 13.446735 0.553265 + 2 Si 0.553265 13.446735 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.702833 0.297167 + 2 Si 0.297167 0.702833 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Electronic spatial extent (au): = 193.4036 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.9617 YY= -26.9617 ZZ= -32.8927 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.9770 YY= 1.9770 ZZ= -3.9541 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -55.0152 YYYY= -55.0152 ZZZZ= -327.8469 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -18.3384 XXZZ= -55.2621 YYZZ= -55.2621 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.568245910203D+01 E-N=-1.470113665171D+03 KE= 5.776617536030D+02 + Symmetry AG KE= 2.402888304177D+02 + Symmetry B1G KE= 2.122014662009D-35 + Symmetry B2G KE= 2.438240372898D+01 + Symmetry B3G KE= 2.438240372898D+01 + Symmetry AU KE= 1.489128365646D-34 + Symmetry B1U KE= 2.382671689413D+02 + Symmetry B2U KE= 2.517047339305D+01 + Symmetry B3U KE= 2.517047339305D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -68.812614 92.242570 + 2 (SGU)--O -68.812611 92.243258 + 3 (SGG)--O -6.157003 13.254771 + 4 (SGU)--O -6.156785 13.252697 + 5 (SGG)--O -4.261431 12.195810 + 6 (PIU)--O -4.261431 12.191499 + 7 (PIU)--O -4.261321 12.191499 + 8 (PIG)--O -4.261321 12.191202 + 9 (PIG)--O -4.255741 12.191202 + 10 (SGU)--O -4.254801 12.212702 + 11 (SGG)--O -0.727118 1.331901 + 12 (SGU)--O -0.496391 1.424927 + 13 (SGG)--O -0.311680 1.119363 + 14 (PIU)--O -0.311680 0.787476 + 15 (PIU)--O -0.308172 0.787476 + 16 (PIG)--V 0.009561 0.561628 + 17 (PIG)--V 0.009561 0.561628 + 18 (SGU)--V 0.044889 0.108692 + 19 (PIU)--V 0.068259 0.136609 + 20 (PIU)--V 0.069952 0.136609 + 21 (SGG)--V 0.069952 0.246277 + 22 (SGG)--V 0.079338 0.122585 + 23 (PIG)--V 0.102834 0.420310 + 24 (PIG)--V 0.102834 0.420310 + 25 (SGU)--V 0.150184 0.516027 + 26 (DLTG)--V 0.163630 0.281294 + 27 (DLTG)--V 0.163630 0.281294 + 28 (SGU)--V 0.194305 0.553824 + 29 (PIU)--V 0.237161 0.379709 + 30 (PIU)--V 0.237161 0.379709 + 31 (DLTU)--V 0.270940 0.347306 + 32 (DLTU)--V 0.270940 0.347306 + 33 (SGG)--V 0.277321 0.462537 + 34 (PIG)--V 0.358473 0.571635 + 35 (PIG)--V 0.358473 0.571635 + 36 (SGU)--V 0.373026 1.080122 + 37 (PIU)--V 0.518668 1.638787 + 38 (PIU)--V 0.518668 1.638787 + 39 (SGG)--V 0.556618 1.748377 + 40 (SGG)--V 0.580562 1.101965 + 41 (PIG)--V 0.614515 1.917115 + 42 (PIG)--V 0.614515 1.917115 + 43 (SGU)--V 0.626544 1.839075 + 44 (PIU)--V 0.627283 1.300107 + 45 (PIU)--V 0.627283 1.300107 + 46 (DLTG)--V 0.652672 1.073324 + 47 (DLTG)--V 0.652672 1.073324 + 48 (DLTU)--V 0.720994 1.160185 + 49 (DLTU)--V 0.720994 1.160185 + 50 (SGG)--V 0.782989 1.715125 + 51 (PIG)--V 0.854450 1.404514 + 52 (PIG)--V 0.854450 1.404514 + 53 (SGU)--V 0.956222 2.442945 + 54 (SGU)--V 1.180938 1.795391 + Total kinetic energy from orbitals= 5.792367057840D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.325475 0.325475 -0.650950 + 2 Atom 0.325475 0.325475 -0.650950 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0015 1.0000 0.0000 + Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 -0.0015 0.0000 + + Baa -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000 + 2 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0015 1.0000 0.0000 + Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 -0.0015 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:02:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Si2(3)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr + int\\G2\\0,3\Si\Si,1,2.27042797\\Version=ES64L-G09RevD.01\State=3-SGG\ + HF=-577.7608055\MP2=-577.9099064\MP3=-577.9368285\PUHF=-577.7608055\PM + P2-0=-577.9099064\MP4SDQ=-577.9407355\CCSD=-577.9407078\CCSD(T)=-577.9 + 494019\RMSD=2.264e-09\PG=D*H [C*(Si1.Si1)]\\@ + + + FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. + Job cpu time: 0 days 0 hours 1 minutes 26.2 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:02:24 2019. diff --git a/G09/Small_core/Molecules/avdz/Si2.xyz b/G09/Small_core/Molecules/avdz/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Small_core/Molecules/avdz/Si2H6.inp b/G09/Small_core/Molecules/avdz/Si2H6.inp new file mode 100644 index 0000000..4b3fda7 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Si2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Small_core/Molecules/avdz/Si2H6.out b/G09/Small_core/Molecules/avdz/Si2H6.out new file mode 100644 index 0000000..c149d2f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Si2H6.out @@ -0,0 +1,7369 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2H6.inp + Output=Si2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7761.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7762. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 17:02:25 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + Si 1 R + H 1 SIH 2 SICC + H 1 SIH 2 SICC 3 120. 0 + H 1 SIH 2 SICC 3 -120. 0 + H 2 SIH 1 SICC 3 180. 0 + H 2 SIH 1 SICC 6 120. 0 + H 2 SIH 1 SICC 6 -120. 0 + Variables: + SICC 110.49912 + SIH 1.48549 + R 2.35422 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 28 28 1 1 1 1 1 1 + AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 17:02:25 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.354217 + 3 1 0 1.391424 0.000000 -0.520208 + 4 1 0 -0.695712 -1.205009 -0.520208 + 5 1 0 -0.695712 1.205009 -0.520208 + 6 1 0 -1.391424 0.000000 2.874425 + 7 1 0 0.695712 -1.205009 2.874425 + 8 1 0 0.695712 1.205009 2.874425 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 Si 2.354217 0.000000 + 3 H 1.485489 3.193491 0.000000 + 4 H 1.485489 3.193491 2.410017 0.000000 + 5 H 1.485489 3.193491 2.410017 2.410017 0.000000 + 6 H 3.193491 1.485489 4.389508 3.668732 3.668732 + 7 H 3.193491 1.485489 3.668732 3.668732 4.389508 + 8 H 3.193491 1.485489 3.668732 4.389508 3.668732 + 6 7 8 + 6 H 0.000000 + 7 H 2.410017 0.000000 + 8 H 2.410017 2.410017 0.000000 + Stoichiometry H6Si2 + Framework group D3D[C3(Si.Si),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.177109 + 2 14 0 0.000000 0.000000 -1.177109 + 3 1 0 0.000000 1.391424 1.697317 + 4 1 0 -1.205009 -0.695712 1.697317 + 5 1 0 1.205009 -0.695712 1.697317 + 6 1 0 0.000000 -1.391424 -1.697317 + 7 1 0 -1.205009 0.695712 -1.697317 + 8 1 0 1.205009 0.695712 -1.697317 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307 + Leave Link 202 at Fri Apr 5 17:02:25 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 148 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.224413109432 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.224413109432 + 0.8230000000D-01 0.1000000000D+01 + Atom Si2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.224413109432 + 0.3320000000D-01 0.1000000000D+01 + Atom Si2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.224413109432 + 0.2500000000D-01 0.1000000000D+01 + Atom Si2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.224413109432 + 0.8230000000D-01 0.1000000000D+01 + Atom H3 Shell 23 S 3 bf 55 - 55 0.000000000000 2.629410702247 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 24 S 1 bf 56 - 56 0.000000000000 2.629410702247 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 25 S 1 bf 57 - 57 0.000000000000 2.629410702247 3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 26 P 1 bf 58 - 60 0.000000000000 2.629410702247 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 27 P 1 bf 61 - 63 0.000000000000 2.629410702247 3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 28 S 3 bf 64 - 64 -2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 29 S 1 bf 65 - 65 -2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 30 S 1 bf 66 - 66 -2.277136465129 -1.314705351124 3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 67 - 69 -2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 32 P 1 bf 70 - 72 -2.277136465129 -1.314705351124 3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 33 S 3 bf 73 - 73 2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 34 S 1 bf 74 - 74 2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 35 S 1 bf 75 - 75 2.277136465129 -1.314705351124 3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 36 P 1 bf 76 - 78 2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 37 P 1 bf 79 - 81 2.277136465129 -1.314705351124 3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 38 S 3 bf 82 - 82 0.000000000000 -2.629410702247 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 39 S 1 bf 83 - 83 0.000000000000 -2.629410702247 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 40 S 1 bf 84 - 84 0.000000000000 -2.629410702247 -3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 41 P 1 bf 85 - 87 0.000000000000 -2.629410702247 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 42 P 1 bf 88 - 90 0.000000000000 -2.629410702247 -3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H7 Shell 43 S 3 bf 91 - 91 -2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 44 S 1 bf 92 - 92 -2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 45 S 1 bf 93 - 93 -2.277136465129 1.314705351124 -3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H7 Shell 46 P 1 bf 94 - 96 -2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 47 P 1 bf 97 - 99 -2.277136465129 1.314705351124 -3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H8 Shell 48 S 3 bf 100 - 100 2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 49 S 1 bf 101 - 101 2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 50 S 1 bf 102 - 102 2.277136465129 1.314705351124 -3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H8 Shell 51 P 1 bf 103 - 105 2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 52 P 1 bf 106 - 108 2.277136465129 1.314705351124 -3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of AG symmetry. + There are 19 symmetry adapted cartesian basis functions of BG symmetry. + There are 19 symmetry adapted cartesian basis functions of AU symmetry. + There are 37 symmetry adapted cartesian basis functions of BU symmetry. + There are 35 symmetry adapted basis functions of AG symmetry. + There are 19 symmetry adapted basis functions of BG symmetry. + There are 19 symmetry adapted basis functions of AU symmetry. + There are 35 symmetry adapted basis functions of BU symmetry. + 108 basis functions, 228 primitive gaussians, 112 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 90.4437310430 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 17:02:25 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 108 RedAO= T EigKep= 2.22D-04 NBF= 35 19 19 35 + NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 19 35 + Leave Link 302 at Fri Apr 5 17:02:25 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 17:02:25 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -580.854497809326 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) + (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (A2U) + (EU) (EU) (EG) (EG) (EG) (EG) (A1U) (EU) (EU) + (A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A2U) (EG) + (EG) (EU) (EU) (A1G) (EU) (EU) (A2U) (A1G) (EG) + (EG) (A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) + (EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) (EU) + (EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) + (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) + (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Apr 5 17:02:26 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=21772036. + IVT= 58610 IEndB= 58610 NGot= 33554432 MDV= 24733605 + LenX= 24733605 LenY= 24720620 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -581.298093564944 + DIIS: error= 2.52D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -581.298093564944 IErMin= 1 ErrMin= 2.52D-02 + ErrMax= 2.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-02 BMatP= 6.50D-02 + IDIUse=3 WtCom= 7.48D-01 WtEn= 2.52D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.480 Goal= None Shift= 0.000 + GapD= 0.480 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.72D-03 MaxDP=1.66D-01 OVMax= 4.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -581.339338118888 Delta-E= -0.041244553944 Rises=F Damp=F + DIIS: error= 2.93D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -581.339338118888 IErMin= 2 ErrMin= 2.93D-03 + ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-04 BMatP= 6.50D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 + Coeff-Com: -0.551D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.534D-01 0.105D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=1.16D-03 MaxDP=3.15D-02 DE=-4.12D-02 OVMax= 1.47D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -581.340593446776 Delta-E= -0.001255327888 Rises=F Damp=F + DIIS: error= 8.19D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -581.340593446776 IErMin= 3 ErrMin= 8.19D-04 + ErrMax= 8.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 6.23D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.19D-03 + Coeff-Com: 0.864D-02-0.292D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.857D-02-0.290D+00 0.128D+01 + Gap= 0.442 Goal= None Shift= 0.000 + RMSDP=2.89D-04 MaxDP=7.06D-03 DE=-1.26D-03 OVMax= 5.80D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -581.340716436504 Delta-E= -0.000122989728 Rises=F Damp=F + DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -581.340716436504 IErMin= 4 ErrMin= 2.04D-04 + ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 3.53D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 + Coeff-Com: -0.130D-03 0.366D-02-0.157D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.130D-03 0.366D-02-0.157D+00 0.115D+01 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=3.01D-05 MaxDP=4.35D-04 DE=-1.23D-04 OVMax= 1.61D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -581.340721280596 Delta-E= -0.000004844091 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -581.340721280596 IErMin= 5 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 1.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-03 0.130D-01-0.576D-01-0.309D-01 0.108D+01 + Coeff: -0.196D-03 0.130D-01-0.576D-01-0.309D-01 0.108D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=9.85D-06 MaxDP=1.67D-04 DE=-4.84D-06 OVMax= 2.92D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -581.340721482031 Delta-E= -0.000000201435 Rises=F Damp=F + DIIS: error= 8.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -581.340721482031 IErMin= 6 ErrMin= 8.19D-06 + ErrMax= 8.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.480D-04-0.301D-02 0.182D-01-0.346D-01-0.233D+00 0.125D+01 + Coeff: 0.480D-04-0.301D-02 0.182D-01-0.346D-01-0.233D+00 0.125D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=5.63D-05 DE=-2.01D-07 OVMax= 7.03D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -581.340721488989 Delta-E= -0.000000006957 Rises=F Damp=F + DIIS: error= 8.67D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -581.340721488989 IErMin= 7 ErrMin= 8.67D-07 + ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.532D-05 0.386D-03-0.272D-02 0.790D-02 0.272D-01-0.241D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.532D-05 0.386D-03-0.272D-02 0.790D-02 0.272D-01-0.241D+00 + Coeff: 0.121D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=3.03D-06 DE=-6.96D-09 OVMax= 7.72D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -581.340721489101 Delta-E= -0.000000000113 Rises=F Damp=F + DIIS: error= 1.63D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -581.340721489101 IErMin= 8 ErrMin= 1.63D-07 + ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-13 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-05-0.741D-04 0.570D-03-0.199D-02-0.486D-02 0.565D-01 + Coeff-Com: -0.394D+00 0.134D+01 + Coeff: 0.114D-05-0.741D-04 0.570D-03-0.199D-02-0.486D-02 0.565D-01 + Coeff: -0.394D+00 0.134D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=3.80D-08 MaxDP=5.56D-07 DE=-1.13D-10 OVMax= 1.48D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -581.340721489093 Delta-E= 0.000000000008 Rises=F Damp=F + DIIS: error= 1.40D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -581.340721489101 IErMin= 9 ErrMin= 1.40D-08 + ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-15 BMatP= 6.31D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.960D-07 0.229D-05-0.265D-04 0.145D-03 0.109D-04-0.289D-02 + Coeff-Com: 0.329D-01-0.221D+00 0.119D+01 + Coeff: -0.960D-07 0.229D-05-0.265D-04 0.145D-03 0.109D-04-0.289D-02 + Coeff: 0.329D-01-0.221D+00 0.119D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=3.82D-09 MaxDP=5.84D-08 DE= 7.96D-12 OVMax= 1.30D-07 + + SCF Done: E(ROHF) = -581.340721489 A.U. after 9 cycles + NFock= 9 Conv=0.38D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.812779407349D+02 PE=-1.566785639640D+03 EE= 3.137232463726D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 17:02:29 2019, MaxMem= 33554432 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.18D-06 + Largest core mixing into a valence orbital is 3.35D-06 + Largest valence mixing into a core orbital is 4.18D-06 + Largest core mixing into a valence orbital is 3.35D-06 + Range of M.O.s used for correlation: 3 108 + NBasis= 108 NAE= 17 NBE= 17 NFC= 2 NFV= 0 + NROrb= 106 NOA= 15 NOB= 15 NVA= 91 NVB= 91 + + **** Warning!!: The largest alpha MO coefficient is 0.25702358D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.25702358D+02 + + Singles contribution to E2= -0.2136825508D-15 + Leave Link 801 at Fri Apr 5 17:02:30 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 15 LenV= 33051813 + LASXX= 2025123 LTotXX= 2025123 LenRXX= 4154937 + LTotAB= 2129814 MaxLAS= 3919350 LenRXY= 0 + NonZer= 6180060 LenScr= 9830400 LnRSAI= 3919350 + LnScr1= 6488064 LExtra= 0 Total= 24392751 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 15 LenV= 33051813 + LASXX= 2025123 LTotXX= 2025123 LenRXX= 3594294 + LTotAB= 1569171 MaxLAS= 3919350 LenRXY= 0 + NonZer= 5619417 LenScr= 8912896 LnRSAI= 3919350 + LnScr1= 6488064 LExtra= 0 Total= 22914604 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8726738536D-02 E2= -0.1799233256D-01 + alpha-beta T2 = 0.8893711059D-01 E2= -0.2062353006D+00 + beta-beta T2 = 0.8726738536D-02 E2= -0.1799233256D-01 + ANorm= 0.1051851029D+01 + E2 = -0.2422199658D+00 EUMP2 = -0.58158294145486D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.58134072149D+03 E(PMP2)= -0.58158294145D+03 + Leave Link 804 at Fri Apr 5 17:02:37 2019, MaxMem= 33554432 cpu: 6.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=21715444. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + MP4(R+Q)= 0.48229274D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.8730956D-02 conv= 1.00D-05. + RLE energy= -0.2373162066 + E3= -0.43224186D-01 EROMP3= -0.58162616564D+03 + E4(SDQ)= -0.77805566D-02 ROMP4(SDQ)= -0.58163394620D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23721488 E(Corr)= -581.57793637 + NORM(A)= 0.10493548D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 6.2531882D-01 conv= 1.00D-05. + RLE energy= -0.2472672661 + DE(Corr)= -0.27970081 E(CORR)= -581.62042230 Delta=-4.25D-02 + NORM(A)= 0.10539144D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.1739827D-01 conv= 1.00D-05. + RLE energy= -0.2676776663 + DE(Corr)= -0.28216503 E(CORR)= -581.62288652 Delta=-2.46D-03 + NORM(A)= 0.10648321D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.9863563D-01 conv= 1.00D-05. + RLE energy= -0.2889189220 + DE(Corr)= -0.28740657 E(CORR)= -581.62812806 Delta=-5.24D-03 + NORM(A)= 0.10784092D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 6.1214026D-02 conv= 1.00D-05. + RLE energy= -0.2947349980 + DE(Corr)= -0.29299985 E(CORR)= -581.63372134 Delta=-5.59D-03 + NORM(A)= 0.10825480D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 4.9976441D-03 conv= 1.00D-05. + RLE energy= -0.2943765671 + DE(Corr)= -0.29447669 E(CORR)= -581.63519818 Delta=-1.48D-03 + NORM(A)= 0.10823318D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.0749026D-03 conv= 1.00D-05. + RLE energy= -0.2943935975 + DE(Corr)= -0.29438885 E(CORR)= -581.63511034 Delta= 8.78D-05 + NORM(A)= 0.10823553D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 3.4395022D-04 conv= 1.00D-05. + RLE energy= -0.2943948917 + DE(Corr)= -0.29439492 E(CORR)= -581.63511641 Delta=-6.06D-06 + NORM(A)= 0.10823562D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.1604733D-04 conv= 1.00D-05. + RLE energy= -0.2943941919 + DE(Corr)= -0.29439444 E(CORR)= -581.63511592 Delta= 4.81D-07 + NORM(A)= 0.10823556D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 3.3722220D-05 conv= 1.00D-05. + RLE energy= -0.2943943755 + DE(Corr)= -0.29439433 E(CORR)= -581.63511582 Delta= 1.09D-07 + NORM(A)= 0.10823557D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.0454540D-05 conv= 1.00D-05. + RLE energy= -0.2943942886 + DE(Corr)= -0.29439432 E(CORR)= -581.63511581 Delta= 7.36D-09 + NORM(A)= 0.10823556D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 3.5790649D-06 conv= 1.00D-05. + RLE energy= -0.2943942953 + DE(Corr)= -0.29439429 E(CORR)= -581.63511578 Delta= 2.52D-08 + NORM(A)= 0.10823556D+01 + CI/CC converged in 12 iterations to DelEn= 2.52D-08 Conv= 1.00D-07 ErrA1= 3.58D-06 Conv= 1.00D-05 + Largest amplitude= 2.44D-02 + Time for triples= 293.56 seconds. + T4(CCSD)= -0.77292331D-02 + T5(CCSD)= 0.16957989D-03 + CCSD(T)= -0.58164267544D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:16:59 2019, MaxMem= 33554432 cpu: 407.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) + (EU) (EU) (A2U) (A2U) (EU) (EU) (A1G) (EG) (EG) + (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (A2U) + (EU) (EU) (EG) (EG) (EG) (EG) (A1U) (EU) (EU) + (A1G) (A2G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) + (A2U) (EU) (EU) (EU) (EU) (A1G) (A1G) (A2U) (EG) + (EG) (A1G) (A1G) (EU) (EU) (EG) (EG) (A2U) (EG) + (EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) (EU) + (EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) + (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) + (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -68.78181 -68.78181 -6.13112 -6.13101 -4.23713 + Alpha occ. eigenvalues -- -4.23695 -4.23695 -4.23688 -4.23688 -4.23648 + Alpha occ. eigenvalues -- -0.75896 -0.68092 -0.49852 -0.49852 -0.47125 + Alpha occ. eigenvalues -- -0.47125 -0.40418 + Alpha virt. eigenvalues -- 0.03921 0.04148 0.06464 0.06464 0.07164 + Alpha virt. eigenvalues -- 0.07164 0.07454 0.08900 0.08900 0.10226 + Alpha virt. eigenvalues -- 0.10226 0.10294 0.14010 0.15906 0.15906 + Alpha virt. eigenvalues -- 0.16539 0.19544 0.19544 0.21677 0.23825 + Alpha virt. eigenvalues -- 0.23825 0.24672 0.28943 0.32065 0.32065 + Alpha virt. eigenvalues -- 0.34536 0.35739 0.37008 0.37008 0.39953 + Alpha virt. eigenvalues -- 0.39953 0.41009 0.41009 0.42204 0.43624 + Alpha virt. eigenvalues -- 0.43624 0.46731 0.46739 0.53746 0.53746 + Alpha virt. eigenvalues -- 0.54393 0.54681 0.54681 0.58474 0.58474 + Alpha virt. eigenvalues -- 0.59132 0.60644 0.60644 0.69076 0.69076 + Alpha virt. eigenvalues -- 0.69409 0.70201 0.71742 0.76404 0.76404 + Alpha virt. eigenvalues -- 0.79064 0.80995 0.81304 0.81304 0.90935 + Alpha virt. eigenvalues -- 0.90935 0.96470 1.00149 1.00149 1.00751 + Alpha virt. eigenvalues -- 1.00751 1.19268 1.27885 1.38495 1.38495 + Alpha virt. eigenvalues -- 1.39882 1.44394 1.44394 1.77247 1.80640 + Alpha virt. eigenvalues -- 1.90975 1.90975 1.91054 1.91054 2.00863 + Alpha virt. eigenvalues -- 2.02243 2.12598 2.12598 2.13102 2.13102 + Alpha virt. eigenvalues -- 2.17723 2.22855 2.28978 2.28978 2.37714 + Alpha virt. eigenvalues -- 2.37714 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O + Eigenvalues -- -68.78181 -68.78181 -6.13112 -6.13101 -4.23713 + 1 1 Si 1S 0.70770 0.70771 -0.18708 -0.18699 -0.00008 + 2 2S -0.00217 -0.00210 0.73073 0.73199 0.00013 + 3 3S 0.00058 0.00082 0.02665 0.03091 -0.00053 + 4 4S -0.00088 -0.00194 -0.01650 -0.03670 0.01551 + 5 5S 0.00066 -0.00024 0.01651 -0.00153 -0.00149 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.00014 -0.00001 0.70283 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00001 -0.00002 0.00001 -0.00053 0.01499 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00008 0.00158 0.00061 0.03155 -0.00011 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00004 0.00018 0.00114 0.00433 0.00028 + 18 10D 0 -0.00004 -0.00007 -0.00063 -0.00076 -0.00069 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00005 -0.00039 0.00039 -0.00795 -0.00031 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.70770 -0.70771 -0.18708 0.18699 -0.00008 + 29 2S -0.00217 0.00210 0.73073 -0.73199 0.00013 + 30 3S 0.00058 -0.00082 0.02665 -0.03091 -0.00053 + 31 4S -0.00088 0.00194 -0.01650 0.03670 0.01551 + 32 5S 0.00066 0.00024 0.01651 0.00153 -0.00149 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00014 -0.00001 -0.70283 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ -0.00001 -0.00002 -0.00001 -0.00053 -0.01499 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00008 0.00158 -0.00061 0.03155 0.00011 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00004 0.00018 -0.00114 0.00433 -0.00028 + 45 10D 0 -0.00004 0.00007 -0.00063 0.00076 -0.00069 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00005 0.00039 0.00039 0.00795 -0.00031 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S -0.00004 -0.00002 -0.00027 0.00021 0.00057 + 56 2S 0.00012 -0.00012 0.00004 -0.00432 -0.00582 + 57 3S -0.00016 -0.00011 -0.00400 -0.00342 0.00027 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PY 0.00004 0.00004 0.00020 0.00016 -0.00021 + 60 4PZ 0.00002 0.00001 0.00014 0.00003 -0.00008 + 61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PY -0.00003 0.00004 0.00056 0.00190 0.00228 + 63 5PZ -0.00001 -0.00006 -0.00010 -0.00073 0.00117 + 64 4 H 1S -0.00004 -0.00002 -0.00027 0.00021 0.00057 + 65 2S 0.00012 -0.00012 0.00004 -0.00432 -0.00582 + 66 3S -0.00016 -0.00011 -0.00400 -0.00342 0.00027 + 67 4PX -0.00003 -0.00003 -0.00017 -0.00014 0.00018 + 68 4PY -0.00002 -0.00002 -0.00010 -0.00008 0.00011 + 69 4PZ 0.00002 0.00001 0.00014 0.00003 -0.00008 + 70 5PX 0.00002 -0.00003 -0.00048 -0.00165 -0.00198 + 71 5PY 0.00001 -0.00002 -0.00028 -0.00095 -0.00114 + 72 5PZ -0.00001 -0.00006 -0.00010 -0.00073 0.00117 + 73 5 H 1S -0.00004 -0.00002 -0.00027 0.00021 0.00057 + 74 2S 0.00012 -0.00012 0.00004 -0.00432 -0.00582 + 75 3S -0.00016 -0.00011 -0.00400 -0.00342 0.00027 + 76 4PX 0.00003 0.00003 0.00017 0.00014 -0.00018 + 77 4PY -0.00002 -0.00002 -0.00010 -0.00008 0.00011 + 78 4PZ 0.00002 0.00001 0.00014 0.00003 -0.00008 + 79 5PX -0.00002 0.00003 0.00048 0.00165 0.00198 + 80 5PY 0.00001 -0.00002 -0.00028 -0.00095 -0.00114 + 81 5PZ -0.00001 -0.00006 -0.00010 -0.00073 0.00117 + 82 6 H 1S -0.00004 0.00002 -0.00027 -0.00021 0.00057 + 83 2S 0.00012 0.00012 0.00004 0.00432 -0.00582 + 84 3S -0.00016 0.00011 -0.00400 0.00342 0.00027 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY -0.00004 0.00004 -0.00020 0.00016 0.00021 + 87 4PZ -0.00002 0.00001 -0.00014 0.00003 0.00008 + 88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 5PY 0.00003 0.00004 -0.00056 0.00190 -0.00228 + 90 5PZ 0.00001 -0.00006 0.00010 -0.00073 -0.00117 + 91 7 H 1S -0.00004 0.00002 -0.00027 -0.00021 0.00057 + 92 2S 0.00012 0.00012 0.00004 0.00432 -0.00582 + 93 3S -0.00016 0.00011 -0.00400 0.00342 0.00027 + 94 4PX -0.00003 0.00003 -0.00017 0.00014 0.00018 + 95 4PY 0.00002 -0.00002 0.00010 -0.00008 -0.00011 + 96 4PZ -0.00002 0.00001 -0.00014 0.00003 0.00008 + 97 5PX 0.00002 0.00003 -0.00048 0.00165 -0.00198 + 98 5PY -0.00001 -0.00002 0.00028 -0.00095 0.00114 + 99 5PZ 0.00001 -0.00006 0.00010 -0.00073 -0.00117 + 100 8 H 1S -0.00004 0.00002 -0.00027 -0.00021 0.00057 + 101 2S 0.00012 0.00012 0.00004 0.00432 -0.00582 + 102 3S -0.00016 0.00011 -0.00400 0.00342 0.00027 + 103 4PX 0.00003 -0.00003 0.00017 -0.00014 -0.00018 + 104 4PY 0.00002 -0.00002 0.00010 -0.00008 -0.00011 + 105 4PZ -0.00002 0.00001 -0.00014 0.00003 0.00008 + 106 5PX -0.00002 -0.00003 0.00048 -0.00165 0.00198 + 107 5PY -0.00001 -0.00002 0.00028 -0.00095 0.00114 + 108 5PZ 0.00001 -0.00006 0.00010 -0.00073 -0.00117 + 6 7 8 9 10 + (EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O + Eigenvalues -- -4.23695 -4.23695 -4.23688 -4.23688 -4.23648 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00001 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00023 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00051 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.01161 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00898 + 6 6PX 0.00000 0.70299 0.00000 0.70301 0.00000 + 7 6PY 0.70299 0.00000 0.70301 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70318 + 9 7PX 0.00000 0.01475 0.00000 0.01482 0.00000 + 10 7PY 0.01475 0.00000 0.01482 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01468 + 12 8PX 0.00000 0.00258 0.00000 -0.00016 0.00000 + 13 8PY 0.00258 0.00000 -0.00016 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00642 + 15 9PX 0.00000 0.00109 0.00000 0.00062 0.00000 + 16 9PY 0.00109 0.00000 0.00062 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00083 + 19 10D+1 0.00000 0.00041 0.00000 0.00006 0.00000 + 20 10D-1 0.00041 0.00000 0.00006 0.00000 0.00000 + 21 10D+2 -0.00043 0.00000 -0.00033 0.00000 0.00000 + 22 10D-2 0.00000 -0.00043 0.00000 -0.00033 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00151 + 24 11D+1 0.00000 0.00094 0.00000 0.00254 0.00000 + 25 11D-1 0.00094 0.00000 0.00254 0.00000 0.00000 + 26 11D+2 0.00038 0.00000 -0.00035 0.00000 0.00000 + 27 11D-2 0.00000 0.00038 0.00000 -0.00035 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00023 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.00051 + 31 4S 0.00000 0.00000 0.00000 0.00000 -0.01161 + 32 5S 0.00000 0.00000 0.00000 0.00000 -0.00898 + 33 6PX 0.00000 0.70299 0.00000 -0.70301 0.00000 + 34 6PY 0.70299 0.00000 -0.70301 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70318 + 36 7PX 0.00000 0.01475 0.00000 -0.01482 0.00000 + 37 7PY 0.01475 0.00000 -0.01482 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.01468 + 39 8PX 0.00000 0.00258 0.00000 0.00016 0.00000 + 40 8PY 0.00258 0.00000 0.00016 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00642 + 42 9PX 0.00000 0.00109 0.00000 -0.00062 0.00000 + 43 9PY 0.00109 0.00000 -0.00062 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00083 + 46 10D+1 0.00000 -0.00041 0.00000 0.00006 0.00000 + 47 10D-1 -0.00041 0.00000 0.00006 0.00000 0.00000 + 48 10D+2 0.00043 0.00000 -0.00033 0.00000 0.00000 + 49 10D-2 0.00000 0.00043 0.00000 -0.00033 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00151 + 51 11D+1 0.00000 -0.00094 0.00000 0.00254 0.00000 + 52 11D-1 -0.00094 0.00000 0.00254 0.00000 0.00000 + 53 11D+2 -0.00038 0.00000 -0.00035 0.00000 0.00000 + 54 11D-2 0.00000 -0.00038 0.00000 -0.00035 0.00000 + 55 3 H 1S 0.00111 0.00000 0.00118 0.00000 0.00030 + 56 2S -0.00565 0.00000 -0.00528 0.00000 -0.00237 + 57 3S -0.00208 0.00000 -0.00146 0.00000 -0.00161 + 58 4PX 0.00000 0.00005 0.00000 0.00004 0.00000 + 59 4PY -0.00059 0.00000 -0.00062 0.00000 -0.00021 + 60 4PZ -0.00023 0.00000 -0.00016 0.00000 -0.00005 + 61 5PX 0.00000 -0.00084 0.00000 -0.00037 0.00000 + 62 5PY 0.00299 0.00000 0.00268 0.00000 0.00119 + 63 5PZ 0.00083 0.00000 0.00041 0.00000 0.00035 + 64 4 H 1S -0.00055 -0.00096 -0.00059 -0.00102 0.00030 + 65 2S 0.00282 0.00489 0.00264 0.00458 -0.00237 + 66 3S 0.00104 0.00180 0.00073 0.00127 -0.00161 + 67 4PX -0.00028 -0.00043 -0.00029 -0.00046 0.00018 + 68 4PY -0.00011 -0.00028 -0.00012 -0.00029 0.00010 + 69 4PZ 0.00011 0.00020 0.00008 0.00014 -0.00005 + 70 5PX 0.00166 0.00203 0.00132 0.00192 -0.00103 + 71 5PY 0.00012 0.00166 0.00039 0.00132 -0.00059 + 72 5PZ -0.00042 -0.00072 -0.00021 -0.00036 0.00035 + 73 5 H 1S -0.00055 0.00096 -0.00059 0.00102 0.00030 + 74 2S 0.00282 -0.00489 0.00264 -0.00458 -0.00237 + 75 3S 0.00104 -0.00180 0.00073 -0.00127 -0.00161 + 76 4PX 0.00028 -0.00043 0.00029 -0.00046 -0.00018 + 77 4PY -0.00011 0.00028 -0.00012 0.00029 0.00010 + 78 4PZ 0.00011 -0.00020 0.00008 -0.00014 -0.00005 + 79 5PX -0.00166 0.00203 -0.00132 0.00192 0.00103 + 80 5PY 0.00012 -0.00166 0.00039 -0.00132 -0.00059 + 81 5PZ -0.00042 0.00072 -0.00021 0.00036 0.00035 + 82 6 H 1S -0.00111 0.00000 0.00118 0.00000 -0.00030 + 83 2S 0.00565 0.00000 -0.00528 0.00000 0.00237 + 84 3S 0.00208 0.00000 -0.00146 0.00000 0.00161 + 85 4PX 0.00000 0.00005 0.00000 -0.00004 0.00000 + 86 4PY -0.00059 0.00000 0.00062 0.00000 -0.00021 + 87 4PZ -0.00023 0.00000 0.00016 0.00000 -0.00005 + 88 5PX 0.00000 -0.00084 0.00000 0.00037 0.00000 + 89 5PY 0.00299 0.00000 -0.00268 0.00000 0.00119 + 90 5PZ 0.00083 0.00000 -0.00041 0.00000 0.00035 + 91 7 H 1S 0.00055 -0.00096 -0.00059 0.00102 -0.00030 + 92 2S -0.00282 0.00489 0.00264 -0.00458 0.00237 + 93 3S -0.00104 0.00180 0.00073 -0.00127 0.00161 + 94 4PX 0.00028 -0.00043 -0.00029 0.00046 -0.00018 + 95 4PY -0.00011 0.00028 0.00012 -0.00029 0.00010 + 96 4PZ 0.00011 -0.00020 -0.00008 0.00014 -0.00005 + 97 5PX -0.00166 0.00203 0.00132 -0.00192 0.00103 + 98 5PY 0.00012 -0.00166 -0.00039 0.00132 -0.00059 + 99 5PZ -0.00042 0.00072 0.00021 -0.00036 0.00035 + 100 8 H 1S 0.00055 0.00096 -0.00059 -0.00102 -0.00030 + 101 2S -0.00282 -0.00489 0.00264 0.00458 0.00237 + 102 3S -0.00104 -0.00180 0.00073 0.00127 0.00161 + 103 4PX -0.00028 -0.00043 0.00029 0.00046 0.00018 + 104 4PY -0.00011 -0.00028 0.00012 0.00029 0.00010 + 105 4PZ 0.00011 0.00020 -0.00008 -0.00014 -0.00005 + 106 5PX 0.00166 0.00203 -0.00132 -0.00192 -0.00103 + 107 5PY 0.00012 0.00166 -0.00039 -0.00132 -0.00059 + 108 5PZ -0.00042 -0.00072 0.00021 0.00036 0.00035 + 11 12 13 14 15 + (A1G)--O (A2U)--O (EU)--O (EU)--O (EG)--O + Eigenvalues -- -0.75896 -0.68092 -0.49852 -0.49852 -0.47125 + 1 1 Si 1S 0.04130 0.03701 0.00000 0.00000 0.00000 + 2 2S -0.16888 -0.14790 0.00000 0.00000 0.00000 + 3 3S 0.29870 0.27781 0.00000 0.00000 0.00000 + 4 4S 0.18594 0.11355 0.00000 0.00000 0.00000 + 5 5S -0.03718 -0.08289 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 -0.11508 0.00000 -0.11006 + 7 6PY 0.00000 0.00000 0.00000 -0.11508 0.00000 + 8 6PZ 0.01477 -0.04388 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.23993 0.00000 0.23106 + 10 7PY 0.00000 0.00000 0.00000 0.23993 0.00000 + 11 7PZ -0.03653 0.08426 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.16634 0.00000 0.25686 + 13 8PY 0.00000 0.00000 0.00000 0.16634 0.00000 + 14 8PZ -0.02480 0.08185 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00563 0.00000 0.00563 + 16 9PY 0.00000 0.00000 0.00000 0.00563 0.00000 + 17 9PZ 0.00084 -0.00091 0.00000 0.00000 0.00000 + 18 10D 0 0.01747 -0.02878 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.02495 0.00000 0.04872 + 20 10D-1 0.00000 0.00000 0.00000 0.02495 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 -0.05213 0.00000 + 22 10D-2 0.00000 0.00000 -0.05213 0.00000 -0.05911 + 23 11D 0 0.00001 -0.00963 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00851 0.00000 -0.02849 + 25 11D-1 0.00000 0.00000 0.00000 0.00851 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 -0.04206 0.00000 + 27 11D-2 0.00000 0.00000 -0.04206 0.00000 -0.03370 + 28 2 Si 1S 0.04130 -0.03701 0.00000 0.00000 0.00000 + 29 2S -0.16888 0.14790 0.00000 0.00000 0.00000 + 30 3S 0.29870 -0.27781 0.00000 0.00000 0.00000 + 31 4S 0.18594 -0.11355 0.00000 0.00000 0.00000 + 32 5S -0.03718 0.08289 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 -0.11508 0.00000 0.11006 + 34 6PY 0.00000 0.00000 0.00000 -0.11508 0.00000 + 35 6PZ -0.01477 -0.04388 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.23993 0.00000 -0.23106 + 37 7PY 0.00000 0.00000 0.00000 0.23993 0.00000 + 38 7PZ 0.03653 0.08426 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.16634 0.00000 -0.25686 + 40 8PY 0.00000 0.00000 0.00000 0.16634 0.00000 + 41 8PZ 0.02480 0.08185 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00563 0.00000 -0.00563 + 43 9PY 0.00000 0.00000 0.00000 0.00563 0.00000 + 44 9PZ -0.00084 -0.00091 0.00000 0.00000 0.00000 + 45 10D 0 0.01747 0.02878 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 -0.02495 0.00000 0.04872 + 47 10D-1 0.00000 0.00000 0.00000 -0.02495 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.05213 0.00000 + 49 10D-2 0.00000 0.00000 0.05213 0.00000 -0.05911 + 50 11D 0 0.00001 0.00963 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 -0.00851 0.00000 -0.02849 + 52 11D-1 0.00000 0.00000 0.00000 -0.00851 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.04206 0.00000 + 54 11D-2 0.00000 0.00000 0.04206 0.00000 -0.03370 + 55 3 H 1S 0.11876 0.14760 0.00000 0.24930 0.00000 + 56 2S 0.03868 0.05959 0.00000 0.07856 0.00000 + 57 3S 0.00919 0.01596 0.00000 -0.01298 0.00000 + 58 4PX 0.00000 0.00000 0.00332 0.00000 0.00316 + 59 4PY -0.01183 -0.01264 0.00000 -0.01155 0.00000 + 60 4PZ -0.00569 -0.00359 0.00000 -0.00558 0.00000 + 61 5PX 0.00000 0.00000 0.00636 0.00000 -0.00245 + 62 5PY -0.00077 -0.00215 0.00000 0.00216 0.00000 + 63 5PZ 0.00202 -0.00548 0.00000 0.00862 0.00000 + 64 4 H 1S 0.11876 0.14760 -0.21590 -0.12465 -0.22889 + 65 2S 0.03868 0.05959 -0.06803 -0.03928 -0.05877 + 66 3S 0.00919 0.01596 0.01124 0.00649 0.00205 + 67 4PX 0.01024 0.01095 -0.00783 -0.00644 -0.00795 + 68 4PY 0.00591 0.00632 -0.00644 -0.00040 -0.00642 + 69 4PZ -0.00569 -0.00359 0.00483 0.00279 0.00576 + 70 5PX 0.00067 0.00186 0.00321 -0.00182 0.00764 + 71 5PY 0.00039 0.00107 -0.00182 0.00531 0.00582 + 72 5PZ 0.00202 -0.00548 -0.00747 -0.00431 -0.01619 + 73 5 H 1S 0.11876 0.14760 0.21590 -0.12465 0.22889 + 74 2S 0.03868 0.05959 0.06803 -0.03928 0.05877 + 75 3S 0.00919 0.01596 -0.01124 0.00649 -0.00205 + 76 4PX -0.01024 -0.01095 -0.00783 0.00644 -0.00795 + 77 4PY 0.00591 0.00632 0.00644 -0.00040 0.00642 + 78 4PZ -0.00569 -0.00359 -0.00483 0.00279 -0.00576 + 79 5PX -0.00067 -0.00186 0.00321 0.00182 0.00764 + 80 5PY 0.00039 0.00107 0.00182 0.00531 -0.00582 + 81 5PZ 0.00202 -0.00548 0.00747 -0.00431 0.01619 + 82 6 H 1S 0.11876 -0.14760 0.00000 -0.24930 0.00000 + 83 2S 0.03868 -0.05959 0.00000 -0.07856 0.00000 + 84 3S 0.00919 -0.01596 0.00000 0.01298 0.00000 + 85 4PX 0.00000 0.00000 0.00332 0.00000 -0.00316 + 86 4PY 0.01183 -0.01264 0.00000 -0.01155 0.00000 + 87 4PZ 0.00569 -0.00359 0.00000 -0.00558 0.00000 + 88 5PX 0.00000 0.00000 0.00636 0.00000 0.00245 + 89 5PY 0.00077 -0.00215 0.00000 0.00216 0.00000 + 90 5PZ -0.00202 -0.00548 0.00000 0.00862 0.00000 + 91 7 H 1S 0.11876 -0.14760 -0.21590 0.12465 0.22889 + 92 2S 0.03868 -0.05959 -0.06803 0.03928 0.05877 + 93 3S 0.00919 -0.01596 0.01124 -0.00649 -0.00205 + 94 4PX 0.01024 -0.01095 -0.00783 0.00644 0.00795 + 95 4PY -0.00591 0.00632 0.00644 -0.00040 -0.00642 + 96 4PZ 0.00569 -0.00359 -0.00483 0.00279 0.00576 + 97 5PX 0.00067 -0.00186 0.00321 0.00182 -0.00764 + 98 5PY -0.00039 0.00107 0.00182 0.00531 0.00582 + 99 5PZ -0.00202 -0.00548 0.00747 -0.00431 -0.01619 + 100 8 H 1S 0.11876 -0.14760 0.21590 0.12465 -0.22889 + 101 2S 0.03868 -0.05959 0.06803 0.03928 -0.05877 + 102 3S 0.00919 -0.01596 -0.01124 -0.00649 0.00205 + 103 4PX -0.01024 0.01095 -0.00783 -0.00644 0.00795 + 104 4PY -0.00591 0.00632 -0.00644 -0.00040 0.00642 + 105 4PZ 0.00569 -0.00359 0.00483 0.00279 -0.00576 + 106 5PX -0.00067 0.00186 0.00321 -0.00182 -0.00764 + 107 5PY -0.00039 0.00107 -0.00182 0.00531 -0.00582 + 108 5PZ -0.00202 -0.00548 -0.00747 -0.00431 0.01619 + 16 17 18 19 20 + (EG)--O (A1G)--O (A1G)--V (A2U)--V (EU)--V + Eigenvalues -- -0.47125 -0.40418 0.03921 0.04148 0.06464 + 1 1 Si 1S 0.00000 -0.00804 0.01016 0.00885 0.00000 + 2 2S 0.00000 0.03440 -0.01182 -0.03941 0.00000 + 3 3S 0.00000 -0.06177 0.14862 0.06667 0.00000 + 4 4S 0.00000 -0.07557 -0.31802 -0.32030 0.00000 + 5 5S 0.00000 0.02709 3.00687 5.51775 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.01693 + 7 6PY -0.11006 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 -0.15415 -0.01963 0.00761 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.05032 + 10 7PY 0.23106 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.33649 0.04186 -0.00029 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.46359 + 13 8PY 0.25686 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.22156 0.07497 -1.15459 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 1.34202 + 16 9PY 0.00563 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -0.00551 0.35885 -1.72740 0.00000 + 18 10D 0 0.00000 -0.07780 0.00472 -0.00004 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.04269 + 20 10D-1 0.04872 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.05911 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.04747 + 23 11D 0 0.00000 -0.02247 0.03394 0.33198 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.06290 + 25 11D-1 -0.02849 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.03370 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.08874 + 28 2 Si 1S 0.00000 -0.00804 0.01016 -0.00885 0.00000 + 29 2S 0.00000 0.03440 -0.01182 0.03941 0.00000 + 30 3S 0.00000 -0.06177 0.14862 -0.06667 0.00000 + 31 4S 0.00000 -0.07557 -0.31802 0.32030 0.00000 + 32 5S 0.00000 0.02709 3.00687 -5.51775 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.01693 + 34 6PY 0.11006 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.15415 0.01963 0.00761 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 -0.05032 + 37 7PY -0.23106 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 -0.33649 -0.04186 -0.00029 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 -0.46359 + 40 8PY -0.25686 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 -0.22156 -0.07497 -1.15459 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 1.34202 + 43 9PY -0.00563 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00551 -0.35885 -1.72740 0.00000 + 45 10D 0 0.00000 -0.07780 0.00472 0.00004 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.04269 + 47 10D-1 0.04872 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 -0.05911 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04747 + 50 11D 0 0.00000 -0.02247 0.03394 -0.33198 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.06290 + 52 11D-1 -0.02849 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 -0.03370 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.08874 + 55 3 H 1S 0.26430 0.10627 0.01067 0.00202 0.00000 + 56 2S 0.06786 0.06818 0.00489 0.28525 0.00000 + 57 3S -0.00237 -0.00373 -1.17224 -0.46391 0.00000 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00069 + 59 4PY -0.01165 -0.00562 -0.00520 -0.00126 0.00000 + 60 4PZ -0.00665 0.00370 -0.00158 -0.00260 0.00000 + 61 5PX 0.00000 0.00000 0.00000 0.00000 0.07279 + 62 5PY 0.01100 -0.00163 -0.00230 -0.11200 0.00000 + 63 5PZ 0.01870 -0.00226 0.02173 -0.01026 0.00000 + 64 4 H 1S -0.13215 0.10627 0.01067 0.00202 0.04732 + 65 2S -0.03393 0.06818 0.00489 0.28525 -0.12000 + 66 3S 0.00118 -0.00373 -1.17224 -0.46391 1.00500 + 67 4PX -0.00642 0.00487 0.00450 0.00109 0.00371 + 68 4PY -0.00054 0.00281 0.00260 0.00063 0.00174 + 69 4PZ 0.00332 0.00370 -0.00158 -0.00260 0.00102 + 70 5PX 0.00582 0.00141 0.00199 0.09700 -0.08503 + 71 5PY 0.00092 0.00082 0.00115 0.05600 -0.09112 + 72 5PZ -0.00935 -0.00226 0.02173 -0.01026 0.02077 + 73 5 H 1S -0.13215 0.10627 0.01067 0.00202 -0.04732 + 74 2S -0.03393 0.06818 0.00489 0.28525 0.12000 + 75 3S 0.00118 -0.00373 -1.17224 -0.46391 -1.00500 + 76 4PX 0.00642 -0.00487 -0.00450 -0.00109 0.00371 + 77 4PY -0.00054 0.00281 0.00260 0.00063 -0.00174 + 78 4PZ 0.00332 0.00370 -0.00158 -0.00260 -0.00102 + 79 5PX -0.00582 -0.00141 -0.00199 -0.09700 -0.08503 + 80 5PY 0.00092 0.00082 0.00115 0.05600 0.09112 + 81 5PZ -0.00935 -0.00226 0.02173 -0.01026 -0.02077 + 82 6 H 1S 0.26430 0.10627 0.01067 -0.00202 0.00000 + 83 2S 0.06786 0.06818 0.00489 -0.28525 0.00000 + 84 3S -0.00237 -0.00373 -1.17224 0.46391 0.00000 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00069 + 86 4PY 0.01165 0.00562 0.00520 -0.00126 0.00000 + 87 4PZ 0.00665 -0.00370 0.00158 -0.00260 0.00000 + 88 5PX 0.00000 0.00000 0.00000 0.00000 0.07279 + 89 5PY -0.01100 0.00163 0.00230 -0.11200 0.00000 + 90 5PZ -0.01870 0.00226 -0.02173 -0.01026 0.00000 + 91 7 H 1S -0.13215 0.10627 0.01067 -0.00202 0.04732 + 92 2S -0.03393 0.06818 0.00489 -0.28525 -0.12000 + 93 3S 0.00118 -0.00373 -1.17224 0.46391 1.00500 + 94 4PX -0.00642 0.00487 0.00450 -0.00109 0.00371 + 95 4PY 0.00054 -0.00281 -0.00260 0.00063 -0.00174 + 96 4PZ -0.00332 -0.00370 0.00158 -0.00260 -0.00102 + 97 5PX 0.00582 0.00141 0.00199 -0.09700 -0.08503 + 98 5PY -0.00092 -0.00082 -0.00115 0.05600 0.09112 + 99 5PZ 0.00935 0.00226 -0.02173 -0.01026 -0.02077 + 100 8 H 1S -0.13215 0.10627 0.01067 -0.00202 -0.04732 + 101 2S -0.03393 0.06818 0.00489 -0.28525 0.12000 + 102 3S 0.00118 -0.00373 -1.17224 0.46391 -1.00500 + 103 4PX 0.00642 -0.00487 -0.00450 0.00109 0.00371 + 104 4PY 0.00054 -0.00281 -0.00260 0.00063 0.00174 + 105 4PZ -0.00332 -0.00370 0.00158 -0.00260 0.00102 + 106 5PX -0.00582 -0.00141 -0.00199 0.09700 -0.08503 + 107 5PY -0.00092 -0.00082 -0.00115 0.05600 -0.09112 + 108 5PZ 0.00935 0.00226 -0.02173 -0.01026 0.02077 + 21 22 23 24 25 + (EU)--V (EG)--V (EG)--V (A1G)--V (EG)--V + Eigenvalues -- 0.06464 0.07164 0.07164 0.07454 0.08900 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00386 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.01588 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.03220 0.00000 + 4 4S 0.00000 0.00000 0.00000 -0.05729 0.00000 + 5 5S 0.00000 0.00000 0.00000 1.04098 0.00000 + 6 6PX 0.00000 -0.00689 0.00000 0.00000 -0.03170 + 7 6PY 0.01693 0.00000 -0.00689 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.01204 0.00000 + 9 7PX 0.00000 0.01469 0.00000 0.00000 0.10193 + 10 7PY -0.05032 0.00000 0.01469 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 -0.03363 0.00000 + 12 8PX 0.00000 0.31472 0.00000 0.00000 1.03376 + 13 8PY -0.46359 0.00000 0.31472 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 -0.18377 0.00000 + 15 9PX 0.00000 4.03605 0.00000 0.00000 0.76907 + 16 9PY 1.34202 0.00000 4.03605 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 1.44568 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.06135 0.00000 + 19 10D+1 0.00000 0.00738 0.00000 0.00000 0.01940 + 20 10D-1 -0.04269 0.00000 0.00738 0.00000 0.00000 + 21 10D+2 0.04747 0.00000 0.03825 0.00000 0.00000 + 22 10D-2 0.00000 0.03825 0.00000 0.00000 -0.02288 + 23 11D 0 0.00000 0.00000 0.00000 -0.11079 0.00000 + 24 11D+1 0.00000 -0.22883 0.00000 0.00000 0.24018 + 25 11D-1 -0.06290 0.00000 -0.22883 0.00000 0.00000 + 26 11D+2 -0.08874 0.00000 -0.16534 0.00000 0.00000 + 27 11D-2 0.00000 -0.16534 0.00000 0.00000 -0.17092 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00386 0.00000 + 29 2S 0.00000 0.00000 0.00000 -0.01588 0.00000 + 30 3S 0.00000 0.00000 0.00000 0.03220 0.00000 + 31 4S 0.00000 0.00000 0.00000 -0.05729 0.00000 + 32 5S 0.00000 0.00000 0.00000 1.04098 0.00000 + 33 6PX 0.00000 0.00689 0.00000 0.00000 0.03170 + 34 6PY 0.01693 0.00000 0.00689 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 -0.01204 0.00000 + 36 7PX 0.00000 -0.01469 0.00000 0.00000 -0.10193 + 37 7PY -0.05032 0.00000 -0.01469 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.03363 0.00000 + 39 8PX 0.00000 -0.31472 0.00000 0.00000 -1.03376 + 40 8PY -0.46359 0.00000 -0.31472 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.18377 0.00000 + 42 9PX 0.00000 -4.03605 0.00000 0.00000 -0.76907 + 43 9PY 1.34202 0.00000 -4.03605 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 -1.44568 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.06135 0.00000 + 46 10D+1 0.00000 0.00738 0.00000 0.00000 0.01940 + 47 10D-1 0.04269 0.00000 0.00738 0.00000 0.00000 + 48 10D+2 -0.04747 0.00000 0.03825 0.00000 0.00000 + 49 10D-2 0.00000 0.03825 0.00000 0.00000 -0.02288 + 50 11D 0 0.00000 0.00000 0.00000 -0.11079 0.00000 + 51 11D+1 0.00000 -0.22883 0.00000 0.00000 0.24018 + 52 11D-1 0.06290 0.00000 -0.22883 0.00000 0.00000 + 53 11D+2 0.08874 0.00000 -0.16534 0.00000 0.00000 + 54 11D-2 0.00000 -0.16534 0.00000 0.00000 -0.17092 + 55 3 H 1S -0.05464 0.00000 -0.01872 -0.02337 0.00000 + 56 2S 0.13856 0.00000 -0.19854 0.00602 0.00000 + 57 3S -1.16047 0.00000 -3.45532 -0.23049 0.00000 + 58 4PX 0.00000 0.00293 0.00000 0.00000 0.00283 + 59 4PY 0.00472 0.00000 -0.00040 -0.00089 0.00000 + 60 4PZ -0.00118 0.00000 -0.00236 0.00414 0.00000 + 61 5PX 0.00000 0.05018 0.00000 0.00000 -0.05895 + 62 5PY -0.13764 0.00000 0.00038 -0.04820 0.00000 + 63 5PZ -0.02398 0.00000 0.10636 -0.01364 0.00000 + 64 4 H 1S 0.02732 0.01621 0.00936 -0.02337 -0.02881 + 65 2S -0.06928 0.17194 0.09927 0.00602 0.60204 + 66 3S 0.58024 2.99240 1.72766 -0.23049 2.44103 + 67 4PX 0.00174 0.00044 -0.00144 0.00077 -0.00589 + 68 4PY 0.00169 -0.00144 0.00210 0.00044 -0.00503 + 69 4PZ 0.00059 0.00204 0.00118 0.00414 0.00224 + 70 5PX -0.09112 0.01283 -0.02156 0.04175 0.16685 + 71 5PY 0.02018 -0.02156 0.03773 0.02410 0.13036 + 72 5PZ 0.01199 -0.09211 -0.05318 -0.01364 -0.07210 + 73 5 H 1S 0.02732 -0.01621 0.00936 -0.02337 0.02881 + 74 2S -0.06928 -0.17194 0.09927 0.00602 -0.60204 + 75 3S 0.58024 -2.99240 1.72766 -0.23049 -2.44103 + 76 4PX -0.00174 0.00044 0.00144 -0.00077 -0.00589 + 77 4PY 0.00169 0.00144 0.00210 0.00044 0.00503 + 78 4PZ 0.00059 -0.00204 0.00118 0.00414 -0.00224 + 79 5PX 0.09112 0.01283 0.02156 -0.04175 0.16685 + 80 5PY 0.02018 0.02156 0.03773 0.02410 -0.13036 + 81 5PZ 0.01199 0.09211 -0.05318 -0.01364 0.07210 + 82 6 H 1S 0.05464 0.00000 -0.01872 -0.02337 0.00000 + 83 2S -0.13856 0.00000 -0.19854 0.00602 0.00000 + 84 3S 1.16047 0.00000 -3.45532 -0.23049 0.00000 + 85 4PX 0.00000 -0.00293 0.00000 0.00000 -0.00283 + 86 4PY 0.00472 0.00000 0.00040 0.00089 0.00000 + 87 4PZ -0.00118 0.00000 0.00236 -0.00414 0.00000 + 88 5PX 0.00000 -0.05018 0.00000 0.00000 0.05895 + 89 5PY -0.13764 0.00000 -0.00038 0.04820 0.00000 + 90 5PZ -0.02398 0.00000 -0.10636 0.01364 0.00000 + 91 7 H 1S -0.02732 -0.01621 0.00936 -0.02337 0.02881 + 92 2S 0.06928 -0.17194 0.09927 0.00602 -0.60204 + 93 3S -0.58024 -2.99240 1.72766 -0.23049 -2.44103 + 94 4PX -0.00174 -0.00044 -0.00144 0.00077 0.00589 + 95 4PY 0.00169 -0.00144 -0.00210 -0.00044 -0.00503 + 96 4PZ 0.00059 0.00204 -0.00118 -0.00414 0.00224 + 97 5PX 0.09112 -0.01283 -0.02156 0.04175 -0.16685 + 98 5PY 0.02018 -0.02156 -0.03773 -0.02410 0.13036 + 99 5PZ 0.01199 -0.09211 0.05318 0.01364 -0.07210 + 100 8 H 1S -0.02732 0.01621 0.00936 -0.02337 -0.02881 + 101 2S 0.06928 0.17194 0.09927 0.00602 0.60204 + 102 3S -0.58024 2.99240 1.72766 -0.23049 2.44103 + 103 4PX 0.00174 -0.00044 0.00144 -0.00077 0.00589 + 104 4PY 0.00169 0.00144 -0.00210 -0.00044 0.00503 + 105 4PZ 0.00059 -0.00204 -0.00118 -0.00414 -0.00224 + 106 5PX -0.09112 -0.01283 0.02156 -0.04175 -0.16685 + 107 5PY 0.02018 0.02156 -0.03773 -0.02410 -0.13036 + 108 5PZ 0.01199 0.09211 0.05318 0.01364 0.07210 + 26 27 28 29 30 + (EG)--V (EU)--V (EU)--V (A2U)--V (A2U)--V + Eigenvalues -- 0.08900 0.10226 0.10226 0.10294 0.14010 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00555 -0.02114 + 2 2S 0.00000 0.00000 0.00000 -0.00551 0.07945 + 3 3S 0.00000 0.00000 0.00000 0.08377 -0.19653 + 4 4S 0.00000 0.00000 0.00000 -0.23749 -1.71532 + 5 5S 0.00000 0.00000 0.00000 5.67412 10.75670 + 6 6PX 0.00000 0.00000 -0.04374 0.00000 0.00000 + 7 6PY 0.03170 0.04374 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.02015 -0.05416 + 9 7PX 0.00000 0.00000 0.11684 0.00000 0.00000 + 10 7PY -0.10193 -0.11684 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.05409 0.16011 + 12 8PX 0.00000 0.00000 0.94499 0.00000 0.00000 + 13 8PY -1.03376 -0.94499 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.01453 -2.63235 + 15 9PX 0.00000 0.00000 3.04661 0.00000 0.00000 + 16 9PY -0.76907 -3.04661 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 4.25214 -1.97195 + 18 10D 0 0.00000 0.00000 0.00000 0.03676 0.10841 + 19 10D+1 0.00000 0.00000 -0.03142 0.00000 0.00000 + 20 10D-1 -0.01940 0.03142 0.00000 0.00000 0.00000 + 21 10D+2 0.02288 -0.00871 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00871 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.07554 0.91751 + 24 11D+1 0.00000 0.00000 0.13196 0.00000 0.00000 + 25 11D-1 -0.24018 -0.13196 0.00000 0.00000 0.00000 + 26 11D+2 0.17092 0.29348 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 -0.29348 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 -0.00555 0.02114 + 29 2S 0.00000 0.00000 0.00000 0.00551 -0.07945 + 30 3S 0.00000 0.00000 0.00000 -0.08377 0.19653 + 31 4S 0.00000 0.00000 0.00000 0.23749 1.71532 + 32 5S 0.00000 0.00000 0.00000 -5.67412 -10.75670 + 33 6PX 0.00000 0.00000 -0.04374 0.00000 0.00000 + 34 6PY -0.03170 0.04374 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 -0.02015 -0.05416 + 36 7PX 0.00000 0.00000 0.11684 0.00000 0.00000 + 37 7PY 0.10193 -0.11684 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.05409 0.16011 + 39 8PX 0.00000 0.00000 0.94499 0.00000 0.00000 + 40 8PY 1.03376 -0.94499 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.01453 -2.63235 + 42 9PX 0.00000 0.00000 3.04661 0.00000 0.00000 + 43 9PY 0.76907 -3.04661 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 4.25214 -1.97195 + 45 10D 0 0.00000 0.00000 0.00000 -0.03676 -0.10841 + 46 10D+1 0.00000 0.00000 0.03142 0.00000 0.00000 + 47 10D-1 -0.01940 -0.03142 0.00000 0.00000 0.00000 + 48 10D+2 0.02288 0.00871 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 -0.00871 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.07554 -0.91751 + 51 11D+1 0.00000 0.00000 -0.13196 0.00000 0.00000 + 52 11D-1 -0.24018 0.13196 0.00000 0.00000 0.00000 + 53 11D+2 0.17092 -0.29348 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.29348 0.00000 0.00000 + 55 3 H 1S -0.03327 0.04212 0.00000 -0.01599 0.00059 + 56 2S 0.69518 0.75023 0.00000 -0.01348 0.77028 + 57 3S 2.81866 5.87698 0.00000 -4.31074 -0.85417 + 58 4PX 0.00000 0.00000 0.00412 0.00000 0.00000 + 59 4PY 0.00879 0.00421 0.00000 -0.00573 0.00465 + 60 4PZ 0.00259 0.00561 0.00000 0.00107 0.00843 + 61 5PX 0.00000 0.00000 0.00993 0.00000 0.00000 + 62 5PY -0.24211 -0.18244 0.00000 0.00077 -0.29722 + 63 5PZ -0.08326 -0.06921 0.00000 0.01583 0.01602 + 64 4 H 1S 0.01664 -0.02106 0.03647 -0.01599 0.00059 + 65 2S -0.34759 -0.37512 0.64972 -0.01348 0.77028 + 66 3S -1.40933 -2.93849 5.08961 -4.31074 -0.85417 + 67 4PX 0.00503 0.00361 -0.00213 0.00496 -0.00403 + 68 4PY 0.00008 -0.00204 -0.00361 0.00287 -0.00233 + 69 4PZ -0.00129 -0.00280 0.00486 0.00107 0.00843 + 70 5PX -0.13036 -0.07470 0.13931 -0.00067 0.25740 + 71 5PY -0.01632 -0.05306 0.07470 -0.00039 0.14861 + 72 5PZ 0.04163 0.03461 -0.05994 0.01583 0.01602 + 73 5 H 1S 0.01664 -0.02106 -0.03647 -0.01599 0.00059 + 74 2S -0.34759 -0.37512 -0.64972 -0.01348 0.77028 + 75 3S -1.40933 -2.93849 -5.08961 -4.31074 -0.85417 + 76 4PX -0.00503 -0.00361 -0.00213 -0.00496 0.00403 + 77 4PY 0.00008 -0.00204 0.00361 0.00287 -0.00233 + 78 4PZ -0.00129 -0.00280 -0.00486 0.00107 0.00843 + 79 5PX 0.13036 0.07470 0.13931 0.00067 -0.25740 + 80 5PY -0.01632 -0.05306 -0.07470 -0.00039 0.14861 + 81 5PZ 0.04163 0.03461 0.05994 0.01583 0.01602 + 82 6 H 1S -0.03327 -0.04212 0.00000 0.01599 -0.00059 + 83 2S 0.69518 -0.75023 0.00000 0.01348 -0.77028 + 84 3S 2.81866 -5.87698 0.00000 4.31074 0.85417 + 85 4PX 0.00000 0.00000 0.00412 0.00000 0.00000 + 86 4PY -0.00879 0.00421 0.00000 -0.00573 0.00465 + 87 4PZ -0.00259 0.00561 0.00000 0.00107 0.00843 + 88 5PX 0.00000 0.00000 0.00993 0.00000 0.00000 + 89 5PY 0.24211 -0.18244 0.00000 0.00077 -0.29722 + 90 5PZ 0.08326 -0.06921 0.00000 0.01583 0.01602 + 91 7 H 1S 0.01664 0.02106 0.03647 0.01599 -0.00059 + 92 2S -0.34759 0.37512 0.64972 0.01348 -0.77028 + 93 3S -1.40933 2.93849 5.08961 4.31074 0.85417 + 94 4PX 0.00503 -0.00361 -0.00213 -0.00496 0.00403 + 95 4PY -0.00008 -0.00204 0.00361 0.00287 -0.00233 + 96 4PZ 0.00129 -0.00280 -0.00486 0.00107 0.00843 + 97 5PX -0.13036 0.07470 0.13931 0.00067 -0.25740 + 98 5PY 0.01632 -0.05306 -0.07470 -0.00039 0.14861 + 99 5PZ -0.04163 0.03461 0.05994 0.01583 0.01602 + 100 8 H 1S 0.01664 0.02106 -0.03647 0.01599 -0.00059 + 101 2S -0.34759 0.37512 -0.64972 0.01348 -0.77028 + 102 3S -1.40933 2.93849 -5.08961 4.31074 0.85417 + 103 4PX -0.00503 0.00361 -0.00213 0.00496 -0.00403 + 104 4PY -0.00008 -0.00204 -0.00361 0.00287 -0.00233 + 105 4PZ 0.00129 -0.00280 0.00486 0.00107 0.00843 + 106 5PX 0.13036 -0.07470 0.13931 -0.00067 0.25740 + 107 5PY 0.01632 -0.05306 0.07470 -0.00039 0.14861 + 108 5PZ -0.04163 0.03461 -0.05994 0.01583 0.01602 + 31 32 33 34 35 + (EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V + Eigenvalues -- 0.15906 0.15906 0.16539 0.19544 0.19544 + 1 1 Si 1S 0.00000 0.00000 -0.01468 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.14312 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.05066 0.00000 0.00000 + 4 4S 0.00000 0.00000 -2.44202 0.00000 0.00000 + 5 5S 0.00000 0.00000 6.43082 0.00000 0.00000 + 6 6PX 0.04848 0.00000 0.00000 0.04790 0.00000 + 7 6PY 0.00000 -0.04848 0.00000 0.00000 -0.04790 + 8 6PZ 0.00000 0.00000 0.02533 0.00000 0.00000 + 9 7PX -0.07787 0.00000 0.00000 -0.09452 0.00000 + 10 7PY 0.00000 0.07787 0.00000 0.00000 0.09452 + 11 7PZ 0.00000 0.00000 -0.06414 0.00000 0.00000 + 12 8PX 0.56727 0.00000 0.00000 1.27206 0.00000 + 13 8PY 0.00000 -0.56727 0.00000 0.00000 -1.27206 + 14 8PZ 0.00000 0.00000 -0.33429 0.00000 0.00000 + 15 9PX 2.71739 0.00000 0.00000 2.93796 0.00000 + 16 9PY 0.00000 -2.71739 0.00000 0.00000 -2.93796 + 17 9PZ 0.00000 0.00000 0.96596 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.02870 0.00000 0.00000 + 19 10D+1 0.12701 0.00000 0.00000 0.01084 0.00000 + 20 10D-1 0.00000 -0.12701 0.00000 0.00000 -0.01084 + 21 10D+2 0.00000 0.06906 0.00000 0.00000 0.11771 + 22 10D-2 -0.06906 0.00000 0.00000 -0.11771 0.00000 + 23 11D 0 0.00000 0.00000 -0.07220 0.00000 0.00000 + 24 11D+1 0.48320 0.00000 0.00000 -0.61124 0.00000 + 25 11D-1 0.00000 -0.48320 0.00000 0.00000 0.61124 + 26 11D+2 0.00000 0.64521 0.00000 0.00000 0.97113 + 27 11D-2 -0.64521 0.00000 0.00000 -0.97113 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.01468 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.14312 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.05066 0.00000 0.00000 + 31 4S 0.00000 0.00000 -2.44202 0.00000 0.00000 + 32 5S 0.00000 0.00000 6.43082 0.00000 0.00000 + 33 6PX 0.04848 0.00000 0.00000 -0.04790 0.00000 + 34 6PY 0.00000 -0.04848 0.00000 0.00000 0.04790 + 35 6PZ 0.00000 0.00000 -0.02533 0.00000 0.00000 + 36 7PX -0.07787 0.00000 0.00000 0.09452 0.00000 + 37 7PY 0.00000 0.07787 0.00000 0.00000 -0.09452 + 38 7PZ 0.00000 0.00000 0.06414 0.00000 0.00000 + 39 8PX 0.56727 0.00000 0.00000 -1.27206 0.00000 + 40 8PY 0.00000 -0.56727 0.00000 0.00000 1.27206 + 41 8PZ 0.00000 0.00000 0.33429 0.00000 0.00000 + 42 9PX 2.71739 0.00000 0.00000 -2.93796 0.00000 + 43 9PY 0.00000 -2.71739 0.00000 0.00000 2.93796 + 44 9PZ 0.00000 0.00000 -0.96596 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.02870 0.00000 0.00000 + 46 10D+1 -0.12701 0.00000 0.00000 0.01084 0.00000 + 47 10D-1 0.00000 0.12701 0.00000 0.00000 -0.01084 + 48 10D+2 0.00000 -0.06906 0.00000 0.00000 0.11771 + 49 10D-2 0.06906 0.00000 0.00000 -0.11771 0.00000 + 50 11D 0 0.00000 0.00000 -0.07220 0.00000 0.00000 + 51 11D+1 -0.48320 0.00000 0.00000 -0.61124 0.00000 + 52 11D-1 0.00000 0.48320 0.00000 0.00000 0.61124 + 53 11D+2 0.00000 -0.64521 0.00000 0.00000 0.97113 + 54 11D-2 0.64521 0.00000 0.00000 -0.97113 0.00000 + 55 3 H 1S 0.00000 -0.14712 0.02167 0.00000 -0.07699 + 56 2S 0.00000 0.63883 0.19260 0.00000 0.95049 + 57 3S 0.00000 4.87061 -1.77684 0.00000 3.09037 + 58 4PX -0.00575 0.00000 0.00000 -0.01588 0.00000 + 59 4PY 0.00000 0.00429 0.00772 0.00000 -0.00521 + 60 4PZ 0.00000 -0.00125 -0.00292 0.00000 0.00926 + 61 5PX 0.01237 0.00000 0.00000 0.05698 0.00000 + 62 5PY 0.00000 -0.17645 -0.07372 0.00000 -0.17073 + 63 5PZ 0.00000 -0.12762 -0.00682 0.00000 -0.34692 + 64 4 H 1S -0.12741 0.07356 0.02167 -0.06667 0.03849 + 65 2S 0.55324 -0.31941 0.19260 0.82315 -0.47524 + 66 3S 4.21807 -2.43531 -1.77684 2.67634 -1.54519 + 67 4PX -0.00465 -0.00063 -0.00668 -0.00007 -0.00913 + 68 4PY 0.00063 0.00538 -0.00386 0.00913 0.01061 + 69 4PZ -0.00108 0.00063 -0.00292 0.00802 -0.00463 + 70 5PX 0.13543 -0.07105 0.06385 0.14229 -0.04926 + 71 5PY 0.07105 -0.05339 0.03686 0.04926 -0.08542 + 72 5PZ -0.11052 0.06381 -0.00682 -0.30044 0.17346 + 73 5 H 1S 0.12741 0.07356 0.02167 0.06667 0.03849 + 74 2S -0.55324 -0.31941 0.19260 -0.82315 -0.47524 + 75 3S -4.21807 -2.43531 -1.77684 -2.67634 -1.54519 + 76 4PX -0.00465 0.00063 0.00668 -0.00007 0.00913 + 77 4PY -0.00063 0.00538 -0.00386 -0.00913 0.01061 + 78 4PZ 0.00108 0.00063 -0.00292 -0.00802 -0.00463 + 79 5PX 0.13543 0.07105 -0.06385 0.14229 0.04926 + 80 5PY -0.07105 -0.05339 0.03686 -0.04926 -0.08542 + 81 5PZ 0.11052 0.06381 -0.00682 0.30044 0.17346 + 82 6 H 1S 0.00000 0.14712 0.02167 0.00000 -0.07699 + 83 2S 0.00000 -0.63883 0.19260 0.00000 0.95049 + 84 3S 0.00000 -4.87061 -1.77684 0.00000 3.09037 + 85 4PX -0.00575 0.00000 0.00000 0.01588 0.00000 + 86 4PY 0.00000 0.00429 -0.00772 0.00000 0.00521 + 87 4PZ 0.00000 -0.00125 0.00292 0.00000 -0.00926 + 88 5PX 0.01237 0.00000 0.00000 -0.05698 0.00000 + 89 5PY 0.00000 -0.17645 0.07372 0.00000 0.17073 + 90 5PZ 0.00000 -0.12762 0.00682 0.00000 0.34692 + 91 7 H 1S -0.12741 -0.07356 0.02167 0.06667 0.03849 + 92 2S 0.55324 0.31941 0.19260 -0.82315 -0.47524 + 93 3S 4.21807 2.43531 -1.77684 -2.67634 -1.54519 + 94 4PX -0.00465 0.00063 -0.00668 0.00007 -0.00913 + 95 4PY -0.00063 0.00538 0.00386 0.00913 -0.01061 + 96 4PZ 0.00108 0.00063 0.00292 0.00802 0.00463 + 97 5PX 0.13543 0.07105 0.06385 -0.14229 -0.04926 + 98 5PY -0.07105 -0.05339 -0.03686 0.04926 0.08542 + 99 5PZ 0.11052 0.06381 0.00682 -0.30044 -0.17346 + 100 8 H 1S 0.12741 -0.07356 0.02167 -0.06667 0.03849 + 101 2S -0.55324 0.31941 0.19260 0.82315 -0.47524 + 102 3S -4.21807 2.43531 -1.77684 2.67634 -1.54519 + 103 4PX -0.00465 -0.00063 0.00668 0.00007 0.00913 + 104 4PY 0.00063 0.00538 0.00386 -0.00913 -0.01061 + 105 4PZ -0.00108 0.00063 0.00292 -0.00802 0.00463 + 106 5PX 0.13543 -0.07105 -0.06385 -0.14229 0.04926 + 107 5PY 0.07105 -0.05339 -0.03686 -0.04926 0.08542 + 108 5PZ -0.11052 0.06381 0.00682 0.30044 -0.17346 + 36 37 38 39 40 + (A2U)--V (EU)--V (EU)--V (A1G)--V (A2U)--V + Eigenvalues -- 0.21677 0.23825 0.23825 0.24672 0.28943 + 1 1 Si 1S -0.00308 0.00000 0.00000 0.00722 0.02935 + 2 2S 0.06120 0.00000 0.00000 0.02369 -0.17370 + 3 3S 0.07380 0.00000 0.00000 0.17515 0.15067 + 4 4S -2.08159 0.00000 0.00000 -2.54585 0.07559 + 5 5S 10.18809 0.00000 0.00000 3.31377 6.39951 + 6 6PX 0.00000 -0.01755 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 -0.01755 0.00000 0.00000 + 8 6PZ 0.08890 0.00000 0.00000 0.00192 0.03044 + 9 7PX 0.00000 0.04279 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.04279 0.00000 0.00000 + 11 7PZ -0.18474 0.00000 0.00000 -0.02918 -0.06566 + 12 8PX 0.00000 1.04343 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 1.04343 0.00000 0.00000 + 14 8PZ -1.47548 0.00000 0.00000 0.10656 -2.08840 + 15 9PX 0.00000 -0.75091 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.75091 0.00000 0.00000 + 17 9PZ 1.35365 0.00000 0.00000 -0.65037 -1.84550 + 18 10D 0 -0.04255 0.00000 0.00000 0.07454 0.02487 + 19 10D+1 0.00000 0.04855 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.04855 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.04073 0.00000 0.00000 + 22 10D-2 0.00000 0.04073 0.00000 0.00000 0.00000 + 23 11D 0 -0.28271 0.00000 0.00000 0.96034 0.32126 + 24 11D+1 0.00000 0.72530 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.72530 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.78840 0.00000 0.00000 + 27 11D-2 0.00000 0.78840 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00308 0.00000 0.00000 0.00722 -0.02935 + 29 2S -0.06120 0.00000 0.00000 0.02369 0.17370 + 30 3S -0.07380 0.00000 0.00000 0.17515 -0.15067 + 31 4S 2.08159 0.00000 0.00000 -2.54585 -0.07559 + 32 5S -10.18809 0.00000 0.00000 3.31377 -6.39951 + 33 6PX 0.00000 -0.01755 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 -0.01755 0.00000 0.00000 + 35 6PZ 0.08890 0.00000 0.00000 -0.00192 0.03044 + 36 7PX 0.00000 0.04279 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.04279 0.00000 0.00000 + 38 7PZ -0.18474 0.00000 0.00000 0.02918 -0.06566 + 39 8PX 0.00000 1.04343 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 1.04343 0.00000 0.00000 + 41 8PZ -1.47548 0.00000 0.00000 -0.10656 -2.08840 + 42 9PX 0.00000 -0.75091 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 -0.75091 0.00000 0.00000 + 44 9PZ 1.35365 0.00000 0.00000 0.65037 -1.84550 + 45 10D 0 0.04255 0.00000 0.00000 0.07454 -0.02487 + 46 10D+1 0.00000 -0.04855 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.04855 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 -0.04073 0.00000 0.00000 + 49 10D-2 0.00000 -0.04073 0.00000 0.00000 0.00000 + 50 11D 0 0.28271 0.00000 0.00000 0.96034 -0.32126 + 51 11D+1 0.00000 -0.72530 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 -0.72530 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 -0.78840 0.00000 0.00000 + 54 11D-2 0.00000 -0.78840 0.00000 0.00000 0.00000 + 55 3 H 1S 0.02719 0.00000 -0.03751 -0.08822 -0.11589 + 56 2S 0.36464 0.00000 -0.57792 0.14259 -0.24802 + 57 3S -2.95939 0.00000 1.08466 -0.74923 0.31893 + 58 4PX 0.00000 0.02094 0.00000 0.00000 0.00000 + 59 4PY 0.00733 0.00000 -0.00012 0.00394 0.00732 + 60 4PZ -0.00772 0.00000 0.01230 0.00704 -0.00087 + 61 5PX 0.00000 -0.25817 0.00000 0.00000 0.00000 + 62 5PY -0.15543 0.00000 0.13997 -0.15323 -0.39195 + 63 5PZ -0.00610 0.00000 -0.07843 -0.03923 0.01991 + 64 4 H 1S 0.02719 0.03249 0.01876 -0.08822 -0.11589 + 65 2S 0.36464 0.50049 0.28896 0.14259 -0.24802 + 66 3S -2.95939 -0.93934 -0.54233 -0.74923 0.31893 + 67 4PX -0.00635 0.00514 -0.00912 -0.00342 -0.00634 + 68 4PY -0.00367 -0.00912 0.01567 -0.00197 -0.00366 + 69 4PZ -0.00772 -0.01065 -0.00615 0.00704 -0.00087 + 70 5PX 0.13461 0.04044 0.17240 0.13270 0.33944 + 71 5PY 0.07772 0.17240 -0.15864 0.07661 0.19597 + 72 5PZ -0.00610 0.06792 0.03921 -0.03923 0.01991 + 73 5 H 1S 0.02719 -0.03249 0.01876 -0.08822 -0.11589 + 74 2S 0.36464 -0.50049 0.28896 0.14259 -0.24802 + 75 3S -2.95939 0.93934 -0.54233 -0.74923 0.31893 + 76 4PX 0.00635 0.00514 0.00912 0.00342 0.00634 + 77 4PY -0.00367 0.00912 0.01567 -0.00197 -0.00366 + 78 4PZ -0.00772 0.01065 -0.00615 0.00704 -0.00087 + 79 5PX -0.13461 0.04044 -0.17240 -0.13270 -0.33944 + 80 5PY 0.07772 -0.17240 -0.15864 0.07661 0.19597 + 81 5PZ -0.00610 -0.06792 0.03921 -0.03923 0.01991 + 82 6 H 1S -0.02719 0.00000 0.03751 -0.08822 0.11589 + 83 2S -0.36464 0.00000 0.57792 0.14259 0.24802 + 84 3S 2.95939 0.00000 -1.08466 -0.74923 -0.31893 + 85 4PX 0.00000 0.02094 0.00000 0.00000 0.00000 + 86 4PY 0.00733 0.00000 -0.00012 -0.00394 0.00732 + 87 4PZ -0.00772 0.00000 0.01230 -0.00704 -0.00087 + 88 5PX 0.00000 -0.25817 0.00000 0.00000 0.00000 + 89 5PY -0.15543 0.00000 0.13997 0.15323 -0.39195 + 90 5PZ -0.00610 0.00000 -0.07843 0.03923 0.01991 + 91 7 H 1S -0.02719 0.03249 -0.01876 -0.08822 0.11589 + 92 2S -0.36464 0.50049 -0.28896 0.14259 0.24802 + 93 3S 2.95939 -0.93934 0.54233 -0.74923 -0.31893 + 94 4PX 0.00635 0.00514 0.00912 -0.00342 0.00634 + 95 4PY -0.00367 0.00912 0.01567 0.00197 -0.00366 + 96 4PZ -0.00772 0.01065 -0.00615 -0.00704 -0.00087 + 97 5PX -0.13461 0.04044 -0.17240 0.13270 -0.33944 + 98 5PY 0.07772 -0.17240 -0.15864 -0.07661 0.19597 + 99 5PZ -0.00610 -0.06792 0.03921 0.03923 0.01991 + 100 8 H 1S -0.02719 -0.03249 -0.01876 -0.08822 0.11589 + 101 2S -0.36464 -0.50049 -0.28896 0.14259 0.24802 + 102 3S 2.95939 0.93934 0.54233 -0.74923 -0.31893 + 103 4PX -0.00635 0.00514 -0.00912 0.00342 -0.00634 + 104 4PY -0.00367 -0.00912 0.01567 0.00197 -0.00366 + 105 4PZ -0.00772 -0.01065 -0.00615 -0.00704 -0.00087 + 106 5PX 0.13461 0.04044 0.17240 -0.13270 0.33944 + 107 5PY 0.07772 0.17240 -0.15864 -0.07661 0.19597 + 108 5PZ -0.00610 0.06792 0.03921 0.03923 0.01991 + 41 42 43 44 45 + (EG)--V (EG)--V (A1G)--V (A2U)--V (EU)--V + Eigenvalues -- 0.32065 0.32065 0.34536 0.35739 0.37008 + 1 1 Si 1S 0.00000 0.00000 0.01344 -0.01027 0.00000 + 2 2S 0.00000 0.00000 -0.08012 0.09684 0.00000 + 3 3S 0.00000 0.00000 0.06891 0.02254 0.00000 + 4 4S 0.00000 0.00000 -1.07370 -1.19667 0.00000 + 5 5S 0.00000 0.00000 2.10000 -4.85413 0.00000 + 6 6PX 0.00000 0.07572 0.00000 0.00000 0.09484 + 7 6PY 0.07572 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.08141 -0.07777 0.00000 + 9 7PX 0.00000 -0.11715 0.00000 0.00000 -0.18635 + 10 7PY -0.11715 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.17261 0.14174 0.00000 + 12 8PX 0.00000 0.62889 0.00000 0.00000 3.31518 + 13 8PY 0.62889 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.09402 5.85811 0.00000 + 15 9PX 0.00000 -0.68077 0.00000 0.00000 0.59243 + 16 9PY -0.68077 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.59098 1.65084 0.00000 + 18 10D 0 0.00000 0.00000 0.01408 0.00871 0.00000 + 19 10D+1 0.00000 0.02336 0.00000 0.00000 0.11518 + 20 10D-1 0.02336 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.02298 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 -0.02298 0.00000 0.00000 -0.09466 + 23 11D 0 0.00000 0.00000 -0.56831 -2.78238 0.00000 + 24 11D+1 0.00000 2.31306 0.00000 0.00000 0.74476 + 25 11D-1 2.31306 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.16453 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 -0.16453 0.00000 0.00000 -0.40587 + 28 2 Si 1S 0.00000 0.00000 0.01344 0.01027 0.00000 + 29 2S 0.00000 0.00000 -0.08012 -0.09684 0.00000 + 30 3S 0.00000 0.00000 0.06891 -0.02254 0.00000 + 31 4S 0.00000 0.00000 -1.07370 1.19667 0.00000 + 32 5S 0.00000 0.00000 2.10000 4.85413 0.00000 + 33 6PX 0.00000 -0.07572 0.00000 0.00000 0.09484 + 34 6PY -0.07572 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.08141 -0.07777 0.00000 + 36 7PX 0.00000 0.11715 0.00000 0.00000 -0.18635 + 37 7PY 0.11715 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 -0.17261 0.14174 0.00000 + 39 8PX 0.00000 -0.62889 0.00000 0.00000 3.31518 + 40 8PY -0.62889 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.09402 5.85811 0.00000 + 42 9PX 0.00000 0.68077 0.00000 0.00000 0.59243 + 43 9PY 0.68077 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 -0.59098 1.65084 0.00000 + 45 10D 0 0.00000 0.00000 0.01408 -0.00871 0.00000 + 46 10D+1 0.00000 0.02336 0.00000 0.00000 -0.11518 + 47 10D-1 0.02336 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 -0.02298 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 -0.02298 0.00000 0.00000 0.09466 + 50 11D 0 0.00000 0.00000 -0.56831 2.78238 0.00000 + 51 11D+1 0.00000 2.31306 0.00000 0.00000 -0.74476 + 52 11D-1 2.31306 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 -0.16453 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 -0.16453 0.00000 0.00000 0.40587 + 55 3 H 1S 0.00247 0.00000 -0.06656 0.02008 0.00000 + 56 2S -1.69755 0.00000 -0.18831 -1.76999 0.00000 + 57 3S -0.63028 0.00000 -0.40087 -0.31882 0.00000 + 58 4PX 0.00000 0.00682 0.00000 0.00000 0.00213 + 59 4PY -0.00528 0.00000 0.00414 0.00474 0.00000 + 60 4PZ 0.01652 0.00000 0.00468 0.00061 0.00000 + 61 5PX 0.00000 -0.30973 0.00000 0.00000 -0.31608 + 62 5PY 0.58936 0.00000 -0.46209 0.19311 0.00000 + 63 5PZ -0.07310 0.00000 -0.16378 0.25882 0.00000 + 64 4 H 1S -0.00124 -0.00214 -0.06656 0.02008 0.04148 + 65 2S 0.84877 1.47012 -0.18831 -1.76999 2.41298 + 66 3S 0.31514 0.54584 -0.40087 -0.31882 1.75247 + 67 4PX -0.00524 -0.00225 -0.00358 -0.00411 0.00436 + 68 4PY 0.00380 -0.00524 -0.00207 -0.00237 0.00129 + 69 4PZ -0.00826 -0.01431 0.00468 0.00061 -0.00284 + 70 5PX 0.38931 0.36458 0.40018 -0.16724 0.86731 + 71 5PY -0.08496 0.38931 0.23105 -0.09656 0.68323 + 72 5PZ 0.03655 0.06330 -0.16378 0.25882 -0.23255 + 73 5 H 1S -0.00124 0.00214 -0.06656 0.02008 -0.04148 + 74 2S 0.84877 -1.47012 -0.18831 -1.76999 -2.41298 + 75 3S 0.31514 -0.54584 -0.40087 -0.31882 -1.75247 + 76 4PX 0.00524 -0.00225 0.00358 0.00411 0.00436 + 77 4PY 0.00380 0.00524 -0.00207 -0.00237 -0.00129 + 78 4PZ -0.00826 0.01431 0.00468 0.00061 0.00284 + 79 5PX -0.38931 0.36458 -0.40018 0.16724 0.86731 + 80 5PY -0.08496 -0.38931 0.23105 -0.09656 -0.68323 + 81 5PZ 0.03655 -0.06330 -0.16378 0.25882 0.23255 + 82 6 H 1S 0.00247 0.00000 -0.06656 -0.02008 0.00000 + 83 2S -1.69755 0.00000 -0.18831 1.76999 0.00000 + 84 3S -0.63028 0.00000 -0.40087 0.31882 0.00000 + 85 4PX 0.00000 -0.00682 0.00000 0.00000 0.00213 + 86 4PY 0.00528 0.00000 -0.00414 0.00474 0.00000 + 87 4PZ -0.01652 0.00000 -0.00468 0.00061 0.00000 + 88 5PX 0.00000 0.30973 0.00000 0.00000 -0.31608 + 89 5PY -0.58936 0.00000 0.46209 0.19311 0.00000 + 90 5PZ 0.07310 0.00000 0.16378 0.25882 0.00000 + 91 7 H 1S -0.00124 0.00214 -0.06656 -0.02008 0.04148 + 92 2S 0.84877 -1.47012 -0.18831 1.76999 2.41298 + 93 3S 0.31514 -0.54584 -0.40087 0.31882 1.75247 + 94 4PX -0.00524 0.00225 -0.00358 0.00411 0.00436 + 95 4PY -0.00380 -0.00524 0.00207 -0.00237 -0.00129 + 96 4PZ 0.00826 -0.01431 -0.00468 0.00061 0.00284 + 97 5PX 0.38931 -0.36458 0.40018 0.16724 0.86731 + 98 5PY 0.08496 0.38931 -0.23105 -0.09656 -0.68323 + 99 5PZ -0.03655 0.06330 0.16378 0.25882 0.23255 + 100 8 H 1S -0.00124 -0.00214 -0.06656 -0.02008 -0.04148 + 101 2S 0.84877 1.47012 -0.18831 1.76999 -2.41298 + 102 3S 0.31514 0.54584 -0.40087 0.31882 -1.75247 + 103 4PX 0.00524 0.00225 0.00358 -0.00411 0.00436 + 104 4PY -0.00380 0.00524 0.00207 -0.00237 0.00129 + 105 4PZ 0.00826 0.01431 -0.00468 0.00061 -0.00284 + 106 5PX -0.38931 -0.36458 -0.40018 -0.16724 0.86731 + 107 5PY 0.08496 -0.38931 -0.23105 -0.09656 0.68323 + 108 5PZ -0.03655 -0.06330 0.16378 0.25882 -0.23255 + 46 47 48 49 50 + (EU)--V (EG)--V (EG)--V (EG)--V (EG)--V + Eigenvalues -- 0.37008 0.39953 0.39953 0.41009 0.41009 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 -0.05665 0.04084 0.00000 + 7 6PY 0.09484 0.05665 0.00000 0.00000 0.04084 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.14231 -0.06187 0.00000 + 10 7PY -0.18635 -0.14231 0.00000 0.00000 -0.06187 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 1.80663 4.67694 0.00000 + 13 8PY 3.31518 -1.80663 0.00000 0.00000 4.67694 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.29726 0.48913 0.00000 + 16 9PY 0.59243 -0.29726 0.00000 0.00000 0.48913 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 -0.00204 0.03684 0.00000 + 20 10D-1 0.11518 0.00204 0.00000 0.00000 0.03684 + 21 10D+2 -0.09466 -0.01829 0.00000 0.00000 -0.05466 + 22 10D-2 0.00000 0.00000 0.01829 -0.05466 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 1.26572 -1.16341 0.00000 + 25 11D-1 0.74476 -1.26572 0.00000 0.00000 -1.16341 + 26 11D+2 -0.40587 1.10078 0.00000 0.00000 -0.61900 + 27 11D-2 0.00000 0.00000 -1.10078 -0.61900 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.05665 -0.04084 0.00000 + 34 6PY 0.09484 -0.05665 0.00000 0.00000 -0.04084 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 -0.14231 0.06187 0.00000 + 37 7PY -0.18635 0.14231 0.00000 0.00000 0.06187 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 -1.80663 -4.67694 0.00000 + 40 8PY 3.31518 1.80663 0.00000 0.00000 -4.67694 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 -0.29726 -0.48913 0.00000 + 43 9PY 0.59243 0.29726 0.00000 0.00000 -0.48913 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 -0.00204 0.03684 0.00000 + 47 10D-1 -0.11518 0.00204 0.00000 0.00000 0.03684 + 48 10D+2 0.09466 -0.01829 0.00000 0.00000 -0.05466 + 49 10D-2 0.00000 0.00000 0.01829 -0.05466 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 1.26572 -1.16341 0.00000 + 52 11D-1 -0.74476 -1.26572 0.00000 0.00000 -1.16341 + 53 11D+2 0.40587 1.10078 0.00000 0.00000 -0.61900 + 54 11D-2 0.00000 0.00000 -1.10078 -0.61900 0.00000 + 55 3 H 1S -0.04790 0.07282 0.00000 0.00000 -0.05039 + 56 2S -2.78627 2.68936 0.00000 0.00000 -2.84491 + 57 3S -2.02358 0.51588 0.00000 0.00000 -1.19757 + 58 4PX 0.00000 0.00000 0.00171 -0.00197 0.00000 + 59 4PY 0.00510 -0.00800 0.00000 0.00000 0.00391 + 60 4PZ 0.00327 -0.00507 0.00000 0.00000 -0.00338 + 61 5PX 0.00000 0.00000 0.19930 -0.03841 0.00000 + 62 5PY 1.26177 -0.16571 0.00000 0.00000 1.19544 + 63 5PZ 0.26853 0.37746 0.00000 0.00000 0.56388 + 64 4 H 1S 0.02395 -0.03641 0.06306 0.04364 0.02519 + 65 2S 1.39313 -1.34468 2.32905 2.46376 1.42245 + 66 3S 1.01179 -0.25794 0.44676 1.03713 0.59879 + 67 4PX 0.00129 -0.00272 0.00643 0.00244 0.00254 + 68 4PY 0.00287 -0.00329 0.00272 0.00254 -0.00050 + 69 4PZ -0.00164 0.00254 -0.00439 0.00292 0.00169 + 70 5PX 0.68323 0.01455 0.17410 0.88698 0.53427 + 71 5PY 0.07839 -0.19090 -0.01455 0.53427 0.27005 + 72 5PZ -0.13426 -0.18873 0.32689 -0.48833 -0.28194 + 73 5 H 1S 0.02395 -0.03641 -0.06306 -0.04364 0.02519 + 74 2S 1.39313 -1.34468 -2.32905 -2.46376 1.42245 + 75 3S 1.01179 -0.25794 -0.44676 -1.03713 0.59879 + 76 4PX -0.00129 0.00272 0.00643 0.00244 -0.00254 + 77 4PY 0.00287 -0.00329 -0.00272 -0.00254 -0.00050 + 78 4PZ -0.00164 0.00254 0.00439 -0.00292 0.00169 + 79 5PX -0.68323 -0.01455 0.17410 0.88698 -0.53427 + 80 5PY 0.07839 -0.19090 0.01455 -0.53427 0.27005 + 81 5PZ -0.13426 -0.18873 -0.32689 0.48833 -0.28194 + 82 6 H 1S 0.04790 0.07282 0.00000 0.00000 -0.05039 + 83 2S 2.78627 2.68936 0.00000 0.00000 -2.84491 + 84 3S 2.02358 0.51588 0.00000 0.00000 -1.19757 + 85 4PX 0.00000 0.00000 -0.00171 0.00197 0.00000 + 86 4PY 0.00510 0.00800 0.00000 0.00000 -0.00391 + 87 4PZ 0.00327 0.00507 0.00000 0.00000 0.00338 + 88 5PX 0.00000 0.00000 -0.19930 0.03841 0.00000 + 89 5PY 1.26177 0.16571 0.00000 0.00000 -1.19544 + 90 5PZ 0.26853 -0.37746 0.00000 0.00000 -0.56388 + 91 7 H 1S -0.02395 -0.03641 -0.06306 -0.04364 0.02519 + 92 2S -1.39313 -1.34468 -2.32905 -2.46376 1.42245 + 93 3S -1.01179 -0.25794 -0.44676 -1.03713 0.59879 + 94 4PX -0.00129 -0.00272 -0.00643 -0.00244 0.00254 + 95 4PY 0.00287 0.00329 0.00272 0.00254 0.00050 + 96 4PZ -0.00164 -0.00254 -0.00439 0.00292 -0.00169 + 97 5PX -0.68323 0.01455 -0.17410 -0.88698 0.53427 + 98 5PY 0.07839 0.19090 -0.01455 0.53427 -0.27005 + 99 5PZ -0.13426 0.18873 0.32689 -0.48833 0.28194 + 100 8 H 1S -0.02395 -0.03641 0.06306 0.04364 0.02519 + 101 2S -1.39313 -1.34468 2.32905 2.46376 1.42245 + 102 3S -1.01179 -0.25794 0.44676 1.03713 0.59879 + 103 4PX 0.00129 0.00272 -0.00643 -0.00244 -0.00254 + 104 4PY 0.00287 0.00329 -0.00272 -0.00254 0.00050 + 105 4PZ -0.00164 -0.00254 0.00439 -0.00292 -0.00169 + 106 5PX 0.68323 -0.01455 -0.17410 -0.88698 -0.53427 + 107 5PY 0.07839 0.19090 0.01455 -0.53427 -0.27005 + 108 5PZ -0.13426 0.18873 -0.32689 0.48833 0.28194 + 51 52 53 54 55 + (A1U)--V (EU)--V (EU)--V (A1G)--V (A2G)--V + Eigenvalues -- 0.42204 0.43624 0.43624 0.46731 0.46739 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00260 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.08762 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.12095 0.00000 + 4 4S 0.00000 0.00000 0.00000 10.14012 0.00000 + 5 5S 0.00000 0.00000 0.00000 -1.48456 0.00000 + 6 6PX 0.00000 -0.05171 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.05171 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.03006 0.00000 + 9 7PX 0.00000 0.17650 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 -0.17650 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 -0.18236 0.00000 + 12 8PX 0.00000 5.30750 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 -5.30750 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 2.08937 0.00000 + 15 9PX 0.00000 1.76102 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -1.76102 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.38470 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.11080 0.00000 + 19 10D+1 0.00000 -0.16023 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.16023 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00305 0.00000 0.00000 + 22 10D-2 0.00000 -0.00305 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -2.41934 0.00000 + 24 11D+1 0.00000 1.81831 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -1.81831 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 3.43727 0.00000 0.00000 + 27 11D-2 0.00000 -3.43727 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00260 0.00000 + 29 2S 0.00000 0.00000 0.00000 -0.08762 0.00000 + 30 3S 0.00000 0.00000 0.00000 -0.12095 0.00000 + 31 4S 0.00000 0.00000 0.00000 10.14012 0.00000 + 32 5S 0.00000 0.00000 0.00000 -1.48456 0.00000 + 33 6PX 0.00000 -0.05171 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.05171 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 -0.03006 0.00000 + 36 7PX 0.00000 0.17650 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 -0.17650 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.18236 0.00000 + 39 8PX 0.00000 5.30750 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 -5.30750 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 -2.08937 0.00000 + 42 9PX 0.00000 1.76102 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 -1.76102 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 -0.38470 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.11080 0.00000 + 46 10D+1 0.00000 0.16023 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.16023 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 -0.00305 0.00000 0.00000 + 49 10D-2 0.00000 0.00305 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 -2.41934 0.00000 + 51 11D+1 0.00000 -1.81831 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 1.81831 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 -3.43727 0.00000 0.00000 + 54 11D-2 0.00000 3.43727 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00000 0.00000 0.04357 -0.05204 0.00000 + 56 2S 0.00000 0.00000 5.88439 -3.20486 0.00000 + 57 3S 0.00000 0.00000 3.20315 0.14449 0.00000 + 58 4PX -0.01597 -0.00258 0.00000 0.00000 -0.01176 + 59 4PY 0.00000 0.00000 -0.00754 -0.00358 0.00000 + 60 4PZ 0.00000 0.00000 -0.00115 -0.01340 0.00000 + 61 5PX 0.61795 0.05667 0.00000 0.00000 0.64992 + 62 5PY 0.00000 0.00000 -0.36815 0.81277 0.00000 + 63 5PZ 0.00000 0.00000 -0.36178 0.80857 0.00000 + 64 4 H 1S 0.00000 0.03773 -0.02178 -0.05204 0.00000 + 65 2S 0.00000 5.09603 -2.94220 -3.20486 0.00000 + 66 3S 0.00000 2.77401 -1.60158 0.14449 0.00000 + 67 4PX 0.00799 0.00501 -0.00438 0.00310 0.00588 + 68 4PY -0.01383 0.00438 0.00005 0.00179 -0.01019 + 69 4PZ 0.00000 -0.00099 0.00057 -0.01340 0.00000 + 70 5PX -0.30897 0.29028 -0.13488 -0.70388 -0.32496 + 71 5PY 0.53516 0.13488 -0.13454 -0.40639 0.56285 + 72 5PZ 0.00000 -0.31331 0.18089 0.80857 0.00000 + 73 5 H 1S 0.00000 -0.03773 -0.02178 -0.05204 0.00000 + 74 2S 0.00000 -5.09603 -2.94220 -3.20486 0.00000 + 75 3S 0.00000 -2.77401 -1.60158 0.14449 0.00000 + 76 4PX 0.00799 0.00501 0.00438 -0.00310 0.00588 + 77 4PY 0.01383 -0.00438 0.00005 0.00179 0.01019 + 78 4PZ 0.00000 0.00099 0.00057 -0.01340 0.00000 + 79 5PX -0.30897 0.29028 0.13488 0.70388 -0.32496 + 80 5PY -0.53516 -0.13488 -0.13454 -0.40639 -0.56285 + 81 5PZ 0.00000 0.31331 0.18089 0.80857 0.00000 + 82 6 H 1S 0.00000 0.00000 -0.04357 -0.05204 0.00000 + 83 2S 0.00000 0.00000 -5.88439 -3.20486 0.00000 + 84 3S 0.00000 0.00000 -3.20315 0.14449 0.00000 + 85 4PX -0.01597 -0.00258 0.00000 0.00000 0.01176 + 86 4PY 0.00000 0.00000 -0.00754 0.00358 0.00000 + 87 4PZ 0.00000 0.00000 -0.00115 0.01340 0.00000 + 88 5PX 0.61795 0.05667 0.00000 0.00000 -0.64992 + 89 5PY 0.00000 0.00000 -0.36815 -0.81277 0.00000 + 90 5PZ 0.00000 0.00000 -0.36178 -0.80857 0.00000 + 91 7 H 1S 0.00000 0.03773 0.02178 -0.05204 0.00000 + 92 2S 0.00000 5.09603 2.94220 -3.20486 0.00000 + 93 3S 0.00000 2.77401 1.60158 0.14449 0.00000 + 94 4PX 0.00799 0.00501 0.00438 0.00310 -0.00588 + 95 4PY 0.01383 -0.00438 0.00005 -0.00179 -0.01019 + 96 4PZ 0.00000 0.00099 0.00057 0.01340 0.00000 + 97 5PX -0.30897 0.29028 0.13488 -0.70388 0.32496 + 98 5PY -0.53516 -0.13488 -0.13454 0.40639 0.56285 + 99 5PZ 0.00000 0.31331 0.18089 -0.80857 0.00000 + 100 8 H 1S 0.00000 -0.03773 0.02178 -0.05204 0.00000 + 101 2S 0.00000 -5.09603 2.94220 -3.20486 0.00000 + 102 3S 0.00000 -2.77401 1.60158 0.14449 0.00000 + 103 4PX 0.00799 0.00501 -0.00438 -0.00310 -0.00588 + 104 4PY -0.01383 0.00438 0.00005 -0.00179 0.01019 + 105 4PZ 0.00000 -0.00099 0.00057 0.01340 0.00000 + 106 5PX -0.30897 0.29028 -0.13488 0.70388 0.32496 + 107 5PY 0.53516 0.13488 -0.13454 0.40639 -0.56285 + 108 5PZ 0.00000 -0.31331 0.18089 -0.80857 0.00000 + 56 57 58 59 60 + (EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V + Eigenvalues -- 0.53746 0.53746 0.54393 0.54681 0.54681 + 1 1 Si 1S 0.00000 0.00000 -0.00407 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00462 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.05900 0.00000 0.00000 + 4 4S 0.00000 0.00000 3.82712 0.00000 0.00000 + 5 5S 0.00000 0.00000 -9.15573 0.00000 0.00000 + 6 6PX -0.06498 0.00000 0.00000 0.00000 0.02578 + 7 6PY 0.00000 -0.06498 0.00000 0.02578 0.00000 + 8 6PZ 0.00000 0.00000 0.03494 0.00000 0.00000 + 9 7PX 0.19773 0.00000 0.00000 0.00000 -0.11528 + 10 7PY 0.00000 0.19773 0.00000 -0.11528 0.00000 + 11 7PZ 0.00000 0.00000 -0.22019 0.00000 0.00000 + 12 8PX 8.81544 0.00000 0.00000 0.00000 1.26044 + 13 8PY 0.00000 8.81544 0.00000 1.26044 0.00000 + 14 8PZ 0.00000 0.00000 10.35445 0.00000 0.00000 + 15 9PX 1.91474 0.00000 0.00000 0.00000 -1.03016 + 16 9PY 0.00000 1.91474 0.00000 -1.03016 0.00000 + 17 9PZ 0.00000 0.00000 0.63244 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.11097 0.00000 0.00000 + 19 10D+1 0.10129 0.00000 0.00000 0.00000 -0.13310 + 20 10D-1 0.00000 0.10129 0.00000 -0.13310 0.00000 + 21 10D+2 0.00000 0.15581 0.00000 -0.25847 0.00000 + 22 10D-2 0.15581 0.00000 0.00000 0.00000 -0.25847 + 23 11D 0 0.00000 0.00000 -1.55702 0.00000 0.00000 + 24 11D+1 -2.28086 0.00000 0.00000 0.00000 1.30387 + 25 11D-1 0.00000 -2.28086 0.00000 1.30387 0.00000 + 26 11D+2 0.00000 -2.17342 0.00000 2.26954 0.00000 + 27 11D-2 -2.17342 0.00000 0.00000 0.00000 2.26954 + 28 2 Si 1S 0.00000 0.00000 0.00407 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00462 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.05900 0.00000 0.00000 + 31 4S 0.00000 0.00000 -3.82712 0.00000 0.00000 + 32 5S 0.00000 0.00000 9.15573 0.00000 0.00000 + 33 6PX 0.06498 0.00000 0.00000 0.00000 0.02578 + 34 6PY 0.00000 0.06498 0.00000 0.02578 0.00000 + 35 6PZ 0.00000 0.00000 0.03494 0.00000 0.00000 + 36 7PX -0.19773 0.00000 0.00000 0.00000 -0.11528 + 37 7PY 0.00000 -0.19773 0.00000 -0.11528 0.00000 + 38 7PZ 0.00000 0.00000 -0.22019 0.00000 0.00000 + 39 8PX -8.81544 0.00000 0.00000 0.00000 1.26044 + 40 8PY 0.00000 -8.81544 0.00000 1.26044 0.00000 + 41 8PZ 0.00000 0.00000 10.35445 0.00000 0.00000 + 42 9PX -1.91474 0.00000 0.00000 0.00000 -1.03016 + 43 9PY 0.00000 -1.91474 0.00000 -1.03016 0.00000 + 44 9PZ 0.00000 0.00000 0.63244 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.11097 0.00000 0.00000 + 46 10D+1 0.10129 0.00000 0.00000 0.00000 0.13310 + 47 10D-1 0.00000 0.10129 0.00000 0.13310 0.00000 + 48 10D+2 0.00000 0.15581 0.00000 0.25847 0.00000 + 49 10D-2 0.15581 0.00000 0.00000 0.00000 0.25847 + 50 11D 0 0.00000 0.00000 1.55702 0.00000 0.00000 + 51 11D+1 -2.28086 0.00000 0.00000 0.00000 -1.30387 + 52 11D-1 0.00000 -2.28086 0.00000 -1.30387 0.00000 + 53 11D+2 0.00000 -2.17342 0.00000 -2.26954 0.00000 + 54 11D-2 -2.17342 0.00000 0.00000 0.00000 -2.26954 + 55 3 H 1S 0.00000 -0.04880 -0.08375 0.07141 0.00000 + 56 2S 0.00000 -5.59056 -3.53795 0.05458 0.00000 + 57 3S 0.00000 -2.06049 1.03127 1.74459 0.00000 + 58 4PX 0.01358 0.00000 0.00000 0.00000 0.01774 + 59 4PY 0.00000 0.00793 -0.00141 0.00790 0.00000 + 60 4PZ 0.00000 -0.02998 0.01902 0.01702 0.00000 + 61 5PX -0.30728 0.00000 0.00000 0.00000 -1.51273 + 62 5PY 0.00000 0.46368 1.28956 0.13808 0.00000 + 63 5PZ 0.00000 1.90169 -0.70469 -0.93243 0.00000 + 64 4 H 1S 0.04226 0.02440 -0.08375 -0.03570 -0.06184 + 65 2S 4.84157 2.79528 -3.53795 -0.02729 -0.04727 + 66 3S 1.78444 1.03025 1.03127 -0.87230 -1.51086 + 67 4PX 0.00934 -0.00245 0.00122 -0.00426 0.01036 + 68 4PY -0.00245 0.01217 0.00070 0.01528 -0.00426 + 69 4PZ 0.02596 0.01499 0.01902 -0.00851 -0.01474 + 70 5PX 0.27094 0.33384 -1.11679 0.71482 -0.27462 + 71 5PY 0.33384 -0.11454 -0.64478 -1.10003 0.71482 + 72 5PZ -1.64691 -0.95085 -0.70469 0.46622 0.80751 + 73 5 H 1S -0.04226 0.02440 -0.08375 -0.03570 0.06184 + 74 2S -4.84157 2.79528 -3.53795 -0.02729 0.04727 + 75 3S -1.78444 1.03025 1.03127 -0.87230 1.51086 + 76 4PX 0.00934 0.00245 -0.00122 0.00426 0.01036 + 77 4PY 0.00245 0.01217 0.00070 0.01528 0.00426 + 78 4PZ -0.02596 0.01499 0.01902 -0.00851 0.01474 + 79 5PX 0.27094 -0.33384 1.11679 -0.71482 -0.27462 + 80 5PY -0.33384 -0.11454 -0.64478 -1.10003 -0.71482 + 81 5PZ 1.64691 -0.95085 -0.70469 0.46622 -0.80751 + 82 6 H 1S 0.00000 -0.04880 0.08375 -0.07141 0.00000 + 83 2S 0.00000 -5.59056 3.53795 -0.05458 0.00000 + 84 3S 0.00000 -2.06049 -1.03127 -1.74459 0.00000 + 85 4PX -0.01358 0.00000 0.00000 0.00000 0.01774 + 86 4PY 0.00000 -0.00793 -0.00141 0.00790 0.00000 + 87 4PZ 0.00000 0.02998 0.01902 0.01702 0.00000 + 88 5PX 0.30728 0.00000 0.00000 0.00000 -1.51273 + 89 5PY 0.00000 -0.46368 1.28956 0.13808 0.00000 + 90 5PZ 0.00000 -1.90169 -0.70469 -0.93243 0.00000 + 91 7 H 1S -0.04226 0.02440 0.08375 0.03570 -0.06184 + 92 2S -4.84157 2.79528 3.53795 0.02729 -0.04727 + 93 3S -1.78444 1.03025 -1.03127 0.87230 -1.51086 + 94 4PX -0.00934 -0.00245 -0.00122 0.00426 0.01036 + 95 4PY -0.00245 -0.01217 0.00070 0.01528 0.00426 + 96 4PZ 0.02596 -0.01499 0.01902 -0.00851 0.01474 + 97 5PX -0.27094 0.33384 1.11679 -0.71482 -0.27462 + 98 5PY 0.33384 0.11454 -0.64478 -1.10003 -0.71482 + 99 5PZ -1.64691 0.95085 -0.70469 0.46622 -0.80751 + 100 8 H 1S 0.04226 0.02440 0.08375 0.03570 0.06184 + 101 2S 4.84157 2.79528 3.53795 0.02729 0.04727 + 102 3S 1.78444 1.03025 -1.03127 0.87230 1.51086 + 103 4PX -0.00934 0.00245 0.00122 -0.00426 0.01036 + 104 4PY 0.00245 -0.01217 0.00070 0.01528 -0.00426 + 105 4PZ -0.02596 -0.01499 0.01902 -0.00851 -0.01474 + 106 5PX -0.27094 -0.33384 -1.11679 0.71482 -0.27462 + 107 5PY -0.33384 0.11454 -0.64478 -1.10003 0.71482 + 108 5PZ 1.64691 0.95085 -0.70469 0.46622 0.80751 + 61 62 63 64 65 + (EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V + Eigenvalues -- 0.58474 0.58474 0.59132 0.60644 0.60644 + 1 1 Si 1S 0.00000 0.00000 0.00118 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.20903 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.39122 0.00000 0.00000 + 4 4S 0.00000 0.00000 12.41601 0.00000 0.00000 + 5 5S 0.00000 0.00000 -9.02840 0.00000 0.00000 + 6 6PX 0.00000 -0.00711 0.00000 0.02070 0.00000 + 7 6PY -0.00711 0.00000 0.00000 0.00000 0.02070 + 8 6PZ 0.00000 0.00000 0.12318 0.00000 0.00000 + 9 7PX 0.00000 -0.01519 0.00000 -0.06405 0.00000 + 10 7PY -0.01519 0.00000 0.00000 0.00000 -0.06405 + 11 7PZ 0.00000 0.00000 -0.34783 0.00000 0.00000 + 12 8PX 0.00000 4.14107 0.00000 -1.33436 0.00000 + 13 8PY 4.14107 0.00000 0.00000 0.00000 -1.33436 + 14 8PZ 0.00000 0.00000 2.19887 0.00000 0.00000 + 15 9PX 0.00000 -1.19479 0.00000 -0.33312 0.00000 + 16 9PY -1.19479 0.00000 0.00000 0.00000 -0.33312 + 17 9PZ 0.00000 0.00000 0.76747 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.20955 0.00000 0.00000 + 19 10D+1 0.00000 -0.04433 0.00000 -0.09746 0.00000 + 20 10D-1 -0.04433 0.00000 0.00000 0.00000 -0.09746 + 21 10D+2 -0.19194 0.00000 0.00000 0.00000 -0.03801 + 22 10D-2 0.00000 -0.19194 0.00000 -0.03801 0.00000 + 23 11D 0 0.00000 0.00000 -0.64155 0.00000 0.00000 + 24 11D+1 0.00000 1.60339 0.00000 -1.34743 0.00000 + 25 11D-1 1.60339 0.00000 0.00000 0.00000 -1.34743 + 26 11D+2 0.65040 0.00000 0.00000 0.00000 2.35202 + 27 11D-2 0.00000 0.65040 0.00000 2.35202 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00118 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.20903 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.39122 0.00000 0.00000 + 31 4S 0.00000 0.00000 -12.41601 0.00000 0.00000 + 32 5S 0.00000 0.00000 9.02840 0.00000 0.00000 + 33 6PX 0.00000 0.00711 0.00000 0.02070 0.00000 + 34 6PY 0.00711 0.00000 0.00000 0.00000 0.02070 + 35 6PZ 0.00000 0.00000 0.12318 0.00000 0.00000 + 36 7PX 0.00000 0.01519 0.00000 -0.06405 0.00000 + 37 7PY 0.01519 0.00000 0.00000 0.00000 -0.06405 + 38 7PZ 0.00000 0.00000 -0.34783 0.00000 0.00000 + 39 8PX 0.00000 -4.14107 0.00000 -1.33436 0.00000 + 40 8PY -4.14107 0.00000 0.00000 0.00000 -1.33436 + 41 8PZ 0.00000 0.00000 2.19887 0.00000 0.00000 + 42 9PX 0.00000 1.19479 0.00000 -0.33312 0.00000 + 43 9PY 1.19479 0.00000 0.00000 0.00000 -0.33312 + 44 9PZ 0.00000 0.00000 0.76747 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.20955 0.00000 0.00000 + 46 10D+1 0.00000 -0.04433 0.00000 0.09746 0.00000 + 47 10D-1 -0.04433 0.00000 0.00000 0.00000 0.09746 + 48 10D+2 -0.19194 0.00000 0.00000 0.00000 0.03801 + 49 10D-2 0.00000 -0.19194 0.00000 0.03801 0.00000 + 50 11D 0 0.00000 0.00000 0.64155 0.00000 0.00000 + 51 11D+1 0.00000 1.60339 0.00000 1.34743 0.00000 + 52 11D-1 1.60339 0.00000 0.00000 0.00000 1.34743 + 53 11D+2 0.65040 0.00000 0.00000 0.00000 -2.35202 + 54 11D-2 0.00000 0.65040 0.00000 -2.35202 0.00000 + 55 3 H 1S 0.01691 0.00000 -0.07191 0.00000 -0.01569 + 56 2S -3.02690 0.00000 -3.48488 0.00000 2.58756 + 57 3S 0.94004 0.00000 0.90154 0.00000 0.60872 + 58 4PX 0.00000 0.02767 0.00000 0.01318 0.00000 + 59 4PY 0.01689 0.00000 0.00051 0.00000 0.00170 + 60 4PZ 0.00636 0.00000 -0.01086 0.00000 -0.01950 + 61 5PX 0.00000 -1.70078 0.00000 -0.91556 0.00000 + 62 5PY 0.39445 0.00000 1.44174 0.00000 -0.37359 + 63 5PZ -0.36707 0.00000 0.93950 0.00000 1.00457 + 64 4 H 1S -0.00846 -0.01464 -0.07191 0.01359 0.00784 + 65 2S 1.51345 2.62137 -3.48488 -2.24089 -1.29378 + 66 3S -0.47002 -0.81410 0.90154 -0.52717 -0.30436 + 67 4PX -0.00467 0.01959 -0.00044 0.00457 -0.00497 + 68 4PY 0.02497 -0.00467 -0.00025 -0.00497 0.01031 + 69 4PZ -0.00318 -0.00551 -0.01086 0.01689 0.00975 + 70 5PX 0.90726 -0.12935 -1.24858 -0.50908 0.23468 + 71 5PY -1.17697 0.90726 -0.72087 0.23468 -0.78007 + 72 5PZ 0.18354 0.31789 0.93950 -0.86999 -0.50229 + 73 5 H 1S -0.00846 0.01464 -0.07191 -0.01359 0.00784 + 74 2S 1.51345 -2.62137 -3.48488 2.24089 -1.29378 + 75 3S -0.47002 0.81410 0.90154 0.52717 -0.30436 + 76 4PX 0.00467 0.01959 0.00044 0.00457 0.00497 + 77 4PY 0.02497 0.00467 -0.00025 0.00497 0.01031 + 78 4PZ -0.00318 0.00551 -0.01086 -0.01689 0.00975 + 79 5PX -0.90726 -0.12935 1.24858 -0.50908 -0.23468 + 80 5PY -1.17697 -0.90726 -0.72087 -0.23468 -0.78007 + 81 5PZ 0.18354 -0.31789 0.93950 0.86999 -0.50229 + 82 6 H 1S 0.01691 0.00000 0.07191 0.00000 0.01569 + 83 2S -3.02690 0.00000 3.48488 0.00000 -2.58756 + 84 3S 0.94004 0.00000 -0.90154 0.00000 -0.60872 + 85 4PX 0.00000 -0.02767 0.00000 0.01318 0.00000 + 86 4PY -0.01689 0.00000 0.00051 0.00000 0.00170 + 87 4PZ -0.00636 0.00000 -0.01086 0.00000 -0.01950 + 88 5PX 0.00000 1.70078 0.00000 -0.91556 0.00000 + 89 5PY -0.39445 0.00000 1.44174 0.00000 -0.37359 + 90 5PZ 0.36707 0.00000 0.93950 0.00000 1.00457 + 91 7 H 1S -0.00846 0.01464 0.07191 0.01359 -0.00784 + 92 2S 1.51345 -2.62137 3.48488 -2.24089 1.29378 + 93 3S -0.47002 0.81410 -0.90154 -0.52717 0.30436 + 94 4PX -0.00467 -0.01959 0.00044 0.00457 0.00497 + 95 4PY -0.02497 -0.00467 -0.00025 0.00497 0.01031 + 96 4PZ 0.00318 -0.00551 -0.01086 -0.01689 0.00975 + 97 5PX 0.90726 0.12935 1.24858 -0.50908 -0.23468 + 98 5PY 1.17697 0.90726 -0.72087 -0.23468 -0.78007 + 99 5PZ -0.18354 0.31789 0.93950 0.86999 -0.50229 + 100 8 H 1S -0.00846 -0.01464 0.07191 -0.01359 -0.00784 + 101 2S 1.51345 2.62137 3.48488 2.24089 1.29378 + 102 3S -0.47002 -0.81410 -0.90154 0.52717 0.30436 + 103 4PX 0.00467 -0.01959 -0.00044 0.00457 -0.00497 + 104 4PY -0.02497 0.00467 -0.00025 -0.00497 0.01031 + 105 4PZ 0.00318 0.00551 -0.01086 0.01689 0.00975 + 106 5PX -0.90726 0.12935 -1.24858 -0.50908 0.23468 + 107 5PY 1.17697 -0.90726 -0.72087 0.23468 -0.78007 + 108 5PZ -0.18354 -0.31789 0.93950 -0.86999 -0.50229 + 66 67 68 69 70 + (EU)--V (EU)--V (A1G)--V (A1G)--V (A2U)--V + Eigenvalues -- 0.69076 0.69076 0.69409 0.70201 0.71742 + 1 1 Si 1S 0.00000 0.00000 -0.05783 -0.00406 0.03702 + 2 2S 0.00000 0.00000 -0.37808 -0.22392 -0.04212 + 3 3S 0.00000 0.00000 -1.82170 -0.51737 0.60307 + 4 4S 0.00000 0.00000 11.68230 16.13311 6.39012 + 5 5S 0.00000 0.00000 -5.48439 -4.86626 2.64900 + 6 6PX 0.07265 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.07265 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.03118 -0.07647 -0.10892 + 9 7PX -0.44937 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.44937 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.07185 0.39244 0.65276 + 12 8PX 3.51233 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 3.51233 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 2.71356 5.61105 -1.59295 + 15 9PX -0.06721 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.06721 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.54990 -0.04110 1.07698 + 18 10D 0 0.00000 0.00000 -0.49630 0.19017 0.47439 + 19 10D+1 0.70138 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.70138 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 -0.00153 0.00000 0.00000 0.00000 + 22 10D-2 -0.00153 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.71230 -1.04537 0.23720 + 24 11D+1 0.52660 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.52660 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -1.55892 0.00000 0.00000 0.00000 + 27 11D-2 -1.55892 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.05783 -0.00406 -0.03702 + 29 2S 0.00000 0.00000 -0.37808 -0.22392 0.04212 + 30 3S 0.00000 0.00000 -1.82170 -0.51737 -0.60307 + 31 4S 0.00000 0.00000 11.68230 16.13311 -6.39012 + 32 5S 0.00000 0.00000 -5.48439 -4.86626 -2.64900 + 33 6PX 0.07265 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.07265 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.03118 0.07647 -0.10892 + 36 7PX -0.44937 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 -0.44937 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.07185 -0.39244 0.65276 + 39 8PX 3.51233 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 3.51233 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 -2.71356 -5.61105 -1.59295 + 42 9PX -0.06721 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 -0.06721 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.54990 0.04110 1.07698 + 45 10D 0 0.00000 0.00000 -0.49630 0.19017 -0.47439 + 46 10D+1 -0.70138 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 -0.70138 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00153 0.00000 0.00000 0.00000 + 49 10D-2 0.00153 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.71230 -1.04537 -0.23720 + 51 11D+1 -0.52660 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.52660 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 1.55892 0.00000 0.00000 0.00000 + 54 11D-2 1.55892 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00000 0.00366 -0.08309 -0.13682 -0.15029 + 56 2S 0.00000 -3.35600 -3.02377 -4.80567 -1.42896 + 57 3S 0.00000 0.10130 1.26342 0.95682 -1.37920 + 58 4PX 0.00495 0.00000 0.00000 0.00000 0.00000 + 59 4PY 0.00000 0.03564 0.02381 -0.02300 -0.04249 + 60 4PZ 0.00000 0.01130 0.00299 0.02201 -0.00396 + 61 5PX -0.29524 0.00000 0.00000 0.00000 0.00000 + 62 5PY 0.00000 -0.15611 0.87404 2.08401 0.97440 + 63 5PZ 0.00000 0.08585 0.17388 -0.51233 0.30215 + 64 4 H 1S -0.00317 -0.00183 -0.08309 -0.13682 -0.15029 + 65 2S 2.90638 1.67800 -3.02377 -4.80567 -1.42896 + 66 3S -0.08773 -0.05065 1.26342 0.95682 -1.37920 + 67 4PX 0.02797 0.01329 -0.02062 0.01992 0.03679 + 68 4PY 0.01329 0.01263 -0.01191 0.01150 0.02124 + 69 4PZ -0.00979 -0.00565 0.00299 0.02201 -0.00396 + 70 5PX -0.19089 0.06025 -0.75694 -1.80480 -0.84386 + 71 5PY 0.06025 -0.26046 -0.43702 -1.04200 -0.48720 + 72 5PZ -0.07435 -0.04292 0.17388 -0.51233 0.30215 + 73 5 H 1S 0.00317 -0.00183 -0.08309 -0.13682 -0.15029 + 74 2S -2.90638 1.67800 -3.02377 -4.80567 -1.42896 + 75 3S 0.08773 -0.05065 1.26342 0.95682 -1.37920 + 76 4PX 0.02797 -0.01329 0.02062 -0.01992 -0.03679 + 77 4PY -0.01329 0.01263 -0.01191 0.01150 0.02124 + 78 4PZ 0.00979 -0.00565 0.00299 0.02201 -0.00396 + 79 5PX -0.19089 -0.06025 0.75694 1.80480 0.84386 + 80 5PY -0.06025 -0.26046 -0.43702 -1.04200 -0.48720 + 81 5PZ 0.07435 -0.04292 0.17388 -0.51233 0.30215 + 82 6 H 1S 0.00000 -0.00366 -0.08309 -0.13682 0.15029 + 83 2S 0.00000 3.35600 -3.02377 -4.80567 1.42896 + 84 3S 0.00000 -0.10130 1.26342 0.95682 1.37920 + 85 4PX 0.00495 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.03564 -0.02381 0.02300 -0.04249 + 87 4PZ 0.00000 0.01130 -0.00299 -0.02201 -0.00396 + 88 5PX -0.29524 0.00000 0.00000 0.00000 0.00000 + 89 5PY 0.00000 -0.15611 -0.87404 -2.08401 0.97440 + 90 5PZ 0.00000 0.08585 -0.17388 0.51233 0.30215 + 91 7 H 1S -0.00317 0.00183 -0.08309 -0.13682 0.15029 + 92 2S 2.90638 -1.67800 -3.02377 -4.80567 1.42896 + 93 3S -0.08773 0.05065 1.26342 0.95682 1.37920 + 94 4PX 0.02797 -0.01329 -0.02062 0.01992 -0.03679 + 95 4PY -0.01329 0.01263 0.01191 -0.01150 0.02124 + 96 4PZ 0.00979 -0.00565 -0.00299 -0.02201 -0.00396 + 97 5PX -0.19089 -0.06025 -0.75694 -1.80480 0.84386 + 98 5PY -0.06025 -0.26046 0.43702 1.04200 -0.48720 + 99 5PZ 0.07435 -0.04292 -0.17388 0.51233 0.30215 + 100 8 H 1S 0.00317 0.00183 -0.08309 -0.13682 0.15029 + 101 2S -2.90638 -1.67800 -3.02377 -4.80567 1.42896 + 102 3S 0.08773 0.05065 1.26342 0.95682 1.37920 + 103 4PX 0.02797 0.01329 0.02062 -0.01992 0.03679 + 104 4PY 0.01329 0.01263 0.01191 -0.01150 0.02124 + 105 4PZ -0.00979 -0.00565 -0.00299 -0.02201 -0.00396 + 106 5PX -0.19089 0.06025 0.75694 1.80480 -0.84386 + 107 5PY 0.06025 -0.26046 0.43702 1.04200 -0.48720 + 108 5PZ -0.07435 -0.04292 -0.17388 0.51233 0.30215 + 71 72 73 74 75 + (EG)--V (EG)--V (A1G)--V (A1G)--V (EU)--V + Eigenvalues -- 0.76404 0.76404 0.79064 0.80995 0.81304 + 1 1 Si 1S 0.00000 0.00000 0.03793 0.03378 0.00000 + 2 2S 0.00000 0.00000 0.03095 0.03960 0.00000 + 3 3S 0.00000 0.00000 0.78792 0.70018 0.00000 + 4 4S 0.00000 0.00000 8.85725 2.08172 0.00000 + 5 5S 0.00000 0.00000 0.22498 0.40210 0.00000 + 6 6PX 0.15254 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.15254 0.00000 0.00000 -0.11739 + 8 6PZ 0.00000 0.00000 0.11295 -0.12417 0.00000 + 9 7PX -0.80067 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.80067 0.00000 0.00000 0.62275 + 11 7PZ 0.00000 0.00000 -0.66171 0.87598 0.00000 + 12 8PX 7.23823 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 7.23823 0.00000 0.00000 -0.09145 + 14 8PZ 0.00000 0.00000 4.34814 -1.06944 0.00000 + 15 9PX 0.41818 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.41818 0.00000 0.00000 -0.14798 + 17 9PZ 0.00000 0.00000 -0.08946 -0.16195 0.00000 + 18 10D 0 0.00000 0.00000 -0.43613 -0.54144 0.00000 + 19 10D+1 0.58016 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.58016 0.00000 0.00000 0.22780 + 21 10D+2 0.00000 -0.39405 0.00000 0.00000 0.65065 + 22 10D-2 -0.39405 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.85073 0.27926 0.00000 + 24 11D+1 -2.23714 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 -2.23714 0.00000 0.00000 0.46440 + 26 11D+2 0.00000 -1.36988 0.00000 0.00000 2.37416 + 27 11D-2 -1.36988 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.03793 0.03378 0.00000 + 29 2S 0.00000 0.00000 0.03095 0.03960 0.00000 + 30 3S 0.00000 0.00000 0.78792 0.70018 0.00000 + 31 4S 0.00000 0.00000 8.85725 2.08172 0.00000 + 32 5S 0.00000 0.00000 0.22498 0.40210 0.00000 + 33 6PX -0.15254 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 -0.15254 0.00000 0.00000 -0.11739 + 35 6PZ 0.00000 0.00000 -0.11295 0.12417 0.00000 + 36 7PX 0.80067 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.80067 0.00000 0.00000 0.62275 + 38 7PZ 0.00000 0.00000 0.66171 -0.87598 0.00000 + 39 8PX -7.23823 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 -7.23823 0.00000 0.00000 -0.09145 + 41 8PZ 0.00000 0.00000 -4.34814 1.06944 0.00000 + 42 9PX -0.41818 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 -0.41818 0.00000 0.00000 -0.14798 + 44 9PZ 0.00000 0.00000 0.08946 0.16195 0.00000 + 45 10D 0 0.00000 0.00000 -0.43613 -0.54144 0.00000 + 46 10D+1 0.58016 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.58016 0.00000 0.00000 -0.22780 + 48 10D+2 0.00000 -0.39405 0.00000 0.00000 -0.65065 + 49 10D-2 -0.39405 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.85073 0.27926 0.00000 + 51 11D+1 -2.23714 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -2.23714 0.00000 0.00000 -0.46440 + 53 11D+2 0.00000 -1.36988 0.00000 0.00000 -2.37416 + 54 11D-2 -1.36988 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00000 0.11587 0.11445 -0.20272 -0.06717 + 56 2S 0.00000 -4.21372 -3.67507 -0.88358 1.24963 + 57 3S 0.00000 -0.04348 -0.15046 -0.15833 0.10127 + 58 4PX -0.00383 0.00000 0.00000 0.00000 0.00000 + 59 4PY 0.00000 0.06646 -0.00719 -0.02174 -0.04824 + 60 4PZ 0.00000 0.04302 -0.01847 -0.02092 -0.00450 + 61 5PX 0.04151 0.00000 0.00000 0.00000 0.00000 + 62 5PY 0.00000 0.05065 1.18494 0.58569 0.55176 + 63 5PZ 0.00000 1.00681 -0.17734 0.77128 -0.51305 + 64 4 H 1S -0.10035 -0.05793 0.11445 -0.20272 0.03359 + 65 2S 3.64919 2.10686 -3.67507 -0.88358 -0.62481 + 66 3S 0.03766 0.02174 -0.15046 -0.15833 -0.05063 + 67 4PX 0.04889 0.03044 0.00623 0.01882 -0.03786 + 68 4PY 0.03044 0.01374 0.00360 0.01087 0.01733 + 69 4PZ -0.03726 -0.02151 -0.01847 -0.02092 0.00225 + 70 5PX 0.04837 0.00396 -1.02618 -0.50723 0.93222 + 71 5PY 0.00396 0.04380 -0.59247 -0.29285 -1.06289 + 72 5PZ -0.87192 -0.50340 -0.17734 0.77128 0.25652 + 73 5 H 1S 0.10035 -0.05793 0.11445 -0.20272 0.03359 + 74 2S -3.64919 2.10686 -3.67507 -0.88358 -0.62481 + 75 3S -0.03766 0.02174 -0.15046 -0.15833 -0.05063 + 76 4PX 0.04889 -0.03044 -0.00623 -0.01882 0.03786 + 77 4PY -0.03044 0.01374 0.00360 0.01087 0.01733 + 78 4PZ 0.03726 -0.02151 -0.01847 -0.02092 0.00225 + 79 5PX 0.04837 -0.00396 1.02618 0.50723 -0.93222 + 80 5PY -0.00396 0.04380 -0.59247 -0.29285 -1.06289 + 81 5PZ 0.87192 -0.50340 -0.17734 0.77128 0.25652 + 82 6 H 1S 0.00000 0.11587 0.11445 -0.20272 0.06717 + 83 2S 0.00000 -4.21372 -3.67507 -0.88358 -1.24963 + 84 3S 0.00000 -0.04348 -0.15046 -0.15833 -0.10127 + 85 4PX 0.00383 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 -0.06646 0.00719 0.02174 -0.04824 + 87 4PZ 0.00000 -0.04302 0.01847 0.02092 -0.00450 + 88 5PX -0.04151 0.00000 0.00000 0.00000 0.00000 + 89 5PY 0.00000 -0.05065 -1.18494 -0.58569 0.55176 + 90 5PZ 0.00000 -1.00681 0.17734 -0.77128 -0.51305 + 91 7 H 1S 0.10035 -0.05793 0.11445 -0.20272 -0.03359 + 92 2S -3.64919 2.10686 -3.67507 -0.88358 0.62481 + 93 3S -0.03766 0.02174 -0.15046 -0.15833 0.05063 + 94 4PX -0.04889 0.03044 0.00623 0.01882 0.03786 + 95 4PY 0.03044 -0.01374 -0.00360 -0.01087 0.01733 + 96 4PZ -0.03726 0.02151 0.01847 0.02092 0.00225 + 97 5PX -0.04837 0.00396 -1.02618 -0.50723 -0.93222 + 98 5PY 0.00396 -0.04380 0.59247 0.29285 -1.06289 + 99 5PZ -0.87192 0.50340 0.17734 -0.77128 0.25652 + 100 8 H 1S -0.10035 -0.05793 0.11445 -0.20272 -0.03359 + 101 2S 3.64919 2.10686 -3.67507 -0.88358 0.62481 + 102 3S 0.03766 0.02174 -0.15046 -0.15833 0.05063 + 103 4PX -0.04889 -0.03044 -0.00623 -0.01882 -0.03786 + 104 4PY -0.03044 -0.01374 -0.00360 -0.01087 0.01733 + 105 4PZ 0.03726 0.02151 0.01847 0.02092 0.00225 + 106 5PX -0.04837 -0.00396 1.02618 0.50723 0.93222 + 107 5PY -0.00396 -0.04380 0.59247 0.29285 -1.06289 + 108 5PZ 0.87192 0.50340 0.17734 -0.77128 0.25652 + 76 77 78 79 80 + (EU)--V (EG)--V (EG)--V (A2U)--V (EG)--V + Eigenvalues -- 0.81304 0.90935 0.90935 0.96470 1.00149 + 1 1 Si 1S 0.00000 0.00000 0.00000 -0.04143 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.39928 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.53836 0.00000 + 4 4S 0.00000 0.00000 0.00000 21.61327 0.00000 + 5 5S 0.00000 0.00000 0.00000 -2.70627 0.00000 + 6 6PX -0.11739 -0.00094 0.00000 0.00000 -0.15304 + 7 6PY 0.00000 0.00000 -0.00094 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.15710 0.00000 + 9 7PX 0.62275 -0.08548 0.00000 0.00000 1.11500 + 10 7PY 0.00000 0.00000 -0.08548 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 1.04742 0.00000 + 12 8PX -0.09145 4.90488 0.00000 0.00000 6.34206 + 13 8PY 0.00000 0.00000 4.90488 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.02928 0.00000 + 15 9PX -0.14798 0.57091 0.00000 0.00000 0.19585 + 16 9PY 0.00000 0.00000 0.57091 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 -0.61007 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 -0.55099 0.00000 + 19 10D+1 0.22780 -0.58252 0.00000 0.00000 0.70122 + 20 10D-1 0.00000 0.00000 -0.58252 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.79419 0.00000 0.00000 + 22 10D-2 0.65065 -0.79419 0.00000 0.00000 -0.75742 + 23 11D 0 0.00000 0.00000 0.00000 0.58819 0.00000 + 24 11D+1 0.46440 -2.49328 0.00000 0.00000 -0.12149 + 25 11D-1 0.00000 0.00000 -2.49328 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -1.59858 0.00000 0.00000 + 27 11D-2 2.37416 -1.59858 0.00000 0.00000 -1.02131 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.04143 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.39928 0.00000 + 30 3S 0.00000 0.00000 0.00000 1.53836 0.00000 + 31 4S 0.00000 0.00000 0.00000 -21.61327 0.00000 + 32 5S 0.00000 0.00000 0.00000 2.70627 0.00000 + 33 6PX -0.11739 0.00094 0.00000 0.00000 0.15304 + 34 6PY 0.00000 0.00000 0.00094 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 -0.15710 0.00000 + 36 7PX 0.62275 0.08548 0.00000 0.00000 -1.11500 + 37 7PY 0.00000 0.00000 0.08548 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 1.04742 0.00000 + 39 8PX -0.09145 -4.90488 0.00000 0.00000 -6.34206 + 40 8PY 0.00000 0.00000 -4.90488 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.02928 0.00000 + 42 9PX -0.14798 -0.57091 0.00000 0.00000 -0.19585 + 43 9PY 0.00000 0.00000 -0.57091 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 -0.61007 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.55099 0.00000 + 46 10D+1 -0.22780 -0.58252 0.00000 0.00000 0.70122 + 47 10D-1 0.00000 0.00000 -0.58252 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 -0.79419 0.00000 0.00000 + 49 10D-2 -0.65065 -0.79419 0.00000 0.00000 -0.75742 + 50 11D 0 0.00000 0.00000 0.00000 -0.58819 0.00000 + 51 11D+1 -0.46440 -2.49328 0.00000 0.00000 -0.12149 + 52 11D-1 0.00000 0.00000 -2.49328 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 -1.59858 0.00000 0.00000 + 54 11D-2 -2.37416 -1.59858 0.00000 0.00000 -1.02131 + 55 3 H 1S 0.00000 0.00000 -0.11897 0.28575 0.00000 + 56 2S 0.00000 0.00000 -2.80155 -6.18650 0.00000 + 57 3S 0.00000 0.00000 -0.52832 0.87290 0.00000 + 58 4PX 0.03919 -0.01758 0.00000 0.00000 0.00053 + 59 4PY 0.00000 0.00000 0.02405 0.00245 0.00000 + 60 4PZ 0.00000 0.00000 -0.03860 -0.00043 0.00000 + 61 5PX -1.60111 0.90681 0.00000 0.00000 -0.20800 + 62 5PY 0.00000 0.00000 0.02407 2.18747 0.00000 + 63 5PZ 0.00000 0.00000 1.70840 0.65358 0.00000 + 64 4 H 1S 0.05817 0.10303 0.05948 0.28575 -0.03353 + 65 2S -1.08221 2.42622 1.40078 -6.18650 5.71735 + 66 3S -0.08770 0.45754 0.26416 0.87290 0.71916 + 67 4PX -0.02638 0.01364 0.01802 -0.00212 -0.02357 + 68 4PY -0.03786 0.01802 -0.00717 -0.00123 -0.01391 + 69 4PZ 0.00390 0.03343 0.01930 -0.00043 -0.01544 + 70 5PX 0.01355 0.24476 -0.38223 -1.89441 1.48835 + 71 5PY 0.93222 -0.38223 0.68612 -1.09374 0.97939 + 72 5PZ 0.44431 -1.47952 -0.85420 0.65358 -0.89340 + 73 5 H 1S -0.05817 -0.10303 0.05948 0.28575 0.03353 + 74 2S 1.08221 -2.42622 1.40078 -6.18650 -5.71735 + 75 3S 0.08770 -0.45754 0.26416 0.87290 -0.71916 + 76 4PX -0.02638 0.01364 -0.01802 0.00212 -0.02357 + 77 4PY 0.03786 -0.01802 -0.00717 -0.00123 0.01391 + 78 4PZ -0.00390 -0.03343 0.01930 -0.00043 0.01544 + 79 5PX 0.01355 0.24476 0.38223 1.89441 1.48835 + 80 5PY -0.93222 0.38223 0.68612 -1.09374 -0.97939 + 81 5PZ -0.44431 1.47952 -0.85420 0.65358 0.89340 + 82 6 H 1S 0.00000 0.00000 -0.11897 -0.28575 0.00000 + 83 2S 0.00000 0.00000 -2.80155 6.18650 0.00000 + 84 3S 0.00000 0.00000 -0.52832 -0.87290 0.00000 + 85 4PX 0.03919 0.01758 0.00000 0.00000 -0.00053 + 86 4PY 0.00000 0.00000 -0.02405 0.00245 0.00000 + 87 4PZ 0.00000 0.00000 0.03860 -0.00043 0.00000 + 88 5PX -1.60111 -0.90681 0.00000 0.00000 0.20800 + 89 5PY 0.00000 0.00000 -0.02407 2.18747 0.00000 + 90 5PZ 0.00000 0.00000 -1.70840 0.65358 0.00000 + 91 7 H 1S 0.05817 -0.10303 0.05948 -0.28575 0.03353 + 92 2S -1.08221 -2.42622 1.40078 6.18650 -5.71735 + 93 3S -0.08770 -0.45754 0.26416 -0.87290 -0.71916 + 94 4PX -0.02638 -0.01364 0.01802 0.00212 0.02357 + 95 4PY 0.03786 0.01802 0.00717 -0.00123 -0.01391 + 96 4PZ -0.00390 0.03343 -0.01930 -0.00043 -0.01544 + 97 5PX 0.01355 -0.24476 -0.38223 1.89441 -1.48835 + 98 5PY -0.93222 -0.38223 -0.68612 -1.09374 0.97939 + 99 5PZ -0.44431 -1.47952 0.85420 0.65358 -0.89340 + 100 8 H 1S -0.05817 0.10303 0.05948 -0.28575 -0.03353 + 101 2S 1.08221 2.42622 1.40078 6.18650 5.71735 + 102 3S 0.08770 0.45754 0.26416 -0.87290 0.71916 + 103 4PX -0.02638 -0.01364 -0.01802 -0.00212 0.02357 + 104 4PY -0.03786 -0.01802 0.00717 -0.00123 0.01391 + 105 4PZ 0.00390 -0.03343 -0.01930 -0.00043 0.01544 + 106 5PX 0.01355 -0.24476 0.38223 -1.89441 -1.48835 + 107 5PY 0.93222 0.38223 -0.68612 -1.09374 -0.97939 + 108 5PZ 0.44431 1.47952 0.85420 0.65358 0.89340 + 81 82 83 84 85 + (EG)--V (EU)--V (EU)--V (A2U)--V (A2U)--V + Eigenvalues -- 1.00149 1.00751 1.00751 1.19268 1.27885 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.01977 0.07970 + 2 2S 0.00000 0.00000 0.00000 0.09615 0.83296 + 3 3S 0.00000 0.00000 0.00000 0.58475 3.15551 + 4 4S 0.00000 0.00000 0.00000 5.47534 -12.14444 + 5 5S 0.00000 0.00000 0.00000 -1.46539 -6.47042 + 6 6PX 0.00000 -0.15920 0.00000 0.00000 0.00000 + 7 6PY 0.15304 0.00000 0.15920 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.10906 -0.02801 + 9 7PX 0.00000 1.11350 0.00000 0.00000 0.00000 + 10 7PY -1.11500 0.00000 -1.11350 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 -0.40183 -0.09823 + 12 8PX 0.00000 4.58278 0.00000 0.00000 0.00000 + 13 8PY -6.34206 0.00000 -4.58278 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 5.64706 14.06643 + 15 9PX 0.00000 0.47082 0.00000 0.00000 0.00000 + 16 9PY -0.19585 0.00000 -0.47082 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.25075 1.29782 + 18 10D 0 0.00000 0.00000 0.00000 0.59097 -1.08558 + 19 10D+1 0.00000 0.58004 0.00000 0.00000 0.00000 + 20 10D-1 -0.70122 0.00000 -0.58004 0.00000 0.00000 + 21 10D+2 0.75742 0.00000 0.84342 0.00000 0.00000 + 22 10D-2 0.00000 -0.84342 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -1.41857 -3.15674 + 24 11D+1 0.00000 0.47176 0.00000 0.00000 0.00000 + 25 11D-1 0.12149 0.00000 -0.47176 0.00000 0.00000 + 26 11D+2 1.02131 0.00000 1.35695 0.00000 0.00000 + 27 11D-2 0.00000 -1.35695 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 -0.01977 -0.07970 + 29 2S 0.00000 0.00000 0.00000 -0.09615 -0.83296 + 30 3S 0.00000 0.00000 0.00000 -0.58475 -3.15551 + 31 4S 0.00000 0.00000 0.00000 -5.47534 12.14444 + 32 5S 0.00000 0.00000 0.00000 1.46539 6.47042 + 33 6PX 0.00000 -0.15920 0.00000 0.00000 0.00000 + 34 6PY -0.15304 0.00000 0.15920 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.10906 -0.02801 + 36 7PX 0.00000 1.11350 0.00000 0.00000 0.00000 + 37 7PY 1.11500 0.00000 -1.11350 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 -0.40183 -0.09823 + 39 8PX 0.00000 4.58278 0.00000 0.00000 0.00000 + 40 8PY 6.34206 0.00000 -4.58278 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 5.64706 14.06643 + 42 9PX 0.00000 0.47082 0.00000 0.00000 0.00000 + 43 9PY 0.19585 0.00000 -0.47082 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.25075 1.29782 + 45 10D 0 0.00000 0.00000 0.00000 -0.59097 1.08558 + 46 10D+1 0.00000 -0.58004 0.00000 0.00000 0.00000 + 47 10D-1 -0.70122 0.00000 0.58004 0.00000 0.00000 + 48 10D+2 0.75742 0.00000 -0.84342 0.00000 0.00000 + 49 10D-2 0.00000 0.84342 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 1.41857 3.15674 + 51 11D+1 0.00000 -0.47176 0.00000 0.00000 0.00000 + 52 11D-1 0.12149 0.00000 0.47176 0.00000 0.00000 + 53 11D+2 1.02131 0.00000 -1.35695 0.00000 0.00000 + 54 11D-2 0.00000 1.35695 0.00000 0.00000 0.00000 + 55 3 H 1S -0.03871 0.00000 -0.00572 0.63789 0.06439 + 56 2S 6.60182 0.00000 6.14094 -4.09550 -1.54329 + 57 3S 0.83042 0.00000 1.33930 0.04261 -0.00255 + 58 4PX 0.00000 -0.00793 0.00000 0.00000 0.00000 + 59 4PY 0.03161 0.00000 0.03891 0.01063 -0.04537 + 60 4PZ -0.01783 0.00000 0.02392 0.00990 0.00463 + 61 5PX 0.00000 0.06234 0.00000 0.00000 0.00000 + 62 5PY -2.05379 0.00000 -1.88477 1.16128 0.53533 + 63 5PZ -1.03161 0.00000 -1.06778 0.03085 -0.49236 + 64 4 H 1S 0.01936 -0.00496 0.00286 0.63789 0.06439 + 65 2S -3.30091 5.31821 -3.07047 -4.09550 -1.54329 + 66 3S -0.41521 1.15987 -0.66965 0.04261 -0.00255 + 67 4PX 0.01391 -0.03117 0.01341 -0.00920 0.03929 + 68 4PY 0.00751 -0.01341 0.01568 -0.00531 0.02268 + 69 4PZ 0.00891 0.02072 -0.01196 0.00990 0.00463 + 70 5PX -0.97939 1.42916 -0.78913 -1.00570 -0.46361 + 71 5PY -0.35745 0.78913 -0.51795 -0.58064 -0.26767 + 72 5PZ 0.51581 -0.92473 0.53389 0.03085 -0.49236 + 73 5 H 1S 0.01936 0.00496 0.00286 0.63789 0.06439 + 74 2S -3.30091 -5.31821 -3.07047 -4.09550 -1.54329 + 75 3S -0.41521 -1.15987 -0.66965 0.04261 -0.00255 + 76 4PX -0.01391 -0.03117 -0.01341 0.00920 -0.03929 + 77 4PY 0.00751 0.01341 0.01568 -0.00531 0.02268 + 78 4PZ 0.00891 -0.02072 -0.01196 0.00990 0.00463 + 79 5PX 0.97939 1.42916 0.78913 1.00570 0.46361 + 80 5PY -0.35745 -0.78913 -0.51795 -0.58064 -0.26767 + 81 5PZ 0.51581 0.92473 0.53389 0.03085 -0.49236 + 82 6 H 1S -0.03871 0.00000 0.00572 -0.63789 -0.06439 + 83 2S 6.60182 0.00000 -6.14094 4.09550 1.54329 + 84 3S 0.83042 0.00000 -1.33930 -0.04261 0.00255 + 85 4PX 0.00000 -0.00793 0.00000 0.00000 0.00000 + 86 4PY -0.03161 0.00000 0.03891 0.01063 -0.04537 + 87 4PZ 0.01783 0.00000 0.02392 0.00990 0.00463 + 88 5PX 0.00000 0.06234 0.00000 0.00000 0.00000 + 89 5PY 2.05379 0.00000 -1.88477 1.16128 0.53533 + 90 5PZ 1.03161 0.00000 -1.06778 0.03085 -0.49236 + 91 7 H 1S 0.01936 -0.00496 -0.00286 -0.63789 -0.06439 + 92 2S -3.30091 5.31821 3.07047 4.09550 1.54329 + 93 3S -0.41521 1.15987 0.66965 -0.04261 0.00255 + 94 4PX 0.01391 -0.03117 -0.01341 0.00920 -0.03929 + 95 4PY -0.00751 0.01341 0.01568 -0.00531 0.02268 + 96 4PZ -0.00891 -0.02072 -0.01196 0.00990 0.00463 + 97 5PX -0.97939 1.42916 0.78913 1.00570 0.46361 + 98 5PY 0.35745 -0.78913 -0.51795 -0.58064 -0.26767 + 99 5PZ -0.51581 0.92473 0.53389 0.03085 -0.49236 + 100 8 H 1S 0.01936 0.00496 -0.00286 -0.63789 -0.06439 + 101 2S -3.30091 -5.31821 3.07047 4.09550 1.54329 + 102 3S -0.41521 -1.15987 0.66965 -0.04261 0.00255 + 103 4PX -0.01391 -0.03117 0.01341 -0.00920 0.03929 + 104 4PY -0.00751 -0.01341 0.01568 -0.00531 0.02268 + 105 4PZ -0.00891 0.02072 -0.01196 0.00990 0.00463 + 106 5PX 0.97939 1.42916 -0.78913 -1.00570 -0.46361 + 107 5PY 0.35745 0.78913 -0.51795 -0.58064 -0.26767 + 108 5PZ -0.51581 -0.92473 0.53389 0.03085 -0.49236 + 86 87 88 89 90 + (EG)--V (EG)--V (A1G)--V (EU)--V (EU)--V + Eigenvalues -- 1.38495 1.38495 1.39882 1.44394 1.44394 + 1 1 Si 1S 0.00000 0.00000 -0.02273 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.20810 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.81443 0.00000 0.00000 + 4 4S 0.00000 0.00000 25.70236 0.00000 0.00000 + 5 5S 0.00000 0.00000 -2.44120 0.00000 0.00000 + 6 6PX 0.01790 0.00000 0.00000 0.02270 0.00000 + 7 6PY 0.00000 -0.01790 0.00000 0.00000 -0.02270 + 8 6PZ 0.00000 0.00000 -0.07411 0.00000 0.00000 + 9 7PX 0.21318 0.00000 0.00000 0.24235 0.00000 + 10 7PY 0.00000 -0.21318 0.00000 0.00000 -0.24235 + 11 7PZ 0.00000 0.00000 0.83529 0.00000 0.00000 + 12 8PX 8.11153 0.00000 0.00000 6.30134 0.00000 + 13 8PY 0.00000 -8.11153 0.00000 0.00000 -6.30134 + 14 8PZ 0.00000 0.00000 6.26080 0.00000 0.00000 + 15 9PX 0.65805 0.00000 0.00000 0.57843 0.00000 + 16 9PY 0.00000 -0.65805 0.00000 0.00000 -0.57843 + 17 9PZ 0.00000 0.00000 -0.00125 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.22704 0.00000 0.00000 + 19 10D+1 -0.27568 0.00000 0.00000 0.08180 0.00000 + 20 10D-1 0.00000 0.27568 0.00000 0.00000 -0.08180 + 21 10D+2 0.00000 -0.01288 0.00000 0.00000 -0.11632 + 22 10D-2 0.01288 0.00000 0.00000 0.11632 0.00000 + 23 11D 0 0.00000 0.00000 -2.15567 0.00000 0.00000 + 24 11D+1 -0.06850 0.00000 0.00000 1.39823 0.00000 + 25 11D-1 0.00000 0.06850 0.00000 0.00000 -1.39823 + 26 11D+2 0.00000 2.02344 0.00000 0.00000 2.40833 + 27 11D-2 -2.02344 0.00000 0.00000 -2.40833 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.02273 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.20810 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.81443 0.00000 0.00000 + 31 4S 0.00000 0.00000 25.70236 0.00000 0.00000 + 32 5S 0.00000 0.00000 -2.44120 0.00000 0.00000 + 33 6PX -0.01790 0.00000 0.00000 0.02270 0.00000 + 34 6PY 0.00000 0.01790 0.00000 0.00000 -0.02270 + 35 6PZ 0.00000 0.00000 0.07411 0.00000 0.00000 + 36 7PX -0.21318 0.00000 0.00000 0.24235 0.00000 + 37 7PY 0.00000 0.21318 0.00000 0.00000 -0.24235 + 38 7PZ 0.00000 0.00000 -0.83529 0.00000 0.00000 + 39 8PX -8.11153 0.00000 0.00000 6.30134 0.00000 + 40 8PY 0.00000 8.11153 0.00000 0.00000 -6.30134 + 41 8PZ 0.00000 0.00000 -6.26080 0.00000 0.00000 + 42 9PX -0.65805 0.00000 0.00000 0.57843 0.00000 + 43 9PY 0.00000 0.65805 0.00000 0.00000 -0.57843 + 44 9PZ 0.00000 0.00000 0.00125 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.22704 0.00000 0.00000 + 46 10D+1 -0.27568 0.00000 0.00000 -0.08180 0.00000 + 47 10D-1 0.00000 0.27568 0.00000 0.00000 0.08180 + 48 10D+2 0.00000 -0.01288 0.00000 0.00000 0.11632 + 49 10D-2 0.01288 0.00000 0.00000 -0.11632 0.00000 + 50 11D 0 0.00000 0.00000 -2.15567 0.00000 0.00000 + 51 11D+1 -0.06850 0.00000 0.00000 -1.39823 0.00000 + 52 11D-1 0.00000 0.06850 0.00000 0.00000 1.39823 + 53 11D+2 0.00000 2.02344 0.00000 0.00000 -2.40833 + 54 11D-2 -2.02344 0.00000 0.00000 2.40833 0.00000 + 55 3 H 1S 0.00000 -1.13720 0.73558 0.00000 -1.14738 + 56 2S 0.00000 8.21677 -9.63081 0.00000 8.16322 + 57 3S 0.00000 1.00059 0.40715 0.00000 1.24382 + 58 4PX 0.02658 0.00000 0.00000 0.05035 0.00000 + 59 4PY 0.00000 -0.05746 -0.00892 0.00000 -0.07297 + 60 4PZ 0.00000 0.01201 0.02915 0.00000 -0.03343 + 61 5PX -0.10109 0.00000 0.00000 -0.14916 0.00000 + 62 5PY 0.00000 -1.39461 2.96877 0.00000 -1.51016 + 63 5PZ 0.00000 -1.25962 0.84624 0.00000 -0.67864 + 64 4 H 1S -0.98484 0.56860 0.73558 -0.99366 0.57369 + 65 2S 7.11593 -4.10838 -9.63081 7.06956 -4.08161 + 66 3S 0.86654 -0.50030 0.40715 1.07718 -0.62191 + 67 4PX 0.04974 -0.01337 0.00772 0.06731 -0.00979 + 68 4PY 0.01337 -0.03430 0.00446 0.00979 -0.05600 + 69 4PZ 0.01040 -0.00601 0.02915 -0.02895 0.01672 + 70 5PX 1.02068 -0.64765 -2.57103 1.09533 -0.71851 + 71 5PY 0.64765 -0.27283 -1.48439 0.71851 -0.26567 + 72 5PZ -1.09087 0.62981 0.84624 -0.58772 0.33932 + 73 5 H 1S 0.98484 0.56860 0.73558 0.99366 0.57369 + 74 2S -7.11593 -4.10838 -9.63081 -7.06956 -4.08161 + 75 3S -0.86654 -0.50030 0.40715 -1.07718 -0.62191 + 76 4PX 0.04974 0.01337 -0.00772 0.06731 0.00979 + 77 4PY -0.01337 -0.03430 0.00446 -0.00979 -0.05600 + 78 4PZ -0.01040 -0.00601 0.02915 0.02895 0.01672 + 79 5PX 1.02068 0.64765 2.57103 1.09533 0.71851 + 80 5PY -0.64765 -0.27283 -1.48439 -0.71851 -0.26567 + 81 5PZ 1.09087 0.62981 0.84624 0.58772 0.33932 + 82 6 H 1S 0.00000 -1.13720 0.73558 0.00000 1.14738 + 83 2S 0.00000 8.21677 -9.63081 0.00000 -8.16322 + 84 3S 0.00000 1.00059 0.40715 0.00000 -1.24382 + 85 4PX -0.02658 0.00000 0.00000 0.05035 0.00000 + 86 4PY 0.00000 0.05746 0.00892 0.00000 -0.07297 + 87 4PZ 0.00000 -0.01201 -0.02915 0.00000 -0.03343 + 88 5PX 0.10109 0.00000 0.00000 -0.14916 0.00000 + 89 5PY 0.00000 1.39461 -2.96877 0.00000 -1.51016 + 90 5PZ 0.00000 1.25962 -0.84624 0.00000 -0.67864 + 91 7 H 1S 0.98484 0.56860 0.73558 -0.99366 -0.57369 + 92 2S -7.11593 -4.10838 -9.63081 7.06956 4.08161 + 93 3S -0.86654 -0.50030 0.40715 1.07718 0.62191 + 94 4PX -0.04974 -0.01337 0.00772 0.06731 0.00979 + 95 4PY 0.01337 0.03430 -0.00446 -0.00979 -0.05600 + 96 4PZ 0.01040 0.00601 -0.02915 0.02895 0.01672 + 97 5PX -1.02068 -0.64765 -2.57103 1.09533 0.71851 + 98 5PY 0.64765 0.27283 1.48439 -0.71851 -0.26567 + 99 5PZ -1.09087 -0.62981 -0.84624 0.58772 0.33932 + 100 8 H 1S -0.98484 0.56860 0.73558 0.99366 -0.57369 + 101 2S 7.11593 -4.10838 -9.63081 -7.06956 4.08161 + 102 3S 0.86654 -0.50030 0.40715 -1.07718 0.62191 + 103 4PX -0.04974 0.01337 -0.00772 0.06731 -0.00979 + 104 4PY -0.01337 0.03430 -0.00446 0.00979 -0.05600 + 105 4PZ -0.01040 0.00601 -0.02915 -0.02895 0.01672 + 106 5PX -1.02068 0.64765 2.57103 1.09533 -0.71851 + 107 5PY -0.64765 0.27283 1.48439 0.71851 -0.26567 + 108 5PZ 1.09087 -0.62981 -0.84624 -0.58772 0.33932 + 91 92 93 94 95 + (A1U)--V (A2G)--V (EG)--V (EG)--V (EU)--V + Eigenvalues -- 1.77247 1.80640 1.90975 1.90975 1.91054 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.01468 -0.00644 + 7 6PY 0.00000 0.00000 0.01468 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.01250 -0.01254 + 10 7PY 0.00000 0.00000 -0.01250 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 1.37067 -0.19662 + 13 8PY 0.00000 0.00000 1.37067 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.10178 -0.14674 + 16 9PY 0.00000 0.00000 0.10178 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.25055 -0.16405 + 20 10D-1 0.00000 0.00000 0.25055 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.19037 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 -0.19037 0.09191 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.35960 0.48680 + 25 11D-1 0.00000 0.00000 -0.35960 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.00384 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 -0.00384 -0.45413 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.01468 -0.00644 + 34 6PY 0.00000 0.00000 -0.01468 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.01250 -0.01254 + 37 7PY 0.00000 0.00000 0.01250 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -1.37067 -0.19662 + 40 8PY 0.00000 0.00000 -1.37067 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.10178 -0.14674 + 43 9PY 0.00000 0.00000 -0.10178 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.25055 0.16405 + 47 10D-1 0.00000 0.00000 0.25055 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 -0.19037 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 -0.19037 -0.09191 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.35960 -0.48680 + 52 11D-1 0.00000 0.00000 -0.35960 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 -0.00384 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 -0.00384 0.45413 + 55 3 H 1S 0.00000 0.00000 -0.10233 0.00000 0.00000 + 56 2S 0.00000 0.00000 -0.63251 0.00000 0.00000 + 57 3S 0.00000 0.00000 -0.08948 0.00000 0.00000 + 58 4PX 0.46988 0.47633 0.00000 0.44303 -0.29929 + 59 4PY 0.00000 0.00000 0.21303 0.00000 0.00000 + 60 4PZ 0.00000 0.00000 -0.48373 0.00000 0.00000 + 61 5PX -0.32247 -0.36633 0.00000 -0.40478 0.40113 + 62 5PY 0.00000 0.00000 0.01061 0.00000 0.00000 + 63 5PZ 0.00000 0.00000 0.48132 0.00000 0.00000 + 64 4 H 1S 0.00000 0.00000 0.05116 0.08862 -0.04425 + 65 2S 0.00000 0.00000 0.31625 0.54777 0.15770 + 66 3S 0.00000 0.00000 0.04474 0.07749 -0.20208 + 67 4PX -0.23494 -0.23817 -0.09959 0.27053 -0.25892 + 68 4PY 0.40692 0.41252 0.38553 -0.09959 0.02331 + 69 4PZ 0.00000 0.00000 0.24187 0.41893 -0.51193 + 70 5PX 0.16123 0.18317 0.17987 -0.09324 0.20384 + 71 5PY -0.27926 -0.31726 -0.30093 0.17987 -0.11391 + 72 5PZ 0.00000 0.00000 -0.24066 -0.41684 0.61785 + 73 5 H 1S 0.00000 0.00000 0.05116 -0.08862 0.04425 + 74 2S 0.00000 0.00000 0.31625 -0.54777 -0.15770 + 75 3S 0.00000 0.00000 0.04474 -0.07749 0.20208 + 76 4PX -0.23494 -0.23817 0.09959 0.27053 -0.25892 + 77 4PY -0.40692 -0.41252 0.38553 0.09959 -0.02331 + 78 4PZ 0.00000 0.00000 0.24187 -0.41893 0.51193 + 79 5PX 0.16123 0.18317 -0.17987 -0.09324 0.20384 + 80 5PY 0.27926 0.31726 -0.30093 -0.17987 0.11391 + 81 5PZ 0.00000 0.00000 -0.24066 0.41684 -0.61785 + 82 6 H 1S 0.00000 0.00000 -0.10233 0.00000 0.00000 + 83 2S 0.00000 0.00000 -0.63251 0.00000 0.00000 + 84 3S 0.00000 0.00000 -0.08948 0.00000 0.00000 + 85 4PX 0.46988 -0.47633 0.00000 -0.44303 -0.29929 + 86 4PY 0.00000 0.00000 -0.21303 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.48373 0.00000 0.00000 + 88 5PX -0.32247 0.36633 0.00000 0.40478 0.40113 + 89 5PY 0.00000 0.00000 -0.01061 0.00000 0.00000 + 90 5PZ 0.00000 0.00000 -0.48132 0.00000 0.00000 + 91 7 H 1S 0.00000 0.00000 0.05116 -0.08862 -0.04425 + 92 2S 0.00000 0.00000 0.31625 -0.54777 0.15770 + 93 3S 0.00000 0.00000 0.04474 -0.07749 -0.20208 + 94 4PX -0.23494 0.23817 -0.09959 -0.27053 -0.25892 + 95 4PY -0.40692 0.41252 -0.38553 -0.09959 -0.02331 + 96 4PZ 0.00000 0.00000 -0.24187 0.41893 0.51193 + 97 5PX 0.16123 -0.18317 0.17987 0.09324 0.20384 + 98 5PY 0.27926 -0.31726 0.30093 0.17987 0.11391 + 99 5PZ 0.00000 0.00000 0.24066 -0.41684 -0.61785 + 100 8 H 1S 0.00000 0.00000 0.05116 0.08862 0.04425 + 101 2S 0.00000 0.00000 0.31625 0.54777 -0.15770 + 102 3S 0.00000 0.00000 0.04474 0.07749 0.20208 + 103 4PX -0.23494 0.23817 0.09959 -0.27053 -0.25892 + 104 4PY 0.40692 -0.41252 -0.38553 0.09959 0.02331 + 105 4PZ 0.00000 0.00000 -0.24187 -0.41893 -0.51193 + 106 5PX 0.16123 -0.18317 -0.17987 0.09324 0.20384 + 107 5PY -0.27926 0.31726 0.30093 -0.17987 -0.11391 + 108 5PZ 0.00000 0.00000 0.24066 0.41684 0.61785 + 96 97 98 99 100 + (EU)--V (A2U)--V (A1G)--V (EG)--V (EG)--V + Eigenvalues -- 1.91054 2.00863 2.02243 2.12598 2.12598 + 1 1 Si 1S 0.00000 -0.00414 0.01317 0.00000 0.00000 + 2 2S 0.00000 -0.05471 -0.00561 0.00000 0.00000 + 3 3S 0.00000 -0.18346 0.26275 0.00000 0.00000 + 4 4S 0.00000 1.92945 0.26320 0.00000 0.00000 + 5 5S 0.00000 0.52904 -0.37373 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.04161 + 7 6PY 0.00644 0.00000 0.00000 -0.04161 0.00000 + 8 6PZ 0.00000 0.01063 0.04068 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.28865 + 10 7PY 0.01254 0.00000 0.00000 0.28865 0.00000 + 11 7PZ 0.00000 0.06573 -0.23000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.51870 + 13 8PY 0.19662 0.00000 0.00000 -0.51870 0.00000 + 14 8PZ 0.00000 0.53034 1.11238 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.60994 + 16 9PY 0.14674 0.00000 0.00000 -0.60994 0.00000 + 17 9PZ 0.00000 -0.18925 -0.02550 0.00000 0.00000 + 18 10D 0 0.00000 -0.27487 -0.23494 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05667 + 20 10D-1 0.16405 0.00000 0.00000 -0.05667 0.00000 + 21 10D+2 -0.09191 0.00000 0.00000 -0.34255 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.34255 + 23 11D 0 0.00000 0.36377 0.33590 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.04647 + 25 11D-1 -0.48680 0.00000 0.00000 1.04647 0.00000 + 26 11D+2 0.45413 0.00000 0.00000 0.77414 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.77414 + 28 2 Si 1S 0.00000 0.00414 0.01317 0.00000 0.00000 + 29 2S 0.00000 0.05471 -0.00561 0.00000 0.00000 + 30 3S 0.00000 0.18346 0.26275 0.00000 0.00000 + 31 4S 0.00000 -1.92945 0.26320 0.00000 0.00000 + 32 5S 0.00000 -0.52904 -0.37373 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.04161 + 34 6PY 0.00644 0.00000 0.00000 0.04161 0.00000 + 35 6PZ 0.00000 0.01063 -0.04068 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 -0.28865 + 37 7PY 0.01254 0.00000 0.00000 -0.28865 0.00000 + 38 7PZ 0.00000 0.06573 0.23000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.51870 + 40 8PY 0.19662 0.00000 0.00000 0.51870 0.00000 + 41 8PZ 0.00000 0.53034 -1.11238 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.60994 + 43 9PY 0.14674 0.00000 0.00000 0.60994 0.00000 + 44 9PZ 0.00000 -0.18925 0.02550 0.00000 0.00000 + 45 10D 0 0.00000 0.27487 -0.23494 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05667 + 47 10D-1 -0.16405 0.00000 0.00000 -0.05667 0.00000 + 48 10D+2 0.09191 0.00000 0.00000 -0.34255 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 -0.34255 + 50 11D 0 0.00000 -0.36377 0.33590 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 1.04647 + 52 11D-1 0.48680 0.00000 0.00000 1.04647 0.00000 + 53 11D+2 -0.45413 0.00000 0.00000 0.77414 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.77414 + 55 3 H 1S -0.05109 -0.00414 -0.08646 -0.15675 0.00000 + 56 2S 0.18210 -0.62648 -0.07017 0.17510 0.00000 + 57 3S -0.23334 0.03943 0.09987 0.58590 0.00000 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.54385 + 59 4PY 0.24546 -0.13556 -0.04602 0.10875 0.00000 + 60 4PZ -0.59113 0.48620 0.50848 0.52378 0.00000 + 61 5PX 0.00000 0.00000 0.00000 0.00000 -0.72737 + 62 5PY -0.13808 0.30886 0.18312 0.12642 0.00000 + 63 5PZ 0.71344 -0.35429 -0.57741 -0.65978 0.00000 + 64 4 H 1S 0.02555 -0.00414 -0.08646 0.07837 0.13575 + 65 2S -0.09105 -0.62648 -0.07017 -0.08755 -0.15164 + 66 3S 0.11667 0.03943 0.09987 -0.29295 -0.50740 + 67 4PX -0.02331 0.11740 0.03986 -0.18840 0.21753 + 68 4PY 0.28583 0.06778 0.02301 0.43508 -0.18840 + 69 4PZ 0.29556 0.48620 0.50848 -0.26189 -0.45361 + 70 5PX 0.11391 -0.26748 -0.15859 0.36970 -0.08703 + 71 5PY -0.33537 -0.15443 -0.09156 -0.51392 0.36970 + 72 5PZ -0.35672 -0.35429 -0.57741 0.32989 0.57138 + 73 5 H 1S 0.02555 -0.00414 -0.08646 0.07837 -0.13575 + 74 2S -0.09105 -0.62648 -0.07017 -0.08755 0.15164 + 75 3S 0.11667 0.03943 0.09987 -0.29295 0.50740 + 76 4PX 0.02331 -0.11740 -0.03986 0.18840 0.21753 + 77 4PY 0.28583 0.06778 0.02301 0.43508 0.18840 + 78 4PZ 0.29556 0.48620 0.50848 -0.26189 0.45361 + 79 5PX -0.11391 0.26748 0.15859 -0.36970 -0.08703 + 80 5PY -0.33537 -0.15443 -0.09156 -0.51392 -0.36970 + 81 5PZ -0.35672 -0.35429 -0.57741 0.32989 -0.57138 + 82 6 H 1S 0.05109 0.00414 -0.08646 -0.15675 0.00000 + 83 2S -0.18210 0.62648 -0.07017 0.17510 0.00000 + 84 3S 0.23334 -0.03943 0.09987 0.58590 0.00000 + 85 4PX 0.00000 0.00000 0.00000 0.00000 -0.54385 + 86 4PY 0.24546 -0.13556 0.04602 -0.10875 0.00000 + 87 4PZ -0.59113 0.48620 -0.50848 -0.52378 0.00000 + 88 5PX 0.00000 0.00000 0.00000 0.00000 0.72737 + 89 5PY -0.13808 0.30886 -0.18312 -0.12642 0.00000 + 90 5PZ 0.71344 -0.35429 0.57741 0.65978 0.00000 + 91 7 H 1S -0.02555 0.00414 -0.08646 0.07837 -0.13575 + 92 2S 0.09105 0.62648 -0.07017 -0.08755 0.15164 + 93 3S -0.11667 -0.03943 0.09987 -0.29295 0.50740 + 94 4PX 0.02331 -0.11740 0.03986 -0.18840 -0.21753 + 95 4PY 0.28583 0.06778 -0.02301 -0.43508 -0.18840 + 96 4PZ 0.29556 0.48620 -0.50848 0.26189 -0.45361 + 97 5PX -0.11391 0.26748 -0.15859 0.36970 0.08703 + 98 5PY -0.33537 -0.15443 0.09156 0.51392 0.36970 + 99 5PZ -0.35672 -0.35429 0.57741 -0.32989 0.57138 + 100 8 H 1S -0.02555 0.00414 -0.08646 0.07837 0.13575 + 101 2S 0.09105 0.62648 -0.07017 -0.08755 -0.15164 + 102 3S -0.11667 -0.03943 0.09987 -0.29295 -0.50740 + 103 4PX -0.02331 0.11740 -0.03986 0.18840 -0.21753 + 104 4PY 0.28583 0.06778 -0.02301 -0.43508 0.18840 + 105 4PZ 0.29556 0.48620 -0.50848 0.26189 0.45361 + 106 5PX 0.11391 -0.26748 0.15859 -0.36970 0.08703 + 107 5PY -0.33537 -0.15443 0.09156 0.51392 -0.36970 + 108 5PZ -0.35672 -0.35429 0.57741 -0.32989 -0.57138 + 101 102 103 104 105 + (EU)--V (EU)--V (A1G)--V (A2U)--V (EG)--V + Eigenvalues -- 2.13102 2.13102 2.17723 2.22855 2.28978 + 1 1 Si 1S 0.00000 0.00000 0.03310 -0.04231 0.00000 + 2 2S 0.00000 0.00000 -0.00647 -0.15616 0.00000 + 3 3S 0.00000 0.00000 0.68373 -1.17686 0.00000 + 4 4S 0.00000 0.00000 -0.62308 4.68296 0.00000 + 5 5S 0.00000 0.00000 1.01531 -0.26258 0.00000 + 6 6PX 0.00523 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00523 0.00000 0.00000 -0.13046 + 8 6PZ 0.00000 0.00000 -0.05298 0.07913 0.00000 + 9 7PX 0.00772 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00772 0.00000 0.00000 0.85119 + 11 7PZ 0.00000 0.00000 0.32901 -0.40203 0.00000 + 12 8PX -0.10272 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -0.10272 0.00000 0.00000 3.46488 + 14 8PZ 0.00000 0.00000 -0.34954 -2.25609 0.00000 + 15 9PX -0.30390 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.30390 0.00000 0.00000 0.11997 + 17 9PZ 0.00000 0.00000 0.03029 0.32515 0.00000 + 18 10D 0 0.00000 0.00000 -0.16476 0.52189 0.00000 + 19 10D+1 -0.09439 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -0.09439 0.00000 0.00000 0.57536 + 21 10D+2 0.00000 -0.27160 0.00000 0.00000 -0.59063 + 22 10D-2 -0.27160 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.02708 0.41945 0.00000 + 24 11D+1 0.30230 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.30230 0.00000 0.00000 -0.77528 + 26 11D+2 0.00000 1.34832 0.00000 0.00000 -0.71388 + 27 11D-2 1.34832 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.03310 0.04231 0.00000 + 29 2S 0.00000 0.00000 -0.00647 0.15616 0.00000 + 30 3S 0.00000 0.00000 0.68373 1.17686 0.00000 + 31 4S 0.00000 0.00000 -0.62308 -4.68296 0.00000 + 32 5S 0.00000 0.00000 1.01531 0.26258 0.00000 + 33 6PX 0.00523 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00523 0.00000 0.00000 0.13046 + 35 6PZ 0.00000 0.00000 0.05298 0.07913 0.00000 + 36 7PX 0.00772 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00772 0.00000 0.00000 -0.85119 + 38 7PZ 0.00000 0.00000 -0.32901 -0.40203 0.00000 + 39 8PX -0.10272 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 -0.10272 0.00000 0.00000 -3.46488 + 41 8PZ 0.00000 0.00000 0.34954 -2.25609 0.00000 + 42 9PX -0.30390 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 -0.30390 0.00000 0.00000 -0.11997 + 44 9PZ 0.00000 0.00000 -0.03029 0.32515 0.00000 + 45 10D 0 0.00000 0.00000 -0.16476 -0.52189 0.00000 + 46 10D+1 0.09439 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.09439 0.00000 0.00000 0.57536 + 48 10D+2 0.00000 0.27160 0.00000 0.00000 -0.59063 + 49 10D-2 0.27160 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.02708 -0.41945 0.00000 + 51 11D+1 -0.30230 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.30230 0.00000 0.00000 -0.77528 + 53 11D+2 0.00000 -1.34832 0.00000 0.00000 -0.71388 + 54 11D-2 -1.34832 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00000 -0.15464 -0.04981 0.12532 -0.27657 + 56 2S 0.00000 0.93554 -0.23150 -0.21195 -2.99004 + 57 3S 0.00000 0.49638 -0.18887 -0.21597 0.01903 + 58 4PX 0.67379 0.00000 0.00000 0.00000 0.00000 + 59 4PY 0.00000 -0.08693 0.53510 -0.52570 0.82325 + 60 4PZ 0.00000 0.30892 0.05886 -0.17374 0.12393 + 61 5PX -0.90301 0.00000 0.00000 0.00000 0.00000 + 62 5PY 0.00000 0.06156 -0.18000 0.29262 0.35882 + 63 5PZ 0.00000 -0.42607 0.14816 0.26002 0.66997 + 64 4 H 1S 0.13393 0.07732 -0.04981 0.12532 0.13828 + 65 2S -0.81020 -0.46777 -0.23150 -0.21195 1.49502 + 66 3S -0.42988 -0.24819 -0.18887 -0.21597 -0.00951 + 67 4PX 0.10325 -0.32940 -0.46341 0.45527 0.44133 + 68 4PY -0.32940 0.48361 -0.26755 0.26285 0.05883 + 69 4PZ -0.26753 -0.15446 0.05886 -0.17374 -0.06197 + 70 5PX -0.17958 0.41767 0.15588 -0.25342 0.11664 + 71 5PY 0.41767 -0.66187 0.09000 -0.14631 0.15680 + 72 5PZ 0.36898 0.21303 0.14816 0.26002 -0.33498 + 73 5 H 1S -0.13393 0.07732 -0.04981 0.12532 0.13828 + 74 2S 0.81020 -0.46777 -0.23150 -0.21195 1.49502 + 75 3S 0.42988 -0.24819 -0.18887 -0.21597 -0.00951 + 76 4PX 0.10325 0.32940 0.46341 -0.45527 -0.44133 + 77 4PY 0.32940 0.48361 -0.26755 0.26285 0.05883 + 78 4PZ 0.26753 -0.15446 0.05886 -0.17374 -0.06197 + 79 5PX -0.17958 -0.41767 -0.15588 0.25342 -0.11664 + 80 5PY -0.41767 -0.66187 0.09000 -0.14631 0.15680 + 81 5PZ -0.36898 0.21303 0.14816 0.26002 -0.33498 + 82 6 H 1S 0.00000 0.15464 -0.04981 -0.12532 -0.27657 + 83 2S 0.00000 -0.93554 -0.23150 0.21195 -2.99004 + 84 3S 0.00000 -0.49638 -0.18887 0.21597 0.01903 + 85 4PX 0.67379 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 -0.08693 -0.53510 -0.52570 -0.82325 + 87 4PZ 0.00000 0.30892 -0.05886 -0.17374 -0.12393 + 88 5PX -0.90301 0.00000 0.00000 0.00000 0.00000 + 89 5PY 0.00000 0.06156 0.18000 0.29262 -0.35882 + 90 5PZ 0.00000 -0.42607 -0.14816 0.26002 -0.66997 + 91 7 H 1S 0.13393 -0.07732 -0.04981 -0.12532 0.13828 + 92 2S -0.81020 0.46777 -0.23150 0.21195 1.49502 + 93 3S -0.42988 0.24819 -0.18887 0.21597 -0.00951 + 94 4PX 0.10325 0.32940 -0.46341 -0.45527 0.44133 + 95 4PY 0.32940 0.48361 0.26755 0.26285 -0.05883 + 96 4PZ 0.26753 -0.15446 -0.05886 -0.17374 0.06197 + 97 5PX -0.17958 -0.41767 0.15588 0.25342 0.11664 + 98 5PY -0.41767 -0.66187 -0.09000 -0.14631 -0.15680 + 99 5PZ -0.36898 0.21303 -0.14816 0.26002 0.33498 + 100 8 H 1S -0.13393 -0.07732 -0.04981 -0.12532 0.13828 + 101 2S 0.81020 0.46777 -0.23150 0.21195 1.49502 + 102 3S 0.42988 0.24819 -0.18887 0.21597 -0.00951 + 103 4PX 0.10325 -0.32940 0.46341 0.45527 -0.44133 + 104 4PY -0.32940 0.48361 0.26755 0.26285 -0.05883 + 105 4PZ -0.26753 -0.15446 -0.05886 -0.17374 0.06197 + 106 5PX -0.17958 0.41767 -0.15588 -0.25342 -0.11664 + 107 5PY 0.41767 -0.66187 -0.09000 -0.14631 -0.15680 + 108 5PZ 0.36898 0.21303 -0.14816 0.26002 0.33498 + 106 107 108 + (EG)--V (EU)--V (EU)--V + Eigenvalues -- 2.28978 2.37714 2.37714 + 1 1 Si 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 + 6 6PX -0.13046 -0.14690 0.00000 + 7 6PY 0.00000 0.00000 0.14690 + 8 6PZ 0.00000 0.00000 0.00000 + 9 7PX 0.85119 0.96402 0.00000 + 10 7PY 0.00000 0.00000 -0.96402 + 11 7PZ 0.00000 0.00000 0.00000 + 12 8PX 3.46488 1.77277 0.00000 + 13 8PY 0.00000 0.00000 -1.77277 + 14 8PZ 0.00000 0.00000 0.00000 + 15 9PX 0.11997 -0.15669 0.00000 + 16 9PY 0.00000 0.00000 0.15669 + 17 9PZ 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.57536 0.56311 0.00000 + 20 10D-1 0.00000 0.00000 -0.56311 + 21 10D+2 0.00000 0.00000 0.73518 + 22 10D-2 -0.59063 -0.73518 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 -0.77528 0.18379 0.00000 + 25 11D-1 0.00000 0.00000 -0.18379 + 26 11D+2 0.00000 0.00000 0.59192 + 27 11D-2 -0.71388 -0.59192 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00000 + 33 6PX 0.13046 -0.14690 0.00000 + 34 6PY 0.00000 0.00000 0.14690 + 35 6PZ 0.00000 0.00000 0.00000 + 36 7PX -0.85119 0.96402 0.00000 + 37 7PY 0.00000 0.00000 -0.96402 + 38 7PZ 0.00000 0.00000 0.00000 + 39 8PX -3.46488 1.77277 0.00000 + 40 8PY 0.00000 0.00000 -1.77277 + 41 8PZ 0.00000 0.00000 0.00000 + 42 9PX -0.11997 -0.15669 0.00000 + 43 9PY 0.00000 0.00000 0.15669 + 44 9PZ 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 + 46 10D+1 0.57536 -0.56311 0.00000 + 47 10D-1 0.00000 0.00000 0.56311 + 48 10D+2 0.00000 0.00000 -0.73518 + 49 10D-2 -0.59063 0.73518 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 + 51 11D+1 -0.77528 -0.18379 0.00000 + 52 11D-1 0.00000 0.00000 0.18379 + 53 11D+2 0.00000 0.00000 -0.59192 + 54 11D-2 -0.71388 0.59192 0.00000 + 55 3 H 1S 0.00000 0.00000 0.36138 + 56 2S 0.00000 0.00000 2.44332 + 57 3S 0.00000 0.00000 -0.29234 + 58 4PX -0.19597 -0.01214 0.00000 + 59 4PY 0.00000 0.00000 -0.82755 + 60 4PZ 0.00000 0.00000 -0.30236 + 61 5PX 0.08946 0.00468 0.00000 + 62 5PY 0.00000 0.00000 -0.30149 + 63 5PZ 0.00000 0.00000 -0.25348 + 64 4 H 1S 0.23952 0.31296 -0.18069 + 65 2S 2.58945 2.11597 -1.22166 + 66 3S -0.01648 -0.25317 0.14617 + 67 4PX 0.56844 0.61763 -0.36360 + 68 4PY 0.44133 0.36360 -0.19778 + 69 4PZ -0.10733 -0.26185 0.15118 + 70 5PX 0.29148 0.22729 -0.12852 + 71 5PY 0.11664 0.12852 -0.07888 + 72 5PZ -0.58021 -0.21952 0.12674 + 73 5 H 1S -0.23952 -0.31296 -0.18069 + 74 2S -2.58945 -2.11597 -1.22166 + 75 3S 0.01648 0.25317 0.14617 + 76 4PX 0.56844 0.61763 0.36360 + 77 4PY -0.44133 -0.36360 -0.19778 + 78 4PZ 0.10733 0.26185 0.15118 + 79 5PX 0.29148 0.22729 0.12852 + 80 5PY -0.11664 -0.12852 -0.07888 + 81 5PZ 0.58021 0.21952 0.12674 + 82 6 H 1S 0.00000 0.00000 -0.36138 + 83 2S 0.00000 0.00000 -2.44332 + 84 3S 0.00000 0.00000 0.29234 + 85 4PX 0.19597 -0.01214 0.00000 + 86 4PY 0.00000 0.00000 -0.82755 + 87 4PZ 0.00000 0.00000 -0.30236 + 88 5PX -0.08946 0.00468 0.00000 + 89 5PY 0.00000 0.00000 -0.30149 + 90 5PZ 0.00000 0.00000 -0.25348 + 91 7 H 1S -0.23952 0.31296 0.18069 + 92 2S -2.58945 2.11597 1.22166 + 93 3S 0.01648 -0.25317 -0.14617 + 94 4PX -0.56844 0.61763 0.36360 + 95 4PY 0.44133 -0.36360 -0.19778 + 96 4PZ -0.10733 0.26185 0.15118 + 97 5PX -0.29148 0.22729 0.12852 + 98 5PY 0.11664 -0.12852 -0.07888 + 99 5PZ -0.58021 0.21952 0.12674 + 100 8 H 1S 0.23952 -0.31296 0.18069 + 101 2S 2.58945 -2.11597 1.22166 + 102 3S -0.01648 0.25317 -0.14617 + 103 4PX -0.56844 0.61763 -0.36360 + 104 4PY -0.44133 0.36360 -0.19778 + 105 4PZ 0.10733 -0.26185 0.15118 + 106 5PX -0.29148 0.22729 -0.12852 + 107 5PY -0.11664 0.12852 -0.07888 + 108 5PZ 0.58021 -0.21952 0.12674 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07480 + 2 2S -0.28933 1.12135 + 3 3S 0.01334 -0.05156 0.17189 + 4 4S 0.02044 -0.08971 0.09016 0.05518 + 5 5S -0.00733 0.03041 -0.03542 -0.01851 0.00934 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00021 -0.00148 0.00101 0.02848 0.00418 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00100 0.00490 -0.00832 -0.02223 0.00360 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00473 0.02324 0.00264 -0.01331 0.00004 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00082 0.00381 0.00050 0.00029 -0.00009 + 18 10D 0 0.00047 -0.00239 0.00199 0.00588 -0.00039 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00100 -0.00488 -0.00152 0.00091 0.00022 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00042 -0.00165 0.00318 0.00105 -0.00142 + 29 2S -0.00165 0.00599 -0.01463 -0.00239 0.00813 + 30 3S 0.00318 -0.01463 0.01561 0.02935 0.01074 + 31 4S 0.00105 -0.00239 0.02935 0.02642 0.00000 + 32 5S -0.00142 0.00813 0.01074 0.00000 -0.00456 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00343 0.01413 -0.02610 -0.02211 0.01573 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00742 -0.03060 0.05509 0.04174 -0.01730 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00122 -0.00127 0.04480 0.02942 -0.01383 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00061 0.00281 -0.00074 -0.00082 0.00023 + 45 10D 0 0.00241 -0.00979 0.01803 0.01238 -0.00515 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00071 0.00391 0.00432 0.00247 -0.00143 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377 + 56 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454 + 57 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PY -0.00093 0.00394 -0.00669 -0.00323 0.00134 + 60 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061 + 61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PY -0.00055 0.00219 -0.00065 -0.00029 0.00018 + 63 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032 + 64 4 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377 + 65 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454 + 66 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184 + 67 4PX 0.00080 -0.00341 0.00579 0.00279 -0.00116 + 68 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067 + 69 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061 + 70 5PX 0.00048 -0.00190 0.00057 0.00025 -0.00015 + 71 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009 + 72 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032 + 73 5 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377 + 74 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454 + 75 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184 + 76 4PX -0.00080 0.00341 -0.00579 -0.00279 0.00116 + 77 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067 + 78 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061 + 79 5PX -0.00048 0.00190 -0.00057 -0.00025 0.00015 + 80 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009 + 81 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032 + 82 6 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069 + 83 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537 + 84 3S -0.00010 0.00026 -0.00146 0.00014 0.00082 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY -0.00002 0.00004 -0.00033 0.00034 0.00075 + 87 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002 + 88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 5PY -0.00026 0.00123 -0.00042 -0.00031 0.00020 + 90 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060 + 91 7 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069 + 92 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537 + 93 3S -0.00010 0.00026 -0.00146 0.00014 0.00082 + 94 4PX -0.00002 0.00003 -0.00028 0.00029 0.00065 + 95 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038 + 96 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002 + 97 5PX -0.00023 0.00106 -0.00036 -0.00026 0.00017 + 98 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010 + 99 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060 + 100 8 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069 + 101 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537 + 102 3S -0.00010 0.00026 -0.00146 0.00014 0.00082 + 103 4PX 0.00002 -0.00003 0.00028 -0.00029 -0.00065 + 104 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038 + 105 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002 + 106 5PX 0.00023 -0.00106 0.00036 0.00026 -0.00017 + 107 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010 + 108 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060 + 6 7 8 9 10 + 6 6PX 1.01377 + 7 6PY 0.00000 1.01377 + 8 6PZ 0.00000 0.00000 1.01434 + 9 7PX -0.03226 0.00000 0.00000 0.11139 + 10 7PY 0.00000 -0.03226 0.00000 0.00000 0.11139 + 11 7PZ 0.00000 0.00000 -0.03525 0.00000 0.00000 + 12 8PX -0.04571 0.00000 0.00000 0.09930 0.00000 + 13 8PY 0.00000 -0.04571 0.00000 0.00000 0.09930 + 14 8PZ 0.00000 0.00000 -0.04270 0.00000 0.00000 + 15 9PX -0.00007 0.00000 0.00000 0.00268 0.00000 + 16 9PY 0.00000 -0.00007 0.00000 0.00000 0.00268 + 17 9PZ 0.00000 0.00000 0.00110 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01245 0.00000 0.00000 + 19 10D+1 -0.00790 0.00000 0.00000 0.01725 0.00000 + 20 10D-1 0.00000 -0.00790 0.00000 0.00000 0.01725 + 21 10D+2 0.00000 0.01198 0.00000 0.00000 -0.02618 + 22 10D-2 0.01198 0.00000 0.00000 -0.02618 0.00000 + 23 11D 0 0.00000 0.00000 0.00472 0.00000 0.00000 + 24 11D+1 0.00460 0.00000 0.00000 -0.00449 0.00000 + 25 11D-1 0.00000 0.00460 0.00000 0.00000 -0.00449 + 26 11D+2 0.00000 0.00857 0.00000 0.00000 -0.01788 + 27 11D-2 0.00857 0.00000 0.00000 -0.01788 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00343 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.01413 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.02610 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.02211 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.01573 0.00000 0.00000 + 33 6PX 0.00111 0.00000 0.00000 -0.00223 0.00000 + 34 6PY 0.00000 0.00111 0.00000 0.00000 -0.00223 + 35 6PZ 0.00000 0.00000 -0.02155 0.00000 0.00000 + 36 7PX -0.00223 0.00000 0.00000 0.00417 0.00000 + 37 7PY 0.00000 -0.00223 0.00000 0.00000 0.00417 + 38 7PZ 0.00000 0.00000 0.04850 0.00000 0.00000 + 39 8PX 0.01106 0.00000 0.00000 -0.01940 0.00000 + 40 8PY 0.00000 0.01106 0.00000 0.00000 -0.01940 + 41 8PZ 0.00000 0.00000 0.02649 0.00000 0.00000 + 42 9PX 0.00030 0.00000 0.00000 0.00006 0.00000 + 43 9PY 0.00000 0.00030 0.00000 0.00000 0.00006 + 44 9PZ 0.00000 0.00000 -0.00101 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.01108 0.00000 0.00000 + 46 10D+1 -0.00274 0.00000 0.00000 0.00527 0.00000 + 47 10D-1 0.00000 -0.00274 0.00000 0.00000 0.00527 + 48 10D+2 0.00000 0.00058 0.00000 0.00000 -0.00115 + 49 10D-2 0.00058 0.00000 0.00000 -0.00115 0.00000 + 50 11D 0 0.00000 0.00000 0.00176 0.00000 0.00000 + 51 11D+1 0.00524 0.00000 0.00000 -0.00860 0.00000 + 52 11D-1 0.00000 0.00524 0.00000 0.00000 -0.00860 + 53 11D+2 0.00000 -0.00164 0.00000 0.00000 0.00229 + 54 11D-2 -0.00164 0.00000 0.00000 0.00229 0.00000 + 55 3 H 1S 0.00000 -0.05617 -0.02049 0.00000 0.12092 + 56 2S 0.00000 -0.02419 -0.01831 0.00000 0.03437 + 57 3S 0.00000 -0.00073 -0.00093 0.00000 -0.00371 + 58 4PX -0.00067 0.00000 0.00000 0.00153 0.00000 + 59 4PY 0.00000 0.00176 0.00095 0.00000 -0.00548 + 60 4PZ 0.00000 0.00110 -0.00058 0.00000 -0.00288 + 61 5PX -0.00131 0.00000 0.00000 0.00094 0.00000 + 62 5PY 0.00000 0.00253 0.00277 0.00000 0.00314 + 63 5PZ 0.00000 -0.00218 0.00169 0.00000 0.00641 + 64 4 H 1S 0.04864 0.02808 -0.02049 -0.10472 -0.06046 + 65 2S 0.02095 0.01210 -0.01831 -0.02976 -0.01718 + 66 3S 0.00064 0.00037 -0.00093 0.00322 0.00186 + 67 4PX 0.00115 0.00105 -0.00082 -0.00373 -0.00304 + 68 4PY 0.00105 -0.00006 -0.00048 -0.00304 -0.00022 + 69 4PZ -0.00095 -0.00055 -0.00058 0.00250 0.00144 + 70 5PX 0.00157 0.00166 -0.00240 0.00259 0.00095 + 71 5PY 0.00166 -0.00035 -0.00139 0.00095 0.00149 + 72 5PZ 0.00188 0.00109 0.00169 -0.00555 -0.00320 + 73 5 H 1S -0.04864 0.02808 -0.02049 0.10472 -0.06046 + 74 2S -0.02095 0.01210 -0.01831 0.02976 -0.01718 + 75 3S -0.00064 0.00037 -0.00093 -0.00322 0.00186 + 76 4PX 0.00115 -0.00105 0.00082 -0.00373 0.00304 + 77 4PY -0.00105 -0.00006 -0.00048 0.00304 -0.00022 + 78 4PZ 0.00095 -0.00055 -0.00058 -0.00250 0.00144 + 79 5PX 0.00157 -0.00166 0.00240 0.00259 -0.00095 + 80 5PY -0.00166 -0.00035 -0.00139 -0.00095 0.00149 + 81 5PZ -0.00188 0.00109 0.00169 0.00555 -0.00320 + 82 6 H 1S 0.00000 -0.00035 -0.00796 0.00000 0.00126 + 83 2S 0.00000 0.00183 -0.00974 0.00000 -0.00316 + 84 3S 0.00000 -0.00080 0.00274 0.00000 0.00258 + 85 4PX -0.00003 0.00000 0.00000 0.00007 0.00000 + 86 4PY 0.00000 0.00007 -0.00013 0.00000 -0.00008 + 87 4PZ 0.00000 -0.00014 0.00083 0.00000 0.00020 + 88 5PX -0.00133 0.00000 0.00000 0.00208 0.00000 + 89 5PY 0.00000 0.00118 -0.00092 0.00000 -0.00202 + 90 5PZ 0.00000 0.00136 -0.00072 0.00000 -0.00225 + 91 7 H 1S -0.00030 0.00017 -0.00796 0.00109 -0.00063 + 92 2S 0.00158 -0.00091 -0.00974 -0.00274 0.00158 + 93 3S -0.00069 0.00040 0.00274 0.00223 -0.00129 + 94 4PX 0.00004 -0.00004 -0.00012 -0.00004 0.00006 + 95 4PY -0.00004 -0.00001 0.00007 0.00006 0.00003 + 96 4PZ -0.00012 0.00007 0.00083 0.00017 -0.00010 + 97 5PX 0.00055 -0.00109 -0.00079 -0.00099 0.00178 + 98 5PY -0.00109 -0.00070 0.00046 0.00178 0.00106 + 99 5PZ 0.00118 -0.00068 -0.00072 -0.00194 0.00112 + 100 8 H 1S 0.00030 0.00017 -0.00796 -0.00109 -0.00063 + 101 2S -0.00158 -0.00091 -0.00974 0.00274 0.00158 + 102 3S 0.00069 0.00040 0.00274 -0.00223 -0.00129 + 103 4PX 0.00004 0.00004 0.00012 -0.00004 -0.00006 + 104 4PY 0.00004 -0.00001 0.00007 -0.00006 0.00003 + 105 4PZ 0.00012 0.00007 0.00083 -0.00017 -0.00010 + 106 5PX 0.00055 0.00109 0.00079 -0.00099 -0.00178 + 107 5PY 0.00109 -0.00070 0.00046 -0.00178 0.00106 + 108 5PZ -0.00118 -0.00068 -0.00072 0.00194 0.00112 + 11 12 13 14 15 + 11 7PZ 0.12210 + 12 8PX 0.00000 0.09365 + 13 8PY 0.00000 0.00000 0.09365 + 14 8PZ 0.08224 0.00000 0.00000 0.05744 + 15 9PX 0.00000 0.00239 0.00000 0.00000 0.00006 + 16 9PY 0.00000 0.00000 0.00239 0.00000 0.00000 + 17 9PZ -0.00196 0.00000 0.00000 -0.00118 0.00000 + 18 10D 0 -0.02927 0.00000 0.00000 -0.02005 0.00000 + 19 10D+1 0.00000 0.01667 0.00000 0.00000 0.00042 + 20 10D-1 0.00000 0.00000 0.01667 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.02386 0.00000 0.00000 + 22 10D-2 0.00000 -0.02386 0.00000 0.00000 -0.00063 + 23 11D 0 -0.00835 0.00000 0.00000 -0.00603 0.00000 + 24 11D+1 0.00000 -0.00590 0.00000 0.00000 -0.00011 + 25 11D-1 0.00000 0.00000 -0.00590 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.01565 0.00000 0.00000 + 27 11D-2 0.00000 -0.01565 0.00000 0.00000 -0.00043 + 28 2 Si 1S -0.00742 0.00000 0.00000 -0.00122 0.00000 + 29 2S 0.03060 0.00000 0.00000 0.00127 0.00000 + 30 3S -0.05509 0.00000 0.00000 -0.04480 0.00000 + 31 4S -0.04174 0.00000 0.00000 -0.02942 0.00000 + 32 5S 0.01730 0.00000 0.00000 0.01383 0.00000 + 33 6PX 0.00000 0.01106 0.00000 0.00000 0.00030 + 34 6PY 0.00000 0.00000 0.01106 0.00000 0.00000 + 35 6PZ 0.04850 0.00000 0.00000 0.02649 0.00000 + 36 7PX 0.00000 -0.01940 0.00000 0.00000 0.00006 + 37 7PY 0.00000 0.00000 -0.01940 0.00000 0.00000 + 38 7PZ -0.10747 0.00000 0.00000 -0.06867 0.00000 + 39 8PX 0.00000 -0.03830 0.00000 0.00000 -0.00051 + 40 8PY 0.00000 0.00000 -0.03830 0.00000 0.00000 + 41 8PZ -0.06867 0.00000 0.00000 -0.04197 0.00000 + 42 9PX 0.00000 -0.00051 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 -0.00051 0.00000 0.00000 + 44 9PZ 0.00180 0.00000 0.00000 0.00130 0.00000 + 45 10D 0 -0.02439 0.00000 0.00000 -0.01530 0.00000 + 46 10D+1 0.00000 0.00836 0.00000 0.00000 0.00013 + 47 10D-1 0.00000 0.00000 0.00836 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 -0.00651 0.00000 0.00000 + 49 10D-2 0.00000 -0.00651 0.00000 0.00000 -0.00004 + 50 11D 0 -0.00678 0.00000 0.00000 -0.00393 0.00000 + 51 11D+1 0.00000 -0.00874 0.00000 0.00000 -0.00021 + 52 11D-1 0.00000 0.00000 -0.00874 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 -0.00166 0.00000 0.00000 + 54 11D-2 0.00000 -0.00166 0.00000 0.00000 0.00005 + 55 3 H 1S 0.04387 0.00000 0.10936 0.03269 0.00000 + 56 2S 0.02643 0.00000 0.03049 0.01890 0.00000 + 57 3S -0.00027 0.00000 -0.00277 0.00015 0.00000 + 58 4PX 0.00000 0.00136 0.00000 0.00000 0.00004 + 59 4PY -0.00253 0.00000 -0.00492 -0.00198 0.00000 + 60 4PZ 0.00115 0.00000 -0.00264 0.00067 0.00000 + 61 5PX 0.00000 0.00043 0.00000 0.00000 0.00002 + 62 5PY -0.00065 0.00000 0.00319 -0.00047 0.00000 + 63 5PZ -0.00127 0.00000 0.00624 -0.00102 0.00000 + 64 4 H 1S 0.04387 -0.09471 -0.05468 0.03269 -0.00251 + 65 2S 0.02643 -0.02640 -0.01524 0.01890 -0.00071 + 66 3S -0.00027 0.00240 0.00139 0.00015 0.00008 + 67 4PX 0.00219 -0.00335 -0.00272 0.00172 -0.00009 + 68 4PY 0.00127 -0.00272 -0.00021 0.00099 -0.00007 + 69 4PZ 0.00115 0.00228 0.00132 0.00067 0.00006 + 70 5PX 0.00056 0.00250 0.00120 0.00040 0.00006 + 71 5PY 0.00033 0.00120 0.00112 0.00023 0.00003 + 72 5PZ -0.00127 -0.00540 -0.00312 -0.00102 -0.00013 + 73 5 H 1S 0.04387 0.09471 -0.05468 0.03269 0.00251 + 74 2S 0.02643 0.02640 -0.01524 0.01890 0.00071 + 75 3S -0.00027 -0.00240 0.00139 0.00015 -0.00008 + 76 4PX -0.00219 -0.00335 0.00272 -0.00172 -0.00009 + 77 4PY 0.00127 0.00272 -0.00021 0.00099 0.00007 + 78 4PZ 0.00115 -0.00228 0.00132 0.00067 -0.00006 + 79 5PX -0.00056 0.00250 -0.00120 -0.00040 0.00006 + 80 5PY 0.00033 -0.00120 0.00112 0.00023 -0.00003 + 81 5PZ -0.00127 0.00540 -0.00312 -0.00102 0.00013 + 82 6 H 1S 0.01899 0.00000 0.02642 0.00851 0.00000 + 83 2S 0.01645 0.00000 0.00438 0.00939 0.00000 + 84 3S -0.00291 0.00000 0.00156 -0.00227 0.00000 + 85 4PX 0.00000 -0.00026 0.00000 0.00000 0.00000 + 86 4PY 0.00039 0.00000 0.00107 -0.00008 0.00000 + 87 4PZ -0.00175 0.00000 0.00078 -0.00125 0.00000 + 88 5PX 0.00000 0.00168 0.00000 0.00000 0.00005 + 89 5PY 0.00032 0.00000 -0.00246 0.00022 0.00000 + 90 5PZ 0.00036 0.00000 -0.00337 0.00008 0.00000 + 91 7 H 1S 0.01899 0.02288 -0.01321 0.00851 0.00007 + 92 2S 0.01645 0.00379 -0.00219 0.00939 -0.00005 + 93 3S -0.00291 0.00135 -0.00078 -0.00227 0.00005 + 94 4PX 0.00034 0.00074 -0.00058 -0.00007 0.00000 + 95 4PY -0.00020 -0.00058 0.00007 0.00004 0.00000 + 96 4PZ -0.00175 0.00067 -0.00039 -0.00125 0.00001 + 97 5PX 0.00028 -0.00142 0.00179 0.00019 -0.00002 + 98 5PY -0.00016 0.00179 0.00065 -0.00011 0.00004 + 99 5PZ 0.00036 -0.00292 0.00168 0.00008 -0.00005 + 100 8 H 1S 0.01899 -0.02288 -0.01321 0.00851 -0.00007 + 101 2S 0.01645 -0.00379 -0.00219 0.00939 0.00005 + 102 3S -0.00291 -0.00135 -0.00078 -0.00227 -0.00005 + 103 4PX -0.00034 0.00074 0.00058 0.00007 0.00000 + 104 4PY -0.00020 0.00058 0.00007 0.00004 0.00000 + 105 4PZ -0.00175 -0.00067 -0.00039 -0.00125 -0.00001 + 106 5PX -0.00028 -0.00142 -0.00179 -0.00019 -0.00002 + 107 5PY -0.00016 -0.00179 0.00065 -0.00011 -0.00004 + 108 5PZ 0.00036 0.00292 0.00168 0.00008 0.00005 + 16 17 18 19 20 + 16 9PY 0.00006 + 17 9PZ 0.00000 0.00005 + 18 10D 0 0.00000 0.00047 0.00719 + 19 10D+1 0.00000 0.00000 0.00000 0.00300 + 20 10D-1 0.00042 0.00000 0.00000 0.00000 0.00300 + 21 10D+2 -0.00063 0.00000 0.00000 0.00000 -0.00418 + 22 10D-2 0.00000 0.00000 0.00000 -0.00418 0.00000 + 23 11D 0 0.00000 0.00010 0.00203 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00118 0.00000 + 25 11D-1 -0.00011 0.00000 0.00000 0.00000 -0.00118 + 26 11D+2 -0.00043 0.00000 0.00000 0.00000 -0.00269 + 27 11D-2 0.00000 0.00000 0.00000 -0.00269 0.00000 + 28 2 Si 1S 0.00000 0.00061 0.00241 0.00000 0.00000 + 29 2S 0.00000 -0.00281 -0.00979 0.00000 0.00000 + 30 3S 0.00000 0.00074 0.01803 0.00000 0.00000 + 31 4S 0.00000 0.00082 0.01238 0.00000 0.00000 + 32 5S 0.00000 -0.00023 -0.00515 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00274 0.00000 + 34 6PY 0.00030 0.00000 0.00000 0.00000 0.00274 + 35 6PZ 0.00000 -0.00101 -0.01108 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00527 0.00000 + 37 7PY 0.00006 0.00000 0.00000 0.00000 -0.00527 + 38 7PZ 0.00000 0.00180 0.02439 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00836 0.00000 + 40 8PY -0.00051 0.00000 0.00000 0.00000 -0.00836 + 41 8PZ 0.00000 0.00130 0.01530 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00013 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00013 + 44 9PZ 0.00000 -0.00001 -0.00042 0.00000 0.00000 + 45 10D 0 0.00000 0.00042 0.00553 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00175 0.00000 + 47 10D-1 0.00013 0.00000 0.00000 0.00000 0.00175 + 48 10D+2 -0.00004 0.00000 0.00000 0.00000 -0.00158 + 49 10D-2 0.00000 0.00000 0.00000 -0.00158 0.00000 + 50 11D 0 0.00000 0.00015 0.00147 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00160 0.00000 + 52 11D-1 -0.00021 0.00000 0.00000 0.00000 -0.00160 + 53 11D+2 0.00005 0.00000 0.00000 0.00000 -0.00059 + 54 11D-2 0.00000 0.00000 0.00000 -0.00059 0.00000 + 55 3 H 1S 0.00289 -0.00062 -0.01044 0.00000 0.01910 + 56 2S 0.00081 -0.00042 -0.00633 0.00000 0.00526 + 57 3S -0.00009 -0.00001 0.00000 0.00000 -0.00044 + 58 4PX 0.00000 0.00000 0.00000 0.00024 0.00000 + 59 4PY -0.00013 0.00003 0.00059 0.00000 -0.00086 + 60 4PZ -0.00007 -0.00002 -0.00028 0.00000 -0.00046 + 61 5PX 0.00000 0.00000 0.00000 0.00004 0.00000 + 62 5PY 0.00008 0.00002 0.00017 0.00000 0.00059 + 63 5PZ 0.00015 0.00002 0.00037 0.00000 0.00113 + 64 4 H 1S -0.00145 -0.00062 -0.01044 -0.01654 -0.00955 + 65 2S -0.00041 -0.00042 -0.00633 -0.00456 -0.00263 + 66 3S 0.00004 -0.00001 0.00000 0.00038 0.00022 + 67 4PX -0.00007 -0.00003 -0.00052 -0.00058 -0.00047 + 68 4PY -0.00001 -0.00002 -0.00030 -0.00047 -0.00004 + 69 4PZ 0.00003 -0.00002 -0.00028 0.00040 0.00023 + 70 5PX 0.00003 -0.00002 -0.00015 0.00045 0.00024 + 71 5PY 0.00004 -0.00001 -0.00009 0.00024 0.00018 + 72 5PZ -0.00008 0.00002 0.00037 -0.00098 -0.00056 + 73 5 H 1S -0.00145 -0.00062 -0.01044 0.01654 -0.00955 + 74 2S -0.00041 -0.00042 -0.00633 0.00456 -0.00263 + 75 3S 0.00004 -0.00001 0.00000 -0.00038 0.00022 + 76 4PX 0.00007 0.00003 0.00052 -0.00058 0.00047 + 77 4PY -0.00001 -0.00002 -0.00030 0.00047 -0.00004 + 78 4PZ 0.00003 -0.00002 -0.00028 -0.00040 0.00023 + 79 5PX -0.00003 0.00002 0.00015 0.00045 -0.00024 + 80 5PY 0.00004 -0.00001 -0.00009 -0.00024 0.00018 + 81 5PZ -0.00008 0.00002 0.00037 0.00098 -0.00056 + 82 6 H 1S 0.00009 -0.00035 -0.00194 0.00000 0.00666 + 83 2S -0.00006 -0.00027 -0.00291 0.00000 0.00135 + 84 3S 0.00006 0.00005 0.00091 0.00000 0.00021 + 85 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000 + 86 4PY 0.00000 -0.00001 0.00013 0.00000 0.00028 + 87 4PZ 0.00001 0.00003 0.00049 0.00000 0.00018 + 88 5PX 0.00000 0.00000 0.00000 0.00028 0.00000 + 89 5PY -0.00005 0.00000 -0.00005 0.00000 -0.00048 + 90 5PZ -0.00006 -0.00001 -0.00005 0.00000 -0.00070 + 91 7 H 1S -0.00004 -0.00035 -0.00194 0.00576 -0.00333 + 92 2S 0.00003 -0.00027 -0.00291 0.00117 -0.00067 + 93 3S -0.00003 0.00005 0.00091 0.00018 -0.00010 + 94 4PX 0.00000 -0.00001 0.00012 0.00019 -0.00015 + 95 4PY 0.00000 0.00000 -0.00007 -0.00015 0.00002 + 96 4PZ 0.00000 0.00003 0.00049 0.00016 -0.00009 + 97 5PX 0.00004 0.00000 -0.00005 -0.00029 0.00033 + 98 5PY 0.00002 0.00000 0.00003 0.00033 0.00009 + 99 5PZ 0.00003 -0.00001 -0.00005 -0.00060 0.00035 + 100 8 H 1S -0.00004 -0.00035 -0.00194 -0.00576 -0.00333 + 101 2S 0.00003 -0.00027 -0.00291 -0.00117 -0.00067 + 102 3S -0.00003 0.00005 0.00091 -0.00018 -0.00010 + 103 4PX 0.00000 0.00001 -0.00012 0.00019 0.00015 + 104 4PY 0.00000 0.00000 -0.00007 0.00015 0.00002 + 105 4PZ 0.00000 0.00003 0.00049 -0.00016 -0.00009 + 106 5PX -0.00004 0.00000 0.00005 -0.00029 -0.00033 + 107 5PY 0.00002 0.00000 0.00003 -0.00033 0.00009 + 108 5PZ 0.00003 -0.00001 -0.00005 0.00060 0.00035 + 21 22 23 24 25 + 21 10D+2 0.00621 + 22 10D-2 0.00000 0.00621 + 23 11D 0 0.00000 0.00000 0.00066 + 24 11D+1 0.00000 0.00124 0.00000 0.00089 + 25 11D-1 0.00124 0.00000 0.00000 0.00000 0.00089 + 26 11D+2 0.00418 0.00000 0.00000 0.00000 0.00060 + 27 11D-2 0.00000 0.00418 0.00000 0.00060 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00071 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00391 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00432 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00247 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00143 0.00000 0.00000 + 33 6PX 0.00000 -0.00058 0.00000 -0.00524 0.00000 + 34 6PY -0.00058 0.00000 0.00000 0.00000 -0.00524 + 35 6PZ 0.00000 0.00000 -0.00176 0.00000 0.00000 + 36 7PX 0.00000 0.00115 0.00000 0.00860 0.00000 + 37 7PY 0.00115 0.00000 0.00000 0.00000 0.00860 + 38 7PZ 0.00000 0.00000 0.00678 0.00000 0.00000 + 39 8PX 0.00000 0.00651 0.00000 0.00874 0.00000 + 40 8PY 0.00651 0.00000 0.00000 0.00000 0.00874 + 41 8PZ 0.00000 0.00000 0.00393 0.00000 0.00000 + 42 9PX 0.00000 0.00004 0.00000 0.00021 0.00000 + 43 9PY 0.00004 0.00000 0.00000 0.00000 0.00021 + 44 9PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00147 0.00000 0.00000 + 46 10D+1 0.00000 -0.00158 0.00000 -0.00160 0.00000 + 47 10D-1 -0.00158 0.00000 0.00000 0.00000 -0.00160 + 48 10D+2 0.00078 0.00000 0.00000 0.00000 0.00213 + 49 10D-2 0.00000 0.00078 0.00000 0.00213 0.00000 + 50 11D 0 0.00000 0.00000 0.00035 0.00000 0.00000 + 51 11D+1 0.00000 0.00213 0.00000 0.00074 0.00000 + 52 11D-1 0.00213 0.00000 0.00000 0.00000 0.00074 + 53 11D+2 -0.00020 0.00000 0.00000 0.00000 0.00132 + 54 11D-2 0.00000 -0.00020 0.00000 0.00132 0.00000 + 55 3 H 1S -0.02862 0.00000 -0.00381 0.00000 -0.00541 + 56 2S -0.00810 0.00000 -0.00207 0.00000 -0.00128 + 57 3S 0.00082 0.00000 -0.00005 0.00000 -0.00005 + 58 4PX 0.00000 -0.00036 0.00000 -0.00006 0.00000 + 59 4PY 0.00129 0.00000 0.00025 0.00000 0.00023 + 60 4PZ 0.00068 0.00000 -0.00005 0.00000 0.00014 + 61 5PX 0.00000 -0.00019 0.00000 0.00012 0.00000 + 62 5PY -0.00076 0.00000 0.00004 0.00000 -0.00029 + 63 5PZ -0.00156 0.00000 0.00011 0.00000 -0.00046 + 64 4 H 1S 0.01431 0.02478 -0.00381 0.00468 0.00270 + 65 2S 0.00405 0.00702 -0.00207 0.00111 0.00064 + 66 3S -0.00041 -0.00071 -0.00005 0.00004 0.00002 + 67 4PX 0.00072 0.00088 -0.00021 0.00016 0.00013 + 68 4PY 0.00005 0.00072 -0.00012 0.00013 0.00001 + 69 4PZ -0.00034 -0.00059 -0.00005 -0.00012 -0.00007 + 70 5PX -0.00025 -0.00062 -0.00004 -0.00018 -0.00018 + 71 5PY -0.00033 -0.00025 -0.00002 -0.00018 0.00002 + 72 5PZ 0.00078 0.00135 0.00011 0.00040 0.00023 + 73 5 H 1S 0.01431 -0.02478 -0.00381 -0.00468 0.00270 + 74 2S 0.00405 -0.00702 -0.00207 -0.00111 0.00064 + 75 3S -0.00041 0.00071 -0.00005 -0.00004 0.00002 + 76 4PX -0.00072 0.00088 0.00021 0.00016 -0.00013 + 77 4PY 0.00005 -0.00072 -0.00012 -0.00013 0.00001 + 78 4PZ -0.00034 0.00059 -0.00005 0.00012 -0.00007 + 79 5PX 0.00025 -0.00062 0.00004 -0.00018 0.00018 + 80 5PY -0.00033 0.00025 -0.00002 0.00018 0.00002 + 81 5PZ 0.00078 -0.00135 0.00011 -0.00040 0.00023 + 82 6 H 1S -0.00263 0.00000 -0.00096 0.00000 -0.00965 + 83 2S 0.00008 0.00000 -0.00099 0.00000 -0.00261 + 84 3S -0.00054 0.00000 0.00021 0.00000 0.00018 + 85 4PX 0.00000 0.00001 0.00000 0.00012 0.00000 + 86 4PY -0.00009 0.00000 -0.00001 0.00000 -0.00043 + 87 4PZ -0.00010 0.00000 0.00012 0.00000 -0.00024 + 88 5PX 0.00000 -0.00048 0.00000 -0.00002 0.00000 + 89 5PY 0.00054 0.00000 -0.00003 0.00000 0.00033 + 90 5PZ 0.00066 0.00000 0.00001 0.00000 0.00061 + 91 7 H 1S 0.00131 -0.00228 -0.00096 -0.00836 0.00482 + 92 2S -0.00004 0.00007 -0.00099 -0.00226 0.00130 + 93 3S 0.00027 -0.00047 0.00021 0.00015 -0.00009 + 94 4PX 0.00004 -0.00006 -0.00001 -0.00029 0.00024 + 95 4PY -0.00001 0.00004 0.00000 0.00024 -0.00002 + 96 4PZ 0.00005 -0.00009 0.00012 -0.00020 0.00012 + 97 5PX -0.00044 0.00028 -0.00002 0.00024 -0.00015 + 98 5PY -0.00022 -0.00044 0.00001 -0.00015 0.00007 + 99 5PZ -0.00033 0.00057 0.00001 0.00052 -0.00030 + 100 8 H 1S 0.00131 0.00228 -0.00096 0.00836 0.00482 + 101 2S -0.00004 -0.00007 -0.00099 0.00226 0.00130 + 102 3S 0.00027 0.00047 0.00021 -0.00015 -0.00009 + 103 4PX -0.00004 -0.00006 0.00001 -0.00029 -0.00024 + 104 4PY -0.00001 -0.00004 0.00000 -0.00024 -0.00002 + 105 4PZ 0.00005 0.00009 0.00012 0.00020 0.00012 + 106 5PX 0.00044 0.00028 0.00002 0.00024 0.00015 + 107 5PY -0.00022 0.00044 0.00001 0.00015 0.00007 + 108 5PZ -0.00033 -0.00057 0.00001 -0.00052 -0.00030 + 26 27 28 29 30 + 26 11D+2 0.00291 + 27 11D-2 0.00000 0.00291 + 28 2 Si 1S 0.00000 0.00000 1.07480 + 29 2S 0.00000 0.00000 -0.28933 1.12135 + 30 3S 0.00000 0.00000 0.01334 -0.05156 0.17189 + 31 4S 0.00000 0.00000 0.02044 -0.08971 0.09016 + 32 5S 0.00000 0.00000 -0.00733 0.03041 -0.03542 + 33 6PX 0.00000 0.00164 0.00000 0.00000 0.00000 + 34 6PY 0.00164 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00021 0.00148 -0.00101 + 36 7PX 0.00000 -0.00229 0.00000 0.00000 0.00000 + 37 7PY -0.00229 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00100 -0.00490 0.00832 + 39 8PX 0.00000 0.00166 0.00000 0.00000 0.00000 + 40 8PY 0.00166 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00473 -0.02324 -0.00264 + 42 9PX 0.00000 -0.00005 0.00000 0.00000 0.00000 + 43 9PY -0.00005 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00082 -0.00381 -0.00050 + 45 10D 0 0.00000 0.00000 0.00047 -0.00239 0.00199 + 46 10D+1 0.00000 -0.00059 0.00000 0.00000 0.00000 + 47 10D-1 -0.00059 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 -0.00020 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 -0.00020 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00100 -0.00488 -0.00152 + 51 11D+1 0.00000 0.00132 0.00000 0.00000 0.00000 + 52 11D-1 0.00132 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 -0.00063 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 -0.00063 0.00000 0.00000 0.00000 + 55 3 H 1S -0.01939 0.00000 -0.00134 0.00508 -0.01211 + 56 2S -0.00559 0.00000 -0.00181 0.00781 -0.00908 + 57 3S 0.00063 0.00000 -0.00010 0.00026 -0.00146 + 58 4PX 0.00000 -0.00025 0.00000 0.00000 0.00000 + 59 4PY 0.00088 0.00000 0.00002 -0.00004 0.00033 + 60 4PZ 0.00046 0.00000 -0.00015 0.00064 -0.00093 + 61 5PX 0.00000 -0.00019 0.00000 0.00000 0.00000 + 62 5PY -0.00046 0.00000 0.00026 -0.00123 0.00042 + 63 5PZ -0.00099 0.00000 0.00022 -0.00076 0.00228 + 64 4 H 1S 0.00970 0.01680 -0.00134 0.00508 -0.01211 + 65 2S 0.00280 0.00484 -0.00181 0.00781 -0.00908 + 66 3S -0.00031 -0.00054 -0.00010 0.00026 -0.00146 + 67 4PX 0.00049 0.00060 -0.00002 0.00003 -0.00028 + 68 4PY 0.00003 0.00049 -0.00001 0.00002 -0.00016 + 69 4PZ -0.00023 -0.00040 -0.00015 0.00064 -0.00093 + 70 5PX -0.00012 -0.00039 -0.00023 0.00106 -0.00036 + 71 5PY -0.00025 -0.00012 -0.00013 0.00061 -0.00021 + 72 5PZ 0.00050 0.00086 0.00022 -0.00076 0.00228 + 73 5 H 1S 0.00970 -0.01680 -0.00134 0.00508 -0.01211 + 74 2S 0.00280 -0.00484 -0.00181 0.00781 -0.00908 + 75 3S -0.00031 0.00054 -0.00010 0.00026 -0.00146 + 76 4PX -0.00049 0.00060 0.00002 -0.00003 0.00028 + 77 4PY 0.00003 -0.00049 -0.00001 0.00002 -0.00016 + 78 4PZ -0.00023 0.00040 -0.00015 0.00064 -0.00093 + 79 5PX 0.00012 -0.00039 0.00023 -0.00106 0.00036 + 80 5PY -0.00025 0.00012 -0.00013 0.00061 -0.00021 + 81 5PZ 0.00050 -0.00086 0.00022 -0.00076 0.00228 + 82 6 H 1S 0.00158 0.00000 0.00949 -0.03827 0.06991 + 83 2S 0.00102 0.00000 0.00406 -0.01613 0.02377 + 84 3S -0.00046 0.00000 0.00220 -0.00946 0.00720 + 85 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 86 4PY 0.00009 0.00000 0.00093 -0.00394 0.00669 + 87 4PZ 0.00001 0.00000 0.00041 -0.00174 0.00292 + 88 5PX 0.00000 -0.00035 0.00000 0.00000 0.00000 + 89 5PY 0.00028 0.00000 0.00055 -0.00219 0.00065 + 90 5PZ 0.00027 0.00000 0.00000 0.00022 0.00080 + 91 7 H 1S -0.00079 0.00137 0.00949 -0.03827 0.06991 + 92 2S -0.00051 0.00088 0.00406 -0.01613 0.02377 + 93 3S 0.00023 -0.00040 0.00220 -0.00946 0.00720 + 94 4PX -0.00005 0.00006 0.00080 -0.00341 0.00579 + 95 4PY 0.00000 -0.00005 -0.00046 0.00197 -0.00334 + 96 4PZ -0.00001 0.00001 0.00041 -0.00174 0.00292 + 97 5PX -0.00027 0.00012 0.00048 -0.00190 0.00057 + 98 5PY -0.00019 -0.00027 -0.00028 0.00110 -0.00033 + 99 5PZ -0.00013 0.00023 0.00000 0.00022 0.00080 + 100 8 H 1S -0.00079 -0.00137 0.00949 -0.03827 0.06991 + 101 2S -0.00051 -0.00088 0.00406 -0.01613 0.02377 + 102 3S 0.00023 0.00040 0.00220 -0.00946 0.00720 + 103 4PX 0.00005 0.00006 -0.00080 0.00341 -0.00579 + 104 4PY 0.00000 0.00005 -0.00046 0.00197 -0.00334 + 105 4PZ -0.00001 -0.00001 0.00041 -0.00174 0.00292 + 106 5PX 0.00027 0.00012 -0.00048 0.00190 -0.00057 + 107 5PY -0.00019 0.00027 -0.00028 0.00110 -0.00033 + 108 5PZ -0.00013 -0.00023 0.00000 0.00022 0.00080 + 31 32 33 34 35 + 31 4S 0.05518 + 32 5S -0.01851 0.00934 + 33 6PX 0.00000 0.00000 1.01377 + 34 6PY 0.00000 0.00000 0.00000 1.01377 + 35 6PZ -0.02848 -0.00418 0.00000 0.00000 1.01434 + 36 7PX 0.00000 0.00000 -0.03226 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.03226 0.00000 + 38 7PZ 0.02223 -0.00360 0.00000 0.00000 -0.03525 + 39 8PX 0.00000 0.00000 -0.04571 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.04571 0.00000 + 41 8PZ 0.01331 -0.00004 0.00000 0.00000 -0.04270 + 42 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00007 0.00000 + 44 9PZ -0.00029 0.00009 0.00000 0.00000 0.00110 + 45 10D 0 0.00588 -0.00039 0.00000 0.00000 -0.01245 + 46 10D+1 0.00000 0.00000 0.00790 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00790 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 -0.01198 0.00000 + 49 10D-2 0.00000 0.00000 -0.01198 0.00000 0.00000 + 50 11D 0 0.00091 0.00022 0.00000 0.00000 -0.00472 + 51 11D+1 0.00000 0.00000 -0.00460 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00460 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 -0.00857 0.00000 + 54 11D-2 0.00000 0.00000 -0.00857 0.00000 0.00000 + 55 3 H 1S -0.00269 0.01069 0.00000 0.00035 0.00796 + 56 2S -0.00495 0.00537 0.00000 -0.00183 0.00974 + 57 3S 0.00014 0.00082 0.00000 0.00080 -0.00274 + 58 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 59 4PY -0.00034 -0.00075 0.00000 0.00007 -0.00013 + 60 4PZ -0.00093 0.00002 0.00000 -0.00014 0.00083 + 61 5PX 0.00000 0.00000 -0.00133 0.00000 0.00000 + 62 5PY 0.00031 -0.00020 0.00000 0.00118 -0.00092 + 63 5PZ 0.00116 -0.00060 0.00000 0.00136 -0.00072 + 64 4 H 1S -0.00269 0.01069 -0.00030 -0.00017 0.00796 + 65 2S -0.00495 0.00537 0.00158 0.00091 0.00974 + 66 3S 0.00014 0.00082 -0.00069 -0.00040 -0.00274 + 67 4PX 0.00029 0.00065 0.00004 0.00004 0.00012 + 68 4PY 0.00017 0.00038 0.00004 -0.00001 0.00007 + 69 4PZ -0.00093 0.00002 0.00012 0.00007 0.00083 + 70 5PX -0.00026 0.00017 0.00055 0.00109 0.00079 + 71 5PY -0.00015 0.00010 0.00109 -0.00070 0.00046 + 72 5PZ 0.00116 -0.00060 -0.00118 -0.00068 -0.00072 + 73 5 H 1S -0.00269 0.01069 0.00030 -0.00017 0.00796 + 74 2S -0.00495 0.00537 -0.00158 0.00091 0.00974 + 75 3S 0.00014 0.00082 0.00069 -0.00040 -0.00274 + 76 4PX -0.00029 -0.00065 0.00004 -0.00004 -0.00012 + 77 4PY 0.00017 0.00038 -0.00004 -0.00001 0.00007 + 78 4PZ -0.00093 0.00002 -0.00012 0.00007 0.00083 + 79 5PX 0.00026 -0.00017 0.00055 -0.00109 -0.00079 + 80 5PY -0.00015 0.00010 -0.00109 -0.00070 0.00046 + 81 5PZ 0.00116 -0.00060 0.00118 -0.00068 -0.00072 + 82 6 H 1S 0.03082 -0.01377 0.00000 0.05617 0.02049 + 83 2S 0.00885 -0.00454 0.00000 0.02419 0.01831 + 84 3S 0.00398 -0.00184 0.00000 0.00073 0.00093 + 85 4PX 0.00000 0.00000 -0.00067 0.00000 0.00000 + 86 4PY 0.00323 -0.00134 0.00000 0.00176 0.00095 + 87 4PZ 0.00175 -0.00061 0.00000 0.00110 -0.00058 + 88 5PX 0.00000 0.00000 -0.00131 0.00000 0.00000 + 89 5PY 0.00029 -0.00018 0.00000 0.00253 0.00277 + 90 5PZ 0.00002 -0.00032 0.00000 -0.00218 0.00169 + 91 7 H 1S 0.03082 -0.01377 0.04864 -0.02808 0.02049 + 92 2S 0.00885 -0.00454 0.02095 -0.01210 0.01831 + 93 3S 0.00398 -0.00184 0.00064 -0.00037 0.00093 + 94 4PX 0.00279 -0.00116 0.00115 -0.00105 0.00082 + 95 4PY -0.00161 0.00067 -0.00105 -0.00006 -0.00048 + 96 4PZ 0.00175 -0.00061 0.00095 -0.00055 -0.00058 + 97 5PX 0.00025 -0.00015 0.00157 -0.00166 0.00240 + 98 5PY -0.00015 0.00009 -0.00166 -0.00035 -0.00139 + 99 5PZ 0.00002 -0.00032 -0.00188 0.00109 0.00169 + 100 8 H 1S 0.03082 -0.01377 -0.04864 -0.02808 0.02049 + 101 2S 0.00885 -0.00454 -0.02095 -0.01210 0.01831 + 102 3S 0.00398 -0.00184 -0.00064 -0.00037 0.00093 + 103 4PX -0.00279 0.00116 0.00115 0.00105 -0.00082 + 104 4PY -0.00161 0.00067 0.00105 -0.00006 -0.00048 + 105 4PZ 0.00175 -0.00061 -0.00095 -0.00055 -0.00058 + 106 5PX -0.00025 0.00015 0.00157 0.00166 -0.00240 + 107 5PY -0.00015 0.00009 0.00166 -0.00035 -0.00139 + 108 5PZ 0.00002 -0.00032 0.00188 0.00109 0.00169 + 36 37 38 39 40 + 36 7PX 0.11139 + 37 7PY 0.00000 0.11139 + 38 7PZ 0.00000 0.00000 0.12210 + 39 8PX 0.09930 0.00000 0.00000 0.09365 + 40 8PY 0.00000 0.09930 0.00000 0.00000 0.09365 + 41 8PZ 0.00000 0.00000 0.08224 0.00000 0.00000 + 42 9PX 0.00268 0.00000 0.00000 0.00239 0.00000 + 43 9PY 0.00000 0.00268 0.00000 0.00000 0.00239 + 44 9PZ 0.00000 0.00000 -0.00196 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.02927 0.00000 0.00000 + 46 10D+1 -0.01725 0.00000 0.00000 -0.01667 0.00000 + 47 10D-1 0.00000 -0.01725 0.00000 0.00000 -0.01667 + 48 10D+2 0.00000 0.02618 0.00000 0.00000 0.02386 + 49 10D-2 0.02618 0.00000 0.00000 0.02386 0.00000 + 50 11D 0 0.00000 0.00000 0.00835 0.00000 0.00000 + 51 11D+1 0.00449 0.00000 0.00000 0.00590 0.00000 + 52 11D-1 0.00000 0.00449 0.00000 0.00000 0.00590 + 53 11D+2 0.00000 0.01788 0.00000 0.00000 0.01565 + 54 11D-2 0.01788 0.00000 0.00000 0.01565 0.00000 + 55 3 H 1S 0.00000 -0.00126 -0.01899 0.00000 -0.02642 + 56 2S 0.00000 0.00316 -0.01645 0.00000 -0.00438 + 57 3S 0.00000 -0.00258 0.00291 0.00000 -0.00156 + 58 4PX 0.00007 0.00000 0.00000 -0.00026 0.00000 + 59 4PY 0.00000 -0.00008 0.00039 0.00000 0.00107 + 60 4PZ 0.00000 0.00020 -0.00175 0.00000 0.00078 + 61 5PX 0.00208 0.00000 0.00000 0.00168 0.00000 + 62 5PY 0.00000 -0.00202 0.00032 0.00000 -0.00246 + 63 5PZ 0.00000 -0.00225 0.00036 0.00000 -0.00337 + 64 4 H 1S 0.00109 0.00063 -0.01899 0.02288 0.01321 + 65 2S -0.00274 -0.00158 -0.01645 0.00379 0.00219 + 66 3S 0.00223 0.00129 0.00291 0.00135 0.00078 + 67 4PX -0.00004 -0.00006 -0.00034 0.00074 0.00058 + 68 4PY -0.00006 0.00003 -0.00020 0.00058 0.00007 + 69 4PZ -0.00017 -0.00010 -0.00175 -0.00067 -0.00039 + 70 5PX -0.00099 -0.00178 -0.00028 -0.00142 -0.00179 + 71 5PY -0.00178 0.00106 -0.00016 -0.00179 0.00065 + 72 5PZ 0.00194 0.00112 0.00036 0.00292 0.00168 + 73 5 H 1S -0.00109 0.00063 -0.01899 -0.02288 0.01321 + 74 2S 0.00274 -0.00158 -0.01645 -0.00379 0.00219 + 75 3S -0.00223 0.00129 0.00291 -0.00135 0.00078 + 76 4PX -0.00004 0.00006 0.00034 0.00074 -0.00058 + 77 4PY 0.00006 0.00003 -0.00020 -0.00058 0.00007 + 78 4PZ 0.00017 -0.00010 -0.00175 0.00067 -0.00039 + 79 5PX -0.00099 0.00178 0.00028 -0.00142 0.00179 + 80 5PY 0.00178 0.00106 -0.00016 0.00179 0.00065 + 81 5PZ -0.00194 0.00112 0.00036 -0.00292 0.00168 + 82 6 H 1S 0.00000 -0.12092 -0.04387 0.00000 -0.10936 + 83 2S 0.00000 -0.03437 -0.02643 0.00000 -0.03049 + 84 3S 0.00000 0.00371 0.00027 0.00000 0.00277 + 85 4PX 0.00153 0.00000 0.00000 0.00136 0.00000 + 86 4PY 0.00000 -0.00548 -0.00253 0.00000 -0.00492 + 87 4PZ 0.00000 -0.00288 0.00115 0.00000 -0.00264 + 88 5PX 0.00094 0.00000 0.00000 0.00043 0.00000 + 89 5PY 0.00000 0.00314 -0.00065 0.00000 0.00319 + 90 5PZ 0.00000 0.00641 -0.00127 0.00000 0.00624 + 91 7 H 1S -0.10472 0.06046 -0.04387 -0.09471 0.05468 + 92 2S -0.02976 0.01718 -0.02643 -0.02640 0.01524 + 93 3S 0.00322 -0.00186 0.00027 0.00240 -0.00139 + 94 4PX -0.00373 0.00304 -0.00219 -0.00335 0.00272 + 95 4PY 0.00304 -0.00022 0.00127 0.00272 -0.00021 + 96 4PZ -0.00250 0.00144 0.00115 -0.00228 0.00132 + 97 5PX 0.00259 -0.00095 -0.00056 0.00250 -0.00120 + 98 5PY -0.00095 0.00149 0.00033 -0.00120 0.00112 + 99 5PZ 0.00555 -0.00320 -0.00127 0.00540 -0.00312 + 100 8 H 1S 0.10472 0.06046 -0.04387 0.09471 0.05468 + 101 2S 0.02976 0.01718 -0.02643 0.02640 0.01524 + 102 3S -0.00322 -0.00186 0.00027 -0.00240 -0.00139 + 103 4PX -0.00373 -0.00304 0.00219 -0.00335 -0.00272 + 104 4PY -0.00304 -0.00022 0.00127 -0.00272 -0.00021 + 105 4PZ 0.00250 0.00144 0.00115 0.00228 0.00132 + 106 5PX 0.00259 0.00095 0.00056 0.00250 0.00120 + 107 5PY 0.00095 0.00149 0.00033 0.00120 0.00112 + 108 5PZ -0.00555 -0.00320 -0.00127 -0.00540 -0.00312 + 41 42 43 44 45 + 41 8PZ 0.05744 + 42 9PX 0.00000 0.00006 + 43 9PY 0.00000 0.00000 0.00006 + 44 9PZ -0.00118 0.00000 0.00000 0.00005 + 45 10D 0 0.02005 0.00000 0.00000 -0.00047 0.00719 + 46 10D+1 0.00000 -0.00042 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.00042 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00063 0.00000 0.00000 + 49 10D-2 0.00000 0.00063 0.00000 0.00000 0.00000 + 50 11D 0 0.00603 0.00000 0.00000 -0.00010 0.00203 + 51 11D+1 0.00000 0.00011 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00011 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00043 0.00000 0.00000 + 54 11D-2 0.00000 0.00043 0.00000 0.00000 0.00000 + 55 3 H 1S -0.00851 0.00000 -0.00009 0.00035 -0.00194 + 56 2S -0.00939 0.00000 0.00006 0.00027 -0.00291 + 57 3S 0.00227 0.00000 -0.00006 -0.00005 0.00091 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PY -0.00008 0.00000 0.00000 -0.00001 -0.00013 + 60 4PZ -0.00125 0.00000 0.00001 0.00003 -0.00049 + 61 5PX 0.00000 0.00005 0.00000 0.00000 0.00000 + 62 5PY 0.00022 0.00000 -0.00005 0.00000 0.00005 + 63 5PZ 0.00008 0.00000 -0.00006 -0.00001 0.00005 + 64 4 H 1S -0.00851 0.00007 0.00004 0.00035 -0.00194 + 65 2S -0.00939 -0.00005 -0.00003 0.00027 -0.00291 + 66 3S 0.00227 0.00005 0.00003 -0.00005 0.00091 + 67 4PX 0.00007 0.00000 0.00000 0.00001 0.00012 + 68 4PY 0.00004 0.00000 0.00000 0.00000 0.00007 + 69 4PZ -0.00125 -0.00001 0.00000 0.00003 -0.00049 + 70 5PX -0.00019 -0.00002 -0.00004 0.00000 -0.00005 + 71 5PY -0.00011 -0.00004 0.00002 0.00000 -0.00003 + 72 5PZ 0.00008 0.00005 0.00003 -0.00001 0.00005 + 73 5 H 1S -0.00851 -0.00007 0.00004 0.00035 -0.00194 + 74 2S -0.00939 0.00005 -0.00003 0.00027 -0.00291 + 75 3S 0.00227 -0.00005 0.00003 -0.00005 0.00091 + 76 4PX -0.00007 0.00000 0.00000 -0.00001 -0.00012 + 77 4PY 0.00004 0.00000 0.00000 0.00000 0.00007 + 78 4PZ -0.00125 0.00001 0.00000 0.00003 -0.00049 + 79 5PX 0.00019 -0.00002 0.00004 0.00000 0.00005 + 80 5PY -0.00011 0.00004 0.00002 0.00000 -0.00003 + 81 5PZ 0.00008 -0.00005 0.00003 -0.00001 0.00005 + 82 6 H 1S -0.03269 0.00000 -0.00289 0.00062 -0.01044 + 83 2S -0.01890 0.00000 -0.00081 0.00042 -0.00633 + 84 3S -0.00015 0.00000 0.00009 0.00001 0.00000 + 85 4PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 86 4PY -0.00198 0.00000 -0.00013 0.00003 -0.00059 + 87 4PZ 0.00067 0.00000 -0.00007 -0.00002 0.00028 + 88 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 89 5PY -0.00047 0.00000 0.00008 0.00002 -0.00017 + 90 5PZ -0.00102 0.00000 0.00015 0.00002 -0.00037 + 91 7 H 1S -0.03269 -0.00251 0.00145 0.00062 -0.01044 + 92 2S -0.01890 -0.00071 0.00041 0.00042 -0.00633 + 93 3S -0.00015 0.00008 -0.00004 0.00001 0.00000 + 94 4PX -0.00172 -0.00009 0.00007 0.00003 -0.00052 + 95 4PY 0.00099 0.00007 -0.00001 -0.00002 0.00030 + 96 4PZ 0.00067 -0.00006 0.00003 -0.00002 0.00028 + 97 5PX -0.00040 0.00006 -0.00003 0.00002 -0.00015 + 98 5PY 0.00023 -0.00003 0.00004 -0.00001 0.00009 + 99 5PZ -0.00102 0.00013 -0.00008 0.00002 -0.00037 + 100 8 H 1S -0.03269 0.00251 0.00145 0.00062 -0.01044 + 101 2S -0.01890 0.00071 0.00041 0.00042 -0.00633 + 102 3S -0.00015 -0.00008 -0.00004 0.00001 0.00000 + 103 4PX 0.00172 -0.00009 -0.00007 -0.00003 0.00052 + 104 4PY 0.00099 -0.00007 -0.00001 -0.00002 0.00030 + 105 4PZ 0.00067 0.00006 0.00003 -0.00002 0.00028 + 106 5PX 0.00040 0.00006 0.00003 -0.00002 0.00015 + 107 5PY 0.00023 0.00003 0.00004 -0.00001 0.00009 + 108 5PZ -0.00102 -0.00013 -0.00008 0.00002 -0.00037 + 46 47 48 49 50 + 46 10D+1 0.00300 + 47 10D-1 0.00000 0.00300 + 48 10D+2 0.00000 -0.00418 0.00621 + 49 10D-2 -0.00418 0.00000 0.00000 0.00621 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00066 + 51 11D+1 -0.00118 0.00000 0.00000 0.00124 0.00000 + 52 11D-1 0.00000 -0.00118 0.00124 0.00000 0.00000 + 53 11D+2 0.00000 -0.00269 0.00418 0.00000 0.00000 + 54 11D-2 -0.00269 0.00000 0.00000 0.00418 0.00000 + 55 3 H 1S 0.00000 0.00666 -0.00263 0.00000 -0.00096 + 56 2S 0.00000 0.00135 0.00008 0.00000 -0.00099 + 57 3S 0.00000 0.00021 -0.00054 0.00000 0.00021 + 58 4PX 0.00007 0.00000 0.00000 -0.00001 0.00000 + 59 4PY 0.00000 -0.00028 0.00009 0.00000 0.00001 + 60 4PZ 0.00000 -0.00018 0.00010 0.00000 -0.00012 + 61 5PX -0.00028 0.00000 0.00000 0.00048 0.00000 + 62 5PY 0.00000 0.00048 -0.00054 0.00000 0.00003 + 63 5PZ 0.00000 0.00070 -0.00066 0.00000 -0.00001 + 64 4 H 1S -0.00576 -0.00333 0.00131 0.00228 -0.00096 + 65 2S -0.00117 -0.00067 -0.00004 -0.00007 -0.00099 + 66 3S -0.00018 -0.00010 0.00027 0.00047 0.00021 + 67 4PX -0.00019 -0.00015 0.00004 0.00006 -0.00001 + 68 4PY -0.00015 -0.00002 0.00001 0.00004 0.00000 + 69 4PZ 0.00016 0.00009 -0.00005 -0.00009 -0.00012 + 70 5PX 0.00029 0.00033 -0.00044 -0.00028 -0.00002 + 71 5PY 0.00033 -0.00009 0.00022 -0.00044 -0.00001 + 72 5PZ -0.00060 -0.00035 0.00033 0.00057 -0.00001 + 73 5 H 1S 0.00576 -0.00333 0.00131 -0.00228 -0.00096 + 74 2S 0.00117 -0.00067 -0.00004 0.00007 -0.00099 + 75 3S 0.00018 -0.00010 0.00027 -0.00047 0.00021 + 76 4PX -0.00019 0.00015 -0.00004 0.00006 0.00001 + 77 4PY 0.00015 -0.00002 0.00001 -0.00004 0.00000 + 78 4PZ -0.00016 0.00009 -0.00005 0.00009 -0.00012 + 79 5PX 0.00029 -0.00033 0.00044 -0.00028 0.00002 + 80 5PY -0.00033 -0.00009 0.00022 0.00044 -0.00001 + 81 5PZ 0.00060 -0.00035 0.00033 -0.00057 -0.00001 + 82 6 H 1S 0.00000 0.01910 -0.02862 0.00000 -0.00381 + 83 2S 0.00000 0.00526 -0.00810 0.00000 -0.00207 + 84 3S 0.00000 -0.00044 0.00082 0.00000 -0.00005 + 85 4PX -0.00024 0.00000 0.00000 0.00036 0.00000 + 86 4PY 0.00000 0.00086 -0.00129 0.00000 -0.00025 + 87 4PZ 0.00000 0.00046 -0.00068 0.00000 0.00005 + 88 5PX -0.00004 0.00000 0.00000 0.00019 0.00000 + 89 5PY 0.00000 -0.00059 0.00076 0.00000 -0.00004 + 90 5PZ 0.00000 -0.00113 0.00156 0.00000 -0.00011 + 91 7 H 1S 0.01654 -0.00955 0.01431 -0.02478 -0.00381 + 92 2S 0.00456 -0.00263 0.00405 -0.00702 -0.00207 + 93 3S -0.00038 0.00022 -0.00041 0.00071 -0.00005 + 94 4PX 0.00058 -0.00047 0.00072 -0.00088 -0.00021 + 95 4PY -0.00047 0.00004 -0.00005 0.00072 0.00012 + 96 4PZ 0.00040 -0.00023 0.00034 -0.00059 0.00005 + 97 5PX -0.00045 0.00024 -0.00025 0.00062 -0.00004 + 98 5PY 0.00024 -0.00018 0.00033 -0.00025 0.00002 + 99 5PZ -0.00098 0.00056 -0.00078 0.00135 -0.00011 + 100 8 H 1S -0.01654 -0.00955 0.01431 0.02478 -0.00381 + 101 2S -0.00456 -0.00263 0.00405 0.00702 -0.00207 + 102 3S 0.00038 0.00022 -0.00041 -0.00071 -0.00005 + 103 4PX 0.00058 0.00047 -0.00072 -0.00088 0.00021 + 104 4PY 0.00047 0.00004 -0.00005 -0.00072 0.00012 + 105 4PZ -0.00040 -0.00023 0.00034 0.00059 0.00005 + 106 5PX -0.00045 -0.00024 0.00025 0.00062 0.00004 + 107 5PY -0.00024 -0.00018 0.00033 0.00025 0.00002 + 108 5PZ 0.00098 0.00056 -0.00078 -0.00135 -0.00011 + 51 52 53 54 55 + 51 11D+1 0.00089 + 52 11D-1 0.00000 0.00089 + 53 11D+2 0.00000 0.00060 0.00291 + 54 11D-2 0.00060 0.00000 0.00000 0.00291 + 55 3 H 1S 0.00000 -0.00965 0.00158 0.00000 0.17919 + 56 2S 0.00000 -0.00261 0.00102 0.00000 0.05814 + 57 3S 0.00000 0.00018 -0.00046 0.00000 -0.00082 + 58 4PX -0.00012 0.00000 0.00000 0.00003 0.00000 + 59 4PY 0.00000 0.00043 -0.00009 0.00000 -0.00983 + 60 4PZ 0.00000 0.00024 -0.00001 0.00000 -0.00396 + 61 5PX 0.00002 0.00000 0.00000 0.00035 0.00000 + 62 5PY 0.00000 -0.00033 -0.00028 0.00000 0.00287 + 63 5PZ 0.00000 -0.00061 -0.00027 0.00000 0.00629 + 64 4 H 1S 0.00836 0.00482 -0.00079 -0.00137 -0.01882 + 65 2S 0.00226 0.00130 -0.00051 -0.00088 0.00188 + 66 3S -0.00015 -0.00009 0.00023 0.00040 0.00498 + 67 4PX 0.00029 0.00024 -0.00005 -0.00006 0.00005 + 68 4PY 0.00024 0.00002 0.00000 -0.00005 0.00169 + 69 4PZ -0.00020 -0.00012 0.00001 0.00001 0.00076 + 70 5PX -0.00024 -0.00015 -0.00027 -0.00012 0.00159 + 71 5PY -0.00015 -0.00007 0.00019 -0.00027 0.00186 + 72 5PZ 0.00052 0.00030 0.00013 0.00023 -0.00435 + 73 5 H 1S -0.00836 0.00482 -0.00079 0.00137 -0.01882 + 74 2S -0.00226 0.00130 -0.00051 0.00088 0.00188 + 75 3S 0.00015 -0.00009 0.00023 -0.00040 0.00498 + 76 4PX 0.00029 -0.00024 0.00005 -0.00006 -0.00005 + 77 4PY -0.00024 0.00002 0.00000 0.00005 0.00169 + 78 4PZ 0.00020 -0.00012 0.00001 -0.00001 0.00076 + 79 5PX -0.00024 0.00015 0.00027 -0.00012 -0.00159 + 80 5PY 0.00015 -0.00007 0.00019 0.00027 0.00186 + 81 5PZ -0.00052 0.00030 0.00013 -0.00023 -0.00435 + 82 6 H 1S 0.00000 -0.00541 -0.01939 0.00000 0.01131 + 83 2S 0.00000 -0.00128 -0.00559 0.00000 0.00139 + 84 3S 0.00000 -0.00005 0.00063 0.00000 0.00095 + 85 4PX 0.00006 0.00000 0.00000 0.00025 0.00000 + 86 4PY 0.00000 -0.00023 -0.00088 0.00000 0.00034 + 87 4PZ 0.00000 -0.00014 -0.00046 0.00000 0.00012 + 88 5PX -0.00012 0.00000 0.00000 0.00019 0.00000 + 89 5PY 0.00000 0.00029 0.00046 0.00000 -0.00242 + 90 5PZ 0.00000 0.00046 0.00099 0.00000 -0.00360 + 91 7 H 1S -0.00468 0.00270 0.00970 -0.01680 -0.00024 + 92 2S -0.00111 0.00064 0.00280 -0.00484 0.00387 + 93 3S -0.00004 0.00002 -0.00031 0.00054 -0.00296 + 94 4PX -0.00016 0.00013 0.00049 -0.00060 0.00003 + 95 4PY 0.00013 -0.00001 -0.00003 0.00049 -0.00002 + 96 4PZ -0.00012 0.00007 0.00023 -0.00040 -0.00043 + 97 5PX 0.00018 -0.00018 -0.00012 0.00039 0.00195 + 98 5PY -0.00018 -0.00002 0.00025 -0.00012 0.00111 + 99 5PZ 0.00040 -0.00023 -0.00050 0.00086 0.00059 + 100 8 H 1S 0.00468 0.00270 0.00970 0.01680 -0.00024 + 101 2S 0.00111 0.00064 0.00280 0.00484 0.00387 + 102 3S 0.00004 0.00002 -0.00031 -0.00054 -0.00296 + 103 4PX -0.00016 -0.00013 -0.00049 -0.00060 -0.00003 + 104 4PY -0.00013 -0.00001 -0.00003 -0.00049 -0.00002 + 105 4PZ 0.00012 0.00007 0.00023 0.00040 -0.00043 + 106 5PX 0.00018 0.00018 0.00012 0.00039 -0.00195 + 107 5PY 0.00018 -0.00002 0.00025 0.00012 0.00111 + 108 5PZ -0.00040 -0.00023 -0.00050 -0.00086 0.00059 + 56 57 58 59 60 + 56 2S 0.02059 + 57 3S -0.00009 0.00056 + 58 4PX 0.00000 0.00000 0.00002 + 59 4PY -0.00328 -0.00011 0.00000 0.00060 + 60 4PZ -0.00107 -0.00004 0.00000 0.00023 0.00013 + 61 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 62 5PY 0.00059 -0.00011 0.00000 -0.00011 -0.00008 + 63 5PZ 0.00153 -0.00022 0.00000 -0.00026 -0.00017 + 64 4 H 1S 0.00188 0.00498 -0.00144 -0.00089 0.00076 + 65 2S 0.00433 0.00165 -0.00041 -0.00075 0.00026 + 66 3S 0.00165 0.00029 0.00004 -0.00038 -0.00017 + 67 4PX 0.00044 0.00035 -0.00005 -0.00014 0.00000 + 68 4PY 0.00073 0.00015 -0.00004 -0.00015 -0.00004 + 69 4PZ 0.00026 -0.00017 0.00003 0.00002 0.00002 + 70 5PX 0.00049 0.00004 0.00003 -0.00009 -0.00003 + 71 5PY 0.00062 -0.00005 0.00001 -0.00009 -0.00004 + 72 5PZ -0.00138 0.00002 -0.00008 0.00022 0.00009 + 73 5 H 1S 0.00188 0.00498 0.00144 -0.00089 0.00076 + 74 2S 0.00433 0.00165 0.00041 -0.00075 0.00026 + 75 3S 0.00165 0.00029 -0.00004 -0.00038 -0.00017 + 76 4PX -0.00044 -0.00035 -0.00005 0.00014 0.00000 + 77 4PY 0.00073 0.00015 0.00004 -0.00015 -0.00004 + 78 4PZ 0.00026 -0.00017 -0.00003 0.00002 0.00002 + 79 5PX -0.00049 -0.00004 0.00003 0.00009 0.00003 + 80 5PY 0.00062 -0.00005 -0.00001 -0.00009 -0.00004 + 81 5PZ -0.00138 0.00002 0.00008 0.00022 0.00009 + 82 6 H 1S 0.00139 0.00095 0.00000 -0.00034 -0.00012 + 83 2S 0.00103 -0.00002 0.00000 0.00003 0.00023 + 84 3S -0.00002 -0.00032 0.00000 -0.00001 -0.00007 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY -0.00003 0.00001 0.00000 -0.00001 -0.00001 + 87 4PZ -0.00023 0.00007 0.00000 -0.00001 -0.00005 + 88 5PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 89 5PY -0.00056 -0.00004 0.00000 0.00011 0.00007 + 90 5PZ -0.00084 -0.00018 0.00000 0.00020 0.00012 + 91 7 H 1S 0.00387 -0.00296 0.00001 -0.00004 0.00043 + 92 2S 0.00339 -0.00130 -0.00004 -0.00014 0.00025 + 93 3S -0.00130 -0.00007 0.00003 0.00017 0.00002 + 94 4PX 0.00014 -0.00017 0.00000 -0.00001 0.00001 + 95 4PY -0.00004 0.00006 0.00000 0.00000 0.00000 + 96 4PZ -0.00025 -0.00002 0.00000 0.00001 -0.00003 + 97 5PX 0.00055 -0.00007 -0.00001 -0.00008 -0.00004 + 98 5PY 0.00035 -0.00005 0.00002 -0.00006 -0.00003 + 99 5PZ 0.00006 -0.00008 -0.00003 0.00002 0.00000 + 100 8 H 1S 0.00387 -0.00296 -0.00001 -0.00004 0.00043 + 101 2S 0.00339 -0.00130 0.00004 -0.00014 0.00025 + 102 3S -0.00130 -0.00007 -0.00003 0.00017 0.00002 + 103 4PX -0.00014 0.00017 0.00000 0.00001 -0.00001 + 104 4PY -0.00004 0.00006 0.00000 0.00000 0.00000 + 105 4PZ -0.00025 -0.00002 0.00000 0.00001 -0.00003 + 106 5PX -0.00055 0.00007 -0.00001 0.00008 0.00004 + 107 5PY 0.00035 -0.00005 -0.00002 -0.00006 -0.00003 + 108 5PZ 0.00006 -0.00008 0.00003 0.00002 0.00000 + 61 62 63 64 65 + 61 5PX 0.00005 + 62 5PY 0.00000 0.00016 + 63 5PZ 0.00000 0.00024 0.00047 + 64 4 H 1S -0.00081 -0.00231 -0.00435 0.17919 + 65 2S -0.00029 -0.00074 -0.00138 0.05814 0.02059 + 66 3S 0.00006 -0.00001 0.00002 -0.00082 -0.00009 + 67 4PX -0.00003 -0.00013 -0.00023 0.00851 0.00284 + 68 4PY -0.00002 -0.00003 -0.00004 0.00491 0.00164 + 69 4PZ 0.00002 0.00005 0.00009 -0.00396 -0.00107 + 70 5PX 0.00000 0.00005 0.00008 -0.00249 -0.00051 + 71 5PY -0.00003 0.00001 0.00006 -0.00144 -0.00030 + 72 5PZ -0.00001 -0.00010 -0.00017 0.00629 0.00153 + 73 5 H 1S 0.00081 -0.00231 -0.00435 -0.01882 0.00188 + 74 2S 0.00029 -0.00074 -0.00138 0.00188 0.00433 + 75 3S -0.00006 -0.00001 0.00002 0.00498 0.00165 + 76 4PX -0.00003 0.00013 0.00023 -0.00149 -0.00085 + 77 4PY 0.00002 -0.00003 -0.00004 -0.00080 0.00002 + 78 4PZ -0.00002 0.00005 0.00009 0.00076 0.00026 + 79 5PX 0.00000 -0.00005 -0.00008 -0.00240 -0.00078 + 80 5PY 0.00003 0.00001 0.00006 0.00045 0.00011 + 81 5PZ 0.00001 -0.00010 -0.00017 -0.00435 -0.00138 + 82 6 H 1S 0.00000 0.00242 0.00360 -0.00024 0.00387 + 83 2S 0.00000 0.00056 0.00084 0.00387 0.00339 + 84 3S 0.00000 0.00004 0.00018 -0.00296 -0.00130 + 85 4PX 0.00003 0.00000 0.00000 0.00001 -0.00004 + 86 4PY 0.00000 0.00011 0.00020 0.00004 0.00014 + 87 4PZ 0.00000 0.00007 0.00012 -0.00043 -0.00025 + 88 5PX 0.00004 0.00000 0.00000 -0.00193 -0.00058 + 89 5PY 0.00000 -0.00011 -0.00018 0.00113 0.00031 + 90 5PZ 0.00000 -0.00018 -0.00025 0.00059 0.00006 + 91 7 H 1S -0.00193 -0.00113 -0.00059 -0.00024 0.00387 + 92 2S -0.00058 -0.00031 -0.00006 0.00387 0.00339 + 93 3S 0.00008 0.00004 0.00008 -0.00296 -0.00130 + 94 4PX -0.00007 -0.00005 0.00001 0.00003 0.00010 + 95 4PY 0.00006 0.00000 -0.00003 -0.00001 -0.00011 + 96 4PZ -0.00004 -0.00002 0.00000 -0.00043 -0.00025 + 97 5PX 0.00004 0.00007 0.00013 0.00001 -0.00002 + 98 5PY 0.00000 0.00000 0.00003 -0.00224 -0.00065 + 99 5PZ 0.00009 0.00010 0.00016 0.00059 0.00006 + 100 8 H 1S 0.00193 -0.00113 -0.00059 0.01131 0.00139 + 101 2S 0.00058 -0.00031 -0.00006 0.00139 0.00103 + 102 3S -0.00008 0.00004 0.00008 0.00095 -0.00002 + 103 4PX -0.00007 0.00005 -0.00001 -0.00029 0.00003 + 104 4PY -0.00006 0.00000 -0.00003 -0.00017 0.00002 + 105 4PZ 0.00004 -0.00002 0.00000 0.00012 -0.00023 + 106 5PX 0.00004 -0.00007 -0.00013 0.00210 0.00049 + 107 5PY 0.00000 0.00000 0.00003 0.00121 0.00028 + 108 5PZ -0.00009 0.00010 0.00016 -0.00360 -0.00084 + 66 67 68 69 70 + 66 3S 0.00056 + 67 4PX 0.00010 0.00046 + 68 4PY 0.00006 0.00025 0.00017 + 69 4PZ -0.00004 -0.00020 -0.00012 0.00013 + 70 5PX 0.00009 -0.00008 -0.00005 0.00007 0.00013 + 71 5PY 0.00005 -0.00005 -0.00002 0.00004 0.00005 + 72 5PZ -0.00022 0.00023 0.00013 -0.00017 -0.00021 + 73 5 H 1S 0.00498 0.00149 -0.00080 0.00076 0.00240 + 74 2S 0.00165 0.00085 0.00002 0.00026 0.00078 + 75 3S 0.00029 0.00031 0.00023 -0.00017 -0.00002 + 76 4PX -0.00031 -0.00021 -0.00005 0.00004 -0.00009 + 77 4PY 0.00023 0.00005 0.00000 0.00002 0.00009 + 78 4PZ -0.00017 -0.00004 0.00002 0.00002 -0.00005 + 79 5PX 0.00002 -0.00009 -0.00009 0.00005 0.00002 + 80 5PY 0.00006 0.00001 0.00004 -0.00001 -0.00004 + 81 5PZ 0.00002 -0.00015 -0.00017 0.00009 0.00009 + 82 6 H 1S -0.00296 0.00003 0.00002 0.00043 0.00195 + 83 2S -0.00130 0.00014 0.00004 0.00025 0.00055 + 84 3S -0.00007 -0.00017 -0.00006 0.00002 -0.00007 + 85 4PX 0.00003 0.00000 0.00000 0.00000 -0.00001 + 86 4PY -0.00017 0.00001 0.00000 0.00001 0.00008 + 87 4PZ -0.00002 -0.00001 0.00000 -0.00003 0.00004 + 88 5PX 0.00008 -0.00007 -0.00006 0.00004 0.00004 + 89 5PY -0.00004 0.00005 0.00000 -0.00002 -0.00007 + 90 5PZ -0.00008 -0.00001 -0.00003 0.00000 -0.00013 + 91 7 H 1S -0.00296 0.00003 0.00001 0.00043 0.00001 + 92 2S -0.00130 0.00010 0.00011 0.00025 -0.00002 + 93 3S -0.00007 -0.00014 -0.00011 0.00002 0.00000 + 94 4PX -0.00014 0.00001 0.00001 0.00000 -0.00002 + 95 4PY 0.00011 -0.00001 0.00000 0.00000 -0.00002 + 96 4PZ -0.00002 0.00000 0.00000 -0.00003 0.00000 + 97 5PX 0.00000 -0.00002 0.00002 0.00000 -0.00002 + 98 5PY 0.00008 -0.00008 -0.00005 0.00005 0.00003 + 99 5PZ -0.00008 -0.00003 0.00001 0.00000 -0.00004 + 100 8 H 1S 0.00095 0.00029 0.00017 -0.00012 -0.00210 + 101 2S -0.00002 -0.00003 -0.00002 0.00023 -0.00049 + 102 3S -0.00032 0.00001 0.00000 -0.00007 -0.00004 + 103 4PX -0.00001 -0.00001 -0.00001 0.00001 0.00009 + 104 4PY 0.00000 -0.00001 0.00000 0.00001 0.00004 + 105 4PZ 0.00007 0.00001 0.00001 -0.00005 -0.00006 + 106 5PX 0.00004 0.00009 0.00004 -0.00006 -0.00008 + 107 5PY 0.00002 0.00004 0.00005 -0.00004 -0.00006 + 108 5PZ -0.00018 -0.00017 -0.00010 0.00012 0.00016 + 71 72 73 74 75 + 71 5PY 0.00008 + 72 5PZ -0.00012 0.00047 + 73 5 H 1S 0.00045 -0.00435 0.17919 + 74 2S 0.00011 -0.00138 0.05814 0.02059 + 75 3S 0.00006 0.00002 -0.00082 -0.00009 0.00056 + 76 4PX -0.00001 0.00015 -0.00851 -0.00284 -0.00010 + 77 4PY 0.00004 -0.00017 0.00491 0.00164 0.00006 + 78 4PZ -0.00001 0.00009 -0.00396 -0.00107 -0.00004 + 79 5PX 0.00004 -0.00009 0.00249 0.00051 -0.00009 + 80 5PY -0.00001 0.00004 -0.00144 -0.00030 0.00005 + 81 5PZ 0.00004 -0.00017 0.00629 0.00153 -0.00022 + 82 6 H 1S -0.00111 -0.00059 -0.00024 0.00387 -0.00296 + 83 2S -0.00035 -0.00006 0.00387 0.00339 -0.00130 + 84 3S 0.00005 0.00008 -0.00296 -0.00130 -0.00007 + 85 4PX -0.00002 0.00003 -0.00001 0.00004 -0.00003 + 86 4PY -0.00006 0.00002 0.00004 0.00014 -0.00017 + 87 4PZ -0.00003 0.00000 -0.00043 -0.00025 -0.00002 + 88 5PX 0.00000 -0.00009 0.00193 0.00058 -0.00008 + 89 5PY 0.00000 0.00010 0.00113 0.00031 -0.00004 + 90 5PZ 0.00003 0.00016 0.00059 0.00006 -0.00008 + 91 7 H 1S 0.00224 -0.00059 0.01131 0.00139 0.00095 + 92 2S 0.00065 -0.00006 0.00139 0.00103 -0.00002 + 93 3S -0.00008 0.00008 0.00095 -0.00002 -0.00032 + 94 4PX 0.00008 0.00003 0.00029 -0.00003 0.00001 + 95 4PY -0.00005 0.00001 -0.00017 0.00002 0.00000 + 96 4PZ 0.00005 0.00000 0.00012 -0.00023 0.00007 + 97 5PX -0.00003 0.00004 -0.00210 -0.00049 -0.00004 + 98 5PY 0.00006 -0.00012 0.00121 0.00028 0.00002 + 99 5PZ -0.00012 0.00016 -0.00360 -0.00084 -0.00018 + 100 8 H 1S -0.00121 0.00360 -0.00024 0.00387 -0.00296 + 101 2S -0.00028 0.00084 0.00387 0.00339 -0.00130 + 102 3S -0.00002 0.00018 -0.00296 -0.00130 -0.00007 + 103 4PX 0.00004 -0.00017 -0.00003 -0.00010 0.00014 + 104 4PY 0.00005 -0.00010 -0.00001 -0.00011 0.00011 + 105 4PZ -0.00004 0.00012 -0.00043 -0.00025 -0.00002 + 106 5PX -0.00006 0.00016 -0.00001 0.00002 0.00000 + 107 5PY 0.00000 0.00009 -0.00224 -0.00065 0.00008 + 108 5PZ 0.00009 -0.00025 0.00059 0.00006 -0.00008 + 76 77 78 79 80 + 76 4PX 0.00046 + 77 4PY -0.00025 0.00017 + 78 4PZ 0.00020 -0.00012 0.00013 + 79 5PX -0.00008 0.00005 -0.00007 0.00013 + 80 5PY 0.00005 -0.00002 0.00004 -0.00005 0.00008 + 81 5PZ -0.00023 0.00013 -0.00017 0.00021 -0.00012 + 82 6 H 1S -0.00003 0.00002 0.00043 -0.00195 -0.00111 + 83 2S -0.00014 0.00004 0.00025 -0.00055 -0.00035 + 84 3S 0.00017 -0.00006 0.00002 0.00007 0.00005 + 85 4PX 0.00000 0.00000 0.00000 -0.00001 0.00002 + 86 4PY -0.00001 0.00000 0.00001 -0.00008 -0.00006 + 87 4PZ 0.00001 0.00000 -0.00003 -0.00004 -0.00003 + 88 5PX -0.00007 0.00006 -0.00004 0.00004 0.00000 + 89 5PY -0.00005 0.00000 -0.00002 0.00007 0.00000 + 90 5PZ 0.00001 -0.00003 0.00000 0.00013 0.00003 + 91 7 H 1S -0.00029 0.00017 -0.00012 0.00210 -0.00121 + 92 2S 0.00003 -0.00002 0.00023 0.00049 -0.00028 + 93 3S -0.00001 0.00000 -0.00007 0.00004 -0.00002 + 94 4PX -0.00001 0.00001 -0.00001 0.00009 -0.00004 + 95 4PY 0.00001 0.00000 0.00001 -0.00004 0.00005 + 96 4PZ -0.00001 0.00001 -0.00005 0.00006 -0.00004 + 97 5PX 0.00009 -0.00004 0.00006 -0.00008 0.00006 + 98 5PY -0.00004 0.00005 -0.00004 0.00006 0.00000 + 99 5PZ 0.00017 -0.00010 0.00012 -0.00016 0.00009 + 100 8 H 1S -0.00003 0.00001 0.00043 -0.00001 0.00224 + 101 2S -0.00010 0.00011 0.00025 0.00002 0.00065 + 102 3S 0.00014 -0.00011 0.00002 0.00000 -0.00008 + 103 4PX 0.00001 -0.00001 0.00000 -0.00002 -0.00008 + 104 4PY 0.00001 0.00000 0.00000 0.00002 -0.00005 + 105 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00005 + 106 5PX -0.00002 -0.00002 0.00000 -0.00002 0.00003 + 107 5PY 0.00008 -0.00005 0.00005 -0.00003 0.00006 + 108 5PZ 0.00003 0.00001 0.00000 0.00004 -0.00012 + 81 82 83 84 85 + 81 5PZ 0.00047 + 82 6 H 1S -0.00059 0.17919 + 83 2S -0.00006 0.05814 0.02059 + 84 3S 0.00008 -0.00082 -0.00009 0.00056 + 85 4PX -0.00003 0.00000 0.00000 0.00000 0.00002 + 86 4PY 0.00002 0.00983 0.00328 0.00011 0.00000 + 87 4PZ 0.00000 0.00396 0.00107 0.00004 0.00000 + 88 5PX 0.00009 0.00000 0.00000 0.00000 0.00001 + 89 5PY 0.00010 -0.00287 -0.00059 0.00011 0.00000 + 90 5PZ 0.00016 -0.00629 -0.00153 0.00022 0.00000 + 91 7 H 1S 0.00360 -0.01882 0.00188 0.00498 -0.00144 + 92 2S 0.00084 0.00188 0.00433 0.00165 -0.00041 + 93 3S 0.00018 0.00498 0.00165 0.00029 0.00004 + 94 4PX 0.00017 0.00005 0.00044 0.00035 -0.00005 + 95 4PY -0.00010 -0.00169 -0.00073 -0.00015 0.00004 + 96 4PZ 0.00012 -0.00076 -0.00026 0.00017 -0.00003 + 97 5PX -0.00016 0.00159 0.00049 0.00004 0.00003 + 98 5PY 0.00009 -0.00186 -0.00062 0.00005 -0.00001 + 99 5PZ -0.00025 0.00435 0.00138 -0.00002 0.00008 + 100 8 H 1S -0.00059 -0.01882 0.00188 0.00498 0.00144 + 101 2S -0.00006 0.00188 0.00433 0.00165 0.00041 + 102 3S 0.00008 0.00498 0.00165 0.00029 -0.00004 + 103 4PX -0.00003 -0.00005 -0.00044 -0.00035 -0.00005 + 104 4PY 0.00001 -0.00169 -0.00073 -0.00015 -0.00004 + 105 4PZ 0.00000 -0.00076 -0.00026 0.00017 0.00003 + 106 5PX -0.00004 -0.00159 -0.00049 -0.00004 0.00003 + 107 5PY -0.00012 -0.00186 -0.00062 0.00005 0.00001 + 108 5PZ 0.00016 0.00435 0.00138 -0.00002 -0.00008 + 86 87 88 89 90 + 86 4PY 0.00060 + 87 4PZ 0.00023 0.00013 + 88 5PX 0.00000 0.00000 0.00005 + 89 5PY -0.00011 -0.00008 0.00000 0.00016 + 90 5PZ -0.00026 -0.00017 0.00000 0.00024 0.00047 + 91 7 H 1S 0.00089 -0.00076 -0.00081 0.00231 0.00435 + 92 2S 0.00075 -0.00026 -0.00029 0.00074 0.00138 + 93 3S 0.00038 0.00017 0.00006 0.00001 -0.00002 + 94 4PX 0.00014 0.00000 -0.00003 0.00013 0.00023 + 95 4PY -0.00015 -0.00004 0.00002 -0.00003 -0.00004 + 96 4PZ 0.00002 0.00002 -0.00002 0.00005 0.00009 + 97 5PX 0.00009 0.00003 0.00000 -0.00005 -0.00008 + 98 5PY -0.00009 -0.00004 0.00003 0.00001 0.00006 + 99 5PZ 0.00022 0.00009 0.00001 -0.00010 -0.00017 + 100 8 H 1S 0.00089 -0.00076 0.00081 0.00231 0.00435 + 101 2S 0.00075 -0.00026 0.00029 0.00074 0.00138 + 102 3S 0.00038 0.00017 -0.00006 0.00001 -0.00002 + 103 4PX -0.00014 0.00000 -0.00003 -0.00013 -0.00023 + 104 4PY -0.00015 -0.00004 -0.00002 -0.00003 -0.00004 + 105 4PZ 0.00002 0.00002 0.00002 0.00005 0.00009 + 106 5PX -0.00009 -0.00003 0.00000 0.00005 0.00008 + 107 5PY -0.00009 -0.00004 -0.00003 0.00001 0.00006 + 108 5PZ 0.00022 0.00009 -0.00001 -0.00010 -0.00017 + 91 92 93 94 95 + 91 7 H 1S 0.17919 + 92 2S 0.05814 0.02059 + 93 3S -0.00082 -0.00009 0.00056 + 94 4PX 0.00851 0.00284 0.00010 0.00046 + 95 4PY -0.00491 -0.00164 -0.00006 -0.00025 0.00017 + 96 4PZ 0.00396 0.00107 0.00004 0.00020 -0.00012 + 97 5PX -0.00249 -0.00051 0.00009 -0.00008 0.00005 + 98 5PY 0.00144 0.00030 -0.00005 0.00005 -0.00002 + 99 5PZ -0.00629 -0.00153 0.00022 -0.00023 0.00013 + 100 8 H 1S -0.01882 0.00188 0.00498 0.00149 0.00080 + 101 2S 0.00188 0.00433 0.00165 0.00085 -0.00002 + 102 3S 0.00498 0.00165 0.00029 0.00031 -0.00023 + 103 4PX -0.00149 -0.00085 -0.00031 -0.00021 0.00005 + 104 4PY 0.00080 -0.00002 -0.00023 -0.00005 0.00000 + 105 4PZ -0.00076 -0.00026 0.00017 0.00004 0.00002 + 106 5PX -0.00240 -0.00078 0.00002 -0.00009 0.00009 + 107 5PY -0.00045 -0.00011 -0.00006 -0.00001 0.00004 + 108 5PZ 0.00435 0.00138 -0.00002 0.00015 -0.00017 + 96 97 98 99 100 + 96 4PZ 0.00013 + 97 5PX -0.00007 0.00013 + 98 5PY 0.00004 -0.00005 0.00008 + 99 5PZ -0.00017 0.00021 -0.00012 0.00047 + 100 8 H 1S -0.00076 0.00240 -0.00045 0.00435 0.17919 + 101 2S -0.00026 0.00078 -0.00011 0.00138 0.05814 + 102 3S 0.00017 -0.00002 -0.00006 -0.00002 -0.00082 + 103 4PX -0.00004 -0.00009 0.00001 -0.00015 -0.00851 + 104 4PY 0.00002 -0.00009 0.00004 -0.00017 -0.00491 + 105 4PZ 0.00002 0.00005 -0.00001 0.00009 0.00396 + 106 5PX -0.00005 0.00002 -0.00004 0.00009 0.00249 + 107 5PY -0.00001 0.00004 -0.00001 0.00004 0.00144 + 108 5PZ 0.00009 -0.00009 0.00004 -0.00017 -0.00629 + 101 102 103 104 105 + 101 2S 0.02059 + 102 3S -0.00009 0.00056 + 103 4PX -0.00284 -0.00010 0.00046 + 104 4PY -0.00164 -0.00006 0.00025 0.00017 + 105 4PZ 0.00107 0.00004 -0.00020 -0.00012 0.00013 + 106 5PX 0.00051 -0.00009 -0.00008 -0.00005 0.00007 + 107 5PY 0.00030 -0.00005 -0.00005 -0.00002 0.00004 + 108 5PZ -0.00153 0.00022 0.00023 0.00013 -0.00017 + 106 107 108 + 106 5PX 0.00013 + 107 5PY 0.00005 0.00008 + 108 5PZ -0.00021 -0.00012 0.00047 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07480 + 2 2S -0.28933 1.12135 + 3 3S 0.01334 -0.05156 0.17189 + 4 4S 0.02044 -0.08971 0.09016 0.05518 + 5 5S -0.00733 0.03041 -0.03542 -0.01851 0.00934 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00021 -0.00148 0.00101 0.02848 0.00418 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00100 0.00490 -0.00832 -0.02223 0.00360 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00473 0.02324 0.00264 -0.01331 0.00004 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00082 0.00381 0.00050 0.00029 -0.00009 + 18 10D 0 0.00047 -0.00239 0.00199 0.00588 -0.00039 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00100 -0.00488 -0.00152 0.00091 0.00022 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00042 -0.00165 0.00318 0.00105 -0.00142 + 29 2S -0.00165 0.00599 -0.01463 -0.00239 0.00813 + 30 3S 0.00318 -0.01463 0.01561 0.02935 0.01074 + 31 4S 0.00105 -0.00239 0.02935 0.02642 0.00000 + 32 5S -0.00142 0.00813 0.01074 0.00000 -0.00456 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ -0.00343 0.01413 -0.02610 -0.02211 0.01573 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00742 -0.03060 0.05509 0.04174 -0.01730 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00122 -0.00127 0.04480 0.02942 -0.01383 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00061 0.00281 -0.00074 -0.00082 0.00023 + 45 10D 0 0.00241 -0.00979 0.01803 0.01238 -0.00515 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00071 0.00391 0.00432 0.00247 -0.00143 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377 + 56 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454 + 57 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PY -0.00093 0.00394 -0.00669 -0.00323 0.00134 + 60 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061 + 61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PY -0.00055 0.00219 -0.00065 -0.00029 0.00018 + 63 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032 + 64 4 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377 + 65 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454 + 66 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184 + 67 4PX 0.00080 -0.00341 0.00579 0.00279 -0.00116 + 68 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067 + 69 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061 + 70 5PX 0.00048 -0.00190 0.00057 0.00025 -0.00015 + 71 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009 + 72 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032 + 73 5 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377 + 74 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454 + 75 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184 + 76 4PX -0.00080 0.00341 -0.00579 -0.00279 0.00116 + 77 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067 + 78 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061 + 79 5PX -0.00048 0.00190 -0.00057 -0.00025 0.00015 + 80 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009 + 81 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032 + 82 6 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069 + 83 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537 + 84 3S -0.00010 0.00026 -0.00146 0.00014 0.00082 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY -0.00002 0.00004 -0.00033 0.00034 0.00075 + 87 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002 + 88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 5PY -0.00026 0.00123 -0.00042 -0.00031 0.00020 + 90 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060 + 91 7 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069 + 92 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537 + 93 3S -0.00010 0.00026 -0.00146 0.00014 0.00082 + 94 4PX -0.00002 0.00003 -0.00028 0.00029 0.00065 + 95 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038 + 96 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002 + 97 5PX -0.00023 0.00106 -0.00036 -0.00026 0.00017 + 98 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010 + 99 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060 + 100 8 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069 + 101 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537 + 102 3S -0.00010 0.00026 -0.00146 0.00014 0.00082 + 103 4PX 0.00002 -0.00003 0.00028 -0.00029 -0.00065 + 104 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038 + 105 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002 + 106 5PX 0.00023 -0.00106 0.00036 0.00026 -0.00017 + 107 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010 + 108 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060 + 6 7 8 9 10 + 6 6PX 1.01377 + 7 6PY 0.00000 1.01377 + 8 6PZ 0.00000 0.00000 1.01434 + 9 7PX -0.03226 0.00000 0.00000 0.11139 + 10 7PY 0.00000 -0.03226 0.00000 0.00000 0.11139 + 11 7PZ 0.00000 0.00000 -0.03525 0.00000 0.00000 + 12 8PX -0.04571 0.00000 0.00000 0.09930 0.00000 + 13 8PY 0.00000 -0.04571 0.00000 0.00000 0.09930 + 14 8PZ 0.00000 0.00000 -0.04270 0.00000 0.00000 + 15 9PX -0.00007 0.00000 0.00000 0.00268 0.00000 + 16 9PY 0.00000 -0.00007 0.00000 0.00000 0.00268 + 17 9PZ 0.00000 0.00000 0.00110 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01245 0.00000 0.00000 + 19 10D+1 -0.00790 0.00000 0.00000 0.01725 0.00000 + 20 10D-1 0.00000 -0.00790 0.00000 0.00000 0.01725 + 21 10D+2 0.00000 0.01198 0.00000 0.00000 -0.02618 + 22 10D-2 0.01198 0.00000 0.00000 -0.02618 0.00000 + 23 11D 0 0.00000 0.00000 0.00472 0.00000 0.00000 + 24 11D+1 0.00460 0.00000 0.00000 -0.00449 0.00000 + 25 11D-1 0.00000 0.00460 0.00000 0.00000 -0.00449 + 26 11D+2 0.00000 0.00857 0.00000 0.00000 -0.01788 + 27 11D-2 0.00857 0.00000 0.00000 -0.01788 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00343 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.01413 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.02610 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.02211 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.01573 0.00000 0.00000 + 33 6PX 0.00111 0.00000 0.00000 -0.00223 0.00000 + 34 6PY 0.00000 0.00111 0.00000 0.00000 -0.00223 + 35 6PZ 0.00000 0.00000 -0.02155 0.00000 0.00000 + 36 7PX -0.00223 0.00000 0.00000 0.00417 0.00000 + 37 7PY 0.00000 -0.00223 0.00000 0.00000 0.00417 + 38 7PZ 0.00000 0.00000 0.04850 0.00000 0.00000 + 39 8PX 0.01106 0.00000 0.00000 -0.01940 0.00000 + 40 8PY 0.00000 0.01106 0.00000 0.00000 -0.01940 + 41 8PZ 0.00000 0.00000 0.02649 0.00000 0.00000 + 42 9PX 0.00030 0.00000 0.00000 0.00006 0.00000 + 43 9PY 0.00000 0.00030 0.00000 0.00000 0.00006 + 44 9PZ 0.00000 0.00000 -0.00101 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.01108 0.00000 0.00000 + 46 10D+1 -0.00274 0.00000 0.00000 0.00527 0.00000 + 47 10D-1 0.00000 -0.00274 0.00000 0.00000 0.00527 + 48 10D+2 0.00000 0.00058 0.00000 0.00000 -0.00115 + 49 10D-2 0.00058 0.00000 0.00000 -0.00115 0.00000 + 50 11D 0 0.00000 0.00000 0.00176 0.00000 0.00000 + 51 11D+1 0.00524 0.00000 0.00000 -0.00860 0.00000 + 52 11D-1 0.00000 0.00524 0.00000 0.00000 -0.00860 + 53 11D+2 0.00000 -0.00164 0.00000 0.00000 0.00229 + 54 11D-2 -0.00164 0.00000 0.00000 0.00229 0.00000 + 55 3 H 1S 0.00000 -0.05617 -0.02049 0.00000 0.12092 + 56 2S 0.00000 -0.02419 -0.01831 0.00000 0.03437 + 57 3S 0.00000 -0.00073 -0.00093 0.00000 -0.00371 + 58 4PX -0.00067 0.00000 0.00000 0.00153 0.00000 + 59 4PY 0.00000 0.00176 0.00095 0.00000 -0.00548 + 60 4PZ 0.00000 0.00110 -0.00058 0.00000 -0.00288 + 61 5PX -0.00131 0.00000 0.00000 0.00094 0.00000 + 62 5PY 0.00000 0.00253 0.00277 0.00000 0.00314 + 63 5PZ 0.00000 -0.00218 0.00169 0.00000 0.00641 + 64 4 H 1S 0.04864 0.02808 -0.02049 -0.10472 -0.06046 + 65 2S 0.02095 0.01210 -0.01831 -0.02976 -0.01718 + 66 3S 0.00064 0.00037 -0.00093 0.00322 0.00186 + 67 4PX 0.00115 0.00105 -0.00082 -0.00373 -0.00304 + 68 4PY 0.00105 -0.00006 -0.00048 -0.00304 -0.00022 + 69 4PZ -0.00095 -0.00055 -0.00058 0.00250 0.00144 + 70 5PX 0.00157 0.00166 -0.00240 0.00259 0.00095 + 71 5PY 0.00166 -0.00035 -0.00139 0.00095 0.00149 + 72 5PZ 0.00188 0.00109 0.00169 -0.00555 -0.00320 + 73 5 H 1S -0.04864 0.02808 -0.02049 0.10472 -0.06046 + 74 2S -0.02095 0.01210 -0.01831 0.02976 -0.01718 + 75 3S -0.00064 0.00037 -0.00093 -0.00322 0.00186 + 76 4PX 0.00115 -0.00105 0.00082 -0.00373 0.00304 + 77 4PY -0.00105 -0.00006 -0.00048 0.00304 -0.00022 + 78 4PZ 0.00095 -0.00055 -0.00058 -0.00250 0.00144 + 79 5PX 0.00157 -0.00166 0.00240 0.00259 -0.00095 + 80 5PY -0.00166 -0.00035 -0.00139 -0.00095 0.00149 + 81 5PZ -0.00188 0.00109 0.00169 0.00555 -0.00320 + 82 6 H 1S 0.00000 -0.00035 -0.00796 0.00000 0.00126 + 83 2S 0.00000 0.00183 -0.00974 0.00000 -0.00316 + 84 3S 0.00000 -0.00080 0.00274 0.00000 0.00258 + 85 4PX -0.00003 0.00000 0.00000 0.00007 0.00000 + 86 4PY 0.00000 0.00007 -0.00013 0.00000 -0.00008 + 87 4PZ 0.00000 -0.00014 0.00083 0.00000 0.00020 + 88 5PX -0.00133 0.00000 0.00000 0.00208 0.00000 + 89 5PY 0.00000 0.00118 -0.00092 0.00000 -0.00202 + 90 5PZ 0.00000 0.00136 -0.00072 0.00000 -0.00225 + 91 7 H 1S -0.00030 0.00017 -0.00796 0.00109 -0.00063 + 92 2S 0.00158 -0.00091 -0.00974 -0.00274 0.00158 + 93 3S -0.00069 0.00040 0.00274 0.00223 -0.00129 + 94 4PX 0.00004 -0.00004 -0.00012 -0.00004 0.00006 + 95 4PY -0.00004 -0.00001 0.00007 0.00006 0.00003 + 96 4PZ -0.00012 0.00007 0.00083 0.00017 -0.00010 + 97 5PX 0.00055 -0.00109 -0.00079 -0.00099 0.00178 + 98 5PY -0.00109 -0.00070 0.00046 0.00178 0.00106 + 99 5PZ 0.00118 -0.00068 -0.00072 -0.00194 0.00112 + 100 8 H 1S 0.00030 0.00017 -0.00796 -0.00109 -0.00063 + 101 2S -0.00158 -0.00091 -0.00974 0.00274 0.00158 + 102 3S 0.00069 0.00040 0.00274 -0.00223 -0.00129 + 103 4PX 0.00004 0.00004 0.00012 -0.00004 -0.00006 + 104 4PY 0.00004 -0.00001 0.00007 -0.00006 0.00003 + 105 4PZ 0.00012 0.00007 0.00083 -0.00017 -0.00010 + 106 5PX 0.00055 0.00109 0.00079 -0.00099 -0.00178 + 107 5PY 0.00109 -0.00070 0.00046 -0.00178 0.00106 + 108 5PZ -0.00118 -0.00068 -0.00072 0.00194 0.00112 + 11 12 13 14 15 + 11 7PZ 0.12210 + 12 8PX 0.00000 0.09365 + 13 8PY 0.00000 0.00000 0.09365 + 14 8PZ 0.08224 0.00000 0.00000 0.05744 + 15 9PX 0.00000 0.00239 0.00000 0.00000 0.00006 + 16 9PY 0.00000 0.00000 0.00239 0.00000 0.00000 + 17 9PZ -0.00196 0.00000 0.00000 -0.00118 0.00000 + 18 10D 0 -0.02927 0.00000 0.00000 -0.02005 0.00000 + 19 10D+1 0.00000 0.01667 0.00000 0.00000 0.00042 + 20 10D-1 0.00000 0.00000 0.01667 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.02386 0.00000 0.00000 + 22 10D-2 0.00000 -0.02386 0.00000 0.00000 -0.00063 + 23 11D 0 -0.00835 0.00000 0.00000 -0.00603 0.00000 + 24 11D+1 0.00000 -0.00590 0.00000 0.00000 -0.00011 + 25 11D-1 0.00000 0.00000 -0.00590 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.01565 0.00000 0.00000 + 27 11D-2 0.00000 -0.01565 0.00000 0.00000 -0.00043 + 28 2 Si 1S -0.00742 0.00000 0.00000 -0.00122 0.00000 + 29 2S 0.03060 0.00000 0.00000 0.00127 0.00000 + 30 3S -0.05509 0.00000 0.00000 -0.04480 0.00000 + 31 4S -0.04174 0.00000 0.00000 -0.02942 0.00000 + 32 5S 0.01730 0.00000 0.00000 0.01383 0.00000 + 33 6PX 0.00000 0.01106 0.00000 0.00000 0.00030 + 34 6PY 0.00000 0.00000 0.01106 0.00000 0.00000 + 35 6PZ 0.04850 0.00000 0.00000 0.02649 0.00000 + 36 7PX 0.00000 -0.01940 0.00000 0.00000 0.00006 + 37 7PY 0.00000 0.00000 -0.01940 0.00000 0.00000 + 38 7PZ -0.10747 0.00000 0.00000 -0.06867 0.00000 + 39 8PX 0.00000 -0.03830 0.00000 0.00000 -0.00051 + 40 8PY 0.00000 0.00000 -0.03830 0.00000 0.00000 + 41 8PZ -0.06867 0.00000 0.00000 -0.04197 0.00000 + 42 9PX 0.00000 -0.00051 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 -0.00051 0.00000 0.00000 + 44 9PZ 0.00180 0.00000 0.00000 0.00130 0.00000 + 45 10D 0 -0.02439 0.00000 0.00000 -0.01530 0.00000 + 46 10D+1 0.00000 0.00836 0.00000 0.00000 0.00013 + 47 10D-1 0.00000 0.00000 0.00836 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 -0.00651 0.00000 0.00000 + 49 10D-2 0.00000 -0.00651 0.00000 0.00000 -0.00004 + 50 11D 0 -0.00678 0.00000 0.00000 -0.00393 0.00000 + 51 11D+1 0.00000 -0.00874 0.00000 0.00000 -0.00021 + 52 11D-1 0.00000 0.00000 -0.00874 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 -0.00166 0.00000 0.00000 + 54 11D-2 0.00000 -0.00166 0.00000 0.00000 0.00005 + 55 3 H 1S 0.04387 0.00000 0.10936 0.03269 0.00000 + 56 2S 0.02643 0.00000 0.03049 0.01890 0.00000 + 57 3S -0.00027 0.00000 -0.00277 0.00015 0.00000 + 58 4PX 0.00000 0.00136 0.00000 0.00000 0.00004 + 59 4PY -0.00253 0.00000 -0.00492 -0.00198 0.00000 + 60 4PZ 0.00115 0.00000 -0.00264 0.00067 0.00000 + 61 5PX 0.00000 0.00043 0.00000 0.00000 0.00002 + 62 5PY -0.00065 0.00000 0.00319 -0.00047 0.00000 + 63 5PZ -0.00127 0.00000 0.00624 -0.00102 0.00000 + 64 4 H 1S 0.04387 -0.09471 -0.05468 0.03269 -0.00251 + 65 2S 0.02643 -0.02640 -0.01524 0.01890 -0.00071 + 66 3S -0.00027 0.00240 0.00139 0.00015 0.00008 + 67 4PX 0.00219 -0.00335 -0.00272 0.00172 -0.00009 + 68 4PY 0.00127 -0.00272 -0.00021 0.00099 -0.00007 + 69 4PZ 0.00115 0.00228 0.00132 0.00067 0.00006 + 70 5PX 0.00056 0.00250 0.00120 0.00040 0.00006 + 71 5PY 0.00033 0.00120 0.00112 0.00023 0.00003 + 72 5PZ -0.00127 -0.00540 -0.00312 -0.00102 -0.00013 + 73 5 H 1S 0.04387 0.09471 -0.05468 0.03269 0.00251 + 74 2S 0.02643 0.02640 -0.01524 0.01890 0.00071 + 75 3S -0.00027 -0.00240 0.00139 0.00015 -0.00008 + 76 4PX -0.00219 -0.00335 0.00272 -0.00172 -0.00009 + 77 4PY 0.00127 0.00272 -0.00021 0.00099 0.00007 + 78 4PZ 0.00115 -0.00228 0.00132 0.00067 -0.00006 + 79 5PX -0.00056 0.00250 -0.00120 -0.00040 0.00006 + 80 5PY 0.00033 -0.00120 0.00112 0.00023 -0.00003 + 81 5PZ -0.00127 0.00540 -0.00312 -0.00102 0.00013 + 82 6 H 1S 0.01899 0.00000 0.02642 0.00851 0.00000 + 83 2S 0.01645 0.00000 0.00438 0.00939 0.00000 + 84 3S -0.00291 0.00000 0.00156 -0.00227 0.00000 + 85 4PX 0.00000 -0.00026 0.00000 0.00000 0.00000 + 86 4PY 0.00039 0.00000 0.00107 -0.00008 0.00000 + 87 4PZ -0.00175 0.00000 0.00078 -0.00125 0.00000 + 88 5PX 0.00000 0.00168 0.00000 0.00000 0.00005 + 89 5PY 0.00032 0.00000 -0.00246 0.00022 0.00000 + 90 5PZ 0.00036 0.00000 -0.00337 0.00008 0.00000 + 91 7 H 1S 0.01899 0.02288 -0.01321 0.00851 0.00007 + 92 2S 0.01645 0.00379 -0.00219 0.00939 -0.00005 + 93 3S -0.00291 0.00135 -0.00078 -0.00227 0.00005 + 94 4PX 0.00034 0.00074 -0.00058 -0.00007 0.00000 + 95 4PY -0.00020 -0.00058 0.00007 0.00004 0.00000 + 96 4PZ -0.00175 0.00067 -0.00039 -0.00125 0.00001 + 97 5PX 0.00028 -0.00142 0.00179 0.00019 -0.00002 + 98 5PY -0.00016 0.00179 0.00065 -0.00011 0.00004 + 99 5PZ 0.00036 -0.00292 0.00168 0.00008 -0.00005 + 100 8 H 1S 0.01899 -0.02288 -0.01321 0.00851 -0.00007 + 101 2S 0.01645 -0.00379 -0.00219 0.00939 0.00005 + 102 3S -0.00291 -0.00135 -0.00078 -0.00227 -0.00005 + 103 4PX -0.00034 0.00074 0.00058 0.00007 0.00000 + 104 4PY -0.00020 0.00058 0.00007 0.00004 0.00000 + 105 4PZ -0.00175 -0.00067 -0.00039 -0.00125 -0.00001 + 106 5PX -0.00028 -0.00142 -0.00179 -0.00019 -0.00002 + 107 5PY -0.00016 -0.00179 0.00065 -0.00011 -0.00004 + 108 5PZ 0.00036 0.00292 0.00168 0.00008 0.00005 + 16 17 18 19 20 + 16 9PY 0.00006 + 17 9PZ 0.00000 0.00005 + 18 10D 0 0.00000 0.00047 0.00719 + 19 10D+1 0.00000 0.00000 0.00000 0.00300 + 20 10D-1 0.00042 0.00000 0.00000 0.00000 0.00300 + 21 10D+2 -0.00063 0.00000 0.00000 0.00000 -0.00418 + 22 10D-2 0.00000 0.00000 0.00000 -0.00418 0.00000 + 23 11D 0 0.00000 0.00010 0.00203 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00118 0.00000 + 25 11D-1 -0.00011 0.00000 0.00000 0.00000 -0.00118 + 26 11D+2 -0.00043 0.00000 0.00000 0.00000 -0.00269 + 27 11D-2 0.00000 0.00000 0.00000 -0.00269 0.00000 + 28 2 Si 1S 0.00000 0.00061 0.00241 0.00000 0.00000 + 29 2S 0.00000 -0.00281 -0.00979 0.00000 0.00000 + 30 3S 0.00000 0.00074 0.01803 0.00000 0.00000 + 31 4S 0.00000 0.00082 0.01238 0.00000 0.00000 + 32 5S 0.00000 -0.00023 -0.00515 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00274 0.00000 + 34 6PY 0.00030 0.00000 0.00000 0.00000 0.00274 + 35 6PZ 0.00000 -0.00101 -0.01108 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00527 0.00000 + 37 7PY 0.00006 0.00000 0.00000 0.00000 -0.00527 + 38 7PZ 0.00000 0.00180 0.02439 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00836 0.00000 + 40 8PY -0.00051 0.00000 0.00000 0.00000 -0.00836 + 41 8PZ 0.00000 0.00130 0.01530 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00013 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00013 + 44 9PZ 0.00000 -0.00001 -0.00042 0.00000 0.00000 + 45 10D 0 0.00000 0.00042 0.00553 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00175 0.00000 + 47 10D-1 0.00013 0.00000 0.00000 0.00000 0.00175 + 48 10D+2 -0.00004 0.00000 0.00000 0.00000 -0.00158 + 49 10D-2 0.00000 0.00000 0.00000 -0.00158 0.00000 + 50 11D 0 0.00000 0.00015 0.00147 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00160 0.00000 + 52 11D-1 -0.00021 0.00000 0.00000 0.00000 -0.00160 + 53 11D+2 0.00005 0.00000 0.00000 0.00000 -0.00059 + 54 11D-2 0.00000 0.00000 0.00000 -0.00059 0.00000 + 55 3 H 1S 0.00289 -0.00062 -0.01044 0.00000 0.01910 + 56 2S 0.00081 -0.00042 -0.00633 0.00000 0.00526 + 57 3S -0.00009 -0.00001 0.00000 0.00000 -0.00044 + 58 4PX 0.00000 0.00000 0.00000 0.00024 0.00000 + 59 4PY -0.00013 0.00003 0.00059 0.00000 -0.00086 + 60 4PZ -0.00007 -0.00002 -0.00028 0.00000 -0.00046 + 61 5PX 0.00000 0.00000 0.00000 0.00004 0.00000 + 62 5PY 0.00008 0.00002 0.00017 0.00000 0.00059 + 63 5PZ 0.00015 0.00002 0.00037 0.00000 0.00113 + 64 4 H 1S -0.00145 -0.00062 -0.01044 -0.01654 -0.00955 + 65 2S -0.00041 -0.00042 -0.00633 -0.00456 -0.00263 + 66 3S 0.00004 -0.00001 0.00000 0.00038 0.00022 + 67 4PX -0.00007 -0.00003 -0.00052 -0.00058 -0.00047 + 68 4PY -0.00001 -0.00002 -0.00030 -0.00047 -0.00004 + 69 4PZ 0.00003 -0.00002 -0.00028 0.00040 0.00023 + 70 5PX 0.00003 -0.00002 -0.00015 0.00045 0.00024 + 71 5PY 0.00004 -0.00001 -0.00009 0.00024 0.00018 + 72 5PZ -0.00008 0.00002 0.00037 -0.00098 -0.00056 + 73 5 H 1S -0.00145 -0.00062 -0.01044 0.01654 -0.00955 + 74 2S -0.00041 -0.00042 -0.00633 0.00456 -0.00263 + 75 3S 0.00004 -0.00001 0.00000 -0.00038 0.00022 + 76 4PX 0.00007 0.00003 0.00052 -0.00058 0.00047 + 77 4PY -0.00001 -0.00002 -0.00030 0.00047 -0.00004 + 78 4PZ 0.00003 -0.00002 -0.00028 -0.00040 0.00023 + 79 5PX -0.00003 0.00002 0.00015 0.00045 -0.00024 + 80 5PY 0.00004 -0.00001 -0.00009 -0.00024 0.00018 + 81 5PZ -0.00008 0.00002 0.00037 0.00098 -0.00056 + 82 6 H 1S 0.00009 -0.00035 -0.00194 0.00000 0.00666 + 83 2S -0.00006 -0.00027 -0.00291 0.00000 0.00135 + 84 3S 0.00006 0.00005 0.00091 0.00000 0.00021 + 85 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000 + 86 4PY 0.00000 -0.00001 0.00013 0.00000 0.00028 + 87 4PZ 0.00001 0.00003 0.00049 0.00000 0.00018 + 88 5PX 0.00000 0.00000 0.00000 0.00028 0.00000 + 89 5PY -0.00005 0.00000 -0.00005 0.00000 -0.00048 + 90 5PZ -0.00006 -0.00001 -0.00005 0.00000 -0.00070 + 91 7 H 1S -0.00004 -0.00035 -0.00194 0.00576 -0.00333 + 92 2S 0.00003 -0.00027 -0.00291 0.00117 -0.00067 + 93 3S -0.00003 0.00005 0.00091 0.00018 -0.00010 + 94 4PX 0.00000 -0.00001 0.00012 0.00019 -0.00015 + 95 4PY 0.00000 0.00000 -0.00007 -0.00015 0.00002 + 96 4PZ 0.00000 0.00003 0.00049 0.00016 -0.00009 + 97 5PX 0.00004 0.00000 -0.00005 -0.00029 0.00033 + 98 5PY 0.00002 0.00000 0.00003 0.00033 0.00009 + 99 5PZ 0.00003 -0.00001 -0.00005 -0.00060 0.00035 + 100 8 H 1S -0.00004 -0.00035 -0.00194 -0.00576 -0.00333 + 101 2S 0.00003 -0.00027 -0.00291 -0.00117 -0.00067 + 102 3S -0.00003 0.00005 0.00091 -0.00018 -0.00010 + 103 4PX 0.00000 0.00001 -0.00012 0.00019 0.00015 + 104 4PY 0.00000 0.00000 -0.00007 0.00015 0.00002 + 105 4PZ 0.00000 0.00003 0.00049 -0.00016 -0.00009 + 106 5PX -0.00004 0.00000 0.00005 -0.00029 -0.00033 + 107 5PY 0.00002 0.00000 0.00003 -0.00033 0.00009 + 108 5PZ 0.00003 -0.00001 -0.00005 0.00060 0.00035 + 21 22 23 24 25 + 21 10D+2 0.00621 + 22 10D-2 0.00000 0.00621 + 23 11D 0 0.00000 0.00000 0.00066 + 24 11D+1 0.00000 0.00124 0.00000 0.00089 + 25 11D-1 0.00124 0.00000 0.00000 0.00000 0.00089 + 26 11D+2 0.00418 0.00000 0.00000 0.00000 0.00060 + 27 11D-2 0.00000 0.00418 0.00000 0.00060 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00071 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00391 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00432 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00247 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00143 0.00000 0.00000 + 33 6PX 0.00000 -0.00058 0.00000 -0.00524 0.00000 + 34 6PY -0.00058 0.00000 0.00000 0.00000 -0.00524 + 35 6PZ 0.00000 0.00000 -0.00176 0.00000 0.00000 + 36 7PX 0.00000 0.00115 0.00000 0.00860 0.00000 + 37 7PY 0.00115 0.00000 0.00000 0.00000 0.00860 + 38 7PZ 0.00000 0.00000 0.00678 0.00000 0.00000 + 39 8PX 0.00000 0.00651 0.00000 0.00874 0.00000 + 40 8PY 0.00651 0.00000 0.00000 0.00000 0.00874 + 41 8PZ 0.00000 0.00000 0.00393 0.00000 0.00000 + 42 9PX 0.00000 0.00004 0.00000 0.00021 0.00000 + 43 9PY 0.00004 0.00000 0.00000 0.00000 0.00021 + 44 9PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00147 0.00000 0.00000 + 46 10D+1 0.00000 -0.00158 0.00000 -0.00160 0.00000 + 47 10D-1 -0.00158 0.00000 0.00000 0.00000 -0.00160 + 48 10D+2 0.00078 0.00000 0.00000 0.00000 0.00213 + 49 10D-2 0.00000 0.00078 0.00000 0.00213 0.00000 + 50 11D 0 0.00000 0.00000 0.00035 0.00000 0.00000 + 51 11D+1 0.00000 0.00213 0.00000 0.00074 0.00000 + 52 11D-1 0.00213 0.00000 0.00000 0.00000 0.00074 + 53 11D+2 -0.00020 0.00000 0.00000 0.00000 0.00132 + 54 11D-2 0.00000 -0.00020 0.00000 0.00132 0.00000 + 55 3 H 1S -0.02862 0.00000 -0.00381 0.00000 -0.00541 + 56 2S -0.00810 0.00000 -0.00207 0.00000 -0.00128 + 57 3S 0.00082 0.00000 -0.00005 0.00000 -0.00005 + 58 4PX 0.00000 -0.00036 0.00000 -0.00006 0.00000 + 59 4PY 0.00129 0.00000 0.00025 0.00000 0.00023 + 60 4PZ 0.00068 0.00000 -0.00005 0.00000 0.00014 + 61 5PX 0.00000 -0.00019 0.00000 0.00012 0.00000 + 62 5PY -0.00076 0.00000 0.00004 0.00000 -0.00029 + 63 5PZ -0.00156 0.00000 0.00011 0.00000 -0.00046 + 64 4 H 1S 0.01431 0.02478 -0.00381 0.00468 0.00270 + 65 2S 0.00405 0.00702 -0.00207 0.00111 0.00064 + 66 3S -0.00041 -0.00071 -0.00005 0.00004 0.00002 + 67 4PX 0.00072 0.00088 -0.00021 0.00016 0.00013 + 68 4PY 0.00005 0.00072 -0.00012 0.00013 0.00001 + 69 4PZ -0.00034 -0.00059 -0.00005 -0.00012 -0.00007 + 70 5PX -0.00025 -0.00062 -0.00004 -0.00018 -0.00018 + 71 5PY -0.00033 -0.00025 -0.00002 -0.00018 0.00002 + 72 5PZ 0.00078 0.00135 0.00011 0.00040 0.00023 + 73 5 H 1S 0.01431 -0.02478 -0.00381 -0.00468 0.00270 + 74 2S 0.00405 -0.00702 -0.00207 -0.00111 0.00064 + 75 3S -0.00041 0.00071 -0.00005 -0.00004 0.00002 + 76 4PX -0.00072 0.00088 0.00021 0.00016 -0.00013 + 77 4PY 0.00005 -0.00072 -0.00012 -0.00013 0.00001 + 78 4PZ -0.00034 0.00059 -0.00005 0.00012 -0.00007 + 79 5PX 0.00025 -0.00062 0.00004 -0.00018 0.00018 + 80 5PY -0.00033 0.00025 -0.00002 0.00018 0.00002 + 81 5PZ 0.00078 -0.00135 0.00011 -0.00040 0.00023 + 82 6 H 1S -0.00263 0.00000 -0.00096 0.00000 -0.00965 + 83 2S 0.00008 0.00000 -0.00099 0.00000 -0.00261 + 84 3S -0.00054 0.00000 0.00021 0.00000 0.00018 + 85 4PX 0.00000 0.00001 0.00000 0.00012 0.00000 + 86 4PY -0.00009 0.00000 -0.00001 0.00000 -0.00043 + 87 4PZ -0.00010 0.00000 0.00012 0.00000 -0.00024 + 88 5PX 0.00000 -0.00048 0.00000 -0.00002 0.00000 + 89 5PY 0.00054 0.00000 -0.00003 0.00000 0.00033 + 90 5PZ 0.00066 0.00000 0.00001 0.00000 0.00061 + 91 7 H 1S 0.00131 -0.00228 -0.00096 -0.00836 0.00482 + 92 2S -0.00004 0.00007 -0.00099 -0.00226 0.00130 + 93 3S 0.00027 -0.00047 0.00021 0.00015 -0.00009 + 94 4PX 0.00004 -0.00006 -0.00001 -0.00029 0.00024 + 95 4PY -0.00001 0.00004 0.00000 0.00024 -0.00002 + 96 4PZ 0.00005 -0.00009 0.00012 -0.00020 0.00012 + 97 5PX -0.00044 0.00028 -0.00002 0.00024 -0.00015 + 98 5PY -0.00022 -0.00044 0.00001 -0.00015 0.00007 + 99 5PZ -0.00033 0.00057 0.00001 0.00052 -0.00030 + 100 8 H 1S 0.00131 0.00228 -0.00096 0.00836 0.00482 + 101 2S -0.00004 -0.00007 -0.00099 0.00226 0.00130 + 102 3S 0.00027 0.00047 0.00021 -0.00015 -0.00009 + 103 4PX -0.00004 -0.00006 0.00001 -0.00029 -0.00024 + 104 4PY -0.00001 -0.00004 0.00000 -0.00024 -0.00002 + 105 4PZ 0.00005 0.00009 0.00012 0.00020 0.00012 + 106 5PX 0.00044 0.00028 0.00002 0.00024 0.00015 + 107 5PY -0.00022 0.00044 0.00001 0.00015 0.00007 + 108 5PZ -0.00033 -0.00057 0.00001 -0.00052 -0.00030 + 26 27 28 29 30 + 26 11D+2 0.00291 + 27 11D-2 0.00000 0.00291 + 28 2 Si 1S 0.00000 0.00000 1.07480 + 29 2S 0.00000 0.00000 -0.28933 1.12135 + 30 3S 0.00000 0.00000 0.01334 -0.05156 0.17189 + 31 4S 0.00000 0.00000 0.02044 -0.08971 0.09016 + 32 5S 0.00000 0.00000 -0.00733 0.03041 -0.03542 + 33 6PX 0.00000 0.00164 0.00000 0.00000 0.00000 + 34 6PY 0.00164 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00021 0.00148 -0.00101 + 36 7PX 0.00000 -0.00229 0.00000 0.00000 0.00000 + 37 7PY -0.00229 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00100 -0.00490 0.00832 + 39 8PX 0.00000 0.00166 0.00000 0.00000 0.00000 + 40 8PY 0.00166 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00473 -0.02324 -0.00264 + 42 9PX 0.00000 -0.00005 0.00000 0.00000 0.00000 + 43 9PY -0.00005 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00082 -0.00381 -0.00050 + 45 10D 0 0.00000 0.00000 0.00047 -0.00239 0.00199 + 46 10D+1 0.00000 -0.00059 0.00000 0.00000 0.00000 + 47 10D-1 -0.00059 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 -0.00020 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 -0.00020 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00100 -0.00488 -0.00152 + 51 11D+1 0.00000 0.00132 0.00000 0.00000 0.00000 + 52 11D-1 0.00132 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 -0.00063 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 -0.00063 0.00000 0.00000 0.00000 + 55 3 H 1S -0.01939 0.00000 -0.00134 0.00508 -0.01211 + 56 2S -0.00559 0.00000 -0.00181 0.00781 -0.00908 + 57 3S 0.00063 0.00000 -0.00010 0.00026 -0.00146 + 58 4PX 0.00000 -0.00025 0.00000 0.00000 0.00000 + 59 4PY 0.00088 0.00000 0.00002 -0.00004 0.00033 + 60 4PZ 0.00046 0.00000 -0.00015 0.00064 -0.00093 + 61 5PX 0.00000 -0.00019 0.00000 0.00000 0.00000 + 62 5PY -0.00046 0.00000 0.00026 -0.00123 0.00042 + 63 5PZ -0.00099 0.00000 0.00022 -0.00076 0.00228 + 64 4 H 1S 0.00970 0.01680 -0.00134 0.00508 -0.01211 + 65 2S 0.00280 0.00484 -0.00181 0.00781 -0.00908 + 66 3S -0.00031 -0.00054 -0.00010 0.00026 -0.00146 + 67 4PX 0.00049 0.00060 -0.00002 0.00003 -0.00028 + 68 4PY 0.00003 0.00049 -0.00001 0.00002 -0.00016 + 69 4PZ -0.00023 -0.00040 -0.00015 0.00064 -0.00093 + 70 5PX -0.00012 -0.00039 -0.00023 0.00106 -0.00036 + 71 5PY -0.00025 -0.00012 -0.00013 0.00061 -0.00021 + 72 5PZ 0.00050 0.00086 0.00022 -0.00076 0.00228 + 73 5 H 1S 0.00970 -0.01680 -0.00134 0.00508 -0.01211 + 74 2S 0.00280 -0.00484 -0.00181 0.00781 -0.00908 + 75 3S -0.00031 0.00054 -0.00010 0.00026 -0.00146 + 76 4PX -0.00049 0.00060 0.00002 -0.00003 0.00028 + 77 4PY 0.00003 -0.00049 -0.00001 0.00002 -0.00016 + 78 4PZ -0.00023 0.00040 -0.00015 0.00064 -0.00093 + 79 5PX 0.00012 -0.00039 0.00023 -0.00106 0.00036 + 80 5PY -0.00025 0.00012 -0.00013 0.00061 -0.00021 + 81 5PZ 0.00050 -0.00086 0.00022 -0.00076 0.00228 + 82 6 H 1S 0.00158 0.00000 0.00949 -0.03827 0.06991 + 83 2S 0.00102 0.00000 0.00406 -0.01613 0.02377 + 84 3S -0.00046 0.00000 0.00220 -0.00946 0.00720 + 85 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 86 4PY 0.00009 0.00000 0.00093 -0.00394 0.00669 + 87 4PZ 0.00001 0.00000 0.00041 -0.00174 0.00292 + 88 5PX 0.00000 -0.00035 0.00000 0.00000 0.00000 + 89 5PY 0.00028 0.00000 0.00055 -0.00219 0.00065 + 90 5PZ 0.00027 0.00000 0.00000 0.00022 0.00080 + 91 7 H 1S -0.00079 0.00137 0.00949 -0.03827 0.06991 + 92 2S -0.00051 0.00088 0.00406 -0.01613 0.02377 + 93 3S 0.00023 -0.00040 0.00220 -0.00946 0.00720 + 94 4PX -0.00005 0.00006 0.00080 -0.00341 0.00579 + 95 4PY 0.00000 -0.00005 -0.00046 0.00197 -0.00334 + 96 4PZ -0.00001 0.00001 0.00041 -0.00174 0.00292 + 97 5PX -0.00027 0.00012 0.00048 -0.00190 0.00057 + 98 5PY -0.00019 -0.00027 -0.00028 0.00110 -0.00033 + 99 5PZ -0.00013 0.00023 0.00000 0.00022 0.00080 + 100 8 H 1S -0.00079 -0.00137 0.00949 -0.03827 0.06991 + 101 2S -0.00051 -0.00088 0.00406 -0.01613 0.02377 + 102 3S 0.00023 0.00040 0.00220 -0.00946 0.00720 + 103 4PX 0.00005 0.00006 -0.00080 0.00341 -0.00579 + 104 4PY 0.00000 0.00005 -0.00046 0.00197 -0.00334 + 105 4PZ -0.00001 -0.00001 0.00041 -0.00174 0.00292 + 106 5PX 0.00027 0.00012 -0.00048 0.00190 -0.00057 + 107 5PY -0.00019 0.00027 -0.00028 0.00110 -0.00033 + 108 5PZ -0.00013 -0.00023 0.00000 0.00022 0.00080 + 31 32 33 34 35 + 31 4S 0.05518 + 32 5S -0.01851 0.00934 + 33 6PX 0.00000 0.00000 1.01377 + 34 6PY 0.00000 0.00000 0.00000 1.01377 + 35 6PZ -0.02848 -0.00418 0.00000 0.00000 1.01434 + 36 7PX 0.00000 0.00000 -0.03226 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.03226 0.00000 + 38 7PZ 0.02223 -0.00360 0.00000 0.00000 -0.03525 + 39 8PX 0.00000 0.00000 -0.04571 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.04571 0.00000 + 41 8PZ 0.01331 -0.00004 0.00000 0.00000 -0.04270 + 42 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00007 0.00000 + 44 9PZ -0.00029 0.00009 0.00000 0.00000 0.00110 + 45 10D 0 0.00588 -0.00039 0.00000 0.00000 -0.01245 + 46 10D+1 0.00000 0.00000 0.00790 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00790 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 -0.01198 0.00000 + 49 10D-2 0.00000 0.00000 -0.01198 0.00000 0.00000 + 50 11D 0 0.00091 0.00022 0.00000 0.00000 -0.00472 + 51 11D+1 0.00000 0.00000 -0.00460 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 -0.00460 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 -0.00857 0.00000 + 54 11D-2 0.00000 0.00000 -0.00857 0.00000 0.00000 + 55 3 H 1S -0.00269 0.01069 0.00000 0.00035 0.00796 + 56 2S -0.00495 0.00537 0.00000 -0.00183 0.00974 + 57 3S 0.00014 0.00082 0.00000 0.00080 -0.00274 + 58 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 59 4PY -0.00034 -0.00075 0.00000 0.00007 -0.00013 + 60 4PZ -0.00093 0.00002 0.00000 -0.00014 0.00083 + 61 5PX 0.00000 0.00000 -0.00133 0.00000 0.00000 + 62 5PY 0.00031 -0.00020 0.00000 0.00118 -0.00092 + 63 5PZ 0.00116 -0.00060 0.00000 0.00136 -0.00072 + 64 4 H 1S -0.00269 0.01069 -0.00030 -0.00017 0.00796 + 65 2S -0.00495 0.00537 0.00158 0.00091 0.00974 + 66 3S 0.00014 0.00082 -0.00069 -0.00040 -0.00274 + 67 4PX 0.00029 0.00065 0.00004 0.00004 0.00012 + 68 4PY 0.00017 0.00038 0.00004 -0.00001 0.00007 + 69 4PZ -0.00093 0.00002 0.00012 0.00007 0.00083 + 70 5PX -0.00026 0.00017 0.00055 0.00109 0.00079 + 71 5PY -0.00015 0.00010 0.00109 -0.00070 0.00046 + 72 5PZ 0.00116 -0.00060 -0.00118 -0.00068 -0.00072 + 73 5 H 1S -0.00269 0.01069 0.00030 -0.00017 0.00796 + 74 2S -0.00495 0.00537 -0.00158 0.00091 0.00974 + 75 3S 0.00014 0.00082 0.00069 -0.00040 -0.00274 + 76 4PX -0.00029 -0.00065 0.00004 -0.00004 -0.00012 + 77 4PY 0.00017 0.00038 -0.00004 -0.00001 0.00007 + 78 4PZ -0.00093 0.00002 -0.00012 0.00007 0.00083 + 79 5PX 0.00026 -0.00017 0.00055 -0.00109 -0.00079 + 80 5PY -0.00015 0.00010 -0.00109 -0.00070 0.00046 + 81 5PZ 0.00116 -0.00060 0.00118 -0.00068 -0.00072 + 82 6 H 1S 0.03082 -0.01377 0.00000 0.05617 0.02049 + 83 2S 0.00885 -0.00454 0.00000 0.02419 0.01831 + 84 3S 0.00398 -0.00184 0.00000 0.00073 0.00093 + 85 4PX 0.00000 0.00000 -0.00067 0.00000 0.00000 + 86 4PY 0.00323 -0.00134 0.00000 0.00176 0.00095 + 87 4PZ 0.00175 -0.00061 0.00000 0.00110 -0.00058 + 88 5PX 0.00000 0.00000 -0.00131 0.00000 0.00000 + 89 5PY 0.00029 -0.00018 0.00000 0.00253 0.00277 + 90 5PZ 0.00002 -0.00032 0.00000 -0.00218 0.00169 + 91 7 H 1S 0.03082 -0.01377 0.04864 -0.02808 0.02049 + 92 2S 0.00885 -0.00454 0.02095 -0.01210 0.01831 + 93 3S 0.00398 -0.00184 0.00064 -0.00037 0.00093 + 94 4PX 0.00279 -0.00116 0.00115 -0.00105 0.00082 + 95 4PY -0.00161 0.00067 -0.00105 -0.00006 -0.00048 + 96 4PZ 0.00175 -0.00061 0.00095 -0.00055 -0.00058 + 97 5PX 0.00025 -0.00015 0.00157 -0.00166 0.00240 + 98 5PY -0.00015 0.00009 -0.00166 -0.00035 -0.00139 + 99 5PZ 0.00002 -0.00032 -0.00188 0.00109 0.00169 + 100 8 H 1S 0.03082 -0.01377 -0.04864 -0.02808 0.02049 + 101 2S 0.00885 -0.00454 -0.02095 -0.01210 0.01831 + 102 3S 0.00398 -0.00184 -0.00064 -0.00037 0.00093 + 103 4PX -0.00279 0.00116 0.00115 0.00105 -0.00082 + 104 4PY -0.00161 0.00067 0.00105 -0.00006 -0.00048 + 105 4PZ 0.00175 -0.00061 -0.00095 -0.00055 -0.00058 + 106 5PX -0.00025 0.00015 0.00157 0.00166 -0.00240 + 107 5PY -0.00015 0.00009 0.00166 -0.00035 -0.00139 + 108 5PZ 0.00002 -0.00032 0.00188 0.00109 0.00169 + 36 37 38 39 40 + 36 7PX 0.11139 + 37 7PY 0.00000 0.11139 + 38 7PZ 0.00000 0.00000 0.12210 + 39 8PX 0.09930 0.00000 0.00000 0.09365 + 40 8PY 0.00000 0.09930 0.00000 0.00000 0.09365 + 41 8PZ 0.00000 0.00000 0.08224 0.00000 0.00000 + 42 9PX 0.00268 0.00000 0.00000 0.00239 0.00000 + 43 9PY 0.00000 0.00268 0.00000 0.00000 0.00239 + 44 9PZ 0.00000 0.00000 -0.00196 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.02927 0.00000 0.00000 + 46 10D+1 -0.01725 0.00000 0.00000 -0.01667 0.00000 + 47 10D-1 0.00000 -0.01725 0.00000 0.00000 -0.01667 + 48 10D+2 0.00000 0.02618 0.00000 0.00000 0.02386 + 49 10D-2 0.02618 0.00000 0.00000 0.02386 0.00000 + 50 11D 0 0.00000 0.00000 0.00835 0.00000 0.00000 + 51 11D+1 0.00449 0.00000 0.00000 0.00590 0.00000 + 52 11D-1 0.00000 0.00449 0.00000 0.00000 0.00590 + 53 11D+2 0.00000 0.01788 0.00000 0.00000 0.01565 + 54 11D-2 0.01788 0.00000 0.00000 0.01565 0.00000 + 55 3 H 1S 0.00000 -0.00126 -0.01899 0.00000 -0.02642 + 56 2S 0.00000 0.00316 -0.01645 0.00000 -0.00438 + 57 3S 0.00000 -0.00258 0.00291 0.00000 -0.00156 + 58 4PX 0.00007 0.00000 0.00000 -0.00026 0.00000 + 59 4PY 0.00000 -0.00008 0.00039 0.00000 0.00107 + 60 4PZ 0.00000 0.00020 -0.00175 0.00000 0.00078 + 61 5PX 0.00208 0.00000 0.00000 0.00168 0.00000 + 62 5PY 0.00000 -0.00202 0.00032 0.00000 -0.00246 + 63 5PZ 0.00000 -0.00225 0.00036 0.00000 -0.00337 + 64 4 H 1S 0.00109 0.00063 -0.01899 0.02288 0.01321 + 65 2S -0.00274 -0.00158 -0.01645 0.00379 0.00219 + 66 3S 0.00223 0.00129 0.00291 0.00135 0.00078 + 67 4PX -0.00004 -0.00006 -0.00034 0.00074 0.00058 + 68 4PY -0.00006 0.00003 -0.00020 0.00058 0.00007 + 69 4PZ -0.00017 -0.00010 -0.00175 -0.00067 -0.00039 + 70 5PX -0.00099 -0.00178 -0.00028 -0.00142 -0.00179 + 71 5PY -0.00178 0.00106 -0.00016 -0.00179 0.00065 + 72 5PZ 0.00194 0.00112 0.00036 0.00292 0.00168 + 73 5 H 1S -0.00109 0.00063 -0.01899 -0.02288 0.01321 + 74 2S 0.00274 -0.00158 -0.01645 -0.00379 0.00219 + 75 3S -0.00223 0.00129 0.00291 -0.00135 0.00078 + 76 4PX -0.00004 0.00006 0.00034 0.00074 -0.00058 + 77 4PY 0.00006 0.00003 -0.00020 -0.00058 0.00007 + 78 4PZ 0.00017 -0.00010 -0.00175 0.00067 -0.00039 + 79 5PX -0.00099 0.00178 0.00028 -0.00142 0.00179 + 80 5PY 0.00178 0.00106 -0.00016 0.00179 0.00065 + 81 5PZ -0.00194 0.00112 0.00036 -0.00292 0.00168 + 82 6 H 1S 0.00000 -0.12092 -0.04387 0.00000 -0.10936 + 83 2S 0.00000 -0.03437 -0.02643 0.00000 -0.03049 + 84 3S 0.00000 0.00371 0.00027 0.00000 0.00277 + 85 4PX 0.00153 0.00000 0.00000 0.00136 0.00000 + 86 4PY 0.00000 -0.00548 -0.00253 0.00000 -0.00492 + 87 4PZ 0.00000 -0.00288 0.00115 0.00000 -0.00264 + 88 5PX 0.00094 0.00000 0.00000 0.00043 0.00000 + 89 5PY 0.00000 0.00314 -0.00065 0.00000 0.00319 + 90 5PZ 0.00000 0.00641 -0.00127 0.00000 0.00624 + 91 7 H 1S -0.10472 0.06046 -0.04387 -0.09471 0.05468 + 92 2S -0.02976 0.01718 -0.02643 -0.02640 0.01524 + 93 3S 0.00322 -0.00186 0.00027 0.00240 -0.00139 + 94 4PX -0.00373 0.00304 -0.00219 -0.00335 0.00272 + 95 4PY 0.00304 -0.00022 0.00127 0.00272 -0.00021 + 96 4PZ -0.00250 0.00144 0.00115 -0.00228 0.00132 + 97 5PX 0.00259 -0.00095 -0.00056 0.00250 -0.00120 + 98 5PY -0.00095 0.00149 0.00033 -0.00120 0.00112 + 99 5PZ 0.00555 -0.00320 -0.00127 0.00540 -0.00312 + 100 8 H 1S 0.10472 0.06046 -0.04387 0.09471 0.05468 + 101 2S 0.02976 0.01718 -0.02643 0.02640 0.01524 + 102 3S -0.00322 -0.00186 0.00027 -0.00240 -0.00139 + 103 4PX -0.00373 -0.00304 0.00219 -0.00335 -0.00272 + 104 4PY -0.00304 -0.00022 0.00127 -0.00272 -0.00021 + 105 4PZ 0.00250 0.00144 0.00115 0.00228 0.00132 + 106 5PX 0.00259 0.00095 0.00056 0.00250 0.00120 + 107 5PY 0.00095 0.00149 0.00033 0.00120 0.00112 + 108 5PZ -0.00555 -0.00320 -0.00127 -0.00540 -0.00312 + 41 42 43 44 45 + 41 8PZ 0.05744 + 42 9PX 0.00000 0.00006 + 43 9PY 0.00000 0.00000 0.00006 + 44 9PZ -0.00118 0.00000 0.00000 0.00005 + 45 10D 0 0.02005 0.00000 0.00000 -0.00047 0.00719 + 46 10D+1 0.00000 -0.00042 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 -0.00042 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00063 0.00000 0.00000 + 49 10D-2 0.00000 0.00063 0.00000 0.00000 0.00000 + 50 11D 0 0.00603 0.00000 0.00000 -0.00010 0.00203 + 51 11D+1 0.00000 0.00011 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00011 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00043 0.00000 0.00000 + 54 11D-2 0.00000 0.00043 0.00000 0.00000 0.00000 + 55 3 H 1S -0.00851 0.00000 -0.00009 0.00035 -0.00194 + 56 2S -0.00939 0.00000 0.00006 0.00027 -0.00291 + 57 3S 0.00227 0.00000 -0.00006 -0.00005 0.00091 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PY -0.00008 0.00000 0.00000 -0.00001 -0.00013 + 60 4PZ -0.00125 0.00000 0.00001 0.00003 -0.00049 + 61 5PX 0.00000 0.00005 0.00000 0.00000 0.00000 + 62 5PY 0.00022 0.00000 -0.00005 0.00000 0.00005 + 63 5PZ 0.00008 0.00000 -0.00006 -0.00001 0.00005 + 64 4 H 1S -0.00851 0.00007 0.00004 0.00035 -0.00194 + 65 2S -0.00939 -0.00005 -0.00003 0.00027 -0.00291 + 66 3S 0.00227 0.00005 0.00003 -0.00005 0.00091 + 67 4PX 0.00007 0.00000 0.00000 0.00001 0.00012 + 68 4PY 0.00004 0.00000 0.00000 0.00000 0.00007 + 69 4PZ -0.00125 -0.00001 0.00000 0.00003 -0.00049 + 70 5PX -0.00019 -0.00002 -0.00004 0.00000 -0.00005 + 71 5PY -0.00011 -0.00004 0.00002 0.00000 -0.00003 + 72 5PZ 0.00008 0.00005 0.00003 -0.00001 0.00005 + 73 5 H 1S -0.00851 -0.00007 0.00004 0.00035 -0.00194 + 74 2S -0.00939 0.00005 -0.00003 0.00027 -0.00291 + 75 3S 0.00227 -0.00005 0.00003 -0.00005 0.00091 + 76 4PX -0.00007 0.00000 0.00000 -0.00001 -0.00012 + 77 4PY 0.00004 0.00000 0.00000 0.00000 0.00007 + 78 4PZ -0.00125 0.00001 0.00000 0.00003 -0.00049 + 79 5PX 0.00019 -0.00002 0.00004 0.00000 0.00005 + 80 5PY -0.00011 0.00004 0.00002 0.00000 -0.00003 + 81 5PZ 0.00008 -0.00005 0.00003 -0.00001 0.00005 + 82 6 H 1S -0.03269 0.00000 -0.00289 0.00062 -0.01044 + 83 2S -0.01890 0.00000 -0.00081 0.00042 -0.00633 + 84 3S -0.00015 0.00000 0.00009 0.00001 0.00000 + 85 4PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 86 4PY -0.00198 0.00000 -0.00013 0.00003 -0.00059 + 87 4PZ 0.00067 0.00000 -0.00007 -0.00002 0.00028 + 88 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 89 5PY -0.00047 0.00000 0.00008 0.00002 -0.00017 + 90 5PZ -0.00102 0.00000 0.00015 0.00002 -0.00037 + 91 7 H 1S -0.03269 -0.00251 0.00145 0.00062 -0.01044 + 92 2S -0.01890 -0.00071 0.00041 0.00042 -0.00633 + 93 3S -0.00015 0.00008 -0.00004 0.00001 0.00000 + 94 4PX -0.00172 -0.00009 0.00007 0.00003 -0.00052 + 95 4PY 0.00099 0.00007 -0.00001 -0.00002 0.00030 + 96 4PZ 0.00067 -0.00006 0.00003 -0.00002 0.00028 + 97 5PX -0.00040 0.00006 -0.00003 0.00002 -0.00015 + 98 5PY 0.00023 -0.00003 0.00004 -0.00001 0.00009 + 99 5PZ -0.00102 0.00013 -0.00008 0.00002 -0.00037 + 100 8 H 1S -0.03269 0.00251 0.00145 0.00062 -0.01044 + 101 2S -0.01890 0.00071 0.00041 0.00042 -0.00633 + 102 3S -0.00015 -0.00008 -0.00004 0.00001 0.00000 + 103 4PX 0.00172 -0.00009 -0.00007 -0.00003 0.00052 + 104 4PY 0.00099 -0.00007 -0.00001 -0.00002 0.00030 + 105 4PZ 0.00067 0.00006 0.00003 -0.00002 0.00028 + 106 5PX 0.00040 0.00006 0.00003 -0.00002 0.00015 + 107 5PY 0.00023 0.00003 0.00004 -0.00001 0.00009 + 108 5PZ -0.00102 -0.00013 -0.00008 0.00002 -0.00037 + 46 47 48 49 50 + 46 10D+1 0.00300 + 47 10D-1 0.00000 0.00300 + 48 10D+2 0.00000 -0.00418 0.00621 + 49 10D-2 -0.00418 0.00000 0.00000 0.00621 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00066 + 51 11D+1 -0.00118 0.00000 0.00000 0.00124 0.00000 + 52 11D-1 0.00000 -0.00118 0.00124 0.00000 0.00000 + 53 11D+2 0.00000 -0.00269 0.00418 0.00000 0.00000 + 54 11D-2 -0.00269 0.00000 0.00000 0.00418 0.00000 + 55 3 H 1S 0.00000 0.00666 -0.00263 0.00000 -0.00096 + 56 2S 0.00000 0.00135 0.00008 0.00000 -0.00099 + 57 3S 0.00000 0.00021 -0.00054 0.00000 0.00021 + 58 4PX 0.00007 0.00000 0.00000 -0.00001 0.00000 + 59 4PY 0.00000 -0.00028 0.00009 0.00000 0.00001 + 60 4PZ 0.00000 -0.00018 0.00010 0.00000 -0.00012 + 61 5PX -0.00028 0.00000 0.00000 0.00048 0.00000 + 62 5PY 0.00000 0.00048 -0.00054 0.00000 0.00003 + 63 5PZ 0.00000 0.00070 -0.00066 0.00000 -0.00001 + 64 4 H 1S -0.00576 -0.00333 0.00131 0.00228 -0.00096 + 65 2S -0.00117 -0.00067 -0.00004 -0.00007 -0.00099 + 66 3S -0.00018 -0.00010 0.00027 0.00047 0.00021 + 67 4PX -0.00019 -0.00015 0.00004 0.00006 -0.00001 + 68 4PY -0.00015 -0.00002 0.00001 0.00004 0.00000 + 69 4PZ 0.00016 0.00009 -0.00005 -0.00009 -0.00012 + 70 5PX 0.00029 0.00033 -0.00044 -0.00028 -0.00002 + 71 5PY 0.00033 -0.00009 0.00022 -0.00044 -0.00001 + 72 5PZ -0.00060 -0.00035 0.00033 0.00057 -0.00001 + 73 5 H 1S 0.00576 -0.00333 0.00131 -0.00228 -0.00096 + 74 2S 0.00117 -0.00067 -0.00004 0.00007 -0.00099 + 75 3S 0.00018 -0.00010 0.00027 -0.00047 0.00021 + 76 4PX -0.00019 0.00015 -0.00004 0.00006 0.00001 + 77 4PY 0.00015 -0.00002 0.00001 -0.00004 0.00000 + 78 4PZ -0.00016 0.00009 -0.00005 0.00009 -0.00012 + 79 5PX 0.00029 -0.00033 0.00044 -0.00028 0.00002 + 80 5PY -0.00033 -0.00009 0.00022 0.00044 -0.00001 + 81 5PZ 0.00060 -0.00035 0.00033 -0.00057 -0.00001 + 82 6 H 1S 0.00000 0.01910 -0.02862 0.00000 -0.00381 + 83 2S 0.00000 0.00526 -0.00810 0.00000 -0.00207 + 84 3S 0.00000 -0.00044 0.00082 0.00000 -0.00005 + 85 4PX -0.00024 0.00000 0.00000 0.00036 0.00000 + 86 4PY 0.00000 0.00086 -0.00129 0.00000 -0.00025 + 87 4PZ 0.00000 0.00046 -0.00068 0.00000 0.00005 + 88 5PX -0.00004 0.00000 0.00000 0.00019 0.00000 + 89 5PY 0.00000 -0.00059 0.00076 0.00000 -0.00004 + 90 5PZ 0.00000 -0.00113 0.00156 0.00000 -0.00011 + 91 7 H 1S 0.01654 -0.00955 0.01431 -0.02478 -0.00381 + 92 2S 0.00456 -0.00263 0.00405 -0.00702 -0.00207 + 93 3S -0.00038 0.00022 -0.00041 0.00071 -0.00005 + 94 4PX 0.00058 -0.00047 0.00072 -0.00088 -0.00021 + 95 4PY -0.00047 0.00004 -0.00005 0.00072 0.00012 + 96 4PZ 0.00040 -0.00023 0.00034 -0.00059 0.00005 + 97 5PX -0.00045 0.00024 -0.00025 0.00062 -0.00004 + 98 5PY 0.00024 -0.00018 0.00033 -0.00025 0.00002 + 99 5PZ -0.00098 0.00056 -0.00078 0.00135 -0.00011 + 100 8 H 1S -0.01654 -0.00955 0.01431 0.02478 -0.00381 + 101 2S -0.00456 -0.00263 0.00405 0.00702 -0.00207 + 102 3S 0.00038 0.00022 -0.00041 -0.00071 -0.00005 + 103 4PX 0.00058 0.00047 -0.00072 -0.00088 0.00021 + 104 4PY 0.00047 0.00004 -0.00005 -0.00072 0.00012 + 105 4PZ -0.00040 -0.00023 0.00034 0.00059 0.00005 + 106 5PX -0.00045 -0.00024 0.00025 0.00062 0.00004 + 107 5PY -0.00024 -0.00018 0.00033 0.00025 0.00002 + 108 5PZ 0.00098 0.00056 -0.00078 -0.00135 -0.00011 + 51 52 53 54 55 + 51 11D+1 0.00089 + 52 11D-1 0.00000 0.00089 + 53 11D+2 0.00000 0.00060 0.00291 + 54 11D-2 0.00060 0.00000 0.00000 0.00291 + 55 3 H 1S 0.00000 -0.00965 0.00158 0.00000 0.17919 + 56 2S 0.00000 -0.00261 0.00102 0.00000 0.05814 + 57 3S 0.00000 0.00018 -0.00046 0.00000 -0.00082 + 58 4PX -0.00012 0.00000 0.00000 0.00003 0.00000 + 59 4PY 0.00000 0.00043 -0.00009 0.00000 -0.00983 + 60 4PZ 0.00000 0.00024 -0.00001 0.00000 -0.00396 + 61 5PX 0.00002 0.00000 0.00000 0.00035 0.00000 + 62 5PY 0.00000 -0.00033 -0.00028 0.00000 0.00287 + 63 5PZ 0.00000 -0.00061 -0.00027 0.00000 0.00629 + 64 4 H 1S 0.00836 0.00482 -0.00079 -0.00137 -0.01882 + 65 2S 0.00226 0.00130 -0.00051 -0.00088 0.00188 + 66 3S -0.00015 -0.00009 0.00023 0.00040 0.00498 + 67 4PX 0.00029 0.00024 -0.00005 -0.00006 0.00005 + 68 4PY 0.00024 0.00002 0.00000 -0.00005 0.00169 + 69 4PZ -0.00020 -0.00012 0.00001 0.00001 0.00076 + 70 5PX -0.00024 -0.00015 -0.00027 -0.00012 0.00159 + 71 5PY -0.00015 -0.00007 0.00019 -0.00027 0.00186 + 72 5PZ 0.00052 0.00030 0.00013 0.00023 -0.00435 + 73 5 H 1S -0.00836 0.00482 -0.00079 0.00137 -0.01882 + 74 2S -0.00226 0.00130 -0.00051 0.00088 0.00188 + 75 3S 0.00015 -0.00009 0.00023 -0.00040 0.00498 + 76 4PX 0.00029 -0.00024 0.00005 -0.00006 -0.00005 + 77 4PY -0.00024 0.00002 0.00000 0.00005 0.00169 + 78 4PZ 0.00020 -0.00012 0.00001 -0.00001 0.00076 + 79 5PX -0.00024 0.00015 0.00027 -0.00012 -0.00159 + 80 5PY 0.00015 -0.00007 0.00019 0.00027 0.00186 + 81 5PZ -0.00052 0.00030 0.00013 -0.00023 -0.00435 + 82 6 H 1S 0.00000 -0.00541 -0.01939 0.00000 0.01131 + 83 2S 0.00000 -0.00128 -0.00559 0.00000 0.00139 + 84 3S 0.00000 -0.00005 0.00063 0.00000 0.00095 + 85 4PX 0.00006 0.00000 0.00000 0.00025 0.00000 + 86 4PY 0.00000 -0.00023 -0.00088 0.00000 0.00034 + 87 4PZ 0.00000 -0.00014 -0.00046 0.00000 0.00012 + 88 5PX -0.00012 0.00000 0.00000 0.00019 0.00000 + 89 5PY 0.00000 0.00029 0.00046 0.00000 -0.00242 + 90 5PZ 0.00000 0.00046 0.00099 0.00000 -0.00360 + 91 7 H 1S -0.00468 0.00270 0.00970 -0.01680 -0.00024 + 92 2S -0.00111 0.00064 0.00280 -0.00484 0.00387 + 93 3S -0.00004 0.00002 -0.00031 0.00054 -0.00296 + 94 4PX -0.00016 0.00013 0.00049 -0.00060 0.00003 + 95 4PY 0.00013 -0.00001 -0.00003 0.00049 -0.00002 + 96 4PZ -0.00012 0.00007 0.00023 -0.00040 -0.00043 + 97 5PX 0.00018 -0.00018 -0.00012 0.00039 0.00195 + 98 5PY -0.00018 -0.00002 0.00025 -0.00012 0.00111 + 99 5PZ 0.00040 -0.00023 -0.00050 0.00086 0.00059 + 100 8 H 1S 0.00468 0.00270 0.00970 0.01680 -0.00024 + 101 2S 0.00111 0.00064 0.00280 0.00484 0.00387 + 102 3S 0.00004 0.00002 -0.00031 -0.00054 -0.00296 + 103 4PX -0.00016 -0.00013 -0.00049 -0.00060 -0.00003 + 104 4PY -0.00013 -0.00001 -0.00003 -0.00049 -0.00002 + 105 4PZ 0.00012 0.00007 0.00023 0.00040 -0.00043 + 106 5PX 0.00018 0.00018 0.00012 0.00039 -0.00195 + 107 5PY 0.00018 -0.00002 0.00025 0.00012 0.00111 + 108 5PZ -0.00040 -0.00023 -0.00050 -0.00086 0.00059 + 56 57 58 59 60 + 56 2S 0.02059 + 57 3S -0.00009 0.00056 + 58 4PX 0.00000 0.00000 0.00002 + 59 4PY -0.00328 -0.00011 0.00000 0.00060 + 60 4PZ -0.00107 -0.00004 0.00000 0.00023 0.00013 + 61 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 62 5PY 0.00059 -0.00011 0.00000 -0.00011 -0.00008 + 63 5PZ 0.00153 -0.00022 0.00000 -0.00026 -0.00017 + 64 4 H 1S 0.00188 0.00498 -0.00144 -0.00089 0.00076 + 65 2S 0.00433 0.00165 -0.00041 -0.00075 0.00026 + 66 3S 0.00165 0.00029 0.00004 -0.00038 -0.00017 + 67 4PX 0.00044 0.00035 -0.00005 -0.00014 0.00000 + 68 4PY 0.00073 0.00015 -0.00004 -0.00015 -0.00004 + 69 4PZ 0.00026 -0.00017 0.00003 0.00002 0.00002 + 70 5PX 0.00049 0.00004 0.00003 -0.00009 -0.00003 + 71 5PY 0.00062 -0.00005 0.00001 -0.00009 -0.00004 + 72 5PZ -0.00138 0.00002 -0.00008 0.00022 0.00009 + 73 5 H 1S 0.00188 0.00498 0.00144 -0.00089 0.00076 + 74 2S 0.00433 0.00165 0.00041 -0.00075 0.00026 + 75 3S 0.00165 0.00029 -0.00004 -0.00038 -0.00017 + 76 4PX -0.00044 -0.00035 -0.00005 0.00014 0.00000 + 77 4PY 0.00073 0.00015 0.00004 -0.00015 -0.00004 + 78 4PZ 0.00026 -0.00017 -0.00003 0.00002 0.00002 + 79 5PX -0.00049 -0.00004 0.00003 0.00009 0.00003 + 80 5PY 0.00062 -0.00005 -0.00001 -0.00009 -0.00004 + 81 5PZ -0.00138 0.00002 0.00008 0.00022 0.00009 + 82 6 H 1S 0.00139 0.00095 0.00000 -0.00034 -0.00012 + 83 2S 0.00103 -0.00002 0.00000 0.00003 0.00023 + 84 3S -0.00002 -0.00032 0.00000 -0.00001 -0.00007 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY -0.00003 0.00001 0.00000 -0.00001 -0.00001 + 87 4PZ -0.00023 0.00007 0.00000 -0.00001 -0.00005 + 88 5PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 89 5PY -0.00056 -0.00004 0.00000 0.00011 0.00007 + 90 5PZ -0.00084 -0.00018 0.00000 0.00020 0.00012 + 91 7 H 1S 0.00387 -0.00296 0.00001 -0.00004 0.00043 + 92 2S 0.00339 -0.00130 -0.00004 -0.00014 0.00025 + 93 3S -0.00130 -0.00007 0.00003 0.00017 0.00002 + 94 4PX 0.00014 -0.00017 0.00000 -0.00001 0.00001 + 95 4PY -0.00004 0.00006 0.00000 0.00000 0.00000 + 96 4PZ -0.00025 -0.00002 0.00000 0.00001 -0.00003 + 97 5PX 0.00055 -0.00007 -0.00001 -0.00008 -0.00004 + 98 5PY 0.00035 -0.00005 0.00002 -0.00006 -0.00003 + 99 5PZ 0.00006 -0.00008 -0.00003 0.00002 0.00000 + 100 8 H 1S 0.00387 -0.00296 -0.00001 -0.00004 0.00043 + 101 2S 0.00339 -0.00130 0.00004 -0.00014 0.00025 + 102 3S -0.00130 -0.00007 -0.00003 0.00017 0.00002 + 103 4PX -0.00014 0.00017 0.00000 0.00001 -0.00001 + 104 4PY -0.00004 0.00006 0.00000 0.00000 0.00000 + 105 4PZ -0.00025 -0.00002 0.00000 0.00001 -0.00003 + 106 5PX -0.00055 0.00007 -0.00001 0.00008 0.00004 + 107 5PY 0.00035 -0.00005 -0.00002 -0.00006 -0.00003 + 108 5PZ 0.00006 -0.00008 0.00003 0.00002 0.00000 + 61 62 63 64 65 + 61 5PX 0.00005 + 62 5PY 0.00000 0.00016 + 63 5PZ 0.00000 0.00024 0.00047 + 64 4 H 1S -0.00081 -0.00231 -0.00435 0.17919 + 65 2S -0.00029 -0.00074 -0.00138 0.05814 0.02059 + 66 3S 0.00006 -0.00001 0.00002 -0.00082 -0.00009 + 67 4PX -0.00003 -0.00013 -0.00023 0.00851 0.00284 + 68 4PY -0.00002 -0.00003 -0.00004 0.00491 0.00164 + 69 4PZ 0.00002 0.00005 0.00009 -0.00396 -0.00107 + 70 5PX 0.00000 0.00005 0.00008 -0.00249 -0.00051 + 71 5PY -0.00003 0.00001 0.00006 -0.00144 -0.00030 + 72 5PZ -0.00001 -0.00010 -0.00017 0.00629 0.00153 + 73 5 H 1S 0.00081 -0.00231 -0.00435 -0.01882 0.00188 + 74 2S 0.00029 -0.00074 -0.00138 0.00188 0.00433 + 75 3S -0.00006 -0.00001 0.00002 0.00498 0.00165 + 76 4PX -0.00003 0.00013 0.00023 -0.00149 -0.00085 + 77 4PY 0.00002 -0.00003 -0.00004 -0.00080 0.00002 + 78 4PZ -0.00002 0.00005 0.00009 0.00076 0.00026 + 79 5PX 0.00000 -0.00005 -0.00008 -0.00240 -0.00078 + 80 5PY 0.00003 0.00001 0.00006 0.00045 0.00011 + 81 5PZ 0.00001 -0.00010 -0.00017 -0.00435 -0.00138 + 82 6 H 1S 0.00000 0.00242 0.00360 -0.00024 0.00387 + 83 2S 0.00000 0.00056 0.00084 0.00387 0.00339 + 84 3S 0.00000 0.00004 0.00018 -0.00296 -0.00130 + 85 4PX 0.00003 0.00000 0.00000 0.00001 -0.00004 + 86 4PY 0.00000 0.00011 0.00020 0.00004 0.00014 + 87 4PZ 0.00000 0.00007 0.00012 -0.00043 -0.00025 + 88 5PX 0.00004 0.00000 0.00000 -0.00193 -0.00058 + 89 5PY 0.00000 -0.00011 -0.00018 0.00113 0.00031 + 90 5PZ 0.00000 -0.00018 -0.00025 0.00059 0.00006 + 91 7 H 1S -0.00193 -0.00113 -0.00059 -0.00024 0.00387 + 92 2S -0.00058 -0.00031 -0.00006 0.00387 0.00339 + 93 3S 0.00008 0.00004 0.00008 -0.00296 -0.00130 + 94 4PX -0.00007 -0.00005 0.00001 0.00003 0.00010 + 95 4PY 0.00006 0.00000 -0.00003 -0.00001 -0.00011 + 96 4PZ -0.00004 -0.00002 0.00000 -0.00043 -0.00025 + 97 5PX 0.00004 0.00007 0.00013 0.00001 -0.00002 + 98 5PY 0.00000 0.00000 0.00003 -0.00224 -0.00065 + 99 5PZ 0.00009 0.00010 0.00016 0.00059 0.00006 + 100 8 H 1S 0.00193 -0.00113 -0.00059 0.01131 0.00139 + 101 2S 0.00058 -0.00031 -0.00006 0.00139 0.00103 + 102 3S -0.00008 0.00004 0.00008 0.00095 -0.00002 + 103 4PX -0.00007 0.00005 -0.00001 -0.00029 0.00003 + 104 4PY -0.00006 0.00000 -0.00003 -0.00017 0.00002 + 105 4PZ 0.00004 -0.00002 0.00000 0.00012 -0.00023 + 106 5PX 0.00004 -0.00007 -0.00013 0.00210 0.00049 + 107 5PY 0.00000 0.00000 0.00003 0.00121 0.00028 + 108 5PZ -0.00009 0.00010 0.00016 -0.00360 -0.00084 + 66 67 68 69 70 + 66 3S 0.00056 + 67 4PX 0.00010 0.00046 + 68 4PY 0.00006 0.00025 0.00017 + 69 4PZ -0.00004 -0.00020 -0.00012 0.00013 + 70 5PX 0.00009 -0.00008 -0.00005 0.00007 0.00013 + 71 5PY 0.00005 -0.00005 -0.00002 0.00004 0.00005 + 72 5PZ -0.00022 0.00023 0.00013 -0.00017 -0.00021 + 73 5 H 1S 0.00498 0.00149 -0.00080 0.00076 0.00240 + 74 2S 0.00165 0.00085 0.00002 0.00026 0.00078 + 75 3S 0.00029 0.00031 0.00023 -0.00017 -0.00002 + 76 4PX -0.00031 -0.00021 -0.00005 0.00004 -0.00009 + 77 4PY 0.00023 0.00005 0.00000 0.00002 0.00009 + 78 4PZ -0.00017 -0.00004 0.00002 0.00002 -0.00005 + 79 5PX 0.00002 -0.00009 -0.00009 0.00005 0.00002 + 80 5PY 0.00006 0.00001 0.00004 -0.00001 -0.00004 + 81 5PZ 0.00002 -0.00015 -0.00017 0.00009 0.00009 + 82 6 H 1S -0.00296 0.00003 0.00002 0.00043 0.00195 + 83 2S -0.00130 0.00014 0.00004 0.00025 0.00055 + 84 3S -0.00007 -0.00017 -0.00006 0.00002 -0.00007 + 85 4PX 0.00003 0.00000 0.00000 0.00000 -0.00001 + 86 4PY -0.00017 0.00001 0.00000 0.00001 0.00008 + 87 4PZ -0.00002 -0.00001 0.00000 -0.00003 0.00004 + 88 5PX 0.00008 -0.00007 -0.00006 0.00004 0.00004 + 89 5PY -0.00004 0.00005 0.00000 -0.00002 -0.00007 + 90 5PZ -0.00008 -0.00001 -0.00003 0.00000 -0.00013 + 91 7 H 1S -0.00296 0.00003 0.00001 0.00043 0.00001 + 92 2S -0.00130 0.00010 0.00011 0.00025 -0.00002 + 93 3S -0.00007 -0.00014 -0.00011 0.00002 0.00000 + 94 4PX -0.00014 0.00001 0.00001 0.00000 -0.00002 + 95 4PY 0.00011 -0.00001 0.00000 0.00000 -0.00002 + 96 4PZ -0.00002 0.00000 0.00000 -0.00003 0.00000 + 97 5PX 0.00000 -0.00002 0.00002 0.00000 -0.00002 + 98 5PY 0.00008 -0.00008 -0.00005 0.00005 0.00003 + 99 5PZ -0.00008 -0.00003 0.00001 0.00000 -0.00004 + 100 8 H 1S 0.00095 0.00029 0.00017 -0.00012 -0.00210 + 101 2S -0.00002 -0.00003 -0.00002 0.00023 -0.00049 + 102 3S -0.00032 0.00001 0.00000 -0.00007 -0.00004 + 103 4PX -0.00001 -0.00001 -0.00001 0.00001 0.00009 + 104 4PY 0.00000 -0.00001 0.00000 0.00001 0.00004 + 105 4PZ 0.00007 0.00001 0.00001 -0.00005 -0.00006 + 106 5PX 0.00004 0.00009 0.00004 -0.00006 -0.00008 + 107 5PY 0.00002 0.00004 0.00005 -0.00004 -0.00006 + 108 5PZ -0.00018 -0.00017 -0.00010 0.00012 0.00016 + 71 72 73 74 75 + 71 5PY 0.00008 + 72 5PZ -0.00012 0.00047 + 73 5 H 1S 0.00045 -0.00435 0.17919 + 74 2S 0.00011 -0.00138 0.05814 0.02059 + 75 3S 0.00006 0.00002 -0.00082 -0.00009 0.00056 + 76 4PX -0.00001 0.00015 -0.00851 -0.00284 -0.00010 + 77 4PY 0.00004 -0.00017 0.00491 0.00164 0.00006 + 78 4PZ -0.00001 0.00009 -0.00396 -0.00107 -0.00004 + 79 5PX 0.00004 -0.00009 0.00249 0.00051 -0.00009 + 80 5PY -0.00001 0.00004 -0.00144 -0.00030 0.00005 + 81 5PZ 0.00004 -0.00017 0.00629 0.00153 -0.00022 + 82 6 H 1S -0.00111 -0.00059 -0.00024 0.00387 -0.00296 + 83 2S -0.00035 -0.00006 0.00387 0.00339 -0.00130 + 84 3S 0.00005 0.00008 -0.00296 -0.00130 -0.00007 + 85 4PX -0.00002 0.00003 -0.00001 0.00004 -0.00003 + 86 4PY -0.00006 0.00002 0.00004 0.00014 -0.00017 + 87 4PZ -0.00003 0.00000 -0.00043 -0.00025 -0.00002 + 88 5PX 0.00000 -0.00009 0.00193 0.00058 -0.00008 + 89 5PY 0.00000 0.00010 0.00113 0.00031 -0.00004 + 90 5PZ 0.00003 0.00016 0.00059 0.00006 -0.00008 + 91 7 H 1S 0.00224 -0.00059 0.01131 0.00139 0.00095 + 92 2S 0.00065 -0.00006 0.00139 0.00103 -0.00002 + 93 3S -0.00008 0.00008 0.00095 -0.00002 -0.00032 + 94 4PX 0.00008 0.00003 0.00029 -0.00003 0.00001 + 95 4PY -0.00005 0.00001 -0.00017 0.00002 0.00000 + 96 4PZ 0.00005 0.00000 0.00012 -0.00023 0.00007 + 97 5PX -0.00003 0.00004 -0.00210 -0.00049 -0.00004 + 98 5PY 0.00006 -0.00012 0.00121 0.00028 0.00002 + 99 5PZ -0.00012 0.00016 -0.00360 -0.00084 -0.00018 + 100 8 H 1S -0.00121 0.00360 -0.00024 0.00387 -0.00296 + 101 2S -0.00028 0.00084 0.00387 0.00339 -0.00130 + 102 3S -0.00002 0.00018 -0.00296 -0.00130 -0.00007 + 103 4PX 0.00004 -0.00017 -0.00003 -0.00010 0.00014 + 104 4PY 0.00005 -0.00010 -0.00001 -0.00011 0.00011 + 105 4PZ -0.00004 0.00012 -0.00043 -0.00025 -0.00002 + 106 5PX -0.00006 0.00016 -0.00001 0.00002 0.00000 + 107 5PY 0.00000 0.00009 -0.00224 -0.00065 0.00008 + 108 5PZ 0.00009 -0.00025 0.00059 0.00006 -0.00008 + 76 77 78 79 80 + 76 4PX 0.00046 + 77 4PY -0.00025 0.00017 + 78 4PZ 0.00020 -0.00012 0.00013 + 79 5PX -0.00008 0.00005 -0.00007 0.00013 + 80 5PY 0.00005 -0.00002 0.00004 -0.00005 0.00008 + 81 5PZ -0.00023 0.00013 -0.00017 0.00021 -0.00012 + 82 6 H 1S -0.00003 0.00002 0.00043 -0.00195 -0.00111 + 83 2S -0.00014 0.00004 0.00025 -0.00055 -0.00035 + 84 3S 0.00017 -0.00006 0.00002 0.00007 0.00005 + 85 4PX 0.00000 0.00000 0.00000 -0.00001 0.00002 + 86 4PY -0.00001 0.00000 0.00001 -0.00008 -0.00006 + 87 4PZ 0.00001 0.00000 -0.00003 -0.00004 -0.00003 + 88 5PX -0.00007 0.00006 -0.00004 0.00004 0.00000 + 89 5PY -0.00005 0.00000 -0.00002 0.00007 0.00000 + 90 5PZ 0.00001 -0.00003 0.00000 0.00013 0.00003 + 91 7 H 1S -0.00029 0.00017 -0.00012 0.00210 -0.00121 + 92 2S 0.00003 -0.00002 0.00023 0.00049 -0.00028 + 93 3S -0.00001 0.00000 -0.00007 0.00004 -0.00002 + 94 4PX -0.00001 0.00001 -0.00001 0.00009 -0.00004 + 95 4PY 0.00001 0.00000 0.00001 -0.00004 0.00005 + 96 4PZ -0.00001 0.00001 -0.00005 0.00006 -0.00004 + 97 5PX 0.00009 -0.00004 0.00006 -0.00008 0.00006 + 98 5PY -0.00004 0.00005 -0.00004 0.00006 0.00000 + 99 5PZ 0.00017 -0.00010 0.00012 -0.00016 0.00009 + 100 8 H 1S -0.00003 0.00001 0.00043 -0.00001 0.00224 + 101 2S -0.00010 0.00011 0.00025 0.00002 0.00065 + 102 3S 0.00014 -0.00011 0.00002 0.00000 -0.00008 + 103 4PX 0.00001 -0.00001 0.00000 -0.00002 -0.00008 + 104 4PY 0.00001 0.00000 0.00000 0.00002 -0.00005 + 105 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00005 + 106 5PX -0.00002 -0.00002 0.00000 -0.00002 0.00003 + 107 5PY 0.00008 -0.00005 0.00005 -0.00003 0.00006 + 108 5PZ 0.00003 0.00001 0.00000 0.00004 -0.00012 + 81 82 83 84 85 + 81 5PZ 0.00047 + 82 6 H 1S -0.00059 0.17919 + 83 2S -0.00006 0.05814 0.02059 + 84 3S 0.00008 -0.00082 -0.00009 0.00056 + 85 4PX -0.00003 0.00000 0.00000 0.00000 0.00002 + 86 4PY 0.00002 0.00983 0.00328 0.00011 0.00000 + 87 4PZ 0.00000 0.00396 0.00107 0.00004 0.00000 + 88 5PX 0.00009 0.00000 0.00000 0.00000 0.00001 + 89 5PY 0.00010 -0.00287 -0.00059 0.00011 0.00000 + 90 5PZ 0.00016 -0.00629 -0.00153 0.00022 0.00000 + 91 7 H 1S 0.00360 -0.01882 0.00188 0.00498 -0.00144 + 92 2S 0.00084 0.00188 0.00433 0.00165 -0.00041 + 93 3S 0.00018 0.00498 0.00165 0.00029 0.00004 + 94 4PX 0.00017 0.00005 0.00044 0.00035 -0.00005 + 95 4PY -0.00010 -0.00169 -0.00073 -0.00015 0.00004 + 96 4PZ 0.00012 -0.00076 -0.00026 0.00017 -0.00003 + 97 5PX -0.00016 0.00159 0.00049 0.00004 0.00003 + 98 5PY 0.00009 -0.00186 -0.00062 0.00005 -0.00001 + 99 5PZ -0.00025 0.00435 0.00138 -0.00002 0.00008 + 100 8 H 1S -0.00059 -0.01882 0.00188 0.00498 0.00144 + 101 2S -0.00006 0.00188 0.00433 0.00165 0.00041 + 102 3S 0.00008 0.00498 0.00165 0.00029 -0.00004 + 103 4PX -0.00003 -0.00005 -0.00044 -0.00035 -0.00005 + 104 4PY 0.00001 -0.00169 -0.00073 -0.00015 -0.00004 + 105 4PZ 0.00000 -0.00076 -0.00026 0.00017 0.00003 + 106 5PX -0.00004 -0.00159 -0.00049 -0.00004 0.00003 + 107 5PY -0.00012 -0.00186 -0.00062 0.00005 0.00001 + 108 5PZ 0.00016 0.00435 0.00138 -0.00002 -0.00008 + 86 87 88 89 90 + 86 4PY 0.00060 + 87 4PZ 0.00023 0.00013 + 88 5PX 0.00000 0.00000 0.00005 + 89 5PY -0.00011 -0.00008 0.00000 0.00016 + 90 5PZ -0.00026 -0.00017 0.00000 0.00024 0.00047 + 91 7 H 1S 0.00089 -0.00076 -0.00081 0.00231 0.00435 + 92 2S 0.00075 -0.00026 -0.00029 0.00074 0.00138 + 93 3S 0.00038 0.00017 0.00006 0.00001 -0.00002 + 94 4PX 0.00014 0.00000 -0.00003 0.00013 0.00023 + 95 4PY -0.00015 -0.00004 0.00002 -0.00003 -0.00004 + 96 4PZ 0.00002 0.00002 -0.00002 0.00005 0.00009 + 97 5PX 0.00009 0.00003 0.00000 -0.00005 -0.00008 + 98 5PY -0.00009 -0.00004 0.00003 0.00001 0.00006 + 99 5PZ 0.00022 0.00009 0.00001 -0.00010 -0.00017 + 100 8 H 1S 0.00089 -0.00076 0.00081 0.00231 0.00435 + 101 2S 0.00075 -0.00026 0.00029 0.00074 0.00138 + 102 3S 0.00038 0.00017 -0.00006 0.00001 -0.00002 + 103 4PX -0.00014 0.00000 -0.00003 -0.00013 -0.00023 + 104 4PY -0.00015 -0.00004 -0.00002 -0.00003 -0.00004 + 105 4PZ 0.00002 0.00002 0.00002 0.00005 0.00009 + 106 5PX -0.00009 -0.00003 0.00000 0.00005 0.00008 + 107 5PY -0.00009 -0.00004 -0.00003 0.00001 0.00006 + 108 5PZ 0.00022 0.00009 -0.00001 -0.00010 -0.00017 + 91 92 93 94 95 + 91 7 H 1S 0.17919 + 92 2S 0.05814 0.02059 + 93 3S -0.00082 -0.00009 0.00056 + 94 4PX 0.00851 0.00284 0.00010 0.00046 + 95 4PY -0.00491 -0.00164 -0.00006 -0.00025 0.00017 + 96 4PZ 0.00396 0.00107 0.00004 0.00020 -0.00012 + 97 5PX -0.00249 -0.00051 0.00009 -0.00008 0.00005 + 98 5PY 0.00144 0.00030 -0.00005 0.00005 -0.00002 + 99 5PZ -0.00629 -0.00153 0.00022 -0.00023 0.00013 + 100 8 H 1S -0.01882 0.00188 0.00498 0.00149 0.00080 + 101 2S 0.00188 0.00433 0.00165 0.00085 -0.00002 + 102 3S 0.00498 0.00165 0.00029 0.00031 -0.00023 + 103 4PX -0.00149 -0.00085 -0.00031 -0.00021 0.00005 + 104 4PY 0.00080 -0.00002 -0.00023 -0.00005 0.00000 + 105 4PZ -0.00076 -0.00026 0.00017 0.00004 0.00002 + 106 5PX -0.00240 -0.00078 0.00002 -0.00009 0.00009 + 107 5PY -0.00045 -0.00011 -0.00006 -0.00001 0.00004 + 108 5PZ 0.00435 0.00138 -0.00002 0.00015 -0.00017 + 96 97 98 99 100 + 96 4PZ 0.00013 + 97 5PX -0.00007 0.00013 + 98 5PY 0.00004 -0.00005 0.00008 + 99 5PZ -0.00017 0.00021 -0.00012 0.00047 + 100 8 H 1S -0.00076 0.00240 -0.00045 0.00435 0.17919 + 101 2S -0.00026 0.00078 -0.00011 0.00138 0.05814 + 102 3S 0.00017 -0.00002 -0.00006 -0.00002 -0.00082 + 103 4PX -0.00004 -0.00009 0.00001 -0.00015 -0.00851 + 104 4PY 0.00002 -0.00009 0.00004 -0.00017 -0.00491 + 105 4PZ 0.00002 0.00005 -0.00001 0.00009 0.00396 + 106 5PX -0.00005 0.00002 -0.00004 0.00009 0.00249 + 107 5PY -0.00001 0.00004 -0.00001 0.00004 0.00144 + 108 5PZ 0.00009 -0.00009 0.00004 -0.00017 -0.00629 + 101 102 103 104 105 + 101 2S 0.02059 + 102 3S -0.00009 0.00056 + 103 4PX -0.00284 -0.00010 0.00046 + 104 4PY -0.00164 -0.00006 0.00025 0.00017 + 105 4PZ 0.00107 0.00004 -0.00020 -0.00012 0.00013 + 106 5PX 0.00051 -0.00009 -0.00008 -0.00005 0.00007 + 107 5PY 0.00030 -0.00005 -0.00005 -0.00002 0.00004 + 108 5PZ -0.00153 0.00022 0.00023 0.00013 -0.00017 + 106 107 108 + 106 5PX 0.00013 + 107 5PY 0.00005 0.00008 + 108 5PZ -0.00021 -0.00012 0.00047 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.14960 + 2 2S -0.15084 2.24271 + 3 3S -0.00077 -0.01910 0.34377 + 4 4S 0.00146 -0.04761 0.15388 0.11035 + 5 5S -0.00024 0.00785 -0.03833 -0.03065 0.01869 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00001 -0.00002 + 29 2S 0.00000 0.00000 -0.00022 -0.00022 0.00110 + 30 3S 0.00000 -0.00022 0.00331 0.01375 0.00655 + 31 4S 0.00001 -0.00022 0.01375 0.02117 0.00000 + 32 5S -0.00002 0.00110 0.00655 0.00000 -0.00657 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 -0.00043 -0.00090 0.00035 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00002 -0.00087 0.01802 0.01835 -0.00428 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00004 -0.00031 0.04118 0.03264 -0.01048 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ -0.00001 0.00050 -0.00055 -0.00091 0.00028 + 45 10D 0 0.00002 -0.00086 0.00821 0.00405 -0.00041 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00003 0.00139 0.00436 0.00219 -0.00048 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00006 -0.00251 0.03655 0.02000 -0.00704 + 56 2S 0.00014 -0.00418 0.02356 0.01152 -0.00548 + 57 3S 0.00005 -0.00179 0.00595 0.00530 -0.00325 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PY 0.00001 -0.00034 0.00309 0.00086 -0.00011 + 60 4PZ 0.00000 -0.00006 0.00050 0.00017 -0.00002 + 61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PY 0.00004 -0.00100 0.00076 0.00029 -0.00007 + 63 5PZ 0.00000 0.00004 0.00035 0.00001 -0.00005 + 64 4 H 1S 0.00006 -0.00251 0.03655 0.02000 -0.00704 + 65 2S 0.00014 -0.00418 0.02356 0.01152 -0.00548 + 66 3S 0.00005 -0.00179 0.00595 0.00530 -0.00325 + 67 4PX 0.00000 -0.00025 0.00232 0.00065 -0.00008 + 68 4PY 0.00000 -0.00008 0.00077 0.00022 -0.00003 + 69 4PZ 0.00000 -0.00006 0.00050 0.00017 -0.00002 + 70 5PX 0.00003 -0.00075 0.00057 0.00021 -0.00006 + 71 5PY 0.00001 -0.00025 0.00019 0.00007 -0.00002 + 72 5PZ 0.00000 0.00004 0.00035 0.00001 -0.00005 + 73 5 H 1S 0.00006 -0.00251 0.03655 0.02000 -0.00704 + 74 2S 0.00014 -0.00418 0.02356 0.01152 -0.00548 + 75 3S 0.00005 -0.00179 0.00595 0.00530 -0.00325 + 76 4PX 0.00000 -0.00025 0.00232 0.00065 -0.00008 + 77 4PY 0.00000 -0.00008 0.00077 0.00022 -0.00003 + 78 4PZ 0.00000 -0.00006 0.00050 0.00017 -0.00002 + 79 5PX 0.00003 -0.00075 0.00057 0.00021 -0.00006 + 80 5PY 0.00001 -0.00025 0.00019 0.00007 -0.00002 + 81 5PZ 0.00000 0.00004 0.00035 0.00001 -0.00005 + 82 6 H 1S 0.00000 0.00000 -0.00006 -0.00019 0.00225 + 83 2S 0.00000 0.00008 -0.00092 -0.00144 0.00308 + 84 3S 0.00000 0.00002 -0.00057 0.00010 0.00093 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00001 0.00002 + 87 4PZ 0.00000 0.00000 0.00000 0.00005 0.00000 + 88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 5PY 0.00000 0.00001 -0.00004 -0.00006 0.00004 + 90 5PZ 0.00000 0.00002 -0.00046 -0.00047 0.00024 + 91 7 H 1S 0.00000 0.00000 -0.00006 -0.00019 0.00225 + 92 2S 0.00000 0.00008 -0.00092 -0.00144 0.00308 + 93 3S 0.00000 0.00002 -0.00057 0.00010 0.00093 + 94 4PX 0.00000 0.00000 0.00000 0.00001 0.00002 + 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 96 4PZ 0.00000 0.00000 0.00000 0.00005 0.00000 + 97 5PX 0.00000 0.00001 -0.00003 -0.00005 0.00003 + 98 5PY 0.00000 0.00000 -0.00001 -0.00002 0.00001 + 99 5PZ 0.00000 0.00002 -0.00046 -0.00047 0.00024 + 100 8 H 1S 0.00000 0.00000 -0.00006 -0.00019 0.00225 + 101 2S 0.00000 0.00008 -0.00092 -0.00144 0.00308 + 102 3S 0.00000 0.00002 -0.00057 0.00010 0.00093 + 103 4PX 0.00000 0.00000 0.00000 0.00001 0.00002 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 105 4PZ 0.00000 0.00000 0.00000 0.00005 0.00000 + 106 5PX 0.00000 0.00001 -0.00003 -0.00005 0.00003 + 107 5PY 0.00000 0.00000 -0.00001 -0.00002 0.00001 + 108 5PZ 0.00000 0.00002 -0.00046 -0.00047 0.00024 + 6 7 8 9 10 + 6 6PX 2.02754 + 7 6PY 0.00000 2.02754 + 8 6PZ 0.00000 0.00000 2.02867 + 9 7PX -0.01893 0.00000 0.00000 0.22279 + 10 7PY 0.00000 -0.01893 0.00000 0.00000 0.22279 + 11 7PZ 0.00000 0.00000 -0.02069 0.00000 0.00000 + 12 8PX -0.00737 0.00000 0.00000 0.12613 0.00000 + 13 8PY 0.00000 -0.00737 0.00000 0.00000 0.12613 + 14 8PZ 0.00000 0.00000 -0.00688 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00110 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00110 + 17 9PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00043 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00090 0.00000 0.00000 + 32 5S 0.00000 0.00000 0.00035 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX -0.00001 0.00000 0.00000 0.00042 0.00000 + 37 7PY 0.00000 -0.00001 0.00000 0.00000 0.00042 + 38 7PZ 0.00000 0.00000 -0.00159 0.00000 0.00000 + 39 8PX 0.00034 0.00000 0.00000 -0.00643 0.00000 + 40 8PY 0.00000 0.00034 0.00000 0.00000 -0.00643 + 41 8PZ 0.00000 0.00000 -0.00188 0.00000 0.00000 + 42 9PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 43 9PY 0.00000 0.00001 0.00000 0.00000 0.00001 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00091 0.00000 0.00000 + 46 10D+1 -0.00005 0.00000 0.00000 0.00148 0.00000 + 47 10D-1 0.00000 -0.00005 0.00000 0.00000 0.00148 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00009 0.00000 0.00000 + 51 11D+1 0.00040 0.00000 0.00000 -0.00583 0.00000 + 52 11D-1 0.00000 0.00040 0.00000 0.00000 -0.00583 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00000 -0.00390 -0.00053 0.00000 0.08964 + 56 2S 0.00000 -0.00210 -0.00060 0.00000 0.02474 + 57 3S 0.00000 -0.00001 -0.00001 0.00000 -0.00067 + 58 4PX -0.00001 0.00000 0.00000 0.00045 0.00000 + 59 4PY 0.00000 -0.00019 -0.00005 0.00000 0.00311 + 60 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00093 + 61 5PX -0.00013 0.00000 0.00000 0.00074 0.00000 + 62 5PY 0.00000 -0.00020 -0.00018 0.00000 -0.00081 + 63 5PZ 0.00000 0.00014 0.00012 0.00000 -0.00249 + 64 4 H 1S -0.00293 -0.00098 -0.00053 0.06723 0.02241 + 65 2S -0.00158 -0.00053 -0.00060 0.01855 0.00618 + 66 3S -0.00001 0.00000 -0.00001 -0.00050 -0.00017 + 67 4PX -0.00009 -0.00006 -0.00003 0.00132 0.00113 + 68 4PY -0.00006 0.00000 -0.00001 0.00113 -0.00002 + 69 4PZ -0.00004 -0.00001 0.00000 0.00069 0.00023 + 70 5PX -0.00005 -0.00013 -0.00014 0.00001 -0.00043 + 71 5PY -0.00013 -0.00002 -0.00005 -0.00043 0.00078 + 72 5PZ 0.00011 0.00004 0.00012 -0.00187 -0.00062 + 73 5 H 1S -0.00293 -0.00098 -0.00053 0.06723 0.02241 + 74 2S -0.00158 -0.00053 -0.00060 0.01855 0.00618 + 75 3S -0.00001 0.00000 -0.00001 -0.00050 -0.00017 + 76 4PX -0.00009 -0.00006 -0.00003 0.00132 0.00113 + 77 4PY -0.00006 0.00000 -0.00001 0.00113 -0.00002 + 78 4PZ -0.00004 -0.00001 0.00000 0.00069 0.00023 + 79 5PX -0.00005 -0.00013 -0.00014 0.00001 -0.00043 + 80 5PY -0.00013 -0.00002 -0.00005 -0.00043 0.00078 + 81 5PZ 0.00011 0.00004 0.00012 -0.00187 -0.00062 + 82 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 83 2S 0.00000 -0.00001 0.00007 0.00000 0.00019 + 84 3S 0.00000 0.00001 -0.00004 0.00000 -0.00021 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 5PX 0.00000 0.00000 0.00000 0.00011 0.00000 + 89 5PY 0.00000 0.00000 0.00001 0.00000 0.00003 + 90 5PZ 0.00000 -0.00001 0.00001 0.00000 0.00031 + 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 2S 0.00000 0.00000 0.00007 0.00014 0.00005 + 93 3S 0.00000 0.00000 -0.00004 -0.00016 -0.00005 + 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 5PX 0.00000 0.00000 0.00001 0.00000 0.00005 + 98 5PY 0.00000 0.00000 0.00000 0.00005 0.00004 + 99 5PZ -0.00001 0.00000 0.00001 0.00023 0.00008 + 100 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 2S 0.00000 0.00000 0.00007 0.00014 0.00005 + 102 3S 0.00000 0.00000 -0.00004 -0.00016 -0.00005 + 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 5PX 0.00000 0.00000 0.00001 0.00000 0.00005 + 107 5PY 0.00000 0.00000 0.00000 0.00005 0.00004 + 108 5PZ -0.00001 0.00000 0.00001 0.00023 0.00008 + 11 12 13 14 15 + 11 7PZ 0.24420 + 12 8PX 0.00000 0.18731 + 13 8PY 0.00000 0.00000 0.18731 + 14 8PZ 0.10446 0.00000 0.00000 0.11489 + 15 9PX 0.00000 0.00300 0.00000 0.00000 0.00013 + 16 9PY 0.00000 0.00000 0.00300 0.00000 0.00000 + 17 9PZ -0.00081 0.00000 0.00000 -0.00148 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00002 0.00000 0.00000 0.00004 0.00000 + 29 2S -0.00087 0.00000 0.00000 -0.00031 0.00000 + 30 3S 0.01802 0.00000 0.00000 0.04118 0.00000 + 31 4S 0.01835 0.00000 0.00000 0.03264 0.00000 + 32 5S -0.00428 0.00000 0.00000 -0.01048 0.00000 + 33 6PX 0.00000 0.00034 0.00000 0.00000 0.00001 + 34 6PY 0.00000 0.00000 0.00034 0.00000 0.00000 + 35 6PZ -0.00159 0.00000 0.00000 -0.00188 0.00000 + 36 7PX 0.00000 -0.00643 0.00000 0.00000 0.00001 + 37 7PY 0.00000 0.00000 -0.00643 0.00000 0.00000 + 38 7PZ 0.05318 0.00000 0.00000 0.03837 0.00000 + 39 8PX 0.00000 -0.03217 0.00000 0.00000 -0.00043 + 40 8PY 0.00000 0.00000 -0.03217 0.00000 0.00000 + 41 8PZ 0.03837 0.00000 0.00000 0.02592 0.00000 + 42 9PX 0.00000 -0.00043 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 -0.00043 0.00000 0.00000 + 44 9PZ 0.00004 0.00000 0.00000 0.00026 0.00000 + 45 10D 0 0.01454 0.00000 0.00000 0.00229 0.00000 + 46 10D+1 0.00000 0.00343 0.00000 0.00000 0.00001 + 47 10D-1 0.00000 0.00000 0.00343 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00148 0.00000 0.00000 -0.00082 0.00000 + 51 11D+1 0.00000 -0.00992 0.00000 0.00000 -0.00011 + 52 11D-1 0.00000 0.00000 -0.00992 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.01216 0.00000 0.09360 0.01046 0.00000 + 56 2S 0.00711 0.00000 0.03621 0.00839 0.00000 + 57 3S -0.00002 0.00000 -0.00149 0.00003 0.00000 + 58 4PX 0.00000 0.00045 0.00000 0.00000 0.00000 + 59 4PY 0.00081 0.00000 0.00013 0.00026 0.00000 + 60 4PZ 0.00020 0.00000 0.00035 0.00019 0.00000 + 61 5PX 0.00000 0.00052 0.00000 0.00000 0.00002 + 62 5PY 0.00025 0.00000 0.00098 0.00016 0.00000 + 63 5PZ -0.00081 0.00000 -0.00212 -0.00112 0.00000 + 64 4 H 1S 0.01216 0.07020 0.02340 0.01046 0.00077 + 65 2S 0.00711 0.02716 0.00905 0.00839 0.00047 + 66 3S -0.00002 -0.00112 -0.00037 0.00003 -0.00005 + 67 4PX 0.00061 -0.00021 0.00042 0.00020 -0.00001 + 68 4PY 0.00020 0.00042 -0.00005 0.00007 0.00000 + 69 4PZ 0.00020 0.00026 0.00009 0.00019 0.00000 + 70 5PX 0.00019 0.00134 -0.00047 0.00012 0.00004 + 71 5PY 0.00006 -0.00047 0.00111 0.00004 0.00000 + 72 5PZ -0.00081 -0.00159 -0.00053 -0.00112 -0.00001 + 73 5 H 1S 0.01216 0.07020 0.02340 0.01046 0.00077 + 74 2S 0.00711 0.02716 0.00905 0.00839 0.00047 + 75 3S -0.00002 -0.00112 -0.00037 0.00003 -0.00005 + 76 4PX 0.00061 -0.00021 0.00042 0.00020 -0.00001 + 77 4PY 0.00020 0.00042 -0.00005 0.00007 0.00000 + 78 4PZ 0.00020 0.00026 0.00009 0.00019 0.00000 + 79 5PX 0.00019 0.00134 -0.00047 0.00012 0.00004 + 80 5PY 0.00006 -0.00047 0.00111 0.00004 0.00000 + 81 5PZ -0.00081 -0.00159 -0.00053 -0.00112 -0.00001 + 82 6 H 1S -0.00016 0.00000 -0.00271 -0.00181 0.00000 + 83 2S -0.00206 0.00000 -0.00121 -0.00537 0.00000 + 84 3S 0.00050 0.00000 -0.00044 0.00133 0.00000 + 85 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 87 4PZ 0.00001 0.00000 -0.00006 0.00016 0.00000 + 88 5PX 0.00000 0.00044 0.00000 0.00000 0.00002 + 89 5PY -0.00004 0.00000 -0.00016 -0.00009 0.00000 + 90 5PZ -0.00008 0.00000 0.00135 -0.00004 0.00000 + 91 7 H 1S -0.00016 -0.00203 -0.00068 -0.00181 -0.00001 + 92 2S -0.00206 -0.00091 -0.00030 -0.00537 0.00002 + 93 3S 0.00050 -0.00033 -0.00011 0.00133 -0.00003 + 94 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 95 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 96 4PZ 0.00001 -0.00005 -0.00002 0.00016 0.00000 + 97 5PX -0.00003 -0.00016 0.00015 -0.00007 -0.00001 + 98 5PY -0.00001 0.00015 0.00014 -0.00002 0.00000 + 99 5PZ -0.00008 0.00102 0.00034 -0.00004 0.00001 + 100 8 H 1S -0.00016 -0.00203 -0.00068 -0.00181 -0.00001 + 101 2S -0.00206 -0.00091 -0.00030 -0.00537 0.00002 + 102 3S 0.00050 -0.00033 -0.00011 0.00133 -0.00003 + 103 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 104 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 105 4PZ 0.00001 -0.00005 -0.00002 0.00016 0.00000 + 106 5PX -0.00003 -0.00016 0.00015 -0.00007 -0.00001 + 107 5PY -0.00001 0.00015 0.00014 -0.00002 0.00000 + 108 5PZ -0.00008 0.00102 0.00034 -0.00004 0.00001 + 16 17 18 19 20 + 16 9PY 0.00013 + 17 9PZ 0.00000 0.00010 + 18 10D 0 0.00000 0.00000 0.01438 + 19 10D+1 0.00000 0.00000 0.00000 0.00599 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00599 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00223 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00129 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00129 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 -0.00001 0.00002 0.00000 0.00000 + 29 2S 0.00000 0.00050 -0.00086 0.00000 0.00000 + 30 3S 0.00000 -0.00055 0.00821 0.00000 0.00000 + 31 4S 0.00000 -0.00091 0.00405 0.00000 0.00000 + 32 5S 0.00000 0.00028 -0.00041 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 34 6PY 0.00001 0.00000 0.00000 0.00000 -0.00005 + 35 6PZ 0.00000 0.00000 -0.00091 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00148 0.00000 + 37 7PY 0.00001 0.00000 0.00000 0.00000 0.00148 + 38 7PZ 0.00000 0.00004 0.01454 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00343 0.00000 + 40 8PY -0.00043 0.00000 0.00000 0.00000 0.00343 + 41 8PZ 0.00000 0.00026 0.00229 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 44 9PZ 0.00000 -0.00001 0.00003 0.00000 0.00000 + 45 10D 0 0.00000 0.00003 0.00263 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 -0.00102 0.00000 + 47 10D-1 0.00001 0.00000 0.00000 0.00000 -0.00102 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00006 -0.00011 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00075 0.00000 + 52 11D-1 -0.00011 0.00000 0.00000 0.00000 0.00075 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00103 -0.00008 0.00307 0.00000 0.01010 + 56 2S 0.00062 -0.00012 0.00086 0.00000 0.00129 + 57 3S -0.00007 0.00000 0.00000 0.00000 -0.00001 + 58 4PX 0.00000 0.00000 0.00000 0.00006 0.00000 + 59 4PY -0.00001 0.00000 0.00000 0.00000 0.00035 + 60 4PZ 0.00000 0.00000 -0.00011 0.00000 -0.00018 + 61 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 62 5PY 0.00004 0.00000 -0.00004 0.00000 -0.00005 + 63 5PZ -0.00001 0.00001 0.00015 0.00000 0.00072 + 64 4 H 1S 0.00026 -0.00008 0.00307 0.00757 0.00252 + 65 2S 0.00016 -0.00012 0.00086 0.00097 0.00032 + 66 3S -0.00002 0.00000 0.00000 -0.00001 0.00000 + 67 4PX 0.00000 0.00000 0.00000 0.00015 0.00013 + 68 4PY 0.00000 0.00000 0.00000 0.00013 0.00000 + 69 4PZ 0.00000 0.00000 -0.00011 -0.00013 -0.00004 + 70 5PX 0.00000 0.00000 -0.00003 0.00000 -0.00004 + 71 5PY 0.00002 0.00000 -0.00001 -0.00004 0.00004 + 72 5PZ 0.00000 0.00001 0.00015 0.00054 0.00018 + 73 5 H 1S 0.00026 -0.00008 0.00307 0.00757 0.00252 + 74 2S 0.00016 -0.00012 0.00086 0.00097 0.00032 + 75 3S -0.00002 0.00000 0.00000 -0.00001 0.00000 + 76 4PX 0.00000 0.00000 0.00000 0.00015 0.00013 + 77 4PY 0.00000 0.00000 0.00000 0.00013 0.00000 + 78 4PZ 0.00000 0.00000 -0.00011 -0.00013 -0.00004 + 79 5PX 0.00000 0.00000 -0.00003 0.00000 -0.00004 + 80 5PY 0.00002 0.00000 -0.00001 -0.00004 0.00004 + 81 5PZ 0.00000 0.00001 0.00015 0.00054 0.00018 + 82 6 H 1S -0.00002 0.00013 -0.00004 0.00000 0.00013 + 83 2S 0.00002 0.00024 -0.00037 0.00000 0.00016 + 84 3S -0.00003 -0.00006 0.00005 0.00000 0.00001 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 88 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 89 5PY -0.00001 0.00000 -0.00001 0.00000 -0.00002 + 90 5PZ 0.00001 0.00000 -0.00001 0.00000 -0.00017 + 91 7 H 1S 0.00000 0.00013 -0.00004 0.00010 0.00003 + 92 2S 0.00001 0.00024 -0.00037 0.00012 0.00004 + 93 3S -0.00001 -0.00006 0.00005 0.00001 0.00000 + 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 97 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 98 5PY 0.00001 0.00000 0.00000 -0.00002 -0.00001 + 99 5PZ 0.00000 0.00000 -0.00001 -0.00013 -0.00004 + 100 8 H 1S 0.00000 0.00013 -0.00004 0.00010 0.00003 + 101 2S 0.00001 0.00024 -0.00037 0.00012 0.00004 + 102 3S -0.00001 -0.00006 0.00005 0.00001 0.00000 + 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 106 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 107 5PY 0.00001 0.00000 0.00000 -0.00002 -0.00001 + 108 5PZ 0.00000 0.00000 -0.00001 -0.00013 -0.00004 + 21 22 23 24 25 + 21 10D+2 0.01242 + 22 10D-2 0.00000 0.01242 + 23 11D 0 0.00000 0.00000 0.00133 + 24 11D+1 0.00000 0.00000 0.00000 0.00178 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00178 + 26 11D+2 0.00459 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00459 0.00000 0.00000 0.00000 + 28 2 Si 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.00139 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.00436 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00219 0.00000 0.00000 + 32 5S 0.00000 0.00000 -0.00048 0.00000 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00040 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00040 + 35 6PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 -0.00583 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00583 + 38 7PZ 0.00000 0.00000 0.00148 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 -0.00992 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00992 + 41 8PZ 0.00000 0.00000 -0.00082 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 -0.00011 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00011 + 44 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 -0.00011 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00075 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00075 + 48 10D+2 0.00010 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00010 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 -0.00009 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 -0.00041 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00041 + 53 11D+2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 -0.00006 0.00000 0.00000 0.00000 + 55 3 H 1S 0.02023 0.00000 0.00085 0.00000 -0.00218 + 56 2S 0.00265 0.00000 0.00046 0.00000 -0.00051 + 57 3S -0.00002 0.00000 0.00000 0.00000 0.00000 + 58 4PX 0.00000 -0.00023 0.00000 -0.00001 0.00000 + 59 4PY 0.00031 0.00000 -0.00004 0.00000 0.00000 + 60 4PZ 0.00022 0.00000 -0.00001 0.00000 0.00005 + 61 5PX 0.00000 -0.00015 0.00000 0.00005 0.00000 + 62 5PY 0.00021 0.00000 -0.00002 0.00000 -0.00003 + 63 5PZ -0.00029 0.00000 0.00006 0.00000 -0.00048 + 64 4 H 1S 0.00506 0.01517 0.00085 -0.00164 -0.00055 + 65 2S 0.00066 0.00199 0.00046 -0.00039 -0.00013 + 66 3S -0.00001 -0.00002 0.00000 0.00000 0.00000 + 67 4PX -0.00012 0.00029 -0.00003 0.00001 -0.00001 + 68 4PY 0.00003 -0.00012 -0.00001 -0.00001 0.00000 + 69 4PZ 0.00006 0.00017 -0.00001 0.00004 0.00001 + 70 5PX 0.00011 0.00001 -0.00002 -0.00004 0.00002 + 71 5PY -0.00017 0.00011 -0.00001 0.00002 0.00001 + 72 5PZ -0.00007 -0.00022 0.00006 -0.00036 -0.00012 + 73 5 H 1S 0.00506 0.01517 0.00085 -0.00164 -0.00055 + 74 2S 0.00066 0.00199 0.00046 -0.00039 -0.00013 + 75 3S -0.00001 -0.00002 0.00000 0.00000 0.00000 + 76 4PX -0.00012 0.00029 -0.00003 0.00001 -0.00001 + 77 4PY 0.00003 -0.00012 -0.00001 -0.00001 0.00000 + 78 4PZ 0.00006 0.00017 -0.00001 0.00004 0.00001 + 79 5PX 0.00011 0.00001 -0.00002 -0.00004 0.00002 + 80 5PY -0.00017 0.00011 -0.00001 0.00002 0.00001 + 81 5PZ -0.00007 -0.00022 0.00006 -0.00036 -0.00012 + 82 6 H 1S 0.00001 0.00000 -0.00030 0.00000 -0.00287 + 83 2S 0.00000 0.00000 -0.00056 0.00000 -0.00142 + 84 3S 0.00001 0.00000 0.00006 0.00000 0.00004 + 85 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.00001 0.00000 -0.00004 + 88 5PX 0.00000 0.00003 0.00000 0.00001 0.00000 + 89 5PY 0.00001 0.00000 -0.00002 0.00000 -0.00005 + 90 5PZ -0.00005 0.00000 0.00000 0.00000 0.00033 + 91 7 H 1S 0.00000 0.00001 -0.00030 -0.00216 -0.00072 + 92 2S 0.00000 0.00000 -0.00056 -0.00106 -0.00035 + 93 3S 0.00000 0.00001 0.00006 0.00003 0.00001 + 94 4PX 0.00000 0.00000 0.00000 0.00001 -0.00001 + 95 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 96 4PZ 0.00000 0.00000 0.00001 -0.00003 -0.00001 + 97 5PX 0.00001 0.00000 -0.00001 -0.00006 0.00003 + 98 5PY 0.00001 0.00001 0.00000 0.00003 -0.00003 + 99 5PZ -0.00001 -0.00004 0.00000 0.00025 0.00008 + 100 8 H 1S 0.00000 0.00001 -0.00030 -0.00216 -0.00072 + 101 2S 0.00000 0.00000 -0.00056 -0.00106 -0.00035 + 102 3S 0.00000 0.00001 0.00006 0.00003 0.00001 + 103 4PX 0.00000 0.00000 0.00000 0.00001 -0.00001 + 104 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 105 4PZ 0.00000 0.00000 0.00001 -0.00003 -0.00001 + 106 5PX 0.00001 0.00000 -0.00001 -0.00006 0.00003 + 107 5PY 0.00001 0.00001 0.00000 0.00003 -0.00003 + 108 5PZ -0.00001 -0.00004 0.00000 0.00025 0.00008 + 26 27 28 29 30 + 26 11D+2 0.00581 + 27 11D-2 0.00000 0.00581 + 28 2 Si 1S 0.00000 0.00000 2.14960 + 29 2S 0.00000 0.00000 -0.15084 2.24271 + 30 3S 0.00000 0.00000 -0.00077 -0.01910 0.34377 + 31 4S 0.00000 0.00000 0.00146 -0.04761 0.15388 + 32 5S 0.00000 0.00000 -0.00024 0.00785 -0.03833 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 -0.00006 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 -0.00056 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 -0.00056 0.00000 0.00000 0.00000 + 55 3 H 1S 0.01046 0.00000 0.00000 0.00000 -0.00006 + 56 2S 0.00299 0.00000 0.00000 0.00008 -0.00092 + 57 3S -0.00007 0.00000 0.00000 0.00002 -0.00057 + 58 4PX 0.00000 -0.00011 0.00000 0.00000 0.00000 + 59 4PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 60 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000 + 61 5PX 0.00000 -0.00021 0.00000 0.00000 0.00000 + 62 5PY 0.00034 0.00000 0.00000 0.00001 -0.00004 + 63 5PZ -0.00015 0.00000 0.00000 0.00002 -0.00046 + 64 4 H 1S 0.00262 0.00785 0.00000 0.00000 -0.00006 + 65 2S 0.00075 0.00225 0.00000 0.00008 -0.00092 + 66 3S -0.00002 -0.00005 0.00000 0.00002 -0.00057 + 67 4PX -0.00014 -0.00003 0.00000 0.00000 0.00000 + 68 4PY 0.00001 -0.00014 0.00000 0.00000 0.00000 + 69 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000 + 70 5PX 0.00010 0.00010 0.00000 0.00001 -0.00003 + 71 5PY -0.00017 0.00010 0.00000 0.00000 -0.00001 + 72 5PZ -0.00004 -0.00012 0.00000 0.00002 -0.00046 + 73 5 H 1S 0.00262 0.00785 0.00000 0.00000 -0.00006 + 74 2S 0.00075 0.00225 0.00000 0.00008 -0.00092 + 75 3S -0.00002 -0.00005 0.00000 0.00002 -0.00057 + 76 4PX -0.00014 -0.00003 0.00000 0.00000 0.00000 + 77 4PY 0.00001 -0.00014 0.00000 0.00000 0.00000 + 78 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000 + 79 5PX 0.00010 0.00010 0.00000 0.00001 -0.00003 + 80 5PY -0.00017 0.00010 0.00000 0.00000 -0.00001 + 81 5PZ -0.00004 -0.00012 0.00000 0.00002 -0.00046 + 82 6 H 1S -0.00011 0.00000 0.00006 -0.00251 0.03655 + 83 2S -0.00013 0.00000 0.00014 -0.00418 0.02356 + 84 3S 0.00003 0.00000 0.00005 -0.00179 0.00595 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00001 -0.00034 0.00309 + 87 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00050 + 88 5PX 0.00000 0.00009 0.00000 0.00000 0.00000 + 89 5PY 0.00005 0.00000 0.00004 -0.00100 0.00076 + 90 5PZ -0.00005 0.00000 0.00000 0.00004 0.00035 + 91 7 H 1S -0.00003 -0.00009 0.00006 -0.00251 0.03655 + 92 2S -0.00003 -0.00010 0.00014 -0.00418 0.02356 + 93 3S 0.00001 0.00002 0.00005 -0.00179 0.00595 + 94 4PX 0.00000 0.00000 0.00000 -0.00025 0.00232 + 95 4PY 0.00000 0.00000 0.00000 -0.00008 0.00077 + 96 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00050 + 97 5PX 0.00005 0.00001 0.00003 -0.00075 0.00057 + 98 5PY 0.00003 0.00005 0.00001 -0.00025 0.00019 + 99 5PZ -0.00001 -0.00004 0.00000 0.00004 0.00035 + 100 8 H 1S -0.00003 -0.00009 0.00006 -0.00251 0.03655 + 101 2S -0.00003 -0.00010 0.00014 -0.00418 0.02356 + 102 3S 0.00001 0.00002 0.00005 -0.00179 0.00595 + 103 4PX 0.00000 0.00000 0.00000 -0.00025 0.00232 + 104 4PY 0.00000 0.00000 0.00000 -0.00008 0.00077 + 105 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00050 + 106 5PX 0.00005 0.00001 0.00003 -0.00075 0.00057 + 107 5PY 0.00003 0.00005 0.00001 -0.00025 0.00019 + 108 5PZ -0.00001 -0.00004 0.00000 0.00004 0.00035 + 31 32 33 34 35 + 31 4S 0.11035 + 32 5S -0.03065 0.01869 + 33 6PX 0.00000 0.00000 2.02754 + 34 6PY 0.00000 0.00000 0.00000 2.02754 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 2.02867 + 36 7PX 0.00000 0.00000 -0.01893 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.01893 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02069 + 39 8PX 0.00000 0.00000 -0.00737 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.00737 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00688 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00004 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S -0.00019 0.00225 0.00000 0.00000 0.00000 + 56 2S -0.00144 0.00308 0.00000 -0.00001 0.00007 + 57 3S 0.00010 0.00093 0.00000 0.00001 -0.00004 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PY 0.00001 0.00002 0.00000 0.00000 0.00000 + 60 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 + 61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PY -0.00006 0.00004 0.00000 0.00000 0.00001 + 63 5PZ -0.00047 0.00024 0.00000 -0.00001 0.00001 + 64 4 H 1S -0.00019 0.00225 0.00000 0.00000 0.00000 + 65 2S -0.00144 0.00308 0.00000 0.00000 0.00007 + 66 3S 0.00010 0.00093 0.00000 0.00000 -0.00004 + 67 4PX 0.00001 0.00002 0.00000 0.00000 0.00000 + 68 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 69 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 + 70 5PX -0.00005 0.00003 0.00000 0.00000 0.00001 + 71 5PY -0.00002 0.00001 0.00000 0.00000 0.00000 + 72 5PZ -0.00047 0.00024 -0.00001 0.00000 0.00001 + 73 5 H 1S -0.00019 0.00225 0.00000 0.00000 0.00000 + 74 2S -0.00144 0.00308 0.00000 0.00000 0.00007 + 75 3S 0.00010 0.00093 0.00000 0.00000 -0.00004 + 76 4PX 0.00001 0.00002 0.00000 0.00000 0.00000 + 77 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 78 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 + 79 5PX -0.00005 0.00003 0.00000 0.00000 0.00001 + 80 5PY -0.00002 0.00001 0.00000 0.00000 0.00000 + 81 5PZ -0.00047 0.00024 -0.00001 0.00000 0.00001 + 82 6 H 1S 0.02000 -0.00704 0.00000 -0.00390 -0.00053 + 83 2S 0.01152 -0.00548 0.00000 -0.00210 -0.00060 + 84 3S 0.00530 -0.00325 0.00000 -0.00001 -0.00001 + 85 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 86 4PY 0.00086 -0.00011 0.00000 -0.00019 -0.00005 + 87 4PZ 0.00017 -0.00002 0.00000 -0.00005 0.00000 + 88 5PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 89 5PY 0.00029 -0.00007 0.00000 -0.00020 -0.00018 + 90 5PZ 0.00001 -0.00005 0.00000 0.00014 0.00012 + 91 7 H 1S 0.02000 -0.00704 -0.00293 -0.00098 -0.00053 + 92 2S 0.01152 -0.00548 -0.00158 -0.00053 -0.00060 + 93 3S 0.00530 -0.00325 -0.00001 0.00000 -0.00001 + 94 4PX 0.00065 -0.00008 -0.00009 -0.00006 -0.00003 + 95 4PY 0.00022 -0.00003 -0.00006 0.00000 -0.00001 + 96 4PZ 0.00017 -0.00002 -0.00004 -0.00001 0.00000 + 97 5PX 0.00021 -0.00006 -0.00005 -0.00013 -0.00014 + 98 5PY 0.00007 -0.00002 -0.00013 -0.00002 -0.00005 + 99 5PZ 0.00001 -0.00005 0.00011 0.00004 0.00012 + 100 8 H 1S 0.02000 -0.00704 -0.00293 -0.00098 -0.00053 + 101 2S 0.01152 -0.00548 -0.00158 -0.00053 -0.00060 + 102 3S 0.00530 -0.00325 -0.00001 0.00000 -0.00001 + 103 4PX 0.00065 -0.00008 -0.00009 -0.00006 -0.00003 + 104 4PY 0.00022 -0.00003 -0.00006 0.00000 -0.00001 + 105 4PZ 0.00017 -0.00002 -0.00004 -0.00001 0.00000 + 106 5PX 0.00021 -0.00006 -0.00005 -0.00013 -0.00014 + 107 5PY 0.00007 -0.00002 -0.00013 -0.00002 -0.00005 + 108 5PZ 0.00001 -0.00005 0.00011 0.00004 0.00012 + 36 37 38 39 40 + 36 7PX 0.22279 + 37 7PY 0.00000 0.22279 + 38 7PZ 0.00000 0.00000 0.24420 + 39 8PX 0.12613 0.00000 0.00000 0.18731 + 40 8PY 0.00000 0.12613 0.00000 0.00000 0.18731 + 41 8PZ 0.00000 0.00000 0.10446 0.00000 0.00000 + 42 9PX 0.00110 0.00000 0.00000 0.00300 0.00000 + 43 9PY 0.00000 0.00110 0.00000 0.00000 0.00300 + 44 9PZ 0.00000 0.00000 -0.00081 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S 0.00000 -0.00001 -0.00016 0.00000 -0.00271 + 56 2S 0.00000 0.00019 -0.00206 0.00000 -0.00121 + 57 3S 0.00000 -0.00021 0.00050 0.00000 -0.00044 + 58 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PZ 0.00000 0.00000 0.00001 0.00000 -0.00006 + 61 5PX 0.00011 0.00000 0.00000 0.00044 0.00000 + 62 5PY 0.00000 0.00003 -0.00004 0.00000 -0.00016 + 63 5PZ 0.00000 0.00031 -0.00008 0.00000 0.00135 + 64 4 H 1S 0.00000 0.00000 -0.00016 -0.00203 -0.00068 + 65 2S 0.00014 0.00005 -0.00206 -0.00091 -0.00030 + 66 3S -0.00016 -0.00005 0.00050 -0.00033 -0.00011 + 67 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 68 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 69 4PZ 0.00000 0.00000 0.00001 -0.00005 -0.00002 + 70 5PX 0.00000 0.00005 -0.00003 -0.00016 0.00015 + 71 5PY 0.00005 0.00004 -0.00001 0.00015 0.00014 + 72 5PZ 0.00023 0.00008 -0.00008 0.00102 0.00034 + 73 5 H 1S 0.00000 0.00000 -0.00016 -0.00203 -0.00068 + 74 2S 0.00014 0.00005 -0.00206 -0.00091 -0.00030 + 75 3S -0.00016 -0.00005 0.00050 -0.00033 -0.00011 + 76 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 77 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 78 4PZ 0.00000 0.00000 0.00001 -0.00005 -0.00002 + 79 5PX 0.00000 0.00005 -0.00003 -0.00016 0.00015 + 80 5PY 0.00005 0.00004 -0.00001 0.00015 0.00014 + 81 5PZ 0.00023 0.00008 -0.00008 0.00102 0.00034 + 82 6 H 1S 0.00000 0.08964 0.01216 0.00000 0.09360 + 83 2S 0.00000 0.02474 0.00711 0.00000 0.03621 + 84 3S 0.00000 -0.00067 -0.00002 0.00000 -0.00149 + 85 4PX 0.00045 0.00000 0.00000 0.00045 0.00000 + 86 4PY 0.00000 0.00311 0.00081 0.00000 0.00013 + 87 4PZ 0.00000 0.00093 0.00020 0.00000 0.00035 + 88 5PX 0.00074 0.00000 0.00000 0.00052 0.00000 + 89 5PY 0.00000 -0.00081 0.00025 0.00000 0.00098 + 90 5PZ 0.00000 -0.00249 -0.00081 0.00000 -0.00212 + 91 7 H 1S 0.06723 0.02241 0.01216 0.07020 0.02340 + 92 2S 0.01855 0.00618 0.00711 0.02716 0.00905 + 93 3S -0.00050 -0.00017 -0.00002 -0.00112 -0.00037 + 94 4PX 0.00132 0.00113 0.00061 -0.00021 0.00042 + 95 4PY 0.00113 -0.00002 0.00020 0.00042 -0.00005 + 96 4PZ 0.00069 0.00023 0.00020 0.00026 0.00009 + 97 5PX 0.00001 -0.00043 0.00019 0.00134 -0.00047 + 98 5PY -0.00043 0.00078 0.00006 -0.00047 0.00111 + 99 5PZ -0.00187 -0.00062 -0.00081 -0.00159 -0.00053 + 100 8 H 1S 0.06723 0.02241 0.01216 0.07020 0.02340 + 101 2S 0.01855 0.00618 0.00711 0.02716 0.00905 + 102 3S -0.00050 -0.00017 -0.00002 -0.00112 -0.00037 + 103 4PX 0.00132 0.00113 0.00061 -0.00021 0.00042 + 104 4PY 0.00113 -0.00002 0.00020 0.00042 -0.00005 + 105 4PZ 0.00069 0.00023 0.00020 0.00026 0.00009 + 106 5PX 0.00001 -0.00043 0.00019 0.00134 -0.00047 + 107 5PY -0.00043 0.00078 0.00006 -0.00047 0.00111 + 108 5PZ -0.00187 -0.00062 -0.00081 -0.00159 -0.00053 + 41 42 43 44 45 + 41 8PZ 0.11489 + 42 9PX 0.00000 0.00013 + 43 9PY 0.00000 0.00000 0.00013 + 44 9PZ -0.00148 0.00000 0.00000 0.00010 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.01438 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00223 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3 H 1S -0.00181 0.00000 -0.00002 0.00013 -0.00004 + 56 2S -0.00537 0.00000 0.00002 0.00024 -0.00037 + 57 3S 0.00133 0.00000 -0.00003 -0.00006 0.00005 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 60 4PZ 0.00016 0.00000 0.00000 0.00000 0.00001 + 61 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 62 5PY -0.00009 0.00000 -0.00001 0.00000 -0.00001 + 63 5PZ -0.00004 0.00000 0.00001 0.00000 -0.00001 + 64 4 H 1S -0.00181 -0.00001 0.00000 0.00013 -0.00004 + 65 2S -0.00537 0.00002 0.00001 0.00024 -0.00037 + 66 3S 0.00133 -0.00003 -0.00001 -0.00006 0.00005 + 67 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PZ 0.00016 0.00000 0.00000 0.00000 0.00001 + 70 5PX -0.00007 -0.00001 0.00000 0.00000 -0.00001 + 71 5PY -0.00002 0.00000 0.00001 0.00000 0.00000 + 72 5PZ -0.00004 0.00001 0.00000 0.00000 -0.00001 + 73 5 H 1S -0.00181 -0.00001 0.00000 0.00013 -0.00004 + 74 2S -0.00537 0.00002 0.00001 0.00024 -0.00037 + 75 3S 0.00133 -0.00003 -0.00001 -0.00006 0.00005 + 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PZ 0.00016 0.00000 0.00000 0.00000 0.00001 + 79 5PX -0.00007 -0.00001 0.00000 0.00000 -0.00001 + 80 5PY -0.00002 0.00000 0.00001 0.00000 0.00000 + 81 5PZ -0.00004 0.00001 0.00000 0.00000 -0.00001 + 82 6 H 1S 0.01046 0.00000 0.00103 -0.00008 0.00307 + 83 2S 0.00839 0.00000 0.00062 -0.00012 0.00086 + 84 3S 0.00003 0.00000 -0.00007 0.00000 0.00000 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00026 0.00000 -0.00001 0.00000 0.00000 + 87 4PZ 0.00019 0.00000 0.00000 0.00000 -0.00011 + 88 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 89 5PY 0.00016 0.00000 0.00004 0.00000 -0.00004 + 90 5PZ -0.00112 0.00000 -0.00001 0.00001 0.00015 + 91 7 H 1S 0.01046 0.00077 0.00026 -0.00008 0.00307 + 92 2S 0.00839 0.00047 0.00016 -0.00012 0.00086 + 93 3S 0.00003 -0.00005 -0.00002 0.00000 0.00000 + 94 4PX 0.00020 -0.00001 0.00000 0.00000 0.00000 + 95 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 + 96 4PZ 0.00019 0.00000 0.00000 0.00000 -0.00011 + 97 5PX 0.00012 0.00004 0.00000 0.00000 -0.00003 + 98 5PY 0.00004 0.00000 0.00002 0.00000 -0.00001 + 99 5PZ -0.00112 -0.00001 0.00000 0.00001 0.00015 + 100 8 H 1S 0.01046 0.00077 0.00026 -0.00008 0.00307 + 101 2S 0.00839 0.00047 0.00016 -0.00012 0.00086 + 102 3S 0.00003 -0.00005 -0.00002 0.00000 0.00000 + 103 4PX 0.00020 -0.00001 0.00000 0.00000 0.00000 + 104 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00019 0.00000 0.00000 0.00000 -0.00011 + 106 5PX 0.00012 0.00004 0.00000 0.00000 -0.00003 + 107 5PY 0.00004 0.00000 0.00002 0.00000 -0.00001 + 108 5PZ -0.00112 -0.00001 0.00000 0.00001 0.00015 + 46 47 48 49 50 + 46 10D+1 0.00599 + 47 10D-1 0.00000 0.00599 + 48 10D+2 0.00000 0.00000 0.01242 + 49 10D-2 0.00000 0.00000 0.00000 0.01242 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00133 + 51 11D+1 -0.00129 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.00129 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00459 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00459 0.00000 + 55 3 H 1S 0.00000 0.00013 0.00001 0.00000 -0.00030 + 56 2S 0.00000 0.00016 0.00000 0.00000 -0.00056 + 57 3S 0.00000 0.00001 0.00001 0.00000 0.00006 + 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 61 5PX -0.00003 0.00000 0.00000 0.00003 0.00000 + 62 5PY 0.00000 -0.00002 0.00001 0.00000 -0.00002 + 63 5PZ 0.00000 -0.00017 -0.00005 0.00000 0.00000 + 64 4 H 1S 0.00010 0.00003 0.00000 0.00001 -0.00030 + 65 2S 0.00012 0.00004 0.00000 0.00000 -0.00056 + 66 3S 0.00001 0.00000 0.00000 0.00001 0.00006 + 67 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 70 5PX 0.00000 -0.00002 0.00001 0.00000 -0.00001 + 71 5PY -0.00002 -0.00001 0.00001 0.00001 0.00000 + 72 5PZ -0.00013 -0.00004 -0.00001 -0.00004 0.00000 + 73 5 H 1S 0.00010 0.00003 0.00000 0.00001 -0.00030 + 74 2S 0.00012 0.00004 0.00000 0.00000 -0.00056 + 75 3S 0.00001 0.00000 0.00000 0.00001 0.00006 + 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 79 5PX 0.00000 -0.00002 0.00001 0.00000 -0.00001 + 80 5PY -0.00002 -0.00001 0.00001 0.00001 0.00000 + 81 5PZ -0.00013 -0.00004 -0.00001 -0.00004 0.00000 + 82 6 H 1S 0.00000 0.01010 0.02023 0.00000 0.00085 + 83 2S 0.00000 0.00129 0.00265 0.00000 0.00046 + 84 3S 0.00000 -0.00001 -0.00002 0.00000 0.00000 + 85 4PX 0.00006 0.00000 0.00000 -0.00023 0.00000 + 86 4PY 0.00000 0.00035 0.00031 0.00000 -0.00004 + 87 4PZ 0.00000 -0.00018 0.00022 0.00000 -0.00001 + 88 5PX 0.00001 0.00000 0.00000 -0.00015 0.00000 + 89 5PY 0.00000 -0.00005 0.00021 0.00000 -0.00002 + 90 5PZ 0.00000 0.00072 -0.00029 0.00000 0.00006 + 91 7 H 1S 0.00757 0.00252 0.00506 0.01517 0.00085 + 92 2S 0.00097 0.00032 0.00066 0.00199 0.00046 + 93 3S -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 94 4PX 0.00015 0.00013 -0.00012 0.00029 -0.00003 + 95 4PY 0.00013 0.00000 0.00003 -0.00012 -0.00001 + 96 4PZ -0.00013 -0.00004 0.00006 0.00017 -0.00001 + 97 5PX 0.00000 -0.00004 0.00011 0.00001 -0.00002 + 98 5PY -0.00004 0.00004 -0.00017 0.00011 -0.00001 + 99 5PZ 0.00054 0.00018 -0.00007 -0.00022 0.00006 + 100 8 H 1S 0.00757 0.00252 0.00506 0.01517 0.00085 + 101 2S 0.00097 0.00032 0.00066 0.00199 0.00046 + 102 3S -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 103 4PX 0.00015 0.00013 -0.00012 0.00029 -0.00003 + 104 4PY 0.00013 0.00000 0.00003 -0.00012 -0.00001 + 105 4PZ -0.00013 -0.00004 0.00006 0.00017 -0.00001 + 106 5PX 0.00000 -0.00004 0.00011 0.00001 -0.00002 + 107 5PY -0.00004 0.00004 -0.00017 0.00011 -0.00001 + 108 5PZ 0.00054 0.00018 -0.00007 -0.00022 0.00006 + 51 52 53 54 55 + 51 11D+1 0.00178 + 52 11D-1 0.00000 0.00178 + 53 11D+2 0.00000 0.00000 0.00581 + 54 11D-2 0.00000 0.00000 0.00000 0.00581 + 55 3 H 1S 0.00000 -0.00287 -0.00011 0.00000 0.35838 + 56 2S 0.00000 -0.00142 -0.00013 0.00000 0.07963 + 57 3S 0.00000 0.00004 0.00003 0.00000 -0.00050 + 58 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 61 5PX 0.00001 0.00000 0.00000 0.00009 0.00000 + 62 5PY 0.00000 -0.00005 0.00005 0.00000 0.00000 + 63 5PZ 0.00000 0.00033 -0.00005 0.00000 0.00000 + 64 4 H 1S -0.00216 -0.00072 -0.00003 -0.00009 -0.00025 + 65 2S -0.00106 -0.00035 -0.00003 -0.00010 0.00034 + 66 3S 0.00003 0.00001 0.00001 0.00002 0.00169 + 67 4PX 0.00001 -0.00001 0.00000 0.00000 0.00000 + 68 4PY -0.00001 0.00000 0.00000 0.00000 0.00002 + 69 4PZ -0.00003 -0.00001 0.00000 0.00000 0.00000 + 70 5PX -0.00006 0.00003 0.00005 0.00001 0.00032 + 71 5PY 0.00003 -0.00003 0.00003 0.00005 0.00064 + 72 5PZ 0.00025 0.00008 -0.00001 -0.00004 0.00000 + 73 5 H 1S -0.00216 -0.00072 -0.00003 -0.00009 -0.00025 + 74 2S -0.00106 -0.00035 -0.00003 -0.00010 0.00034 + 75 3S 0.00003 0.00001 0.00001 0.00002 0.00169 + 76 4PX 0.00001 -0.00001 0.00000 0.00000 0.00000 + 77 4PY -0.00001 0.00000 0.00000 0.00000 0.00002 + 78 4PZ -0.00003 -0.00001 0.00000 0.00000 0.00000 + 79 5PX -0.00006 0.00003 0.00005 0.00001 0.00032 + 80 5PY 0.00003 -0.00003 0.00003 0.00005 0.00064 + 81 5PZ 0.00025 0.00008 -0.00001 -0.00004 0.00000 + 82 6 H 1S 0.00000 -0.00218 0.01046 0.00000 0.00000 + 83 2S 0.00000 -0.00051 0.00299 0.00000 0.00000 + 84 3S 0.00000 0.00000 -0.00007 0.00000 0.00008 + 85 4PX -0.00001 0.00000 0.00000 -0.00011 0.00000 + 86 4PY 0.00000 0.00000 -0.00018 0.00000 0.00000 + 87 4PZ 0.00000 0.00005 0.00004 0.00000 0.00000 + 88 5PX 0.00005 0.00000 0.00000 -0.00021 0.00000 + 89 5PY 0.00000 -0.00003 0.00034 0.00000 -0.00001 + 90 5PZ 0.00000 -0.00048 -0.00015 0.00000 -0.00001 + 91 7 H 1S -0.00164 -0.00055 0.00262 0.00785 0.00000 + 92 2S -0.00039 -0.00013 0.00075 0.00225 0.00005 + 93 3S 0.00000 0.00000 -0.00002 -0.00005 -0.00047 + 94 4PX 0.00001 -0.00001 -0.00014 -0.00003 0.00000 + 95 4PY -0.00001 0.00000 0.00001 -0.00014 0.00000 + 96 4PZ 0.00004 0.00001 0.00001 0.00003 0.00000 + 97 5PX -0.00004 0.00002 0.00010 0.00010 0.00002 + 98 5PY 0.00002 0.00001 -0.00017 0.00010 0.00001 + 99 5PZ -0.00036 -0.00012 -0.00004 -0.00012 0.00002 + 100 8 H 1S -0.00164 -0.00055 0.00262 0.00785 0.00000 + 101 2S -0.00039 -0.00013 0.00075 0.00225 0.00005 + 102 3S 0.00000 0.00000 -0.00002 -0.00005 -0.00047 + 103 4PX 0.00001 -0.00001 -0.00014 -0.00003 0.00000 + 104 4PY -0.00001 0.00000 0.00001 -0.00014 0.00000 + 105 4PZ 0.00004 0.00001 0.00001 0.00003 0.00000 + 106 5PX -0.00004 0.00002 0.00010 0.00010 0.00002 + 107 5PY 0.00002 0.00001 -0.00017 0.00010 0.00001 + 108 5PZ -0.00036 -0.00012 -0.00004 -0.00012 0.00002 + 56 57 58 59 60 + 56 2S 0.04118 + 57 3S -0.00013 0.00113 + 58 4PX 0.00000 0.00000 0.00004 + 59 4PY 0.00000 0.00000 0.00000 0.00120 + 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00027 + 61 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 62 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000 + 63 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 + 64 4 H 1S 0.00034 0.00169 0.00001 0.00001 0.00000 + 65 2S 0.00245 0.00142 0.00003 0.00010 0.00000 + 66 3S 0.00142 0.00043 0.00000 0.00003 0.00000 + 67 4PX 0.00003 0.00001 0.00000 0.00000 0.00000 + 68 4PY 0.00009 0.00001 0.00000 0.00000 0.00000 + 69 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 5PX 0.00020 0.00001 0.00000 0.00002 0.00000 + 71 5PY 0.00044 -0.00002 0.00000 0.00002 0.00000 + 72 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 73 5 H 1S 0.00034 0.00169 0.00001 0.00001 0.00000 + 74 2S 0.00245 0.00142 0.00003 0.00010 0.00000 + 75 3S 0.00142 0.00043 0.00000 0.00003 0.00000 + 76 4PX 0.00003 0.00001 0.00000 0.00000 0.00000 + 77 4PY 0.00009 0.00001 0.00000 0.00000 0.00000 + 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 5PX 0.00020 0.00001 0.00000 0.00002 0.00000 + 80 5PY 0.00044 -0.00002 0.00000 0.00002 0.00000 + 81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 82 6 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 + 83 2S 0.00003 0.00000 0.00000 0.00000 0.00000 + 84 3S 0.00000 -0.00023 0.00000 0.00000 0.00000 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 5PY -0.00002 -0.00001 0.00000 0.00000 0.00000 + 90 5PZ -0.00004 -0.00004 0.00000 0.00000 0.00000 + 91 7 H 1S 0.00005 -0.00047 0.00000 0.00000 0.00000 + 92 2S 0.00036 -0.00058 0.00000 0.00000 0.00000 + 93 3S -0.00058 -0.00007 0.00000 0.00000 0.00000 + 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 5PX 0.00004 -0.00001 0.00000 0.00000 0.00000 + 98 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 99 5PZ 0.00001 -0.00003 0.00000 0.00000 0.00000 + 100 8 H 1S 0.00005 -0.00047 0.00000 0.00000 0.00000 + 101 2S 0.00036 -0.00058 0.00000 0.00000 0.00000 + 102 3S -0.00058 -0.00007 0.00000 0.00000 0.00000 + 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 5PX 0.00004 -0.00001 0.00000 0.00000 0.00000 + 107 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 108 5PZ 0.00001 -0.00003 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 5PX 0.00009 + 62 5PY 0.00000 0.00032 + 63 5PZ 0.00000 0.00000 0.00093 + 64 4 H 1S 0.00016 0.00080 0.00000 0.35838 + 65 2S 0.00012 0.00052 0.00000 0.07963 0.04118 + 66 3S -0.00002 0.00001 0.00000 -0.00050 -0.00013 + 67 4PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 68 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 69 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 70 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 71 5PY 0.00002 -0.00001 0.00000 0.00000 0.00000 + 72 5PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 73 5 H 1S 0.00016 0.00080 0.00000 -0.00025 0.00034 + 74 2S 0.00012 0.00052 0.00000 0.00034 0.00245 + 75 3S -0.00002 0.00001 0.00000 0.00169 0.00142 + 76 4PX 0.00000 0.00002 0.00000 0.00002 0.00013 + 77 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 78 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 79 5PX 0.00000 -0.00003 0.00000 0.00096 0.00064 + 80 5PY 0.00002 -0.00001 0.00000 0.00000 0.00000 + 81 5PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 82 6 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00005 + 83 2S 0.00000 -0.00002 -0.00004 0.00005 0.00036 + 84 3S 0.00000 -0.00001 -0.00004 -0.00047 -0.00058 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 5PX 0.00000 0.00000 0.00000 0.00002 0.00004 + 89 5PY 0.00000 0.00001 0.00001 0.00001 0.00001 + 90 5PZ 0.00000 0.00001 0.00002 0.00002 0.00001 + 91 7 H 1S 0.00002 0.00001 0.00002 0.00000 0.00005 + 92 2S 0.00004 0.00001 0.00001 0.00005 0.00036 + 93 3S -0.00001 0.00000 -0.00003 -0.00047 -0.00058 + 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 98 5PY 0.00000 0.00000 0.00000 0.00003 0.00005 + 99 5PZ -0.00001 -0.00001 -0.00005 0.00002 0.00001 + 100 8 H 1S 0.00002 0.00001 0.00002 0.00000 0.00000 + 101 2S 0.00004 0.00001 0.00001 0.00000 0.00003 + 102 3S -0.00001 0.00000 -0.00003 0.00008 0.00000 + 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 5PX 0.00000 0.00000 -0.00002 0.00000 -0.00002 + 107 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 108 5PZ -0.00001 -0.00001 -0.00005 -0.00001 -0.00004 + 66 67 68 69 70 + 66 3S 0.00113 + 67 4PX 0.00000 0.00091 + 68 4PY 0.00000 0.00000 0.00033 + 69 4PZ 0.00000 0.00000 0.00000 0.00027 + 70 5PX 0.00000 -0.00008 0.00000 0.00000 0.00026 + 71 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 72 5PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 + 73 5 H 1S 0.00169 0.00002 0.00000 0.00000 0.00096 + 74 2S 0.00142 0.00013 0.00000 0.00000 0.00064 + 75 3S 0.00043 0.00003 0.00000 0.00000 -0.00001 + 76 4PX 0.00003 0.00000 0.00000 0.00000 0.00003 + 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 5PX -0.00001 0.00003 0.00000 0.00000 -0.00002 + 80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 82 6 H 1S -0.00047 0.00000 0.00000 0.00000 0.00002 + 83 2S -0.00058 0.00000 0.00000 0.00000 0.00004 + 84 3S -0.00007 0.00000 0.00000 0.00000 -0.00001 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 89 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 5PZ -0.00003 0.00000 0.00000 0.00000 -0.00002 + 91 7 H 1S -0.00047 0.00000 0.00000 0.00000 0.00000 + 92 2S -0.00058 0.00000 0.00000 0.00000 0.00000 + 93 3S -0.00007 0.00000 0.00000 0.00000 0.00000 + 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 99 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 100 8 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 + 101 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 102 3S -0.00023 0.00000 0.00000 0.00000 -0.00001 + 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 5PZ -0.00004 0.00000 0.00000 0.00000 0.00001 + 71 72 73 74 75 + 71 5PY 0.00015 + 72 5PZ 0.00000 0.00093 + 73 5 H 1S 0.00000 0.00000 0.35838 + 74 2S 0.00000 0.00000 0.07963 0.04118 + 75 3S 0.00000 0.00000 -0.00050 -0.00013 0.00113 + 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 79 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 + 82 6 H 1S 0.00001 0.00002 0.00000 0.00005 -0.00047 + 83 2S 0.00001 0.00001 0.00005 0.00036 -0.00058 + 84 3S 0.00000 -0.00003 -0.00047 -0.00058 -0.00007 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 5PX 0.00000 -0.00001 0.00002 0.00004 -0.00001 + 89 5PY 0.00000 -0.00001 0.00001 0.00001 0.00000 + 90 5PZ 0.00000 -0.00005 0.00002 0.00001 -0.00003 + 91 7 H 1S 0.00003 0.00002 0.00000 0.00000 0.00008 + 92 2S 0.00005 0.00001 0.00000 0.00003 0.00000 + 93 3S -0.00001 -0.00003 0.00008 0.00000 -0.00023 + 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 5PX 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 98 5PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 + 99 5PZ -0.00002 -0.00005 -0.00001 -0.00004 -0.00004 + 100 8 H 1S 0.00000 -0.00001 0.00000 0.00005 -0.00047 + 101 2S -0.00001 -0.00004 0.00005 0.00036 -0.00058 + 102 3S 0.00000 -0.00004 -0.00047 -0.00058 -0.00007 + 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 107 5PY 0.00000 0.00000 0.00003 0.00005 -0.00001 + 108 5PZ 0.00000 0.00002 0.00002 0.00001 -0.00003 + 76 77 78 79 80 + 76 4PX 0.00091 + 77 4PY 0.00000 0.00033 + 78 4PZ 0.00000 0.00000 0.00027 + 79 5PX -0.00008 0.00000 0.00000 0.00026 + 80 5PY 0.00000 -0.00002 0.00000 0.00000 0.00015 + 81 5PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 + 82 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.00001 + 83 2S 0.00000 0.00000 0.00000 0.00004 0.00001 + 84 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 5PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 2S 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 93 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 100 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 + 101 2S 0.00000 0.00000 0.00000 0.00000 0.00005 + 102 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 81 82 83 84 85 + 81 5PZ 0.00093 + 82 6 H 1S 0.00002 0.35838 + 83 2S 0.00001 0.07963 0.04118 + 84 3S -0.00003 -0.00050 -0.00013 0.00113 + 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 5PX -0.00001 0.00000 0.00000 0.00000 0.00001 + 89 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 90 5PZ -0.00005 0.00000 0.00000 0.00000 0.00000 + 91 7 H 1S -0.00001 -0.00025 0.00034 0.00169 0.00001 + 92 2S -0.00004 0.00034 0.00245 0.00142 0.00003 + 93 3S -0.00004 0.00169 0.00142 0.00043 0.00000 + 94 4PX 0.00000 0.00000 0.00003 0.00001 0.00000 + 95 4PY 0.00000 0.00002 0.00009 0.00001 0.00000 + 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 5PX 0.00001 0.00032 0.00020 0.00001 0.00000 + 98 5PY 0.00000 0.00064 0.00044 -0.00002 0.00000 + 99 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 100 8 H 1S 0.00002 -0.00025 0.00034 0.00169 0.00001 + 101 2S 0.00001 0.00034 0.00245 0.00142 0.00003 + 102 3S -0.00003 0.00169 0.00142 0.00043 0.00000 + 103 4PX 0.00000 0.00000 0.00003 0.00001 0.00000 + 104 4PY 0.00000 0.00002 0.00009 0.00001 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 5PX 0.00000 0.00032 0.00020 0.00001 0.00000 + 107 5PY -0.00002 0.00064 0.00044 -0.00002 0.00000 + 108 5PZ -0.00005 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 4PY 0.00120 + 87 4PZ 0.00000 0.00027 + 88 5PX 0.00000 0.00000 0.00009 + 89 5PY -0.00010 0.00000 0.00000 0.00032 + 90 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00093 + 91 7 H 1S 0.00001 0.00000 0.00016 0.00080 0.00000 + 92 2S 0.00010 0.00000 0.00012 0.00052 0.00000 + 93 3S 0.00003 0.00000 -0.00002 0.00001 0.00000 + 94 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 95 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 97 5PX 0.00002 0.00000 0.00000 -0.00003 0.00000 + 98 5PY 0.00002 0.00000 0.00002 -0.00001 0.00000 + 99 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00008 + 100 8 H 1S 0.00001 0.00000 0.00016 0.00080 0.00000 + 101 2S 0.00010 0.00000 0.00012 0.00052 0.00000 + 102 3S 0.00003 0.00000 -0.00002 0.00001 0.00000 + 103 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 106 5PX 0.00002 0.00000 0.00000 -0.00003 0.00000 + 107 5PY 0.00002 0.00000 0.00002 -0.00001 0.00000 + 108 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00008 + 91 92 93 94 95 + 91 7 H 1S 0.35838 + 92 2S 0.07963 0.04118 + 93 3S -0.00050 -0.00013 0.00113 + 94 4PX 0.00000 0.00000 0.00000 0.00091 + 95 4PY 0.00000 0.00000 0.00000 0.00000 0.00033 + 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 5PX 0.00000 0.00000 0.00000 -0.00008 0.00000 + 98 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 8 H 1S -0.00025 0.00034 0.00169 0.00002 0.00000 + 101 2S 0.00034 0.00245 0.00142 0.00013 0.00000 + 102 3S 0.00169 0.00142 0.00043 0.00003 0.00000 + 103 4PX 0.00002 0.00013 0.00003 0.00000 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 5PX 0.00096 0.00064 -0.00001 0.00003 0.00000 + 107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 4PZ 0.00027 + 97 5PX 0.00000 0.00026 + 98 5PY 0.00000 0.00000 0.00015 + 99 5PZ -0.00016 0.00000 0.00000 0.00093 + 100 8 H 1S 0.00000 0.00096 0.00000 0.00000 0.35838 + 101 2S 0.00000 0.00064 0.00000 0.00000 0.07963 + 102 3S 0.00000 -0.00001 0.00000 0.00000 -0.00050 + 103 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 106 5PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 5PZ 0.00001 0.00000 0.00000 -0.00008 0.00000 + 101 102 103 104 105 + 101 2S 0.04118 + 102 3S -0.00013 0.00113 + 103 4PX 0.00000 0.00000 0.00091 + 104 4PY 0.00000 0.00000 0.00000 0.00033 + 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00027 + 106 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 107 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 108 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 + 106 107 108 + 106 5PX 0.00026 + 107 5PY 0.00000 0.00015 + 108 5PZ 0.00000 0.00000 0.00093 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00009 1.00004 1.00004 0.00000 + 2 2S 2.00436 1.00218 1.00218 0.00000 + 3 3S 0.73974 0.36987 0.36987 0.00000 + 4 4S 0.38600 0.19300 0.19300 0.00000 + 5 5S -0.08501 -0.04251 -0.04251 0.00000 + 6 6PX 1.99221 0.99611 0.99611 0.00000 + 7 6PY 1.99221 0.99611 0.99611 0.00000 + 8 6PZ 1.99210 0.99605 0.99605 0.00000 + 9 7PX 0.49482 0.24741 0.24741 0.00000 + 10 7PY 0.49482 0.24741 0.24741 0.00000 + 11 7PZ 0.51803 0.25902 0.25902 0.00000 + 12 8PX 0.45261 0.22631 0.22631 0.00000 + 13 8PY 0.45261 0.22631 0.22631 0.00000 + 14 8PZ 0.37586 0.18793 0.18793 0.00000 + 15 9PX 0.00613 0.00307 0.00307 0.00000 + 16 9PY 0.00613 0.00307 0.00307 0.00000 + 17 9PZ -0.00214 -0.00107 -0.00107 0.00000 + 18 10D 0 0.05676 0.02838 0.02838 0.00000 + 19 10D+1 0.02788 0.01394 0.01394 0.00000 + 20 10D-1 0.02788 0.01394 0.01394 0.00000 + 21 10D+2 0.05146 0.02573 0.02573 0.00000 + 22 10D-2 0.05146 0.02573 0.02573 0.00000 + 23 11D 0 0.01289 0.00644 0.00644 0.00000 + 24 11D+1 -0.02532 -0.01266 -0.01266 0.00000 + 25 11D-1 -0.02532 -0.01266 -0.01266 0.00000 + 26 11D+2 0.02924 0.01462 0.01462 0.00000 + 27 11D-2 0.02924 0.01462 0.01462 0.00000 + 28 2 Si 1S 2.00009 1.00004 1.00004 0.00000 + 29 2S 2.00436 1.00218 1.00218 0.00000 + 30 3S 0.73974 0.36987 0.36987 0.00000 + 31 4S 0.38600 0.19300 0.19300 0.00000 + 32 5S -0.08501 -0.04251 -0.04251 0.00000 + 33 6PX 1.99221 0.99611 0.99611 0.00000 + 34 6PY 1.99221 0.99611 0.99611 0.00000 + 35 6PZ 1.99210 0.99605 0.99605 0.00000 + 36 7PX 0.49482 0.24741 0.24741 0.00000 + 37 7PY 0.49482 0.24741 0.24741 0.00000 + 38 7PZ 0.51803 0.25902 0.25902 0.00000 + 39 8PX 0.45261 0.22631 0.22631 0.00000 + 40 8PY 0.45261 0.22631 0.22631 0.00000 + 41 8PZ 0.37586 0.18793 0.18793 0.00000 + 42 9PX 0.00613 0.00307 0.00307 0.00000 + 43 9PY 0.00613 0.00307 0.00307 0.00000 + 44 9PZ -0.00214 -0.00107 -0.00107 0.00000 + 45 10D 0 0.05676 0.02838 0.02838 0.00000 + 46 10D+1 0.02788 0.01394 0.01394 0.00000 + 47 10D-1 0.02788 0.01394 0.01394 0.00000 + 48 10D+2 0.05146 0.02573 0.02573 0.00000 + 49 10D-2 0.05146 0.02573 0.02573 0.00000 + 50 11D 0 0.01289 0.00644 0.00644 0.00000 + 51 11D+1 -0.02532 -0.01266 -0.01266 0.00000 + 52 11D-1 -0.02532 -0.01266 -0.01266 0.00000 + 53 11D+2 0.02924 0.01462 0.01462 0.00000 + 54 11D-2 0.02924 0.01462 0.01462 0.00000 + 55 3 H 1S 0.72856 0.36428 0.36428 0.00000 + 56 2S 0.22826 0.11413 0.11413 0.00000 + 57 3S 0.01075 0.00537 0.00537 0.00000 + 58 4PX 0.00071 0.00035 0.00035 0.00000 + 59 4PY 0.00949 0.00475 0.00475 0.00000 + 60 4PZ 0.00248 0.00124 0.00124 0.00000 + 61 5PX 0.00227 0.00113 0.00113 0.00000 + 62 5PY 0.00313 0.00156 0.00156 0.00000 + 63 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 64 4 H 1S 0.72856 0.36428 0.36428 0.00000 + 65 2S 0.22826 0.11413 0.11413 0.00000 + 66 3S 0.01075 0.00537 0.00537 0.00000 + 67 4PX 0.00730 0.00365 0.00365 0.00000 + 68 4PY 0.00290 0.00145 0.00145 0.00000 + 69 4PZ 0.00248 0.00124 0.00124 0.00000 + 70 5PX 0.00291 0.00146 0.00146 0.00000 + 71 5PY 0.00248 0.00124 0.00124 0.00000 + 72 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 73 5 H 1S 0.72856 0.36428 0.36428 0.00000 + 74 2S 0.22826 0.11413 0.11413 0.00000 + 75 3S 0.01075 0.00537 0.00537 0.00000 + 76 4PX 0.00730 0.00365 0.00365 0.00000 + 77 4PY 0.00290 0.00145 0.00145 0.00000 + 78 4PZ 0.00248 0.00124 0.00124 0.00000 + 79 5PX 0.00291 0.00146 0.00146 0.00000 + 80 5PY 0.00248 0.00124 0.00124 0.00000 + 81 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 82 6 H 1S 0.72856 0.36428 0.36428 0.00000 + 83 2S 0.22826 0.11413 0.11413 0.00000 + 84 3S 0.01075 0.00537 0.00537 0.00000 + 85 4PX 0.00071 0.00035 0.00035 0.00000 + 86 4PY 0.00949 0.00475 0.00475 0.00000 + 87 4PZ 0.00248 0.00124 0.00124 0.00000 + 88 5PX 0.00227 0.00113 0.00113 0.00000 + 89 5PY 0.00313 0.00156 0.00156 0.00000 + 90 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 91 7 H 1S 0.72856 0.36428 0.36428 0.00000 + 92 2S 0.22826 0.11413 0.11413 0.00000 + 93 3S 0.01075 0.00537 0.00537 0.00000 + 94 4PX 0.00730 0.00365 0.00365 0.00000 + 95 4PY 0.00290 0.00145 0.00145 0.00000 + 96 4PZ 0.00248 0.00124 0.00124 0.00000 + 97 5PX 0.00291 0.00146 0.00146 0.00000 + 98 5PY 0.00248 0.00124 0.00124 0.00000 + 99 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 100 8 H 1S 0.72856 0.36428 0.36428 0.00000 + 101 2S 0.22826 0.11413 0.11413 0.00000 + 102 3S 0.01075 0.00537 0.00537 0.00000 + 103 4PX 0.00730 0.00365 0.00365 0.00000 + 104 4PY 0.00290 0.00145 0.00145 0.00000 + 105 4PZ 0.00248 0.00124 0.00124 0.00000 + 106 5PX 0.00291 0.00146 0.00146 0.00000 + 107 5PY 0.00248 0.00124 0.00124 0.00000 + 108 5PZ -0.00457 -0.00229 -0.00229 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Si 12.530165 0.333993 0.409845 0.409845 0.409845 -0.012304 + 2 Si 0.333993 12.530165 -0.012304 -0.012304 -0.012304 0.409845 + 3 H 0.409845 -0.012304 0.561050 0.013037 0.013037 -0.000232 + 4 H 0.409845 -0.012304 0.013037 0.561050 0.013037 -0.001680 + 5 H 0.409845 -0.012304 0.013037 0.013037 0.561050 -0.001680 + 6 H -0.012304 0.409845 -0.000232 -0.001680 -0.001680 0.561050 + 7 H -0.012304 0.409845 -0.001680 -0.001680 -0.000232 0.013037 + 8 H -0.012304 0.409845 -0.001680 -0.000232 -0.001680 0.013037 + 7 8 + 1 Si -0.012304 -0.012304 + 2 Si 0.409845 0.409845 + 3 H -0.001680 -0.001680 + 4 H -0.001680 -0.000232 + 5 H -0.000232 -0.001680 + 6 H 0.013037 0.013037 + 7 H 0.561050 0.013037 + 8 H 0.013037 0.561050 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si -0.056782 0.000000 + 2 Si -0.056782 0.000000 + 3 H 0.018927 0.000000 + 4 H 0.018927 0.000000 + 5 H 0.018927 0.000000 + 6 H 0.018927 0.000000 + 7 H 0.018927 0.000000 + 8 H 0.018927 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + Electronic spatial extent (au): = 313.8546 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -32.0020 YY= -32.0020 ZZ= -32.9737 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3239 YY= 0.3239 ZZ= -0.6478 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -85.6299 YYYY= -85.6299 ZZZZ= -361.9535 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.4923 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -28.5433 XXZZ= -79.9898 YYZZ= -79.9898 + XXYZ= 2.4923 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.044373104296D+01 E-N=-1.566785639550D+03 KE= 5.812779407349D+02 + Symmetry AG KE= 2.657532651178D+02 + Symmetry BG KE= 2.605223395363D+01 + Symmetry AU KE= 2.599086499616D+01 + Symmetry BU KE= 2.634815766674D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.781813 92.240482 + 2 (A2U)--O -68.781813 92.240755 + 3 (A1G)--O -6.131116 13.238228 + 4 (A2U)--O -6.131009 13.239327 + 5 (A1G)--O -4.237129 12.186003 + 6 (EU)--O -4.236955 12.192005 + 7 (EU)--O -4.236955 12.192005 + 8 (EG)--O -4.236875 12.192757 + 9 (EG)--O -4.236875 12.192757 + 10 (A2U)--O -4.236481 12.199699 + 11 (A1G)--O -0.758956 1.099685 + 12 (A2U)--O -0.680921 1.065575 + 13 (EU)--O -0.498515 0.803428 + 14 (EU)--O -0.498515 0.803428 + 15 (EG)--O -0.471247 0.833360 + 16 (EG)--O -0.471247 0.833360 + 17 (A1G)--O -0.404180 1.086117 + 18 (A1G)--V 0.039214 0.106770 + 19 (A2U)--V 0.041483 0.101919 + 20 (EU)--V 0.064640 0.099417 + 21 (EU)--V 0.064640 0.099417 + 22 (EG)--V 0.071642 0.089269 + 23 (EG)--V 0.071642 0.089269 + 24 (A1G)--V 0.074543 0.110325 + 25 (EG)--V 0.088999 0.131741 + 26 (EG)--V 0.088999 0.131741 + 27 (EU)--V 0.102259 0.221840 + 28 (EU)--V 0.102259 0.221840 + 29 (A2U)--V 0.102941 0.142438 + 30 (A2U)--V 0.140100 0.558588 + 31 (EU)--V 0.159060 0.471127 + 32 (EU)--V 0.159060 0.471127 + 33 (A1G)--V 0.165391 0.460566 + 34 (EG)--V 0.195444 0.407580 + 35 (EG)--V 0.195444 0.407580 + 36 (A2U)--V 0.216773 0.601047 + 37 (EU)--V 0.238245 0.360599 + 38 (EU)--V 0.238245 0.360599 + 39 (A1G)--V 0.246719 0.411557 + 40 (A2U)--V 0.289429 1.114321 + 41 (EG)--V 0.320649 0.557958 + 42 (EG)--V 0.320649 0.557958 + 43 (A1G)--V 0.345356 0.789891 + 44 (A2U)--V 0.357395 0.709561 + 45 (EU)--V 0.370083 0.718626 + 46 (EU)--V 0.370083 0.718626 + 47 (EG)--V 0.399534 0.611823 + 48 (EG)--V 0.399534 0.611823 + 49 (EG)--V 0.410085 0.549680 + 50 (EG)--V 0.410085 0.549680 + 51 (A1U)--V 0.422040 0.485624 + 52 (EU)--V 0.436241 0.636529 + 53 (EU)--V 0.436241 0.636529 + 54 (A1G)--V 0.467307 0.637479 + 55 (A2G)--V 0.467389 0.533007 + 56 (EG)--V 0.537463 0.801246 + 57 (EG)--V 0.537463 0.801246 + 58 (A2U)--V 0.543933 0.674928 + 59 (EU)--V 0.546809 0.732433 + 60 (EU)--V 0.546809 0.732433 + 61 (EG)--V 0.584741 0.682702 + 62 (EG)--V 0.584741 0.682702 + 63 (A2U)--V 0.591319 1.222197 + 64 (EU)--V 0.606442 0.689554 + 65 (EU)--V 0.606442 0.689554 + 66 (EU)--V 0.690755 1.079091 + 67 (EU)--V 0.690755 1.079091 + 68 (A1G)--V 0.694091 1.229169 + 69 (A1G)--V 0.702009 1.082810 + 70 (A2U)--V 0.717417 1.814279 + 71 (EG)--V 0.764037 1.677152 + 72 (EG)--V 0.764037 1.677152 + 73 (A1G)--V 0.790643 1.762033 + 74 (A1G)--V 0.809953 1.850877 + 75 (EU)--V 0.813041 1.432621 + 76 (EU)--V 0.813041 1.432621 + 77 (EG)--V 0.909348 1.259331 + 78 (EG)--V 0.909348 1.259331 + 79 (A2U)--V 0.964705 1.975837 + 80 (EG)--V 1.001487 1.946350 + 81 (EG)--V 1.001487 1.946350 + 82 (EU)--V 1.007514 2.013530 + 83 (EU)--V 1.007514 2.013530 + 84 (A2U)--V 1.192683 2.196532 + 85 (A2U)--V 1.278849 1.767510 + 86 (EG)--V 1.384945 2.160447 + 87 (EG)--V 1.384945 2.160447 + 88 (A1G)--V 1.398823 2.158805 + 89 (EU)--V 1.443935 2.222979 + 90 (EU)--V 1.443935 2.222979 + 91 (A1U)--V 1.772473 2.110798 + 92 (A2G)--V 1.806397 2.141490 + 93 (EG)--V 1.909750 2.261890 + 94 (EG)--V 1.909750 2.261890 + 95 (EU)--V 1.910543 2.245395 + 96 (EU)--V 1.910543 2.245395 + 97 (A2U)--V 2.008627 2.347271 + 98 (A1G)--V 2.022425 2.468703 + 99 (EG)--V 2.125976 2.519202 + 100 (EG)--V 2.125976 2.519202 + 101 (EU)--V 2.131025 2.476729 + 102 (EU)--V 2.131025 2.476729 + 103 (A1G)--V 2.177232 2.980830 + 104 (A2U)--V 2.228550 3.075477 + 105 (EG)--V 2.289776 3.111568 + 106 (EG)--V 2.289776 3.111568 + 107 (EU)--V 2.377136 3.337669 + 108 (EU)--V 2.377136 3.337669 + Total kinetic energy from orbitals= 5.812779407349D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H6Si2\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,1\Si\Si,1,2.35421744\H,1,1.48548901,2,110.49912192\H,1,1.485 + 48901,2,110.49912192,3,120.,0\H,1,1.48548901,2,110.49912192,3,-120.,0\ + H,2,1.48548901,1,110.49912192,3,180.,0\H,2,1.48548901,1,110.49912192,6 + ,120.,0\H,2,1.48548901,1,110.49912192,6,-120.,0\\Version=ES64L-G09RevD + .01\State=1-A1G\HF=-581.3407215\MP2=-581.5829415\MP3=-581.6261656\PUHF + =-581.3407215\PMP2-0=-581.5829415\MP4SDQ=-581.6339462\CCSD=-581.635115 + 8\CCSD(T)=-581.6426754\RMSD=3.822e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\ + @ + + + THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE + + -- BERTRAND RUSSELL + Job cpu time: 0 days 0 hours 6 minutes 57.3 seconds. + File lengths (MBytes): RWF= 320 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:17:00 2019. diff --git a/G09/Small_core/Molecules/avdz/Si2H6.xyz b/G09/Small_core/Molecules/avdz/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Small_core/Molecules/avdz/SiH2_1A1.inp b/G09/Small_core/Molecules/avdz/SiH2_1A1.inp new file mode 100644 index 0000000..5fdb3c2 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH2_1A1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Small_core/Molecules/avdz/SiH2_1A1.out b/G09/Small_core/Molecules/avdz/SiH2_1A1.out new file mode 100644 index 0000000..b46df35 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH2_1A1.out @@ -0,0 +1,1978 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_1A1.inp + Output=SiH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7830.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7831. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 17:17:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.52562 + A 45.67373 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.091384 0.000000 1.066015 + 3 1 0 -1.091384 0.000000 1.066015 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.525617 0.000000 + 3 H 1.525617 2.182768 0.000000 + Stoichiometry H2Si + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.133252 + 2 1 0 0.000000 1.091384 -0.932763 + 3 1 0 0.000000 -1.091384 -0.932763 + --------------------------------------------------------------------- + Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728 + Leave Link 202 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.251809438826 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.251809438826 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.251809438826 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.251809438826 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.251809438826 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.251809438826 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.251809438826 + 0.8230000000D-01 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.062416893914 -1.762666071784 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.062416893914 -1.762666071784 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.062416893914 -1.762666071784 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.062416893914 -1.762666071784 + 0.1410000000D+00 0.1000000000D+01 + There are 22 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 13 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 9.9545476203 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 45 RedAO= T EigKep= 2.07D-03 NBF= 20 4 8 13 + NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 + Leave Link 302 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.739741865101 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) + (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) + (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) + (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1418816. + IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635 + LenX= 33239635 LenY= 33236985 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.003243646827 + DIIS: error= 2.41D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.003243646827 IErMin= 1 ErrMin= 2.41D-02 + ErrMax= 2.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 2.64D-02 + IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + GapD= 0.357 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.50D-03 MaxDP=5.30D-02 OVMax= 4.10D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.010717437132 Delta-E= -0.007473790305 Rises=F Damp=T + DIIS: error= 1.21D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.010717437132 IErMin= 2 ErrMin= 1.21D-02 + ErrMax= 1.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-03 BMatP= 2.64D-02 + IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 + Coeff-Com: -0.106D+01 0.206D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.933D+00 0.193D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=3.63D-03 MaxDP=4.22D-02 DE=-7.47D-03 OVMax= 7.01D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -290.019094529818 Delta-E= -0.008377092686 Rises=F Damp=F + DIIS: error= 6.40D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.019094529818 IErMin= 3 ErrMin= 6.40D-04 + ErrMax= 6.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 7.11D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.40D-03 + Coeff-Com: 0.266D+00-0.539D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.264D+00-0.535D+00 0.127D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=4.83D-04 MaxDP=1.06D-02 DE=-8.38D-03 OVMax= 3.60D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -290.019132368162 Delta-E= -0.000037838343 Rises=F Damp=F + DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.019132368162 IErMin= 4 ErrMin= 1.55D-04 + ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 1.27D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 + Coeff-Com: -0.244D-01 0.525D-01-0.260D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.244D-01 0.524D-01-0.259D+00 0.123D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=7.52D-05 MaxDP=1.61D-03 DE=-3.78D-05 OVMax= 9.12D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -290.019134061623 Delta-E= -0.000001693461 Rises=F Damp=F + DIIS: error= 3.15D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.019134061623 IErMin= 5 ErrMin= 3.15D-05 + ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01 + Coeff: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=9.02D-05 DE=-1.69D-06 OVMax= 2.40D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -290.019134146065 Delta-E= -0.000000084442 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.019134146065 IErMin= 6 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 1.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01 + Coeff: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=3.43D-05 DE=-8.44D-08 OVMax= 3.76D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -290.019134148101 Delta-E= -0.000000002035 Rises=F Damp=F + DIIS: error= 2.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.019134148101 IErMin= 7 ErrMin= 2.77D-07 + ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 4.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00 + Coeff-Com: 0.117D+01 + Coeff: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00 + Coeff: 0.117D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=2.77D-07 MaxDP=3.42D-06 DE=-2.04D-09 OVMax= 2.66D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -290.019134148112 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.18D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.019134148112 IErMin= 8 ErrMin= 2.18D-08 + ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-14 BMatP= 3.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01 + Coeff-Com: -0.235D+00 0.121D+01 + Coeff: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01 + Coeff: -0.235D+00 0.121D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=3.09D-08 MaxDP=5.66D-07 DE=-1.15D-11 OVMax= 2.25D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -290.019134148113 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.84D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.019134148113 IErMin= 9 ErrMin= 3.84D-09 + ErrMax= 3.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-16 BMatP= 2.65D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02 + Coeff-Com: 0.287D-01-0.233D+00 0.121D+01 + Coeff: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02 + Coeff: 0.287D-01-0.233D+00 0.121D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=2.82D-09 MaxDP=2.71D-08 DE=-3.41D-13 OVMax= 3.35D-08 + + SCF Done: E(ROHF) = -290.019134148 A.U. after 9 cycles + NFock= 9 Conv=0.28D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.899409017575D+02 PE=-7.114953505645D+02 EE= 1.215807670386D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.32D-06 + Largest core mixing into a valence orbital is 3.42D-06 + Largest valence mixing into a core orbital is 4.32D-06 + Largest core mixing into a valence orbital is 3.42D-06 + Range of M.O.s used for correlation: 2 45 + NBasis= 45 NAE= 8 NBE= 8 NFC= 1 NFV= 0 + NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37 + + **** Warning!!: The largest alpha MO coefficient is 0.10447118D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10447118D+02 + + Singles contribution to E2= -0.4009490109D-16 + Leave Link 801 at Fri Apr 5 17:17:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33334509 + LASXX= 68533 LTotXX= 68533 LenRXX= 145168 + LTotAB= 76635 MaxLAS= 258720 LenRXY= 0 + NonZer= 213701 LenScr= 720896 LnRSAI= 258720 + LnScr1= 720896 LExtra= 0 Total= 1845680 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33334509 + LASXX= 68533 LTotXX= 68533 LenRXX= 122289 + LTotAB= 53756 MaxLAS= 258720 LenRXY= 0 + NonZer= 190822 LenScr= 720896 LnRSAI= 258720 + LnScr1= 720896 LExtra= 0 Total= 1822801 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3089584045D-02 E2= -0.6173546647D-02 + alpha-beta T2 = 0.4545661821D-01 E2= -0.8807628996D-01 + beta-beta T2 = 0.3089584045D-02 E2= -0.6173546647D-02 + ANorm= 0.1025492948D+01 + E2 = -0.1004233833D+00 EUMP2 = -0.29011955753137D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29001913415D+03 E(PMP2)= -0.29011955753D+03 + Leave Link 804 at Fri Apr 5 17:17:02 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.24078350D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4767968D-02 conv= 1.00D-05. + RLE energy= -0.0982069004 + E3= -0.21811842D-01 EROMP3= -0.29014136937D+03 + E4(SDQ)= -0.50507453D-02 ROMP4(SDQ)= -0.29014642012D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.98156875E-01 E(Corr)= -290.11729102 + NORM(A)= 0.10240986D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2058526D-01 conv= 1.00D-05. + RLE energy= -0.1014790040 + DE(Corr)= -0.11950387 E(CORR)= -290.13863802 Delta=-2.13D-02 + NORM(A)= 0.10260194D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9756555D-01 conv= 1.00D-05. + RLE energy= -0.1147910700 + DE(Corr)= -0.12042845 E(CORR)= -290.13956260 Delta=-9.25D-04 + NORM(A)= 0.10357667D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0519303D-01 conv= 1.00D-05. + RLE energy= -0.1235318051 + DE(Corr)= -0.12446977 E(CORR)= -290.14360391 Delta=-4.04D-03 + NORM(A)= 0.10445315D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0230323D-02 conv= 1.00D-05. + RLE energy= -0.1289256917 + DE(Corr)= -0.12734959 E(CORR)= -290.14648374 Delta=-2.88D-03 + NORM(A)= 0.10505706D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7521192D-03 conv= 1.00D-05. + RLE energy= -0.1290161364 + DE(Corr)= -0.12900536 E(CORR)= -290.14813951 Delta=-1.66D-03 + NORM(A)= 0.10507204D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0843821D-03 conv= 1.00D-05. + RLE energy= -0.1290385508 + DE(Corr)= -0.12903374 E(CORR)= -290.14816789 Delta=-2.84D-05 + NORM(A)= 0.10507774D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1983831D-04 conv= 1.00D-05. + RLE energy= -0.1290499881 + DE(Corr)= -0.12904204 E(CORR)= -290.14817619 Delta=-8.30D-06 + NORM(A)= 0.10508015D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2437107D-04 conv= 1.00D-05. + RLE energy= -0.1290455008 + DE(Corr)= -0.12904671 E(CORR)= -290.14818086 Delta=-4.67D-06 + NORM(A)= 0.10507974D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1286059D-05 conv= 1.00D-05. + RLE energy= -0.1290454066 + DE(Corr)= -0.12904546 E(CORR)= -290.14817961 Delta= 1.24D-06 + NORM(A)= 0.10507974D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5031969D-05 conv= 1.00D-05. + RLE energy= -0.1290452624 + DE(Corr)= -0.12904533 E(CORR)= -290.14817948 Delta= 1.35D-07 + NORM(A)= 0.10507975D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.7437999D-06 conv= 1.00D-05. + RLE energy= -0.1290453501 + DE(Corr)= -0.12904531 E(CORR)= -290.14817946 Delta= 1.84D-08 + NORM(A)= 0.10507977D+01 + CI/CC converged in 12 iterations to DelEn= 1.84D-08 Conv= 1.00D-07 ErrA1= 5.74D-06 Conv= 1.00D-05 + Largest amplitude= 8.30D-02 + Time for triples= 19.63 seconds. + T4(CCSD)= -0.30399717D-02 + T5(CCSD)= 0.54434965D-04 + CCSD(T)= -0.29015116500D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:18:27 2019, MaxMem= 33554432 cpu: 24.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) + (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) + (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331 + Alpha occ. eigenvalues -- -0.67556 -0.45494 -0.33893 + Alpha virt. eigenvalues -- -0.00357 0.04327 0.06214 0.07245 0.09055 + Alpha virt. eigenvalues -- 0.09305 0.14612 0.18095 0.20434 0.21451 + Alpha virt. eigenvalues -- 0.21521 0.21707 0.35415 0.35879 0.37014 + Alpha virt. eigenvalues -- 0.38984 0.45209 0.46291 0.46907 0.50235 + Alpha virt. eigenvalues -- 0.55558 0.62964 0.64880 0.70474 0.70862 + Alpha virt. eigenvalues -- 0.71372 0.74870 0.91660 0.97935 1.12555 + Alpha virt. eigenvalues -- 1.29404 1.82814 1.90221 1.95093 2.01934 + Alpha virt. eigenvalues -- 2.19956 2.23718 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O + Eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331 + 1 1 Si 1S 1.00085 -0.26469 0.00000 0.00000 -0.00185 + 2 2S -0.00311 1.03340 0.00000 0.00000 0.00719 + 3 3S 0.00077 0.03504 0.00000 0.00000 -0.00154 + 4 4S -0.00094 -0.02305 0.00000 0.00000 -0.01068 + 5 5S 0.00070 0.01971 0.00000 0.00000 -0.00017 + 6 6PX 0.00000 0.00000 0.99380 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.99440 0.00000 + 8 6PZ -0.00006 -0.00626 0.00000 0.00000 0.99474 + 9 7PX 0.00000 0.00000 0.02179 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.02009 0.00000 + 11 7PZ -0.00002 -0.00187 0.00000 0.00000 0.01854 + 12 8PX 0.00000 0.00000 -0.00497 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00212 0.00000 + 14 8PZ 0.00014 0.00205 0.00000 0.00000 0.00264 + 15 9PX 0.00000 0.00000 0.00149 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00115 0.00000 + 17 9PZ -0.00015 -0.00401 0.00000 0.00000 0.00025 + 18 10D 0 0.00000 -0.00003 0.00000 0.00000 -0.00072 + 19 10D+1 0.00000 0.00000 -0.00042 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 -0.00150 0.00000 + 21 10D+2 -0.00001 -0.00020 0.00000 0.00000 0.00043 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00003 -0.00047 0.00000 0.00000 -0.00037 + 24 11D+1 0.00000 0.00000 0.00037 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.00132 0.00000 + 26 11D+2 0.00002 -0.00001 0.00000 0.00000 0.00076 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00005 -0.00039 0.00000 0.00081 -0.00093 + 29 2S 0.00017 0.00180 0.00000 -0.00659 0.00648 + 30 3S -0.00025 -0.00716 0.00000 -0.00172 0.00029 + 31 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 32 4PY 0.00004 0.00034 0.00000 -0.00032 0.00037 + 33 4PZ -0.00003 -0.00023 0.00000 0.00031 -0.00047 + 34 5PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 35 5PY -0.00003 0.00030 0.00000 0.00238 -0.00218 + 36 5PZ 0.00000 -0.00092 0.00000 -0.00231 0.00187 + 37 3 H 1S -0.00005 -0.00039 0.00000 -0.00081 -0.00093 + 38 2S 0.00017 0.00180 0.00000 0.00659 0.00648 + 39 3S -0.00025 -0.00716 0.00000 0.00172 0.00029 + 40 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 41 4PY -0.00004 -0.00034 0.00000 -0.00032 -0.00037 + 42 4PZ -0.00003 -0.00023 0.00000 -0.00031 -0.00047 + 43 5PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 44 5PY 0.00003 -0.00030 0.00000 0.00238 0.00218 + 45 5PZ 0.00000 -0.00092 0.00000 0.00231 0.00187 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--V (A1)--V + Eigenvalues -- -0.67556 -0.45494 -0.33893 -0.00357 0.04327 + 1 1 Si 1S 0.05474 0.00000 0.03340 0.00000 0.01455 + 2 2S -0.22110 0.00000 -0.13554 0.00000 -0.04537 + 3 3S 0.41482 0.00000 0.27719 0.00000 0.15402 + 4 4S 0.30532 0.00000 0.43528 0.00000 0.34790 + 5 5S -0.03743 0.00000 0.03785 0.00000 4.05135 + 6 6PX 0.00000 0.00000 0.00000 -0.14951 0.00000 + 7 6PY 0.00000 -0.15317 0.00000 0.00000 0.00000 + 8 6PZ 0.05504 0.00000 -0.16959 0.00000 0.01180 + 9 7PX 0.00000 0.00000 0.00000 0.32013 0.00000 + 10 7PY 0.00000 0.33264 0.00000 0.00000 0.00000 + 11 7PZ -0.10195 0.00000 0.38755 0.00000 -0.04085 + 12 8PX 0.00000 0.00000 0.00000 0.45154 0.00000 + 13 8PY 0.00000 0.20582 0.00000 0.00000 0.00000 + 14 8PZ -0.02898 0.00000 0.33063 0.00000 -0.36454 + 15 9PX 0.00000 0.00000 0.00000 0.46091 0.00000 + 16 9PY 0.00000 -0.01304 0.00000 0.00000 0.00000 + 17 9PZ 0.01103 0.00000 0.02236 0.00000 -1.55901 + 18 10D 0 0.01355 0.00000 -0.02823 0.00000 -0.00513 + 19 10D+1 0.00000 0.00000 0.00000 -0.00724 0.00000 + 20 10D-1 0.00000 -0.10744 0.00000 0.00000 0.00000 + 21 10D+2 -0.02353 0.00000 0.03716 0.00000 0.01068 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00782 0.00000 -0.01484 0.00000 0.11320 + 24 11D+1 0.00000 0.00000 0.00000 -0.02070 0.00000 + 25 11D-1 0.00000 -0.02561 0.00000 0.00000 0.00000 + 26 11D+2 -0.00140 0.00000 0.01000 0.00000 -0.12380 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.22629 0.30895 -0.17103 0.00000 0.00368 + 29 2S 0.08190 0.17847 -0.14775 0.00000 -0.29460 + 30 3S 0.01645 0.02138 -0.00842 0.00000 -2.60475 + 31 4PX 0.00000 0.00000 0.00000 0.01041 0.00000 + 32 4PY -0.01401 -0.00790 0.00617 0.00000 -0.00780 + 33 4PZ 0.01359 0.01303 0.00072 0.00000 0.00571 + 34 5PX 0.00000 0.00000 0.00000 -0.00576 0.00000 + 35 5PY 0.00135 -0.00192 0.00224 0.00000 0.08863 + 36 5PZ 0.00384 -0.00141 -0.01070 0.00000 -0.04910 + 37 3 H 1S 0.22629 -0.30895 -0.17103 0.00000 0.00368 + 38 2S 0.08190 -0.17847 -0.14775 0.00000 -0.29460 + 39 3S 0.01645 -0.02138 -0.00842 0.00000 -2.60475 + 40 4PX 0.00000 0.00000 0.00000 0.01041 0.00000 + 41 4PY 0.01401 -0.00790 -0.00617 0.00000 0.00780 + 42 4PZ 0.01359 -0.01303 0.00072 0.00000 0.00571 + 43 5PX 0.00000 0.00000 0.00000 -0.00576 0.00000 + 44 5PY -0.00135 -0.00192 -0.00224 0.00000 -0.08863 + 45 5PZ 0.00384 0.00141 -0.01070 0.00000 -0.04910 + 11 12 13 14 15 + (B2)--V (A1)--V (B2)--V (B1)--V (A1)--V + Eigenvalues -- 0.06214 0.07245 0.09055 0.09305 0.14612 + 1 1 Si 1S 0.00000 -0.00327 0.00000 0.00000 -0.01288 + 2 2S 0.00000 -0.01676 0.00000 0.00000 0.14178 + 3 3S 0.00000 -0.09088 0.00000 0.00000 0.07994 + 4 4S 0.00000 1.30806 0.00000 0.00000 -1.90217 + 5 5S 0.00000 -1.02827 0.00000 0.00000 8.45265 + 6 6PX 0.00000 0.00000 0.00000 0.11755 0.00000 + 7 6PY -0.00212 0.00000 0.05612 0.00000 0.00000 + 8 6PZ 0.00000 0.04208 0.00000 0.00000 0.02072 + 9 7PX 0.00000 0.00000 0.00000 -0.20793 0.00000 + 10 7PY 0.00508 0.00000 -0.15709 0.00000 0.00000 + 11 7PZ 0.00000 -0.11720 0.00000 0.00000 -0.02150 + 12 8PX 0.00000 0.00000 0.00000 -0.85724 0.00000 + 13 8PY -0.26093 0.00000 -1.09193 0.00000 0.00000 + 14 8PZ 0.00000 -0.97263 0.00000 0.00000 -0.55418 + 15 9PX 0.00000 0.00000 0.00000 1.16752 0.00000 + 16 9PY 2.12207 0.00000 -2.04695 0.00000 0.00000 + 17 9PZ 0.00000 1.50332 0.00000 0.00000 -1.90523 + 18 10D 0 0.00000 0.03358 0.00000 0.00000 0.00525 + 19 10D+1 0.00000 0.00000 0.00000 0.01063 0.00000 + 20 10D-1 0.08636 0.00000 0.02865 0.00000 0.00000 + 21 10D+2 0.00000 -0.05131 0.00000 0.00000 0.01654 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.07034 0.00000 0.00000 0.00938 + 24 11D+1 0.00000 0.00000 0.00000 0.00377 0.00000 + 25 11D-1 -0.02187 0.00000 0.34724 0.00000 0.00000 + 26 11D+2 0.00000 -0.10961 0.00000 0.00000 0.11127 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.06667 0.04747 -0.00661 0.00000 0.00139 + 29 2S 0.00862 -0.50737 0.63650 0.00000 -0.30569 + 30 3S -1.70941 0.34859 4.47116 0.00000 -3.52869 + 31 4PX 0.00000 0.00000 0.00000 -0.00304 0.00000 + 32 4PY 0.00327 -0.00461 0.00642 0.00000 0.00275 + 33 4PZ 0.00184 0.00749 -0.00861 0.00000 -0.00584 + 34 5PX 0.00000 0.00000 0.00000 -0.00412 0.00000 + 35 5PY -0.06432 0.19497 -0.18351 0.00000 0.03142 + 36 5PZ 0.06155 -0.17039 0.20374 0.00000 0.03030 + 37 3 H 1S 0.06667 0.04747 0.00661 0.00000 0.00139 + 38 2S -0.00862 -0.50737 -0.63650 0.00000 -0.30569 + 39 3S 1.70941 0.34859 -4.47116 0.00000 -3.52869 + 40 4PX 0.00000 0.00000 0.00000 -0.00304 0.00000 + 41 4PY 0.00327 0.00461 0.00642 0.00000 -0.00275 + 42 4PZ -0.00184 0.00749 0.00861 0.00000 -0.00584 + 43 5PX 0.00000 0.00000 0.00000 -0.00412 0.00000 + 44 5PY -0.06432 -0.19497 -0.18351 0.00000 -0.03142 + 45 5PZ -0.06155 -0.17039 -0.20374 0.00000 0.03030 + 16 17 18 19 20 + (B2)--V (A1)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 0.18095 0.20434 0.21451 0.21521 0.21707 + 1 1 Si 1S 0.00000 -0.02009 -0.00677 0.00000 0.00000 + 2 2S 0.00000 0.10525 0.00283 0.00000 0.00000 + 3 3S 0.00000 -0.12586 -0.10841 0.00000 0.00000 + 4 4S 0.00000 -0.39792 0.95597 0.00000 0.00000 + 5 5S 0.00000 4.07661 1.69143 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00992 + 7 6PY -0.10509 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 -0.06237 -0.02638 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.03251 + 10 7PY 0.20543 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.11444 0.04545 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.10258 + 13 8PY 0.43453 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.01843 -0.87296 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00420 + 16 9PY -2.03957 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 -1.18285 -0.39767 0.00000 0.00000 + 18 10D 0 0.00000 0.01302 0.07728 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.04227 + 20 10D-1 0.10244 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 -0.07224 -0.01156 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.03833 0.00000 + 23 11D 0 0.00000 0.09665 1.21798 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.04763 + 25 11D-1 0.70980 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.82530 0.07926 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 1.01633 0.00000 + 28 2 H 1S -0.16400 0.11183 0.03165 0.00000 0.00000 + 29 2S -0.03819 -0.16283 -0.82317 0.00000 0.00000 + 30 3S 2.95716 -1.91912 -0.74920 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.01269 -0.01283 + 32 4PY 0.01029 0.00370 -0.01035 0.00000 0.00000 + 33 4PZ -0.00354 0.00887 -0.01466 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 -0.04788 0.08903 + 35 5PY -0.06634 0.16062 0.29102 0.00000 0.00000 + 36 5PZ 0.14083 -0.13921 -0.03378 0.00000 0.00000 + 37 3 H 1S 0.16400 0.11183 0.03165 0.00000 0.00000 + 38 2S 0.03819 -0.16283 -0.82317 0.00000 0.00000 + 39 3S -2.95716 -1.91912 -0.74920 0.00000 0.00000 + 40 4PX 0.00000 0.00000 0.00000 -0.01269 -0.01283 + 41 4PY 0.01029 -0.00370 0.01035 0.00000 0.00000 + 42 4PZ 0.00354 0.00887 -0.01466 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.04788 0.08903 + 44 5PY -0.06634 -0.16062 -0.29102 0.00000 0.00000 + 45 5PZ -0.14083 -0.13921 -0.03378 0.00000 0.00000 + 21 22 23 24 25 + (A1)--V (B2)--V (A1)--V (B2)--V (A2)--V + Eigenvalues -- 0.35415 0.35879 0.37014 0.38984 0.45209 + 1 1 Si 1S 0.01716 0.00000 -0.00560 0.00000 0.00000 + 2 2S -0.13076 0.00000 -0.18732 0.00000 0.00000 + 3 3S 0.03748 0.00000 -0.47471 0.00000 0.00000 + 4 4S 2.03686 0.00000 9.02109 0.00000 0.00000 + 5 5S 4.54762 0.00000 0.46480 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00819 0.00000 0.13695 0.00000 + 8 6PZ 0.07694 0.00000 -0.09865 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.00780 0.00000 -0.32239 0.00000 + 11 7PZ -0.18419 0.00000 0.18980 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 5.37368 0.00000 1.73872 0.00000 + 14 8PZ -2.55657 0.00000 -5.62374 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.89460 0.00000 -0.10474 0.00000 + 17 9PZ -0.98388 0.00000 0.57975 0.00000 0.00000 + 18 10D 0 0.01263 0.00000 0.02649 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -0.09674 0.00000 -0.11249 0.00000 + 21 10D+2 0.02451 0.00000 -0.05307 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.09644 + 23 11D 0 0.56249 0.00000 0.74844 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 -3.24333 0.00000 0.26886 0.00000 + 26 11D+2 -1.39248 0.00000 -0.89635 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.16017 + 28 2 H 1S -0.06558 -0.06645 -0.09454 -0.03569 0.00000 + 29 2S -2.97063 -5.28809 -5.07811 -0.88100 0.00000 + 30 3S -1.51096 -2.11985 -0.36936 -0.99752 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 -0.02762 + 32 4PY 0.00650 0.01163 -0.00161 -0.00518 0.00000 + 33 4PZ -0.00755 -0.00786 0.00287 -0.00062 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 1.28288 + 35 5PY -0.06306 0.64953 1.45615 0.83615 0.00000 + 36 5PZ -0.03803 -0.74552 -1.06873 -0.95427 0.00000 + 37 3 H 1S -0.06558 0.06645 -0.09454 0.03569 0.00000 + 38 2S -2.97063 5.28809 -5.07811 0.88100 0.00000 + 39 3S -1.51096 2.11985 -0.36936 0.99752 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.02762 + 41 4PY -0.00650 0.01163 0.00161 -0.00518 0.00000 + 42 4PZ -0.00755 0.00786 0.00287 0.00062 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 -1.28288 + 44 5PY 0.06306 0.64953 -1.45615 0.83615 0.00000 + 45 5PZ -0.03803 0.74552 -1.06873 0.95427 0.00000 + 26 27 28 29 30 + (A1)--V (B1)--V (B2)--V (B1)--V (A1)--V + Eigenvalues -- 0.46291 0.46907 0.50235 0.55558 0.62964 + 1 1 Si 1S -0.00870 0.00000 0.00000 0.00000 -0.03763 + 2 2S 0.06266 0.00000 0.00000 0.00000 -0.14759 + 3 3S -0.03220 0.00000 0.00000 0.00000 -0.99778 + 4 4S -1.74004 0.00000 0.00000 0.00000 2.42399 + 5 5S -2.49896 0.00000 0.00000 0.00000 -1.93768 + 6 6PX 0.00000 0.02859 0.00000 -0.31098 0.00000 + 7 6PY 0.00000 0.00000 -0.03497 0.00000 0.00000 + 8 6PZ -0.01581 0.00000 0.00000 0.00000 0.18817 + 9 7PX 0.00000 -0.16300 0.00000 1.37863 0.00000 + 10 7PY 0.00000 0.00000 0.09014 0.00000 0.00000 + 11 7PZ 0.01895 0.00000 0.00000 0.00000 -0.86527 + 12 8PX 0.00000 1.98949 0.00000 -1.24231 0.00000 + 13 8PY 0.00000 0.00000 2.99477 0.00000 0.00000 + 14 8PZ 3.19045 0.00000 0.00000 0.00000 0.43477 + 15 9PX 0.00000 -0.12277 0.00000 0.52255 0.00000 + 16 9PY 0.00000 0.00000 0.25966 0.00000 0.00000 + 17 9PZ 0.46107 0.00000 0.00000 0.00000 0.14808 + 18 10D 0 0.09996 0.00000 0.00000 0.00000 -0.32989 + 19 10D+1 0.00000 0.11068 0.00000 -0.01430 0.00000 + 20 10D-1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 21 10D+2 0.10937 0.00000 0.00000 0.00000 0.66382 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -2.05857 0.00000 0.00000 0.00000 0.33323 + 24 11D+1 0.00000 -1.31275 0.00000 -0.13672 0.00000 + 25 11D-1 0.00000 0.00000 -1.21360 0.00000 0.00000 + 26 11D+2 -0.34736 0.00000 0.00000 0.00000 -0.31735 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.02994 0.00000 -0.00394 0.00000 -0.18726 + 29 2S 2.08154 0.00000 -2.02389 0.00000 -0.12150 + 30 3S 0.82384 0.00000 -0.41253 0.00000 0.53605 + 31 4PX 0.00000 0.02953 0.00000 0.02224 0.00000 + 32 4PY 0.01133 0.00000 0.03171 0.00000 -0.03330 + 33 4PZ 0.02167 0.00000 0.02256 0.00000 0.01168 + 34 5PX 0.00000 -1.50469 0.00000 -0.16545 0.00000 + 35 5PY -1.21116 0.00000 -0.95876 0.00000 0.25739 + 36 5PZ -1.04557 0.00000 -1.12146 0.00000 -0.06910 + 37 3 H 1S -0.02994 0.00000 0.00394 0.00000 -0.18726 + 38 2S 2.08154 0.00000 2.02389 0.00000 -0.12150 + 39 3S 0.82384 0.00000 0.41253 0.00000 0.53605 + 40 4PX 0.00000 0.02953 0.00000 0.02224 0.00000 + 41 4PY -0.01133 0.00000 0.03171 0.00000 0.03330 + 42 4PZ 0.02167 0.00000 -0.02256 0.00000 0.01168 + 43 5PX 0.00000 -1.50469 0.00000 -0.16545 0.00000 + 44 5PY 1.21116 0.00000 -0.95876 0.00000 -0.25739 + 45 5PZ -1.04557 0.00000 1.12146 0.00000 -0.06910 + 31 32 33 34 35 + (B2)--V (A2)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 0.64880 0.70474 0.70862 0.71372 0.74870 + 1 1 Si 1S 0.00000 0.00000 0.08609 0.00000 -0.04986 + 2 2S 0.00000 0.00000 0.35097 0.00000 -0.24628 + 3 3S 0.00000 0.00000 2.29741 0.00000 -1.41844 + 4 4S 0.00000 0.00000 -4.27683 0.00000 3.24022 + 5 5S 0.00000 0.00000 4.27996 0.00000 -1.55260 + 6 6PX 0.00000 0.00000 0.00000 -0.01056 0.00000 + 7 6PY 0.21291 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.04981 0.00000 -0.04434 + 9 7PX 0.00000 0.00000 0.00000 0.05089 0.00000 + 10 7PY -1.02299 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.27081 0.00000 0.25657 + 12 8PX 0.00000 0.00000 0.00000 -0.54333 0.00000 + 13 8PY 1.94701 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.71587 0.00000 -1.90104 + 15 9PX 0.00000 0.00000 0.00000 0.02381 0.00000 + 16 9PY -0.96043 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.93944 0.00000 0.39297 + 18 10D 0 0.00000 0.00000 0.37291 0.00000 1.03423 + 19 10D+1 0.00000 0.00000 0.00000 1.20242 0.00000 + 20 10D-1 -0.75768 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.56104 0.00000 0.32758 + 22 10D-2 0.00000 1.19781 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.21123 0.00000 0.36100 + 24 11D+1 0.00000 0.00000 0.00000 -0.33977 0.00000 + 25 11D-1 -0.13861 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.08339 0.00000 -0.13778 + 27 11D-2 0.00000 -0.41923 0.00000 0.00000 0.00000 + 28 2 H 1S 0.18287 0.00000 -0.07127 0.00000 0.02558 + 29 2S -1.25690 0.00000 0.86477 0.00000 -1.29300 + 30 3S 1.39055 0.00000 -1.69584 0.00000 0.66782 + 31 4PX 0.00000 0.03032 0.00000 -0.02923 0.00000 + 32 4PY 0.04287 0.00000 -0.05262 0.00000 0.00047 + 33 4PZ -0.05774 0.00000 0.01928 0.00000 -0.05085 + 34 5PX 0.00000 -0.31976 0.00000 0.42753 0.00000 + 35 5PY -0.39334 0.00000 0.25599 0.00000 0.42417 + 36 5PZ 0.11685 0.00000 -0.09940 0.00000 0.62152 + 37 3 H 1S -0.18287 0.00000 -0.07127 0.00000 0.02558 + 38 2S 1.25690 0.00000 0.86477 0.00000 -1.29300 + 39 3S -1.39055 0.00000 -1.69584 0.00000 0.66782 + 40 4PX 0.00000 -0.03032 0.00000 -0.02923 0.00000 + 41 4PY 0.04287 0.00000 0.05262 0.00000 -0.00047 + 42 4PZ 0.05774 0.00000 0.01928 0.00000 -0.05085 + 43 5PX 0.00000 0.31976 0.00000 0.42753 0.00000 + 44 5PY -0.39334 0.00000 -0.25599 0.00000 -0.42417 + 45 5PZ -0.11685 0.00000 -0.09940 0.00000 0.62152 + 36 37 38 39 40 + (A1)--V (B2)--V (A1)--V (B2)--V (B2)--V + Eigenvalues -- 0.91660 0.97935 1.12555 1.29404 1.82814 + 1 1 Si 1S -0.00329 0.00000 -0.01220 0.00000 0.00000 + 2 2S -0.16655 0.00000 -0.05285 0.00000 0.00000 + 3 3S -0.38534 0.00000 -0.30627 0.00000 0.00000 + 4 4S 10.44712 0.00000 10.02041 0.00000 0.00000 + 5 5S -1.71157 0.00000 2.06232 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.21293 0.00000 -0.00873 -0.00634 + 8 6PZ 0.23410 0.00000 0.02676 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -1.49632 0.00000 -0.35545 0.16064 + 11 7PZ -1.49703 0.00000 -0.58926 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -4.48767 0.00000 -4.39256 1.44751 + 14 8PZ -3.96104 0.00000 -5.24545 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.10087 0.00000 -0.26166 0.03570 + 17 9PZ 0.59976 0.00000 -0.25895 0.00000 0.00000 + 18 10D 0 0.59134 0.00000 0.02167 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 1.43218 0.00000 -0.36167 -0.21989 + 21 10D+2 -0.99286 0.00000 0.11641 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.32499 0.00000 0.72771 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 1.19796 0.00000 2.08125 -0.44043 + 26 11D+2 -0.25162 0.00000 -1.19386 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.14288 -0.05249 1.19107 -1.31469 0.11182 + 29 2S -5.34832 5.96954 -7.26328 6.17534 -1.37944 + 30 3S 0.46926 0.83842 -0.71528 0.59133 -0.03658 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.03802 0.01921 0.04923 0.03164 0.70925 + 33 4PZ 0.01829 -0.02359 0.01126 0.08257 0.40913 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 1.74237 -1.77883 1.49238 -1.15315 -0.28869 + 36 5PZ -1.45559 1.83463 -1.33087 1.09349 -0.67138 + 37 3 H 1S -0.14288 0.05249 1.19107 1.31469 -0.11182 + 38 2S -5.34832 -5.96954 -7.26328 -6.17534 1.37944 + 39 3S 0.46926 -0.83842 -0.71528 -0.59133 0.03658 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.03802 0.01921 -0.04923 0.03164 0.70925 + 42 4PZ 0.01829 0.02359 0.01126 -0.08257 -0.40913 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -1.74237 -1.77883 -1.49238 -1.15315 -0.28869 + 45 5PZ -1.45559 -1.83463 -1.33087 -1.09349 0.67138 + 41 42 43 44 45 + (A2)--V (B1)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- 1.90221 1.95093 2.01934 2.19956 2.23718 + 1 1 Si 1S 0.00000 0.00000 0.01216 0.00000 0.02861 + 2 2S 0.00000 0.00000 -0.05983 0.00000 -0.08452 + 3 3S 0.00000 0.00000 0.14058 0.00000 0.42842 + 4 4S 0.00000 0.00000 1.38174 0.00000 0.47683 + 5 5S 0.00000 0.00000 0.26254 0.00000 -0.42274 + 6 6PX 0.00000 0.04046 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.16757 0.00000 + 8 6PZ 0.00000 0.00000 0.03516 0.00000 0.13476 + 9 7PX 0.00000 -0.13179 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 -0.97995 0.00000 + 11 7PZ 0.00000 0.00000 -0.30197 0.00000 -0.74406 + 12 8PX 0.00000 0.59084 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 -0.51626 0.00000 + 14 8PZ 0.00000 0.00000 -1.14908 0.00000 0.04703 + 15 9PX 0.00000 0.03380 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.32021 0.00000 + 17 9PZ 0.00000 0.00000 -0.07324 0.00000 0.07981 + 18 10D 0 0.00000 0.00000 -0.17323 0.00000 0.38175 + 19 10D+1 0.00000 0.25428 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 1.04893 0.00000 + 21 10D+2 0.00000 0.00000 -0.35645 0.00000 -0.29481 + 22 10D-2 -0.26756 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.62311 0.00000 -0.22095 + 24 11D+1 0.00000 -0.44221 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.03509 0.00000 + 26 11D+2 0.00000 0.00000 0.14668 0.00000 -0.06359 + 27 11D-2 0.41546 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 -0.00992 0.36923 -0.27309 + 29 2S 0.00000 0.00000 -1.07952 0.98537 -0.37712 + 30 3S 0.00000 0.00000 -0.04672 -0.56754 0.24291 + 31 4PX 0.84481 0.85391 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 -0.23188 -0.54784 0.91725 + 33 4PZ 0.00000 0.00000 -0.85176 0.83995 -0.28314 + 34 5PX -0.62877 -0.67856 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.55249 -0.15972 -0.25986 + 36 5PZ 0.00000 0.00000 0.37894 0.01093 -0.10799 + 37 3 H 1S 0.00000 0.00000 -0.00992 -0.36923 -0.27309 + 38 2S 0.00000 0.00000 -1.07952 -0.98537 -0.37712 + 39 3S 0.00000 0.00000 -0.04672 0.56754 0.24291 + 40 4PX -0.84481 0.85391 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00000 0.23188 -0.54784 -0.91725 + 42 4PZ 0.00000 0.00000 -0.85176 -0.83995 -0.28314 + 43 5PX 0.62877 -0.67856 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 -0.55249 -0.15972 0.25986 + 45 5PZ 0.00000 0.00000 0.37894 -0.01093 -0.10799 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07588 + 2 2S -0.29329 1.13524 + 3 3S 0.02346 -0.09309 0.25014 + 4 4S 0.03643 -0.15040 0.24651 0.28333 + 5 5S -0.00530 0.02352 -0.00435 0.00459 0.00322 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00290 0.01151 -0.02592 -0.06750 -0.00877 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00781 -0.03178 0.06504 0.13741 0.01844 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00905 -0.03627 0.07969 0.13499 0.01364 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00227 -0.00961 0.01063 0.01319 0.00035 + 18 10D 0 -0.00019 0.00080 -0.00220 -0.00814 -0.00158 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00001 -0.00004 0.00053 0.00899 0.00228 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00002 -0.00021 -0.00089 -0.00406 -0.00086 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00028 -0.00105 0.00219 0.00392 0.00043 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495 + 29 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862 + 30 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00062 0.00262 -0.00409 -0.00161 0.00076 + 33 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00004 -0.00030 0.00119 0.00140 0.00004 + 36 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057 + 37 3 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495 + 38 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862 + 39 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00062 -0.00262 0.00409 0.00161 -0.00076 + 42 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00004 0.00030 -0.00119 -0.00140 -0.00004 + 45 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057 + 6 7 8 9 10 + 6 6PX 0.98764 + 7 6PY 0.00000 1.01230 + 8 6PZ 0.00000 0.00000 1.02135 + 9 7PX 0.02165 0.00000 0.00000 0.00047 + 10 7PY 0.00000 -0.03097 0.00000 0.00000 0.11105 + 11 7PZ 0.00000 0.00000 -0.05288 0.00000 0.00000 + 12 8PX -0.00494 0.00000 0.00000 -0.00011 0.00000 + 13 8PY 0.00000 -0.02942 0.00000 0.00000 0.06851 + 14 8PZ 0.00000 0.00000 -0.05505 0.00000 0.00000 + 15 9PX 0.00148 0.00000 0.00000 0.00003 0.00000 + 16 9PY 0.00000 0.00314 0.00000 0.00000 -0.00431 + 17 9PZ 0.00000 0.00000 -0.00291 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00481 0.00000 0.00000 + 19 10D+1 -0.00042 0.00000 0.00000 -0.00001 0.00000 + 20 10D-1 0.00000 0.01496 0.00000 0.00000 -0.03577 + 21 10D+2 0.00000 0.00000 -0.00717 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00258 0.00000 0.00000 + 24 11D+1 0.00036 0.00000 0.00000 0.00001 0.00000 + 25 11D-1 0.00000 0.00261 0.00000 0.00000 -0.00855 + 26 11D+2 0.00000 0.00000 -0.00101 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.04652 0.04054 0.00000 0.10278 + 29 2S 0.00000 -0.03389 0.03600 0.00000 0.05923 + 30 3S 0.00000 -0.00498 0.00266 0.00000 0.00708 + 31 4PX -0.00018 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00089 -0.00145 0.00000 -0.00264 + 33 4PZ 0.00000 -0.00169 0.00016 0.00000 0.00434 + 34 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00266 -0.00248 0.00000 -0.00059 + 36 5PZ 0.00000 -0.00208 0.00389 0.00000 -0.00051 + 37 3 H 1S 0.00000 0.04652 0.04054 0.00000 -0.10278 + 38 2S 0.00000 0.03389 0.03600 0.00000 -0.05923 + 39 3S 0.00000 0.00498 0.00266 0.00000 -0.00708 + 40 4PX -0.00018 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00089 0.00145 0.00000 -0.00264 + 42 4PZ 0.00000 0.00169 0.00016 0.00000 -0.00434 + 43 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00266 0.00248 0.00000 -0.00059 + 45 5PZ 0.00000 0.00208 0.00389 0.00000 0.00051 + 11 12 13 14 15 + 11 7PZ 0.16094 + 12 8PX 0.00000 0.00002 + 13 8PY 0.00000 0.00000 0.04237 + 14 8PZ 0.13114 0.00000 0.00000 0.11017 + 15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00268 0.00000 0.00000 + 17 9PZ 0.00755 0.00000 0.00000 0.00707 0.00000 + 18 10D 0 -0.01233 0.00000 0.00000 -0.00973 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 -0.02212 0.00000 0.00000 + 21 10D+2 0.01681 0.00000 0.00000 0.01297 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00655 0.00000 0.00000 -0.00513 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.00527 0.00000 0.00000 + 26 11D+2 0.00403 0.00000 0.00000 0.00335 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.08937 0.00000 0.06359 -0.06311 0.00000 + 29 2S -0.06549 0.00000 0.03672 -0.05120 0.00000 + 30 3S -0.00492 0.00000 0.00440 -0.00327 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00382 0.00000 -0.00163 0.00245 0.00000 + 33 4PZ -0.00111 0.00000 0.00268 -0.00016 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00069 0.00000 -0.00039 0.00070 0.00000 + 36 5PZ -0.00450 0.00000 -0.00029 -0.00365 0.00000 + 37 3 H 1S -0.08937 0.00000 -0.06359 -0.06311 0.00000 + 38 2S -0.06549 0.00000 -0.03672 -0.05120 0.00000 + 39 3S -0.00492 0.00000 -0.00440 -0.00327 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00382 0.00000 -0.00163 -0.00245 0.00000 + 42 4PZ -0.00111 0.00000 -0.00268 -0.00016 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00069 0.00000 -0.00039 -0.00070 0.00000 + 45 5PZ -0.00450 0.00000 0.00029 -0.00365 0.00000 + 16 17 18 19 20 + 16 9PY 0.00017 + 17 9PZ 0.00000 0.00064 + 18 10D 0 0.00000 -0.00048 0.00098 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00140 0.00000 0.00000 0.00000 0.01155 + 21 10D+2 0.00000 0.00057 -0.00137 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00024 0.00053 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00033 0.00000 0.00000 0.00000 0.00275 + 26 11D+2 0.00000 0.00021 -0.00030 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00403 -0.00133 0.00789 0.00000 -0.03319 + 29 2S -0.00233 -0.00241 0.00528 0.00000 -0.01917 + 30 3S -0.00028 0.00002 0.00046 0.00000 -0.00229 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00010 -0.00002 -0.00036 0.00000 0.00085 + 33 4PZ -0.00017 0.00017 0.00016 0.00000 -0.00140 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00003 0.00006 -0.00004 0.00000 0.00020 + 36 5PZ 0.00002 -0.00019 0.00035 0.00000 0.00015 + 37 3 H 1S 0.00403 -0.00133 0.00789 0.00000 0.03319 + 38 2S 0.00233 -0.00241 0.00528 0.00000 0.01917 + 39 3S 0.00028 0.00002 0.00046 0.00000 0.00229 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00010 0.00002 0.00036 0.00000 0.00085 + 42 4PZ 0.00017 0.00017 0.00016 0.00000 0.00140 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00003 -0.00006 0.00004 0.00000 0.00020 + 45 5PZ -0.00002 -0.00019 0.00035 0.00000 -0.00015 + 21 22 23 24 25 + 21 10D+2 0.00193 + 22 10D-2 0.00000 0.00000 + 23 11D 0 -0.00074 0.00000 0.00028 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00066 + 26 11D+2 0.00040 0.00000 -0.00016 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.01168 0.00000 0.00431 0.00000 -0.00791 + 29 2S -0.00741 0.00000 0.00283 0.00000 -0.00456 + 30 3S -0.00070 0.00000 0.00026 0.00000 -0.00055 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00056 0.00000 -0.00020 0.00000 0.00020 + 33 4PZ -0.00029 0.00000 0.00010 0.00000 -0.00033 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00005 0.00000 -0.00002 0.00000 0.00005 + 36 5PZ -0.00049 0.00000 0.00019 0.00000 0.00004 + 37 3 H 1S -0.01168 0.00000 0.00431 0.00000 0.00791 + 38 2S -0.00741 0.00000 0.00283 0.00000 0.00456 + 39 3S -0.00070 0.00000 0.00026 0.00000 0.00055 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00056 0.00000 0.00020 0.00000 0.00020 + 42 4PZ -0.00029 0.00000 0.00010 0.00000 0.00033 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00005 0.00000 0.00002 0.00000 0.00005 + 45 5PZ -0.00049 0.00000 0.00019 0.00000 -0.00004 + 26 27 28 29 30 + 26 11D+2 0.00010 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S -0.00203 0.00000 0.17591 + 29 2S -0.00159 0.00000 0.09893 0.06048 + 30 3S -0.00011 0.00000 0.01177 0.00641 0.00085 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00008 0.00000 -0.00667 -0.00346 -0.00045 + 33 4PZ -0.00001 0.00000 0.00698 0.00333 0.00050 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00002 0.00000 -0.00067 -0.00059 -0.00004 + 36 5PZ -0.00011 0.00000 0.00226 0.00167 0.00013 + 37 3 H 1S -0.00203 0.00000 -0.01499 -0.01134 -0.00144 + 38 2S -0.00159 0.00000 -0.01134 -0.00331 -0.00125 + 39 3S -0.00011 0.00000 -0.00144 -0.00125 -0.00007 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00008 0.00000 0.00178 0.00065 0.00012 + 42 4PZ -0.00001 0.00000 -0.00107 -0.00132 -0.00006 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00002 0.00000 -0.00052 -0.00012 -0.00005 + 45 5PZ -0.00011 0.00000 0.00313 0.00214 0.00019 + 31 32 33 34 35 + 31 4PX 0.00000 + 32 4PY 0.00000 0.00030 + 33 4PZ 0.00000 -0.00029 0.00036 + 34 5PX 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00001 0.00000 0.00000 0.00002 + 36 5PZ 0.00000 -0.00011 0.00002 0.00000 -0.00003 + 37 3 H 1S 0.00000 -0.00178 -0.00107 0.00000 0.00052 + 38 2S 0.00000 -0.00065 -0.00132 0.00000 0.00012 + 39 3S 0.00000 -0.00012 -0.00006 0.00000 0.00005 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 -0.00017 0.00008 0.00000 0.00002 + 42 4PZ 0.00000 -0.00008 0.00002 0.00000 0.00005 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00002 -0.00005 0.00000 0.00000 + 45 5PZ 0.00000 -0.00013 0.00006 0.00000 -0.00002 + 36 37 38 39 40 + 36 5PZ 0.00014 + 37 3 H 1S 0.00313 0.17591 + 38 2S 0.00214 0.09893 0.06048 + 39 3S 0.00019 0.01177 0.00641 0.00085 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00013 0.00667 0.00346 0.00045 0.00000 + 42 4PZ 0.00006 0.00698 0.00333 0.00050 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00002 0.00067 0.00059 0.00004 0.00000 + 45 5PZ 0.00013 0.00226 0.00167 0.00013 0.00000 + 41 42 43 44 45 + 41 4PY 0.00030 + 42 4PZ 0.00029 0.00036 + 43 5PX 0.00000 0.00000 0.00000 + 44 5PY 0.00001 0.00000 0.00000 0.00002 + 45 5PZ 0.00011 0.00002 0.00000 0.00003 0.00014 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07588 + 2 2S -0.29329 1.13524 + 3 3S 0.02346 -0.09309 0.25014 + 4 4S 0.03643 -0.15040 0.24651 0.28333 + 5 5S -0.00530 0.02352 -0.00435 0.00459 0.00322 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00290 0.01151 -0.02592 -0.06750 -0.00877 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00781 -0.03178 0.06504 0.13741 0.01844 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00905 -0.03627 0.07969 0.13499 0.01364 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00227 -0.00961 0.01063 0.01319 0.00035 + 18 10D 0 -0.00019 0.00080 -0.00220 -0.00814 -0.00158 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00001 -0.00004 0.00053 0.00899 0.00228 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00002 -0.00021 -0.00089 -0.00406 -0.00086 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00028 -0.00105 0.00219 0.00392 0.00043 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495 + 29 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862 + 30 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00062 0.00262 -0.00409 -0.00161 0.00076 + 33 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00004 -0.00030 0.00119 0.00140 0.00004 + 36 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057 + 37 3 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495 + 38 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862 + 39 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00062 -0.00262 0.00409 0.00161 -0.00076 + 42 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00004 0.00030 -0.00119 -0.00140 -0.00004 + 45 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057 + 6 7 8 9 10 + 6 6PX 0.98764 + 7 6PY 0.00000 1.01230 + 8 6PZ 0.00000 0.00000 1.02135 + 9 7PX 0.02165 0.00000 0.00000 0.00047 + 10 7PY 0.00000 -0.03097 0.00000 0.00000 0.11105 + 11 7PZ 0.00000 0.00000 -0.05288 0.00000 0.00000 + 12 8PX -0.00494 0.00000 0.00000 -0.00011 0.00000 + 13 8PY 0.00000 -0.02942 0.00000 0.00000 0.06851 + 14 8PZ 0.00000 0.00000 -0.05505 0.00000 0.00000 + 15 9PX 0.00148 0.00000 0.00000 0.00003 0.00000 + 16 9PY 0.00000 0.00314 0.00000 0.00000 -0.00431 + 17 9PZ 0.00000 0.00000 -0.00291 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00481 0.00000 0.00000 + 19 10D+1 -0.00042 0.00000 0.00000 -0.00001 0.00000 + 20 10D-1 0.00000 0.01496 0.00000 0.00000 -0.03577 + 21 10D+2 0.00000 0.00000 -0.00717 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00258 0.00000 0.00000 + 24 11D+1 0.00036 0.00000 0.00000 0.00001 0.00000 + 25 11D-1 0.00000 0.00261 0.00000 0.00000 -0.00855 + 26 11D+2 0.00000 0.00000 -0.00101 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.04652 0.04054 0.00000 0.10278 + 29 2S 0.00000 -0.03389 0.03600 0.00000 0.05923 + 30 3S 0.00000 -0.00498 0.00266 0.00000 0.00708 + 31 4PX -0.00018 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00089 -0.00145 0.00000 -0.00264 + 33 4PZ 0.00000 -0.00169 0.00016 0.00000 0.00434 + 34 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00266 -0.00248 0.00000 -0.00059 + 36 5PZ 0.00000 -0.00208 0.00389 0.00000 -0.00051 + 37 3 H 1S 0.00000 0.04652 0.04054 0.00000 -0.10278 + 38 2S 0.00000 0.03389 0.03600 0.00000 -0.05923 + 39 3S 0.00000 0.00498 0.00266 0.00000 -0.00708 + 40 4PX -0.00018 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00089 0.00145 0.00000 -0.00264 + 42 4PZ 0.00000 0.00169 0.00016 0.00000 -0.00434 + 43 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00266 0.00248 0.00000 -0.00059 + 45 5PZ 0.00000 0.00208 0.00389 0.00000 0.00051 + 11 12 13 14 15 + 11 7PZ 0.16094 + 12 8PX 0.00000 0.00002 + 13 8PY 0.00000 0.00000 0.04237 + 14 8PZ 0.13114 0.00000 0.00000 0.11017 + 15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00268 0.00000 0.00000 + 17 9PZ 0.00755 0.00000 0.00000 0.00707 0.00000 + 18 10D 0 -0.01233 0.00000 0.00000 -0.00973 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 -0.02212 0.00000 0.00000 + 21 10D+2 0.01681 0.00000 0.00000 0.01297 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00655 0.00000 0.00000 -0.00513 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.00527 0.00000 0.00000 + 26 11D+2 0.00403 0.00000 0.00000 0.00335 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.08937 0.00000 0.06359 -0.06311 0.00000 + 29 2S -0.06549 0.00000 0.03672 -0.05120 0.00000 + 30 3S -0.00492 0.00000 0.00440 -0.00327 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00382 0.00000 -0.00163 0.00245 0.00000 + 33 4PZ -0.00111 0.00000 0.00268 -0.00016 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00069 0.00000 -0.00039 0.00070 0.00000 + 36 5PZ -0.00450 0.00000 -0.00029 -0.00365 0.00000 + 37 3 H 1S -0.08937 0.00000 -0.06359 -0.06311 0.00000 + 38 2S -0.06549 0.00000 -0.03672 -0.05120 0.00000 + 39 3S -0.00492 0.00000 -0.00440 -0.00327 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00382 0.00000 -0.00163 -0.00245 0.00000 + 42 4PZ -0.00111 0.00000 -0.00268 -0.00016 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00069 0.00000 -0.00039 -0.00070 0.00000 + 45 5PZ -0.00450 0.00000 0.00029 -0.00365 0.00000 + 16 17 18 19 20 + 16 9PY 0.00017 + 17 9PZ 0.00000 0.00064 + 18 10D 0 0.00000 -0.00048 0.00098 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00140 0.00000 0.00000 0.00000 0.01155 + 21 10D+2 0.00000 0.00057 -0.00137 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00024 0.00053 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00033 0.00000 0.00000 0.00000 0.00275 + 26 11D+2 0.00000 0.00021 -0.00030 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00403 -0.00133 0.00789 0.00000 -0.03319 + 29 2S -0.00233 -0.00241 0.00528 0.00000 -0.01917 + 30 3S -0.00028 0.00002 0.00046 0.00000 -0.00229 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00010 -0.00002 -0.00036 0.00000 0.00085 + 33 4PZ -0.00017 0.00017 0.00016 0.00000 -0.00140 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00003 0.00006 -0.00004 0.00000 0.00020 + 36 5PZ 0.00002 -0.00019 0.00035 0.00000 0.00015 + 37 3 H 1S 0.00403 -0.00133 0.00789 0.00000 0.03319 + 38 2S 0.00233 -0.00241 0.00528 0.00000 0.01917 + 39 3S 0.00028 0.00002 0.00046 0.00000 0.00229 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00010 0.00002 0.00036 0.00000 0.00085 + 42 4PZ 0.00017 0.00017 0.00016 0.00000 0.00140 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00003 -0.00006 0.00004 0.00000 0.00020 + 45 5PZ -0.00002 -0.00019 0.00035 0.00000 -0.00015 + 21 22 23 24 25 + 21 10D+2 0.00193 + 22 10D-2 0.00000 0.00000 + 23 11D 0 -0.00074 0.00000 0.00028 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00066 + 26 11D+2 0.00040 0.00000 -0.00016 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.01168 0.00000 0.00431 0.00000 -0.00791 + 29 2S -0.00741 0.00000 0.00283 0.00000 -0.00456 + 30 3S -0.00070 0.00000 0.00026 0.00000 -0.00055 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00056 0.00000 -0.00020 0.00000 0.00020 + 33 4PZ -0.00029 0.00000 0.00010 0.00000 -0.00033 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00005 0.00000 -0.00002 0.00000 0.00005 + 36 5PZ -0.00049 0.00000 0.00019 0.00000 0.00004 + 37 3 H 1S -0.01168 0.00000 0.00431 0.00000 0.00791 + 38 2S -0.00741 0.00000 0.00283 0.00000 0.00456 + 39 3S -0.00070 0.00000 0.00026 0.00000 0.00055 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00056 0.00000 0.00020 0.00000 0.00020 + 42 4PZ -0.00029 0.00000 0.00010 0.00000 0.00033 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00005 0.00000 0.00002 0.00000 0.00005 + 45 5PZ -0.00049 0.00000 0.00019 0.00000 -0.00004 + 26 27 28 29 30 + 26 11D+2 0.00010 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S -0.00203 0.00000 0.17591 + 29 2S -0.00159 0.00000 0.09893 0.06048 + 30 3S -0.00011 0.00000 0.01177 0.00641 0.00085 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00008 0.00000 -0.00667 -0.00346 -0.00045 + 33 4PZ -0.00001 0.00000 0.00698 0.00333 0.00050 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00002 0.00000 -0.00067 -0.00059 -0.00004 + 36 5PZ -0.00011 0.00000 0.00226 0.00167 0.00013 + 37 3 H 1S -0.00203 0.00000 -0.01499 -0.01134 -0.00144 + 38 2S -0.00159 0.00000 -0.01134 -0.00331 -0.00125 + 39 3S -0.00011 0.00000 -0.00144 -0.00125 -0.00007 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00008 0.00000 0.00178 0.00065 0.00012 + 42 4PZ -0.00001 0.00000 -0.00107 -0.00132 -0.00006 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00002 0.00000 -0.00052 -0.00012 -0.00005 + 45 5PZ -0.00011 0.00000 0.00313 0.00214 0.00019 + 31 32 33 34 35 + 31 4PX 0.00000 + 32 4PY 0.00000 0.00030 + 33 4PZ 0.00000 -0.00029 0.00036 + 34 5PX 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00001 0.00000 0.00000 0.00002 + 36 5PZ 0.00000 -0.00011 0.00002 0.00000 -0.00003 + 37 3 H 1S 0.00000 -0.00178 -0.00107 0.00000 0.00052 + 38 2S 0.00000 -0.00065 -0.00132 0.00000 0.00012 + 39 3S 0.00000 -0.00012 -0.00006 0.00000 0.00005 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 -0.00017 0.00008 0.00000 0.00002 + 42 4PZ 0.00000 -0.00008 0.00002 0.00000 0.00005 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00002 -0.00005 0.00000 0.00000 + 45 5PZ 0.00000 -0.00013 0.00006 0.00000 -0.00002 + 36 37 38 39 40 + 36 5PZ 0.00014 + 37 3 H 1S 0.00313 0.17591 + 38 2S 0.00214 0.09893 0.06048 + 39 3S 0.00019 0.01177 0.00641 0.00085 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00013 0.00667 0.00346 0.00045 0.00000 + 42 4PZ 0.00006 0.00698 0.00333 0.00050 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00002 0.00067 0.00059 0.00004 0.00000 + 45 5PZ 0.00013 0.00226 0.00167 0.00013 0.00000 + 41 42 43 44 45 + 41 4PY 0.00030 + 42 4PZ 0.00029 0.00036 + 43 5PX 0.00000 0.00000 0.00000 + 44 5PY 0.00001 0.00000 0.00000 0.00002 + 45 5PZ 0.00011 0.00002 0.00000 0.00003 0.00014 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15176 + 2 2S -0.15290 2.27047 + 3 3S -0.00136 -0.03448 0.50028 + 4 4S 0.00261 -0.07982 0.42073 0.56666 + 5 5S -0.00018 0.00607 -0.00470 0.00761 0.00645 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00003 -0.00153 0.02271 -0.00335 -0.00754 + 29 2S -0.00002 0.00094 -0.00664 -0.05019 -0.01031 + 30 3S 0.00005 -0.00185 0.00346 0.00201 -0.00188 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 -0.00014 0.00138 0.00032 -0.00005 + 33 4PZ 0.00000 -0.00018 0.00193 0.00088 -0.00003 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00010 -0.00104 -0.00105 -0.00001 + 36 5PZ 0.00000 -0.00011 -0.00120 -0.00254 -0.00018 + 37 3 H 1S 0.00003 -0.00153 0.02271 -0.00335 -0.00754 + 38 2S -0.00002 0.00094 -0.00664 -0.05019 -0.01031 + 39 3S 0.00005 -0.00185 0.00346 0.00201 -0.00188 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 -0.00014 0.00138 0.00032 -0.00005 + 42 4PZ 0.00000 -0.00018 0.00193 0.00088 -0.00003 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00010 -0.00104 -0.00105 -0.00001 + 45 5PZ 0.00000 -0.00011 -0.00120 -0.00254 -0.00018 + 6 7 8 9 10 + 6 6PX 1.97527 + 7 6PY 0.00000 2.02460 + 8 6PZ 0.00000 0.00000 2.04270 + 9 7PX 0.01271 0.00000 0.00000 0.00095 + 10 7PY 0.00000 -0.01818 0.00000 0.00000 0.22211 + 11 7PZ 0.00000 0.00000 -0.03104 0.00000 0.00000 + 12 8PX -0.00080 0.00000 0.00000 -0.00014 0.00000 + 13 8PY 0.00000 -0.00474 0.00000 0.00000 0.08701 + 14 8PZ 0.00000 0.00000 -0.00887 0.00000 0.00000 + 15 9PX 0.00005 0.00000 0.00000 0.00001 0.00000 + 16 9PY 0.00000 0.00012 0.00000 0.00000 -0.00177 + 17 9PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.00217 -0.00185 0.00000 0.05509 + 29 2S 0.00000 -0.00220 -0.00228 0.00000 0.03221 + 30 3S 0.00000 -0.00006 -0.00003 0.00000 0.00099 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 -0.00004 -0.00009 0.00000 0.00057 + 33 4PZ 0.00000 -0.00011 -0.00001 0.00000 0.00204 + 34 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 -0.00003 -0.00025 0.00000 -0.00008 + 36 5PZ 0.00000 -0.00021 -0.00002 0.00000 -0.00031 + 37 3 H 1S 0.00000 -0.00217 -0.00185 0.00000 0.05509 + 38 2S 0.00000 -0.00220 -0.00228 0.00000 0.03221 + 39 3S 0.00000 -0.00006 -0.00003 0.00000 0.00099 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 -0.00004 -0.00009 0.00000 0.00057 + 42 4PZ 0.00000 -0.00011 -0.00001 0.00000 0.00204 + 43 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 -0.00003 -0.00025 0.00000 -0.00008 + 45 5PZ 0.00000 -0.00021 -0.00002 0.00000 -0.00031 + 11 12 13 14 15 + 11 7PZ 0.32188 + 12 8PX 0.00000 0.00005 + 13 8PY 0.00000 0.00000 0.08473 + 14 8PZ 0.16657 0.00000 0.00000 0.22033 + 15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00338 0.00000 0.00000 + 17 9PZ 0.00311 0.00000 0.00000 0.00890 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.04679 0.00000 0.04134 0.04007 0.00000 + 29 2S 0.03479 0.00000 0.03346 0.04558 0.00000 + 30 3S 0.00067 0.00000 0.00184 0.00133 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00180 0.00000 -0.00017 0.00050 0.00000 + 33 4PZ 0.00022 0.00000 0.00055 -0.00002 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00041 0.00000 -0.00025 0.00037 0.00000 + 36 5PZ -0.00075 0.00000 -0.00016 -0.00243 0.00000 + 37 3 H 1S 0.04679 0.00000 0.04134 0.04007 0.00000 + 38 2S 0.03479 0.00000 0.03346 0.04558 0.00000 + 39 3S 0.00067 0.00000 0.00184 0.00133 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00180 0.00000 -0.00017 0.00050 0.00000 + 42 4PZ 0.00022 0.00000 0.00055 -0.00002 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00041 0.00000 -0.00025 0.00037 0.00000 + 45 5PZ -0.00075 0.00000 -0.00016 -0.00243 0.00000 + 16 17 18 19 20 + 16 9PY 0.00034 + 17 9PZ 0.00000 0.00128 + 18 10D 0 0.00000 0.00000 0.00196 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.02309 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00058 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00302 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00111 0.00036 0.00166 0.00000 0.02608 + 29 2S -0.00139 0.00139 0.00054 0.00000 0.00726 + 30 3S -0.00018 -0.00001 0.00000 0.00000 0.00007 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00001 0.00000 0.00017 0.00000 0.00026 + 33 4PZ 0.00000 0.00002 -0.00005 0.00000 0.00039 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00002 0.00001 0.00002 0.00000 -0.00002 + 36 5PZ 0.00000 -0.00012 -0.00019 0.00000 0.00002 + 37 3 H 1S -0.00111 0.00036 0.00166 0.00000 0.02608 + 38 2S -0.00139 0.00139 0.00054 0.00000 0.00726 + 39 3S -0.00018 -0.00001 0.00000 0.00000 0.00007 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00001 0.00000 0.00017 0.00000 0.00026 + 42 4PZ 0.00000 0.00002 -0.00005 0.00000 0.00039 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00002 0.00001 0.00002 0.00000 -0.00002 + 45 5PZ 0.00000 -0.00012 -0.00019 0.00000 0.00002 + 21 22 23 24 25 + 21 10D+2 0.00387 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00056 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00132 + 26 11D+2 0.00044 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00470 0.00000 0.00073 0.00000 0.00498 + 29 2S 0.00144 0.00000 0.00048 0.00000 0.00287 + 30 3S 0.00001 0.00000 0.00001 0.00000 0.00007 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00004 0.00000 0.00005 0.00000 -0.00002 + 33 4PZ 0.00011 0.00000 -0.00003 0.00000 -0.00004 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00002 0.00000 0.00001 0.00000 -0.00002 + 36 5PZ 0.00011 0.00000 -0.00017 0.00000 0.00002 + 37 3 H 1S 0.00470 0.00000 0.00073 0.00000 0.00498 + 38 2S 0.00144 0.00000 0.00048 0.00000 0.00287 + 39 3S 0.00001 0.00000 0.00001 0.00000 0.00007 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00004 0.00000 0.00005 0.00000 -0.00002 + 42 4PZ 0.00011 0.00000 -0.00003 0.00000 -0.00004 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00002 0.00000 0.00001 0.00000 -0.00002 + 45 5PZ 0.00011 0.00000 -0.00017 0.00000 0.00002 + 26 27 28 29 30 + 26 11D+2 0.00021 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S 0.00065 0.00000 0.35182 + 29 2S 0.00051 0.00000 0.13551 0.12096 + 30 3S 0.00001 0.00000 0.00715 0.00907 0.00171 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00065 0.00000 -0.00047 -0.00295 -0.00054 + 38 2S 0.00051 0.00000 -0.00295 -0.00235 -0.00118 + 39 3S 0.00001 0.00000 -0.00054 -0.00118 -0.00010 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00002 0.00000 0.00007 0.00013 0.00001 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00001 0.00000 -0.00028 -0.00012 -0.00002 + 45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4PX 0.00000 + 32 4PY 0.00000 0.00059 + 33 4PZ 0.00000 0.00000 0.00071 + 34 5PX 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00001 0.00000 0.00000 0.00004 + 36 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 37 3 H 1S 0.00000 0.00007 0.00000 0.00000 -0.00028 + 38 2S 0.00000 0.00013 0.00000 0.00000 -0.00012 + 39 3S 0.00000 0.00001 0.00000 0.00000 -0.00002 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 45 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00028 + 37 3 H 1S 0.00000 0.35182 + 38 2S 0.00000 0.13551 0.12096 + 39 3S 0.00000 0.00715 0.00907 0.00171 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ 0.00008 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00059 + 42 4PZ 0.00000 0.00071 + 43 5PX 0.00000 0.00000 0.00000 + 44 5PY 0.00001 0.00000 0.00000 0.00004 + 45 5PZ 0.00000 0.00002 0.00000 0.00000 0.00028 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00003 1.00003 0.00000 + 2 2S 2.00381 1.00190 1.00190 0.00000 + 3 3S 0.92167 0.46084 0.46084 0.00000 + 4 4S 0.80997 0.40498 0.40498 0.00000 + 5 5S -0.02478 -0.01239 -0.01239 0.00000 + 6 6PX 1.98727 0.99363 0.99363 0.00000 + 7 6PY 1.99215 0.99608 0.99608 0.00000 + 8 6PZ 1.99361 0.99681 0.99681 0.00000 + 9 7PX 0.01354 0.00677 0.00677 0.00000 + 10 7PY 0.47020 0.23510 0.23510 0.00000 + 11 7PZ 0.62838 0.31419 0.31419 0.00000 + 12 8PX -0.00089 -0.00045 -0.00045 0.00000 + 13 8PY 0.31685 0.15842 0.15842 0.00000 + 14 8PZ 0.55774 0.27887 0.27887 0.00000 + 15 9PX 0.00006 0.00003 0.00003 0.00000 + 16 9PY -0.00998 -0.00499 -0.00499 0.00000 + 17 9PZ 0.01646 0.00823 0.00823 0.00000 + 18 10D 0 0.00684 0.00342 0.00342 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.09424 0.04712 0.04712 0.00000 + 21 10D+2 0.01694 0.00847 0.00847 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00329 0.00165 0.00165 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.02004 0.01002 0.01002 0.00000 + 26 11D+2 0.00297 0.00149 0.00149 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.71794 0.35897 0.35897 0.00000 + 29 2S 0.34753 0.17377 0.17377 0.00000 + 30 3S 0.02260 0.01130 0.01130 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00530 0.00265 0.00265 0.00000 + 33 4PZ 0.00641 0.00321 0.00321 0.00000 + 34 5PX 0.00002 0.00001 0.00001 0.00000 + 35 5PY -0.00221 -0.00111 -0.00111 0.00000 + 36 5PZ -0.00781 -0.00391 -0.00391 0.00000 + 37 3 H 1S 0.71794 0.35897 0.35897 0.00000 + 38 2S 0.34753 0.17377 0.17377 0.00000 + 39 3S 0.02260 0.01130 0.01130 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00530 0.00265 0.00265 0.00000 + 42 4PZ 0.00641 0.00321 0.00321 0.00000 + 43 5PX 0.00002 0.00001 0.00001 0.00000 + 44 5PY -0.00221 -0.00111 -0.00111 0.00000 + 45 5PZ -0.00781 -0.00391 -0.00391 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.174954 0.322749 0.322749 + 2 H 0.322749 0.779613 -0.012589 + 3 H 0.322749 -0.012589 0.779613 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.179547 0.000000 + 2 H -0.089774 0.000000 + 3 H -0.089774 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 51.0634 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2846 Tot= 0.2846 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.3915 YY= -16.4752 ZZ= -18.8209 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.5043 YY= -0.5794 ZZ= -2.9250 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8871 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.6997 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.1612 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.3047 YYYY= -44.1803 ZZZZ= -52.7902 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.2016 XXZZ= -11.7671 YYZZ= -16.1369 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.954547620303D+00 E-N=-7.114953505288D+02 KE= 2.899409017575D+02 + Symmetry A1 KE= 2.395902823522D+02 + Symmetry A2 KE= 1.141585019981D-34 + Symmetry B1 KE= 2.436776929601D+01 + Symmetry B2 KE= 2.598285010925D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.809711 92.242445 + 2 (A1)--O -6.152981 13.249863 + 3 (B1)--O -4.256666 12.183885 + 4 (B2)--O -4.254359 12.197384 + 5 (A1)--O -4.253311 12.205681 + 6 (A1)--O -0.675560 1.082569 + 7 (B2)--O -0.454938 0.794042 + 8 (A1)--O -0.338932 1.014583 + 9 (B1)--V -0.003571 0.477182 + 10 (A1)--V 0.043266 0.108410 + 11 (B2)--V 0.062143 0.088765 + 12 (A1)--V 0.072453 0.114525 + 13 (B2)--V 0.090548 0.154430 + 14 (B1)--V 0.093050 0.376112 + 15 (A1)--V 0.146125 0.275378 + 16 (B2)--V 0.180950 0.547043 + 17 (A1)--V 0.204339 0.526817 + 18 (A1)--V 0.214514 0.313058 + 19 (A2)--V 0.215211 0.294464 + 20 (B1)--V 0.217073 0.294924 + 21 (A1)--V 0.354153 0.656224 + 22 (B2)--V 0.358788 0.436861 + 23 (A1)--V 0.370140 0.625261 + 24 (B2)--V 0.389842 0.738074 + 25 (A2)--V 0.452086 0.524521 + 26 (A1)--V 0.462911 0.580335 + 27 (B1)--V 0.469068 0.556724 + 28 (B2)--V 0.502345 0.569772 + 29 (B1)--V 0.555579 2.035627 + 30 (A1)--V 0.629639 1.514548 + 31 (B2)--V 0.648800 1.534407 + 32 (A2)--V 0.704737 1.108254 + 33 (A1)--V 0.708616 1.537821 + 34 (B1)--V 0.713718 1.110603 + 35 (A1)--V 0.748702 1.250934 + 36 (A1)--V 0.916600 1.980214 + 37 (B2)--V 0.979351 1.887074 + 38 (A1)--V 1.125552 1.812882 + 39 (B2)--V 1.294040 2.029244 + 40 (B2)--V 1.828141 2.158138 + 41 (A2)--V 1.902214 2.232150 + 42 (B1)--V 1.950929 2.300983 + 43 (A1)--V 2.019344 2.411759 + 44 (B2)--V 2.199556 2.953573 + 45 (A1)--V 2.237183 3.034508 + Total kinetic energy from orbitals= 2.899409017575D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:18:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2Si1\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,1\Si\X,1,1.\H,1,1.52561661,2,45.67372696\H,1,1.52561661,2,45 + .67372696,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-290.019134 + 1\MP2=-290.1195575\MP3=-290.1413694\PUHF=-290.0191341\PMP2-0=-290.1195 + 575\MP4SDQ=-290.1464201\CCSD=-290.1481795\CCSD(T)=-290.151165\RMSD=2.8 + 18e-09\PG=C02V [C2(Si1),SGV(H2)]\\@ + + + The impersonal hand of government can + never replace the helping hand of a neighbor. + -- Hubert H. Humphrey + Job cpu time: 0 days 0 hours 0 minutes 26.5 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:18:28 2019. diff --git a/G09/Small_core/Molecules/avdz/SiH2_1A1.xyz b/G09/Small_core/Molecules/avdz/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Small_core/Molecules/avdz/SiH2_3B1.inp b/G09/Small_core/Molecules/avdz/SiH2_3B1.inp new file mode 100644 index 0000000..2cd5d81 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH2_3B1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Small_core/Molecules/avdz/SiH2_3B1.out b/G09/Small_core/Molecules/avdz/SiH2_3B1.out new file mode 100644 index 0000000..9238d83 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH2_3B1.out @@ -0,0 +1,2042 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_3B1.inp + Output=SiH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7834.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7835. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 17:18:28 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.48656 + A 59.20731 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 17:18:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.276995 0.000000 0.761021 + 3 1 0 -1.276995 0.000000 0.761021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.486563 0.000000 + 3 H 1.486563 2.553990 0.000000 + Stoichiometry H2Si(3) + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.095128 + 2 1 0 0.000000 1.276995 -0.665893 + 3 1 0 0.000000 -1.276995 -0.665893 + --------------------------------------------------------------------- + Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311 + Leave Link 202 at Fri Apr 5 17:18:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.179765175726 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.179765175726 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.179765175726 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.179765175726 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.179765175726 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.179765175726 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.179765175726 + 0.8230000000D-01 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.413170811704 -1.258356230081 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.413170811704 -1.258356230081 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.413170811704 -1.258356230081 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.413170811704 -1.258356230081 + 0.1410000000D+00 0.1000000000D+01 + There are 22 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 13 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 10.1744581641 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 17:18:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 45 RedAO= T EigKep= 2.05D-03 NBF= 20 4 8 13 + NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 + Leave Link 302 at Fri Apr 5 17:18:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 17:18:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.666178777826 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B1) (A1) + (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) + (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Fri Apr 5 17:18:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1418788. + IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635 + LenX= 33239635 LenY= 33236985 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -289.987607620349 + DIIS: error= 2.76D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -289.987607620349 IErMin= 1 ErrMin= 2.76D-02 + ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 2.83D-02 + IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.155 Goal= None Shift= 0.000 + GapD= 0.155 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.37D-03 MaxDP=7.91D-02 OVMax= 9.49D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -289.996606169312 Delta-E= -0.008998548964 Rises=F Damp=T + DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -289.996606169312 IErMin= 2 ErrMin= 1.37D-02 + ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-03 BMatP= 2.83D-02 + IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 + Coeff-Com: -0.828D+00 0.183D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.715D+00 0.171D+01 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=4.60D-03 MaxDP=6.24D-02 DE=-9.00D-03 OVMax= 9.20D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.005900322912 Delta-E= -0.009294153600 Rises=F Damp=F + DIIS: error= 9.49D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.005900322912 IErMin= 3 ErrMin= 9.49D-03 + ErrMax= 9.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-03 BMatP= 6.73D-03 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.49D-02 + Coeff-Com: -0.540D+00 0.104D+01 0.498D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.488D+00 0.943D+00 0.545D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.04D-03 MaxDP=7.41D-02 DE=-9.29D-03 OVMax= 6.24D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -290.009698832110 Delta-E= -0.003798509197 Rises=F Damp=F + DIIS: error= 4.71D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.009698832110 IErMin= 4 ErrMin= 4.71D-03 + ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 1.70D-03 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 + Coeff-Com: -0.370D+00 0.706D+00 0.175D+00 0.489D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.353D+00 0.673D+00 0.167D+00 0.513D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.01D-04 MaxDP=1.30D-02 DE=-3.80D-03 OVMax= 9.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -290.010013458477 Delta-E= -0.000314626368 Rises=F Damp=F + DIIS: error= 3.66D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.010013458477 IErMin= 5 ErrMin= 3.66D-03 + ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 2.72D-04 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 + Coeff-Com: 0.185D-01-0.386D-01-0.403D+00-0.101D+01 0.244D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.178D-01-0.372D-01-0.388D+00-0.977D+00 0.238D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.56D-03 MaxDP=2.58D-02 DE=-3.15D-04 OVMax= 2.84D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -290.010577688037 Delta-E= -0.000564229560 Rises=F Damp=F + DIIS: error= 2.63D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.010577688037 IErMin= 6 ErrMin= 2.63D-04 + ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 1.76D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 + Coeff-Com: 0.998D-02-0.215D-01-0.221D-01-0.334D+00 0.464D+00 0.904D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.995D-02-0.215D-01-0.220D-01-0.333D+00 0.463D+00 0.904D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.74D-04 MaxDP=1.22D-02 DE=-5.64D-04 OVMax= 5.52D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -290.010587104502 Delta-E= -0.000009416464 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.010587104502 IErMin= 7 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 3.82D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.588D-04 0.303D-04 0.366D-01 0.456D-01-0.146D+00 0.224D+00 + Coeff-Com: 0.839D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.588D-04 0.303D-04 0.366D-01 0.455D-01-0.146D+00 0.224D+00 + Coeff: 0.840D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.96D-04 MaxDP=5.71D-03 DE=-9.42D-06 OVMax= 2.16D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -290.010588119018 Delta-E= -0.000001014516 Rises=F Damp=F + DIIS: error= 4.04D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.010588119018 IErMin= 8 ErrMin= 4.04D-05 + ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 4.50D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03 + Coeff-Com: 0.283D+00 0.735D+00 + Coeff: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03 + Coeff: 0.283D+00 0.735D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.01D-04 MaxDP=1.91D-03 DE=-1.01D-06 OVMax= 7.25D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -290.010588283003 Delta-E= -0.000000163985 Rises=F Damp=F + DIIS: error= 7.70D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.010588283003 IErMin= 9 ErrMin= 7.70D-06 + ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 5.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01 + Coeff-Com: -0.151D-01 0.105D+00 0.924D+00 + Coeff: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01 + Coeff: -0.151D-01 0.105D+00 0.924D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=3.29D-04 DE=-1.64D-07 OVMax= 1.26D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -290.010588288296 Delta-E= -0.000000005293 Rises=F Damp=F + DIIS: error= 3.61D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.010588288296 IErMin=10 ErrMin= 3.61D-06 + ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02 + Coeff-Com: -0.240D-01-0.216D-01 0.245D+00 0.804D+00 + Coeff: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02 + Coeff: -0.240D-01-0.216D-01 0.245D+00 0.804D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.73D-06 MaxDP=4.60D-05 DE=-5.29D-09 OVMax= 4.71D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -290.010588288955 Delta-E= -0.000000000658 Rises=F Damp=F + DIIS: error= 4.94D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.010588288955 IErMin=11 ErrMin= 4.94D-07 + ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 2.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03 + Coeff-Com: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01 + Coeff: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03 + Coeff: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=8.23D-06 DE=-6.58D-10 OVMax= 5.72D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -290.010588288978 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -290.010588288978 IErMin=12 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-13 BMatP= 8.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03 + Coeff-Com: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00 + Coeff: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03 + Coeff: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=4.78D-06 DE=-2.32D-11 OVMax= 1.38D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -290.010588288980 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 5.85D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -290.010588288980 IErMin=13 ErrMin= 5.85D-08 + ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-14 BMatP= 7.71D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04 + Coeff-Com: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00 + Coeff-Com: 0.932D+00 + Coeff: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04 + Coeff: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00 + Coeff: 0.932D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.75D-08 MaxDP=8.33D-07 DE=-1.76D-12 OVMax= 3.24D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -290.010588288981 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.72D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -290.010588288981 IErMin=14 ErrMin= 2.72D-08 + ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 6.43D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04 + Coeff-Com: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01 + Coeff-Com: 0.552D-01 0.982D+00 + Coeff: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04 + Coeff: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01 + Coeff: 0.552D-01 0.982D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.98D-09 MaxDP=1.17D-07 DE=-6.82D-13 OVMax= 2.00D-07 + + SCF Done: E(ROHF) = -290.010588289 A.U. after 14 cycles + NFock= 14 Conv=0.60D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.899745688172D+02 PE=-7.118954492973D+02 EE= 1.217358340270D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 17:18:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.09D-06 + Largest core mixing into a valence orbital is 3.23D-06 + Largest valence mixing into a core orbital is 4.34D-06 + Largest core mixing into a valence orbital is 3.43D-06 + Range of M.O.s used for correlation: 2 45 + NBasis= 45 NAE= 9 NBE= 7 NFC= 1 NFV= 0 + NROrb= 44 NOA= 8 NOB= 6 NVA= 36 NVB= 38 + + **** Warning!!: The largest alpha MO coefficient is 0.11258053D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11833878D+02 + + Singles contribution to E2= -0.1130157601D-02 + Leave Link 801 at Fri Apr 5 17:18:30 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33334162 + LASXX= 75782 LTotXX= 75782 LenRXX= 160862 + LTotAB= 85080 MaxLAS= 295680 LenRXY= 0 + NonZer= 236644 LenScr= 720896 LnRSAI= 295680 + LnScr1= 786432 LExtra= 0 Total= 1963870 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 33334162 + LASXX= 59704 LTotXX= 59704 LenRXX= 104104 + LTotAB= 44400 MaxLAS= 221760 LenRXY= 0 + NonZer= 163808 LenScr= 720896 LnRSAI= 221760 + LnScr1= 720896 LExtra= 0 Total= 1767656 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7752643372D-02 E2= -0.1321825204D-01 + alpha-beta T2 = 0.3038943200D-01 E2= -0.6826829921D-01 + beta-beta T2 = 0.6797591430D-03 E2= -0.2275226354D-02 + ANorm= 0.1019751108D+01 + E2 = -0.8489193520D-01 EUMP2 = -0.29009548022418D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.29001058829D+03 E(PMP2)= -0.29009548022D+03 + Leave Link 804 at Fri Apr 5 17:18:30 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + MP4(R+Q)= 0.19224802D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8547715D-02 conv= 1.00D-05. + RLE energy= -0.0832935450 + E3= -0.17612009D-01 EROMP3= -0.29011309223D+03 + E4(SDQ)= -0.38449625D-02 ROMP4(SDQ)= -0.29011693720D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.83262354E-01 E(Corr)= -290.09385064 + NORM(A)= 0.10188435D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.9018036D-01 conv= 1.00D-05. + RLE energy= -0.0855412959 + DE(Corr)= -0.10055444 E(CORR)= -290.11114273 Delta=-1.73D-02 + NORM(A)= 0.10200257D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.7274154D-01 conv= 1.00D-05. + RLE energy= -0.0991715748 + DE(Corr)= -0.10115299 E(CORR)= -290.11174128 Delta=-5.99D-04 + NORM(A)= 0.10289214D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 6.8197724D-02 conv= 1.00D-05. + RLE energy= -0.1032098704 + DE(Corr)= -0.10501776 E(CORR)= -290.11560605 Delta=-3.86D-03 + NORM(A)= 0.10327016D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 3.4404770D-02 conv= 1.00D-05. + RLE energy= -0.1106382197 + DE(Corr)= -0.10633797 E(CORR)= -290.11692626 Delta=-1.32D-03 + NORM(A)= 0.10397995D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.4127564D-02 conv= 1.00D-05. + RLE energy= -0.1075346344 + DE(Corr)= -0.10846249 E(CORR)= -290.11905077 Delta=-2.12D-03 + NORM(A)= 0.10367884D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 8.8715795D-04 conv= 1.00D-05. + RLE energy= -0.1076137576 + DE(Corr)= -0.10758677 E(CORR)= -290.11817506 Delta= 8.76D-04 + NORM(A)= 0.10368918D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.3025955D-04 conv= 1.00D-05. + RLE energy= -0.1076135636 + DE(Corr)= -0.10761323 E(CORR)= -290.11820152 Delta=-2.65D-05 + NORM(A)= 0.10368948D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 8.6802312D-05 conv= 1.00D-05. + RLE energy= -0.1076139958 + DE(Corr)= -0.10761405 E(CORR)= -290.11820234 Delta=-8.21D-07 + NORM(A)= 0.10368944D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.5801882D-05 conv= 1.00D-05. + RLE energy= -0.1076139504 + DE(Corr)= -0.10761402 E(CORR)= -290.11820231 Delta= 2.76D-08 + NORM(A)= 0.10368939D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 9.7981964D-06 conv= 1.00D-05. + RLE energy= -0.1076139266 + DE(Corr)= -0.10761394 E(CORR)= -290.11820222 Delta= 8.57D-08 + NORM(A)= 0.10368938D+01 + CI/CC converged in 11 iterations to DelEn= 8.57D-08 Conv= 1.00D-07 ErrA1= 9.80D-06 Conv= 1.00D-05 + Largest amplitude= 4.15D-02 + Time for triples= 13.33 seconds. + T4(CCSD)= -0.25266926D-02 + T5(CCSD)= 0.55789884D-04 + CCSD(T)= -0.29012067313D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:19:37 2019, MaxMem= 33554432 cpu: 18.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) + (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) + (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) + (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -68.80552 -6.15481 -4.26594 -4.26273 -4.25476 + Alpha occ. eigenvalues -- -0.72913 -0.51475 -0.39008 -0.30373 + Alpha virt. eigenvalues -- 0.04121 0.05972 0.06641 0.07610 0.08870 + Alpha virt. eigenvalues -- 0.12590 0.16692 0.18048 0.19556 0.19644 + Alpha virt. eigenvalues -- 0.19663 0.33681 0.35801 0.36470 0.38314 + Alpha virt. eigenvalues -- 0.43812 0.45368 0.46350 0.51031 0.52118 + Alpha virt. eigenvalues -- 0.57879 0.64453 0.67283 0.68794 0.69108 + Alpha virt. eigenvalues -- 0.72539 0.92785 0.95693 1.15663 1.26840 + Alpha virt. eigenvalues -- 1.84770 1.88927 1.94160 2.01550 2.11791 + Alpha virt. eigenvalues -- 2.29286 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -68.80552 -6.15481 -4.26594 -4.26273 -4.25476 + 1 1 Si 1S 1.00085 -0.26467 0.00000 0.00009 0.00000 + 2 2S -0.00311 1.03330 0.00000 -0.00027 0.00000 + 3 3S 0.00074 0.03549 0.00000 0.00013 0.00000 + 4 4S -0.00041 -0.01702 0.00000 -0.01682 0.00000 + 5 5S 0.00061 0.01870 0.00000 0.00183 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99462 + 7 6PY 0.00000 0.00000 0.99436 0.00000 0.00000 + 8 6PZ 0.00001 0.00060 0.00000 0.99432 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.01885 + 10 7PY 0.00000 0.00000 0.02007 0.00000 0.00000 + 11 7PZ -0.00006 -0.00105 0.00000 0.02045 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00387 + 13 8PY 0.00000 0.00000 0.00323 0.00000 0.00000 + 14 8PZ -0.00006 -0.00144 0.00000 0.00153 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00111 + 16 9PY 0.00000 0.00000 0.00173 0.00000 0.00000 + 17 9PZ -0.00008 -0.00234 0.00000 0.00035 0.00000 + 18 10D 0 -0.00001 -0.00013 0.00000 0.00024 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 20 10D-1 0.00000 0.00000 -0.00043 0.00000 0.00000 + 21 10D+2 -0.00006 -0.00081 0.00000 0.00082 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.00017 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.00156 0.00000 0.00000 + 26 11D+2 0.00000 -0.00016 0.00000 0.00119 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00005 -0.00033 0.00151 -0.00103 0.00000 + 29 2S -0.00011 -0.00183 -0.00696 0.00896 0.00000 + 30 3S -0.00022 -0.00669 -0.00241 -0.00027 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 32 4PY 0.00004 0.00020 -0.00080 0.00045 0.00000 + 33 4PZ -0.00003 -0.00019 0.00049 -0.00021 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 35 5PY 0.00007 0.00184 0.00284 -0.00354 0.00000 + 36 5PZ -0.00004 -0.00099 -0.00177 0.00163 0.00000 + 37 3 H 1S -0.00005 -0.00033 -0.00151 -0.00103 0.00000 + 38 2S -0.00011 -0.00183 0.00696 0.00896 0.00000 + 39 3S -0.00022 -0.00669 0.00241 -0.00027 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 4PY -0.00004 -0.00020 -0.00080 -0.00045 0.00000 + 42 4PZ -0.00003 -0.00019 -0.00049 -0.00021 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 44 5PY -0.00007 -0.00184 0.00284 0.00354 0.00000 + 45 5PZ -0.00004 -0.00099 0.00177 0.00163 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.72913 -0.51475 -0.39008 -0.30373 0.04121 + 1 1 Si 1S 0.05184 0.00000 0.03604 0.00000 0.01505 + 2 2S -0.21069 0.00000 -0.14567 0.00000 -0.04611 + 3 3S 0.38487 0.00000 0.29689 0.00000 0.16046 + 4 4S 0.27155 0.00000 0.49150 0.00000 0.33440 + 5 5S -0.04269 0.00000 -0.02505 0.00000 3.81515 + 6 6PX 0.00000 0.00000 0.00000 -0.21562 0.00000 + 7 6PY 0.00000 -0.16254 0.00000 0.00000 0.00000 + 8 6PZ 0.06282 0.00000 -0.18036 0.00000 0.01007 + 9 7PX 0.00000 0.00000 0.00000 0.52967 0.00000 + 10 7PY 0.00000 0.34197 0.00000 0.00000 0.00000 + 11 7PZ -0.12529 0.00000 0.43576 0.00000 -0.03262 + 12 8PX 0.00000 0.00000 0.00000 0.56958 0.00000 + 13 8PY 0.00000 0.17345 0.00000 0.00000 0.00000 + 14 8PZ -0.06368 0.00000 0.32903 0.00000 -0.17164 + 15 9PX 0.00000 0.00000 0.00000 0.03242 0.00000 + 16 9PY 0.00000 -0.01162 0.00000 0.00000 0.00000 + 17 9PZ 0.00787 0.00000 0.00862 0.00000 -1.16776 + 18 10D 0 -0.00919 0.00000 0.03850 0.00000 0.00111 + 19 10D+1 0.00000 0.00000 0.00000 0.04168 0.00000 + 20 10D-1 0.00000 -0.08199 0.00000 0.00000 0.00000 + 21 10D+2 -0.03981 0.00000 0.07837 0.00000 0.00992 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00336 0.00000 0.01990 0.00000 -0.04614 + 24 11D+1 0.00000 0.00000 0.00000 0.02680 0.00000 + 25 11D-1 0.00000 -0.01473 0.00000 0.00000 0.00000 + 26 11D+2 -0.00239 0.00000 0.03870 0.00000 -0.15518 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.25149 0.31422 -0.13907 0.00000 -0.00022 + 29 2S 0.09228 0.16353 -0.14970 0.00000 -0.23827 + 30 3S 0.01691 0.01315 0.01033 0.00000 -2.48227 + 31 4PX 0.00000 0.00000 0.00000 0.01260 0.00000 + 32 4PY -0.01952 -0.01307 0.00385 0.00000 -0.00862 + 33 4PZ 0.00962 0.01098 0.00658 0.00000 0.00461 + 34 5PX 0.00000 0.00000 0.00000 0.00412 0.00000 + 35 5PY 0.00174 -0.00177 0.01971 0.00000 0.06111 + 36 5PZ -0.00239 0.00227 -0.00074 0.00000 -0.06206 + 37 3 H 1S 0.25149 -0.31422 -0.13907 0.00000 -0.00022 + 38 2S 0.09228 -0.16353 -0.14970 0.00000 -0.23827 + 39 3S 0.01691 -0.01315 0.01033 0.00000 -2.48227 + 40 4PX 0.00000 0.00000 0.00000 0.01260 0.00000 + 41 4PY 0.01952 -0.01307 -0.00385 0.00000 0.00862 + 42 4PZ 0.00962 -0.01098 0.00658 0.00000 0.00461 + 43 5PX 0.00000 0.00000 0.00000 0.00412 0.00000 + 44 5PY -0.00174 -0.00177 -0.01971 0.00000 -0.06111 + 45 5PZ -0.00239 -0.00227 -0.00074 0.00000 -0.06206 + 11 12 13 14 15 + (B2)--V (A1)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.05972 0.06641 0.07610 0.08870 0.12590 + 1 1 Si 1S 0.00000 -0.00225 0.00000 0.00000 -0.00475 + 2 2S 0.00000 -0.00654 0.00000 0.00000 0.10089 + 3 3S 0.00000 -0.05207 0.00000 0.00000 0.13316 + 4 4S 0.00000 1.23741 0.00000 0.00000 -2.06831 + 5 5S 0.00000 -0.52674 0.00000 0.00000 6.77192 + 6 6PX 0.00000 0.00000 0.05568 0.00000 0.00000 + 7 6PY 0.01174 0.00000 0.00000 0.04896 0.00000 + 8 6PZ 0.00000 0.03022 0.00000 0.00000 0.04759 + 9 7PX 0.00000 0.00000 -0.09413 0.00000 0.00000 + 10 7PY -0.03569 0.00000 0.00000 -0.14868 0.00000 + 11 7PZ 0.00000 -0.08263 0.00000 0.00000 -0.06988 + 12 8PX 0.00000 0.00000 -0.59670 0.00000 0.00000 + 13 8PY -0.42129 0.00000 0.00000 -1.26701 0.00000 + 14 8PZ 0.00000 -0.80226 0.00000 0.00000 -0.32728 + 15 9PX 0.00000 0.00000 1.24415 0.00000 0.00000 + 16 9PY 2.66301 0.00000 0.00000 -3.15548 0.00000 + 17 9PZ 0.00000 1.26480 0.00000 0.00000 -0.91473 + 18 10D 0 0.00000 -0.01216 0.00000 0.00000 0.01117 + 19 10D+1 0.00000 0.00000 -0.00476 0.00000 0.00000 + 20 10D-1 0.07936 0.00000 0.00000 0.01321 0.00000 + 21 10D+2 0.00000 -0.07948 0.00000 0.00000 0.08665 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00322 0.00000 0.00000 0.05737 + 24 11D+1 0.00000 0.00000 -0.00652 0.00000 0.00000 + 25 11D-1 -0.00093 0.00000 0.00000 0.34730 0.00000 + 26 11D+2 0.00000 -0.15654 0.00000 0.00000 0.21748 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.05278 0.06335 0.00000 -0.01339 -0.05957 + 29 2S 0.13784 -0.48961 0.00000 0.70908 0.01483 + 30 3S -2.16904 0.04495 0.00000 5.34243 -2.73127 + 31 4PX 0.00000 0.00000 -0.00041 0.00000 0.00000 + 32 4PY 0.00214 -0.00500 0.00000 0.00902 0.00050 + 33 4PZ 0.00087 0.00381 0.00000 -0.00825 -0.00801 + 34 5PX 0.00000 0.00000 0.00517 0.00000 0.00000 + 35 5PY -0.07547 0.24738 0.00000 -0.23259 -0.11983 + 36 5PZ 0.06435 -0.10289 0.00000 0.13064 0.07665 + 37 3 H 1S 0.05278 0.06335 0.00000 0.01339 -0.05957 + 38 2S -0.13784 -0.48961 0.00000 -0.70908 0.01483 + 39 3S 2.16904 0.04495 0.00000 -5.34243 -2.73127 + 40 4PX 0.00000 0.00000 -0.00041 0.00000 0.00000 + 41 4PY 0.00214 0.00500 0.00000 0.00902 -0.00050 + 42 4PZ -0.00087 0.00381 0.00000 0.00825 -0.00801 + 43 5PX 0.00000 0.00000 0.00517 0.00000 0.00000 + 44 5PY -0.07547 -0.24738 0.00000 -0.23259 0.11983 + 45 5PZ -0.06435 -0.10289 0.00000 -0.13064 0.07665 + 16 17 18 19 20 + (A1)--V (B2)--V (A2)--V (A1)--V (B1)--V + Eigenvalues -- 0.16692 0.18048 0.19556 0.19644 0.19663 + 1 1 Si 1S -0.02498 0.00000 0.00000 -0.00263 0.00000 + 2 2S 0.15562 0.00000 0.00000 0.01426 0.00000 + 3 3S -0.10329 0.00000 0.00000 -0.01523 0.00000 + 4 4S -1.09733 0.00000 0.00000 0.15167 0.00000 + 5 5S 6.11002 0.00000 0.00000 0.06195 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00675 + 7 6PY 0.00000 -0.08135 0.00000 0.00000 0.00000 + 8 6PZ -0.06442 0.00000 0.00000 -0.00667 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00810 + 10 7PY 0.00000 0.15114 0.00000 0.00000 0.00000 + 11 7PZ 0.11519 0.00000 0.00000 0.01083 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.10294 + 13 8PY 0.00000 -0.03604 0.00000 0.00000 0.00000 + 14 8PZ 0.27967 0.00000 0.00000 -0.20019 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.02201 + 16 9PY 0.00000 -2.62079 0.00000 0.00000 0.00000 + 17 9PZ -1.32579 0.00000 0.00000 -0.01054 0.00000 + 18 10D 0 -0.02320 0.00000 0.00000 0.06529 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.05864 + 20 10D-1 0.00000 0.13166 0.00000 0.00000 0.00000 + 21 10D+2 -0.09007 0.00000 0.00000 -0.01798 0.00000 + 22 10D-2 0.00000 0.00000 0.06893 0.00000 0.00000 + 23 11D 0 -0.22203 0.00000 0.00000 1.09544 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.98998 + 25 11D-1 0.00000 1.02828 0.00000 0.00000 0.00000 + 26 11D+2 -0.68966 0.00000 0.00000 -0.08009 0.00000 + 27 11D-2 0.00000 0.00000 1.04972 0.00000 0.00000 + 28 2 H 1S 0.14380 -0.14021 0.00000 0.02191 0.00000 + 29 2S -0.11350 0.33867 0.00000 -0.03992 0.00000 + 30 3S -2.75857 3.45516 0.00000 -0.06193 0.00000 + 31 4PX 0.00000 0.00000 0.01877 0.00000 -0.01191 + 32 4PY 0.00705 0.00898 0.00000 -0.00978 0.00000 + 33 4PZ 0.01054 0.00687 0.00000 -0.01381 0.00000 + 34 5PX 0.00000 0.00000 -0.09214 0.00000 0.04369 + 35 5PY 0.11067 -0.14104 0.00000 0.15358 0.00000 + 36 5PZ -0.13315 0.07834 0.00000 0.10627 0.00000 + 37 3 H 1S 0.14380 0.14021 0.00000 0.02191 0.00000 + 38 2S -0.11350 -0.33867 0.00000 -0.03992 0.00000 + 39 3S -2.75857 -3.45516 0.00000 -0.06193 0.00000 + 40 4PX 0.00000 0.00000 -0.01877 0.00000 -0.01191 + 41 4PY -0.00705 0.00898 0.00000 0.00978 0.00000 + 42 4PZ 0.01054 -0.00687 0.00000 -0.01381 0.00000 + 43 5PX 0.00000 0.00000 0.09214 0.00000 0.04369 + 44 5PY -0.11067 -0.14104 0.00000 -0.15358 0.00000 + 45 5PZ -0.13315 -0.07834 0.00000 0.10627 0.00000 + 21 22 23 24 25 + (A1)--V (B2)--V (A1)--V (B2)--V (B2)--V + Eigenvalues -- 0.33681 0.35801 0.36470 0.38314 0.43812 + 1 1 Si 1S 0.01258 0.00000 -0.01374 0.00000 0.00000 + 2 2S -0.16507 0.00000 -0.06915 0.00000 0.00000 + 3 3S -0.11377 0.00000 -0.37580 0.00000 0.00000 + 4 4S 4.56675 0.00000 7.85059 0.00000 0.00000 + 5 5S 4.03657 0.00000 -1.40303 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.09494 0.00000 0.11102 -0.01428 + 8 6PZ 0.02914 0.00000 -0.10143 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.14724 0.00000 -0.27458 0.03475 + 11 7PZ -0.08555 0.00000 0.21726 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 6.43699 0.00000 -4.10176 1.24860 + 14 8PZ -2.64889 0.00000 -3.10006 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.89125 0.00000 -0.90425 -0.34064 + 17 9PZ -0.47891 0.00000 0.73744 0.00000 0.00000 + 18 10D 0 -0.00864 0.00000 0.00388 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 -0.14804 0.00000 -0.03952 -0.02025 + 21 10D+2 -0.01531 0.00000 -0.06072 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.44772 0.00000 -0.04421 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 -2.09760 0.00000 2.71887 0.45123 + 26 11D+2 -2.13108 0.00000 -0.54278 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.10181 -0.07266 -0.08751 0.02806 0.00778 + 29 2S -3.99399 -5.04831 -3.47513 4.10650 -0.53422 + 30 3S -1.46848 -2.45389 0.15264 0.95346 0.48947 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00893 0.01030 -0.00505 -0.01145 0.01394 + 33 4PZ -0.00017 -0.00514 -0.00069 0.00945 0.01800 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.33125 1.30198 1.59820 0.01376 -0.60776 + 36 5PZ -0.37545 -0.81836 -0.83921 -0.25929 -0.98595 + 37 3 H 1S -0.10181 0.07266 -0.08751 -0.02806 -0.00778 + 38 2S -3.99399 5.04831 -3.47513 -4.10650 0.53422 + 39 3S -1.46848 2.45389 0.15264 -0.95346 -0.48947 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00893 0.01030 0.00505 -0.01145 0.01394 + 42 4PZ -0.00017 0.00514 -0.00069 -0.00945 -0.01800 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.33125 1.30198 -1.59820 0.01376 -0.60776 + 45 5PZ -0.37545 0.81836 -0.83921 0.25929 0.98595 + 26 27 28 29 30 + (A2)--V (B1)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 0.45368 0.46350 0.51031 0.52118 0.57879 + 1 1 Si 1S 0.00000 0.00000 -0.01166 0.00000 -0.03719 + 2 2S 0.00000 0.00000 -0.02209 0.00000 -0.15174 + 3 3S 0.00000 0.00000 -0.26216 0.00000 -0.99653 + 4 4S 0.00000 0.00000 -0.67739 0.00000 3.01380 + 5 5S 0.00000 0.00000 0.17323 0.00000 -2.56523 + 6 6PX 0.00000 0.01628 0.00000 0.28622 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.09516 0.00000 0.19992 + 9 7PX 0.00000 -0.09312 0.00000 -1.33056 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.40952 0.00000 -0.94058 + 12 8PX 0.00000 1.86304 0.00000 1.41881 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 2.68651 0.00000 -0.24062 + 15 9PX 0.00000 -0.10971 0.00000 -0.55153 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.33968 0.00000 0.13747 + 18 10D 0 0.00000 0.00000 0.23890 0.00000 -0.25045 + 19 10D+1 0.00000 0.08663 0.00000 -0.05804 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.20274 0.00000 0.49453 + 22 10D-2 -0.11979 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -1.67654 0.00000 0.88199 + 24 11D+1 0.00000 -0.91931 0.00000 0.09884 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.90061 0.00000 0.12947 + 27 11D-2 1.52353 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 -0.06388 0.00000 -0.16083 + 29 2S 0.00000 0.00000 0.68024 0.00000 -0.34426 + 30 3S 0.00000 0.00000 -0.17358 0.00000 0.78024 + 31 4PX 0.02442 0.02686 0.00000 -0.01991 0.00000 + 32 4PY 0.00000 0.00000 0.00274 0.00000 -0.03240 + 33 4PZ 0.00000 0.00000 0.02575 0.00000 -0.00865 + 34 5PX -1.41487 -1.41209 0.00000 0.09344 0.00000 + 35 5PY 0.00000 0.00000 -1.04205 0.00000 0.71159 + 36 5PZ 0.00000 0.00000 -1.38116 0.00000 0.51608 + 37 3 H 1S 0.00000 0.00000 -0.06388 0.00000 -0.16083 + 38 2S 0.00000 0.00000 0.68024 0.00000 -0.34426 + 39 3S 0.00000 0.00000 -0.17358 0.00000 0.78024 + 40 4PX -0.02442 0.02686 0.00000 -0.01991 0.00000 + 41 4PY 0.00000 0.00000 -0.00274 0.00000 0.03240 + 42 4PZ 0.00000 0.00000 0.02575 0.00000 -0.00865 + 43 5PX 1.41487 -1.41209 0.00000 0.09344 0.00000 + 44 5PY 0.00000 0.00000 1.04205 0.00000 -0.71159 + 45 5PZ 0.00000 0.00000 -1.38116 0.00000 0.51608 + 31 32 33 34 35 + (B2)--V (B1)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.64453 0.67283 0.68794 0.69108 0.72539 + 1 1 Si 1S 0.00000 0.00000 -0.09426 0.00000 0.01798 + 2 2S 0.00000 0.00000 -0.37950 0.00000 0.07176 + 3 3S 0.00000 0.00000 -2.50127 0.00000 0.47515 + 4 4S 0.00000 0.00000 5.03902 0.00000 -0.51639 + 5 5S 0.00000 0.00000 -4.60734 0.00000 0.19898 + 6 6PX 0.00000 0.01787 0.00000 0.00000 0.00000 + 7 6PY 0.17435 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.04764 0.00000 0.05974 + 9 7PX 0.00000 -0.06630 0.00000 0.00000 0.00000 + 10 7PY -0.82630 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.22812 0.00000 -0.27620 + 12 8PX 0.00000 -0.33732 0.00000 0.00000 0.00000 + 13 8PY 2.28775 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.86179 0.00000 -0.92630 + 15 9PX 0.00000 -0.00402 0.00000 0.00000 0.00000 + 16 9PY -1.16760 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.74821 0.00000 -0.01706 + 18 10D 0 0.00000 0.00000 0.24800 0.00000 1.15307 + 19 10D+1 0.00000 1.19539 0.00000 0.00000 0.00000 + 20 10D-1 -0.94391 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.48330 0.00000 0.07678 + 22 10D-2 0.00000 0.00000 0.00000 1.20875 0.00000 + 23 11D 0 0.00000 0.00000 -0.14068 0.00000 0.41348 + 24 11D+1 0.00000 -0.51849 0.00000 0.00000 0.00000 + 25 11D-1 -0.24003 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00036 0.00000 0.70483 + 27 11D-2 0.00000 0.00000 0.00000 -0.21762 0.00000 + 28 2 H 1S 0.17175 0.00000 0.08183 0.00000 -0.08358 + 29 2S -1.80294 0.00000 -1.14489 0.00000 0.25305 + 30 3S 1.55578 0.00000 1.79529 0.00000 -0.12170 + 31 4PX 0.00000 -0.02347 0.00000 0.03476 0.00000 + 32 4PY 0.05933 0.00000 0.04949 0.00000 -0.04199 + 33 4PZ -0.05181 0.00000 -0.03179 0.00000 -0.01959 + 34 5PX 0.00000 0.30848 0.00000 -0.49374 0.00000 + 35 5PY -0.13025 0.00000 -0.12499 0.00000 0.76743 + 36 5PZ 0.25381 0.00000 0.14908 0.00000 0.91182 + 37 3 H 1S -0.17175 0.00000 0.08183 0.00000 -0.08358 + 38 2S 1.80294 0.00000 -1.14489 0.00000 0.25305 + 39 3S -1.55578 0.00000 1.79529 0.00000 -0.12170 + 40 4PX 0.00000 -0.02347 0.00000 -0.03476 0.00000 + 41 4PY 0.05933 0.00000 -0.04949 0.00000 0.04199 + 42 4PZ 0.05181 0.00000 -0.03179 0.00000 -0.01959 + 43 5PX 0.00000 0.30848 0.00000 0.49374 0.00000 + 44 5PY -0.13025 0.00000 0.12499 0.00000 -0.76743 + 45 5PZ -0.25381 0.00000 0.14908 0.00000 0.91182 + 36 37 38 39 40 + (A1)--V (B2)--V (A1)--V (B2)--V (B2)--V + Eigenvalues -- 0.92785 0.95693 1.15663 1.26840 1.84770 + 1 1 Si 1S 0.01807 0.00000 -0.00706 0.00000 0.00000 + 2 2S -0.04843 0.00000 0.02608 0.00000 0.00000 + 3 3S 0.25527 0.00000 -0.05461 0.00000 0.00000 + 4 4S 11.46071 0.00000 10.62816 0.00000 0.00000 + 5 5S -1.15100 0.00000 1.74809 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.25221 0.00000 -0.03779 0.02628 + 8 6PZ 0.19133 0.00000 0.02200 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -1.77770 0.00000 -0.27079 -0.14638 + 11 7PZ -1.29773 0.00000 -0.48849 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 -5.42442 0.00000 -5.36198 -0.23794 + 14 8PZ -3.10264 0.00000 -4.13626 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.21885 0.00000 -0.33658 -0.06394 + 17 9PZ 0.36836 0.00000 -0.10317 0.00000 0.00000 + 18 10D 0 -0.20349 0.00000 0.07436 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 1.14229 0.00000 -0.38120 -0.19339 + 21 10D+2 -1.38907 0.00000 0.16330 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.12458 0.00000 -0.03421 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 1.16605 0.00000 1.87385 0.46781 + 26 11D+2 -0.58131 0.00000 -1.51742 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.07804 -0.07248 1.24407 -1.28040 -0.13926 + 29 2S -6.26599 6.21564 -7.51871 6.18908 0.62367 + 30 3S 0.21017 0.94116 -0.65102 0.58274 0.08200 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.01465 0.04297 -0.01195 -0.12228 0.34547 + 33 4PZ 0.02096 -0.01938 -0.03831 -0.01095 0.75830 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 2.29313 -2.11228 2.03651 -1.10989 -0.37247 + 36 5PZ -1.39077 1.24578 -0.84923 0.76841 -0.47568 + 37 3 H 1S -0.07804 0.07248 1.24407 1.28040 0.13926 + 38 2S -6.26599 -6.21564 -7.51871 -6.18908 -0.62367 + 39 3S 0.21017 -0.94116 -0.65102 -0.58274 -0.08200 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.01465 0.04297 0.01195 -0.12228 0.34547 + 42 4PZ 0.02096 0.01938 -0.03831 0.01095 -0.75830 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -2.29313 -2.11228 -2.03651 -1.10989 -0.37247 + 45 5PZ -1.39077 -1.24578 -0.84923 -0.76841 0.47568 + 41 42 43 44 45 + (B1)--V (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.88927 1.94160 2.01550 2.11791 2.29286 + 1 1 Si 1S 0.00000 0.00000 -0.00697 0.03466 0.00000 + 2 2S 0.00000 0.00000 0.00565 -0.07154 0.00000 + 3 3S 0.00000 0.00000 -0.13909 0.59694 0.00000 + 4 4S 0.00000 0.00000 0.05905 2.18869 0.00000 + 5 5S 0.00000 0.00000 -0.42885 -0.47734 0.00000 + 6 6PX 0.04400 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.20129 + 8 6PZ 0.00000 0.00000 -0.04923 0.09700 0.00000 + 9 7PX -0.14953 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 1.28078 + 11 7PZ 0.00000 0.00000 0.21386 -0.68845 0.00000 + 12 8PX 0.60043 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.73018 + 14 8PZ 0.00000 0.00000 -0.66852 -0.78011 0.00000 + 15 9PX 0.02553 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.41886 + 17 9PZ 0.00000 0.00000 0.07775 0.08530 0.00000 + 18 10D 0 0.00000 0.00000 -0.24748 -0.18879 0.00000 + 19 10D+1 0.20306 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.05853 + 21 10D+2 0.00000 0.00000 -0.09147 -0.73651 0.00000 + 22 10D-2 0.00000 -0.34655 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.65539 0.14416 0.00000 + 24 11D+1 -0.32055 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.04729 + 26 11D+2 0.00000 0.00000 0.44349 0.00211 0.00000 + 27 11D-2 0.00000 0.53861 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.00000 -0.04900 -0.22339 -0.51322 + 29 2S 0.00000 0.00000 0.22168 -1.46946 -1.00726 + 30 3S 0.00000 0.00000 0.12917 0.25694 0.66325 + 31 4PX 0.84426 0.86373 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00000 -0.62110 0.67995 0.95048 + 33 4PZ 0.00000 0.00000 -0.62231 -0.68108 -0.43190 + 34 5PX -0.66338 -0.66674 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00000 0.50911 0.35111 0.02760 + 36 5PZ 0.00000 0.00000 0.70807 0.04508 -0.09235 + 37 3 H 1S 0.00000 0.00000 -0.04900 -0.22339 0.51322 + 38 2S 0.00000 0.00000 0.22168 -1.46946 1.00726 + 39 3S 0.00000 0.00000 0.12917 0.25694 -0.66325 + 40 4PX 0.84426 -0.86373 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00000 0.62110 -0.67995 0.95048 + 42 4PZ 0.00000 0.00000 -0.62231 -0.68108 0.43190 + 43 5PX -0.66338 0.66674 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 -0.50911 -0.35111 0.02760 + 45 5PZ 0.00000 0.00000 0.70807 0.04508 0.09235 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07573 + 2 2S -0.29276 1.13333 + 3 3S 0.02200 -0.08766 0.23753 + 4 4S 0.03588 -0.14639 0.24983 0.31589 + 5 5S -0.00746 0.03197 -0.02320 -0.02425 0.00280 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00330 0.01339 -0.02921 -0.08832 0.00367 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00943 -0.03817 0.08111 0.17982 -0.00555 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00888 -0.03600 0.07312 0.14443 -0.00555 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00126 -0.00533 0.00550 0.00641 -0.00059 + 18 10D 0 0.00094 -0.00380 0.00789 0.01643 -0.00057 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00092 -0.00387 0.00792 0.02771 -0.00028 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00054 -0.00219 0.00461 0.00887 -0.00036 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00131 -0.00530 0.01057 0.01836 -0.00087 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00807 -0.03307 0.05549 -0.00004 -0.00726 + 29 2S -0.00023 0.00047 -0.00899 -0.04864 -0.00021 + 30 3S 0.00280 -0.01198 0.00934 0.00979 -0.00111 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00088 0.00376 -0.00636 -0.00342 0.00074 + 33 4PZ 0.00076 -0.00318 0.00565 0.00585 -0.00058 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00039 -0.00134 0.00659 0.01019 -0.00054 + 36 5PZ 0.00007 -0.00041 -0.00117 -0.00102 0.00010 + 37 3 H 1S 0.00807 -0.03307 0.05549 -0.00004 -0.00726 + 38 2S -0.00023 0.00047 -0.00899 -0.04864 -0.00021 + 39 3S 0.00280 -0.01198 0.00934 0.00979 -0.00111 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00088 -0.00376 0.00636 0.00342 -0.00074 + 42 4PZ 0.00076 -0.00318 0.00565 0.00585 -0.00058 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00039 0.00134 -0.00659 -0.01019 0.00054 + 45 5PZ 0.00007 -0.00041 -0.00117 -0.00102 0.00010 + 6 7 8 9 10 + 6 6PX 1.03577 + 7 6PY 0.00000 1.01517 + 8 6PZ 0.00000 0.00000 1.02514 + 9 7PX -0.09545 0.00000 0.00000 0.28091 + 10 7PY 0.00000 -0.03563 0.00000 0.00000 0.11735 + 11 7PZ 0.00000 0.00000 -0.06613 0.00000 0.00000 + 12 8PX -0.12666 0.00000 0.00000 0.30162 0.00000 + 13 8PY 0.00000 -0.02498 0.00000 0.00000 0.05938 + 14 8PZ 0.00000 0.00000 -0.06183 0.00000 0.00000 + 15 9PX -0.00589 0.00000 0.00000 0.01719 0.00000 + 16 9PY 0.00000 0.00360 0.00000 0.00000 -0.00394 + 17 9PZ 0.00000 0.00000 -0.00072 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.00729 0.00000 0.00000 + 19 10D+1 -0.00886 0.00000 0.00000 0.02208 0.00000 + 20 10D-1 0.00000 0.01290 0.00000 0.00000 -0.02805 + 21 10D+2 0.00000 0.00000 -0.01582 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00397 0.00000 0.00000 + 24 11D+1 -0.00578 0.00000 0.00000 0.01420 0.00000 + 25 11D-1 0.00000 0.00084 0.00000 0.00000 -0.00507 + 26 11D+2 0.00000 0.00000 -0.00595 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.04958 0.03985 0.00000 0.10748 + 29 2S 0.00000 -0.03350 0.04170 0.00000 0.05578 + 30 3S 0.00000 -0.00454 -0.00107 0.00000 0.00445 + 31 4PX -0.00270 0.00000 0.00000 0.00667 0.00000 + 32 4PY 0.00000 0.00133 -0.00148 0.00000 -0.00449 + 33 4PZ 0.00000 -0.00130 -0.00079 0.00000 0.00376 + 34 5PX -0.00082 0.00000 0.00000 0.00218 0.00000 + 35 5PY 0.00000 0.00312 -0.00696 0.00000 -0.00055 + 36 5PZ 0.00000 -0.00213 0.00160 0.00000 0.00074 + 37 3 H 1S 0.00000 0.04958 0.03985 0.00000 -0.10748 + 38 2S 0.00000 0.03350 0.04170 0.00000 -0.05578 + 39 3S 0.00000 0.00454 -0.00107 0.00000 -0.00445 + 40 4PX -0.00270 0.00000 0.00000 0.00667 0.00000 + 41 4PY 0.00000 0.00133 0.00148 0.00000 -0.00449 + 42 4PZ 0.00000 0.00130 -0.00079 0.00000 -0.00376 + 43 5PX -0.00082 0.00000 0.00000 0.00218 0.00000 + 44 5PY 0.00000 0.00312 0.00696 0.00000 -0.00055 + 45 5PZ 0.00000 0.00213 0.00160 0.00000 -0.00074 + 11 12 13 14 15 + 11 7PZ 0.20600 + 12 8PX 0.00000 0.32444 + 13 8PY 0.00000 0.00000 0.03009 + 14 8PZ 0.15139 0.00000 0.00000 0.11232 + 15 9PX 0.00000 0.01846 0.00000 0.00000 0.00105 + 16 9PY 0.00000 0.00000 -0.00201 0.00000 0.00000 + 17 9PZ 0.00278 0.00000 0.00000 0.00234 0.00000 + 18 10D 0 0.01793 0.00000 0.00000 0.01325 0.00000 + 19 10D+1 0.00000 0.02374 0.00000 0.00000 0.00135 + 20 10D-1 0.00000 0.00000 -0.01422 0.00000 0.00000 + 21 10D+2 0.03915 0.00000 0.00000 0.02832 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00909 0.00000 0.00000 0.00676 0.00000 + 24 11D+1 0.00000 0.01526 0.00000 0.00000 0.00087 + 25 11D-1 0.00000 0.00000 -0.00256 0.00000 0.00000 + 26 11D+2 0.01719 0.00000 0.00000 0.01289 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.09213 0.00000 0.05451 -0.06178 0.00000 + 29 2S -0.07661 0.00000 0.02834 -0.05511 0.00000 + 30 3S 0.00239 0.00000 0.00227 0.00233 0.00000 + 31 4PX 0.00000 0.00718 0.00000 0.00000 0.00041 + 32 4PY 0.00413 0.00000 -0.00227 0.00251 0.00000 + 33 4PZ 0.00166 0.00000 0.00191 0.00155 0.00000 + 34 5PX 0.00000 0.00235 0.00000 0.00000 0.00013 + 35 5PY 0.00830 0.00000 -0.00030 0.00637 0.00000 + 36 5PZ 0.00001 0.00000 0.00039 -0.00009 0.00000 + 37 3 H 1S -0.09213 0.00000 -0.05451 -0.06178 0.00000 + 38 2S -0.07661 0.00000 -0.02834 -0.05511 0.00000 + 39 3S 0.00239 0.00000 -0.00227 0.00233 0.00000 + 40 4PX 0.00000 0.00718 0.00000 0.00000 0.00041 + 41 4PY -0.00413 0.00000 -0.00227 -0.00251 0.00000 + 42 4PZ 0.00166 0.00000 -0.00191 0.00155 0.00000 + 43 5PX 0.00000 0.00235 0.00000 0.00000 0.00013 + 44 5PY -0.00830 0.00000 -0.00030 -0.00637 0.00000 + 45 5PZ 0.00001 0.00000 -0.00039 -0.00009 0.00000 + 16 17 18 19 20 + 16 9PY 0.00014 + 17 9PZ 0.00000 0.00014 + 18 10D 0 0.00000 0.00026 0.00157 + 19 10D+1 0.00000 0.00000 0.00000 0.00174 + 20 10D-1 0.00095 0.00000 0.00000 0.00000 0.00672 + 21 10D+2 0.00000 0.00036 0.00338 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00015 0.00080 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00112 0.00000 + 25 11D-1 0.00017 0.00000 0.00000 0.00000 0.00121 + 26 11D+2 0.00000 0.00032 0.00151 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00365 0.00078 -0.00766 0.00000 -0.02576 + 29 2S -0.00191 -0.00056 -0.00661 0.00000 -0.01340 + 30 3S -0.00016 0.00024 0.00024 0.00000 -0.00108 + 31 4PX 0.00000 0.00000 0.00000 0.00053 0.00000 + 32 4PY 0.00015 -0.00012 0.00033 0.00000 0.00107 + 33 4PZ -0.00013 0.00013 0.00016 0.00000 -0.00090 + 34 5PX 0.00000 0.00000 0.00000 0.00017 0.00000 + 35 5PY 0.00003 0.00018 0.00074 0.00000 0.00014 + 36 5PZ -0.00003 -0.00002 -0.00001 0.00000 -0.00019 + 37 3 H 1S 0.00365 0.00078 -0.00766 0.00000 0.02576 + 38 2S 0.00191 -0.00056 -0.00661 0.00000 0.01340 + 39 3S 0.00016 0.00024 0.00024 0.00000 0.00108 + 40 4PX 0.00000 0.00000 0.00000 0.00053 0.00000 + 41 4PY 0.00015 0.00012 -0.00033 0.00000 0.00107 + 42 4PZ 0.00013 0.00013 0.00016 0.00000 0.00090 + 43 5PX 0.00000 0.00000 0.00000 0.00017 0.00000 + 44 5PY 0.00003 -0.00018 -0.00074 0.00000 0.00014 + 45 5PZ 0.00003 -0.00002 -0.00001 0.00000 0.00019 + 21 22 23 24 25 + 21 10D+2 0.00773 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00169 0.00000 0.00041 + 24 11D+1 0.00000 0.00000 0.00000 0.00072 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00022 + 26 11D+2 0.00313 0.00000 0.00078 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.02091 0.00000 -0.00361 0.00000 -0.00463 + 29 2S -0.01540 0.00000 -0.00329 0.00000 -0.00240 + 30 3S 0.00014 0.00000 0.00015 0.00000 -0.00019 + 31 4PX 0.00000 0.00000 0.00000 0.00034 0.00000 + 32 4PY 0.00108 0.00000 0.00014 0.00000 0.00019 + 33 4PZ 0.00013 0.00000 0.00010 0.00000 -0.00016 + 34 5PX 0.00000 0.00000 0.00000 0.00011 0.00000 + 35 5PY 0.00147 0.00000 0.00039 0.00000 0.00002 + 36 5PZ 0.00004 0.00000 -0.00001 0.00000 -0.00003 + 37 3 H 1S -0.02091 0.00000 -0.00361 0.00000 0.00463 + 38 2S -0.01540 0.00000 -0.00329 0.00000 0.00240 + 39 3S 0.00014 0.00000 0.00015 0.00000 0.00019 + 40 4PX 0.00000 0.00000 0.00000 0.00034 0.00000 + 41 4PY -0.00108 0.00000 -0.00014 0.00000 0.00019 + 42 4PZ 0.00013 0.00000 0.00010 0.00000 0.00016 + 43 5PX 0.00000 0.00000 0.00000 0.00011 0.00000 + 44 5PY -0.00147 0.00000 -0.00039 0.00000 0.00002 + 45 5PZ 0.00004 0.00000 -0.00001 0.00000 0.00003 + 26 27 28 29 30 + 26 11D+2 0.00150 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S -0.00598 0.00000 0.18133 + 29 2S -0.00600 0.00000 0.09539 0.05780 + 30 3S 0.00036 0.00000 0.00695 0.00219 0.00062 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00020 0.00000 -0.00955 -0.00451 -0.00046 + 33 4PZ 0.00023 0.00000 0.00495 0.00169 0.00038 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00075 0.00000 -0.00285 -0.00313 0.00019 + 36 5PZ -0.00002 0.00000 0.00021 0.00029 -0.00001 + 37 3 H 1S -0.00598 0.00000 -0.01615 -0.00735 -0.00131 + 38 2S -0.00600 0.00000 -0.00735 0.00422 -0.00214 + 39 3S 0.00036 0.00000 -0.00131 -0.00214 0.00026 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00020 0.00000 0.00134 0.00024 0.00012 + 42 4PZ 0.00023 0.00000 -0.00195 -0.00189 0.00009 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00075 0.00000 0.00175 0.00252 -0.00025 + 45 5PZ -0.00002 0.00000 -0.00121 -0.00048 -0.00008 + 31 32 33 34 35 + 31 4PX 0.00016 + 32 4PY 0.00000 0.00057 + 33 4PZ 0.00000 -0.00031 0.00026 + 34 5PX 0.00005 0.00000 0.00000 0.00002 + 35 5PY 0.00000 0.00006 0.00013 0.00000 0.00042 + 36 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00004 + 37 3 H 1S 0.00000 -0.00134 -0.00195 0.00000 -0.00175 + 38 2S 0.00000 -0.00024 -0.00189 0.00000 -0.00252 + 39 3S 0.00000 -0.00012 0.00009 0.00000 0.00025 + 40 4PX 0.00016 0.00000 0.00000 0.00005 0.00000 + 41 4PY 0.00000 -0.00022 0.00002 0.00000 -0.00002 + 42 4PZ 0.00000 -0.00002 0.00002 0.00000 0.00016 + 43 5PX 0.00005 0.00000 0.00000 0.00002 0.00000 + 44 5PY 0.00000 -0.00002 -0.00016 0.00000 -0.00040 + 45 5PZ 0.00000 0.00007 -0.00005 0.00000 -0.00002 + 36 37 38 39 40 + 36 5PZ 0.00002 + 37 3 H 1S -0.00121 0.18133 + 38 2S -0.00048 0.09539 0.05780 + 39 3S -0.00008 0.00695 0.00219 0.00062 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 + 41 4PY -0.00007 0.00955 0.00451 0.00046 0.00000 + 42 4PZ -0.00005 0.00495 0.00169 0.00038 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 44 5PY 0.00002 0.00285 0.00313 -0.00019 0.00000 + 45 5PZ 0.00000 0.00021 0.00029 -0.00001 0.00000 + 41 42 43 44 45 + 41 4PY 0.00057 + 42 4PZ 0.00031 0.00026 + 43 5PX 0.00000 0.00000 0.00002 + 44 5PY 0.00006 -0.00013 0.00000 0.00042 + 45 5PZ -0.00002 0.00000 0.00000 0.00004 0.00002 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07443 + 2 2S -0.28751 1.11211 + 3 3S 0.01130 -0.04442 0.14939 + 4 4S 0.01817 -0.07479 0.10391 0.07431 + 5 5S -0.00655 0.02832 -0.01576 -0.01194 0.00218 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00320 -0.01288 0.02433 0.00032 -0.00085 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00628 0.02531 -0.04826 -0.03435 0.00537 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00298 0.01193 -0.02456 -0.01729 0.00269 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00095 -0.00408 0.00294 0.00217 -0.00038 + 18 10D 0 -0.00045 0.00181 -0.00354 -0.00250 0.00039 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 -0.00191 0.00755 -0.01535 -0.01081 0.00169 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00017 0.00071 -0.00129 -0.00091 0.00014 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00008 0.00034 -0.00092 -0.00067 0.00010 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.01308 -0.05333 0.09678 0.06832 -0.01074 + 29 2S 0.00516 -0.02134 0.03545 0.02494 -0.00396 + 30 3S 0.00243 -0.01047 0.00627 0.00471 -0.00085 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00102 0.00432 -0.00750 -0.00531 0.00084 + 33 4PZ 0.00052 -0.00222 0.00369 0.00262 -0.00041 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00032 0.00153 0.00073 0.00050 -0.00005 + 36 5PZ 0.00010 -0.00052 -0.00095 -0.00066 0.00009 + 37 3 H 1S 0.01308 -0.05333 0.09678 0.06832 -0.01074 + 38 2S 0.00516 -0.02134 0.03545 0.02494 -0.00396 + 39 3S 0.00243 -0.01047 0.00627 0.00471 -0.00085 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00102 -0.00432 0.00750 0.00531 -0.00084 + 42 4PZ 0.00052 -0.00222 0.00369 0.00262 -0.00041 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00032 -0.00153 -0.00073 -0.00050 0.00005 + 45 5PZ 0.00010 -0.00052 -0.00095 -0.00066 0.00009 + 6 7 8 9 10 + 6 6PX 0.98928 + 7 6PY 0.00000 1.01517 + 8 6PZ 0.00000 0.00000 0.99261 + 9 7PX 0.01875 0.00000 0.00000 0.00036 + 10 7PY 0.00000 -0.03563 0.00000 0.00000 0.11735 + 11 7PZ 0.00000 0.00000 0.01246 0.00000 0.00000 + 12 8PX -0.00385 0.00000 0.00000 -0.00007 0.00000 + 13 8PY 0.00000 -0.02498 0.00000 0.00000 0.05938 + 14 8PZ 0.00000 0.00000 -0.00248 0.00000 0.00000 + 15 9PX 0.00110 0.00000 0.00000 0.00002 0.00000 + 16 9PY 0.00000 0.00360 0.00000 0.00000 -0.00394 + 17 9PZ 0.00000 0.00000 0.00084 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.00034 0.00000 0.00000 + 19 10D+1 0.00013 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.01290 0.00000 0.00000 -0.02805 + 21 10D+2 0.00000 0.00000 -0.00168 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00038 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00084 0.00000 0.00000 -0.00507 + 26 11D+2 0.00000 0.00000 0.00103 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.04958 0.01477 0.00000 0.10748 + 29 2S 0.00000 -0.03350 0.01470 0.00000 0.05578 + 30 3S 0.00000 -0.00454 0.00079 0.00000 0.00445 + 31 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 0.00133 -0.00078 0.00000 -0.00449 + 33 4PZ 0.00000 -0.00130 0.00039 0.00000 0.00376 + 34 5PX 0.00007 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00312 -0.00341 0.00000 -0.00055 + 36 5PZ 0.00000 -0.00213 0.00147 0.00000 0.00074 + 37 3 H 1S 0.00000 0.04958 0.01477 0.00000 -0.10748 + 38 2S 0.00000 0.03350 0.01470 0.00000 -0.05578 + 39 3S 0.00000 0.00454 0.00079 0.00000 -0.00445 + 40 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00133 0.00078 0.00000 -0.00449 + 42 4PZ 0.00000 0.00130 0.00039 0.00000 -0.00376 + 43 5PX 0.00007 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00312 0.00341 0.00000 -0.00055 + 45 5PZ 0.00000 0.00213 0.00147 0.00000 -0.00074 + 11 12 13 14 15 + 11 7PZ 0.01612 + 12 8PX 0.00000 0.00002 + 13 8PY 0.00000 0.00000 0.03009 + 14 8PZ 0.00801 0.00000 0.00000 0.00406 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00201 0.00000 0.00000 + 17 9PZ -0.00098 0.00000 0.00000 -0.00050 0.00000 + 18 10D 0 0.00116 0.00000 0.00000 0.00059 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 -0.01422 0.00000 0.00000 + 21 10D+2 0.00501 0.00000 0.00000 0.00254 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00042 0.00000 0.00000 0.00021 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 -0.00256 0.00000 0.00000 + 26 11D+2 0.00032 0.00000 0.00000 0.00015 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.03153 0.00000 0.05451 -0.01602 0.00000 + 29 2S -0.01138 0.00000 0.02834 -0.00586 0.00000 + 30 3S -0.00212 0.00000 0.00227 -0.00107 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00245 0.00000 -0.00227 0.00124 0.00000 + 33 4PZ -0.00121 0.00000 0.00191 -0.00061 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00029 0.00000 -0.00030 -0.00012 0.00000 + 36 5PZ 0.00033 0.00000 0.00039 0.00016 0.00000 + 37 3 H 1S -0.03153 0.00000 -0.05451 -0.01602 0.00000 + 38 2S -0.01138 0.00000 -0.02834 -0.00586 0.00000 + 39 3S -0.00212 0.00000 -0.00227 -0.00107 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00245 0.00000 -0.00227 -0.00124 0.00000 + 42 4PZ -0.00121 0.00000 -0.00191 -0.00061 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00029 0.00000 -0.00030 0.00012 0.00000 + 45 5PZ 0.00033 0.00000 -0.00039 0.00016 0.00000 + 16 17 18 19 20 + 16 9PY 0.00014 + 17 9PZ 0.00000 0.00007 + 18 10D 0 0.00000 -0.00007 0.00008 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00095 0.00000 0.00000 0.00000 0.00672 + 21 10D+2 0.00000 -0.00031 0.00037 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00003 0.00003 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00017 0.00000 0.00000 0.00000 0.00121 + 26 11D+2 0.00000 -0.00002 0.00002 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00365 0.00198 -0.00231 0.00000 -0.02576 + 29 2S -0.00191 0.00073 -0.00085 0.00000 -0.01340 + 30 3S -0.00016 0.00015 -0.00015 0.00000 -0.00108 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00015 -0.00015 0.00018 0.00000 0.00107 + 33 4PZ -0.00013 0.00008 -0.00009 0.00000 -0.00090 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00003 0.00001 -0.00002 0.00000 0.00014 + 36 5PZ -0.00003 -0.00002 0.00002 0.00000 -0.00019 + 37 3 H 1S 0.00365 0.00198 -0.00231 0.00000 0.02576 + 38 2S 0.00191 0.00073 -0.00085 0.00000 0.01340 + 39 3S 0.00016 0.00015 -0.00015 0.00000 0.00108 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00015 0.00015 -0.00018 0.00000 0.00107 + 42 4PZ 0.00013 0.00008 -0.00009 0.00000 0.00090 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00003 -0.00001 0.00002 0.00000 0.00014 + 45 5PZ 0.00003 -0.00002 0.00002 0.00000 0.00019 + 21 22 23 24 25 + 21 10D+2 0.00159 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00013 0.00000 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00022 + 26 11D+2 0.00010 0.00000 0.00001 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.01001 0.00000 -0.00085 0.00000 -0.00463 + 29 2S -0.00366 0.00000 -0.00031 0.00000 -0.00240 + 30 3S -0.00067 0.00000 -0.00006 0.00000 -0.00019 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00078 0.00000 0.00007 0.00000 0.00019 + 33 4PZ -0.00038 0.00000 -0.00003 0.00000 -0.00016 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00007 0.00000 -0.00001 0.00000 0.00002 + 36 5PZ 0.00010 0.00000 0.00001 0.00000 -0.00003 + 37 3 H 1S -0.01001 0.00000 -0.00085 0.00000 0.00463 + 38 2S -0.00366 0.00000 -0.00031 0.00000 0.00240 + 39 3S -0.00067 0.00000 -0.00006 0.00000 0.00019 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00078 0.00000 -0.00007 0.00000 0.00019 + 42 4PZ -0.00038 0.00000 -0.00003 0.00000 0.00016 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00007 0.00000 0.00001 0.00000 0.00002 + 45 5PZ 0.00010 0.00000 0.00001 0.00000 0.00003 + 26 27 28 29 30 + 26 11D+2 0.00001 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S -0.00060 0.00000 0.16199 + 29 2S -0.00021 0.00000 0.07457 0.03539 + 30 3S -0.00004 0.00000 0.00838 0.00374 0.00051 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00005 0.00000 -0.00902 -0.00393 -0.00050 + 33 4PZ -0.00002 0.00000 0.00587 0.00268 0.00031 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00001 0.00000 -0.00011 -0.00018 -0.00001 + 36 5PZ 0.00001 0.00000 0.00011 0.00018 0.00000 + 37 3 H 1S -0.00060 0.00000 -0.03549 -0.02817 0.00013 + 38 2S -0.00021 0.00000 -0.02817 -0.01819 -0.00060 + 39 3S -0.00004 0.00000 0.00013 -0.00060 0.00015 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00005 0.00000 0.00080 -0.00033 0.00016 + 42 4PZ -0.00002 0.00000 -0.00103 -0.00091 0.00002 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00001 0.00000 -0.00099 -0.00043 -0.00005 + 45 5PZ 0.00001 0.00000 -0.00131 -0.00059 -0.00007 + 31 32 33 34 35 + 31 4PX 0.00000 + 32 4PY 0.00000 0.00055 + 33 4PZ 0.00000 -0.00033 0.00021 + 34 5PX 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 -0.00001 0.00000 0.00000 0.00003 + 36 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00002 + 37 3 H 1S 0.00000 -0.00080 -0.00103 0.00000 0.00099 + 38 2S 0.00000 0.00033 -0.00091 0.00000 0.00043 + 39 3S 0.00000 -0.00016 0.00002 0.00000 0.00005 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 -0.00021 0.00004 0.00000 0.00006 + 42 4PZ 0.00000 -0.00004 -0.00003 0.00000 0.00004 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00006 -0.00004 0.00000 -0.00001 + 45 5PZ 0.00000 0.00008 -0.00005 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00002 + 37 3 H 1S -0.00131 0.16199 + 38 2S -0.00059 0.07457 0.03539 + 39 3S -0.00007 0.00838 0.00374 0.00051 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00008 0.00902 0.00393 0.00050 0.00000 + 42 4PZ -0.00005 0.00587 0.00268 0.00031 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00011 0.00018 0.00001 0.00000 + 45 5PZ 0.00000 0.00011 0.00018 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00055 + 42 4PZ 0.00033 0.00021 + 43 5PX 0.00000 0.00000 0.00000 + 44 5PY -0.00001 0.00000 0.00000 0.00003 + 45 5PZ -0.00002 0.00000 0.00000 0.00002 0.00002 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15016 + 2 2S -0.15126 2.24545 + 3 3S -0.00096 -0.02446 0.38692 + 4 4S 0.00193 -0.05870 0.30186 0.39020 + 5 5S -0.00023 0.00778 -0.02108 -0.02997 0.00498 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00006 -0.00282 0.03974 0.02213 -0.00460 + 29 2S 0.00008 -0.00270 0.01310 -0.01542 -0.00252 + 30 3S 0.00006 -0.00212 0.00644 0.00965 -0.00172 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00000 -0.00032 0.00293 0.00107 -0.00006 + 33 4PZ 0.00000 -0.00013 0.00118 0.00062 -0.00002 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 -0.00004 -0.00387 -0.00478 0.00011 + 36 5PZ 0.00000 -0.00012 -0.00067 -0.00045 0.00002 + 37 3 H 1S 0.00006 -0.00282 0.03974 0.02213 -0.00460 + 38 2S 0.00008 -0.00270 0.01310 -0.01542 -0.00252 + 39 3S 0.00006 -0.00212 0.00644 0.00965 -0.00172 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 -0.00032 0.00293 0.00107 -0.00006 + 42 4PZ 0.00000 -0.00013 0.00118 0.00062 -0.00002 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 -0.00004 -0.00387 -0.00478 0.00011 + 45 5PZ 0.00000 -0.00012 -0.00067 -0.00045 0.00002 + 6 7 8 9 10 + 6 6PX 2.02504 + 7 6PY 0.00000 2.03034 + 8 6PZ 0.00000 0.00000 2.01775 + 9 7PX -0.02251 0.00000 0.00000 0.28127 + 10 7PY 0.00000 -0.02091 0.00000 0.00000 0.23469 + 11 7PZ 0.00000 0.00000 -0.01575 0.00000 0.00000 + 12 8PX -0.01052 0.00000 0.00000 0.19151 0.00000 + 13 8PY 0.00000 -0.00403 0.00000 0.00000 0.07542 + 14 8PZ 0.00000 0.00000 -0.00518 0.00000 0.00000 + 15 9PX -0.00009 0.00000 0.00000 0.00354 0.00000 + 16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00162 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.00315 -0.00103 0.00000 0.07298 + 29 2S 0.00000 -0.00267 -0.00134 0.00000 0.03681 + 30 3S 0.00000 -0.00007 0.00000 0.00000 0.00074 + 31 4PX -0.00003 0.00000 0.00000 0.00097 0.00000 + 32 4PY 0.00000 -0.00012 -0.00007 0.00000 0.00194 + 33 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00162 + 34 5PX -0.00004 0.00000 0.00000 0.00085 0.00000 + 35 5PY 0.00000 -0.00016 -0.00046 0.00000 0.00005 + 36 5PZ 0.00000 -0.00019 0.00007 0.00000 0.00039 + 37 3 H 1S 0.00000 -0.00315 -0.00103 0.00000 0.07298 + 38 2S 0.00000 -0.00267 -0.00134 0.00000 0.03681 + 39 3S 0.00000 -0.00007 0.00000 0.00000 0.00074 + 40 4PX -0.00003 0.00000 0.00000 0.00097 0.00000 + 41 4PY 0.00000 -0.00012 -0.00007 0.00000 0.00194 + 42 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00162 + 43 5PX -0.00004 0.00000 0.00000 0.00085 0.00000 + 44 5PY 0.00000 -0.00016 -0.00046 0.00000 0.00005 + 45 5PZ 0.00000 -0.00019 0.00007 0.00000 0.00039 + 11 12 13 14 15 + 11 7PZ 0.22212 + 12 8PX 0.00000 0.32445 + 13 8PY 0.00000 0.00000 0.06019 + 14 8PZ 0.10123 0.00000 0.00000 0.11638 + 15 9PX 0.00000 0.01162 0.00000 0.00000 0.00105 + 16 9PY 0.00000 0.00000 -0.00253 0.00000 0.00000 + 17 9PZ 0.00037 0.00000 0.00000 0.00116 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.02502 0.00000 0.04278 0.01819 0.00000 + 29 2S 0.01730 0.00000 0.03088 0.01979 0.00000 + 30 3S -0.00001 0.00000 0.00112 -0.00019 0.00000 + 31 4PX 0.00000 0.00117 0.00000 0.00000 0.00003 + 32 4PY 0.00142 0.00000 -0.00007 0.00033 0.00000 + 33 4PZ 0.00001 0.00000 0.00034 0.00010 0.00000 + 34 5PX 0.00000 0.00143 0.00000 0.00000 0.00005 + 35 5PY 0.00209 0.00000 -0.00013 0.00143 0.00000 + 36 5PZ 0.00008 0.00000 0.00018 0.00003 0.00000 + 37 3 H 1S 0.02502 0.00000 0.04278 0.01819 0.00000 + 38 2S 0.01730 0.00000 0.03088 0.01979 0.00000 + 39 3S -0.00001 0.00000 0.00112 -0.00019 0.00000 + 40 4PX 0.00000 0.00117 0.00000 0.00000 0.00003 + 41 4PY 0.00142 0.00000 -0.00007 0.00033 0.00000 + 42 4PZ 0.00001 0.00000 0.00034 0.00010 0.00000 + 43 5PX 0.00000 0.00143 0.00000 0.00000 0.00005 + 44 5PY 0.00209 0.00000 -0.00013 0.00143 0.00000 + 45 5PZ 0.00008 0.00000 0.00018 0.00003 0.00000 + 16 17 18 19 20 + 16 9PY 0.00028 + 17 9PZ 0.00000 0.00021 + 18 10D 0 0.00000 0.00000 0.00165 + 19 10D+1 0.00000 0.00000 0.00000 0.00174 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01344 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00045 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00061 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00132 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00119 -0.00027 0.00050 0.00000 0.01825 + 29 2S -0.00134 -0.00004 0.00017 0.00000 0.00440 + 30 3S -0.00012 -0.00009 0.00000 0.00000 0.00003 + 31 4PX 0.00000 0.00000 0.00000 -0.00009 0.00000 + 32 4PY 0.00001 0.00000 -0.00006 0.00000 0.00048 + 33 4PZ 0.00000 0.00001 -0.00002 0.00000 -0.00009 + 34 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000 + 35 5PY 0.00001 0.00001 -0.00013 0.00000 0.00001 + 36 5PZ 0.00000 -0.00001 0.00000 0.00000 -0.00008 + 37 3 H 1S -0.00119 -0.00027 0.00050 0.00000 0.01825 + 38 2S -0.00134 -0.00004 0.00017 0.00000 0.00440 + 39 3S -0.00012 -0.00009 0.00000 0.00000 0.00003 + 40 4PX 0.00000 0.00000 0.00000 -0.00009 0.00000 + 41 4PY 0.00001 0.00000 -0.00006 0.00000 0.00048 + 42 4PZ 0.00000 0.00001 -0.00002 0.00000 -0.00009 + 43 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000 + 44 5PY 0.00001 0.00001 -0.00013 0.00000 0.00001 + 45 5PZ 0.00000 -0.00001 0.00000 0.00000 -0.00008 + 21 22 23 24 25 + 21 10D+2 0.00931 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00042 + 24 11D+1 0.00000 0.00000 0.00000 0.00072 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00044 + 26 11D+2 0.00177 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00919 0.00000 0.00017 0.00000 0.00251 + 29 2S 0.00262 0.00000 0.00014 0.00000 0.00129 + 30 3S 0.00001 0.00000 0.00000 0.00000 0.00002 + 31 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 + 32 4PY 0.00009 0.00000 -0.00002 0.00000 -0.00001 + 33 4PZ 0.00005 0.00000 -0.00001 0.00000 -0.00004 + 34 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 35 5PY -0.00023 0.00000 -0.00011 0.00000 -0.00001 + 36 5PZ -0.00002 0.00000 0.00000 0.00000 -0.00003 + 37 3 H 1S 0.00919 0.00000 0.00017 0.00000 0.00251 + 38 2S 0.00262 0.00000 0.00014 0.00000 0.00129 + 39 3S 0.00001 0.00000 0.00000 0.00000 0.00002 + 40 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 + 41 4PY 0.00009 0.00000 -0.00002 0.00000 -0.00001 + 42 4PZ 0.00005 0.00000 -0.00001 0.00000 -0.00004 + 43 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 44 5PY -0.00023 0.00000 -0.00011 0.00000 -0.00001 + 45 5PZ -0.00002 0.00000 0.00000 0.00000 -0.00003 + 26 27 28 29 30 + 26 11D+2 0.00151 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S 0.00150 0.00000 0.34332 + 29 2S 0.00140 0.00000 0.11640 0.09319 + 30 3S -0.00002 0.00000 0.00466 0.00419 0.00113 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 33 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00028 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00150 0.00000 -0.00020 -0.00251 -0.00019 + 38 2S 0.00140 0.00000 -0.00251 -0.00337 -0.00111 + 39 3S -0.00002 0.00000 -0.00019 -0.00111 0.00029 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00003 0.00000 0.00001 -0.00001 0.00001 + 42 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00028 0.00000 0.00012 0.00076 -0.00007 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4PX 0.00016 + 32 4PY 0.00000 0.00112 + 33 4PZ 0.00000 0.00000 0.00047 + 34 5PX 0.00002 0.00000 0.00000 0.00002 + 35 5PY 0.00000 0.00002 0.00000 0.00000 0.00045 + 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00000 0.00001 0.00000 0.00000 0.00012 + 38 2S 0.00000 -0.00001 0.00000 0.00000 0.00076 + 39 3S 0.00000 0.00001 0.00000 0.00000 -0.00007 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00018 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00004 + 37 3 H 1S 0.00000 0.34332 + 38 2S 0.00000 0.11640 0.09319 + 39 3S 0.00000 0.00466 0.00419 0.00113 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00112 + 42 4PZ 0.00000 0.00047 + 43 5PX 0.00000 0.00000 0.00002 + 44 5PY 0.00002 0.00000 0.00000 0.00045 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00004 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00003 1.00004 -0.00001 + 2 2S 2.00231 1.00177 1.00054 0.00123 + 3 3S 0.75998 0.44547 0.31450 0.13097 + 4 4S 0.63097 0.41317 0.21780 0.19536 + 5 5S -0.05610 -0.03159 -0.02451 -0.00708 + 6 6PX 1.99180 0.99730 0.99450 0.00281 + 7 6PY 1.99267 0.99633 0.99633 0.00000 + 8 6PZ 1.99116 0.99663 0.99453 0.00211 + 9 7PX 0.45745 0.45163 0.00582 0.44582 + 10 7PY 0.51662 0.25831 0.25831 0.00000 + 11 7PZ 0.39977 0.35665 0.04313 0.31352 + 12 8PX 0.52226 0.52260 -0.00034 0.52295 + 13 8PY 0.27923 0.13962 0.13962 0.00000 + 14 8PZ 0.29298 0.27256 0.02042 0.25214 + 15 9PX 0.01627 0.01625 0.00002 0.01623 + 16 9PY -0.00898 -0.00449 -0.00449 0.00000 + 17 9PZ 0.00098 0.00217 -0.00119 0.00336 + 18 10D 0 0.00303 0.00267 0.00037 0.00230 + 19 10D+1 0.00210 0.00210 0.00000 0.00210 + 20 10D-1 0.06075 0.03038 0.03038 0.00000 + 21 10D+2 0.03449 0.02566 0.00884 0.01682 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00121 0.00110 0.00011 0.00099 + 24 11D+1 0.00118 0.00118 0.00000 0.00118 + 25 11D-1 0.00923 0.00462 0.00462 0.00000 + 26 11D+2 0.00841 0.00799 0.00043 0.00756 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.70155 0.36626 0.33530 0.03096 + 29 2S 0.30950 0.15958 0.14992 0.00965 + 30 3S 0.02265 0.01196 0.01069 0.00127 + 31 4PX 0.00220 0.00220 0.00000 0.00220 + 32 4PY 0.00868 0.00438 0.00431 0.00007 + 33 4PZ 0.00399 0.00230 0.00169 0.00061 + 34 5PX 0.00227 0.00227 0.00000 0.00226 + 35 5PY -0.00502 -0.00345 -0.00157 -0.00188 + 36 5PZ -0.00076 -0.00054 -0.00022 -0.00032 + 37 3 H 1S 0.70155 0.36626 0.33530 0.03096 + 38 2S 0.30950 0.15958 0.14992 0.00965 + 39 3S 0.02265 0.01196 0.01069 0.00127 + 40 4PX 0.00220 0.00220 0.00000 0.00220 + 41 4PY 0.00868 0.00438 0.00431 0.00007 + 42 4PZ 0.00399 0.00230 0.00169 0.00061 + 43 5PX 0.00227 0.00227 0.00000 0.00226 + 44 5PY -0.00502 -0.00345 -0.00157 -0.00188 + 45 5PZ -0.00076 -0.00054 -0.00022 -0.00032 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.182504 0.363675 0.363675 + 2 H 0.363675 0.690470 -0.009072 + 3 H 0.363675 -0.009072 0.690470 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 1.976786 -0.033219 -0.033219 + 2 H -0.033219 0.068049 0.009996 + 3 H -0.033219 0.009996 0.068049 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.090146 1.910348 + 2 H -0.045073 0.044826 + 3 H -0.045073 0.044826 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 50.4256 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0590 Tot= 0.0590 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.7998 YY= -15.3057 ZZ= -15.1852 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.0363 YY= 0.4579 ZZ= 0.5784 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9396 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.9403 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.5588 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.7385 YYYY= -43.9932 ZZZZ= -33.0210 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.5378 XXZZ= -11.4588 YYZZ= -12.3728 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.017445816410D+01 E-N=-7.118954492961D+02 KE= 2.899745688172D+02 + Symmetry A1 KE= 2.385843768855D+02 + Symmetry A2 KE= 4.620652211321D-34 + Symmetry B1 KE= 2.533894189205D+01 + Symmetry B2 KE= 2.605125003969D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.805517 92.241590 + 2 (A1)--O -6.154809 13.246504 + 3 (B2)--O -4.265938 12.196077 + 4 (A1)--O -4.262735 12.195444 + 5 (B1)--O -4.254763 12.202547 + 6 (A1)--O -0.729133 1.049063 + 7 (B2)--O -0.514755 0.829548 + 8 (A1)--O -0.390078 1.119175 + 9 (B1)--O -0.303734 0.933848 + 10 (A1)--V 0.041215 0.114197 + 11 (B2)--V 0.059715 0.081707 + 12 (A1)--V 0.066411 0.103488 + 13 (B1)--V 0.076102 0.142078 + 14 (B2)--V 0.088696 0.142273 + 15 (A1)--V 0.125901 0.258279 + 16 (A1)--V 0.166925 0.624514 + 17 (B2)--V 0.180483 0.478911 + 18 (A2)--V 0.195557 0.299319 + 19 (A1)--V 0.196443 0.299709 + 20 (B1)--V 0.196628 0.300008 + 21 (A1)--V 0.336805 0.562190 + 22 (B2)--V 0.358014 0.577715 + 23 (A1)--V 0.364697 0.635996 + 24 (B2)--V 0.383140 0.652316 + 25 (B2)--V 0.438118 0.511762 + 26 (A2)--V 0.453682 0.541488 + 27 (B1)--V 0.463500 0.538673 + 28 (A1)--V 0.510311 0.785292 + 29 (B1)--V 0.521181 1.800984 + 30 (A1)--V 0.578786 1.488917 + 31 (B2)--V 0.644530 1.390018 + 32 (B1)--V 0.672828 1.107683 + 33 (A1)--V 0.687935 1.615416 + 34 (A2)--V 0.691084 1.104422 + 35 (A1)--V 0.725390 1.153279 + 36 (A1)--V 0.927851 1.829313 + 37 (B2)--V 0.956931 2.075702 + 38 (A1)--V 1.156632 1.872339 + 39 (B2)--V 1.268395 2.049573 + 40 (B2)--V 1.847702 2.215246 + 41 (B1)--V 1.889269 2.264098 + 42 (A2)--V 1.941600 2.295341 + 43 (A1)--V 2.015504 2.412698 + 44 (A1)--V 2.117907 2.891664 + 45 (B2)--V 2.292856 3.250912 + Total kinetic energy from orbitals= 2.920275914601D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 1.04144 -462.77771 -165.13059 -154.36603 + 2 H(1) 0.01797 40.16139 14.33058 13.39640 + 3 H(1) 0.01797 40.16139 14.33058 13.39640 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.052465 -1.376901 0.324437 + 2 Atom -0.006788 0.012137 -0.005349 + 3 Atom -0.006788 0.012137 -0.005349 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.027665 + 3 Atom 0.000000 0.000000 0.027665 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3769 146.067 52.120 48.723 0.0000 1.0000 0.0000 + 1 Si(29) Bbb 0.3244 -34.418 -12.281 -11.480 0.0000 0.0000 1.0000 + Bcc 1.0525 -111.650 -39.839 -37.242 1.0000 0.0000 0.0000 + + Baa -0.0256 -13.669 -4.878 -4.560 0.0000 0.5910 0.8066 + 2 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000 + Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 -0.5910 + + Baa -0.0256 -13.669 -4.878 -4.560 0.0000 -0.5910 0.8066 + 3 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000 + Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 0.5910 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:19:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2Si1(3)\LOOS\05-Ap + r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gf + print\\G2\\0,3\Si\X,1,1.\H,1,1.48656291,2,59.20730743\H,1,1.48656291,2 + ,59.20730743,3,180.,0\\Version=ES64L-G09RevD.01\State=3-B1\HF=-290.010 + 5883\MP2=-290.0954802\MP3=-290.1130922\PUHF=-290.0105883\PMP2-0=-290.0 + 954802\MP4SDQ=-290.1169372\CCSD=-290.1182022\CCSD(T)=-290.1206731\RMSD + =5.979e-09\PG=C02V [C2(Si1),SGV(H2)]\\@ + + + Everything starts as somebody's daydream. + -- Larry Niven + Job cpu time: 0 days 0 hours 0 minutes 20.1 seconds. + File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:19:38 2019. diff --git a/G09/Small_core/Molecules/avdz/SiH2_3B1.xyz b/G09/Small_core/Molecules/avdz/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Small_core/Molecules/avdz/SiH3.inp b/G09/Small_core/Molecules/avdz/SiH3.inp new file mode 100644 index 0000000..919e673 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Small_core/Molecules/avdz/SiH3.out b/G09/Small_core/Molecules/avdz/SiH3.out new file mode 100644 index 0000000..6090d30 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH3.out @@ -0,0 +1,2544 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH3.inp + Output=SiH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7839.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7840. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 17:19:38 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Si + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.48481 + BETA 107.8909 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 28 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 17:19:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.413007 0.000000 -0.456141 + 3 1 0 -0.706504 -1.223700 -0.456141 + 4 1 0 -0.706504 1.223700 -0.456141 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 Si 0.000000 + 2 H 1.484808 0.000000 + 3 H 1.484808 2.447400 0.000000 + 4 H 1.484808 2.447400 2.447400 0.000000 + Stoichiometry H3Si(2) + Framework group C3V[C3(Si),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.080495 + 2 1 0 0.000000 1.413007 -0.375646 + 3 1 0 1.223700 -0.706504 -0.375646 + 4 1 0 -1.223700 -0.706504 -0.375646 + --------------------------------------------------------------------- + Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163 + Leave Link 202 at Fri Apr 5 17:19:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 74 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.152114449914 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.152114449914 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.152114449914 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.152114449914 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.152114449914 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.152114449914 + 0.8230000000D-01 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.670196653469 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.670196653469 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.670196653469 -0.709867432932 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.670196653469 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.670196653469 -0.709867432932 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 2.312458135004 -1.335098326734 -0.709867432932 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 2.312458135004 -1.335098326734 -0.709867432932 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 3 bf 46 - 46 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 23 S 1 bf 47 - 47 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 1 bf 48 - 48 -2.312458135004 -1.335098326734 -0.709867432932 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 25 P 1 bf 49 - 51 -2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 26 P 1 bf 52 - 54 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1410000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A' symmetry. + There are 19 symmetry adapted cartesian basis functions of A" symmetry. + There are 35 symmetry adapted basis functions of A' symmetry. + There are 19 symmetry adapted basis functions of A" symmetry. + 54 basis functions, 114 primitive gaussians, 56 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 15.6172260609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 17:19:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 9.20D-04 NBF= 35 19 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 + Leave Link 302 at Fri Apr 5 17:19:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 17:19:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -290.345652260865 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state of the initial guess is 2-A1. + Leave Link 401 at Fri Apr 5 17:19:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2009312. + IVT= 28906 IEndB= 28906 NGot= 33554432 MDV= 32405853 + LenX= 32405853 LenY= 32402276 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.600233927274 + DIIS: error= 2.45D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.600233927274 IErMin= 1 ErrMin= 2.45D-02 + ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 3.19D-02 + IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.192 Goal= None Shift= 0.000 + GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.90D-03 MaxDP=1.23D-01 OVMax= 1.16D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -290.610499885819 Delta-E= -0.010265958545 Rises=F Damp=T + DIIS: error= 1.23D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.610499885819 IErMin= 2 ErrMin= 1.23D-02 + ErrMax= 1.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-03 BMatP= 3.19D-02 + IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01 + Coeff-Com: -0.964D+00 0.196D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.845D+00 0.185D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=6.15D-03 MaxDP=1.58D-01 DE=-1.03D-02 OVMax= 7.98D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.621898910161 Delta-E= -0.011399024342 Rises=F Damp=F + DIIS: error= 9.26D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.621898910161 IErMin= 3 ErrMin= 9.26D-03 + ErrMax= 9.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-04 BMatP= 8.29D-03 + IDIUse=3 WtCom= 9.07D-01 WtEn= 9.26D-02 + Coeff-Com: -0.525D+00 0.994D+00 0.532D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.477D+00 0.902D+00 0.575D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.17D-03 MaxDP=1.46D-01 DE=-1.14D-02 OVMax= 5.56D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -290.623854637400 Delta-E= -0.001955727239 Rises=F Damp=F + DIIS: error= 3.96D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.623854637400 IErMin= 4 ErrMin= 3.96D-03 + ErrMax= 3.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 7.87D-04 + IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02 + Coeff-Com: -0.243D+00 0.455D+00-0.101D+00 0.888D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D+00 0.437D+00-0.969D-01 0.893D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=7.59D-04 MaxDP=1.76D-02 DE=-1.96D-03 OVMax= 1.91D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -290.624205867934 Delta-E= -0.000351230534 Rises=F Damp=F + DIIS: error= 2.46D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.624205867934 IErMin= 5 ErrMin= 2.46D-03 + ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 1.57D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 + Coeff-Com: 0.123D-02-0.324D-02-0.286D+00-0.208D+00 0.150D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.120D-02-0.316D-02-0.279D+00-0.203D+00 0.148D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.16D-03 MaxDP=4.05D-02 DE=-3.51D-04 OVMax= 2.58D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -290.624397164126 Delta-E= -0.000191296192 Rises=F Damp=F + DIIS: error= 2.24D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.624397164126 IErMin= 6 ErrMin= 2.24D-04 + ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 5.63D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 + Coeff-Com: 0.231D-02-0.524D-02-0.560D-02-0.249D+00 0.396D+00 0.862D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.231D-02-0.522D-02-0.558D-02-0.248D+00 0.395D+00 0.862D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=6.50D-04 MaxDP=1.52D-02 DE=-1.91D-04 OVMax= 5.67D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -290.624404201864 Delta-E= -0.000007037738 Rises=F Damp=F + DIIS: error= 7.71D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.624404201864 IErMin= 7 ErrMin= 7.71D-05 + ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00 + Coeff-Com: 0.821D+00 + Coeff: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00 + Coeff: 0.821D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.41D-04 MaxDP=5.80D-03 DE=-7.04D-06 OVMax= 1.68D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -290.624404588891 Delta-E= -0.000000387027 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.624404588891 IErMin= 8 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01 + Coeff-Com: 0.286D+00 0.741D+00 + Coeff: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01 + Coeff: 0.286D+00 0.741D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=7.00D-05 MaxDP=1.55D-03 DE=-3.87D-07 OVMax= 5.21D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -290.624404659812 Delta-E= -0.000000070921 Rises=F Damp=F + DIIS: error= 3.67D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.624404659812 IErMin= 9 ErrMin= 3.67D-06 + ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01 + Coeff-Com: -0.294D-01 0.202D-01 0.102D+01 + Coeff: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01 + Coeff: -0.294D-01 0.202D-01 0.102D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=1.04D-04 DE=-7.09D-08 OVMax= 5.14D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -290.624404660788 Delta-E= -0.000000000976 Rises=F Damp=F + DIIS: error= 9.37D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.624404660788 IErMin=10 ErrMin= 9.37D-07 + ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 3.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03 + Coeff-Com: -0.697D-02-0.159D-01-0.271D-01 0.105D+01 + Coeff: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03 + Coeff: -0.697D-02-0.159D-01-0.271D-01 0.105D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.77D-07 MaxDP=2.93D-06 DE=-9.76D-10 OVMax= 9.32D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -290.624404660820 Delta-E= -0.000000000032 Rises=F Damp=F + DIIS: error= 5.24D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.624404660820 IErMin=11 ErrMin= 5.24D-08 + ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 1.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03 + Coeff-Com: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01 + Coeff: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03 + Coeff: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=4.58D-08 MaxDP=1.06D-06 DE=-3.21D-11 OVMax= 5.52D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -290.624404660820 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.71D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -290.624404660820 IErMin=12 ErrMin= 9.71D-09 + ErrMax= 9.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-15 BMatP= 1.21D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04 + Coeff-Com: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01 + Coeff: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04 + Coeff: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=4.05D-09 MaxDP=9.19D-08 DE= 5.68D-14 OVMax= 6.16D-08 + + SCF Done: E(ROHF) = -290.624404661 A.U. after 12 cycles + NFock= 12 Conv=0.40D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 2.905707081006D+02 PE=-7.240084389643D+02 EE= 1.271961001420D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 17:19:40 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.14D-06 + Largest core mixing into a valence orbital is 3.27D-06 + Largest valence mixing into a core orbital is 4.26D-06 + Largest core mixing into a valence orbital is 3.37D-06 + Range of M.O.s used for correlation: 2 54 + NBasis= 54 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 53 NOA= 8 NOB= 7 NVA= 45 NVB= 46 + + **** Warning!!: The largest alpha MO coefficient is 0.18879198D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.18893234D+02 + + Singles contribution to E2= -0.9460373966D-03 + Leave Link 801 at Fri Apr 5 17:19:40 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33313838 + LASXX= 264082 LTotXX= 264082 LenRXX= 551312 + LTotAB= 287230 MaxLAS= 522792 LenRXY= 0 + NonZer= 815394 LenScr= 1769472 LnRSAI= 522792 + LnScr1= 1441792 LExtra= 0 Total= 4285368 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33313838 + LASXX= 234419 LTotXX= 234419 LenRXX= 417370 + LTotAB= 182951 MaxLAS= 457443 LenRXY= 0 + NonZer= 651789 LenScr= 1441792 LnRSAI= 457443 + LnScr1= 1310720 LExtra= 0 Total= 3627325 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5395538599D-02 E2= -0.1036387280D-01 + alpha-beta T2 = 0.3913797356D-01 E2= -0.9266260869D-01 + beta-beta T2 = 0.1779233136D-02 E2= -0.4517769858D-02 + ANorm= 0.1023320371D+01 + E2 = -0.1084902887D+00 EUMP2 = -0.29073289494956D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.29062440466D+03 E(PMP2)= -0.29073289495D+03 + Leave Link 804 at Fri Apr 5 17:19:41 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1941116. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.23685073D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3061391D-02 conv= 1.00D-05. + RLE energy= -0.1065515049 + E3= -0.21723004D-01 EROMP3= -0.29075461795D+03 + E4(SDQ)= -0.45354135D-02 ROMP4(SDQ)= -0.29075915337D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10651581 E(Corr)= -290.73092047 + NORM(A)= 0.10223090D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.2921253D-01 conv= 1.00D-05. + RLE energy= -0.1096531682 + DE(Corr)= -0.12787346 E(CORR)= -290.75227812 Delta=-2.14D-02 + NORM(A)= 0.10237927D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.0531627D-01 conv= 1.00D-05. + RLE energy= -0.1220486007 + DE(Corr)= -0.12867263 E(CORR)= -290.75307729 Delta=-7.99D-04 + NORM(A)= 0.10308114D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1042369D-01 conv= 1.00D-05. + RLE energy= -0.1309930491 + DE(Corr)= -0.13203928 E(CORR)= -290.75644395 Delta=-3.37D-03 + NORM(A)= 0.10372371D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.8656162D-02 conv= 1.00D-05. + RLE energy= -0.1387824951 + DE(Corr)= -0.13457967 E(CORR)= -290.75898433 Delta=-2.54D-03 + NORM(A)= 0.10435035D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.2795690D-02 conv= 1.00D-05. + RLE energy= -0.1358648782 + DE(Corr)= -0.13668109 E(CORR)= -290.76108576 Delta=-2.10D-03 + NORM(A)= 0.10411519D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 8.9237030D-04 conv= 1.00D-05. + RLE energy= -0.1359246432 + DE(Corr)= -0.13590340 E(CORR)= -290.76030807 Delta= 7.78D-04 + NORM(A)= 0.10412220D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.8307089D-04 conv= 1.00D-05. + RLE energy= -0.1359255881 + DE(Corr)= -0.13592186 E(CORR)= -290.76032652 Delta=-1.85D-05 + NORM(A)= 0.10412257D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 9.6044285D-05 conv= 1.00D-05. + RLE energy= -0.1359214531 + DE(Corr)= -0.13592281 E(CORR)= -290.76032747 Delta=-9.50D-07 + NORM(A)= 0.10412207D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.2960609D-05 conv= 1.00D-05. + RLE energy= -0.1359214266 + DE(Corr)= -0.13592148 E(CORR)= -290.76032614 Delta= 1.33D-06 + NORM(A)= 0.10412202D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.3438380D-05 conv= 1.00D-05. + RLE energy= -0.1359213839 + DE(Corr)= -0.13592140 E(CORR)= -290.76032606 Delta= 7.84D-08 + NORM(A)= 0.10412202D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.0992690D-06 conv= 1.00D-05. + RLE energy= -0.1359214284 + DE(Corr)= -0.13592140 E(CORR)= -290.76032606 Delta= 8.41D-10 + NORM(A)= 0.10412203D+01 + CI/CC converged in 12 iterations to DelEn= 8.41D-10 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05 + Largest amplitude= 3.05D-02 + Time for triples= 11.98 seconds. + T4(CCSD)= -0.29157271D-02 + T5(CCSD)= 0.55790738D-04 + CCSD(T)= -0.29076318600D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:20:36 2019, MaxMem= 33554432 cpu: 21.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) + (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state is 2-A1. + Alpha occ. eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744 + Alpha occ. eigenvalues -- -0.73116 -0.49506 -0.49506 -0.33468 + Alpha virt. eigenvalues -- 0.03897 0.06029 0.06029 0.07103 0.08969 + Alpha virt. eigenvalues -- 0.08969 0.14816 0.18228 0.18306 0.18306 + Alpha virt. eigenvalues -- 0.19939 0.19939 0.32183 0.36051 0.36051 + Alpha virt. eigenvalues -- 0.38112 0.38112 0.39065 0.43942 0.45413 + Alpha virt. eigenvalues -- 0.45413 0.49113 0.53047 0.53047 0.61563 + Alpha virt. eigenvalues -- 0.64924 0.64924 0.71461 0.77170 0.77170 + Alpha virt. eigenvalues -- 0.87649 0.97487 0.97487 1.10103 1.33053 + Alpha virt. eigenvalues -- 1.33053 1.78490 1.87133 1.87133 1.95721 + Alpha virt. eigenvalues -- 2.07949 2.07949 2.11879 2.29110 2.29110 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744 + 1 1 Si 1S 1.00085 -0.26463 0.00000 0.00000 -0.00012 + 2 2S -0.00309 1.03333 0.00000 0.00000 0.00067 + 3 3S 0.00077 0.03639 0.00000 0.00000 0.00028 + 4 4S -0.00047 -0.01562 0.00000 0.00000 -0.02434 + 5 5S 0.00077 0.02236 0.00000 0.00000 0.00437 + 6 6PX 0.00000 0.00000 0.00000 0.99431 0.00000 + 7 6PY 0.00000 0.00000 0.99431 0.00000 0.00000 + 8 6PZ 0.00000 -0.00024 0.00000 0.00000 0.99434 + 9 7PX 0.00000 0.00000 0.00000 0.02041 0.00000 + 10 7PY 0.00000 0.00000 0.02041 0.00000 0.00000 + 11 7PZ -0.00004 -0.00092 0.00000 0.00000 0.02028 + 12 8PX 0.00000 0.00000 0.00000 0.00461 0.00000 + 13 8PY 0.00000 0.00000 0.00461 0.00000 0.00000 + 14 8PZ -0.00003 -0.00123 0.00000 0.00000 0.00099 + 15 9PX 0.00000 0.00000 0.00000 0.00161 0.00000 + 16 9PY 0.00000 0.00000 0.00161 0.00000 0.00000 + 17 9PZ -0.00006 -0.00179 0.00000 0.00000 0.00025 + 18 10D 0 -0.00004 -0.00059 0.00000 0.00000 0.00073 + 19 10D+1 0.00000 0.00000 0.00000 -0.00042 0.00000 + 20 10D-1 0.00000 0.00000 -0.00042 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.00060 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 -0.00060 0.00000 + 23 11D 0 0.00000 -0.00027 0.00000 0.00000 0.00095 + 24 11D+1 0.00000 0.00000 0.00000 -0.00136 0.00000 + 25 11D-1 0.00000 0.00000 -0.00136 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.00119 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 -0.00119 0.00000 + 28 2 H 1S -0.00004 -0.00015 0.00170 0.00000 -0.00075 + 29 2S -0.00007 -0.00210 -0.00958 0.00000 0.00864 + 30 3S -0.00019 -0.00566 -0.00279 0.00000 -0.00087 + 31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 32 4PY 0.00005 0.00021 -0.00090 0.00000 0.00031 + 33 4PZ -0.00002 -0.00009 0.00029 0.00000 -0.00008 + 34 5PX 0.00000 0.00000 0.00000 -0.00060 0.00000 + 35 5PY 0.00005 0.00180 0.00412 0.00000 -0.00346 + 36 5PZ -0.00002 -0.00059 -0.00119 0.00000 0.00085 + 37 3 H 1S -0.00004 -0.00015 -0.00085 0.00147 -0.00075 + 38 2S -0.00007 -0.00210 0.00479 -0.00829 0.00864 + 39 3S -0.00019 -0.00566 0.00140 -0.00242 -0.00087 + 40 4PX 0.00004 0.00018 0.00041 -0.00067 0.00027 + 41 4PY -0.00002 -0.00011 -0.00019 0.00041 -0.00015 + 42 4PZ -0.00002 -0.00009 -0.00015 0.00025 -0.00008 + 43 5PX 0.00005 0.00156 -0.00204 0.00294 -0.00300 + 44 5PY -0.00003 -0.00090 0.00058 -0.00204 0.00173 + 45 5PZ -0.00002 -0.00059 0.00059 -0.00103 0.00085 + 46 4 H 1S -0.00004 -0.00015 -0.00085 -0.00147 -0.00075 + 47 2S -0.00007 -0.00210 0.00479 0.00829 0.00864 + 48 3S -0.00019 -0.00566 0.00140 0.00242 -0.00087 + 49 4PX -0.00004 -0.00018 -0.00041 -0.00067 -0.00027 + 50 4PY -0.00002 -0.00011 -0.00019 -0.00041 -0.00015 + 51 4PZ -0.00002 -0.00009 -0.00015 -0.00025 -0.00008 + 52 5PX -0.00005 -0.00156 0.00204 0.00294 0.00300 + 53 5PY -0.00003 -0.00090 0.00058 0.00204 0.00173 + 54 5PZ -0.00002 -0.00059 0.00059 0.00103 0.00085 + 6 7 8 9 10 + (A1)--O (E)--O (E)--O (A1)--O (A1)--V + Eigenvalues -- -0.73116 -0.49506 -0.49506 -0.33468 0.03897 + 1 1 Si 1S 0.05404 0.00000 0.00000 0.02559 0.01526 + 2 2S -0.21921 0.00000 0.00000 -0.10607 -0.03411 + 3 3S 0.39794 0.00000 0.00000 0.20759 0.18890 + 4 4S 0.25113 0.00000 0.00000 0.47256 -0.01985 + 5 5S -0.04621 0.00000 0.00000 -0.01692 4.61317 + 6 6PX 0.00000 0.00000 -0.16011 0.00000 0.00000 + 7 6PY 0.00000 -0.16011 0.00000 0.00000 0.00000 + 8 6PZ 0.04190 0.00000 0.00000 -0.19635 0.00618 + 9 7PX 0.00000 0.00000 0.33713 0.00000 0.00000 + 10 7PY 0.00000 0.33713 0.00000 0.00000 0.00000 + 11 7PZ -0.08021 0.00000 0.00000 0.47208 -0.01508 + 12 8PX 0.00000 0.00000 0.18577 0.00000 0.00000 + 13 8PY 0.00000 0.18577 0.00000 0.00000 0.00000 + 14 8PZ -0.03832 0.00000 0.00000 0.43777 -0.07204 + 15 9PX 0.00000 0.00000 -0.01223 0.00000 0.00000 + 16 9PY 0.00000 -0.01223 0.00000 0.00000 0.00000 + 17 9PZ 0.00356 0.00000 0.00000 0.02287 -0.79630 + 18 10D 0 -0.02338 0.00000 0.00000 0.07724 0.01183 + 19 10D+1 0.00000 0.00000 -0.04845 0.00000 0.00000 + 20 10D-1 0.00000 -0.04845 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 -0.07615 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 -0.07615 0.00000 0.00000 + 23 11D 0 -0.00006 0.00000 0.00000 0.04042 -0.08917 + 24 11D+1 0.00000 0.00000 -0.01100 0.00000 0.00000 + 25 11D-1 0.00000 -0.01100 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 -0.01323 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 -0.01323 0.00000 0.00000 + 28 2 H 1S 0.20227 0.36343 0.00000 -0.08482 0.00373 + 29 2S 0.07288 0.18631 0.00000 -0.12426 -0.09460 + 30 3S 0.01234 0.01582 0.00000 0.00511 -1.90650 + 31 4PX 0.00000 0.00000 0.00496 0.00000 0.00000 + 32 4PY -0.01845 -0.01804 0.00000 0.00271 -0.00737 + 33 4PZ 0.00498 0.00726 0.00000 0.00921 0.00198 + 34 5PX 0.00000 0.00000 -0.00185 0.00000 0.00000 + 35 5PY -0.00016 0.00070 0.00000 0.01727 0.02524 + 36 5PZ -0.00028 0.00047 0.00000 -0.00373 -0.01571 + 37 3 H 1S 0.20227 -0.18171 0.31474 -0.08482 0.00373 + 38 2S 0.07288 -0.09315 0.16135 -0.12426 -0.09460 + 39 3S 0.01234 -0.00791 0.01370 0.00511 -1.90650 + 40 4PX -0.01598 0.00996 -0.01229 0.00234 -0.00638 + 41 4PY 0.00922 -0.00079 0.00996 -0.00135 0.00368 + 42 4PZ 0.00498 -0.00363 0.00628 0.00921 0.00198 + 43 5PX -0.00014 -0.00110 0.00006 0.01495 0.02185 + 44 5PY 0.00008 -0.00122 -0.00110 -0.00863 -0.01262 + 45 5PZ -0.00028 -0.00023 0.00041 -0.00373 -0.01571 + 46 4 H 1S 0.20227 -0.18171 -0.31474 -0.08482 0.00373 + 47 2S 0.07288 -0.09315 -0.16135 -0.12426 -0.09460 + 48 3S 0.01234 -0.00791 -0.01370 0.00511 -1.90650 + 49 4PX 0.01598 -0.00996 -0.01229 -0.00234 0.00638 + 50 4PY 0.00922 -0.00079 -0.00996 -0.00135 0.00368 + 51 4PZ 0.00498 -0.00363 -0.00628 0.00921 0.00198 + 52 5PX 0.00014 0.00110 0.00006 -0.01495 -0.02185 + 53 5PY 0.00008 -0.00122 0.00110 -0.00863 -0.01262 + 54 5PZ -0.00028 -0.00023 -0.00041 -0.00373 -0.01571 + 11 12 13 14 15 + (E)--V (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 0.06029 0.06029 0.07103 0.08969 0.08969 + 1 1 Si 1S 0.00000 0.00000 -0.00308 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.00812 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.06892 0.00000 0.00000 + 4 4S 0.00000 0.00000 1.71321 0.00000 0.00000 + 5 5S 0.00000 0.00000 -0.75914 0.00000 0.00000 + 6 6PX 0.00829 0.00000 0.00000 0.04967 0.00000 + 7 6PY 0.00000 0.00829 0.00000 0.00000 0.04967 + 8 6PZ 0.00000 0.00000 0.04407 0.00000 0.00000 + 9 7PX -0.02871 0.00000 0.00000 -0.15104 0.00000 + 10 7PY 0.00000 -0.02871 0.00000 0.00000 -0.15104 + 11 7PZ 0.00000 0.00000 -0.10320 0.00000 0.00000 + 12 8PX -0.48014 0.00000 0.00000 -1.34042 0.00000 + 13 8PY 0.00000 -0.48014 0.00000 0.00000 -1.34042 + 14 8PZ 0.00000 0.00000 -0.87058 0.00000 0.00000 + 15 9PX 2.48925 0.00000 0.00000 -2.80041 0.00000 + 16 9PY 0.00000 2.48925 0.00000 0.00000 -2.80041 + 17 9PZ 0.00000 0.00000 1.32407 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.05594 0.00000 0.00000 + 19 10D+1 0.04901 0.00000 0.00000 0.01384 0.00000 + 20 10D-1 0.00000 0.04901 0.00000 0.00000 0.01384 + 21 10D+2 0.00000 0.06852 0.00000 0.00000 0.01499 + 22 10D-2 0.06852 0.00000 0.00000 0.01499 0.00000 + 23 11D 0 0.00000 0.00000 -0.11523 0.00000 0.00000 + 24 11D+1 0.03365 0.00000 0.00000 0.23225 0.00000 + 25 11D-1 0.00000 0.03365 0.00000 0.00000 0.23225 + 26 11D+2 0.00000 -0.02498 0.00000 0.00000 0.27570 + 27 11D-2 -0.02498 0.00000 0.00000 0.27570 0.00000 + 28 2 H 1S 0.00000 -0.06538 0.04104 0.00000 -0.01639 + 29 2S 0.00000 0.19325 -0.50725 0.00000 0.89140 + 30 3S 0.00000 -2.32499 0.13336 0.00000 5.85679 + 31 4PX 0.00297 0.00000 0.00000 -0.00516 0.00000 + 32 4PY 0.00000 0.00134 -0.00471 0.00000 0.01180 + 33 4PZ 0.00000 0.00138 0.00201 0.00000 -0.00470 + 34 5PX 0.05503 0.00000 0.00000 0.04577 0.00000 + 35 5PY 0.00000 -0.12151 0.24188 0.00000 -0.31622 + 36 5PZ 0.00000 0.03546 -0.04668 0.00000 0.09106 + 37 3 H 1S -0.05662 0.03269 0.04104 -0.01419 0.00819 + 38 2S 0.16736 -0.09663 -0.50725 0.77198 -0.44570 + 39 3S -2.01350 1.16249 0.13336 5.07213 -2.92840 + 40 4PX 0.00175 0.00071 -0.00408 0.00756 -0.00735 + 41 4PY 0.00071 0.00256 0.00236 -0.00735 -0.00092 + 42 4PZ 0.00119 -0.00069 0.00201 -0.00407 0.00235 + 43 5PX -0.07738 0.07645 0.20948 -0.22572 0.15674 + 44 5PY 0.07645 0.01090 -0.12094 0.15674 -0.04473 + 45 5PZ 0.03071 -0.01773 -0.04668 0.07886 -0.04553 + 46 4 H 1S 0.05662 0.03269 0.04104 0.01419 0.00819 + 47 2S -0.16736 -0.09663 -0.50725 -0.77198 -0.44570 + 48 3S 2.01350 1.16249 0.13336 -5.07213 -2.92840 + 49 4PX 0.00175 -0.00071 0.00408 0.00756 0.00735 + 50 4PY -0.00071 0.00256 0.00236 0.00735 -0.00092 + 51 4PZ -0.00119 -0.00069 0.00201 0.00407 0.00235 + 52 5PX -0.07738 -0.07645 -0.20948 -0.22572 -0.15674 + 53 5PY -0.07645 0.01090 -0.12094 -0.15674 -0.04473 + 54 5PZ -0.03071 -0.01773 -0.04668 -0.07886 -0.04553 + 16 17 18 19 20 + (A1)--V (A1)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.14816 0.18228 0.18306 0.18306 0.19939 + 1 1 Si 1S -0.01007 -0.02592 0.00000 0.00000 0.00000 + 2 2S 0.14520 0.14678 0.00000 0.00000 0.00000 + 3 3S 0.13416 -0.13821 0.00000 0.00000 0.00000 + 4 4S -3.37852 -0.36204 0.00000 0.00000 0.00000 + 5 5S 9.32780 4.84367 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 -0.08425 0.00000 -0.01418 + 7 6PY 0.00000 0.00000 0.00000 -0.08425 0.00000 + 8 6PZ 0.02253 -0.04939 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.15869 0.00000 0.01693 + 10 7PY 0.00000 0.00000 0.00000 0.15869 0.00000 + 11 7PZ -0.00813 0.07446 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.22206 0.00000 -0.53615 + 13 8PY 0.00000 0.00000 0.00000 0.22206 0.00000 + 14 8PZ -0.02835 0.16856 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 -2.41046 0.00000 -0.25954 + 16 9PY 0.00000 0.00000 0.00000 -2.41046 0.00000 + 17 9PZ -0.88156 -0.68330 0.00000 0.00000 0.00000 + 18 10D 0 0.07345 -0.08842 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.05563 0.00000 0.08021 + 20 10D-1 0.00000 0.00000 0.00000 0.05563 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.10665 0.00000 + 22 10D-2 0.00000 0.00000 0.10665 0.00000 -0.02246 + 23 11D 0 0.26835 -0.74379 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.36674 0.00000 1.10744 + 25 11D-1 0.00000 0.00000 0.00000 0.36674 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.87190 0.00000 + 27 11D-2 0.00000 0.00000 0.87190 0.00000 -0.59186 + 28 2 H 1S -0.02741 0.11276 0.00000 -0.16380 0.00000 + 29 2S 0.27819 -0.16685 0.00000 0.19256 0.00000 + 30 3S -2.59258 -1.51933 0.00000 3.73276 0.00000 + 31 4PX 0.00000 0.00000 0.01797 0.00000 -0.01911 + 32 4PY 0.00677 0.00334 0.00000 0.00775 0.00000 + 33 4PZ -0.00716 0.01034 0.00000 0.00020 0.00000 + 34 5PX 0.00000 0.00000 -0.03107 0.00000 0.27773 + 35 5PY -0.20771 0.19297 0.00000 -0.12488 0.00000 + 36 5PZ 0.06601 -0.07849 0.00000 0.08206 0.00000 + 37 3 H 1S -0.02741 0.11276 -0.14185 0.08190 -0.02419 + 38 2S 0.27819 -0.16685 0.16677 -0.09628 0.34802 + 39 3S -2.59258 -1.51933 3.23266 -1.86638 0.39800 + 40 4PX 0.00586 0.00289 0.01031 0.00443 -0.00109 + 41 4PY -0.00338 -0.00167 0.00443 0.01542 -0.01041 + 42 4PZ -0.00716 0.01034 0.00017 -0.00010 0.01636 + 43 5PX -0.17988 0.16711 -0.10143 0.04062 -0.05198 + 44 5PY 0.10385 -0.09648 0.04062 -0.05452 0.19035 + 45 5PZ 0.06601 -0.07849 0.07107 -0.04103 -0.09597 + 46 4 H 1S -0.02741 0.11276 0.14185 0.08190 0.02419 + 47 2S 0.27819 -0.16685 -0.16677 -0.09628 -0.34802 + 48 3S -2.59258 -1.51933 -3.23266 -1.86638 -0.39800 + 49 4PX -0.00586 -0.00289 0.01031 -0.00443 -0.00109 + 50 4PY -0.00338 -0.00167 -0.00443 0.01542 0.01041 + 51 4PZ -0.00716 0.01034 -0.00017 -0.00010 -0.01636 + 52 5PX 0.17988 -0.16711 -0.10143 -0.04062 -0.05198 + 53 5PY 0.10385 -0.09648 -0.04062 -0.05452 -0.19035 + 54 5PZ 0.06601 -0.07849 -0.07107 -0.04103 0.09597 + 21 22 23 24 25 + (E)--V (A1)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.19939 0.32183 0.36051 0.36051 0.38112 + 1 1 Si 1S 0.00000 0.02018 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.16025 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.02635 0.00000 0.00000 0.00000 + 4 4S 0.00000 2.60444 0.00000 0.00000 0.00000 + 5 5S 0.00000 4.61046 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.08478 0.00000 0.11207 + 7 6PY -0.01418 0.00000 0.00000 0.08478 0.00000 + 8 6PZ 0.00000 0.03675 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 -0.12568 0.00000 -0.25511 + 10 7PY 0.01693 0.00000 0.00000 -0.12568 0.00000 + 11 7PZ 0.00000 -0.08367 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 6.79943 0.00000 -2.26814 + 13 8PY -0.53615 0.00000 0.00000 6.79943 0.00000 + 14 8PZ 0.00000 -1.11328 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.88835 0.00000 -0.83062 + 16 9PY -0.25954 0.00000 0.00000 0.88835 0.00000 + 17 9PZ 0.00000 -0.39148 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.01883 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 -0.08771 0.00000 -0.03581 + 20 10D-1 0.08021 0.00000 0.00000 -0.08771 0.00000 + 21 10D+2 -0.02246 0.00000 0.00000 -0.12512 0.00000 + 22 10D-2 0.00000 0.00000 -0.12512 0.00000 -0.04947 + 23 11D 0 0.00000 -1.34610 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 -1.42030 0.00000 1.12926 + 25 11D-1 1.10744 0.00000 0.00000 -1.42030 0.00000 + 26 11D+2 -0.59186 0.00000 0.00000 -1.98413 0.00000 + 27 11D-2 0.00000 0.00000 -1.98413 0.00000 2.27978 + 28 2 H 1S -0.02793 -0.10069 0.00000 -0.08220 0.00000 + 29 2S 0.40186 -2.07663 0.00000 -6.37091 0.00000 + 30 3S 0.45957 -1.07165 0.00000 -2.88599 0.00000 + 31 4PX 0.00000 0.00000 0.00226 0.00000 0.00565 + 32 4PY 0.00492 0.00658 0.00000 0.01581 0.00000 + 33 4PZ 0.01889 0.00178 0.00000 -0.00524 0.00000 + 34 5PX 0.00000 0.00000 -0.19061 0.00000 -0.51533 + 35 5PY -0.16188 -0.01376 0.00000 1.70083 0.00000 + 36 5PZ -0.11081 -0.11634 0.00000 -0.53748 0.00000 + 37 3 H 1S 0.01397 -0.10069 -0.07119 0.04110 0.02195 + 38 2S -0.20093 -2.07663 -5.51737 3.18545 2.93718 + 39 3S -0.22979 -1.07165 -2.49934 1.44300 0.73369 + 40 4PX -0.01041 0.00570 0.01242 -0.00586 -0.00828 + 41 4PY -0.01310 -0.00329 -0.00586 0.00565 0.00804 + 42 4PZ -0.00945 0.00178 -0.00454 0.00262 0.00374 + 43 5PX 0.19035 -0.01192 1.22797 -0.81902 0.18061 + 44 5PY 0.16782 0.00688 -0.81902 0.28225 -0.40180 + 45 5PZ 0.05541 -0.11634 -0.46547 0.26874 -0.17207 + 46 4 H 1S 0.01397 -0.10069 0.07119 0.04110 -0.02195 + 47 2S -0.20093 -2.07663 5.51737 3.18545 -2.93718 + 48 3S -0.22979 -1.07165 2.49934 1.44300 -0.73369 + 49 4PX 0.01041 -0.00570 0.01242 0.00586 -0.00828 + 50 4PY -0.01310 -0.00329 0.00586 0.00565 -0.00804 + 51 4PZ -0.00945 0.00178 0.00454 0.00262 -0.00374 + 52 5PX -0.19035 0.01192 1.22797 0.81902 0.18061 + 53 5PY 0.16782 0.00688 0.81902 0.28225 0.40180 + 54 5PZ 0.05541 -0.11634 0.46547 0.26874 0.17207 + 26 27 28 29 30 + (E)--V (A1)--V (A2)--V (E)--V (E)--V + Eigenvalues -- 0.38112 0.39065 0.43942 0.45413 0.45413 + 1 1 Si 1S 0.00000 -0.00877 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.16312 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.47471 0.00000 0.00000 0.00000 + 4 4S 0.00000 13.50803 0.00000 0.00000 0.00000 + 5 5S 0.00000 -2.60790 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 -0.01726 0.00000 + 7 6PY 0.11207 0.00000 0.00000 0.00000 0.01726 + 8 6PZ 0.00000 -0.11726 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.04458 0.00000 + 10 7PY -0.25511 0.00000 0.00000 0.00000 -0.04458 + 11 7PZ 0.00000 0.31634 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 1.38296 0.00000 + 13 8PY -2.26814 0.00000 0.00000 0.00000 -1.38296 + 14 8PZ 0.00000 -3.57609 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.02452 0.00000 + 16 9PY -0.83062 0.00000 0.00000 0.00000 0.02452 + 17 9PZ 0.00000 0.83432 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 -0.01856 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 -0.07543 0.00000 + 20 10D-1 -0.03581 0.00000 0.00000 0.00000 0.07543 + 21 10D+2 -0.04947 0.00000 0.00000 0.00000 -0.03606 + 22 10D-2 0.00000 0.00000 0.00000 0.03606 0.00000 + 23 11D 0 0.00000 -0.71426 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.85136 0.00000 + 25 11D-1 1.12926 0.00000 0.00000 0.00000 -0.85136 + 26 11D+2 2.27978 0.00000 0.00000 0.00000 0.79364 + 27 11D-2 0.00000 0.00000 0.00000 -0.79364 0.00000 + 28 2 H 1S 0.02535 -0.07390 0.00000 0.00000 -0.00282 + 29 2S 3.39156 -4.43375 0.00000 0.00000 1.05694 + 30 3S 0.84720 0.44525 0.00000 0.00000 -0.05602 + 31 4PX 0.00000 0.00000 -0.01836 0.00515 0.00000 + 32 4PY -0.01292 -0.00778 0.00000 0.00000 -0.01369 + 33 4PZ 0.00432 0.00217 0.00000 0.00000 -0.02625 + 34 5PX 0.00000 0.00000 0.87917 -0.04665 0.00000 + 35 5PY 0.41259 1.83181 0.00000 0.00000 0.45430 + 36 5PZ -0.19869 -0.47686 0.00000 0.00000 1.44153 + 37 3 H 1S -0.01268 -0.07390 0.00000 0.00245 0.00141 + 38 2S -1.69578 -4.43375 0.00000 -0.91534 -0.52847 + 39 3S -0.42360 0.44525 0.00000 0.04852 0.02801 + 40 4PX 0.00804 -0.00674 0.00918 0.01155 0.00370 + 41 4PY 0.00101 0.00389 0.01590 -0.00370 -0.00728 + 42 4PZ -0.00216 0.00217 0.00000 0.02274 0.01313 + 43 5PX -0.40180 1.58640 -0.43958 -0.35239 -0.17652 + 44 5PY -0.28335 -0.91591 -0.76138 0.17652 0.14856 + 45 5PZ 0.09934 -0.47686 0.00000 -1.24840 -0.72076 + 46 4 H 1S -0.01268 -0.07390 0.00000 -0.00245 0.00141 + 47 2S -1.69578 -4.43375 0.00000 0.91534 -0.52847 + 48 3S -0.42360 0.44525 0.00000 -0.04852 0.02801 + 49 4PX -0.00804 0.00674 0.00918 0.01155 -0.00370 + 50 4PY 0.00101 0.00389 -0.01590 0.00370 -0.00728 + 51 4PZ -0.00216 0.00217 0.00000 -0.02274 0.01313 + 52 5PX 0.40180 -1.58640 -0.43958 -0.35239 0.17652 + 53 5PY -0.28335 -0.91591 0.76138 -0.17652 0.14856 + 54 5PZ 0.09934 -0.47686 0.00000 1.24840 -0.72076 + 31 32 33 34 35 + (A1)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 0.49113 0.53047 0.53047 0.61563 0.64924 + 1 1 Si 1S -0.00828 0.00000 0.00000 -0.02363 0.00000 + 2 2S 0.01315 0.00000 0.00000 -0.16135 0.00000 + 3 3S -0.12774 0.00000 0.00000 -0.76358 0.00000 + 4 4S -1.58849 0.00000 0.00000 5.66840 0.00000 + 5 5S -0.61977 0.00000 0.00000 -2.89761 0.00000 + 6 6PX 0.00000 -0.01776 0.00000 0.00000 0.18066 + 7 6PY 0.00000 0.00000 -0.01776 0.00000 0.00000 + 8 6PZ 0.06214 0.00000 0.00000 0.22065 0.00000 + 9 7PX 0.00000 0.03409 0.00000 0.00000 -0.84669 + 10 7PY 0.00000 0.00000 0.03409 0.00000 0.00000 + 11 7PZ -0.28150 0.00000 0.00000 -1.06617 0.00000 + 12 8PX 0.00000 4.45332 0.00000 0.00000 2.00843 + 13 8PY 0.00000 0.00000 4.45332 0.00000 0.00000 + 14 8PZ 3.21716 0.00000 0.00000 -0.89725 0.00000 + 15 9PX 0.00000 -0.24964 0.00000 0.00000 -1.07388 + 16 9PY 0.00000 0.00000 -0.24964 0.00000 0.00000 + 17 9PZ -0.20003 0.00000 0.00000 0.06545 0.00000 + 18 10D 0 0.17843 0.00000 0.00000 0.52557 0.00000 + 19 10D+1 0.00000 0.23369 0.00000 0.00000 -0.60363 + 20 10D-1 0.00000 0.00000 0.23369 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.24250 0.00000 0.00000 + 22 10D-2 0.00000 -0.24250 0.00000 0.00000 -0.69757 + 23 11D 0 -1.07131 0.00000 0.00000 0.01359 0.00000 + 24 11D+1 0.00000 -1.76226 0.00000 0.00000 0.00219 + 25 11D-1 0.00000 0.00000 -1.76226 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.96485 0.00000 0.00000 + 27 11D-2 0.00000 0.96485 0.00000 0.00000 -0.29272 + 28 2 H 1S -0.04133 0.00000 0.01660 -0.15561 0.00000 + 29 2S 0.92174 0.00000 -2.96002 -1.30054 0.00000 + 30 3S 0.10111 0.00000 0.30380 0.62025 0.00000 + 31 4PX 0.00000 0.03474 0.00000 0.00000 -0.02004 + 32 4PY 0.00271 0.00000 0.01298 -0.02643 0.00000 + 33 4PZ 0.02312 0.00000 -0.00320 -0.02512 0.00000 + 34 5PX 0.00000 -2.11339 0.00000 0.00000 0.16975 + 35 5PY -0.58129 0.00000 0.29342 0.80598 0.00000 + 36 5PZ -1.22021 0.00000 0.40299 0.38472 0.00000 + 37 3 H 1S -0.04133 0.01438 -0.00830 -0.15561 0.17026 + 38 2S 0.92174 -2.56345 1.48001 -1.30054 -1.64123 + 39 3S 0.10111 0.26310 -0.15190 0.62025 1.46306 + 40 4PX 0.00235 0.01842 0.00942 -0.02289 0.05749 + 41 4PY -0.00136 0.00942 0.02930 0.01321 -0.04476 + 42 4PZ 0.02312 -0.00277 0.00160 -0.02512 -0.03296 + 43 5PX -0.50341 -0.30828 -1.04218 0.69800 -0.15252 + 44 5PY 0.29064 -1.04218 -1.51169 -0.40299 0.18606 + 45 5PZ -1.22021 0.34900 -0.20150 0.38472 0.11129 + 46 4 H 1S -0.04133 -0.01438 -0.00830 -0.15561 -0.17026 + 47 2S 0.92174 2.56345 1.48001 -1.30054 1.64123 + 48 3S 0.10111 -0.26310 -0.15190 0.62025 -1.46306 + 49 4PX -0.00235 0.01842 -0.00942 0.02289 0.05749 + 50 4PY -0.00136 -0.00942 0.02930 0.01321 0.04476 + 51 4PZ 0.02312 0.00277 0.00160 -0.02512 0.03296 + 52 5PX 0.50341 -0.30828 1.04218 -0.69800 -0.15252 + 53 5PY 0.29064 1.04218 -1.51169 -0.40299 -0.18606 + 54 5PZ -1.22021 -0.34900 -0.20150 0.38472 -0.11129 + 36 37 38 39 40 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.64924 0.71461 0.77170 0.77170 0.87649 + 1 1 Si 1S 0.00000 -0.10297 0.00000 0.00000 0.01919 + 2 2S 0.00000 -0.43204 0.00000 0.00000 -0.10698 + 3 3S 0.00000 -2.76747 0.00000 0.00000 0.15605 + 4 4S 0.00000 6.06108 0.00000 0.00000 13.54511 + 5 5S 0.00000 -5.76567 0.00000 0.00000 -3.20252 + 6 6PX 0.00000 0.00000 -0.00806 0.00000 0.00000 + 7 6PY 0.18066 0.00000 0.00000 -0.00806 0.00000 + 8 6PZ 0.00000 -0.02584 0.00000 0.00000 0.16346 + 9 7PX 0.00000 0.00000 -0.02322 0.00000 0.00000 + 10 7PY -0.84669 0.00000 0.00000 -0.02322 0.00000 + 11 7PZ 0.00000 0.11191 0.00000 0.00000 -1.03880 + 12 8PX 0.00000 0.00000 1.80433 0.00000 0.00000 + 13 8PY 2.00843 0.00000 0.00000 1.80433 0.00000 + 14 8PZ 0.00000 -0.52178 0.00000 0.00000 -1.84942 + 15 9PX 0.00000 0.00000 -0.05166 0.00000 0.00000 + 16 9PY -1.07388 0.00000 0.00000 -0.05166 0.00000 + 17 9PZ 0.00000 0.56516 0.00000 0.00000 0.42066 + 18 10D 0 0.00000 -0.38574 0.00000 0.00000 -1.28883 + 19 10D+1 0.00000 0.00000 -0.94027 0.00000 0.00000 + 20 10D-1 -0.60363 0.00000 0.00000 -0.94027 0.00000 + 21 10D+2 -0.69757 0.00000 0.00000 0.79475 0.00000 + 22 10D-2 0.00000 0.00000 0.79475 0.00000 0.00000 + 23 11D 0 0.00000 -0.00136 0.00000 0.00000 -0.09957 + 24 11D+1 0.00000 0.00000 -0.63670 0.00000 0.00000 + 25 11D-1 0.00219 0.00000 0.00000 -0.63670 0.00000 + 26 11D+2 -0.29272 0.00000 0.00000 0.69606 0.00000 + 27 11D-2 0.00000 0.00000 0.69606 0.00000 0.00000 + 28 2 H 1S 0.19660 0.06449 0.00000 -0.07132 -0.22945 + 29 2S -1.89513 -0.99449 0.00000 -0.60735 -4.50953 + 30 3S 1.68939 1.53390 0.00000 0.01175 0.64834 + 31 4PX 0.00000 0.00000 0.03928 0.00000 0.00000 + 32 4PY 0.08333 0.04781 0.00000 -0.02325 -0.01329 + 33 4PZ -0.03805 -0.01058 0.00000 -0.02847 0.01252 + 34 5PX 0.00000 0.00000 -1.49889 0.00000 0.00000 + 35 5PY -0.25994 -0.09493 0.00000 0.18965 1.95272 + 36 5PZ 0.12851 0.00749 0.00000 0.76581 -0.67824 + 37 3 H 1S -0.09830 0.06449 -0.06177 0.03566 -0.22945 + 38 2S 0.94756 -0.99449 -0.52598 0.30368 -4.50953 + 39 3S -0.84470 1.53390 0.01017 -0.00587 0.64834 + 40 4PX -0.04476 0.04141 -0.00762 0.02708 -0.01151 + 41 4PY 0.00580 -0.02391 0.02708 0.02365 0.00665 + 42 4PZ 0.01903 -0.01058 -0.02466 0.01424 0.01252 + 43 5PX 0.18606 -0.08221 -0.23248 -0.73116 1.69110 + 44 5PY 0.06233 0.04747 -0.73116 -1.07676 -0.97636 + 45 5PZ -0.06425 0.00749 0.66321 -0.38291 -0.67824 + 46 4 H 1S -0.09830 0.06449 0.06177 0.03566 -0.22945 + 47 2S 0.94756 -0.99449 0.52598 0.30368 -4.50953 + 48 3S -0.84470 1.53390 -0.01017 -0.00587 0.64834 + 49 4PX 0.04476 -0.04141 -0.00762 -0.02708 0.01151 + 50 4PY 0.00580 -0.02391 -0.02708 0.02365 0.00665 + 51 4PZ 0.01903 -0.01058 0.02466 0.01424 0.01252 + 52 5PX -0.18606 0.08221 -0.23248 0.73116 -1.69110 + 53 5PY 0.06233 0.04747 0.73116 -1.07676 -0.97636 + 54 5PZ -0.06425 0.00749 -0.66321 -0.38291 -0.67824 + 41 42 43 44 45 + (E)--V (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 0.97487 0.97487 1.10103 1.33053 1.33053 + 1 1 Si 1S 0.00000 0.00000 -0.00664 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.02340 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.13310 0.00000 0.00000 + 4 4S 0.00000 0.00000 18.88185 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.85162 0.00000 0.00000 + 6 6PX 0.25129 0.00000 0.00000 -0.02701 0.00000 + 7 6PY 0.00000 0.25129 0.00000 0.00000 -0.02701 + 8 6PZ 0.00000 0.00000 0.06610 0.00000 0.00000 + 9 7PX -1.76246 0.00000 0.00000 -0.33015 0.00000 + 10 7PY 0.00000 -1.76246 0.00000 0.00000 -0.33015 + 11 7PZ 0.00000 0.00000 -0.70377 0.00000 0.00000 + 12 8PX -5.83072 0.00000 0.00000 -6.22844 0.00000 + 13 8PY 0.00000 -5.83072 0.00000 0.00000 -6.22844 + 14 8PZ 0.00000 0.00000 -4.07173 0.00000 0.00000 + 15 9PX -0.17379 0.00000 0.00000 -0.30888 0.00000 + 16 9PY 0.00000 -0.17379 0.00000 0.00000 -0.30888 + 17 9PZ 0.00000 0.00000 0.12218 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.17147 0.00000 0.00000 + 19 10D+1 0.75880 0.00000 0.00000 -0.12128 0.00000 + 20 10D-1 0.00000 0.75880 0.00000 0.00000 -0.12128 + 21 10D+2 0.00000 0.94033 0.00000 0.00000 -0.38933 + 22 10D-2 0.94033 0.00000 0.00000 -0.38933 0.00000 + 23 11D 0 0.00000 0.00000 -1.18602 0.00000 0.00000 + 24 11D+1 0.86020 0.00000 0.00000 1.41653 0.00000 + 25 11D-1 0.00000 0.86020 0.00000 0.00000 1.41653 + 26 11D+2 0.00000 0.85819 0.00000 0.00000 1.47216 + 27 11D-2 0.85819 0.00000 0.00000 1.47216 0.00000 + 28 2 H 1S 0.00000 -0.06568 0.96225 0.00000 -1.52562 + 29 2S 0.00000 7.56186 -8.15740 0.00000 7.95702 + 30 3S 0.00000 1.08485 -0.25173 0.00000 0.73827 + 31 4PX 0.00026 0.00000 0.00000 -0.05227 0.00000 + 32 4PY 0.00000 0.05189 -0.00789 0.00000 -0.11498 + 33 4PZ 0.00000 -0.01192 -0.00938 0.00000 0.00910 + 34 5PX 0.35429 0.00000 0.00000 0.54961 0.00000 + 35 5PY 0.00000 -2.81913 2.54228 0.00000 -1.68678 + 36 5PZ 0.00000 0.79833 -0.61964 0.00000 0.44554 + 37 3 H 1S -0.05688 0.03284 0.96225 -1.32122 0.76281 + 38 2S 6.54877 -3.78093 -8.15740 6.89098 -3.97851 + 39 3S 0.93951 -0.54243 -0.25173 0.63936 -0.36914 + 40 4PX 0.03898 -0.02236 -0.00683 -0.09930 0.02716 + 41 4PY -0.02236 0.01316 0.00394 0.02716 -0.06794 + 42 4PZ -0.01033 0.00596 -0.00938 0.00788 -0.00455 + 43 5PX -2.02578 1.37413 2.20168 -1.12768 0.96838 + 44 5PY 1.37413 -0.43906 -1.27114 0.96838 -0.00949 + 45 5PZ 0.69138 -0.39917 -0.61964 0.38585 -0.22277 + 46 4 H 1S 0.05688 0.03284 0.96225 1.32122 0.76281 + 47 2S -6.54877 -3.78093 -8.15740 -6.89098 -3.97851 + 48 3S -0.93951 -0.54243 -0.25173 -0.63936 -0.36914 + 49 4PX 0.03898 0.02236 0.00683 -0.09930 -0.02716 + 50 4PY 0.02236 0.01316 0.00394 -0.02716 -0.06794 + 51 4PZ 0.01033 0.00596 -0.00938 -0.00788 -0.00455 + 52 5PX -2.02578 -1.37413 -2.20168 -1.12768 -0.96838 + 53 5PY -1.37413 -0.43906 -1.27114 -0.96838 -0.00949 + 54 5PZ -0.69138 -0.39917 -0.61964 -0.38585 -0.22277 + 46 47 48 49 50 + (A2)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 1.78490 1.87133 1.87133 1.95721 2.07949 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00446 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.02423 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.04859 0.00000 + 4 4S 0.00000 0.00000 0.00000 1.21673 0.00000 + 5 5S 0.00000 0.00000 0.00000 -0.32600 0.00000 + 6 6PX 0.00000 0.01707 0.00000 0.00000 0.02578 + 7 6PY 0.00000 0.00000 0.01707 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.03680 0.00000 + 9 7PX 0.00000 -0.04965 0.00000 0.00000 -0.08431 + 10 7PY 0.00000 0.00000 -0.04965 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.07317 0.00000 + 12 8PX 0.00000 0.38442 0.00000 0.00000 0.98408 + 13 8PY 0.00000 0.00000 0.38442 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 -1.03407 0.00000 + 15 9PX 0.00000 -0.04406 0.00000 0.00000 -0.02494 + 16 9PY 0.00000 0.00000 -0.04406 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.02398 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 -0.32932 0.00000 + 19 10D+1 0.00000 -0.25211 0.00000 0.00000 0.18007 + 20 10D-1 0.00000 0.00000 -0.25211 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.13202 0.00000 0.00000 + 22 10D-2 0.00000 -0.13202 0.00000 0.00000 -0.33626 + 23 11D 0 0.00000 0.00000 0.00000 0.40421 0.00000 + 24 11D+1 0.00000 0.28226 0.00000 0.00000 -0.56296 + 25 11D-1 0.00000 0.00000 0.28226 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.16508 0.00000 0.00000 + 27 11D-2 0.00000 0.16508 0.00000 0.00000 0.63669 + 28 2 H 1S 0.00000 0.00000 -0.13393 -0.03853 0.00000 + 29 2S 0.00000 0.00000 0.09242 -0.43509 0.00000 + 30 3S 0.00000 0.00000 0.07192 0.08460 0.00000 + 31 4PX 0.66950 0.46076 0.00000 0.00000 0.90819 + 32 4PY 0.00000 0.00000 0.26887 -0.13528 0.00000 + 33 4PZ 0.00000 0.00000 0.80994 -0.69045 0.00000 + 34 5PX -0.48138 -0.39119 0.00000 0.00000 -0.93913 + 35 5PY 0.00000 0.00000 -0.19504 0.32687 0.00000 + 36 5PZ 0.00000 0.00000 -0.58727 0.54215 0.00000 + 37 3 H 1S 0.00000 -0.11599 0.06697 -0.03853 -0.04054 + 38 2S 0.00000 0.08004 -0.04621 -0.43509 -0.35125 + 39 3S 0.00000 0.06229 -0.03596 0.08460 -0.00526 + 40 4PX -0.33475 0.31684 0.08309 -0.11716 0.07294 + 41 4PY -0.57981 0.08309 0.41279 0.06764 0.48223 + 42 4PZ 0.00000 0.70143 -0.40497 -0.69045 -0.39429 + 43 5PX 0.24069 -0.24408 -0.08493 0.28308 -0.04541 + 44 5PY 0.41689 -0.08493 -0.34215 -0.16343 -0.51599 + 45 5PZ 0.00000 -0.50859 0.29363 0.54215 0.35951 + 46 4 H 1S 0.00000 0.11599 0.06697 -0.03853 0.04054 + 47 2S 0.00000 -0.08004 -0.04621 -0.43509 0.35125 + 48 3S 0.00000 -0.06229 -0.03596 0.08460 0.00526 + 49 4PX -0.33475 0.31684 -0.08309 0.11716 0.07294 + 50 4PY 0.57981 -0.08309 0.41279 0.06764 -0.48223 + 51 4PZ 0.00000 -0.70143 -0.40497 -0.69045 0.39429 + 52 5PX 0.24069 -0.24408 0.08493 -0.28308 -0.04541 + 53 5PY -0.41689 0.08493 -0.34215 -0.16343 0.51599 + 54 5PZ 0.00000 0.50859 0.29363 0.54215 -0.35951 + 51 52 53 54 + (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 2.07949 2.11879 2.29110 2.29110 + 1 1 Si 1S 0.00000 0.04240 0.00000 0.00000 + 2 2S 0.00000 -0.05303 0.00000 0.00000 + 3 3S 0.00000 0.79731 0.00000 0.00000 + 4 4S 0.00000 1.34658 0.00000 0.00000 + 5 5S 0.00000 0.29356 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.20043 0.00000 + 7 6PY 0.02578 0.00000 0.00000 0.20043 + 8 6PZ 0.00000 0.07129 0.00000 0.00000 + 9 7PX 0.00000 0.00000 -1.29326 0.00000 + 10 7PY -0.08431 0.00000 0.00000 -1.29326 + 11 7PZ 0.00000 -0.46774 0.00000 0.00000 + 12 8PX 0.00000 0.00000 -1.24934 0.00000 + 13 8PY 0.98408 0.00000 0.00000 -1.24934 + 14 8PZ 0.00000 -0.21721 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.39909 0.00000 + 16 9PY -0.02494 0.00000 0.00000 0.39909 + 17 9PZ 0.00000 -0.04430 0.00000 0.00000 + 18 10D 0 0.00000 -0.35148 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.62130 0.00000 + 20 10D-1 0.18007 0.00000 0.00000 0.62130 + 21 10D+2 -0.33626 0.00000 0.00000 0.95395 + 22 10D-2 0.00000 0.00000 0.95395 0.00000 + 23 11D 0 0.00000 -0.08725 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.15277 0.00000 + 25 11D-1 -0.56296 0.00000 0.00000 0.15277 + 26 11D+2 0.63669 0.00000 0.00000 -0.10692 + 27 11D-2 0.00000 0.00000 -0.10692 0.00000 + 28 2 H 1S -0.04681 -0.09082 0.00000 0.58551 + 29 2S -0.40559 -0.88258 0.00000 1.62880 + 30 3S -0.00607 -0.00818 0.00000 -0.70831 + 31 4PX 0.00000 0.00000 -0.09346 0.00000 + 32 4PY -0.20548 0.73679 0.00000 -1.14458 + 33 4PZ -0.45528 -0.16679 0.00000 0.39222 + 34 5PX 0.00000 0.00000 0.24792 0.00000 + 35 5PY 0.25250 0.04215 0.00000 -0.21546 + 36 5PZ 0.41513 -0.05962 0.00000 0.00950 + 37 3 H 1S 0.02340 -0.09082 0.50707 -0.29276 + 38 2S 0.20280 -0.88258 1.41058 -0.81440 + 39 3S 0.00303 -0.00818 -0.61342 0.35416 + 40 4PX 0.48223 0.63808 -0.88180 0.45515 + 41 4PY 0.62978 -0.36840 0.45515 -0.35624 + 42 4PZ 0.22764 -0.16679 0.33967 -0.19611 + 43 5PX -0.51599 0.03650 -0.09961 0.20065 + 44 5PY -0.64122 -0.02107 0.20065 0.13207 + 45 5PZ -0.20756 -0.05962 0.00823 -0.00475 + 46 4 H 1S 0.02340 -0.09082 -0.50707 -0.29276 + 47 2S 0.20280 -0.88258 -1.41058 -0.81440 + 48 3S 0.00303 -0.00818 0.61342 0.35416 + 49 4PX -0.48223 -0.63808 -0.88180 -0.45515 + 50 4PY 0.62978 -0.36840 -0.45515 -0.35624 + 51 4PZ 0.22764 -0.16679 -0.33967 -0.19611 + 52 5PX 0.51599 -0.03650 -0.09961 -0.20065 + 53 5PY -0.64122 -0.02107 -0.20065 0.13207 + 54 5PZ -0.20756 -0.05962 -0.00823 -0.00475 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07529 + 2 2S -0.29111 1.12709 + 3 3S 0.01796 -0.07165 0.20278 + 4 4S 0.02933 -0.12133 0.19746 0.28722 + 5 5S -0.00808 0.03503 -0.02109 -0.02006 0.00294 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00282 0.01206 -0.02381 -0.10647 0.00573 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00795 -0.03342 0.06605 0.20247 -0.00421 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00943 -0.03931 0.07558 0.19725 -0.00566 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00119 -0.00505 0.00610 0.01172 -0.00059 + 18 10D 0 0.00083 -0.00368 0.00671 0.03062 -0.00024 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00110 -0.00456 0.00836 0.01907 -0.00068 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00876 -0.03550 0.06288 0.01073 -0.00792 + 29 2S 0.00124 -0.00496 0.00313 -0.04060 -0.00127 + 30 3S 0.00210 -0.00909 0.00577 0.00562 -0.00079 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00094 0.00398 -0.00677 -0.00336 0.00081 + 33 4PZ 0.00051 -0.00216 0.00389 0.00561 -0.00039 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00001 0.00006 0.00358 0.00817 -0.00026 + 36 5PZ 0.00003 -0.00015 -0.00091 -0.00185 0.00007 + 37 3 H 1S 0.00876 -0.03550 0.06288 0.01073 -0.00792 + 38 2S 0.00124 -0.00496 0.00313 -0.04060 -0.00127 + 39 3S 0.00210 -0.00909 0.00577 0.00562 -0.00079 + 40 4PX -0.00081 0.00344 -0.00586 -0.00291 0.00070 + 41 4PY 0.00047 -0.00199 0.00339 0.00168 -0.00041 + 42 4PZ 0.00051 -0.00216 0.00389 0.00561 -0.00039 + 43 5PX 0.00001 0.00005 0.00310 0.00708 -0.00022 + 44 5PY 0.00000 -0.00003 -0.00179 -0.00409 0.00013 + 45 5PZ 0.00003 -0.00015 -0.00091 -0.00185 0.00007 + 46 4 H 1S 0.00876 -0.03550 0.06288 0.01073 -0.00792 + 47 2S 0.00124 -0.00496 0.00313 -0.04060 -0.00127 + 48 3S 0.00210 -0.00909 0.00577 0.00562 -0.00079 + 49 4PX 0.00081 -0.00344 0.00586 0.00291 -0.00070 + 50 4PY 0.00047 -0.00199 0.00339 0.00168 -0.00041 + 51 4PZ 0.00051 -0.00216 0.00389 0.00561 -0.00039 + 52 5PX -0.00001 -0.00005 -0.00310 -0.00708 0.00022 + 53 5PY 0.00000 -0.00003 -0.00179 -0.00409 0.00013 + 54 5PZ 0.00003 -0.00015 -0.00091 -0.00185 0.00007 + 6 7 8 9 10 + 6 6PX 1.01428 + 7 6PY 0.00000 1.01428 + 8 6PZ 0.00000 0.00000 1.02903 + 9 7PX -0.03369 0.00000 0.00000 0.11407 + 10 7PY 0.00000 -0.03369 0.00000 0.00000 0.11407 + 11 7PZ 0.00000 0.00000 -0.07589 0.00000 0.00000 + 12 8PX -0.02516 0.00000 0.00000 0.06272 0.00000 + 13 8PY 0.00000 -0.02516 0.00000 0.00000 0.06272 + 14 8PZ 0.00000 0.00000 -0.08658 0.00000 0.00000 + 15 9PX 0.00356 0.00000 0.00000 -0.00409 0.00000 + 16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00409 + 17 9PZ 0.00000 0.00000 -0.00409 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.01542 0.00000 0.00000 + 19 10D+1 0.00734 0.00000 0.00000 -0.01634 0.00000 + 20 10D-1 0.00000 0.00734 0.00000 0.00000 -0.01634 + 21 10D+2 0.00000 0.01160 0.00000 0.00000 -0.02568 + 22 10D-2 0.01160 0.00000 0.00000 -0.02568 0.00000 + 23 11D 0 0.00000 0.00000 -0.00700 0.00000 0.00000 + 24 11D+1 0.00041 0.00000 0.00000 -0.00374 0.00000 + 25 11D-1 0.00000 0.00041 0.00000 0.00000 -0.00374 + 26 11D+2 0.00000 0.00094 0.00000 0.00000 -0.00449 + 27 11D-2 0.00094 0.00000 0.00000 -0.00449 0.00000 + 28 2 H 1S 0.00000 -0.05650 0.02439 0.00000 0.12256 + 29 2S 0.00000 -0.03935 0.03604 0.00000 0.06261 + 30 3S 0.00000 -0.00531 -0.00135 0.00000 0.00528 + 31 4PX -0.00075 0.00000 0.00000 0.00167 0.00000 + 32 4PY 0.00000 0.00199 -0.00100 0.00000 -0.00610 + 33 4PZ 0.00000 -0.00087 -0.00168 0.00000 0.00245 + 34 5PX -0.00030 0.00000 0.00000 -0.00064 0.00000 + 35 5PY 0.00000 0.00399 -0.00684 0.00000 0.00032 + 36 5PZ 0.00000 -0.00125 0.00157 0.00000 0.00013 + 37 3 H 1S -0.04893 0.02825 0.02439 0.10614 -0.06128 + 38 2S -0.03408 0.01968 0.03604 0.05423 -0.03131 + 39 3S -0.00460 0.00266 -0.00135 0.00457 -0.00264 + 40 4PX 0.00131 -0.00119 -0.00086 -0.00416 0.00337 + 41 4PY -0.00119 -0.00006 0.00050 0.00337 -0.00027 + 42 4PZ -0.00075 0.00044 -0.00168 0.00212 -0.00123 + 43 5PX 0.00292 -0.00186 -0.00592 0.00008 -0.00041 + 44 5PY -0.00186 0.00077 0.00342 -0.00041 -0.00040 + 45 5PZ -0.00109 0.00063 0.00157 0.00012 -0.00007 + 46 4 H 1S 0.04893 0.02825 0.02439 -0.10614 -0.06128 + 47 2S 0.03408 0.01968 0.03604 -0.05423 -0.03131 + 48 3S 0.00460 0.00266 -0.00135 -0.00457 -0.00264 + 49 4PX 0.00131 0.00119 0.00086 -0.00416 -0.00337 + 50 4PY 0.00119 -0.00006 0.00050 -0.00337 -0.00027 + 51 4PZ 0.00075 0.00044 -0.00168 -0.00212 -0.00123 + 52 5PX 0.00292 0.00186 0.00592 0.00008 0.00041 + 53 5PY 0.00186 0.00077 0.00342 0.00041 -0.00040 + 54 5PZ 0.00109 0.00063 0.00157 -0.00012 -0.00007 + 11 12 13 14 15 + 11 7PZ 0.22971 + 12 8PX 0.00000 0.03453 + 13 8PY 0.00000 0.00000 0.03453 + 14 8PZ 0.20976 0.00000 0.00000 0.19312 + 15 9PX 0.00000 -0.00226 0.00000 0.00000 0.00015 + 16 9PY 0.00000 0.00000 -0.00226 0.00000 0.00000 + 17 9PZ 0.01052 0.00000 0.00000 0.00988 0.00000 + 18 10D 0 0.03836 0.00000 0.00000 0.03471 0.00000 + 19 10D+1 0.00000 -0.00900 0.00000 0.00000 0.00059 + 20 10D-1 0.00000 0.00000 -0.00900 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.01415 0.00000 0.00000 + 22 10D-2 0.00000 -0.01415 0.00000 0.00000 0.00093 + 23 11D 0 0.01910 0.00000 0.00000 0.01770 0.00000 + 24 11D+1 0.00000 -0.00205 0.00000 0.00000 0.00013 + 25 11D-1 0.00000 0.00000 -0.00205 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.00246 0.00000 0.00000 + 27 11D-2 0.00000 -0.00246 0.00000 0.00000 0.00016 + 28 2 H 1S -0.05628 0.00000 0.06752 -0.04488 0.00000 + 29 2S -0.06433 0.00000 0.03457 -0.05718 0.00000 + 30 3S 0.00141 0.00000 0.00293 0.00177 0.00000 + 31 4PX 0.00000 0.00092 0.00000 0.00000 -0.00006 + 32 4PY 0.00276 0.00000 -0.00335 0.00189 0.00000 + 33 4PZ 0.00395 0.00000 0.00135 0.00384 0.00000 + 34 5PX 0.00000 -0.00035 0.00000 0.00000 0.00002 + 35 5PY 0.00809 0.00000 0.00015 0.00756 0.00000 + 36 5PZ -0.00172 0.00000 0.00008 -0.00162 0.00000 + 37 3 H 1S -0.05628 0.05848 -0.03376 -0.04488 -0.00385 + 38 2S -0.06433 0.02994 -0.01728 -0.05718 -0.00199 + 39 3S 0.00141 0.00253 -0.00146 0.00177 -0.00017 + 40 4PX 0.00239 -0.00229 0.00185 0.00164 0.00015 + 41 4PY -0.00138 0.00185 -0.00015 -0.00095 -0.00012 + 42 4PZ 0.00395 0.00117 -0.00067 0.00384 -0.00008 + 43 5PX 0.00701 0.00002 -0.00021 0.00655 0.00000 + 44 5PY -0.00405 -0.00021 -0.00022 -0.00378 0.00001 + 45 5PZ -0.00172 0.00007 -0.00004 -0.00162 -0.00001 + 46 4 H 1S -0.05628 -0.05848 -0.03376 -0.04488 0.00385 + 47 2S -0.06433 -0.02994 -0.01728 -0.05718 0.00199 + 48 3S 0.00141 -0.00253 -0.00146 0.00177 0.00017 + 49 4PX -0.00239 -0.00229 -0.00185 -0.00164 0.00015 + 50 4PY -0.00138 -0.00185 -0.00015 -0.00095 0.00012 + 51 4PZ 0.00395 -0.00117 -0.00067 0.00384 0.00008 + 52 5PX -0.00701 0.00002 0.00021 -0.00655 0.00000 + 53 5PY -0.00405 0.00021 -0.00022 -0.00378 -0.00001 + 54 5PZ -0.00172 -0.00007 -0.00004 -0.00162 0.00001 + 16 17 18 19 20 + 16 9PY 0.00015 + 17 9PZ 0.00000 0.00054 + 18 10D 0 0.00000 0.00168 0.00651 + 19 10D+1 0.00000 0.00000 0.00000 0.00235 + 20 10D-1 0.00059 0.00000 0.00000 0.00000 0.00235 + 21 10D+2 0.00093 0.00000 0.00000 0.00000 0.00369 + 22 10D-2 0.00000 0.00000 0.00000 0.00369 0.00000 + 23 11D 0 0.00000 0.00092 0.00312 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00053 0.00000 + 25 11D-1 0.00013 0.00000 0.00000 0.00000 0.00053 + 26 11D+2 0.00016 0.00000 0.00000 0.00000 0.00064 + 27 11D-2 0.00000 0.00000 0.00000 0.00064 0.00000 + 28 2 H 1S -0.00444 -0.00122 -0.01128 0.00000 -0.01761 + 29 2S -0.00229 -0.00258 -0.01129 0.00000 -0.00902 + 30 3S -0.00020 0.00017 0.00011 0.00000 -0.00077 + 31 4PX 0.00000 0.00000 0.00000 -0.00024 0.00000 + 32 4PY 0.00022 0.00000 0.00064 0.00000 0.00087 + 33 4PZ -0.00009 0.00023 0.00059 0.00000 -0.00035 + 34 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 35 5PY 0.00000 0.00039 0.00133 0.00000 -0.00004 + 36 5PZ -0.00001 -0.00009 -0.00028 0.00000 -0.00002 + 37 3 H 1S 0.00222 -0.00122 -0.01128 -0.01525 0.00880 + 38 2S 0.00115 -0.00258 -0.01129 -0.00781 0.00451 + 39 3S 0.00010 0.00017 0.00011 -0.00066 0.00038 + 40 4PX -0.00012 0.00000 0.00055 0.00060 -0.00048 + 41 4PY 0.00001 0.00000 -0.00032 -0.00048 0.00004 + 42 4PZ 0.00004 0.00023 0.00059 -0.00030 0.00018 + 43 5PX 0.00001 0.00034 0.00116 0.00000 0.00005 + 44 5PY 0.00002 -0.00020 -0.00067 0.00005 0.00006 + 45 5PZ 0.00000 -0.00009 -0.00028 -0.00002 0.00001 + 46 4 H 1S 0.00222 -0.00122 -0.01128 0.01525 0.00880 + 47 2S 0.00115 -0.00258 -0.01129 0.00781 0.00451 + 48 3S 0.00010 0.00017 0.00011 0.00066 0.00038 + 49 4PX 0.00012 0.00000 -0.00055 0.00060 0.00048 + 50 4PY 0.00001 0.00000 -0.00032 0.00048 0.00004 + 51 4PZ 0.00004 0.00023 0.00059 0.00030 0.00018 + 52 5PX -0.00001 -0.00034 -0.00116 0.00000 -0.00005 + 53 5PY 0.00002 -0.00020 -0.00067 -0.00005 0.00006 + 54 5PZ 0.00000 -0.00009 -0.00028 0.00002 0.00001 + 21 22 23 24 25 + 21 10D+2 0.00580 + 22 10D-2 0.00000 0.00580 + 23 11D 0 0.00000 0.00000 0.00163 + 24 11D+1 0.00000 0.00084 0.00000 0.00012 + 25 11D-1 0.00084 0.00000 0.00000 0.00000 0.00012 + 26 11D+2 0.00101 0.00000 0.00000 0.00000 0.00015 + 27 11D-2 0.00000 0.00101 0.00000 0.00015 0.00000 + 28 2 H 1S -0.02768 0.00000 -0.00344 0.00000 -0.00400 + 29 2S -0.01418 0.00000 -0.00502 0.00000 -0.00204 + 30 3S -0.00120 0.00000 0.00021 0.00000 -0.00017 + 31 4PX 0.00000 -0.00038 0.00000 -0.00005 0.00000 + 32 4PY 0.00137 0.00000 0.00011 0.00000 0.00020 + 33 4PZ -0.00055 0.00000 0.00037 0.00000 -0.00008 + 34 5PX 0.00000 0.00014 0.00000 0.00002 0.00000 + 35 5PY -0.00006 0.00000 0.00069 0.00000 -0.00001 + 36 5PZ -0.00004 0.00000 -0.00015 0.00000 0.00000 + 37 3 H 1S 0.01384 -0.02397 -0.00344 -0.00346 0.00200 + 38 2S 0.00709 -0.01228 -0.00502 -0.00176 0.00102 + 39 3S 0.00060 -0.00104 0.00021 -0.00015 0.00009 + 40 4PX -0.00076 0.00094 0.00010 0.00014 -0.00011 + 41 4PY 0.00006 -0.00076 -0.00006 -0.00011 0.00001 + 42 4PZ 0.00028 -0.00048 0.00037 -0.00007 0.00004 + 43 5PX 0.00009 -0.00001 0.00060 0.00000 0.00001 + 44 5PY 0.00009 0.00009 -0.00035 0.00001 0.00001 + 45 5PZ 0.00002 -0.00003 -0.00015 0.00000 0.00000 + 46 4 H 1S 0.01384 0.02397 -0.00344 0.00346 0.00200 + 47 2S 0.00709 0.01228 -0.00502 0.00176 0.00102 + 48 3S 0.00060 0.00104 0.00021 0.00015 0.00009 + 49 4PX 0.00076 0.00094 -0.00010 0.00014 0.00011 + 50 4PY 0.00006 0.00076 -0.00006 0.00011 0.00001 + 51 4PZ 0.00028 0.00048 0.00037 0.00007 0.00004 + 52 5PX -0.00009 -0.00001 -0.00060 0.00000 -0.00001 + 53 5PY 0.00009 -0.00009 -0.00035 -0.00001 0.00001 + 54 5PZ 0.00002 0.00003 -0.00015 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00018 + 27 11D-2 0.00000 0.00018 + 28 2 H 1S -0.00481 0.00000 0.18019 + 29 2S -0.00245 0.00000 0.09297 0.05563 + 30 3S -0.00021 0.00000 0.00781 0.00324 0.00047 + 31 4PX 0.00000 -0.00007 0.00000 0.00000 0.00000 + 32 4PY 0.00024 0.00000 -0.01052 -0.00503 -0.00050 + 33 4PZ -0.00010 0.00000 0.00286 0.00057 0.00022 + 34 5PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 35 5PY -0.00001 0.00000 -0.00123 -0.00210 0.00008 + 36 5PZ 0.00000 0.00000 0.00043 0.00055 -0.00001 + 37 3 H 1S 0.00241 -0.00417 -0.01793 -0.00857 -0.00081 + 38 2S 0.00123 -0.00213 -0.00857 0.00343 -0.00122 + 39 3S 0.00010 -0.00018 -0.00081 -0.00122 0.00008 + 40 4PX -0.00013 0.00016 0.00019 0.00040 -0.00003 + 41 4PY 0.00001 -0.00013 0.00169 0.00069 0.00010 + 42 4PZ 0.00005 -0.00008 -0.00109 -0.00146 0.00005 + 43 5PX 0.00002 0.00000 -0.00170 -0.00208 0.00006 + 44 5PY 0.00002 0.00002 0.00031 0.00086 -0.00006 + 45 5PZ 0.00000 0.00000 0.00018 0.00040 -0.00003 + 46 4 H 1S 0.00241 0.00417 -0.01793 -0.00857 -0.00081 + 47 2S 0.00123 0.00213 -0.00857 0.00343 -0.00122 + 48 3S 0.00010 0.00018 -0.00081 -0.00122 0.00008 + 49 4PX 0.00013 0.00016 -0.00019 -0.00040 0.00003 + 50 4PY 0.00001 0.00013 0.00169 0.00069 0.00010 + 51 4PZ 0.00005 0.00008 -0.00109 -0.00146 0.00005 + 52 5PX -0.00002 0.00000 0.00170 0.00208 -0.00006 + 53 5PY 0.00002 -0.00002 0.00031 0.00086 -0.00006 + 54 5PZ 0.00000 0.00000 0.00018 0.00040 -0.00003 + 31 32 33 34 35 + 31 4PX 0.00002 + 32 4PY 0.00000 0.00067 + 33 4PZ 0.00000 -0.00020 0.00016 + 34 5PX -0.00001 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00003 0.00016 0.00000 0.00033 + 36 5PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00007 + 37 3 H 1S 0.00156 -0.00068 -0.00109 -0.00058 -0.00163 + 38 2S 0.00080 0.00000 -0.00146 -0.00029 -0.00224 + 39 3S 0.00007 -0.00007 0.00005 -0.00002 0.00008 + 40 4PX -0.00006 0.00012 0.00001 0.00002 0.00005 + 41 4PY 0.00005 -0.00016 0.00003 -0.00002 -0.00003 + 42 4PZ 0.00003 0.00000 0.00008 -0.00001 0.00016 + 43 5PX 0.00000 0.00006 0.00013 0.00000 0.00026 + 44 5PY -0.00001 0.00000 -0.00009 0.00000 -0.00016 + 45 5PZ 0.00000 0.00000 -0.00004 0.00000 -0.00007 + 46 4 H 1S -0.00156 -0.00068 -0.00109 0.00058 -0.00163 + 47 2S -0.00080 0.00000 -0.00146 0.00029 -0.00224 + 48 3S -0.00007 -0.00007 0.00005 0.00002 0.00008 + 49 4PX -0.00006 -0.00012 -0.00001 0.00002 -0.00005 + 50 4PY -0.00005 -0.00016 0.00003 0.00002 -0.00003 + 51 4PZ -0.00003 0.00000 0.00008 0.00001 0.00016 + 52 5PX 0.00000 -0.00006 -0.00013 0.00000 -0.00026 + 53 5PY 0.00001 0.00000 -0.00009 0.00000 -0.00016 + 54 5PZ 0.00000 0.00000 -0.00004 0.00000 -0.00007 + 36 37 38 39 40 + 36 5PZ 0.00002 + 37 3 H 1S 0.00018 0.18019 + 38 2S 0.00040 0.09297 0.05563 + 39 3S -0.00003 0.00781 0.00324 0.00047 + 40 4PX 0.00000 -0.00911 -0.00436 -0.00043 0.00051 + 41 4PY 0.00000 0.00526 0.00251 0.00025 -0.00028 + 42 4PZ -0.00004 0.00286 0.00057 0.00022 -0.00017 + 43 5PX -0.00006 -0.00107 -0.00182 0.00007 0.00002 + 44 5PY 0.00003 0.00062 0.00105 -0.00004 -0.00002 + 45 5PZ 0.00001 0.00043 0.00055 -0.00001 -0.00001 + 46 4 H 1S 0.00018 -0.01793 -0.00857 -0.00081 -0.00137 + 47 2S 0.00040 -0.00857 0.00343 -0.00122 -0.00040 + 48 3S -0.00003 -0.00081 -0.00122 0.00008 -0.00010 + 49 4PX 0.00000 0.00137 0.00040 0.00010 -0.00021 + 50 4PY 0.00000 -0.00101 -0.00069 -0.00002 -0.00004 + 51 4PZ -0.00004 -0.00109 -0.00146 0.00005 -0.00002 + 52 5PX 0.00006 0.00112 0.00179 -0.00008 -0.00003 + 53 5PY 0.00003 0.00132 0.00137 -0.00002 -0.00005 + 54 5PZ 0.00001 0.00018 0.00040 -0.00003 0.00000 + 41 42 43 44 45 + 41 4PY 0.00019 + 42 4PZ 0.00010 0.00016 + 43 5PX -0.00002 0.00014 0.00025 + 44 5PY 0.00000 -0.00008 -0.00014 0.00009 + 45 5PZ 0.00001 -0.00003 -0.00006 0.00004 0.00002 + 46 4 H 1S -0.00101 -0.00109 -0.00112 0.00132 0.00018 + 47 2S -0.00069 -0.00146 -0.00179 0.00137 0.00040 + 48 3S -0.00002 0.00005 0.00008 -0.00002 -0.00003 + 49 4PX 0.00004 0.00002 -0.00003 0.00005 0.00000 + 50 4PY -0.00001 -0.00003 -0.00002 0.00002 0.00000 + 51 4PZ -0.00003 0.00008 0.00014 -0.00007 -0.00004 + 52 5PX 0.00002 -0.00014 -0.00023 0.00013 0.00006 + 53 5PY 0.00002 -0.00007 -0.00013 0.00007 0.00003 + 54 5PZ 0.00000 -0.00004 -0.00006 0.00003 0.00001 + 46 47 48 49 50 + 46 4 H 1S 0.18019 + 47 2S 0.09297 0.05563 + 48 3S 0.00781 0.00324 0.00047 + 49 4PX 0.00911 0.00436 0.00043 0.00051 + 50 4PY 0.00526 0.00251 0.00025 0.00028 0.00019 + 51 4PZ 0.00286 0.00057 0.00022 0.00017 0.00010 + 52 5PX 0.00107 0.00182 -0.00007 0.00002 0.00002 + 53 5PY 0.00062 0.00105 -0.00004 0.00002 0.00000 + 54 5PZ 0.00043 0.00055 -0.00001 0.00001 0.00001 + 51 52 53 54 + 51 4PZ 0.00016 + 52 5PX -0.00014 0.00025 + 53 5PY -0.00008 0.00014 0.00009 + 54 5PZ -0.00003 0.00006 0.00004 0.00002 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07464 + 2 2S -0.28839 1.11584 + 3 3S 0.01265 -0.04963 0.15968 + 4 4S 0.01724 -0.07120 0.09936 0.06390 + 5 5S -0.00765 0.03324 -0.01757 -0.01206 0.00265 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00221 -0.00877 0.01695 -0.01368 0.00241 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00414 0.01665 -0.03195 -0.02062 0.00377 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00177 0.00713 -0.01529 -0.00963 0.00175 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00060 -0.00263 0.00135 0.00092 -0.00020 + 18 10D 0 -0.00114 0.00451 -0.00933 -0.00588 0.00107 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00007 -0.00027 -0.00003 -0.00003 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.01093 -0.04450 0.08049 0.05082 -0.00935 + 29 2S 0.00442 -0.01814 0.02893 0.01812 -0.00338 + 30 3S 0.00197 -0.00855 0.00470 0.00321 -0.00070 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00101 0.00426 -0.00733 -0.00464 0.00086 + 33 4PZ 0.00028 -0.00119 0.00198 0.00125 -0.00023 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00043 0.00189 0.00000 0.00002 0.00003 + 36 5PZ 0.00012 -0.00055 -0.00013 -0.00008 0.00000 + 37 3 H 1S 0.01093 -0.04450 0.08049 0.05082 -0.00935 + 38 2S 0.00442 -0.01814 0.02893 0.01812 -0.00338 + 39 3S 0.00197 -0.00855 0.00470 0.00321 -0.00070 + 40 4PX -0.00087 0.00369 -0.00635 -0.00402 0.00074 + 41 4PY 0.00050 -0.00213 0.00367 0.00232 -0.00043 + 42 4PZ 0.00028 -0.00119 0.00198 0.00125 -0.00023 + 43 5PX -0.00037 0.00164 0.00000 0.00001 0.00003 + 44 5PY 0.00022 -0.00095 0.00000 -0.00001 -0.00002 + 45 5PZ 0.00012 -0.00055 -0.00013 -0.00008 0.00000 + 46 4 H 1S 0.01093 -0.04450 0.08049 0.05082 -0.00935 + 47 2S 0.00442 -0.01814 0.02893 0.01812 -0.00338 + 48 3S 0.00197 -0.00855 0.00470 0.00321 -0.00070 + 49 4PX 0.00087 -0.00369 0.00635 0.00402 -0.00074 + 50 4PY 0.00050 -0.00213 0.00367 0.00232 -0.00043 + 51 4PZ 0.00028 -0.00119 0.00198 0.00125 -0.00023 + 52 5PX 0.00037 -0.00164 0.00000 -0.00001 -0.00003 + 53 5PY 0.00022 -0.00095 0.00000 -0.00001 -0.00002 + 54 5PZ 0.00012 -0.00055 -0.00013 -0.00008 0.00000 + 6 7 8 9 10 + 6 6PX 1.01428 + 7 6PY 0.00000 1.01428 + 8 6PZ 0.00000 0.00000 0.99048 + 9 7PX -0.03369 0.00000 0.00000 0.11407 + 10 7PY 0.00000 -0.03369 0.00000 0.00000 0.11407 + 11 7PZ 0.00000 0.00000 0.01681 0.00000 0.00000 + 12 8PX -0.02516 0.00000 0.00000 0.06272 0.00000 + 13 8PY 0.00000 -0.02516 0.00000 0.00000 0.06272 + 14 8PZ 0.00000 0.00000 -0.00062 0.00000 0.00000 + 15 9PX 0.00356 0.00000 0.00000 -0.00409 0.00000 + 16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00409 + 17 9PZ 0.00000 0.00000 0.00040 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.00025 0.00000 0.00000 + 19 10D+1 0.00734 0.00000 0.00000 -0.01634 0.00000 + 20 10D-1 0.00000 0.00734 0.00000 0.00000 -0.01634 + 21 10D+2 0.00000 0.01160 0.00000 0.00000 -0.02568 + 22 10D-2 0.01160 0.00000 0.00000 -0.02568 0.00000 + 23 11D 0 0.00000 0.00000 0.00094 0.00000 0.00000 + 24 11D+1 0.00041 0.00000 0.00000 -0.00374 0.00000 + 25 11D-1 0.00000 0.00041 0.00000 0.00000 -0.00374 + 26 11D+2 0.00000 0.00094 0.00000 0.00000 -0.00449 + 27 11D-2 0.00094 0.00000 0.00000 -0.00449 0.00000 + 28 2 H 1S 0.00000 -0.05650 0.00773 0.00000 0.12256 + 29 2S 0.00000 -0.03935 0.01164 0.00000 0.06261 + 30 3S 0.00000 -0.00531 -0.00034 0.00000 0.00528 + 31 4PX -0.00075 0.00000 0.00000 0.00167 0.00000 + 32 4PY 0.00000 0.00199 -0.00047 0.00000 -0.00610 + 33 4PZ 0.00000 -0.00087 0.00013 0.00000 0.00245 + 34 5PX -0.00030 0.00000 0.00000 -0.00064 0.00000 + 35 5PY 0.00000 0.00399 -0.00345 0.00000 0.00032 + 36 5PZ 0.00000 -0.00125 0.00083 0.00000 0.00013 + 37 3 H 1S -0.04893 0.02825 0.00773 0.10614 -0.06128 + 38 2S -0.03408 0.01968 0.01164 0.05423 -0.03131 + 39 3S -0.00460 0.00266 -0.00034 0.00457 -0.00264 + 40 4PX 0.00131 -0.00119 -0.00040 -0.00416 0.00337 + 41 4PY -0.00119 -0.00006 0.00023 0.00337 -0.00027 + 42 4PZ -0.00075 0.00044 0.00013 0.00212 -0.00123 + 43 5PX 0.00292 -0.00186 -0.00298 0.00008 -0.00041 + 44 5PY -0.00186 0.00077 0.00172 -0.00041 -0.00040 + 45 5PZ -0.00109 0.00063 0.00083 0.00012 -0.00007 + 46 4 H 1S 0.04893 0.02825 0.00773 -0.10614 -0.06128 + 47 2S 0.03408 0.01968 0.01164 -0.05423 -0.03131 + 48 3S 0.00460 0.00266 -0.00034 -0.00457 -0.00264 + 49 4PX 0.00131 0.00119 0.00040 -0.00416 -0.00337 + 50 4PY 0.00119 -0.00006 0.00023 -0.00337 -0.00027 + 51 4PZ 0.00075 0.00044 0.00013 -0.00212 -0.00123 + 52 5PX 0.00292 0.00186 0.00298 0.00008 0.00041 + 53 5PY 0.00186 0.00077 0.00172 0.00041 -0.00040 + 54 5PZ 0.00109 0.00063 0.00083 -0.00012 -0.00007 + 11 12 13 14 15 + 11 7PZ 0.00685 + 12 8PX 0.00000 0.03453 + 13 8PY 0.00000 0.00000 0.03453 + 14 8PZ 0.00309 0.00000 0.00000 0.00147 + 15 9PX 0.00000 -0.00226 0.00000 0.00000 0.00015 + 16 9PY 0.00000 0.00000 -0.00226 0.00000 0.00000 + 17 9PZ -0.00028 0.00000 0.00000 -0.00013 0.00000 + 18 10D 0 0.00189 0.00000 0.00000 0.00090 0.00000 + 19 10D+1 0.00000 -0.00900 0.00000 0.00000 0.00059 + 20 10D-1 0.00000 0.00000 -0.00900 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.01415 0.00000 0.00000 + 22 10D-2 0.00000 -0.01415 0.00000 0.00000 0.00093 + 23 11D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 -0.00205 0.00000 0.00000 0.00013 + 25 11D-1 0.00000 0.00000 -0.00205 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.00246 0.00000 0.00000 + 27 11D-2 0.00000 -0.00246 0.00000 0.00000 0.00016 + 28 2 H 1S -0.01624 0.00000 0.06752 -0.00775 0.00000 + 29 2S -0.00567 0.00000 0.03457 -0.00278 0.00000 + 30 3S -0.00100 0.00000 0.00293 -0.00047 0.00000 + 31 4PX 0.00000 0.00092 0.00000 0.00000 -0.00006 + 32 4PY 0.00149 0.00000 -0.00335 0.00071 0.00000 + 33 4PZ -0.00040 0.00000 0.00135 -0.00019 0.00000 + 34 5PX 0.00000 -0.00035 0.00000 0.00000 0.00002 + 35 5PY -0.00006 0.00000 0.00015 0.00000 0.00000 + 36 5PZ 0.00004 0.00000 0.00008 0.00001 0.00000 + 37 3 H 1S -0.01624 0.05848 -0.03376 -0.00775 -0.00385 + 38 2S -0.00567 0.02994 -0.01728 -0.00278 -0.00199 + 39 3S -0.00100 0.00253 -0.00146 -0.00047 -0.00017 + 40 4PX 0.00129 -0.00229 0.00185 0.00061 0.00015 + 41 4PY -0.00074 0.00185 -0.00015 -0.00035 -0.00012 + 42 4PZ -0.00040 0.00117 -0.00067 -0.00019 -0.00008 + 43 5PX -0.00005 0.00002 -0.00021 0.00000 0.00000 + 44 5PY 0.00003 -0.00021 -0.00022 0.00000 0.00001 + 45 5PZ 0.00004 0.00007 -0.00004 0.00001 -0.00001 + 46 4 H 1S -0.01624 -0.05848 -0.03376 -0.00775 0.00385 + 47 2S -0.00567 -0.02994 -0.01728 -0.00278 0.00199 + 48 3S -0.00100 -0.00253 -0.00146 -0.00047 0.00017 + 49 4PX -0.00129 -0.00229 -0.00185 -0.00061 0.00015 + 50 4PY -0.00074 -0.00185 -0.00015 -0.00035 0.00012 + 51 4PZ -0.00040 -0.00117 -0.00067 -0.00019 0.00008 + 52 5PX 0.00005 0.00002 0.00021 0.00000 0.00000 + 53 5PY 0.00003 0.00021 -0.00022 0.00000 -0.00001 + 54 5PZ 0.00004 -0.00007 -0.00004 0.00001 0.00001 + 16 17 18 19 20 + 16 9PY 0.00015 + 17 9PZ 0.00000 0.00002 + 18 10D 0 0.00000 -0.00008 0.00055 + 19 10D+1 0.00000 0.00000 0.00000 0.00235 + 20 10D-1 0.00059 0.00000 0.00000 0.00000 0.00235 + 21 10D+2 0.00093 0.00000 0.00000 0.00000 0.00369 + 22 10D-2 0.00000 0.00000 0.00000 0.00369 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00053 0.00000 + 25 11D-1 0.00013 0.00000 0.00000 0.00000 0.00053 + 26 11D+2 0.00016 0.00000 0.00000 0.00000 0.00064 + 27 11D-2 0.00000 0.00000 0.00000 0.00064 0.00000 + 28 2 H 1S -0.00444 0.00072 -0.00473 0.00000 -0.01761 + 29 2S -0.00229 0.00027 -0.00170 0.00000 -0.00902 + 30 3S -0.00020 0.00005 -0.00029 0.00000 -0.00077 + 31 4PX 0.00000 0.00000 0.00000 -0.00024 0.00000 + 32 4PY 0.00022 -0.00007 0.00043 0.00000 0.00087 + 33 4PZ -0.00009 0.00002 -0.00012 0.00000 -0.00035 + 34 5PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 35 5PY 0.00000 0.00000 0.00000 0.00000 -0.00004 + 36 5PZ -0.00001 0.00000 0.00001 0.00000 -0.00002 + 37 3 H 1S 0.00222 0.00072 -0.00473 -0.01525 0.00880 + 38 2S 0.00115 0.00027 -0.00170 -0.00781 0.00451 + 39 3S 0.00010 0.00005 -0.00029 -0.00066 0.00038 + 40 4PX -0.00012 -0.00006 0.00037 0.00060 -0.00048 + 41 4PY 0.00001 0.00003 -0.00022 -0.00048 0.00004 + 42 4PZ 0.00004 0.00002 -0.00012 -0.00030 0.00018 + 43 5PX 0.00001 0.00000 0.00000 0.00000 0.00005 + 44 5PY 0.00002 0.00000 0.00000 0.00005 0.00006 + 45 5PZ 0.00000 0.00000 0.00001 -0.00002 0.00001 + 46 4 H 1S 0.00222 0.00072 -0.00473 0.01525 0.00880 + 47 2S 0.00115 0.00027 -0.00170 0.00781 0.00451 + 48 3S 0.00010 0.00005 -0.00029 0.00066 0.00038 + 49 4PX 0.00012 0.00006 -0.00037 0.00060 0.00048 + 50 4PY 0.00001 0.00003 -0.00022 0.00048 0.00004 + 51 4PZ 0.00004 0.00002 -0.00012 0.00030 0.00018 + 52 5PX -0.00001 0.00000 0.00000 0.00000 -0.00005 + 53 5PY 0.00002 0.00000 0.00000 -0.00005 0.00006 + 54 5PZ 0.00000 0.00000 0.00001 0.00002 0.00001 + 21 22 23 24 25 + 21 10D+2 0.00580 + 22 10D-2 0.00000 0.00580 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00084 0.00000 0.00012 + 25 11D-1 0.00084 0.00000 0.00000 0.00000 0.00012 + 26 11D+2 0.00101 0.00000 0.00000 0.00000 0.00015 + 27 11D-2 0.00000 0.00101 0.00000 0.00015 0.00000 + 28 2 H 1S -0.02768 0.00000 -0.00001 0.00000 -0.00400 + 29 2S -0.01418 0.00000 0.00000 0.00000 -0.00204 + 30 3S -0.00120 0.00000 0.00000 0.00000 -0.00017 + 31 4PX 0.00000 -0.00038 0.00000 -0.00005 0.00000 + 32 4PY 0.00137 0.00000 0.00000 0.00000 0.00020 + 33 4PZ -0.00055 0.00000 0.00000 0.00000 -0.00008 + 34 5PX 0.00000 0.00014 0.00000 0.00002 0.00000 + 35 5PY -0.00006 0.00000 0.00000 0.00000 -0.00001 + 36 5PZ -0.00004 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.01384 -0.02397 -0.00001 -0.00346 0.00200 + 38 2S 0.00709 -0.01228 0.00000 -0.00176 0.00102 + 39 3S 0.00060 -0.00104 0.00000 -0.00015 0.00009 + 40 4PX -0.00076 0.00094 0.00000 0.00014 -0.00011 + 41 4PY 0.00006 -0.00076 0.00000 -0.00011 0.00001 + 42 4PZ 0.00028 -0.00048 0.00000 -0.00007 0.00004 + 43 5PX 0.00009 -0.00001 0.00000 0.00000 0.00001 + 44 5PY 0.00009 0.00009 0.00000 0.00001 0.00001 + 45 5PZ 0.00002 -0.00003 0.00000 0.00000 0.00000 + 46 4 H 1S 0.01384 0.02397 -0.00001 0.00346 0.00200 + 47 2S 0.00709 0.01228 0.00000 0.00176 0.00102 + 48 3S 0.00060 0.00104 0.00000 0.00015 0.00009 + 49 4PX 0.00076 0.00094 0.00000 0.00014 0.00011 + 50 4PY 0.00006 0.00076 0.00000 0.00011 0.00001 + 51 4PZ 0.00028 0.00048 0.00000 0.00007 0.00004 + 52 5PX -0.00009 -0.00001 0.00000 0.00000 -0.00001 + 53 5PY 0.00009 -0.00009 0.00000 -0.00001 0.00001 + 54 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00018 + 27 11D-2 0.00000 0.00018 + 28 2 H 1S -0.00481 0.00000 0.17300 + 29 2S -0.00245 0.00000 0.08243 0.04019 + 30 3S -0.00021 0.00000 0.00824 0.00388 0.00044 + 31 4PX 0.00000 -0.00007 0.00000 0.00000 0.00000 + 32 4PY 0.00024 0.00000 -0.01029 -0.00469 -0.00051 + 33 4PZ -0.00010 0.00000 0.00365 0.00171 0.00018 + 34 5PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 35 5PY -0.00001 0.00000 0.00023 0.00004 -0.00001 + 36 5PZ 0.00000 0.00000 0.00011 0.00009 0.00001 + 37 3 H 1S 0.00241 -0.00417 -0.02513 -0.01911 -0.00038 + 38 2S 0.00123 -0.00213 -0.01911 -0.01201 -0.00058 + 39 3S 0.00010 -0.00018 -0.00038 -0.00058 0.00006 + 40 4PX -0.00013 0.00016 0.00039 0.00069 -0.00004 + 41 4PY 0.00001 -0.00013 0.00158 0.00053 0.00010 + 42 4PZ 0.00005 -0.00008 -0.00031 -0.00031 0.00001 + 43 5PX 0.00002 0.00000 -0.00043 -0.00023 -0.00002 + 44 5PY 0.00002 0.00002 -0.00043 -0.00021 -0.00002 + 45 5PZ 0.00000 0.00000 -0.00014 -0.00006 -0.00001 + 46 4 H 1S 0.00241 0.00417 -0.02513 -0.01911 -0.00038 + 47 2S 0.00123 0.00213 -0.01911 -0.01201 -0.00058 + 48 3S 0.00010 0.00018 -0.00038 -0.00058 0.00006 + 49 4PX 0.00013 0.00016 -0.00039 -0.00069 0.00004 + 50 4PY 0.00001 0.00013 0.00158 0.00053 0.00010 + 51 4PZ 0.00005 0.00008 -0.00031 -0.00031 0.00001 + 52 5PX -0.00002 0.00000 0.00043 0.00023 0.00002 + 53 5PY 0.00002 -0.00002 -0.00043 -0.00021 -0.00002 + 54 5PZ 0.00000 0.00000 -0.00014 -0.00006 -0.00001 + 31 32 33 34 35 + 31 4PX 0.00002 + 32 4PY 0.00000 0.00067 + 33 4PZ 0.00000 -0.00022 0.00008 + 34 5PX -0.00001 0.00000 0.00000 0.00000 + 35 5PY 0.00000 -0.00001 0.00001 0.00000 0.00003 + 36 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 37 3 H 1S 0.00156 -0.00045 -0.00031 -0.00058 -0.00016 + 38 2S 0.00080 0.00033 -0.00031 -0.00029 -0.00009 + 39 3S 0.00007 -0.00009 0.00001 -0.00002 -0.00001 + 40 4PX -0.00006 0.00011 -0.00001 0.00002 0.00001 + 41 4PY 0.00005 -0.00016 0.00004 -0.00002 0.00000 + 42 4PZ 0.00003 -0.00003 0.00000 -0.00001 0.00000 + 43 5PX 0.00000 0.00002 -0.00001 0.00000 0.00000 + 44 5PY -0.00001 0.00002 -0.00001 0.00000 -0.00001 + 45 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 46 4 H 1S -0.00156 -0.00045 -0.00031 0.00058 -0.00016 + 47 2S -0.00080 0.00033 -0.00031 0.00029 -0.00009 + 48 3S -0.00007 -0.00009 0.00001 0.00002 -0.00001 + 49 4PX -0.00006 -0.00011 0.00001 0.00002 -0.00001 + 50 4PY -0.00005 -0.00016 0.00004 0.00002 0.00000 + 51 4PZ -0.00003 -0.00003 0.00000 0.00001 0.00000 + 52 5PX 0.00000 -0.00002 0.00001 0.00000 0.00000 + 53 5PY 0.00001 0.00002 -0.00001 0.00000 -0.00001 + 54 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00000 + 37 3 H 1S -0.00014 0.17300 + 38 2S -0.00006 0.08243 0.04019 + 39 3S -0.00001 0.00824 0.00388 0.00044 + 40 4PX 0.00001 -0.00891 -0.00406 -0.00044 0.00051 + 41 4PY 0.00000 0.00514 0.00235 0.00026 -0.00028 + 42 4PZ 0.00000 0.00365 0.00171 0.00018 -0.00019 + 43 5PX 0.00000 0.00020 0.00004 -0.00001 -0.00001 + 44 5PY 0.00000 -0.00011 -0.00002 0.00000 0.00000 + 45 5PZ 0.00000 0.00011 0.00009 0.00001 0.00000 + 46 4 H 1S -0.00014 -0.02513 -0.01911 -0.00038 -0.00117 + 47 2S -0.00006 -0.01911 -0.01201 -0.00058 -0.00011 + 48 3S -0.00001 -0.00038 -0.00058 0.00006 -0.00011 + 49 4PX -0.00001 0.00117 0.00011 0.00011 -0.00020 + 50 4PY 0.00000 -0.00113 -0.00086 -0.00001 -0.00003 + 51 4PZ 0.00000 -0.00031 -0.00031 0.00001 -0.00004 + 52 5PX 0.00000 -0.00015 -0.00007 0.00000 0.00001 + 53 5PY 0.00000 0.00059 0.00030 0.00003 -0.00003 + 54 5PZ 0.00000 -0.00014 -0.00006 -0.00001 0.00001 + 41 42 43 44 45 + 41 4PY 0.00019 + 42 4PZ 0.00011 0.00008 + 43 5PX 0.00000 0.00000 0.00003 + 44 5PY -0.00001 0.00000 -0.00001 0.00001 + 45 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 4 H 1S -0.00113 -0.00031 0.00015 0.00059 -0.00014 + 47 2S -0.00086 -0.00031 0.00007 0.00030 -0.00006 + 48 3S -0.00001 0.00001 0.00000 0.00003 -0.00001 + 49 4PX 0.00003 0.00004 0.00001 0.00003 -0.00001 + 50 4PY -0.00001 -0.00001 0.00000 0.00001 -0.00001 + 51 4PZ -0.00001 0.00000 0.00000 0.00001 0.00000 + 52 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 53 5PY 0.00001 0.00001 0.00000 0.00000 0.00000 + 54 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 4 H 1S 0.17300 + 47 2S 0.08243 0.04019 + 48 3S 0.00824 0.00388 0.00044 + 49 4PX 0.00891 0.00406 0.00044 0.00051 + 50 4PY 0.00514 0.00235 0.00026 0.00028 0.00019 + 51 4PZ 0.00365 0.00171 0.00018 0.00019 0.00011 + 52 5PX -0.00020 -0.00004 0.00001 -0.00001 0.00000 + 53 5PY -0.00011 -0.00002 0.00000 0.00000 -0.00001 + 54 5PZ 0.00011 0.00009 0.00001 0.00000 0.00000 + 51 52 53 54 + 51 4PZ 0.00008 + 52 5PX 0.00000 0.00003 + 53 5PY 0.00000 0.00001 0.00001 + 54 5PZ 0.00000 0.00001 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.14993 + 2 2S -0.15106 2.24293 + 3 3S -0.00089 -0.02246 0.36246 + 4 4S 0.00167 -0.05109 0.25329 0.35112 + 5 5S -0.00026 0.00882 -0.02092 -0.02660 0.00560 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00006 -0.00263 0.03752 0.01998 -0.00442 + 29 2S 0.00010 -0.00300 0.01590 -0.01464 -0.00281 + 30 3S 0.00005 -0.00167 0.00433 0.00588 -0.00131 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00001 -0.00036 0.00331 0.00109 -0.00007 + 33 4PZ 0.00000 -0.00005 0.00045 0.00030 -0.00001 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00001 -0.00046 -0.00210 -0.00405 0.00005 + 36 5PZ 0.00000 -0.00005 -0.00020 -0.00031 0.00000 + 37 3 H 1S 0.00006 -0.00263 0.03752 0.01998 -0.00442 + 38 2S 0.00010 -0.00300 0.01590 -0.01464 -0.00281 + 39 3S 0.00005 -0.00167 0.00433 0.00588 -0.00131 + 40 4PX 0.00000 -0.00027 0.00248 0.00081 -0.00005 + 41 4PY 0.00000 -0.00009 0.00083 0.00027 -0.00002 + 42 4PZ 0.00000 -0.00005 0.00045 0.00030 -0.00001 + 43 5PX 0.00001 -0.00034 -0.00158 -0.00304 0.00004 + 44 5PY 0.00000 -0.00011 -0.00053 -0.00101 0.00001 + 45 5PZ 0.00000 -0.00005 -0.00020 -0.00031 0.00000 + 46 4 H 1S 0.00006 -0.00263 0.03752 0.01998 -0.00442 + 47 2S 0.00010 -0.00300 0.01590 -0.01464 -0.00281 + 48 3S 0.00005 -0.00167 0.00433 0.00588 -0.00131 + 49 4PX 0.00000 -0.00027 0.00248 0.00081 -0.00005 + 50 4PY 0.00000 -0.00009 0.00083 0.00027 -0.00002 + 51 4PZ 0.00000 -0.00005 0.00045 0.00030 -0.00001 + 52 5PX 0.00001 -0.00034 -0.00158 -0.00304 0.00004 + 53 5PY 0.00000 -0.00011 -0.00053 -0.00101 0.00001 + 54 5PZ 0.00000 -0.00005 -0.00020 -0.00031 0.00000 + 6 7 8 9 10 + 6 6PX 2.02856 + 7 6PY 0.00000 2.02856 + 8 6PZ 0.00000 0.00000 2.01950 + 9 7PX -0.01977 0.00000 0.00000 0.22814 + 10 7PY 0.00000 -0.01977 0.00000 0.00000 0.22814 + 11 7PZ 0.00000 0.00000 -0.01734 0.00000 0.00000 + 12 8PX -0.00406 0.00000 0.00000 0.07967 0.00000 + 13 8PY 0.00000 -0.00406 0.00000 0.00000 0.07967 + 14 8PZ 0.00000 0.00000 -0.00703 0.00000 0.00000 + 15 9PX 0.00013 0.00000 0.00000 -0.00168 0.00000 + 16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00168 + 17 9PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 -0.00400 -0.00037 0.00000 0.09240 + 29 2S 0.00000 -0.00348 -0.00068 0.00000 0.04580 + 30 3S 0.00000 -0.00009 0.00000 0.00000 0.00097 + 31 4PX -0.00001 0.00000 0.00000 0.00049 0.00000 + 32 4PY 0.00000 -0.00023 -0.00003 0.00000 0.00364 + 33 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00070 + 34 5PX -0.00003 0.00000 0.00000 -0.00050 0.00000 + 35 5PY 0.00000 -0.00033 -0.00030 0.00000 -0.00009 + 36 5PZ 0.00000 -0.00007 0.00009 0.00000 0.00005 + 37 3 H 1S -0.00300 -0.00100 -0.00037 0.06930 0.02310 + 38 2S -0.00261 -0.00087 -0.00068 0.03435 0.01145 + 39 3S -0.00007 -0.00002 0.00000 0.00073 0.00024 + 40 4PX -0.00011 -0.00007 -0.00002 0.00155 0.00129 + 41 4PY -0.00007 0.00000 -0.00001 0.00129 -0.00002 + 42 4PZ -0.00003 -0.00001 0.00000 0.00053 0.00018 + 43 5PX -0.00011 -0.00015 -0.00023 0.00000 -0.00019 + 44 5PY -0.00015 0.00004 -0.00008 -0.00019 -0.00020 + 45 5PZ -0.00005 -0.00002 0.00009 0.00003 0.00001 + 46 4 H 1S -0.00300 -0.00100 -0.00037 0.06930 0.02310 + 47 2S -0.00261 -0.00087 -0.00068 0.03435 0.01145 + 48 3S -0.00007 -0.00002 0.00000 0.00073 0.00024 + 49 4PX -0.00011 -0.00007 -0.00002 0.00155 0.00129 + 50 4PY -0.00007 0.00000 -0.00001 0.00129 -0.00002 + 51 4PZ -0.00003 -0.00001 0.00000 0.00053 0.00018 + 52 5PX -0.00011 -0.00015 -0.00023 0.00000 -0.00019 + 53 5PY -0.00015 0.00004 -0.00008 -0.00019 -0.00020 + 54 5PZ -0.00005 -0.00002 0.00009 0.00003 0.00001 + 11 12 13 14 15 + 11 7PZ 0.23656 + 12 8PX 0.00000 0.06907 + 13 8PY 0.00000 0.00000 0.06907 + 14 8PZ 0.13518 0.00000 0.00000 0.19459 + 15 9PX 0.00000 -0.00285 0.00000 0.00000 0.00030 + 16 9PY 0.00000 0.00000 -0.00285 0.00000 0.00000 + 17 9PZ 0.00211 0.00000 0.00000 0.00613 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00882 0.00000 0.05872 0.00739 0.00000 + 29 2S 0.00826 0.00000 0.04171 0.01168 0.00000 + 30 3S -0.00001 0.00000 0.00160 -0.00011 0.00000 + 31 4PX 0.00000 0.00030 0.00000 0.00000 -0.00001 + 32 4PY 0.00061 0.00000 0.00013 0.00015 0.00000 + 33 4PZ 0.00035 0.00000 0.00016 0.00053 0.00000 + 34 5PX 0.00000 -0.00042 0.00000 0.00000 0.00002 + 35 5PY 0.00139 0.00000 0.00004 0.00115 0.00000 + 36 5PZ -0.00056 0.00000 0.00002 -0.00090 0.00000 + 37 3 H 1S 0.00882 0.04404 0.01468 0.00739 -0.00120 + 38 2S 0.00826 0.03128 0.01043 0.01168 -0.00133 + 39 3S -0.00001 0.00120 0.00040 -0.00011 -0.00012 + 40 4PX 0.00046 -0.00012 0.00029 0.00011 0.00001 + 41 4PY 0.00015 0.00029 -0.00003 0.00004 0.00000 + 42 4PZ 0.00035 0.00012 0.00004 0.00053 0.00000 + 43 5PX 0.00104 0.00001 -0.00009 0.00086 0.00000 + 44 5PY 0.00035 -0.00009 -0.00022 0.00029 0.00000 + 45 5PZ -0.00056 0.00002 0.00001 -0.00090 0.00000 + 46 4 H 1S 0.00882 0.04404 0.01468 0.00739 -0.00120 + 47 2S 0.00826 0.03128 0.01043 0.01168 -0.00133 + 48 3S -0.00001 0.00120 0.00040 -0.00011 -0.00012 + 49 4PX 0.00046 -0.00012 0.00029 0.00011 0.00001 + 50 4PY 0.00015 0.00029 -0.00003 0.00004 0.00000 + 51 4PZ 0.00035 0.00012 0.00004 0.00053 0.00000 + 52 5PX 0.00104 0.00001 -0.00009 0.00086 0.00000 + 53 5PY 0.00035 -0.00009 -0.00022 0.00029 0.00000 + 54 5PZ -0.00056 0.00002 0.00001 -0.00090 0.00000 + 16 17 18 19 20 + 16 9PY 0.00030 + 17 9PZ 0.00000 0.00055 + 18 10D 0 0.00000 0.00000 0.00706 + 19 10D+1 0.00000 0.00000 0.00000 0.00469 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00469 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00171 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00058 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00058 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00160 0.00003 0.00267 0.00000 0.00830 + 29 2S -0.00178 0.00029 0.00100 0.00000 0.00197 + 30 3S -0.00016 -0.00003 0.00000 0.00000 0.00001 + 31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 32 4PY 0.00002 0.00000 0.00002 0.00000 0.00033 + 33 4PZ 0.00000 0.00002 -0.00009 0.00000 -0.00016 + 34 5PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 35 5PY 0.00000 0.00001 -0.00015 0.00000 0.00000 + 36 5PZ 0.00000 -0.00003 0.00005 0.00000 -0.00002 + 37 3 H 1S -0.00040 0.00003 0.00267 0.00622 0.00207 + 38 2S -0.00044 0.00029 0.00100 0.00147 0.00049 + 39 3S -0.00004 -0.00003 0.00000 0.00001 0.00000 + 40 4PX 0.00000 0.00000 0.00002 0.00014 0.00012 + 41 4PY 0.00000 0.00000 0.00001 0.00012 0.00000 + 42 4PZ 0.00000 0.00002 -0.00009 -0.00012 -0.00004 + 43 5PX 0.00000 0.00001 -0.00011 0.00000 -0.00001 + 44 5PY 0.00001 0.00000 -0.00004 -0.00001 -0.00001 + 45 5PZ 0.00000 -0.00003 0.00005 -0.00001 0.00000 + 46 4 H 1S -0.00040 0.00003 0.00267 0.00622 0.00207 + 47 2S -0.00044 0.00029 0.00100 0.00147 0.00049 + 48 3S -0.00004 -0.00003 0.00000 0.00001 0.00000 + 49 4PX 0.00000 0.00000 0.00002 0.00014 0.00012 + 50 4PY 0.00000 0.00000 0.00001 0.00012 0.00000 + 51 4PZ 0.00000 0.00002 -0.00009 -0.00012 -0.00004 + 52 5PX 0.00000 0.00001 -0.00011 0.00000 -0.00001 + 53 5PY 0.00001 0.00000 -0.00004 -0.00001 -0.00001 + 54 5PZ 0.00000 -0.00003 0.00005 -0.00001 0.00000 + 21 22 23 24 25 + 21 10D+2 0.01160 + 22 10D-2 0.00000 0.01160 + 23 11D 0 0.00000 0.00000 0.00164 + 24 11D+1 0.00000 0.00000 0.00000 0.00025 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00025 + 26 11D+2 0.00111 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00111 0.00000 0.00000 0.00000 + 28 2 H 1S 0.02020 0.00000 0.00044 0.00000 0.00144 + 29 2S 0.00479 0.00000 0.00063 0.00000 0.00073 + 30 3S 0.00003 0.00000 -0.00001 0.00000 0.00001 + 31 4PX 0.00000 -0.00024 0.00000 0.00001 0.00000 + 32 4PY 0.00037 0.00000 -0.00001 0.00000 0.00000 + 33 4PZ 0.00016 0.00000 -0.00004 0.00000 -0.00003 + 34 5PX 0.00000 0.00011 0.00000 -0.00001 0.00000 + 35 5PY 0.00001 0.00000 -0.00017 0.00000 0.00000 + 36 5PZ 0.00001 0.00000 0.00004 0.00000 0.00000 + 37 3 H 1S 0.00505 0.01515 0.00044 0.00108 0.00036 + 38 2S 0.00120 0.00359 0.00063 0.00054 0.00018 + 39 3S 0.00001 0.00002 -0.00001 0.00001 0.00000 + 40 4PX -0.00012 0.00034 -0.00001 0.00000 0.00001 + 41 4PY 0.00003 -0.00012 0.00000 0.00001 0.00000 + 42 4PZ 0.00004 0.00012 -0.00004 -0.00002 -0.00001 + 43 5PX 0.00004 0.00000 -0.00012 0.00000 0.00000 + 44 5PY 0.00005 0.00004 -0.00004 0.00000 0.00000 + 45 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 46 4 H 1S 0.00505 0.01515 0.00044 0.00108 0.00036 + 47 2S 0.00120 0.00359 0.00063 0.00054 0.00018 + 48 3S 0.00001 0.00002 -0.00001 0.00001 0.00000 + 49 4PX -0.00012 0.00034 -0.00001 0.00000 0.00001 + 50 4PY 0.00003 -0.00012 0.00000 0.00001 0.00000 + 51 4PZ 0.00004 0.00012 -0.00004 -0.00002 -0.00001 + 52 5PX 0.00004 0.00000 -0.00012 0.00000 0.00000 + 53 5PY 0.00005 0.00004 -0.00004 0.00000 0.00000 + 54 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00035 + 27 11D-2 0.00000 0.00035 + 28 2 H 1S 0.00268 0.00000 0.35319 + 29 2S 0.00136 0.00000 0.12012 0.09583 + 30 3S 0.00002 0.00000 0.00488 0.00504 0.00091 + 31 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 32 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 35 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00067 0.00201 -0.00025 -0.00235 -0.00020 + 38 2S 0.00034 0.00102 -0.00235 -0.00233 -0.00076 + 39 3S 0.00001 0.00002 -0.00020 -0.00076 0.00010 + 40 4PX -0.00004 -0.00001 0.00000 -0.00004 0.00000 + 41 4PY 0.00000 -0.00004 0.00002 0.00008 0.00001 + 42 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 43 5PX 0.00001 0.00000 0.00020 0.00046 0.00000 + 44 5PY 0.00001 0.00001 -0.00002 0.00022 -0.00002 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 4 H 1S 0.00067 0.00201 -0.00025 -0.00235 -0.00020 + 47 2S 0.00034 0.00102 -0.00235 -0.00233 -0.00076 + 48 3S 0.00001 0.00002 -0.00020 -0.00076 0.00010 + 49 4PX -0.00004 -0.00001 0.00000 -0.00004 0.00000 + 50 4PY 0.00000 -0.00004 0.00002 0.00008 0.00001 + 51 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 52 5PX 0.00001 0.00000 0.00020 0.00046 0.00000 + 53 5PY 0.00001 0.00001 -0.00002 0.00022 -0.00002 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4PX 0.00005 + 32 4PY 0.00000 0.00134 + 33 4PZ 0.00000 0.00000 0.00024 + 34 5PX -0.00001 0.00000 0.00000 0.00001 + 35 5PY 0.00000 0.00001 0.00000 0.00000 0.00036 + 36 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 37 3 H 1S 0.00001 0.00001 0.00000 -0.00011 0.00029 + 38 2S 0.00006 -0.00002 0.00000 -0.00012 0.00080 + 39 3S 0.00000 0.00001 0.00000 -0.00001 -0.00001 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00001 0.00000 0.00000 0.00008 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 4 H 1S 0.00001 0.00001 0.00000 -0.00011 0.00029 + 47 2S 0.00006 -0.00002 0.00000 -0.00012 0.00080 + 48 3S 0.00000 0.00001 0.00000 -0.00001 -0.00001 + 49 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00001 0.00000 0.00000 0.00008 + 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00002 + 37 3 H 1S 0.00000 0.35319 + 38 2S 0.00000 0.12012 0.09583 + 39 3S 0.00000 0.00488 0.00504 0.00091 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00102 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 4 H 1S 0.00000 -0.00025 -0.00235 -0.00020 0.00002 + 47 2S 0.00000 -0.00235 -0.00233 -0.00076 0.00004 + 48 3S 0.00000 -0.00020 -0.00076 0.00010 0.00001 + 49 4PX 0.00000 0.00002 0.00004 0.00001 0.00000 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00018 0.00068 -0.00002 0.00000 + 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00037 + 42 4PZ 0.00000 0.00024 + 43 5PX 0.00000 0.00000 0.00027 + 44 5PY 0.00000 0.00000 0.00000 0.00010 + 45 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 + 46 4 H 1S 0.00000 0.00000 0.00018 0.00000 0.00000 + 47 2S 0.00000 0.00000 0.00068 0.00000 0.00000 + 48 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 49 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 53 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 4 H 1S 0.35319 + 47 2S 0.12012 0.09583 + 48 3S 0.00488 0.00504 0.00091 + 49 4PX 0.00000 0.00000 0.00000 0.00102 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00037 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 4PZ 0.00024 + 52 5PX 0.00000 0.00027 + 53 5PY 0.00000 0.00000 0.00010 + 54 5PZ -0.00001 0.00000 0.00000 0.00002 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00247 1.00155 1.00092 0.00063 + 3 3S 0.74909 0.40609 0.34300 0.06309 + 4 4S 0.55313 0.33938 0.21374 0.12564 + 5 5S -0.05906 -0.03109 -0.02797 -0.00312 + 6 6PX 1.99244 0.99622 0.99622 0.00000 + 7 6PY 1.99244 0.99622 0.99622 0.00000 + 8 6PZ 1.99122 0.99684 0.99437 0.00247 + 9 7PX 0.50153 0.25076 0.25076 0.00000 + 10 7PY 0.50153 0.25076 0.25076 0.00000 + 11 7PZ 0.41310 0.39086 0.02224 0.36862 + 12 8PX 0.29522 0.14761 0.14761 0.00000 + 13 8PY 0.29522 0.14761 0.14761 0.00000 + 14 8PZ 0.38850 0.38012 0.00838 0.37175 + 15 9PX -0.00937 -0.00469 -0.00469 0.00000 + 16 9PY -0.00937 -0.00469 -0.00469 0.00000 + 17 9PZ 0.00959 0.00995 -0.00036 0.01031 + 18 10D 0 0.01932 0.01592 0.00340 0.01252 + 19 10D+1 0.02097 0.01048 0.01048 0.00000 + 20 10D-1 0.02097 0.01048 0.01048 0.00000 + 21 10D+2 0.05087 0.02544 0.02544 0.00000 + 22 10D-2 0.05087 0.02544 0.02544 0.00000 + 23 11D 0 0.00603 0.00602 0.00001 0.00602 + 24 11D+1 0.00405 0.00202 0.00202 0.00000 + 25 11D-1 0.00405 0.00202 0.00202 0.00000 + 26 11D+2 0.00750 0.00375 0.00375 0.00000 + 27 11D-2 0.00750 0.00375 0.00375 0.00000 + 28 2 H 1S 0.72062 0.36584 0.35478 0.01107 + 29 2S 0.31935 0.16174 0.15761 0.00413 + 30 3S 0.01860 0.00950 0.00910 0.00039 + 31 4PX 0.00074 0.00037 0.00037 0.00000 + 32 4PY 0.01027 0.00515 0.00512 0.00003 + 33 4PZ 0.00248 0.00186 0.00062 0.00124 + 34 5PX -0.00129 -0.00065 -0.00065 0.00000 + 35 5PY -0.00219 -0.00161 -0.00058 -0.00103 + 36 5PZ -0.00187 -0.00184 -0.00003 -0.00181 + 37 3 H 1S 0.72062 0.36584 0.35478 0.01107 + 38 2S 0.31935 0.16174 0.15761 0.00413 + 39 3S 0.01860 0.00950 0.00910 0.00039 + 40 4PX 0.00789 0.00396 0.00393 0.00002 + 41 4PY 0.00312 0.00156 0.00156 0.00001 + 42 4PZ 0.00248 0.00186 0.00062 0.00124 + 43 5PX -0.00196 -0.00137 -0.00060 -0.00077 + 44 5PY -0.00152 -0.00089 -0.00063 -0.00026 + 45 5PZ -0.00187 -0.00184 -0.00003 -0.00181 + 46 4 H 1S 0.72062 0.36584 0.35478 0.01107 + 47 2S 0.31935 0.16174 0.15761 0.00413 + 48 3S 0.01860 0.00950 0.00910 0.00039 + 49 4PX 0.00789 0.00396 0.00393 0.00002 + 50 4PY 0.00312 0.00156 0.00156 0.00001 + 51 4PZ 0.00248 0.00186 0.00062 0.00124 + 52 5PX -0.00196 -0.00137 -0.00060 -0.00077 + 53 5PY -0.00152 -0.00089 -0.00063 -0.00026 + 54 5PZ -0.00187 -0.00184 -0.00003 -0.00181 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 Si 12.692754 0.369036 0.369036 0.369036 + 2 H 0.369036 0.711997 -0.007160 -0.007160 + 3 H 0.369036 -0.007160 0.711997 -0.007160 + 4 H 0.369036 -0.007160 -0.007160 0.711997 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 Si 1.069533 -0.037207 -0.037207 -0.037207 + 2 H -0.037207 0.036353 0.007442 0.007442 + 3 H -0.037207 0.007442 0.036353 0.007442 + 4 H -0.037207 0.007442 0.007442 0.036353 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.200139 0.957911 + 2 H -0.066713 0.014030 + 3 H -0.066713 0.014030 + 4 H -0.066713 0.014030 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + Electronic spatial extent (au): = 59.6283 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.0175 Tot= 0.0175 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.2129 YY= -16.2129 ZZ= -16.5372 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1081 YY= 0.1081 ZZ= -0.2162 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.9831 ZZZ= -2.1500 XYY= 0.0000 + XXY= 0.9831 XXZ= 0.4168 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.4168 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.5905 YYYY= -43.5905 ZZZZ= -33.8645 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2264 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.5302 XXZZ= -12.8225 YYZZ= -12.8225 + XXYZ= 0.2264 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.561722606086D+01 E-N=-7.240084389129D+02 KE= 2.905707081006D+02 + Symmetry A' KE= 2.645330852825D+02 + Symmetry A" KE= 2.603762281808D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.796050 92.241191 + 2 (A1)--O -6.144562 13.243166 + 3 (E)--O -4.256774 12.194974 + 4 (E)--O -4.247443 12.194974 + 5 (A1)--O -4.247443 12.196153 + 6 (A1)--O -0.731160 1.057252 + 7 (E)--O -0.495063 0.823838 + 8 (E)--O -0.495063 0.823838 + 9 (A1)--O -0.334680 1.019938 + 10 (A1)--V 0.038970 0.104204 + 11 (E)--V 0.060288 0.082713 + 12 (E)--V 0.060288 0.082713 + 13 (A1)--V 0.071034 0.120157 + 14 (E)--V 0.089695 0.142624 + 15 (E)--V 0.089695 0.142624 + 16 (A1)--V 0.148164 0.272774 + 17 (A1)--V 0.182284 0.607725 + 18 (E)--V 0.183062 0.484634 + 19 (E)--V 0.183062 0.484634 + 20 (E)--V 0.199394 0.294753 + 21 (E)--V 0.199394 0.294753 + 22 (A1)--V 0.321827 0.641600 + 23 (E)--V 0.360509 0.551349 + 24 (E)--V 0.360509 0.551349 + 25 (E)--V 0.381122 0.643906 + 26 (E)--V 0.381122 0.643906 + 27 (A1)--V 0.390647 0.712941 + 28 (A2)--V 0.439418 0.505377 + 29 (E)--V 0.454128 0.533447 + 30 (E)--V 0.454128 0.533447 + 31 (A1)--V 0.491131 0.640100 + 32 (E)--V 0.530474 0.667352 + 33 (E)--V 0.530474 0.667352 + 34 (A1)--V 0.615634 1.547216 + 35 (E)--V 0.649236 1.409657 + 36 (E)--V 0.649236 1.409657 + 37 (A1)--V 0.714611 1.694936 + 38 (E)--V 0.771697 1.108829 + 39 (E)--V 0.771697 1.108829 + 40 (A1)--V 0.876487 1.744323 + 41 (E)--V 0.974872 2.094022 + 42 (E)--V 0.974872 2.094022 + 43 (A1)--V 1.101026 1.770276 + 44 (E)--V 1.330527 2.102860 + 45 (E)--V 1.330527 2.102860 + 46 (A2)--V 1.784901 2.125995 + 47 (E)--V 1.871328 2.221157 + 48 (E)--V 1.871328 2.221157 + 49 (A1)--V 1.957206 2.322395 + 50 (E)--V 2.079488 2.431912 + 51 (E)--V 2.079488 2.431912 + 52 (A1)--V 2.118786 2.911097 + 53 (E)--V 2.291097 3.229818 + 54 (E)--V 2.291097 3.229818 + Total kinetic energy from orbitals= 2.915906465250D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.52891 -470.06086 -167.72940 -156.79542 + 2 H(1) 0.00656 29.30287 10.45599 9.77439 + 3 H(1) 0.00656 29.30287 10.45599 9.77439 + 4 H(1) 0.00656 29.30287 10.45599 9.77439 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.671839 -0.671839 1.343679 + 2 Atom -0.016289 0.009805 0.006483 + 3 Atom 0.003282 -0.009765 0.006483 + 4 Atom 0.003282 -0.009765 0.006483 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.011094 + 3 Atom -0.011299 -0.009607 0.005547 + 4 Atom 0.011299 0.009607 0.005547 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6718 71.271 25.431 23.774 0.9147 -0.4041 0.0000 + 1 Si(29) Bbb -0.6718 71.271 25.431 23.774 0.4041 0.9147 0.0000 + Bcc 1.3437 -142.543 -50.863 -47.547 0.0000 0.0000 1.0000 + + Baa -0.0163 -8.691 -3.101 -2.899 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.0000 0.6527 0.7577 + Bcc 0.0194 10.330 3.686 3.446 0.0000 0.7577 -0.6527 + + Baa -0.0163 -8.691 -3.101 -2.899 0.5000 0.8660 0.0000 + 3 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.5652 -0.3263 0.7577 + Bcc 0.0194 10.330 3.686 3.446 0.6561 -0.3788 -0.6527 + + Baa -0.0163 -8.691 -3.101 -2.899 -0.5000 0.8660 0.0000 + 4 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 -0.5652 -0.3263 0.7577 + Bcc 0.0194 10.330 3.686 3.446 0.6561 0.3788 0.6527 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:20:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H3Si1(2)\LOOS\05-Ap + r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gf + print\\G2\\0,2\Si\X,1,1.\H,1,1.48480778,2,107.89090342\H,1,1.48480778, + 2,107.89090342,3,120.,0\H,1,1.48480778,2,107.89090342,3,-120.,0\\Versi + on=ES64L-G09RevD.01\State=2-A1\HF=-290.6244047\MP2=-290.7328949\MP3=-2 + 90.754618\PUHF=-290.6244047\PMP2-0=-290.7328949\MP4SDQ=-290.7591534\CC + SD=-290.7603261\CCSD(T)=-290.763186\RMSD=4.049e-09\PG=C03V [C3(Si1),3S + GV(H1)]\\@ + + + THERE'S A SUCKER BORN EVERY MINUTE + + -- PHINEAS TAYLOR (P.T.) BARNUM + Job cpu time: 0 days 0 hours 0 minutes 24.5 seconds. + File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:20:37 2019. diff --git a/G09/Small_core/Molecules/avdz/SiH3.xyz b/G09/Small_core/Molecules/avdz/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Small_core/Molecules/avdz/SiH4.inp b/G09/Small_core/Molecules/avdz/SiH4.inp new file mode 100644 index 0000000..02a6ac5 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Small_core/Molecules/avdz/SiH4.out b/G09/Small_core/Molecules/avdz/SiH4.out new file mode 100644 index 0000000..1a9a17b --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH4.out @@ -0,0 +1,3095 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH4.inp + Output=SiH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7850.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7851. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 17:20:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + H 1 R + H 1 R 2 109.47122 + H 1 R 2 109.47122 3 120. 0 + H 1 R 2 109.47122 3 -120. 0 + Variables: + R 1.48242 + + 3 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 3 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 28 1 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 17:20:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.482420 + 3 1 0 1.397639 0.000000 -0.494140 + 4 1 0 -0.698819 -1.210391 -0.494140 + 5 1 0 -0.698819 1.210391 -0.494140 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 H 1.482420 0.000000 + 3 H 1.482420 2.420781 0.000000 + 4 H 1.482420 2.420781 2.420781 0.000000 + 5 H 1.482420 2.420781 2.420781 2.420781 0.000000 + Stoichiometry H4Si + Framework group TD[O(Si),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.855876 0.855876 0.855876 + 3 1 0 -0.855876 -0.855876 0.855876 + 4 1 0 -0.855876 0.855876 -0.855876 + 5 1 0 0.855876 -0.855876 -0.855876 + --------------------------------------------------------------------- + Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698 + Leave Link 202 at Fri Apr 5 17:20:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 81 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.8230000000D-01 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 1.617370308717 1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 1.617370308717 1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 1.617370308717 1.617370308717 1.617370308717 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 1.617370308717 1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 1.617370308717 1.617370308717 1.617370308717 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 -1.617370308717 -1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 -1.617370308717 -1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 -1.617370308717 -1.617370308717 1.617370308717 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 -1.617370308717 -1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 -1.617370308717 -1.617370308717 1.617370308717 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 3 bf 46 - 46 -1.617370308717 1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 23 S 1 bf 47 - 47 -1.617370308717 1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 1 bf 48 - 48 -1.617370308717 1.617370308717 -1.617370308717 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 25 P 1 bf 49 - 51 -1.617370308717 1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 26 P 1 bf 52 - 54 -1.617370308717 1.617370308717 -1.617370308717 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 27 S 3 bf 55 - 55 1.617370308717 -1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 28 S 1 bf 56 - 56 1.617370308717 -1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 1 bf 57 - 57 1.617370308717 -1.617370308717 -1.617370308717 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 30 P 1 bf 58 - 60 1.617370308717 -1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 31 P 1 bf 61 - 63 1.617370308717 -1.617370308717 -1.617370308717 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A symmetry. + There are 15 symmetry adapted cartesian basis functions of B1 symmetry. + There are 15 symmetry adapted cartesian basis functions of B2 symmetry. + There are 15 symmetry adapted cartesian basis functions of B3 symmetry. + There are 18 symmetry adapted basis functions of A symmetry. + There are 15 symmetry adapted basis functions of B1 symmetry. + There are 15 symmetry adapted basis functions of B2 symmetry. + There are 15 symmetry adapted basis functions of B3 symmetry. + 63 basis functions, 125 primitive gaussians, 65 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 21.3018226145 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 17:20:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 63 RedAO= T EigKep= 3.80D-04 NBF= 18 15 15 15 + NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 18 15 15 15 + Leave Link 302 at Fri Apr 5 17:20:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 17:20:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -291.018596019029 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) + (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) + (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) + (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) + (E) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 17:20:38 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2940622. + IVT= 33023 IEndB= 33023 NGot= 33554432 MDV= 32496985 + LenX= 32496985 LenY= 32492319 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -291.218938207886 + DIIS: error= 3.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -291.218938207886 IErMin= 1 ErrMin= 3.01D-02 + ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-02 BMatP= 3.42D-02 + IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.554 Goal= None Shift= 0.000 + GapD= 0.554 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.81D-03 MaxDP=1.89D-01 OVMax= 4.44D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -291.242585940044 Delta-E= -0.023647732158 Rises=F Damp=F + DIIS: error= 2.45D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -291.242585940044 IErMin= 2 ErrMin= 2.45D-03 + ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 3.42D-02 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 + Coeff-Com: -0.576D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.562D-01 0.106D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=1.40D-03 MaxDP=3.20D-02 DE=-2.36D-02 OVMax= 8.24D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -291.243175301894 Delta-E= -0.000589361850 Rises=F Damp=F + DIIS: error= 7.52D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -291.243175301894 IErMin= 3 ErrMin= 7.52D-04 + ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 3.60D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03 + Coeff-Com: 0.610D-02-0.194D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.605D-02-0.193D+00 0.119D+01 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=3.37D-04 MaxDP=7.68D-03 DE=-5.89D-04 OVMax= 2.91D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -291.243219043498 Delta-E= -0.000043741604 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -291.243219043498 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 1.42D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: 0.440D-03-0.240D-01-0.812D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.439D-03-0.240D-01-0.810D-01 0.110D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=4.80D-05 MaxDP=1.07D-03 DE=-4.37D-05 OVMax= 7.24D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -291.243221147404 Delta-E= -0.000002103906 Rises=F Damp=F + DIIS: error= 2.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -291.243221147404 IErMin= 5 ErrMin= 2.69D-05 + ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 6.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01 + Coeff: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=5.72D-06 MaxDP=6.83D-05 DE=-2.10D-06 OVMax= 1.40D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -291.243221212881 Delta-E= -0.000000065478 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -291.243221212881 IErMin= 6 ErrMin= 3.19D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01 + Coeff: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=1.85D-06 MaxDP=2.64D-05 DE=-6.55D-08 OVMax= 1.48D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -291.243221213770 Delta-E= -0.000000000889 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -291.243221213770 IErMin= 7 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00 + Coeff-Com: 0.117D+01 + Coeff: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00 + Coeff: 0.117D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.59D-06 DE=-8.89D-10 OVMax= 1.09D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -291.243221213774 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.24D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -291.243221213774 IErMin= 8 ErrMin= 1.24D-08 + ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-15 BMatP= 1.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01 + Coeff-Com: -0.133D+00 0.112D+01 + Coeff: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01 + Coeff: -0.133D+00 0.112D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=7.19D-09 MaxDP=6.41D-08 DE=-3.87D-12 OVMax= 5.57D-08 + + SCF Done: E(ROHF) = -291.243221214 A.U. after 8 cycles + NFock= 8 Conv=0.72D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.911756908893D+02 PE=-7.366220196004D+02 EE= 1.329012848829D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 17:20:39 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.17D-06 + Largest core mixing into a valence orbital is 3.30D-06 + Largest valence mixing into a core orbital is 4.17D-06 + Largest core mixing into a valence orbital is 3.30D-06 + Range of M.O.s used for correlation: 2 63 + NBasis= 63 NAE= 9 NBE= 9 NFC= 1 NFV= 0 + NROrb= 62 NOA= 8 NOB= 8 NVA= 54 NVB= 54 + + **** Warning!!: The largest alpha MO coefficient is 0.33054333D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.33054333D+02 + + Singles contribution to E2= -0.2382327432D-15 + Leave Link 801 at Fri Apr 5 17:20:39 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33288329 + LASXX= 214438 LTotXX= 214438 LenRXX= 443038 + LTotAB= 228600 MaxLAS= 467232 LenRXY= 0 + NonZer= 657476 LenScr= 1441792 LnRSAI= 467232 + LnScr1= 1310720 LExtra= 0 Total= 3662782 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 33288329 + LASXX= 214438 LTotXX= 214438 LenRXX= 388270 + LTotAB= 173832 MaxLAS= 467232 LenRXY= 0 + NonZer= 602708 LenScr= 1441792 LnRSAI= 467232 + LnScr1= 1310720 LExtra= 0 Total= 3608014 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3503675007D-02 E2= -0.7886353465D-02 + alpha-beta T2 = 0.4701905989D-01 E2= -0.1155727550D+00 + beta-beta T2 = 0.3503675007D-02 E2= -0.7886353465D-02 + ANorm= 0.1026657884D+01 + E2 = -0.1313454619D+00 EUMP2 = -0.29137456667570D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29124322121D+03 E(PMP2)= -0.29137456668D+03 + Leave Link 804 at Fri Apr 5 17:20:40 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2860557. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.27719144D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.7767235D-02 conv= 1.00D-05. + RLE energy= -0.1290775077 + E3= -0.25411341D-01 EROMP3= -0.29139997802D+03 + E4(SDQ)= -0.50409748D-02 ROMP4(SDQ)= -0.29140501899D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12903766 E(Corr)= -291.37225887 + NORM(A)= 0.10255595D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.7072049D-01 conv= 1.00D-05. + RLE energy= -0.1333525158 + DE(Corr)= -0.15404332 E(CORR)= -291.39726453 Delta=-2.50D-02 + NORM(A)= 0.10274568D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.3695988D-01 conv= 1.00D-05. + RLE energy= -0.1467464302 + DE(Corr)= -0.15510798 E(CORR)= -291.39832920 Delta=-1.06D-03 + NORM(A)= 0.10343241D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3117649D-01 conv= 1.00D-05. + RLE energy= -0.1569141220 + DE(Corr)= -0.15856946 E(CORR)= -291.40179067 Delta=-3.46D-03 + NORM(A)= 0.10405276D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.7536511D-02 conv= 1.00D-05. + RLE energy= -0.1627637097 + DE(Corr)= -0.16126750 E(CORR)= -291.40448871 Delta=-2.70D-03 + NORM(A)= 0.10444026D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.1906561D-03 conv= 1.00D-05. + RLE energy= -0.1627530510 + DE(Corr)= -0.16276127 E(CORR)= -291.40598248 Delta=-1.49D-03 + NORM(A)= 0.10444044D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.4839411D-04 conv= 1.00D-05. + RLE energy= -0.1627594795 + DE(Corr)= -0.16275864 E(CORR)= -291.40597985 Delta= 2.63D-06 + NORM(A)= 0.10444121D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 8.3101666D-05 conv= 1.00D-05. + RLE energy= -0.1627613048 + DE(Corr)= -0.16276063 E(CORR)= -291.40598184 Delta=-1.99D-06 + NORM(A)= 0.10444137D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.4873794D-05 conv= 1.00D-05. + RLE energy= -0.1627609556 + DE(Corr)= -0.16276103 E(CORR)= -291.40598225 Delta=-4.07D-07 + NORM(A)= 0.10444136D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 7.1179027D-06 conv= 1.00D-05. + RLE energy= -0.1627609885 + DE(Corr)= -0.16276098 E(CORR)= -291.40598220 Delta= 5.12D-08 + NORM(A)= 0.10444136D+01 + CI/CC converged in 10 iterations to DelEn= 5.12D-08 Conv= 1.00D-07 ErrA1= 7.12D-06 Conv= 1.00D-05 + Largest amplitude= 2.02D-02 + Time for triples= 52.56 seconds. + T4(CCSD)= -0.32319250D-02 + T5(CCSD)= 0.62968993D-04 + CCSD(T)= -0.29140915115D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:24:47 2019, MaxMem= 33554432 cpu: 60.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) + (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) + (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) + (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) + (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) + (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919 + Alpha occ. eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457 + Alpha virt. eigenvalues -- 0.03723 0.06085 0.06085 0.06085 0.09081 + Alpha virt. eigenvalues -- 0.09081 0.09081 0.16643 0.19159 0.19159 + Alpha virt. eigenvalues -- 0.19159 0.19978 0.19978 0.28985 0.36112 + Alpha virt. eigenvalues -- 0.36112 0.36112 0.38129 0.38129 0.38129 + Alpha virt. eigenvalues -- 0.44421 0.44421 0.44421 0.50181 0.50181 + Alpha virt. eigenvalues -- 0.58114 0.58114 0.58114 0.61783 0.66062 + Alpha virt. eigenvalues -- 0.66062 0.66062 0.74047 0.84486 0.84486 + Alpha virt. eigenvalues -- 0.98612 0.98612 0.98612 1.09253 1.36380 + Alpha virt. eigenvalues -- 1.36380 1.36380 1.78873 1.78873 1.78873 + Alpha virt. eigenvalues -- 1.99802 1.99802 1.99802 2.14044 2.14044 + Alpha virt. eigenvalues -- 2.15406 2.30456 2.30456 2.30456 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919 + 1 1 Si 1S 1.00084 -0.26459 0.00000 0.00000 0.00000 + 2 2S -0.00308 1.03327 0.00000 0.00000 0.00000 + 3 3S 0.00080 0.03703 0.00000 0.00000 0.00000 + 4 4S -0.00064 -0.00820 0.00000 0.00000 0.00000 + 5 5S 0.00092 0.02311 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99424 + 7 6PY 0.00000 0.00000 0.99424 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.99424 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.02077 + 10 7PY 0.00000 0.00000 0.02077 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.02077 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00646 + 13 8PY 0.00000 0.00000 0.00646 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00646 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00166 + 16 9PY 0.00000 0.00000 0.00166 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00166 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00091 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00091 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00091 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00210 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00210 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00210 0.00000 + 28 2 H 1S -0.00003 0.00000 0.00108 0.00108 0.00108 + 29 2S -0.00002 -0.00373 -0.00702 -0.00702 -0.00702 + 30 3S -0.00018 -0.00454 -0.00187 -0.00187 -0.00187 + 31 4PX 0.00003 0.00011 -0.00033 -0.00033 -0.00028 + 32 4PY 0.00003 0.00011 -0.00028 -0.00033 -0.00033 + 33 4PZ 0.00003 0.00011 -0.00033 -0.00028 -0.00033 + 34 5PX 0.00002 0.00136 0.00187 0.00187 0.00129 + 35 5PY 0.00002 0.00136 0.00129 0.00187 0.00187 + 36 5PZ 0.00002 0.00136 0.00187 0.00129 0.00187 + 37 3 H 1S -0.00003 0.00000 -0.00108 0.00108 -0.00108 + 38 2S -0.00002 -0.00373 0.00702 -0.00702 0.00702 + 39 3S -0.00018 -0.00454 0.00187 -0.00187 0.00187 + 40 4PX -0.00003 -0.00011 -0.00033 0.00033 -0.00028 + 41 4PY -0.00003 -0.00011 -0.00028 0.00033 -0.00033 + 42 4PZ 0.00003 0.00011 0.00033 -0.00028 0.00033 + 43 5PX -0.00002 -0.00136 0.00187 -0.00187 0.00129 + 44 5PY -0.00002 -0.00136 0.00129 -0.00187 0.00187 + 45 5PZ 0.00002 0.00136 -0.00187 0.00129 -0.00187 + 46 4 H 1S -0.00003 0.00000 0.00108 -0.00108 -0.00108 + 47 2S -0.00002 -0.00373 -0.00702 0.00702 0.00702 + 48 3S -0.00018 -0.00454 -0.00187 0.00187 0.00187 + 49 4PX -0.00003 -0.00011 0.00033 -0.00033 -0.00028 + 50 4PY 0.00003 0.00011 -0.00028 0.00033 0.00033 + 51 4PZ -0.00003 -0.00011 0.00033 -0.00028 -0.00033 + 52 5PX -0.00002 -0.00136 -0.00187 0.00187 0.00129 + 53 5PY 0.00002 0.00136 0.00129 -0.00187 -0.00187 + 54 5PZ -0.00002 -0.00136 -0.00187 0.00129 0.00187 + 55 5 H 1S -0.00003 0.00000 -0.00108 -0.00108 0.00108 + 56 2S -0.00002 -0.00373 0.00702 0.00702 -0.00702 + 57 3S -0.00018 -0.00454 0.00187 0.00187 -0.00187 + 58 4PX 0.00003 0.00011 0.00033 0.00033 -0.00028 + 59 4PY -0.00003 -0.00011 -0.00028 -0.00033 0.00033 + 60 4PZ -0.00003 -0.00011 -0.00033 -0.00028 0.00033 + 61 5PX 0.00002 0.00136 -0.00187 -0.00187 0.00129 + 62 5PY -0.00002 -0.00136 0.00129 0.00187 -0.00187 + 63 5PZ -0.00002 -0.00136 0.00187 0.00129 -0.00187 + 6 7 8 9 10 + (A1)--O (T2)--O (T2)--O (T2)--O (A1)--V + Eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457 0.03723 + 1 1 Si 1S 0.05563 0.00000 0.00000 0.00000 0.01561 + 2 2S -0.22493 0.00000 0.00000 0.00000 -0.01908 + 3 3S 0.40742 0.00000 0.00000 0.00000 0.22517 + 4 4S 0.16380 0.00000 0.00000 0.00000 -0.99511 + 5 5S -0.01956 0.00000 0.00000 0.00000 5.44390 + 6 6PX 0.00000 -0.15937 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 -0.15937 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.15937 0.00000 + 9 7PX 0.00000 0.33433 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.33433 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.33433 0.00000 + 12 8PX 0.00000 0.19797 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.19797 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.19797 0.00000 + 15 9PX 0.00000 -0.01201 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.01201 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 -0.01201 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.09165 0.00000 0.00000 + 20 10D-1 0.00000 0.09165 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.09165 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.01873 0.00000 0.00000 + 25 11D-1 0.00000 0.01873 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.01873 0.00000 + 28 2 H 1S 0.17326 0.22308 0.22308 0.22308 0.00208 + 29 2S 0.07776 0.10961 0.10961 0.10961 0.13943 + 30 3S 0.00439 0.00897 0.00897 0.00897 -1.60927 + 31 4PX -0.00998 -0.00366 -0.00852 -0.00852 -0.00299 + 32 4PY -0.00998 -0.00852 -0.00366 -0.00852 -0.00299 + 33 4PZ -0.00998 -0.00852 -0.00852 -0.00366 -0.00299 + 34 5PX -0.00503 -0.00084 0.00202 0.00202 -0.03984 + 35 5PY -0.00503 0.00202 -0.00084 0.00202 -0.03984 + 36 5PZ -0.00503 0.00202 0.00202 -0.00084 -0.03984 + 37 3 H 1S 0.17326 -0.22308 -0.22308 0.22308 0.00208 + 38 2S 0.07776 -0.10961 -0.10961 0.10961 0.13943 + 39 3S 0.00439 -0.00897 -0.00897 0.00897 -1.60927 + 40 4PX 0.00998 -0.00366 -0.00852 0.00852 0.00299 + 41 4PY 0.00998 -0.00852 -0.00366 0.00852 0.00299 + 42 4PZ -0.00998 0.00852 0.00852 -0.00366 -0.00299 + 43 5PX 0.00503 -0.00084 0.00202 -0.00202 0.03984 + 44 5PY 0.00503 0.00202 -0.00084 -0.00202 0.03984 + 45 5PZ -0.00503 -0.00202 -0.00202 -0.00084 -0.03984 + 46 4 H 1S 0.17326 -0.22308 0.22308 -0.22308 0.00208 + 47 2S 0.07776 -0.10961 0.10961 -0.10961 0.13943 + 48 3S 0.00439 -0.00897 0.00897 -0.00897 -1.60927 + 49 4PX 0.00998 -0.00366 0.00852 -0.00852 0.00299 + 50 4PY -0.00998 0.00852 -0.00366 0.00852 -0.00299 + 51 4PZ 0.00998 -0.00852 0.00852 -0.00366 0.00299 + 52 5PX 0.00503 -0.00084 -0.00202 0.00202 0.03984 + 53 5PY -0.00503 -0.00202 -0.00084 -0.00202 -0.03984 + 54 5PZ 0.00503 0.00202 -0.00202 -0.00084 0.03984 + 55 5 H 1S 0.17326 0.22308 -0.22308 -0.22308 0.00208 + 56 2S 0.07776 0.10961 -0.10961 -0.10961 0.13943 + 57 3S 0.00439 0.00897 -0.00897 -0.00897 -1.60927 + 58 4PX -0.00998 -0.00366 0.00852 0.00852 -0.00299 + 59 4PY 0.00998 0.00852 -0.00366 -0.00852 0.00299 + 60 4PZ 0.00998 0.00852 -0.00852 -0.00366 0.00299 + 61 5PX -0.00503 -0.00084 -0.00202 -0.00202 -0.03984 + 62 5PY 0.00503 -0.00202 -0.00084 0.00202 0.03984 + 63 5PZ 0.00503 -0.00202 0.00202 -0.00084 0.03984 + 11 12 13 14 15 + (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.06085 0.06085 0.06085 0.09081 0.09081 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00807 0.00000 0.00000 + 7 6PY 0.00807 0.00000 0.00000 0.04869 0.00000 + 8 6PZ 0.00000 0.00807 0.00000 0.00000 0.04869 + 9 7PX 0.00000 0.00000 -0.02993 0.00000 0.00000 + 10 7PY -0.02993 0.00000 0.00000 -0.15107 0.00000 + 11 7PZ 0.00000 -0.02993 0.00000 0.00000 -0.15107 + 12 8PX 0.00000 0.00000 -0.57062 0.00000 0.00000 + 13 8PY -0.57062 0.00000 0.00000 -1.47507 0.00000 + 14 8PZ 0.00000 -0.57062 0.00000 0.00000 -1.47507 + 15 9PX 0.00000 0.00000 2.45114 0.00000 0.00000 + 16 9PY 2.45114 0.00000 0.00000 -2.76205 0.00000 + 17 9PZ 0.00000 2.45114 0.00000 0.00000 -2.76205 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 -0.08587 0.00000 0.00000 -0.02568 0.00000 + 20 10D-1 0.00000 0.00000 -0.08587 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 -0.08587 0.00000 0.00000 -0.02568 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 -0.00978 0.00000 0.00000 -0.38091 0.00000 + 25 11D-1 0.00000 0.00000 -0.00978 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 -0.00978 0.00000 0.00000 -0.38091 + 28 2 H 1S -0.04118 -0.04118 -0.04118 -0.01189 -0.01189 + 29 2S 0.16008 0.16008 0.16008 0.61383 0.61383 + 30 3S -1.39400 -1.39400 -1.39400 3.59139 3.59139 + 31 4PX -0.00089 -0.00089 0.00226 0.00579 0.00579 + 32 4PY 0.00226 -0.00089 -0.00089 0.00081 0.00579 + 33 4PZ -0.00089 0.00226 -0.00089 0.00579 0.00081 + 34 5PX -0.06582 -0.06582 -0.01680 -0.14208 -0.14208 + 35 5PY -0.01680 -0.06582 -0.06582 -0.09114 -0.14208 + 36 5PZ -0.06582 -0.01680 -0.06582 -0.14208 -0.09114 + 37 3 H 1S 0.04118 -0.04118 0.04118 0.01189 -0.01189 + 38 2S -0.16008 0.16008 -0.16008 -0.61383 0.61383 + 39 3S 1.39400 -1.39400 1.39400 -3.59139 3.59139 + 40 4PX -0.00089 0.00089 0.00226 0.00579 -0.00579 + 41 4PY 0.00226 0.00089 -0.00089 0.00081 -0.00579 + 42 4PZ 0.00089 0.00226 0.00089 -0.00579 0.00081 + 43 5PX -0.06582 0.06582 -0.01680 -0.14208 0.14208 + 44 5PY -0.01680 0.06582 -0.06582 -0.09114 0.14208 + 45 5PZ 0.06582 -0.01680 0.06582 0.14208 -0.09114 + 46 4 H 1S -0.04118 0.04118 0.04118 -0.01189 0.01189 + 47 2S 0.16008 -0.16008 -0.16008 0.61383 -0.61383 + 48 3S -1.39400 1.39400 1.39400 3.59139 -3.59139 + 49 4PX 0.00089 -0.00089 0.00226 -0.00579 0.00579 + 50 4PY 0.00226 0.00089 0.00089 0.00081 -0.00579 + 51 4PZ 0.00089 0.00226 -0.00089 -0.00579 0.00081 + 52 5PX 0.06582 -0.06582 -0.01680 0.14208 -0.14208 + 53 5PY -0.01680 0.06582 0.06582 -0.09114 0.14208 + 54 5PZ 0.06582 -0.01680 -0.06582 0.14208 -0.09114 + 55 5 H 1S 0.04118 0.04118 -0.04118 0.01189 0.01189 + 56 2S -0.16008 -0.16008 0.16008 -0.61383 -0.61383 + 57 3S 1.39400 1.39400 -1.39400 -3.59139 -3.59139 + 58 4PX 0.00089 0.00089 0.00226 -0.00579 -0.00579 + 59 4PY 0.00226 -0.00089 0.00089 0.00081 0.00579 + 60 4PZ -0.00089 0.00226 0.00089 0.00579 0.00081 + 61 5PX 0.06582 0.06582 -0.01680 0.14208 0.14208 + 62 5PY -0.01680 -0.06582 0.06582 -0.09114 -0.14208 + 63 5PZ -0.06582 -0.01680 0.06582 -0.14208 -0.09114 + 16 17 18 19 20 + (T2)--V (A1)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.09081 0.16643 0.19159 0.19159 0.19159 + 1 1 Si 1S 0.00000 -0.02145 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.22302 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.10019 0.00000 0.00000 0.00000 + 4 4S 0.00000 -5.15129 0.00000 0.00000 0.00000 + 5 5S 0.00000 12.06502 0.00000 0.00000 0.00000 + 6 6PX 0.04869 0.00000 0.00000 0.00000 0.08415 + 7 6PY 0.00000 0.00000 0.08415 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.08415 0.00000 + 9 7PX -0.15107 0.00000 0.00000 0.00000 -0.15431 + 10 7PY 0.00000 0.00000 -0.15431 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 -0.15431 0.00000 + 12 8PX -1.47507 0.00000 0.00000 0.00000 -0.19173 + 13 8PY 0.00000 0.00000 -0.19173 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 -0.19173 0.00000 + 15 9PX -2.76205 0.00000 0.00000 0.00000 2.36938 + 16 9PY 0.00000 0.00000 2.36938 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 2.36938 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.11493 0.00000 0.00000 + 20 10D-1 -0.02568 0.00000 0.00000 0.00000 0.11493 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.11493 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.90322 0.00000 0.00000 + 25 11D-1 -0.38091 0.00000 0.00000 0.00000 0.90322 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.90322 0.00000 + 28 2 H 1S -0.01189 0.01477 0.10173 0.10173 0.10173 + 29 2S 0.61383 0.55609 -0.12002 -0.12002 -0.12002 + 30 3S 3.59139 -2.57507 -2.25516 -2.25516 -2.25516 + 31 4PX 0.00081 0.00692 0.00192 0.00192 -0.01247 + 32 4PY 0.00579 0.00692 -0.01247 0.00192 0.00192 + 33 4PZ 0.00579 0.00692 0.00192 -0.01247 0.00192 + 34 5PX -0.09114 -0.15652 0.05762 0.05762 0.03769 + 35 5PY -0.14208 -0.15652 0.03769 0.05762 0.05762 + 36 5PZ -0.14208 -0.15652 0.05762 0.03769 0.05762 + 37 3 H 1S 0.01189 0.01477 -0.10173 0.10173 -0.10173 + 38 2S -0.61383 0.55609 0.12002 -0.12002 0.12002 + 39 3S -3.59139 -2.57507 2.25516 -2.25516 2.25516 + 40 4PX 0.00081 -0.00692 0.00192 -0.00192 -0.01247 + 41 4PY 0.00579 -0.00692 -0.01247 -0.00192 0.00192 + 42 4PZ -0.00579 0.00692 -0.00192 -0.01247 -0.00192 + 43 5PX -0.09114 0.15652 0.05762 -0.05762 0.03769 + 44 5PY -0.14208 0.15652 0.03769 -0.05762 0.05762 + 45 5PZ 0.14208 -0.15652 -0.05762 0.03769 -0.05762 + 46 4 H 1S 0.01189 0.01477 0.10173 -0.10173 -0.10173 + 47 2S -0.61383 0.55609 -0.12002 0.12002 0.12002 + 48 3S -3.59139 -2.57507 -2.25516 2.25516 2.25516 + 49 4PX 0.00081 -0.00692 -0.00192 0.00192 -0.01247 + 50 4PY -0.00579 0.00692 -0.01247 -0.00192 -0.00192 + 51 4PZ 0.00579 -0.00692 -0.00192 -0.01247 0.00192 + 52 5PX -0.09114 0.15652 -0.05762 0.05762 0.03769 + 53 5PY 0.14208 -0.15652 0.03769 -0.05762 -0.05762 + 54 5PZ -0.14208 0.15652 -0.05762 0.03769 0.05762 + 55 5 H 1S -0.01189 0.01477 -0.10173 -0.10173 0.10173 + 56 2S 0.61383 0.55609 0.12002 0.12002 -0.12002 + 57 3S 3.59139 -2.57507 2.25516 2.25516 -2.25516 + 58 4PX 0.00081 0.00692 -0.00192 -0.00192 -0.01247 + 59 4PY -0.00579 -0.00692 -0.01247 0.00192 -0.00192 + 60 4PZ -0.00579 -0.00692 0.00192 -0.01247 -0.00192 + 61 5PX -0.09114 -0.15652 -0.05762 -0.05762 0.03769 + 62 5PY 0.14208 0.15652 0.03769 0.05762 -0.05762 + 63 5PZ 0.14208 0.15652 0.05762 0.03769 -0.05762 + 21 22 23 24 25 + (E)--V (E)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.19978 0.19978 0.28985 0.36112 0.36112 + 1 1 Si 1S 0.00000 0.00000 0.03322 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.15455 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.25801 0.00000 0.00000 + 4 4S 0.00000 0.00000 -1.85391 0.00000 0.00000 + 5 5S 0.00000 0.00000 5.48902 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.08740 + 8 6PZ 0.00000 0.00000 0.00000 0.08740 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.12318 + 11 7PZ 0.00000 0.00000 0.00000 -0.12318 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 7.10826 + 14 8PZ 0.00000 0.00000 0.00000 7.10826 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.86259 + 17 9PZ 0.00000 0.00000 0.00000 0.86259 0.00000 + 18 10D 0 0.07727 -0.06141 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.16190 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.06141 0.07727 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.16190 0.00000 + 23 11D 0 1.19254 -0.94771 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 2.43186 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.94771 1.19254 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 2.43186 0.00000 + 28 2 H 1S 0.00000 0.00000 -0.14446 -0.04616 -0.04616 + 29 2S 0.00000 0.00000 -0.43154 -4.03420 -4.03420 + 30 3S 0.00000 0.00000 -0.90843 -1.77582 -1.77582 + 31 4PX 0.00260 0.01744 0.00546 0.00546 0.00546 + 32 4PY -0.01641 -0.00647 0.00546 0.00546 0.00829 + 33 4PZ 0.01381 -0.01097 0.00546 0.00829 0.00546 + 34 5PX -0.03608 -0.24215 -0.27367 0.72368 0.72368 + 35 5PY 0.22775 0.08983 -0.27367 0.72368 0.50768 + 36 5PZ -0.19167 0.15232 -0.27367 0.50768 0.72368 + 37 3 H 1S 0.00000 0.00000 -0.14446 -0.04616 0.04616 + 38 2S 0.00000 0.00000 -0.43154 -4.03420 4.03420 + 39 3S 0.00000 0.00000 -0.90843 -1.77582 1.77582 + 40 4PX -0.00260 -0.01744 -0.00546 -0.00546 0.00546 + 41 4PY 0.01641 0.00647 -0.00546 -0.00546 0.00829 + 42 4PZ 0.01381 -0.01097 0.00546 0.00829 -0.00546 + 43 5PX 0.03608 0.24215 0.27367 -0.72368 0.72368 + 44 5PY -0.22775 -0.08983 0.27367 -0.72368 0.50768 + 45 5PZ -0.19167 0.15232 -0.27367 0.50768 -0.72368 + 46 4 H 1S 0.00000 0.00000 -0.14446 0.04616 -0.04616 + 47 2S 0.00000 0.00000 -0.43154 4.03420 -4.03420 + 48 3S 0.00000 0.00000 -0.90843 1.77582 -1.77582 + 49 4PX -0.00260 -0.01744 -0.00546 0.00546 -0.00546 + 50 4PY -0.01641 -0.00647 0.00546 -0.00546 0.00829 + 51 4PZ -0.01381 0.01097 -0.00546 0.00829 -0.00546 + 52 5PX 0.03608 0.24215 0.27367 0.72368 -0.72368 + 53 5PY 0.22775 0.08983 -0.27367 -0.72368 0.50768 + 54 5PZ 0.19167 -0.15232 0.27367 0.50768 -0.72368 + 55 5 H 1S 0.00000 0.00000 -0.14446 0.04616 0.04616 + 56 2S 0.00000 0.00000 -0.43154 4.03420 4.03420 + 57 3S 0.00000 0.00000 -0.90843 1.77582 1.77582 + 58 4PX 0.00260 0.01744 0.00546 -0.00546 -0.00546 + 59 4PY 0.01641 0.00647 -0.00546 0.00546 0.00829 + 60 4PZ -0.01381 0.01097 -0.00546 0.00829 0.00546 + 61 5PX -0.03608 -0.24215 -0.27367 -0.72368 -0.72368 + 62 5PY -0.22775 -0.08983 0.27367 0.72368 0.50768 + 63 5PZ 0.19167 -0.15232 0.27367 0.50768 0.72368 + 26 27 28 29 30 + (T2)--V (T2)--V (T2)--V (T2)--V (T1)--V + Eigenvalues -- 0.36112 0.38129 0.38129 0.38129 0.44421 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.08740 0.00000 -0.10650 0.00000 0.00000 + 7 6PY 0.00000 -0.10650 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.10650 0.00000 + 9 7PX -0.12318 0.00000 0.23314 0.00000 0.00000 + 10 7PY 0.00000 0.23314 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.23314 0.00000 + 12 8PX 7.10826 0.00000 1.70650 0.00000 0.00000 + 13 8PY 0.00000 1.70650 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 1.70650 0.00000 + 15 9PX 0.86259 0.00000 0.84281 0.00000 0.00000 + 16 9PY 0.00000 0.84281 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.84281 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 -0.06845 0.00000 0.00000 0.00000 + 20 10D-1 0.16190 0.00000 -0.06845 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 -0.06845 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 2.49637 0.00000 0.00000 0.00000 + 25 11D-1 2.43186 0.00000 2.49637 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 2.49637 0.00000 + 28 2 H 1S -0.04616 -0.01845 -0.01845 -0.01845 0.00000 + 29 2S -4.03420 -1.84731 -1.84731 -1.84731 0.00000 + 30 3S -1.77582 -0.54172 -0.54172 -0.54172 0.00000 + 31 4PX 0.00829 0.00581 0.00074 0.00581 0.00000 + 32 4PY 0.00546 0.00074 0.00581 0.00581 -0.01191 + 33 4PZ 0.00546 0.00581 0.00581 0.00074 0.01191 + 34 5PX 0.50768 -0.31752 0.12358 -0.31752 0.00000 + 35 5PY 0.72368 0.12358 -0.31752 -0.31752 0.54558 + 36 5PZ 0.72368 -0.31752 -0.31752 0.12358 -0.54558 + 37 3 H 1S 0.04616 0.01845 0.01845 -0.01845 0.00000 + 38 2S 4.03420 1.84731 1.84731 -1.84731 0.00000 + 39 3S 1.77582 0.54172 0.54172 -0.54172 0.00000 + 40 4PX 0.00829 0.00581 0.00074 -0.00581 0.00000 + 41 4PY 0.00546 0.00074 0.00581 -0.00581 -0.01191 + 42 4PZ -0.00546 -0.00581 -0.00581 0.00074 -0.01191 + 43 5PX 0.50768 -0.31752 0.12358 0.31752 0.00000 + 44 5PY 0.72368 0.12358 -0.31752 0.31752 0.54558 + 45 5PZ -0.72368 0.31752 0.31752 0.12358 0.54558 + 46 4 H 1S 0.04616 -0.01845 0.01845 0.01845 0.00000 + 47 2S 4.03420 -1.84731 1.84731 1.84731 0.00000 + 48 3S 1.77582 -0.54172 0.54172 0.54172 0.00000 + 49 4PX 0.00829 -0.00581 0.00074 0.00581 0.00000 + 50 4PY -0.00546 0.00074 -0.00581 -0.00581 0.01191 + 51 4PZ 0.00546 -0.00581 0.00581 0.00074 0.01191 + 52 5PX 0.50768 0.31752 0.12358 -0.31752 0.00000 + 53 5PY -0.72368 0.12358 0.31752 0.31752 -0.54558 + 54 5PZ 0.72368 0.31752 -0.31752 0.12358 -0.54558 + 55 5 H 1S -0.04616 0.01845 -0.01845 0.01845 0.00000 + 56 2S -4.03420 1.84731 -1.84731 1.84731 0.00000 + 57 3S -1.77582 0.54172 -0.54172 0.54172 0.00000 + 58 4PX 0.00829 -0.00581 0.00074 -0.00581 0.00000 + 59 4PY -0.00546 0.00074 -0.00581 0.00581 0.01191 + 60 4PZ -0.00546 0.00581 -0.00581 0.00074 -0.01191 + 61 5PX 0.50768 0.31752 0.12358 0.31752 0.00000 + 62 5PY -0.72368 0.12358 0.31752 -0.31752 -0.54558 + 63 5PZ -0.72368 -0.31752 0.31752 0.12358 0.54558 + 31 32 33 34 35 + (T1)--V (T1)--V (E)--V (E)--V (T2)--V + Eigenvalues -- 0.44421 0.44421 0.50181 0.50181 0.58114 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01441 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01540 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 7.28695 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.27126 + 18 10D 0 0.00000 0.00000 0.04329 -0.31267 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.31267 -0.04329 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.12529 + 23 11D 0 0.00000 0.00000 -0.39499 2.85262 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 2.85262 0.39499 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.55389 + 28 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00816 + 29 2S 0.00000 0.00000 0.00000 0.00000 -3.00057 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.13858 + 31 4PX -0.01191 -0.01191 0.01374 -0.00558 -0.00374 + 32 4PY 0.00000 0.01191 -0.01170 -0.00910 -0.00374 + 33 4PZ 0.01191 0.00000 -0.00203 0.01469 0.02968 + 34 5PX 0.54558 0.54558 -1.05858 0.43020 0.66455 + 35 5PY 0.00000 -0.54558 0.90186 0.70166 0.66455 + 36 5PZ -0.54558 0.00000 0.15672 -1.13186 -1.08297 + 37 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00816 + 38 2S 0.00000 0.00000 0.00000 0.00000 -3.00057 + 39 3S 0.00000 0.00000 0.00000 0.00000 0.13858 + 40 4PX -0.01191 0.01191 -0.01374 0.00558 0.00374 + 41 4PY 0.00000 -0.01191 0.01170 0.00910 0.00374 + 42 4PZ -0.01191 0.00000 -0.00203 0.01469 0.02968 + 43 5PX 0.54558 -0.54558 1.05858 -0.43020 -0.66455 + 44 5PY 0.00000 0.54558 -0.90186 -0.70166 -0.66455 + 45 5PZ 0.54558 0.00000 0.15672 -1.13186 -1.08297 + 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00816 + 47 2S 0.00000 0.00000 0.00000 0.00000 3.00057 + 48 3S 0.00000 0.00000 0.00000 0.00000 -0.13858 + 49 4PX 0.01191 -0.01191 -0.01374 0.00558 -0.00374 + 50 4PY 0.00000 -0.01191 -0.01170 -0.00910 0.00374 + 51 4PZ -0.01191 0.00000 0.00203 -0.01469 0.02968 + 52 5PX -0.54558 0.54558 1.05858 -0.43020 0.66455 + 53 5PY 0.00000 0.54558 0.90186 0.70166 -0.66455 + 54 5PZ 0.54558 0.00000 -0.15672 1.13186 -1.08297 + 55 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00816 + 56 2S 0.00000 0.00000 0.00000 0.00000 3.00057 + 57 3S 0.00000 0.00000 0.00000 0.00000 -0.13858 + 58 4PX 0.01191 0.01191 0.01374 -0.00558 0.00374 + 59 4PY 0.00000 0.01191 0.01170 0.00910 -0.00374 + 60 4PZ 0.01191 0.00000 0.00203 -0.01469 0.02968 + 61 5PX -0.54558 -0.54558 -1.05858 0.43020 -0.66455 + 62 5PY 0.00000 -0.54558 -0.90186 -0.70166 0.66455 + 63 5PZ -0.54558 0.00000 -0.15672 1.13186 -1.08297 + 36 37 38 39 40 + (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.58114 0.58114 0.61783 0.66062 0.66062 + 1 1 Si 1S 0.00000 0.00000 -0.02798 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.49760 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.49012 0.00000 0.00000 + 4 4S 0.00000 0.00000 33.05433 0.00000 0.00000 + 5 5S 0.00000 0.00000 -10.75022 0.00000 0.00000 + 6 6PX 0.00000 -0.01441 0.00000 0.00000 0.00000 + 7 6PY -0.01441 0.00000 0.00000 0.18308 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.18308 + 9 7PX 0.00000 -0.01540 0.00000 0.00000 0.00000 + 10 7PY -0.01540 0.00000 0.00000 -0.84231 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.84231 + 12 8PX 0.00000 7.28695 0.00000 0.00000 0.00000 + 13 8PY 7.28695 0.00000 0.00000 1.24203 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 1.24203 + 15 9PX 0.00000 -0.27126 0.00000 0.00000 0.00000 + 16 9PY -0.27126 0.00000 0.00000 -1.04037 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.04037 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.12529 0.00000 0.00000 0.91355 0.00000 + 20 10D-1 0.00000 0.12529 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.91355 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.55389 0.00000 0.00000 0.19835 0.00000 + 25 11D-1 0.00000 0.55389 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.19835 + 28 2 H 1S 0.00816 0.00816 -0.19676 0.12355 0.12355 + 29 2S -3.00057 -3.00057 -7.83524 -0.87352 -0.87352 + 30 3S 0.13858 0.13858 1.84471 1.02147 1.02147 + 31 4PX -0.00374 0.02968 -0.00835 0.04038 0.04038 + 32 4PY 0.02968 -0.00374 -0.00835 0.01546 0.04038 + 33 4PZ -0.00374 -0.00374 -0.00835 0.04038 0.01546 + 34 5PX 0.66455 -1.08297 1.88215 -0.20526 -0.20526 + 35 5PY -1.08297 0.66455 1.88215 0.09563 -0.20526 + 36 5PZ 0.66455 0.66455 1.88215 -0.20526 0.09563 + 37 3 H 1S -0.00816 -0.00816 -0.19676 -0.12355 0.12355 + 38 2S 3.00057 3.00057 -7.83524 0.87352 -0.87352 + 39 3S -0.13858 -0.13858 1.84471 -1.02147 1.02147 + 40 4PX -0.00374 0.02968 0.00835 0.04038 -0.04038 + 41 4PY 0.02968 -0.00374 0.00835 0.01546 -0.04038 + 42 4PZ 0.00374 0.00374 -0.00835 -0.04038 0.01546 + 43 5PX 0.66455 -1.08297 -1.88215 -0.20526 0.20526 + 44 5PY -1.08297 0.66455 -1.88215 0.09563 0.20526 + 45 5PZ -0.66455 -0.66455 1.88215 0.20526 0.09563 + 46 4 H 1S 0.00816 -0.00816 -0.19676 0.12355 -0.12355 + 47 2S -3.00057 3.00057 -7.83524 -0.87352 0.87352 + 48 3S 0.13858 -0.13858 1.84471 1.02147 -1.02147 + 49 4PX 0.00374 0.02968 0.00835 -0.04038 0.04038 + 50 4PY 0.02968 0.00374 -0.00835 0.01546 -0.04038 + 51 4PZ 0.00374 -0.00374 0.00835 -0.04038 0.01546 + 52 5PX -0.66455 -1.08297 -1.88215 0.20526 -0.20526 + 53 5PY -1.08297 -0.66455 1.88215 0.09563 0.20526 + 54 5PZ -0.66455 0.66455 -1.88215 0.20526 0.09563 + 55 5 H 1S -0.00816 0.00816 -0.19676 -0.12355 -0.12355 + 56 2S 3.00057 -3.00057 -7.83524 0.87352 0.87352 + 57 3S -0.13858 0.13858 1.84471 -1.02147 -1.02147 + 58 4PX 0.00374 0.02968 -0.00835 -0.04038 -0.04038 + 59 4PY 0.02968 0.00374 0.00835 0.01546 0.04038 + 60 4PZ -0.00374 0.00374 0.00835 0.04038 0.01546 + 61 5PX -0.66455 -1.08297 1.88215 0.20526 0.20526 + 62 5PY -1.08297 -0.66455 -1.88215 0.09563 -0.20526 + 63 5PZ 0.66455 -0.66455 -1.88215 -0.20526 0.09563 + 41 42 43 44 45 + (T2)--V (A1)--V (E)--V (E)--V (T2)--V + Eigenvalues -- 0.66062 0.74047 0.84486 0.84486 0.98612 + 1 1 Si 1S 0.00000 0.10614 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.35446 0.00000 0.00000 0.00000 + 3 3S 0.00000 2.67538 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.91938 0.00000 0.00000 0.00000 + 5 5S 0.00000 3.85229 0.00000 0.00000 0.00000 + 6 6PX 0.18308 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.25435 + 9 7PX -0.84231 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 1.77261 + 12 8PX 1.24203 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 6.25815 + 15 9PX -1.04037 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.17744 + 18 10D 0 0.00000 0.00000 -0.32169 1.29110 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.91355 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 1.29110 0.32169 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 1.22652 + 23 11D 0 0.00000 0.00000 -0.44092 1.76965 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.19835 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 1.76965 0.44092 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 1.25889 + 28 2 H 1S 0.12355 -0.13593 0.00000 0.00000 0.02993 + 29 2S -0.87352 -0.91565 0.00000 0.00000 -4.84374 + 30 3S 1.02147 -0.85795 0.00000 0.00000 -0.69246 + 31 4PX 0.01546 -0.02644 0.02876 -0.00825 -0.01901 + 32 4PY 0.04038 -0.02644 -0.02153 -0.02078 -0.01901 + 33 4PZ 0.04038 -0.02644 -0.00723 0.02903 -0.02174 + 34 5PX 0.09563 0.48082 -1.04538 0.29994 1.14794 + 35 5PY -0.20526 0.48082 0.78245 0.75536 1.14794 + 36 5PZ -0.20526 0.48082 0.26294 -1.05530 0.86206 + 37 3 H 1S -0.12355 -0.13593 0.00000 0.00000 0.02993 + 38 2S 0.87352 -0.91565 0.00000 0.00000 -4.84374 + 39 3S -1.02147 -0.85795 0.00000 0.00000 -0.69246 + 40 4PX 0.01546 0.02644 -0.02876 0.00825 0.01901 + 41 4PY 0.04038 0.02644 0.02153 0.02078 0.01901 + 42 4PZ -0.04038 -0.02644 -0.00723 0.02903 -0.02174 + 43 5PX 0.09563 -0.48082 1.04538 -0.29994 -1.14794 + 44 5PY -0.20526 -0.48082 -0.78245 -0.75536 -1.14794 + 45 5PZ 0.20526 0.48082 0.26294 -1.05530 0.86206 + 46 4 H 1S -0.12355 -0.13593 0.00000 0.00000 -0.02993 + 47 2S 0.87352 -0.91565 0.00000 0.00000 4.84374 + 48 3S -1.02147 -0.85795 0.00000 0.00000 0.69246 + 49 4PX 0.01546 0.02644 -0.02876 0.00825 -0.01901 + 50 4PY -0.04038 -0.02644 -0.02153 -0.02078 0.01901 + 51 4PZ 0.04038 0.02644 0.00723 -0.02903 -0.02174 + 52 5PX 0.09563 -0.48082 1.04538 -0.29994 1.14794 + 53 5PY 0.20526 0.48082 0.78245 0.75536 -1.14794 + 54 5PZ -0.20526 -0.48082 -0.26294 1.05530 0.86206 + 55 5 H 1S 0.12355 -0.13593 0.00000 0.00000 -0.02993 + 56 2S -0.87352 -0.91565 0.00000 0.00000 4.84374 + 57 3S 1.02147 -0.85795 0.00000 0.00000 0.69246 + 58 4PX 0.01546 -0.02644 0.02876 -0.00825 0.01901 + 59 4PY -0.04038 0.02644 0.02153 0.02078 -0.01901 + 60 4PZ -0.04038 0.02644 0.00723 -0.02903 -0.02174 + 61 5PX 0.09563 0.48082 -1.04538 0.29994 -1.14794 + 62 5PY 0.20526 -0.48082 -0.78245 -0.75536 1.14794 + 63 5PZ 0.20526 -0.48082 -0.26294 1.05530 0.86206 + 46 47 48 49 50 + (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.98612 0.98612 1.09253 1.36380 1.36380 + 1 1 Si 1S 0.00000 0.00000 -0.00570 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.12358 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.29477 0.00000 0.00000 + 4 4S 0.00000 0.00000 32.71621 0.00000 0.00000 + 5 5S 0.00000 0.00000 -2.05525 0.00000 0.00000 + 6 6PX 0.00000 -0.25435 0.00000 0.00000 0.00000 + 7 6PY -0.25435 0.00000 0.00000 0.00000 0.02018 + 8 6PZ 0.00000 0.00000 0.00000 0.02018 0.00000 + 9 7PX 0.00000 1.77261 0.00000 0.00000 0.00000 + 10 7PY 1.77261 0.00000 0.00000 0.00000 0.38072 + 11 7PZ 0.00000 0.00000 0.00000 0.38072 0.00000 + 12 8PX 0.00000 6.25815 0.00000 0.00000 0.00000 + 13 8PY 6.25815 0.00000 0.00000 0.00000 7.26515 + 14 8PZ 0.00000 0.00000 0.00000 7.26515 0.00000 + 15 9PX 0.00000 0.17744 0.00000 0.00000 0.00000 + 16 9PY 0.17744 0.00000 0.00000 0.00000 0.32941 + 17 9PZ 0.00000 0.00000 0.00000 0.32941 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 1.22652 0.00000 0.00000 0.00000 -0.37190 + 20 10D-1 0.00000 1.22652 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 -0.37190 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 1.25889 0.00000 0.00000 0.00000 2.19670 + 25 11D-1 0.00000 1.25889 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 2.19670 0.00000 + 28 2 H 1S 0.02993 0.02993 0.84062 0.95719 0.95719 + 29 2S -4.84374 -4.84374 -9.86977 -5.44063 -5.44063 + 30 3S -0.69246 -0.69246 0.32233 -0.52970 -0.52970 + 31 4PX -0.01901 -0.02174 0.00073 0.02505 0.02505 + 32 4PY -0.02174 -0.01901 0.00073 0.02505 0.05683 + 33 4PZ -0.01901 -0.01901 0.00073 0.05683 0.02505 + 34 5PX 1.14794 0.86206 1.95960 0.84203 0.84203 + 35 5PY 0.86206 1.14794 1.95960 0.84203 0.35727 + 36 5PZ 1.14794 1.14794 1.95960 0.35727 0.84203 + 37 3 H 1S -0.02993 -0.02993 0.84062 0.95719 -0.95719 + 38 2S 4.84374 4.84374 -9.86977 -5.44063 5.44063 + 39 3S 0.69246 0.69246 0.32233 -0.52970 0.52970 + 40 4PX -0.01901 -0.02174 -0.00073 -0.02505 0.02505 + 41 4PY -0.02174 -0.01901 -0.00073 -0.02505 0.05683 + 42 4PZ 0.01901 0.01901 0.00073 0.05683 -0.02505 + 43 5PX 1.14794 0.86206 -1.95960 -0.84203 0.84203 + 44 5PY 0.86206 1.14794 -1.95960 -0.84203 0.35727 + 45 5PZ -1.14794 -1.14794 1.95960 0.35727 -0.84203 + 46 4 H 1S 0.02993 -0.02993 0.84062 -0.95719 0.95719 + 47 2S -4.84374 4.84374 -9.86977 5.44063 -5.44063 + 48 3S -0.69246 0.69246 0.32233 0.52970 -0.52970 + 49 4PX 0.01901 -0.02174 -0.00073 0.02505 -0.02505 + 50 4PY -0.02174 0.01901 0.00073 -0.02505 0.05683 + 51 4PZ 0.01901 -0.01901 -0.00073 0.05683 -0.02505 + 52 5PX -1.14794 0.86206 -1.95960 0.84203 -0.84203 + 53 5PY 0.86206 -1.14794 1.95960 -0.84203 0.35727 + 54 5PZ -1.14794 1.14794 -1.95960 0.35727 -0.84203 + 55 5 H 1S -0.02993 0.02993 0.84062 -0.95719 -0.95719 + 56 2S 4.84374 -4.84374 -9.86977 5.44063 5.44063 + 57 3S 0.69246 -0.69246 0.32233 0.52970 0.52970 + 58 4PX 0.01901 -0.02174 0.00073 -0.02505 -0.02505 + 59 4PY -0.02174 0.01901 -0.00073 0.02505 0.05683 + 60 4PZ -0.01901 0.01901 -0.00073 0.05683 0.02505 + 61 5PX -1.14794 0.86206 1.95960 -0.84203 -0.84203 + 62 5PY 0.86206 -1.14794 -1.95960 0.84203 0.35727 + 63 5PZ 1.14794 -1.14794 -1.95960 0.35727 0.84203 + 51 52 53 54 55 + (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V + Eigenvalues -- 1.36380 1.78873 1.78873 1.78873 1.99802 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.02018 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.02681 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.38072 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.02355 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 7.26515 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 1.88285 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.32941 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.04468 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.43215 + 20 10D-1 -0.37190 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.25889 + 25 11D-1 2.19670 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.95719 0.00000 0.00000 0.00000 -0.07635 + 29 2S -5.44063 0.00000 0.00000 0.00000 -0.60754 + 30 3S -0.52970 0.00000 0.00000 0.00000 0.00597 + 31 4PX 0.05683 0.40967 0.00000 0.40967 -0.23794 + 32 4PY 0.02505 0.00000 0.40967 -0.40967 0.51770 + 33 4PZ 0.02505 -0.40967 -0.40967 0.00000 -0.23794 + 34 5PX 0.35727 -0.29633 0.00000 -0.29633 0.32864 + 35 5PY 0.84203 0.00000 -0.29633 0.29633 -0.43460 + 36 5PZ 0.84203 0.29633 0.29633 0.00000 0.32864 + 37 3 H 1S -0.95719 0.00000 0.00000 0.00000 0.07635 + 38 2S 5.44063 0.00000 0.00000 0.00000 0.60754 + 39 3S 0.52970 0.00000 0.00000 0.00000 -0.00597 + 40 4PX 0.05683 0.40967 0.00000 -0.40967 -0.23794 + 41 4PY 0.02505 0.00000 0.40967 0.40967 0.51770 + 42 4PZ -0.02505 0.40967 0.40967 0.00000 0.23794 + 43 5PX 0.35727 -0.29633 0.00000 0.29633 0.32864 + 44 5PY 0.84203 0.00000 -0.29633 -0.29633 -0.43460 + 45 5PZ -0.84203 -0.29633 -0.29633 0.00000 -0.32864 + 46 4 H 1S -0.95719 0.00000 0.00000 0.00000 -0.07635 + 47 2S 5.44063 0.00000 0.00000 0.00000 -0.60754 + 48 3S 0.52970 0.00000 0.00000 0.00000 0.00597 + 49 4PX 0.05683 -0.40967 0.00000 0.40967 0.23794 + 50 4PY -0.02505 0.00000 -0.40967 0.40967 0.51770 + 51 4PZ 0.02505 0.40967 -0.40967 0.00000 0.23794 + 52 5PX 0.35727 0.29633 0.00000 -0.29633 -0.32864 + 53 5PY -0.84203 0.00000 0.29633 -0.29633 -0.43460 + 54 5PZ 0.84203 -0.29633 0.29633 0.00000 -0.32864 + 55 5 H 1S 0.95719 0.00000 0.00000 0.00000 0.07635 + 56 2S -5.44063 0.00000 0.00000 0.00000 0.60754 + 57 3S -0.52970 0.00000 0.00000 0.00000 -0.00597 + 58 4PX 0.05683 -0.40967 0.00000 -0.40967 0.23794 + 59 4PY -0.02505 0.00000 -0.40967 -0.40967 0.51770 + 60 4PZ -0.02505 -0.40967 0.40967 0.00000 -0.23794 + 61 5PX 0.35727 0.29633 0.00000 0.29633 -0.32864 + 62 5PY -0.84203 0.00000 0.29633 0.29633 -0.43460 + 63 5PZ -0.84203 0.29633 -0.29633 0.00000 0.32864 + 56 57 58 59 60 + (T2)--V (T2)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.99802 1.99802 2.14044 2.14044 2.15406 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.05089 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00384 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.08077 + 4 4S 0.00000 0.00000 0.00000 0.00000 4.13585 + 5 5S 0.00000 0.00000 0.00000 0.00000 -2.02093 + 6 6PX 0.00000 0.02681 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.02681 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 -0.02355 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.02355 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 1.88285 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 1.88285 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 -0.04468 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.04468 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.24949 -0.32447 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.43215 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 -0.32447 -0.24949 0.00000 + 22 10D-2 0.43215 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.65245 0.84853 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 -0.25889 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.84853 0.65245 0.00000 + 27 11D-2 -0.25889 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.07635 -0.07635 0.00000 0.00000 0.09279 + 29 2S -0.60754 -0.60754 0.00000 0.00000 -0.69122 + 30 3S 0.00597 0.00597 0.00000 0.00000 0.31555 + 31 4PX -0.23794 0.51770 0.52429 0.06956 -0.37485 + 32 4PY -0.23794 -0.23794 -0.20190 -0.48883 -0.37485 + 33 4PZ 0.51770 -0.23794 -0.32239 0.41927 -0.37485 + 34 5PX 0.32864 -0.43460 -0.54450 -0.07224 0.30087 + 35 5PY 0.32864 0.32864 0.20969 0.50767 0.30087 + 36 5PZ -0.43460 0.32864 0.33482 -0.43543 0.30087 + 37 3 H 1S -0.07635 0.07635 0.00000 0.00000 0.09279 + 38 2S -0.60754 0.60754 0.00000 0.00000 -0.69122 + 39 3S 0.00597 -0.00597 0.00000 0.00000 0.31555 + 40 4PX 0.23794 0.51770 -0.52429 -0.06956 0.37485 + 41 4PY 0.23794 -0.23794 0.20190 0.48883 0.37485 + 42 4PZ 0.51770 0.23794 -0.32239 0.41927 -0.37485 + 43 5PX -0.32864 -0.43460 0.54450 0.07224 -0.30087 + 44 5PY -0.32864 0.32864 -0.20969 -0.50767 -0.30087 + 45 5PZ -0.43460 -0.32864 0.33482 -0.43543 0.30087 + 46 4 H 1S 0.07635 0.07635 0.00000 0.00000 0.09279 + 47 2S 0.60754 0.60754 0.00000 0.00000 -0.69122 + 48 3S -0.00597 -0.00597 0.00000 0.00000 0.31555 + 49 4PX -0.23794 0.51770 -0.52429 -0.06956 0.37485 + 50 4PY 0.23794 0.23794 -0.20190 -0.48883 -0.37485 + 51 4PZ 0.51770 -0.23794 0.32239 -0.41927 0.37485 + 52 5PX 0.32864 -0.43460 0.54450 0.07224 -0.30087 + 53 5PY -0.32864 -0.32864 0.20969 0.50767 0.30087 + 54 5PZ -0.43460 0.32864 -0.33482 0.43543 -0.30087 + 55 5 H 1S 0.07635 -0.07635 0.00000 0.00000 0.09279 + 56 2S 0.60754 -0.60754 0.00000 0.00000 -0.69122 + 57 3S -0.00597 0.00597 0.00000 0.00000 0.31555 + 58 4PX 0.23794 0.51770 0.52429 0.06956 -0.37485 + 59 4PY -0.23794 0.23794 0.20190 0.48883 0.37485 + 60 4PZ 0.51770 0.23794 0.32239 -0.41927 0.37485 + 61 5PX -0.32864 -0.43460 -0.54450 -0.07224 0.30087 + 62 5PY 0.32864 -0.32864 -0.20969 -0.50767 -0.30087 + 63 5PZ -0.43460 -0.32864 -0.33482 0.43543 -0.30087 + 61 62 63 + (T2)--V (T2)--V (T2)--V + Eigenvalues -- 2.30456 2.30456 2.30456 + 1 1 Si 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 -0.20475 + 7 6PY 0.00000 -0.20475 0.00000 + 8 6PZ -0.20475 0.00000 0.00000 + 9 7PX 0.00000 0.00000 1.33712 + 10 7PY 0.00000 1.33712 0.00000 + 11 7PZ 1.33712 0.00000 0.00000 + 12 8PX 0.00000 0.00000 1.87449 + 13 8PY 0.00000 1.87449 0.00000 + 14 8PZ 1.87449 0.00000 0.00000 + 15 9PX 0.00000 0.00000 -0.38166 + 16 9PY 0.00000 -0.38166 0.00000 + 17 9PZ -0.38166 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 1.15276 0.00000 + 20 10D-1 0.00000 0.00000 1.15276 + 21 10D+2 0.00000 0.00000 0.00000 + 22 10D-2 1.15276 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.12192 0.00000 + 25 11D-1 0.00000 0.00000 0.12192 + 26 11D+2 0.00000 0.00000 0.00000 + 27 11D-2 0.12192 0.00000 0.00000 + 28 2 H 1S -0.33571 -0.33571 -0.33571 + 29 2S -1.36868 -1.36868 -1.36868 + 30 3S 0.38956 0.38956 0.38956 + 31 4PX 0.42331 0.42331 0.44576 + 32 4PY 0.42331 0.44576 0.42331 + 33 4PZ 0.44576 0.42331 0.42331 + 34 5PX 0.18938 0.18938 -0.02464 + 35 5PY 0.18938 -0.02464 0.18938 + 36 5PZ -0.02464 0.18938 0.18938 + 37 3 H 1S -0.33571 0.33571 0.33571 + 38 2S -1.36868 1.36868 1.36868 + 39 3S 0.38956 -0.38956 -0.38956 + 40 4PX -0.42331 0.42331 0.44576 + 41 4PY -0.42331 0.44576 0.42331 + 42 4PZ 0.44576 -0.42331 -0.42331 + 43 5PX -0.18938 0.18938 -0.02464 + 44 5PY -0.18938 -0.02464 0.18938 + 45 5PZ -0.02464 -0.18938 -0.18938 + 46 4 H 1S 0.33571 -0.33571 0.33571 + 47 2S 1.36868 -1.36868 1.36868 + 48 3S -0.38956 0.38956 -0.38956 + 49 4PX 0.42331 -0.42331 0.44576 + 50 4PY -0.42331 0.44576 -0.42331 + 51 4PZ 0.44576 -0.42331 0.42331 + 52 5PX 0.18938 -0.18938 -0.02464 + 53 5PY -0.18938 -0.02464 -0.18938 + 54 5PZ -0.02464 -0.18938 0.18938 + 55 5 H 1S 0.33571 0.33571 -0.33571 + 56 2S 1.36868 1.36868 -1.36868 + 57 3S -0.38956 -0.38956 0.38956 + 58 4PX -0.42331 -0.42331 0.44576 + 59 4PY 0.42331 0.44576 -0.42331 + 60 4PZ 0.44576 0.42331 -0.42331 + 61 5PX -0.18938 -0.18938 -0.02464 + 62 5PY 0.18938 -0.02464 -0.18938 + 63 5PZ -0.02464 0.18938 -0.18938 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07479 + 2 2S -0.28899 1.11826 + 3 3S 0.01366 -0.05338 0.16736 + 4 4S 0.01065 -0.04531 0.06643 0.02690 + 5 5S -0.00628 0.02827 -0.00711 -0.00339 0.00092 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339 + 29 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161 + 30 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019 + 31 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 32 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 33 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 34 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 35 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 36 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 37 3 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339 + 38 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161 + 39 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019 + 40 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 41 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 42 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 43 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 44 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 45 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 46 4 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339 + 47 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161 + 48 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019 + 49 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 50 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 51 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 52 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 53 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 54 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 55 5 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339 + 56 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161 + 57 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019 + 58 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 59 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 60 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 61 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 62 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 63 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 6 7 8 9 10 + 6 6PX 1.01391 + 7 6PY 0.00000 1.01391 + 8 6PZ 0.00000 0.00000 1.01391 + 9 7PX -0.03263 0.00000 0.00000 0.11220 + 10 7PY 0.00000 -0.03263 0.00000 0.00000 0.11220 + 11 7PZ 0.00000 0.00000 -0.03263 0.00000 0.00000 + 12 8PX -0.02512 0.00000 0.00000 0.06632 0.00000 + 13 8PY 0.00000 -0.02512 0.00000 0.00000 0.06632 + 14 8PZ 0.00000 0.00000 -0.02512 0.00000 0.00000 + 15 9PX 0.00356 0.00000 0.00000 -0.00398 0.00000 + 16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00398 + 17 9PZ 0.00000 0.00000 0.00356 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 -0.01370 0.00000 0.00000 0.03066 + 20 10D-1 -0.01370 0.00000 0.00000 0.03066 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 -0.01370 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 -0.00090 0.00000 0.00000 0.00630 + 25 11D-1 -0.00090 0.00000 0.00000 0.00630 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 -0.00090 0.00000 0.00000 + 28 2 H 1S -0.03448 -0.03448 -0.03448 0.07460 0.07460 + 29 2S -0.02445 -0.02445 -0.02445 0.03650 0.03650 + 30 3S -0.00329 -0.00329 -0.00329 0.00296 0.00296 + 31 4PX 0.00030 0.00103 0.00103 -0.00123 -0.00285 + 32 4PY 0.00103 0.00030 0.00103 -0.00285 -0.00123 + 33 4PZ 0.00103 0.00103 0.00030 -0.00285 -0.00285 + 34 5PX 0.00141 0.00154 0.00154 -0.00026 0.00072 + 35 5PY 0.00154 0.00141 0.00154 0.00072 -0.00026 + 36 5PZ 0.00154 0.00154 0.00141 0.00072 0.00072 + 37 3 H 1S 0.03448 0.03448 -0.03448 -0.07460 -0.07460 + 38 2S 0.02445 0.02445 -0.02445 -0.03650 -0.03650 + 39 3S 0.00329 0.00329 -0.00329 -0.00296 -0.00296 + 40 4PX 0.00030 0.00103 -0.00103 -0.00123 -0.00285 + 41 4PY 0.00103 0.00030 -0.00103 -0.00285 -0.00123 + 42 4PZ -0.00103 -0.00103 0.00030 0.00285 0.00285 + 43 5PX 0.00141 0.00154 -0.00154 -0.00026 0.00072 + 44 5PY 0.00154 0.00141 -0.00154 0.00072 -0.00026 + 45 5PZ -0.00154 -0.00154 0.00141 -0.00072 -0.00072 + 46 4 H 1S 0.03448 -0.03448 0.03448 -0.07460 0.07460 + 47 2S 0.02445 -0.02445 0.02445 -0.03650 0.03650 + 48 3S 0.00329 -0.00329 0.00329 -0.00296 0.00296 + 49 4PX 0.00030 -0.00103 0.00103 -0.00123 0.00285 + 50 4PY -0.00103 0.00030 -0.00103 0.00285 -0.00123 + 51 4PZ 0.00103 -0.00103 0.00030 -0.00285 0.00285 + 52 5PX 0.00141 -0.00154 0.00154 -0.00026 -0.00072 + 53 5PY -0.00154 0.00141 -0.00154 -0.00072 -0.00026 + 54 5PZ 0.00154 -0.00154 0.00141 0.00072 -0.00072 + 55 5 H 1S -0.03448 0.03448 0.03448 0.07460 -0.07460 + 56 2S -0.02445 0.02445 0.02445 0.03650 -0.03650 + 57 3S -0.00329 0.00329 0.00329 0.00296 -0.00296 + 58 4PX 0.00030 -0.00103 -0.00103 -0.00123 0.00285 + 59 4PY -0.00103 0.00030 0.00103 0.00285 -0.00123 + 60 4PZ -0.00103 0.00103 0.00030 0.00285 -0.00285 + 61 5PX 0.00141 -0.00154 -0.00154 -0.00026 -0.00072 + 62 5PY -0.00154 0.00141 0.00154 -0.00072 -0.00026 + 63 5PZ -0.00154 0.00154 0.00141 -0.00072 0.00072 + 11 12 13 14 15 + 11 7PZ 0.11220 + 12 8PX 0.00000 0.03924 + 13 8PY 0.00000 0.00000 0.03924 + 14 8PZ 0.06632 0.00000 0.00000 0.03924 + 15 9PX 0.00000 -0.00237 0.00000 0.00000 0.00015 + 16 9PY 0.00000 0.00000 -0.00237 0.00000 0.00000 + 17 9PZ -0.00398 0.00000 0.00000 -0.00237 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.01815 0.00000 0.00000 + 20 10D-1 0.00000 0.01815 0.00000 0.00000 -0.00110 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.03066 0.00000 0.00000 0.01815 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00372 0.00000 0.00000 + 25 11D-1 0.00000 0.00372 0.00000 0.00000 -0.00022 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00630 0.00000 0.00000 0.00372 0.00000 + 28 2 H 1S 0.07460 0.04417 0.04417 0.04417 -0.00268 + 29 2S 0.03650 0.02165 0.02165 0.02165 -0.00133 + 30 3S 0.00296 0.00176 0.00176 0.00176 -0.00011 + 31 4PX -0.00285 -0.00073 -0.00169 -0.00169 0.00004 + 32 4PY -0.00285 -0.00169 -0.00073 -0.00169 0.00010 + 33 4PZ -0.00123 -0.00169 -0.00169 -0.00073 0.00010 + 34 5PX 0.00072 -0.00016 0.00041 0.00041 0.00001 + 35 5PY 0.00072 0.00041 -0.00016 0.00041 -0.00002 + 36 5PZ -0.00026 0.00041 0.00041 -0.00016 -0.00002 + 37 3 H 1S 0.07460 -0.04417 -0.04417 0.04417 0.00268 + 38 2S 0.03650 -0.02165 -0.02165 0.02165 0.00133 + 39 3S 0.00296 -0.00176 -0.00176 0.00176 0.00011 + 40 4PX 0.00285 -0.00073 -0.00169 0.00169 0.00004 + 41 4PY 0.00285 -0.00169 -0.00073 0.00169 0.00010 + 42 4PZ -0.00123 0.00169 0.00169 -0.00073 -0.00010 + 43 5PX -0.00072 -0.00016 0.00041 -0.00041 0.00001 + 44 5PY -0.00072 0.00041 -0.00016 -0.00041 -0.00002 + 45 5PZ -0.00026 -0.00041 -0.00041 -0.00016 0.00002 + 46 4 H 1S -0.07460 -0.04417 0.04417 -0.04417 0.00268 + 47 2S -0.03650 -0.02165 0.02165 -0.02165 0.00133 + 48 3S -0.00296 -0.00176 0.00176 -0.00176 0.00011 + 49 4PX -0.00285 -0.00073 0.00169 -0.00169 0.00004 + 50 4PY 0.00285 0.00169 -0.00073 0.00169 -0.00010 + 51 4PZ -0.00123 -0.00169 0.00169 -0.00073 0.00010 + 52 5PX 0.00072 -0.00016 -0.00041 0.00041 0.00001 + 53 5PY -0.00072 -0.00041 -0.00016 -0.00041 0.00002 + 54 5PZ -0.00026 0.00041 -0.00041 -0.00016 -0.00002 + 55 5 H 1S -0.07460 0.04417 -0.04417 -0.04417 -0.00268 + 56 2S -0.03650 0.02165 -0.02165 -0.02165 -0.00133 + 57 3S -0.00296 0.00176 -0.00176 -0.00176 -0.00011 + 58 4PX 0.00285 -0.00073 0.00169 0.00169 0.00004 + 59 4PY -0.00285 0.00169 -0.00073 -0.00169 -0.00010 + 60 4PZ -0.00123 0.00169 -0.00169 -0.00073 -0.00010 + 61 5PX -0.00072 -0.00016 -0.00041 -0.00041 0.00001 + 62 5PY 0.00072 -0.00041 -0.00016 0.00041 0.00002 + 63 5PZ -0.00026 -0.00041 0.00041 -0.00016 0.00002 + 16 17 18 19 20 + 16 9PY 0.00015 + 17 9PZ 0.00000 0.00015 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 -0.00110 0.00000 0.00000 0.00840 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00840 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 -0.00110 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 -0.00022 0.00000 0.00000 0.00172 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00172 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 -0.00022 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00268 -0.00268 0.00000 0.02045 0.02045 + 29 2S -0.00133 -0.00133 0.00000 0.01004 0.01004 + 30 3S -0.00011 -0.00011 0.00000 0.00082 0.00082 + 31 4PX 0.00010 0.00010 0.00000 -0.00078 -0.00034 + 32 4PY 0.00004 0.00010 0.00000 -0.00034 -0.00078 + 33 4PZ 0.00010 0.00004 0.00000 -0.00078 -0.00078 + 34 5PX -0.00002 -0.00002 0.00000 0.00019 -0.00008 + 35 5PY 0.00001 -0.00002 0.00000 -0.00008 0.00019 + 36 5PZ -0.00002 0.00001 0.00000 0.00019 0.00019 + 37 3 H 1S 0.00268 -0.00268 0.00000 -0.02045 -0.02045 + 38 2S 0.00133 -0.00133 0.00000 -0.01004 -0.01004 + 39 3S 0.00011 -0.00011 0.00000 -0.00082 -0.00082 + 40 4PX 0.00010 -0.00010 0.00000 -0.00078 -0.00034 + 41 4PY 0.00004 -0.00010 0.00000 -0.00034 -0.00078 + 42 4PZ -0.00010 0.00004 0.00000 0.00078 0.00078 + 43 5PX -0.00002 0.00002 0.00000 0.00019 -0.00008 + 44 5PY 0.00001 0.00002 0.00000 -0.00008 0.00019 + 45 5PZ 0.00002 0.00001 0.00000 -0.00019 -0.00019 + 46 4 H 1S -0.00268 0.00268 0.00000 0.02045 -0.02045 + 47 2S -0.00133 0.00133 0.00000 0.01004 -0.01004 + 48 3S -0.00011 0.00011 0.00000 0.00082 -0.00082 + 49 4PX -0.00010 0.00010 0.00000 0.00078 -0.00034 + 50 4PY 0.00004 -0.00010 0.00000 -0.00034 0.00078 + 51 4PZ -0.00010 0.00004 0.00000 0.00078 -0.00078 + 52 5PX 0.00002 -0.00002 0.00000 -0.00019 -0.00008 + 53 5PY 0.00001 0.00002 0.00000 -0.00008 -0.00019 + 54 5PZ 0.00002 0.00001 0.00000 -0.00019 0.00019 + 55 5 H 1S 0.00268 0.00268 0.00000 -0.02045 0.02045 + 56 2S 0.00133 0.00133 0.00000 -0.01004 0.01004 + 57 3S 0.00011 0.00011 0.00000 -0.00082 0.00082 + 58 4PX -0.00010 -0.00010 0.00000 0.00078 -0.00034 + 59 4PY 0.00004 0.00010 0.00000 -0.00034 0.00078 + 60 4PZ 0.00010 0.00004 0.00000 -0.00078 0.00078 + 61 5PX 0.00002 0.00002 0.00000 -0.00019 -0.00008 + 62 5PY 0.00001 -0.00002 0.00000 -0.00008 -0.00019 + 63 5PZ -0.00002 0.00001 0.00000 0.00019 -0.00019 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00840 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00036 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00036 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00172 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.02045 0.00000 0.00418 0.00418 + 29 2S 0.00000 0.01004 0.00000 0.00204 0.00204 + 30 3S 0.00000 0.00082 0.00000 0.00016 0.00016 + 31 4PX 0.00000 -0.00078 0.00000 -0.00016 -0.00007 + 32 4PY 0.00000 -0.00078 0.00000 -0.00007 -0.00016 + 33 4PZ 0.00000 -0.00034 0.00000 -0.00016 -0.00016 + 34 5PX 0.00000 0.00019 0.00000 0.00004 -0.00001 + 35 5PY 0.00000 0.00019 0.00000 -0.00001 0.00004 + 36 5PZ 0.00000 -0.00008 0.00000 0.00004 0.00004 + 37 3 H 1S 0.00000 0.02045 0.00000 -0.00418 -0.00418 + 38 2S 0.00000 0.01004 0.00000 -0.00204 -0.00204 + 39 3S 0.00000 0.00082 0.00000 -0.00016 -0.00016 + 40 4PX 0.00000 0.00078 0.00000 -0.00016 -0.00007 + 41 4PY 0.00000 0.00078 0.00000 -0.00007 -0.00016 + 42 4PZ 0.00000 -0.00034 0.00000 0.00016 0.00016 + 43 5PX 0.00000 -0.00019 0.00000 0.00004 -0.00001 + 44 5PY 0.00000 -0.00019 0.00000 -0.00001 0.00004 + 45 5PZ 0.00000 -0.00008 0.00000 -0.00004 -0.00004 + 46 4 H 1S 0.00000 -0.02045 0.00000 0.00418 -0.00418 + 47 2S 0.00000 -0.01004 0.00000 0.00204 -0.00204 + 48 3S 0.00000 -0.00082 0.00000 0.00016 -0.00016 + 49 4PX 0.00000 -0.00078 0.00000 0.00016 -0.00007 + 50 4PY 0.00000 0.00078 0.00000 -0.00007 0.00016 + 51 4PZ 0.00000 -0.00034 0.00000 0.00016 -0.00016 + 52 5PX 0.00000 0.00019 0.00000 -0.00004 -0.00001 + 53 5PY 0.00000 -0.00019 0.00000 -0.00001 -0.00004 + 54 5PZ 0.00000 -0.00008 0.00000 -0.00004 0.00004 + 55 5 H 1S 0.00000 -0.02045 0.00000 -0.00418 0.00418 + 56 2S 0.00000 -0.01004 0.00000 -0.00204 0.00204 + 57 3S 0.00000 -0.00082 0.00000 -0.00016 0.00016 + 58 4PX 0.00000 0.00078 0.00000 0.00016 -0.00007 + 59 4PY 0.00000 -0.00078 0.00000 -0.00007 0.00016 + 60 4PZ 0.00000 -0.00034 0.00000 -0.00016 0.00016 + 61 5PX 0.00000 -0.00019 0.00000 -0.00004 -0.00001 + 62 5PY 0.00000 0.00019 0.00000 -0.00001 -0.00004 + 63 5PZ 0.00000 -0.00008 0.00000 0.00004 -0.00004 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00036 + 28 2 H 1S 0.00000 0.00418 0.17931 + 29 2S 0.00000 0.00204 0.08681 0.04225 + 30 3S 0.00000 0.00016 0.00676 0.00335 0.00029 + 31 4PX 0.00000 -0.00016 -0.00635 -0.00304 -0.00023 + 32 4PY 0.00000 -0.00016 -0.00635 -0.00304 -0.00023 + 33 4PZ 0.00000 -0.00007 -0.00635 -0.00304 -0.00023 + 34 5PX 0.00000 0.00004 -0.00015 -0.00008 -0.00001 + 35 5PY 0.00000 0.00004 -0.00015 -0.00008 -0.00001 + 36 5PZ 0.00000 -0.00001 -0.00015 -0.00008 -0.00001 + 37 3 H 1S 0.00000 0.00418 -0.01975 -0.01097 -0.00124 + 38 2S 0.00000 0.00204 -0.01097 -0.00600 -0.00064 + 39 3S 0.00000 0.00016 -0.00124 -0.00064 -0.00004 + 40 4PX 0.00000 0.00016 0.00091 0.00038 0.00001 + 41 4PY 0.00000 0.00016 0.00091 0.00038 0.00001 + 42 4PZ 0.00000 -0.00007 0.00125 0.00069 0.00007 + 43 5PX 0.00000 -0.00004 0.00069 0.00030 0.00002 + 44 5PY 0.00000 -0.00004 0.00069 0.00030 0.00002 + 45 5PZ 0.00000 -0.00001 -0.00197 -0.00092 -0.00007 + 46 4 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124 + 47 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064 + 48 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004 + 49 4PX 0.00000 -0.00016 0.00091 0.00038 0.00001 + 50 4PY 0.00000 0.00016 0.00125 0.00069 0.00007 + 51 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001 + 52 5PX 0.00000 0.00004 0.00069 0.00030 0.00002 + 53 5PY 0.00000 -0.00004 -0.00197 -0.00092 -0.00007 + 54 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002 + 55 5 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124 + 56 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064 + 57 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004 + 58 4PX 0.00000 0.00016 0.00125 0.00069 0.00007 + 59 4PY 0.00000 -0.00016 0.00091 0.00038 0.00001 + 60 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001 + 61 5PX 0.00000 -0.00004 -0.00197 -0.00092 -0.00007 + 62 5PY 0.00000 0.00004 0.00069 0.00030 0.00002 + 63 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002 + 31 32 33 34 35 + 31 4PX 0.00026 + 32 4PY 0.00023 0.00026 + 33 4PZ 0.00023 0.00023 0.00026 + 34 5PX 0.00002 0.00003 0.00003 0.00004 + 35 5PY 0.00003 0.00002 0.00003 0.00004 0.00004 + 36 5PZ 0.00003 0.00003 0.00002 0.00004 0.00004 + 37 3 H 1S -0.00091 -0.00091 0.00125 -0.00069 -0.00069 + 38 2S -0.00038 -0.00038 0.00069 -0.00030 -0.00030 + 39 3S -0.00001 -0.00001 0.00007 -0.00002 -0.00002 + 40 4PX -0.00009 -0.00011 -0.00003 -0.00005 -0.00003 + 41 4PY -0.00011 -0.00009 -0.00003 -0.00003 -0.00005 + 42 4PZ 0.00003 0.00003 -0.00003 0.00005 0.00005 + 43 5PX -0.00005 -0.00003 -0.00005 -0.00002 -0.00003 + 44 5PY -0.00003 -0.00005 -0.00005 -0.00003 -0.00002 + 45 5PZ 0.00008 0.00008 0.00009 0.00002 0.00002 + 46 4 H 1S -0.00091 0.00125 -0.00091 -0.00069 -0.00197 + 47 2S -0.00038 0.00069 -0.00038 -0.00030 -0.00092 + 48 3S -0.00001 0.00007 -0.00001 -0.00002 -0.00007 + 49 4PX -0.00009 -0.00003 -0.00011 -0.00005 -0.00008 + 50 4PY 0.00003 -0.00003 0.00003 0.00005 0.00009 + 51 4PZ -0.00011 -0.00003 -0.00009 -0.00003 -0.00008 + 52 5PX -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 + 53 5PY 0.00008 0.00009 0.00008 0.00002 0.00001 + 54 5PZ -0.00003 -0.00005 -0.00005 -0.00003 -0.00002 + 55 5 H 1S 0.00125 -0.00091 -0.00091 -0.00197 -0.00069 + 56 2S 0.00069 -0.00038 -0.00038 -0.00092 -0.00030 + 57 3S 0.00007 -0.00001 -0.00001 -0.00007 -0.00002 + 58 4PX -0.00003 0.00003 0.00003 0.00009 0.00005 + 59 4PY -0.00003 -0.00009 -0.00011 -0.00008 -0.00005 + 60 4PZ -0.00003 -0.00011 -0.00009 -0.00008 -0.00003 + 61 5PX 0.00009 0.00008 0.00008 0.00001 0.00002 + 62 5PY -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 + 63 5PZ -0.00005 -0.00003 -0.00005 -0.00002 -0.00003 + 36 37 38 39 40 + 36 5PZ 0.00004 + 37 3 H 1S -0.00197 0.17931 + 38 2S -0.00092 0.08681 0.04225 + 39 3S -0.00007 0.00676 0.00335 0.00029 + 40 4PX -0.00008 0.00635 0.00304 0.00023 0.00026 + 41 4PY -0.00008 0.00635 0.00304 0.00023 0.00023 + 42 4PZ 0.00009 -0.00635 -0.00304 -0.00023 -0.00023 + 43 5PX -0.00002 0.00015 0.00008 0.00001 0.00002 + 44 5PY -0.00002 0.00015 0.00008 0.00001 0.00003 + 45 5PZ 0.00001 -0.00015 -0.00008 -0.00001 -0.00003 + 46 4 H 1S -0.00069 -0.01975 -0.01097 -0.00124 -0.00125 + 47 2S -0.00030 -0.01097 -0.00600 -0.00064 -0.00069 + 48 3S -0.00002 -0.00124 -0.00064 -0.00004 -0.00007 + 49 4PX -0.00003 -0.00125 -0.00069 -0.00007 -0.00003 + 50 4PY 0.00005 -0.00091 -0.00038 -0.00001 -0.00003 + 51 4PZ -0.00005 0.00091 0.00038 0.00001 0.00003 + 52 5PX -0.00003 0.00197 0.00092 0.00007 0.00009 + 53 5PY 0.00002 -0.00069 -0.00030 -0.00002 -0.00005 + 54 5PZ -0.00002 0.00069 0.00030 0.00002 0.00005 + 55 5 H 1S -0.00069 -0.01975 -0.01097 -0.00124 0.00091 + 56 2S -0.00030 -0.01097 -0.00600 -0.00064 0.00038 + 57 3S -0.00002 -0.00124 -0.00064 -0.00004 0.00001 + 58 4PX 0.00005 -0.00091 -0.00038 -0.00001 -0.00009 + 59 4PY -0.00003 -0.00125 -0.00069 -0.00007 0.00003 + 60 4PZ -0.00005 0.00091 0.00038 0.00001 0.00011 + 61 5PX 0.00002 -0.00069 -0.00030 -0.00002 -0.00005 + 62 5PY -0.00003 0.00197 0.00092 0.00007 0.00008 + 63 5PZ -0.00002 0.00069 0.00030 0.00002 0.00003 + 41 42 43 44 45 + 41 4PY 0.00026 + 42 4PZ -0.00023 0.00026 + 43 5PX 0.00003 -0.00003 0.00004 + 44 5PY 0.00002 -0.00003 0.00004 0.00004 + 45 5PZ -0.00003 0.00002 -0.00004 -0.00004 0.00004 + 46 4 H 1S 0.00091 -0.00091 0.00197 0.00069 -0.00069 + 47 2S 0.00038 -0.00038 0.00092 0.00030 -0.00030 + 48 3S 0.00001 -0.00001 0.00007 0.00002 -0.00002 + 49 4PX 0.00003 -0.00003 0.00009 0.00005 -0.00005 + 50 4PY -0.00009 0.00011 -0.00008 -0.00005 0.00003 + 51 4PZ 0.00011 -0.00009 0.00008 0.00003 -0.00005 + 52 5PX 0.00008 -0.00008 0.00001 0.00002 -0.00002 + 53 5PY -0.00005 0.00003 -0.00002 -0.00002 0.00003 + 54 5PZ 0.00003 -0.00005 0.00002 0.00003 -0.00002 + 55 5 H 1S -0.00125 -0.00091 0.00069 0.00197 -0.00069 + 56 2S -0.00069 -0.00038 0.00030 0.00092 -0.00030 + 57 3S -0.00007 -0.00001 0.00002 0.00007 -0.00002 + 58 4PX -0.00003 0.00011 -0.00005 -0.00008 0.00003 + 59 4PY -0.00003 -0.00003 0.00005 0.00009 -0.00005 + 60 4PZ 0.00003 -0.00009 0.00003 0.00008 -0.00005 + 61 5PX -0.00005 0.00003 -0.00002 -0.00002 0.00003 + 62 5PY 0.00009 -0.00008 0.00002 0.00001 -0.00002 + 63 5PZ 0.00005 -0.00005 0.00003 0.00002 -0.00002 + 46 47 48 49 50 + 46 4 H 1S 0.17931 + 47 2S 0.08681 0.04225 + 48 3S 0.00676 0.00335 0.00029 + 49 4PX 0.00635 0.00304 0.00023 0.00026 + 50 4PY -0.00635 -0.00304 -0.00023 -0.00023 0.00026 + 51 4PZ 0.00635 0.00304 0.00023 0.00023 -0.00023 + 52 5PX 0.00015 0.00008 0.00001 0.00002 -0.00003 + 53 5PY -0.00015 -0.00008 -0.00001 -0.00003 0.00002 + 54 5PZ 0.00015 0.00008 0.00001 0.00003 -0.00003 + 55 5 H 1S -0.01975 -0.01097 -0.00124 0.00091 -0.00091 + 56 2S -0.01097 -0.00600 -0.00064 0.00038 -0.00038 + 57 3S -0.00124 -0.00064 -0.00004 0.00001 -0.00001 + 58 4PX -0.00091 -0.00038 -0.00001 -0.00009 0.00011 + 59 4PY 0.00091 0.00038 0.00001 0.00011 -0.00009 + 60 4PZ -0.00125 -0.00069 -0.00007 0.00003 -0.00003 + 61 5PX -0.00069 -0.00030 -0.00002 -0.00005 0.00003 + 62 5PY 0.00069 0.00030 0.00002 0.00003 -0.00005 + 63 5PZ 0.00197 0.00092 0.00007 0.00008 -0.00008 + 51 52 53 54 55 + 51 4PZ 0.00026 + 52 5PX 0.00003 0.00004 + 53 5PY -0.00003 -0.00004 0.00004 + 54 5PZ 0.00002 0.00004 -0.00004 0.00004 + 55 5 H 1S -0.00125 0.00069 -0.00069 0.00197 0.17931 + 56 2S -0.00069 0.00030 -0.00030 0.00092 0.08681 + 57 3S -0.00007 0.00002 -0.00002 0.00007 0.00676 + 58 4PX -0.00003 -0.00005 0.00003 -0.00008 -0.00635 + 59 4PY 0.00003 0.00003 -0.00005 0.00008 0.00635 + 60 4PZ -0.00003 0.00005 -0.00005 0.00009 0.00635 + 61 5PX -0.00005 -0.00002 0.00003 -0.00002 -0.00015 + 62 5PY 0.00005 0.00003 -0.00002 0.00002 0.00015 + 63 5PZ 0.00009 0.00002 -0.00002 0.00001 0.00015 + 56 57 58 59 60 + 56 2S 0.04225 + 57 3S 0.00335 0.00029 + 58 4PX -0.00304 -0.00023 0.00026 + 59 4PY 0.00304 0.00023 -0.00023 0.00026 + 60 4PZ 0.00304 0.00023 -0.00023 0.00023 0.00026 + 61 5PX -0.00008 -0.00001 0.00002 -0.00003 -0.00003 + 62 5PY 0.00008 0.00001 -0.00003 0.00002 0.00003 + 63 5PZ 0.00008 0.00001 -0.00003 0.00003 0.00002 + 61 62 63 + 61 5PX 0.00004 + 62 5PY -0.00004 0.00004 + 63 5PZ -0.00004 0.00004 0.00004 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07479 + 2 2S -0.28899 1.11826 + 3 3S 0.01366 -0.05338 0.16736 + 4 4S 0.01065 -0.04531 0.06643 0.02690 + 5 5S -0.00628 0.02827 -0.00711 -0.00339 0.00092 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339 + 29 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161 + 30 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019 + 31 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 32 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 33 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 34 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 35 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 36 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 37 3 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339 + 38 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161 + 39 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019 + 40 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 41 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 42 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 43 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 44 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 45 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 46 4 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339 + 47 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161 + 48 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019 + 49 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 50 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 51 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 52 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 53 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 54 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 55 5 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339 + 56 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161 + 57 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019 + 58 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020 + 59 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 60 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020 + 61 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013 + 62 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 63 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013 + 6 7 8 9 10 + 6 6PX 1.01391 + 7 6PY 0.00000 1.01391 + 8 6PZ 0.00000 0.00000 1.01391 + 9 7PX -0.03263 0.00000 0.00000 0.11220 + 10 7PY 0.00000 -0.03263 0.00000 0.00000 0.11220 + 11 7PZ 0.00000 0.00000 -0.03263 0.00000 0.00000 + 12 8PX -0.02512 0.00000 0.00000 0.06632 0.00000 + 13 8PY 0.00000 -0.02512 0.00000 0.00000 0.06632 + 14 8PZ 0.00000 0.00000 -0.02512 0.00000 0.00000 + 15 9PX 0.00356 0.00000 0.00000 -0.00398 0.00000 + 16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00398 + 17 9PZ 0.00000 0.00000 0.00356 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 -0.01370 0.00000 0.00000 0.03066 + 20 10D-1 -0.01370 0.00000 0.00000 0.03066 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 -0.01370 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 -0.00090 0.00000 0.00000 0.00630 + 25 11D-1 -0.00090 0.00000 0.00000 0.00630 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 -0.00090 0.00000 0.00000 + 28 2 H 1S -0.03448 -0.03448 -0.03448 0.07460 0.07460 + 29 2S -0.02445 -0.02445 -0.02445 0.03650 0.03650 + 30 3S -0.00329 -0.00329 -0.00329 0.00296 0.00296 + 31 4PX 0.00030 0.00103 0.00103 -0.00123 -0.00285 + 32 4PY 0.00103 0.00030 0.00103 -0.00285 -0.00123 + 33 4PZ 0.00103 0.00103 0.00030 -0.00285 -0.00285 + 34 5PX 0.00141 0.00154 0.00154 -0.00026 0.00072 + 35 5PY 0.00154 0.00141 0.00154 0.00072 -0.00026 + 36 5PZ 0.00154 0.00154 0.00141 0.00072 0.00072 + 37 3 H 1S 0.03448 0.03448 -0.03448 -0.07460 -0.07460 + 38 2S 0.02445 0.02445 -0.02445 -0.03650 -0.03650 + 39 3S 0.00329 0.00329 -0.00329 -0.00296 -0.00296 + 40 4PX 0.00030 0.00103 -0.00103 -0.00123 -0.00285 + 41 4PY 0.00103 0.00030 -0.00103 -0.00285 -0.00123 + 42 4PZ -0.00103 -0.00103 0.00030 0.00285 0.00285 + 43 5PX 0.00141 0.00154 -0.00154 -0.00026 0.00072 + 44 5PY 0.00154 0.00141 -0.00154 0.00072 -0.00026 + 45 5PZ -0.00154 -0.00154 0.00141 -0.00072 -0.00072 + 46 4 H 1S 0.03448 -0.03448 0.03448 -0.07460 0.07460 + 47 2S 0.02445 -0.02445 0.02445 -0.03650 0.03650 + 48 3S 0.00329 -0.00329 0.00329 -0.00296 0.00296 + 49 4PX 0.00030 -0.00103 0.00103 -0.00123 0.00285 + 50 4PY -0.00103 0.00030 -0.00103 0.00285 -0.00123 + 51 4PZ 0.00103 -0.00103 0.00030 -0.00285 0.00285 + 52 5PX 0.00141 -0.00154 0.00154 -0.00026 -0.00072 + 53 5PY -0.00154 0.00141 -0.00154 -0.00072 -0.00026 + 54 5PZ 0.00154 -0.00154 0.00141 0.00072 -0.00072 + 55 5 H 1S -0.03448 0.03448 0.03448 0.07460 -0.07460 + 56 2S -0.02445 0.02445 0.02445 0.03650 -0.03650 + 57 3S -0.00329 0.00329 0.00329 0.00296 -0.00296 + 58 4PX 0.00030 -0.00103 -0.00103 -0.00123 0.00285 + 59 4PY -0.00103 0.00030 0.00103 0.00285 -0.00123 + 60 4PZ -0.00103 0.00103 0.00030 0.00285 -0.00285 + 61 5PX 0.00141 -0.00154 -0.00154 -0.00026 -0.00072 + 62 5PY -0.00154 0.00141 0.00154 -0.00072 -0.00026 + 63 5PZ -0.00154 0.00154 0.00141 -0.00072 0.00072 + 11 12 13 14 15 + 11 7PZ 0.11220 + 12 8PX 0.00000 0.03924 + 13 8PY 0.00000 0.00000 0.03924 + 14 8PZ 0.06632 0.00000 0.00000 0.03924 + 15 9PX 0.00000 -0.00237 0.00000 0.00000 0.00015 + 16 9PY 0.00000 0.00000 -0.00237 0.00000 0.00000 + 17 9PZ -0.00398 0.00000 0.00000 -0.00237 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.01815 0.00000 0.00000 + 20 10D-1 0.00000 0.01815 0.00000 0.00000 -0.00110 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.03066 0.00000 0.00000 0.01815 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00372 0.00000 0.00000 + 25 11D-1 0.00000 0.00372 0.00000 0.00000 -0.00022 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00630 0.00000 0.00000 0.00372 0.00000 + 28 2 H 1S 0.07460 0.04417 0.04417 0.04417 -0.00268 + 29 2S 0.03650 0.02165 0.02165 0.02165 -0.00133 + 30 3S 0.00296 0.00176 0.00176 0.00176 -0.00011 + 31 4PX -0.00285 -0.00073 -0.00169 -0.00169 0.00004 + 32 4PY -0.00285 -0.00169 -0.00073 -0.00169 0.00010 + 33 4PZ -0.00123 -0.00169 -0.00169 -0.00073 0.00010 + 34 5PX 0.00072 -0.00016 0.00041 0.00041 0.00001 + 35 5PY 0.00072 0.00041 -0.00016 0.00041 -0.00002 + 36 5PZ -0.00026 0.00041 0.00041 -0.00016 -0.00002 + 37 3 H 1S 0.07460 -0.04417 -0.04417 0.04417 0.00268 + 38 2S 0.03650 -0.02165 -0.02165 0.02165 0.00133 + 39 3S 0.00296 -0.00176 -0.00176 0.00176 0.00011 + 40 4PX 0.00285 -0.00073 -0.00169 0.00169 0.00004 + 41 4PY 0.00285 -0.00169 -0.00073 0.00169 0.00010 + 42 4PZ -0.00123 0.00169 0.00169 -0.00073 -0.00010 + 43 5PX -0.00072 -0.00016 0.00041 -0.00041 0.00001 + 44 5PY -0.00072 0.00041 -0.00016 -0.00041 -0.00002 + 45 5PZ -0.00026 -0.00041 -0.00041 -0.00016 0.00002 + 46 4 H 1S -0.07460 -0.04417 0.04417 -0.04417 0.00268 + 47 2S -0.03650 -0.02165 0.02165 -0.02165 0.00133 + 48 3S -0.00296 -0.00176 0.00176 -0.00176 0.00011 + 49 4PX -0.00285 -0.00073 0.00169 -0.00169 0.00004 + 50 4PY 0.00285 0.00169 -0.00073 0.00169 -0.00010 + 51 4PZ -0.00123 -0.00169 0.00169 -0.00073 0.00010 + 52 5PX 0.00072 -0.00016 -0.00041 0.00041 0.00001 + 53 5PY -0.00072 -0.00041 -0.00016 -0.00041 0.00002 + 54 5PZ -0.00026 0.00041 -0.00041 -0.00016 -0.00002 + 55 5 H 1S -0.07460 0.04417 -0.04417 -0.04417 -0.00268 + 56 2S -0.03650 0.02165 -0.02165 -0.02165 -0.00133 + 57 3S -0.00296 0.00176 -0.00176 -0.00176 -0.00011 + 58 4PX 0.00285 -0.00073 0.00169 0.00169 0.00004 + 59 4PY -0.00285 0.00169 -0.00073 -0.00169 -0.00010 + 60 4PZ -0.00123 0.00169 -0.00169 -0.00073 -0.00010 + 61 5PX -0.00072 -0.00016 -0.00041 -0.00041 0.00001 + 62 5PY 0.00072 -0.00041 -0.00016 0.00041 0.00002 + 63 5PZ -0.00026 -0.00041 0.00041 -0.00016 0.00002 + 16 17 18 19 20 + 16 9PY 0.00015 + 17 9PZ 0.00000 0.00015 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 -0.00110 0.00000 0.00000 0.00840 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00840 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 -0.00110 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 -0.00022 0.00000 0.00000 0.00172 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00172 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 -0.00022 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00268 -0.00268 0.00000 0.02045 0.02045 + 29 2S -0.00133 -0.00133 0.00000 0.01004 0.01004 + 30 3S -0.00011 -0.00011 0.00000 0.00082 0.00082 + 31 4PX 0.00010 0.00010 0.00000 -0.00078 -0.00034 + 32 4PY 0.00004 0.00010 0.00000 -0.00034 -0.00078 + 33 4PZ 0.00010 0.00004 0.00000 -0.00078 -0.00078 + 34 5PX -0.00002 -0.00002 0.00000 0.00019 -0.00008 + 35 5PY 0.00001 -0.00002 0.00000 -0.00008 0.00019 + 36 5PZ -0.00002 0.00001 0.00000 0.00019 0.00019 + 37 3 H 1S 0.00268 -0.00268 0.00000 -0.02045 -0.02045 + 38 2S 0.00133 -0.00133 0.00000 -0.01004 -0.01004 + 39 3S 0.00011 -0.00011 0.00000 -0.00082 -0.00082 + 40 4PX 0.00010 -0.00010 0.00000 -0.00078 -0.00034 + 41 4PY 0.00004 -0.00010 0.00000 -0.00034 -0.00078 + 42 4PZ -0.00010 0.00004 0.00000 0.00078 0.00078 + 43 5PX -0.00002 0.00002 0.00000 0.00019 -0.00008 + 44 5PY 0.00001 0.00002 0.00000 -0.00008 0.00019 + 45 5PZ 0.00002 0.00001 0.00000 -0.00019 -0.00019 + 46 4 H 1S -0.00268 0.00268 0.00000 0.02045 -0.02045 + 47 2S -0.00133 0.00133 0.00000 0.01004 -0.01004 + 48 3S -0.00011 0.00011 0.00000 0.00082 -0.00082 + 49 4PX -0.00010 0.00010 0.00000 0.00078 -0.00034 + 50 4PY 0.00004 -0.00010 0.00000 -0.00034 0.00078 + 51 4PZ -0.00010 0.00004 0.00000 0.00078 -0.00078 + 52 5PX 0.00002 -0.00002 0.00000 -0.00019 -0.00008 + 53 5PY 0.00001 0.00002 0.00000 -0.00008 -0.00019 + 54 5PZ 0.00002 0.00001 0.00000 -0.00019 0.00019 + 55 5 H 1S 0.00268 0.00268 0.00000 -0.02045 0.02045 + 56 2S 0.00133 0.00133 0.00000 -0.01004 0.01004 + 57 3S 0.00011 0.00011 0.00000 -0.00082 0.00082 + 58 4PX -0.00010 -0.00010 0.00000 0.00078 -0.00034 + 59 4PY 0.00004 0.00010 0.00000 -0.00034 0.00078 + 60 4PZ 0.00010 0.00004 0.00000 -0.00078 0.00078 + 61 5PX 0.00002 0.00002 0.00000 -0.00019 -0.00008 + 62 5PY 0.00001 -0.00002 0.00000 -0.00008 -0.00019 + 63 5PZ -0.00002 0.00001 0.00000 0.00019 -0.00019 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00840 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00036 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00036 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00172 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.02045 0.00000 0.00418 0.00418 + 29 2S 0.00000 0.01004 0.00000 0.00204 0.00204 + 30 3S 0.00000 0.00082 0.00000 0.00016 0.00016 + 31 4PX 0.00000 -0.00078 0.00000 -0.00016 -0.00007 + 32 4PY 0.00000 -0.00078 0.00000 -0.00007 -0.00016 + 33 4PZ 0.00000 -0.00034 0.00000 -0.00016 -0.00016 + 34 5PX 0.00000 0.00019 0.00000 0.00004 -0.00001 + 35 5PY 0.00000 0.00019 0.00000 -0.00001 0.00004 + 36 5PZ 0.00000 -0.00008 0.00000 0.00004 0.00004 + 37 3 H 1S 0.00000 0.02045 0.00000 -0.00418 -0.00418 + 38 2S 0.00000 0.01004 0.00000 -0.00204 -0.00204 + 39 3S 0.00000 0.00082 0.00000 -0.00016 -0.00016 + 40 4PX 0.00000 0.00078 0.00000 -0.00016 -0.00007 + 41 4PY 0.00000 0.00078 0.00000 -0.00007 -0.00016 + 42 4PZ 0.00000 -0.00034 0.00000 0.00016 0.00016 + 43 5PX 0.00000 -0.00019 0.00000 0.00004 -0.00001 + 44 5PY 0.00000 -0.00019 0.00000 -0.00001 0.00004 + 45 5PZ 0.00000 -0.00008 0.00000 -0.00004 -0.00004 + 46 4 H 1S 0.00000 -0.02045 0.00000 0.00418 -0.00418 + 47 2S 0.00000 -0.01004 0.00000 0.00204 -0.00204 + 48 3S 0.00000 -0.00082 0.00000 0.00016 -0.00016 + 49 4PX 0.00000 -0.00078 0.00000 0.00016 -0.00007 + 50 4PY 0.00000 0.00078 0.00000 -0.00007 0.00016 + 51 4PZ 0.00000 -0.00034 0.00000 0.00016 -0.00016 + 52 5PX 0.00000 0.00019 0.00000 -0.00004 -0.00001 + 53 5PY 0.00000 -0.00019 0.00000 -0.00001 -0.00004 + 54 5PZ 0.00000 -0.00008 0.00000 -0.00004 0.00004 + 55 5 H 1S 0.00000 -0.02045 0.00000 -0.00418 0.00418 + 56 2S 0.00000 -0.01004 0.00000 -0.00204 0.00204 + 57 3S 0.00000 -0.00082 0.00000 -0.00016 0.00016 + 58 4PX 0.00000 0.00078 0.00000 0.00016 -0.00007 + 59 4PY 0.00000 -0.00078 0.00000 -0.00007 0.00016 + 60 4PZ 0.00000 -0.00034 0.00000 -0.00016 0.00016 + 61 5PX 0.00000 -0.00019 0.00000 -0.00004 -0.00001 + 62 5PY 0.00000 0.00019 0.00000 -0.00001 -0.00004 + 63 5PZ 0.00000 -0.00008 0.00000 0.00004 -0.00004 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00036 + 28 2 H 1S 0.00000 0.00418 0.17931 + 29 2S 0.00000 0.00204 0.08681 0.04225 + 30 3S 0.00000 0.00016 0.00676 0.00335 0.00029 + 31 4PX 0.00000 -0.00016 -0.00635 -0.00304 -0.00023 + 32 4PY 0.00000 -0.00016 -0.00635 -0.00304 -0.00023 + 33 4PZ 0.00000 -0.00007 -0.00635 -0.00304 -0.00023 + 34 5PX 0.00000 0.00004 -0.00015 -0.00008 -0.00001 + 35 5PY 0.00000 0.00004 -0.00015 -0.00008 -0.00001 + 36 5PZ 0.00000 -0.00001 -0.00015 -0.00008 -0.00001 + 37 3 H 1S 0.00000 0.00418 -0.01975 -0.01097 -0.00124 + 38 2S 0.00000 0.00204 -0.01097 -0.00600 -0.00064 + 39 3S 0.00000 0.00016 -0.00124 -0.00064 -0.00004 + 40 4PX 0.00000 0.00016 0.00091 0.00038 0.00001 + 41 4PY 0.00000 0.00016 0.00091 0.00038 0.00001 + 42 4PZ 0.00000 -0.00007 0.00125 0.00069 0.00007 + 43 5PX 0.00000 -0.00004 0.00069 0.00030 0.00002 + 44 5PY 0.00000 -0.00004 0.00069 0.00030 0.00002 + 45 5PZ 0.00000 -0.00001 -0.00197 -0.00092 -0.00007 + 46 4 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124 + 47 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064 + 48 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004 + 49 4PX 0.00000 -0.00016 0.00091 0.00038 0.00001 + 50 4PY 0.00000 0.00016 0.00125 0.00069 0.00007 + 51 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001 + 52 5PX 0.00000 0.00004 0.00069 0.00030 0.00002 + 53 5PY 0.00000 -0.00004 -0.00197 -0.00092 -0.00007 + 54 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002 + 55 5 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124 + 56 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064 + 57 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004 + 58 4PX 0.00000 0.00016 0.00125 0.00069 0.00007 + 59 4PY 0.00000 -0.00016 0.00091 0.00038 0.00001 + 60 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001 + 61 5PX 0.00000 -0.00004 -0.00197 -0.00092 -0.00007 + 62 5PY 0.00000 0.00004 0.00069 0.00030 0.00002 + 63 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002 + 31 32 33 34 35 + 31 4PX 0.00026 + 32 4PY 0.00023 0.00026 + 33 4PZ 0.00023 0.00023 0.00026 + 34 5PX 0.00002 0.00003 0.00003 0.00004 + 35 5PY 0.00003 0.00002 0.00003 0.00004 0.00004 + 36 5PZ 0.00003 0.00003 0.00002 0.00004 0.00004 + 37 3 H 1S -0.00091 -0.00091 0.00125 -0.00069 -0.00069 + 38 2S -0.00038 -0.00038 0.00069 -0.00030 -0.00030 + 39 3S -0.00001 -0.00001 0.00007 -0.00002 -0.00002 + 40 4PX -0.00009 -0.00011 -0.00003 -0.00005 -0.00003 + 41 4PY -0.00011 -0.00009 -0.00003 -0.00003 -0.00005 + 42 4PZ 0.00003 0.00003 -0.00003 0.00005 0.00005 + 43 5PX -0.00005 -0.00003 -0.00005 -0.00002 -0.00003 + 44 5PY -0.00003 -0.00005 -0.00005 -0.00003 -0.00002 + 45 5PZ 0.00008 0.00008 0.00009 0.00002 0.00002 + 46 4 H 1S -0.00091 0.00125 -0.00091 -0.00069 -0.00197 + 47 2S -0.00038 0.00069 -0.00038 -0.00030 -0.00092 + 48 3S -0.00001 0.00007 -0.00001 -0.00002 -0.00007 + 49 4PX -0.00009 -0.00003 -0.00011 -0.00005 -0.00008 + 50 4PY 0.00003 -0.00003 0.00003 0.00005 0.00009 + 51 4PZ -0.00011 -0.00003 -0.00009 -0.00003 -0.00008 + 52 5PX -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 + 53 5PY 0.00008 0.00009 0.00008 0.00002 0.00001 + 54 5PZ -0.00003 -0.00005 -0.00005 -0.00003 -0.00002 + 55 5 H 1S 0.00125 -0.00091 -0.00091 -0.00197 -0.00069 + 56 2S 0.00069 -0.00038 -0.00038 -0.00092 -0.00030 + 57 3S 0.00007 -0.00001 -0.00001 -0.00007 -0.00002 + 58 4PX -0.00003 0.00003 0.00003 0.00009 0.00005 + 59 4PY -0.00003 -0.00009 -0.00011 -0.00008 -0.00005 + 60 4PZ -0.00003 -0.00011 -0.00009 -0.00008 -0.00003 + 61 5PX 0.00009 0.00008 0.00008 0.00001 0.00002 + 62 5PY -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 + 63 5PZ -0.00005 -0.00003 -0.00005 -0.00002 -0.00003 + 36 37 38 39 40 + 36 5PZ 0.00004 + 37 3 H 1S -0.00197 0.17931 + 38 2S -0.00092 0.08681 0.04225 + 39 3S -0.00007 0.00676 0.00335 0.00029 + 40 4PX -0.00008 0.00635 0.00304 0.00023 0.00026 + 41 4PY -0.00008 0.00635 0.00304 0.00023 0.00023 + 42 4PZ 0.00009 -0.00635 -0.00304 -0.00023 -0.00023 + 43 5PX -0.00002 0.00015 0.00008 0.00001 0.00002 + 44 5PY -0.00002 0.00015 0.00008 0.00001 0.00003 + 45 5PZ 0.00001 -0.00015 -0.00008 -0.00001 -0.00003 + 46 4 H 1S -0.00069 -0.01975 -0.01097 -0.00124 -0.00125 + 47 2S -0.00030 -0.01097 -0.00600 -0.00064 -0.00069 + 48 3S -0.00002 -0.00124 -0.00064 -0.00004 -0.00007 + 49 4PX -0.00003 -0.00125 -0.00069 -0.00007 -0.00003 + 50 4PY 0.00005 -0.00091 -0.00038 -0.00001 -0.00003 + 51 4PZ -0.00005 0.00091 0.00038 0.00001 0.00003 + 52 5PX -0.00003 0.00197 0.00092 0.00007 0.00009 + 53 5PY 0.00002 -0.00069 -0.00030 -0.00002 -0.00005 + 54 5PZ -0.00002 0.00069 0.00030 0.00002 0.00005 + 55 5 H 1S -0.00069 -0.01975 -0.01097 -0.00124 0.00091 + 56 2S -0.00030 -0.01097 -0.00600 -0.00064 0.00038 + 57 3S -0.00002 -0.00124 -0.00064 -0.00004 0.00001 + 58 4PX 0.00005 -0.00091 -0.00038 -0.00001 -0.00009 + 59 4PY -0.00003 -0.00125 -0.00069 -0.00007 0.00003 + 60 4PZ -0.00005 0.00091 0.00038 0.00001 0.00011 + 61 5PX 0.00002 -0.00069 -0.00030 -0.00002 -0.00005 + 62 5PY -0.00003 0.00197 0.00092 0.00007 0.00008 + 63 5PZ -0.00002 0.00069 0.00030 0.00002 0.00003 + 41 42 43 44 45 + 41 4PY 0.00026 + 42 4PZ -0.00023 0.00026 + 43 5PX 0.00003 -0.00003 0.00004 + 44 5PY 0.00002 -0.00003 0.00004 0.00004 + 45 5PZ -0.00003 0.00002 -0.00004 -0.00004 0.00004 + 46 4 H 1S 0.00091 -0.00091 0.00197 0.00069 -0.00069 + 47 2S 0.00038 -0.00038 0.00092 0.00030 -0.00030 + 48 3S 0.00001 -0.00001 0.00007 0.00002 -0.00002 + 49 4PX 0.00003 -0.00003 0.00009 0.00005 -0.00005 + 50 4PY -0.00009 0.00011 -0.00008 -0.00005 0.00003 + 51 4PZ 0.00011 -0.00009 0.00008 0.00003 -0.00005 + 52 5PX 0.00008 -0.00008 0.00001 0.00002 -0.00002 + 53 5PY -0.00005 0.00003 -0.00002 -0.00002 0.00003 + 54 5PZ 0.00003 -0.00005 0.00002 0.00003 -0.00002 + 55 5 H 1S -0.00125 -0.00091 0.00069 0.00197 -0.00069 + 56 2S -0.00069 -0.00038 0.00030 0.00092 -0.00030 + 57 3S -0.00007 -0.00001 0.00002 0.00007 -0.00002 + 58 4PX -0.00003 0.00011 -0.00005 -0.00008 0.00003 + 59 4PY -0.00003 -0.00003 0.00005 0.00009 -0.00005 + 60 4PZ 0.00003 -0.00009 0.00003 0.00008 -0.00005 + 61 5PX -0.00005 0.00003 -0.00002 -0.00002 0.00003 + 62 5PY 0.00009 -0.00008 0.00002 0.00001 -0.00002 + 63 5PZ 0.00005 -0.00005 0.00003 0.00002 -0.00002 + 46 47 48 49 50 + 46 4 H 1S 0.17931 + 47 2S 0.08681 0.04225 + 48 3S 0.00676 0.00335 0.00029 + 49 4PX 0.00635 0.00304 0.00023 0.00026 + 50 4PY -0.00635 -0.00304 -0.00023 -0.00023 0.00026 + 51 4PZ 0.00635 0.00304 0.00023 0.00023 -0.00023 + 52 5PX 0.00015 0.00008 0.00001 0.00002 -0.00003 + 53 5PY -0.00015 -0.00008 -0.00001 -0.00003 0.00002 + 54 5PZ 0.00015 0.00008 0.00001 0.00003 -0.00003 + 55 5 H 1S -0.01975 -0.01097 -0.00124 0.00091 -0.00091 + 56 2S -0.01097 -0.00600 -0.00064 0.00038 -0.00038 + 57 3S -0.00124 -0.00064 -0.00004 0.00001 -0.00001 + 58 4PX -0.00091 -0.00038 -0.00001 -0.00009 0.00011 + 59 4PY 0.00091 0.00038 0.00001 0.00011 -0.00009 + 60 4PZ -0.00125 -0.00069 -0.00007 0.00003 -0.00003 + 61 5PX -0.00069 -0.00030 -0.00002 -0.00005 0.00003 + 62 5PY 0.00069 0.00030 0.00002 0.00003 -0.00005 + 63 5PZ 0.00197 0.00092 0.00007 0.00008 -0.00008 + 51 52 53 54 55 + 51 4PZ 0.00026 + 52 5PX 0.00003 0.00004 + 53 5PY -0.00003 -0.00004 0.00004 + 54 5PZ 0.00002 0.00004 -0.00004 0.00004 + 55 5 H 1S -0.00125 0.00069 -0.00069 0.00197 0.17931 + 56 2S -0.00069 0.00030 -0.00030 0.00092 0.08681 + 57 3S -0.00007 0.00002 -0.00002 0.00007 0.00676 + 58 4PX -0.00003 -0.00005 0.00003 -0.00008 -0.00635 + 59 4PY 0.00003 0.00003 -0.00005 0.00008 0.00635 + 60 4PZ -0.00003 0.00005 -0.00005 0.00009 0.00635 + 61 5PX -0.00005 -0.00002 0.00003 -0.00002 -0.00015 + 62 5PY 0.00005 0.00003 -0.00002 0.00002 0.00015 + 63 5PZ 0.00009 0.00002 -0.00002 0.00001 0.00015 + 56 57 58 59 60 + 56 2S 0.04225 + 57 3S 0.00335 0.00029 + 58 4PX -0.00304 -0.00023 0.00026 + 59 4PY 0.00304 0.00023 -0.00023 0.00026 + 60 4PZ 0.00304 0.00023 -0.00023 0.00023 0.00026 + 61 5PX -0.00008 -0.00001 0.00002 -0.00003 -0.00003 + 62 5PY 0.00008 0.00001 -0.00003 0.00002 0.00003 + 63 5PZ 0.00008 0.00001 -0.00003 0.00003 0.00002 + 61 62 63 + 61 5PX 0.00004 + 62 5PY -0.00004 0.00004 + 63 5PZ -0.00004 0.00004 0.00004 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.14958 + 2 2S -0.15066 2.23651 + 3 3S -0.00079 -0.01977 0.33472 + 4 4S 0.00076 -0.02405 0.11338 0.05380 + 5 5S -0.00021 0.00730 -0.00770 -0.00562 0.00183 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00006 -0.00258 0.03709 0.01846 -0.00173 + 29 2S 0.00018 -0.00556 0.03134 0.01666 -0.00195 + 30 3S 0.00003 -0.00108 0.00134 0.00101 -0.00034 + 31 4PX 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 32 4PY 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 33 4PZ 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 34 5PX 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 35 5PY 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 36 5PZ 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 37 3 H 1S 0.00006 -0.00258 0.03709 0.01846 -0.00173 + 38 2S 0.00018 -0.00556 0.03134 0.01666 -0.00195 + 39 3S 0.00003 -0.00108 0.00134 0.00101 -0.00034 + 40 4PX 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 41 4PY 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 42 4PZ 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 43 5PX 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 44 5PY 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 45 5PZ 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 46 4 H 1S 0.00006 -0.00258 0.03709 0.01846 -0.00173 + 47 2S 0.00018 -0.00556 0.03134 0.01666 -0.00195 + 48 3S 0.00003 -0.00108 0.00134 0.00101 -0.00034 + 49 4PX 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 50 4PY 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 51 4PZ 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 52 5PX 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 53 5PY 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 54 5PZ 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 55 5 H 1S 0.00006 -0.00258 0.03709 0.01846 -0.00173 + 56 2S 0.00018 -0.00556 0.03134 0.01666 -0.00195 + 57 3S 0.00003 -0.00108 0.00134 0.00101 -0.00034 + 58 4PX 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 59 4PY 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 60 4PZ 0.00000 -0.00013 0.00116 0.00027 -0.00001 + 61 5PX 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 62 5PY 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 63 5PZ 0.00002 -0.00072 0.00142 0.00050 -0.00003 + 6 7 8 9 10 + 6 6PX 2.02782 + 7 6PY 0.00000 2.02782 + 8 6PZ 0.00000 0.00000 2.02782 + 9 7PX -0.01916 0.00000 0.00000 0.22441 + 10 7PY 0.00000 -0.01916 0.00000 0.00000 0.22441 + 11 7PZ 0.00000 0.00000 -0.01916 0.00000 0.00000 + 12 8PX -0.00405 0.00000 0.00000 0.08424 0.00000 + 13 8PY 0.00000 -0.00405 0.00000 0.00000 0.08424 + 14 8PZ 0.00000 0.00000 -0.00405 0.00000 0.00000 + 15 9PX 0.00013 0.00000 0.00000 -0.00164 0.00000 + 16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00164 + 17 9PZ 0.00000 0.00000 0.00013 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00149 -0.00149 -0.00149 0.03423 0.03423 + 29 2S -0.00131 -0.00131 -0.00131 0.01621 0.01621 + 30 3S -0.00003 -0.00003 -0.00003 0.00033 0.00033 + 31 4PX -0.00001 -0.00005 -0.00005 0.00004 0.00094 + 32 4PY -0.00005 -0.00001 -0.00005 0.00094 0.00004 + 33 4PZ -0.00005 -0.00005 -0.00001 0.00094 0.00094 + 34 5PX 0.00004 -0.00010 -0.00010 -0.00010 -0.00028 + 35 5PY -0.00010 0.00004 -0.00010 -0.00028 -0.00010 + 36 5PZ -0.00010 -0.00010 0.00004 -0.00028 -0.00028 + 37 3 H 1S -0.00149 -0.00149 -0.00149 0.03423 0.03423 + 38 2S -0.00131 -0.00131 -0.00131 0.01621 0.01621 + 39 3S -0.00003 -0.00003 -0.00003 0.00033 0.00033 + 40 4PX -0.00001 -0.00005 -0.00005 0.00004 0.00094 + 41 4PY -0.00005 -0.00001 -0.00005 0.00094 0.00004 + 42 4PZ -0.00005 -0.00005 -0.00001 0.00094 0.00094 + 43 5PX 0.00004 -0.00010 -0.00010 -0.00010 -0.00028 + 44 5PY -0.00010 0.00004 -0.00010 -0.00028 -0.00010 + 45 5PZ -0.00010 -0.00010 0.00004 -0.00028 -0.00028 + 46 4 H 1S -0.00149 -0.00149 -0.00149 0.03423 0.03423 + 47 2S -0.00131 -0.00131 -0.00131 0.01621 0.01621 + 48 3S -0.00003 -0.00003 -0.00003 0.00033 0.00033 + 49 4PX -0.00001 -0.00005 -0.00005 0.00004 0.00094 + 50 4PY -0.00005 -0.00001 -0.00005 0.00094 0.00004 + 51 4PZ -0.00005 -0.00005 -0.00001 0.00094 0.00094 + 52 5PX 0.00004 -0.00010 -0.00010 -0.00010 -0.00028 + 53 5PY -0.00010 0.00004 -0.00010 -0.00028 -0.00010 + 54 5PZ -0.00010 -0.00010 0.00004 -0.00028 -0.00028 + 55 5 H 1S -0.00149 -0.00149 -0.00149 0.03423 0.03423 + 56 2S -0.00131 -0.00131 -0.00131 0.01621 0.01621 + 57 3S -0.00003 -0.00003 -0.00003 0.00033 0.00033 + 58 4PX -0.00001 -0.00005 -0.00005 0.00004 0.00094 + 59 4PY -0.00005 -0.00001 -0.00005 0.00094 0.00004 + 60 4PZ -0.00005 -0.00005 -0.00001 0.00094 0.00094 + 61 5PX 0.00004 -0.00010 -0.00010 -0.00010 -0.00028 + 62 5PY -0.00010 0.00004 -0.00010 -0.00028 -0.00010 + 63 5PZ -0.00010 -0.00010 0.00004 -0.00028 -0.00028 + 11 12 13 14 15 + 11 7PZ 0.22441 + 12 8PX 0.00000 0.07847 + 13 8PY 0.00000 0.00000 0.07847 + 14 8PZ 0.08424 0.00000 0.00000 0.07847 + 15 9PX 0.00000 -0.00298 0.00000 0.00000 0.00029 + 16 9PY 0.00000 0.00000 -0.00298 0.00000 0.00000 + 17 9PZ -0.00164 0.00000 0.00000 -0.00298 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.03423 0.02331 0.02331 0.02331 -0.00058 + 29 2S 0.01621 0.01585 0.01585 0.01585 -0.00062 + 30 3S 0.00033 0.00058 0.00058 0.00058 -0.00006 + 31 4PX 0.00094 -0.00014 0.00023 0.00023 0.00000 + 32 4PY 0.00094 0.00023 -0.00014 0.00023 0.00000 + 33 4PZ 0.00004 0.00023 0.00023 -0.00014 0.00000 + 34 5PX -0.00028 -0.00014 -0.00014 -0.00014 0.00001 + 35 5PY -0.00028 -0.00014 -0.00014 -0.00014 0.00000 + 36 5PZ -0.00010 -0.00014 -0.00014 -0.00014 0.00000 + 37 3 H 1S 0.03423 0.02331 0.02331 0.02331 -0.00058 + 38 2S 0.01621 0.01585 0.01585 0.01585 -0.00062 + 39 3S 0.00033 0.00058 0.00058 0.00058 -0.00006 + 40 4PX 0.00094 -0.00014 0.00023 0.00023 0.00000 + 41 4PY 0.00094 0.00023 -0.00014 0.00023 0.00000 + 42 4PZ 0.00004 0.00023 0.00023 -0.00014 0.00000 + 43 5PX -0.00028 -0.00014 -0.00014 -0.00014 0.00001 + 44 5PY -0.00028 -0.00014 -0.00014 -0.00014 0.00000 + 45 5PZ -0.00010 -0.00014 -0.00014 -0.00014 0.00000 + 46 4 H 1S 0.03423 0.02331 0.02331 0.02331 -0.00058 + 47 2S 0.01621 0.01585 0.01585 0.01585 -0.00062 + 48 3S 0.00033 0.00058 0.00058 0.00058 -0.00006 + 49 4PX 0.00094 -0.00014 0.00023 0.00023 0.00000 + 50 4PY 0.00094 0.00023 -0.00014 0.00023 0.00000 + 51 4PZ 0.00004 0.00023 0.00023 -0.00014 0.00000 + 52 5PX -0.00028 -0.00014 -0.00014 -0.00014 0.00001 + 53 5PY -0.00028 -0.00014 -0.00014 -0.00014 0.00000 + 54 5PZ -0.00010 -0.00014 -0.00014 -0.00014 0.00000 + 55 5 H 1S 0.03423 0.02331 0.02331 0.02331 -0.00058 + 56 2S 0.01621 0.01585 0.01585 0.01585 -0.00062 + 57 3S 0.00033 0.00058 0.00058 0.00058 -0.00006 + 58 4PX 0.00094 -0.00014 0.00023 0.00023 0.00000 + 59 4PY 0.00094 0.00023 -0.00014 0.00023 0.00000 + 60 4PZ 0.00004 0.00023 0.00023 -0.00014 0.00000 + 61 5PX -0.00028 -0.00014 -0.00014 -0.00014 0.00001 + 62 5PY -0.00028 -0.00014 -0.00014 -0.00014 0.00000 + 63 5PZ -0.00010 -0.00014 -0.00014 -0.00014 0.00000 + 16 17 18 19 20 + 16 9PY 0.00029 + 17 9PZ 0.00000 0.00029 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.01680 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01680 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00188 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00188 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S -0.00058 -0.00058 0.00000 0.01100 0.01100 + 29 2S -0.00062 -0.00062 0.00000 0.00249 0.00249 + 30 3S -0.00006 -0.00006 0.00000 0.00002 0.00002 + 31 4PX 0.00000 0.00000 0.00000 0.00001 0.00014 + 32 4PY 0.00000 0.00000 0.00000 0.00014 0.00001 + 33 4PZ 0.00000 0.00000 0.00000 0.00001 0.00001 + 34 5PX 0.00000 0.00000 0.00000 0.00005 0.00002 + 35 5PY 0.00001 0.00000 0.00000 0.00002 0.00005 + 36 5PZ 0.00000 0.00001 0.00000 0.00005 0.00005 + 37 3 H 1S -0.00058 -0.00058 0.00000 0.01100 0.01100 + 38 2S -0.00062 -0.00062 0.00000 0.00249 0.00249 + 39 3S -0.00006 -0.00006 0.00000 0.00002 0.00002 + 40 4PX 0.00000 0.00000 0.00000 0.00001 0.00014 + 41 4PY 0.00000 0.00000 0.00000 0.00014 0.00001 + 42 4PZ 0.00000 0.00000 0.00000 0.00001 0.00001 + 43 5PX 0.00000 0.00000 0.00000 0.00005 0.00002 + 44 5PY 0.00001 0.00000 0.00000 0.00002 0.00005 + 45 5PZ 0.00000 0.00001 0.00000 0.00005 0.00005 + 46 4 H 1S -0.00058 -0.00058 0.00000 0.01100 0.01100 + 47 2S -0.00062 -0.00062 0.00000 0.00249 0.00249 + 48 3S -0.00006 -0.00006 0.00000 0.00002 0.00002 + 49 4PX 0.00000 0.00000 0.00000 0.00001 0.00014 + 50 4PY 0.00000 0.00000 0.00000 0.00014 0.00001 + 51 4PZ 0.00000 0.00000 0.00000 0.00001 0.00001 + 52 5PX 0.00000 0.00000 0.00000 0.00005 0.00002 + 53 5PY 0.00001 0.00000 0.00000 0.00002 0.00005 + 54 5PZ 0.00000 0.00001 0.00000 0.00005 0.00005 + 55 5 H 1S -0.00058 -0.00058 0.00000 0.01100 0.01100 + 56 2S -0.00062 -0.00062 0.00000 0.00249 0.00249 + 57 3S -0.00006 -0.00006 0.00000 0.00002 0.00002 + 58 4PX 0.00000 0.00000 0.00000 0.00001 0.00014 + 59 4PY 0.00000 0.00000 0.00000 0.00014 0.00001 + 60 4PZ 0.00000 0.00000 0.00000 0.00001 0.00001 + 61 5PX 0.00000 0.00000 0.00000 0.00005 0.00002 + 62 5PY 0.00001 0.00000 0.00000 0.00002 0.00005 + 63 5PZ 0.00000 0.00001 0.00000 0.00005 0.00005 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.01680 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00071 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00071 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00188 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00000 0.01100 0.00000 0.00171 0.00171 + 29 2S 0.00000 0.00249 0.00000 0.00083 0.00083 + 30 3S 0.00000 0.00002 0.00000 0.00001 0.00001 + 31 4PX 0.00000 0.00001 0.00000 -0.00003 0.00001 + 32 4PY 0.00000 0.00001 0.00000 0.00001 -0.00003 + 33 4PZ 0.00000 0.00014 0.00000 -0.00003 -0.00003 + 34 5PX 0.00000 0.00005 0.00000 0.00002 0.00000 + 35 5PY 0.00000 0.00005 0.00000 0.00000 0.00002 + 36 5PZ 0.00000 0.00002 0.00000 0.00002 0.00002 + 37 3 H 1S 0.00000 0.01100 0.00000 0.00171 0.00171 + 38 2S 0.00000 0.00249 0.00000 0.00083 0.00083 + 39 3S 0.00000 0.00002 0.00000 0.00001 0.00001 + 40 4PX 0.00000 0.00001 0.00000 -0.00003 0.00001 + 41 4PY 0.00000 0.00001 0.00000 0.00001 -0.00003 + 42 4PZ 0.00000 0.00014 0.00000 -0.00003 -0.00003 + 43 5PX 0.00000 0.00005 0.00000 0.00002 0.00000 + 44 5PY 0.00000 0.00005 0.00000 0.00000 0.00002 + 45 5PZ 0.00000 0.00002 0.00000 0.00002 0.00002 + 46 4 H 1S 0.00000 0.01100 0.00000 0.00171 0.00171 + 47 2S 0.00000 0.00249 0.00000 0.00083 0.00083 + 48 3S 0.00000 0.00002 0.00000 0.00001 0.00001 + 49 4PX 0.00000 0.00001 0.00000 -0.00003 0.00001 + 50 4PY 0.00000 0.00001 0.00000 0.00001 -0.00003 + 51 4PZ 0.00000 0.00014 0.00000 -0.00003 -0.00003 + 52 5PX 0.00000 0.00005 0.00000 0.00002 0.00000 + 53 5PY 0.00000 0.00005 0.00000 0.00000 0.00002 + 54 5PZ 0.00000 0.00002 0.00000 0.00002 0.00002 + 55 5 H 1S 0.00000 0.01100 0.00000 0.00171 0.00171 + 56 2S 0.00000 0.00249 0.00000 0.00083 0.00083 + 57 3S 0.00000 0.00002 0.00000 0.00001 0.00001 + 58 4PX 0.00000 0.00001 0.00000 -0.00003 0.00001 + 59 4PY 0.00000 0.00001 0.00000 0.00001 -0.00003 + 60 4PZ 0.00000 0.00014 0.00000 -0.00003 -0.00003 + 61 5PX 0.00000 0.00005 0.00000 0.00002 0.00000 + 62 5PY 0.00000 0.00005 0.00000 0.00000 0.00002 + 63 5PZ 0.00000 0.00002 0.00000 0.00002 0.00002 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00071 + 28 2 H 1S 0.00000 0.00171 0.35863 + 29 2S 0.00000 0.00083 0.11890 0.08451 + 30 3S 0.00000 0.00001 0.00411 0.00474 0.00058 + 31 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 32 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 33 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00002 0.00000 0.00000 0.00000 + 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00000 0.00171 -0.00025 -0.00195 -0.00042 + 38 2S 0.00000 0.00083 -0.00195 -0.00335 -0.00055 + 39 3S 0.00000 0.00001 -0.00042 -0.00055 -0.00006 + 40 4PX 0.00000 -0.00003 0.00001 0.00004 0.00000 + 41 4PY 0.00000 -0.00003 0.00001 0.00004 0.00000 + 42 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00002 0.00019 0.00017 0.00001 + 44 5PY 0.00000 0.00002 0.00019 0.00017 0.00001 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 4 H 1S 0.00000 0.00171 -0.00025 -0.00195 -0.00042 + 47 2S 0.00000 0.00083 -0.00195 -0.00335 -0.00055 + 48 3S 0.00000 0.00001 -0.00042 -0.00055 -0.00006 + 49 4PX 0.00000 -0.00003 0.00001 0.00004 0.00000 + 50 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 51 4PZ 0.00000 0.00001 0.00001 0.00004 0.00000 + 52 5PX 0.00000 0.00002 0.00019 0.00017 0.00001 + 53 5PY 0.00000 0.00002 0.00000 0.00000 0.00000 + 54 5PZ 0.00000 0.00000 0.00019 0.00017 0.00001 + 55 5 H 1S 0.00000 0.00171 -0.00025 -0.00195 -0.00042 + 56 2S 0.00000 0.00083 -0.00195 -0.00335 -0.00055 + 57 3S 0.00000 0.00001 -0.00042 -0.00055 -0.00006 + 58 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 59 4PY 0.00000 -0.00003 0.00001 0.00004 0.00000 + 60 4PZ 0.00000 0.00001 0.00001 0.00004 0.00000 + 61 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 62 5PY 0.00000 0.00002 0.00019 0.00017 0.00001 + 63 5PZ 0.00000 0.00000 0.00019 0.00017 0.00001 + 31 32 33 34 35 + 31 4PX 0.00052 + 32 4PY 0.00000 0.00052 + 33 4PZ 0.00000 0.00000 0.00052 + 34 5PX 0.00002 0.00000 0.00000 0.00009 + 35 5PY 0.00000 0.00002 0.00000 0.00000 0.00009 + 36 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 37 3 H 1S 0.00001 0.00001 0.00000 0.00019 0.00019 + 38 2S 0.00004 0.00004 0.00000 0.00017 0.00017 + 39 3S 0.00000 0.00000 0.00000 0.00001 0.00001 + 40 4PX 0.00000 0.00000 0.00000 0.00001 0.00001 + 41 4PY 0.00000 0.00000 0.00000 0.00001 0.00001 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00001 0.00001 0.00000 0.00001 0.00002 + 44 5PY 0.00001 0.00001 0.00000 0.00002 0.00001 + 45 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 46 4 H 1S 0.00001 0.00000 0.00001 0.00019 0.00000 + 47 2S 0.00004 0.00000 0.00004 0.00017 0.00000 + 48 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 49 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 51 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 52 5PX 0.00001 0.00000 0.00001 0.00001 0.00000 + 53 5PY 0.00000 0.00001 0.00000 0.00000 0.00001 + 54 5PZ 0.00001 0.00000 0.00001 0.00002 0.00000 + 55 5 H 1S 0.00000 0.00001 0.00001 0.00000 0.00019 + 56 2S 0.00000 0.00004 0.00004 0.00000 0.00017 + 57 3S 0.00000 0.00000 0.00000 0.00000 0.00001 + 58 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 61 5PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 62 5PY 0.00000 0.00001 0.00001 0.00000 0.00001 + 63 5PZ 0.00000 0.00001 0.00001 0.00000 0.00002 + 36 37 38 39 40 + 36 5PZ 0.00009 + 37 3 H 1S 0.00000 0.35863 + 38 2S 0.00000 0.11890 0.08451 + 39 3S 0.00000 0.00411 0.00474 0.00058 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00052 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 46 4 H 1S 0.00019 -0.00025 -0.00195 -0.00042 0.00000 + 47 2S 0.00017 -0.00195 -0.00335 -0.00055 0.00000 + 48 3S 0.00001 -0.00042 -0.00055 -0.00006 0.00000 + 49 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 50 4PY 0.00000 0.00001 0.00004 0.00000 0.00000 + 51 4PZ 0.00001 0.00001 0.00004 0.00000 0.00000 + 52 5PX 0.00002 0.00000 0.00000 0.00000 0.00001 + 53 5PY 0.00000 0.00019 0.00017 0.00001 0.00000 + 54 5PZ 0.00001 0.00019 0.00017 0.00001 0.00000 + 55 5 H 1S 0.00019 -0.00025 -0.00195 -0.00042 0.00001 + 56 2S 0.00017 -0.00195 -0.00335 -0.00055 0.00004 + 57 3S 0.00001 -0.00042 -0.00055 -0.00006 0.00000 + 58 4PX 0.00000 0.00001 0.00004 0.00000 0.00000 + 59 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 60 4PZ 0.00001 0.00001 0.00004 0.00000 0.00000 + 61 5PX 0.00000 0.00019 0.00017 0.00001 0.00001 + 62 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 + 63 5PZ 0.00001 0.00019 0.00017 0.00001 0.00001 + 41 42 43 44 45 + 41 4PY 0.00052 + 42 4PZ 0.00000 0.00052 + 43 5PX 0.00000 0.00000 0.00009 + 44 5PY 0.00002 0.00000 0.00000 0.00009 + 45 5PZ 0.00000 0.00002 0.00000 0.00000 0.00009 + 46 4 H 1S 0.00001 0.00001 0.00000 0.00019 0.00019 + 47 2S 0.00004 0.00004 0.00000 0.00017 0.00017 + 48 3S 0.00000 0.00000 0.00000 0.00001 0.00001 + 49 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 50 4PY 0.00000 0.00000 0.00000 0.00001 0.00001 + 51 4PZ 0.00000 0.00000 0.00000 0.00001 0.00001 + 52 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 53 5PY 0.00001 0.00001 0.00000 0.00001 0.00002 + 54 5PZ 0.00001 0.00001 0.00000 0.00002 0.00001 + 55 5 H 1S 0.00000 0.00001 0.00019 0.00000 0.00019 + 56 2S 0.00000 0.00004 0.00017 0.00000 0.00017 + 57 3S 0.00000 0.00000 0.00001 0.00000 0.00001 + 58 4PX 0.00000 0.00000 0.00001 0.00000 0.00001 + 59 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 60 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001 + 61 5PX 0.00000 0.00001 0.00001 0.00000 0.00002 + 62 5PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 63 5PZ 0.00000 0.00001 0.00002 0.00000 0.00001 + 46 47 48 49 50 + 46 4 H 1S 0.35863 + 47 2S 0.11890 0.08451 + 48 3S 0.00411 0.00474 0.00058 + 49 4PX 0.00000 0.00000 0.00000 0.00052 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00052 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00002 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5 H 1S -0.00025 -0.00195 -0.00042 0.00001 0.00001 + 56 2S -0.00195 -0.00335 -0.00055 0.00004 0.00004 + 57 3S -0.00042 -0.00055 -0.00006 0.00000 0.00000 + 58 4PX 0.00001 0.00004 0.00000 0.00000 0.00000 + 59 4PY 0.00001 0.00004 0.00000 0.00000 0.00000 + 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 5PX 0.00019 0.00017 0.00001 0.00001 0.00001 + 62 5PY 0.00019 0.00017 0.00001 0.00001 0.00001 + 63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 4PZ 0.00052 + 52 5PX 0.00000 0.00009 + 53 5PY 0.00000 0.00000 0.00009 + 54 5PZ 0.00002 0.00000 0.00000 0.00009 + 55 5 H 1S 0.00000 0.00019 0.00019 0.00000 0.35863 + 56 2S 0.00000 0.00017 0.00017 0.00000 0.11890 + 57 3S 0.00000 0.00001 0.00001 0.00000 0.00411 + 58 4PX 0.00000 0.00001 0.00001 0.00000 0.00000 + 59 4PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 60 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 61 5PX 0.00000 0.00001 0.00002 0.00000 0.00000 + 62 5PY 0.00000 0.00002 0.00001 0.00000 0.00000 + 63 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000 + 56 57 58 59 60 + 56 2S 0.08451 + 57 3S 0.00474 0.00058 + 58 4PX 0.00000 0.00000 0.00052 + 59 4PY 0.00000 0.00000 0.00000 0.00052 + 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00052 + 61 5PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 62 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 61 62 63 + 61 5PX 0.00009 + 62 5PY 0.00000 0.00009 + 63 5PZ 0.00000 0.00000 0.00009 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00008 1.00004 1.00004 0.00000 + 2 2S 2.00230 1.00115 1.00115 0.00000 + 3 3S 0.72997 0.36499 0.36499 0.00000 + 4 4S 0.29204 0.14602 0.14602 0.00000 + 5 5S -0.02098 -0.01049 -0.01049 0.00000 + 6 6PX 1.99230 0.99615 0.99615 0.00000 + 7 6PY 1.99230 0.99615 0.99615 0.00000 + 8 6PZ 1.99230 0.99615 0.99615 0.00000 + 9 7PX 0.49592 0.24796 0.24796 0.00000 + 10 7PY 0.49592 0.24796 0.24796 0.00000 + 11 7PZ 0.49592 0.24796 0.24796 0.00000 + 12 8PX 0.31420 0.15710 0.15710 0.00000 + 13 8PY 0.31420 0.15710 0.15710 0.00000 + 14 8PZ 0.31420 0.15710 0.15710 0.00000 + 15 9PX -0.00919 -0.00460 -0.00460 0.00000 + 16 9PY -0.00919 -0.00460 -0.00460 0.00000 + 17 9PZ -0.00919 -0.00460 -0.00460 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.07382 0.03691 0.03691 0.00000 + 20 10D-1 0.07382 0.03691 0.03691 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.07382 0.03691 0.03691 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.01280 0.00640 0.00640 0.00000 + 25 11D-1 0.01280 0.00640 0.00640 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.01280 0.00640 0.00640 0.00000 + 28 2 H 1S 0.73080 0.36540 0.36540 0.00000 + 29 2S 0.33284 0.16642 0.16642 0.00000 + 30 3S 0.00991 0.00495 0.00495 0.00000 + 31 4PX 0.00419 0.00210 0.00210 0.00000 + 32 4PY 0.00419 0.00210 0.00210 0.00000 + 33 4PZ 0.00419 0.00210 0.00210 0.00000 + 34 5PX 0.00105 0.00052 0.00052 0.00000 + 35 5PY 0.00105 0.00052 0.00052 0.00000 + 36 5PZ 0.00105 0.00052 0.00052 0.00000 + 37 3 H 1S 0.73080 0.36540 0.36540 0.00000 + 38 2S 0.33284 0.16642 0.16642 0.00000 + 39 3S 0.00991 0.00495 0.00495 0.00000 + 40 4PX 0.00419 0.00210 0.00210 0.00000 + 41 4PY 0.00419 0.00210 0.00210 0.00000 + 42 4PZ 0.00419 0.00210 0.00210 0.00000 + 43 5PX 0.00105 0.00052 0.00052 0.00000 + 44 5PY 0.00105 0.00052 0.00052 0.00000 + 45 5PZ 0.00105 0.00052 0.00052 0.00000 + 46 4 H 1S 0.73080 0.36540 0.36540 0.00000 + 47 2S 0.33284 0.16642 0.16642 0.00000 + 48 3S 0.00991 0.00495 0.00495 0.00000 + 49 4PX 0.00419 0.00210 0.00210 0.00000 + 50 4PY 0.00419 0.00210 0.00210 0.00000 + 51 4PZ 0.00419 0.00210 0.00210 0.00000 + 52 5PX 0.00105 0.00052 0.00052 0.00000 + 53 5PY 0.00105 0.00052 0.00052 0.00000 + 54 5PZ 0.00105 0.00052 0.00052 0.00000 + 55 5 H 1S 0.73080 0.36540 0.36540 0.00000 + 56 2S 0.33284 0.16642 0.16642 0.00000 + 57 3S 0.00991 0.00495 0.00495 0.00000 + 58 4PX 0.00419 0.00210 0.00210 0.00000 + 59 4PY 0.00419 0.00210 0.00210 0.00000 + 60 4PZ 0.00419 0.00210 0.00210 0.00000 + 61 5PX 0.00105 0.00052 0.00052 0.00000 + 62 5PY 0.00105 0.00052 0.00052 0.00000 + 63 5PZ 0.00105 0.00052 0.00052 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 Si 11.997817 0.411281 0.411281 0.411281 0.411281 + 2 H 0.411281 0.701130 -0.007716 -0.007716 -0.007716 + 3 H 0.411281 -0.007716 0.701130 -0.007716 -0.007716 + 4 H 0.411281 -0.007716 -0.007716 0.701130 -0.007716 + 5 H 0.411281 -0.007716 -0.007716 -0.007716 0.701130 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.357057 0.000000 + 2 H -0.089264 0.000000 + 3 H -0.089264 0.000000 + 4 H -0.089264 0.000000 + 5 H -0.089264 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 69.0026 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8631 YY= -16.8631 ZZ= -16.8631 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= -1.4000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.5234 YYYY= -43.5234 ZZZZ= -43.5234 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.3201 XXZZ= -14.3201 YYZZ= -14.3201 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.130182261446D+01 E-N=-7.366220196091D+02 KE= 2.911756908893D+02 + Symmetry A KE= 2.130841505847D+02 + Symmetry B1 KE= 2.603051343487D+01 + Symmetry B2 KE= 2.603051343487D+01 + Symmetry B3 KE= 2.603051343487D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.784852 92.240618 + 2 (A1)--O -6.133170 13.239671 + 3 (T2)--O -4.239189 12.193449 + 4 (T2)--O -4.239189 12.193449 + 5 (T2)--O -4.239189 12.193449 + 6 (A1)--O -0.732592 1.061785 + 7 (T2)--O -0.484566 0.821807 + 8 (T2)--O -0.484566 0.821807 + 9 (T2)--O -0.484566 0.821807 + 10 (A1)--V 0.037228 0.096105 + 11 (T2)--V 0.060848 0.082946 + 12 (T2)--V 0.060848 0.082946 + 13 (T2)--V 0.060848 0.082946 + 14 (T2)--V 0.090806 0.140247 + 15 (T2)--V 0.090806 0.140247 + 16 (T2)--V 0.090806 0.140247 + 17 (A1)--V 0.166431 0.441583 + 18 (T2)--V 0.191593 0.486188 + 19 (T2)--V 0.191593 0.486188 + 20 (T2)--V 0.191593 0.486188 + 21 (E)--V 0.199781 0.279599 + 22 (E)--V 0.199781 0.279599 + 23 (A1)--V 0.289847 0.822440 + 24 (T2)--V 0.361119 0.555179 + 25 (T2)--V 0.361119 0.555179 + 26 (T2)--V 0.361119 0.555179 + 27 (T2)--V 0.381293 0.620999 + 28 (T2)--V 0.381293 0.620999 + 29 (T2)--V 0.381293 0.620999 + 30 (T1)--V 0.444206 0.507224 + 31 (T1)--V 0.444206 0.507224 + 32 (T1)--V 0.444206 0.507224 + 33 (E)--V 0.501812 0.666243 + 34 (E)--V 0.501812 0.666243 + 35 (T2)--V 0.581142 0.626063 + 36 (T2)--V 0.581142 0.626063 + 37 (T2)--V 0.581142 0.626063 + 38 (A1)--V 0.617826 0.849881 + 39 (T2)--V 0.660616 1.420394 + 40 (T2)--V 0.660616 1.420394 + 41 (T2)--V 0.660616 1.420394 + 42 (A1)--V 0.740471 1.933518 + 43 (E)--V 0.844861 1.166190 + 44 (E)--V 0.844861 1.166190 + 45 (T2)--V 0.986122 2.129505 + 46 (T2)--V 0.986122 2.129505 + 47 (T2)--V 0.986122 2.129505 + 48 (A1)--V 1.092526 1.668827 + 49 (T2)--V 1.363797 2.132759 + 50 (T2)--V 1.363797 2.132759 + 51 (T2)--V 1.363797 2.132759 + 52 (T1)--V 1.788728 2.125086 + 53 (T1)--V 1.788728 2.125086 + 54 (T1)--V 1.788728 2.125086 + 55 (T2)--V 1.998023 2.347746 + 56 (T2)--V 1.998023 2.347746 + 57 (T2)--V 1.998023 2.347746 + 58 (E)--V 2.140444 2.477537 + 59 (E)--V 2.140444 2.477537 + 60 (A1)--V 2.154056 2.949194 + 61 (T2)--V 2.304556 3.249898 + 62 (T2)--V 2.304556 3.249898 + 63 (T2)--V 2.304556 3.249898 + Total kinetic energy from orbitals= 2.911756908893D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:24:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H4Si1\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,1\Si\H,1,1.48241986\H,1,1.48241986,2,109.47122063\H,1,1.4824 + 1986,2,109.47122063,3,120.,0\H,1,1.48241986,2,109.47122063,3,-120.,0\\ + Version=ES64L-G09RevD.01\State=1-A1\HF=-291.2432212\MP2=-291.3745667\M + P3=-291.399978\PUHF=-291.2432212\PMP2-0=-291.3745667\MP4SDQ=-291.40501 + 9\CCSD=-291.4059822\CCSD(T)=-291.4091512\RMSD=7.192e-09\PG=TD [O(Si1), + 4C3(H1)]\\@ + + + EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. + THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE + OBTAINED THE SPECTRA SHOWN IN FIGURE 8. + A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) + Job cpu time: 0 days 0 hours 1 minutes 3.1 seconds. + File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:24:48 2019. diff --git a/G09/Small_core/Molecules/avdz/SiH4.xyz b/G09/Small_core/Molecules/avdz/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Small_core/Molecules/avdz/SiO.inp b/G09/Small_core/Molecules/avdz/SiO.inp new file mode 100644 index 0000000..7beb78f --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Small_core/Molecules/avdz/SiO.out b/G09/Small_core/Molecules/avdz/SiO.out new file mode 100644 index 0000000..0118aea --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiO.out @@ -0,0 +1,2285 @@ + Entering Gaussian System, Link 0=g09 + Input=SiO.inp + Output=SiO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7862.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7863. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 17:24:49 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + O 1 sio + Variables: + sio 1.51283 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 16 + AtmWgt= 27.9769284 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 17:24:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.512826 + --------------------------------------------------------------------- + Stoichiometry OSi + Framework group C*V[C*(OSi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.550118 + 2 8 0 0.000000 0.000000 -0.962707 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177 + Leave Link 202 at Fri Apr 5 17:24:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.039573247224 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.039573247224 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.039573247224 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.039573247224 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.039573247224 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.039573247224 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.039573247224 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.039573247224 + 0.8230000000D-01 0.1000000000D+01 + Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -1.819253182642 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.819253182642 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -1.819253182642 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -1.819253182642 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.819253182642 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -1.819253182642 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -1.819253182642 + 0.3320000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 39.1769149851 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 17:24:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 3.08D-03 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Fri Apr 5 17:24:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 17:24:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -363.545008860077 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 17:24:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1702638. + IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585 + LenX= 33088585 LenY= 33085228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -363.629145438281 + DIIS: error= 6.45D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -363.629145438281 IErMin= 1 ErrMin= 6.45D-02 + ErrMax= 6.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-01 BMatP= 2.28D-01 + IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.281 Goal= None Shift= 0.000 + GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.24D-02 MaxDP=1.99D-01 OVMax= 2.94D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -363.700464979538 Delta-E= -0.071319541257 Rises=F Damp=T + DIIS: error= 1.56D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -363.700464979538 IErMin= 2 ErrMin= 1.56D-02 + ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 2.28D-01 + IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 + Coeff-Com: 0.178D-01 0.982D+00 + Coeff-En: 0.120D+00 0.880D+00 + Coeff: 0.338D-01 0.966D+00 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.36D-03 MaxDP=3.07D-02 DE=-7.13D-02 OVMax= 1.69D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -363.800398689151 Delta-E= -0.099933709613 Rises=F Damp=F + DIIS: error= 6.25D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -363.800398689151 IErMin= 3 ErrMin= 6.25D-03 + ErrMax= 6.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-02 + IDIUse=3 WtCom= 9.38D-01 WtEn= 6.25D-02 + Coeff-Com: -0.812D-01 0.750D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.762D-01 0.703D-01 0.101D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=1.16D-03 MaxDP=2.22D-02 DE=-9.99D-02 OVMax= 1.60D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -363.802181446208 Delta-E= -0.001782757057 Rises=F Damp=F + DIIS: error= 6.76D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -363.802181446208 IErMin= 4 ErrMin= 6.76D-04 + ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 1.66D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 + Coeff-Com: 0.294D-01-0.427D-01-0.349D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.292D-01-0.424D-01-0.347D+00 0.136D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=4.30D-04 MaxDP=7.84D-03 DE=-1.78D-03 OVMax= 5.82D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -363.802265253548 Delta-E= -0.000083807340 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -363.802265253548 IErMin= 5 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 2.69D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=3.76D-05 MaxDP=5.26D-04 DE=-8.38D-05 OVMax= 8.22D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -363.802267145001 Delta-E= -0.000001891453 Rises=F Damp=F + DIIS: error= 4.81D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -363.802267145001 IErMin= 6 ErrMin= 4.81D-05 + ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 7.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01 + Coeff: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=7.37D-06 MaxDP=9.37D-05 DE=-1.89D-06 OVMax= 1.93D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -363.802267251724 Delta-E= -0.000000106723 Rises=F Damp=F + DIIS: error= 1.52D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -363.802267251724 IErMin= 7 ErrMin= 1.52D-05 + ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 5.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00 + Coeff-Com: 0.135D+01 + Coeff: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00 + Coeff: 0.135D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=3.99D-06 MaxDP=4.70D-05 DE=-1.07D-07 OVMax= 7.85D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -363.802267265290 Delta-E= -0.000000013567 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -363.802267265290 IErMin= 8 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 6.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01 + Coeff-Com: -0.633D+00 0.154D+01 + Coeff: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01 + Coeff: -0.633D+00 0.154D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=2.03D-05 DE=-1.36D-08 OVMax= 1.73D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -363.802267266293 Delta-E= -0.000000001003 Rises=F Damp=F + DIIS: error= 7.26D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -363.802267266293 IErMin= 9 ErrMin= 7.26D-07 + ErrMax= 7.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 2.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02 + Coeff-Com: 0.335D-01-0.230D+00 0.119D+01 + Coeff: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02 + Coeff: 0.335D-01-0.230D+00 0.119D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=3.95D-06 DE=-1.00D-09 OVMax= 2.81D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -363.802267266321 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -363.802267266321 IErMin=10 ErrMin= 1.22D-07 + ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02 + Coeff-Com: -0.344D-02 0.469D-01-0.412D+00 0.137D+01 + Coeff: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02 + Coeff: -0.344D-02 0.469D-01-0.412D+00 0.137D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=5.02D-08 MaxDP=9.28D-07 DE=-2.83D-11 OVMax= 5.93D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -363.802267266322 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.57D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -363.802267266322 IErMin=11 ErrMin= 5.57D-09 + ErrMax= 5.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 1.00D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03 + Coeff-Com: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01 + Coeff: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03 + Coeff: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=2.54D-09 MaxDP=3.33D-08 DE=-3.41D-13 OVMax= 3.09D-08 + + SCF Done: E(ROHF) = -363.802267266 A.U. after 11 cycles + NFock= 11 Conv=0.25D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.636593595308D+02 PE=-9.462172139575D+02 EE= 1.795786721753D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 17:24:50 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.32D-06 + Largest core mixing into a valence orbital is 3.41D-06 + Largest valence mixing into a core orbital is 4.32D-06 + Largest core mixing into a valence orbital is 3.41D-06 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 11 NBE= 11 NFC= 1 NFV= 0 + NROrb= 49 NOA= 10 NOB= 10 NVA= 39 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.11492541D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11492541D+02 + + Singles contribution to E2= -0.4670091511D-16 + Leave Link 801 at Fri Apr 5 17:24:51 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 10 LenV= 33323715 + LASXX= 129815 LTotXX= 129815 LenRXX= 129815 + LTotAB= 146754 MaxLAS= 727650 LenRXY= 727650 + NonZer= 767340 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2430329 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 10 LenV= 33323715 + LASXX= 129815 LTotXX= 129815 LenRXX= 727650 + LTotAB= 92105 MaxLAS= 727650 LenRXY= 92105 + NonZer= 767340 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2392619 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1512496411D-01 E2= -0.3963655663D-01 + alpha-beta T2 = 0.8717091360D-01 E2= -0.2194897371D+00 + beta-beta T2 = 0.1512496411D-01 E2= -0.3963655663D-01 + ANorm= 0.1057081284D+01 + E2 = -0.2987628504D+00 EUMP2 = -0.36410103011668D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.36380226727D+03 E(PMP2)= -0.36410103012D+03 + Leave Link 804 at Fri Apr 5 17:24:52 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + MP4(R+Q)= -0.23378138D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.2031747D-02 conv= 1.00D-05. + RLE energy= -0.2936142548 + E3= 0.75766911D-02 EROMP3= -0.36409345343D+03 + E4(SDQ)= -0.15515586D-01 ROMP4(SDQ)= -0.36410896901D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29352397 E(Corr)= -364.09579124 + NORM(A)= 0.10542118D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 4.9877205D-01 conv= 1.00D-05. + RLE energy= -0.2919923848 + DE(Corr)= -0.28483450 E(CORR)= -364.08710176 Delta= 8.69D-03 + NORM(A)= 0.10537723D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.8748243D-01 conv= 1.00D-05. + RLE energy= -0.2959191232 + DE(Corr)= -0.28819186 E(CORR)= -364.09045912 Delta=-3.36D-03 + NORM(A)= 0.10571718D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.1956332D-01 conv= 1.00D-05. + RLE energy= -0.3080060833 + DE(Corr)= -0.29065556 E(CORR)= -364.09292282 Delta=-2.46D-03 + NORM(A)= 0.11051828D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 4.7698625D-01 conv= 1.00D-05. + RLE energy= -0.3017153237 + DE(Corr)= -0.31833743 E(CORR)= -364.12060469 Delta=-2.77D-02 + NORM(A)= 0.10700018D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 5.4753057D-02 conv= 1.00D-05. + RLE energy= -0.3022091875 + DE(Corr)= -0.30029253 E(CORR)= -364.10255979 Delta= 1.80D-02 + NORM(A)= 0.10729814D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.9942335D-03 conv= 1.00D-05. + RLE energy= -0.3021715953 + DE(Corr)= -0.30213235 E(CORR)= -364.10439961 Delta=-1.84D-03 + NORM(A)= 0.10731897D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.5802809D-03 conv= 1.00D-05. + RLE energy= -0.3021734035 + DE(Corr)= -0.30218732 E(CORR)= -364.10445458 Delta=-5.50D-05 + NORM(A)= 0.10732024D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 7.7930906D-04 conv= 1.00D-05. + RLE energy= -0.3021706359 + DE(Corr)= -0.30216647 E(CORR)= -364.10443373 Delta= 2.08D-05 + NORM(A)= 0.10732191D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.6263876D-04 conv= 1.00D-05. + RLE energy= -0.3021690255 + DE(Corr)= -0.30217044 E(CORR)= -364.10443771 Delta=-3.97D-06 + NORM(A)= 0.10732165D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 7.6641946D-05 conv= 1.00D-05. + RLE energy= -0.3021688380 + DE(Corr)= -0.30216892 E(CORR)= -364.10443618 Delta= 1.52D-06 + NORM(A)= 0.10732170D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 2.6115406D-05 conv= 1.00D-05. + RLE energy= -0.3021693774 + DE(Corr)= -0.30216939 E(CORR)= -364.10443666 Delta=-4.76D-07 + NORM(A)= 0.10732172D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 9.6277717D-06 conv= 1.00D-05. + RLE energy= -0.3021692659 + DE(Corr)= -0.30216923 E(CORR)= -364.10443650 Delta= 1.60D-07 + NORM(A)= 0.10732174D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 5.0262995D-06 conv= 1.00D-05. + RLE energy= -0.3021693902 + DE(Corr)= -0.30216937 E(CORR)= -364.10443664 Delta=-1.35D-07 + NORM(A)= 0.10732175D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.8479385D-06 conv= 1.00D-05. + RLE energy= -0.3021693793 + DE(Corr)= -0.30216935 E(CORR)= -364.10443662 Delta= 1.48D-08 + NORM(A)= 0.10732176D+01 + CI/CC converged in 15 iterations to DelEn= 1.48D-08 Conv= 1.00D-07 ErrA1= 1.85D-06 Conv= 1.00D-05 + Largest amplitude= 4.59D-02 + Time for triples= 47.12 seconds. + T4(CCSD)= -0.16245863D-01 + T5(CCSD)= 0.25880777D-02 + CCSD(T)= -0.36411809441D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 17:27:46 2019, MaxMem= 33554432 cpu: 58.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -68.83766 -20.54588 -6.18462 -4.28610 -4.28566 + Alpha occ. eigenvalues -- -4.28566 -1.27128 -0.61450 -0.47569 -0.47569 + Alpha occ. eigenvalues -- -0.43751 + Alpha virt. eigenvalues -- 0.02062 0.02062 0.05303 0.06943 0.09556 + Alpha virt. eigenvalues -- 0.09556 0.17333 0.21224 0.21224 0.24061 + Alpha virt. eigenvalues -- 0.26342 0.26342 0.31440 0.31440 0.38372 + Alpha virt. eigenvalues -- 0.39674 0.55214 0.55214 0.57341 0.67497 + Alpha virt. eigenvalues -- 0.67497 0.77147 0.77147 0.80830 1.06079 + Alpha virt. eigenvalues -- 1.06079 1.11028 1.28175 1.28175 1.41983 + Alpha virt. eigenvalues -- 1.56266 1.56266 1.69613 2.93907 3.63034 + Alpha virt. eigenvalues -- 3.63034 3.69724 3.69724 3.71127 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -68.83766 -20.54588 -6.18462 -4.28610 -4.28566 + 1 1 Si 1S 1.00086 0.00006 -0.26459 -0.00037 0.00000 + 2 2S -0.00303 0.00056 1.03465 0.00160 0.00000 + 3 3S 0.00108 0.00235 0.03943 -0.00064 0.00000 + 4 4S -0.00124 0.00509 -0.04142 0.00759 0.00000 + 5 5S 0.00000 0.00036 -0.00006 0.00204 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.99408 + 8 6PZ -0.00001 0.00011 -0.00047 0.99434 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.02105 + 11 7PZ -0.00034 -0.00332 -0.00422 0.01692 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00497 + 14 8PZ 0.00044 -0.00291 0.01415 -0.00731 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00085 + 17 9PZ 0.00001 0.00015 0.00021 0.00037 0.00000 + 18 10D 0 0.00014 0.00151 0.00101 0.00055 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00033 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00015 0.00061 -0.00366 0.00117 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00080 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00001 0.99728 -0.00058 0.00216 0.00000 + 29 2S 0.00008 0.01619 0.00127 -0.00301 0.00000 + 30 3S -0.00033 -0.00821 -0.00180 -0.00300 0.00000 + 31 4S 0.00079 -0.00399 0.02644 -0.00942 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00070 + 34 5PZ -0.00001 0.00129 0.00122 -0.00473 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00057 + 37 6PZ -0.00032 -0.00419 -0.00214 -0.00261 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00144 + 40 7PZ 0.00026 -0.00111 0.00852 -0.00224 0.00000 + 41 8D 0 0.00000 0.00027 0.00105 -0.00185 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00055 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00016 -0.00157 -0.00174 -0.00094 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00071 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -4.28566 -1.27128 -0.61450 -0.47569 -0.47569 + 1 1 Si 1S 0.00000 0.02121 0.04985 0.00000 0.00000 + 2 2S 0.00000 -0.09700 -0.20259 0.00000 0.00000 + 3 3S 0.00000 0.11234 0.38710 0.00000 0.00000 + 4 4S 0.00000 -0.06680 0.21648 0.00000 0.00000 + 5 5S 0.00000 -0.02731 -0.01966 0.00000 0.00000 + 6 6PX 0.99408 0.00000 0.00000 -0.09721 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.09721 + 8 6PZ 0.00000 0.08435 0.04172 0.00000 0.00000 + 9 7PX 0.02105 0.00000 0.00000 0.19826 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.19826 + 11 7PZ 0.00000 -0.07856 -0.04983 0.00000 0.00000 + 12 8PX -0.00497 0.00000 0.00000 0.10029 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.10029 + 14 8PZ 0.00000 0.05572 0.06444 0.00000 0.00000 + 15 9PX 0.00085 0.00000 0.00000 -0.01087 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.01087 + 17 9PZ 0.00000 0.00565 0.00058 0.00000 0.00000 + 18 10D 0 0.00000 0.03467 0.03755 0.00000 0.00000 + 19 10D+1 -0.00033 0.00000 0.00000 -0.07129 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.07129 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.02533 -0.02459 0.00000 0.00000 + 24 11D+1 0.00080 0.00000 0.00000 0.00102 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00102 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 -0.21504 0.06959 0.00000 0.00000 + 29 2S 0.00000 0.43772 -0.16580 0.00000 0.00000 + 30 3S 0.00000 0.51376 -0.25483 0.00000 0.00000 + 31 4S 0.00000 0.14023 -0.01496 0.00000 0.00000 + 32 5PX 0.00070 0.00000 0.00000 0.54337 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.54337 + 34 5PZ 0.00000 0.09290 0.45818 0.00000 0.00000 + 35 6PX -0.00057 0.00000 0.00000 0.41316 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.41316 + 37 6PZ 0.00000 0.08817 0.28187 0.00000 0.00000 + 38 7PX 0.00144 0.00000 0.00000 0.07514 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.07514 + 40 7PZ 0.00000 0.02022 0.02325 0.00000 0.00000 + 41 8D 0 0.00000 0.01393 0.01652 0.00000 0.00000 + 42 8D+1 0.00055 0.00000 0.00000 0.01813 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.01813 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.02646 0.01945 0.00000 0.00000 + 47 9D+1 -0.00071 0.00000 0.00000 0.04205 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.04205 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O V V V V + Eigenvalues -- -0.43751 0.02062 0.02062 0.05303 0.06943 + 1 1 Si 1S 0.03697 0.00000 0.00000 -0.01296 0.00879 + 2 2S -0.14809 0.00000 0.00000 0.04829 -0.03233 + 3 3S 0.30479 0.00000 0.00000 -0.11849 0.07748 + 4 4S 0.42671 0.00000 0.00000 0.26063 -0.71428 + 5 5S 0.03211 0.00000 0.00000 0.84544 -2.30314 + 6 6PX 0.00000 -0.10731 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 -0.10731 0.00000 0.00000 + 8 6PZ -0.16666 0.00000 0.00000 0.01063 -0.04132 + 9 7PX 0.00000 0.24195 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.24195 0.00000 0.00000 + 11 7PZ 0.36791 0.00000 0.00000 -0.00726 0.13021 + 12 8PX 0.00000 0.42273 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.42273 0.00000 0.00000 + 14 8PZ 0.21440 0.00000 0.00000 -0.63550 1.25279 + 15 9PX 0.00000 0.73824 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.73824 0.00000 0.00000 + 17 9PZ -0.00381 0.00000 0.00000 1.12368 0.60817 + 18 10D 0 -0.06862 0.00000 0.00000 0.07074 -0.01539 + 19 10D+1 0.00000 0.06630 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.06630 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00949 0.00000 0.00000 0.09102 -0.24424 + 24 11D+1 0.00000 0.04124 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.04124 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00090 0.00000 0.00000 -0.01357 -0.02075 + 29 2S 0.00467 0.00000 0.00000 0.04003 0.04887 + 30 3S 0.03803 0.00000 0.00000 0.00593 0.10365 + 31 4S 0.06695 0.00000 0.00000 -0.78157 2.75209 + 32 5PX 0.00000 -0.18596 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 -0.18596 0.00000 0.00000 + 34 5PZ -0.34565 0.00000 0.00000 0.04671 -0.02606 + 35 6PX 0.00000 -0.15753 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 -0.15753 0.00000 0.00000 + 37 6PZ -0.22213 0.00000 0.00000 0.01558 0.13505 + 38 7PX 0.00000 -0.30442 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 -0.30442 0.00000 0.00000 + 40 7PZ -0.02345 0.00000 0.00000 -0.55848 0.58685 + 41 8D 0 -0.01259 0.00000 0.00000 0.00265 0.00183 + 42 8D+1 0.00000 0.00157 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00157 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.01394 0.00000 0.00000 -0.00379 0.02969 + 47 9D+1 0.00000 -0.01655 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 -0.01655 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.09556 0.09556 0.17333 0.21224 0.21224 + 1 1 Si 1S 0.00000 0.00000 0.00756 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.05890 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.25188 0.00000 0.00000 + 4 4S 0.00000 0.00000 -2.43624 0.00000 0.00000 + 5 5S 0.00000 0.00000 -1.21115 0.00000 0.00000 + 6 6PX 0.00000 0.12903 0.00000 0.00000 0.00000 + 7 6PY 0.12903 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.04479 0.00000 0.00000 + 9 7PX 0.00000 -0.26406 0.00000 0.00000 0.00000 + 10 7PY -0.26406 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.10727 0.00000 0.00000 + 12 8PX 0.00000 -0.78515 0.00000 0.00000 0.00000 + 13 8PY -0.78515 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 1.07776 0.00000 0.00000 + 15 9PX 0.00000 1.12787 0.00000 0.00000 0.00000 + 16 9PY 1.12787 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.68787 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 -0.14773 0.00000 0.00000 + 19 10D+1 0.00000 -0.03241 0.00000 0.00000 0.00000 + 20 10D-1 -0.03241 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.04149 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.04149 + 23 11D 0 0.00000 0.00000 -1.06936 0.00000 0.00000 + 24 11D+1 0.00000 -0.26019 0.00000 0.00000 0.00000 + 25 11D-1 -0.26019 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.98042 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.98042 + 28 2 O 1S 0.00000 0.00000 0.02584 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.05183 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.09470 0.00000 0.00000 + 31 4S 0.00000 0.00000 3.91028 0.00000 0.00000 + 32 5PX 0.00000 0.12641 0.00000 0.00000 0.00000 + 33 5PY 0.12641 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00000 0.00000 -0.14362 0.00000 0.00000 + 35 6PX 0.00000 0.16435 0.00000 0.00000 0.00000 + 36 6PY 0.16435 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 -0.03519 0.00000 0.00000 + 38 7PX 0.00000 -0.21891 0.00000 0.00000 0.00000 + 39 7PY -0.21891 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 1.15432 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 -0.01066 0.00000 0.00000 + 42 8D+1 0.00000 -0.00366 0.00000 0.00000 0.00000 + 43 8D-1 -0.00366 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.01151 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.01151 + 46 9D 0 0.00000 0.00000 -0.00766 0.00000 0.00000 + 47 9D+1 0.00000 0.00899 0.00000 0.00000 0.00000 + 48 9D-1 0.00899 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 -0.01623 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 -0.01623 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.24061 0.26342 0.26342 0.31440 0.31440 + 1 1 Si 1S 0.01555 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.16766 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.07117 0.00000 0.00000 0.00000 0.00000 + 4 4S 4.76787 0.00000 0.00000 0.00000 0.00000 + 5 5S -0.05264 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00536 0.00000 0.00000 0.07989 + 7 6PY 0.00000 0.00000 0.00536 0.07989 0.00000 + 8 6PZ 0.02550 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00483 0.00000 0.00000 -0.20959 + 10 7PY 0.00000 0.00000 0.00483 -0.20959 0.00000 + 11 7PZ -0.09300 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 -0.65939 0.00000 0.00000 -1.05410 + 13 8PY 0.00000 0.00000 -0.65939 -1.05410 0.00000 + 14 8PZ -2.28011 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 -0.57750 0.00000 0.00000 -0.47102 + 16 9PY 0.00000 0.00000 -0.57750 -0.47102 0.00000 + 17 9PZ 0.86052 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.02219 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.02480 0.00000 0.00000 -0.02214 + 20 10D-1 0.00000 0.00000 0.02480 -0.02214 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.05338 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.26896 0.00000 0.00000 1.76095 + 25 11D-1 0.00000 0.00000 0.26896 1.76095 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.04555 0.00000 0.00000 0.00000 0.00000 + 29 2S -0.05274 0.00000 0.00000 0.00000 0.00000 + 30 3S -0.46024 0.00000 0.00000 0.00000 0.00000 + 31 4S -3.55578 0.00000 0.00000 0.00000 0.00000 + 32 5PX 0.00000 -0.17583 0.00000 0.00000 0.14275 + 33 5PY 0.00000 0.00000 -0.17583 0.14275 0.00000 + 34 5PZ -0.02074 0.00000 0.00000 0.00000 0.00000 + 35 6PX 0.00000 -0.38603 0.00000 0.00000 0.29873 + 36 6PY 0.00000 0.00000 -0.38603 0.29873 0.00000 + 37 6PZ -0.15126 0.00000 0.00000 0.00000 0.00000 + 38 7PX 0.00000 1.95510 0.00000 0.00000 1.81778 + 39 7PY 0.00000 0.00000 1.95510 1.81778 0.00000 + 40 7PZ -3.01440 0.00000 0.00000 0.00000 0.00000 + 41 8D 0 0.01250 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 -0.01865 0.00000 0.00000 -0.01351 + 43 8D-1 0.00000 0.00000 -0.01865 -0.01351 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.08049 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.03423 0.00000 0.00000 0.03571 + 48 9D-1 0.00000 0.00000 0.03423 0.03571 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.38372 0.39674 0.55214 0.55214 0.57341 + 1 1 Si 1S -0.02081 -0.02676 0.00000 0.00000 -0.03706 + 2 2S 0.04423 0.17498 0.00000 0.00000 -0.17574 + 3 3S -0.29977 -0.12254 0.00000 0.00000 -1.04688 + 4 4S -4.74849 -2.32249 0.00000 0.00000 3.19274 + 5 5S -1.67246 -2.01460 0.00000 0.00000 -0.09365 + 6 6PX 0.00000 0.00000 0.28786 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.28786 0.00000 + 8 6PZ 0.03039 0.00788 0.00000 0.00000 0.22111 + 9 7PX 0.00000 0.00000 -1.29800 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 -1.29800 0.00000 + 11 7PZ 0.13690 -0.29042 0.00000 0.00000 -1.00438 + 12 8PX 0.00000 0.00000 1.92638 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 1.92638 0.00000 + 14 8PZ 2.83090 3.65789 0.00000 0.00000 -0.00786 + 15 9PX 0.00000 0.00000 -0.33280 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 -0.33280 0.00000 + 17 9PZ 0.18108 0.38165 0.00000 0.00000 -0.43380 + 18 10D 0 -0.23327 0.20200 0.00000 0.00000 -0.60643 + 19 10D+1 0.00000 0.00000 -0.29394 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 -0.29394 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.09861 -1.97720 0.00000 0.00000 0.55846 + 24 11D+1 0.00000 0.00000 -0.36229 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.36229 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.05804 -0.03929 0.00000 0.00000 0.00599 + 29 2S -0.09793 0.01583 0.00000 0.00000 -0.04776 + 30 3S -0.60941 0.68199 0.00000 0.00000 0.26285 + 31 4S 7.33503 5.27631 0.00000 0.00000 -2.39302 + 32 5PX 0.00000 0.00000 0.04384 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.04384 0.00000 + 34 5PZ 0.07724 0.19001 0.00000 0.00000 -0.14681 + 35 6PX 0.00000 0.00000 -0.14461 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 -0.14461 0.00000 + 37 6PZ 0.72764 0.31648 0.00000 0.00000 -0.16168 + 38 7PX 0.00000 0.00000 -0.79249 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 -0.79249 0.00000 + 40 7PZ 2.26106 -0.10978 0.00000 0.00000 -0.65147 + 41 8D 0 -0.01471 0.02541 0.00000 0.00000 0.01100 + 42 8D+1 0.00000 0.00000 0.00533 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00533 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.16224 -0.11854 0.00000 0.00000 -0.04679 + 47 9D+1 0.00000 0.00000 -0.14372 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 -0.14372 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.67497 0.67497 0.77147 0.77147 0.80830 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.08587 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.42328 + 3 3S 0.00000 0.00000 0.00000 0.00000 -2.40708 + 4 4S 0.00000 0.00000 0.00000 0.00000 11.49254 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.85313 + 6 6PX 0.00000 0.00000 0.06611 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.06611 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07577 + 9 7PX 0.00000 0.00000 -0.32277 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 -0.32277 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09790 + 12 8PX 0.00000 0.00000 0.66077 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.66077 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 -5.51097 + 15 9PX 0.00000 0.00000 0.22410 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.22410 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.12310 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.89728 + 19 10D+1 0.00000 0.00000 1.26425 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 1.26425 0.00000 + 21 10D+2 0.00000 1.16627 0.00000 0.00000 0.00000 + 22 10D-2 1.16627 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.90803 + 24 11D+1 0.00000 0.00000 -1.06460 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -1.06460 0.00000 + 26 11D+2 0.00000 -0.69917 0.00000 0.00000 0.00000 + 27 11D-2 -0.69917 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.01802 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.13668 + 30 3S 0.00000 0.00000 0.00000 0.00000 -1.20073 + 31 4S 0.00000 0.00000 0.00000 0.00000 -10.00408 + 32 5PX 0.00000 0.00000 0.19759 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.19759 0.00000 + 34 5PZ 0.00000 0.00000 0.00000 0.00000 0.04268 + 35 6PX 0.00000 0.00000 0.36776 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.36776 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.00000 -0.92253 + 38 7PX 0.00000 0.00000 -1.03132 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 -1.03132 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.00000 -3.29881 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00775 + 42 8D+1 0.00000 0.00000 -0.01854 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 -0.01854 0.00000 + 44 8D+2 0.00000 0.00241 0.00000 0.00000 0.00000 + 45 8D-2 0.00241 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 -0.46174 + 47 9D+1 0.00000 0.00000 -0.05337 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 -0.05337 0.00000 + 49 9D+2 0.00000 0.10784 0.00000 0.00000 0.00000 + 50 9D-2 0.10784 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.06079 1.06079 1.11028 1.28175 1.28175 + 1 1 Si 1S 0.00000 0.00000 0.02166 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.11992 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.21194 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.45465 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.33476 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.08068 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.08068 + 8 6PZ 0.00000 0.00000 0.24707 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.64381 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.64381 + 11 7PZ 0.00000 0.00000 -1.72041 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 -0.22811 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.22811 + 14 8PZ 0.00000 0.00000 -2.10057 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.12246 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.12246 + 17 9PZ 0.00000 0.00000 -0.00500 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 1.69721 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.79134 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.79134 + 21 10D+2 -0.33889 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 -0.33889 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.04111 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.04510 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.04510 + 26 11D+2 -0.08196 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 -0.08196 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.08952 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.15099 0.00000 0.00000 + 30 3S 0.00000 0.00000 -1.87360 0.00000 0.00000 + 31 4S 0.00000 0.00000 -3.88042 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.40935 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.40935 + 34 5PZ 0.00000 0.00000 -0.21148 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 -0.13478 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 -0.13478 + 37 6PZ 0.00000 0.00000 -1.89811 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.56313 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.56313 + 40 7PZ 0.00000 0.00000 -0.96072 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.01412 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 -0.02850 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02850 + 44 8D+2 -0.03320 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 -0.03320 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.05660 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 1.30369 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 1.30369 + 49 9D+2 1.06573 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 1.06573 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.41983 1.56266 1.56266 1.69613 2.93907 + 1 1 Si 1S -0.07567 0.00000 0.00000 -0.03053 -0.07508 + 2 2S -0.66385 0.00000 0.00000 -0.42719 -0.69067 + 3 3S -2.79746 0.00000 0.00000 -1.50913 -3.02174 + 4 4S 4.58472 0.00000 0.00000 -1.87931 -3.57125 + 5 5S 0.76302 0.00000 0.00000 -0.76285 -0.29655 + 6 6PX 0.00000 0.00000 0.07208 0.00000 0.00000 + 7 6PY 0.00000 0.07208 0.00000 0.00000 0.00000 + 8 6PZ -0.11214 0.00000 0.00000 -0.00426 -0.15057 + 9 7PX 0.00000 0.00000 -0.61509 0.00000 0.00000 + 10 7PY 0.00000 -0.61509 0.00000 0.00000 0.00000 + 11 7PZ 1.74940 0.00000 0.00000 1.45477 3.73173 + 12 8PX 0.00000 0.00000 -0.17113 0.00000 0.00000 + 13 8PY 0.00000 -0.17113 0.00000 0.00000 0.00000 + 14 8PZ -3.20082 0.00000 0.00000 0.90610 1.75199 + 15 9PX 0.00000 0.00000 0.15878 0.00000 0.00000 + 16 9PY 0.00000 0.15878 0.00000 0.00000 0.00000 + 17 9PZ -0.13348 0.00000 0.00000 0.26855 -0.05905 + 18 10D 0 -0.62818 0.00000 0.00000 -0.40416 -1.76785 + 19 10D+1 0.00000 0.00000 0.81409 0.00000 0.00000 + 20 10D-1 0.00000 0.81409 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 1.27263 0.00000 0.00000 -0.02032 -0.08927 + 24 11D+1 0.00000 0.00000 -0.01448 0.00000 0.00000 + 25 11D-1 0.00000 -0.01448 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S -0.04640 0.00000 0.00000 -0.05782 -0.08673 + 29 2S 0.25527 0.00000 0.00000 0.66279 -2.29761 + 30 3S 0.18753 0.00000 0.00000 -0.21621 5.79788 + 31 4S -4.18522 0.00000 0.00000 3.60400 3.31646 + 32 5PX 0.00000 0.00000 -0.91891 0.00000 0.00000 + 33 5PY 0.00000 -0.91891 0.00000 0.00000 0.00000 + 34 5PZ 0.51534 0.00000 0.00000 -0.84892 -0.43705 + 35 6PX 0.00000 0.00000 1.66199 0.00000 0.00000 + 36 6PY 0.00000 1.66199 0.00000 0.00000 0.00000 + 37 6PZ 0.53303 0.00000 0.00000 2.56995 4.29263 + 38 7PX 0.00000 0.00000 -0.35359 0.00000 0.00000 + 39 7PY 0.00000 -0.35359 0.00000 0.00000 0.00000 + 40 7PZ -0.43427 0.00000 0.00000 0.61227 0.94302 + 41 8D 0 -0.03310 0.00000 0.00000 -0.02147 -0.04966 + 42 8D+1 0.00000 0.00000 -0.02275 0.00000 0.00000 + 43 8D-1 0.00000 -0.02275 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 1.46742 0.00000 0.00000 1.00115 1.76835 + 47 9D+1 0.00000 0.00000 0.82355 0.00000 0.00000 + 48 9D-1 0.00000 0.82355 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 3.63034 3.63034 3.69724 3.69724 3.71127 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00327 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.27464 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.58545 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.26928 + 5 5S 0.00000 0.00000 0.00000 0.00000 -0.04125 + 6 6PX 0.00000 0.00000 0.00059 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00059 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05864 + 9 7PX 0.00000 0.00000 0.20503 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.20503 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.22870 + 12 8PX 0.00000 0.00000 0.32696 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.32696 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.35431 + 15 9PX 0.00000 0.00000 0.04051 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.04051 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.02920 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.11630 + 19 10D+1 0.00000 0.00000 -0.20201 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 -0.20201 0.00000 + 21 10D+2 0.04575 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.04575 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.17485 + 24 11D+1 0.00000 0.00000 -0.18312 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 -0.18312 0.00000 + 26 11D+2 0.07543 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.07543 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00264 + 29 2S 0.00000 0.00000 0.00000 0.00000 0.01578 + 30 3S 0.00000 0.00000 0.00000 0.00000 0.11525 + 31 4S 0.00000 0.00000 0.00000 0.00000 0.00896 + 32 5PX 0.00000 0.00000 0.03058 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.03058 0.00000 + 34 5PZ 0.00000 0.00000 0.00000 0.00000 0.05711 + 35 6PX 0.00000 0.00000 -0.21046 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 -0.21046 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.00000 -0.26609 + 38 7PX 0.00000 0.00000 -0.35432 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 -0.35432 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.00000 -0.25152 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 1.22316 + 42 8D+1 0.00000 0.00000 1.21075 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 1.21075 0.00000 + 44 8D+2 1.17396 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 1.17396 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 -0.94110 + 47 9D+1 0.00000 0.00000 -0.87602 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 -0.87602 0.00000 + 49 9D+2 -0.61364 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 -0.61364 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07603 + 2 2S -0.29442 1.14290 + 3 3S 0.02360 -0.09366 0.25692 + 4 4S 0.03486 -0.14341 0.20472 0.23520 + 5 5S -0.00036 0.00182 -0.00089 0.01129 0.00217 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00255 0.00915 -0.02582 -0.06015 -0.00644 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.01022 -0.04111 0.08383 0.15174 0.01497 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00901 -0.03558 0.09710 0.10105 0.00408 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00004 0.00012 -0.00029 -0.00188 -0.00029 + 18 10D 0 -0.00006 0.00024 -0.00244 -0.02350 -0.00389 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00059 0.00224 -0.00961 0.00058 0.00148 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00084 0.00659 0.00537 0.03492 0.00490 + 29 2S 0.00094 -0.00825 -0.01349 -0.06313 -0.00854 + 30 3S -0.00026 -0.00572 -0.02942 -0.07324 -0.00781 + 31 4S -0.00150 0.00685 0.03141 0.01477 -0.00141 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.01170 -0.04939 0.08250 -0.05459 -0.02265 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00796 -0.03498 0.05122 -0.03961 -0.01509 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ -0.00127 0.00561 0.00446 -0.00670 -0.00177 + 41 8D 0 0.00037 -0.00175 0.00417 -0.00278 -0.00111 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00132 -0.00625 0.00618 -0.00345 -0.00156 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99765 + 7 6PY 0.00000 0.99765 + 8 6PZ 0.00000 0.00000 1.02534 + 9 7PX 0.00165 0.00000 0.00000 0.03975 + 10 7PY 0.00000 0.00165 0.00000 0.00000 0.03975 + 11 7PZ 0.00000 0.00000 -0.05319 0.00000 0.00000 + 12 8PX -0.01469 0.00000 0.00000 0.01978 0.00000 + 13 8PY 0.00000 -0.01469 0.00000 0.00000 0.01978 + 14 8PZ 0.00000 0.00000 -0.03562 0.00000 0.00000 + 15 9PX 0.00191 0.00000 0.00000 -0.00214 0.00000 + 16 9PY 0.00000 0.00191 0.00000 0.00000 -0.00214 + 17 9PZ 0.00000 0.00000 0.00150 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01647 0.00000 0.00000 + 19 10D+1 0.00660 0.00000 0.00000 -0.01414 0.00000 + 20 10D-1 0.00000 0.00660 0.00000 0.00000 -0.01414 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00358 0.00000 0.00000 + 24 11D+1 0.00069 0.00000 0.00000 0.00022 0.00000 + 25 11D-1 0.00000 0.00069 0.00000 0.00000 0.00022 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 -0.01313 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.02624 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.02338 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00934 0.00000 0.00000 + 32 5PX -0.05213 0.00000 0.00000 0.10774 0.00000 + 33 5PY 0.00000 -0.05213 0.00000 0.00000 0.10774 + 34 5PZ 0.00000 0.00000 0.07985 0.00000 0.00000 + 35 6PX -0.04073 0.00000 0.00000 0.08190 0.00000 + 36 6PY 0.00000 -0.04073 0.00000 0.00000 0.08190 + 37 6PZ 0.00000 0.00000 0.05362 0.00000 0.00000 + 38 7PX -0.00587 0.00000 0.00000 0.01493 0.00000 + 39 7PY 0.00000 -0.00587 0.00000 0.00000 0.01493 + 40 7PZ 0.00000 0.00000 0.00435 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00212 0.00000 0.00000 + 42 8D+1 -0.00121 0.00000 0.00000 0.00361 0.00000 + 43 8D-1 0.00000 -0.00121 0.00000 0.00000 0.00361 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00444 0.00000 0.00000 + 47 9D+1 -0.00479 0.00000 0.00000 0.00832 0.00000 + 48 9D-1 0.00000 -0.00479 0.00000 0.00000 0.00832 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.14433 + 12 8PX 0.00000 0.01008 + 13 8PY 0.00000 0.00000 0.01008 + 14 8PZ 0.07112 0.00000 0.00000 0.05348 + 15 9PX 0.00000 -0.00109 0.00000 0.00000 0.00012 + 16 9PY 0.00000 0.00000 -0.00109 0.00000 0.00000 + 17 9PZ -0.00187 0.00000 0.00000 -0.00047 0.00000 + 18 10D 0 -0.02984 0.00000 0.00000 -0.01035 0.00000 + 19 10D+1 0.00000 -0.00715 0.00000 0.00000 0.00077 + 20 10D-1 0.00000 0.00000 -0.00715 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00674 0.00000 0.00000 -0.00102 0.00000 + 24 11D+1 0.00000 0.00010 0.00000 0.00000 -0.00001 + 25 11D-1 0.00000 0.00000 0.00010 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.01048 0.00000 0.00000 -0.01023 0.00000 + 29 2S -0.02452 0.00000 0.00000 0.01470 0.00000 + 30 3S -0.01368 0.00000 0.00000 0.02038 0.00000 + 31 4S 0.01410 0.00000 0.00000 0.02166 0.00000 + 32 5PX 0.00000 0.05449 0.00000 0.00000 -0.00590 + 33 5PY 0.00000 0.00000 0.05449 0.00000 0.00000 + 34 5PZ -0.15739 0.00000 0.00000 -0.03936 0.00000 + 35 6PX 0.00000 0.04144 0.00000 0.00000 -0.00449 + 36 6PY 0.00000 0.00000 0.04144 0.00000 0.00000 + 37 6PZ -0.10272 0.00000 0.00000 -0.02455 0.00000 + 38 7PX 0.00000 0.00753 0.00000 0.00000 -0.00082 + 39 7PY 0.00000 0.00000 0.00753 0.00000 0.00000 + 40 7PZ -0.01144 0.00000 0.00000 -0.00226 0.00000 + 41 8D 0 -0.00658 0.00000 0.00000 -0.00083 0.00000 + 42 8D+1 0.00000 0.00182 0.00000 0.00000 -0.00020 + 43 8D-1 0.00000 0.00000 0.00182 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00818 0.00000 0.00000 -0.00027 0.00000 + 47 9D+1 0.00000 0.00422 0.00000 0.00000 -0.00046 + 48 9D-1 0.00000 0.00000 0.00422 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00012 + 17 9PZ 0.00000 0.00005 + 18 10D 0 0.00000 0.00048 0.00732 + 19 10D+1 0.00000 0.00000 0.00000 0.00508 + 20 10D-1 0.00077 0.00000 0.00000 0.00000 0.00508 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00019 -0.00246 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00007 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 -0.00103 -0.00339 0.00000 0.00000 + 29 2S 0.00000 0.00236 0.00865 0.00000 0.00000 + 30 3S 0.00000 0.00261 0.00562 0.00000 0.00000 + 31 4S 0.00000 0.00053 -0.00028 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 -0.03874 0.00000 + 33 5PY -0.00590 0.00000 0.00000 0.00000 -0.03874 + 34 5PZ 0.00000 0.00211 0.04414 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 -0.02946 0.00000 + 36 6PY -0.00449 0.00000 0.00000 0.00000 -0.02946 + 37 6PZ 0.00000 0.00151 0.02887 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 -0.00536 0.00000 + 39 7PY -0.00082 0.00000 0.00000 0.00000 -0.00536 + 40 7PZ 0.00000 0.00022 0.00319 0.00000 0.00000 + 41 8D 0 0.00000 0.00014 0.00197 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 -0.00129 0.00000 + 43 8D-1 -0.00020 0.00000 0.00000 0.00000 -0.00129 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00021 0.00260 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 -0.00300 0.00000 + 48 9D-1 -0.00046 0.00000 0.00000 0.00000 -0.00300 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00135 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00436 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00696 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00639 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00266 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00055 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00055 + 34 5PZ 0.00000 0.00000 -0.01691 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00042 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00042 + 37 6PZ 0.00000 0.00000 -0.01127 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00008 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00008 + 40 7PZ 0.00000 0.00000 -0.00134 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 -0.00088 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 -0.00128 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00004 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 1.04566 + 29 2S 0.00000 0.00000 -0.08951 0.21938 + 30 3S 0.00000 0.00000 -0.13637 0.26718 0.33041 + 31 4S 0.00000 0.00000 -0.03515 0.06417 0.07841 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00000 0.00000 0.01287 -0.03688 -0.08217 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 -0.00373 -0.00924 -0.03493 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 -0.00387 0.00489 0.00357 + 41 8D 0 0.00000 0.00000 -0.00159 0.00331 0.00247 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 -0.00592 0.00827 0.00813 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.02517 + 32 5PX 0.00000 0.29525 + 33 5PY 0.00000 0.00000 0.29525 + 34 5PZ -0.01690 0.00000 0.00000 0.33805 + 35 6PX 0.00000 0.22450 0.00000 0.00000 0.17071 + 36 6PY 0.00000 0.00000 0.22450 0.00000 0.00000 + 37 6PZ -0.00674 0.00000 0.00000 0.21412 0.00000 + 38 7PX 0.00000 0.04083 0.00000 0.00000 0.03104 + 39 7PY 0.00000 0.00000 0.04083 0.00000 0.00000 + 40 7PZ 0.00117 0.00000 0.00000 0.02066 0.00000 + 41 8D 0 0.00091 0.00000 0.00000 0.01322 0.00000 + 42 8D+1 0.00000 0.00985 0.00000 0.00000 0.00749 + 43 8D-1 0.00000 0.00000 0.00985 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00246 0.00000 0.00000 0.01619 0.00000 + 47 9D+1 0.00000 0.02285 0.00000 0.00000 0.01737 + 48 9D-1 0.00000 0.00000 0.02285 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 6PY 0.17071 + 37 6PZ 0.00000 0.13659 + 38 7PX 0.00000 0.00000 0.00565 + 39 7PY 0.03104 0.00000 0.00000 0.00565 + 40 7PZ 0.00000 0.01354 0.00000 0.00000 0.00158 + 41 8D 0 0.00000 0.00868 0.00000 0.00000 0.00097 + 42 8D+1 0.00000 0.00000 0.00136 0.00000 0.00000 + 43 8D-1 0.00749 0.00000 0.00000 0.00136 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.01093 0.00000 0.00000 0.00130 + 47 9D+1 0.00000 0.00000 0.00316 0.00000 0.00000 + 48 9D-1 0.01737 0.00000 0.00000 0.00316 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00063 + 42 8D+1 0.00000 0.00033 + 43 8D-1 0.00000 0.00000 0.00033 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00086 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00076 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00076 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D 0 0.00128 + 47 9D+1 0.00000 0.00177 + 48 9D-1 0.00000 0.00000 0.00177 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07603 + 2 2S -0.29442 1.14290 + 3 3S 0.02360 -0.09366 0.25692 + 4 4S 0.03486 -0.14341 0.20472 0.23520 + 5 5S -0.00036 0.00182 -0.00089 0.01129 0.00217 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00255 0.00915 -0.02582 -0.06015 -0.00644 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.01022 -0.04111 0.08383 0.15174 0.01497 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00901 -0.03558 0.09710 0.10105 0.00408 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00004 0.00012 -0.00029 -0.00188 -0.00029 + 18 10D 0 -0.00006 0.00024 -0.00244 -0.02350 -0.00389 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00059 0.00224 -0.00961 0.00058 0.00148 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00084 0.00659 0.00537 0.03492 0.00490 + 29 2S 0.00094 -0.00825 -0.01349 -0.06313 -0.00854 + 30 3S -0.00026 -0.00572 -0.02942 -0.07324 -0.00781 + 31 4S -0.00150 0.00685 0.03141 0.01477 -0.00141 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.01170 -0.04939 0.08250 -0.05459 -0.02265 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00796 -0.03498 0.05122 -0.03961 -0.01509 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ -0.00127 0.00561 0.00446 -0.00670 -0.00177 + 41 8D 0 0.00037 -0.00175 0.00417 -0.00278 -0.00111 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00132 -0.00625 0.00618 -0.00345 -0.00156 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 0.99765 + 7 6PY 0.00000 0.99765 + 8 6PZ 0.00000 0.00000 1.02534 + 9 7PX 0.00165 0.00000 0.00000 0.03975 + 10 7PY 0.00000 0.00165 0.00000 0.00000 0.03975 + 11 7PZ 0.00000 0.00000 -0.05319 0.00000 0.00000 + 12 8PX -0.01469 0.00000 0.00000 0.01978 0.00000 + 13 8PY 0.00000 -0.01469 0.00000 0.00000 0.01978 + 14 8PZ 0.00000 0.00000 -0.03562 0.00000 0.00000 + 15 9PX 0.00191 0.00000 0.00000 -0.00214 0.00000 + 16 9PY 0.00000 0.00191 0.00000 0.00000 -0.00214 + 17 9PZ 0.00000 0.00000 0.00150 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.01647 0.00000 0.00000 + 19 10D+1 0.00660 0.00000 0.00000 -0.01414 0.00000 + 20 10D-1 0.00000 0.00660 0.00000 0.00000 -0.01414 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00358 0.00000 0.00000 + 24 11D+1 0.00069 0.00000 0.00000 0.00022 0.00000 + 25 11D-1 0.00000 0.00069 0.00000 0.00000 0.00022 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 -0.01313 0.00000 0.00000 + 29 2S 0.00000 0.00000 0.02624 0.00000 0.00000 + 30 3S 0.00000 0.00000 0.02338 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00934 0.00000 0.00000 + 32 5PX -0.05213 0.00000 0.00000 0.10774 0.00000 + 33 5PY 0.00000 -0.05213 0.00000 0.00000 0.10774 + 34 5PZ 0.00000 0.00000 0.07985 0.00000 0.00000 + 35 6PX -0.04073 0.00000 0.00000 0.08190 0.00000 + 36 6PY 0.00000 -0.04073 0.00000 0.00000 0.08190 + 37 6PZ 0.00000 0.00000 0.05362 0.00000 0.00000 + 38 7PX -0.00587 0.00000 0.00000 0.01493 0.00000 + 39 7PY 0.00000 -0.00587 0.00000 0.00000 0.01493 + 40 7PZ 0.00000 0.00000 0.00435 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00212 0.00000 0.00000 + 42 8D+1 -0.00121 0.00000 0.00000 0.00361 0.00000 + 43 8D-1 0.00000 -0.00121 0.00000 0.00000 0.00361 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00444 0.00000 0.00000 + 47 9D+1 -0.00479 0.00000 0.00000 0.00832 0.00000 + 48 9D-1 0.00000 -0.00479 0.00000 0.00000 0.00832 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.14433 + 12 8PX 0.00000 0.01008 + 13 8PY 0.00000 0.00000 0.01008 + 14 8PZ 0.07112 0.00000 0.00000 0.05348 + 15 9PX 0.00000 -0.00109 0.00000 0.00000 0.00012 + 16 9PY 0.00000 0.00000 -0.00109 0.00000 0.00000 + 17 9PZ -0.00187 0.00000 0.00000 -0.00047 0.00000 + 18 10D 0 -0.02984 0.00000 0.00000 -0.01035 0.00000 + 19 10D+1 0.00000 -0.00715 0.00000 0.00000 0.00077 + 20 10D-1 0.00000 0.00000 -0.00715 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00674 0.00000 0.00000 -0.00102 0.00000 + 24 11D+1 0.00000 0.00010 0.00000 0.00000 -0.00001 + 25 11D-1 0.00000 0.00000 0.00010 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.01048 0.00000 0.00000 -0.01023 0.00000 + 29 2S -0.02452 0.00000 0.00000 0.01470 0.00000 + 30 3S -0.01368 0.00000 0.00000 0.02038 0.00000 + 31 4S 0.01410 0.00000 0.00000 0.02166 0.00000 + 32 5PX 0.00000 0.05449 0.00000 0.00000 -0.00590 + 33 5PY 0.00000 0.00000 0.05449 0.00000 0.00000 + 34 5PZ -0.15739 0.00000 0.00000 -0.03936 0.00000 + 35 6PX 0.00000 0.04144 0.00000 0.00000 -0.00449 + 36 6PY 0.00000 0.00000 0.04144 0.00000 0.00000 + 37 6PZ -0.10272 0.00000 0.00000 -0.02455 0.00000 + 38 7PX 0.00000 0.00753 0.00000 0.00000 -0.00082 + 39 7PY 0.00000 0.00000 0.00753 0.00000 0.00000 + 40 7PZ -0.01144 0.00000 0.00000 -0.00226 0.00000 + 41 8D 0 -0.00658 0.00000 0.00000 -0.00083 0.00000 + 42 8D+1 0.00000 0.00182 0.00000 0.00000 -0.00020 + 43 8D-1 0.00000 0.00000 0.00182 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00818 0.00000 0.00000 -0.00027 0.00000 + 47 9D+1 0.00000 0.00422 0.00000 0.00000 -0.00046 + 48 9D-1 0.00000 0.00000 0.00422 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00012 + 17 9PZ 0.00000 0.00005 + 18 10D 0 0.00000 0.00048 0.00732 + 19 10D+1 0.00000 0.00000 0.00000 0.00508 + 20 10D-1 0.00077 0.00000 0.00000 0.00000 0.00508 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.00019 -0.00246 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00007 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 -0.00103 -0.00339 0.00000 0.00000 + 29 2S 0.00000 0.00236 0.00865 0.00000 0.00000 + 30 3S 0.00000 0.00261 0.00562 0.00000 0.00000 + 31 4S 0.00000 0.00053 -0.00028 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 -0.03874 0.00000 + 33 5PY -0.00590 0.00000 0.00000 0.00000 -0.03874 + 34 5PZ 0.00000 0.00211 0.04414 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 -0.02946 0.00000 + 36 6PY -0.00449 0.00000 0.00000 0.00000 -0.02946 + 37 6PZ 0.00000 0.00151 0.02887 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 -0.00536 0.00000 + 39 7PY -0.00082 0.00000 0.00000 0.00000 -0.00536 + 40 7PZ 0.00000 0.00022 0.00319 0.00000 0.00000 + 41 8D 0 0.00000 0.00014 0.00197 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 -0.00129 0.00000 + 43 8D-1 -0.00020 0.00000 0.00000 0.00000 -0.00129 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00021 0.00260 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 -0.00300 0.00000 + 48 9D-1 -0.00046 0.00000 0.00000 0.00000 -0.00300 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00135 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00436 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00696 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00639 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00266 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00055 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00055 + 34 5PZ 0.00000 0.00000 -0.01691 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00042 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00042 + 37 6PZ 0.00000 0.00000 -0.01127 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00008 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00008 + 40 7PZ 0.00000 0.00000 -0.00134 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 -0.00088 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 -0.00128 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00004 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 1.04566 + 29 2S 0.00000 0.00000 -0.08951 0.21938 + 30 3S 0.00000 0.00000 -0.13637 0.26718 0.33041 + 31 4S 0.00000 0.00000 -0.03515 0.06417 0.07841 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00000 0.00000 0.01287 -0.03688 -0.08217 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 -0.00373 -0.00924 -0.03493 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 -0.00387 0.00489 0.00357 + 41 8D 0 0.00000 0.00000 -0.00159 0.00331 0.00247 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 -0.00592 0.00827 0.00813 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.02517 + 32 5PX 0.00000 0.29525 + 33 5PY 0.00000 0.00000 0.29525 + 34 5PZ -0.01690 0.00000 0.00000 0.33805 + 35 6PX 0.00000 0.22450 0.00000 0.00000 0.17071 + 36 6PY 0.00000 0.00000 0.22450 0.00000 0.00000 + 37 6PZ -0.00674 0.00000 0.00000 0.21412 0.00000 + 38 7PX 0.00000 0.04083 0.00000 0.00000 0.03104 + 39 7PY 0.00000 0.00000 0.04083 0.00000 0.00000 + 40 7PZ 0.00117 0.00000 0.00000 0.02066 0.00000 + 41 8D 0 0.00091 0.00000 0.00000 0.01322 0.00000 + 42 8D+1 0.00000 0.00985 0.00000 0.00000 0.00749 + 43 8D-1 0.00000 0.00000 0.00985 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00246 0.00000 0.00000 0.01619 0.00000 + 47 9D+1 0.00000 0.02285 0.00000 0.00000 0.01737 + 48 9D-1 0.00000 0.00000 0.02285 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 6PY 0.17071 + 37 6PZ 0.00000 0.13659 + 38 7PX 0.00000 0.00000 0.00565 + 39 7PY 0.03104 0.00000 0.00000 0.00565 + 40 7PZ 0.00000 0.01354 0.00000 0.00000 0.00158 + 41 8D 0 0.00000 0.00868 0.00000 0.00000 0.00097 + 42 8D+1 0.00000 0.00000 0.00136 0.00000 0.00000 + 43 8D-1 0.00749 0.00000 0.00000 0.00136 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.01093 0.00000 0.00000 0.00130 + 47 9D+1 0.00000 0.00000 0.00316 0.00000 0.00000 + 48 9D-1 0.01737 0.00000 0.00000 0.00316 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00063 + 42 8D+1 0.00000 0.00033 + 43 8D-1 0.00000 0.00000 0.00033 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00086 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00076 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00076 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D 0 0.00128 + 47 9D+1 0.00000 0.00177 + 48 9D-1 0.00000 0.00000 0.00177 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15205 + 2 2S -0.15350 2.28579 + 3 3S -0.00137 -0.03469 0.51384 + 4 4S 0.00250 -0.07611 0.34940 0.47041 + 5 5S -0.00001 0.00047 -0.00097 0.01870 0.00434 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00028 0.00260 0.00028 + 29 2S 0.00000 -0.00008 -0.00447 -0.02714 -0.00285 + 30 3S 0.00000 -0.00076 -0.02041 -0.06402 -0.00564 + 31 4S -0.00005 0.00176 0.03164 0.02077 -0.00203 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00001 -0.00110 0.02294 -0.00853 -0.00103 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00041 -0.01353 0.04935 -0.02742 -0.00373 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ -0.00006 0.00204 0.00512 -0.00821 -0.00131 + 41 8D 0 0.00000 -0.00007 0.00072 -0.00012 -0.00001 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00010 -0.00327 0.00368 -0.00085 -0.00005 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.99530 + 7 6PY 0.00000 1.99530 + 8 6PZ 0.00000 0.00000 2.05068 + 9 7PX 0.00097 0.00000 0.00000 0.07950 + 10 7PY 0.00000 0.00097 0.00000 0.00000 0.07950 + 11 7PZ 0.00000 0.00000 -0.03122 0.00000 0.00000 + 12 8PX -0.00237 0.00000 0.00000 0.02512 0.00000 + 13 8PY 0.00000 -0.00237 0.00000 0.00000 0.02512 + 14 8PZ 0.00000 0.00000 -0.00574 0.00000 0.00000 + 15 9PX 0.00007 0.00000 0.00000 -0.00088 0.00000 + 16 9PY 0.00000 0.00007 0.00000 0.00000 -0.00088 + 17 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00057 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00256 0.00000 0.00000 + 31 4S 0.00000 0.00000 0.00058 0.00000 0.00000 + 32 5PX -0.00025 0.00000 0.00000 0.01621 0.00000 + 33 5PY 0.00000 -0.00025 0.00000 0.00000 0.01621 + 34 5PZ 0.00000 0.00000 -0.00342 0.00000 0.00000 + 35 6PX -0.00307 0.00000 0.00000 0.05010 0.00000 + 36 6PY 0.00000 -0.00307 0.00000 0.00000 0.05010 + 37 6PZ 0.00000 0.00000 -0.01167 0.00000 0.00000 + 38 7PX -0.00042 0.00000 0.00000 0.01002 0.00000 + 39 7PY 0.00000 -0.00042 0.00000 0.00000 0.01002 + 40 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 -0.00016 0.00000 0.00000 + 42 8D+1 -0.00002 0.00000 0.00000 0.00073 0.00000 + 43 8D-1 0.00000 -0.00002 0.00000 0.00000 0.00073 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 -0.00116 0.00000 0.00000 + 47 9D+1 -0.00084 0.00000 0.00000 0.00711 0.00000 + 48 9D-1 0.00000 -0.00084 0.00000 0.00000 0.00711 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.28866 + 12 8PX 0.00000 0.02017 + 13 8PY 0.00000 0.00000 0.02017 + 14 8PZ 0.09033 0.00000 0.00000 0.10697 + 15 9PX 0.00000 -0.00138 0.00000 0.00000 0.00024 + 16 9PY 0.00000 0.00000 -0.00138 0.00000 0.00000 + 17 9PZ -0.00077 0.00000 0.00000 -0.00059 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S -0.00107 0.00000 0.00000 0.00128 0.00000 + 29 2S 0.01408 0.00000 0.00000 -0.00981 0.00000 + 30 3S 0.01245 0.00000 0.00000 -0.02342 0.00000 + 31 4S -0.00802 0.00000 0.00000 -0.02469 0.00000 + 32 5PX 0.00000 0.00958 0.00000 0.00000 -0.00039 + 33 5PY 0.00000 0.00000 0.00958 0.00000 0.00000 + 34 5PZ 0.06809 0.00000 0.00000 0.00228 0.00000 + 35 6PX 0.00000 0.03263 0.00000 0.00000 -0.00169 + 36 6PY 0.00000 0.00000 0.03263 0.00000 0.00000 + 37 6PZ 0.08506 0.00000 0.00000 0.00168 0.00000 + 38 7PX 0.00000 0.01079 0.00000 0.00000 -0.00103 + 39 7PY 0.00000 0.00000 0.01079 0.00000 0.00000 + 40 7PZ -0.00067 0.00000 0.00000 -0.00120 0.00000 + 41 8D 0 0.00151 0.00000 0.00000 -0.00003 0.00000 + 42 8D+1 0.00000 0.00015 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00015 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00242 0.00000 0.00000 -0.00006 0.00000 + 47 9D+1 0.00000 0.00196 0.00000 0.00000 -0.00003 + 48 9D-1 0.00000 0.00000 0.00196 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00024 + 17 9PZ 0.00000 0.00009 + 18 10D 0 0.00000 0.00000 0.01465 + 19 10D+1 0.00000 0.00000 0.00000 0.01017 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01017 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 -0.00269 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00008 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00005 -0.00065 0.00000 0.00000 + 29 2S 0.00000 -0.00060 0.00723 0.00000 0.00000 + 30 3S 0.00000 -0.00140 0.00492 0.00000 0.00000 + 31 4S 0.00000 -0.00049 -0.00007 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.01527 0.00000 + 33 5PY -0.00039 0.00000 0.00000 0.00000 0.01527 + 34 5PZ 0.00000 0.00008 0.01635 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.02871 0.00000 + 36 6PY -0.00169 0.00000 0.00000 0.00000 0.02871 + 37 6PZ 0.00000 0.00035 0.00404 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00234 0.00000 + 39 7PY -0.00103 0.00000 0.00000 0.00000 0.00234 + 40 7PZ 0.00000 0.00019 -0.00089 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00015 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00047 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00047 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00001 -0.00039 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00252 0.00000 + 48 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00252 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00270 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 0.00049 0.00000 0.00000 + 29 2S 0.00000 0.00000 -0.00394 0.00000 0.00000 + 30 3S 0.00000 0.00000 -0.00537 0.00000 0.00000 + 31 4S 0.00000 0.00000 -0.00142 0.00000 0.00000 + 32 5PX 0.00000 0.00000 0.00000 -0.00014 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00014 + 34 5PZ 0.00000 0.00000 0.00190 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 -0.00041 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00041 + 37 6PZ 0.00000 0.00000 0.00614 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 -0.00008 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008 + 40 7PZ 0.00000 0.00000 0.00117 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00003 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 2.09132 + 29 2S 0.00000 0.00000 -0.04031 0.43876 + 30 3S 0.00000 0.00000 -0.05013 0.42333 0.66083 + 31 4S 0.00000 0.00000 -0.00492 0.04979 0.11443 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.05035 + 32 5PX 0.00000 0.59050 + 33 5PY 0.00000 0.00000 0.59050 + 34 5PZ 0.00000 0.00000 0.00000 0.67611 + 35 6PX 0.00000 0.22507 0.00000 0.00000 0.34141 + 36 6PY 0.00000 0.00000 0.22507 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.21466 0.00000 + 38 7PX 0.00000 0.01067 0.00000 0.00000 0.03544 + 39 7PY 0.00000 0.00000 0.01067 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.00540 0.00000 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 6PY 0.34141 + 37 6PZ 0.00000 0.27319 + 38 7PX 0.00000 0.00000 0.01130 + 39 7PY 0.03544 0.00000 0.00000 0.01130 + 40 7PZ 0.00000 0.01545 0.00000 0.00000 0.00316 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00126 + 42 8D+1 0.00000 0.00066 + 43 8D-1 0.00000 0.00000 0.00066 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00089 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00078 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00078 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D 0 0.00256 + 47 9D+1 0.00000 0.00354 + 48 9D-1 0.00000 0.00000 0.00354 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00008 1.00004 1.00004 0.00000 + 2 2S 2.00695 1.00348 1.00348 0.00000 + 3 3S 0.91508 0.45754 0.45754 0.00000 + 4 4S 0.65196 0.32598 0.32598 0.00000 + 5 5S 0.00616 0.00308 0.00308 0.00000 + 6 6PX 1.98937 0.99468 0.99468 0.00000 + 7 6PY 1.98937 0.99468 0.99468 0.00000 + 8 6PZ 1.99478 0.99739 0.99739 0.00000 + 9 7PX 0.18888 0.09444 0.09444 0.00000 + 10 7PY 0.18888 0.09444 0.09444 0.00000 + 11 7PZ 0.52085 0.26042 0.26042 0.00000 + 12 8PX 0.09665 0.04833 0.04833 0.00000 + 13 8PY 0.09665 0.04833 0.04833 0.00000 + 14 8PZ 0.13700 0.06850 0.06850 0.00000 + 15 9PX -0.00510 -0.00255 -0.00255 0.00000 + 16 9PY -0.00510 -0.00255 -0.00255 0.00000 + 17 9PZ -0.00301 -0.00150 -0.00150 0.00000 + 18 10D 0 0.04266 0.02133 0.02133 0.00000 + 19 10D+1 0.05939 0.02969 0.02969 0.00000 + 20 10D-1 0.05939 0.02969 0.02969 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00097 -0.00048 -0.00048 0.00000 + 24 11D+1 -0.00072 -0.00036 -0.00036 0.00000 + 25 11D-1 -0.00072 -0.00036 -0.00036 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 1.99920 0.99960 0.99960 0.00000 + 29 2S 0.84342 0.42171 0.42171 0.00000 + 30 3S 1.04224 0.52112 0.52112 0.00000 + 31 4S 0.22762 0.11381 0.11381 0.00000 + 32 5PX 0.86652 0.43326 0.43326 0.00000 + 33 5PY 0.86652 0.43326 0.43326 0.00000 + 34 5PZ 0.99373 0.49686 0.49686 0.00000 + 35 6PX 0.70818 0.35409 0.35409 0.00000 + 36 6PY 0.70818 0.35409 0.35409 0.00000 + 37 6PZ 0.59401 0.29700 0.29700 0.00000 + 38 7PX 0.07902 0.03951 0.03951 0.00000 + 39 7PY 0.07902 0.03951 0.03951 0.00000 + 40 7PZ 0.02017 0.01008 0.01008 0.00000 + 41 8D 0 0.00415 0.00208 0.00208 0.00000 + 42 8D+1 0.00276 0.00138 0.00138 0.00000 + 43 8D-1 0.00276 0.00138 0.00138 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00392 0.00196 0.00196 0.00000 + 47 9D+1 0.01504 0.00752 0.00752 0.00000 + 48 9D-1 0.01504 0.00752 0.00752 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 12.494356 0.434134 + 2 O 0.434134 8.637376 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.000000 0.000000 + 2 O 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 1.071510 0.000000 + 2 O -1.071510 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 1.071510 0.000000 + 2 O -1.071510 0.000000 + Electronic spatial extent (au): = 81.6303 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 3.6543 Tot= 3.6543 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.2338 YY= -16.2338 ZZ= -21.3645 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.7102 YY= 1.7102 ZZ= -3.4205 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1376 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0642 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0642 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.6950 YYYY= -20.6950 ZZZZ= -91.4987 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.8983 XXZZ= -17.8551 YYZZ= -17.8551 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.917691498509D+01 E-N=-9.462172141538D+02 KE= 3.636593595308D+02 + Symmetry A1 KE= 3.073227506041D+02 + Symmetry A2 KE= 1.360913870233D-51 + Symmetry B1 KE= 2.816830446334D+01 + Symmetry B2 KE= 2.816830446334D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -68.837658 92.242575 + 2 O -20.545881 29.205178 + 3 O -6.184619 13.248813 + 4 O -4.286103 12.195068 + 5 O -4.285660 12.190263 + 6 O -4.285660 12.190263 + 7 O -1.271276 2.894777 + 8 O -0.614500 2.265711 + 9 O -0.475693 1.893889 + 10 O -0.475693 1.893889 + 11 O -0.437513 1.609253 + 12 V 0.020618 0.492629 + 13 V 0.020618 0.492629 + 14 V 0.053032 0.152502 + 15 V 0.069432 0.163318 + 16 V 0.095562 0.541645 + 17 V 0.095562 0.541645 + 18 V 0.173333 0.442302 + 19 V 0.212238 0.295755 + 20 V 0.212238 0.295755 + 21 V 0.240615 0.500441 + 22 V 0.263417 0.426711 + 23 V 0.263417 0.426711 + 24 V 0.314401 0.584295 + 25 V 0.314401 0.584295 + 26 V 0.383723 0.727236 + 27 V 0.396740 0.972657 + 28 V 0.552136 1.862773 + 29 V 0.552136 1.862773 + 30 V 0.573407 1.688371 + 31 V 0.674968 1.101867 + 32 V 0.674968 1.101867 + 33 V 0.771471 1.426878 + 34 V 0.771471 1.426878 + 35 V 0.808303 1.533973 + 36 V 1.060794 1.225357 + 37 V 1.060794 1.225357 + 38 V 1.110277 2.959442 + 39 V 1.281750 1.950273 + 40 V 1.281750 1.950273 + 41 V 1.419829 2.778815 + 42 V 1.562662 3.695187 + 43 V 1.562662 3.695187 + 44 V 1.696133 3.918449 + 45 V 2.939075 5.314732 + 46 V 3.630342 4.802279 + 47 V 3.630342 4.802279 + 48 V 3.697242 4.909755 + 49 V 3.697242 4.909755 + 50 V 3.711273 5.021341 + Total kinetic energy from orbitals= 3.636593595308D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 17:27:47 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\O1Si1\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri + nt\\G2\\0,1\Si\O,1,1.51282579\\Version=ES64L-G09RevD.01\State=1-SG\HF= + -363.8022673\MP2=-364.1010301\MP3=-364.0934534\PUHF=-363.8022673\PMP2- + 0=-364.1010301\MP4SDQ=-364.108969\CCSD=-364.1044366\CCSD(T)=-364.11809 + 44\RMSD=2.541e-09\PG=C*V [C*(O1Si1)]\\@ + + + ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. + --ERNEST RUTHERFORD, 1871-1937. + Job cpu time: 0 days 0 hours 1 minutes 1.1 seconds. + File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 17:27:47 2019. diff --git a/G09/Small_core/Molecules/avdz/SiO.xyz b/G09/Small_core/Molecules/avdz/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/G09/Small_core/Molecules/avdz/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Small_core/Molecules/avdz/ccsdt_sc_avdz.template b/G09/Small_core/Molecules/avdz/ccsdt_sc_avdz.template new file mode 100644 index 0000000..2694725 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/ccsdt_sc_avdz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint + +G2 + diff --git a/G09/Small_core/Molecules/avdz/create_ezfio.sh b/G09/Small_core/Molecules/avdz/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Small_core/Molecules/avdz/create_input.sh b/G09/Small_core/Molecules/avdz/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/G09/Small_core/Molecules/avdz/create_input.sh @@ -0,0 +1,17 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi + diff --git a/G09/Small_core/Molecules/avdz/run_g09.sh b/G09/Small_core/Molecules/avdz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Molecules/avdz/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Molecules/avdz/slurm-43352.out b/G09/Small_core/Molecules/avdz/slurm-43352.out new file mode 100644 index 0000000..e69de29 diff --git a/G09/Small_core/Molecules/avqz/BeH.inp b/G09/Small_core/Molecules/avqz/BeH.inp new file mode 100644 index 0000000..4813768 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/BeH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Small_core/Molecules/avqz/BeH.out b/G09/Small_core/Molecules/avqz/BeH.out new file mode 100644 index 0000000..48841fe --- /dev/null +++ b/G09/Small_core/Molecules/avqz/BeH.out @@ -0,0 +1,9534 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43354/Gau-6753.inp" -scrdir="/mnt/beegfs/tmpdir/43354/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6754. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:15:06 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:15:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Fri Apr 5 14:15:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.1463000000D+05 0.1327516170D-03 + 0.2191000000D+04 0.1035835056D-02 + 0.4982000000D+03 0.5434143175D-02 + 0.1409000000D+03 0.2232446363D-01 + 0.4586000000D+02 0.7612320048D-01 + 0.1647000000D+02 0.2034707062D+00 + 0.6319000000D+01 0.4053901546D+00 + 0.2535000000D+01 0.4144369862D+00 + Atom Be1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.1409000000D+03 -0.3522177829D-03 + 0.4586000000D+02 -0.1571478792D-02 + 0.1647000000D+02 -0.1660997957D-01 + 0.6319000000D+01 -0.6834562510D-01 + 0.2535000000D+01 -0.3412886698D+00 + 0.1035000000D+01 -0.6320379960D+00 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.2528000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 + 0.1052000000D+00 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813 + 0.4261000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.507885565813 + 0.1551147000D-01 0.1000000000D+01 + Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813 + 0.1403000000D+02 0.3343303856D-01 + 0.3168000000D+01 0.2090156248D+00 + 0.9024000000D+00 0.8463721749D+00 + Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.507885565813 + 0.3036000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.507885565813 + 0.1130000000D+00 0.1000000000D+01 + Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.507885565813 + 0.4286000000D-01 0.1000000000D+01 + Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.507885565813 + 0.1062631000D-01 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.507885565813 + 0.1072000000D+01 0.1000000000D+01 + Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.507885565813 + 0.4410000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.507885565813 + 0.1811000000D+00 0.1000000000D+01 + Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.507885565813 + 0.3118689000D-01 0.1000000000D+01 + Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.507885565813 + 0.4810000000D+00 0.1000000000D+01 + Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.507885565813 + 0.2550000000D+00 0.1000000000D+01 + Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.507885565813 + 0.6928315000D-01 0.1000000000D+01 + Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.507885565813 + 0.4150000000D+00 0.1000000000D+01 + Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.507885565813 + 0.1667140700D+00 0.1000000000D+01 + Atom H2 Shell 21 S 3 bf 81 - 81 0.000000000000 0.000000000000 -2.031542263251 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H2 Shell 22 S 1 bf 82 - 82 0.000000000000 0.000000000000 -2.031542263251 + 0.7977000000D+00 0.1000000000D+01 + Atom H2 Shell 23 S 1 bf 83 - 83 0.000000000000 0.000000000000 -2.031542263251 + 0.2581000000D+00 0.1000000000D+01 + Atom H2 Shell 24 S 1 bf 84 - 84 0.000000000000 0.000000000000 -2.031542263251 + 0.8989000000D-01 0.1000000000D+01 + Atom H2 Shell 25 S 1 bf 85 - 85 0.000000000000 0.000000000000 -2.031542263251 + 0.2363000000D-01 0.1000000000D+01 + Atom H2 Shell 26 P 1 bf 86 - 88 0.000000000000 0.000000000000 -2.031542263251 + 0.2292000000D+01 0.1000000000D+01 + Atom H2 Shell 27 P 1 bf 89 - 91 0.000000000000 0.000000000000 -2.031542263251 + 0.8380000000D+00 0.1000000000D+01 + Atom H2 Shell 28 P 1 bf 92 - 94 0.000000000000 0.000000000000 -2.031542263251 + 0.2920000000D+00 0.1000000000D+01 + Atom H2 Shell 29 P 1 bf 95 - 97 0.000000000000 0.000000000000 -2.031542263251 + 0.8480000000D-01 0.1000000000D+01 + Atom H2 Shell 30 D 1 bf 98 - 102 0.000000000000 0.000000000000 -2.031542263251 + 0.2062000000D+01 0.1000000000D+01 + Atom H2 Shell 31 D 1 bf 103 - 107 0.000000000000 0.000000000000 -2.031542263251 + 0.6620000000D+00 0.1000000000D+01 + Atom H2 Shell 32 D 1 bf 108 - 112 0.000000000000 0.000000000000 -2.031542263251 + 0.1900000000D+00 0.1000000000D+01 + Atom H2 Shell 33 F 1 bf 113 - 119 0.000000000000 0.000000000000 -2.031542263251 + 0.1397000000D+01 0.1000000000D+01 + Atom H2 Shell 34 F 1 bf 120 - 126 0.000000000000 0.000000000000 -2.031542263251 + 0.3600000000D+00 0.1000000000D+01 + There are 68 symmetry adapted cartesian basis functions of A1 symmetry. + There are 18 symmetry adapted cartesian basis functions of A2 symmetry. + There are 37 symmetry adapted cartesian basis functions of B1 symmetry. + There are 37 symmetry adapted cartesian basis functions of B2 symmetry. + There are 50 symmetry adapted basis functions of A1 symmetry. + There are 16 symmetry adapted basis functions of A2 symmetry. + There are 30 symmetry adapted basis functions of B1 symmetry. + There are 30 symmetry adapted basis functions of B2 symmetry. + 126 basis functions, 180 primitive gaussians, 160 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:15:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 126 RedAO= T EigKep= 3.36D-04 NBF= 50 16 30 30 + NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 50 16 30 30 + Leave Link 302 at Fri Apr 5 14:15:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:15:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.06D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -15.1165795402876 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) + (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (?A) + (?A) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PHI) (PHI) + (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (PHI) (PHI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (?A) + (?A) (PI) (PI) (PHI) (PHI) (PHI) (PHI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) + (PI) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Fri Apr 5 14:15:07 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 97548 IEndB= 97548 NGot= 33554432 MDV= 33499285 + LenX= 33499285 LenY= 33473244 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -15.1337299443058 + DIIS: error= 1.81D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1337299443058 IErMin= 1 ErrMin= 1.81D-02 + ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-02 BMatP= 2.79D-02 + IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.141 Goal= None Shift= 0.000 + GapD= 0.141 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.29D-03 MaxDP=1.21D-01 OVMax= 1.52D-01 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 1.10D-03 CP: 9.52D-01 + E= -15.1417822022586 Delta-E= -0.008052257953 Rises=F Damp=T + DIIS: error= 1.00D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1417822022586 IErMin= 2 ErrMin= 1.00D-02 + ErrMax= 1.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-03 BMatP= 2.79D-02 + IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01 + Coeff-Com: -0.882D+00 0.188D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.794D+00 0.179D+01 + Gap= 0.086 Goal= None Shift= 0.000 + RMSDP=2.47D-03 MaxDP=1.51D-01 DE=-8.05D-03 OVMax= 2.01D-01 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 2.45D-03 CP: 9.18D-01 8.06D-01 + E= -15.1452028549385 Delta-E= -0.003420652680 Rises=F Damp=F + DIIS: error= 7.74D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1452028549385 IErMin= 3 ErrMin= 7.74D-03 + ErrMax= 7.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 7.18D-03 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.74D-02 + Coeff-Com: -0.567D+00 0.108D+01 0.490D+00 + Coeff-En: 0.000D+00 0.253D+00 0.747D+00 + Coeff: -0.523D+00 0.101D+01 0.510D+00 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.56D-03 MaxDP=1.62D-01 DE=-3.42D-03 OVMax= 1.45D-01 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 6.77D-04 CP: 9.27D-01 1.52D+00 4.84D-02 + E= -15.1521709675543 Delta-E= -0.006968112616 Rises=F Damp=F + DIIS: error= 3.14D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1521709675543 IErMin= 4 ErrMin= 3.14D-03 + ErrMax= 3.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-04 BMatP= 1.87D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.14D-02 + Coeff-Com: -0.390D+00 0.730D+00 0.202D+00 0.459D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.378D+00 0.707D+00 0.195D+00 0.476D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=7.69D-04 MaxDP=4.04D-02 DE=-6.97D-03 OVMax= 2.26D-02 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 2.86D-04 CP: 9.18D-01 1.53D+00 2.86D-01 3.98D-01 + E= -15.1525399088834 Delta-E= -0.000368941329 Rises=F Damp=F + DIIS: error= 2.38D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1525399088834 IErMin= 5 ErrMin= 2.38D-03 + ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 2.70D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 + Coeff-Com: -0.181D+00 0.342D+00-0.627D-01-0.293D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D+00 0.334D+00-0.612D-01-0.286D+00 0.119D+01 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=8.66D-04 MaxDP=4.50D-02 DE=-3.69D-04 OVMax= 3.06D-02 + + Cycle 6 Pass 0 IDiag 1: + RMSU= 2.23D-04 CP: 8.96D-01 2.01D+00 6.11D-02 3.51D-01 -9.96D-02 + E= -15.1529657390107 Delta-E= -0.000425830127 Rises=F Damp=F + DIIS: error= 9.62D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1529657390107 IErMin= 6 ErrMin= 9.62D-04 + ErrMax= 9.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 1.46D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.62D-03 + Coeff-Com: 0.264D-01-0.465D-01-0.101D+00-0.663D+00 0.636D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.261D-01-0.460D-01-0.999D-01-0.656D+00 0.630D+00 0.115D+01 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=4.28D-04 MaxDP=2.74D-02 DE=-4.26D-04 OVMax= 2.76D-02 + + Cycle 7 Pass 0 IDiag 1: + RMSU= 1.32D-04 CP: 9.04D-01 1.96D+00 1.56D-01 1.18D-01 7.55D-01 + CP: 3.32D-01 + E= -15.1530562827324 Delta-E= -0.000090543722 Rises=F Damp=F + DIIS: error= 4.33D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1530562827324 IErMin= 7 ErrMin= 4.33D-04 + ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-06 BMatP= 3.28D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 + Coeff-Com: 0.106D-01-0.204D-01 0.216D-01-0.176D+00-0.464D-01 0.575D+00 + Coeff-Com: 0.636D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.920D-02 + Coeff-En: 0.991D+00 + Coeff: 0.105D-01-0.203D-01 0.215D-01-0.175D+00-0.462D-01 0.573D+00 + Coeff: 0.637D+00 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=1.58D-04 MaxDP=7.75D-03 DE=-9.05D-05 OVMax= 9.86D-03 + + Cycle 8 Pass 0 IDiag 1: + RMSU= 3.89D-05 CP: 8.96D-01 2.01D+00 1.48D-01 8.93D-02 5.44D-01 + CP: 7.38D-01 4.86D-01 + E= -15.1530766210758 Delta-E= -0.000020338343 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1530766210758 IErMin= 8 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 5.24D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D-02-0.242D-02 0.119D-01 0.124D-01-0.530D-01 0.774D-01 + Coeff-Com: 0.209D+00 0.744D+00 + Coeff: 0.111D-02-0.242D-02 0.119D-01 0.124D-01-0.530D-01 0.774D-01 + Coeff: 0.209D+00 0.744D+00 + Gap= 0.094 Goal= None Shift= 0.000 + RMSDP=2.47D-05 MaxDP=1.18D-03 DE=-2.03D-05 OVMax= 1.63D-03 + + Cycle 9 Pass 0 IDiag 1: + RMSU= 6.67D-06 CP: 8.96D-01 2.01D+00 1.42D-01 1.06D-01 5.16D-01 + CP: 7.42D-01 5.44D-01 7.02D-01 + E= -15.1530772311813 Delta-E= -0.000000610106 Rises=F Damp=F + DIIS: error= 1.50D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1530772311813 IErMin= 9 ErrMin= 1.50D-05 + ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 1.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-02-0.212D-02-0.195D-02 0.892D-02-0.466D-02-0.685D-02 + Coeff-Com: 0.113D-01 0.113D+00 0.881D+00 + Coeff: 0.119D-02-0.212D-02-0.195D-02 0.892D-02-0.466D-02-0.685D-02 + Coeff: 0.113D-01 0.113D+00 0.881D+00 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=3.37D-04 DE=-6.10D-07 OVMax= 5.09D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 10 Pass 1 IDiag 1: + E= -15.1530772509960 Delta-E= -0.000000019815 Rises=F Damp=F + DIIS: error= 8.21D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1530772509960 IErMin= 1 ErrMin= 8.21D-06 + ErrMax= 8.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 2.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=3.37D-04 DE=-1.98D-08 OVMax= 3.42D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 4.31D-06 CP: 1.00D+00 + E= -15.1530772525097 Delta-E= -0.000000001514 Rises=F Damp=F + DIIS: error= 5.65D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1530772525097 IErMin= 2 ErrMin= 5.65D-06 + ErrMax= 5.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D+00 0.527D+00 + Coeff: 0.473D+00 0.527D+00 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=4.32D-06 MaxDP=2.82D-04 DE=-1.51D-09 OVMax= 1.98D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.45D-06 CP: 1.00D+00 5.78D-02 + E= -15.1530772589826 Delta-E= -0.000000006473 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1530772589826 IErMin= 3 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-11 BMatP= 1.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.679D-01 0.182D+00 0.750D+00 + Coeff: 0.679D-01 0.182D+00 0.750D+00 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=2.33D-06 MaxDP=1.40D-04 DE=-6.47D-09 OVMax= 4.71D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.19D-06 CP: 1.00D+00 4.50D-01 2.64D-01 + E= -15.1530772592055 Delta-E= -0.000000000223 Rises=F Damp=F + DIIS: error= 7.11D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1530772592055 IErMin= 4 ErrMin= 7.11D-07 + ErrMax= 7.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 9.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.870D-02 0.342D-01 0.362D+00 0.612D+00 + Coeff: -0.870D-02 0.342D-01 0.362D+00 0.612D+00 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=7.07D-05 DE=-2.23D-10 OVMax= 2.40D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.01D-07 CP: 1.00D+00 3.05D-01 5.71D-01 2.42D-01 + E= -15.1530772592766 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 3.09D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1530772592766 IErMin= 5 ErrMin= 3.09D-07 + ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 2.42D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-01-0.179D-01 0.160D-01 0.294D+00 0.720D+00 + Coeff: -0.125D-01-0.179D-01 0.160D-01 0.294D+00 0.720D+00 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.01D-05 DE=-7.11D-11 OVMax= 8.53D-06 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 2.96D-08 CP: 1.00D+00 3.18D-01 5.35D-01 3.95D-01 4.20D-01 + E= -15.1530772592897 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 7.14D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1530772592897 IErMin= 6 ErrMin= 7.14D-08 + ErrMax= 7.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 3.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-02-0.844D-02-0.179D-01 0.619D-01 0.268D+00 0.700D+00 + Coeff: -0.322D-02-0.844D-02-0.179D-01 0.619D-01 0.268D+00 0.700D+00 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=5.86D-08 MaxDP=3.49D-06 DE=-1.31D-11 OVMax= 1.75D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 6.25D-09 CP: 1.00D+00 3.25D-01 5.20D-01 4.28D-01 5.53D-01 + CP: 5.83D-01 + E= -15.1530772592904 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.62D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1530772592904 IErMin= 7 ErrMin= 8.62D-09 + ErrMax= 8.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-15 BMatP= 1.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-05-0.902D-03-0.407D-02-0.256D-02 0.104D-01 0.127D+00 + Coeff-Com: 0.870D+00 + Coeff: -0.280D-05-0.902D-03-0.407D-02-0.256D-02 0.104D-01 0.127D+00 + Coeff: 0.870D+00 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=1.67D-08 MaxDP=9.64D-07 DE=-6.43D-13 OVMax= 2.54D-07 + + Cycle 17 Pass 1 IDiag 1: + RMSU= 1.69D-09 CP: 1.00D+00 3.24D-01 5.24D-01 4.17D-01 5.68D-01 + CP: 6.23D-01 4.13D-01 + E= -15.1530772592904 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.85D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -15.1530772592904 IErMin= 8 ErrMin= 2.85D-09 + ErrMax= 2.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-16 BMatP= 4.12D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-03 0.259D-03-0.193D-03-0.538D-02-0.158D-01-0.528D-02 + Coeff-Com: 0.300D+00 0.726D+00 + Coeff: 0.246D-03 0.259D-03-0.193D-03-0.538D-02-0.158D-01-0.528D-02 + Coeff: 0.300D+00 0.726D+00 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=4.93D-09 MaxDP=2.55D-07 DE= 3.55D-15 OVMax= 8.95D-08 + + SCF Done: E(ROHF) = -15.1530772593 A.U. after 17 cycles + NFock= 17 Conv=0.49D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514817631082D+01 PE=-3.793354677212D+01 EE= 6.057135225779D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 14:16:14 2019, MaxMem= 33554432 cpu: 67.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 126 + NBasis= 126 NAE= 3 NBE= 2 NFC= 0 NFV= 0 + NROrb= 126 NOA= 3 NOB= 2 NVA= 123 NVB= 124 + + **** Warning!!: The largest alpha MO coefficient is 0.20655539D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.21174787D+02 + + Singles contribution to E2= -0.1556603422D-03 + Leave Link 801 at Fri Apr 5 14:16:18 2019, MaxMem= 33554432 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 32872939 + LASXX= 756534 LTotXX= 756534 LenRXX= 756534 + LTotAB= 782127 MaxLAS= 4868640 LenRXY= 4868640 + NonZer= 5082966 LenScr= 7929856 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 13555030 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 32872939 + LASXX= 506759 LTotXX= 506759 LenRXX= 3245760 + LTotAB= 496870 MaxLAS= 3245760 LenRXY= 496870 + NonZer= 3388644 LenScr= 5767168 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 9509798 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1057148716D-02 E2= -0.2543778081D-02 + alpha-beta T2 = 0.1577134999D-01 E2= -0.5369183555D-01 + beta-beta T2 = 0.4437609364D-04 E2= -0.3893150082D-03 + ANorm= 0.1008485905D+01 + E2 = -0.5678058899D-01 EUMP2 = -0.15209857848276D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15153077259D+02 E(PMP2)= -0.15209857848D+02 + Leave Link 804 at Fri Apr 5 14:16:35 2019, MaxMem= 33554432 cpu: 16.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 6589573 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 16 IRICut= 25 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 16 NMatS0= 0 NMatT0= 6 NMatD0= 16 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + MP4(R+Q)= 0.88416396D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.9713049D-03 conv= 1.00D-05. + RLE energy= -0.0561639626 + E3= -0.82160140D-02 EROMP3= -0.15218073862D+02 + E4(SDQ)= -0.20163604D-02 ROMP4(SDQ)= -0.15220090223D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.56157066E-01 E(Corr)= -15.209234325 + NORM(A)= 0.10081553D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 6.5032826D-02 conv= 1.00D-05. + RLE energy= -0.0569775044 + DE(Corr)= -0.64253364E-01 E(CORR)= -15.217330624 Delta=-8.10D-03 + NORM(A)= 0.10085303D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 6.0938755D-02 conv= 1.00D-05. + RLE energy= -0.0594496963 + DE(Corr)= -0.64490177E-01 E(CORR)= -15.217567436 Delta=-2.37D-04 + NORM(A)= 0.10099166D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 4.7890570D-02 conv= 1.00D-05. + RLE energy= -0.0332427109 + DE(Corr)= -0.65261684E-01 E(CORR)= -15.218338944 Delta=-7.72D-04 + NORM(A)= 0.10067592D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 1.8618631D-01 conv= 1.00D-05. + RLE energy= -0.0651387998 + DE(Corr)= -0.56470398E-01 E(CORR)= -15.209547658 Delta= 8.79D-03 + NORM(A)= 0.10148495D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 1.5969319D-02 conv= 1.00D-05. + RLE energy= -0.0681822185 + DE(Corr)= -0.67212960E-01 E(CORR)= -15.220290219 Delta=-1.07D-02 + NORM(A)= 0.10175807D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 6.3740133D-04 conv= 1.00D-05. + RLE energy= -0.0680924441 + DE(Corr)= -0.68157178E-01 E(CORR)= -15.221234437 Delta=-9.44D-04 + NORM(A)= 0.10174032D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 3.6361997D-04 conv= 1.00D-05. + RLE energy= -0.0681431573 + DE(Corr)= -0.68118832E-01 E(CORR)= -15.221196092 Delta= 3.83D-05 + NORM(A)= 0.10175034D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 6.4158250D-05 conv= 1.00D-05. + RLE energy= -0.0681413442 + DE(Corr)= -0.68141248E-01 E(CORR)= -15.221218507 Delta=-2.24D-05 + NORM(A)= 0.10175001D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 2.7859953D-05 conv= 1.00D-05. + RLE energy= -0.0681398156 + DE(Corr)= -0.68140529E-01 E(CORR)= -15.221217789 Delta= 7.18D-07 + NORM(A)= 0.10174968D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 1.2363627D-05 conv= 1.00D-05. + RLE energy= -0.0681397725 + DE(Corr)= -0.68139826E-01 E(CORR)= -15.221217085 Delta= 7.03D-07 + NORM(A)= 0.10174965D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1 NumPrc= 1. + Norm of the A-vectors is 3.3925048D-06 conv= 1.00D-05. + RLE energy= -0.0681397922 + DE(Corr)= -0.68139775E-01 E(CORR)= -15.221217034 Delta= 5.10D-08 + NORM(A)= 0.10174965D+01 + CI/CC converged in 12 iterations to DelEn= 5.10D-08 Conv= 1.00D-07 ErrA1= 3.39D-06 Conv= 1.00D-05 + Largest amplitude= 2.71D-02 + Time for triples= 31.44 seconds. + T4(CCSD)= -0.74092061D-03 + T5(CCSD)= -0.38594830D-06 + CCSD(T)= -0.15221958341D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 14:19:53 2019, MaxMem= 33554432 cpu: 103.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (SG) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) + (PI) (PI) (DLTA) (DLTA) (SG) (?A) (?A) (PHI) (PHI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PHI) (PHI) + (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (PHI) (PHI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (?A) + (?A) (PHI) (PHI) (PI) (PI) (PHI) (PHI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71538 -0.48356 -0.31033 + Alpha virt. eigenvalues -- 0.01739 0.01739 0.02224 0.03039 0.05649 + Alpha virt. eigenvalues -- 0.05649 0.08238 0.09165 0.09331 0.09331 + Alpha virt. eigenvalues -- 0.10032 0.10032 0.17785 0.21327 0.21327 + Alpha virt. eigenvalues -- 0.22158 0.24080 0.27273 0.27273 0.28268 + Alpha virt. eigenvalues -- 0.28346 0.28346 0.28655 0.28655 0.28890 + Alpha virt. eigenvalues -- 0.28890 0.42982 0.49431 0.49431 0.55683 + Alpha virt. eigenvalues -- 0.62182 0.64065 0.64065 0.64570 0.64570 + Alpha virt. eigenvalues -- 0.74940 0.78317 0.78317 0.79520 0.80027 + Alpha virt. eigenvalues -- 0.80027 0.83857 0.83857 0.84223 0.84223 + Alpha virt. eigenvalues -- 0.86523 0.86523 0.87530 0.87530 0.93699 + Alpha virt. eigenvalues -- 1.02108 1.03957 1.03957 1.15258 1.15258 + Alpha virt. eigenvalues -- 1.23900 1.23900 1.35708 1.49281 1.52058 + Alpha virt. eigenvalues -- 1.52058 1.60062 1.60062 1.70346 1.70346 + Alpha virt. eigenvalues -- 1.84826 1.84826 1.85202 2.00037 2.10839 + Alpha virt. eigenvalues -- 2.10839 2.13026 2.13026 2.14262 2.34292 + Alpha virt. eigenvalues -- 2.34292 2.40377 2.40377 2.43173 2.43173 + Alpha virt. eigenvalues -- 2.47300 2.47300 2.58008 2.58008 2.60981 + Alpha virt. eigenvalues -- 2.60981 2.66936 2.66936 2.69860 2.87731 + Alpha virt. eigenvalues -- 2.87731 2.91016 3.08901 3.21201 3.21201 + Alpha virt. eigenvalues -- 3.37843 3.37843 3.76469 3.95503 3.99175 + Alpha virt. eigenvalues -- 3.99175 4.33624 4.33624 4.72247 4.78117 + Alpha virt. eigenvalues -- 4.78117 6.73706 6.73706 6.97871 6.97871 + Alpha virt. eigenvalues -- 7.05325 7.05325 7.26474 8.05380 8.62351 + Alpha virt. eigenvalues -- 8.62351 8.70666 8.72286 8.72286 9.44317 + Alpha virt. eigenvalues -- 9.44317 9.76916 11.25386 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O V V + Eigenvalues -- -4.71538 -0.48356 -0.31033 0.01739 0.01739 + 1 1 Be 1S 0.68689 -0.08391 -0.08761 0.00000 0.00000 + 2 2S -0.35072 0.12212 0.13681 0.00000 0.00000 + 3 3S 0.01756 0.15930 0.17633 0.00000 0.00000 + 4 4S -0.00377 0.20409 0.46338 0.00000 0.00000 + 5 5S 0.00194 0.00820 0.18596 0.00000 0.00000 + 6 6S -0.00011 -0.00874 -0.01151 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.02323 + 8 7PY 0.00000 0.00000 0.00000 0.02323 0.00000 + 9 7PZ 0.00229 -0.05972 0.08272 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.04386 + 11 8PY 0.00000 0.00000 0.00000 0.04386 0.00000 + 12 8PZ -0.00400 -0.12346 0.21732 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.14767 + 14 9PY 0.00000 0.00000 0.00000 0.14767 0.00000 + 15 9PZ -0.00146 -0.08297 0.33762 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -0.03530 + 17 10PY 0.00000 0.00000 0.00000 -0.03530 0.00000 + 18 10PZ -0.00013 0.00003 0.12949 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.96333 + 20 11PY 0.00000 0.00000 0.00000 0.96333 0.00000 + 21 11PZ -0.00013 0.00166 0.00228 0.00000 0.00000 + 22 12D 0 -0.00105 0.00478 0.00107 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00118 + 24 12D-1 0.00000 0.00000 0.00000 0.00118 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00214 0.01570 0.00151 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00413 + 29 13D-1 0.00000 0.00000 0.00000 -0.00413 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00145 0.01341 0.00832 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00375 + 34 14D-1 0.00000 0.00000 0.00000 -0.00375 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00015 -0.00166 -0.00151 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.02661 + 39 15D-1 0.00000 0.00000 0.00000 0.02661 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00054 -0.00465 0.00116 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00042 + 44 16F-1 0.00000 0.00000 0.00000 -0.00042 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00046 0.00174 0.00168 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00782 + 51 17F-1 0.00000 0.00000 0.00000 0.00782 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00013 0.00234 0.00436 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.01417 + 58 18F-1 0.00000 0.00000 0.00000 -0.01417 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00027 0.00129 -0.00072 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00211 + 65 19G-1 0.00000 0.00000 0.00000 -0.00211 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00002 -0.00158 -0.00024 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.00042 + 74 20G-1 0.00000 0.00000 0.00000 -0.00042 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00033 0.06783 -0.01951 0.00000 0.00000 + 82 2S 0.00033 0.17251 -0.05115 0.00000 0.00000 + 83 3S -0.00467 0.31643 -0.07706 0.00000 0.00000 + 84 4S -0.00019 0.19146 -0.01642 0.00000 0.00000 + 85 5S -0.00049 0.02052 0.02601 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 87 6PY 0.00000 0.00000 0.00000 0.00007 0.00000 + 88 6PZ 0.00014 0.00241 -0.00062 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00427 + 90 7PY 0.00000 0.00000 0.00000 0.00427 0.00000 + 91 7PZ -0.00016 0.00881 -0.00010 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 -0.01515 + 93 8PY 0.00000 0.00000 0.00000 -0.01515 0.00000 + 94 8PZ -0.00215 0.02348 0.00428 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.01727 + 96 9PY 0.00000 0.00000 0.00000 0.01727 0.00000 + 97 9PZ 0.00035 0.00148 0.00403 0.00000 0.00000 + 98 10D 0 0.00004 0.00060 -0.00033 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00029 + 100 10D-1 0.00000 0.00000 0.00000 0.00029 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00004 0.00268 -0.00004 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00160 + 105 11D-1 0.00000 0.00000 0.00000 -0.00160 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 -0.00008 -0.00026 -0.00194 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01174 + 110 12D-1 0.00000 0.00000 0.00000 -0.01174 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00008 0.00037 -0.00008 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00009 + 115 13F-1 0.00000 0.00000 0.00000 -0.00009 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00027 0.00023 -0.00111 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00097 + 122 14F-1 0.00000 0.00000 0.00000 -0.00097 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.02224 0.03039 0.05649 0.05649 0.08238 + 1 1 Be 1S -0.00723 0.01918 0.00000 0.00000 0.01052 + 2 2S 0.00759 -0.03538 0.00000 0.00000 -0.03546 + 3 3S -0.07491 -0.02687 0.00000 0.00000 -0.40967 + 4 4S -0.25153 -0.43860 0.00000 0.00000 -1.64217 + 5 5S -1.26769 -1.07618 0.00000 0.00000 -4.50743 + 6 6S -3.19117 1.99822 0.00000 0.00000 -5.17775 + 7 7PX 0.00000 0.00000 0.00000 0.05641 0.00000 + 8 7PY 0.00000 0.00000 0.05641 0.00000 0.00000 + 9 7PZ -0.00479 -0.00693 0.00000 0.00000 0.01636 + 10 8PX 0.00000 0.00000 0.00000 0.16101 0.00000 + 11 8PY 0.00000 0.00000 0.16101 0.00000 0.00000 + 12 8PZ 0.04321 -0.06264 0.00000 0.00000 0.24564 + 13 9PX 0.00000 0.00000 0.00000 -0.01299 0.00000 + 14 9PY 0.00000 0.00000 -0.01299 0.00000 0.00000 + 15 9PZ 0.07251 0.39941 0.00000 0.00000 0.58979 + 16 10PX 0.00000 0.00000 0.00000 1.12794 0.00000 + 17 10PY 0.00000 0.00000 1.12794 0.00000 0.00000 + 18 10PZ 0.76984 -0.42752 0.00000 0.00000 1.88829 + 19 11PX 0.00000 0.00000 0.00000 -0.76601 0.00000 + 20 11PY 0.00000 0.00000 -0.76601 0.00000 0.00000 + 21 11PZ 1.59447 0.51270 0.00000 0.00000 1.47318 + 22 12D 0 -0.00105 -0.00132 0.00000 0.00000 -0.00145 + 23 12D+1 0.00000 0.00000 0.00000 -0.00315 0.00000 + 24 12D-1 0.00000 0.00000 -0.00315 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00289 0.01094 0.00000 0.00000 -0.04309 + 28 13D+1 0.00000 0.00000 0.00000 0.01786 0.00000 + 29 13D-1 0.00000 0.00000 0.01786 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00304 -0.09080 0.00000 0.00000 0.00133 + 33 14D+1 0.00000 0.00000 0.00000 0.04454 0.00000 + 34 14D-1 0.00000 0.00000 0.04454 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.25351 0.06378 0.00000 0.00000 -0.23531 + 38 15D+1 0.00000 0.00000 0.00000 -0.03829 0.00000 + 39 15D-1 0.00000 0.00000 -0.03829 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00539 -0.01004 0.00000 0.00000 0.01971 + 43 16F+1 0.00000 0.00000 0.00000 0.00045 0.00000 + 44 16F-1 0.00000 0.00000 0.00045 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.01698 0.03674 0.00000 0.00000 -0.04538 + 50 17F+1 0.00000 0.00000 0.00000 -0.03468 0.00000 + 51 17F-1 0.00000 0.00000 -0.03468 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.01036 -0.03915 0.00000 0.00000 -0.09664 + 57 18F+1 0.00000 0.00000 0.00000 0.02324 0.00000 + 58 18F-1 0.00000 0.00000 0.02324 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00171 -0.00362 0.00000 0.00000 0.00046 + 64 19G+1 0.00000 0.00000 0.00000 0.00838 0.00000 + 65 19G-1 0.00000 0.00000 0.00838 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00423 0.00045 0.00000 0.00000 0.02569 + 73 20G+1 0.00000 0.00000 0.00000 0.00094 0.00000 + 74 20G-1 0.00000 0.00000 0.00094 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00375 0.00055 0.00000 0.00000 -0.00924 + 82 2S 0.01014 -0.00160 0.00000 0.00000 -0.03653 + 83 3S -0.02970 0.13438 0.00000 0.00000 -0.13516 + 84 4S 0.87214 0.52638 0.00000 0.00000 2.94722 + 85 5S 3.87456 -0.66030 0.00000 0.00000 9.24417 + 86 6PX 0.00000 0.00000 0.00000 0.00297 0.00000 + 87 6PY 0.00000 0.00000 0.00297 0.00000 0.00000 + 88 6PZ 0.00159 0.00071 0.00000 0.00000 0.00295 + 89 7PX 0.00000 0.00000 0.00000 -0.00341 0.00000 + 90 7PY 0.00000 0.00000 -0.00341 0.00000 0.00000 + 91 7PZ -0.00726 -0.00498 0.00000 0.00000 -0.02736 + 92 8PX 0.00000 0.00000 0.00000 0.09625 0.00000 + 93 8PY 0.00000 0.00000 0.09625 0.00000 0.00000 + 94 8PZ 0.06657 0.02034 0.00000 0.00000 0.25325 + 95 9PX 0.00000 0.00000 0.00000 -0.08280 0.00000 + 96 9PY 0.00000 0.00000 -0.08280 0.00000 0.00000 + 97 9PZ 0.28166 0.29543 0.00000 0.00000 1.58620 + 98 10D 0 -0.00071 0.00042 0.00000 0.00000 -0.00245 + 99 10D+1 0.00000 0.00000 0.00000 -0.00070 0.00000 + 100 10D-1 0.00000 0.00000 -0.00070 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00604 -0.00538 0.00000 0.00000 0.02173 + 104 11D+1 0.00000 0.00000 0.00000 0.01010 0.00000 + 105 11D-1 0.00000 0.00000 0.01010 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.04906 -0.00764 0.00000 0.00000 0.23107 + 109 12D+1 0.00000 0.00000 0.00000 0.03973 0.00000 + 110 12D-1 0.00000 0.00000 0.03973 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00027 -0.00021 0.00000 0.00000 0.00080 + 114 13F+1 0.00000 0.00000 0.00000 0.00084 0.00000 + 115 13F-1 0.00000 0.00000 0.00084 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00655 -0.00128 0.00000 0.00000 0.02927 + 121 14F+1 0.00000 0.00000 0.00000 0.00297 0.00000 + 122 14F-1 0.00000 0.00000 0.00297 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.09165 0.09331 0.09331 0.10032 0.10032 + 1 1 Be 1S 0.00134 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00658 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.19397 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.40316 0.00000 0.00000 0.00000 0.00000 + 5 5S -1.12922 0.00000 0.00000 0.00000 0.00000 + 6 6S -1.93642 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00696 0.00000 0.00000 + 8 7PY 0.00000 0.00696 0.00000 0.00000 0.00000 + 9 7PZ 0.00174 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 -0.08031 0.00000 0.00000 + 11 8PY 0.00000 -0.08031 0.00000 0.00000 0.00000 + 12 8PZ -0.15321 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -0.62140 0.00000 0.00000 + 14 9PY 0.00000 -0.62140 0.00000 0.00000 0.00000 + 15 9PZ -0.24013 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -0.39489 0.00000 0.00000 + 17 10PY 0.00000 -0.39489 0.00000 0.00000 0.00000 + 18 10PZ 0.89640 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.02398 0.00000 0.00000 + 20 11PY 0.00000 0.02398 0.00000 0.00000 0.00000 + 21 11PZ 0.55655 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.01096 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00395 0.00000 0.00000 + 24 12D-1 0.00000 0.00395 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00454 + 26 12D-2 0.00000 0.00000 0.00000 -0.00454 0.00000 + 27 13D 0 0.07012 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00148 0.00000 0.00000 + 29 13D-1 0.00000 0.00148 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.02460 + 31 13D-2 0.00000 0.00000 0.00000 0.02460 0.00000 + 32 14D 0 -0.14516 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.38730 0.00000 0.00000 + 34 14D-1 0.00000 0.38730 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00977 + 36 14D-2 0.00000 0.00000 0.00000 -0.00977 0.00000 + 37 15D 0 -1.47386 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 1.29508 0.00000 0.00000 + 39 15D-1 0.00000 1.29508 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 1.01343 + 41 15D-2 0.00000 0.00000 0.00000 1.01343 0.00000 + 42 16F 0 -0.01414 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00522 0.00000 0.00000 + 44 16F-1 0.00000 -0.00522 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00562 + 46 16F-2 0.00000 0.00000 0.00000 0.00562 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.01823 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.09457 0.00000 0.00000 + 51 17F-1 0.00000 -0.09457 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.02472 + 53 17F-2 0.00000 0.00000 0.00000 -0.02472 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.24931 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.18994 0.00000 0.00000 + 58 18F-1 0.00000 -0.18994 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.01368 + 60 18F-2 0.00000 0.00000 0.00000 -0.01368 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00482 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.01820 0.00000 0.00000 + 65 19G-1 0.00000 0.01820 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00067 + 67 19G-2 0.00000 0.00000 0.00000 0.00067 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.02101 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.01324 0.00000 0.00000 + 74 20G-1 0.00000 0.01324 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.01689 + 76 20G-2 0.00000 0.00000 0.00000 0.01689 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.00819 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.00060 0.00000 0.00000 0.00000 0.00000 + 83 3S -0.07379 0.00000 0.00000 0.00000 0.00000 + 84 4S -0.47310 0.00000 0.00000 0.00000 0.00000 + 85 5S 2.83646 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00211 0.00000 0.00000 + 87 6PY 0.00000 0.00211 0.00000 0.00000 0.00000 + 88 6PZ 0.00107 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 -0.01735 0.00000 0.00000 + 90 7PY 0.00000 -0.01735 0.00000 0.00000 0.00000 + 91 7PZ -0.00480 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.23240 0.00000 0.00000 + 93 8PY 0.00000 0.23240 0.00000 0.00000 0.00000 + 94 8PZ -0.13553 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 1.04660 0.00000 0.00000 + 96 9PY 0.00000 1.04660 0.00000 0.00000 0.00000 + 97 9PZ -1.18112 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00068 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 -0.00268 0.00000 0.00000 + 100 10D-1 0.00000 -0.00268 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00082 + 102 10D-2 0.00000 0.00000 0.00000 -0.00082 0.00000 + 103 11D 0 -0.01753 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.02224 0.00000 0.00000 + 105 11D-1 0.00000 0.02224 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00466 + 107 11D-2 0.00000 0.00000 0.00000 0.00466 0.00000 + 108 12D 0 -0.16709 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.25952 0.00000 0.00000 + 110 12D-1 0.00000 0.25952 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 -0.05522 + 112 12D-2 0.00000 0.00000 0.00000 -0.05522 0.00000 + 113 13F 0 -0.00082 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 -0.00061 0.00000 0.00000 + 115 13F-1 0.00000 -0.00061 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00044 + 117 13F-2 0.00000 0.00000 0.00000 0.00044 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 -0.01913 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.03535 0.00000 0.00000 + 122 14F-1 0.00000 0.03535 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00806 + 124 14F-2 0.00000 0.00000 0.00000 -0.00806 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.17785 0.21327 0.21327 0.22158 0.24080 + 1 1 Be 1S -0.06126 0.00000 0.00000 -0.03177 0.01245 + 2 2S 0.07060 0.00000 0.00000 0.02743 0.02401 + 3 3S 0.14735 0.00000 0.00000 -0.47821 0.87884 + 4 4S -2.37290 0.00000 0.00000 -2.15104 6.27332 + 5 5S -2.23911 0.00000 0.00000 -9.65503 -0.86770 + 6 6S 2.05905 0.00000 0.00000 -4.62565 0.33606 + 7 7PX 0.00000 0.00000 -0.11328 0.00000 0.00000 + 8 7PY 0.00000 -0.11328 0.00000 0.00000 0.00000 + 9 7PZ 0.04026 0.00000 0.00000 -0.02129 0.06740 + 10 8PX 0.00000 0.00000 -0.09695 0.00000 0.00000 + 11 8PY 0.00000 -0.09695 0.00000 0.00000 0.00000 + 12 8PZ 0.04086 0.00000 0.00000 0.12806 -0.68213 + 13 9PX 0.00000 0.00000 -1.28423 0.00000 0.00000 + 14 9PY 0.00000 -1.28423 0.00000 0.00000 0.00000 + 15 9PZ 2.83545 0.00000 0.00000 1.07622 -0.79522 + 16 10PX 0.00000 0.00000 1.93468 0.00000 0.00000 + 17 10PY 0.00000 1.93468 0.00000 0.00000 0.00000 + 18 10PZ -2.06697 0.00000 0.00000 4.61508 0.79190 + 19 11PX 0.00000 0.00000 -0.49519 0.00000 0.00000 + 20 11PY 0.00000 -0.49519 0.00000 0.00000 0.00000 + 21 11PZ 0.15551 0.00000 0.00000 1.13044 0.00350 + 22 12D 0 -0.00183 0.00000 0.00000 -0.00612 -0.01659 + 23 12D+1 0.00000 0.00000 -0.01256 0.00000 0.00000 + 24 12D-1 0.00000 -0.01256 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00916 0.00000 0.00000 0.00571 0.26525 + 28 13D+1 0.00000 0.00000 0.05741 0.00000 0.00000 + 29 13D-1 0.00000 0.05741 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.58389 0.00000 0.00000 0.00492 -0.10639 + 33 14D+1 0.00000 0.00000 0.02777 0.00000 0.00000 + 34 14D-1 0.00000 0.02777 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.42846 0.00000 0.00000 -1.04479 -1.01069 + 38 15D+1 0.00000 0.00000 -0.20615 0.00000 0.00000 + 39 15D-1 0.00000 -0.20615 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.03897 0.00000 0.00000 0.01331 -0.07831 + 43 16F+1 0.00000 0.00000 0.00264 0.00000 0.00000 + 44 16F-1 0.00000 0.00264 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.21124 0.00000 0.00000 -0.09524 0.08375 + 50 17F+1 0.00000 0.00000 -0.08306 0.00000 0.00000 + 51 17F-1 0.00000 -0.08306 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.14875 0.00000 0.00000 -0.24962 0.49060 + 57 18F+1 0.00000 0.00000 0.15771 0.00000 0.00000 + 58 18F-1 0.00000 0.15771 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.02115 0.00000 0.00000 0.00727 0.01066 + 64 19G+1 0.00000 0.00000 0.02475 0.00000 0.00000 + 65 19G-1 0.00000 0.02475 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.02002 0.00000 0.00000 0.07149 -0.05084 + 73 20G+1 0.00000 0.00000 0.00503 0.00000 0.00000 + 74 20G-1 0.00000 0.00503 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.00448 0.00000 0.00000 0.01704 0.01069 + 82 2S -0.05331 0.00000 0.00000 0.07246 0.12107 + 83 3S 1.02523 0.00000 0.00000 -0.47725 -0.29682 + 84 4S 2.98879 0.00000 0.00000 7.51138 -3.81070 + 85 5S -1.47514 0.00000 0.00000 10.42244 -0.65044 + 86 6PX 0.00000 0.00000 0.00392 0.00000 0.00000 + 87 6PY 0.00000 0.00392 0.00000 0.00000 0.00000 + 88 6PZ 0.00230 0.00000 0.00000 0.01321 -0.00099 + 89 7PX 0.00000 0.00000 -0.03568 0.00000 0.00000 + 90 7PY 0.00000 -0.03568 0.00000 0.00000 0.00000 + 91 7PZ -0.00799 0.00000 0.00000 -0.06210 -0.00671 + 92 8PX 0.00000 0.00000 0.22722 0.00000 0.00000 + 93 8PY 0.00000 0.22722 0.00000 0.00000 0.00000 + 94 8PZ 0.26545 0.00000 0.00000 0.37228 -0.77319 + 95 9PX 0.00000 0.00000 -0.71027 0.00000 0.00000 + 96 9PY 0.00000 -0.71027 0.00000 0.00000 0.00000 + 97 9PZ 2.05617 0.00000 0.00000 2.80458 -4.72784 + 98 10D 0 0.00093 0.00000 0.00000 -0.00272 0.00611 + 99 10D+1 0.00000 0.00000 -0.00289 0.00000 0.00000 + 100 10D-1 0.00000 -0.00289 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 -0.00985 0.00000 0.00000 0.01922 -0.08586 + 104 11D+1 0.00000 0.00000 0.02287 0.00000 0.00000 + 105 11D-1 0.00000 0.02287 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.03944 0.00000 0.00000 0.28684 -0.73868 + 109 12D+1 0.00000 0.00000 0.07624 0.00000 0.00000 + 110 12D-1 0.00000 0.07624 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 -0.00020 0.00000 0.00000 0.00114 -0.00375 + 114 13F+1 0.00000 0.00000 0.00229 0.00000 0.00000 + 115 13F-1 0.00000 0.00229 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00290 0.00000 0.00000 0.02846 -0.09396 + 121 14F+1 0.00000 0.00000 0.00093 0.00000 0.00000 + 122 14F-1 0.00000 0.00093 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.27273 0.27273 0.28268 0.28346 0.28346 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.00073 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03919 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.10635 + 4 4S 0.00000 0.00000 0.00000 0.00000 -4.33882 + 5 5S 0.00000 0.00000 0.00000 0.00000 -2.92739 + 6 6S 0.00000 0.00000 0.00000 0.00000 -1.41720 + 7 7PX 0.00000 -0.01903 0.00000 0.00000 0.00000 + 8 7PY -0.01903 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02544 + 10 8PX 0.00000 -0.28628 0.00000 0.00000 0.00000 + 11 8PY -0.28628 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.50443 + 13 9PX 0.00000 -2.61671 0.00000 0.00000 0.00000 + 14 9PY -2.61671 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 2.76932 + 16 10PX 0.00000 -0.85071 0.00000 0.00000 0.00000 + 17 10PY -0.85071 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 1.54961 + 19 11PX 0.00000 -0.00704 0.00000 0.00000 0.00000 + 20 11PY -0.00704 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.32582 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00673 + 23 12D+1 0.00000 -0.00226 0.00000 0.00000 0.00000 + 24 12D-1 -0.00226 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.00337 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 -0.00337 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.03886 + 28 13D+1 0.00000 0.01320 0.00000 0.00000 0.00000 + 29 13D-1 0.01320 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.01752 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.01752 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.03613 + 33 14D+1 0.00000 1.09217 0.00000 0.00000 0.00000 + 34 14D-1 1.09217 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -0.24482 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 -0.24482 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.58372 + 38 15D+1 0.00000 0.99201 0.00000 0.00000 0.00000 + 39 15D-1 0.99201 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -0.04144 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 -0.04144 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.02115 + 43 16F+1 0.00000 -0.00788 0.00000 0.00000 0.00000 + 44 16F-1 -0.00788 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.02023 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.02023 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.24544 + 50 17F+1 0.00000 -0.33654 0.00000 0.00000 0.00000 + 51 17F-1 -0.33654 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.07117 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.07117 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 1.20031 + 57 18F+1 0.00000 -0.57001 0.00000 0.00000 0.00000 + 58 18F-1 -0.57001 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 1.16610 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 1.16610 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.01518 + 64 19G+1 0.00000 0.06082 0.00000 0.00000 0.00000 + 65 19G-1 0.06082 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.00580 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 -0.00580 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.18150 + 73 20G+1 0.00000 0.05452 0.00000 0.00000 0.00000 + 74 20G-1 0.05452 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.17877 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 -0.17877 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.01244 + 82 2S 0.00000 0.00000 0.00000 0.00000 -0.09610 + 83 3S 0.00000 0.00000 0.00000 0.00000 2.35618 + 84 4S 0.00000 0.00000 0.00000 0.00000 5.10773 + 85 5S 0.00000 0.00000 0.00000 0.00000 2.87849 + 86 6PX 0.00000 0.01012 0.00000 0.00000 0.00000 + 87 6PY 0.01012 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00444 + 89 7PX 0.00000 -0.04717 0.00000 0.00000 0.00000 + 90 7PY -0.04717 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.01629 + 92 8PX 0.00000 0.81048 0.00000 0.00000 0.00000 + 93 8PY 0.81048 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.72425 + 95 9PX 0.00000 3.64227 0.00000 0.00000 0.00000 + 96 9PY 3.64227 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 1.11631 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00532 + 99 10D+1 0.00000 -0.00824 0.00000 0.00000 0.00000 + 100 10D-1 -0.00824 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00452 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00452 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.05394 + 104 11D+1 0.00000 0.06950 0.00000 0.00000 0.00000 + 105 11D-1 0.06950 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 -0.02612 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 -0.02612 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.26837 + 109 12D+1 0.00000 0.88416 0.00000 0.00000 0.00000 + 110 12D-1 0.88416 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.48406 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.48406 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00181 + 114 13F+1 0.00000 -0.00168 0.00000 0.00000 0.00000 + 115 13F-1 -0.00168 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 -0.00492 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 -0.00492 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.05694 + 121 14F+1 0.00000 0.11578 0.00000 0.00000 0.00000 + 122 14F-1 0.11578 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.07681 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.07681 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.28655 0.28655 0.28890 0.28890 0.42982 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05655 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.14336 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.65729 + 4 4S 0.00000 0.00000 0.00000 0.00000 20.84134 + 5 5S 0.00000 0.00000 0.00000 0.00000 3.54252 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.24520 + 7 7PX 0.00000 0.01550 0.00000 0.00000 0.00000 + 8 7PY 0.01550 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01531 + 10 8PX 0.00000 -0.19182 0.00000 0.00000 0.00000 + 11 8PY -0.19182 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.95209 + 13 9PX 0.00000 -0.07064 0.00000 0.00000 0.00000 + 14 9PY -0.07064 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -9.75950 + 16 10PX 0.00000 0.13464 0.00000 0.00000 0.00000 + 17 10PY 0.13464 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.34784 + 19 11PX 0.00000 -0.01644 0.00000 0.00000 0.00000 + 20 11PY -0.01644 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.20678 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.02728 + 23 12D+1 0.00000 -0.01613 0.00000 0.00000 0.00000 + 24 12D-1 -0.01613 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.21948 + 28 13D+1 0.00000 0.10676 0.00000 0.00000 0.00000 + 29 13D-1 0.10676 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 1.68358 + 33 14D+1 0.00000 0.03498 0.00000 0.00000 0.00000 + 34 14D-1 0.03498 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.53405 + 38 15D+1 0.00000 -0.09435 0.00000 0.00000 0.00000 + 39 15D-1 -0.09435 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.01590 + 43 16F+1 0.00000 0.01440 0.00000 0.00000 0.00000 + 44 16F-1 0.01440 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.06372 0.00000 + 48 16F-3 0.00000 0.00000 0.06372 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.53990 + 50 17F+1 0.00000 -0.09358 0.00000 0.00000 0.00000 + 51 17F-1 -0.09358 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -0.14752 0.00000 + 55 17F-3 0.00000 0.00000 -0.14752 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 1.02410 + 57 18F+1 0.00000 1.17551 0.00000 0.00000 0.00000 + 58 18F-1 1.17551 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 1.04687 0.00000 + 62 18F-3 0.00000 0.00000 1.04687 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.05205 + 64 19G+1 0.00000 0.02174 0.00000 0.00000 0.00000 + 65 19G-1 0.02174 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 -0.00108 0.00000 + 69 19G-3 0.00000 0.00000 -0.00108 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.05516 + 73 20G+1 0.00000 -0.13154 0.00000 0.00000 0.00000 + 74 20G-1 -0.13154 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00081 0.00000 + 78 20G-3 0.00000 0.00000 0.00081 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.02278 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.05286 + 83 3S 0.00000 0.00000 0.00000 0.00000 -3.71762 + 84 4S 0.00000 0.00000 0.00000 0.00000 -18.88632 + 85 5S 0.00000 0.00000 0.00000 0.00000 -1.83981 + 86 6PX 0.00000 -0.00513 0.00000 0.00000 0.00000 + 87 6PY -0.00513 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00206 + 89 7PX 0.00000 0.02793 0.00000 0.00000 0.00000 + 90 7PY 0.02793 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.04409 + 92 8PX 0.00000 -0.01906 0.00000 0.00000 0.00000 + 93 8PY -0.01906 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 -1.71386 + 95 9PX 0.00000 -0.09054 0.00000 0.00000 0.00000 + 96 9PY -0.09054 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 -9.60843 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00694 + 99 10D+1 0.00000 -0.00064 0.00000 0.00000 0.00000 + 100 10D-1 -0.00064 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 -0.08977 + 104 11D+1 0.00000 0.01055 0.00000 0.00000 0.00000 + 105 11D-1 0.01055 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 -0.50415 + 109 12D+1 0.00000 0.34563 0.00000 0.00000 0.00000 + 110 12D-1 0.34563 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00914 + 114 13F+1 0.00000 -0.00286 0.00000 0.00000 0.00000 + 115 13F-1 -0.00286 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00106 0.00000 + 119 13F-3 0.00000 0.00000 0.00106 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 -0.01037 + 121 14F+1 0.00000 0.08048 0.00000 0.00000 0.00000 + 122 14F-1 0.08048 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 -0.00528 0.00000 + 126 14F-3 0.00000 0.00000 -0.00528 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.49431 0.49431 0.55683 0.62182 0.64065 + 1 1 Be 1S 0.00000 0.00000 0.00034 -0.01752 0.00000 + 2 2S 0.00000 0.00000 -0.03601 -0.03224 0.00000 + 3 3S 0.00000 0.00000 -1.89292 -3.84634 0.00000 + 4 4S 0.00000 0.00000 -0.50880 11.43361 0.00000 + 5 5S 0.00000 0.00000 -8.67133 3.57954 0.00000 + 6 6S 0.00000 0.00000 -3.26917 0.02675 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.09078 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.08173 0.13669 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.69374 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.83049 1.51601 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.96437 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -1.56060 -9.07335 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -1.35202 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 5.02500 -0.64227 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.22084 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.63550 -0.15602 0.00000 + 22 12D 0 0.00000 0.00000 -0.03280 0.04838 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.06860 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.07432 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.07432 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.04473 -0.42803 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.21309 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 -0.23738 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 -0.23738 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.74213 3.50290 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.75034 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.87414 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.87414 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.92005 0.45431 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.28522 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 -0.34270 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 -0.34270 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.10115 0.22330 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.04416 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 -0.05177 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 -0.05177 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.58873 -1.03292 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.27800 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.22382 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.22382 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.04405 0.13301 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.36754 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.08416 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.08416 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.04809 0.03387 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00574 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00563 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00563 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.24810 0.23292 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.25968 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 -0.21924 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 -0.21924 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 -0.05115 0.04336 0.00000 + 82 2S 0.00000 0.00000 -0.02684 -0.01598 0.00000 + 83 3S 0.00000 0.00000 -3.74978 -3.62477 0.00000 + 84 4S 0.00000 0.00000 9.86530 -10.92250 0.00000 + 85 5S 0.00000 0.00000 7.38236 -0.90707 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 -0.02427 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.02199 -0.01668 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.09467 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 -0.17076 0.04228 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 -0.76969 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.48852 -0.34096 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 1.49968 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 2.58257 -1.85898 0.00000 + 98 10D 0 0.00000 0.00000 -0.00967 -0.00623 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00095 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00811 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00811 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.05594 0.11525 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01823 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 -0.03853 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 -0.03853 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.81215 1.67532 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 -0.20945 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.54313 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.54313 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00116 -0.00191 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00687 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 -0.00223 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 -0.00223 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.09398 0.26949 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.02848 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.04852 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.04852 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 0.64065 0.64570 0.64570 0.74940 0.78317 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.04005 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.28272 0.00000 + 3 3S 0.00000 0.00000 0.00000 -3.48490 0.00000 + 4 4S 0.00000 0.00000 0.00000 -3.99169 0.00000 + 5 5S 0.00000 0.00000 0.00000 -3.38527 0.00000 + 6 6S 0.00000 0.00000 0.00000 -0.35896 0.00000 + 7 7PX 0.00000 -0.14425 0.00000 0.00000 0.05107 + 8 7PY -0.09078 0.00000 -0.14425 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.06111 0.00000 + 10 8PX 0.00000 0.23104 0.00000 0.00000 1.28199 + 11 8PY -0.69374 0.00000 0.23104 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.87385 0.00000 + 13 9PX 0.00000 4.62778 0.00000 0.00000 -0.08053 + 14 9PY 0.96437 0.00000 4.62778 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 3.84385 0.00000 + 16 10PX 0.00000 0.29102 0.00000 0.00000 0.54940 + 17 10PY -1.35202 0.00000 0.29102 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.42542 0.00000 + 19 11PX 0.00000 0.08289 0.00000 0.00000 -0.10361 + 20 11PY 0.22084 0.00000 0.08289 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.26043 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.03932 0.00000 + 23 12D+1 0.00000 0.00012 0.00000 0.00000 0.02112 + 24 12D-1 0.06860 0.00000 0.00012 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.10858 0.00000 + 28 13D+1 0.00000 -0.17749 0.00000 0.00000 -0.09847 + 29 13D-1 -0.21309 0.00000 -0.17749 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -1.80000 0.00000 + 33 14D+1 0.00000 -3.08974 0.00000 0.00000 -0.54779 + 34 14D-1 0.75034 0.00000 -3.08974 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 -0.14219 0.00000 + 38 15D+1 0.00000 -0.63691 0.00000 0.00000 -0.08159 + 39 15D-1 0.28522 0.00000 -0.63691 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.03718 0.00000 + 43 16F+1 0.00000 0.03622 0.00000 0.00000 -0.09284 + 44 16F-1 -0.04416 0.00000 0.03622 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.21391 0.00000 + 50 17F+1 0.00000 0.86418 0.00000 0.00000 0.43856 + 51 17F-1 0.27800 0.00000 0.86418 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.41935 0.00000 + 57 18F+1 0.00000 0.34919 0.00000 0.00000 -0.20141 + 58 18F-1 -0.36754 0.00000 0.34919 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.03933 0.00000 + 64 19G+1 0.00000 -0.16332 0.00000 0.00000 0.09585 + 65 19G-1 -0.00574 0.00000 -0.16332 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.15735 0.00000 + 73 20G+1 0.00000 -0.04066 0.00000 0.00000 -0.57531 + 74 20G-1 -0.25968 0.00000 -0.04066 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.03126 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.27597 0.00000 + 83 3S 0.00000 0.00000 0.00000 3.70679 0.00000 + 84 4S 0.00000 0.00000 0.00000 6.32181 0.00000 + 85 5S 0.00000 0.00000 0.00000 1.71550 0.00000 + 86 6PX 0.00000 -0.01816 0.00000 0.00000 -0.00497 + 87 6PY -0.02427 0.00000 -0.01816 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00032 0.00000 + 89 7PX 0.00000 0.15533 0.00000 0.00000 0.07228 + 90 7PY 0.09467 0.00000 0.15533 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 -0.06285 0.00000 + 92 8PX 0.00000 -2.01551 0.00000 0.00000 -0.56544 + 93 8PY -0.76969 0.00000 -2.01551 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 1.50704 0.00000 + 95 9PX 0.00000 -3.92530 0.00000 0.00000 -0.80216 + 96 9PY 1.49968 0.00000 -3.92530 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 2.65126 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 -0.00668 0.00000 + 99 10D+1 0.00000 0.01811 0.00000 0.00000 -0.00773 + 100 10D-1 -0.00095 0.00000 0.01811 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.07911 0.00000 + 104 11D+1 0.00000 -0.17525 0.00000 0.00000 0.06517 + 105 11D-1 -0.01823 0.00000 -0.17525 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 1.64754 0.00000 + 109 12D+1 0.00000 -2.42776 0.00000 0.00000 -1.18152 + 110 12D-1 -0.20945 0.00000 -2.42776 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 -0.00215 0.00000 + 114 13F+1 0.00000 0.00110 0.00000 0.00000 0.01001 + 115 13F-1 -0.00687 0.00000 0.00110 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.26959 0.00000 + 121 14F+1 0.00000 -0.30388 0.00000 0.00000 -0.10339 + 122 14F-1 0.02848 0.00000 -0.30388 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 0.78317 0.79520 0.80027 0.80027 0.83857 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.11641 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.19533 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.09117 0.00000 + 4 4S 0.00000 0.00000 0.00000 16.08590 0.00000 + 5 5S 0.00000 0.00000 0.00000 -0.33638 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.48427 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.05107 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.07025 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 1.28199 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -2.47642 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY -0.08053 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -6.42452 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.54940 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -0.21209 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY -0.10361 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.01303 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.00604 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.02112 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.03152 0.00000 0.00000 + 26 12D-2 0.00000 -0.03152 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.43106 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 -0.09847 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.11756 0.00000 0.00000 + 31 13D-2 0.00000 0.11756 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 3.01854 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 -0.54779 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -1.47754 0.00000 0.00000 + 36 14D-2 0.00000 -1.47754 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 -0.06861 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 -0.08159 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -0.07252 0.00000 0.00000 + 41 15D-2 0.00000 -0.07252 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.09760 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 -0.09284 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 -0.02939 0.00000 0.00000 + 46 16F-2 0.00000 -0.02939 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.62505 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.43856 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.44909 0.00000 0.00000 + 53 17F-2 0.00000 0.44909 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 -0.15832 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 -0.20141 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.64683 0.00000 0.00000 + 60 18F-2 0.00000 0.64683 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.00555 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.09585 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.11402 0.00000 0.00000 + 67 19G-2 0.00000 -0.11402 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.18062 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.78367 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -0.57531 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.26103 0.00000 0.00000 + 76 20G-2 0.00000 -0.26103 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 1.09292 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 -0.01002 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.33690 0.00000 + 83 3S 0.00000 0.00000 0.00000 -7.03012 0.00000 + 84 4S 0.00000 0.00000 0.00000 -10.19870 0.00000 + 85 5S 0.00000 0.00000 0.00000 -0.51124 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY -0.00497 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.01342 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.07228 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 -0.03660 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY -0.56544 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 -2.65415 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY -0.80216 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 -4.23241 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.02030 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 -0.00773 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.02065 0.00000 0.00000 + 102 10D-2 0.00000 0.02065 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 -0.23651 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.06517 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 -0.10175 0.00000 0.00000 + 107 11D-2 0.00000 -0.10175 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 -1.18076 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 -1.18152 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 2.16756 0.00000 0.00000 + 112 12D-2 0.00000 2.16756 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 -0.01092 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.01001 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 -0.01093 0.00000 0.00000 + 117 13F-2 0.00000 -0.01093 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 -0.15375 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 -0.10339 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.28717 0.00000 0.00000 + 124 14F-2 0.00000 0.28717 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 0.83857 0.84223 0.84223 0.86523 0.86523 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.01541 + 26 12D-2 0.00000 0.00000 0.00000 0.01541 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.05174 + 31 13D-2 0.00000 0.00000 0.00000 -0.05174 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.85626 + 36 14D-2 0.00000 0.00000 0.00000 0.85626 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.04942 + 41 15D-2 0.00000 0.00000 0.00000 0.04942 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.02913 + 46 16F-2 0.00000 0.00000 0.00000 -0.02913 0.00000 + 47 16F+3 0.00000 -0.00114 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 -0.00114 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.10084 + 53 17F-2 0.00000 0.00000 0.00000 -0.10084 0.00000 + 54 17F+3 0.00000 -0.01273 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 -0.01273 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.44195 + 60 18F-2 0.00000 0.00000 0.00000 -0.44195 0.00000 + 61 18F+3 0.00000 -0.01151 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 -0.01151 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.13796 + 67 19G-2 0.00000 0.00000 0.00000 -0.13796 0.00000 + 68 19G+3 0.00000 -0.16788 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 -0.16788 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 -0.18062 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 1.42586 + 76 20G-2 0.00000 0.00000 0.00000 1.42586 0.00000 + 77 20G+3 0.00000 1.12741 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 1.12741 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 1.09292 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00010 + 102 10D-2 0.00000 0.00000 0.00000 -0.00010 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.01603 + 107 11D-2 0.00000 0.00000 0.00000 0.01603 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 -1.26892 + 112 12D-2 0.00000 0.00000 0.00000 -1.26892 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.01880 + 117 13F-2 0.00000 0.00000 0.00000 0.01880 0.00000 + 118 13F+3 0.00000 -0.00970 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 -0.00970 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 -0.15353 + 124 14F-2 0.00000 0.00000 0.00000 -0.15353 0.00000 + 125 14F+3 0.00000 0.09379 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.09379 0.00000 0.00000 + 51 52 53 54 55 + V V V V V + Eigenvalues -- 0.87530 0.87530 0.93699 1.02108 1.03957 + 1 1 Be 1S 0.00000 0.00000 -0.09215 0.03006 0.00000 + 2 2S 0.00000 0.00000 0.08268 -0.10431 0.00000 + 3 3S 0.00000 0.00000 -1.07600 -5.78736 0.00000 + 4 4S 0.00000 0.00000 -14.40467 14.67847 0.00000 + 5 5S 0.00000 0.00000 -2.38320 1.08852 0.00000 + 6 6S 0.00000 0.00000 -0.45747 -0.03218 0.00000 + 7 7PX -0.01753 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.01753 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.17842 0.03097 0.00000 + 10 8PX 0.85346 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.85346 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 1.37823 0.22410 0.00000 + 13 9PX -0.26970 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -0.26970 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 4.71186 -8.29778 0.00000 + 16 10PX 0.07750 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.07750 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.29985 -0.16860 0.00000 + 19 11PX -0.00896 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 -0.00896 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.12499 -0.00619 0.00000 + 22 12D 0 0.00000 0.00000 0.08830 -0.00691 0.00000 + 23 12D+1 0.07062 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.07062 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.76488 0.00909 0.00000 + 28 13D+1 -0.40861 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -0.40861 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.54285 3.15897 0.00000 + 33 14D+1 0.76336 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.76336 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.36786 0.05630 0.00000 + 38 15D+1 0.04558 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.04558 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.10258 -0.18326 0.00000 + 43 16F+1 0.05249 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.05249 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.38955 + 49 17F 0 0.00000 0.00000 0.18914 -0.18320 0.00000 + 50 17F+1 0.10472 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.10472 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 1.40234 + 56 18F 0 0.00000 0.00000 -0.81218 0.38331 0.00000 + 57 18F+1 -0.60966 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -0.60966 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.42356 + 63 19G 0 0.00000 0.00000 -0.07676 0.24613 0.00000 + 64 19G+1 -0.14302 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.14302 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00873 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.57642 -1.33874 0.00000 + 73 20G+1 1.28385 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 1.28385 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.01499 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 -0.03056 -0.01526 0.00000 + 82 2S 0.00000 0.00000 -0.18202 -0.15667 0.00000 + 83 3S 0.00000 0.00000 0.32884 -3.88039 0.00000 + 84 4S 0.00000 0.00000 14.75029 -10.09088 0.00000 + 85 5S 0.00000 0.00000 1.61081 -0.11153 0.00000 + 86 6PX 0.03670 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.03670 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.02236 0.03662 0.00000 + 89 7PX -0.17346 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 -0.17346 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 -0.07796 -0.26253 0.00000 + 92 8PX 1.06357 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 1.06357 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 2.73713 -0.62168 0.00000 + 95 9PX -0.33581 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 -0.33581 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 7.44146 -2.28176 0.00000 + 98 10D 0 0.00000 0.00000 -0.00929 -0.00049 0.00000 + 99 10D+1 -0.00049 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 -0.00049 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.19644 -0.10235 0.00000 + 104 11D+1 -0.04638 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 -0.04638 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 1.83555 2.61484 0.00000 + 109 12D+1 -1.25227 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 -1.25227 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.01585 -0.02888 0.00000 + 114 13F+1 0.00213 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00213 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00331 + 120 14F 0 0.00000 0.00000 0.11665 0.39464 0.00000 + 121 14F+1 -0.30884 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 -0.30884 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.01542 + 56 57 58 59 60 + V V V V V + Eigenvalues -- 1.03957 1.15258 1.15258 1.23900 1.23900 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -0.02609 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.02609 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 -1.46974 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -1.46974 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 -2.38216 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 -2.38216 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 -0.33008 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -0.33008 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 -0.00047 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 -0.00047 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.02791 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 -0.02791 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.01422 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.01422 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.16950 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.16950 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.15922 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.15922 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 1.97678 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 1.97678 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -1.23618 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.23618 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.26267 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.26267 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.12859 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.12859 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 -0.31099 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.31099 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 -0.45802 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.45802 + 47 16F+3 -0.38955 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.43345 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.43345 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 2.17787 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 2.17787 + 54 17F+3 1.40234 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 -0.15298 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 -0.15298 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.18021 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.18021 + 61 18F+3 -0.42356 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.17333 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.17333 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 -0.02234 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.02234 + 68 19G+3 0.00873 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 -0.73513 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 -0.73513 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.98186 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.98186 + 77 20G+3 -0.01499 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.04474 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.04474 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 -0.18586 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 -0.18586 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 1.74295 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 1.74295 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 2.35043 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 2.35043 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 -0.00203 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 -0.00203 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00141 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00141 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.08903 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.08903 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 -0.00980 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00980 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 2.69453 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 2.69453 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 2.16999 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 2.16999 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.02223 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.02223 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 -0.01025 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 -0.01025 + 118 13F+3 -0.00331 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.26365 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.26365 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.24404 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.24404 + 125 14F+3 0.01542 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + V V V V V + Eigenvalues -- 1.35708 1.49281 1.52058 1.52058 1.60062 + 1 1 Be 1S 0.01085 -0.03149 0.00000 0.00000 0.00000 + 2 2S 0.09011 0.28108 0.00000 0.00000 0.00000 + 3 3S 4.22363 2.26373 0.00000 0.00000 0.00000 + 4 4S -6.88519 18.54459 0.00000 0.00000 0.00000 + 5 5S 4.67467 4.17390 0.00000 0.00000 0.00000 + 6 6S 1.70225 0.76340 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.15220 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.15220 0.00000 + 9 7PZ 0.09861 -0.16918 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 -1.42465 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -1.42465 0.00000 + 12 8PZ -0.86596 -3.38514 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -4.18606 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -4.18606 0.00000 + 15 9PZ 5.58381 -10.20426 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.09835 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.09835 0.00000 + 18 10PZ -2.93990 -1.16436 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -0.07876 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.07876 0.00000 + 21 11PZ -0.31103 -0.24816 0.00000 0.00000 0.00000 + 22 12D 0 0.02859 0.05412 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 -0.02815 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 -0.02815 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.18826 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.08640 -0.34389 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.17591 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.17591 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -1.62175 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -3.36601 5.01623 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 4.41658 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 4.41658 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 1.80111 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.48267 0.22938 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.30073 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.30073 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.10465 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.49441 0.29570 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.23568 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.23568 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.05347 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 2.54216 -1.99602 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -2.91359 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -2.91359 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.80622 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.10255 0.06739 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.24025 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.24025 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.20603 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.10301 0.02121 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.26168 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.26168 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.10611 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.46721 0.35046 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.77862 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.77862 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.46291 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.01571 -0.05466 0.00000 0.00000 0.00000 + 82 2S -0.15239 -0.09669 0.00000 0.00000 0.00000 + 83 3S 7.29354 -9.39014 0.00000 0.00000 0.00000 + 84 4S -2.99627 -17.03121 0.00000 0.00000 0.00000 + 85 5S -3.79595 -2.32450 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.06687 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.06687 0.00000 + 88 6PZ -0.04800 -0.06908 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 -0.35636 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 -0.35636 0.00000 + 91 7PZ 0.23987 0.41456 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 6.01078 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 6.01078 0.00000 + 94 8PZ -1.47838 -5.07400 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 2.15545 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 2.15545 0.00000 + 97 9PZ -0.48314 -5.69187 0.00000 0.00000 0.00000 + 98 10D 0 0.02232 0.02030 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 -0.04278 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 -0.04278 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.01284 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 -0.22356 -0.08229 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.37033 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.37033 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 -0.09199 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 -1.16504 -1.46530 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 2.05852 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 2.05852 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 -1.16759 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 -0.01188 -0.00139 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 -0.00622 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 -0.00622 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.01179 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 -0.23604 -0.19078 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.38922 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.38922 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 -0.29200 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + V V V V V + Eigenvalues -- 1.60062 1.70346 1.70346 1.84826 1.84826 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -0.09762 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.09762 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.25088 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.25088 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.37225 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.37225 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.58332 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.58332 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 -0.07139 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 -0.07139 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.14615 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 -0.14615 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.18826 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 1.44131 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 1.44131 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 -1.62175 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 -1.38888 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -1.38888 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 1.80111 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 -0.22050 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 -0.22050 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 -0.10465 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.16879 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.16879 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.05347 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.05749 + 48 16F-3 0.00000 0.00000 0.00000 0.05749 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 -0.11369 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 -0.11369 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 -0.80622 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.51481 + 55 17F-3 0.00000 0.00000 0.00000 -0.51481 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.33727 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.33727 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 -0.20603 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.01913 + 62 18F-3 0.00000 0.00000 0.00000 -0.01913 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 -0.14794 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 -0.14794 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.10611 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.03917 + 69 19G-3 0.00000 0.00000 0.00000 0.03917 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 -0.08588 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 -0.08588 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.46291 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.51119 + 78 20G-3 0.00000 0.00000 0.00000 0.51119 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.03042 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.03042 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 -0.18088 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 -0.18088 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.05678 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.05678 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 -1.23801 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 -1.23801 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.02443 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.02443 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.01284 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 -0.20733 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 -0.20733 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 -0.09199 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.01055 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.01055 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 -1.16759 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.02273 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.02273 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.01179 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 -0.08297 + 119 13F-3 0.00000 0.00000 0.00000 -0.08297 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 -0.25866 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 -0.25866 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 -0.29200 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 1.30238 + 126 14F-3 0.00000 0.00000 0.00000 1.30238 0.00000 + 71 72 73 74 75 + V V V V V + Eigenvalues -- 1.85202 2.00037 2.10839 2.10839 2.13026 + 1 1 Be 1S -0.02494 -0.03674 0.00000 0.00000 0.00000 + 2 2S -0.43472 0.29235 0.00000 0.00000 0.00000 + 3 3S -7.77079 6.13737 0.00000 0.00000 0.00000 + 4 4S -7.82411 3.35649 0.00000 0.00000 0.00000 + 5 5S 0.16598 0.84060 0.00000 0.00000 0.00000 + 6 6S 0.10613 0.19080 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.13111 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.13111 0.00000 + 9 7PZ -0.10882 -0.20798 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 3.10677 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 3.10677 0.00000 + 12 8PZ 6.23724 -3.39829 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -0.08670 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -0.08670 0.00000 + 15 9PZ 3.86119 0.29503 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.27235 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.27235 0.00000 + 18 10PZ -0.56885 -0.08595 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -0.02690 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.02690 0.00000 + 21 11PZ 0.01361 -0.04519 0.00000 0.00000 0.00000 + 22 12D 0 0.11043 -0.17967 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.20276 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.20276 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.06857 + 27 13D 0 -1.75632 2.48553 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 -2.12490 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 -2.12490 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.48693 + 32 14D 0 -2.24867 -2.00350 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.85520 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.85520 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.92237 + 37 15D 0 0.21846 -0.23093 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.06505 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.06505 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.07516 + 42 16F 0 0.77554 0.04335 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.61525 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.61525 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.19550 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.58603 0.27997 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -1.20031 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -1.20031 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 1.76838 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.12058 0.38413 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.30445 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.30445 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.38257 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.49848 -0.09015 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 -0.27246 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.27246 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.63141 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.06166 -0.09871 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.83137 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.83137 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.47008 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.02233 -0.04594 0.00000 0.00000 0.00000 + 82 2S -1.62946 0.07290 0.00000 0.00000 0.00000 + 83 3S 12.07180 -1.38772 0.00000 0.00000 0.00000 + 84 4S 4.89802 -5.50902 0.00000 0.00000 0.00000 + 85 5S -0.06932 -0.67851 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.02203 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.02203 0.00000 + 88 6PZ -0.08007 -0.04726 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 -0.07854 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 -0.07854 0.00000 + 91 7PZ 0.48811 0.38896 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 -0.20306 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 -0.20306 0.00000 + 94 8PZ 6.45746 -4.61072 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 -0.98813 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 -0.98813 0.00000 + 97 9PZ 2.87166 -3.47831 0.00000 0.00000 0.00000 + 98 10D 0 -0.04115 0.01558 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.02070 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.02070 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.02836 + 103 11D 0 0.68424 -0.25783 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 -0.22306 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 -0.22306 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 -0.22001 + 108 12D 0 2.33978 -2.32012 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 -2.62999 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 -2.62999 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 2.74770 + 113 13F 0 0.01110 -0.01947 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.03878 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.03878 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 -0.07241 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 1.18057 -0.33925 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 -2.20373 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 -2.20373 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 2.11054 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + V V V V V + Eigenvalues -- 2.13026 2.14262 2.34292 2.34292 2.40377 + 1 1 Be 1S 0.00000 0.04217 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.16031 0.00000 0.00000 0.00000 + 3 3S 0.00000 4.76454 0.00000 0.00000 0.00000 + 4 4S 0.00000 -3.37454 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.13463 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.19551 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.78431 0.00000 + 8 7PY 0.00000 0.00000 -0.78431 0.00000 0.00000 + 9 7PZ 0.00000 0.11798 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.50752 0.00000 + 11 8PY 0.00000 0.00000 0.50752 0.00000 0.00000 + 12 8PZ 0.00000 -1.96052 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 -1.59222 0.00000 + 14 9PY 0.00000 0.00000 -1.59222 0.00000 0.00000 + 15 9PZ 0.00000 1.41898 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.39762 0.00000 + 17 10PY 0.00000 0.00000 0.39762 0.00000 0.00000 + 18 10PZ 0.00000 -0.16823 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.09300 0.00000 + 20 11PY 0.00000 0.00000 -0.09300 0.00000 0.00000 + 21 11PZ 0.00000 -0.04043 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.09819 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.08334 0.00000 + 24 12D-1 0.00000 0.00000 -0.08334 0.00000 0.00000 + 25 12D+2 0.06857 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.01902 + 27 13D 0 0.00000 0.08850 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.42935 0.00000 + 29 13D-1 0.00000 0.00000 0.42935 0.00000 0.00000 + 30 13D+2 -0.48693 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.15797 + 32 14D 0 0.00000 0.81858 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.94484 0.00000 + 34 14D-1 0.00000 0.00000 0.94484 0.00000 0.00000 + 35 14D+2 -1.92237 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.57210 + 37 15D 0 0.00000 0.06801 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.03374 0.00000 + 39 15D-1 0.00000 0.00000 0.03374 0.00000 0.00000 + 40 15D+2 -0.07516 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.01530 + 42 16F 0 0.00000 0.29986 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.53037 0.00000 + 44 16F-1 0.00000 0.00000 -0.53037 0.00000 0.00000 + 45 16F+2 0.19550 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.01479 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -1.44493 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -0.34375 0.00000 + 51 17F-1 0.00000 0.00000 -0.34375 0.00000 0.00000 + 52 17F+2 1.76838 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.67450 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.29156 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.11087 0.00000 + 58 18F-1 0.00000 0.00000 -0.11087 0.00000 0.00000 + 59 18F+2 0.38257 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.08157 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.28397 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 1.08259 0.00000 + 65 19G-1 0.00000 0.00000 1.08259 0.00000 0.00000 + 66 19G+2 -0.63141 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.87392 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.90445 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -0.28969 0.00000 + 74 20G-1 0.00000 0.00000 -0.28969 0.00000 0.00000 + 75 20G+2 -0.47008 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.71030 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.03347 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.35519 0.00000 0.00000 0.00000 + 83 3S 0.00000 -2.75446 0.00000 0.00000 0.00000 + 84 4S 0.00000 2.16730 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.35897 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.02436 0.00000 + 87 6PY 0.00000 0.00000 0.02436 0.00000 0.00000 + 88 6PZ 0.00000 -0.02663 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 -0.28905 0.00000 + 90 7PY 0.00000 0.00000 -0.28905 0.00000 0.00000 + 91 7PZ 0.00000 0.30810 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 1.78904 0.00000 + 93 8PY 0.00000 0.00000 1.78904 0.00000 0.00000 + 94 8PZ 0.00000 -1.61824 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.27212 0.00000 + 96 9PY 0.00000 0.00000 0.27212 0.00000 0.00000 + 97 9PZ 0.00000 0.40005 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.03662 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 -0.05485 0.00000 + 100 10D-1 0.00000 0.00000 -0.05485 0.00000 0.00000 + 101 10D+2 0.02836 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04631 + 103 11D 0 0.00000 -0.17293 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.68999 0.00000 + 105 11D-1 0.00000 0.00000 0.68999 0.00000 0.00000 + 106 11D+2 -0.22001 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.37262 + 108 12D 0 0.00000 -2.09074 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.34012 0.00000 + 110 12D-1 0.00000 0.00000 0.34012 0.00000 0.00000 + 111 12D+2 2.74770 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.72758 + 113 13F 0 0.00000 0.07473 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.06681 0.00000 + 115 13F-1 0.00000 0.00000 0.06681 0.00000 0.00000 + 116 13F+2 -0.07241 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 -0.05637 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 -1.65628 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 -0.03547 0.00000 + 122 14F-1 0.00000 0.00000 -0.03547 0.00000 0.00000 + 123 14F+2 2.11054 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.56899 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + V V V V V + Eigenvalues -- 2.40377 2.43173 2.43173 2.47300 2.47300 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.01902 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 -0.15797 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -0.57210 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 -0.01530 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 -0.01479 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.02305 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.02305 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.67450 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -0.12081 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.12081 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.08157 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 -0.00221 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00221 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.87392 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 1.24465 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 1.24465 + 70 19G+4 0.00000 1.20906 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 1.20906 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 -0.71030 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 -0.44385 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.44385 + 79 20G+4 0.00000 -0.54770 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 -0.54770 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 -0.04631 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.37262 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.72758 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 -0.05637 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 -0.01103 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 -0.01103 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.56899 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.27885 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.27885 + 86 87 88 89 90 + V V V V V + Eigenvalues -- 2.58008 2.58008 2.60981 2.60981 2.66936 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -0.56898 0.00000 0.00000 0.00000 + 8 7PY -0.56898 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 1.64882 0.00000 0.00000 0.00000 + 11 8PY 1.64882 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.52643 0.00000 0.00000 0.00000 + 14 9PY 0.52643 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.27926 0.00000 0.00000 0.00000 + 17 10PY 0.27926 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 -0.03162 0.00000 0.00000 0.00000 + 20 11PY -0.03162 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00205 0.00000 0.00000 0.00000 + 24 12D-1 0.00205 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.01700 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 -0.22947 0.00000 0.00000 0.00000 + 29 13D-1 -0.22947 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.07662 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 -0.58057 0.00000 0.00000 0.00000 + 34 14D-1 -0.58057 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.96838 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 -0.09624 0.00000 0.00000 0.00000 + 39 15D-1 -0.09624 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.03613 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 1.40437 0.00000 0.00000 0.00000 + 44 16F-1 1.40437 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 -1.66064 + 47 16F+3 0.00000 0.00000 0.00000 1.71097 0.00000 + 48 16F-3 0.00000 0.00000 1.71097 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 -1.19862 0.00000 0.00000 0.00000 + 51 17F-1 -1.19862 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 2.20509 + 54 17F+3 0.00000 0.00000 0.00000 -1.28008 0.00000 + 55 17F-3 0.00000 0.00000 -1.28008 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.10393 0.00000 0.00000 0.00000 + 58 18F-1 0.10393 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.01769 + 61 18F+3 0.00000 0.00000 0.00000 0.22939 0.00000 + 62 18F-3 0.00000 0.00000 0.22939 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.09123 0.00000 0.00000 0.00000 + 65 19G-1 0.09123 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.46368 + 68 19G+3 0.00000 0.00000 0.00000 0.00338 0.00000 + 69 19G-3 0.00000 0.00000 0.00338 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.31801 0.00000 0.00000 0.00000 + 74 20G-1 0.31801 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.35602 + 77 20G+3 0.00000 0.00000 0.00000 0.01761 0.00000 + 78 20G-3 0.00000 0.00000 0.01761 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 -0.08606 0.00000 0.00000 0.00000 + 87 6PY -0.08606 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.73900 0.00000 0.00000 0.00000 + 90 7PY 0.73900 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 -0.94009 0.00000 0.00000 0.00000 + 93 8PY -0.94009 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 -0.98279 0.00000 0.00000 0.00000 + 96 9PY -0.98279 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 -0.02619 0.00000 0.00000 0.00000 + 100 10D-1 -0.02619 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04384 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.26303 0.00000 0.00000 0.00000 + 105 11D-1 0.26303 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.43179 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 -1.56018 0.00000 0.00000 0.00000 + 110 12D-1 -1.56018 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 1.27122 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 -0.04144 0.00000 0.00000 0.00000 + 115 13F-1 -0.04144 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00246 + 118 13F+3 0.00000 0.00000 0.00000 0.00458 0.00000 + 119 13F-3 0.00000 0.00000 0.00458 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 -0.53753 0.00000 0.00000 0.00000 + 122 14F-1 -0.53753 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.63980 + 125 14F+3 0.00000 0.00000 0.00000 0.04270 0.00000 + 126 14F-3 0.00000 0.00000 0.04270 0.00000 0.00000 + 91 92 93 94 95 + V V V V V + Eigenvalues -- 2.66936 2.69860 2.87731 2.87731 2.91016 + 1 1 Be 1S 0.00000 0.07425 0.00000 0.00000 -0.00198 + 2 2S 0.00000 -0.35056 0.00000 0.00000 -0.19635 + 3 3S 0.00000 -4.07788 0.00000 0.00000 -3.36764 + 4 4S 0.00000 -3.32731 0.00000 0.00000 -7.81970 + 5 5S 0.00000 -1.65857 0.00000 0.00000 -2.49334 + 6 6S 0.00000 -0.79914 0.00000 0.00000 -0.60491 + 7 7PX 0.00000 0.00000 0.99277 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.99277 0.00000 + 9 7PZ 0.00000 -0.58741 0.00000 0.00000 -0.30134 + 10 8PX 0.00000 0.00000 -1.08713 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -1.08713 0.00000 + 12 8PZ 0.00000 4.08202 0.00000 0.00000 3.70096 + 13 9PX 0.00000 0.00000 -1.75028 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -1.75028 0.00000 + 15 9PZ 0.00000 -0.25607 0.00000 0.00000 3.72247 + 16 10PX 0.00000 0.00000 -0.11178 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.11178 0.00000 + 18 10PZ 0.00000 1.25469 0.00000 0.00000 0.96426 + 19 11PX 0.00000 0.00000 -0.00039 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.00039 0.00000 + 21 11PZ 0.00000 0.10289 0.00000 0.00000 0.14891 + 22 12D 0 0.00000 -0.03071 0.00000 0.00000 -0.00993 + 23 12D+1 0.00000 0.00000 0.05457 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.05457 0.00000 + 25 12D+2 0.01700 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -1.20503 0.00000 0.00000 -1.20009 + 28 13D+1 0.00000 0.00000 -0.39141 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 -0.39141 0.00000 + 30 13D+2 -0.07662 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.95391 0.00000 0.00000 -1.78308 + 33 14D+1 0.00000 0.00000 2.72322 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 2.72322 0.00000 + 35 14D+2 -0.96838 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.15218 0.00000 0.00000 -0.12707 + 38 15D+1 0.00000 0.00000 0.12453 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.12453 0.00000 + 40 15D+2 -0.03613 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 1.46577 0.00000 0.00000 0.87202 + 43 16F+1 0.00000 0.00000 0.85403 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.85403 0.00000 + 45 16F+2 -1.66064 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -2.07387 0.00000 0.00000 0.59944 + 50 17F+1 0.00000 0.00000 -2.40344 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -2.40344 0.00000 + 52 17F+2 2.20509 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00648 0.00000 0.00000 -0.12970 + 57 18F+1 0.00000 0.00000 -0.06583 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.06583 0.00000 + 59 18F+2 -0.01769 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.93008 0.00000 0.00000 -1.35949 + 64 19G+1 0.00000 0.00000 1.24280 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 1.24280 0.00000 + 66 19G+2 -0.46368 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.17202 0.00000 0.00000 0.37438 + 73 20G+1 0.00000 0.00000 0.11956 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.11956 0.00000 + 75 20G+2 -0.35602 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.02823 0.00000 0.00000 -0.04378 + 82 2S 0.00000 -1.26694 0.00000 0.00000 1.69267 + 83 3S 0.00000 2.46364 0.00000 0.00000 4.11376 + 84 4S 0.00000 5.29088 0.00000 0.00000 8.49595 + 85 5S 0.00000 1.57451 0.00000 0.00000 1.60135 + 86 6PX 0.00000 0.00000 -0.03998 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 -0.03998 0.00000 + 88 6PZ 0.00000 0.03009 0.00000 0.00000 0.01079 + 89 7PX 0.00000 0.00000 0.25312 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.25312 0.00000 + 91 7PZ 0.00000 -0.62931 0.00000 0.00000 -0.16636 + 92 8PX 0.00000 0.00000 3.06842 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 3.06842 0.00000 + 94 8PZ 0.00000 4.72173 0.00000 0.00000 3.85733 + 95 9PX 0.00000 0.00000 0.98676 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.98676 0.00000 + 97 9PZ 0.00000 1.69761 0.00000 0.00000 2.80371 + 98 10D 0 0.00000 -0.06267 0.00000 0.00000 -0.05847 + 99 10D+1 0.00000 0.00000 0.00260 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00260 0.00000 + 101 10D+2 -0.04384 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.75374 0.00000 0.00000 0.95351 + 104 11D+1 0.00000 0.00000 0.16183 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.16183 0.00000 + 106 11D+2 0.43179 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.71966 0.00000 0.00000 0.84348 + 109 12D+1 0.00000 0.00000 0.59317 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.59317 0.00000 + 111 12D+2 1.27122 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.08347 0.00000 0.00000 0.03202 + 114 13F+1 0.00000 0.00000 0.05070 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.05070 0.00000 + 116 13F+2 -0.00246 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 -0.53493 0.00000 0.00000 0.65889 + 121 14F+1 0.00000 0.00000 -0.72424 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 -0.72424 0.00000 + 123 14F+2 0.63980 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + V V V V V + Eigenvalues -- 3.08901 3.21201 3.21201 3.37843 3.37843 + 1 1 Be 1S -0.10399 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.19020 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.65349 0.00000 0.00000 0.00000 0.00000 + 4 4S 17.17507 0.00000 0.00000 0.00000 0.00000 + 5 5S -0.29346 0.00000 0.00000 0.00000 0.00000 + 6 6S -0.17624 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.38113 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.38113 + 9 7PZ 1.36279 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -1.97600 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -1.97600 + 12 8PZ -5.19584 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 -2.29771 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -2.29771 + 15 9PZ -8.80893 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.06940 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.06940 + 18 10PZ 0.52118 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.04016 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.04016 + 21 11PZ 0.03716 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.01113 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.13858 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.13858 + 25 12D+2 0.00000 0.00000 -0.09233 0.00000 0.00000 + 26 12D-2 0.00000 -0.09233 0.00000 0.00000 0.00000 + 27 13D 0 0.53852 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.53128 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.53128 + 30 13D+2 0.00000 0.00000 -0.43904 0.00000 0.00000 + 31 13D-2 0.00000 -0.43904 0.00000 0.00000 0.00000 + 32 14D 0 4.79838 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 2.53547 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 2.53547 + 35 14D+2 0.00000 0.00000 -0.60262 0.00000 0.00000 + 36 14D-2 0.00000 -0.60262 0.00000 0.00000 0.00000 + 37 15D 0 -0.13971 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.13581 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.13581 + 40 15D+2 0.00000 0.00000 0.03647 0.00000 0.00000 + 41 15D-2 0.00000 0.03647 0.00000 0.00000 0.00000 + 42 16F 0 1.19400 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.73682 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.73682 + 45 16F+2 0.00000 0.00000 0.81122 0.00000 0.00000 + 46 16F-2 0.00000 0.81122 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -2.55199 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -1.72572 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -1.72572 + 52 17F+2 0.00000 0.00000 0.51564 0.00000 0.00000 + 53 17F-2 0.00000 0.51564 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.18761 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.09160 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.09160 + 59 18F+2 0.00000 0.00000 -0.00575 0.00000 0.00000 + 60 18F-2 0.00000 -0.00575 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.12682 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 -0.28070 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.28070 + 66 19G+2 0.00000 0.00000 -1.18498 0.00000 0.00000 + 67 19G-2 0.00000 -1.18498 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.19422 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.41160 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.41160 + 75 20G+2 0.00000 0.00000 0.15043 0.00000 0.00000 + 76 20G-2 0.00000 0.15043 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.00681 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.96677 0.00000 0.00000 0.00000 0.00000 + 83 3S -12.68952 0.00000 0.00000 0.00000 0.00000 + 84 4S -9.77316 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.35694 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.22467 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.22467 + 88 6PZ -0.01445 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 -2.10938 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 -2.10938 + 91 7PZ 0.24639 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 4.88014 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 4.88014 + 94 8PZ -4.62121 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 1.12410 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 1.12410 + 97 9PZ -3.61776 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.04676 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 -0.05262 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 -0.05262 + 101 10D+2 0.00000 0.00000 -0.14277 0.00000 0.00000 + 102 10D-2 0.00000 -0.14277 0.00000 0.00000 0.00000 + 103 11D 0 -0.42538 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.61738 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.61738 + 106 11D+2 0.00000 0.00000 1.50069 0.00000 0.00000 + 107 11D-2 0.00000 1.50069 0.00000 0.00000 0.00000 + 108 12D 0 -0.26802 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 1.71852 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 1.71852 + 111 12D+2 0.00000 0.00000 0.42754 0.00000 0.00000 + 112 12D-2 0.00000 0.42754 0.00000 0.00000 0.00000 + 113 13F 0 -0.04705 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 -0.01847 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 -0.01847 + 116 13F+2 0.00000 0.00000 -0.00954 0.00000 0.00000 + 117 13F-2 0.00000 -0.00954 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.14537 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.56191 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.56191 + 123 14F+2 0.00000 0.00000 1.07867 0.00000 0.00000 + 124 14F-2 0.00000 1.07867 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + V V V V V + Eigenvalues -- 3.76469 3.95503 3.99175 3.99175 4.33624 + 1 1 Be 1S 0.29248 0.05296 0.00000 0.00000 0.00000 + 2 2S -0.50064 0.43342 0.00000 0.00000 0.00000 + 3 3S -5.91014 10.16461 0.00000 0.00000 0.00000 + 4 4S -4.08842 2.86805 0.00000 0.00000 0.00000 + 5 5S 1.72166 1.46596 0.00000 0.00000 0.00000 + 6 6S 0.24864 0.35781 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.54169 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.54169 0.00000 + 9 7PZ -0.55557 -0.69472 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 -3.23348 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -3.23348 0.00000 + 12 8PZ 7.44493 -5.67846 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -1.39395 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -1.39395 0.00000 + 15 9PZ 1.32531 -0.51679 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -0.28886 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.28886 0.00000 + 18 10PZ -0.62782 -0.42106 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.01719 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.01719 0.00000 + 21 11PZ -0.10721 -0.09839 0.00000 0.00000 0.00000 + 22 12D 0 0.59366 -0.54370 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.59404 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.59404 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.62420 + 27 13D 0 -4.07714 2.22587 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 1.35826 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 1.35826 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 1.67060 + 32 14D 0 -1.09735 -0.49046 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 1.97267 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 1.97267 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.61605 + 37 15D 0 0.19686 -0.04554 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.17909 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.17909 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.06514 + 42 16F 0 1.87427 0.19123 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -1.55759 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -1.55759 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.18277 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.18554 0.08028 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.34025 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.34025 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.00951 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.02375 0.08864 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.15139 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.15139 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.05478 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.70959 -0.50708 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.75905 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.75905 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.22732 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.19477 0.15387 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 -0.13971 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.13971 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.11888 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.06500 0.04370 0.00000 0.00000 0.00000 + 82 2S 1.15386 2.08427 0.00000 0.00000 0.00000 + 83 3S 9.39129 -7.60680 0.00000 0.00000 0.00000 + 84 4S 0.11766 -5.19757 0.00000 0.00000 0.00000 + 85 5S -0.86072 -1.04504 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 -0.03168 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 -0.03168 0.00000 + 88 6PZ -0.31424 -0.12470 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.34491 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.34491 0.00000 + 91 7PZ 2.96886 1.23846 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 3.46117 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 3.46117 0.00000 + 94 8PZ 4.15144 -8.08064 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 1.40694 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 1.40694 0.00000 + 97 9PZ 0.53058 -2.70329 0.00000 0.00000 0.00000 + 98 10D 0 -0.08263 0.10837 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 -0.15760 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 -0.15760 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.01163 + 103 11D 0 1.96945 -1.95713 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 2.15365 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 2.15365 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 -0.28831 + 108 12D 0 0.30046 -2.68550 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 1.69561 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 1.69561 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.10460 + 113 13F 0 0.06301 0.01266 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 -0.04385 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 -0.04385 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00256 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.33127 -0.86513 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 1.04639 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 1.04639 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 -0.24050 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + V V V V V + Eigenvalues -- 4.33624 4.72247 4.78117 4.78117 6.73706 + 1 1 Be 1S 0.00000 -0.07480 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.26362 0.00000 0.00000 0.00000 + 3 3S 0.00000 -4.25781 0.00000 0.00000 0.00000 + 4 4S 0.00000 -2.50211 0.00000 0.00000 0.00000 + 5 5S 0.00000 -1.38561 0.00000 0.00000 0.00000 + 6 6S 0.00000 -0.34138 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.52188 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.52188 0.00000 + 9 7PZ 0.00000 0.35259 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 -3.17409 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -3.17409 0.00000 + 12 8PZ 0.00000 2.77593 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -0.68982 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -0.68982 0.00000 + 15 9PZ 0.00000 1.95872 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.10249 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.10249 0.00000 + 18 10PZ 0.00000 0.55597 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -0.02674 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.02674 0.00000 + 21 11PZ 0.00000 0.10007 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 -1.58130 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 -1.72048 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 -1.72048 0.00000 + 25 12D+2 -1.62420 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.93464 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 3.75169 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 3.75169 0.00000 + 30 13D+2 1.67060 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -1.85740 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.30905 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.30905 0.00000 + 35 14D+2 -0.61605 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.17262 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00175 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00175 0.00000 + 40 15D+2 0.06514 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.25236 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -1.62108 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -1.62108 0.00000 + 45 16F+2 -0.18277 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.07100 + 49 17F 0 0.00000 0.44896 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.12006 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.12006 0.00000 + 52 17F+2 -0.00951 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.15152 + 56 18F 0 0.00000 0.20262 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.15582 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.15582 0.00000 + 59 18F+2 0.05478 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.01239 + 63 19G 0 0.00000 0.29858 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.93175 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.93175 0.00000 + 66 19G+2 0.22732 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.05340 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.22343 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 -0.37928 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.37928 0.00000 + 75 20G+2 -0.11888 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.16280 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.02891 0.00000 0.00000 0.00000 + 82 2S 0.00000 -1.52512 0.00000 0.00000 0.00000 + 83 3S 0.00000 6.25249 0.00000 0.00000 0.00000 + 84 4S 0.00000 2.90382 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.87674 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 -0.03892 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 -0.03892 0.00000 + 88 6PZ 0.00000 0.06054 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.69895 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.69895 0.00000 + 91 7PZ 0.00000 -0.34848 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 2.77192 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 2.77192 0.00000 + 94 8PZ 0.00000 3.71296 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.38384 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.38384 0.00000 + 97 9PZ 0.00000 0.62649 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 -0.13874 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 -0.07511 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 -0.07511 0.00000 + 101 10D+2 0.01163 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 1.22261 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 1.99381 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 1.99381 0.00000 + 106 11D+2 -0.28831 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.80909 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 1.65202 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 1.65202 0.00000 + 111 12D+2 0.10460 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 -0.14776 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.09610 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.09610 0.00000 + 116 13F+2 -0.00256 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 1.09839 + 120 14F 0 0.00000 0.47285 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.97885 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.97885 0.00000 + 123 14F+2 -0.24050 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 -0.45513 + 111 112 113 114 115 + V V V V V + Eigenvalues -- 6.73706 6.97871 6.97871 7.05325 7.05325 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.12177 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.12177 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.54172 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.54172 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 -0.50557 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.50557 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.05609 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.05609 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.01317 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.01317 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.08962 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.08962 + 25 12D+2 0.00000 0.00000 0.03318 0.00000 0.00000 + 26 12D-2 0.00000 0.03318 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.45589 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.45589 + 30 13D+2 0.00000 0.00000 -0.05594 0.00000 0.00000 + 31 13D-2 0.00000 -0.05594 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.61658 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.61658 + 35 14D+2 0.00000 0.00000 0.71327 0.00000 0.00000 + 36 14D-2 0.00000 0.71327 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00655 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00655 + 40 15D+2 0.00000 0.00000 0.01707 0.00000 0.00000 + 41 15D-2 0.00000 0.01707 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.62856 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.62856 + 45 16F+2 0.00000 0.00000 0.36058 0.00000 0.00000 + 46 16F-2 0.00000 0.36058 0.00000 0.00000 0.00000 + 47 16F+3 -0.07100 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -0.17982 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.17982 + 52 17F+2 0.00000 0.00000 -0.80061 0.00000 0.00000 + 53 17F-2 0.00000 -0.80061 0.00000 0.00000 0.00000 + 54 17F+3 0.15152 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.05397 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.05397 + 59 18F+2 0.00000 0.00000 -0.10961 0.00000 0.00000 + 60 18F-2 0.00000 -0.10961 0.00000 0.00000 0.00000 + 61 18F+3 0.01239 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.40096 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.40096 + 66 19G+2 0.00000 0.00000 -0.12816 0.00000 0.00000 + 67 19G-2 0.00000 -0.12816 0.00000 0.00000 0.00000 + 68 19G+3 0.05340 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -0.05181 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.05181 + 75 20G+2 0.00000 0.00000 0.33735 0.00000 0.00000 + 76 20G-2 0.00000 0.33735 0.00000 0.00000 0.00000 + 77 20G+3 -0.16280 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.28364 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.28364 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 -0.02809 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 -0.02809 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 1.19278 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 1.19278 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.14440 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.14440 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.15730 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.15730 + 101 10D+2 0.00000 0.00000 0.03457 0.00000 0.00000 + 102 10D-2 0.00000 0.03457 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.57549 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.57549 + 106 11D+2 0.00000 0.00000 0.05830 0.00000 0.00000 + 107 11D-2 0.00000 0.05830 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.25286 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.25286 + 111 12D+2 0.00000 0.00000 -0.90354 0.00000 0.00000 + 112 12D-2 0.00000 -0.90354 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 1.12466 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 1.12466 + 116 13F+2 0.00000 0.00000 1.14445 0.00000 0.00000 + 117 13F-2 0.00000 1.14445 0.00000 0.00000 0.00000 + 118 13F+3 1.09839 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 -0.27055 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 -0.27055 + 123 14F+2 0.00000 0.00000 -0.68757 0.00000 0.00000 + 124 14F-2 0.00000 -0.68757 0.00000 0.00000 0.00000 + 125 14F+3 -0.45513 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 117 118 119 120 + V V V V V + Eigenvalues -- 7.26474 8.05380 8.62351 8.62351 8.70666 + 1 1 Be 1S -0.14974 -0.70278 0.00000 0.00000 -1.05994 + 2 2S -0.47329 -1.12951 0.00000 0.00000 -1.61086 + 3 3S -1.31749 -2.00371 0.00000 0.00000 -4.12351 + 4 4S -4.57862 -1.67880 0.00000 0.00000 -3.41922 + 5 5S -1.17435 0.77939 0.00000 0.00000 -1.59002 + 6 6S -0.23508 0.33750 0.00000 0.00000 -0.32437 + 7 7PX 0.00000 0.00000 -0.00576 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.00576 0.00000 + 9 7PZ 0.17143 -0.08246 0.00000 0.00000 -0.33586 + 10 8PX 0.00000 0.00000 0.22509 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.22509 0.00000 + 12 8PZ 1.64368 1.49226 0.00000 0.00000 2.48326 + 13 9PX 0.00000 0.00000 1.10538 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 1.10538 0.00000 + 15 9PZ 2.21048 1.30098 0.00000 0.00000 1.44364 + 16 10PX 0.00000 0.00000 -0.08314 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.08314 0.00000 + 18 10PZ 0.40665 -0.64087 0.00000 0.00000 0.47045 + 19 11PX 0.00000 0.00000 0.02880 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.02880 0.00000 + 21 11PZ 0.06614 -0.04240 0.00000 0.00000 0.10367 + 22 12D 0 -0.54010 -0.07500 0.00000 0.00000 0.46688 + 23 12D+1 0.00000 0.00000 -0.10604 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 -0.10604 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.18147 -0.17584 0.00000 0.00000 -0.96233 + 28 13D+1 0.00000 0.00000 0.41331 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.41331 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.62369 -0.72239 0.00000 0.00000 -0.18214 + 33 14D+1 0.00000 0.00000 -1.09708 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 -1.09708 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.06063 0.12293 0.00000 0.00000 -0.03042 + 38 15D+1 0.00000 0.00000 -0.06192 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.06192 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.38288 -0.12555 0.00000 0.00000 0.15802 + 43 16F+1 0.00000 0.00000 -0.56824 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.56824 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.41731 0.06081 0.00000 0.00000 -0.05663 + 50 17F+1 0.00000 0.00000 0.61461 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.61461 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.07794 0.06745 0.00000 0.00000 -0.07591 + 57 18F+1 0.00000 0.00000 0.08582 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.08582 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00606 0.26977 0.00000 0.00000 -0.02604 + 64 19G+1 0.00000 0.00000 0.29853 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.29853 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.24826 -0.01696 0.00000 0.00000 0.05752 + 73 20G+1 0.00000 0.00000 -0.20872 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.20872 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.05425 1.42582 0.00000 0.00000 0.26196 + 82 2S -0.53601 -2.78015 0.00000 0.00000 -0.58838 + 83 3S 2.72254 4.96370 0.00000 0.00000 2.88981 + 84 4S 4.58492 -0.23815 0.00000 0.00000 4.88996 + 85 5S 0.67262 -0.66247 0.00000 0.00000 0.99070 + 86 6PX 0.00000 0.00000 -1.77691 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 -1.77691 0.00000 + 88 6PZ 0.34906 -0.60218 0.00000 0.00000 1.46431 + 89 7PX 0.00000 0.00000 2.35682 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 2.35682 0.00000 + 91 7PZ -0.23584 0.42036 0.00000 0.00000 -1.68392 + 92 8PX 0.00000 0.00000 -2.04406 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 -2.04406 0.00000 + 94 8PZ 2.28705 1.56422 0.00000 0.00000 3.55354 + 95 9PX 0.00000 0.00000 -0.45063 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 -0.45063 0.00000 + 97 9PZ 1.40506 0.27039 0.00000 0.00000 1.98788 + 98 10D 0 0.11422 0.31802 0.00000 0.00000 -0.00279 + 99 10D+1 0.00000 0.00000 0.26323 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.26323 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.56289 0.07784 0.00000 0.00000 0.19066 + 104 11D+1 0.00000 0.00000 0.13212 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.13212 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 -0.07288 0.22385 0.00000 0.00000 1.12798 + 109 12D+1 0.00000 0.00000 -0.61361 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 -0.61361 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 1.13791 0.02543 0.00000 0.00000 -0.28813 + 114 13F+1 0.00000 0.00000 0.25662 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.25662 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 -0.52215 -0.14410 0.00000 0.00000 0.18570 + 121 14F+1 0.00000 0.00000 -0.14919 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 -0.14919 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 122 123 124 125 + V V V V V + Eigenvalues -- 8.72286 8.72286 9.44317 9.44317 9.76916 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.11062 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.46450 + 3 3S 0.00000 0.00000 0.00000 0.00000 -7.26378 + 4 4S 0.00000 0.00000 0.00000 0.00000 -4.40858 + 5 5S 0.00000 0.00000 0.00000 0.00000 -0.87113 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.20675 + 7 7PX 0.00000 0.00000 0.28004 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.28004 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.32127 + 10 8PX 0.00000 0.00000 -2.22159 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -2.22159 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 5.16359 + 13 9PX 0.00000 0.00000 -0.90156 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -0.90156 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 2.07700 + 16 10PX 0.00000 0.00000 -0.03286 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.03286 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.21257 + 19 11PX 0.00000 0.00000 -0.01057 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.01057 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.06166 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.19557 + 23 12D+1 0.00000 0.00000 -0.30009 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 -0.30009 0.00000 + 25 12D+2 -0.08052 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 -0.08052 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.19075 + 28 13D+1 0.00000 0.00000 1.80411 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 1.80411 0.00000 + 30 13D+2 0.22915 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.22915 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.06894 + 33 14D+1 0.00000 0.00000 1.11235 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 1.11235 0.00000 + 35 14D+2 0.11487 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.11487 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00051 + 38 15D+1 0.00000 0.00000 0.07312 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.07312 0.00000 + 40 15D+2 -0.01870 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 -0.01870 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.05600 + 43 16F+1 0.00000 0.00000 -0.99515 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.99515 0.00000 + 45 16F+2 -0.10916 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 -0.10916 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.23686 + 50 17F+1 0.00000 0.00000 -0.52794 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.52794 0.00000 + 52 17F+2 -0.27610 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 -0.27610 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.02306 + 57 18F+1 0.00000 0.00000 -0.04729 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.04729 0.00000 + 59 18F+2 0.05309 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.05309 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.28358 + 64 19G+1 0.00000 0.00000 0.56964 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.56964 0.00000 + 66 19G+2 0.26045 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.26045 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.09500 + 73 20G+1 0.00000 0.00000 -0.03562 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.03562 0.00000 + 75 20G+2 0.02327 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.02327 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.63169 + 82 2S 0.00000 0.00000 0.00000 0.00000 -2.50186 + 83 3S 0.00000 0.00000 0.00000 0.00000 9.02350 + 84 4S 0.00000 0.00000 0.00000 0.00000 4.24195 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.59061 + 86 6PX 0.00000 0.00000 -0.36297 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 -0.36297 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02191 + 89 7PX 0.00000 0.00000 0.53466 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.53466 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 -0.45953 + 92 8PX 0.00000 0.00000 2.67283 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 2.67283 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 6.41357 + 95 9PX 0.00000 0.00000 0.60195 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.60195 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 1.79824 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 -1.45049 + 99 10D+1 0.00000 0.00000 -1.42131 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 -1.42131 0.00000 + 101 10D+2 1.31313 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 1.31313 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 2.23322 + 104 11D+1 0.00000 0.00000 2.24625 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 2.24625 0.00000 + 106 11D+2 -1.01531 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 -1.01531 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 1.45753 + 109 12D+1 0.00000 0.00000 0.92948 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.92948 0.00000 + 111 12D+2 0.01658 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.01658 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.22754 + 114 13F+1 0.00000 0.00000 0.36884 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.36884 0.00000 + 116 13F+2 -0.04713 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 -0.04713 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.49589 + 121 14F+1 0.00000 0.00000 0.60734 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.60734 0.00000 + 123 14F+2 -0.28058 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 -0.28058 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 + V + Eigenvalues -- 11.25386 + 1 1 Be 1S -1.85887 + 2 2S -3.76543 + 3 3S -10.16900 + 4 4S -7.29969 + 5 5S -0.74511 + 6 6S -0.15136 + 7 7PX 0.00000 + 8 7PY 0.00000 + 9 7PZ -0.76606 + 10 8PX 0.00000 + 11 8PY 0.00000 + 12 8PZ 9.86988 + 13 9PX 0.00000 + 14 9PY 0.00000 + 15 9PZ 3.68997 + 16 10PX 0.00000 + 17 10PY 0.00000 + 18 10PZ 0.09064 + 19 11PX 0.00000 + 20 11PY 0.00000 + 21 11PZ 0.05333 + 22 12D 0 0.39355 + 23 12D+1 0.00000 + 24 12D-1 0.00000 + 25 12D+2 0.00000 + 26 12D-2 0.00000 + 27 13D 0 -4.53325 + 28 13D+1 0.00000 + 29 13D-1 0.00000 + 30 13D+2 0.00000 + 31 13D-2 0.00000 + 32 14D 0 -2.18910 + 33 14D+1 0.00000 + 34 14D-1 0.00000 + 35 14D+2 0.00000 + 36 14D-2 0.00000 + 37 15D 0 0.03280 + 38 15D+1 0.00000 + 39 15D-1 0.00000 + 40 15D+2 0.00000 + 41 15D-2 0.00000 + 42 16F 0 1.98574 + 43 16F+1 0.00000 + 44 16F-1 0.00000 + 45 16F+2 0.00000 + 46 16F-2 0.00000 + 47 16F+3 0.00000 + 48 16F-3 0.00000 + 49 17F 0 0.37046 + 50 17F+1 0.00000 + 51 17F-1 0.00000 + 52 17F+2 0.00000 + 53 17F-2 0.00000 + 54 17F+3 0.00000 + 55 17F-3 0.00000 + 56 18F 0 -0.00954 + 57 18F+1 0.00000 + 58 18F-1 0.00000 + 59 18F+2 0.00000 + 60 18F-2 0.00000 + 61 18F+3 0.00000 + 62 18F-3 0.00000 + 63 19G 0 -0.72373 + 64 19G+1 0.00000 + 65 19G-1 0.00000 + 66 19G+2 0.00000 + 67 19G-2 0.00000 + 68 19G+3 0.00000 + 69 19G-3 0.00000 + 70 19G+4 0.00000 + 71 19G-4 0.00000 + 72 20G 0 0.22925 + 73 20G+1 0.00000 + 74 20G-1 0.00000 + 75 20G+2 0.00000 + 76 20G-2 0.00000 + 77 20G+3 0.00000 + 78 20G-3 0.00000 + 79 20G+4 0.00000 + 80 20G-4 0.00000 + 81 2 H 1S -1.01078 + 82 2S 2.19593 + 83 3S 12.40886 + 84 4S 5.37870 + 85 5S 0.47623 + 86 6PX 0.00000 + 87 6PY 0.00000 + 88 6PZ -1.16910 + 89 7PX 0.00000 + 90 7PY 0.00000 + 91 7PZ 3.43567 + 92 8PX 0.00000 + 93 8PY 0.00000 + 94 8PZ 6.69615 + 95 9PX 0.00000 + 96 9PY 0.00000 + 97 9PZ 2.11020 + 98 10D 0 -0.26935 + 99 10D+1 0.00000 + 100 10D-1 0.00000 + 101 10D+2 0.00000 + 102 10D-2 0.00000 + 103 11D 0 2.22725 + 104 11D+1 0.00000 + 105 11D-1 0.00000 + 106 11D+2 0.00000 + 107 11D-2 0.00000 + 108 12D 0 0.84797 + 109 12D+1 0.00000 + 110 12D-1 0.00000 + 111 12D+2 0.00000 + 112 12D-2 0.00000 + 113 13F 0 0.27196 + 114 13F+1 0.00000 + 115 13F-1 0.00000 + 116 13F+2 0.00000 + 117 13F-2 0.00000 + 118 13F+3 0.00000 + 119 13F-3 0.00000 + 120 14F 0 0.13471 + 121 14F+1 0.00000 + 122 14F-1 0.00000 + 123 14F+2 0.00000 + 124 14F-2 0.00000 + 125 14F+3 0.00000 + 126 14F-3 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 0.48654 + 2 2S -0.26314 0.15664 + 3 3S -0.01676 0.03742 0.05678 + 4 4S -0.06031 0.08964 0.11415 0.25638 + 5 5S -0.01565 0.02576 0.03413 0.08784 0.03465 + 6 6S 0.00166 -0.00260 -0.00342 -0.00712 -0.00221 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ -0.00066 0.00322 0.00511 0.02613 0.01490 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.01143 0.01606 0.01858 0.07552 0.03939 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -0.02362 0.03657 0.04629 0.13951 0.06210 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ -0.01144 0.01776 0.02284 0.06001 0.02408 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ -0.00043 0.00056 0.00067 0.00140 0.00044 + 22 12D 0 -0.00122 0.00110 0.00093 0.00148 0.00024 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00002 0.00137 0.00280 0.00389 0.00041 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00086 0.00227 0.00363 0.00659 0.00166 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00037 -0.00046 -0.00053 -0.00104 -0.00029 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00008 -0.00022 -0.00054 -0.00041 0.00018 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00061 0.00060 0.00056 0.00113 0.00032 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00067 0.00093 0.00114 0.00250 0.00083 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00014 -0.00003 0.00008 -0.00007 -0.00012 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00014 -0.00022 -0.00030 -0.00043 -0.00006 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.00376 0.00550 0.00737 0.00480 -0.00307 + 82 2S -0.00977 0.01395 0.01847 0.01150 -0.00810 + 83 3S -0.02301 0.02974 0.03674 0.02889 -0.01175 + 84 4S -0.01476 0.02120 0.02760 0.03147 -0.00148 + 85 5S -0.00433 0.00623 0.00785 0.01624 0.00500 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ -0.00005 0.00016 0.00028 0.00020 -0.00010 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ -0.00084 0.00112 0.00138 0.00175 0.00005 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ -0.00382 0.00421 0.00446 0.00678 0.00098 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ -0.00024 0.00061 0.00095 0.00217 0.00076 + 98 10D 0 0.00001 0.00001 0.00004 -0.00003 -0.00006 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 -0.00019 0.00031 0.00042 0.00053 0.00001 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00014 -0.00027 -0.00038 -0.00095 -0.00036 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00003 0.00001 0.00005 0.00004 -0.00001 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00026 -0.00022 -0.00015 -0.00047 -0.00020 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00021 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ -0.00043 0.00000 0.00000 0.01041 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.00142 0.00000 0.00000 0.02534 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -0.00316 0.00000 0.00000 0.03288 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ -0.00149 0.00000 0.00000 0.01071 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ -0.00004 0.00000 0.00000 0.00009 0.00000 + 22 12D 0 -0.00005 0.00000 0.00000 -0.00020 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00015 0.00000 0.00000 -0.00081 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00021 0.00000 0.00000 -0.00011 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00003 0.00000 0.00000 -0.00003 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00003 0.00000 0.00000 0.00037 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00003 0.00000 0.00000 0.00003 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00007 0.00000 0.00000 0.00022 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.00014 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00002 0.00000 0.00000 0.00007 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.00037 0.00000 0.00000 -0.00566 0.00000 + 82 2S -0.00092 0.00000 0.00000 -0.01453 0.00000 + 83 3S -0.00188 0.00000 0.00000 -0.02528 0.00000 + 84 4S -0.00148 0.00000 0.00000 -0.01279 0.00000 + 85 5S -0.00048 0.00000 0.00000 0.00092 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ -0.00001 0.00000 0.00000 -0.00019 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ -0.00008 0.00000 0.00000 -0.00053 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ -0.00025 0.00000 0.00000 -0.00105 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ -0.00006 0.00000 0.00000 0.00025 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 -0.00006 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 -0.00002 0.00000 0.00000 -0.00016 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00002 0.00000 0.00000 -0.00014 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 -0.00003 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00001 0.00000 0.00000 -0.00011 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.06249 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.08362 0.00000 0.00000 0.12087 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.02814 0.00000 0.00000 0.04372 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00029 0.00000 0.00000 0.00063 + 22 12D 0 0.00000 -0.00035 0.00000 0.00000 -0.00003 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.00162 0.00000 0.00000 -0.00080 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00015 0.00000 0.00000 0.00169 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00012 0.00000 0.00000 -0.00037 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00083 0.00000 0.00000 0.00078 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00015 0.00000 0.00000 0.00042 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00066 0.00000 0.00000 0.00128 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.00032 0.00000 0.00000 -0.00035 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00014 0.00000 0.00000 0.00005 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.01261 0.00000 0.00000 -0.01221 + 82 2S 0.00000 -0.03242 0.00000 0.00000 -0.03158 + 83 3S 0.00000 -0.05579 0.00000 0.00000 -0.05226 + 84 4S 0.00000 -0.02721 0.00000 0.00000 -0.02143 + 85 5S 0.00000 0.00312 0.00000 0.00000 0.00708 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 -0.00043 0.00000 0.00000 -0.00041 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 -0.00111 0.00000 0.00000 -0.00076 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00196 0.00000 0.00000 -0.00050 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00069 0.00000 0.00000 0.00124 + 98 10D 0 0.00000 -0.00015 0.00000 0.00000 -0.00016 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 -0.00034 0.00000 0.00000 -0.00024 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 -0.00039 0.00000 0.00000 -0.00063 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 -0.00006 0.00000 0.00000 -0.00006 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 -0.00027 0.00000 0.00000 -0.00039 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.01677 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00030 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00014 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00020 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00108 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.00020 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00015 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00022 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00056 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.00009 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 -0.00252 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00662 0.00000 0.00000 + 83 3S 0.00000 0.00000 -0.00997 0.00000 0.00000 + 84 4S 0.00000 0.00000 -0.00212 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00337 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00055 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00052 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 -0.00025 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 -0.00014 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00001 + 22 12D 0 0.00001 0.00003 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00003 0.00007 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00004 0.00007 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00001 0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00001 0.00002 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00007 0.00030 0.00000 0.00000 0.00000 + 82 2S 0.00017 0.00077 0.00000 0.00000 0.00000 + 83 3S 0.00035 0.00143 0.00000 0.00000 0.00000 + 84 4S 0.00028 0.00090 0.00000 0.00000 0.00000 + 85 5S 0.00009 0.00013 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00001 0.00004 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00005 0.00012 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00001 0.00001 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00025 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00023 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00007 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00104 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00263 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00484 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00298 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00036 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00014 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00037 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00025 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00075 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00189 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00360 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00243 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00049 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00012 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00035 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00005 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00001 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00021 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00041 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00029 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00007 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00002 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00086 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00156 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00091 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00006 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00001 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00009 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00021 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00042 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00031 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00008 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00005 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00002 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00018 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00041 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00038 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00016 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00007 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00010 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00026 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00046 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00026 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00001 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00026 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00048 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00030 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00004 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 2 H 1S 0.00498 + 82 2S 0.01270 0.03238 + 83 3S 0.02296 0.05853 0.10609 + 84 4S 0.01331 0.03387 0.06185 0.03693 + 85 5S 0.00088 0.00221 0.00449 0.00350 0.00110 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00018 0.00045 0.00081 0.00047 0.00003 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00060 0.00153 0.00280 0.00169 0.00018 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00151 0.00383 0.00711 0.00443 0.00059 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00002 0.00005 0.00015 0.00022 0.00014 + 98 10D 0 0.00005 0.00012 0.00022 0.00012 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00018 0.00046 0.00085 0.00051 0.00005 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00002 0.00005 0.00007 -0.00002 -0.00006 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00003 0.00007 0.00012 0.00007 0.00001 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00004 0.00010 0.00016 0.00006 -0.00002 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 6PX 0.00000 + 87 6PY 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00001 + 89 7PX 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00005 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 7PZ 0.00008 + 92 8PX 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 + 94 8PZ 0.00021 0.00000 0.00000 0.00057 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00001 0.00000 0.00000 0.00005 0.00000 + 98 10D 0 0.00001 0.00000 0.00000 0.00001 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00002 0.00000 0.00000 0.00006 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 9PY 0.00000 + 97 9PZ 0.00000 0.00002 + 98 10D 0 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + 101 10D+2 0.00000 + 102 10D-2 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00001 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + 106 11D+2 0.00000 + 107 11D-2 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 112 113 114 115 + 111 12D+2 0.00000 + 112 12D-2 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 117 118 119 120 + 116 13F+2 0.00000 + 117 13F-2 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 122 123 124 125 + 121 14F+1 0.00000 + 122 14F-1 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 + 126 14F-3 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 0.47886 + 2 2S -0.25116 0.13792 + 3 3S -0.00131 0.01330 0.02568 + 4 4S -0.01972 0.02625 0.03244 0.04167 + 5 5S 0.00064 0.00032 0.00134 0.00167 0.00007 + 6 6S 0.00066 -0.00103 -0.00139 -0.00178 -0.00007 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00659 -0.00810 -0.00947 -0.01220 -0.00048 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00761 -0.01367 -0.01974 -0.02518 -0.00102 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00596 -0.00962 -0.01324 -0.01693 -0.00068 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ -0.00009 0.00005 0.00000 0.00001 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ -0.00023 0.00025 0.00026 0.00034 0.00001 + 22 12D 0 -0.00113 0.00095 0.00074 0.00098 0.00004 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00015 0.00117 0.00254 0.00320 0.00013 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00013 0.00113 0.00216 0.00273 0.00011 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00024 -0.00026 -0.00026 -0.00034 -0.00001 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00002 -0.00038 -0.00075 -0.00095 -0.00004 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00046 0.00037 0.00027 0.00036 0.00001 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00029 0.00033 0.00037 0.00048 0.00002 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00007 0.00006 0.00021 0.00026 0.00001 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00012 -0.00019 -0.00025 -0.00032 -0.00001 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.00547 0.00817 0.01081 0.01384 0.00056 + 82 2S -0.01425 0.02095 0.02749 0.03521 0.00141 + 83 3S -0.02976 0.04028 0.05032 0.06460 0.00258 + 84 4S -0.01620 0.02345 0.03050 0.03908 0.00157 + 85 5S -0.00206 0.00268 0.00326 0.00419 0.00017 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ -0.00011 0.00025 0.00039 0.00049 0.00002 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ -0.00085 0.00113 0.00140 0.00180 0.00007 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ -0.00345 0.00362 0.00370 0.00480 0.00019 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00012 0.00006 0.00024 0.00030 0.00001 + 98 10D 0 -0.00002 0.00006 0.00010 0.00012 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 -0.00020 0.00031 0.00043 0.00055 0.00002 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 -0.00003 -0.00001 -0.00004 -0.00005 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00003 0.00002 0.00006 0.00008 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00017 -0.00007 0.00004 0.00005 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00008 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00052 0.00000 0.00000 0.00357 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00108 0.00000 0.00000 0.00736 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00073 0.00000 0.00000 0.00495 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ -0.00001 0.00000 0.00000 -0.00010 0.00000 + 22 12D 0 -0.00004 0.00000 0.00000 -0.00029 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00014 0.00000 0.00000 -0.00093 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00012 0.00000 0.00000 -0.00080 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00001 0.00000 0.00000 0.00010 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00004 0.00000 0.00000 0.00028 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00002 0.00000 0.00000 -0.00010 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00002 0.00000 0.00000 -0.00014 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.00001 0.00000 0.00000 -0.00008 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00001 0.00000 0.00000 0.00009 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.00059 0.00000 0.00000 -0.00405 0.00000 + 82 2S -0.00151 0.00000 0.00000 -0.01030 0.00000 + 83 3S -0.00277 0.00000 0.00000 -0.01891 0.00000 + 84 4S -0.00167 0.00000 0.00000 -0.01143 0.00000 + 85 5S -0.00018 0.00000 0.00000 -0.00123 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ -0.00002 0.00000 0.00000 -0.00014 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ -0.00008 0.00000 0.00000 -0.00053 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ -0.00021 0.00000 0.00000 -0.00141 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ -0.00001 0.00000 0.00000 -0.00009 0.00000 + 98 10D 0 -0.00001 0.00000 0.00000 -0.00004 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 -0.00002 0.00000 0.00000 -0.00016 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.01526 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.01025 0.00000 0.00000 0.00689 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 -0.00020 0.00000 0.00000 -0.00014 + 22 12D 0 0.00000 -0.00059 0.00000 0.00000 -0.00040 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.00195 0.00000 0.00000 -0.00131 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -0.00166 0.00000 0.00000 -0.00112 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00020 0.00000 0.00000 0.00014 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00058 0.00000 0.00000 0.00039 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.00021 0.00000 0.00000 -0.00014 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.00029 0.00000 0.00000 -0.00019 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.00016 0.00000 0.00000 -0.00011 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00020 0.00000 0.00000 0.00013 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00838 0.00000 0.00000 -0.00563 + 82 2S 0.00000 -0.02130 0.00000 0.00000 -0.01431 + 83 3S 0.00000 -0.03905 0.00000 0.00000 -0.02625 + 84 4S 0.00000 -0.02364 0.00000 0.00000 -0.01589 + 85 5S 0.00000 -0.00253 0.00000 0.00000 -0.00170 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 -0.00030 0.00000 0.00000 -0.00020 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 -0.00109 0.00000 0.00000 -0.00073 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00289 0.00000 0.00000 -0.00195 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 -0.00018 0.00000 0.00000 -0.00012 + 98 10D 0 0.00000 -0.00007 0.00000 0.00000 -0.00005 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 -0.00033 0.00000 0.00000 -0.00022 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00003 0.00000 0.00000 0.00002 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 -0.00005 0.00000 0.00000 -0.00003 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 -0.00003 0.00000 0.00000 -0.00002 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00001 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00001 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00001 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00000 + 22 12D 0 0.00001 0.00002 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00003 0.00007 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00002 0.00006 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00001 -0.00002 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00011 0.00032 0.00000 0.00000 0.00000 + 82 2S 0.00029 0.00082 0.00000 0.00000 0.00000 + 83 3S 0.00053 0.00152 0.00000 0.00000 0.00000 + 84 4S 0.00032 0.00092 0.00000 0.00000 0.00000 + 85 5S 0.00003 0.00010 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00001 0.00004 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00004 0.00011 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00025 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00021 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00007 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00107 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00271 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00496 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00300 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00032 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00014 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00036 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00018 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00091 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00231 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00424 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00257 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00027 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00012 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00031 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00029 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00052 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00032 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00003 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00002 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00032 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00080 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00147 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00089 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00010 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00012 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00030 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00055 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00033 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00004 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00001 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00016 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00040 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00074 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00045 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00005 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00006 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00022 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00041 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00025 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00003 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00027 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00050 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00030 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00003 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 2 H 1S 0.00460 + 82 2S 0.01170 0.02976 + 83 3S 0.02146 0.05459 0.10015 + 84 4S 0.01299 0.03303 0.06059 0.03666 + 85 5S 0.00139 0.00354 0.00650 0.00393 0.00042 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00016 0.00042 0.00076 0.00046 0.00005 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00060 0.00152 0.00279 0.00169 0.00018 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00159 0.00405 0.00744 0.00450 0.00048 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00010 0.00025 0.00047 0.00028 0.00003 + 98 10D 0 0.00004 0.00010 0.00019 0.00011 0.00001 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00018 0.00046 0.00085 0.00051 0.00006 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 -0.00002 -0.00005 -0.00008 -0.00005 -0.00001 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00003 0.00006 0.00012 0.00007 0.00001 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00002 0.00004 0.00007 0.00004 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 6PX 0.00000 + 87 6PY 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00001 + 89 7PX 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 7PZ 0.00008 + 92 8PX 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 + 94 8PZ 0.00021 0.00000 0.00000 0.00056 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00001 0.00000 0.00000 0.00003 0.00000 + 98 10D 0 0.00001 0.00000 0.00000 0.00001 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00002 0.00000 0.00000 0.00006 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 9PY 0.00000 + 97 9PZ 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + 101 10D+2 0.00000 + 102 10D-2 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00001 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + 106 11D+2 0.00000 + 107 11D-2 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 112 113 114 115 + 111 12D+2 0.00000 + 112 12D-2 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 117 118 119 120 + 116 13F+2 0.00000 + 117 13F-2 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 122 123 124 125 + 121 14F+1 0.00000 + 122 14F-1 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 + 126 14F-3 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 0.96540 + 2 2S 0.41962 0.29456 + 3 3S -0.00554 -0.03116 0.08246 + 4 4S -0.01350 -0.04307 0.12748 0.29805 + 5 5S -0.00132 -0.00529 0.02089 0.07717 0.03472 + 6 6S 0.00010 0.00036 -0.00154 -0.00487 -0.00190 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00005 0.00153 0.00204 -0.00021 + 82 2S -0.00022 -0.00139 0.01053 0.01319 -0.00150 + 83 3S -0.00348 -0.01094 0.03820 0.04988 -0.00422 + 84 4S -0.00266 -0.00874 0.03126 0.05137 0.00006 + 85 5S -0.00031 -0.00102 0.00404 0.01228 0.00440 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 -0.00001 0.00005 0.00003 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ -0.00005 -0.00022 0.00066 0.00050 0.00001 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ -0.00109 -0.00249 0.00432 0.00424 0.00018 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ -0.00001 -0.00018 0.00071 0.00148 0.00029 + 98 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 -0.00004 -0.00014 0.00017 0.00006 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00002 0.00011 -0.00019 -0.00022 -0.00002 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00011 0.00012 -0.00002 -0.00002 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00029 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.01399 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.02112 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.01070 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00107 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.00005 0.00000 0.00000 0.00026 0.00000 + 82 2S -0.00031 0.00000 0.00000 0.00321 0.00000 + 83 3S -0.00133 0.00000 0.00000 0.00888 0.00000 + 84 4S -0.00173 0.00000 0.00000 0.00244 0.00000 + 85 5S -0.00060 0.00000 0.00000 0.00001 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00003 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00026 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ -0.00002 0.00000 0.00000 0.00069 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00010 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.00000 + 12 8PZ 0.00000 0.07774 + 13 9PX 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.06999 0.00000 0.00000 0.12776 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00990 0.00000 0.00000 0.03294 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00001 0.00000 0.00000 0.00012 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00383 0.00000 0.00000 0.00322 + 82 2S 0.00000 0.02228 0.00000 0.00000 0.01941 + 83 3S 0.00000 0.04936 0.00000 0.00000 0.04959 + 84 4S 0.00000 0.01599 0.00000 0.00000 0.02024 + 85 5S 0.00000 -0.00004 0.00000 0.00000 -0.00092 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00011 0.00000 0.00000 0.00001 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00072 0.00000 0.00000 0.00008 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00171 0.00000 0.00000 0.00006 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00003 0.00000 0.00000 0.00030 + 98 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00007 0.00000 0.00000 -0.00003 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 -0.00006 0.00000 0.00000 -0.00018 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 -0.00005 0.00000 0.00000 -0.00004 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.01677 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00017 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00022 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00148 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00414 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00113 0.00000 0.00000 + 85 5S 0.00000 0.00000 -0.00107 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00008 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00024 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00001 + 22 12D 0 0.00000 0.00005 + 23 12D+1 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00011 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 + 82 2S -0.00002 0.00024 0.00000 0.00000 0.00000 + 83 3S -0.00010 0.00033 0.00000 0.00000 0.00000 + 84 4S -0.00013 0.00004 0.00000 0.00000 0.00000 + 85 5S -0.00004 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00001 0.00002 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00050 + 28 13D+1 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00031 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00046 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00218 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00291 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00045 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00005 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00043 + 33 14D+1 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00040 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00199 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00359 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00092 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00001 + 38 15D+1 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00011 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00005 + 43 16F+1 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00063 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00046 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00003 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00001 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00022 0.00000 + 83 3S 0.00000 0.00000 0.00000 -0.00024 0.00000 + 84 4S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00003 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.00007 0.00000 0.00000 0.00000 0.00000 + 83 3S -0.00018 0.00000 0.00000 0.00000 0.00000 + 84 4S -0.00007 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00016 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00007 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00001 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00012 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 2 H 1S 0.00958 + 82 2S 0.01738 0.06214 + 83 3S 0.01705 0.09014 0.20624 + 84 4S 0.00495 0.03136 0.10028 0.07359 + 85 5S 0.00016 0.00111 0.00454 0.00544 0.00152 + 86 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 6PX 0.00000 + 87 6PY 0.00000 0.00000 + 88 6PZ 0.00000 0.00000 0.00001 + 89 7PX 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 7PZ 0.00016 + 92 8PX 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 + 94 8PZ 0.00030 0.00000 0.00000 0.00113 + 95 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00001 0.00000 0.00000 0.00005 0.00000 + 98 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 9PY 0.00000 + 97 9PZ 0.00000 0.00002 + 98 10D 0 0.00000 0.00000 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + 101 10D+2 0.00000 + 102 10D-2 0.00000 0.00000 + 103 11D 0 0.00000 0.00000 0.00001 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + 106 11D+2 0.00000 + 107 11D-2 0.00000 0.00000 + 108 12D 0 0.00000 0.00000 0.00000 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 112 113 114 115 + 111 12D+2 0.00000 + 112 12D-2 0.00000 0.00000 + 113 13F 0 0.00000 0.00000 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 117 118 119 120 + 116 13F+2 0.00000 + 117 13F-2 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 122 123 124 125 + 121 14F+1 0.00000 + 122 14F-1 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 + 126 14F-3 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.35703 0.68099 0.67605 0.00494 + 2 2S 0.61006 0.29848 0.31157 -0.01309 + 3 3S 0.28388 0.18877 0.09511 0.09366 + 4 4S 0.57610 0.43972 0.13639 0.30333 + 5 5S 0.12327 0.11814 0.00513 0.11300 + 6 6S -0.01162 -0.00824 -0.00338 -0.00486 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.06276 0.04604 0.01673 0.02931 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.27271 0.20535 0.06736 0.13798 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.33323 0.28473 0.04849 0.23624 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.06703 0.06704 -0.00001 0.06705 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00002 0.00022 -0.00020 0.00042 + 22 12D 0 0.00088 0.00043 0.00044 -0.00001 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00708 0.00351 0.00357 -0.00006 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00753 0.00352 0.00401 -0.00050 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00030 -0.00014 -0.00016 0.00003 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00133 0.00069 0.00064 0.00005 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00051 -0.00021 -0.00030 0.00009 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00026 -0.00007 -0.00019 0.00013 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00029 0.00016 0.00013 0.00002 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00026 -0.00013 -0.00013 0.00001 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + 81 2 H 1S 0.06094 0.03164 0.02930 0.00234 + 82 2S 0.27351 0.14172 0.13179 0.00993 + 83 3S 0.60491 0.30795 0.29696 0.01098 + 84 4S 0.32608 0.16210 0.16398 -0.00188 + 85 5S 0.02949 0.01899 0.01051 0.00848 + 86 6PX 0.00000 0.00000 0.00000 0.00000 + 87 6PY 0.00000 0.00000 0.00000 0.00000 + 88 6PZ 0.00032 0.00016 0.00016 0.00000 + 89 7PX 0.00000 0.00000 0.00000 0.00000 + 90 7PY 0.00000 0.00000 0.00000 0.00000 + 91 7PZ 0.00258 0.00129 0.00129 0.00000 + 92 8PX 0.00000 0.00000 0.00000 0.00000 + 93 8PY 0.00000 0.00000 0.00000 0.00000 + 94 8PZ 0.00921 0.00493 0.00428 0.00065 + 95 9PX 0.00000 0.00000 0.00000 0.00000 + 96 9PY 0.00000 0.00000 0.00000 0.00000 + 97 9PZ 0.00292 0.00261 0.00030 0.00231 + 98 10D 0 0.00003 0.00002 0.00001 0.00000 + 99 10D+1 0.00000 0.00000 0.00000 0.00000 + 100 10D-1 0.00000 0.00000 0.00000 0.00000 + 101 10D+2 0.00000 0.00000 0.00000 0.00000 + 102 10D-2 0.00000 0.00000 0.00000 0.00000 + 103 11D 0 0.00022 0.00011 0.00011 0.00000 + 104 11D+1 0.00000 0.00000 0.00000 0.00000 + 105 11D-1 0.00000 0.00000 0.00000 0.00000 + 106 11D+2 0.00000 0.00000 0.00000 0.00000 + 107 11D-2 0.00000 0.00000 0.00000 0.00000 + 108 12D 0 -0.00057 -0.00055 -0.00002 -0.00053 + 109 12D+1 0.00000 0.00000 0.00000 0.00000 + 110 12D-1 0.00000 0.00000 0.00000 0.00000 + 111 12D+2 0.00000 0.00000 0.00000 0.00000 + 112 12D-2 0.00000 0.00000 0.00000 0.00000 + 113 13F 0 0.00001 0.00001 0.00001 0.00000 + 114 13F+1 0.00000 0.00000 0.00000 0.00000 + 115 13F-1 0.00000 0.00000 0.00000 0.00000 + 116 13F+2 0.00000 0.00000 0.00000 0.00000 + 117 13F-2 0.00000 0.00000 0.00000 0.00000 + 118 13F+3 0.00000 0.00000 0.00000 0.00000 + 119 13F-3 0.00000 0.00000 0.00000 0.00000 + 120 14F 0 0.00011 0.00003 0.00007 -0.00004 + 121 14F+1 0.00000 0.00000 0.00000 0.00000 + 122 14F-1 0.00000 0.00000 0.00000 0.00000 + 123 14F+2 0.00000 0.00000 0.00000 0.00000 + 124 14F-2 0.00000 0.00000 0.00000 0.00000 + 125 14F+3 0.00000 0.00000 0.00000 0.00000 + 126 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.280566 0.409682 + 2 H 0.409682 0.900069 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.954397 0.013345 + 2 H 0.013345 0.018913 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.309751 0.967742 + 2 H -0.309751 0.032258 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.3615 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2882 Tot= 0.2882 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.5632 YY= -6.5632 ZZ= -11.3566 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5978 YY= 1.5978 ZZ= -3.1956 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -5.7043 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.0133 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.0133 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.2755 YYYY= -12.2755 ZZZZ= -43.4935 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.0918 XXZZ= -9.1151 YYZZ= -9.1151 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.793354677093D+01 KE= 1.514817631082D+01 + Symmetry A1 KE= 1.514817631082D+01 + Symmetry A2 KE=-4.168419048739D-53 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.715380 6.773676 + 2 O -0.483559 0.562443 + 3 O -0.310332 0.475939 + 4 V 0.017394 0.040174 + 5 V 0.017394 0.040174 + 6 V 0.022238 0.024678 + 7 V 0.030394 0.047849 + 8 V 0.056493 0.183280 + 9 V 0.056493 0.183280 + 10 V 0.082384 0.096036 + 11 V 0.091653 0.101304 + 12 V 0.093308 0.096069 + 13 V 0.093308 0.096069 + 14 V 0.100322 0.107946 + 15 V 0.100322 0.107946 + 16 V 0.177851 0.310562 + 17 V 0.213266 0.409568 + 18 V 0.213266 0.409568 + 19 V 0.221585 0.284909 + 20 V 0.240802 0.326559 + 21 V 0.272734 0.322887 + 22 V 0.272734 0.322887 + 23 V 0.282680 0.291440 + 24 V 0.283457 0.291440 + 25 V 0.283457 0.297251 + 26 V 0.286547 0.294109 + 27 V 0.286547 0.294109 + 28 V 0.288895 0.301927 + 29 V 0.288895 0.301927 + 30 V 0.429816 0.626399 + 31 V 0.494309 0.596065 + 32 V 0.494309 0.596065 + 33 V 0.556828 0.719270 + 34 V 0.621818 0.874419 + 35 V 0.640646 0.868641 + 36 V 0.640646 0.868641 + 37 V 0.645702 0.830674 + 38 V 0.645702 0.830674 + 39 V 0.749397 0.986424 + 40 V 0.783170 0.936477 + 41 V 0.783170 0.936477 + 42 V 0.795196 0.827243 + 43 V 0.800272 0.827243 + 44 V 0.800272 1.188105 + 45 V 0.838572 0.872602 + 46 V 0.838572 0.872602 + 47 V 0.842227 0.868184 + 48 V 0.842227 0.868184 + 49 V 0.865229 0.901340 + 50 V 0.865229 0.901340 + 51 V 0.875300 0.930579 + 52 V 0.875300 0.930579 + 53 V 0.936987 1.286329 + 54 V 1.021083 1.129146 + 55 V 1.039568 1.131257 + 56 V 1.039568 1.131257 + 57 V 1.152576 1.279149 + 58 V 1.152576 1.279149 + 59 V 1.238996 1.325734 + 60 V 1.238996 1.325734 + 61 V 1.357082 1.563612 + 62 V 1.492807 1.953960 + 63 V 1.520579 1.696806 + 64 V 1.520579 1.696806 + 65 V 1.600624 1.922799 + 66 V 1.600624 1.922799 + 67 V 1.703459 2.023627 + 68 V 1.703459 2.023627 + 69 V 1.848259 1.870098 + 70 V 1.848259 1.870098 + 71 V 1.852022 2.138274 + 72 V 2.000373 2.479083 + 73 V 2.108392 2.152987 + 74 V 2.108392 2.152987 + 75 V 2.130261 2.149838 + 76 V 2.130261 2.149838 + 77 V 2.142616 2.380036 + 78 V 2.342924 3.085907 + 79 V 2.342924 3.085907 + 80 V 2.403770 2.555731 + 81 V 2.403770 2.555731 + 82 V 2.431728 2.615011 + 83 V 2.431728 2.615011 + 84 V 2.472999 2.641946 + 85 V 2.472999 2.641946 + 86 V 2.580078 3.071836 + 87 V 2.580078 3.071836 + 88 V 2.609807 2.937206 + 89 V 2.609807 2.937206 + 90 V 2.669365 2.958334 + 91 V 2.669365 2.958334 + 92 V 2.698599 3.243928 + 93 V 2.877307 3.684694 + 94 V 2.877307 3.684694 + 95 V 2.910165 3.209854 + 96 V 3.089006 4.453400 + 97 V 3.212011 3.381998 + 98 V 3.212011 3.381998 + 99 V 3.378428 3.688408 + 100 V 3.378428 3.688408 + 101 V 3.764691 5.149848 + 102 V 3.955030 4.628816 + 103 V 3.991754 4.543379 + 104 V 3.991754 4.543379 + 105 V 4.336244 5.278723 + 106 V 4.336244 5.278723 + 107 V 4.722472 5.566563 + 108 V 4.781170 5.552623 + 109 V 4.781170 5.552623 + 110 V 6.737060 6.905097 + 111 V 6.737060 6.905097 + 112 V 6.978707 7.184783 + 113 V 6.978707 7.184783 + 114 V 7.053251 7.350307 + 115 V 7.053251 7.350307 + 116 V 7.264739 7.673134 + 117 V 8.053795 11.032831 + 118 V 8.623506 9.354450 + 119 V 8.623506 9.354450 + 120 V 8.706656 12.394090 + 121 V 8.722862 9.142947 + 122 V 8.722862 9.142947 + 123 V 9.443173 9.903551 + 124 V 9.443173 9.903551 + 125 V 9.769162 10.469187 + 126 V 11.253859 19.000960 + Total kinetic energy from orbitals= 1.562411544655D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.27554 -173.15105 -61.78460 -57.75697 + 2 H(1) 0.01549 69.24547 24.70850 23.09780 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.058988 -0.058988 0.117977 + 2 Atom -0.011523 -0.011523 0.023047 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0590 4.425 1.579 1.476 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0590 4.425 1.579 1.476 0.0000 1.0000 0.0000 + Bcc 0.1180 -8.849 -3.158 -2.952 0.0000 0.0000 1.0000 + + Baa -0.0115 -6.148 -2.194 -2.051 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0115 -6.148 -2.194 -2.051 0.0000 1.0000 0.0000 + Bcc 0.0230 12.297 4.388 4.102 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 14:19:53 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\Be1H1(2)\LOOS\05-Ap + r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gf + print\\G2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\ + HF=-15.1530773\MP2=-15.2098578\MP3=-15.2180739\PUHF=-15.1530773\PMP2-0 + =-15.2098578\MP4SDQ=-15.2200902\CCSD=-15.221217\CCSD(T)=-15.2219583\RM + SD=4.927e-09\PG=C*V [C*(H1Be1)]\\@ + + + LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL + DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING + OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED + BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW + THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT + BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES + THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS + PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH + BETWEEN RIPE AND UNRIPE FRUIT. + + -- KEKULE, 1890 + Job cpu time: 0 days 0 hours 3 minutes 11.9 seconds. + File lengths (MBytes): RWF= 231 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 14:19:53 2019. diff --git a/G09/Small_core/Molecules/avqz/BeH.xyz b/G09/Small_core/Molecules/avqz/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/G09/Small_core/Molecules/avqz/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Small_core/Molecules/avqz/C2H2.inp b/G09/Small_core/Molecules/avqz/C2H2.inp new file mode 100644 index 0000000..a96c690 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/C2H2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Small_core/Molecules/avqz/C2H2.out b/G09/Small_core/Molecules/avqz/C2H2.out new file mode 100644 index 0000000..b19439a --- /dev/null +++ b/G09/Small_core/Molecules/avqz/C2H2.out @@ -0,0 +1,34039 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H2.inp + Output=C2H2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43354/Gau-6764.inp" -scrdir="/mnt/beegfs/tmpdir/43354/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6765. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 14:19:54 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 CC + X 2 1. 1 90. + H 2 CH 3 90. 1 180. 0 + X 1 1. 2 90. 3 180. 0 + H 1 CH 5 90. 2 180. 0 + Variables: + CC 1.19891 + CH 1.06217 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 14:19:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.198909 + 3 1 0 0.000000 0.000000 2.261078 + 4 1 0 0.000000 0.000000 -1.062169 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.198909 0.000000 + 3 H 2.261078 1.062169 0.000000 + 4 H 1.062169 2.261078 3.323247 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.599454 + 2 6 0 0.000000 0.000000 -0.599454 + 3 1 0 0.000000 0.000000 -1.661623 + 4 1 0 0.000000 0.000000 1.661623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 + Leave Link 202 at Fri Apr 5 14:19:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 108 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.3398000000D+05 0.1468124114D-03 + 0.5089000000D+04 0.1116460016D-02 + 0.1157000000D+04 0.5890887108D-02 + 0.3266000000D+03 0.2421725547D-01 + 0.1061000000D+03 0.8317163879D-01 + 0.3811000000D+02 0.2205684777D+00 + 0.1475000000D+02 0.4287314969D+00 + 0.6035000000D+01 0.3643614225D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.5089000000D+04 -0.1002265364D-04 + 0.3266000000D+03 -0.4365894368D-03 + 0.1061000000D+03 -0.1932312730D-02 + 0.3811000000D+02 -0.2148394772D-01 + 0.1475000000D+02 -0.9030916566D-01 + 0.6035000000D+01 -0.4187915117D+00 + 0.2530000000D+01 -0.5318019058D+00 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.7355000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181 + 0.2905000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.132804456181 + 0.1111000000D+00 0.1000000000D+01 + Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.132804456181 + 0.4145000000D-01 0.1000000000D+01 + Atom C1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 1.132804456181 + 0.3451000000D+02 0.3168785521D-01 + 0.7915000000D+01 0.2128943073D+00 + 0.2368000000D+01 0.8395867520D+00 + Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.132804456181 + 0.8132000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.132804456181 + 0.2890000000D+00 0.1000000000D+01 + Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.132804456181 + 0.1007000000D+00 0.1000000000D+01 + Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.132804456181 + 0.3218000000D-01 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.132804456181 + 0.1848000000D+01 0.1000000000D+01 + Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.132804456181 + 0.6490000000D+00 0.1000000000D+01 + Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.132804456181 + 0.2280000000D+00 0.1000000000D+01 + Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.132804456181 + 0.7660000000D-01 0.1000000000D+01 + Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.132804456181 + 0.1419000000D+01 0.1000000000D+01 + Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.132804456181 + 0.4850000000D+00 0.1000000000D+01 + Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.132804456181 + 0.1870000000D+00 0.1000000000D+01 + Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.132804456181 + 0.1011000000D+01 0.1000000000D+01 + Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.132804456181 + 0.4240000000D+00 0.1000000000D+01 + Atom C2 Shell 21 S 8 bf 81 - 81 0.000000000000 0.000000000000 -1.132804456181 + 0.3398000000D+05 0.1468124114D-03 + 0.5089000000D+04 0.1116460016D-02 + 0.1157000000D+04 0.5890887108D-02 + 0.3266000000D+03 0.2421725547D-01 + 0.1061000000D+03 0.8317163879D-01 + 0.3811000000D+02 0.2205684777D+00 + 0.1475000000D+02 0.4287314969D+00 + 0.6035000000D+01 0.3643614225D+00 + Atom C2 Shell 22 S 7 bf 82 - 82 0.000000000000 0.000000000000 -1.132804456181 + 0.5089000000D+04 -0.1002265364D-04 + 0.3266000000D+03 -0.4365894368D-03 + 0.1061000000D+03 -0.1932312730D-02 + 0.3811000000D+02 -0.2148394772D-01 + 0.1475000000D+02 -0.9030916566D-01 + 0.6035000000D+01 -0.4187915117D+00 + 0.2530000000D+01 -0.5318019058D+00 + Atom C2 Shell 23 S 1 bf 83 - 83 0.000000000000 0.000000000000 -1.132804456181 + 0.7355000000D+00 0.1000000000D+01 + Atom C2 Shell 24 S 1 bf 84 - 84 0.000000000000 0.000000000000 -1.132804456181 + 0.2905000000D+00 0.1000000000D+01 + Atom C2 Shell 25 S 1 bf 85 - 85 0.000000000000 0.000000000000 -1.132804456181 + 0.1111000000D+00 0.1000000000D+01 + Atom C2 Shell 26 S 1 bf 86 - 86 0.000000000000 0.000000000000 -1.132804456181 + 0.4145000000D-01 0.1000000000D+01 + Atom C2 Shell 27 P 3 bf 87 - 89 0.000000000000 0.000000000000 -1.132804456181 + 0.3451000000D+02 0.3168785521D-01 + 0.7915000000D+01 0.2128943073D+00 + 0.2368000000D+01 0.8395867520D+00 + Atom C2 Shell 28 P 1 bf 90 - 92 0.000000000000 0.000000000000 -1.132804456181 + 0.8132000000D+00 0.1000000000D+01 + Atom C2 Shell 29 P 1 bf 93 - 95 0.000000000000 0.000000000000 -1.132804456181 + 0.2890000000D+00 0.1000000000D+01 + Atom C2 Shell 30 P 1 bf 96 - 98 0.000000000000 0.000000000000 -1.132804456181 + 0.1007000000D+00 0.1000000000D+01 + Atom C2 Shell 31 P 1 bf 99 - 101 0.000000000000 0.000000000000 -1.132804456181 + 0.3218000000D-01 0.1000000000D+01 + Atom C2 Shell 32 D 1 bf 102 - 106 0.000000000000 0.000000000000 -1.132804456181 + 0.1848000000D+01 0.1000000000D+01 + Atom C2 Shell 33 D 1 bf 107 - 111 0.000000000000 0.000000000000 -1.132804456181 + 0.6490000000D+00 0.1000000000D+01 + Atom C2 Shell 34 D 1 bf 112 - 116 0.000000000000 0.000000000000 -1.132804456181 + 0.2280000000D+00 0.1000000000D+01 + Atom C2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 -1.132804456181 + 0.7660000000D-01 0.1000000000D+01 + Atom C2 Shell 36 F 1 bf 122 - 128 0.000000000000 0.000000000000 -1.132804456181 + 0.1419000000D+01 0.1000000000D+01 + Atom C2 Shell 37 F 1 bf 129 - 135 0.000000000000 0.000000000000 -1.132804456181 + 0.4850000000D+00 0.1000000000D+01 + Atom C2 Shell 38 F 1 bf 136 - 142 0.000000000000 0.000000000000 -1.132804456181 + 0.1870000000D+00 0.1000000000D+01 + Atom C2 Shell 39 G 1 bf 143 - 151 0.000000000000 0.000000000000 -1.132804456181 + 0.1011000000D+01 0.1000000000D+01 + Atom C2 Shell 40 G 1 bf 152 - 160 0.000000000000 0.000000000000 -1.132804456181 + 0.4240000000D+00 0.1000000000D+01 + Atom H3 Shell 41 S 3 bf 161 - 161 0.000000000000 0.000000000000 -3.140013105303 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H3 Shell 42 S 1 bf 162 - 162 0.000000000000 0.000000000000 -3.140013105303 + 0.7977000000D+00 0.1000000000D+01 + Atom H3 Shell 43 S 1 bf 163 - 163 0.000000000000 0.000000000000 -3.140013105303 + 0.2581000000D+00 0.1000000000D+01 + Atom H3 Shell 44 S 1 bf 164 - 164 0.000000000000 0.000000000000 -3.140013105303 + 0.8989000000D-01 0.1000000000D+01 + Atom H3 Shell 45 S 1 bf 165 - 165 0.000000000000 0.000000000000 -3.140013105303 + 0.2363000000D-01 0.1000000000D+01 + Atom H3 Shell 46 P 1 bf 166 - 168 0.000000000000 0.000000000000 -3.140013105303 + 0.2292000000D+01 0.1000000000D+01 + Atom H3 Shell 47 P 1 bf 169 - 171 0.000000000000 0.000000000000 -3.140013105303 + 0.8380000000D+00 0.1000000000D+01 + Atom H3 Shell 48 P 1 bf 172 - 174 0.000000000000 0.000000000000 -3.140013105303 + 0.2920000000D+00 0.1000000000D+01 + Atom H3 Shell 49 P 1 bf 175 - 177 0.000000000000 0.000000000000 -3.140013105303 + 0.8480000000D-01 0.1000000000D+01 + Atom H3 Shell 50 D 1 bf 178 - 182 0.000000000000 0.000000000000 -3.140013105303 + 0.2062000000D+01 0.1000000000D+01 + Atom H3 Shell 51 D 1 bf 183 - 187 0.000000000000 0.000000000000 -3.140013105303 + 0.6620000000D+00 0.1000000000D+01 + Atom H3 Shell 52 D 1 bf 188 - 192 0.000000000000 0.000000000000 -3.140013105303 + 0.1900000000D+00 0.1000000000D+01 + Atom H3 Shell 53 F 1 bf 193 - 199 0.000000000000 0.000000000000 -3.140013105303 + 0.1397000000D+01 0.1000000000D+01 + Atom H3 Shell 54 F 1 bf 200 - 206 0.000000000000 0.000000000000 -3.140013105303 + 0.3600000000D+00 0.1000000000D+01 + Atom H4 Shell 55 S 3 bf 207 - 207 0.000000000000 0.000000000000 3.140013105303 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H4 Shell 56 S 1 bf 208 - 208 0.000000000000 0.000000000000 3.140013105303 + 0.7977000000D+00 0.1000000000D+01 + Atom H4 Shell 57 S 1 bf 209 - 209 0.000000000000 0.000000000000 3.140013105303 + 0.2581000000D+00 0.1000000000D+01 + Atom H4 Shell 58 S 1 bf 210 - 210 0.000000000000 0.000000000000 3.140013105303 + 0.8989000000D-01 0.1000000000D+01 + Atom H4 Shell 59 S 1 bf 211 - 211 0.000000000000 0.000000000000 3.140013105303 + 0.2363000000D-01 0.1000000000D+01 + Atom H4 Shell 60 P 1 bf 212 - 214 0.000000000000 0.000000000000 3.140013105303 + 0.2292000000D+01 0.1000000000D+01 + Atom H4 Shell 61 P 1 bf 215 - 217 0.000000000000 0.000000000000 3.140013105303 + 0.8380000000D+00 0.1000000000D+01 + Atom H4 Shell 62 P 1 bf 218 - 220 0.000000000000 0.000000000000 3.140013105303 + 0.2920000000D+00 0.1000000000D+01 + Atom H4 Shell 63 P 1 bf 221 - 223 0.000000000000 0.000000000000 3.140013105303 + 0.8480000000D-01 0.1000000000D+01 + Atom H4 Shell 64 D 1 bf 224 - 228 0.000000000000 0.000000000000 3.140013105303 + 0.2062000000D+01 0.1000000000D+01 + Atom H4 Shell 65 D 1 bf 229 - 233 0.000000000000 0.000000000000 3.140013105303 + 0.6620000000D+00 0.1000000000D+01 + Atom H4 Shell 66 D 1 bf 234 - 238 0.000000000000 0.000000000000 3.140013105303 + 0.1900000000D+00 0.1000000000D+01 + Atom H4 Shell 67 F 1 bf 239 - 245 0.000000000000 0.000000000000 3.140013105303 + 0.1397000000D+01 0.1000000000D+01 + Atom H4 Shell 68 F 1 bf 246 - 252 0.000000000000 0.000000000000 3.140013105303 + 0.3600000000D+00 0.1000000000D+01 + There are 68 symmetry adapted cartesian basis functions of AG symmetry. + There are 18 symmetry adapted cartesian basis functions of B1G symmetry. + There are 37 symmetry adapted cartesian basis functions of B2G symmetry. + There are 37 symmetry adapted cartesian basis functions of B3G symmetry. + There are 18 symmetry adapted cartesian basis functions of AU symmetry. + There are 68 symmetry adapted cartesian basis functions of B1U symmetry. + There are 37 symmetry adapted cartesian basis functions of B2U symmetry. + There are 37 symmetry adapted cartesian basis functions of B3U symmetry. + There are 50 symmetry adapted basis functions of AG symmetry. + There are 16 symmetry adapted basis functions of B1G symmetry. + There are 30 symmetry adapted basis functions of B2G symmetry. + There are 30 symmetry adapted basis functions of B3G symmetry. + There are 16 symmetry adapted basis functions of AU symmetry. + There are 50 symmetry adapted basis functions of B1U symmetry. + There are 30 symmetry adapted basis functions of B2U symmetry. + There are 30 symmetry adapted basis functions of B3U symmetry. + 252 basis functions, 362 primitive gaussians, 320 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 24.8359060173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 14:19:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 252 RedAO= T EigKep= 1.57D-06 NBF= 50 16 30 30 16 50 30 30 + NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 50 16 30 30 16 50 30 30 + Leave Link 302 at Fri Apr 5 14:19:54 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 14:19:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.36D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.9932198512869 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIU) + (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) + (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) + (SGG) (PHIU) (PHIU) (DLTG) (DLTG) (SGU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (SGU) + (SGG) (PIG) (PIG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) + (DLTU) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (PIG) + (PIG) (PIU) (PIU) (PHIU) (PHIU) (SGU) (SGG) (DLTG) + (DLTG) (PHIG) (PHIG) (SGU) (DLTG) (DLTG) (DLTU) + (DLTU) (?A) (?A) (PIU) (PIU) (PHIU) (PHIU) (PIG) + (PIG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) + (PHIG) (PHIG) (DLTG) (DLTG) (?B) (?B) (SGG) (SGU) + (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PHIU) + (PHIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (SGU) (PHIG) (PHIG) (PIU) (PIU) (PIU) (PIU) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGG) (DLTU) (DLTU) (SGG) + (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PHIU) + (PHIU) (PIU) (PIU) (?A) (?A) (SGG) (DLTU) (DLTU) + (?B) (?B) (PIU) (PIU) (DLTG) (DLTG) (PHIG) (PHIG) + (PIG) (PIG) (PHIU) (PHIU) (DLTG) (DLTG) (PIG) + (PIG) (PIU) (PIU) (SGU) (PHIG) (PHIG) (PHIU) (PHIU) + (SGG) (PHIG) (PHIG) (DLTU) (DLTU) (SGU) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGG) (DLTU) + (DLTU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) + (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) + (SGU) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 14:19:55 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 330674 IEndB= 330674 NGot= 33554432 MDV= 33343119 + LenX= 33343119 LenY= 33240278 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -76.7203130220610 + DIIS: error= 5.09D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7203130220610 IErMin= 1 ErrMin= 5.09D-02 + ErrMax= 5.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 2.16D-01 + IDIUse=3 WtCom= 4.91D-01 WtEn= 5.09D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.337 Goal= None Shift= 0.000 + GapD= 0.337 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.68D-03 MaxDP=2.16D-01 OVMax= 1.53D-01 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 1.59D-03 CP: 7.51D-01 + E= -76.7925681275914 Delta-E= -0.072255105530 Rises=F Damp=T + DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.7925681275914 IErMin= 2 ErrMin= 1.97D-02 + ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-02 BMatP= 2.16D-01 + IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 + Coeff-Com: -0.673D+00 0.167D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.541D+00 0.154D+01 + Gap= 0.446 Goal= None Shift= 0.000 + RMSDP=2.39D-03 MaxDP=9.51D-02 DE=-7.23D-02 OVMax= 4.29D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 5.15D-04 CP: 5.13D-01 2.05D+00 + E= -76.8547903864243 Delta-E= -0.062222258833 Rises=F Damp=F + DIIS: error= 1.58D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8547903864243 IErMin= 3 ErrMin= 1.58D-03 + ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 4.35D-02 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 + Coeff-Com: -0.309D-01 0.179D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.304D-01 0.176D-01 0.101D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=9.72D-05 MaxDP=3.27D-03 DE=-6.22D-02 OVMax= 3.43D-03 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 6.10D-05 CP: 5.07D-01 2.08D+00 1.04D+00 + E= -76.8549284941067 Delta-E= -0.000138107682 Rises=F Damp=F + DIIS: error= 2.48D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8549284941067 IErMin= 4 ErrMin= 2.48D-04 + ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 1.55D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 + Coeff-Com: 0.819D-02-0.103D-01-0.165D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.817D-02-0.103D-01-0.165D+00 0.117D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=1.63D-05 MaxDP=5.94D-04 DE=-1.38D-04 OVMax= 6.97D-04 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 1.22D-05 CP: 5.06D-01 2.09D+00 1.04D+00 1.13D+00 + E= -76.8549325264898 Delta-E= -0.000004032383 Rises=F Damp=F + DIIS: error= 4.91D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8549325264898 IErMin= 5 ErrMin= 4.91D-05 + ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 2.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-04-0.112D-03 0.647D-02-0.210D+00 0.120D+01 + Coeff: -0.144D-04-0.112D-03 0.647D-02-0.210D+00 0.120D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=9.00D-05 DE=-4.03D-06 OVMax= 1.66D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -76.8549326807965 Delta-E= -0.000000154307 Rises=F Damp=F + DIIS: error= 5.54D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.8549326807965 IErMin= 1 ErrMin= 5.54D-06 + ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 8.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=9.00D-05 DE=-1.54D-07 OVMax= 1.56D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.96D-07 CP: 1.00D+00 + E= -76.8549326824963 Delta-E= -0.000000001700 Rises=F Damp=F + DIIS: error= 2.08D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.8549326824963 IErMin= 2 ErrMin= 2.08D-06 + ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-11 BMatP= 8.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.385D+00 0.138D+01 + Coeff: -0.385D+00 0.138D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=6.89D-08 MaxDP=2.56D-06 DE=-1.70D-09 OVMax= 7.77D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.25D-08 CP: 1.00D+00 1.31D+00 + E= -76.8549326827095 Delta-E= -0.000000000213 Rises=F Damp=F + DIIS: error= 2.75D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8549326827095 IErMin= 3 ErrMin= 2.75D-07 + ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 8.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.383D-01 0.492D-01 0.989D+00 + Coeff: -0.383D-01 0.492D-01 0.989D+00 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=8.29D-09 MaxDP=3.76D-07 DE=-2.13D-10 OVMax= 8.97D-07 + + SCF Done: E(ROHF) = -76.8549326827 A.U. after 8 cycles + NFock= 8 Conv=0.83D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.672262391658D+01 PE=-2.285382050873D+02 EE= 5.012474247077D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 14:23:24 2019, MaxMem= 33554432 cpu: 208.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 252 + NBasis= 252 NAE= 7 NBE= 7 NFC= 0 NFV= 0 + NROrb= 252 NOA= 7 NOB= 7 NVA= 245 NVB= 245 + + **** Warning!!: The largest alpha MO coefficient is 0.22343291D+03 + + + **** Warning!!: The largest beta MO coefficient is 0.22343291D+03 + + Singles contribution to E2= -0.2095528378D-12 + Leave Link 801 at Fri Apr 5 14:23:51 2019, MaxMem= 33554432 cpu: 26.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 31572882 + LASXX= 7034791 LTotXX= 7034791 LenRXX= 14182947 + LTotAB= 7148156 MaxLAS= 47292840 LenRXY= 0 + NonZer= 21217738 LenScr= 32440320 LnRSAI= 47292840 + LnScr1= 72089600 LExtra= 0 Total= 166005707 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 31572882 + LASXX= 7034791 LTotXX= 7034791 LenRXX= 13775644 + LTotAB= 6740853 MaxLAS= 47292840 LenRXY= 0 + NonZer= 20810435 LenScr= 31719424 LnRSAI= 47292840 + LnScr1= 72089600 LExtra= 0 Total= 164877508 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1472964158D-01 E2= -0.4092154853D-01 + alpha-beta T2 = 0.9179644364D-01 E2= -0.3053816501D+00 + beta-beta T2 = 0.1472964158D-01 E2= -0.4092154853D-01 + ANorm= 0.1058893633D+01 + E2 = -0.3872247472D+00 EUMP2 = -0.77242157429900D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76854932683D+02 E(PMP2)= -0.77242157430D+02 + Leave Link 804 at Fri Apr 5 14:26:15 2019, MaxMem= 33554432 cpu: 137.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 538923923 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + MP4(R+Q)= 0.19827441D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.4633135D-02 conv= 1.00D-05. + RLE energy= -0.3762794941 + E3= -0.85638117D-02 EROMP3= -0.77250721242D+02 + E4(SDQ)= -0.13736521D-02 ROMP4(SDQ)= -0.77252094894D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37596112 E(Corr)= -77.230893800 + NORM(A)= 0.10539920D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.3920916D-01 conv= 1.00D-05. + RLE energy= -0.3802515805 + DE(Corr)= -0.38469723 E(CORR)= -77.239629914 Delta=-8.74D-03 + NORM(A)= 0.10554732D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 2.1438564D-01 conv= 1.00D-05. + RLE energy= -0.3893215802 + DE(Corr)= -0.38963665 E(CORR)= -77.244569333 Delta=-4.94D-03 + NORM(A)= 0.10597200D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.3812346D-01 conv= 1.00D-05. + RLE energy= -0.3962549849 + DE(Corr)= -0.39200537 E(CORR)= -77.246938048 Delta=-2.37D-03 + NORM(A)= 0.10652484D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.8030263D-02 conv= 1.00D-05. + RLE energy= -0.3977928076 + DE(Corr)= -0.39668211 E(CORR)= -77.251614788 Delta=-4.68D-03 + NORM(A)= 0.10667579D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 1.0410343D-02 conv= 1.00D-05. + RLE energy= -0.3971849120 + DE(Corr)= -0.39753247 E(CORR)= -77.252465153 Delta=-8.50D-04 + NORM(A)= 0.10663022D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 9.5512877D-04 conv= 1.00D-05. + RLE energy= -0.3971673025 + DE(Corr)= -0.39716657 E(CORR)= -77.252099251 Delta= 3.66D-04 + NORM(A)= 0.10662949D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 3.2105855D-04 conv= 1.00D-05. + RLE energy= -0.3971700096 + DE(Corr)= -0.39717107 E(CORR)= -77.252103757 Delta=-4.51D-06 + NORM(A)= 0.10662937D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.2183637D-05 conv= 1.00D-05. + RLE energy= -0.3971694939 + DE(Corr)= -0.39716896 E(CORR)= -77.252101641 Delta= 2.12D-06 + NORM(A)= 0.10662934D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 2.3372684D-05 conv= 1.00D-05. + RLE energy= -0.3971694789 + DE(Corr)= -0.39716939 E(CORR)= -77.252102074 Delta=-4.33D-07 + NORM(A)= 0.10662934D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. + Norm of the A-vectors is 8.4462485D-06 conv= 1.00D-05. + RLE energy= -0.3971694380 + DE(Corr)= -0.39716941 E(CORR)= -77.252102092 Delta=-1.81D-08 + NORM(A)= 0.10662934D+01 + CI/CC converged in 11 iterations to DelEn=-1.81D-08 Conv= 1.00D-07 ErrA1= 8.45D-06 Conv= 1.00D-05 + Largest amplitude= 5.53D-02 + Time for triples= 1163.31 seconds. + T4(CCSD)= -0.19165488D-01 + T5(CCSD)= 0.68153737D-03 + CCSD(T)= -0.77270586043D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 15:51:29 2019, MaxMem= 33554432 cpu: 2050.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) + (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (DLTG) (DLTG) + (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (PIU) + (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) + (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGG) (PHIU) (PHIU) (DLTG) (DLTG) + (PIG) (PIG) (DLTU) (DLTU) (DLTU) (DLTU) (SGU) + (PIU) (PIU) (SGG) (PHIG) (PHIG) (SGU) (SGG) (PIU) + (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) + (SGG) (SGU) (PHIU) (PHIU) (SGU) (PIU) (PIU) (SGG) + (PHIG) (PHIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (PIU) (PIU) (?A) (?A) (DLTG) (DLTG) (PIG) (PIG) + (PHIU) (PHIU) (SGG) (PIU) (PIU) (DLTU) (DLTU) + (PIG) (PIG) (?B) (?B) (SGG) (PHIG) (PHIG) (SGU) + (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (PIU) + (PIU) (PHIU) (PHIU) (SGU) (SGG) (SGG) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (SGU) (PHIG) (PHIG) (PIU) + (PIU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) + (SGG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) + (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) + (SGG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (?A) (?A) + (PIU) (PIU) (DLTU) (DLTU) (SGG) (?B) (?B) (PIU) + (PIU) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) + (PHIU) (PHIU) (DLTG) (DLTG) (SGU) (PIG) (PIG) + (PHIU) (PHIU) (PHIG) (PHIG) (PIU) (PIU) (SGG) + (PHIG) (PHIG) (DLTU) (DLTU) (SGU) (SGG) (DLTU) + (DLTU) (PIG) (PIG) (DLTG) (DLTG) (PIG) (PIG) (PIU) + (PIU) (SGU) (SGG) (PIU) (PIU) (DLTU) (DLTU) (SGU) + (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIU) (PIU) + (SGG) (PIG) (PIG) (PIG) (PIG) (SGU) (SGG) (PIU) + (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -11.24135 -11.23744 -1.03150 -0.76712 -0.68162 + Alpha occ. eigenvalues -- -0.41201 -0.41201 + Alpha virt. eigenvalues -- 0.02810 0.02898 0.07637 0.07637 0.08079 + Alpha virt. eigenvalues -- 0.08079 0.08867 0.09570 0.12784 0.16966 + Alpha virt. eigenvalues -- 0.16966 0.19677 0.22763 0.22946 0.23499 + Alpha virt. eigenvalues -- 0.23499 0.23578 0.23578 0.29567 0.29567 + Alpha virt. eigenvalues -- 0.31014 0.32176 0.32176 0.32313 0.32313 + Alpha virt. eigenvalues -- 0.33859 0.33859 0.34733 0.34849 0.44620 + Alpha virt. eigenvalues -- 0.48638 0.48957 0.54689 0.54689 0.64871 + Alpha virt. eigenvalues -- 0.64871 0.65431 0.65431 0.69873 0.69873 + Alpha virt. eigenvalues -- 0.72621 0.72669 0.73556 0.74458 0.74458 + Alpha virt. eigenvalues -- 0.76324 0.76324 0.76385 0.76385 0.77457 + Alpha virt. eigenvalues -- 0.77457 0.82591 0.82591 0.82606 0.83930 + Alpha virt. eigenvalues -- 0.83930 0.86572 0.91302 0.91302 0.93329 + Alpha virt. eigenvalues -- 1.13019 1.14183 1.14183 1.14687 1.14687 + Alpha virt. eigenvalues -- 1.21266 1.21266 1.23352 1.25275 1.25275 + Alpha virt. eigenvalues -- 1.40197 1.40197 1.40698 1.42589 1.43151 + Alpha virt. eigenvalues -- 1.43151 1.60299 1.60299 1.61124 1.64003 + Alpha virt. eigenvalues -- 1.67300 1.67300 1.74067 1.77782 1.77782 + Alpha virt. eigenvalues -- 1.78256 1.83883 1.83883 1.84174 1.84174 + Alpha virt. eigenvalues -- 1.92997 1.92997 1.93557 1.96989 1.96989 + Alpha virt. eigenvalues -- 2.05212 2.05212 2.07971 2.07971 2.09018 + Alpha virt. eigenvalues -- 2.09018 2.17431 2.17431 2.22490 2.22526 + Alpha virt. eigenvalues -- 2.22526 2.33054 2.33054 2.38233 2.38233 + Alpha virt. eigenvalues -- 2.38629 2.38629 2.40156 2.40429 2.40429 + Alpha virt. eigenvalues -- 2.41272 2.41506 2.41506 2.50587 2.50587 + Alpha virt. eigenvalues -- 2.60848 2.60848 2.66329 2.66329 2.71772 + Alpha virt. eigenvalues -- 2.71772 2.77331 2.79576 2.92456 3.06462 + Alpha virt. eigenvalues -- 3.06462 3.07947 3.17326 3.17326 3.35344 + Alpha virt. eigenvalues -- 3.36052 3.36052 3.50871 3.50871 3.70874 + Alpha virt. eigenvalues -- 3.70874 3.81176 3.81176 3.86326 3.89573 + Alpha virt. eigenvalues -- 3.89573 3.97801 4.03359 4.03359 4.10993 + Alpha virt. eigenvalues -- 4.11562 4.11562 4.25580 4.25580 4.39328 + Alpha virt. eigenvalues -- 4.45053 4.84181 4.84181 4.98765 5.02659 + Alpha virt. eigenvalues -- 5.02659 5.09126 5.58762 5.73152 5.73152 + Alpha virt. eigenvalues -- 5.81942 5.81942 5.86281 5.86281 5.99399 + Alpha virt. eigenvalues -- 5.99399 5.99844 5.99844 6.11520 6.17460 + Alpha virt. eigenvalues -- 6.17460 6.27345 6.27345 6.32357 6.32357 + Alpha virt. eigenvalues -- 6.32648 6.32648 6.46548 6.46548 6.48392 + Alpha virt. eigenvalues -- 6.48392 6.70618 6.70618 6.79362 6.81062 + Alpha virt. eigenvalues -- 6.81062 6.81831 6.81831 6.83104 6.83104 + Alpha virt. eigenvalues -- 6.92175 6.92175 6.95909 7.22763 7.22763 + Alpha virt. eigenvalues -- 7.30451 7.30451 7.62213 7.90641 7.94978 + Alpha virt. eigenvalues -- 7.94978 8.07495 8.07495 8.24294 8.24294 + Alpha virt. eigenvalues -- 8.29117 8.29117 8.32861 8.32861 8.41673 + Alpha virt. eigenvalues -- 8.57354 8.59794 8.59794 8.93662 8.93662 + Alpha virt. eigenvalues -- 8.99791 9.38898 9.38898 9.50834 9.50834 + Alpha virt. eigenvalues -- 9.63954 9.74574 9.74574 9.76873 9.80965 + Alpha virt. eigenvalues -- 9.80965 10.58388 10.58388 10.77965 10.91627 + Alpha virt. eigenvalues -- 11.89820 11.89820 11.90840 11.96972 12.23519 + Alpha virt. eigenvalues -- 12.23519 13.86276 14.58195 25.20289 28.24438 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -11.24135 -11.23744 -1.03150 -0.76712 -0.68162 + 1 1 C 1S 0.44271 0.44312 -0.09907 -0.06350 -0.00243 + 2 2S -0.28765 -0.28802 0.15902 0.10365 0.00430 + 3 3S 0.01471 0.01506 0.17866 0.11465 0.00014 + 4 4S 0.00143 -0.00999 0.28357 0.21288 0.04955 + 5 5S -0.00407 -0.01064 0.12515 0.36009 0.17250 + 6 6S -0.00099 -0.00115 0.01906 0.11739 0.00219 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00053 0.00076 -0.04641 0.05301 0.10417 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.00193 -0.00168 -0.08390 0.10075 0.20081 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00148 0.00174 -0.04405 0.21026 0.20635 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00148 0.00647 -0.02106 0.00445 0.12844 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00018 0.00023 -0.00276 -0.01996 0.00175 + 22 12D 0 0.00016 0.00014 0.00775 0.00407 -0.00037 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00068 0.00084 0.02125 0.01495 0.00096 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00392 -0.00128 0.03793 0.02917 0.02279 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00114 -0.00030 0.01821 0.02140 -0.00825 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00022 -0.00018 -0.00169 0.00124 0.00388 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00111 -0.00026 -0.00196 0.00799 0.00449 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00036 0.00033 -0.00298 0.01529 0.00976 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00024 0.00009 0.00118 0.00134 -0.00135 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00015 0.00051 -0.00002 -0.00051 0.00036 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.44271 -0.44312 -0.09907 0.06350 -0.00243 + 82 2S -0.28765 0.28802 0.15902 -0.10365 0.00430 + 83 3S 0.01471 -0.01506 0.17866 -0.11465 0.00014 + 84 4S 0.00143 0.00999 0.28357 -0.21288 0.04955 + 85 5S -0.00407 0.01064 0.12515 -0.36009 0.17250 + 86 6S -0.00099 0.00115 0.01906 -0.11739 0.00219 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00053 0.00076 0.04641 0.05301 -0.10417 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00193 -0.00168 0.08390 0.10075 -0.20081 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ -0.00148 0.00174 0.04405 0.21026 -0.20635 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ -0.00148 0.00647 0.02106 0.00445 -0.12844 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00018 0.00023 0.00276 -0.01996 -0.00175 + 102 12D 0 0.00016 -0.00014 0.00775 -0.00407 -0.00037 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00068 -0.00084 0.02125 -0.01495 0.00096 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00392 0.00128 0.03793 -0.02917 0.02279 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00114 0.00030 0.01821 -0.02140 -0.00825 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00022 -0.00018 0.00169 0.00124 -0.00388 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00111 -0.00026 0.00196 0.00799 -0.00449 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00036 0.00033 0.00298 0.01529 -0.00976 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00024 -0.00009 0.00118 -0.00134 -0.00135 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00015 -0.00051 -0.00002 0.00051 0.00036 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00008 -0.00005 0.01593 -0.04922 0.04940 + 162 2S -0.00101 0.00058 0.03908 -0.12212 0.13280 + 163 3S 0.00386 -0.00361 -0.00400 -0.02784 0.10453 + 164 4S 0.00224 0.00347 -0.03793 0.03848 -0.05978 + 165 5S 0.00011 0.00013 -0.00229 -0.00924 -0.00095 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00003 0.00003 0.00196 -0.00433 0.00425 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00026 -0.00020 0.00323 -0.00943 0.01303 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00105 -0.00198 -0.00776 0.02024 0.00110 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -0.00003 0.00070 0.00008 0.00106 -0.02238 + 178 10D 0 0.00006 -0.00009 0.00043 -0.00112 0.00142 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00022 -0.00028 0.00046 -0.00216 0.00162 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00013 -0.00010 0.00266 -0.00094 0.00025 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00014 -0.00014 -0.00015 -0.00052 0.00056 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00001 0.00012 0.00136 -0.00226 -0.00044 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00008 0.00005 0.01593 0.04922 0.04940 + 208 2S -0.00101 -0.00058 0.03908 0.12212 0.13280 + 209 3S 0.00386 0.00361 -0.00400 0.02784 0.10453 + 210 4S 0.00224 -0.00347 -0.03793 -0.03848 -0.05978 + 211 5S 0.00011 -0.00013 -0.00229 0.00924 -0.00095 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00003 0.00003 -0.00196 -0.00433 -0.00425 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00026 -0.00020 -0.00323 -0.00943 -0.01303 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -0.00105 -0.00198 0.00776 0.02024 -0.00110 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00003 0.00070 -0.00008 0.00106 0.02238 + 224 10D 0 0.00006 0.00009 0.00043 0.00112 0.00142 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00022 0.00028 0.00046 0.00216 0.00162 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00013 0.00010 0.00266 0.00094 0.00025 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00014 -0.00014 0.00015 -0.00052 -0.00056 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00001 0.00012 -0.00136 -0.00226 0.00044 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (SGG)--V (SGU)--V (PIU)--V + Eigenvalues -- -0.41201 -0.41201 0.02810 0.02898 0.07637 + 1 1 C 1S 0.00000 0.00000 0.00725 0.00625 0.00000 + 2 2S 0.00000 0.00000 -0.01056 -0.01089 0.00000 + 3 3S 0.00000 0.00000 0.01379 0.01806 0.00000 + 4 4S 0.00000 0.00000 0.31516 -0.65165 0.00000 + 5 5S 0.00000 0.00000 -3.48433 4.25520 0.00000 + 6 6S 0.00000 0.00000 -3.52464 37.07424 0.00000 + 7 7PX 0.00000 0.10467 0.00000 0.00000 0.01860 + 8 7PY 0.10467 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.00721 -0.00340 0.00000 + 10 8PX 0.00000 0.20359 0.00000 0.00000 0.04032 + 11 8PY 0.20359 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.01578 -0.04484 0.00000 + 13 9PX 0.00000 0.25844 0.00000 0.00000 -0.36358 + 14 9PY 0.25844 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -0.33534 0.61370 0.00000 + 16 10PX 0.00000 0.14791 0.00000 0.00000 -1.02723 + 17 10PY 0.14791 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 -1.67734 6.77619 0.00000 + 19 11PX 0.00000 0.00801 0.00000 0.00000 -0.88208 + 20 11PY 0.00801 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -0.59583 -10.80626 0.00000 + 22 12D 0 0.00000 0.00000 -0.00020 -0.00031 0.00000 + 23 12D+1 0.00000 -0.00601 0.00000 0.00000 0.00066 + 24 12D-1 -0.00601 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.00790 -0.01499 0.00000 + 28 13D+1 0.00000 -0.02155 0.00000 0.00000 -0.02434 + 29 13D-1 -0.02155 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.45291 0.58173 0.00000 + 33 14D+1 0.00000 -0.01858 0.00000 0.00000 -0.19244 + 34 14D-1 -0.01858 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.62335 1.41408 0.00000 + 38 15D+1 0.00000 0.01251 0.00000 0.00000 -1.19713 + 39 15D-1 0.01251 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.00223 0.00014 0.00000 + 43 16F+1 0.00000 0.00350 0.00000 0.00000 0.00027 + 44 16F-1 0.00350 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00781 0.02823 0.00000 + 50 17F+1 0.00000 0.00660 0.00000 0.00000 -0.02335 + 51 17F-1 0.00660 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -0.03815 0.43653 0.00000 + 57 18F+1 0.00000 0.00036 0.00000 0.00000 0.25667 + 58 18F-1 0.00036 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.00138 0.00159 0.00000 + 64 19G+1 0.00000 -0.00180 0.00000 0.00000 -0.00120 + 65 19G-1 -0.00180 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00043 0.04305 0.00000 + 73 20G+1 0.00000 -0.00153 0.00000 0.00000 -0.01564 + 74 20G-1 -0.00153 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00725 -0.00625 0.00000 + 82 2S 0.00000 0.00000 -0.01056 0.01089 0.00000 + 83 3S 0.00000 0.00000 0.01379 -0.01806 0.00000 + 84 4S 0.00000 0.00000 0.31516 0.65165 0.00000 + 85 5S 0.00000 0.00000 -3.48433 -4.25520 0.00000 + 86 6S 0.00000 0.00000 -3.52464 -37.07424 0.00000 + 87 7PX 0.00000 0.10467 0.00000 0.00000 0.01860 + 88 7PY 0.10467 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00721 -0.00340 0.00000 + 90 8PX 0.00000 0.20359 0.00000 0.00000 0.04032 + 91 8PY 0.20359 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.01578 -0.04484 0.00000 + 93 9PX 0.00000 0.25844 0.00000 0.00000 -0.36358 + 94 9PY 0.25844 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.33534 0.61370 0.00000 + 96 10PX 0.00000 0.14791 0.00000 0.00000 -1.02723 + 97 10PY 0.14791 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 1.67734 6.77619 0.00000 + 99 11PX 0.00000 0.00801 0.00000 0.00000 -0.88208 + 100 11PY 0.00801 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.59583 -10.80626 0.00000 + 102 12D 0 0.00000 0.00000 -0.00020 0.00031 0.00000 + 103 12D+1 0.00000 0.00601 0.00000 0.00000 -0.00066 + 104 12D-1 0.00601 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.00790 0.01499 0.00000 + 108 13D+1 0.00000 0.02155 0.00000 0.00000 0.02434 + 109 13D-1 0.02155 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.45291 -0.58173 0.00000 + 113 14D+1 0.00000 0.01858 0.00000 0.00000 0.19244 + 114 14D-1 0.01858 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.62335 -1.41408 0.00000 + 118 15D+1 0.00000 -0.01251 0.00000 0.00000 1.19713 + 119 15D-1 -0.01251 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00223 0.00014 0.00000 + 123 16F+1 0.00000 0.00350 0.00000 0.00000 0.00027 + 124 16F-1 0.00350 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.00781 0.02823 0.00000 + 130 17F+1 0.00000 0.00660 0.00000 0.00000 -0.02335 + 131 17F-1 0.00660 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.03815 0.43653 0.00000 + 137 18F+1 0.00000 0.00036 0.00000 0.00000 0.25667 + 138 18F-1 0.00036 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.00138 -0.00159 0.00000 + 144 19G+1 0.00000 0.00180 0.00000 0.00000 0.00120 + 145 19G-1 0.00180 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00043 -0.04305 0.00000 + 153 20G+1 0.00000 0.00153 0.00000 0.00000 0.01564 + 154 20G-1 0.00153 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00427 -0.00062 0.00000 + 162 2S 0.00000 0.00000 -0.01703 0.06315 0.00000 + 163 3S 0.00000 0.00000 0.95611 2.11630 0.00000 + 164 4S 0.00000 0.00000 4.88901 12.18563 0.00000 + 165 5S 0.00000 0.00000 2.20339 -9.91361 0.00000 + 166 6PX 0.00000 0.00185 0.00000 0.00000 -0.00222 + 167 6PY 0.00185 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 -0.00100 -0.00063 0.00000 + 169 7PX 0.00000 0.00786 0.00000 0.00000 0.01558 + 170 7PY 0.00786 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00317 0.03164 0.00000 + 172 8PX 0.00000 0.01464 0.00000 0.00000 0.07149 + 173 8PY 0.01464 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.24927 0.25203 0.00000 + 175 9PX 0.00000 -0.01419 0.00000 0.00000 1.61214 + 176 9PY -0.01419 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.79405 1.92747 0.00000 + 178 10D 0 0.00000 0.00000 -0.00006 0.00103 0.00000 + 179 10D+1 0.00000 0.00095 0.00000 0.00000 -0.00167 + 180 10D-1 0.00095 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00834 -0.00521 0.00000 + 184 11D+1 0.00000 0.00371 0.00000 0.00000 0.03023 + 185 11D-1 0.00371 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.06353 -0.11843 0.00000 + 189 12D+1 0.00000 -0.00080 0.00000 0.00000 0.30372 + 190 12D-1 -0.00080 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00102 -0.00125 0.00000 + 194 13F+1 0.00000 0.00068 0.00000 0.00000 0.00013 + 195 13F-1 0.00068 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 -0.01512 -0.00698 0.00000 + 201 14F+1 0.00000 0.00029 0.00000 0.00000 0.06041 + 202 14F-1 0.00029 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00427 0.00062 0.00000 + 208 2S 0.00000 0.00000 -0.01703 -0.06315 0.00000 + 209 3S 0.00000 0.00000 0.95611 -2.11630 0.00000 + 210 4S 0.00000 0.00000 4.88901 -12.18563 0.00000 + 211 5S 0.00000 0.00000 2.20339 9.91361 0.00000 + 212 6PX 0.00000 0.00185 0.00000 0.00000 -0.00222 + 213 6PY 0.00185 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00100 -0.00063 0.00000 + 215 7PX 0.00000 0.00786 0.00000 0.00000 0.01558 + 216 7PY 0.00786 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 -0.00317 0.03164 0.00000 + 218 8PX 0.00000 0.01464 0.00000 0.00000 0.07149 + 219 8PY 0.01464 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 -0.24927 0.25203 0.00000 + 221 9PX 0.00000 -0.01419 0.00000 0.00000 1.61214 + 222 9PY -0.01419 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 -0.79405 1.92747 0.00000 + 224 10D 0 0.00000 0.00000 -0.00006 -0.00103 0.00000 + 225 10D+1 0.00000 -0.00095 0.00000 0.00000 0.00167 + 226 10D-1 -0.00095 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00834 0.00521 0.00000 + 230 11D+1 0.00000 -0.00371 0.00000 0.00000 -0.03023 + 231 11D-1 -0.00371 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -0.06353 0.11843 0.00000 + 235 12D+1 0.00000 0.00080 0.00000 0.00000 -0.30372 + 236 12D-1 0.00080 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 -0.00102 -0.00125 0.00000 + 240 13F+1 0.00000 0.00068 0.00000 0.00000 0.00013 + 241 13F-1 0.00068 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.01512 -0.00698 0.00000 + 247 14F+1 0.00000 0.00029 0.00000 0.00000 0.06041 + 248 14F-1 0.00029 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (PIU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V + Eigenvalues -- 0.07637 0.08079 0.08079 0.08867 0.09570 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.00322 -0.01429 + 2 2S 0.00000 0.00000 0.00000 0.01041 0.02393 + 3 3S 0.00000 0.00000 0.00000 0.07709 0.11264 + 4 4S 0.00000 0.00000 0.00000 0.54729 -1.53025 + 5 5S 0.00000 0.00000 0.00000 1.14443 7.53878 + 6 6S 0.00000 0.00000 0.00000 -1.20257 81.10326 + 7 7PX 0.00000 0.01860 0.00000 0.00000 0.00000 + 8 7PY 0.01860 0.00000 0.01860 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.00946 0.01248 + 10 8PX 0.00000 0.01812 0.00000 0.00000 0.00000 + 11 8PY 0.04032 0.00000 0.01812 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.04457 -0.05793 + 13 9PX 0.00000 0.77818 0.00000 0.00000 0.00000 + 14 9PY -0.36358 0.00000 0.77818 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -0.60507 1.78519 + 16 10PX 0.00000 3.54840 0.00000 0.00000 0.00000 + 17 10PY -1.02723 0.00000 3.54840 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 2.30579 17.50614 + 19 11PX 0.00000 4.02653 0.00000 0.00000 0.00000 + 20 11PY -0.88208 0.00000 4.02653 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 3.63378 -22.03242 + 22 12D 0 0.00000 0.00000 0.00000 0.00422 0.00001 + 23 12D+1 0.00000 0.00627 0.00000 0.00000 0.00000 + 24 12D-1 0.00066 0.00000 0.00627 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 -0.01540 -0.04727 + 28 13D+1 0.00000 -0.04715 0.00000 0.00000 0.00000 + 29 13D-1 -0.02434 0.00000 -0.04715 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -0.74885 1.21579 + 33 14D+1 0.00000 -0.73231 0.00000 0.00000 0.00000 + 34 14D-1 -0.19244 0.00000 -0.73231 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 -2.05577 2.98166 + 38 15D+1 0.00000 -2.05368 0.00000 0.00000 0.00000 + 39 15D-1 -1.19713 0.00000 -2.05368 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.00240 0.00076 + 43 16F+1 0.00000 -0.00017 0.00000 0.00000 0.00000 + 44 16F-1 0.00027 0.00000 -0.00017 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -0.00770 0.07900 + 50 17F+1 0.00000 0.09988 0.00000 0.00000 0.00000 + 51 17F-1 -0.02335 0.00000 0.09988 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.19649 1.01584 + 57 18F+1 0.00000 0.21510 0.00000 0.00000 0.00000 + 58 18F-1 0.25667 0.00000 0.21510 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.00530 0.00318 + 64 19G+1 0.00000 -0.00245 0.00000 0.00000 0.00000 + 65 19G-1 -0.00120 0.00000 -0.00245 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00408 0.09620 + 73 20G+1 0.00000 -0.02560 0.00000 0.00000 0.00000 + 74 20G-1 -0.01564 0.00000 -0.02560 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 -0.00322 0.01429 + 82 2S 0.00000 0.00000 0.00000 0.01041 -0.02393 + 83 3S 0.00000 0.00000 0.00000 0.07709 -0.11264 + 84 4S 0.00000 0.00000 0.00000 0.54729 1.53025 + 85 5S 0.00000 0.00000 0.00000 1.14443 -7.53878 + 86 6S 0.00000 0.00000 0.00000 -1.20257 -81.10326 + 87 7PX 0.00000 -0.01860 0.00000 0.00000 0.00000 + 88 7PY 0.01860 0.00000 -0.01860 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00946 0.01248 + 90 8PX 0.00000 -0.01812 0.00000 0.00000 0.00000 + 91 8PY 0.04032 0.00000 -0.01812 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.04457 -0.05793 + 93 9PX 0.00000 -0.77818 0.00000 0.00000 0.00000 + 94 9PY -0.36358 0.00000 -0.77818 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.60507 1.78519 + 96 10PX 0.00000 -3.54840 0.00000 0.00000 0.00000 + 97 10PY -1.02723 0.00000 -3.54840 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -2.30579 17.50614 + 99 11PX 0.00000 -4.02653 0.00000 0.00000 0.00000 + 100 11PY -0.88208 0.00000 -4.02653 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -3.63378 -22.03242 + 102 12D 0 0.00000 0.00000 0.00000 0.00422 -0.00001 + 103 12D+1 0.00000 0.00627 0.00000 0.00000 0.00000 + 104 12D-1 -0.00066 0.00000 0.00627 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -0.01540 0.04727 + 108 13D+1 0.00000 -0.04715 0.00000 0.00000 0.00000 + 109 13D-1 0.02434 0.00000 -0.04715 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 -0.74885 -1.21579 + 113 14D+1 0.00000 -0.73231 0.00000 0.00000 0.00000 + 114 14D-1 0.19244 0.00000 -0.73231 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 -2.05577 -2.98166 + 118 15D+1 0.00000 -2.05368 0.00000 0.00000 0.00000 + 119 15D-1 1.19713 0.00000 -2.05368 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00240 0.00076 + 123 16F+1 0.00000 0.00017 0.00000 0.00000 0.00000 + 124 16F-1 0.00027 0.00000 0.00017 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00770 0.07900 + 130 17F+1 0.00000 -0.09988 0.00000 0.00000 0.00000 + 131 17F-1 -0.02335 0.00000 -0.09988 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 -0.19649 1.01584 + 137 18F+1 0.00000 -0.21510 0.00000 0.00000 0.00000 + 138 18F-1 0.25667 0.00000 -0.21510 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.00530 -0.00318 + 144 19G+1 0.00000 -0.00245 0.00000 0.00000 0.00000 + 145 19G-1 0.00120 0.00000 -0.00245 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 -0.00408 -0.09620 + 153 20G+1 0.00000 -0.02560 0.00000 0.00000 0.00000 + 154 20G-1 0.01564 0.00000 -0.02560 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00088 -0.00454 + 162 2S 0.00000 0.00000 0.00000 0.03063 0.13450 + 163 3S 0.00000 0.00000 0.00000 1.05270 4.91881 + 164 4S 0.00000 0.00000 0.00000 1.50675 29.38934 + 165 5S 0.00000 0.00000 0.00000 -0.43469 -15.78897 + 166 6PX 0.00000 -0.00121 0.00000 0.00000 0.00000 + 167 6PY -0.00222 0.00000 -0.00121 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 -0.00064 -0.00477 + 169 7PX 0.00000 -0.00131 0.00000 0.00000 0.00000 + 170 7PY 0.01558 0.00000 -0.00131 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.01753 0.06628 + 172 8PX 0.00000 0.03109 0.00000 0.00000 0.00000 + 173 8PY 0.07149 0.00000 0.03109 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.47411 0.62042 + 175 9PX 0.00000 -0.85083 0.00000 0.00000 0.00000 + 176 9PY 1.61214 0.00000 -0.85083 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 -0.34348 4.88379 + 178 10D 0 0.00000 0.00000 0.00000 0.00076 0.00143 + 179 10D+1 0.00000 -0.00191 0.00000 0.00000 0.00000 + 180 10D-1 -0.00167 0.00000 -0.00191 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.02208 -0.00893 + 184 11D+1 0.00000 0.01998 0.00000 0.00000 0.00000 + 185 11D-1 0.03023 0.00000 0.01998 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.04684 -0.23084 + 189 12D+1 0.00000 -0.02472 0.00000 0.00000 0.00000 + 190 12D-1 0.30372 0.00000 -0.02472 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00242 -0.00307 + 194 13F+1 0.00000 0.00059 0.00000 0.00000 0.00000 + 195 13F-1 0.00013 0.00000 0.00059 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 -0.01221 -0.01423 + 201 14F+1 0.00000 0.01210 0.00000 0.00000 0.00000 + 202 14F-1 0.06041 0.00000 0.01210 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00088 0.00454 + 208 2S 0.00000 0.00000 0.00000 0.03063 -0.13450 + 209 3S 0.00000 0.00000 0.00000 1.05270 -4.91881 + 210 4S 0.00000 0.00000 0.00000 1.50675 -29.38934 + 211 5S 0.00000 0.00000 0.00000 -0.43469 15.78897 + 212 6PX 0.00000 0.00121 0.00000 0.00000 0.00000 + 213 6PY -0.00222 0.00000 0.00121 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00064 -0.00477 + 215 7PX 0.00000 0.00131 0.00000 0.00000 0.00000 + 216 7PY 0.01558 0.00000 0.00131 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.01753 0.06628 + 218 8PX 0.00000 -0.03109 0.00000 0.00000 0.00000 + 219 8PY 0.07149 0.00000 -0.03109 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 -0.47411 0.62042 + 221 9PX 0.00000 0.85083 0.00000 0.00000 0.00000 + 222 9PY 1.61214 0.00000 0.85083 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.34348 4.88379 + 224 10D 0 0.00000 0.00000 0.00000 0.00076 -0.00143 + 225 10D+1 0.00000 -0.00191 0.00000 0.00000 0.00000 + 226 10D-1 0.00167 0.00000 -0.00191 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.02208 0.00893 + 230 11D+1 0.00000 0.01998 0.00000 0.00000 0.00000 + 231 11D-1 -0.03023 0.00000 0.01998 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.04684 0.23084 + 235 12D+1 0.00000 -0.02472 0.00000 0.00000 0.00000 + 236 12D-1 -0.30372 0.00000 -0.02472 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.00242 -0.00307 + 240 13F+1 0.00000 -0.00059 0.00000 0.00000 0.00000 + 241 13F-1 0.00013 0.00000 -0.00059 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.01221 -0.01423 + 247 14F+1 0.00000 -0.01210 0.00000 0.00000 0.00000 + 248 14F-1 0.06041 0.00000 -0.01210 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (SGG)--V (PIG)--V (PIG)--V (SGU)--V (SGU)--V + Eigenvalues -- 0.12784 0.16966 0.16966 0.19677 0.22763 + 1 1 C 1S -0.01460 0.00000 0.00000 0.02420 0.01364 + 2 2S 0.02965 0.00000 0.00000 -0.03926 -0.02658 + 3 3S 0.10570 0.00000 0.00000 0.09863 0.11026 + 4 4S 0.95351 0.00000 0.00000 -2.27819 -2.79635 + 5 5S -9.50798 0.00000 0.00000 -1.19089 11.56220 + 6 6S -8.29605 0.00000 0.00000 53.18273 123.02001 + 7 7PX 0.00000 -0.06539 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.06539 0.00000 0.00000 + 9 7PZ 0.01512 0.00000 0.00000 -0.01010 -0.00832 + 10 8PX 0.00000 -0.15297 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -0.15297 0.00000 0.00000 + 12 8PZ 0.03040 0.00000 0.00000 -0.09694 -0.15318 + 13 9PX 0.00000 0.84849 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.84849 0.00000 0.00000 + 15 9PZ -0.80562 0.00000 0.00000 5.08887 0.77130 + 16 10PX 0.00000 4.82432 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 4.82432 0.00000 0.00000 + 18 10PZ -4.66461 0.00000 0.00000 27.63476 25.35696 + 19 11PX 0.00000 3.29786 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 3.29786 0.00000 0.00000 + 21 11PZ -1.95570 0.00000 0.00000 -13.55604 -27.26951 + 22 12D 0 0.00284 0.00000 0.00000 0.00473 -0.00088 + 23 12D+1 0.00000 0.00070 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00070 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.01192 0.00000 0.00000 -0.07172 -0.10034 + 28 13D+1 0.00000 -0.08846 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 -0.08846 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -1.15376 0.00000 0.00000 0.85153 1.95387 + 33 14D+1 0.00000 -1.03047 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -1.03047 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -1.48867 0.00000 0.00000 0.53020 6.16778 + 38 15D+1 0.00000 -2.88556 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 -2.88556 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00504 0.00000 0.00000 0.00223 0.00000 + 43 16F+1 0.00000 0.00007 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.01714 0.00000 0.00000 0.20750 0.05015 + 50 17F+1 0.00000 0.14488 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.14488 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.11523 0.00000 0.00000 1.28692 1.41893 + 57 18F+1 0.00000 0.30666 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.30666 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.00374 0.00000 0.00000 0.00370 0.00181 + 64 19G+1 0.00000 -0.00263 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 -0.00263 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00060 0.00000 0.00000 0.11466 0.14465 + 73 20G+1 0.00000 -0.03286 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 -0.03286 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.01460 0.00000 0.00000 -0.02420 -0.01364 + 82 2S 0.02965 0.00000 0.00000 0.03926 0.02658 + 83 3S 0.10570 0.00000 0.00000 -0.09863 -0.11026 + 84 4S 0.95351 0.00000 0.00000 2.27819 2.79635 + 85 5S -9.50798 0.00000 0.00000 1.19089 -11.56220 + 86 6S -8.29605 0.00000 0.00000 -53.18273-123.02001 + 87 7PX 0.00000 0.06539 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.06539 0.00000 0.00000 + 89 7PZ -0.01512 0.00000 0.00000 -0.01010 -0.00832 + 90 8PX 0.00000 0.15297 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.15297 0.00000 0.00000 + 92 8PZ -0.03040 0.00000 0.00000 -0.09694 -0.15318 + 93 9PX 0.00000 -0.84849 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -0.84849 0.00000 0.00000 + 95 9PZ 0.80562 0.00000 0.00000 5.08887 0.77130 + 96 10PX 0.00000 -4.82432 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -4.82432 0.00000 0.00000 + 98 10PZ 4.66461 0.00000 0.00000 27.63476 25.35696 + 99 11PX 0.00000 -3.29786 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 -3.29786 0.00000 0.00000 + 101 11PZ 1.95570 0.00000 0.00000 -13.55604 -27.26951 + 102 12D 0 0.00284 0.00000 0.00000 -0.00473 0.00088 + 103 12D+1 0.00000 0.00070 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00070 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.01192 0.00000 0.00000 0.07172 0.10034 + 108 13D+1 0.00000 -0.08846 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 -0.08846 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -1.15376 0.00000 0.00000 -0.85153 -1.95387 + 113 14D+1 0.00000 -1.03047 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 -1.03047 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -1.48867 0.00000 0.00000 -0.53020 -6.16778 + 118 15D+1 0.00000 -2.88556 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 -2.88556 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00504 0.00000 0.00000 0.00223 0.00000 + 123 16F+1 0.00000 -0.00007 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.01714 0.00000 0.00000 0.20750 0.05015 + 130 17F+1 0.00000 -0.14488 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -0.14488 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.11523 0.00000 0.00000 1.28692 1.41893 + 137 18F+1 0.00000 -0.30666 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 -0.30666 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.00374 0.00000 0.00000 -0.00370 -0.00181 + 144 19G+1 0.00000 -0.00263 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 -0.00263 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00060 0.00000 0.00000 -0.11466 -0.14465 + 153 20G+1 0.00000 -0.03286 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 -0.03286 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00527 0.00000 0.00000 -0.01567 0.00206 + 162 2S 0.00798 0.00000 0.00000 0.16729 0.20700 + 163 3S 2.61510 0.00000 0.00000 7.19129 5.98514 + 164 4S 13.27878 0.00000 0.00000 37.90264 43.98240 + 165 5S 3.24887 0.00000 0.00000 -7.75828 -15.46367 + 166 6PX 0.00000 0.00295 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00295 0.00000 0.00000 + 168 6PZ 0.00102 0.00000 0.00000 -0.00646 0.00026 + 169 7PX 0.00000 0.01538 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.01538 0.00000 0.00000 + 171 7PZ 0.02208 0.00000 0.00000 0.13808 0.06464 + 172 8PX 0.00000 0.13969 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.13969 0.00000 0.00000 + 174 8PZ 0.67859 0.00000 0.00000 1.80136 0.12762 + 175 9PX 0.00000 -0.82119 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 -0.82119 0.00000 0.00000 + 177 9PZ 2.29229 0.00000 0.00000 10.50824 4.69490 + 178 10D 0 0.00069 0.00000 0.00000 -0.00291 0.00554 + 179 10D+1 0.00000 -0.00203 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 -0.00203 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.02317 0.00000 0.00000 0.05798 -0.07093 + 184 11D+1 0.00000 0.03735 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.03735 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.16970 0.00000 0.00000 0.35240 -0.81048 + 189 12D+1 0.00000 0.00754 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00754 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00276 0.00000 0.00000 -0.00293 -0.00576 + 194 13F+1 0.00000 0.00176 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00176 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.03900 0.00000 0.00000 0.02639 -0.05545 + 201 14F+1 0.00000 0.02257 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.02257 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00527 0.00000 0.00000 0.01567 -0.00206 + 208 2S 0.00798 0.00000 0.00000 -0.16729 -0.20700 + 209 3S 2.61510 0.00000 0.00000 -7.19129 -5.98514 + 210 4S 13.27878 0.00000 0.00000 -37.90264 -43.98240 + 211 5S 3.24887 0.00000 0.00000 7.75828 15.46367 + 212 6PX 0.00000 -0.00295 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 -0.00295 0.00000 0.00000 + 214 6PZ -0.00102 0.00000 0.00000 -0.00646 0.00026 + 215 7PX 0.00000 -0.01538 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -0.01538 0.00000 0.00000 + 217 7PZ -0.02208 0.00000 0.00000 0.13808 0.06464 + 218 8PX 0.00000 -0.13969 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 -0.13969 0.00000 0.00000 + 220 8PZ -0.67859 0.00000 0.00000 1.80136 0.12762 + 221 9PX 0.00000 0.82119 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.82119 0.00000 0.00000 + 223 9PZ -2.29229 0.00000 0.00000 10.50824 4.69490 + 224 10D 0 0.00069 0.00000 0.00000 0.00291 -0.00554 + 225 10D+1 0.00000 -0.00203 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.00203 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.02317 0.00000 0.00000 -0.05798 0.07093 + 230 11D+1 0.00000 0.03735 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.03735 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.16970 0.00000 0.00000 -0.35240 0.81048 + 235 12D+1 0.00000 0.00754 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00754 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00276 0.00000 0.00000 -0.00293 -0.00576 + 240 13F+1 0.00000 -0.00176 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 -0.00176 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.03900 0.00000 0.00000 0.02639 -0.05545 + 247 14F+1 0.00000 -0.02257 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 -0.02257 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (SGG)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V + Eigenvalues -- 0.22946 0.23499 0.23499 0.23578 0.23578 + 1 1 C 1S 0.00760 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.00649 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.12102 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.51663 0.00000 0.00000 0.00000 0.00000 + 5 5S -2.08520 0.00000 0.00000 0.00000 0.00000 + 6 6S -1.33980 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.01983 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 -0.01983 + 9 7PZ 0.04144 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.05454 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.05454 + 12 8PZ 0.05335 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 -0.60971 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.60971 + 15 9PZ -1.70313 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 -3.60922 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -3.60922 + 18 10PZ 3.32903 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.74042 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.74042 + 21 11PZ 3.77020 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00085 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00933 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00933 + 25 12D+2 0.00000 -0.00365 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 -0.00365 0.00000 0.00000 + 27 13D 0 -0.09752 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 -0.03287 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.03287 + 30 13D+2 0.00000 0.04020 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.04020 0.00000 0.00000 + 32 14D 0 -1.80897 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 -0.73515 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.73515 + 35 14D+2 0.00000 -0.00253 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 -0.00253 0.00000 0.00000 + 37 15D 0 -3.00436 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 -1.95654 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -1.95654 + 40 15D+2 0.00000 0.60390 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.60390 0.00000 0.00000 + 42 16F 0 -0.00462 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.00192 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00192 + 45 16F+2 0.00000 0.00254 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00254 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.05825 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -0.06694 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.06694 + 52 17F+2 0.00000 -0.01203 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 -0.01203 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.32179 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.33640 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.33640 + 59 18F+2 0.00000 0.11333 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.11333 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.01250 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00102 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00102 + 66 19G+2 0.00000 -0.00406 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 -0.00406 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00603 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -0.07231 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.07231 + 75 20G+2 0.00000 0.00997 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00997 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00760 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.00649 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.12102 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.51663 0.00000 0.00000 0.00000 0.00000 + 85 5S -2.08520 0.00000 0.00000 0.00000 0.00000 + 86 6S -1.33980 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.01983 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 -0.01983 + 89 7PZ -0.04144 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.05454 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.05454 + 92 8PZ -0.05335 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -0.60971 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -0.60971 + 95 9PZ 1.70313 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -3.60922 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -3.60922 + 98 10PZ -3.32903 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -0.74042 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -0.74042 + 101 11PZ -3.77020 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00085 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 -0.00933 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00933 + 105 12D+2 0.00000 -0.00365 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 -0.00365 0.00000 0.00000 + 107 13D 0 -0.09752 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.03287 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.03287 + 110 13D+2 0.00000 0.04020 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.04020 0.00000 0.00000 + 112 14D 0 -1.80897 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.73515 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.73515 + 115 14D+2 0.00000 -0.00253 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 -0.00253 0.00000 0.00000 + 117 15D 0 -3.00436 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 1.95654 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 1.95654 + 120 15D+2 0.00000 0.60390 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.60390 0.00000 0.00000 + 122 16F 0 0.00462 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.00192 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00192 + 125 16F+2 0.00000 -0.00254 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 -0.00254 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.05825 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.06694 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -0.06694 + 132 17F+2 0.00000 0.01203 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.01203 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.32179 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 -0.33640 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.33640 + 139 18F+2 0.00000 -0.11333 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 -0.11333 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.01250 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 -0.00102 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 -0.00102 + 146 19G+2 0.00000 -0.00406 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 -0.00406 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00603 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.07231 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.07231 + 155 20G+2 0.00000 0.00997 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00997 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.01759 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.01572 0.00000 0.00000 0.00000 0.00000 + 163 3S 3.27206 0.00000 0.00000 0.00000 0.00000 + 164 4S 3.75592 0.00000 0.00000 0.00000 0.00000 + 165 5S -0.46742 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00525 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00525 + 168 6PZ -0.00190 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 -0.00951 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 -0.00951 + 171 7PZ 0.08290 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 1.04278 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 1.04278 + 174 8PZ 1.44399 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 4.57120 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 4.57120 + 177 9PZ 1.06908 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00072 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 -0.00595 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00595 + 181 10D+2 0.00000 -0.00121 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 -0.00121 0.00000 0.00000 + 183 11D 0 0.07492 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.08908 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.08908 + 186 11D+2 0.00000 0.00851 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00851 0.00000 0.00000 + 188 12D 0 0.24255 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.75085 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.75085 + 191 12D+2 0.00000 -0.15384 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 -0.15384 0.00000 0.00000 + 193 13F 0 0.00574 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00513 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00513 + 196 13F+2 0.00000 0.00211 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00211 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.01357 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.06038 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.06038 + 203 14F+2 0.00000 -0.02076 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 -0.02076 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.01759 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.01572 0.00000 0.00000 0.00000 0.00000 + 209 3S 3.27206 0.00000 0.00000 0.00000 0.00000 + 210 4S 3.75592 0.00000 0.00000 0.00000 0.00000 + 211 5S -0.46742 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00525 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00525 + 214 6PZ 0.00190 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00951 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -0.00951 + 217 7PZ -0.08290 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 1.04278 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 1.04278 + 220 8PZ -1.44399 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 4.57120 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 4.57120 + 223 9PZ -1.06908 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00072 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00595 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00595 + 227 10D+2 0.00000 -0.00121 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 -0.00121 0.00000 0.00000 + 229 11D 0 0.07492 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 -0.08908 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 -0.08908 + 232 11D+2 0.00000 0.00851 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00851 0.00000 0.00000 + 234 12D 0 0.24255 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 -0.75085 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 -0.75085 + 237 12D+2 0.00000 -0.15384 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 -0.15384 0.00000 0.00000 + 239 13F 0 -0.00574 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00513 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00513 + 242 13F+2 0.00000 -0.00211 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 -0.00211 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.01357 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.06038 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.06038 + 249 14F+2 0.00000 0.02076 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.02076 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.29567 0.29567 0.31014 0.32176 0.32176 + 1 1 C 1S 0.00000 0.00000 0.00998 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.00685 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.09369 0.00000 0.00000 + 4 4S 0.00000 0.00000 3.03414 0.00000 0.00000 + 5 5S 0.00000 0.00000 22.13278 0.00000 0.00000 + 6 6S 0.00000 0.00000 -7.34495 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.06293 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.06293 + 9 7PZ 0.00000 0.00000 0.00164 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.05388 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.05388 + 12 8PZ 0.00000 0.00000 -0.07333 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 1.92000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 1.92000 + 15 9PZ 0.00000 0.00000 2.46710 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 7.09285 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 7.09285 + 18 10PZ 0.00000 0.00000 9.99804 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 3.06068 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 3.06068 + 21 11PZ 0.00000 0.00000 -2.01512 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.01021 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00438 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00438 + 25 12D+2 0.00000 -0.00019 0.00000 0.00000 0.00000 + 26 12D-2 -0.00019 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.19057 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.02093 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.02093 + 30 13D+2 0.00000 0.01271 0.00000 0.00000 0.00000 + 31 13D-2 0.01271 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.80334 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.06030 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.06030 + 35 14D+2 0.00000 0.84510 0.00000 0.00000 0.00000 + 36 14D-2 0.84510 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -5.91686 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 -0.25987 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.25987 + 40 15D+2 0.00000 2.16542 0.00000 0.00000 0.00000 + 41 15D-2 2.16542 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00902 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.00325 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00325 + 45 16F+2 0.00000 0.00186 0.00000 0.00000 0.00000 + 46 16F-2 0.00186 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.19892 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.28445 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.28445 + 52 17F+2 0.00000 -0.06700 0.00000 0.00000 0.00000 + 53 17F-2 -0.06700 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.48569 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.50745 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.50745 + 59 18F+2 0.00000 -1.13453 0.00000 0.00000 0.00000 + 60 18F-2 -1.13453 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00465 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.01228 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.01228 + 66 19G+2 0.00000 -0.00966 0.00000 0.00000 0.00000 + 67 19G-2 -0.00966 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.00034 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.03130 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.03130 + 75 20G+2 0.00000 0.10388 0.00000 0.00000 0.00000 + 76 20G-2 0.10388 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00998 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00685 0.00000 0.00000 + 83 3S 0.00000 0.00000 -0.09369 0.00000 0.00000 + 84 4S 0.00000 0.00000 3.03414 0.00000 0.00000 + 85 5S 0.00000 0.00000 22.13278 0.00000 0.00000 + 86 6S 0.00000 0.00000 -7.34495 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.06293 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 -0.06293 + 89 7PZ 0.00000 0.00000 -0.00164 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.05388 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.05388 + 92 8PZ 0.00000 0.00000 0.07333 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -1.92000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -1.92000 + 95 9PZ 0.00000 0.00000 -2.46710 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -7.09285 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -7.09285 + 98 10PZ 0.00000 0.00000 -9.99804 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -3.06068 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -3.06068 + 101 11PZ 0.00000 0.00000 2.01512 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.01021 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00438 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00438 + 105 12D+2 0.00000 0.00019 0.00000 0.00000 0.00000 + 106 12D-2 0.00019 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.19057 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.02093 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.02093 + 110 13D+2 0.00000 -0.01271 0.00000 0.00000 0.00000 + 111 13D-2 -0.01271 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.80334 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.06030 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.06030 + 115 14D+2 0.00000 -0.84510 0.00000 0.00000 0.00000 + 116 14D-2 -0.84510 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -5.91686 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -0.25987 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 -0.25987 + 120 15D+2 0.00000 -2.16542 0.00000 0.00000 0.00000 + 121 15D-2 -2.16542 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.00902 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00325 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00325 + 125 16F+2 0.00000 0.00186 0.00000 0.00000 0.00000 + 126 16F-2 0.00186 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.19892 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.28445 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -0.28445 + 132 17F+2 0.00000 -0.06700 0.00000 0.00000 0.00000 + 133 17F-2 -0.06700 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 -0.48569 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 -0.50745 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.50745 + 139 18F+2 0.00000 -1.13453 0.00000 0.00000 0.00000 + 140 18F-2 -1.13453 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00465 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.01228 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.01228 + 146 19G+2 0.00000 0.00966 0.00000 0.00000 0.00000 + 147 19G-2 0.00966 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.00034 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.03130 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.03130 + 155 20G+2 0.00000 -0.10388 0.00000 0.00000 0.00000 + 156 20G-2 -0.10388 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00320 0.00000 0.00000 + 162 2S 0.00000 0.00000 -0.03178 0.00000 0.00000 + 163 3S 0.00000 0.00000 -5.59145 0.00000 0.00000 + 164 4S 0.00000 0.00000 -8.27609 0.00000 0.00000 + 165 5S 0.00000 0.00000 1.47593 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 -0.00553 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 -0.00553 + 168 6PZ 0.00000 0.00000 0.01814 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.03891 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.03891 + 171 7PZ 0.00000 0.00000 -0.19975 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 1.15184 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 1.15184 + 174 8PZ 0.00000 0.00000 -1.89588 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 4.06178 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 4.06178 + 177 9PZ 0.00000 0.00000 -8.50843 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00195 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 -0.00981 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00981 + 181 10D+2 0.00000 0.00069 0.00000 0.00000 0.00000 + 182 10D-2 0.00069 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 -0.15340 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.17604 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.17604 + 186 11D+2 0.00000 0.01105 0.00000 0.00000 0.00000 + 187 11D-2 0.01105 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.68774 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.83651 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.83651 + 191 12D+2 0.00000 -0.41913 0.00000 0.00000 0.00000 + 192 12D-2 -0.41913 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 -0.00546 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.01203 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.01203 + 196 13F+2 0.00000 0.00496 0.00000 0.00000 0.00000 + 197 13F-2 0.00496 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 -0.06539 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.11157 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.11157 + 203 14F+2 0.00000 -0.04336 0.00000 0.00000 0.00000 + 204 14F-2 -0.04336 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00320 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.03178 0.00000 0.00000 + 209 3S 0.00000 0.00000 -5.59145 0.00000 0.00000 + 210 4S 0.00000 0.00000 -8.27609 0.00000 0.00000 + 211 5S 0.00000 0.00000 1.47593 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00553 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00553 + 214 6PZ 0.00000 0.00000 -0.01814 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.03891 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -0.03891 + 217 7PZ 0.00000 0.00000 0.19975 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -1.15184 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 -1.15184 + 220 8PZ 0.00000 0.00000 1.89588 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -4.06178 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -4.06178 + 223 9PZ 0.00000 0.00000 8.50843 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00195 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 -0.00981 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00981 + 227 10D+2 0.00000 -0.00069 0.00000 0.00000 0.00000 + 228 10D-2 -0.00069 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.15340 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.17604 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.17604 + 232 11D+2 0.00000 -0.01105 0.00000 0.00000 0.00000 + 233 11D-2 -0.01105 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -0.68774 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.83651 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.83651 + 237 12D+2 0.00000 0.41913 0.00000 0.00000 0.00000 + 238 12D-2 0.41913 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00546 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 -0.01203 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 -0.01203 + 242 13F+2 0.00000 0.00496 0.00000 0.00000 0.00000 + 243 13F-2 0.00496 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.06539 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 -0.11157 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 -0.11157 + 249 14F+2 0.00000 -0.04336 0.00000 0.00000 0.00000 + 250 14F-2 -0.04336 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.32313 0.32313 0.33859 0.33859 0.34733 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03832 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.06642 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.57179 + 4 4S 0.00000 0.00000 0.00000 0.00000 -6.26704 + 5 5S 0.00000 0.00000 0.00000 0.00000 -51.83311 + 6 6S 0.00000 0.00000 0.00000 0.00000 47.84161 + 7 7PX 0.03938 0.00000 0.04615 0.00000 0.00000 + 8 7PY 0.00000 0.03938 0.00000 0.04615 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00311 + 10 8PX 0.05709 0.00000 0.08514 0.00000 0.00000 + 11 8PY 0.00000 0.05709 0.00000 0.08514 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08149 + 13 9PX 1.05297 0.00000 1.66944 0.00000 0.00000 + 14 9PY 0.00000 1.05297 0.00000 1.66944 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 8.19781 + 16 10PX 2.41992 0.00000 10.32327 0.00000 0.00000 + 17 10PY 0.00000 2.41992 0.00000 10.32327 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 73.18074 + 19 11PX 0.54397 0.00000 2.24753 0.00000 0.00000 + 20 11PY 0.00000 0.54397 0.00000 2.24753 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -10.59875 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00782 + 23 12D+1 -0.00396 0.00000 0.02396 0.00000 0.00000 + 24 12D-1 0.00000 -0.00396 0.00000 0.02396 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.41865 + 28 13D+1 0.03891 0.00000 -0.23850 0.00000 0.00000 + 29 13D-1 0.00000 0.03891 0.00000 -0.23850 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.03374 + 33 14D+1 0.01859 0.00000 -3.55754 0.00000 0.00000 + 34 14D-1 0.00000 0.01859 0.00000 -3.55754 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -2.86767 + 38 15D+1 3.83909 0.00000 -9.26182 0.00000 0.00000 + 39 15D-1 0.00000 3.83909 0.00000 -9.26182 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00300 + 43 16F+1 -0.00061 0.00000 0.00167 0.00000 0.00000 + 44 16F-1 0.00000 -0.00061 0.00000 0.00167 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.33610 + 50 17F+1 0.05162 0.00000 0.15476 0.00000 0.00000 + 51 17F-1 0.00000 0.05162 0.00000 0.15476 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 1.43543 + 57 18F+1 -1.20518 0.00000 0.47989 0.00000 0.00000 + 58 18F-1 0.00000 -1.20518 0.00000 0.47989 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.01165 + 64 19G+1 0.00286 0.00000 -0.02506 0.00000 0.00000 + 65 19G-1 0.00000 0.00286 0.00000 -0.02506 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.13967 + 73 20G+1 -0.01981 0.00000 -0.15384 0.00000 0.00000 + 74 20G-1 0.00000 -0.01981 0.00000 -0.15384 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.03832 + 82 2S 0.00000 0.00000 0.00000 0.00000 -0.06642 + 83 3S 0.00000 0.00000 0.00000 0.00000 -0.57179 + 84 4S 0.00000 0.00000 0.00000 0.00000 6.26704 + 85 5S 0.00000 0.00000 0.00000 0.00000 51.83311 + 86 6S 0.00000 0.00000 0.00000 0.00000 -47.84161 + 87 7PX 0.03938 0.00000 -0.04615 0.00000 0.00000 + 88 7PY 0.00000 0.03938 0.00000 -0.04615 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00311 + 90 8PX 0.05709 0.00000 -0.08514 0.00000 0.00000 + 91 8PY 0.00000 0.05709 0.00000 -0.08514 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08149 + 93 9PX 1.05297 0.00000 -1.66944 0.00000 0.00000 + 94 9PY 0.00000 1.05297 0.00000 -1.66944 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 8.19781 + 96 10PX 2.41992 0.00000 -10.32327 0.00000 0.00000 + 97 10PY 0.00000 2.41992 0.00000 -10.32327 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 73.18074 + 99 11PX 0.54397 0.00000 -2.24753 0.00000 0.00000 + 100 11PY 0.00000 0.54397 0.00000 -2.24753 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -10.59875 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00782 + 103 12D+1 0.00396 0.00000 0.02396 0.00000 0.00000 + 104 12D-1 0.00000 0.00396 0.00000 0.02396 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.41865 + 108 13D+1 -0.03891 0.00000 -0.23850 0.00000 0.00000 + 109 13D-1 0.00000 -0.03891 0.00000 -0.23850 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 1.03374 + 113 14D+1 -0.01859 0.00000 -3.55754 0.00000 0.00000 + 114 14D-1 0.00000 -0.01859 0.00000 -3.55754 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 2.86767 + 118 15D+1 -3.83909 0.00000 -9.26182 0.00000 0.00000 + 119 15D-1 0.00000 -3.83909 0.00000 -9.26182 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00300 + 123 16F+1 -0.00061 0.00000 -0.00167 0.00000 0.00000 + 124 16F-1 0.00000 -0.00061 0.00000 -0.00167 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.33610 + 130 17F+1 0.05162 0.00000 -0.15476 0.00000 0.00000 + 131 17F-1 0.00000 0.05162 0.00000 -0.15476 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 1.43543 + 137 18F+1 -1.20518 0.00000 -0.47989 0.00000 0.00000 + 138 18F-1 0.00000 -1.20518 0.00000 -0.47989 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.01165 + 144 19G+1 -0.00286 0.00000 -0.02506 0.00000 0.00000 + 145 19G-1 0.00000 -0.00286 0.00000 -0.02506 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 -0.13967 + 153 20G+1 0.01981 0.00000 -0.15384 0.00000 0.00000 + 154 20G-1 0.00000 0.01981 0.00000 -0.15384 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.02306 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.34558 + 163 3S 0.00000 0.00000 0.00000 0.00000 6.42438 + 164 4S 0.00000 0.00000 0.00000 0.00000 76.30404 + 165 5S 0.00000 0.00000 0.00000 0.00000 -4.99147 + 166 6PX 0.00969 0.00000 0.00252 0.00000 0.00000 + 167 6PY 0.00000 0.00969 0.00000 0.00252 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01082 + 169 7PX -0.04739 0.00000 -0.04728 0.00000 0.00000 + 170 7PY 0.00000 -0.04739 0.00000 -0.04728 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.08802 + 172 8PX 0.57145 0.00000 -1.07127 0.00000 0.00000 + 173 8PY 0.00000 0.57145 0.00000 -1.07127 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 1.23067 + 175 9PX -3.40582 0.00000 -8.16775 0.00000 0.00000 + 176 9PY 0.00000 -3.40582 0.00000 -8.16775 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 20.02051 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00567 + 179 10D+1 0.00159 0.00000 0.00171 0.00000 0.00000 + 180 10D-1 0.00000 0.00159 0.00000 0.00171 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 -0.01961 + 184 11D+1 -0.02771 0.00000 -0.10286 0.00000 0.00000 + 185 11D-1 0.00000 -0.02771 0.00000 -0.10286 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.16971 + 189 12D+1 -0.52895 0.00000 -1.01568 0.00000 0.00000 + 190 12D-1 0.00000 -0.52895 0.00000 -1.01568 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 -0.01036 + 194 13F+1 0.00338 0.00000 -0.01057 0.00000 0.00000 + 195 13F-1 0.00000 0.00338 0.00000 -0.01057 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00805 + 201 14F+1 -0.16611 0.00000 -0.06095 0.00000 0.00000 + 202 14F-1 0.00000 -0.16611 0.00000 -0.06095 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.02306 + 208 2S 0.00000 0.00000 0.00000 0.00000 -0.34558 + 209 3S 0.00000 0.00000 0.00000 0.00000 -6.42438 + 210 4S 0.00000 0.00000 0.00000 0.00000 -76.30404 + 211 5S 0.00000 0.00000 0.00000 0.00000 4.99147 + 212 6PX 0.00969 0.00000 -0.00252 0.00000 0.00000 + 213 6PY 0.00000 0.00969 0.00000 -0.00252 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01082 + 215 7PX -0.04739 0.00000 0.04728 0.00000 0.00000 + 216 7PY 0.00000 -0.04739 0.00000 0.04728 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.08802 + 218 8PX 0.57145 0.00000 1.07127 0.00000 0.00000 + 219 8PY 0.00000 0.57145 0.00000 1.07127 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 1.23067 + 221 9PX -3.40582 0.00000 8.16775 0.00000 0.00000 + 222 9PY 0.00000 -3.40582 0.00000 8.16775 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 20.02051 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00567 + 225 10D+1 -0.00159 0.00000 0.00171 0.00000 0.00000 + 226 10D-1 0.00000 -0.00159 0.00000 0.00171 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.01961 + 230 11D+1 0.02771 0.00000 -0.10286 0.00000 0.00000 + 231 11D-1 0.00000 0.02771 0.00000 -0.10286 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 -0.16971 + 235 12D+1 0.52895 0.00000 -1.01568 0.00000 0.00000 + 236 12D-1 0.00000 0.52895 0.00000 -1.01568 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 -0.01036 + 240 13F+1 0.00338 0.00000 0.01057 0.00000 0.00000 + 241 13F-1 0.00000 0.00338 0.00000 0.01057 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00805 + 247 14F+1 -0.16611 0.00000 0.06095 0.00000 0.00000 + 248 14F-1 0.00000 -0.16611 0.00000 0.06095 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (SGG)--V (SGU)--V (SGG)--V (SGU)--V (PIU)--V + Eigenvalues -- 0.34849 0.44620 0.48638 0.48957 0.54689 + 1 1 C 1S 0.02682 -0.02700 -0.00420 0.02566 0.00000 + 2 2S -0.03911 0.04751 0.01926 -0.05419 0.00000 + 3 3S 0.16042 -0.02152 0.23152 0.90095 0.00000 + 4 4S 1.37065 -0.64209 0.71905 -12.69936 0.00000 + 5 5S -31.51889 76.18508 10.36555-112.81272 0.00000 + 6 6S -9.00419 145.72866 -0.83059 69.65975 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.04481 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ -0.03780 0.03062 -0.05120 0.01712 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.03157 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.05551 -0.18062 -0.19637 -0.10774 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.15713 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -3.15433 1.96037 -2.58746 6.11232 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 6.86582 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ -13.95104 7.86387 14.59580 124.34382 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.46012 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ -1.33969 -28.06651 3.19764 -13.11580 0.00000 + 22 12D 0 0.00578 -0.01074 0.02013 0.03553 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00074 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.11096 0.15496 -0.07647 -0.81400 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.09804 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -3.43744 5.76149 -2.32058 -2.66364 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 1.27053 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -1.21619 12.88003 -4.81805 -1.35246 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 3.90704 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.01613 0.00040 -0.00713 0.00599 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00366 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.03256 0.09918 -0.07542 0.29664 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.12455 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.37335 2.96611 0.97410 1.29922 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 1.09895 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.01002 0.02231 -0.01807 -0.03710 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00074 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00790 0.27865 -0.00284 0.17496 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.10515 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.02682 0.02700 -0.00420 -0.02566 0.00000 + 82 2S -0.03911 -0.04751 0.01926 0.05419 0.00000 + 83 3S 0.16042 0.02152 0.23152 -0.90095 0.00000 + 84 4S 1.37065 0.64209 0.71905 12.69936 0.00000 + 85 5S -31.51889 -76.18508 10.36555 112.81272 0.00000 + 86 6S -9.00419-145.72866 -0.83059 -69.65975 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 -0.04481 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.03780 0.03062 0.05120 0.01712 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 -0.03157 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.05551 -0.18062 0.19637 -0.10774 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.15713 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 3.15433 1.96037 2.58746 6.11232 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 6.86582 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 13.95104 7.86387 -14.59580 124.34382 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.46012 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 1.33969 -28.06651 -3.19764 -13.11580 0.00000 + 102 12D 0 0.00578 0.01074 0.02013 -0.03553 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00074 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.11096 -0.15496 -0.07647 0.81400 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 -0.09804 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -3.43744 -5.76149 -2.32058 2.66364 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 -1.27053 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -1.21619 -12.88003 -4.81805 1.35246 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -3.90704 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.01613 0.00040 0.00713 0.00599 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00366 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.03256 0.09918 0.07542 0.29664 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.12455 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.37335 2.96611 -0.97410 1.29922 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 1.09895 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.01002 -0.02231 -0.01807 0.03710 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00074 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00790 -0.27865 -0.00284 -0.17496 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 -0.10515 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00826 -0.01177 0.02061 -0.03209 0.00000 + 162 2S -0.02033 0.34291 0.15580 0.21072 0.00000 + 163 3S 8.58334 16.20309 3.37519 0.29357 0.00000 + 164 4S 32.03151 49.67074 -7.53163 116.24546 0.00000 + 165 5S 2.57570 -13.76958 -0.67766 -5.81875 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 -0.01110 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.01293 -0.01301 -0.00523 0.00475 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.07436 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.10489 0.23332 0.07733 -0.07643 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 -1.98146 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 2.33789 2.25343 2.04441 -1.92545 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -6.39114 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 7.29021 2.72564 -2.31890 23.90309 0.00000 + 178 10D 0 -0.00028 0.00790 0.00059 -0.00121 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00756 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.10750 0.03298 0.11697 -0.29145 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 -0.13567 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.20649 -0.71471 0.71349 -1.57635 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -1.12193 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00838 -0.00177 0.00937 -0.02350 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01178 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.07617 -0.02511 0.00580 -0.15341 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01859 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00826 0.01177 0.02061 0.03209 0.00000 + 208 2S -0.02033 -0.34291 0.15580 -0.21072 0.00000 + 209 3S 8.58334 -16.20309 3.37519 -0.29357 0.00000 + 210 4S 32.03151 -49.67074 -7.53163-116.24546 0.00000 + 211 5S 2.57570 13.76958 -0.67766 5.81875 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 -0.01110 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.01293 -0.01301 0.00523 0.00475 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.07436 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.10489 0.23332 -0.07733 -0.07643 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 -1.98146 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -2.33789 2.25343 -2.04441 -1.92545 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 -6.39114 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ -7.29021 2.72564 2.31890 23.90309 0.00000 + 224 10D 0 -0.00028 -0.00790 0.00059 0.00121 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00756 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.10750 -0.03298 0.11697 0.29145 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.13567 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.20649 0.71471 0.71349 1.57635 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 1.12193 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00838 -0.00177 -0.00937 -0.02350 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01178 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.07617 -0.02511 -0.00580 -0.15341 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01859 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + (PIU)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V + Eigenvalues -- 0.54689 0.64871 0.64871 0.65431 0.65431 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.08403 0.00000 + 8 7PY -0.04481 0.00000 0.00000 0.00000 -0.08403 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.28761 0.00000 + 11 8PY -0.03157 0.00000 0.00000 0.00000 -0.28761 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 4.10830 0.00000 + 14 9PY 0.15713 0.00000 0.00000 0.00000 4.10830 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 16.40135 0.00000 + 17 10PY 6.86582 0.00000 0.00000 0.00000 16.40135 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 2.97947 0.00000 + 20 11PY 0.46012 0.00000 0.00000 0.00000 2.97947 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.01308 0.00000 + 24 12D-1 -0.00074 0.00000 0.00000 0.00000 0.01308 + 25 12D+2 0.00000 0.00874 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00874 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 -0.19534 0.00000 + 29 13D-1 0.09804 0.00000 0.00000 0.00000 -0.19534 + 30 13D+2 0.00000 0.04785 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.04785 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 -2.77586 0.00000 + 34 14D-1 1.27053 0.00000 0.00000 0.00000 -2.77586 + 35 14D+2 0.00000 -0.88479 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 -0.88479 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 -5.39634 0.00000 + 39 15D-1 3.90704 0.00000 0.00000 0.00000 -5.39634 + 40 15D+2 0.00000 -0.51014 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 -0.51014 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.00276 0.00000 + 44 16F-1 -0.00366 0.00000 0.00000 0.00000 -0.00276 + 45 16F+2 0.00000 0.00691 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00691 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.66129 0.00000 + 51 17F-1 0.12455 0.00000 0.00000 0.00000 0.66129 + 52 17F+2 0.00000 -0.15459 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 -0.15459 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 1.25356 0.00000 + 58 18F-1 1.09895 0.00000 0.00000 0.00000 1.25356 + 59 18F+2 0.00000 -0.85254 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 -0.85254 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00197 0.00000 + 65 19G-1 -0.00074 0.00000 0.00000 0.00000 0.00197 + 66 19G+2 0.00000 0.02429 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.02429 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -0.06802 0.00000 + 74 20G-1 0.10515 0.00000 0.00000 0.00000 -0.06802 + 75 20G+2 0.00000 -0.23163 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 -0.23163 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.08403 0.00000 + 88 7PY -0.04481 0.00000 0.00000 0.00000 0.08403 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.28761 0.00000 + 91 8PY -0.03157 0.00000 0.00000 0.00000 0.28761 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -4.10830 0.00000 + 94 9PY 0.15713 0.00000 0.00000 0.00000 -4.10830 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -16.40135 0.00000 + 97 10PY 6.86582 0.00000 0.00000 0.00000 -16.40135 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -2.97947 0.00000 + 100 11PY 0.46012 0.00000 0.00000 0.00000 -2.97947 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.01308 0.00000 + 104 12D-1 0.00074 0.00000 0.00000 0.00000 0.01308 + 105 12D+2 0.00000 0.00874 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00874 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.19534 0.00000 + 109 13D-1 -0.09804 0.00000 0.00000 0.00000 -0.19534 + 110 13D+2 0.00000 0.04785 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.04785 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -2.77586 0.00000 + 114 14D-1 -1.27053 0.00000 0.00000 0.00000 -2.77586 + 115 14D+2 0.00000 -0.88479 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 -0.88479 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -5.39634 0.00000 + 119 15D-1 -3.90704 0.00000 0.00000 0.00000 -5.39634 + 120 15D+2 0.00000 -0.51014 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 -0.51014 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00276 0.00000 + 124 16F-1 -0.00366 0.00000 0.00000 0.00000 0.00276 + 125 16F+2 0.00000 -0.00691 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 -0.00691 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.66129 0.00000 + 131 17F-1 0.12455 0.00000 0.00000 0.00000 -0.66129 + 132 17F+2 0.00000 0.15459 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.15459 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 -1.25356 0.00000 + 138 18F-1 1.09895 0.00000 0.00000 0.00000 -1.25356 + 139 18F+2 0.00000 0.85254 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.85254 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00197 0.00000 + 145 19G-1 0.00074 0.00000 0.00000 0.00000 0.00197 + 146 19G+2 0.00000 0.02429 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.02429 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 -0.06802 0.00000 + 154 20G-1 -0.10515 0.00000 0.00000 0.00000 -0.06802 + 155 20G+2 0.00000 -0.23163 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 -0.23163 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 -0.00403 0.00000 + 167 6PY -0.01110 0.00000 0.00000 0.00000 -0.00403 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.04069 0.00000 + 170 7PY 0.07436 0.00000 0.00000 0.00000 0.04069 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 1.29073 0.00000 + 173 8PY -1.98146 0.00000 0.00000 0.00000 1.29073 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 -0.24351 0.00000 + 176 9PY -6.39114 0.00000 0.00000 0.00000 -0.24351 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 -0.01318 0.00000 + 180 10D-1 0.00756 0.00000 0.00000 0.00000 -0.01318 + 181 10D+2 0.00000 -0.00499 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 -0.00499 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.24789 0.00000 + 185 11D-1 -0.13567 0.00000 0.00000 0.00000 0.24789 + 186 11D+2 0.00000 0.10029 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.10029 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.88557 0.00000 + 190 12D-1 -1.12193 0.00000 0.00000 0.00000 0.88557 + 191 12D+2 0.00000 1.90643 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 1.90643 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.01382 0.00000 + 195 13F-1 -0.01178 0.00000 0.00000 0.00000 0.01382 + 196 13F+2 0.00000 -0.00377 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 -0.00377 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.16931 0.00000 + 202 14F-1 -0.01859 0.00000 0.00000 0.00000 0.16931 + 203 14F+2 0.00000 0.37598 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.37598 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00403 0.00000 + 213 6PY -0.01110 0.00000 0.00000 0.00000 0.00403 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.04069 0.00000 + 216 7PY 0.07436 0.00000 0.00000 0.00000 -0.04069 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -1.29073 0.00000 + 219 8PY -1.98146 0.00000 0.00000 0.00000 -1.29073 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.24351 0.00000 + 222 9PY -6.39114 0.00000 0.00000 0.00000 0.24351 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 -0.01318 0.00000 + 226 10D-1 -0.00756 0.00000 0.00000 0.00000 -0.01318 + 227 10D+2 0.00000 -0.00499 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 -0.00499 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.24789 0.00000 + 231 11D-1 0.13567 0.00000 0.00000 0.00000 0.24789 + 232 11D+2 0.00000 0.10029 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.10029 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.88557 0.00000 + 236 12D-1 1.12193 0.00000 0.00000 0.00000 0.88557 + 237 12D+2 0.00000 1.90643 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 1.90643 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 -0.01382 0.00000 + 241 13F-1 -0.01178 0.00000 0.00000 0.00000 -0.01382 + 242 13F+2 0.00000 0.00377 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00377 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 -0.16931 0.00000 + 248 14F-1 -0.01859 0.00000 0.00000 0.00000 -0.16931 + 249 14F+2 0.00000 -0.37598 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 -0.37598 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + (PIU)--V (PIU)--V (SGU)--V (SGG)--V (SGG)--V + Eigenvalues -- 0.69873 0.69873 0.72621 0.72669 0.73556 + 1 1 C 1S 0.00000 0.00000 0.04143 0.03793 -0.00717 + 2 2S 0.00000 0.00000 -0.06420 -0.09519 0.03287 + 3 3S 0.00000 0.00000 0.00023 -0.64797 -0.15499 + 4 4S 0.00000 0.00000 -2.18013 -6.42106 8.04021 + 5 5S 0.00000 0.00000 26.73385 54.42797 26.68776 + 6 6S 0.00000 0.00000 48.02049 9.69100 -4.01499 + 7 7PX -0.05576 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.05576 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00057 -0.04350 -0.00724 + 10 8PX -0.02960 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.02960 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.13955 -0.17127 -0.18238 + 13 9PX -2.13088 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -2.13088 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 14.20326 6.37534 4.87193 + 16 10PX 2.48911 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 2.48911 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 27.18889 22.97514 15.77135 + 19 11PX 0.03797 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.03797 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -9.17576 1.10700 -1.12247 + 22 12D 0 0.00000 0.00000 0.00735 -0.01877 -0.01944 + 23 12D+1 0.00880 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00880 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.07942 0.18743 0.42531 + 28 13D+1 -0.02120 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -0.02120 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 2.78294 8.63332 0.96545 + 33 14D+1 -1.34890 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 -1.34890 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 2.97108 2.97547 -4.64086 + 38 15D+1 3.07784 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 3.07784 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00448 0.02781 0.01346 + 43 16F+1 -0.02067 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.02067 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.54051 0.13775 0.44837 + 50 17F+1 -0.00315 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 -0.00315 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 3.42245 0.54121 1.00827 + 57 18F+1 -0.22289 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -0.22289 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.02237 0.02428 0.01109 + 64 19G+1 0.00547 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00547 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.22568 0.09518 -0.00312 + 73 20G+1 -0.18219 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 -0.18219 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.04143 0.03793 -0.00717 + 82 2S 0.00000 0.00000 0.06420 -0.09519 0.03287 + 83 3S 0.00000 0.00000 -0.00023 -0.64797 -0.15499 + 84 4S 0.00000 0.00000 2.18013 -6.42106 8.04021 + 85 5S 0.00000 0.00000 -26.73385 54.42797 26.68776 + 86 6S 0.00000 0.00000 -48.02049 9.69100 -4.01499 + 87 7PX -0.05576 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.05576 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00057 0.04350 0.00724 + 90 8PX -0.02960 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -0.02960 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -0.13955 0.17127 0.18238 + 93 9PX -2.13088 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 -2.13088 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 14.20326 -6.37534 -4.87193 + 96 10PX 2.48911 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 2.48911 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 27.18889 -22.97514 -15.77135 + 99 11PX 0.03797 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.03797 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -9.17576 -1.10700 1.12247 + 102 12D 0 0.00000 0.00000 -0.00735 -0.01877 -0.01944 + 103 12D+1 -0.00880 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 -0.00880 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.07942 0.18743 0.42531 + 108 13D+1 0.02120 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.02120 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -2.78294 8.63332 0.96545 + 113 14D+1 1.34890 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 1.34890 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -2.97108 2.97547 -4.64086 + 118 15D+1 -3.07784 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 -3.07784 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00448 -0.02781 -0.01346 + 123 16F+1 -0.02067 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.02067 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.54051 -0.13775 -0.44837 + 130 17F+1 -0.00315 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -0.00315 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 3.42245 -0.54121 -1.00827 + 137 18F+1 -0.22289 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -0.22289 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.02237 0.02428 0.01109 + 144 19G+1 -0.00547 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.00547 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.22568 0.09518 -0.00312 + 153 20G+1 0.18219 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.18219 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.03493 0.02165 -0.01182 + 162 2S 0.00000 0.00000 0.32676 -0.14675 -0.14748 + 163 3S 0.00000 0.00000 20.97116 -19.27059 -10.94144 + 164 4S 0.00000 0.00000 46.89009 -46.81490 -15.67285 + 165 5S 0.00000 0.00000 -4.00758 -2.09346 0.68059 + 166 6PX -0.01166 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 -0.01166 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 -0.02780 0.01727 0.04244 + 169 7PX 0.04675 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.04675 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.40823 -0.32872 -0.43151 + 172 8PX 1.17324 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 1.17324 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 6.36131 -4.59992 -3.62183 + 175 9PX -1.85721 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 -1.85721 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 10.46608 -8.11743 -8.39622 + 178 10D 0 0.00000 0.00000 -0.00972 -0.00860 0.00186 + 179 10D+1 -0.00963 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.00963 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.30675 -0.15958 -0.32426 + 184 11D+1 0.12752 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.12752 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 2.19194 1.21437 -1.75203 + 189 12D+1 1.33394 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 1.33394 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00028 -0.01394 -0.01024 + 194 13F+1 -0.00101 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 -0.00101 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.15500 0.22239 -0.16670 + 201 14F+1 0.15633 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.15633 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.03493 0.02165 -0.01182 + 208 2S 0.00000 0.00000 -0.32676 -0.14675 -0.14748 + 209 3S 0.00000 0.00000 -20.97116 -19.27059 -10.94144 + 210 4S 0.00000 0.00000 -46.89009 -46.81490 -15.67285 + 211 5S 0.00000 0.00000 4.00758 -2.09346 0.68059 + 212 6PX -0.01166 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.01166 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 -0.02780 -0.01727 -0.04244 + 215 7PX 0.04675 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.04675 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.40823 0.32872 0.43151 + 218 8PX 1.17324 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 1.17324 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 6.36131 4.59992 3.62183 + 221 9PX -1.85721 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 -1.85721 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 10.46608 8.11743 8.39622 + 224 10D 0 0.00000 0.00000 0.00972 -0.00860 0.00186 + 225 10D+1 0.00963 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00963 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.30675 -0.15958 -0.32426 + 230 11D+1 -0.12752 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 -0.12752 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -2.19194 1.21437 -1.75203 + 235 12D+1 -1.33394 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -1.33394 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00028 0.01394 0.01024 + 240 13F+1 -0.00101 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00101 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.15500 -0.22239 0.16670 + 247 14F+1 0.15633 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.15633 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + (PHIU)-- (PHIU)-- (DLTG)-- (DLTG)-- (PIG)--V + Eigenvalues -- 0.74458 0.74458 0.76324 0.76324 0.76385 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.03179 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.04075 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 1.49779 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 11.76073 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.66322 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.03476 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.03567 0.00000 + 26 12D-2 0.00000 0.00000 0.03567 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.47549 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.08433 0.00000 + 31 13D-2 0.00000 0.00000 -0.08433 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -7.66584 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 1.28296 0.00000 + 36 14D-2 0.00000 0.00000 1.28296 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 -8.44092 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.13823 0.00000 + 41 15D-2 0.00000 0.00000 -0.13823 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00658 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 -0.02162 0.00000 + 46 16F-2 0.00000 0.00000 -0.02162 0.00000 0.00000 + 47 16F+3 0.02773 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.02773 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00994 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.18970 0.00000 + 53 17F-2 0.00000 0.00000 0.18970 0.00000 0.00000 + 54 17F+3 -0.12885 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 -0.12885 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.73206 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.23681 0.00000 + 60 18F-2 0.00000 0.00000 0.23681 0.00000 0.00000 + 61 18F+3 0.63631 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.63631 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.05369 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 -0.00380 0.00000 + 67 19G-2 0.00000 0.00000 -0.00380 0.00000 0.00000 + 68 19G+3 -0.01275 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 -0.01275 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.33912 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.16917 0.00000 + 76 20G-2 0.00000 0.00000 0.16917 0.00000 0.00000 + 77 20G+3 0.03294 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.03294 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.03179 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.04075 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 -1.49779 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 -11.76073 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 -0.66322 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.03476 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.03567 0.00000 + 106 12D-2 0.00000 0.00000 0.03567 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 -0.47549 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 -0.08433 0.00000 + 111 13D-2 0.00000 0.00000 -0.08433 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 -7.66584 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 1.28296 0.00000 + 116 14D-2 0.00000 0.00000 1.28296 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -8.44092 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -0.13823 0.00000 + 121 15D-2 0.00000 0.00000 -0.13823 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00658 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.02162 0.00000 + 126 16F-2 0.00000 0.00000 0.02162 0.00000 0.00000 + 127 16F+3 0.02773 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.02773 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 -0.00994 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 -0.18970 0.00000 + 133 17F-2 0.00000 0.00000 -0.18970 0.00000 0.00000 + 134 17F+3 -0.12885 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.12885 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 -0.73206 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -0.23681 0.00000 + 140 18F-2 0.00000 0.00000 -0.23681 0.00000 0.00000 + 141 18F+3 0.63631 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.63631 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 -0.05369 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 -0.00380 0.00000 + 147 19G-2 0.00000 0.00000 -0.00380 0.00000 0.00000 + 148 19G+3 0.01275 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.01275 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 -0.33912 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.16917 0.00000 + 156 20G-2 0.00000 0.00000 0.16917 0.00000 0.00000 + 157 20G+3 -0.03294 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.03294 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.01382 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 -0.10066 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 -3.19764 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -8.71024 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.01189 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00972 0.00000 + 182 10D-2 0.00000 0.00000 0.00972 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 -0.35467 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 -0.11513 0.00000 + 187 11D-2 0.00000 0.00000 -0.11513 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -3.16961 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -1.03104 0.00000 + 192 12D-2 0.00000 0.00000 -1.03104 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02821 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 -0.00459 0.00000 + 197 13F-2 0.00000 0.00000 -0.00459 0.00000 0.00000 + 198 13F+3 0.00385 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00385 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 -0.23030 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 -0.26076 0.00000 + 204 14F-2 0.00000 0.00000 -0.26076 0.00000 0.00000 + 205 14F+3 -0.03635 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.03635 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 -0.01382 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.10066 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 3.19764 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 8.71024 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.01189 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00972 0.00000 + 228 10D-2 0.00000 0.00000 0.00972 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.35467 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 -0.11513 0.00000 + 233 11D-2 0.00000 0.00000 -0.11513 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -3.16961 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 -1.03104 0.00000 + 238 12D-2 0.00000 0.00000 -1.03104 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.02821 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00459 0.00000 + 243 13F-2 0.00000 0.00000 0.00459 0.00000 0.00000 + 244 13F+3 0.00385 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00385 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.23030 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.26076 0.00000 + 250 14F-2 0.00000 0.00000 0.26076 0.00000 0.00000 + 251 14F+3 -0.03635 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.03635 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (PIG)--V (DLTU)-- (DLTU)-- (DLTU)-- (DLTU)-- + Eigenvalues -- 0.76385 0.77457 0.77457 0.82591 0.82591 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00001 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY -0.03179 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY -0.04075 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 1.49779 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 11.76073 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.66322 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.03476 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.01352 -0.01350 0.00000 + 26 12D-2 0.00000 0.01352 0.00000 0.00000 -0.01350 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 -0.47549 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.02863 0.11599 0.00000 + 31 13D-2 0.00000 -0.02863 0.00000 0.00000 0.11599 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 -7.66584 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -2.18728 -1.47754 0.00000 + 36 14D-2 0.00000 -2.18728 0.00000 0.00000 -1.47754 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 -8.44092 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -1.74042 0.39689 0.00000 + 41 15D-2 0.00000 -1.74042 0.00000 0.00000 0.39689 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00658 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00012 -0.01287 0.00000 + 46 16F-2 0.00000 0.00012 0.00000 0.00000 -0.01287 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00994 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.17037 0.20122 0.00000 + 53 17F-2 0.00000 0.17037 0.00000 0.00000 0.20122 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.73206 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 2.57702 3.82294 0.00000 + 60 18F-2 0.00000 2.57702 0.00000 0.00000 3.82294 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.05369 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.02791 -0.01332 0.00000 + 67 19G-2 0.00000 0.02791 0.00000 0.00000 -0.01332 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -0.33912 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.31319 -0.01827 0.00000 + 76 20G-2 0.00000 -0.31319 0.00000 0.00000 -0.01827 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.03179 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.04075 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY -1.49779 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY -11.76073 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY -0.66322 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.03476 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 -0.01352 0.01350 0.00000 + 106 12D-2 0.00000 -0.01352 0.00000 0.00000 0.01350 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 -0.47549 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.02863 -0.11599 0.00000 + 111 13D-2 0.00000 0.02863 0.00000 0.00000 -0.11599 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 -7.66584 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 2.18728 1.47754 0.00000 + 116 14D-2 0.00000 2.18728 0.00000 0.00000 1.47754 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -8.44092 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 1.74042 -0.39689 0.00000 + 121 15D-2 0.00000 1.74042 0.00000 0.00000 -0.39689 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 -0.00658 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00012 -0.01287 0.00000 + 126 16F-2 0.00000 0.00012 0.00000 0.00000 -0.01287 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 -0.00994 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.17037 0.20122 0.00000 + 133 17F-2 0.00000 0.17037 0.00000 0.00000 0.20122 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -0.73206 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 2.57702 3.82294 0.00000 + 140 18F-2 0.00000 2.57702 0.00000 0.00000 3.82294 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 -0.05369 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 -0.02791 0.01332 0.00000 + 147 19G-2 0.00000 -0.02791 0.00000 0.00000 0.01332 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 -0.33912 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.31319 0.01827 0.00000 + 156 20G-2 0.00000 0.31319 0.00000 0.00000 0.01827 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.01382 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY -0.10066 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY -3.19764 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -8.71024 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.01189 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 -0.00243 0.00454 0.00000 + 182 10D-2 0.00000 -0.00243 0.00000 0.00000 0.00454 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.35467 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 -0.04919 -0.01578 0.00000 + 187 11D-2 0.00000 -0.04919 0.00000 0.00000 -0.01578 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -3.16961 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.31814 3.30288 0.00000 + 192 12D-2 0.00000 0.31814 0.00000 0.00000 3.30288 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.02821 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 -0.00940 -0.01601 0.00000 + 197 13F-2 0.00000 -0.00940 0.00000 0.00000 -0.01601 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.23030 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00322 0.39615 0.00000 + 204 14F-2 0.00000 0.00322 0.00000 0.00000 0.39615 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.01382 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.10066 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 3.19764 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 8.71024 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.01189 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00243 -0.00454 0.00000 + 228 10D-2 0.00000 0.00243 0.00000 0.00000 -0.00454 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.35467 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.04919 0.01578 0.00000 + 233 11D-2 0.00000 0.04919 0.00000 0.00000 0.01578 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -3.16961 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 -0.31814 -3.30288 0.00000 + 238 12D-2 0.00000 -0.31814 0.00000 0.00000 -3.30288 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.02821 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 -0.00940 -0.01601 0.00000 + 243 13F-2 0.00000 -0.00940 0.00000 0.00000 -0.01601 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.23030 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00322 0.39615 0.00000 + 250 14F-2 0.00000 0.00322 0.00000 0.00000 0.39615 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PHIG)-- + Eigenvalues -- 0.82606 0.83930 0.83930 0.86572 0.91302 + 1 1 C 1S 0.01196 0.00000 0.00000 -0.01467 0.00000 + 2 2S -0.02970 0.00000 0.00000 0.01851 0.00000 + 3 3S 0.68170 0.00000 0.00000 0.06259 0.00000 + 4 4S -11.31602 0.00000 0.00000 -7.44673 0.00000 + 5 5S 23.27320 0.00000 0.00000 25.38618 0.00000 + 6 6S 148.89360 0.00000 0.00000 1.93427 0.00000 + 7 7PX 0.00000 0.03893 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.03893 0.00000 0.00000 + 9 7PZ -0.04167 0.00000 0.00000 0.06722 0.00000 + 10 8PX 0.00000 0.14878 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.14878 0.00000 0.00000 + 12 8PZ -0.63317 0.00000 0.00000 -0.04185 0.00000 + 13 9PX 0.00000 -4.29910 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 -4.29910 0.00000 0.00000 + 15 9PZ 6.86969 0.00000 0.00000 -2.95862 0.00000 + 16 10PX 0.00000 -3.37364 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -3.37364 0.00000 0.00000 + 18 10PZ 98.28879 0.00000 0.00000 22.67639 0.00000 + 19 11PX 0.00000 -0.47811 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 -0.47811 0.00000 0.00000 + 21 11PZ -25.83125 0.00000 0.00000 2.46604 0.00000 + 22 12D 0 -0.00600 0.00000 0.00000 -0.00524 0.00000 + 23 12D+1 0.00000 0.02023 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.02023 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.50365 0.00000 0.00000 -0.26761 0.00000 + 28 13D+1 0.00000 -0.10482 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 -0.10482 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 7.30555 0.00000 0.00000 0.49749 0.00000 + 33 14D+1 0.00000 -1.65895 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -1.65895 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 13.40582 0.00000 0.00000 -2.05967 0.00000 + 38 15D+1 0.00000 -3.31720 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 -3.31720 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00257 0.00000 0.00000 -0.01143 0.00000 + 43 16F+1 0.00000 -0.00193 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.00193 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.02699 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.36500 0.00000 0.00000 -0.04550 0.00000 + 50 17F+1 0.00000 -0.18302 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 -0.18302 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.14294 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 5.20056 0.00000 0.00000 0.92536 0.00000 + 57 18F+1 0.00000 3.20860 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 3.20860 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 1.31220 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.00008 0.00000 0.00000 -0.02610 0.00000 + 64 19G+1 0.00000 -0.00433 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 -0.00433 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.02718 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.68431 0.00000 0.00000 0.18608 0.00000 + 73 20G+1 0.00000 -0.19040 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 -0.19040 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.14059 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.01196 0.00000 0.00000 -0.01467 0.00000 + 82 2S 0.02970 0.00000 0.00000 0.01851 0.00000 + 83 3S -0.68170 0.00000 0.00000 0.06259 0.00000 + 84 4S 11.31602 0.00000 0.00000 -7.44673 0.00000 + 85 5S -23.27320 0.00000 0.00000 25.38618 0.00000 + 86 6S -148.89360 0.00000 0.00000 1.93427 0.00000 + 87 7PX 0.00000 0.03893 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.03893 0.00000 0.00000 + 89 7PZ -0.04167 0.00000 0.00000 -0.06722 0.00000 + 90 8PX 0.00000 0.14878 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.14878 0.00000 0.00000 + 92 8PZ -0.63317 0.00000 0.00000 0.04185 0.00000 + 93 9PX 0.00000 -4.29910 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -4.29910 0.00000 0.00000 + 95 9PZ 6.86969 0.00000 0.00000 2.95862 0.00000 + 96 10PX 0.00000 -3.37364 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -3.37364 0.00000 0.00000 + 98 10PZ 98.28879 0.00000 0.00000 -22.67639 0.00000 + 99 11PX 0.00000 -0.47811 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 -0.47811 0.00000 0.00000 + 101 11PZ -25.83125 0.00000 0.00000 -2.46604 0.00000 + 102 12D 0 0.00600 0.00000 0.00000 -0.00524 0.00000 + 103 12D+1 0.00000 -0.02023 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 -0.02023 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.50365 0.00000 0.00000 -0.26761 0.00000 + 108 13D+1 0.00000 0.10482 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.10482 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -7.30555 0.00000 0.00000 0.49749 0.00000 + 113 14D+1 0.00000 1.65895 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 1.65895 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -13.40582 0.00000 0.00000 -2.05967 0.00000 + 118 15D+1 0.00000 3.31720 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 3.31720 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00257 0.00000 0.00000 0.01143 0.00000 + 123 16F+1 0.00000 -0.00193 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 -0.00193 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 -0.02699 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.36500 0.00000 0.00000 0.04550 0.00000 + 130 17F+1 0.00000 -0.18302 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -0.18302 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.14294 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 5.20056 0.00000 0.00000 -0.92536 0.00000 + 137 18F+1 0.00000 3.20860 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 3.20860 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 -1.31220 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00008 0.00000 0.00000 -0.02610 0.00000 + 144 19G+1 0.00000 0.00433 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00433 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.02718 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.68431 0.00000 0.00000 0.18608 0.00000 + 153 20G+1 0.00000 0.19040 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.19040 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 -0.14059 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00076 0.00000 0.00000 -0.04340 0.00000 + 162 2S 0.96226 0.00000 0.00000 -0.38634 0.00000 + 163 3S 25.66649 0.00000 0.00000 -0.49510 0.00000 + 164 4S 133.40551 0.00000 0.00000 -19.72080 0.00000 + 165 5S -11.38327 0.00000 0.00000 -0.75826 0.00000 + 166 6PX 0.00000 -0.02168 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 -0.02168 0.00000 0.00000 + 168 6PZ -0.00713 0.00000 0.00000 0.00900 0.00000 + 169 7PX 0.00000 0.17954 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.17954 0.00000 0.00000 + 171 7PZ 0.34055 0.00000 0.00000 -0.03261 0.00000 + 172 8PX 0.00000 0.23643 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.23643 0.00000 0.00000 + 174 8PZ 1.49720 0.00000 0.00000 4.01690 0.00000 + 175 9PX 0.00000 4.69429 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 4.69429 0.00000 0.00000 + 177 9PZ 17.70794 0.00000 0.00000 -1.99869 0.00000 + 178 10D 0 0.01511 0.00000 0.00000 -0.01500 0.00000 + 179 10D+1 0.00000 -0.01196 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 -0.01196 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.21972 0.00000 0.00000 0.32453 0.00000 + 184 11D+1 0.00000 0.23766 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.23766 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -2.93961 0.00000 0.00000 3.15635 0.00000 + 189 12D+1 0.00000 2.96290 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 2.96290 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.02180 0.00000 0.00000 0.01874 0.00000 + 194 13F+1 0.00000 -0.00260 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 -0.00260 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00402 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.19107 0.00000 0.00000 0.18623 0.00000 + 201 14F+1 0.00000 0.54592 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.54592 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 -0.03361 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00076 0.00000 0.00000 -0.04340 0.00000 + 208 2S -0.96226 0.00000 0.00000 -0.38634 0.00000 + 209 3S -25.66649 0.00000 0.00000 -0.49510 0.00000 + 210 4S -133.40551 0.00000 0.00000 -19.72080 0.00000 + 211 5S 11.38327 0.00000 0.00000 -0.75826 0.00000 + 212 6PX 0.00000 -0.02168 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 -0.02168 0.00000 0.00000 + 214 6PZ -0.00713 0.00000 0.00000 -0.00900 0.00000 + 215 7PX 0.00000 0.17954 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.17954 0.00000 0.00000 + 217 7PZ 0.34055 0.00000 0.00000 0.03261 0.00000 + 218 8PX 0.00000 0.23643 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.23643 0.00000 0.00000 + 220 8PZ 1.49720 0.00000 0.00000 -4.01690 0.00000 + 221 9PX 0.00000 4.69429 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 4.69429 0.00000 0.00000 + 223 9PZ 17.70794 0.00000 0.00000 1.99869 0.00000 + 224 10D 0 -0.01511 0.00000 0.00000 -0.01500 0.00000 + 225 10D+1 0.00000 0.01196 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.01196 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.21972 0.00000 0.00000 0.32453 0.00000 + 230 11D+1 0.00000 -0.23766 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 -0.23766 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 2.93961 0.00000 0.00000 3.15635 0.00000 + 235 12D+1 0.00000 -2.96290 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 -2.96290 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.02180 0.00000 0.00000 -0.01874 0.00000 + 240 13F+1 0.00000 -0.00260 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 -0.00260 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00402 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.19107 0.00000 0.00000 -0.18623 0.00000 + 247 14F+1 0.00000 0.54592 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.54592 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.03361 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + (PHIG)-- (SGU)--V (SGG)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.91302 0.93329 1.13019 1.14183 1.14183 + 1 1 C 1S 0.00000 0.03852 0.03402 0.00000 0.00000 + 2 2S 0.00000 -0.06250 -0.02063 0.00000 0.00000 + 3 3S 0.00000 -1.89280 0.38021 0.00000 0.00000 + 4 4S 0.00000 20.33227 10.69588 0.00000 0.00000 + 5 5S 0.00000 223.43289 -2.12250 0.00000 0.00000 + 6 6S 0.00000 -15.03558 -3.36024 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.02674 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.02674 + 9 7PZ 0.00000 0.02964 0.04949 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.13362 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.13362 + 12 8PZ 0.00000 0.18749 0.08587 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 -1.90025 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -1.90025 + 15 9PZ 0.00000 -17.08987 -1.81660 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 4.80677 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 4.80677 + 18 10PZ 0.00000-170.58386 9.22271 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.05134 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.05134 + 21 11PZ 0.00000 2.22304 0.67166 0.00000 0.00000 + 22 12D 0 0.00000 -0.04214 -0.00587 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.03683 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.03683 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 1.59439 0.01011 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.01999 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.01999 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 9.39999 -6.85645 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.11403 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.11403 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 4.44663 -5.00570 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 1.33332 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 1.33332 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00841 0.01253 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.00832 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00832 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.02699 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.74164 -0.14977 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.09890 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.09890 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 -0.14294 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.33099 2.00441 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 3.49229 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 3.49229 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 1.31220 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.07650 -0.02488 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 -0.01103 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.01103 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.02718 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.25471 -0.19281 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00842 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00842 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 -0.14059 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.03852 0.03402 0.00000 0.00000 + 82 2S 0.00000 0.06250 -0.02063 0.00000 0.00000 + 83 3S 0.00000 1.89280 0.38021 0.00000 0.00000 + 84 4S 0.00000 -20.33227 10.69588 0.00000 0.00000 + 85 5S 0.00000-223.43289 -2.12250 0.00000 0.00000 + 86 6S 0.00000 15.03558 -3.36024 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.02674 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.02674 + 89 7PZ 0.00000 0.02964 -0.04949 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.13362 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.13362 + 92 8PZ 0.00000 0.18749 -0.08587 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -1.90025 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -1.90025 + 95 9PZ 0.00000 -17.08987 1.81660 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 4.80677 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 4.80677 + 98 10PZ 0.00000-170.58386 -9.22271 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.05134 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.05134 + 101 11PZ 0.00000 2.22304 -0.67166 0.00000 0.00000 + 102 12D 0 0.00000 0.04214 -0.00587 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.03683 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.03683 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -1.59439 0.01011 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.01999 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 -0.01999 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -9.39999 -6.85645 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -0.11403 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -0.11403 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -4.44663 -5.00570 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -1.33332 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 -1.33332 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00841 -0.01253 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.00832 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00832 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 -0.02699 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.74164 0.14977 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.09890 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.09890 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.14294 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.33099 -2.00441 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 3.49229 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 3.49229 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 -1.31220 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.07650 -0.02488 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.01103 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.01103 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.02718 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.25471 -0.19281 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 -0.00842 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 -0.00842 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 -0.14059 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.03670 -0.02586 0.00000 0.00000 + 162 2S 0.00000 -0.68124 0.46178 0.00000 0.00000 + 163 3S 0.00000 5.24549 5.59559 0.00000 0.00000 + 164 4S 0.00000-122.98674 0.23147 0.00000 0.00000 + 165 5S 0.00000 0.41367 0.16385 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 -0.05339 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 -0.05339 + 168 6PZ 0.00000 -0.00059 -0.00731 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.24195 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.24195 + 171 7PZ 0.00000 0.09835 0.18075 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 -3.54066 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 -3.54066 + 174 8PZ 0.00000 2.21509 0.43093 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 -2.99158 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 -2.99158 + 177 9PZ 0.00000 -25.48694 -3.28352 0.00000 0.00000 + 178 10D 0 0.00000 0.01387 0.01816 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00231 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00231 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.36222 -0.12263 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 -0.06345 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 -0.06345 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.64756 -1.96254 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 -0.19967 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 -0.19967 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.03672 -0.00164 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 -0.02124 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 -0.02124 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 -0.00402 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.17466 -0.24206 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.27010 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.27010 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.03361 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.03670 -0.02586 0.00000 0.00000 + 208 2S 0.00000 0.68124 0.46178 0.00000 0.00000 + 209 3S 0.00000 -5.24549 5.59559 0.00000 0.00000 + 210 4S 0.00000 122.98674 0.23147 0.00000 0.00000 + 211 5S 0.00000 -0.41367 0.16385 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 -0.05339 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 -0.05339 + 214 6PZ 0.00000 -0.00059 0.00731 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.24195 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.24195 + 217 7PZ 0.00000 0.09835 -0.18075 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -3.54066 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 -3.54066 + 220 8PZ 0.00000 2.21509 -0.43093 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -2.99158 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -2.99158 + 223 9PZ 0.00000 -25.48694 3.28352 0.00000 0.00000 + 224 10D 0 0.00000 -0.01387 0.01816 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 -0.00231 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00231 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.36222 -0.12263 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.06345 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.06345 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.64756 -1.96254 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.19967 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.19967 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.03672 0.00164 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 -0.02124 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 -0.02124 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00402 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.17466 0.24206 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.27010 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.27010 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.03361 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (SGU)--V + Eigenvalues -- 1.14687 1.14687 1.21266 1.21266 1.23352 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03468 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.07602 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.69889 + 4 4S 0.00000 0.00000 0.00000 0.00000 4.27486 + 5 5S 0.00000 0.00000 0.00000 0.00000 71.75588 + 6 6S 0.00000 0.00000 0.00000 0.00000 -34.49768 + 7 7PX 0.01782 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.01782 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.11153 + 10 8PX 0.11037 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.11037 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.11927 + 13 9PX 2.52065 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 2.52065 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 2.67084 + 16 10PX 3.02249 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 3.02249 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 -68.67694 + 19 11PX 0.83196 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.83196 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 5.22176 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.01962 + 23 12D+1 0.00093 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00093 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.02447 0.00000 + 26 12D-2 0.00000 0.00000 -0.02447 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.49246 + 28 13D+1 -0.14682 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -0.14682 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.11053 0.00000 + 31 13D-2 0.00000 0.00000 0.11053 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.26163 + 33 14D+1 0.57735 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.57735 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -2.38822 0.00000 + 36 14D-2 0.00000 0.00000 -2.38822 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -3.69817 + 38 15D+1 0.21758 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.21758 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.21599 0.00000 + 41 15D-2 0.00000 0.00000 -0.21599 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00176 + 43 16F+1 -0.02249 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.02249 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 -0.01959 0.00000 + 46 16F-2 0.00000 0.00000 -0.01959 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.01592 + 50 17F+1 0.72716 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.72716 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.01539 0.00000 + 53 17F-2 0.00000 0.00000 -0.01539 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 3.26450 + 57 18F+1 -0.96526 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -0.96526 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -2.43825 0.00000 + 60 18F-2 0.00000 0.00000 -2.43825 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.04223 + 64 19G+1 -0.00673 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.00673 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.01298 0.00000 + 67 19G-2 0.00000 0.00000 0.01298 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.61453 + 73 20G+1 0.01960 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.01960 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.16783 0.00000 + 76 20G-2 0.00000 0.00000 -0.16783 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.03468 + 82 2S 0.00000 0.00000 0.00000 0.00000 -0.07602 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.69889 + 84 4S 0.00000 0.00000 0.00000 0.00000 -4.27486 + 85 5S 0.00000 0.00000 0.00000 0.00000 -71.75588 + 86 6S 0.00000 0.00000 0.00000 0.00000 34.49768 + 87 7PX -0.01782 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.01782 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 -0.11153 + 90 8PX -0.11037 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -0.11037 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.11927 + 93 9PX -2.52065 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 -2.52065 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 2.67084 + 96 10PX -3.02249 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -3.02249 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 -68.67694 + 99 11PX -0.83196 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 -0.83196 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 5.22176 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.01962 + 103 12D+1 0.00093 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00093 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.02447 0.00000 + 106 12D-2 0.00000 0.00000 -0.02447 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 -0.49246 + 108 13D+1 -0.14682 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 -0.14682 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.11053 0.00000 + 111 13D-2 0.00000 0.00000 0.11053 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 1.26163 + 113 14D+1 0.57735 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.57735 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -2.38822 0.00000 + 116 14D-2 0.00000 0.00000 -2.38822 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 3.69817 + 118 15D+1 0.21758 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.21758 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -0.21599 0.00000 + 121 15D-2 0.00000 0.00000 -0.21599 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00176 + 123 16F+1 0.02249 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.02249 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.01959 0.00000 + 126 16F-2 0.00000 0.00000 0.01959 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.01592 + 130 17F+1 -0.72716 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -0.72716 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.01539 0.00000 + 133 17F-2 0.00000 0.00000 0.01539 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 3.26450 + 137 18F+1 0.96526 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.96526 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 2.43825 0.00000 + 140 18F-2 0.00000 0.00000 2.43825 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 -0.04223 + 144 19G+1 -0.00673 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.00673 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.01298 0.00000 + 147 19G-2 0.00000 0.00000 0.01298 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.61453 + 153 20G+1 0.01960 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.01960 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.16783 0.00000 + 156 20G-2 0.00000 0.00000 -0.16783 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00849 + 162 2S 0.00000 0.00000 0.00000 0.00000 -0.79344 + 163 3S 0.00000 0.00000 0.00000 0.00000 5.63740 + 164 4S 0.00000 0.00000 0.00000 0.00000 -56.13165 + 165 5S 0.00000 0.00000 0.00000 0.00000 2.11207 + 166 6PX 0.00778 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00778 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00248 + 169 7PX 0.06461 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.06461 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.02602 + 172 8PX 1.95289 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 1.95289 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 4.95098 + 175 9PX 2.39370 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 2.39370 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 -6.32888 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 -0.01369 + 179 10D+1 -0.01104 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.01104 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 -0.01217 0.00000 + 182 10D-2 0.00000 0.00000 -0.01217 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.40349 + 184 11D+1 0.26544 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.26544 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.09689 0.00000 + 187 11D-2 0.00000 0.00000 0.09689 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 3.48937 + 189 12D+1 2.45329 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 2.45329 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 2.48337 0.00000 + 192 12D-2 0.00000 0.00000 2.48337 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.01679 + 194 13F+1 0.01161 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.01161 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 -0.01570 0.00000 + 197 13F-2 0.00000 0.00000 -0.01570 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.27294 + 201 14F+1 0.26622 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.26622 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.44569 0.00000 + 204 14F-2 0.00000 0.00000 0.44569 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00849 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.79344 + 209 3S 0.00000 0.00000 0.00000 0.00000 -5.63740 + 210 4S 0.00000 0.00000 0.00000 0.00000 56.13165 + 211 5S 0.00000 0.00000 0.00000 0.00000 -2.11207 + 212 6PX -0.00778 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.00778 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00248 + 215 7PX -0.06461 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 -0.06461 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.02602 + 218 8PX -1.95289 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 -1.95289 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 4.95098 + 221 9PX -2.39370 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 -2.39370 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 -6.32888 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.01369 + 225 10D+1 -0.01104 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.01104 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 -0.01217 0.00000 + 228 10D-2 0.00000 0.00000 -0.01217 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 -0.40349 + 230 11D+1 0.26544 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.26544 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.09689 0.00000 + 233 11D-2 0.00000 0.00000 0.09689 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 -3.48937 + 235 12D+1 2.45329 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 2.45329 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 2.48337 0.00000 + 238 12D-2 0.00000 0.00000 2.48337 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.01679 + 240 13F+1 -0.01161 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.01161 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.01570 0.00000 + 243 13F-2 0.00000 0.00000 0.01570 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.27294 + 247 14F+1 -0.26622 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.26622 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 -0.44569 0.00000 + 250 14F-2 0.00000 0.00000 -0.44569 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + (PIG)--V (PIG)--V (DLTU)-- (DLTU)-- (SGU)--V + Eigenvalues -- 1.25275 1.25275 1.40197 1.40197 1.40698 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03190 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.06578 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.64872 + 4 4S 0.00000 0.00000 0.00000 0.00000 -12.07480 + 5 5S 0.00000 0.00000 0.00000 0.00000 91.92778 + 6 6S 0.00000 0.00000 0.00000 0.00000 106.99709 + 7 7PX 0.12869 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.12869 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.11956 + 10 8PX -0.02140 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.02140 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.40640 + 13 9PX 9.94474 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 9.94474 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 21.86454 + 16 10PX 20.10691 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 20.10691 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 69.39571 + 19 11PX 2.11644 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 2.11644 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -18.15864 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00860 + 23 12D+1 0.04118 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.04118 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.01079 0.00000 + 26 12D-2 0.00000 0.00000 0.01079 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.19164 + 28 13D+1 -0.47451 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -0.47451 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.16535 0.00000 + 31 13D-2 0.00000 0.00000 0.16535 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 11.78342 + 33 14D+1 -8.87877 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 -8.87877 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 8.21200 0.00000 + 36 14D-2 0.00000 0.00000 8.21200 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 11.43343 + 38 15D+1 -6.83180 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 -6.83180 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 1.13031 0.00000 + 41 15D-2 0.00000 0.00000 1.13031 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.01255 + 43 16F+1 -0.00057 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.00057 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.03038 0.00000 + 46 16F-2 0.00000 0.00000 0.03038 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.84040 + 50 17F+1 1.06896 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 1.06896 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.67172 0.00000 + 53 17F-2 0.00000 0.00000 -0.67172 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 11.91955 + 57 18F+1 2.99859 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 2.99859 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -6.52668 0.00000 + 60 18F-2 0.00000 0.00000 -6.52668 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.04191 + 64 19G+1 -0.00578 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.00578 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 -0.02773 0.00000 + 67 19G-2 0.00000 0.00000 -0.02773 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.81037 + 73 20G+1 -0.28934 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 -0.28934 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.92349 0.00000 + 76 20G-2 0.00000 0.00000 0.92349 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.03190 + 82 2S 0.00000 0.00000 0.00000 0.00000 -0.06578 + 83 3S 0.00000 0.00000 0.00000 0.00000 -0.64872 + 84 4S 0.00000 0.00000 0.00000 0.00000 12.07480 + 85 5S 0.00000 0.00000 0.00000 0.00000 -91.92778 + 86 6S 0.00000 0.00000 0.00000 0.00000-106.99709 + 87 7PX -0.12869 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.12869 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.11956 + 90 8PX 0.02140 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.02140 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 -0.40640 + 93 9PX -9.94474 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 -9.94474 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 21.86454 + 96 10PX -20.10691 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -20.10691 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 69.39571 + 99 11PX -2.11644 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 -2.11644 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -18.15864 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00860 + 103 12D+1 0.04118 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.04118 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.01079 0.00000 + 106 12D-2 0.00000 0.00000 -0.01079 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.19164 + 108 13D+1 -0.47451 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 -0.47451 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 -0.16535 0.00000 + 111 13D-2 0.00000 0.00000 -0.16535 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 -11.78342 + 113 14D+1 -8.87877 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 -8.87877 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -8.21200 0.00000 + 116 14D-2 0.00000 0.00000 -8.21200 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 -11.43343 + 118 15D+1 -6.83180 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 -6.83180 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -1.13031 0.00000 + 121 15D-2 0.00000 0.00000 -1.13031 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.01255 + 123 16F+1 0.00057 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00057 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.03038 0.00000 + 126 16F-2 0.00000 0.00000 0.03038 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.84040 + 130 17F+1 -1.06896 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -1.06896 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 -0.67172 0.00000 + 133 17F-2 0.00000 0.00000 -0.67172 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 11.91955 + 137 18F+1 -2.99859 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -2.99859 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -6.52668 0.00000 + 140 18F-2 0.00000 0.00000 -6.52668 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 -0.04191 + 144 19G+1 -0.00578 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.00578 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.02773 0.00000 + 147 19G-2 0.00000 0.00000 0.02773 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 -0.81037 + 153 20G+1 -0.28934 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 -0.28934 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.92349 0.00000 + 156 20G-2 0.00000 0.00000 -0.92349 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01777 + 162 2S 0.00000 0.00000 0.00000 0.00000 1.16896 + 163 3S 0.00000 0.00000 0.00000 0.00000 54.16011 + 164 4S 0.00000 0.00000 0.00000 0.00000 111.33210 + 165 5S 0.00000 0.00000 0.00000 0.00000 -7.73587 + 166 6PX 0.00005 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00005 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05218 + 169 7PX 0.03484 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.03484 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.78766 + 172 8PX 0.92098 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.92098 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 8.46788 + 175 9PX -2.71387 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 -2.71387 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 16.07640 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00258 + 179 10D+1 -0.02118 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.02118 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 -0.02318 0.00000 + 182 10D-2 0.00000 0.00000 -0.02318 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.16545 + 184 11D+1 0.28700 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.28700 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.28577 0.00000 + 187 11D-2 0.00000 0.00000 0.28577 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 -0.53551 + 189 12D+1 -0.59614 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -0.59614 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -2.02775 0.00000 + 192 12D-2 0.00000 0.00000 -2.02775 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 -0.02020 + 194 13F+1 0.01341 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.01341 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.02070 0.00000 + 197 13F-2 0.00000 0.00000 0.02070 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.11681 + 201 14F+1 0.21840 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.21840 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.11306 0.00000 + 204 14F-2 0.00000 0.00000 0.11306 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01777 + 208 2S 0.00000 0.00000 0.00000 0.00000 -1.16896 + 209 3S 0.00000 0.00000 0.00000 0.00000 -54.16011 + 210 4S 0.00000 0.00000 0.00000 0.00000-111.33210 + 211 5S 0.00000 0.00000 0.00000 0.00000 7.73587 + 212 6PX -0.00005 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05218 + 215 7PX -0.03484 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 -0.03484 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.78766 + 218 8PX -0.92098 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 -0.92098 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 8.46788 + 221 9PX 2.71387 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 2.71387 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 16.07640 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00258 + 225 10D+1 -0.02118 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.02118 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.02318 0.00000 + 228 10D-2 0.00000 0.00000 0.02318 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 -0.16545 + 230 11D+1 0.28700 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.28700 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 -0.28577 0.00000 + 233 11D-2 0.00000 0.00000 -0.28577 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.53551 + 235 12D+1 -0.59614 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.59614 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 2.02775 0.00000 + 238 12D-2 0.00000 0.00000 2.02775 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 -0.02020 + 240 13F+1 -0.01341 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.01341 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.02070 0.00000 + 243 13F-2 0.00000 0.00000 0.02070 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.11681 + 247 14F+1 -0.21840 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.21840 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.11306 0.00000 + 250 14F-2 0.00000 0.00000 0.11306 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + (SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V + Eigenvalues -- 1.42589 1.43151 1.43151 1.60299 1.60299 + 1 1 C 1S -0.05027 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.06258 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.12632 0.00000 0.00000 0.00000 0.00000 + 4 4S 4.89608 0.00000 0.00000 0.00000 0.00000 + 5 5S 63.82202 0.00000 0.00000 0.00000 0.00000 + 6 6S 4.39862 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.04141 0.00000 -0.02880 0.00000 + 8 7PY 0.00000 0.00000 0.04141 0.00000 -0.02880 + 9 7PZ 0.05591 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.29516 0.00000 -0.25641 0.00000 + 11 8PY 0.00000 0.00000 0.29516 0.00000 -0.25641 + 12 8PZ -0.02215 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 7.03795 0.00000 -2.09848 0.00000 + 14 9PY 0.00000 0.00000 7.03795 0.00000 -2.09848 + 15 9PZ 14.98911 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 2.90826 0.00000 -7.93304 0.00000 + 17 10PY 0.00000 0.00000 2.90826 0.00000 -7.93304 + 18 10PZ 27.56863 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.29037 0.00000 -0.11894 0.00000 + 20 11PY 0.00000 0.00000 0.29037 0.00000 -0.11894 + 21 11PZ -0.20474 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.04122 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00330 0.00000 -0.06683 0.00000 + 24 12D-1 0.00000 0.00000 0.00330 0.00000 -0.06683 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.79246 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 -0.15847 0.00000 0.85207 0.00000 + 29 13D-1 0.00000 0.00000 -0.15847 0.00000 0.85207 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 13.14415 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 5.96705 0.00000 12.95226 0.00000 + 34 14D-1 0.00000 0.00000 5.96705 0.00000 12.95226 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.64162 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 2.09175 0.00000 5.28048 0.00000 + 39 15D-1 0.00000 0.00000 2.09175 0.00000 5.28048 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.06441 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.01828 0.00000 -0.00913 0.00000 + 44 16F-1 0.00000 0.00000 0.01828 0.00000 -0.00913 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.67196 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.28712 0.00000 0.12226 0.00000 + 51 17F-1 0.00000 0.00000 0.28712 0.00000 0.12226 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 2.15806 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 -2.55932 0.00000 0.43369 0.00000 + 58 18F-1 0.00000 0.00000 -2.55932 0.00000 0.43369 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.06234 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 -0.01293 0.00000 0.09499 0.00000 + 65 19G-1 0.00000 0.00000 -0.01293 0.00000 0.09499 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.13446 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.99294 0.00000 0.73016 0.00000 + 74 20G-1 0.00000 0.00000 0.99294 0.00000 0.73016 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.05027 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.06258 0.00000 0.00000 0.00000 0.00000 + 83 3S -1.12632 0.00000 0.00000 0.00000 0.00000 + 84 4S 4.89608 0.00000 0.00000 0.00000 0.00000 + 85 5S 63.82202 0.00000 0.00000 0.00000 0.00000 + 86 6S 4.39862 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.04141 0.00000 0.02880 0.00000 + 88 7PY 0.00000 0.00000 0.04141 0.00000 0.02880 + 89 7PZ -0.05591 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.29516 0.00000 0.25641 0.00000 + 91 8PY 0.00000 0.00000 0.29516 0.00000 0.25641 + 92 8PZ 0.02215 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 7.03795 0.00000 2.09848 0.00000 + 94 9PY 0.00000 0.00000 7.03795 0.00000 2.09848 + 95 9PZ -14.98911 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 2.90826 0.00000 7.93304 0.00000 + 97 10PY 0.00000 0.00000 2.90826 0.00000 7.93304 + 98 10PZ -27.56863 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.29037 0.00000 0.11894 0.00000 + 100 11PY 0.00000 0.00000 0.29037 0.00000 0.11894 + 101 11PZ 0.20474 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 -0.04122 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 -0.00330 0.00000 -0.06683 0.00000 + 104 12D-1 0.00000 0.00000 -0.00330 0.00000 -0.06683 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.79246 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.15847 0.00000 0.85207 0.00000 + 109 13D-1 0.00000 0.00000 0.15847 0.00000 0.85207 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 13.14415 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 -5.96705 0.00000 12.95226 0.00000 + 114 14D-1 0.00000 0.00000 -5.96705 0.00000 12.95226 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.64162 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 -2.09175 0.00000 5.28048 0.00000 + 119 15D-1 0.00000 0.00000 -2.09175 0.00000 5.28048 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.06441 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.01828 0.00000 0.00913 0.00000 + 124 16F-1 0.00000 0.00000 0.01828 0.00000 0.00913 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.67196 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.28712 0.00000 -0.12226 0.00000 + 131 17F-1 0.00000 0.00000 0.28712 0.00000 -0.12226 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -2.15806 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 -2.55932 0.00000 -0.43369 0.00000 + 138 18F-1 0.00000 0.00000 -2.55932 0.00000 -0.43369 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.06234 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.01293 0.00000 0.09499 0.00000 + 145 19G-1 0.00000 0.00000 0.01293 0.00000 0.09499 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.13446 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 -0.99294 0.00000 0.73016 0.00000 + 154 20G-1 0.00000 0.00000 -0.99294 0.00000 0.73016 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.04116 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.30507 0.00000 0.00000 0.00000 0.00000 + 163 3S -37.66066 0.00000 0.00000 0.00000 0.00000 + 164 4S -44.85645 0.00000 0.00000 0.00000 0.00000 + 165 5S -0.83374 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.02948 0.00000 -0.00985 0.00000 + 167 6PY 0.00000 0.00000 0.02948 0.00000 -0.00985 + 168 6PZ 0.07896 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 -0.37965 0.00000 0.22837 0.00000 + 170 7PY 0.00000 0.00000 -0.37965 0.00000 0.22837 + 171 7PZ -0.92832 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 -4.58413 0.00000 8.42873 0.00000 + 173 8PY 0.00000 0.00000 -4.58413 0.00000 8.42873 + 174 8PZ -10.35874 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 -3.62299 0.00000 5.92708 0.00000 + 176 9PY 0.00000 0.00000 -3.62299 0.00000 5.92708 + 177 9PZ -9.99745 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 -0.00565 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.03009 0.00000 -0.03256 0.00000 + 180 10D-1 0.00000 0.00000 0.03009 0.00000 -0.03256 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.62947 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 -0.54106 0.00000 0.80290 0.00000 + 185 11D-1 0.00000 0.00000 -0.54106 0.00000 0.80290 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.33988 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 -3.04166 0.00000 3.08727 0.00000 + 190 12D-1 0.00000 0.00000 -3.04166 0.00000 3.08727 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.03353 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 -0.00934 0.00000 0.06458 0.00000 + 195 13F-1 0.00000 0.00000 -0.00934 0.00000 0.06458 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00107 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 -0.25855 0.00000 0.36082 0.00000 + 202 14F-1 0.00000 0.00000 -0.25855 0.00000 0.36082 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.04116 0.00000 0.00000 0.00000 0.00000 + 208 2S -0.30507 0.00000 0.00000 0.00000 0.00000 + 209 3S -37.66066 0.00000 0.00000 0.00000 0.00000 + 210 4S -44.85645 0.00000 0.00000 0.00000 0.00000 + 211 5S -0.83374 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.02948 0.00000 0.00985 0.00000 + 213 6PY 0.00000 0.00000 0.02948 0.00000 0.00985 + 214 6PZ -0.07896 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 -0.37965 0.00000 -0.22837 0.00000 + 216 7PY 0.00000 0.00000 -0.37965 0.00000 -0.22837 + 217 7PZ 0.92832 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 -4.58413 0.00000 -8.42873 0.00000 + 219 8PY 0.00000 0.00000 -4.58413 0.00000 -8.42873 + 220 8PZ 10.35874 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 -3.62299 0.00000 -5.92708 0.00000 + 222 9PY 0.00000 0.00000 -3.62299 0.00000 -5.92708 + 223 9PZ 9.99745 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 -0.00565 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 -0.03009 0.00000 -0.03256 0.00000 + 226 10D-1 0.00000 0.00000 -0.03009 0.00000 -0.03256 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.62947 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.54106 0.00000 0.80290 0.00000 + 231 11D-1 0.00000 0.00000 0.54106 0.00000 0.80290 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.33988 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 3.04166 0.00000 3.08727 0.00000 + 236 12D-1 0.00000 0.00000 3.04166 0.00000 3.08727 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.03353 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 -0.00934 0.00000 -0.06458 0.00000 + 241 13F-1 0.00000 0.00000 -0.00934 0.00000 -0.06458 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00107 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 -0.25855 0.00000 -0.36082 0.00000 + 248 14F-1 0.00000 0.00000 -0.25855 0.00000 -0.36082 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + (SGG)--V (SGU)--V (PHIU)-- (PHIU)-- (SGU)--V + Eigenvalues -- 1.61124 1.64003 1.67300 1.67300 1.74067 + 1 1 C 1S 0.03450 -0.05226 0.00000 0.00000 -0.03798 + 2 2S -0.07089 0.12017 0.00000 0.00000 0.05964 + 3 3S -0.10976 -1.68424 0.00000 0.00000 -1.62300 + 4 4S -8.73656 34.29518 0.00000 0.00000 15.30610 + 5 5S 24.67364 70.47515 0.00000 0.00000 149.61454 + 6 6S -0.55197 4.79898 0.00000 0.00000 26.93234 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ -0.02089 -0.07434 0.00000 0.00000 -0.03560 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.42785 -0.34632 0.00000 0.00000 -0.07867 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -3.31568 -11.25901 0.00000 0.00000 -37.42831 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 21.38001 -52.73692 0.00000 0.00000 -67.03598 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.96714 -0.77605 0.00000 0.00000 -4.51580 + 22 12D 0 0.01262 -0.08741 0.00000 0.00000 -0.05576 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.09410 1.84460 0.00000 0.00000 1.23465 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 1.29879 10.62128 0.00000 0.00000 10.48916 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -2.47536 3.11000 0.00000 0.00000 5.58278 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.01308 -0.00525 0.00000 0.00000 -0.00777 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00685 0.00000 + 48 16F-3 0.00000 0.00000 0.00685 0.00000 0.00000 + 49 17F 0 0.35465 -0.43534 0.00000 0.00000 -1.54246 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -0.06663 0.00000 + 55 17F-3 0.00000 0.00000 -0.06663 0.00000 0.00000 + 56 18F 0 1.81744 -5.68716 0.00000 0.00000 4.40976 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 -0.25231 0.00000 + 62 18F-3 0.00000 0.00000 -0.25231 0.00000 0.00000 + 63 19G 0 -0.03736 0.07780 0.00000 0.00000 0.06162 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 69 19G-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.45712 0.56109 0.00000 0.00000 -0.37801 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 -0.06142 0.00000 + 78 20G-3 0.00000 0.00000 -0.06142 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.03450 0.05226 0.00000 0.00000 0.03798 + 82 2S -0.07089 -0.12017 0.00000 0.00000 -0.05964 + 83 3S -0.10976 1.68424 0.00000 0.00000 1.62300 + 84 4S -8.73656 -34.29518 0.00000 0.00000 -15.30610 + 85 5S 24.67364 -70.47515 0.00000 0.00000-149.61454 + 86 6S -0.55197 -4.79898 0.00000 0.00000 -26.93234 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.02089 -0.07434 0.00000 0.00000 -0.03560 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.42785 -0.34632 0.00000 0.00000 -0.07867 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 3.31568 -11.25901 0.00000 0.00000 -37.42831 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ -21.38001 -52.73692 0.00000 0.00000 -67.03598 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.96714 -0.77605 0.00000 0.00000 -4.51580 + 102 12D 0 0.01262 0.08741 0.00000 0.00000 0.05576 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.09410 -1.84460 0.00000 0.00000 -1.23465 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 1.29879 -10.62128 0.00000 0.00000 -10.48916 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -2.47536 -3.11000 0.00000 0.00000 -5.58278 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.01308 -0.00525 0.00000 0.00000 -0.00777 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00685 0.00000 + 128 16F-3 0.00000 0.00000 0.00685 0.00000 0.00000 + 129 17F 0 -0.35465 -0.43534 0.00000 0.00000 -1.54246 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 -0.06663 0.00000 + 135 17F-3 0.00000 0.00000 -0.06663 0.00000 0.00000 + 136 18F 0 -1.81744 -5.68716 0.00000 0.00000 4.40976 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 -0.25231 0.00000 + 142 18F-3 0.00000 0.00000 -0.25231 0.00000 0.00000 + 143 19G 0 -0.03736 -0.07780 0.00000 0.00000 -0.06162 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00001 0.00000 + 149 19G-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.45712 -0.56109 0.00000 0.00000 0.37801 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.06142 0.00000 + 158 20G-3 0.00000 0.00000 0.06142 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.06369 -0.05015 0.00000 0.00000 0.03873 + 162 2S -0.43634 0.33893 0.00000 0.00000 -0.68942 + 163 3S -0.43875 5.70537 0.00000 0.00000 -1.93320 + 164 4S -15.99433 -33.99610 0.00000 0.00000 -28.17474 + 165 5S -0.04527 -0.42285 0.00000 0.00000 -2.21046 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.04812 -0.02319 0.00000 0.00000 0.02938 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.41967 0.58911 0.00000 0.00000 -0.33636 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 6.44634 4.66412 0.00000 0.00000 -8.00253 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -2.83859 -7.89542 0.00000 0.00000 -8.87357 + 178 10D 0 -0.02767 0.01041 0.00000 0.00000 0.04398 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.40635 0.59508 0.00000 0.00000 -0.25767 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 2.41178 -0.20066 0.00000 0.00000 -1.92726 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.03397 0.04410 0.00000 0.00000 0.01490 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 -0.05386 0.00000 + 199 13F-3 0.00000 0.00000 -0.05386 0.00000 0.00000 + 200 14F 0 0.06382 0.34689 0.00000 0.00000 -0.08228 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.86026 0.00000 + 206 14F-3 0.00000 0.00000 0.86026 0.00000 0.00000 + 207 4 H 1S 0.06369 0.05015 0.00000 0.00000 -0.03873 + 208 2S -0.43634 -0.33893 0.00000 0.00000 0.68942 + 209 3S -0.43875 -5.70537 0.00000 0.00000 1.93320 + 210 4S -15.99433 33.99610 0.00000 0.00000 28.17474 + 211 5S -0.04527 0.42285 0.00000 0.00000 2.21046 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.04812 -0.02319 0.00000 0.00000 0.02938 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.41967 0.58911 0.00000 0.00000 -0.33636 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -6.44634 4.66412 0.00000 0.00000 -8.00253 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 2.83859 -7.89542 0.00000 0.00000 -8.87357 + 224 10D 0 -0.02767 -0.01041 0.00000 0.00000 -0.04398 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.40635 -0.59508 0.00000 0.00000 0.25767 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 2.41178 0.20066 0.00000 0.00000 1.92726 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.03397 0.04410 0.00000 0.00000 0.01490 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 -0.05386 0.00000 + 245 13F-3 0.00000 0.00000 -0.05386 0.00000 0.00000 + 246 14F 0 -0.06382 0.34689 0.00000 0.00000 -0.08228 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.86026 0.00000 + 252 14F-3 0.00000 0.00000 0.86026 0.00000 0.00000 + 91 92 93 94 95 + (PIU)--V (PIU)--V (SGG)--V (PHIG)-- (PHIG)-- + Eigenvalues -- 1.77782 1.77782 1.78256 1.83883 1.83883 + 1 1 C 1S 0.00000 0.00000 0.03087 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.00636 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.10694 0.00000 0.00000 + 4 4S 0.00000 0.00000 16.78320 0.00000 0.00000 + 5 5S 0.00000 0.00000 -7.48034 0.00000 0.00000 + 6 6S 0.00000 0.00000 -4.38211 0.00000 0.00000 + 7 7PX -0.10217 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.10217 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.00991 0.00000 0.00000 + 10 8PX -0.61052 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.61052 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.30253 0.00000 0.00000 + 13 9PX 3.67765 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 3.67765 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 7.66630 0.00000 0.00000 + 16 10PX -1.59417 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -1.59417 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 -4.36002 0.00000 0.00000 + 19 11PX 0.02525 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.02525 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -1.46385 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.04693 0.00000 0.00000 + 23 12D+1 -0.03638 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 -0.03638 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.89128 0.00000 0.00000 + 28 13D+1 0.30397 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.30397 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -2.03794 0.00000 0.00000 + 33 14D+1 1.30904 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 1.30904 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -2.01080 0.00000 0.00000 + 38 15D+1 -1.73722 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 -1.73722 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00343 0.00000 0.00000 + 43 16F+1 0.03379 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.03379 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00591 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00591 + 49 17F 0 0.00000 0.00000 1.28477 0.00000 0.00000 + 50 17F+1 -0.04311 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 -0.04311 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -0.07299 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.07299 + 56 18F 0 0.00000 0.00000 -0.44286 0.00000 0.00000 + 57 18F+1 0.21441 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.21441 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.86055 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.86055 + 63 19G 0 0.00000 0.00000 0.01967 0.00000 0.00000 + 64 19G+1 -0.00099 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.00099 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 -0.02849 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.02849 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.04447 0.00000 0.00000 + 73 20G+1 0.07158 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.07158 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.35939 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.35939 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.03087 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00636 0.00000 0.00000 + 83 3S 0.00000 0.00000 -0.10694 0.00000 0.00000 + 84 4S 0.00000 0.00000 16.78320 0.00000 0.00000 + 85 5S 0.00000 0.00000 -7.48034 0.00000 0.00000 + 86 6S 0.00000 0.00000 -4.38211 0.00000 0.00000 + 87 7PX -0.10217 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.10217 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00991 0.00000 0.00000 + 90 8PX -0.61052 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -0.61052 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.30253 0.00000 0.00000 + 93 9PX 3.67765 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 3.67765 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -7.66630 0.00000 0.00000 + 96 10PX -1.59417 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -1.59417 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 4.36002 0.00000 0.00000 + 99 11PX 0.02525 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.02525 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 1.46385 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.04693 0.00000 0.00000 + 103 12D+1 0.03638 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.03638 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.89128 0.00000 0.00000 + 108 13D+1 -0.30397 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 -0.30397 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -2.03794 0.00000 0.00000 + 113 14D+1 -1.30904 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 -1.30904 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -2.01080 0.00000 0.00000 + 118 15D+1 1.73722 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 1.73722 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.00343 0.00000 0.00000 + 123 16F+1 0.03379 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.03379 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 -0.00591 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00591 + 129 17F 0 0.00000 0.00000 -1.28477 0.00000 0.00000 + 130 17F+1 -0.04311 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -0.04311 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.07299 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.07299 + 136 18F 0 0.00000 0.00000 0.44286 0.00000 0.00000 + 137 18F+1 0.21441 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.21441 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 -0.86055 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 -0.86055 + 143 19G 0 0.00000 0.00000 0.01967 0.00000 0.00000 + 144 19G+1 0.00099 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00099 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 -0.02849 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 -0.02849 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.04447 0.00000 0.00000 + 153 20G+1 -0.07158 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 -0.07158 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.35939 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.35939 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.06398 0.00000 0.00000 + 162 2S 0.00000 0.00000 -0.06518 0.00000 0.00000 + 163 3S 0.00000 0.00000 -8.78431 0.00000 0.00000 + 164 4S 0.00000 0.00000 8.66653 0.00000 0.00000 + 165 5S 0.00000 0.00000 1.00391 0.00000 0.00000 + 166 6PX 0.00586 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00586 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.06778 0.00000 0.00000 + 169 7PX -0.03697 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 -0.03697 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 -0.90391 0.00000 0.00000 + 172 8PX -2.28217 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 -2.28217 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 -6.71805 0.00000 0.00000 + 175 9PX 0.97151 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.97151 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 -1.34323 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00767 0.00000 0.00000 + 179 10D+1 0.02330 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.02330 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 -0.62327 0.00000 0.00000 + 184 11D+1 -0.26592 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 -0.26592 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -2.48171 0.00000 0.00000 + 189 12D+1 -1.45558 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -1.45558 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 -0.01370 0.00000 0.00000 + 194 13F+1 0.00458 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00458 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 -0.05316 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 -0.05316 + 200 14F 0 0.00000 0.00000 -0.63071 0.00000 0.00000 + 201 14F+1 -0.84312 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 -0.84312 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 1.08896 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 1.08896 + 207 4 H 1S 0.00000 0.00000 0.06398 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.06518 0.00000 0.00000 + 209 3S 0.00000 0.00000 -8.78431 0.00000 0.00000 + 210 4S 0.00000 0.00000 8.66653 0.00000 0.00000 + 211 5S 0.00000 0.00000 1.00391 0.00000 0.00000 + 212 6PX 0.00586 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00586 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 -0.06778 0.00000 0.00000 + 215 7PX -0.03697 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 -0.03697 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.90391 0.00000 0.00000 + 218 8PX -2.28217 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 -2.28217 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 6.71805 0.00000 0.00000 + 221 9PX 0.97151 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.97151 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 1.34323 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00767 0.00000 0.00000 + 225 10D+1 -0.02330 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.02330 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.62327 0.00000 0.00000 + 230 11D+1 0.26592 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.26592 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -2.48171 0.00000 0.00000 + 235 12D+1 1.45558 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 1.45558 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.01370 0.00000 0.00000 + 240 13F+1 0.00458 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00458 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.05316 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.05316 + 246 14F 0 0.00000 0.00000 0.63071 0.00000 0.00000 + 247 14F+1 -0.84312 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.84312 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 -1.08896 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 -1.08896 + 96 97 98 99 100 + (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGU)--V + Eigenvalues -- 1.84174 1.84174 1.92997 1.92997 1.93557 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01115 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00246 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.01056 + 4 4S 0.00000 0.00000 0.00000 0.00000 -46.16887 + 5 5S 0.00000 0.00000 0.00000 0.00000 -92.09070 + 6 6S 0.00000 0.00000 0.00000 0.00000 75.90859 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09137 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.50742 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 37.21400 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 153.11538 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -12.16787 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.07451 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 -0.00505 0.00000 -0.06426 0.00000 + 26 12D-2 -0.00505 0.00000 -0.06426 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -3.05112 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 -0.13456 0.00000 0.33394 0.00000 + 31 13D-2 -0.13456 0.00000 0.33394 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.32236 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 2.26166 0.00000 4.66365 0.00000 + 36 14D-2 2.26166 0.00000 4.66365 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 6.79312 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.13202 0.00000 0.63965 0.00000 + 41 15D-2 0.13202 0.00000 0.63965 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.03189 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 -0.05726 0.00000 -0.00365 0.00000 + 46 16F-2 -0.05726 0.00000 -0.00365 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 1.81107 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.89584 0.00000 -0.25240 0.00000 + 53 17F-2 0.89584 0.00000 -0.25240 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 6.74197 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.95265 0.00000 -0.76866 0.00000 + 60 18F-2 0.95265 0.00000 -0.76866 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.11115 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 -0.05151 0.00000 -0.03771 0.00000 + 67 19G-2 -0.05151 0.00000 -0.03771 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 1.87907 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.84141 0.00000 1.08643 0.00000 + 76 20G-2 0.84141 0.00000 1.08643 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01115 + 82 2S 0.00000 0.00000 0.00000 0.00000 -0.00246 + 83 3S 0.00000 0.00000 0.00000 0.00000 -4.01056 + 84 4S 0.00000 0.00000 0.00000 0.00000 46.16887 + 85 5S 0.00000 0.00000 0.00000 0.00000 92.09070 + 86 6S 0.00000 0.00000 0.00000 0.00000 -75.90859 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09137 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 -1.50742 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 37.21400 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 153.11538 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -12.16787 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 -0.07451 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 -0.00505 0.00000 0.06426 0.00000 + 106 12D-2 -0.00505 0.00000 0.06426 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 3.05112 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 -0.13456 0.00000 -0.33394 0.00000 + 111 13D-2 -0.13456 0.00000 -0.33394 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 -0.32236 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 2.26166 0.00000 -4.66365 0.00000 + 116 14D-2 2.26166 0.00000 -4.66365 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 -6.79312 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.13202 0.00000 -0.63965 0.00000 + 121 15D-2 0.13202 0.00000 -0.63965 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.03189 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.05726 0.00000 -0.00365 0.00000 + 126 16F-2 0.05726 0.00000 -0.00365 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 1.81107 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 -0.89584 0.00000 -0.25240 0.00000 + 133 17F-2 -0.89584 0.00000 -0.25240 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 6.74197 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 -0.95265 0.00000 -0.76866 0.00000 + 140 18F-2 -0.95265 0.00000 -0.76866 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.11115 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 -0.05151 0.00000 0.03771 0.00000 + 147 19G-2 -0.05151 0.00000 0.03771 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 -1.87907 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.84141 0.00000 -1.08643 0.00000 + 156 20G-2 0.84141 0.00000 -1.08643 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.10174 + 162 2S 0.00000 0.00000 0.00000 0.00000 2.35035 + 163 3S 0.00000 0.00000 0.00000 0.00000 28.23573 + 164 4S 0.00000 0.00000 0.00000 0.00000 141.16441 + 165 5S 0.00000 0.00000 0.00000 0.00000 -4.90813 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03099 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.57645 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 -1.65328 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 21.24787 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00822 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.03218 0.00000 -0.03285 0.00000 + 182 10D-2 0.03218 0.00000 -0.03285 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 -0.92885 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 -0.42049 0.00000 0.40466 0.00000 + 187 11D-2 -0.42049 0.00000 0.40466 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 -3.60507 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 -2.18230 0.00000 1.64863 0.00000 + 192 12D-2 -2.18230 0.00000 1.64863 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 -0.08942 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 -0.00072 0.00000 -0.01572 0.00000 + 197 13F-2 -0.00072 0.00000 -0.01572 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 -0.65516 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 -1.57785 0.00000 1.50207 0.00000 + 204 14F-2 -1.57785 0.00000 1.50207 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.10174 + 208 2S 0.00000 0.00000 0.00000 0.00000 -2.35035 + 209 3S 0.00000 0.00000 0.00000 0.00000 -28.23573 + 210 4S 0.00000 0.00000 0.00000 0.00000-141.16441 + 211 5S 0.00000 0.00000 0.00000 0.00000 4.90813 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03099 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.57645 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 -1.65328 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 21.24787 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00822 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.03218 0.00000 0.03285 0.00000 + 228 10D-2 0.03218 0.00000 0.03285 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.92885 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 -0.42049 0.00000 -0.40466 0.00000 + 233 11D-2 -0.42049 0.00000 -0.40466 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 3.60507 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 -2.18230 0.00000 -1.64863 0.00000 + 238 12D-2 -2.18230 0.00000 -1.64863 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 -0.08942 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00072 0.00000 -0.01572 0.00000 + 243 13F-2 0.00072 0.00000 -0.01572 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 -0.65516 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 1.57785 0.00000 1.50207 0.00000 + 250 14F-2 1.57785 0.00000 1.50207 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + (PIU)--V (PIU)--V V V (DLTG)-- + Eigenvalues -- 1.96989 1.96989 2.05212 2.05212 2.07971 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -0.09967 0.00000 0.00000 0.00000 + 8 7PY -0.09967 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.01652 0.00000 0.00000 0.00000 + 11 8PY 0.01652 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 2.35050 0.00000 0.00000 0.00000 + 14 9PY 2.35050 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 -2.25264 0.00000 0.00000 0.00000 + 17 10PY -2.25264 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 -0.14483 0.00000 0.00000 0.00000 + 20 11PY -0.14483 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.04066 0.00000 0.00000 0.00000 + 24 12D-1 0.04066 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.03511 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 -1.27542 0.00000 0.00000 0.00000 + 29 13D-1 -1.27542 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.72478 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 4.30834 0.00000 0.00000 0.00000 + 34 14D-1 4.30834 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.28002 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 -1.36752 0.00000 0.00000 0.00000 + 39 15D-1 -1.36752 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.21238 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.04926 0.00000 0.00000 0.00000 + 44 16F-1 0.04926 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.01860 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 -0.46659 0.00000 0.00000 0.00000 + 51 17F-1 -0.46659 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.20834 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 -0.48936 0.00000 0.00000 0.00000 + 58 18F-1 -0.48936 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.23615 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 -0.03302 0.00000 0.00000 0.00000 + 65 19G-1 -0.03302 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.04552 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 -0.13316 0.00000 + 71 19G-4 0.00000 0.00000 -0.13316 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 1.56524 0.00000 0.00000 0.00000 + 74 20G-1 1.56524 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.18491 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.67745 0.00000 + 80 20G-4 0.00000 0.00000 0.67745 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 -0.09967 0.00000 0.00000 0.00000 + 88 7PY -0.09967 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.01652 0.00000 0.00000 0.00000 + 91 8PY 0.01652 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 2.35050 0.00000 0.00000 0.00000 + 94 9PY 2.35050 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 -2.25264 0.00000 0.00000 0.00000 + 97 10PY -2.25264 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 -0.14483 0.00000 0.00000 0.00000 + 100 11PY -0.14483 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 -0.04066 0.00000 0.00000 0.00000 + 104 12D-1 -0.04066 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 -0.03511 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 1.27542 0.00000 0.00000 0.00000 + 109 13D-1 1.27542 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.72478 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 -4.30834 0.00000 0.00000 0.00000 + 114 14D-1 -4.30834 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 -0.28002 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 1.36752 0.00000 0.00000 0.00000 + 119 15D-1 1.36752 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.21238 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.04926 0.00000 0.00000 0.00000 + 124 16F-1 0.04926 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 -0.01860 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 -0.46659 0.00000 0.00000 0.00000 + 131 17F-1 -0.46659 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.20834 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 -0.48936 0.00000 0.00000 0.00000 + 138 18F-1 -0.48936 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 -0.23615 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.03302 0.00000 0.00000 0.00000 + 145 19G-1 0.03302 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 -0.04552 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 -0.13316 0.00000 + 151 19G-4 0.00000 0.00000 -0.13316 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 -1.56524 0.00000 0.00000 0.00000 + 154 20G-1 -1.56524 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.18491 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.67745 0.00000 + 160 20G-4 0.00000 0.00000 0.67745 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.07459 0.00000 0.00000 0.00000 + 167 6PY 0.07459 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 -0.72223 0.00000 0.00000 0.00000 + 170 7PY -0.72223 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 -1.49615 0.00000 0.00000 0.00000 + 173 8PY -1.49615 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 2.02518 0.00000 0.00000 0.00000 + 176 9PY 2.02518 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 -0.00364 0.00000 0.00000 0.00000 + 180 10D-1 -0.00364 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00962 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 -0.10969 0.00000 0.00000 0.00000 + 185 11D-1 -0.10969 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.07865 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.93906 0.00000 0.00000 0.00000 + 190 12D-1 0.93906 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 -0.30766 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.01118 0.00000 0.00000 0.00000 + 195 13F-1 0.01118 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.01863 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 1.38059 0.00000 0.00000 0.00000 + 202 14F-1 1.38059 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 -0.27974 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.07459 0.00000 0.00000 0.00000 + 213 6PY 0.07459 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 -0.72223 0.00000 0.00000 0.00000 + 216 7PY -0.72223 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 -1.49615 0.00000 0.00000 0.00000 + 219 8PY -1.49615 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 2.02518 0.00000 0.00000 0.00000 + 222 9PY 2.02518 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00364 0.00000 0.00000 0.00000 + 226 10D-1 0.00364 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00962 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.10969 0.00000 0.00000 0.00000 + 231 11D-1 0.10969 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.07865 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 -0.93906 0.00000 0.00000 0.00000 + 236 12D-1 -0.93906 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 -0.30766 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.01118 0.00000 0.00000 0.00000 + 241 13F-1 0.01118 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 -0.01863 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 1.38059 0.00000 0.00000 0.00000 + 248 14F-1 1.38059 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.27974 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + (DLTG)-- (PIG)--V (PIG)--V (PHIU)-- (PHIU)-- + Eigenvalues -- 2.07971 2.09018 2.09018 2.17431 2.17431 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -0.08925 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.08925 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 -0.27595 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -0.27595 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 16.78965 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 16.78965 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 13.00691 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 13.00691 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 1.31034 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 1.31034 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.06056 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.06056 0.00000 0.00000 + 25 12D+2 -0.03511 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 -0.53173 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 -0.53173 0.00000 0.00000 + 30 13D+2 0.72478 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 -13.06332 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -13.06332 0.00000 0.00000 + 35 14D+2 -0.28002 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 -3.25525 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 -3.25525 0.00000 0.00000 + 40 15D+2 0.21238 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 -0.03184 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.03184 0.00000 0.00000 + 45 16F+2 0.01860 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.06491 + 48 16F-3 0.00000 0.00000 0.00000 -0.06491 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 2.55267 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 2.55267 0.00000 0.00000 + 52 17F+2 -0.20834 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.71288 + 55 17F-3 0.00000 0.00000 0.00000 0.71288 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.42901 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.42901 0.00000 0.00000 + 59 18F+2 0.23615 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.37664 + 62 18F-3 0.00000 0.00000 0.00000 -0.37664 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.05071 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.05071 0.00000 0.00000 + 66 19G+2 -0.04552 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.05626 + 69 19G-3 0.00000 0.00000 0.00000 0.05626 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 -0.79375 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 -0.79375 0.00000 0.00000 + 75 20G+2 0.18491 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.23697 + 78 20G-3 0.00000 0.00000 0.00000 -0.23697 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.08925 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.08925 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.27595 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.27595 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 -16.78965 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -16.78965 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 -13.00691 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -13.00691 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 -1.31034 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 -1.31034 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.06056 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.06056 0.00000 0.00000 + 105 12D+2 -0.03511 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 -0.53173 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 -0.53173 0.00000 0.00000 + 110 13D+2 0.72478 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 -13.06332 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 -13.06332 0.00000 0.00000 + 115 14D+2 -0.28002 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 -3.25525 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 -3.25525 0.00000 0.00000 + 120 15D+2 0.21238 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.03184 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.03184 0.00000 0.00000 + 125 16F+2 -0.01860 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 -0.06491 + 128 16F-3 0.00000 0.00000 0.00000 -0.06491 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 -2.55267 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -2.55267 0.00000 0.00000 + 132 17F+2 0.20834 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.71288 + 135 17F-3 0.00000 0.00000 0.00000 0.71288 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 -0.42901 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 -0.42901 0.00000 0.00000 + 139 18F+2 -0.23615 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 -0.37664 + 142 18F-3 0.00000 0.00000 0.00000 -0.37664 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.05071 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.05071 0.00000 0.00000 + 146 19G+2 -0.04552 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 -0.05626 + 149 19G-3 0.00000 0.00000 0.00000 -0.05626 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 -0.79375 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 -0.79375 0.00000 0.00000 + 155 20G+2 0.18491 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.23697 + 158 20G-3 0.00000 0.00000 0.00000 0.23697 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 -0.02321 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 -0.02321 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.07439 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.07439 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 -0.86917 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 -0.86917 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.02473 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.02473 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 -0.03495 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 -0.03495 0.00000 0.00000 + 181 10D+2 -0.00962 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.68528 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.68528 0.00000 0.00000 + 186 11D+2 0.07865 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 1.74495 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 1.74495 0.00000 0.00000 + 191 12D+2 -0.30766 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.02304 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.02304 0.00000 0.00000 + 196 13F+2 0.01863 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00174 + 199 13F-3 0.00000 0.00000 0.00000 -0.00174 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 1.64632 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 1.64632 0.00000 0.00000 + 203 14F+2 -0.27974 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.06975 + 206 14F-3 0.00000 0.00000 0.00000 0.06975 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.02321 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.02321 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 -0.07439 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -0.07439 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.86917 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.86917 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 -0.02473 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 -0.02473 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 -0.03495 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.03495 0.00000 0.00000 + 227 10D+2 -0.00962 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.68528 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.68528 0.00000 0.00000 + 232 11D+2 0.07865 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 1.74495 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 1.74495 0.00000 0.00000 + 237 12D+2 -0.30766 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 -0.02304 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 -0.02304 0.00000 0.00000 + 242 13F+2 -0.01863 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00174 + 245 13F-3 0.00000 0.00000 0.00000 -0.00174 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 -1.64632 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 -1.64632 0.00000 0.00000 + 249 14F+2 0.27974 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.06975 + 252 14F-3 0.00000 0.00000 0.00000 0.06975 0.00000 + 111 112 113 114 115 + (SGG)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 2.22490 2.22526 2.22526 2.33054 2.33054 + 1 1 C 1S 0.00112 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.02904 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.46139 0.00000 0.00000 0.00000 0.00000 + 4 4S 3.02759 0.00000 0.00000 0.00000 0.00000 + 5 5S 15.32104 0.00000 0.00000 0.00000 0.00000 + 6 6S -1.59124 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -0.02099 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.02099 0.00000 0.00000 + 9 7PZ -0.09692 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.41960 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.41960 0.00000 0.00000 + 12 8PZ 0.44686 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 5.47225 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 5.47225 0.00000 0.00000 + 15 9PZ -1.16542 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 -0.91835 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -0.91835 0.00000 0.00000 + 18 10PZ 13.30568 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.15394 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.15394 0.00000 0.00000 + 21 11PZ 0.00225 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.03527 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.04033 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 -0.04033 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.01929 + 26 12D-2 0.00000 0.00000 0.00000 0.01929 0.00000 + 27 13D 0 -0.04075 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 -0.50128 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 -0.50128 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.37036 + 31 13D-2 0.00000 0.00000 0.00000 -0.37036 0.00000 + 32 14D 0 0.76254 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 3.71319 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 3.71319 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 1.35935 + 36 14D-2 0.00000 0.00000 0.00000 1.35935 0.00000 + 37 15D 0 -2.81889 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.55554 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.55554 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.47424 + 41 15D-2 0.00000 0.00000 0.00000 -0.47424 0.00000 + 42 16F 0 0.00379 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.03242 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.03242 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.03112 + 46 16F-2 0.00000 0.00000 0.00000 0.03112 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.72920 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.41563 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.41563 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.47265 + 53 17F-2 0.00000 0.00000 0.00000 -0.47265 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 2.94246 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 -3.68506 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 -3.68506 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.84870 + 60 18F-2 0.00000 0.00000 0.00000 -0.84870 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.05267 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.02990 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.02990 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.10381 + 67 19G-2 0.00000 0.00000 0.00000 0.10381 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.32838 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.84885 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.84885 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.29110 + 76 20G-2 0.00000 0.00000 0.00000 -0.29110 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00112 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.02904 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.46139 0.00000 0.00000 0.00000 0.00000 + 84 4S 3.02759 0.00000 0.00000 0.00000 0.00000 + 85 5S 15.32104 0.00000 0.00000 0.00000 0.00000 + 86 6S -1.59124 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 -0.02099 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.02099 0.00000 0.00000 + 89 7PZ 0.09692 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.41960 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.41960 0.00000 0.00000 + 92 8PZ -0.44686 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 5.47225 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 5.47225 0.00000 0.00000 + 95 9PZ 1.16542 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 -0.91835 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -0.91835 0.00000 0.00000 + 98 10PZ -13.30568 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.15394 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.15394 0.00000 0.00000 + 101 11PZ -0.00225 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.03527 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.04033 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.04033 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 -0.01929 + 106 12D-2 0.00000 0.00000 0.00000 -0.01929 0.00000 + 107 13D 0 -0.04075 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.50128 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.50128 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.37036 + 111 13D-2 0.00000 0.00000 0.00000 0.37036 0.00000 + 112 14D 0 0.76254 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 -3.71319 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 -3.71319 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -1.35935 + 116 14D-2 0.00000 0.00000 0.00000 -1.35935 0.00000 + 117 15D 0 -2.81889 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 -0.55554 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 -0.55554 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.47424 + 121 15D-2 0.00000 0.00000 0.00000 0.47424 0.00000 + 122 16F 0 -0.00379 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.03242 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.03242 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.03112 + 126 16F-2 0.00000 0.00000 0.00000 0.03112 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.72920 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.41563 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.41563 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 -0.47265 + 133 17F-2 0.00000 0.00000 0.00000 -0.47265 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -2.94246 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 -3.68506 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 -3.68506 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.84870 + 140 18F-2 0.00000 0.00000 0.00000 -0.84870 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.05267 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 -0.02990 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 -0.02990 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 -0.10381 + 147 19G-2 0.00000 0.00000 0.00000 -0.10381 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.32838 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 -0.84885 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 -0.84885 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.29110 + 156 20G-2 0.00000 0.00000 0.00000 0.29110 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.02421 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.26682 0.00000 0.00000 0.00000 0.00000 + 163 3S -3.61344 0.00000 0.00000 0.00000 0.00000 + 164 4S -10.30366 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.11744 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.07967 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.07967 0.00000 0.00000 + 168 6PZ 0.00103 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 -0.62711 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 -0.62711 0.00000 0.00000 + 171 7PZ 0.37490 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 -0.67874 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 -0.67874 0.00000 0.00000 + 174 8PZ 0.29641 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 -0.61215 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 -0.61215 0.00000 0.00000 + 177 9PZ -4.38279 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.04318 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.03377 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.03377 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 -0.04683 + 182 10D-2 0.00000 0.00000 0.00000 -0.04683 0.00000 + 183 11D 0 -0.22441 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 -0.65610 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 -0.65610 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.38715 + 187 11D-2 0.00000 0.00000 0.00000 0.38715 0.00000 + 188 12D 0 -1.90803 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 -1.80880 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 -1.80880 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 -0.73304 + 192 12D-2 0.00000 0.00000 0.00000 -0.73304 0.00000 + 193 13F 0 0.01661 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00357 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00357 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00818 + 197 13F-2 0.00000 0.00000 0.00000 -0.00818 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -1.54503 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 -0.80574 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 -0.80574 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.09183 + 204 14F-2 0.00000 0.00000 0.00000 0.09183 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.02421 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.26682 0.00000 0.00000 0.00000 0.00000 + 209 3S -3.61344 0.00000 0.00000 0.00000 0.00000 + 210 4S -10.30366 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.11744 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.07967 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.07967 0.00000 0.00000 + 214 6PZ -0.00103 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 -0.62711 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -0.62711 0.00000 0.00000 + 217 7PZ -0.37490 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 -0.67874 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 -0.67874 0.00000 0.00000 + 220 8PZ -0.29641 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 -0.61215 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 -0.61215 0.00000 0.00000 + 223 9PZ 4.38279 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.04318 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 -0.03377 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.03377 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.04683 + 228 10D-2 0.00000 0.00000 0.00000 0.04683 0.00000 + 229 11D 0 -0.22441 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.65610 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.65610 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 -0.38715 + 233 11D-2 0.00000 0.00000 0.00000 -0.38715 0.00000 + 234 12D 0 -1.90803 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 1.80880 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 1.80880 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.73304 + 238 12D-2 0.00000 0.00000 0.00000 0.73304 0.00000 + 239 13F 0 -0.01661 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00357 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00357 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00818 + 243 13F-2 0.00000 0.00000 0.00000 -0.00818 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 1.54503 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 -0.80574 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 -0.80574 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.09183 + 250 14F-2 0.00000 0.00000 0.00000 0.09183 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 117 118 119 120 + (PIG)--V (PIG)--V V V (SGG)--V + Eigenvalues -- 2.38233 2.38233 2.38629 2.38629 2.40156 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01073 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.13785 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.96436 + 4 4S 0.00000 0.00000 0.00000 0.00000 15.54229 + 5 5S 0.00000 0.00000 0.00000 0.00000 -5.82430 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.82544 + 7 7PX 0.00542 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00542 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02346 + 10 8PX 0.07137 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.07137 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.19076 + 13 9PX -2.91494 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -2.91494 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 7.07458 + 16 10PX 0.52599 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.52599 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 2.25196 + 19 11PX 0.26608 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.26608 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.51101 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.03076 + 23 12D+1 0.07440 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.07440 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.95265 + 28 13D+1 -0.48770 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -0.48770 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -7.67664 + 33 14D+1 6.99539 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 6.99539 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -1.91609 + 38 15D+1 -0.24938 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 -0.24938 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.04140 + 43 16F+1 0.00539 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00539 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.25376 + 50 17F+1 1.02716 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 1.02716 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.40756 + 57 18F+1 0.75244 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.75244 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.01416 + 64 19G+1 -0.14926 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.14926 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 -0.15215 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 -0.15215 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.82951 + 73 20G+1 0.54731 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.54731 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.96516 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.96516 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01073 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.13785 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.96436 + 84 4S 0.00000 0.00000 0.00000 0.00000 15.54229 + 85 5S 0.00000 0.00000 0.00000 0.00000 -5.82430 + 86 6S 0.00000 0.00000 0.00000 0.00000 -0.82544 + 87 7PX -0.00542 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.00542 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.02346 + 90 8PX -0.07137 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -0.07137 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 1.19076 + 93 9PX 2.91494 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 2.91494 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 -7.07458 + 96 10PX -0.52599 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -0.52599 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 -2.25196 + 99 11PX -0.26608 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 -0.26608 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -0.51101 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.03076 + 103 12D+1 0.07440 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.07440 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.95265 + 108 13D+1 -0.48770 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 -0.48770 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 -7.67664 + 113 14D+1 6.99539 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 6.99539 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 -1.91609 + 118 15D+1 -0.24938 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 -0.24938 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 -0.04140 + 123 16F+1 -0.00539 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.00539 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 -0.25376 + 130 17F+1 -1.02716 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -1.02716 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.40756 + 137 18F+1 -0.75244 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -0.75244 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 -0.01416 + 144 19G+1 -0.14926 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.14926 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.15215 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.15215 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 -0.82951 + 153 20G+1 0.54731 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.54731 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.96516 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 -0.96516 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00453 + 162 2S 0.00000 0.00000 0.00000 0.00000 1.43717 + 163 3S 0.00000 0.00000 0.00000 0.00000 -3.38444 + 164 4S 0.00000 0.00000 0.00000 0.00000 1.25561 + 165 5S 0.00000 0.00000 0.00000 0.00000 -0.08117 + 166 6PX 0.01803 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.01803 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.03664 + 169 7PX -0.09287 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 -0.09287 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 -0.16730 + 172 8PX 4.73448 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 4.73448 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 -5.69625 + 175 9PX 0.17044 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.17044 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 -0.83088 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.01333 + 179 10D+1 -0.01035 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.01035 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 -0.50126 + 184 11D+1 0.08512 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.08512 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 -0.45564 + 189 12D+1 0.11471 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.11471 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 -0.04636 + 194 13F+1 0.00533 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00533 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 1.15893 + 201 14F+1 -1.20930 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 -1.20930 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00453 + 208 2S 0.00000 0.00000 0.00000 0.00000 1.43717 + 209 3S 0.00000 0.00000 0.00000 0.00000 -3.38444 + 210 4S 0.00000 0.00000 0.00000 0.00000 1.25561 + 211 5S 0.00000 0.00000 0.00000 0.00000 -0.08117 + 212 6PX -0.01803 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.01803 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03664 + 215 7PX 0.09287 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.09287 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.16730 + 218 8PX -4.73448 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 -4.73448 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 5.69625 + 221 9PX -0.17044 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 -0.17044 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.83088 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.01333 + 225 10D+1 -0.01035 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.01035 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 -0.50126 + 230 11D+1 0.08512 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.08512 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 -0.45564 + 235 12D+1 0.11471 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.11471 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.04636 + 240 13F+1 -0.00533 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00533 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 -1.15893 + 247 14F+1 1.20930 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 1.20930 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 122 123 124 125 + (PHIG)-- (PHIG)-- (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 2.40429 2.40429 2.41272 2.41506 2.41506 + 1 1 C 1S 0.00000 0.00000 0.04174 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.04895 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.18738 0.00000 0.00000 + 4 4S 0.00000 0.00000 -9.48927 0.00000 0.00000 + 5 5S 0.00000 0.00000 95.91488 0.00000 0.00000 + 6 6S 0.00000 0.00000 42.36495 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.11980 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.23417 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -1.58759 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 20.97103 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -7.09859 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.01507 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00889 + 26 12D-2 0.00000 0.00000 0.00000 0.00889 0.00000 + 27 13D 0 0.00000 0.00000 -0.19448 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.26530 + 31 13D-2 0.00000 0.00000 0.00000 -0.26530 0.00000 + 32 14D 0 0.00000 0.00000 8.39741 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 2.10674 + 36 14D-2 0.00000 0.00000 0.00000 2.10674 0.00000 + 37 15D 0 0.00000 0.00000 5.24434 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.07567 + 41 15D-2 0.00000 0.00000 0.00000 0.07567 0.00000 + 42 16F 0 0.00000 0.00000 0.03435 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.03480 + 46 16F-2 0.00000 0.00000 0.00000 0.03480 0.00000 + 47 16F+3 0.00000 -0.05532 0.00000 0.00000 0.00000 + 48 16F-3 -0.05532 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.30354 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.45538 + 53 17F-2 0.00000 0.00000 0.00000 -0.45538 0.00000 + 54 17F+3 0.00000 0.64798 0.00000 0.00000 0.00000 + 55 17F-3 0.64798 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 13.78393 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 1.87663 + 60 18F-2 0.00000 0.00000 0.00000 1.87663 0.00000 + 61 18F+3 0.00000 -0.64812 0.00000 0.00000 0.00000 + 62 18F-3 -0.64812 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.03974 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.03067 + 67 19G-2 0.00000 0.00000 0.00000 0.03067 0.00000 + 68 19G+3 0.00000 -0.10258 0.00000 0.00000 0.00000 + 69 19G-3 -0.10258 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.52819 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.20760 + 76 20G-2 0.00000 0.00000 0.00000 -0.20760 0.00000 + 77 20G+3 0.00000 0.85451 0.00000 0.00000 0.00000 + 78 20G-3 0.85451 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.04174 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.04895 0.00000 0.00000 + 83 3S 0.00000 0.00000 -1.18738 0.00000 0.00000 + 84 4S 0.00000 0.00000 9.48927 0.00000 0.00000 + 85 5S 0.00000 0.00000 -95.91488 0.00000 0.00000 + 86 6S 0.00000 0.00000 -42.36495 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 -0.11980 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -0.23417 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -1.58759 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 20.97103 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -7.09859 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.01507 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00889 + 106 12D-2 0.00000 0.00000 0.00000 0.00889 0.00000 + 107 13D 0 0.00000 0.00000 0.19448 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 -0.26530 + 111 13D-2 0.00000 0.00000 0.00000 -0.26530 0.00000 + 112 14D 0 0.00000 0.00000 -8.39741 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 2.10674 + 116 14D-2 0.00000 0.00000 0.00000 2.10674 0.00000 + 117 15D 0 0.00000 0.00000 -5.24434 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.07567 + 121 15D-2 0.00000 0.00000 0.00000 0.07567 0.00000 + 122 16F 0 0.00000 0.00000 0.03435 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 -0.03480 + 126 16F-2 0.00000 0.00000 0.00000 -0.03480 0.00000 + 127 16F+3 0.00000 0.05532 0.00000 0.00000 0.00000 + 128 16F-3 0.05532 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.30354 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.45538 + 133 17F-2 0.00000 0.00000 0.00000 0.45538 0.00000 + 134 17F+3 0.00000 -0.64798 0.00000 0.00000 0.00000 + 135 17F-3 -0.64798 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 13.78393 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -1.87663 + 140 18F-2 0.00000 0.00000 0.00000 -1.87663 0.00000 + 141 18F+3 0.00000 0.64812 0.00000 0.00000 0.00000 + 142 18F-3 0.64812 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.03974 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.03067 + 147 19G-2 0.00000 0.00000 0.00000 0.03067 0.00000 + 148 19G+3 0.00000 -0.10258 0.00000 0.00000 0.00000 + 149 19G-3 -0.10258 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.52819 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 -0.20760 + 156 20G-2 0.00000 0.00000 0.00000 -0.20760 0.00000 + 157 20G+3 0.00000 0.85451 0.00000 0.00000 0.00000 + 158 20G-3 0.85451 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00308 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.12372 0.00000 0.00000 + 163 3S 0.00000 0.00000 31.58784 0.00000 0.00000 + 164 4S 0.00000 0.00000 49.49800 0.00000 0.00000 + 165 5S 0.00000 0.00000 -2.93258 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 -0.03268 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.06549 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 -0.30246 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 7.82212 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 -0.03150 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.03133 + 182 10D-2 0.00000 0.00000 0.00000 0.03133 0.00000 + 183 11D 0 0.00000 0.00000 0.21251 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 -0.24629 + 187 11D-2 0.00000 0.00000 0.00000 -0.24629 0.00000 + 188 12D 0 0.00000 0.00000 1.27608 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 -1.81342 + 192 12D-2 0.00000 0.00000 0.00000 -1.81342 0.00000 + 193 13F 0 0.00000 0.00000 -0.03562 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.04290 + 197 13F-2 0.00000 0.00000 0.00000 0.04290 0.00000 + 198 13F+3 0.00000 0.00191 0.00000 0.00000 0.00000 + 199 13F-3 0.00191 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 1.80945 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 -0.83716 + 204 14F-2 0.00000 0.00000 0.00000 -0.83716 0.00000 + 205 14F+3 0.00000 0.33750 0.00000 0.00000 0.00000 + 206 14F-3 0.33750 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00308 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.12372 0.00000 0.00000 + 209 3S 0.00000 0.00000 -31.58784 0.00000 0.00000 + 210 4S 0.00000 0.00000 -49.49800 0.00000 0.00000 + 211 5S 0.00000 0.00000 2.93258 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 -0.03268 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.06549 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 -0.30246 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 7.82212 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.03150 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.03133 + 228 10D-2 0.00000 0.00000 0.00000 0.03133 0.00000 + 229 11D 0 0.00000 0.00000 -0.21251 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 -0.24629 + 233 11D-2 0.00000 0.00000 0.00000 -0.24629 0.00000 + 234 12D 0 0.00000 0.00000 -1.27608 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 -1.81342 + 238 12D-2 0.00000 0.00000 0.00000 -1.81342 0.00000 + 239 13F 0 0.00000 0.00000 -0.03562 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 -0.04290 + 243 13F-2 0.00000 0.00000 0.00000 -0.04290 0.00000 + 244 13F+3 0.00000 -0.00191 0.00000 0.00000 0.00000 + 245 13F-3 -0.00191 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 1.80945 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.83716 + 250 14F-2 0.00000 0.00000 0.00000 0.83716 0.00000 + 251 14F+3 0.00000 -0.33750 0.00000 0.00000 0.00000 + 252 14F-3 -0.33750 0.00000 0.00000 0.00000 0.00000 + 126 127 128 129 130 + (PIG)--V (PIG)--V (DLTU)-- (DLTU)-- (PIU)--V + Eigenvalues -- 2.50587 2.50587 2.60848 2.60848 2.66329 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX -0.12911 0.00000 0.00000 0.00000 0.06914 + 8 7PY 0.00000 -0.12911 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX -1.15683 0.00000 0.00000 0.00000 -0.08479 + 11 8PY 0.00000 -1.15683 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 8.39358 0.00000 0.00000 0.00000 -3.85055 + 14 9PY 0.00000 8.39358 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 12.52357 0.00000 0.00000 0.00000 -3.31239 + 17 10PY 0.00000 12.52357 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.94015 0.00000 0.00000 0.00000 -0.12703 + 20 11PY 0.00000 0.94015 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.08918 0.00000 0.00000 0.00000 0.02982 + 24 12D-1 0.00000 0.08918 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.03683 0.00000 + 26 12D-2 0.00000 0.00000 -0.03683 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 -0.96672 0.00000 0.00000 0.00000 -0.33656 + 29 13D-1 0.00000 -0.96672 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.27391 0.00000 + 31 13D-2 0.00000 0.00000 -0.27391 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 -7.78412 0.00000 0.00000 0.00000 -3.87170 + 34 14D-1 0.00000 -7.78412 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 7.62343 0.00000 + 36 14D-2 0.00000 0.00000 7.62343 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 -4.77880 0.00000 0.00000 0.00000 -1.39470 + 39 15D-1 0.00000 -4.77880 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.47534 0.00000 + 41 15D-2 0.00000 0.00000 0.47534 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.03336 0.00000 0.00000 0.00000 0.00840 + 44 16F-1 0.00000 0.03336 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.07689 0.00000 + 46 16F-2 0.00000 0.00000 0.07689 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.54600 0.00000 0.00000 0.00000 -0.68775 + 51 17F-1 0.00000 0.54600 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -1.79026 0.00000 + 53 17F-2 0.00000 0.00000 -1.79026 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 2.87829 0.00000 0.00000 0.00000 -0.52805 + 58 18F-1 0.00000 2.87829 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -5.97182 0.00000 + 60 18F-2 0.00000 0.00000 -5.97182 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 -0.06396 0.00000 0.00000 0.00000 0.05584 + 65 19G-1 0.00000 -0.06396 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 -0.01546 0.00000 + 67 19G-2 0.00000 0.00000 -0.01546 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 -0.43985 0.00000 0.00000 0.00000 -1.26078 + 74 20G-1 0.00000 -0.43985 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 1.61909 0.00000 + 76 20G-2 0.00000 0.00000 1.61909 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.12911 0.00000 0.00000 0.00000 0.06914 + 88 7PY 0.00000 0.12911 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 1.15683 0.00000 0.00000 0.00000 -0.08479 + 91 8PY 0.00000 1.15683 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX -8.39358 0.00000 0.00000 0.00000 -3.85055 + 94 9PY 0.00000 -8.39358 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX -12.52357 0.00000 0.00000 0.00000 -3.31239 + 97 10PY 0.00000 -12.52357 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX -0.94015 0.00000 0.00000 0.00000 -0.12703 + 100 11PY 0.00000 -0.94015 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.08918 0.00000 0.00000 0.00000 -0.02982 + 104 12D-1 0.00000 0.08918 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.03683 0.00000 + 106 12D-2 0.00000 0.00000 0.03683 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 -0.96672 0.00000 0.00000 0.00000 0.33656 + 109 13D-1 0.00000 -0.96672 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.27391 0.00000 + 111 13D-2 0.00000 0.00000 0.27391 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 -7.78412 0.00000 0.00000 0.00000 3.87170 + 114 14D-1 0.00000 -7.78412 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -7.62343 0.00000 + 116 14D-2 0.00000 0.00000 -7.62343 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 -4.77880 0.00000 0.00000 0.00000 1.39470 + 119 15D-1 0.00000 -4.77880 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -0.47534 0.00000 + 121 15D-2 0.00000 0.00000 -0.47534 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 -0.03336 0.00000 0.00000 0.00000 0.00840 + 124 16F-1 0.00000 -0.03336 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.07689 0.00000 + 126 16F-2 0.00000 0.00000 0.07689 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 -0.54600 0.00000 0.00000 0.00000 -0.68775 + 131 17F-1 0.00000 -0.54600 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 -1.79026 0.00000 + 133 17F-2 0.00000 0.00000 -1.79026 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 -2.87829 0.00000 0.00000 0.00000 -0.52805 + 138 18F-1 0.00000 -2.87829 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -5.97182 0.00000 + 140 18F-2 0.00000 0.00000 -5.97182 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 -0.06396 0.00000 0.00000 0.00000 -0.05584 + 145 19G-1 0.00000 -0.06396 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.01546 0.00000 + 147 19G-2 0.00000 0.00000 0.01546 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 -0.43985 0.00000 0.00000 0.00000 1.26078 + 154 20G-1 0.00000 -0.43985 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -1.61909 0.00000 + 156 20G-2 0.00000 0.00000 -1.61909 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00797 0.00000 0.00000 0.00000 0.02192 + 167 6PY 0.00000 0.00797 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX -0.07394 0.00000 0.00000 0.00000 -0.19287 + 170 7PY 0.00000 -0.07394 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX -0.63089 0.00000 0.00000 0.00000 5.52926 + 173 8PY 0.00000 -0.63089 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX -3.19709 0.00000 0.00000 0.00000 2.71527 + 176 9PY 0.00000 -3.19709 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 -0.01569 0.00000 0.00000 0.00000 -0.02249 + 180 10D-1 0.00000 -0.01569 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 -0.03116 0.00000 + 182 10D-2 0.00000 0.00000 -0.03116 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 -0.02317 0.00000 0.00000 0.00000 0.56034 + 185 11D-1 0.00000 -0.02317 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.43994 0.00000 + 187 11D-2 0.00000 0.00000 0.43994 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 -2.06326 0.00000 0.00000 0.00000 1.57865 + 190 12D-1 0.00000 -2.06326 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -2.62730 0.00000 + 192 12D-2 0.00000 0.00000 -2.62730 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 -0.00292 0.00000 0.00000 0.00000 0.03461 + 195 13F-1 0.00000 -0.00292 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.05216 0.00000 + 197 13F-2 0.00000 0.00000 0.05216 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 -0.82690 0.00000 0.00000 0.00000 -0.06583 + 202 14F-1 0.00000 -0.82690 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 -0.80041 0.00000 + 204 14F-2 0.00000 0.00000 -0.80041 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX -0.00797 0.00000 0.00000 0.00000 0.02192 + 213 6PY 0.00000 -0.00797 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.07394 0.00000 0.00000 0.00000 -0.19287 + 216 7PY 0.00000 0.07394 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.63089 0.00000 0.00000 0.00000 5.52926 + 219 8PY 0.00000 0.63089 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 3.19709 0.00000 0.00000 0.00000 2.71527 + 222 9PY 0.00000 3.19709 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 -0.01569 0.00000 0.00000 0.00000 0.02249 + 226 10D-1 0.00000 -0.01569 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.03116 0.00000 + 228 10D-2 0.00000 0.00000 0.03116 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 -0.02317 0.00000 0.00000 0.00000 -0.56034 + 231 11D-1 0.00000 -0.02317 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 -0.43994 0.00000 + 233 11D-2 0.00000 0.00000 -0.43994 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 -2.06326 0.00000 0.00000 0.00000 -1.57865 + 236 12D-1 0.00000 -2.06326 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 2.62730 0.00000 + 238 12D-2 0.00000 0.00000 2.62730 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00292 0.00000 0.00000 0.00000 0.03461 + 241 13F-1 0.00000 0.00292 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.05216 0.00000 + 243 13F-2 0.00000 0.00000 0.05216 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.82690 0.00000 0.00000 0.00000 -0.06583 + 248 14F-1 0.00000 0.82690 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 -0.80041 0.00000 + 250 14F-2 0.00000 0.00000 -0.80041 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 132 133 134 135 + (PIU)--V (PHIU)-- (PHIU)-- (SGU)--V (SGG)--V + Eigenvalues -- 2.66329 2.71772 2.71772 2.77331 2.79576 + 1 1 C 1S 0.00000 0.00000 0.00000 0.05765 -0.00557 + 2 2S 0.00000 0.00000 0.00000 -0.10163 -0.10307 + 3 3S 0.00000 0.00000 0.00000 0.79383 -2.42307 + 4 4S 0.00000 0.00000 0.00000 13.74968 0.04661 + 5 5S 0.00000 0.00000 0.00000 120.37316 41.63722 + 6 6S 0.00000 0.00000 0.00000 31.15200 2.61829 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.06914 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.17073 -0.09331 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY -0.08479 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.01047 -0.54817 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY -3.85055 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -40.56015 8.75720 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY -3.31239 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -27.25982 21.01674 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY -0.12703 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -4.94090 0.40404 + 22 12D 0 0.00000 0.00000 0.00000 -0.07148 -0.11719 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.02982 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.67724 0.13785 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 -0.33656 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 14.69940 9.51775 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 -3.87170 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 5.95613 0.15869 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 -1.39470 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.01992 0.06897 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00840 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.04843 0.00000 0.00000 + 48 16F-3 0.00000 -0.04843 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -2.03497 0.23601 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 -0.68775 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.66620 0.00000 0.00000 + 55 17F-3 0.00000 0.66620 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 6.01031 1.90157 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 -0.52805 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.03842 0.00000 0.00000 + 62 18F-3 0.00000 0.03842 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.09270 0.07377 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.05584 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.13332 0.00000 0.00000 + 69 19G-3 0.00000 -0.13332 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 2.12667 0.57939 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -1.26078 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.91555 0.00000 0.00000 + 78 20G-3 0.00000 0.91555 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 -0.05765 -0.00557 + 82 2S 0.00000 0.00000 0.00000 0.10163 -0.10307 + 83 3S 0.00000 0.00000 0.00000 -0.79383 -2.42307 + 84 4S 0.00000 0.00000 0.00000 -13.74968 0.04661 + 85 5S 0.00000 0.00000 0.00000-120.37316 41.63722 + 86 6S 0.00000 0.00000 0.00000 -31.15200 2.61829 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.06914 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.17073 0.09331 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY -0.08479 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 -0.01047 0.54817 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY -3.85055 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 -40.56015 -8.75720 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY -3.31239 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -27.25982 -21.01674 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY -0.12703 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -4.94090 -0.40404 + 102 12D 0 0.00000 0.00000 0.00000 0.07148 -0.11719 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 -0.02982 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -0.67724 0.13785 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.33656 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 -14.69940 9.51775 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 3.87170 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 -5.95613 0.15869 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 1.39470 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.01992 -0.06897 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00840 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.04843 0.00000 0.00000 + 128 16F-3 0.00000 -0.04843 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 -2.03497 -0.23601 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 -0.68775 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.66620 0.00000 0.00000 + 135 17F-3 0.00000 0.66620 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 6.01031 -1.90157 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -0.52805 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.03842 0.00000 0.00000 + 142 18F-3 0.00000 0.03842 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.09270 0.07377 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 -0.05584 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.13332 0.00000 0.00000 + 149 19G-3 0.00000 0.13332 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 -2.12667 0.57939 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 1.26078 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -0.91555 0.00000 0.00000 + 158 20G-3 0.00000 -0.91555 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 -0.01536 0.05857 + 162 2S 0.00000 0.00000 0.00000 0.91827 -0.95428 + 163 3S 0.00000 0.00000 0.00000 0.36556 -22.80193 + 164 4S 0.00000 0.00000 0.00000 4.53546 -27.83386 + 165 5S 0.00000 0.00000 0.00000 -2.14780 -0.53242 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.02192 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.02450 0.09265 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY -0.19287 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.21181 -1.44632 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 5.52926 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 -11.71407 -2.62345 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 2.71527 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 -2.66443 -5.03692 + 178 10D 0 0.00000 0.00000 0.00000 0.01970 -0.04606 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.02249 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.60285 -0.18319 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.56034 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -1.64007 1.42825 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 1.57865 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 -0.01745 -0.01402 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.03461 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.01237 0.00000 0.00000 + 199 13F-3 0.00000 0.01237 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 1.27192 0.35737 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.06583 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.65785 0.00000 0.00000 + 206 14F-3 0.00000 -0.65785 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.01536 0.05857 + 208 2S 0.00000 0.00000 0.00000 -0.91827 -0.95428 + 209 3S 0.00000 0.00000 0.00000 -0.36556 -22.80193 + 210 4S 0.00000 0.00000 0.00000 -4.53546 -27.83386 + 211 5S 0.00000 0.00000 0.00000 2.14780 -0.53242 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.02192 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.02450 -0.09265 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.19287 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.21181 1.44632 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 5.52926 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 -11.71407 2.62345 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 2.71527 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 -2.66443 5.03692 + 224 10D 0 0.00000 0.00000 0.00000 -0.01970 -0.04606 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.02249 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.60285 -0.18319 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.56034 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 1.64007 1.42825 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -1.57865 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.01745 0.01402 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.03461 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.01237 0.00000 0.00000 + 245 13F-3 0.00000 0.01237 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 1.27192 -0.35737 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.06583 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 -0.65785 0.00000 0.00000 + 252 14F-3 0.00000 -0.65785 0.00000 0.00000 0.00000 + 136 137 138 139 140 + (SGG)--V (PIG)--V (PIG)--V (SGU)--V (DLTG)-- + Eigenvalues -- 2.92456 3.06462 3.06462 3.07947 3.17326 + 1 1 C 1S -0.07571 0.00000 0.00000 0.07254 0.00000 + 2 2S 0.21833 0.00000 0.00000 -0.19335 0.00000 + 3 3S 2.10976 0.00000 0.00000 -9.03862 0.00000 + 4 4S -23.12356 0.00000 0.00000 62.17781 0.00000 + 5 5S -18.40037 0.00000 0.00000 38.61668 0.00000 + 6 6S -1.91408 0.00000 0.00000 13.70874 0.00000 + 7 7PX 0.00000 0.01969 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.01969 0.00000 0.00000 + 9 7PZ 0.09095 0.00000 0.00000 0.02339 0.00000 + 10 8PX 0.00000 -0.64768 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -0.64768 0.00000 0.00000 + 12 8PZ 0.42654 0.00000 0.00000 -0.81437 0.00000 + 13 9PX 0.00000 0.68507 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.68507 0.00000 0.00000 + 15 9PZ -20.47973 0.00000 0.00000 1.86254 0.00000 + 16 10PX 0.00000 -1.91514 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -1.91514 0.00000 0.00000 + 18 10PZ -2.11431 0.00000 0.00000 -30.27799 0.00000 + 19 11PX 0.00000 0.32063 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.32063 0.00000 0.00000 + 21 11PZ 0.69103 0.00000 0.00000 -2.56291 0.00000 + 22 12D 0 0.07105 0.00000 0.00000 -0.20654 0.00000 + 23 12D+1 0.00000 -0.10737 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 -0.10737 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.04520 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -1.58407 0.00000 0.00000 6.14517 0.00000 + 28 13D+1 0.00000 1.05122 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 1.05122 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.94876 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -5.86477 0.00000 0.00000 9.04548 0.00000 + 33 14D+1 0.00000 11.76264 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 11.76264 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.59550 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -1.46339 0.00000 0.00000 2.39351 0.00000 + 38 15D+1 0.00000 2.21072 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 2.21072 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.04312 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.13237 0.00000 0.00000 -0.06301 0.00000 + 43 16F+1 0.00000 -0.02002 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.02002 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.03175 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -1.02176 0.00000 0.00000 -0.29276 0.00000 + 50 17F+1 0.00000 1.27742 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 1.27742 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.59255 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.28682 0.00000 0.00000 -7.50462 0.00000 + 57 18F+1 0.00000 1.03234 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 1.03234 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.48771 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.20544 0.00000 0.00000 0.55176 0.00000 + 64 19G+1 0.00000 0.11521 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.11521 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.09634 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 1.12958 0.00000 0.00000 -1.23392 0.00000 + 73 20G+1 0.00000 1.81896 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 1.81896 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.69374 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.07571 0.00000 0.00000 -0.07254 0.00000 + 82 2S 0.21833 0.00000 0.00000 0.19335 0.00000 + 83 3S 2.10976 0.00000 0.00000 9.03862 0.00000 + 84 4S -23.12356 0.00000 0.00000 -62.17781 0.00000 + 85 5S -18.40037 0.00000 0.00000 -38.61668 0.00000 + 86 6S -1.91408 0.00000 0.00000 -13.70874 0.00000 + 87 7PX 0.00000 -0.01969 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.01969 0.00000 0.00000 + 89 7PZ -0.09095 0.00000 0.00000 0.02339 0.00000 + 90 8PX 0.00000 0.64768 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.64768 0.00000 0.00000 + 92 8PZ -0.42654 0.00000 0.00000 -0.81437 0.00000 + 93 9PX 0.00000 -0.68507 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -0.68507 0.00000 0.00000 + 95 9PZ 20.47973 0.00000 0.00000 1.86254 0.00000 + 96 10PX 0.00000 1.91514 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 1.91514 0.00000 0.00000 + 98 10PZ 2.11431 0.00000 0.00000 -30.27799 0.00000 + 99 11PX 0.00000 -0.32063 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 -0.32063 0.00000 0.00000 + 101 11PZ -0.69103 0.00000 0.00000 -2.56291 0.00000 + 102 12D 0 0.07105 0.00000 0.00000 0.20654 0.00000 + 103 12D+1 0.00000 -0.10737 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 -0.10737 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 -0.04520 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -1.58407 0.00000 0.00000 -6.14517 0.00000 + 108 13D+1 0.00000 1.05122 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 1.05122 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.94876 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -5.86477 0.00000 0.00000 -9.04548 0.00000 + 113 14D+1 0.00000 11.76264 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 11.76264 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.59550 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -1.46339 0.00000 0.00000 -2.39351 0.00000 + 118 15D+1 0.00000 2.21072 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 2.21072 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.04312 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.13237 0.00000 0.00000 -0.06301 0.00000 + 123 16F+1 0.00000 0.02002 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.02002 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.03175 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 1.02176 0.00000 0.00000 -0.29276 0.00000 + 130 17F+1 0.00000 -1.27742 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -1.27742 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 -0.59255 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.28682 0.00000 0.00000 -7.50462 0.00000 + 137 18F+1 0.00000 -1.03234 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 -1.03234 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.48771 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.20544 0.00000 0.00000 -0.55176 0.00000 + 144 19G+1 0.00000 0.11521 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.11521 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.09634 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 1.12958 0.00000 0.00000 1.23392 0.00000 + 153 20G+1 0.00000 1.81896 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 1.81896 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 -0.69374 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.05152 0.00000 0.00000 -0.09212 0.00000 + 162 2S -0.38576 0.00000 0.00000 -0.21500 0.00000 + 163 3S 33.59906 0.00000 0.00000 24.10836 0.00000 + 164 4S 12.50351 0.00000 0.00000 -15.54943 0.00000 + 165 5S 0.25516 0.00000 0.00000 -1.26299 0.00000 + 166 6PX 0.00000 -0.04358 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 -0.04358 0.00000 0.00000 + 168 6PZ -0.08230 0.00000 0.00000 -0.11526 0.00000 + 169 7PX 0.00000 0.29987 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.29987 0.00000 0.00000 + 171 7PZ 1.07575 0.00000 0.00000 2.57343 0.00000 + 172 8PX 0.00000 10.41127 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 10.41127 0.00000 0.00000 + 174 8PZ 16.45912 0.00000 0.00000 17.01921 0.00000 + 175 9PX 0.00000 3.40907 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 3.40907 0.00000 0.00000 + 177 9PZ 3.22730 0.00000 0.00000 -3.76436 0.00000 + 178 10D 0 -0.01057 0.00000 0.00000 0.08837 0.00000 + 179 10D+1 0.00000 -0.07789 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 -0.07789 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.03660 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 1.81082 0.00000 0.00000 2.33683 0.00000 + 184 11D+1 0.00000 2.03414 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 2.03414 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 -0.37631 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 1.56872 0.00000 0.00000 -0.10224 0.00000 + 189 12D+1 0.00000 2.37876 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 2.37876 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 -0.65165 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.10858 0.00000 0.00000 0.16060 0.00000 + 194 13F+1 0.00000 0.13087 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.13087 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.01779 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.50216 0.00000 0.00000 -1.47843 0.00000 + 201 14F+1 0.00000 -0.00837 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 -0.00837 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 -0.77400 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.05152 0.00000 0.00000 0.09212 0.00000 + 208 2S -0.38576 0.00000 0.00000 0.21500 0.00000 + 209 3S 33.59906 0.00000 0.00000 -24.10836 0.00000 + 210 4S 12.50351 0.00000 0.00000 15.54943 0.00000 + 211 5S 0.25516 0.00000 0.00000 1.26299 0.00000 + 212 6PX 0.00000 0.04358 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.04358 0.00000 0.00000 + 214 6PZ 0.08230 0.00000 0.00000 -0.11526 0.00000 + 215 7PX 0.00000 -0.29987 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -0.29987 0.00000 0.00000 + 217 7PZ -1.07575 0.00000 0.00000 2.57343 0.00000 + 218 8PX 0.00000 -10.41127 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 -10.41127 0.00000 0.00000 + 220 8PZ -16.45912 0.00000 0.00000 17.01921 0.00000 + 221 9PX 0.00000 -3.40907 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 -3.40907 0.00000 0.00000 + 223 9PZ -3.22730 0.00000 0.00000 -3.76436 0.00000 + 224 10D 0 -0.01057 0.00000 0.00000 -0.08837 0.00000 + 225 10D+1 0.00000 -0.07789 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.07789 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.03660 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 1.81082 0.00000 0.00000 -2.33683 0.00000 + 230 11D+1 0.00000 2.03414 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 2.03414 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 -0.37631 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 1.56872 0.00000 0.00000 0.10224 0.00000 + 235 12D+1 0.00000 2.37876 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 2.37876 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 -0.65165 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.10858 0.00000 0.00000 0.16060 0.00000 + 240 13F+1 0.00000 -0.13087 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 -0.13087 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 -0.01779 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.50216 0.00000 0.00000 -1.47843 0.00000 + 247 14F+1 0.00000 0.00837 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00837 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.77400 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 142 143 144 145 + (DLTG)-- (SGU)--V (PHIG)-- (PHIG)-- (PIU)--V + Eigenvalues -- 3.17326 3.35344 3.36052 3.36052 3.50871 + 1 1 C 1S 0.00000 -0.01118 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.02786 0.00000 0.00000 0.00000 + 3 3S 0.00000 5.45722 0.00000 0.00000 0.00000 + 4 4S 0.00000 -65.00932 0.00000 0.00000 0.00000 + 5 5S 0.00000 -46.75321 0.00000 0.00000 0.00000 + 6 6S 0.00000 61.21828 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.12114 + 9 7PZ 0.00000 0.08544 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.97976 + 12 8PZ 0.00000 -2.08501 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 5.35123 + 15 9PZ 0.00000 56.93435 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.15334 + 18 10PZ 0.00000 114.20986 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.09800 + 21 11PZ 0.00000 -9.88206 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.09848 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00846 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 -0.04520 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -5.08109 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.24856 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.94876 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.27012 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 4.08403 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.59550 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 6.04145 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.09830 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.04312 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.02243 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.07730 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 -0.03175 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.06210 0.00000 + 48 16F-3 0.00000 0.00000 0.06210 0.00000 0.00000 + 49 17F 0 0.00000 1.94149 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.48336 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.59255 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -1.30587 0.00000 + 55 17F-3 0.00000 0.00000 -1.30587 0.00000 0.00000 + 56 18F 0 0.00000 8.68708 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -1.39110 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.48771 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00203 0.00000 + 62 18F-3 0.00000 0.00000 0.00203 0.00000 0.00000 + 63 19G 0 0.00000 -0.09282 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00382 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.09634 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 -0.16751 0.00000 + 69 19G-3 0.00000 0.00000 -0.16751 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 2.05845 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 1.17620 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 -0.69374 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 2.08660 0.00000 + 78 20G-3 0.00000 0.00000 2.08660 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.01118 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.02786 0.00000 0.00000 0.00000 + 83 3S 0.00000 -5.45722 0.00000 0.00000 0.00000 + 84 4S 0.00000 65.00932 0.00000 0.00000 0.00000 + 85 5S 0.00000 46.75321 0.00000 0.00000 0.00000 + 86 6S 0.00000 -61.21828 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.12114 + 89 7PZ 0.00000 0.08544 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.97976 + 92 8PZ 0.00000 -2.08501 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 5.35123 + 95 9PZ 0.00000 56.93435 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -0.15334 + 98 10PZ 0.00000 114.20986 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.09800 + 101 11PZ 0.00000 -9.88206 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 -0.09848 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00846 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 -0.04520 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 5.08109 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 -0.24856 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.94876 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.27012 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -4.08403 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.59550 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -6.04145 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.09830 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.04312 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.02243 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.07730 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.03175 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 -0.06210 0.00000 + 128 16F-3 0.00000 0.00000 -0.06210 0.00000 0.00000 + 129 17F 0 0.00000 1.94149 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -0.48336 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 -0.59255 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 1.30587 0.00000 + 135 17F-3 0.00000 0.00000 1.30587 0.00000 0.00000 + 136 18F 0 0.00000 8.68708 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -1.39110 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 -0.48771 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 -0.00203 0.00000 + 142 18F-3 0.00000 0.00000 -0.00203 0.00000 0.00000 + 143 19G 0 0.00000 0.09282 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 -0.00382 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.09634 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 -0.16751 0.00000 + 149 19G-3 0.00000 0.00000 -0.16751 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -2.05845 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 -1.17620 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 -0.69374 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 2.08660 0.00000 + 158 20G-3 0.00000 0.00000 2.08660 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00651 0.00000 0.00000 0.00000 + 162 2S 0.00000 3.79178 0.00000 0.00000 0.00000 + 163 3S 0.00000 35.57994 0.00000 0.00000 0.00000 + 164 4S 0.00000 109.15816 0.00000 0.00000 0.00000 + 165 5S 0.00000 -4.05203 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.02013 + 168 6PZ 0.00000 -0.02295 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 -0.14979 + 171 7PZ 0.00000 1.12450 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 -3.55938 + 174 8PZ 0.00000 -0.20714 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 -0.56203 + 177 9PZ 0.00000 16.00068 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.04439 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.08545 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.03660 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -1.93134 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 -1.31680 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 -0.37631 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 -2.96479 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 -1.78285 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 -0.65165 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.15496 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00106 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.01779 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 -0.00613 0.00000 + 199 13F-3 0.00000 0.00000 -0.00613 0.00000 0.00000 + 200 14F 0 0.00000 -0.87734 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 -0.74278 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 -0.77400 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.67541 0.00000 + 206 14F-3 0.00000 0.00000 0.67541 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00651 0.00000 0.00000 0.00000 + 208 2S 0.00000 -3.79178 0.00000 0.00000 0.00000 + 209 3S 0.00000 -35.57994 0.00000 0.00000 0.00000 + 210 4S 0.00000-109.15816 0.00000 0.00000 0.00000 + 211 5S 0.00000 4.05203 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.02013 + 214 6PZ 0.00000 -0.02295 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -0.14979 + 217 7PZ 0.00000 1.12450 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 -3.55938 + 220 8PZ 0.00000 -0.20714 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -0.56203 + 223 9PZ 0.00000 16.00068 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 -0.04439 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 -0.08545 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.03660 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 1.93134 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 1.31680 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 -0.37631 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 2.96479 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 1.78285 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 -0.65165 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.15496 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00106 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 -0.01779 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00613 0.00000 + 245 13F-3 0.00000 0.00000 0.00613 0.00000 0.00000 + 246 14F 0 0.00000 -0.87734 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 -0.74278 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.77400 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 -0.67541 0.00000 + 252 14F-3 0.00000 0.00000 -0.67541 0.00000 0.00000 + 146 147 148 149 150 + (PIU)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 3.50871 3.70874 3.70874 3.81176 3.81176 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.12114 0.00000 0.08794 0.00000 0.00000 + 8 7PY 0.00000 0.08794 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.97976 0.00000 1.13411 0.00000 0.00000 + 11 8PY 0.00000 1.13411 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 5.35123 0.00000 2.97101 0.00000 0.00000 + 14 9PY 0.00000 2.97101 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX -0.15334 0.00000 -2.76192 0.00000 0.00000 + 17 10PY 0.00000 -2.76192 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.09800 0.00000 -0.04160 0.00000 0.00000 + 20 11PY 0.00000 -0.04160 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00846 0.00000 0.10960 0.00000 0.00000 + 24 12D-1 0.00000 0.10960 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.01948 + 26 12D-2 0.00000 0.00000 0.00000 -0.01948 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.24856 0.00000 -1.26322 0.00000 0.00000 + 29 13D-1 0.00000 -1.26322 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.94795 + 31 13D-2 0.00000 0.00000 0.00000 0.94795 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 4.08403 0.00000 4.67757 0.00000 0.00000 + 34 14D-1 0.00000 4.67757 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 3.59567 + 36 14D-2 0.00000 0.00000 0.00000 3.59567 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 -0.09830 0.00000 -0.91483 0.00000 0.00000 + 39 15D-1 0.00000 -0.91483 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.31983 + 41 15D-2 0.00000 0.00000 0.00000 0.31983 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.07730 0.00000 0.00594 0.00000 0.00000 + 44 16F-1 0.00000 0.00594 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.02546 + 46 16F-2 0.00000 0.00000 0.00000 -0.02546 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 -0.48336 0.00000 -0.63422 0.00000 0.00000 + 51 17F-1 0.00000 -0.63422 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.59606 + 53 17F-2 0.00000 0.00000 0.00000 0.59606 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 -1.39110 0.00000 -2.42684 0.00000 0.00000 + 58 18F-1 0.00000 -2.42684 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.97556 + 60 18F-2 0.00000 0.00000 0.00000 -0.97556 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00382 0.00000 -0.11828 0.00000 0.00000 + 65 19G-1 0.00000 -0.11828 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.03460 + 67 19G-2 0.00000 0.00000 0.00000 -0.03460 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 1.17620 0.00000 2.61406 0.00000 0.00000 + 74 20G-1 0.00000 2.61406 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 1.46248 + 76 20G-2 0.00000 0.00000 0.00000 1.46248 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.12114 0.00000 0.08794 0.00000 0.00000 + 88 7PY 0.00000 0.08794 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.97976 0.00000 1.13411 0.00000 0.00000 + 91 8PY 0.00000 1.13411 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 5.35123 0.00000 2.97101 0.00000 0.00000 + 94 9PY 0.00000 2.97101 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX -0.15334 0.00000 -2.76192 0.00000 0.00000 + 97 10PY 0.00000 -2.76192 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.09800 0.00000 -0.04160 0.00000 0.00000 + 100 11PY 0.00000 -0.04160 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 -0.00846 0.00000 -0.10960 0.00000 0.00000 + 104 12D-1 0.00000 -0.10960 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.01948 + 106 12D-2 0.00000 0.00000 0.00000 0.01948 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 -0.24856 0.00000 1.26322 0.00000 0.00000 + 109 13D-1 0.00000 1.26322 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 -0.94795 + 111 13D-2 0.00000 0.00000 0.00000 -0.94795 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 -4.08403 0.00000 -4.67757 0.00000 0.00000 + 114 14D-1 0.00000 -4.67757 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -3.59567 + 116 14D-2 0.00000 0.00000 0.00000 -3.59567 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.09830 0.00000 0.91483 0.00000 0.00000 + 119 15D-1 0.00000 0.91483 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.31983 + 121 15D-2 0.00000 0.00000 0.00000 -0.31983 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.07730 0.00000 0.00594 0.00000 0.00000 + 124 16F-1 0.00000 0.00594 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 -0.02546 + 126 16F-2 0.00000 0.00000 0.00000 -0.02546 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 -0.48336 0.00000 -0.63422 0.00000 0.00000 + 131 17F-1 0.00000 -0.63422 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.59606 + 133 17F-2 0.00000 0.00000 0.00000 0.59606 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 -1.39110 0.00000 -2.42684 0.00000 0.00000 + 138 18F-1 0.00000 -2.42684 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.97556 + 140 18F-2 0.00000 0.00000 0.00000 -0.97556 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 -0.00382 0.00000 0.11828 0.00000 0.00000 + 145 19G-1 0.00000 0.11828 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.03460 + 147 19G-2 0.00000 0.00000 0.00000 0.03460 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 -1.17620 0.00000 -2.61406 0.00000 0.00000 + 154 20G-1 0.00000 -2.61406 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 -1.46248 + 156 20G-2 0.00000 0.00000 0.00000 -1.46248 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.02013 0.00000 0.17618 0.00000 0.00000 + 167 6PY 0.00000 0.17618 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX -0.14979 0.00000 -2.07801 0.00000 0.00000 + 170 7PY 0.00000 -2.07801 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX -3.55938 0.00000 0.63916 0.00000 0.00000 + 173 8PY 0.00000 0.63916 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX -0.56203 0.00000 1.63851 0.00000 0.00000 + 176 9PY 0.00000 1.63851 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.08545 0.00000 -0.03845 0.00000 0.00000 + 180 10D-1 0.00000 -0.03845 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 -0.11681 + 182 10D-2 0.00000 0.00000 0.00000 -0.11681 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 -1.31680 0.00000 0.55664 0.00000 0.00000 + 185 11D-1 0.00000 0.55664 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 1.78514 + 187 11D-2 0.00000 0.00000 0.00000 1.78514 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 -1.78285 0.00000 0.31398 0.00000 0.00000 + 190 12D-1 0.00000 0.31398 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.67304 + 192 12D-2 0.00000 0.00000 0.00000 0.67304 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00106 0.00000 0.07922 0.00000 0.00000 + 195 13F-1 0.00000 0.07922 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00153 + 197 13F-2 0.00000 0.00000 0.00000 0.00153 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 -0.74278 0.00000 0.69056 0.00000 0.00000 + 202 14F-1 0.00000 0.69056 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 1.04535 + 204 14F-2 0.00000 0.00000 0.00000 1.04535 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.02013 0.00000 0.17618 0.00000 0.00000 + 213 6PY 0.00000 0.17618 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX -0.14979 0.00000 -2.07801 0.00000 0.00000 + 216 7PY 0.00000 -2.07801 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX -3.55938 0.00000 0.63916 0.00000 0.00000 + 219 8PY 0.00000 0.63916 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX -0.56203 0.00000 1.63851 0.00000 0.00000 + 222 9PY 0.00000 1.63851 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 -0.08545 0.00000 0.03845 0.00000 0.00000 + 226 10D-1 0.00000 0.03845 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.11681 + 228 10D-2 0.00000 0.00000 0.00000 0.11681 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 1.31680 0.00000 -0.55664 0.00000 0.00000 + 231 11D-1 0.00000 -0.55664 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 -1.78514 + 233 11D-2 0.00000 0.00000 0.00000 -1.78514 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 1.78285 0.00000 -0.31398 0.00000 0.00000 + 236 12D-1 0.00000 -0.31398 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 -0.67304 + 238 12D-2 0.00000 0.00000 0.00000 -0.67304 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00106 0.00000 0.07922 0.00000 0.00000 + 241 13F-1 0.00000 0.07922 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00153 + 243 13F-2 0.00000 0.00000 0.00000 0.00153 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 -0.74278 0.00000 0.69056 0.00000 0.00000 + 248 14F-1 0.00000 0.69056 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 1.04535 + 250 14F-2 0.00000 0.00000 0.00000 1.04535 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 152 153 154 155 + (SGU)--V (PIG)--V (PIG)--V (SGG)--V (DLTG)-- + Eigenvalues -- 3.86326 3.89573 3.89573 3.97801 4.03359 + 1 1 C 1S -0.01765 0.00000 0.00000 0.03337 0.00000 + 2 2S 0.09070 0.00000 0.00000 -0.13913 0.00000 + 3 3S 6.54930 0.00000 0.00000 -0.60854 0.00000 + 4 4S -57.25314 0.00000 0.00000 2.91570 0.00000 + 5 5S -67.95268 0.00000 0.00000 13.52084 0.00000 + 6 6S 26.48593 0.00000 0.00000 1.42570 0.00000 + 7 7PX 0.00000 0.12454 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.12454 0.00000 0.00000 + 9 7PZ 0.09294 0.00000 0.00000 0.06515 0.00000 + 10 8PX 0.00000 0.60866 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.60866 0.00000 0.00000 + 12 8PZ -0.61230 0.00000 0.00000 -1.77473 0.00000 + 13 9PX 0.00000 16.41158 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 16.41158 0.00000 0.00000 + 15 9PZ 77.93752 0.00000 0.00000 7.54498 0.00000 + 16 10PX 0.00000 10.55235 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 10.55235 0.00000 0.00000 + 18 10PZ 88.17841 0.00000 0.00000 8.61382 0.00000 + 19 11PX 0.00000 0.97196 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.97196 0.00000 0.00000 + 21 11PZ -4.22310 0.00000 0.00000 0.53915 0.00000 + 22 12D 0 0.09579 0.00000 0.00000 0.01718 0.00000 + 23 12D+1 0.00000 0.02201 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.02201 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.05157 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -4.38660 0.00000 0.00000 0.53585 0.00000 + 28 13D+1 0.00000 -1.11567 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 -1.11567 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.36729 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -1.88959 0.00000 0.00000 0.73509 0.00000 + 33 14D+1 0.00000 -10.51341 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -10.51341 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -1.71181 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 2.02640 0.00000 0.00000 0.15266 0.00000 + 38 15D+1 0.00000 -2.69185 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 -2.69185 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00580 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.03052 0.00000 0.00000 0.02836 0.00000 + 43 16F+1 0.00000 -0.06054 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.06054 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.07508 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 4.15406 0.00000 0.00000 0.42475 0.00000 + 50 17F+1 0.00000 3.09306 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 3.09306 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -1.30429 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 4.30927 0.00000 0.00000 0.30898 0.00000 + 57 18F+1 0.00000 1.26483 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 1.26483 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.32750 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.19452 0.00000 0.00000 0.10513 0.00000 + 64 19G+1 0.00000 0.26743 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.26743 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.10826 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 2.95081 0.00000 0.00000 -1.57748 0.00000 + 73 20G+1 0.00000 -1.85160 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 -1.85160 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 -2.14756 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.01765 0.00000 0.00000 0.03337 0.00000 + 82 2S -0.09070 0.00000 0.00000 -0.13913 0.00000 + 83 3S -6.54930 0.00000 0.00000 -0.60854 0.00000 + 84 4S 57.25314 0.00000 0.00000 2.91570 0.00000 + 85 5S 67.95268 0.00000 0.00000 13.52084 0.00000 + 86 6S -26.48593 0.00000 0.00000 1.42570 0.00000 + 87 7PX 0.00000 -0.12454 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.12454 0.00000 0.00000 + 89 7PZ 0.09294 0.00000 0.00000 -0.06515 0.00000 + 90 8PX 0.00000 -0.60866 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 -0.60866 0.00000 0.00000 + 92 8PZ -0.61230 0.00000 0.00000 1.77473 0.00000 + 93 9PX 0.00000 -16.41158 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -16.41158 0.00000 0.00000 + 95 9PZ 77.93752 0.00000 0.00000 -7.54498 0.00000 + 96 10PX 0.00000 -10.55235 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -10.55235 0.00000 0.00000 + 98 10PZ 88.17841 0.00000 0.00000 -8.61382 0.00000 + 99 11PX 0.00000 -0.97196 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 -0.97196 0.00000 0.00000 + 101 11PZ -4.22310 0.00000 0.00000 -0.53915 0.00000 + 102 12D 0 -0.09579 0.00000 0.00000 0.01718 0.00000 + 103 12D+1 0.00000 0.02201 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.02201 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 -0.05157 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 4.38660 0.00000 0.00000 0.53585 0.00000 + 108 13D+1 0.00000 -1.11567 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 -1.11567 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.36729 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 1.88959 0.00000 0.00000 0.73509 0.00000 + 113 14D+1 0.00000 -10.51341 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 -10.51341 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -1.71181 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -2.02640 0.00000 0.00000 0.15266 0.00000 + 118 15D+1 0.00000 -2.69185 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 -2.69185 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00580 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.03052 0.00000 0.00000 -0.02836 0.00000 + 123 16F+1 0.00000 0.06054 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.06054 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 -0.07508 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 4.15406 0.00000 0.00000 -0.42475 0.00000 + 130 17F+1 0.00000 -3.09306 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -3.09306 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 1.30429 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 4.30927 0.00000 0.00000 -0.30898 0.00000 + 137 18F+1 0.00000 -1.26483 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 -1.26483 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.32750 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.19452 0.00000 0.00000 0.10513 0.00000 + 144 19G+1 0.00000 0.26743 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.26743 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.10826 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -2.95081 0.00000 0.00000 -1.57748 0.00000 + 153 20G+1 0.00000 -1.85160 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 -1.85160 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 -2.14756 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.01324 0.00000 0.00000 -0.03248 0.00000 + 162 2S 6.61830 0.00000 0.00000 0.47672 0.00000 + 163 3S 40.20326 0.00000 0.00000 -9.97541 0.00000 + 164 4S 74.23758 0.00000 0.00000 -9.89697 0.00000 + 165 5S -1.56095 0.00000 0.00000 -0.32508 0.00000 + 166 6PX 0.00000 -0.01136 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 -0.01136 0.00000 0.00000 + 168 6PZ -0.09034 0.00000 0.00000 0.08179 0.00000 + 169 7PX 0.00000 0.14951 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.14951 0.00000 0.00000 + 171 7PZ 1.60093 0.00000 0.00000 -1.31087 0.00000 + 172 8PX 0.00000 0.66007 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.66007 0.00000 0.00000 + 174 8PZ 10.17321 0.00000 0.00000 -1.37018 0.00000 + 175 9PX 0.00000 -0.29659 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 -0.29659 0.00000 0.00000 + 177 9PZ 12.80720 0.00000 0.00000 -1.01273 0.00000 + 178 10D 0 -0.08694 0.00000 0.00000 -0.11166 0.00000 + 179 10D+1 0.00000 -0.06904 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 -0.06904 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 -0.12088 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.41265 0.00000 0.00000 1.10201 0.00000 + 184 11D+1 0.00000 1.89626 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 1.89626 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 2.17050 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.10458 0.00000 0.00000 1.68504 0.00000 + 189 12D+1 0.00000 0.88456 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.88456 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 1.13156 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.10182 0.00000 0.00000 -0.00535 0.00000 + 194 13F+1 0.00000 0.09588 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.09588 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.02068 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00706 0.00000 0.00000 1.33928 0.00000 + 201 14F+1 0.00000 1.03160 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 1.03160 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 1.02782 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.01324 0.00000 0.00000 -0.03248 0.00000 + 208 2S -6.61830 0.00000 0.00000 0.47672 0.00000 + 209 3S -40.20326 0.00000 0.00000 -9.97541 0.00000 + 210 4S -74.23758 0.00000 0.00000 -9.89697 0.00000 + 211 5S 1.56095 0.00000 0.00000 -0.32508 0.00000 + 212 6PX 0.00000 0.01136 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.01136 0.00000 0.00000 + 214 6PZ -0.09034 0.00000 0.00000 -0.08179 0.00000 + 215 7PX 0.00000 -0.14951 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -0.14951 0.00000 0.00000 + 217 7PZ 1.60093 0.00000 0.00000 1.31087 0.00000 + 218 8PX 0.00000 -0.66007 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 -0.66007 0.00000 0.00000 + 220 8PZ 10.17321 0.00000 0.00000 1.37018 0.00000 + 221 9PX 0.00000 0.29659 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.29659 0.00000 0.00000 + 223 9PZ 12.80720 0.00000 0.00000 1.01273 0.00000 + 224 10D 0 0.08694 0.00000 0.00000 -0.11166 0.00000 + 225 10D+1 0.00000 -0.06904 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.06904 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 -0.12088 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.41265 0.00000 0.00000 1.10201 0.00000 + 230 11D+1 0.00000 1.89626 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 1.89626 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 2.17050 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.10458 0.00000 0.00000 1.68504 0.00000 + 235 12D+1 0.00000 0.88456 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.88456 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 1.13156 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.10182 0.00000 0.00000 0.00535 0.00000 + 240 13F+1 0.00000 -0.09588 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 -0.09588 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 -0.02068 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00706 0.00000 0.00000 -1.33928 0.00000 + 247 14F+1 0.00000 -1.03160 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 -1.03160 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 -1.02782 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 157 158 159 160 + (DLTG)-- (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V + Eigenvalues -- 4.03359 4.10993 4.11562 4.11562 4.25580 + 1 1 C 1S 0.00000 0.02905 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.14061 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.58667 0.00000 0.00000 0.00000 + 4 4S 0.00000 -19.71281 0.00000 0.00000 0.00000 + 5 5S 0.00000 -22.06256 0.00000 0.00000 0.00000 + 6 6S 0.00000 1.01695 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.02371 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -0.07754 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.18412 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 1.09607 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 8.05397 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 -19.17154 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 7.73725 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 -11.65500 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.53931 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.52705 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.08860 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.11362 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00204 0.00000 + 26 12D-2 -0.05157 0.00000 0.00204 0.00000 0.00000 + 27 13D 0 0.00000 -2.71933 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -4.25016 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 1.79012 0.00000 + 31 13D-2 0.36729 0.00000 1.79012 0.00000 0.00000 + 32 14D 0 0.00000 -4.68267 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -7.01912 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 7.90372 0.00000 + 36 14D-2 -1.71181 0.00000 7.90372 0.00000 0.00000 + 37 15D 0 0.00000 1.25963 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 -3.21273 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.36472 0.00000 + 41 15D-2 -0.00580 0.00000 0.36472 0.00000 0.00000 + 42 16F 0 0.00000 -0.01461 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.02035 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.12614 0.00000 + 46 16F-2 0.07508 0.00000 0.12614 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -3.41544 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 2.33540 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -4.06764 0.00000 + 53 17F-2 -1.30429 0.00000 -4.06764 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -1.11741 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 1.20199 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -4.73318 0.00000 + 60 18F-2 -0.32750 0.00000 -4.73318 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.05557 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.38546 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 -0.04885 0.00000 + 67 19G-2 0.10826 0.00000 -0.04885 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.74010 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.24970 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 2.50576 0.00000 + 76 20G-2 -2.14756 0.00000 2.50576 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.02905 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.14061 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.58667 0.00000 0.00000 0.00000 + 84 4S 0.00000 -19.71281 0.00000 0.00000 0.00000 + 85 5S 0.00000 -22.06256 0.00000 0.00000 0.00000 + 86 6S 0.00000 1.01695 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 -0.02371 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.07754 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.18412 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 -1.09607 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 -8.05397 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 19.17154 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 -7.73725 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 11.65500 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 -0.53931 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 -0.52705 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.08860 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.11362 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.00204 0.00000 + 106 12D-2 -0.05157 0.00000 -0.00204 0.00000 0.00000 + 107 13D 0 0.00000 -2.71933 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 -4.25016 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 -1.79012 0.00000 + 111 13D-2 0.36729 0.00000 -1.79012 0.00000 0.00000 + 112 14D 0 0.00000 -4.68267 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 -7.01912 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -7.90372 0.00000 + 116 14D-2 -1.71181 0.00000 -7.90372 0.00000 0.00000 + 117 15D 0 0.00000 1.25963 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -3.21273 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -0.36472 0.00000 + 121 15D-2 -0.00580 0.00000 -0.36472 0.00000 0.00000 + 122 16F 0 0.00000 0.01461 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.02035 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.12614 0.00000 + 126 16F-2 -0.07508 0.00000 0.12614 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 3.41544 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 -2.33540 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 -4.06764 0.00000 + 133 17F-2 1.30429 0.00000 -4.06764 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 1.11741 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 -1.20199 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -4.73318 0.00000 + 140 18F-2 0.32750 0.00000 -4.73318 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.05557 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 -0.38546 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.04885 0.00000 + 147 19G-2 0.10826 0.00000 0.04885 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.74010 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 -0.24970 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -2.50576 0.00000 + 156 20G-2 -2.14756 0.00000 -2.50576 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.04439 0.00000 0.00000 0.00000 + 162 2S 0.00000 4.88205 0.00000 0.00000 0.00000 + 163 3S 0.00000 26.93331 0.00000 0.00000 0.00000 + 164 4S 0.00000 12.53657 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.25442 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.01997 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 -0.24751 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.10497 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 3.63786 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 -1.93019 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 8.73096 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -2.38170 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 3.95373 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.02313 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.03441 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 -0.01725 0.00000 + 182 10D-2 -0.12088 0.00000 -0.01725 0.00000 0.00000 + 183 11D 0 0.00000 1.55613 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 -1.08215 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.39754 0.00000 + 187 11D-2 2.17050 0.00000 0.39754 0.00000 0.00000 + 188 12D 0 0.00000 0.58059 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -1.32284 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -1.63622 0.00000 + 192 12D-2 1.13156 0.00000 -1.63622 0.00000 0.00000 + 193 13F 0 0.00000 0.03192 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 -0.09078 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.01443 0.00000 + 197 13F-2 0.02068 0.00000 0.01443 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.05159 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 -0.73261 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 -0.43973 0.00000 + 204 14F-2 1.02782 0.00000 -0.43973 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.04439 0.00000 0.00000 0.00000 + 208 2S 0.00000 4.88205 0.00000 0.00000 0.00000 + 209 3S 0.00000 26.93331 0.00000 0.00000 0.00000 + 210 4S 0.00000 12.53657 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.25442 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 -0.01997 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.24751 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 -0.10497 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 -3.63786 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 1.93019 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 -8.73096 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 2.38170 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 -3.95373 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.02313 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.03441 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.01725 0.00000 + 228 10D-2 -0.12088 0.00000 0.01725 0.00000 0.00000 + 229 11D 0 0.00000 1.55613 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -1.08215 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 -0.39754 0.00000 + 233 11D-2 2.17050 0.00000 -0.39754 0.00000 0.00000 + 234 12D 0 0.00000 0.58059 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -1.32284 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 1.63622 0.00000 + 238 12D-2 1.13156 0.00000 1.63622 0.00000 0.00000 + 239 13F 0 0.00000 -0.03192 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.09078 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.01443 0.00000 + 243 13F-2 -0.02068 0.00000 0.01443 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.05159 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.73261 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 -0.43973 0.00000 + 250 14F-2 -1.02782 0.00000 -0.43973 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 162 163 164 165 + (PIG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V + Eigenvalues -- 4.25580 4.39328 4.45053 4.84181 4.84181 + 1 1 C 1S 0.00000 -0.01391 -0.05088 0.00000 0.00000 + 2 2S 0.00000 0.04285 0.41556 0.00000 0.00000 + 3 3S 0.00000 7.63500 5.20996 0.00000 0.00000 + 4 4S 0.00000 -47.53786 16.55224 0.00000 0.00000 + 5 5S 0.00000 22.62531 -12.63269 0.00000 0.00000 + 6 6S 0.00000 39.88918 -2.14096 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.11396 0.00000 + 8 7PY 0.02371 0.00000 0.00000 0.00000 -0.11396 + 9 7PZ 0.00000 -0.14852 0.04613 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.88171 0.00000 + 11 8PY -0.18412 0.00000 0.00000 0.00000 -0.88171 + 12 8PZ 0.00000 -3.71293 -0.22822 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 4.01850 0.00000 + 14 9PY 8.05397 0.00000 0.00000 0.00000 4.01850 + 15 9PZ 0.00000 47.29393 6.02553 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 1.81386 0.00000 + 17 10PY 7.73725 0.00000 0.00000 0.00000 1.81386 + 18 10PZ 0.00000 42.95329 -1.78249 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.11884 0.00000 + 20 11PY 0.53931 0.00000 0.00000 0.00000 0.11884 + 21 11PZ 0.00000 -6.26822 -0.09967 0.00000 0.00000 + 22 12D 0 0.00000 0.09761 -0.13710 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.05364 0.00000 + 24 12D-1 0.11362 0.00000 0.00000 0.00000 -0.05364 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -3.12523 0.47795 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 2.79899 0.00000 + 29 13D-1 -4.25016 0.00000 0.00000 0.00000 2.79899 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 9.51878 -9.59746 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.39799 0.00000 + 34 14D-1 -7.01912 0.00000 0.00000 0.00000 0.39799 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 5.73813 -2.05371 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.94937 0.00000 + 39 15D-1 -3.21273 0.00000 0.00000 0.00000 0.94937 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.05098 0.08310 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.09584 0.00000 + 44 16F-1 -0.02035 0.00000 0.00000 0.00000 -0.09584 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 1.04314 -0.34544 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 3.16393 0.00000 + 51 17F-1 2.33540 0.00000 0.00000 0.00000 3.16393 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 4.50603 -0.23964 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.03979 0.00000 + 58 18F-1 1.20199 0.00000 0.00000 0.00000 0.03979 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.32386 0.10756 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.14019 0.00000 + 65 19G-1 -0.38546 0.00000 0.00000 0.00000 0.14019 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 5.41860 -2.67643 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -0.61152 0.00000 + 74 20G-1 -0.24970 0.00000 0.00000 0.00000 -0.61152 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.01391 -0.05088 0.00000 0.00000 + 82 2S 0.00000 -0.04285 0.41556 0.00000 0.00000 + 83 3S 0.00000 -7.63500 5.20996 0.00000 0.00000 + 84 4S 0.00000 47.53786 16.55224 0.00000 0.00000 + 85 5S 0.00000 -22.62531 -12.63269 0.00000 0.00000 + 86 6S 0.00000 -39.88918 -2.14096 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.11396 0.00000 + 88 7PY -0.02371 0.00000 0.00000 0.00000 -0.11396 + 89 7PZ 0.00000 -0.14852 -0.04613 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.88171 0.00000 + 91 8PY 0.18412 0.00000 0.00000 0.00000 -0.88171 + 92 8PZ 0.00000 -3.71293 0.22822 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 4.01850 0.00000 + 94 9PY -8.05397 0.00000 0.00000 0.00000 4.01850 + 95 9PZ 0.00000 47.29393 -6.02553 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 1.81386 0.00000 + 97 10PY -7.73725 0.00000 0.00000 0.00000 1.81386 + 98 10PZ 0.00000 42.95329 1.78249 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.11884 0.00000 + 100 11PY -0.53931 0.00000 0.00000 0.00000 0.11884 + 101 11PZ 0.00000 -6.26822 0.09967 0.00000 0.00000 + 102 12D 0 0.00000 -0.09761 -0.13710 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.05364 0.00000 + 104 12D-1 0.11362 0.00000 0.00000 0.00000 0.05364 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 3.12523 0.47795 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -2.79899 0.00000 + 109 13D-1 -4.25016 0.00000 0.00000 0.00000 -2.79899 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -9.51878 -9.59746 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -0.39799 0.00000 + 114 14D-1 -7.01912 0.00000 0.00000 0.00000 -0.39799 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -5.73813 -2.05371 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -0.94937 0.00000 + 119 15D-1 -3.21273 0.00000 0.00000 0.00000 -0.94937 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.05098 -0.08310 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.09584 0.00000 + 124 16F-1 0.02035 0.00000 0.00000 0.00000 -0.09584 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 1.04314 0.34544 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 3.16393 0.00000 + 131 17F-1 -2.33540 0.00000 0.00000 0.00000 3.16393 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 4.50603 0.23964 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.03979 0.00000 + 138 18F-1 -1.20199 0.00000 0.00000 0.00000 0.03979 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.32386 0.10756 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 -0.14019 0.00000 + 145 19G-1 -0.38546 0.00000 0.00000 0.00000 -0.14019 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -5.41860 -2.67643 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.61152 0.00000 + 154 20G-1 -0.24970 0.00000 0.00000 0.00000 0.61152 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.03598 -0.02761 0.00000 0.00000 + 162 2S 0.00000 8.16297 4.27822 0.00000 0.00000 + 163 3S 0.00000 28.67949 -3.58646 0.00000 0.00000 + 164 4S 0.00000 51.22492 6.76004 0.00000 0.00000 + 165 5S 0.00000 -2.59080 0.27537 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.08940 0.00000 + 167 6PY 0.01997 0.00000 0.00000 0.00000 0.08940 + 168 6PZ 0.00000 -0.00688 0.01894 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 -1.54457 0.00000 + 170 7PY 0.10497 0.00000 0.00000 0.00000 -1.54457 + 171 7PZ 0.00000 0.35644 -0.33614 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 -3.64950 0.00000 + 173 8PY -1.93019 0.00000 0.00000 0.00000 -3.64950 + 174 8PZ 0.00000 -1.46869 -7.71906 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 -1.71105 0.00000 + 176 9PY -2.38170 0.00000 0.00000 0.00000 -1.71105 + 177 9PZ 0.00000 5.46402 -0.48897 0.00000 0.00000 + 178 10D 0 0.00000 0.02903 0.04137 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.09226 0.00000 + 180 10D-1 0.03441 0.00000 0.00000 0.00000 0.09226 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -2.02491 -1.33311 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 -2.63928 0.00000 + 185 11D-1 -1.08215 0.00000 0.00000 0.00000 -2.63928 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 -2.78405 -1.76870 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 -1.53270 0.00000 + 190 12D-1 -1.32284 0.00000 0.00000 0.00000 -1.53270 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.09350 -0.03839 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 -0.06331 0.00000 + 195 13F-1 -0.09078 0.00000 0.00000 0.00000 -0.06331 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.38022 0.30481 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 -0.84737 0.00000 + 202 14F-1 -0.73261 0.00000 0.00000 0.00000 -0.84737 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.03598 -0.02761 0.00000 0.00000 + 208 2S 0.00000 -8.16297 4.27822 0.00000 0.00000 + 209 3S 0.00000 -28.67949 -3.58646 0.00000 0.00000 + 210 4S 0.00000 -51.22492 6.76004 0.00000 0.00000 + 211 5S 0.00000 2.59080 0.27537 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.08940 0.00000 + 213 6PY -0.01997 0.00000 0.00000 0.00000 0.08940 + 214 6PZ 0.00000 -0.00688 -0.01894 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -1.54457 0.00000 + 216 7PY -0.10497 0.00000 0.00000 0.00000 -1.54457 + 217 7PZ 0.00000 0.35644 0.33614 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -3.64950 0.00000 + 219 8PY 1.93019 0.00000 0.00000 0.00000 -3.64950 + 220 8PZ 0.00000 -1.46869 7.71906 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -1.71105 0.00000 + 222 9PY 2.38170 0.00000 0.00000 0.00000 -1.71105 + 223 9PZ 0.00000 5.46402 0.48897 0.00000 0.00000 + 224 10D 0 0.00000 -0.02903 0.04137 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 -0.09226 0.00000 + 226 10D-1 0.03441 0.00000 0.00000 0.00000 -0.09226 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 2.02491 -1.33311 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 2.63928 0.00000 + 231 11D-1 -1.08215 0.00000 0.00000 0.00000 2.63928 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 2.78405 -1.76870 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 1.53270 0.00000 + 236 12D-1 -1.32284 0.00000 0.00000 0.00000 1.53270 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.09350 0.03839 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 -0.06331 0.00000 + 241 13F-1 0.09078 0.00000 0.00000 0.00000 -0.06331 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.38022 -0.30481 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 -0.84737 0.00000 + 248 14F-1 0.73261 0.00000 0.00000 0.00000 -0.84737 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 167 168 169 170 + (SGU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V + Eigenvalues -- 4.98765 5.02659 5.02659 5.09126 5.58762 + 1 1 C 1S -0.06955 0.00000 0.00000 -0.02356 -0.06514 + 2 2S 0.41795 0.00000 0.00000 0.19857 0.17699 + 3 3S 5.44536 0.00000 0.00000 3.05060 -19.45202 + 4 4S 22.98306 0.00000 0.00000 4.18693 141.32834 + 5 5S 74.17811 0.00000 0.00000 -3.75407 48.99036 + 6 6S -10.03324 0.00000 0.00000 -0.69614 -11.85282 + 7 7PX 0.00000 0.01255 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.01255 0.00000 0.00000 + 9 7PZ -0.07475 0.00000 0.00000 -0.27939 0.11966 + 10 8PX 0.00000 -1.12285 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -1.12285 0.00000 0.00000 + 12 8PZ 0.48285 0.00000 0.00000 -4.99280 2.27129 + 13 9PX 0.00000 10.05964 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 10.05964 0.00000 0.00000 + 15 9PZ -38.56854 0.00000 0.00000 10.76874 -97.97540 + 16 10PX 0.00000 2.13598 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 2.13598 0.00000 0.00000 + 18 10PZ -54.93998 0.00000 0.00000 -0.08150 -62.93729 + 19 11PX 0.00000 0.45533 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.45533 0.00000 0.00000 + 21 11PZ 1.58108 0.00000 0.00000 0.02701 1.58231 + 22 12D 0 -0.02104 0.00000 0.00000 -0.06090 -0.36228 + 23 12D+1 0.00000 0.02734 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.02734 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 1.75253 0.00000 0.00000 -0.43441 17.08784 + 28 13D+1 0.00000 0.28398 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.28398 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 6.58444 0.00000 0.00000 -1.75447 5.11298 + 33 14D+1 0.00000 5.33175 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 5.33175 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00783 0.00000 0.00000 -0.27823 -1.08599 + 38 15D+1 0.00000 0.31652 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.31652 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.13753 0.00000 0.00000 -0.27953 -0.11322 + 43 16F+1 0.00000 -0.06236 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.06236 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -4.87727 0.00000 0.00000 4.25738 -1.91402 + 50 17F+1 0.00000 4.77713 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 4.77713 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.21446 0.00000 0.00000 -0.01170 -6.64740 + 57 18F+1 0.00000 1.32433 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 1.32433 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.27181 0.00000 0.00000 -0.03150 1.16652 + 64 19G+1 0.00000 -0.18552 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 -0.18552 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 1.51985 0.00000 0.00000 0.11015 -7.24372 + 73 20G+1 0.00000 2.89756 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 2.89756 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.06955 0.00000 0.00000 -0.02356 0.06514 + 82 2S -0.41795 0.00000 0.00000 0.19857 -0.17699 + 83 3S -5.44536 0.00000 0.00000 3.05060 19.45202 + 84 4S -22.98306 0.00000 0.00000 4.18693-141.32834 + 85 5S -74.17811 0.00000 0.00000 -3.75407 -48.99036 + 86 6S 10.03324 0.00000 0.00000 -0.69614 11.85282 + 87 7PX 0.00000 -0.01255 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.01255 0.00000 0.00000 + 89 7PZ -0.07475 0.00000 0.00000 0.27939 0.11966 + 90 8PX 0.00000 1.12285 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 1.12285 0.00000 0.00000 + 92 8PZ 0.48285 0.00000 0.00000 4.99280 2.27129 + 93 9PX 0.00000 -10.05964 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -10.05964 0.00000 0.00000 + 95 9PZ -38.56854 0.00000 0.00000 -10.76874 -97.97540 + 96 10PX 0.00000 -2.13598 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -2.13598 0.00000 0.00000 + 98 10PZ -54.93998 0.00000 0.00000 0.08150 -62.93729 + 99 11PX 0.00000 -0.45533 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 -0.45533 0.00000 0.00000 + 101 11PZ 1.58108 0.00000 0.00000 -0.02701 1.58231 + 102 12D 0 0.02104 0.00000 0.00000 -0.06090 0.36228 + 103 12D+1 0.00000 0.02734 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.02734 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -1.75253 0.00000 0.00000 -0.43441 -17.08784 + 108 13D+1 0.00000 0.28398 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.28398 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -6.58444 0.00000 0.00000 -1.75447 -5.11298 + 113 14D+1 0.00000 5.33175 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 5.33175 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00783 0.00000 0.00000 -0.27823 1.08599 + 118 15D+1 0.00000 0.31652 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.31652 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.13753 0.00000 0.00000 0.27953 -0.11322 + 123 16F+1 0.00000 0.06236 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.06236 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -4.87727 0.00000 0.00000 -4.25738 -1.91402 + 130 17F+1 0.00000 -4.77713 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -4.77713 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.21446 0.00000 0.00000 0.01170 -6.64740 + 137 18F+1 0.00000 -1.32433 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 -1.32433 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.27181 0.00000 0.00000 -0.03150 -1.16652 + 144 19G+1 0.00000 -0.18552 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 -0.18552 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -1.51985 0.00000 0.00000 0.11015 7.24372 + 153 20G+1 0.00000 2.89756 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 2.89756 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.01199 0.00000 0.00000 -0.03192 -0.05625 + 162 2S -3.25199 0.00000 0.00000 -4.27260 -6.15576 + 163 3S -11.87576 0.00000 0.00000 -1.45062 -16.41992 + 164 4S -37.70050 0.00000 0.00000 3.18332 -48.43171 + 165 5S 0.60864 0.00000 0.00000 0.16064 0.48567 + 166 6PX 0.00000 -0.18254 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 -0.18254 0.00000 0.00000 + 168 6PZ 0.02193 0.00000 0.00000 -0.02406 -0.25610 + 169 7PX 0.00000 3.70212 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 3.70212 0.00000 0.00000 + 171 7PZ -1.39553 0.00000 0.00000 -0.52488 5.37137 + 172 8PX 0.00000 8.68580 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 8.68580 0.00000 0.00000 + 174 8PZ -3.99202 0.00000 0.00000 0.86256 5.13114 + 175 9PX 0.00000 1.65186 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 1.65186 0.00000 0.00000 + 177 9PZ -6.28647 0.00000 0.00000 0.92082 -7.47355 + 178 10D 0 -0.13348 0.00000 0.00000 -0.09748 0.15454 + 179 10D+1 0.00000 -0.09520 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 -0.09520 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 1.40356 0.00000 0.00000 1.48337 4.17640 + 184 11D+1 0.00000 2.84109 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 2.84109 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 1.17231 0.00000 0.00000 0.76070 1.56803 + 189 12D+1 0.00000 1.56990 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 1.56990 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.00871 0.00000 0.00000 0.05519 0.30734 + 194 13F+1 0.00000 0.04197 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.04197 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 1.33239 0.00000 0.00000 0.59434 0.02600 + 201 14F+1 0.00000 -0.07108 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 -0.07108 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.01199 0.00000 0.00000 -0.03192 0.05625 + 208 2S 3.25199 0.00000 0.00000 -4.27260 6.15576 + 209 3S 11.87576 0.00000 0.00000 -1.45062 16.41992 + 210 4S 37.70050 0.00000 0.00000 3.18332 48.43171 + 211 5S -0.60864 0.00000 0.00000 0.16064 -0.48567 + 212 6PX 0.00000 0.18254 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.18254 0.00000 0.00000 + 214 6PZ 0.02193 0.00000 0.00000 0.02406 -0.25610 + 215 7PX 0.00000 -3.70212 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -3.70212 0.00000 0.00000 + 217 7PZ -1.39553 0.00000 0.00000 0.52488 5.37137 + 218 8PX 0.00000 -8.68580 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 -8.68580 0.00000 0.00000 + 220 8PZ -3.99202 0.00000 0.00000 -0.86256 5.13114 + 221 9PX 0.00000 -1.65186 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 -1.65186 0.00000 0.00000 + 223 9PZ -6.28647 0.00000 0.00000 -0.92082 -7.47355 + 224 10D 0 0.13348 0.00000 0.00000 -0.09748 -0.15454 + 225 10D+1 0.00000 -0.09520 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.09520 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -1.40356 0.00000 0.00000 1.48337 -4.17640 + 230 11D+1 0.00000 2.84109 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 2.84109 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -1.17231 0.00000 0.00000 0.76070 -1.56803 + 235 12D+1 0.00000 1.56990 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 1.56990 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00871 0.00000 0.00000 -0.05519 0.30734 + 240 13F+1 0.00000 -0.04197 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 -0.04197 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 1.33239 0.00000 0.00000 -0.59434 0.02600 + 247 14F+1 0.00000 0.07108 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.07108 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 172 173 174 175 + (PHIU)-- (PHIU)-- (DLTG)-- (DLTG)-- V + Eigenvalues -- 5.73152 5.73152 5.81942 5.81942 5.86281 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.34607 0.00000 + 26 12D-2 0.00000 0.00000 -0.34607 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.09377 0.00000 + 31 13D-2 0.00000 0.00000 0.09377 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -0.01435 0.00000 + 36 14D-2 0.00000 0.00000 -0.01435 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.07975 0.00000 + 41 15D-2 0.00000 0.00000 0.07975 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.41355 0.00000 + 46 16F-2 0.00000 0.00000 0.41355 0.00000 0.00000 + 47 16F+3 -0.17380 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 -0.17380 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.23795 0.00000 + 53 17F-2 0.00000 0.00000 -0.23795 0.00000 0.00000 + 54 17F+3 -0.00230 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 -0.00230 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.09434 0.00000 + 60 18F-2 0.00000 0.00000 0.09434 0.00000 0.00000 + 61 18F+3 -0.08734 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 -0.08734 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 -0.57403 0.00000 + 67 19G-2 0.00000 0.00000 -0.57403 0.00000 0.00000 + 68 19G+3 0.75651 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.75651 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.85304 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.60827 0.00000 + 76 20G-2 0.00000 0.00000 0.60827 0.00000 0.00000 + 77 20G+3 -0.50718 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.50718 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.37455 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.34607 0.00000 + 106 12D-2 0.00000 0.00000 -0.34607 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.09377 0.00000 + 111 13D-2 0.00000 0.00000 0.09377 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -0.01435 0.00000 + 116 14D-2 0.00000 0.00000 -0.01435 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.07975 0.00000 + 121 15D-2 0.00000 0.00000 0.07975 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 -0.41355 0.00000 + 126 16F-2 0.00000 0.00000 -0.41355 0.00000 0.00000 + 127 16F+3 -0.17380 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 -0.17380 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.23795 0.00000 + 133 17F-2 0.00000 0.00000 0.23795 0.00000 0.00000 + 134 17F+3 -0.00230 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.00230 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -0.09434 0.00000 + 140 18F-2 0.00000 0.00000 -0.09434 0.00000 0.00000 + 141 18F+3 -0.08734 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 -0.08734 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 -0.57403 0.00000 + 147 19G-2 0.00000 0.00000 -0.57403 0.00000 0.00000 + 148 19G+3 -0.75651 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.75651 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.85304 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.60827 0.00000 + 156 20G-2 0.00000 0.00000 0.60827 0.00000 0.00000 + 157 20G+3 0.50718 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.50718 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 -0.37455 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 -0.03594 0.00000 + 182 10D-2 0.00000 0.00000 -0.03594 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 -0.11926 0.00000 + 187 11D-2 0.00000 0.00000 -0.11926 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -0.13589 0.00000 + 192 12D-2 0.00000 0.00000 -0.13589 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.09501 0.00000 + 197 13F-2 0.00000 0.00000 0.09501 0.00000 0.00000 + 198 13F+3 0.18513 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.18513 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 -0.02320 0.00000 + 204 14F-2 0.00000 0.00000 -0.02320 0.00000 0.00000 + 205 14F+3 0.11584 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.11584 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 -0.03594 0.00000 + 228 10D-2 0.00000 0.00000 -0.03594 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 -0.11926 0.00000 + 233 11D-2 0.00000 0.00000 -0.11926 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 -0.13589 0.00000 + 238 12D-2 0.00000 0.00000 -0.13589 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 -0.09501 0.00000 + 243 13F-2 0.00000 0.00000 -0.09501 0.00000 0.00000 + 244 13F+3 0.18513 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.18513 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.02320 0.00000 + 250 14F-2 0.00000 0.00000 0.02320 0.00000 0.00000 + 251 14F+3 0.11584 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.11584 0.00000 0.00000 0.00000 + 176 177 178 179 180 + V (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 5.86281 5.99399 5.99399 5.99844 5.99844 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.53331 0.00000 0.00000 + 8 7PY 0.00000 -0.53331 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.71971 0.00000 0.00000 + 11 8PY 0.00000 0.71971 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 -1.83278 0.00000 0.00000 + 14 9PY 0.00000 -1.83278 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.44608 0.00000 0.00000 + 17 10PY 0.00000 0.44608 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.01516 0.00000 0.00000 + 20 11PY 0.00000 0.01516 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.29532 0.00000 0.00000 + 24 12D-1 0.00000 0.29532 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.16861 + 26 12D-2 0.00000 0.00000 0.00000 -0.16861 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 -0.42557 0.00000 0.00000 + 29 13D-1 0.00000 -0.42557 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.20362 + 31 13D-2 0.00000 0.00000 0.00000 -0.20362 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 -1.14401 0.00000 0.00000 + 34 14D-1 0.00000 -1.14401 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.72109 + 36 14D-2 0.00000 0.00000 0.00000 -0.72109 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.72103 0.00000 0.00000 + 39 15D-1 0.00000 0.72103 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.28734 + 41 15D-2 0.00000 0.00000 0.00000 0.28734 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.45913 0.00000 0.00000 + 44 16F-1 0.00000 -0.45913 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.37143 + 46 16F-2 0.00000 0.00000 0.00000 -0.37143 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.06939 0.00000 0.00000 + 51 17F-1 0.00000 0.06939 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 1.26560 + 53 17F-2 0.00000 0.00000 0.00000 1.26560 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.54681 0.00000 0.00000 + 58 18F-1 0.00000 -0.54681 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.36390 + 60 18F-2 0.00000 0.00000 0.00000 0.36390 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.32207 0.00000 0.00000 + 65 19G-1 0.00000 0.32207 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.72389 + 67 19G-2 0.00000 0.00000 0.00000 -0.72389 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.85304 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 -0.46527 0.00000 0.00000 + 74 20G-1 0.00000 -0.46527 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.10209 + 76 20G-2 0.00000 0.00000 0.00000 0.10209 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 -0.37455 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.53331 0.00000 0.00000 + 88 7PY 0.00000 -0.53331 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.71971 0.00000 0.00000 + 91 8PY 0.00000 0.71971 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -1.83278 0.00000 0.00000 + 94 9PY 0.00000 -1.83278 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.44608 0.00000 0.00000 + 97 10PY 0.00000 0.44608 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.01516 0.00000 0.00000 + 100 11PY 0.00000 0.01516 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.29532 0.00000 0.00000 + 104 12D-1 0.00000 -0.29532 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.16861 + 106 12D-2 0.00000 0.00000 0.00000 0.16861 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.42557 0.00000 0.00000 + 109 13D-1 0.00000 0.42557 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.20362 + 111 13D-2 0.00000 0.00000 0.00000 0.20362 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 1.14401 0.00000 0.00000 + 114 14D-1 0.00000 1.14401 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.72109 + 116 14D-2 0.00000 0.00000 0.00000 0.72109 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.72103 0.00000 0.00000 + 119 15D-1 0.00000 -0.72103 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.28734 + 121 15D-2 0.00000 0.00000 0.00000 -0.28734 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.45913 0.00000 0.00000 + 124 16F-1 0.00000 -0.45913 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 -0.37143 + 126 16F-2 0.00000 0.00000 0.00000 -0.37143 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.06939 0.00000 0.00000 + 131 17F-1 0.00000 0.06939 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 1.26560 + 133 17F-2 0.00000 0.00000 0.00000 1.26560 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -0.54681 0.00000 0.00000 + 138 18F-1 0.00000 -0.54681 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.36390 + 140 18F-2 0.00000 0.00000 0.00000 0.36390 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.32207 0.00000 0.00000 + 145 19G-1 0.00000 -0.32207 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.72389 + 147 19G-2 0.00000 0.00000 0.00000 0.72389 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.85304 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.46527 0.00000 0.00000 + 154 20G-1 0.00000 0.46527 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 -0.10209 + 156 20G-2 0.00000 0.00000 0.00000 -0.10209 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 -0.37455 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.02018 0.00000 0.00000 + 167 6PY 0.00000 -0.02018 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.11873 0.00000 0.00000 + 170 7PY 0.00000 0.11873 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 1.85576 0.00000 0.00000 + 173 8PY 0.00000 1.85576 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.43260 0.00000 0.00000 + 176 9PY 0.00000 -0.43260 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.05305 0.00000 0.00000 + 180 10D-1 0.00000 -0.05305 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.12527 + 182 10D-2 0.00000 0.00000 0.00000 0.12527 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.36962 0.00000 0.00000 + 185 11D-1 0.00000 0.36962 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.10844 + 187 11D-2 0.00000 0.00000 0.00000 0.10844 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.34415 0.00000 0.00000 + 190 12D-1 0.00000 0.34415 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.40946 + 192 12D-2 0.00000 0.00000 0.00000 0.40946 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 -0.10660 0.00000 0.00000 + 195 13F-1 0.00000 -0.10660 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.24155 + 197 13F-2 0.00000 0.00000 0.00000 0.24155 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.03515 0.00000 0.00000 + 202 14F-1 0.00000 0.03515 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.10232 + 204 14F-2 0.00000 0.00000 0.00000 0.10232 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.02018 0.00000 0.00000 + 213 6PY 0.00000 -0.02018 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.11873 0.00000 0.00000 + 216 7PY 0.00000 0.11873 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 1.85576 0.00000 0.00000 + 219 8PY 0.00000 1.85576 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.43260 0.00000 0.00000 + 222 9PY 0.00000 -0.43260 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.05305 0.00000 0.00000 + 226 10D-1 0.00000 0.05305 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 -0.12527 + 228 10D-2 0.00000 0.00000 0.00000 -0.12527 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.36962 0.00000 0.00000 + 231 11D-1 0.00000 -0.36962 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 -0.10844 + 233 11D-2 0.00000 0.00000 0.00000 -0.10844 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.34415 0.00000 0.00000 + 236 12D-1 0.00000 -0.34415 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 -0.40946 + 238 12D-2 0.00000 0.00000 0.00000 -0.40946 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.10660 0.00000 0.00000 + 241 13F-1 0.00000 -0.10660 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.24155 + 243 13F-2 0.00000 0.00000 0.00000 0.24155 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.03515 0.00000 0.00000 + 248 14F-1 0.00000 0.03515 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.10232 + 250 14F-2 0.00000 0.00000 0.00000 0.10232 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 182 183 184 185 + (SGG)--V V V (PIU)--V (PIU)--V + Eigenvalues -- 6.11520 6.17460 6.17460 6.27345 6.27345 + 1 1 C 1S 0.03940 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.03102 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.33516 0.00000 0.00000 0.00000 0.00000 + 4 4S -4.74093 0.00000 0.00000 0.00000 0.00000 + 5 5S 5.51617 0.00000 0.00000 0.00000 0.00000 + 6 6S -0.22173 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.05777 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.05777 + 9 7PZ 0.18539 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.04122 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.04122 + 12 8PZ -1.04839 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 -0.93881 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.93881 + 15 9PZ -2.84383 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 -1.70000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -1.70000 + 18 10PZ 6.37548 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.03940 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.03940 + 21 11PZ 0.43017 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.26314 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.45021 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.45021 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.27017 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 -0.56158 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.56158 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.21274 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 -1.21653 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -1.21653 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -1.06739 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 -0.72840 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.72840 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.29258 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.44509 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.44509 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.12640 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -0.67712 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.67712 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.82404 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.60545 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.60545 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.68027 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.52735 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.52735 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.91058 0.00000 0.00000 + 71 19G-4 0.00000 0.91058 0.00000 0.00000 0.00000 + 72 20G 0 1.25099 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -0.68914 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.68914 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 -0.50764 0.00000 0.00000 + 80 20G-4 0.00000 -0.50764 0.00000 0.00000 0.00000 + 81 2 C 1S 0.03940 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.03102 0.00000 0.00000 0.00000 0.00000 + 83 3S -0.33516 0.00000 0.00000 0.00000 0.00000 + 84 4S -4.74093 0.00000 0.00000 0.00000 0.00000 + 85 5S 5.51617 0.00000 0.00000 0.00000 0.00000 + 86 6S -0.22173 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.05777 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.05777 + 89 7PZ -0.18539 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.04122 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.04122 + 92 8PZ 1.04839 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -0.93881 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -0.93881 + 95 9PZ 2.84383 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -1.70000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -1.70000 + 98 10PZ -6.37548 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -0.03940 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -0.03940 + 101 11PZ -0.43017 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 -0.26314 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 -0.45021 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.45021 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.27017 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.56158 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.56158 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.21274 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 1.21653 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 1.21653 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -1.06739 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.72840 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.72840 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.29258 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.44509 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.44509 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.12640 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.67712 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -0.67712 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.82404 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 -0.60545 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.60545 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.68027 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 -0.52735 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 -0.52735 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 -0.91058 0.00000 0.00000 + 151 19G-4 0.00000 -0.91058 0.00000 0.00000 0.00000 + 152 20G 0 1.25099 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.68914 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.68914 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.50764 0.00000 0.00000 + 160 20G-4 0.00000 0.50764 0.00000 0.00000 0.00000 + 161 3 H 1S -0.12150 0.00000 0.00000 0.00000 0.00000 + 162 2S -1.01198 0.00000 0.00000 0.00000 0.00000 + 163 3S 4.81106 0.00000 0.00000 0.00000 0.00000 + 164 4S -4.05686 0.00000 0.00000 0.00000 0.00000 + 165 5S -0.07265 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.19128 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.19128 + 168 6PZ 0.09035 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.05617 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.05617 + 171 7PZ 0.32967 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 2.22174 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 2.22174 + 174 8PZ 4.25592 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 1.22010 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 1.22010 + 177 9PZ -0.91821 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00209 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.13373 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.13373 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.58688 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.12921 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.12921 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.58374 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.35252 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.35252 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.08913 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.13796 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.13796 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.07995 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 -0.22709 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 -0.22709 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.12150 0.00000 0.00000 0.00000 0.00000 + 208 2S -1.01198 0.00000 0.00000 0.00000 0.00000 + 209 3S 4.81106 0.00000 0.00000 0.00000 0.00000 + 210 4S -4.05686 0.00000 0.00000 0.00000 0.00000 + 211 5S -0.07265 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.19128 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.19128 + 214 6PZ -0.09035 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.05617 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.05617 + 217 7PZ -0.32967 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 2.22174 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 2.22174 + 220 8PZ -4.25592 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 1.22010 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 1.22010 + 223 9PZ 0.91821 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00209 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 -0.13373 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 -0.13373 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.58688 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 -0.12921 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 -0.12921 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.58374 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 -0.35252 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 -0.35252 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.08913 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.13796 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.13796 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.07995 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 -0.22709 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 -0.22709 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 187 188 189 190 + (PHIG)-- (PHIG)-- (DLTG)-- (DLTG)-- (PIG)--V + Eigenvalues -- 6.32357 6.32357 6.32648 6.32648 6.46548 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.47134 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -1.15588 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 7.07366 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 4.07288 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.32336 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00098 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.17788 0.00000 + 26 12D-2 0.00000 0.00000 0.17788 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 1.19050 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.25291 0.00000 + 31 13D-2 0.00000 0.00000 -0.25291 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -3.99110 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.66983 0.00000 + 36 14D-2 0.00000 0.00000 0.66983 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 -1.05325 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.02475 0.00000 + 41 15D-2 0.00000 0.00000 0.02475 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.31089 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.57895 0.00000 + 46 16F-2 0.00000 0.00000 0.57895 0.00000 0.00000 + 47 16F+3 0.00000 0.46063 0.00000 0.00000 0.00000 + 48 16F-3 0.46063 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.85604 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.57356 0.00000 + 53 17F-2 0.00000 0.00000 -0.57356 0.00000 0.00000 + 54 17F+3 0.00000 -0.27756 0.00000 0.00000 0.00000 + 55 17F-3 -0.27756 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.96914 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.75784 0.00000 + 60 18F-2 0.00000 0.00000 0.75784 0.00000 0.00000 + 61 18F+3 0.00000 0.44127 0.00000 0.00000 0.00000 + 62 18F-3 0.44127 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.92810 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.32860 0.00000 + 67 19G-2 0.00000 0.00000 0.32860 0.00000 0.00000 + 68 19G+3 0.00000 0.64029 0.00000 0.00000 0.00000 + 69 19G-3 0.64029 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.25911 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.38249 0.00000 + 76 20G-2 0.00000 0.00000 -0.38249 0.00000 0.00000 + 77 20G+3 0.00000 -0.57549 0.00000 0.00000 0.00000 + 78 20G-3 -0.57549 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 -0.47134 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 1.15588 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 -7.07366 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 -4.07288 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 -0.32336 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00098 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.17788 0.00000 + 106 12D-2 0.00000 0.00000 0.17788 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 1.19050 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 -0.25291 0.00000 + 111 13D-2 0.00000 0.00000 -0.25291 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 -3.99110 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.66983 0.00000 + 116 14D-2 0.00000 0.00000 0.66983 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -1.05325 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.02475 0.00000 + 121 15D-2 0.00000 0.00000 0.02475 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.31089 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 -0.57895 0.00000 + 126 16F-2 0.00000 0.00000 -0.57895 0.00000 0.00000 + 127 16F+3 0.00000 -0.46063 0.00000 0.00000 0.00000 + 128 16F-3 -0.46063 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 -0.85604 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.57356 0.00000 + 133 17F-2 0.00000 0.00000 0.57356 0.00000 0.00000 + 134 17F+3 0.00000 0.27756 0.00000 0.00000 0.00000 + 135 17F-3 0.27756 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 -0.96914 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -0.75784 0.00000 + 140 18F-2 0.00000 0.00000 -0.75784 0.00000 0.00000 + 141 18F+3 0.00000 -0.44127 0.00000 0.00000 0.00000 + 142 18F-3 -0.44127 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.92810 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.32860 0.00000 + 147 19G-2 0.00000 0.00000 0.32860 0.00000 0.00000 + 148 19G+3 0.00000 0.64029 0.00000 0.00000 0.00000 + 149 19G-3 0.64029 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 -0.25911 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.38249 0.00000 + 156 20G-2 0.00000 0.00000 -0.38249 0.00000 0.00000 + 157 20G+3 0.00000 -0.57549 0.00000 0.00000 0.00000 + 158 20G-3 -0.57549 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 -0.18498 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 1.22866 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.45349 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -0.27635 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 -0.14141 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.11449 0.00000 + 182 10D-2 0.00000 0.00000 0.11449 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 1.27069 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.16012 0.00000 + 187 11D-2 0.00000 0.00000 0.16012 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.03937 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -0.57568 0.00000 + 192 12D-2 0.00000 0.00000 -0.57568 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.06686 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.39570 0.00000 + 197 13F-2 0.00000 0.00000 0.39570 0.00000 0.00000 + 198 13F+3 0.00000 -0.39839 0.00000 0.00000 0.00000 + 199 13F-3 -0.39839 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.34843 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 -0.22313 0.00000 + 204 14F-2 0.00000 0.00000 -0.22313 0.00000 0.00000 + 205 14F+3 0.00000 0.04013 0.00000 0.00000 0.00000 + 206 14F-3 0.04013 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.18498 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 -1.22866 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 -0.45349 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.27635 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.14141 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.11449 0.00000 + 228 10D-2 0.00000 0.00000 0.11449 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 1.27069 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.16012 0.00000 + 233 11D-2 0.00000 0.00000 0.16012 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -0.03937 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 -0.57568 0.00000 + 238 12D-2 0.00000 0.00000 -0.57568 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 -0.06686 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 -0.39570 0.00000 + 243 13F-2 0.00000 0.00000 -0.39570 0.00000 0.00000 + 244 13F+3 0.00000 0.39839 0.00000 0.00000 0.00000 + 245 13F-3 0.39839 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 -0.34843 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.22313 0.00000 + 250 14F-2 0.00000 0.00000 0.22313 0.00000 0.00000 + 251 14F+3 0.00000 -0.04013 0.00000 0.00000 0.00000 + 252 14F-3 -0.04013 0.00000 0.00000 0.00000 0.00000 + 191 192 193 194 195 + (PIG)--V (PHIU)-- (PHIU)-- (DLTG)-- (DLTG)-- + Eigenvalues -- 6.46548 6.48392 6.48392 6.70618 6.70618 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.47134 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY -1.15588 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 7.07366 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 4.07288 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.32336 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 -0.00098 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.91385 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.91385 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 1.19050 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.93849 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.93849 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 -3.99110 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -0.19606 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.19606 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 -1.05325 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.05475 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.05475 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.31089 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 -0.15501 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.15501 + 47 16F+3 0.00000 0.73661 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.73661 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.85604 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.21329 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.21329 + 54 17F+3 0.00000 -0.49218 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 -0.49218 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.96914 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.02146 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.02146 + 61 18F+3 0.00000 0.16976 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.16976 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.92810 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.29908 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.29908 + 68 19G+3 0.00000 0.03204 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.03204 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -0.25911 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.38920 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.38920 + 77 20G+3 0.00000 -0.08963 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 -0.08963 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY -0.47134 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 1.15588 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY -7.07366 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY -4.07288 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY -0.32336 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 -0.00098 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.91385 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 -0.91385 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 1.19050 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.93849 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.93849 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 -3.99110 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -0.19606 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 -0.19606 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -1.05325 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.05475 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.05475 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 -0.31089 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.15501 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.15501 + 127 16F+3 0.00000 0.73661 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.73661 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 -0.85604 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 -0.21329 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 -0.21329 + 134 17F+3 0.00000 -0.49218 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 -0.49218 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -0.96914 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -0.02146 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 -0.02146 + 141 18F+3 0.00000 0.16976 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.16976 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.92810 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.29908 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.29908 + 148 19G+3 0.00000 -0.03204 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 -0.03204 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 -0.25911 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.38920 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 -0.38920 + 157 20G+3 0.00000 0.08963 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.08963 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.18498 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 1.22866 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.45349 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.27635 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.14141 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.03416 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.03416 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 1.27069 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 -0.03844 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 -0.03844 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.03937 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -0.04128 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 -0.04128 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.06686 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.11406 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.11406 + 198 13F+3 0.00000 0.40827 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.40827 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.34843 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 -0.22518 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 -0.22518 + 205 14F+3 0.00000 -0.07163 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 -0.07163 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.18498 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -1.22866 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY -0.45349 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.27635 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.14141 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.03416 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.03416 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 1.27069 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 -0.03844 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 -0.03844 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.03937 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 -0.04128 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 -0.04128 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.06686 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 -0.11406 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 -0.11406 + 244 13F+3 0.00000 0.40827 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.40827 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.34843 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.22518 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.22518 + 251 14F+3 0.00000 -0.07163 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 -0.07163 0.00000 0.00000 + 196 197 198 199 200 + (SGU)--V (PIG)--V (PIG)--V (PHIU)-- (PHIU)-- + Eigenvalues -- 6.79362 6.81062 6.81062 6.81831 6.81831 + 1 1 C 1S 0.00745 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.01278 0.00000 0.00000 0.00000 0.00000 + 3 3S 8.69608 0.00000 0.00000 0.00000 0.00000 + 4 4S -68.20877 0.00000 0.00000 0.00000 0.00000 + 5 5S -1.94282 0.00000 0.00000 0.00000 0.00000 + 6 6S 44.34237 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.84331 0.00000 0.00000 + 8 7PY 0.00000 -0.84331 0.00000 0.00000 0.00000 + 9 7PZ 0.24431 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 1.39721 0.00000 0.00000 + 11 8PY 0.00000 1.39721 0.00000 0.00000 0.00000 + 12 8PZ -2.93731 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.56138 0.00000 0.00000 + 14 9PY 0.00000 0.56138 0.00000 0.00000 0.00000 + 15 9PZ 67.25584 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -2.13687 0.00000 0.00000 + 17 10PY 0.00000 -2.13687 0.00000 0.00000 0.00000 + 18 10PZ 68.95718 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -0.12400 0.00000 0.00000 + 20 11PY 0.00000 -0.12400 0.00000 0.00000 0.00000 + 21 11PZ -7.26348 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.52611 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 -0.45385 0.00000 0.00000 + 24 12D-1 0.00000 -0.45385 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -6.23782 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 2.46802 0.00000 0.00000 + 29 13D-1 0.00000 2.46802 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 2.80407 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.32762 0.00000 0.00000 + 34 14D-1 0.00000 0.32762 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 4.81651 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 1.18474 0.00000 0.00000 + 39 15D-1 0.00000 1.18474 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.55785 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.23791 0.00000 0.00000 + 44 16F-1 0.00000 -0.23791 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 -0.43486 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.43486 + 49 17F 0 1.17782 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.54634 0.00000 0.00000 + 51 17F-1 0.00000 0.54634 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.27486 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.27486 + 56 18F 0 8.18958 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.88667 0.00000 0.00000 + 58 18F-1 0.00000 -0.88667 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.02215 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.02215 + 63 19G 0 0.27248 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.99230 0.00000 0.00000 + 65 19G-1 0.00000 0.99230 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 -0.37795 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.37795 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 3.48876 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 -0.52030 0.00000 0.00000 + 74 20G-1 0.00000 -0.52030 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.26507 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.26507 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.00745 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.01278 0.00000 0.00000 0.00000 0.00000 + 83 3S -8.69608 0.00000 0.00000 0.00000 0.00000 + 84 4S 68.20877 0.00000 0.00000 0.00000 0.00000 + 85 5S 1.94282 0.00000 0.00000 0.00000 0.00000 + 86 6S -44.34237 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.84331 0.00000 0.00000 + 88 7PY 0.00000 0.84331 0.00000 0.00000 0.00000 + 89 7PZ 0.24431 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -1.39721 0.00000 0.00000 + 91 8PY 0.00000 -1.39721 0.00000 0.00000 0.00000 + 92 8PZ -2.93731 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.56138 0.00000 0.00000 + 94 9PY 0.00000 -0.56138 0.00000 0.00000 0.00000 + 95 9PZ 67.25584 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 2.13687 0.00000 0.00000 + 97 10PY 0.00000 2.13687 0.00000 0.00000 0.00000 + 98 10PZ 68.95718 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.12400 0.00000 0.00000 + 100 11PY 0.00000 0.12400 0.00000 0.00000 0.00000 + 101 11PZ -7.26348 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 -0.52611 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.45385 0.00000 0.00000 + 104 12D-1 0.00000 -0.45385 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 6.23782 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 2.46802 0.00000 0.00000 + 109 13D-1 0.00000 2.46802 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -2.80407 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.32762 0.00000 0.00000 + 114 14D-1 0.00000 0.32762 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -4.81651 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 1.18474 0.00000 0.00000 + 119 15D-1 0.00000 1.18474 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.55785 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.23791 0.00000 0.00000 + 124 16F-1 0.00000 0.23791 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 -0.43486 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 -0.43486 + 129 17F 0 1.17782 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.54634 0.00000 0.00000 + 131 17F-1 0.00000 -0.54634 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.27486 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.27486 + 136 18F 0 8.18958 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.88667 0.00000 0.00000 + 138 18F-1 0.00000 0.88667 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.02215 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.02215 + 143 19G 0 -0.27248 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.99230 0.00000 0.00000 + 145 19G-1 0.00000 0.99230 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.37795 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.37795 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -3.48876 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.52030 0.00000 0.00000 + 154 20G-1 0.00000 -0.52030 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 -0.26507 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 -0.26507 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.01006 0.00000 0.00000 0.00000 0.00000 + 162 2S 4.92037 0.00000 0.00000 0.00000 0.00000 + 163 3S 39.86022 0.00000 0.00000 0.00000 0.00000 + 164 4S 72.58950 0.00000 0.00000 0.00000 0.00000 + 165 5S -3.00764 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.10271 0.00000 0.00000 + 167 6PY 0.00000 -0.10271 0.00000 0.00000 0.00000 + 168 6PZ -0.27520 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.95454 0.00000 0.00000 + 170 7PY 0.00000 0.95454 0.00000 0.00000 0.00000 + 171 7PZ 0.10275 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.66347 0.00000 0.00000 + 173 8PY 0.00000 0.66347 0.00000 0.00000 0.00000 + 174 8PZ 3.82836 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 1.21066 0.00000 0.00000 + 176 9PY 0.00000 1.21066 0.00000 0.00000 0.00000 + 177 9PZ 10.68864 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 -0.03747 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.01644 0.00000 0.00000 + 180 10D-1 0.00000 -0.01644 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -1.44309 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 1.44318 0.00000 0.00000 + 185 11D-1 0.00000 1.44318 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -1.36201 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 1.16125 0.00000 0.00000 + 190 12D-1 0.00000 1.16125 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.33867 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.07048 0.00000 0.00000 + 195 13F-1 0.00000 0.07048 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.63518 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.63518 + 200 14F 0 -0.29898 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.80482 0.00000 0.00000 + 202 14F-1 0.00000 0.80482 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 -0.33984 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 -0.33984 + 207 4 H 1S 0.01006 0.00000 0.00000 0.00000 0.00000 + 208 2S -4.92037 0.00000 0.00000 0.00000 0.00000 + 209 3S -39.86022 0.00000 0.00000 0.00000 0.00000 + 210 4S -72.58950 0.00000 0.00000 0.00000 0.00000 + 211 5S 3.00764 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.10271 0.00000 0.00000 + 213 6PY 0.00000 0.10271 0.00000 0.00000 0.00000 + 214 6PZ -0.27520 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.95454 0.00000 0.00000 + 216 7PY 0.00000 -0.95454 0.00000 0.00000 0.00000 + 217 7PZ 0.10275 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.66347 0.00000 0.00000 + 219 8PY 0.00000 -0.66347 0.00000 0.00000 0.00000 + 220 8PZ 3.82836 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -1.21066 0.00000 0.00000 + 222 9PY 0.00000 -1.21066 0.00000 0.00000 0.00000 + 223 9PZ 10.68864 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.03747 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.01644 0.00000 0.00000 + 226 10D-1 0.00000 -0.01644 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 1.44309 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 1.44318 0.00000 0.00000 + 231 11D-1 0.00000 1.44318 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 1.36201 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 1.16125 0.00000 0.00000 + 236 12D-1 0.00000 1.16125 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.33867 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.07048 0.00000 0.00000 + 241 13F-1 0.00000 -0.07048 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.63518 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.63518 + 246 14F 0 -0.29898 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 -0.80482 0.00000 0.00000 + 248 14F-1 0.00000 -0.80482 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 -0.33984 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 -0.33984 + 201 202 203 204 205 + (PHIG)-- (PHIG)-- (PIU)--V (PIU)--V (SGG)--V + Eigenvalues -- 6.83104 6.83104 6.92175 6.92175 6.95909 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.05527 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.01584 + 3 3S 0.00000 0.00000 0.00000 0.00000 1.34623 + 4 4S 0.00000 0.00000 0.00000 0.00000 -13.61743 + 5 5S 0.00000 0.00000 0.00000 0.00000 -20.70671 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.86627 + 7 7PX 0.00000 0.00000 0.00000 -0.90503 0.00000 + 8 7PY 0.00000 0.00000 -0.90503 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00500 + 10 8PX 0.00000 0.00000 0.00000 2.38499 0.00000 + 11 8PY 0.00000 0.00000 2.38499 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.15977 + 13 9PX 0.00000 0.00000 0.00000 1.85699 0.00000 + 14 9PY 0.00000 0.00000 1.85699 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -11.54987 + 16 10PX 0.00000 0.00000 0.00000 -0.89851 0.00000 + 17 10PY 0.00000 0.00000 -0.89851 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 -10.43289 + 19 11PX 0.00000 0.00000 0.00000 0.03685 0.00000 + 20 11PY 0.00000 0.00000 0.03685 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00980 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.15621 + 23 12D+1 0.00000 0.00000 0.00000 0.02157 0.00000 + 24 12D-1 0.00000 0.00000 0.02157 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -2.31289 + 28 13D+1 0.00000 0.00000 0.00000 -1.35328 0.00000 + 29 13D-1 0.00000 0.00000 -1.35328 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -3.46454 + 33 14D+1 0.00000 0.00000 0.00000 3.51377 0.00000 + 34 14D-1 0.00000 0.00000 3.51377 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.31950 + 38 15D+1 0.00000 0.00000 0.00000 -0.02730 0.00000 + 39 15D-1 0.00000 0.00000 -0.02730 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.87870 + 43 16F+1 0.00000 0.00000 0.00000 0.31530 0.00000 + 44 16F-1 0.00000 0.00000 0.31530 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.63279 0.00000 0.00000 0.00000 + 48 16F-3 0.63279 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.12543 + 50 17F+1 0.00000 0.00000 0.00000 -1.81477 0.00000 + 51 17F-1 0.00000 0.00000 -1.81477 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -0.61494 0.00000 0.00000 0.00000 + 55 17F-3 -0.61494 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.89743 + 57 18F+1 0.00000 0.00000 0.00000 -1.95016 0.00000 + 58 18F-1 0.00000 0.00000 -1.95016 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -0.02011 0.00000 0.00000 0.00000 + 62 18F-3 -0.02011 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.85622 + 64 19G+1 0.00000 0.00000 0.00000 -0.41731 0.00000 + 65 19G-1 0.00000 0.00000 -0.41731 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.01853 0.00000 0.00000 0.00000 + 69 19G-3 0.01853 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 1.12216 + 73 20G+1 0.00000 0.00000 0.00000 1.80444 0.00000 + 74 20G-1 0.00000 0.00000 1.80444 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.42473 0.00000 0.00000 0.00000 + 78 20G-3 0.42473 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.05527 + 82 2S 0.00000 0.00000 0.00000 0.00000 -0.01584 + 83 3S 0.00000 0.00000 0.00000 0.00000 1.34623 + 84 4S 0.00000 0.00000 0.00000 0.00000 -13.61743 + 85 5S 0.00000 0.00000 0.00000 0.00000 -20.70671 + 86 6S 0.00000 0.00000 0.00000 0.00000 -0.86627 + 87 7PX 0.00000 0.00000 0.00000 -0.90503 0.00000 + 88 7PY 0.00000 0.00000 -0.90503 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00500 + 90 8PX 0.00000 0.00000 0.00000 2.38499 0.00000 + 91 8PY 0.00000 0.00000 2.38499 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 1.15977 + 93 9PX 0.00000 0.00000 0.00000 1.85699 0.00000 + 94 9PY 0.00000 0.00000 1.85699 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 11.54987 + 96 10PX 0.00000 0.00000 0.00000 -0.89851 0.00000 + 97 10PY 0.00000 0.00000 -0.89851 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 10.43289 + 99 11PX 0.00000 0.00000 0.00000 0.03685 0.00000 + 100 11PY 0.00000 0.00000 0.03685 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00980 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.15621 + 103 12D+1 0.00000 0.00000 0.00000 -0.02157 0.00000 + 104 12D-1 0.00000 0.00000 -0.02157 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 -2.31289 + 108 13D+1 0.00000 0.00000 0.00000 1.35328 0.00000 + 109 13D-1 0.00000 0.00000 1.35328 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 -3.46454 + 113 14D+1 0.00000 0.00000 0.00000 -3.51377 0.00000 + 114 14D-1 0.00000 0.00000 -3.51377 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.31950 + 118 15D+1 0.00000 0.00000 0.00000 0.02730 0.00000 + 119 15D-1 0.00000 0.00000 0.02730 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.87870 + 123 16F+1 0.00000 0.00000 0.00000 0.31530 0.00000 + 124 16F-1 0.00000 0.00000 0.31530 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 -0.63279 0.00000 0.00000 0.00000 + 128 16F-3 -0.63279 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 -0.12543 + 130 17F+1 0.00000 0.00000 0.00000 -1.81477 0.00000 + 131 17F-1 0.00000 0.00000 -1.81477 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.61494 0.00000 0.00000 0.00000 + 135 17F-3 0.61494 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.89743 + 137 18F+1 0.00000 0.00000 0.00000 -1.95016 0.00000 + 138 18F-1 0.00000 0.00000 -1.95016 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.02011 0.00000 0.00000 0.00000 + 142 18F-3 0.02011 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 -0.85622 + 144 19G+1 0.00000 0.00000 0.00000 0.41731 0.00000 + 145 19G-1 0.00000 0.00000 0.41731 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.01853 0.00000 0.00000 0.00000 + 149 19G-3 0.01853 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 1.12216 + 153 20G+1 0.00000 0.00000 0.00000 -1.80444 0.00000 + 154 20G-1 0.00000 0.00000 -1.80444 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.42473 0.00000 0.00000 0.00000 + 158 20G-3 0.42473 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.02900 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.36447 + 163 3S 0.00000 0.00000 0.00000 0.00000 22.12090 + 164 4S 0.00000 0.00000 0.00000 0.00000 13.98449 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.19713 + 166 6PX 0.00000 0.00000 0.00000 -0.06837 0.00000 + 167 6PY 0.00000 0.00000 -0.06837 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 -0.46151 + 169 7PX 0.00000 0.00000 0.00000 -0.03408 0.00000 + 170 7PY 0.00000 0.00000 -0.03408 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 2.91053 + 172 8PX 0.00000 0.00000 0.00000 -0.02304 0.00000 + 173 8PY 0.00000 0.00000 -0.02304 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 7.95996 + 175 9PX 0.00000 0.00000 0.00000 0.12779 0.00000 + 176 9PY 0.00000 0.00000 0.12779 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 3.29759 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.01745 + 179 10D+1 0.00000 0.00000 0.00000 0.11436 0.00000 + 180 10D-1 0.00000 0.00000 0.11436 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 1.33400 + 184 11D+1 0.00000 0.00000 0.00000 0.50230 0.00000 + 185 11D-1 0.00000 0.00000 0.50230 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.18140 + 189 12D+1 0.00000 0.00000 0.00000 -0.44631 0.00000 + 190 12D-1 0.00000 0.00000 -0.44631 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.14595 + 194 13F+1 0.00000 0.00000 0.00000 0.26565 0.00000 + 195 13F-1 0.00000 0.00000 0.26565 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.57381 0.00000 0.00000 0.00000 + 199 13F-3 0.57381 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 -0.39058 + 201 14F+1 0.00000 0.00000 0.00000 -0.00666 0.00000 + 202 14F-1 0.00000 0.00000 -0.00666 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 -0.10396 0.00000 0.00000 0.00000 + 206 14F-3 -0.10396 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.02900 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.36447 + 209 3S 0.00000 0.00000 0.00000 0.00000 22.12090 + 210 4S 0.00000 0.00000 0.00000 0.00000 13.98449 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.19713 + 212 6PX 0.00000 0.00000 0.00000 -0.06837 0.00000 + 213 6PY 0.00000 0.00000 -0.06837 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.46151 + 215 7PX 0.00000 0.00000 0.00000 -0.03408 0.00000 + 216 7PY 0.00000 0.00000 -0.03408 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 -2.91053 + 218 8PX 0.00000 0.00000 0.00000 -0.02304 0.00000 + 219 8PY 0.00000 0.00000 -0.02304 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 -7.95996 + 221 9PX 0.00000 0.00000 0.00000 0.12779 0.00000 + 222 9PY 0.00000 0.00000 0.12779 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 -3.29759 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.01745 + 225 10D+1 0.00000 0.00000 0.00000 -0.11436 0.00000 + 226 10D-1 0.00000 0.00000 -0.11436 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 1.33400 + 230 11D+1 0.00000 0.00000 0.00000 -0.50230 0.00000 + 231 11D-1 0.00000 0.00000 -0.50230 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.18140 + 235 12D+1 0.00000 0.00000 0.00000 0.44631 0.00000 + 236 12D-1 0.00000 0.00000 0.44631 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 -0.14595 + 240 13F+1 0.00000 0.00000 0.00000 0.26565 0.00000 + 241 13F-1 0.00000 0.00000 0.26565 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 -0.57381 0.00000 0.00000 0.00000 + 245 13F-3 -0.57381 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.39058 + 247 14F+1 0.00000 0.00000 0.00000 -0.00666 0.00000 + 248 14F-1 0.00000 0.00000 -0.00666 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.10396 0.00000 0.00000 0.00000 + 252 14F-3 0.10396 0.00000 0.00000 0.00000 0.00000 + 206 207 208 209 210 + (PHIG)-- (PHIG)-- (DLTU)-- (DLTU)-- (SGU)--V + Eigenvalues -- 7.22763 7.22763 7.30451 7.30451 7.62213 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06569 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.29832 + 3 3S 0.00000 0.00000 0.00000 0.00000 -4.92907 + 4 4S 0.00000 0.00000 0.00000 0.00000 58.68876 + 5 5S 0.00000 0.00000 0.00000 0.00000 56.28295 + 6 6S 0.00000 0.00000 0.00000 0.00000 9.22766 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.45874 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -2.19991 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -31.43430 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 -32.25696 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -1.60988 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.85659 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.88099 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 -0.88099 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 9.66641 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 1.38326 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 1.38326 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 9.19746 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.98575 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.98575 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 2.16365 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.09840 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.09840 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.08412 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 -0.15793 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 -0.15793 0.00000 + 47 16F+3 0.00000 0.46476 0.00000 0.00000 0.00000 + 48 16F-3 0.46476 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 -1.70235 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -1.02507 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 -1.02507 0.00000 + 54 17F+3 0.00000 -0.55116 0.00000 0.00000 0.00000 + 55 17F-3 -0.55116 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 -2.48064 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.13633 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.13633 0.00000 + 61 18F+3 0.00000 0.05588 0.00000 0.00000 0.00000 + 62 18F-3 0.05588 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 1.16631 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.07061 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 -0.07061 0.00000 + 68 19G+3 0.00000 -0.89671 0.00000 0.00000 0.00000 + 69 19G-3 -0.89671 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.74237 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.69752 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.69752 0.00000 + 77 20G+3 0.00000 0.92154 0.00000 0.00000 0.00000 + 78 20G-3 0.92154 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.06569 + 82 2S 0.00000 0.00000 0.00000 0.00000 -0.29832 + 83 3S 0.00000 0.00000 0.00000 0.00000 4.92907 + 84 4S 0.00000 0.00000 0.00000 0.00000 -58.68876 + 85 5S 0.00000 0.00000 0.00000 0.00000 -56.28295 + 86 6S 0.00000 0.00000 0.00000 0.00000 -9.22766 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.45874 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 -2.19991 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 -31.43430 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 -32.25696 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -1.60988 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.85659 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.88099 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.88099 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 -9.66641 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -1.38326 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 -1.38326 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 -9.19746 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 -0.98575 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 -0.98575 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 -2.16365 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 -0.09840 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 -0.09840 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.08412 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 -0.15793 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 -0.15793 0.00000 + 127 16F+3 0.00000 -0.46476 0.00000 0.00000 0.00000 + 128 16F-3 -0.46476 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 -1.70235 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 -1.02507 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 -1.02507 0.00000 + 134 17F+3 0.00000 0.55116 0.00000 0.00000 0.00000 + 135 17F-3 0.55116 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 -2.48064 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.13633 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.13633 0.00000 + 141 18F+3 0.00000 -0.05588 0.00000 0.00000 0.00000 + 142 18F-3 -0.05588 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 -1.16631 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.07061 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.07061 0.00000 + 148 19G+3 0.00000 -0.89671 0.00000 0.00000 0.00000 + 149 19G-3 -0.89671 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.74237 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 -0.69752 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 -0.69752 0.00000 + 157 20G+3 0.00000 0.92154 0.00000 0.00000 0.00000 + 158 20G-3 0.92154 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14611 + 162 2S 0.00000 0.00000 0.00000 0.00000 1.47951 + 163 3S 0.00000 0.00000 0.00000 0.00000 4.64900 + 164 4S 0.00000 0.00000 0.00000 0.00000 -16.27564 + 165 5S 0.00000 0.00000 0.00000 0.00000 -0.80699 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 -0.16911 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 3.21755 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 2.83913 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 -4.15827 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.34017 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.05911 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.05911 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 1.43004 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.09693 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.09693 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 -0.52442 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.51196 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.51196 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.59259 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 -0.49352 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 -0.49352 0.00000 + 198 13F+3 0.00000 -0.37149 0.00000 0.00000 0.00000 + 199 13F-3 -0.37149 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 -0.36603 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.32039 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.32039 0.00000 + 205 14F+3 0.00000 0.36084 0.00000 0.00000 0.00000 + 206 14F-3 0.36084 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.14611 + 208 2S 0.00000 0.00000 0.00000 0.00000 -1.47951 + 209 3S 0.00000 0.00000 0.00000 0.00000 -4.64900 + 210 4S 0.00000 0.00000 0.00000 0.00000 16.27564 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.80699 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 -0.16911 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 3.21755 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 2.83913 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 -4.15827 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 -0.34017 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 -0.05911 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 -0.05911 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 -1.43004 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 -0.09693 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 -0.09693 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.52442 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 -0.51196 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 -0.51196 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.59259 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 -0.49352 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 -0.49352 0.00000 + 244 13F+3 0.00000 0.37149 0.00000 0.00000 0.00000 + 245 13F-3 0.37149 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 -0.36603 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.32039 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.32039 0.00000 + 251 14F+3 0.00000 -0.36084 0.00000 0.00000 0.00000 + 252 14F-3 -0.36084 0.00000 0.00000 0.00000 0.00000 + 211 212 213 214 215 + (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V + Eigenvalues -- 7.90641 7.94978 7.94978 8.07495 8.07495 + 1 1 C 1S 0.02027 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.04020 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.21609 0.00000 0.00000 0.00000 0.00000 + 4 4S -4.18399 0.00000 0.00000 0.00000 0.00000 + 5 5S -2.20603 0.00000 0.00000 0.00000 0.00000 + 6 6S -0.76530 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.23345 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.23345 + 9 7PZ -0.69297 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.60597 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.60597 + 12 8PZ 0.60452 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 -8.85795 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -8.85795 + 15 9PZ -4.82464 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 -6.79003 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -6.79003 + 18 10PZ -0.01092 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.42024 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.42024 + 21 11PZ -0.06654 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.03006 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -1.27336 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -1.27336 + 25 12D+2 0.00000 -0.46278 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 -0.46278 0.00000 0.00000 + 27 13D 0 -0.81585 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 5.36139 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 5.36139 + 30 13D+2 0.00000 1.07336 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 1.07336 0.00000 0.00000 + 32 14D 0 -0.77339 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 9.47364 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 9.47364 + 35 14D+2 0.00000 3.64129 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 3.64129 0.00000 0.00000 + 37 15D 0 -0.50543 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 2.73685 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 2.73685 + 40 15D+2 0.00000 0.17882 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.17882 0.00000 0.00000 + 42 16F 0 -0.12545 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.17975 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.17975 + 45 16F+2 0.00000 0.94304 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.94304 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.71649 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -1.97287 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -1.97287 + 52 17F+2 0.00000 -2.28386 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 -2.28386 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.24036 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.68850 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.68850 + 59 18F+2 0.00000 -2.28945 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 -2.28945 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.52304 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.29064 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.29064 + 66 19G+2 0.00000 -0.33419 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 -0.33419 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.11432 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 1.19327 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 1.19327 + 75 20G+2 0.00000 1.24697 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 1.24697 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.02027 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.04020 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.21609 0.00000 0.00000 0.00000 0.00000 + 84 4S -4.18399 0.00000 0.00000 0.00000 0.00000 + 85 5S -2.20603 0.00000 0.00000 0.00000 0.00000 + 86 6S -0.76530 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.23345 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 -0.23345 + 89 7PZ 0.69297 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.60597 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.60597 + 92 8PZ -0.60452 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 8.85795 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 8.85795 + 95 9PZ 4.82464 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 6.79003 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 6.79003 + 98 10PZ 0.01092 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.42024 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.42024 + 101 11PZ 0.06654 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.03006 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 -1.27336 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -1.27336 + 105 12D+2 0.00000 0.46278 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.46278 0.00000 0.00000 + 107 13D 0 -0.81585 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 5.36139 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 5.36139 + 110 13D+2 0.00000 -1.07336 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 -1.07336 0.00000 0.00000 + 112 14D 0 -0.77339 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 9.47364 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 9.47364 + 115 14D+2 0.00000 -3.64129 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 -3.64129 0.00000 0.00000 + 117 15D 0 -0.50543 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 2.73685 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 2.73685 + 120 15D+2 0.00000 -0.17882 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 -0.17882 0.00000 0.00000 + 122 16F 0 0.12545 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.17975 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 -0.17975 + 125 16F+2 0.00000 0.94304 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.94304 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.71649 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 1.97287 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 1.97287 + 132 17F+2 0.00000 -2.28386 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 -2.28386 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.24036 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.68850 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.68850 + 139 18F+2 0.00000 -2.28945 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 -2.28945 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.52304 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.29064 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.29064 + 146 19G+2 0.00000 0.33419 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.33419 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.11432 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 1.19327 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 1.19327 + 155 20G+2 0.00000 -1.24697 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 -1.24697 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.11981 0.00000 0.00000 0.00000 0.00000 + 162 2S 1.33931 0.00000 0.00000 0.00000 0.00000 + 163 3S 5.35746 0.00000 0.00000 0.00000 0.00000 + 164 4S 1.88343 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.14654 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.09532 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.09532 + 168 6PZ 0.19749 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.54923 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.54923 + 171 7PZ 0.66257 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 3.77554 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 3.77554 + 174 8PZ 2.44915 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 2.05013 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 2.05013 + 177 9PZ 0.05703 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.15389 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 -0.14154 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 -0.14154 + 181 10D+2 0.00000 0.12607 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.12607 0.00000 0.00000 + 183 11D 0 0.34953 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 1.28524 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 1.28524 + 186 11D+2 0.00000 0.05694 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.05694 0.00000 0.00000 + 188 12D 0 -0.20680 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 1.05238 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 1.05238 + 191 12D+2 0.00000 -0.88118 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 -0.88118 0.00000 0.00000 + 193 13F 0 0.71560 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.49261 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.49261 + 196 13F+2 0.00000 0.21532 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.21532 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.42757 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.12540 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.12540 + 203 14F+2 0.00000 -0.34336 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 -0.34336 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.11981 0.00000 0.00000 0.00000 0.00000 + 208 2S 1.33931 0.00000 0.00000 0.00000 0.00000 + 209 3S 5.35746 0.00000 0.00000 0.00000 0.00000 + 210 4S 1.88343 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.14654 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 -0.09532 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 -0.09532 + 214 6PZ -0.19749 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.54923 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -0.54923 + 217 7PZ -0.66257 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -3.77554 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 -3.77554 + 220 8PZ -2.44915 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -2.05013 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -2.05013 + 223 9PZ -0.05703 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.15389 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 -0.14154 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 -0.14154 + 227 10D+2 0.00000 -0.12607 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 -0.12607 0.00000 0.00000 + 229 11D 0 0.34953 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 1.28524 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 1.28524 + 232 11D+2 0.00000 -0.05694 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 -0.05694 0.00000 0.00000 + 234 12D 0 -0.20680 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 1.05238 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 1.05238 + 237 12D+2 0.00000 0.88118 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.88118 0.00000 0.00000 + 239 13F 0 -0.71560 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 -0.49261 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 -0.49261 + 242 13F+2 0.00000 0.21532 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.21532 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.42757 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 -0.12540 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 -0.12540 + 249 14F+2 0.00000 -0.34336 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 -0.34336 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 217 218 219 220 + (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V (PIU)--V + Eigenvalues -- 8.24294 8.24294 8.29117 8.29117 8.32861 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.12665 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.12665 0.02456 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.34948 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.34948 -0.18771 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 3.53567 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 3.53567 -0.65648 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 2.54957 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 2.54957 1.40047 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.38617 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.38617 0.00381 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.18377 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.18377 0.48811 + 25 12D+2 0.15379 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.15379 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 2.92621 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 2.92621 0.50914 + 30 13D+2 -0.16543 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 -0.16543 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.26976 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.26976 -1.03271 + 35 14D+2 0.13110 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.13110 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.22633 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.22633 0.40606 + 40 15D+2 0.03289 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.03289 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.15932 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.15932 0.41014 + 45 16F+2 -0.54600 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 -0.54600 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.56285 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.56285 0.20878 + 52 17F+2 -0.17255 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 -0.17255 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.55582 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.55582 1.20153 + 59 18F+2 0.19672 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.19672 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 1.25648 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 1.25648 0.10198 + 66 19G+2 -0.48311 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 -0.48311 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 -0.64708 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.64708 -0.79256 + 75 20G+2 -0.31801 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 -0.31801 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.12665 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.12665 0.02456 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.34948 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.34948 -0.18771 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -3.53567 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -3.53567 -0.65648 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -2.54957 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -2.54957 1.40047 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.38617 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.38617 0.00381 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.18377 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.18377 -0.48811 + 105 12D+2 0.15379 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.15379 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 2.92621 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 2.92621 -0.50914 + 110 13D+2 -0.16543 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 -0.16543 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.26976 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.26976 1.03271 + 115 14D+2 0.13110 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.13110 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.22633 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.22633 -0.40606 + 120 15D+2 0.03289 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.03289 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.15932 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.15932 0.41014 + 125 16F+2 0.54600 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.54600 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.56285 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.56285 0.20878 + 132 17F+2 0.17255 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.17255 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -0.55582 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.55582 1.20153 + 139 18F+2 -0.19672 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 -0.19672 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 1.25648 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 1.25648 -0.10198 + 146 19G+2 -0.48311 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 -0.48311 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.64708 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.64708 0.79256 + 155 20G+2 -0.31801 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 -0.31801 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.35917 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.35917 -0.64914 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.43639 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.43639 0.99704 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 3.16988 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 3.16988 -1.35062 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.79542 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.79542 -0.77565 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.30269 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.30269 0.13715 + 181 10D+2 -0.03793 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 -0.03793 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 2.34346 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 2.34346 -0.71801 + 186 11D+2 0.60604 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.60604 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.93901 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.93901 -0.10930 + 191 12D+2 -0.24640 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 -0.24640 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 1.06040 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 1.06040 -0.75938 + 196 13F+2 0.84546 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.84546 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.42717 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.42717 -0.06362 + 203 14F+2 -0.12344 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 -0.12344 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.35917 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.35917 -0.64914 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.43639 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.43639 0.99704 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -3.16988 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -3.16988 -1.35062 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.79542 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.79542 -0.77565 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.30269 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.30269 -0.13715 + 227 10D+2 -0.03793 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 -0.03793 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 2.34346 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 2.34346 0.71801 + 232 11D+2 0.60604 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.60604 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.93901 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.93901 0.10930 + 237 12D+2 -0.24640 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 -0.24640 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -1.06040 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 -1.06040 -0.75938 + 242 13F+2 -0.84546 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 -0.84546 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 -0.42717 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.42717 -0.06362 + 249 14F+2 0.12344 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.12344 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 222 223 224 225 + (PIU)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V + Eigenvalues -- 8.32861 8.41673 8.57354 8.59794 8.59794 + 1 1 C 1S 0.00000 -0.02551 0.01077 0.00000 0.00000 + 2 2S 0.00000 0.11437 -0.07467 0.00000 0.00000 + 3 3S 0.00000 -9.46496 -0.24541 0.00000 0.00000 + 4 4S 0.00000 50.66950 0.20717 0.00000 0.00000 + 5 5S 0.00000 -14.41224 10.40198 0.00000 0.00000 + 6 6S 0.00000 -1.68711 0.13364 0.00000 0.00000 + 7 7PX 0.02456 0.00000 0.00000 0.05460 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.05460 + 9 7PZ 0.00000 -0.60288 0.48041 0.00000 0.00000 + 10 8PX -0.18771 0.00000 0.00000 -0.19861 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.19861 + 12 8PZ 0.00000 0.65064 -2.96349 0.00000 0.00000 + 13 9PX -0.65648 0.00000 0.00000 -2.13022 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -2.13022 + 15 9PZ 0.00000 -18.03030 5.09169 0.00000 0.00000 + 16 10PX 1.40047 0.00000 0.00000 -1.45272 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -1.45272 + 18 10PZ 0.00000 2.91000 8.36098 0.00000 0.00000 + 19 11PX 0.00381 0.00000 0.00000 -0.07281 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.07281 + 21 11PZ 0.00000 0.15241 0.35974 0.00000 0.00000 + 22 12D 0 0.00000 -0.37306 -0.32902 0.00000 0.00000 + 23 12D+1 0.48811 0.00000 0.00000 0.83177 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.83177 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 8.60551 0.03889 0.00000 0.00000 + 28 13D+1 0.50914 0.00000 0.00000 -2.01769 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 -2.01769 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -0.67558 0.52089 0.00000 0.00000 + 33 14D+1 -1.03271 0.00000 0.00000 -0.31377 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.31377 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.68562 -0.65071 0.00000 0.00000 + 38 15D+1 0.40606 0.00000 0.00000 -0.54313 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.54313 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.88022 -0.23177 0.00000 0.00000 + 43 16F+1 0.41014 0.00000 0.00000 -0.17804 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.17804 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 1.96000 1.14883 0.00000 0.00000 + 50 17F+1 0.20878 0.00000 0.00000 -0.95496 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.95496 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -1.92571 0.82601 0.00000 0.00000 + 57 18F+1 1.20153 0.00000 0.00000 -0.45245 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.45245 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 1.66983 0.10786 0.00000 0.00000 + 64 19G+1 0.10198 0.00000 0.00000 -0.63782 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.63782 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -3.65378 -0.45952 0.00000 0.00000 + 73 20G+1 -0.79256 0.00000 0.00000 0.42450 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.42450 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.02551 0.01077 0.00000 0.00000 + 82 2S 0.00000 -0.11437 -0.07467 0.00000 0.00000 + 83 3S 0.00000 9.46496 -0.24541 0.00000 0.00000 + 84 4S 0.00000 -50.66950 0.20717 0.00000 0.00000 + 85 5S 0.00000 14.41224 10.40198 0.00000 0.00000 + 86 6S 0.00000 1.68711 0.13364 0.00000 0.00000 + 87 7PX 0.02456 0.00000 0.00000 0.05460 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.05460 + 89 7PZ 0.00000 -0.60288 -0.48041 0.00000 0.00000 + 90 8PX -0.18771 0.00000 0.00000 -0.19861 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.19861 + 92 8PZ 0.00000 0.65064 2.96349 0.00000 0.00000 + 93 9PX -0.65648 0.00000 0.00000 -2.13022 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -2.13022 + 95 9PZ 0.00000 -18.03030 -5.09169 0.00000 0.00000 + 96 10PX 1.40047 0.00000 0.00000 -1.45272 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -1.45272 + 98 10PZ 0.00000 2.91000 -8.36098 0.00000 0.00000 + 99 11PX 0.00381 0.00000 0.00000 -0.07281 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -0.07281 + 101 11PZ 0.00000 0.15241 -0.35974 0.00000 0.00000 + 102 12D 0 0.00000 0.37306 -0.32902 0.00000 0.00000 + 103 12D+1 -0.48811 0.00000 0.00000 -0.83177 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.83177 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -8.60551 0.03889 0.00000 0.00000 + 108 13D+1 -0.50914 0.00000 0.00000 2.01769 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 2.01769 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.67558 0.52089 0.00000 0.00000 + 113 14D+1 1.03271 0.00000 0.00000 0.31377 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.31377 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.68562 -0.65071 0.00000 0.00000 + 118 15D+1 -0.40606 0.00000 0.00000 0.54313 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.54313 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.88022 0.23177 0.00000 0.00000 + 123 16F+1 0.41014 0.00000 0.00000 -0.17804 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 -0.17804 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 1.96000 -1.14883 0.00000 0.00000 + 130 17F+1 0.20878 0.00000 0.00000 -0.95496 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -0.95496 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -1.92571 -0.82601 0.00000 0.00000 + 137 18F+1 1.20153 0.00000 0.00000 -0.45245 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.45245 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -1.66983 0.10786 0.00000 0.00000 + 144 19G+1 -0.10198 0.00000 0.00000 0.63782 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.63782 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 3.65378 -0.45952 0.00000 0.00000 + 153 20G+1 0.79256 0.00000 0.00000 -0.42450 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 -0.42450 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.14180 -0.17119 0.00000 0.00000 + 162 2S 0.00000 0.90496 -0.79980 0.00000 0.00000 + 163 3S 0.00000 4.53078 -4.29703 0.00000 0.00000 + 164 4S 0.00000 0.60838 -6.83229 0.00000 0.00000 + 165 5S 0.00000 0.05976 -0.07508 0.00000 0.00000 + 166 6PX -0.64914 0.00000 0.00000 0.44797 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.44797 + 168 6PZ 0.00000 -0.28932 0.66911 0.00000 0.00000 + 169 7PX 0.99704 0.00000 0.00000 0.08587 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.08587 + 171 7PZ 0.00000 4.14262 -0.91191 0.00000 0.00000 + 172 8PX -1.35062 0.00000 0.00000 2.85936 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 2.85936 + 174 8PZ 0.00000 6.17268 1.73044 0.00000 0.00000 + 175 9PX -0.77565 0.00000 0.00000 1.21797 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 1.21797 + 177 9PZ 0.00000 0.87419 -1.04899 0.00000 0.00000 + 178 10D 0 0.00000 0.02876 -0.58455 0.00000 0.00000 + 179 10D+1 0.13715 0.00000 0.00000 -0.50120 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 -0.50120 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 1.76945 1.56569 0.00000 0.00000 + 184 11D+1 -0.71801 0.00000 0.00000 1.78813 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 1.78813 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.71641 1.17292 0.00000 0.00000 + 189 12D+1 -0.10930 0.00000 0.00000 1.05014 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 1.05014 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00113 0.44191 0.00000 0.00000 + 194 13F+1 -0.75938 0.00000 0.00000 0.25156 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.25156 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.28038 0.57105 0.00000 0.00000 + 201 14F+1 -0.06362 0.00000 0.00000 0.59272 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.59272 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.14180 -0.17119 0.00000 0.00000 + 208 2S 0.00000 -0.90496 -0.79980 0.00000 0.00000 + 209 3S 0.00000 -4.53078 -4.29703 0.00000 0.00000 + 210 4S 0.00000 -0.60838 -6.83229 0.00000 0.00000 + 211 5S 0.00000 -0.05976 -0.07508 0.00000 0.00000 + 212 6PX -0.64914 0.00000 0.00000 0.44797 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.44797 + 214 6PZ 0.00000 -0.28932 -0.66911 0.00000 0.00000 + 215 7PX 0.99704 0.00000 0.00000 0.08587 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.08587 + 217 7PZ 0.00000 4.14262 0.91191 0.00000 0.00000 + 218 8PX -1.35062 0.00000 0.00000 2.85936 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 2.85936 + 220 8PZ 0.00000 6.17268 -1.73044 0.00000 0.00000 + 221 9PX -0.77565 0.00000 0.00000 1.21797 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 1.21797 + 223 9PZ 0.00000 0.87419 1.04899 0.00000 0.00000 + 224 10D 0 0.00000 -0.02876 -0.58455 0.00000 0.00000 + 225 10D+1 -0.13715 0.00000 0.00000 0.50120 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.50120 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -1.76945 1.56569 0.00000 0.00000 + 230 11D+1 0.71801 0.00000 0.00000 -1.78813 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 -1.78813 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.71641 1.17292 0.00000 0.00000 + 235 12D+1 0.10930 0.00000 0.00000 -1.05014 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 -1.05014 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.00113 -0.44191 0.00000 0.00000 + 240 13F+1 -0.75938 0.00000 0.00000 0.25156 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.25156 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.28038 -0.57105 0.00000 0.00000 + 247 14F+1 -0.06362 0.00000 0.00000 0.59272 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.59272 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 227 228 229 230 + (DLTU)-- (DLTU)-- (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 8.93662 8.93662 8.99791 9.38898 9.38898 + 1 1 C 1S 0.00000 0.00000 0.01011 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.16149 0.00000 0.00000 + 3 3S 0.00000 0.00000 -8.66951 0.00000 0.00000 + 4 4S 0.00000 0.00000 39.75048 0.00000 0.00000 + 5 5S 0.00000 0.00000 22.01117 0.00000 0.00000 + 6 6S 0.00000 0.00000 13.26530 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.11708 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.87671 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -36.77990 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 1.16248 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -2.20715 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.98855 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.63092 0.00000 0.00000 0.01493 0.00000 + 26 12D-2 0.00000 -0.63092 0.00000 0.00000 0.01493 + 27 13D 0 0.00000 0.00000 5.74552 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 1.99186 0.00000 0.00000 0.05411 0.00000 + 31 13D-2 0.00000 1.99186 0.00000 0.00000 0.05411 + 32 14D 0 0.00000 0.00000 3.64794 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 3.67733 0.00000 0.00000 -1.05479 0.00000 + 36 14D-2 0.00000 3.67733 0.00000 0.00000 -1.05479 + 37 15D 0 0.00000 0.00000 1.72654 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.09994 0.00000 0.00000 0.00098 0.00000 + 41 15D-2 0.00000 0.09994 0.00000 0.00000 0.00098 + 42 16F 0 0.00000 0.00000 -0.27111 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 -0.10959 0.00000 0.00000 0.10025 0.00000 + 46 16F-2 0.00000 -0.10959 0.00000 0.00000 0.10025 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.02268 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 -1.17088 0.00000 0.00000 -0.74127 0.00000 + 53 17F-2 0.00000 -1.17088 0.00000 0.00000 -0.74127 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 1.11701 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 -1.81487 0.00000 0.00000 -0.33160 0.00000 + 60 18F-2 0.00000 -1.81487 0.00000 0.00000 -0.33160 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.06693 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.76291 0.00000 0.00000 0.22534 0.00000 + 67 19G-2 0.00000 0.76291 0.00000 0.00000 0.22534 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -2.18479 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 1.40543 0.00000 0.00000 -1.07447 0.00000 + 76 20G-2 0.00000 1.40543 0.00000 0.00000 -1.07447 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.01011 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.16149 0.00000 0.00000 + 83 3S 0.00000 0.00000 8.66951 0.00000 0.00000 + 84 4S 0.00000 0.00000 -39.75048 0.00000 0.00000 + 85 5S 0.00000 0.00000 -22.01117 0.00000 0.00000 + 86 6S 0.00000 0.00000 -13.26530 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.11708 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -0.87671 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -36.77990 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 1.16248 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -2.20715 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.98855 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.63092 0.00000 0.00000 0.01493 0.00000 + 106 12D-2 0.00000 0.63092 0.00000 0.00000 0.01493 + 107 13D 0 0.00000 0.00000 -5.74552 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 -1.99186 0.00000 0.00000 0.05411 0.00000 + 111 13D-2 0.00000 -1.99186 0.00000 0.00000 0.05411 + 112 14D 0 0.00000 0.00000 -3.64794 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 -3.67733 0.00000 0.00000 -1.05479 0.00000 + 116 14D-2 0.00000 -3.67733 0.00000 0.00000 -1.05479 + 117 15D 0 0.00000 0.00000 -1.72654 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 -0.09994 0.00000 0.00000 0.00098 0.00000 + 121 15D-2 0.00000 -0.09994 0.00000 0.00000 0.00098 + 122 16F 0 0.00000 0.00000 -0.27111 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 -0.10959 0.00000 0.00000 -0.10025 0.00000 + 126 16F-2 0.00000 -0.10959 0.00000 0.00000 -0.10025 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.02268 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 -1.17088 0.00000 0.00000 0.74127 0.00000 + 133 17F-2 0.00000 -1.17088 0.00000 0.00000 0.74127 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 1.11701 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 -1.81487 0.00000 0.00000 0.33160 0.00000 + 140 18F-2 0.00000 -1.81487 0.00000 0.00000 0.33160 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.06693 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 -0.76291 0.00000 0.00000 0.22534 0.00000 + 147 19G-2 0.00000 -0.76291 0.00000 0.00000 0.22534 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 2.18479 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 -1.40543 0.00000 0.00000 -1.07447 0.00000 + 156 20G-2 0.00000 -1.40543 0.00000 0.00000 -1.07447 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.08812 0.00000 0.00000 + 162 2S 0.00000 0.00000 -1.12236 0.00000 0.00000 + 163 3S 0.00000 0.00000 -4.37992 0.00000 0.00000 + 164 4S 0.00000 0.00000 8.52975 0.00000 0.00000 + 165 5S 0.00000 0.00000 -0.98020 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 -0.51022 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 1.78376 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 -4.21470 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.50994 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.44123 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 -0.68119 0.00000 0.00000 -1.02394 0.00000 + 182 10D-2 0.00000 -0.68119 0.00000 0.00000 -1.02394 + 183 11D 0 0.00000 0.00000 -0.60222 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 1.50235 0.00000 0.00000 1.56024 0.00000 + 187 11D-2 0.00000 1.50235 0.00000 0.00000 1.56024 + 188 12D 0 0.00000 0.00000 -0.70601 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 -0.43808 0.00000 0.00000 0.68272 0.00000 + 192 12D-2 0.00000 -0.43808 0.00000 0.00000 0.68272 + 193 13F 0 0.00000 0.00000 -0.76168 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.66665 0.00000 0.00000 0.10986 0.00000 + 197 13F-2 0.00000 0.66665 0.00000 0.00000 0.10986 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.03963 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.23236 0.00000 0.00000 0.63021 0.00000 + 204 14F-2 0.00000 0.23236 0.00000 0.00000 0.63021 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.08812 0.00000 0.00000 + 208 2S 0.00000 0.00000 1.12236 0.00000 0.00000 + 209 3S 0.00000 0.00000 4.37992 0.00000 0.00000 + 210 4S 0.00000 0.00000 -8.52975 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.98020 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 -0.51022 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 1.78376 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 -4.21470 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.50994 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 -0.44123 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.68119 0.00000 0.00000 -1.02394 0.00000 + 228 10D-2 0.00000 0.68119 0.00000 0.00000 -1.02394 + 229 11D 0 0.00000 0.00000 0.60222 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 -1.50235 0.00000 0.00000 1.56024 0.00000 + 233 11D-2 0.00000 -1.50235 0.00000 0.00000 1.56024 + 234 12D 0 0.00000 0.00000 0.70601 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.43808 0.00000 0.00000 0.68272 0.00000 + 238 12D-2 0.00000 0.43808 0.00000 0.00000 0.68272 + 239 13F 0 0.00000 0.00000 -0.76168 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.66665 0.00000 0.00000 -0.10986 0.00000 + 243 13F-2 0.00000 0.66665 0.00000 0.00000 -0.10986 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.03963 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.23236 0.00000 0.00000 -0.63021 0.00000 + 250 14F-2 0.00000 0.23236 0.00000 0.00000 -0.63021 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 232 233 234 235 + (DLTU)-- (DLTU)-- (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 9.50834 9.50834 9.63954 9.74574 9.74574 + 1 1 C 1S 0.00000 0.00000 -0.11629 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.03095 0.00000 0.00000 + 3 3S 0.00000 0.00000 -6.23165 0.00000 0.00000 + 4 4S 0.00000 0.00000 26.66232 0.00000 0.00000 + 5 5S 0.00000 0.00000 -1.52932 0.00000 0.00000 + 6 6S 0.00000 0.00000 7.22671 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.12812 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 -0.12812 + 9 7PZ 0.00000 0.00000 0.38392 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.13250 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.13250 + 12 8PZ 0.00000 0.00000 -2.36004 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 4.08084 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 4.08084 + 15 9PZ 0.00000 0.00000 -13.91454 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.32271 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.32271 + 18 10PZ 0.00000 0.00000 4.11390 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.05537 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.05537 + 21 11PZ 0.00000 0.00000 -1.20914 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.34276 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.22522 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.22522 + 25 12D+2 -0.26466 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 -0.26466 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 5.17074 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 2.49626 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 2.49626 + 30 13D+2 0.99973 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.99973 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.81415 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 1.56279 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 1.56279 + 35 14D+2 -0.37451 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 -0.37451 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.78308 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.13324 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.13324 + 40 15D+2 -0.08416 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 -0.08416 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.83924 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.19910 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.19910 + 45 16F+2 -0.19347 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 -0.19347 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 1.02937 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 2.11278 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 2.11278 + 52 17F+2 -0.87583 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 -0.87583 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -0.83140 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.32057 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.32057 + 59 18F+2 -0.03437 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 -0.03437 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 1.19617 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.08012 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.08012 + 66 19G+2 1.22246 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 1.22246 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -2.11806 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.17414 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.17414 + 75 20G+2 -0.09587 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 -0.09587 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.11629 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.03095 0.00000 0.00000 + 83 3S 0.00000 0.00000 6.23165 0.00000 0.00000 + 84 4S 0.00000 0.00000 -26.66232 0.00000 0.00000 + 85 5S 0.00000 0.00000 1.52932 0.00000 0.00000 + 86 6S 0.00000 0.00000 -7.22671 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.12812 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 -0.12812 + 89 7PZ 0.00000 0.00000 0.38392 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.13250 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.13250 + 92 8PZ 0.00000 0.00000 -2.36004 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 4.08084 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 4.08084 + 95 9PZ 0.00000 0.00000 -13.91454 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.32271 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.32271 + 98 10PZ 0.00000 0.00000 4.11390 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.05537 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.05537 + 101 11PZ 0.00000 0.00000 -1.20914 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.34276 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.22522 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.22522 + 105 12D+2 0.26466 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.26466 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -5.17074 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -2.49626 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 -2.49626 + 110 13D+2 -0.99973 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 -0.99973 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.81415 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -1.56279 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -1.56279 + 115 14D+2 0.37451 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.37451 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.78308 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -0.13324 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 -0.13324 + 120 15D+2 0.08416 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.08416 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.83924 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.19910 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.19910 + 125 16F+2 -0.19347 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 -0.19347 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 1.02937 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 2.11278 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 2.11278 + 132 17F+2 -0.87583 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 -0.87583 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 -0.83140 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 -0.32057 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.32057 + 139 18F+2 -0.03437 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 -0.03437 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -1.19617 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 -0.08012 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 -0.08012 + 146 19G+2 -1.22246 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 -1.22246 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 2.11806 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 -0.17414 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 -0.17414 + 155 20G+2 0.09587 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.09587 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.08489 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.81402 0.00000 0.00000 + 163 3S 0.00000 0.00000 -0.28901 0.00000 0.00000 + 164 4S 0.00000 0.00000 4.92534 0.00000 0.00000 + 165 5S 0.00000 0.00000 -0.56415 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 1.16223 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 1.16223 + 168 6PZ 0.00000 0.00000 0.01380 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 -2.64655 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 -2.64655 + 171 7PZ 0.00000 0.00000 2.00406 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 -2.99757 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 -2.99757 + 174 8PZ 0.00000 0.00000 -0.22604 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 -0.50997 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 -0.50997 + 177 9PZ 0.00000 0.00000 0.12578 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.92185 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.57643 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.57643 + 181 10D+2 0.70268 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.70268 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 -0.61505 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 -2.75084 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 -2.75084 + 186 11D+2 -0.29403 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 -0.29403 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.85844 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 -0.99947 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 -0.99947 + 191 12D+2 -0.29943 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 -0.29943 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.05269 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 -0.74221 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 -0.74221 + 196 13F+2 0.54770 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.54770 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 -0.71100 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 -0.46932 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 -0.46932 + 203 14F+2 -0.32695 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 -0.32695 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.08489 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.81402 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.28901 0.00000 0.00000 + 210 4S 0.00000 0.00000 -4.92534 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.56415 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 1.16223 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 1.16223 + 214 6PZ 0.00000 0.00000 0.01380 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -2.64655 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -2.64655 + 217 7PZ 0.00000 0.00000 2.00406 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -2.99757 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 -2.99757 + 220 8PZ 0.00000 0.00000 -0.22604 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -0.50997 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -0.50997 + 223 9PZ 0.00000 0.00000 0.12578 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 -0.92185 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 -0.57643 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 -0.57643 + 227 10D+2 -0.70268 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 -0.70268 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.61505 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 2.75084 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 2.75084 + 232 11D+2 0.29403 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.29403 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.85844 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.99947 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.99947 + 237 12D+2 0.29943 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.29943 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.05269 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 -0.74221 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 -0.74221 + 242 13F+2 0.54770 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.54770 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 -0.71100 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 -0.46932 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 -0.46932 + 249 14F+2 -0.32695 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 -0.32695 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 237 238 239 240 + (SGG)--V (PIG)--V (PIG)--V (PIG)--V (PIG)--V + Eigenvalues -- 9.76873 9.80965 9.80965 10.58388 10.58388 + 1 1 C 1S 0.02284 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.09921 0.00000 0.00000 0.00000 0.00000 + 3 3S -4.19922 0.00000 0.00000 0.00000 0.00000 + 4 4S 4.46114 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.92884 0.00000 0.00000 0.00000 0.00000 + 6 6S -0.19839 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.28983 0.00000 -0.36557 0.00000 + 8 7PY 0.00000 0.00000 0.28983 0.00000 -0.36557 + 9 7PZ -0.45484 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 -1.14484 0.00000 0.47005 0.00000 + 11 8PY 0.00000 0.00000 -1.14484 0.00000 0.47005 + 12 8PZ 7.72564 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 6.89784 0.00000 7.66282 0.00000 + 14 9PY 0.00000 0.00000 6.89784 0.00000 7.66282 + 15 9PZ -5.80674 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 1.34805 0.00000 2.41242 0.00000 + 17 10PY 0.00000 0.00000 1.34805 0.00000 2.41242 + 18 10PZ -3.94471 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.24241 0.00000 0.28456 0.00000 + 20 11PY 0.00000 0.00000 0.24241 0.00000 0.28456 + 21 11PZ -0.62440 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.90192 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.25596 0.00000 0.08309 0.00000 + 24 12D-1 0.00000 0.00000 -0.25596 0.00000 0.08309 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 3.46485 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 2.42863 0.00000 0.65399 0.00000 + 29 13D-1 0.00000 0.00000 2.42863 0.00000 0.65399 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 3.03932 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 1.15702 0.00000 0.50999 0.00000 + 34 14D-1 0.00000 0.00000 1.15702 0.00000 0.50999 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.58216 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.24336 0.00000 -0.36648 0.00000 + 39 15D-1 0.00000 0.00000 0.24336 0.00000 -0.36648 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.03951 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 -0.87919 0.00000 0.80790 0.00000 + 44 16F-1 0.00000 0.00000 -0.87919 0.00000 0.80790 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -3.02502 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 2.56777 0.00000 2.98717 0.00000 + 51 17F-1 0.00000 0.00000 2.56777 0.00000 2.98717 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.83061 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.59083 0.00000 0.93633 0.00000 + 58 18F-1 0.00000 0.00000 0.59083 0.00000 0.93633 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.51493 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.56819 0.00000 0.07773 0.00000 + 65 19G-1 0.00000 0.00000 0.56819 0.00000 0.07773 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.09149 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 1.16409 0.00000 1.10572 0.00000 + 74 20G-1 0.00000 0.00000 1.16409 0.00000 1.10572 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.02284 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.09921 0.00000 0.00000 0.00000 0.00000 + 83 3S -4.19922 0.00000 0.00000 0.00000 0.00000 + 84 4S 4.46114 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.92884 0.00000 0.00000 0.00000 0.00000 + 86 6S -0.19839 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 -0.28983 0.00000 0.36557 0.00000 + 88 7PY 0.00000 0.00000 -0.28983 0.00000 0.36557 + 89 7PZ 0.45484 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 1.14484 0.00000 -0.47005 0.00000 + 91 8PY 0.00000 0.00000 1.14484 0.00000 -0.47005 + 92 8PZ -7.72564 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 -6.89784 0.00000 -7.66282 0.00000 + 94 9PY 0.00000 0.00000 -6.89784 0.00000 -7.66282 + 95 9PZ 5.80674 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 -1.34805 0.00000 -2.41242 0.00000 + 97 10PY 0.00000 0.00000 -1.34805 0.00000 -2.41242 + 98 10PZ 3.94471 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 -0.24241 0.00000 -0.28456 0.00000 + 100 11PY 0.00000 0.00000 -0.24241 0.00000 -0.28456 + 101 11PZ 0.62440 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 -0.90192 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 -0.25596 0.00000 0.08309 0.00000 + 104 12D-1 0.00000 0.00000 -0.25596 0.00000 0.08309 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 3.46485 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 2.42863 0.00000 0.65399 0.00000 + 109 13D-1 0.00000 0.00000 2.42863 0.00000 0.65399 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 3.03932 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 1.15702 0.00000 0.50999 0.00000 + 114 14D-1 0.00000 0.00000 1.15702 0.00000 0.50999 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.58216 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.24336 0.00000 -0.36648 0.00000 + 119 15D-1 0.00000 0.00000 0.24336 0.00000 -0.36648 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.03951 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.87919 0.00000 -0.80790 0.00000 + 124 16F-1 0.00000 0.00000 0.87919 0.00000 -0.80790 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 3.02502 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 -2.56777 0.00000 -2.98717 0.00000 + 131 17F-1 0.00000 0.00000 -2.56777 0.00000 -2.98717 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.83061 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 -0.59083 0.00000 -0.93633 0.00000 + 138 18F-1 0.00000 0.00000 -0.59083 0.00000 -0.93633 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.51493 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.56819 0.00000 0.07773 0.00000 + 145 19G-1 0.00000 0.00000 0.56819 0.00000 0.07773 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.09149 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 1.16409 0.00000 1.10572 0.00000 + 154 20G-1 0.00000 0.00000 1.16409 0.00000 1.10572 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.35632 0.00000 0.00000 0.00000 0.00000 + 162 2S 1.05536 0.00000 0.00000 0.00000 0.00000 + 163 3S -5.82963 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.57025 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.15841 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 -1.04174 0.00000 -1.24716 0.00000 + 167 6PY 0.00000 0.00000 -1.04174 0.00000 -1.24716 + 168 6PZ 0.85436 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 3.18476 0.00000 3.58150 0.00000 + 170 7PY 0.00000 0.00000 3.18476 0.00000 3.58150 + 171 7PZ -2.44555 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 4.08927 0.00000 3.82217 0.00000 + 173 8PY 0.00000 0.00000 4.08927 0.00000 3.82217 + 174 8PZ -4.76639 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 1.02992 0.00000 0.38729 0.00000 + 176 9PY 0.00000 0.00000 1.02992 0.00000 0.38729 + 177 9PZ -0.50259 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.44217 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 -0.50199 0.00000 0.08434 0.00000 + 180 10D-1 0.00000 0.00000 -0.50199 0.00000 0.08434 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -2.93834 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 2.47902 0.00000 2.44710 0.00000 + 185 11D-1 0.00000 0.00000 2.47902 0.00000 2.44710 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -1.07820 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 1.00925 0.00000 0.50743 0.00000 + 190 12D-1 0.00000 0.00000 1.00925 0.00000 0.50743 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.59972 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.14026 0.00000 0.83284 0.00000 + 195 13F-1 0.00000 0.00000 0.14026 0.00000 0.83284 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.54063 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.37204 0.00000 0.02727 0.00000 + 202 14F-1 0.00000 0.00000 0.37204 0.00000 0.02727 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.35632 0.00000 0.00000 0.00000 0.00000 + 208 2S 1.05536 0.00000 0.00000 0.00000 0.00000 + 209 3S -5.82963 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.57025 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.15841 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 1.04174 0.00000 1.24716 0.00000 + 213 6PY 0.00000 0.00000 1.04174 0.00000 1.24716 + 214 6PZ -0.85436 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 -3.18476 0.00000 -3.58150 0.00000 + 216 7PY 0.00000 0.00000 -3.18476 0.00000 -3.58150 + 217 7PZ 2.44555 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 -4.08927 0.00000 -3.82217 0.00000 + 219 8PY 0.00000 0.00000 -4.08927 0.00000 -3.82217 + 220 8PZ 4.76639 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 -1.02992 0.00000 -0.38729 0.00000 + 222 9PY 0.00000 0.00000 -1.02992 0.00000 -0.38729 + 223 9PZ 0.50259 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.44217 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 -0.50199 0.00000 0.08434 0.00000 + 226 10D-1 0.00000 0.00000 -0.50199 0.00000 0.08434 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -2.93834 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 2.47902 0.00000 2.44710 0.00000 + 231 11D-1 0.00000 0.00000 2.47902 0.00000 2.44710 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -1.07820 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 1.00925 0.00000 0.50743 0.00000 + 236 12D-1 0.00000 0.00000 1.00925 0.00000 0.50743 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.59972 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 -0.14026 0.00000 -0.83284 0.00000 + 241 13F-1 0.00000 0.00000 -0.14026 0.00000 -0.83284 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.54063 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 -0.37204 0.00000 -0.02727 0.00000 + 248 14F-1 0.00000 0.00000 -0.37204 0.00000 -0.02727 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 242 243 244 245 + (SGU)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V + Eigenvalues -- 10.77965 10.91627 11.89820 11.89820 11.90840 + 1 1 C 1S -0.03496 -0.02322 0.00000 0.00000 0.14354 + 2 2S -0.00525 0.03116 0.00000 0.00000 -0.21507 + 3 3S 3.25864 1.96771 0.00000 0.00000 -3.25929 + 4 4S -36.45763 16.53901 0.00000 0.00000 1.36872 + 5 5S -15.88298 28.82854 0.00000 0.00000 0.29114 + 6 6S 29.09706 0.79103 0.00000 0.00000 0.42194 + 7 7PX 0.00000 0.00000 0.00000 -0.37698 0.00000 + 8 7PY 0.00000 0.00000 -0.37698 0.00000 0.00000 + 9 7PZ 0.45026 0.80526 0.00000 0.00000 0.42341 + 10 8PX 0.00000 0.00000 0.00000 1.33794 0.00000 + 11 8PY 0.00000 0.00000 1.33794 0.00000 0.00000 + 12 8PZ -2.12326 -11.20183 0.00000 0.00000 -2.44711 + 13 9PX 0.00000 0.00000 0.00000 1.26428 0.00000 + 14 9PY 0.00000 0.00000 1.26428 0.00000 0.00000 + 15 9PZ 56.95967 31.69848 0.00000 0.00000 3.26705 + 16 10PX 0.00000 0.00000 0.00000 0.10519 0.00000 + 17 10PY 0.00000 0.00000 0.10519 0.00000 0.00000 + 18 10PZ 51.20396 17.19377 0.00000 0.00000 -0.58986 + 19 11PX 0.00000 0.00000 0.00000 0.00605 0.00000 + 20 11PY 0.00000 0.00000 0.00605 0.00000 0.00000 + 21 11PZ -4.75927 0.20284 0.00000 0.00000 0.07801 + 22 12D 0 0.26591 0.01651 0.00000 0.00000 -1.32493 + 23 12D+1 0.00000 0.00000 0.00000 -0.78319 0.00000 + 24 12D-1 0.00000 0.00000 -0.78319 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -2.59250 -0.28247 0.00000 0.00000 1.13601 + 28 13D+1 0.00000 0.00000 0.00000 2.67158 0.00000 + 29 13D-1 0.00000 0.00000 2.67158 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 2.78299 6.00679 0.00000 0.00000 1.50937 + 33 14D+1 0.00000 0.00000 0.00000 0.17349 0.00000 + 34 14D-1 0.00000 0.00000 0.17349 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 3.20506 -0.74018 0.00000 0.00000 0.43847 + 38 15D+1 0.00000 0.00000 0.00000 0.01232 0.00000 + 39 15D-1 0.00000 0.00000 0.01232 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.38356 -0.43372 0.00000 0.00000 -0.28374 + 43 16F+1 0.00000 0.00000 0.00000 1.00346 0.00000 + 44 16F-1 0.00000 0.00000 1.00346 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 3.05068 8.15556 0.00000 0.00000 1.07267 + 50 17F+1 0.00000 0.00000 0.00000 1.01143 0.00000 + 51 17F-1 0.00000 0.00000 1.01143 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 3.29234 2.48855 0.00000 0.00000 0.11809 + 57 18F+1 0.00000 0.00000 0.00000 0.07247 0.00000 + 58 18F-1 0.00000 0.00000 0.07247 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.43847 -0.55801 0.00000 0.00000 0.59550 + 64 19G+1 0.00000 0.00000 0.00000 1.31841 0.00000 + 65 19G-1 0.00000 0.00000 1.31841 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 2.50908 1.29313 0.00000 0.00000 0.15716 + 73 20G+1 0.00000 0.00000 0.00000 -0.10758 0.00000 + 74 20G-1 0.00000 0.00000 -0.10758 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.03496 -0.02322 0.00000 0.00000 0.14354 + 82 2S 0.00525 0.03116 0.00000 0.00000 -0.21507 + 83 3S -3.25864 1.96771 0.00000 0.00000 -3.25929 + 84 4S 36.45763 16.53901 0.00000 0.00000 1.36872 + 85 5S 15.88298 28.82854 0.00000 0.00000 0.29114 + 86 6S -29.09706 0.79103 0.00000 0.00000 0.42194 + 87 7PX 0.00000 0.00000 0.00000 -0.37698 0.00000 + 88 7PY 0.00000 0.00000 -0.37698 0.00000 0.00000 + 89 7PZ 0.45026 -0.80526 0.00000 0.00000 -0.42341 + 90 8PX 0.00000 0.00000 0.00000 1.33794 0.00000 + 91 8PY 0.00000 0.00000 1.33794 0.00000 0.00000 + 92 8PZ -2.12326 11.20183 0.00000 0.00000 2.44711 + 93 9PX 0.00000 0.00000 0.00000 1.26428 0.00000 + 94 9PY 0.00000 0.00000 1.26428 0.00000 0.00000 + 95 9PZ 56.95967 -31.69848 0.00000 0.00000 -3.26705 + 96 10PX 0.00000 0.00000 0.00000 0.10519 0.00000 + 97 10PY 0.00000 0.00000 0.10519 0.00000 0.00000 + 98 10PZ 51.20396 -17.19377 0.00000 0.00000 0.58986 + 99 11PX 0.00000 0.00000 0.00000 0.00605 0.00000 + 100 11PY 0.00000 0.00000 0.00605 0.00000 0.00000 + 101 11PZ -4.75927 -0.20284 0.00000 0.00000 -0.07801 + 102 12D 0 -0.26591 0.01651 0.00000 0.00000 -1.32493 + 103 12D+1 0.00000 0.00000 0.00000 0.78319 0.00000 + 104 12D-1 0.00000 0.00000 0.78319 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 2.59250 -0.28247 0.00000 0.00000 1.13601 + 108 13D+1 0.00000 0.00000 0.00000 -2.67158 0.00000 + 109 13D-1 0.00000 0.00000 -2.67158 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -2.78299 6.00679 0.00000 0.00000 1.50937 + 113 14D+1 0.00000 0.00000 0.00000 -0.17349 0.00000 + 114 14D-1 0.00000 0.00000 -0.17349 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -3.20506 -0.74018 0.00000 0.00000 0.43847 + 118 15D+1 0.00000 0.00000 0.00000 -0.01232 0.00000 + 119 15D-1 0.00000 0.00000 -0.01232 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.38356 0.43372 0.00000 0.00000 0.28374 + 123 16F+1 0.00000 0.00000 0.00000 1.00346 0.00000 + 124 16F-1 0.00000 0.00000 1.00346 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 3.05068 -8.15556 0.00000 0.00000 -1.07267 + 130 17F+1 0.00000 0.00000 0.00000 1.01143 0.00000 + 131 17F-1 0.00000 0.00000 1.01143 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 3.29234 -2.48855 0.00000 0.00000 -0.11809 + 137 18F+1 0.00000 0.00000 0.00000 0.07247 0.00000 + 138 18F-1 0.00000 0.00000 0.07247 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.43847 -0.55801 0.00000 0.00000 0.59550 + 144 19G+1 0.00000 0.00000 0.00000 -1.31841 0.00000 + 145 19G-1 0.00000 0.00000 -1.31841 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -2.50908 1.29313 0.00000 0.00000 0.15716 + 153 20G+1 0.00000 0.00000 0.00000 0.10758 0.00000 + 154 20G-1 0.00000 0.00000 0.10758 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -1.18120 1.24056 0.00000 0.00000 -0.54156 + 162 2S 6.98905 -10.71558 0.00000 0.00000 -1.69513 + 163 3S 34.23468 -27.29923 0.00000 0.00000 -0.96924 + 164 4S 50.33472 -18.39105 0.00000 0.00000 0.07115 + 165 5S -1.95305 -0.19736 0.00000 0.00000 -0.06884 + 166 6PX 0.00000 0.00000 0.00000 0.48527 0.00000 + 167 6PY 0.00000 0.00000 0.48527 0.00000 0.00000 + 168 6PZ -0.77480 -0.09493 0.00000 0.00000 -1.05727 + 169 7PX 0.00000 0.00000 0.00000 -2.43333 0.00000 + 170 7PY 0.00000 0.00000 -2.43333 0.00000 0.00000 + 171 7PZ 1.98579 -1.70253 0.00000 0.00000 1.34807 + 172 8PX 0.00000 0.00000 0.00000 -1.06264 0.00000 + 173 8PY 0.00000 0.00000 -1.06264 0.00000 0.00000 + 174 8PZ 7.30143 -4.30572 0.00000 0.00000 0.78229 + 175 9PX 0.00000 0.00000 0.00000 -0.09017 0.00000 + 176 9PY 0.00000 0.00000 -0.09017 0.00000 0.00000 + 177 9PZ 7.48652 -3.76905 0.00000 0.00000 0.45926 + 178 10D 0 -0.29759 0.19320 0.00000 0.00000 0.13868 + 179 10D+1 0.00000 0.00000 0.00000 -0.79800 0.00000 + 180 10D-1 0.00000 0.00000 -0.79800 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.18267 1.94110 0.00000 0.00000 1.47819 + 184 11D+1 0.00000 0.00000 0.00000 -1.74977 0.00000 + 185 11D-1 0.00000 0.00000 -1.74977 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.90572 0.85593 0.00000 0.00000 0.33829 + 189 12D+1 0.00000 0.00000 0.00000 -0.22904 0.00000 + 190 12D-1 0.00000 0.00000 -0.22904 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.05126 0.84000 0.00000 0.00000 0.69366 + 194 13F+1 0.00000 0.00000 0.00000 -0.98196 0.00000 + 195 13F-1 0.00000 0.00000 -0.98196 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.44588 0.52985 0.00000 0.00000 0.18981 + 201 14F+1 0.00000 0.00000 0.00000 -0.17659 0.00000 + 202 14F-1 0.00000 0.00000 -0.17659 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 1.18120 1.24056 0.00000 0.00000 -0.54156 + 208 2S -6.98905 -10.71558 0.00000 0.00000 -1.69513 + 209 3S -34.23468 -27.29923 0.00000 0.00000 -0.96924 + 210 4S -50.33472 -18.39105 0.00000 0.00000 0.07115 + 211 5S 1.95305 -0.19736 0.00000 0.00000 -0.06884 + 212 6PX 0.00000 0.00000 0.00000 0.48527 0.00000 + 213 6PY 0.00000 0.00000 0.48527 0.00000 0.00000 + 214 6PZ -0.77480 0.09493 0.00000 0.00000 1.05727 + 215 7PX 0.00000 0.00000 0.00000 -2.43333 0.00000 + 216 7PY 0.00000 0.00000 -2.43333 0.00000 0.00000 + 217 7PZ 1.98579 1.70253 0.00000 0.00000 -1.34807 + 218 8PX 0.00000 0.00000 0.00000 -1.06264 0.00000 + 219 8PY 0.00000 0.00000 -1.06264 0.00000 0.00000 + 220 8PZ 7.30143 4.30572 0.00000 0.00000 -0.78229 + 221 9PX 0.00000 0.00000 0.00000 -0.09017 0.00000 + 222 9PY 0.00000 0.00000 -0.09017 0.00000 0.00000 + 223 9PZ 7.48652 3.76905 0.00000 0.00000 -0.45926 + 224 10D 0 0.29759 0.19320 0.00000 0.00000 0.13868 + 225 10D+1 0.00000 0.00000 0.00000 0.79800 0.00000 + 226 10D-1 0.00000 0.00000 0.79800 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.18267 1.94110 0.00000 0.00000 1.47819 + 230 11D+1 0.00000 0.00000 0.00000 1.74977 0.00000 + 231 11D-1 0.00000 0.00000 1.74977 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.90572 0.85593 0.00000 0.00000 0.33829 + 235 12D+1 0.00000 0.00000 0.00000 0.22904 0.00000 + 236 12D-1 0.00000 0.00000 0.22904 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.05126 -0.84000 0.00000 0.00000 -0.69366 + 240 13F+1 0.00000 0.00000 0.00000 -0.98196 0.00000 + 241 13F-1 0.00000 0.00000 -0.98196 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.44588 -0.52985 0.00000 0.00000 -0.18981 + 247 14F+1 0.00000 0.00000 0.00000 -0.17659 0.00000 + 248 14F-1 0.00000 0.00000 -0.17659 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 247 248 249 250 + (SGU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V + Eigenvalues -- 11.96972 12.23519 12.23519 13.86276 14.58195 + 1 1 C 1S -0.05277 0.00000 0.00000 -0.12693 -0.02421 + 2 2S -0.11961 0.00000 0.00000 -0.48580 0.04816 + 3 3S 5.29758 0.00000 0.00000 -11.53826 -2.30034 + 4 4S -74.14903 0.00000 0.00000 4.23648 30.23047 + 5 5S 19.21925 0.00000 0.00000 16.31901 -12.73562 + 6 6S 51.21638 0.00000 0.00000 2.34088 -8.18614 + 7 7PX 0.00000 0.00000 0.44628 0.00000 0.00000 + 8 7PY 0.00000 0.44628 0.00000 0.00000 0.00000 + 9 7PZ 0.37350 0.00000 0.00000 -1.00442 -1.39618 + 10 8PX 0.00000 0.00000 -1.83280 0.00000 0.00000 + 11 8PY 0.00000 -1.83280 0.00000 0.00000 0.00000 + 12 8PZ -8.87869 0.00000 0.00000 11.06517 8.09826 + 13 9PX 0.00000 0.00000 -4.36035 0.00000 0.00000 + 14 9PY 0.00000 -4.36035 0.00000 0.00000 0.00000 + 15 9PZ 107.72364 0.00000 0.00000 -2.62625 -29.10552 + 16 10PX 0.00000 0.00000 -3.97086 0.00000 0.00000 + 17 10PY 0.00000 -3.97086 0.00000 0.00000 0.00000 + 18 10PZ 64.19411 0.00000 0.00000 -1.03098 -7.65332 + 19 11PX 0.00000 0.00000 -0.27559 0.00000 0.00000 + 20 11PY 0.00000 -0.27559 0.00000 0.00000 0.00000 + 21 11PZ -8.27269 0.00000 0.00000 -0.51002 1.26648 + 22 12D 0 -0.50411 0.00000 0.00000 -1.70479 0.21304 + 23 12D+1 0.00000 0.00000 -0.88579 0.00000 0.00000 + 24 12D-1 0.00000 -0.88579 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -2.12401 0.00000 0.00000 7.74400 1.93168 + 28 13D+1 0.00000 0.00000 9.90076 0.00000 0.00000 + 29 13D-1 0.00000 9.90076 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 8.98810 0.00000 0.00000 11.85489 -1.87840 + 33 14D+1 0.00000 0.00000 4.34861 0.00000 0.00000 + 34 14D-1 0.00000 4.34861 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 6.67714 0.00000 0.00000 2.64874 -1.29589 + 38 15D+1 0.00000 0.00000 1.66135 0.00000 0.00000 + 39 15D-1 0.00000 1.66135 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.42762 0.00000 0.00000 1.17446 1.64798 + 43 16F+1 0.00000 0.00000 -0.94623 0.00000 0.00000 + 44 16F-1 0.00000 -0.94623 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 5.55075 0.00000 0.00000 -3.06632 -1.13189 + 50 17F+1 0.00000 0.00000 -1.21718 0.00000 0.00000 + 51 17F-1 0.00000 -1.21718 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 7.56144 0.00000 0.00000 -0.81190 -2.55132 + 57 18F+1 0.00000 0.00000 -0.64686 0.00000 0.00000 + 58 18F-1 0.00000 -0.64686 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 1.09964 0.00000 0.00000 1.81559 -0.23609 + 64 19G+1 0.00000 0.00000 3.02416 0.00000 0.00000 + 65 19G-1 0.00000 3.02416 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 5.68912 0.00000 0.00000 0.62708 -1.99780 + 73 20G+1 0.00000 0.00000 0.47013 0.00000 0.00000 + 74 20G-1 0.00000 0.47013 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.05277 0.00000 0.00000 -0.12693 0.02421 + 82 2S 0.11961 0.00000 0.00000 -0.48580 -0.04816 + 83 3S -5.29758 0.00000 0.00000 -11.53826 2.30034 + 84 4S 74.14903 0.00000 0.00000 4.23648 -30.23047 + 85 5S -19.21925 0.00000 0.00000 16.31901 12.73562 + 86 6S -51.21638 0.00000 0.00000 2.34088 8.18614 + 87 7PX 0.00000 0.00000 -0.44628 0.00000 0.00000 + 88 7PY 0.00000 -0.44628 0.00000 0.00000 0.00000 + 89 7PZ 0.37350 0.00000 0.00000 1.00442 -1.39618 + 90 8PX 0.00000 0.00000 1.83280 0.00000 0.00000 + 91 8PY 0.00000 1.83280 0.00000 0.00000 0.00000 + 92 8PZ -8.87869 0.00000 0.00000 -11.06517 8.09826 + 93 9PX 0.00000 0.00000 4.36035 0.00000 0.00000 + 94 9PY 0.00000 4.36035 0.00000 0.00000 0.00000 + 95 9PZ 107.72364 0.00000 0.00000 2.62625 -29.10552 + 96 10PX 0.00000 0.00000 3.97086 0.00000 0.00000 + 97 10PY 0.00000 3.97086 0.00000 0.00000 0.00000 + 98 10PZ 64.19411 0.00000 0.00000 1.03098 -7.65332 + 99 11PX 0.00000 0.00000 0.27559 0.00000 0.00000 + 100 11PY 0.00000 0.27559 0.00000 0.00000 0.00000 + 101 11PZ -8.27269 0.00000 0.00000 0.51002 1.26648 + 102 12D 0 0.50411 0.00000 0.00000 -1.70479 -0.21304 + 103 12D+1 0.00000 0.00000 -0.88579 0.00000 0.00000 + 104 12D-1 0.00000 -0.88579 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 2.12401 0.00000 0.00000 7.74400 -1.93168 + 108 13D+1 0.00000 0.00000 9.90076 0.00000 0.00000 + 109 13D-1 0.00000 9.90076 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -8.98810 0.00000 0.00000 11.85489 1.87840 + 113 14D+1 0.00000 0.00000 4.34861 0.00000 0.00000 + 114 14D-1 0.00000 4.34861 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -6.67714 0.00000 0.00000 2.64874 1.29589 + 118 15D+1 0.00000 0.00000 1.66135 0.00000 0.00000 + 119 15D-1 0.00000 1.66135 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.42762 0.00000 0.00000 -1.17446 1.64798 + 123 16F+1 0.00000 0.00000 0.94623 0.00000 0.00000 + 124 16F-1 0.00000 0.94623 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 5.55075 0.00000 0.00000 3.06632 -1.13189 + 130 17F+1 0.00000 0.00000 1.21718 0.00000 0.00000 + 131 17F-1 0.00000 1.21718 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 7.56144 0.00000 0.00000 0.81190 -2.55132 + 137 18F+1 0.00000 0.00000 0.64686 0.00000 0.00000 + 138 18F-1 0.00000 0.64686 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -1.09964 0.00000 0.00000 1.81559 0.23609 + 144 19G+1 0.00000 0.00000 3.02416 0.00000 0.00000 + 145 19G-1 0.00000 3.02416 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -5.68912 0.00000 0.00000 0.62708 1.99780 + 153 20G+1 0.00000 0.00000 0.47013 0.00000 0.00000 + 154 20G-1 0.00000 0.47013 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -1.01832 0.00000 0.00000 0.99763 -0.77320 + 162 2S 16.71742 0.00000 0.00000 -5.15072 -1.97160 + 163 3S 61.51919 0.00000 0.00000 -16.02995 -10.97846 + 164 4S 72.36229 0.00000 0.00000 -8.73295 -10.42797 + 165 5S -3.46001 0.00000 0.00000 -0.22375 0.52837 + 166 6PX 0.00000 0.00000 -0.40093 0.00000 0.00000 + 167 6PY 0.00000 -0.40093 0.00000 0.00000 0.00000 + 168 6PZ 1.47217 0.00000 0.00000 -0.31915 -0.75926 + 169 7PX 0.00000 0.00000 3.36331 0.00000 0.00000 + 170 7PY 0.00000 3.36331 0.00000 0.00000 0.00000 + 171 7PZ 0.98177 0.00000 0.00000 -4.97810 3.31531 + 172 8PX 0.00000 0.00000 2.00802 0.00000 0.00000 + 173 8PY 0.00000 2.00802 0.00000 0.00000 0.00000 + 174 8PZ 8.80038 0.00000 0.00000 -4.54804 0.57573 + 175 9PX 0.00000 0.00000 1.27088 0.00000 0.00000 + 176 9PY 0.00000 1.27088 0.00000 0.00000 0.00000 + 177 9PZ 9.12913 0.00000 0.00000 -0.73046 -0.96663 + 178 10D 0 0.48061 0.00000 0.00000 -1.24911 0.71121 + 179 10D+1 0.00000 0.00000 1.09999 0.00000 0.00000 + 180 10D-1 0.00000 1.09999 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -3.71960 0.00000 0.00000 -1.97488 2.60027 + 184 11D+1 0.00000 0.00000 2.55369 0.00000 0.00000 + 185 11D-1 0.00000 2.55369 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -2.62783 0.00000 0.00000 0.38832 0.74291 + 189 12D+1 0.00000 0.00000 0.84992 0.00000 0.00000 + 190 12D-1 0.00000 0.84992 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.85943 0.00000 0.00000 -0.64666 0.86841 + 194 13F+1 0.00000 0.00000 1.08344 0.00000 0.00000 + 195 13F-1 0.00000 1.08344 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -1.30265 0.00000 0.00000 -0.00889 0.30657 + 201 14F+1 0.00000 0.00000 0.51665 0.00000 0.00000 + 202 14F-1 0.00000 0.51665 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 1.01832 0.00000 0.00000 0.99763 0.77320 + 208 2S -16.71742 0.00000 0.00000 -5.15072 1.97160 + 209 3S -61.51919 0.00000 0.00000 -16.02995 10.97846 + 210 4S -72.36229 0.00000 0.00000 -8.73295 10.42797 + 211 5S 3.46001 0.00000 0.00000 -0.22375 -0.52837 + 212 6PX 0.00000 0.00000 0.40093 0.00000 0.00000 + 213 6PY 0.00000 0.40093 0.00000 0.00000 0.00000 + 214 6PZ 1.47217 0.00000 0.00000 0.31915 -0.75926 + 215 7PX 0.00000 0.00000 -3.36331 0.00000 0.00000 + 216 7PY 0.00000 -3.36331 0.00000 0.00000 0.00000 + 217 7PZ 0.98177 0.00000 0.00000 4.97810 3.31531 + 218 8PX 0.00000 0.00000 -2.00802 0.00000 0.00000 + 219 8PY 0.00000 -2.00802 0.00000 0.00000 0.00000 + 220 8PZ 8.80038 0.00000 0.00000 4.54804 0.57573 + 221 9PX 0.00000 0.00000 -1.27088 0.00000 0.00000 + 222 9PY 0.00000 -1.27088 0.00000 0.00000 0.00000 + 223 9PZ 9.12913 0.00000 0.00000 0.73046 -0.96663 + 224 10D 0 -0.48061 0.00000 0.00000 -1.24911 -0.71121 + 225 10D+1 0.00000 0.00000 1.09999 0.00000 0.00000 + 226 10D-1 0.00000 1.09999 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 3.71960 0.00000 0.00000 -1.97488 -2.60027 + 230 11D+1 0.00000 0.00000 2.55369 0.00000 0.00000 + 231 11D-1 0.00000 2.55369 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 2.62783 0.00000 0.00000 0.38832 -0.74291 + 235 12D+1 0.00000 0.00000 0.84992 0.00000 0.00000 + 236 12D-1 0.00000 0.84992 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.85943 0.00000 0.00000 0.64666 0.86841 + 240 13F+1 0.00000 0.00000 -1.08344 0.00000 0.00000 + 241 13F-1 0.00000 -1.08344 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -1.30265 0.00000 0.00000 0.00889 0.30657 + 247 14F+1 0.00000 0.00000 -0.51665 0.00000 0.00000 + 248 14F-1 0.00000 -0.51665 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 252 + (SGG)--V (SGU)--V + Eigenvalues -- 25.20289 28.24438 + 1 1 C 1S 1.62713 1.72042 + 2 2S 2.63407 2.90207 + 3 3S 5.34456 -2.84709 + 4 4S 8.24868 57.46727 + 5 5S -6.22677 35.70255 + 6 6S -1.83627 -5.23674 + 7 7PX 0.00000 0.00000 + 8 7PY 0.00000 0.00000 + 9 7PZ -0.09560 0.10190 + 10 8PX 0.00000 0.00000 + 11 8PY 0.00000 0.00000 + 12 8PZ -0.38213 -0.51741 + 13 9PX 0.00000 0.00000 + 14 9PY 0.00000 0.00000 + 15 9PZ 4.41779 -40.12889 + 16 10PX 0.00000 0.00000 + 17 10PY 0.00000 0.00000 + 18 10PZ 0.68162 -33.45173 + 19 11PX 0.00000 0.00000 + 20 11PY 0.00000 0.00000 + 21 11PZ -0.06210 0.76143 + 22 12D 0 0.42648 -0.20852 + 23 12D+1 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 + 27 13D 0 0.19606 9.22685 + 28 13D+1 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 + 32 14D 0 -5.32059 4.52687 + 33 14D+1 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 + 37 15D 0 -1.67738 -0.03795 + 38 15D+1 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 + 42 16F 0 0.19775 -0.21585 + 43 16F+1 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 + 49 17F 0 0.99912 -1.66336 + 50 17F+1 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 + 56 18F 0 0.17236 -2.39037 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 -0.01660 1.04663 + 64 19G+1 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 + 72 20G 0 -0.69194 -1.75384 + 73 20G+1 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 + 81 2 C 1S 1.62713 -1.72042 + 82 2S 2.63407 -2.90207 + 83 3S 5.34456 2.84709 + 84 4S 8.24868 -57.46727 + 85 5S -6.22677 -35.70255 + 86 6S -1.83627 5.23674 + 87 7PX 0.00000 0.00000 + 88 7PY 0.00000 0.00000 + 89 7PZ 0.09560 0.10190 + 90 8PX 0.00000 0.00000 + 91 8PY 0.00000 0.00000 + 92 8PZ 0.38213 -0.51741 + 93 9PX 0.00000 0.00000 + 94 9PY 0.00000 0.00000 + 95 9PZ -4.41779 -40.12889 + 96 10PX 0.00000 0.00000 + 97 10PY 0.00000 0.00000 + 98 10PZ -0.68162 -33.45173 + 99 11PX 0.00000 0.00000 + 100 11PY 0.00000 0.00000 + 101 11PZ 0.06210 0.76143 + 102 12D 0 0.42648 0.20852 + 103 12D+1 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 + 107 13D 0 0.19606 -9.22685 + 108 13D+1 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 + 112 14D 0 -5.32059 -4.52687 + 113 14D+1 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 + 117 15D 0 -1.67738 0.03795 + 118 15D+1 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 + 122 16F 0 -0.19775 -0.21585 + 123 16F+1 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 + 129 17F 0 -0.99912 -1.66336 + 130 17F+1 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 + 136 18F 0 -0.17236 -2.39037 + 137 18F+1 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 + 143 19G 0 -0.01660 -1.04663 + 144 19G+1 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 + 152 20G 0 -0.69194 1.75384 + 153 20G+1 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 + 161 3 H 1S 0.25055 -0.21199 + 162 2S -0.20629 -0.23432 + 163 3S -0.78520 -5.38027 + 164 4S 3.85987 -24.19523 + 165 5S 0.27380 0.25407 + 166 6PX 0.00000 0.00000 + 167 6PY 0.00000 0.00000 + 168 6PZ 0.28466 -0.11089 + 169 7PX 0.00000 0.00000 + 170 7PY 0.00000 0.00000 + 171 7PZ -1.26201 3.00455 + 172 8PX 0.00000 0.00000 + 173 8PY 0.00000 0.00000 + 174 8PZ -2.66682 1.43955 + 175 9PX 0.00000 0.00000 + 176 9PY 0.00000 0.00000 + 177 9PZ -0.45939 -4.08216 + 178 10D 0 -0.09428 0.33762 + 179 10D+1 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 + 183 11D 0 -0.87490 1.95615 + 184 11D+1 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 + 188 12D 0 -0.83816 0.59741 + 189 12D+1 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 + 193 13F 0 -0.24606 0.34561 + 194 13F+1 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 + 200 14F 0 0.00922 0.22027 + 201 14F+1 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 + 207 4 H 1S 0.25055 0.21199 + 208 2S -0.20629 0.23432 + 209 3S -0.78520 5.38027 + 210 4S 3.85987 24.19523 + 211 5S 0.27380 -0.25407 + 212 6PX 0.00000 0.00000 + 213 6PY 0.00000 0.00000 + 214 6PZ -0.28466 -0.11089 + 215 7PX 0.00000 0.00000 + 216 7PY 0.00000 0.00000 + 217 7PZ 1.26201 3.00455 + 218 8PX 0.00000 0.00000 + 219 8PY 0.00000 0.00000 + 220 8PZ 2.66682 1.43955 + 221 9PX 0.00000 0.00000 + 222 9PY 0.00000 0.00000 + 223 9PZ 0.45939 -4.08216 + 224 10D 0 -0.09428 -0.33762 + 225 10D+1 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 + 229 11D 0 -0.87490 -1.95615 + 230 11D+1 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 + 234 12D 0 -0.83816 -0.59741 + 235 12D+1 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 + 239 13F 0 0.24606 0.34561 + 240 13F+1 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 + 246 14F 0 -0.00922 0.22027 + 247 14F+1 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 0.40620 + 2 2S -0.27732 0.20175 + 3 3S -0.01180 0.03173 0.04551 + 4 4S -0.04553 0.06984 0.07494 0.12828 + 5 5S -0.04220 0.06220 0.06345 0.12079 0.17521 + 6 6S -0.01029 0.01582 0.01683 0.03051 0.04505 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00155 -0.00181 -0.00218 0.00328 0.03124 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.00017 -0.00100 -0.00346 0.00762 0.06045 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -0.00806 0.01475 0.01631 0.04248 0.10577 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00501 -0.00462 -0.00311 0.00128 0.02105 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00172 -0.00262 -0.00277 -0.00495 -0.00723 + 22 12D 0 -0.00089 0.00157 0.00186 0.00305 0.00237 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00239 0.00450 0.00553 0.00925 0.00820 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00797 0.01065 0.01005 0.01810 0.01921 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00378 0.00549 0.00568 0.00931 0.00857 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00010 -0.00001 -0.00016 -0.00002 0.00091 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00005 0.00029 0.00058 0.00137 0.00341 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00039 0.00095 0.00123 0.00289 0.00681 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.00005 0.00023 0.00037 0.00055 0.00039 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00020 -0.00016 -0.00006 -0.00010 -0.00013 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00542 -0.00890 -0.01058 -0.00964 0.01296 + 82 2S -0.00890 0.01435 0.01664 0.01996 -0.01857 + 83 3S -0.01058 0.01664 0.01876 0.02643 -0.01880 + 84 4S -0.00964 0.01996 0.02643 0.03745 -0.03273 + 85 5S 0.01296 -0.01857 -0.01880 -0.03273 -0.08434 + 86 6S 0.00563 -0.00917 -0.01005 -0.01949 -0.03952 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00761 0.01236 0.01436 0.01928 0.00692 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ -0.01411 0.02285 0.02652 0.03531 0.01215 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ -0.01710 0.02783 0.03195 0.04701 0.04562 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00015 0.00182 0.00433 0.00049 -0.01798 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00102 -0.00165 -0.00180 -0.00356 -0.00715 + 102 12D 0 -0.00050 0.00080 0.00092 0.00132 -0.00056 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00123 0.00188 0.00208 0.00290 -0.00255 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00313 0.00387 0.00340 0.00566 -0.00182 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00080 0.00088 0.00079 0.00020 -0.00685 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00022 0.00037 0.00044 0.00055 -0.00001 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00130 0.00151 0.00124 0.00203 0.00235 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00125 0.00202 0.00228 0.00361 0.00419 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00003 0.00000 0.00006 -0.00002 -0.00057 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00032 0.00024 0.00004 0.00012 0.00025 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00144 -0.00236 -0.00279 -0.00351 -0.00721 + 162 2S 0.00337 -0.00575 -0.00701 -0.00834 -0.01618 + 163 3S 0.00202 -0.00314 -0.00389 -0.00184 0.00753 + 164 4S 0.00399 -0.00394 -0.00229 -0.00556 -0.00125 + 165 5S 0.00092 -0.00139 -0.00146 -0.00266 -0.00378 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00007 -0.00012 -0.00015 -0.00016 -0.00058 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00005 -0.00028 -0.00051 -0.00044 -0.00074 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ -0.00093 0.00113 0.00092 0.00218 0.00652 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00028 -0.00017 0.00014 -0.00087 -0.00347 + 178 10D 0 0.00001 -0.00003 -0.00005 -0.00005 -0.00010 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00006 -0.00013 -0.00017 -0.00025 -0.00044 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00031 0.00039 0.00036 0.00057 0.00004 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00005 -0.00008 -0.00009 -0.00012 -0.00011 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00006 -0.00006 -0.00001 -0.00012 -0.00072 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00477 0.00781 0.00850 0.01744 0.02824 + 208 2S -0.01265 0.01990 0.02098 0.04366 0.07179 + 209 3S 0.00168 0.00055 0.00260 0.00994 0.02750 + 210 4S 0.00580 -0.00992 -0.01122 -0.02187 -0.02889 + 211 5S -0.00037 0.00059 0.00065 0.00127 0.00288 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00051 -0.00080 -0.00085 -0.00169 -0.00254 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00098 -0.00157 -0.00166 -0.00357 -0.00605 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -0.00339 0.00420 0.00366 0.00647 0.00810 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00021 -0.00002 0.00012 0.00130 0.00422 + 224 10D 0 -0.00005 0.00015 0.00021 0.00043 0.00070 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00004 0.00016 0.00034 0.00067 0.00111 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00033 0.00053 0.00058 0.00096 0.00071 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00010 0.00005 -0.00004 -0.00010 -0.00026 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00033 -0.00048 -0.00050 -0.00085 -0.00091 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.01415 + 7 7PX 0.00000 0.01096 + 8 7PY 0.00000 0.00000 0.01096 + 9 7PZ 0.00557 0.00000 0.00000 0.01582 + 10 8PX 0.00000 0.02131 0.00000 0.00000 0.04145 + 11 8PY 0.00000 0.00000 0.02131 0.00000 0.00000 + 12 8PZ 0.01067 0.00000 0.00000 0.03015 0.00000 + 13 9PX 0.00000 0.02705 0.00000 0.00000 0.05262 + 14 9PY 0.00000 0.00000 0.02705 0.00000 0.00000 + 15 9PZ 0.02429 0.00000 0.00000 0.03469 0.00000 + 16 10PX 0.00000 0.01548 0.00000 0.00000 0.03011 + 17 10PY 0.00000 0.00000 0.01548 0.00000 0.00000 + 18 10PZ 0.00039 0.00000 0.00000 0.01460 0.00000 + 19 11PX 0.00000 0.00084 0.00000 0.00000 0.00163 + 20 11PY 0.00000 0.00000 0.00084 0.00000 0.00000 + 21 11PZ -0.00239 0.00000 0.00000 -0.00075 0.00000 + 22 12D 0 0.00062 0.00000 0.00000 -0.00018 0.00000 + 23 12D+1 0.00000 -0.00063 0.00000 0.00000 -0.00122 + 24 12D-1 0.00000 0.00000 -0.00063 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00216 0.00000 0.00000 -0.00009 0.00000 + 28 13D+1 0.00000 -0.00226 0.00000 0.00000 -0.00439 + 29 13D-1 0.00000 0.00000 -0.00226 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00420 0.00000 0.00000 0.00216 0.00000 + 33 14D+1 0.00000 -0.00194 0.00000 0.00000 -0.00378 + 34 14D-1 0.00000 0.00000 -0.00194 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00284 0.00000 0.00000 -0.00057 0.00000 + 38 15D+1 0.00000 0.00131 0.00000 0.00000 0.00255 + 39 15D-1 0.00000 0.00000 0.00131 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00012 0.00000 0.00000 0.00055 0.00000 + 43 16F+1 0.00000 0.00037 0.00000 0.00000 0.00071 + 44 16F-1 0.00000 0.00000 0.00037 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00091 0.00000 0.00000 0.00098 0.00000 + 50 17F+1 0.00000 0.00069 0.00000 0.00000 0.00134 + 51 17F-1 0.00000 0.00000 0.00069 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00176 0.00000 0.00000 0.00197 0.00000 + 57 18F+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 58 18F-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00018 0.00000 0.00000 -0.00012 0.00000 + 64 19G+1 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 65 19G-1 0.00000 0.00000 -0.00019 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00006 0.00000 0.00000 0.00001 0.00000 + 73 20G+1 0.00000 -0.00016 0.00000 0.00000 -0.00031 + 74 20G-1 0.00000 0.00000 -0.00016 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00563 0.00000 0.00000 0.00761 0.00000 + 82 2S -0.00917 0.00000 0.00000 -0.01236 0.00000 + 83 3S -0.01005 0.00000 0.00000 -0.01436 0.00000 + 84 4S -0.01949 0.00000 0.00000 -0.01928 0.00000 + 85 5S -0.03952 0.00000 0.00000 -0.00692 0.00000 + 86 6S -0.01341 0.00000 0.00000 -0.00688 0.00000 + 87 7PX 0.00000 0.01096 0.00000 0.00000 0.02131 + 88 7PY 0.00000 0.00000 0.01096 0.00000 0.00000 + 89 7PZ 0.00688 0.00000 0.00000 -0.01019 0.00000 + 90 8PX 0.00000 0.02131 0.00000 0.00000 0.04145 + 91 8PY 0.00000 0.00000 0.02131 0.00000 0.00000 + 92 8PZ 0.01299 0.00000 0.00000 -0.01947 0.00000 + 93 9PX 0.00000 0.02705 0.00000 0.00000 0.05262 + 94 9PY 0.00000 0.00000 0.02705 0.00000 0.00000 + 95 9PZ 0.02507 0.00000 0.00000 -0.01239 0.00000 + 96 10PX 0.00000 0.01548 0.00000 0.00000 0.03011 + 97 10PY 0.00000 0.00000 0.01548 0.00000 0.00000 + 98 10PZ 0.00064 0.00000 0.00000 -0.01412 0.00000 + 99 11PX 0.00000 0.00084 0.00000 0.00000 0.00163 + 100 11PY 0.00000 0.00000 0.00084 0.00000 0.00000 + 101 11PZ -0.00229 0.00000 0.00000 -0.00137 0.00000 + 102 12D 0 -0.00033 0.00000 0.00000 -0.00061 0.00000 + 103 12D+1 0.00000 0.00063 0.00000 0.00000 0.00122 + 104 12D-1 0.00000 0.00000 0.00063 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00135 0.00000 0.00000 -0.00168 0.00000 + 108 13D+1 0.00000 0.00226 0.00000 0.00000 0.00439 + 109 13D-1 0.00000 0.00000 0.00226 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00265 0.00000 0.00000 -0.00093 0.00000 + 113 14D+1 0.00000 0.00194 0.00000 0.00000 0.00378 + 114 14D-1 0.00000 0.00000 0.00194 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00218 0.00000 0.00000 -0.00284 0.00000 + 118 15D+1 0.00000 -0.00131 0.00000 0.00000 -0.00255 + 119 15D-1 0.00000 0.00000 -0.00131 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00017 0.00000 0.00000 -0.00042 0.00000 + 123 16F+1 0.00000 0.00037 0.00000 0.00000 0.00071 + 124 16F-1 0.00000 0.00000 0.00037 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00097 0.00000 0.00000 -0.00014 0.00000 + 130 17F+1 0.00000 0.00069 0.00000 0.00000 0.00134 + 131 17F-1 0.00000 0.00000 0.00069 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00183 0.00000 0.00000 -0.00034 0.00000 + 137 18F+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 138 18F-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.00014 0.00000 0.00000 -0.00027 0.00000 + 144 19G+1 0.00000 0.00019 0.00000 0.00000 0.00037 + 145 19G-1 0.00000 0.00000 0.00019 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00006 0.00000 0.00000 0.00007 0.00000 + 153 20G+1 0.00000 0.00016 0.00000 0.00000 0.00031 + 154 20G-1 0.00000 0.00000 0.00016 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00537 0.00000 0.00000 0.00180 0.00000 + 162 2S -0.01330 0.00000 0.00000 0.00555 0.00000 + 163 3S -0.00312 0.00000 0.00000 0.00960 0.00000 + 164 4S 0.00366 0.00000 0.00000 -0.00242 0.00000 + 165 5S -0.00113 0.00000 0.00000 -0.00048 0.00000 + 166 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 167 6PY 0.00000 0.00000 0.00019 0.00000 0.00000 + 168 6PZ -0.00046 0.00000 0.00000 0.00012 0.00000 + 169 7PX 0.00000 0.00082 0.00000 0.00000 0.00160 + 170 7PY 0.00000 0.00000 0.00082 0.00000 0.00000 + 171 7PZ -0.00102 0.00000 0.00000 0.00071 0.00000 + 172 8PX 0.00000 0.00153 0.00000 0.00000 0.00298 + 173 8PY 0.00000 0.00000 0.00153 0.00000 0.00000 + 174 8PZ 0.00223 0.00000 0.00000 0.00155 0.00000 + 175 9PX 0.00000 -0.00149 0.00000 0.00000 -0.00289 + 176 9PY 0.00000 0.00000 -0.00149 0.00000 0.00000 + 177 9PZ 0.00008 0.00000 0.00000 -0.00228 0.00000 + 178 10D 0 -0.00012 0.00000 0.00000 0.00007 0.00000 + 179 10D+1 0.00000 0.00010 0.00000 0.00000 0.00019 + 180 10D-1 0.00000 0.00000 0.00010 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00024 0.00000 0.00000 0.00003 0.00000 + 184 11D+1 0.00000 0.00039 0.00000 0.00000 0.00075 + 185 11D-1 0.00000 0.00000 0.00039 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00006 0.00000 0.00000 -0.00015 0.00000 + 189 12D+1 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 190 12D-1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.00006 0.00000 0.00000 0.00004 0.00000 + 194 13F+1 0.00000 0.00007 0.00000 0.00000 0.00014 + 195 13F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00024 0.00000 0.00000 -0.00023 0.00000 + 201 14F+1 0.00000 0.00003 0.00000 0.00000 0.00006 + 202 14F-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00619 0.00000 0.00000 0.00702 0.00000 + 208 2S 0.01537 0.00000 0.00000 0.01849 0.00000 + 209 3S 0.00341 0.00000 0.00000 0.01256 0.00000 + 210 4S -0.00537 0.00000 0.00000 -0.00651 0.00000 + 211 5S 0.00104 0.00000 0.00000 0.00050 0.00000 + 212 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 213 6PY 0.00000 0.00000 0.00019 0.00000 0.00000 + 214 6PZ -0.00056 0.00000 0.00000 -0.00058 0.00000 + 215 7PX 0.00000 0.00082 0.00000 0.00000 0.00160 + 216 7PY 0.00000 0.00000 0.00082 0.00000 0.00000 + 217 7PZ -0.00120 0.00000 0.00000 -0.00171 0.00000 + 218 8PX 0.00000 0.00153 0.00000 0.00000 0.00298 + 219 8PY 0.00000 0.00000 0.00153 0.00000 0.00000 + 220 8PZ 0.00252 0.00000 0.00000 0.00060 0.00000 + 221 9PX 0.00000 -0.00149 0.00000 0.00000 -0.00289 + 222 9PY 0.00000 0.00000 -0.00149 0.00000 0.00000 + 223 9PZ 0.00017 0.00000 0.00000 0.00239 0.00000 + 224 10D 0 0.00014 0.00000 0.00000 0.00019 0.00000 + 225 10D+1 0.00000 -0.00010 0.00000 0.00000 -0.00019 + 226 10D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00027 0.00000 0.00000 0.00026 0.00000 + 230 11D+1 0.00000 -0.00039 0.00000 0.00000 -0.00075 + 231 11D-1 0.00000 0.00000 -0.00039 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00016 0.00000 0.00000 -0.00005 0.00000 + 235 12D+1 0.00000 0.00008 0.00000 0.00000 0.00016 + 236 12D-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00006 0.00000 0.00000 -0.00009 0.00000 + 240 13F+1 0.00000 0.00007 0.00000 0.00000 0.00014 + 241 13F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00029 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00003 0.00000 0.00000 0.00006 + 248 14F-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.04145 + 12 8PZ 0.00000 0.05752 + 13 9PX 0.00000 0.00000 0.06679 + 14 9PY 0.05262 0.00000 0.00000 0.06679 + 15 9PZ 0.00000 0.06631 0.00000 0.00000 0.08873 + 16 10PX 0.00000 0.00000 0.03823 0.00000 0.00000 + 17 10PY 0.03011 0.00000 0.00000 0.03823 0.00000 + 18 10PZ 0.00000 0.02799 0.00000 0.00000 0.02838 + 19 11PX 0.00000 0.00000 0.00207 0.00000 0.00000 + 20 11PY 0.00163 0.00000 0.00000 0.00207 0.00000 + 21 11PZ 0.00000 -0.00143 0.00000 0.00000 -0.00371 + 22 12D 0 0.00000 -0.00031 0.00000 0.00000 0.00044 + 23 12D+1 0.00000 0.00000 -0.00155 0.00000 0.00000 + 24 12D-1 -0.00122 0.00000 0.00000 -0.00155 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.00009 0.00000 0.00000 0.00241 + 28 13D+1 0.00000 0.00000 -0.00557 0.00000 0.00000 + 29 13D-1 -0.00439 0.00000 0.00000 -0.00557 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00434 0.00000 0.00000 0.00916 + 33 14D+1 0.00000 0.00000 -0.00480 0.00000 0.00000 + 34 14D-1 -0.00378 0.00000 0.00000 -0.00480 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00103 0.00000 0.00000 0.00199 + 38 15D+1 0.00000 0.00000 0.00323 0.00000 0.00000 + 39 15D-1 0.00255 0.00000 0.00000 0.00323 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00105 0.00000 0.00000 0.00114 + 43 16F+1 0.00000 0.00000 0.00091 0.00000 0.00000 + 44 16F-1 0.00071 0.00000 0.00000 0.00091 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00187 0.00000 0.00000 0.00269 + 50 17F+1 0.00000 0.00000 0.00170 0.00000 0.00000 + 51 17F-1 0.00134 0.00000 0.00000 0.00170 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00375 0.00000 0.00000 0.00536 + 57 18F+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 58 18F-1 0.00007 0.00000 0.00000 0.00009 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.00024 0.00000 0.00000 -0.00005 + 64 19G+1 0.00000 0.00000 -0.00047 0.00000 0.00000 + 65 19G-1 -0.00037 0.00000 0.00000 -0.00047 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00002 0.00000 0.00000 -0.00003 + 73 20G+1 0.00000 0.00000 -0.00040 0.00000 0.00000 + 74 20G-1 -0.00031 0.00000 0.00000 -0.00040 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.01411 0.00000 0.00000 0.01710 + 82 2S 0.00000 -0.02285 0.00000 0.00000 -0.02783 + 83 3S 0.00000 -0.02652 0.00000 0.00000 -0.03195 + 84 4S 0.00000 -0.03531 0.00000 0.00000 -0.04701 + 85 5S 0.00000 -0.01215 0.00000 0.00000 -0.04562 + 86 6S 0.00000 -0.01299 0.00000 0.00000 -0.02507 + 87 7PX 0.00000 0.00000 0.02705 0.00000 0.00000 + 88 7PY 0.02131 0.00000 0.00000 0.02705 0.00000 + 89 7PZ 0.00000 -0.01947 0.00000 0.00000 -0.01239 + 90 8PX 0.00000 0.00000 0.05262 0.00000 0.00000 + 91 8PY 0.04145 0.00000 0.00000 0.05262 0.00000 + 92 8PZ 0.00000 -0.03722 0.00000 0.00000 -0.02395 + 93 9PX 0.00000 0.00000 0.06679 0.00000 0.00000 + 94 9PY 0.05262 0.00000 0.00000 0.06679 0.00000 + 95 9PZ 0.00000 -0.02395 0.00000 0.00000 -0.00031 + 96 10PX 0.00000 0.00000 0.03823 0.00000 0.00000 + 97 10PY 0.03011 0.00000 0.00000 0.03823 0.00000 + 98 10PZ 0.00000 -0.02712 0.00000 0.00000 -0.02649 + 99 11PX 0.00000 0.00000 0.00207 0.00000 0.00000 + 100 11PY 0.00163 0.00000 0.00000 0.00207 0.00000 + 101 11PZ 0.00000 -0.00259 0.00000 0.00000 -0.00468 + 102 12D 0 0.00000 -0.00113 0.00000 0.00000 -0.00127 + 103 12D+1 0.00000 0.00000 0.00155 0.00000 0.00000 + 104 12D-1 0.00122 0.00000 0.00000 0.00155 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00310 0.00000 0.00000 -0.00388 + 108 13D+1 0.00000 0.00000 0.00557 0.00000 0.00000 + 109 13D-1 0.00439 0.00000 0.00000 0.00557 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00154 0.00000 0.00000 -0.00311 + 113 14D+1 0.00000 0.00000 0.00480 0.00000 0.00000 + 114 14D-1 0.00378 0.00000 0.00000 0.00480 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00534 0.00000 0.00000 -0.00701 + 118 15D+1 0.00000 0.00000 -0.00323 0.00000 0.00000 + 119 15D-1 -0.00255 0.00000 0.00000 -0.00323 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00080 0.00000 0.00000 -0.00061 + 123 16F+1 0.00000 0.00000 0.00091 0.00000 0.00000 + 124 16F-1 0.00071 0.00000 0.00000 0.00091 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00026 0.00000 0.00000 0.00066 + 130 17F+1 0.00000 0.00000 0.00170 0.00000 0.00000 + 131 17F-1 0.00134 0.00000 0.00000 0.00170 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00067 0.00000 0.00000 0.00107 + 137 18F+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 138 18F-1 0.00007 0.00000 0.00000 0.00009 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.00051 0.00000 0.00000 -0.00061 + 144 19G+1 0.00000 0.00000 0.00047 0.00000 0.00000 + 145 19G-1 0.00037 0.00000 0.00000 0.00047 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00013 0.00000 0.00000 0.00018 + 153 20G+1 0.00000 0.00000 0.00040 0.00000 0.00000 + 154 20G-1 0.00031 0.00000 0.00000 0.00040 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00363 0.00000 0.00000 -0.00086 + 162 2S 0.00000 0.01109 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.01852 0.00000 0.00000 0.01589 + 164 4S 0.00000 -0.00496 0.00000 0.00000 -0.00257 + 165 5S 0.00000 -0.00093 0.00000 0.00000 -0.00204 + 166 6PX 0.00000 0.00000 0.00048 0.00000 0.00000 + 167 6PY 0.00038 0.00000 0.00000 0.00048 0.00000 + 168 6PZ 0.00000 0.00025 0.00000 0.00000 -0.00012 + 169 7PX 0.00000 0.00000 0.00203 0.00000 0.00000 + 170 7PY 0.00160 0.00000 0.00000 0.00203 0.00000 + 171 7PZ 0.00000 0.00140 0.00000 0.00000 0.00056 + 172 8PX 0.00000 0.00000 0.00378 0.00000 0.00000 + 173 8PY 0.00298 0.00000 0.00000 0.00378 0.00000 + 174 8PZ 0.00000 0.00291 0.00000 0.00000 0.00482 + 175 9PX 0.00000 0.00000 -0.00367 0.00000 0.00000 + 176 9PY -0.00289 0.00000 0.00000 -0.00367 0.00000 + 177 9PZ 0.00000 -0.00439 0.00000 0.00000 -0.00440 + 178 10D 0 0.00000 0.00014 0.00000 0.00000 0.00004 + 179 10D+1 0.00000 0.00000 0.00025 0.00000 0.00000 + 180 10D-1 0.00019 0.00000 0.00000 0.00025 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00007 0.00000 0.00000 -0.00014 + 184 11D+1 0.00000 0.00000 0.00096 0.00000 0.00000 + 185 11D-1 0.00075 0.00000 0.00000 0.00096 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 -0.00027 0.00000 0.00000 -0.00026 + 189 12D+1 0.00000 0.00000 -0.00021 0.00000 0.00000 + 190 12D-1 -0.00016 0.00000 0.00000 -0.00021 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00007 0.00000 0.00000 0.00001 + 194 13F+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 195 13F-1 0.00014 0.00000 0.00000 0.00018 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00043 0.00000 0.00000 -0.00062 + 201 14F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 202 14F-1 0.00006 0.00000 0.00000 0.00007 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.01354 0.00000 0.00000 0.01984 + 208 2S 0.00000 0.03570 0.00000 0.00000 0.05136 + 209 3S 0.00000 0.02412 0.00000 0.00000 0.02761 + 210 4S 0.00000 -0.01270 0.00000 0.00000 -0.01876 + 211 5S 0.00000 0.00093 0.00000 0.00000 0.00185 + 212 6PX 0.00000 0.00000 0.00048 0.00000 0.00000 + 213 6PY 0.00038 0.00000 0.00000 0.00048 0.00000 + 214 6PZ 0.00000 -0.00113 0.00000 0.00000 -0.00170 + 215 7PX 0.00000 0.00000 0.00203 0.00000 0.00000 + 216 7PY 0.00160 0.00000 0.00000 0.00203 0.00000 + 217 7PZ 0.00000 -0.00330 0.00000 0.00000 -0.00453 + 218 8PX 0.00000 0.00000 0.00378 0.00000 0.00000 + 219 8PY 0.00298 0.00000 0.00000 0.00378 0.00000 + 220 8PZ 0.00000 0.00117 0.00000 0.00000 0.00368 + 221 9PX 0.00000 0.00000 -0.00367 0.00000 0.00000 + 222 9PY -0.00289 0.00000 0.00000 -0.00367 0.00000 + 223 9PZ 0.00000 0.00461 0.00000 0.00000 0.00485 + 224 10D 0 0.00000 0.00036 0.00000 0.00000 0.00051 + 225 10D+1 0.00000 0.00000 -0.00025 0.00000 0.00000 + 226 10D-1 -0.00019 0.00000 0.00000 -0.00025 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00050 0.00000 0.00000 0.00077 + 230 11D+1 0.00000 0.00000 -0.00096 0.00000 0.00000 + 231 11D-1 -0.00075 0.00000 0.00000 -0.00096 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.00008 0.00000 0.00000 0.00013 + 235 12D+1 0.00000 0.00000 0.00021 0.00000 0.00000 + 236 12D-1 0.00016 0.00000 0.00000 0.00021 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.00018 0.00000 0.00000 -0.00023 + 240 13F+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 241 13F-1 0.00014 0.00000 0.00000 0.00018 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00003 0.00000 0.00000 -0.00032 + 247 14F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 248 14F-1 0.00006 0.00000 0.00000 0.00007 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.02188 + 17 10PY 0.00000 0.02188 + 18 10PZ 0.00000 0.00000 0.01700 + 19 11PX 0.00118 0.00000 0.00000 0.00006 + 20 11PY 0.00000 0.00118 0.00000 0.00000 0.00006 + 21 11PZ 0.00000 0.00000 0.00020 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.00019 0.00000 0.00000 + 23 12D+1 -0.00089 0.00000 0.00000 -0.00005 0.00000 + 24 12D-1 0.00000 -0.00089 0.00000 0.00000 -0.00005 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.00025 0.00000 0.00000 + 28 13D+1 -0.00319 0.00000 0.00000 -0.00017 0.00000 + 29 13D-1 0.00000 -0.00319 0.00000 0.00000 -0.00017 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00224 0.00000 0.00000 + 33 14D+1 -0.00275 0.00000 0.00000 -0.00015 0.00000 + 34 14D-1 0.00000 -0.00275 0.00000 0.00000 -0.00015 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.00135 0.00000 0.00000 + 38 15D+1 0.00185 0.00000 0.00000 0.00010 0.00000 + 39 15D-1 0.00000 0.00185 0.00000 0.00000 0.00010 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00054 0.00000 0.00000 + 43 16F+1 0.00052 0.00000 0.00000 0.00003 0.00000 + 44 16F-1 0.00000 0.00052 0.00000 0.00000 0.00003 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00065 0.00000 0.00000 + 50 17F+1 0.00098 0.00000 0.00000 0.00005 0.00000 + 51 17F-1 0.00000 0.00098 0.00000 0.00000 0.00005 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00139 0.00000 0.00000 + 57 18F+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.00019 0.00000 0.00000 + 64 19G+1 -0.00027 0.00000 0.00000 -0.00001 0.00000 + 65 19G-1 0.00000 -0.00027 0.00000 0.00000 -0.00001 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 73 20G+1 -0.00023 0.00000 0.00000 -0.00001 0.00000 + 74 20G-1 0.00000 -0.00023 0.00000 0.00000 -0.00001 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00182 0.00000 0.00000 + 83 3S 0.00000 0.00000 -0.00433 0.00000 0.00000 + 84 4S 0.00000 0.00000 -0.00049 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.01798 0.00000 0.00000 + 86 6S 0.00000 0.00000 -0.00064 0.00000 0.00000 + 87 7PX 0.01548 0.00000 0.00000 0.00084 0.00000 + 88 7PY 0.00000 0.01548 0.00000 0.00000 0.00084 + 89 7PZ 0.00000 0.00000 -0.01412 0.00000 0.00000 + 90 8PX 0.03011 0.00000 0.00000 0.00163 0.00000 + 91 8PY 0.00000 0.03011 0.00000 0.00000 0.00163 + 92 8PZ 0.00000 0.00000 -0.02712 0.00000 0.00000 + 93 9PX 0.03823 0.00000 0.00000 0.00207 0.00000 + 94 9PY 0.00000 0.03823 0.00000 0.00000 0.00207 + 95 9PZ 0.00000 0.00000 -0.02649 0.00000 0.00000 + 96 10PX 0.02188 0.00000 0.00000 0.00118 0.00000 + 97 10PY 0.00000 0.02188 0.00000 0.00000 0.00118 + 98 10PZ 0.00000 0.00000 -0.01688 0.00000 0.00000 + 99 11PX 0.00118 0.00000 0.00000 0.00006 0.00000 + 100 11PY 0.00000 0.00118 0.00000 0.00000 0.00006 + 101 11PZ 0.00000 0.00000 -0.00037 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.00023 0.00000 0.00000 + 103 12D+1 0.00089 0.00000 0.00000 0.00005 0.00000 + 104 12D-1 0.00000 0.00089 0.00000 0.00000 0.00005 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.00039 0.00000 0.00000 + 108 13D+1 0.00319 0.00000 0.00000 0.00017 0.00000 + 109 13D-1 0.00000 0.00319 0.00000 0.00000 0.00017 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00200 0.00000 0.00000 + 113 14D+1 0.00275 0.00000 0.00000 0.00015 0.00000 + 114 14D-1 0.00000 0.00275 0.00000 0.00000 0.00015 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.00154 0.00000 0.00000 + 118 15D+1 -0.00185 0.00000 0.00000 -0.00010 0.00000 + 119 15D-1 0.00000 -0.00185 0.00000 0.00000 -0.00010 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.00053 0.00000 0.00000 + 123 16F+1 0.00052 0.00000 0.00000 0.00003 0.00000 + 124 16F-1 0.00000 0.00052 0.00000 0.00000 0.00003 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.00059 0.00000 0.00000 + 130 17F+1 0.00098 0.00000 0.00000 0.00005 0.00000 + 131 17F-1 0.00000 0.00098 0.00000 0.00000 0.00005 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 -0.00125 0.00000 0.00000 + 137 18F+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.00020 0.00000 0.00000 + 144 19G+1 0.00027 0.00000 0.00000 0.00001 0.00000 + 145 19G-1 0.00000 0.00027 0.00000 0.00000 0.00001 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 153 20G+1 0.00023 0.00000 0.00000 0.00001 0.00000 + 154 20G-1 0.00000 0.00023 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00579 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.01569 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.01337 0.00000 0.00000 + 164 4S 0.00000 0.00000 -0.00668 0.00000 0.00000 + 165 5S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 166 6PX 0.00027 0.00000 0.00000 0.00001 0.00000 + 167 6PY 0.00000 0.00027 0.00000 0.00000 0.00001 + 168 6PZ 0.00000 0.00000 0.00049 0.00000 0.00000 + 169 7PX 0.00116 0.00000 0.00000 0.00006 0.00000 + 170 7PY 0.00000 0.00116 0.00000 0.00000 0.00006 + 171 7PZ 0.00000 0.00000 0.00156 0.00000 0.00000 + 172 8PX 0.00217 0.00000 0.00000 0.00012 0.00000 + 173 8PY 0.00000 0.00217 0.00000 0.00000 0.00012 + 174 8PZ 0.00000 0.00000 0.00038 0.00000 0.00000 + 175 9PX -0.00210 0.00000 0.00000 -0.00011 0.00000 + 176 9PY 0.00000 -0.00210 0.00000 0.00000 -0.00011 + 177 9PZ 0.00000 0.00000 -0.00287 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00017 0.00000 0.00000 + 179 10D+1 0.00014 0.00000 0.00000 0.00001 0.00000 + 180 10D-1 0.00000 0.00014 0.00000 0.00000 0.00001 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00019 0.00000 0.00000 + 184 11D+1 0.00055 0.00000 0.00000 0.00003 0.00000 + 185 11D-1 0.00000 0.00055 0.00000 0.00000 0.00003 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 189 12D+1 -0.00012 0.00000 0.00000 -0.00001 0.00000 + 190 12D-1 0.00000 -0.00012 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 194 13F+1 0.00010 0.00000 0.00000 0.00001 0.00000 + 195 13F-1 0.00000 0.00010 0.00000 0.00000 0.00001 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 -0.00009 0.00000 0.00000 + 201 14F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00623 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.01677 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.01366 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00707 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 212 6PX 0.00027 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 0.00027 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 -0.00052 0.00000 0.00000 + 215 7PX 0.00116 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 0.00116 0.00000 0.00000 0.00006 + 217 7PZ 0.00000 0.00000 -0.00165 0.00000 0.00000 + 218 8PX 0.00217 0.00000 0.00000 0.00012 0.00000 + 219 8PY 0.00000 0.00217 0.00000 0.00000 0.00012 + 220 8PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 + 221 9PX -0.00210 0.00000 0.00000 -0.00011 0.00000 + 222 9PY 0.00000 -0.00210 0.00000 0.00000 -0.00011 + 223 9PZ 0.00000 0.00000 0.00288 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00018 0.00000 0.00000 + 225 10D+1 -0.00014 0.00000 0.00000 -0.00001 0.00000 + 226 10D-1 0.00000 -0.00014 0.00000 0.00000 -0.00001 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00021 0.00000 0.00000 + 230 11D+1 -0.00055 0.00000 0.00000 -0.00003 0.00000 + 231 11D-1 0.00000 -0.00055 0.00000 0.00000 -0.00003 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 235 12D+1 0.00012 0.00000 0.00000 0.00001 0.00000 + 236 12D-1 0.00000 0.00012 0.00000 0.00000 0.00001 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 -0.00008 0.00000 0.00000 + 240 13F+1 0.00010 0.00000 0.00000 0.00001 0.00000 + 241 13F-1 0.00000 0.00010 0.00000 0.00000 0.00001 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00008 0.00000 0.00000 + 247 14F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00041 + 22 12D 0 -0.00010 0.00008 + 23 12D+1 0.00000 0.00000 0.00004 + 24 12D-1 0.00000 0.00000 0.00000 0.00004 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00036 0.00023 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00013 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00013 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00065 0.00040 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00011 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00011 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00049 0.00023 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00001 -0.00001 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00015 0.00002 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00028 0.00004 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.00003 0.00002 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.00102 -0.00050 0.00000 0.00000 0.00000 + 82 2S 0.00165 0.00080 0.00000 0.00000 0.00000 + 83 3S 0.00180 0.00092 0.00000 0.00000 0.00000 + 84 4S 0.00356 0.00132 0.00000 0.00000 0.00000 + 85 5S 0.00715 -0.00056 0.00000 0.00000 0.00000 + 86 6S 0.00229 -0.00033 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00063 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00063 0.00000 + 89 7PZ -0.00137 0.00061 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.00122 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00122 0.00000 + 92 8PZ -0.00259 0.00113 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.00155 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00155 0.00000 + 95 9PZ -0.00468 0.00127 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.00089 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00089 0.00000 + 98 10PZ -0.00037 0.00023 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 101 11PZ 0.00039 -0.00006 0.00000 0.00000 0.00000 + 102 12D 0 0.00006 0.00004 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00024 0.00010 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00013 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00052 0.00017 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00011 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00011 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00036 0.00006 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00004 0.00002 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00017 0.00005 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00033 0.00009 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00103 -0.00009 0.00000 0.00000 0.00000 + 162 2S 0.00256 -0.00024 0.00000 0.00000 0.00000 + 163 3S 0.00075 -0.00018 0.00000 0.00000 0.00000 + 164 4S -0.00077 -0.00011 0.00000 0.00000 0.00000 + 165 5S 0.00019 -0.00005 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 168 6PZ 0.00009 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 171 7PZ 0.00020 -0.00002 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00009 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00009 0.00000 + 174 8PZ -0.00038 0.00002 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 177 9PZ -0.00006 0.00001 0.00000 0.00000 0.00000 + 178 10D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00004 -0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00001 0.00002 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00004 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00094 0.00031 0.00000 0.00000 0.00000 + 208 2S -0.00231 0.00075 0.00000 0.00000 0.00000 + 209 3S -0.00036 0.00005 0.00000 0.00000 0.00000 + 210 4S 0.00077 -0.00043 0.00000 0.00000 0.00000 + 211 5S -0.00018 0.00002 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 214 6PZ 0.00008 -0.00003 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 217 7PZ 0.00017 -0.00006 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00009 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00009 0.00000 + 220 8PZ -0.00043 0.00014 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 223 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 -0.00002 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00004 0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00003 0.00002 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00005 -0.00002 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00068 + 28 13D+1 0.00000 0.00000 0.00046 + 29 13D-1 0.00000 0.00000 0.00000 0.00046 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00126 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00040 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00040 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00070 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00027 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00014 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.00014 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00018 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00123 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00188 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00208 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00290 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00255 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00135 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00226 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00226 0.00000 + 89 7PZ 0.00000 0.00168 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.00439 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00439 0.00000 + 92 8PZ 0.00000 0.00310 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.00557 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00557 0.00000 + 95 9PZ 0.00000 0.00388 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.00319 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00319 0.00000 + 98 10PZ 0.00000 0.00039 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.00017 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00017 0.00000 + 101 11PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00010 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00013 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00023 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 -0.00046 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00046 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00039 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00040 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00040 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00027 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00027 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00016 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00014 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00014 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00028 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00035 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00087 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00040 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00028 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00019 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00004 0.00000 + 168 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00017 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00017 0.00000 + 171 7PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00032 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00032 0.00000 + 174 8PZ 0.00000 0.00014 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00031 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00031 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00112 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00278 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00044 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00144 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00009 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00004 0.00000 + 214 6PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00017 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00017 0.00000 + 217 7PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00032 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00032 0.00000 + 220 8PZ 0.00000 0.00046 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00031 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00031 0.00000 + 223 9PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00283 + 33 14D+1 0.00000 0.00000 0.00035 + 34 14D-1 0.00000 0.00000 0.00000 0.00035 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00113 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00023 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00023 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00026 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00012 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00055 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00313 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00387 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00340 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00566 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00182 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00265 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00194 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00194 0.00000 + 89 7PZ 0.00000 0.00093 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.00378 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00378 0.00000 + 92 8PZ 0.00000 0.00154 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.00480 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00480 0.00000 + 95 9PZ 0.00000 0.00311 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.00275 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00275 0.00000 + 98 10PZ 0.00000 -0.00200 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.00015 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00015 0.00000 + 101 11PZ 0.00000 -0.00052 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00017 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.00011 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00011 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00039 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 -0.00040 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00040 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00112 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00035 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00035 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00012 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00023 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00023 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00021 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00012 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00034 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00029 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00095 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00141 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00169 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00038 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 168 6PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00015 0.00000 + 171 7PZ 0.00000 0.00015 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00027 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00027 0.00000 + 174 8PZ 0.00000 0.00032 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00026 0.00000 + 177 9PZ 0.00000 -0.00048 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00317 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00808 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00302 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00393 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00016 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 214 6PZ 0.00000 -0.00030 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00015 0.00000 + 217 7PZ 0.00000 -0.00070 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00027 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00027 0.00000 + 220 8PZ 0.00000 0.00087 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00026 0.00000 + 223 9PZ 0.00000 0.00054 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00012 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00013 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00011 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00086 + 38 15D+1 0.00000 0.00000 0.00016 + 39 15D-1 0.00000 0.00000 0.00000 0.00016 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00004 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00010 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00019 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00080 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00088 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00079 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00020 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00685 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00218 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00131 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00131 0.00000 + 89 7PZ 0.00000 0.00284 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00255 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00255 0.00000 + 92 8PZ 0.00000 0.00534 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00323 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00323 0.00000 + 95 9PZ 0.00000 0.00701 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00185 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00185 0.00000 + 98 10PZ 0.00000 0.00154 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00010 0.00000 + 101 11PZ 0.00000 -0.00036 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00027 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00027 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00012 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00023 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00023 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00016 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00016 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00009 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00025 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00046 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00117 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00300 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00153 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00062 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00023 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 168 6PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00010 0.00000 + 171 7PZ 0.00000 -0.00025 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00018 0.00000 + 174 8PZ 0.00000 0.00028 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 177 9PZ 0.00000 0.00021 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00094 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00223 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00035 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00102 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00016 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 214 6PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00010 0.00000 + 217 7PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00018 0.00000 + 220 8PZ 0.00000 0.00059 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 223 9PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00008 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00002 + 43 16F+1 0.00000 0.00000 0.00001 + 44 16F-1 0.00000 0.00000 0.00000 0.00001 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00022 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00037 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00044 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00055 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00017 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00037 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00037 0.00000 + 89 7PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00071 0.00000 + 92 8PZ 0.00000 -0.00080 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00091 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00091 0.00000 + 95 9PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00052 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00052 0.00000 + 98 10PZ 0.00000 -0.00053 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 101 11PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00009 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00030 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00038 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00012 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 168 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 171 7PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 174 8PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 177 9PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00060 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00045 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00022 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 214 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 217 7PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 220 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 223 9PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00009 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00017 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00130 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00151 0.00000 + 83 3S 0.00000 0.00000 0.00000 -0.00124 0.00000 + 84 4S 0.00000 0.00000 0.00000 -0.00203 0.00000 + 85 5S 0.00000 0.00000 0.00000 -0.00235 0.00000 + 86 6S 0.00000 0.00000 0.00000 -0.00097 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00069 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00134 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 -0.00026 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00170 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00066 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00098 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -0.00016 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00014 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 -0.00021 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00012 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 -0.00025 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00007 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 -0.00020 0.00000 + 162 2S 0.00000 0.00000 0.00000 -0.00046 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00026 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00011 0.00000 + 165 5S 0.00000 0.00000 0.00000 -0.00007 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00018 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00058 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00150 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00070 0.00000 + 210 4S 0.00000 0.00000 0.00000 -0.00050 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00007 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00014 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00011 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00004 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00069 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00134 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00170 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00098 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00014 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00012 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00034 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00125 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.00202 0.00000 0.00000 0.00000 0.00000 + 83 3S -0.00228 0.00000 0.00000 0.00000 0.00000 + 84 4S -0.00361 0.00000 0.00000 0.00000 0.00000 + 85 5S -0.00419 0.00000 0.00000 0.00000 0.00000 + 86 6S -0.00183 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 89 7PZ -0.00034 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00007 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00007 0.00000 0.00000 + 92 8PZ -0.00067 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00009 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00009 0.00000 0.00000 + 95 9PZ 0.00107 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00005 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00005 0.00000 0.00000 + 98 10PZ -0.00125 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00033 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 -0.00009 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00028 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00034 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00046 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00007 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00013 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00032 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.00069 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00061 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00012 0.00000 0.00000 0.00000 0.00000 + 165 5S -0.00014 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 174 8PZ 0.00034 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 177 9PZ -0.00020 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00119 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00305 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00146 0.00000 0.00000 0.00000 0.00000 + 210 4S -0.00106 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00014 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00026 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 220 8PZ 0.00027 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 223 9PZ 0.00024 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00003 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00005 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00001 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00006 0.00000 0.00000 + 84 4S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 85 5S 0.00000 0.00000 -0.00057 0.00000 0.00000 + 86 6S 0.00000 0.00000 -0.00014 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.00019 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 -0.00019 + 89 7PZ 0.00000 0.00000 0.00027 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.00037 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.00037 + 92 8PZ 0.00000 0.00000 0.00051 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -0.00047 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -0.00047 + 95 9PZ 0.00000 0.00000 0.00061 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -0.00027 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -0.00027 + 98 10PZ 0.00000 0.00000 0.00020 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 101 11PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00002 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 162 2S 0.00000 0.00000 -0.00030 0.00000 0.00000 + 163 3S 0.00000 0.00000 -0.00018 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00009 0.00000 0.00000 + 165 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 171 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 174 8PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 177 9PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00003 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 220 8PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 223 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00032 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00024 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00004 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00012 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00025 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00006 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00016 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00016 0.00000 + 89 7PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 92 8PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.00040 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00040 0.00000 + 95 9PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00023 0.00000 + 98 10PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 101 11PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00011 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00005 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00004 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 171 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 174 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 177 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00003 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 220 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 223 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 2 C 1S 0.40620 + 82 2S -0.27732 0.20175 + 83 3S -0.01180 0.03173 0.04551 + 84 4S -0.04553 0.06984 0.07494 0.12828 + 85 5S -0.04220 0.06220 0.06345 0.12079 0.17521 + 86 6S -0.01029 0.01582 0.01683 0.03051 0.04505 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00155 0.00181 0.00218 -0.00328 -0.03124 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00017 0.00100 0.00346 -0.00762 -0.06045 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00806 -0.01475 -0.01631 -0.04248 -0.10577 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ -0.00501 0.00462 0.00311 -0.00128 -0.02105 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00172 0.00262 0.00277 0.00495 0.00723 + 102 12D 0 -0.00089 0.00157 0.00186 0.00305 0.00237 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00239 0.00450 0.00553 0.00925 0.00820 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00797 0.01065 0.01005 0.01810 0.01921 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00378 0.00549 0.00568 0.00931 0.00857 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00010 0.00001 0.00016 0.00002 -0.00091 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00005 -0.00029 -0.00058 -0.00137 -0.00341 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00039 -0.00095 -0.00123 -0.00289 -0.00681 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.00005 0.00023 0.00037 0.00055 0.00039 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00020 -0.00016 -0.00006 -0.00010 -0.00013 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00477 0.00781 0.00850 0.01744 0.02824 + 162 2S -0.01265 0.01990 0.02098 0.04366 0.07179 + 163 3S 0.00168 0.00055 0.00260 0.00994 0.02750 + 164 4S 0.00580 -0.00992 -0.01122 -0.02187 -0.02889 + 165 5S -0.00037 0.00059 0.00065 0.00127 0.00288 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00051 0.00080 0.00085 0.00169 0.00254 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00098 0.00157 0.00166 0.00357 0.00605 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00339 -0.00420 -0.00366 -0.00647 -0.00810 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -0.00021 0.00002 -0.00012 -0.00130 -0.00422 + 178 10D 0 -0.00005 0.00015 0.00021 0.00043 0.00070 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00004 0.00016 0.00034 0.00067 0.00111 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00033 0.00053 0.00058 0.00096 0.00071 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00010 -0.00005 0.00004 0.00010 0.00026 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00033 0.00048 0.00050 0.00085 0.00091 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00144 -0.00236 -0.00279 -0.00351 -0.00721 + 208 2S 0.00337 -0.00575 -0.00701 -0.00834 -0.01618 + 209 3S 0.00202 -0.00314 -0.00389 -0.00184 0.00753 + 210 4S 0.00399 -0.00394 -0.00229 -0.00556 -0.00125 + 211 5S 0.00092 -0.00139 -0.00146 -0.00266 -0.00378 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00007 0.00012 0.00015 0.00016 0.00058 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00005 0.00028 0.00051 0.00044 0.00074 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00093 -0.00113 -0.00092 -0.00218 -0.00652 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ -0.00028 0.00017 -0.00014 0.00087 0.00347 + 224 10D 0 0.00001 -0.00003 -0.00005 -0.00005 -0.00010 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00006 -0.00013 -0.00017 -0.00025 -0.00044 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00031 0.00039 0.00036 0.00057 0.00004 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00005 0.00008 0.00009 0.00012 0.00011 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00006 0.00006 0.00001 0.00012 0.00072 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 6S 0.01415 + 87 7PX 0.00000 0.01096 + 88 7PY 0.00000 0.00000 0.01096 + 89 7PZ -0.00557 0.00000 0.00000 0.01582 + 90 8PX 0.00000 0.02131 0.00000 0.00000 0.04145 + 91 8PY 0.00000 0.00000 0.02131 0.00000 0.00000 + 92 8PZ -0.01067 0.00000 0.00000 0.03015 0.00000 + 93 9PX 0.00000 0.02705 0.00000 0.00000 0.05262 + 94 9PY 0.00000 0.00000 0.02705 0.00000 0.00000 + 95 9PZ -0.02429 0.00000 0.00000 0.03469 0.00000 + 96 10PX 0.00000 0.01548 0.00000 0.00000 0.03011 + 97 10PY 0.00000 0.00000 0.01548 0.00000 0.00000 + 98 10PZ -0.00039 0.00000 0.00000 0.01460 0.00000 + 99 11PX 0.00000 0.00084 0.00000 0.00000 0.00163 + 100 11PY 0.00000 0.00000 0.00084 0.00000 0.00000 + 101 11PZ 0.00239 0.00000 0.00000 -0.00075 0.00000 + 102 12D 0 0.00062 0.00000 0.00000 0.00018 0.00000 + 103 12D+1 0.00000 0.00063 0.00000 0.00000 0.00122 + 104 12D-1 0.00000 0.00000 0.00063 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00216 0.00000 0.00000 0.00009 0.00000 + 108 13D+1 0.00000 0.00226 0.00000 0.00000 0.00439 + 109 13D-1 0.00000 0.00000 0.00226 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00420 0.00000 0.00000 -0.00216 0.00000 + 113 14D+1 0.00000 0.00194 0.00000 0.00000 0.00378 + 114 14D-1 0.00000 0.00000 0.00194 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00284 0.00000 0.00000 0.00057 0.00000 + 118 15D+1 0.00000 -0.00131 0.00000 0.00000 -0.00255 + 119 15D-1 0.00000 0.00000 -0.00131 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00012 0.00000 0.00000 0.00055 0.00000 + 123 16F+1 0.00000 0.00037 0.00000 0.00000 0.00071 + 124 16F-1 0.00000 0.00000 0.00037 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00091 0.00000 0.00000 0.00098 0.00000 + 130 17F+1 0.00000 0.00069 0.00000 0.00000 0.00134 + 131 17F-1 0.00000 0.00000 0.00069 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00176 0.00000 0.00000 0.00197 0.00000 + 137 18F+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 138 18F-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00018 0.00000 0.00000 0.00012 0.00000 + 144 19G+1 0.00000 0.00019 0.00000 0.00000 0.00037 + 145 19G-1 0.00000 0.00000 0.00019 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00006 0.00000 0.00000 -0.00001 0.00000 + 153 20G+1 0.00000 0.00016 0.00000 0.00000 0.00031 + 154 20G-1 0.00000 0.00000 0.00016 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00619 0.00000 0.00000 -0.00702 0.00000 + 162 2S 0.01537 0.00000 0.00000 -0.01849 0.00000 + 163 3S 0.00341 0.00000 0.00000 -0.01256 0.00000 + 164 4S -0.00537 0.00000 0.00000 0.00651 0.00000 + 165 5S 0.00104 0.00000 0.00000 -0.00050 0.00000 + 166 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 167 6PY 0.00000 0.00000 0.00019 0.00000 0.00000 + 168 6PZ 0.00056 0.00000 0.00000 -0.00058 0.00000 + 169 7PX 0.00000 0.00082 0.00000 0.00000 0.00160 + 170 7PY 0.00000 0.00000 0.00082 0.00000 0.00000 + 171 7PZ 0.00120 0.00000 0.00000 -0.00171 0.00000 + 172 8PX 0.00000 0.00153 0.00000 0.00000 0.00298 + 173 8PY 0.00000 0.00000 0.00153 0.00000 0.00000 + 174 8PZ -0.00252 0.00000 0.00000 0.00060 0.00000 + 175 9PX 0.00000 -0.00149 0.00000 0.00000 -0.00289 + 176 9PY 0.00000 0.00000 -0.00149 0.00000 0.00000 + 177 9PZ -0.00017 0.00000 0.00000 0.00239 0.00000 + 178 10D 0 0.00014 0.00000 0.00000 -0.00019 0.00000 + 179 10D+1 0.00000 0.00010 0.00000 0.00000 0.00019 + 180 10D-1 0.00000 0.00000 0.00010 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00027 0.00000 0.00000 -0.00026 0.00000 + 184 11D+1 0.00000 0.00039 0.00000 0.00000 0.00075 + 185 11D-1 0.00000 0.00000 0.00039 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00016 0.00000 0.00000 0.00005 0.00000 + 189 12D+1 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 190 12D-1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00006 0.00000 0.00000 -0.00009 0.00000 + 194 13F+1 0.00000 0.00007 0.00000 0.00000 0.00014 + 195 13F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00029 0.00000 0.00000 -0.00001 0.00000 + 201 14F+1 0.00000 0.00003 0.00000 0.00000 0.00006 + 202 14F-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00537 0.00000 0.00000 -0.00180 0.00000 + 208 2S -0.01330 0.00000 0.00000 -0.00555 0.00000 + 209 3S -0.00312 0.00000 0.00000 -0.00960 0.00000 + 210 4S 0.00366 0.00000 0.00000 0.00242 0.00000 + 211 5S -0.00113 0.00000 0.00000 0.00048 0.00000 + 212 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 213 6PY 0.00000 0.00000 0.00019 0.00000 0.00000 + 214 6PZ 0.00046 0.00000 0.00000 0.00012 0.00000 + 215 7PX 0.00000 0.00082 0.00000 0.00000 0.00160 + 216 7PY 0.00000 0.00000 0.00082 0.00000 0.00000 + 217 7PZ 0.00102 0.00000 0.00000 0.00071 0.00000 + 218 8PX 0.00000 0.00153 0.00000 0.00000 0.00298 + 219 8PY 0.00000 0.00000 0.00153 0.00000 0.00000 + 220 8PZ -0.00223 0.00000 0.00000 0.00155 0.00000 + 221 9PX 0.00000 -0.00149 0.00000 0.00000 -0.00289 + 222 9PY 0.00000 0.00000 -0.00149 0.00000 0.00000 + 223 9PZ -0.00008 0.00000 0.00000 -0.00228 0.00000 + 224 10D 0 -0.00012 0.00000 0.00000 -0.00007 0.00000 + 225 10D+1 0.00000 -0.00010 0.00000 0.00000 -0.00019 + 226 10D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00024 0.00000 0.00000 -0.00003 0.00000 + 230 11D+1 0.00000 -0.00039 0.00000 0.00000 -0.00075 + 231 11D-1 0.00000 0.00000 -0.00039 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00006 0.00000 0.00000 0.00015 0.00000 + 235 12D+1 0.00000 0.00008 0.00000 0.00000 0.00016 + 236 12D-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00006 0.00000 0.00000 0.00004 0.00000 + 240 13F+1 0.00000 0.00007 0.00000 0.00000 0.00014 + 241 13F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00024 0.00000 0.00000 -0.00023 0.00000 + 247 14F+1 0.00000 0.00003 0.00000 0.00000 0.00006 + 248 14F-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 8PY 0.04145 + 92 8PZ 0.00000 0.05752 + 93 9PX 0.00000 0.00000 0.06679 + 94 9PY 0.05262 0.00000 0.00000 0.06679 + 95 9PZ 0.00000 0.06631 0.00000 0.00000 0.08873 + 96 10PX 0.00000 0.00000 0.03823 0.00000 0.00000 + 97 10PY 0.03011 0.00000 0.00000 0.03823 0.00000 + 98 10PZ 0.00000 0.02799 0.00000 0.00000 0.02838 + 99 11PX 0.00000 0.00000 0.00207 0.00000 0.00000 + 100 11PY 0.00163 0.00000 0.00000 0.00207 0.00000 + 101 11PZ 0.00000 -0.00143 0.00000 0.00000 -0.00371 + 102 12D 0 0.00000 0.00031 0.00000 0.00000 -0.00044 + 103 12D+1 0.00000 0.00000 0.00155 0.00000 0.00000 + 104 12D-1 0.00122 0.00000 0.00000 0.00155 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00009 0.00000 0.00000 -0.00241 + 108 13D+1 0.00000 0.00000 0.00557 0.00000 0.00000 + 109 13D-1 0.00439 0.00000 0.00000 0.00557 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00434 0.00000 0.00000 -0.00916 + 113 14D+1 0.00000 0.00000 0.00480 0.00000 0.00000 + 114 14D-1 0.00378 0.00000 0.00000 0.00480 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00103 0.00000 0.00000 -0.00199 + 118 15D+1 0.00000 0.00000 -0.00323 0.00000 0.00000 + 119 15D-1 -0.00255 0.00000 0.00000 -0.00323 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00105 0.00000 0.00000 0.00114 + 123 16F+1 0.00000 0.00000 0.00091 0.00000 0.00000 + 124 16F-1 0.00071 0.00000 0.00000 0.00091 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00187 0.00000 0.00000 0.00269 + 130 17F+1 0.00000 0.00000 0.00170 0.00000 0.00000 + 131 17F-1 0.00134 0.00000 0.00000 0.00170 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00375 0.00000 0.00000 0.00536 + 137 18F+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 138 18F-1 0.00007 0.00000 0.00000 0.00009 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00024 0.00000 0.00000 0.00005 + 144 19G+1 0.00000 0.00000 0.00047 0.00000 0.00000 + 145 19G-1 0.00037 0.00000 0.00000 0.00047 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00002 0.00000 0.00000 0.00003 + 153 20G+1 0.00000 0.00000 0.00040 0.00000 0.00000 + 154 20G-1 0.00031 0.00000 0.00000 0.00040 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.01354 0.00000 0.00000 -0.01984 + 162 2S 0.00000 -0.03570 0.00000 0.00000 -0.05136 + 163 3S 0.00000 -0.02412 0.00000 0.00000 -0.02761 + 164 4S 0.00000 0.01270 0.00000 0.00000 0.01876 + 165 5S 0.00000 -0.00093 0.00000 0.00000 -0.00185 + 166 6PX 0.00000 0.00000 0.00048 0.00000 0.00000 + 167 6PY 0.00038 0.00000 0.00000 0.00048 0.00000 + 168 6PZ 0.00000 -0.00113 0.00000 0.00000 -0.00170 + 169 7PX 0.00000 0.00000 0.00203 0.00000 0.00000 + 170 7PY 0.00160 0.00000 0.00000 0.00203 0.00000 + 171 7PZ 0.00000 -0.00330 0.00000 0.00000 -0.00453 + 172 8PX 0.00000 0.00000 0.00378 0.00000 0.00000 + 173 8PY 0.00298 0.00000 0.00000 0.00378 0.00000 + 174 8PZ 0.00000 0.00117 0.00000 0.00000 0.00368 + 175 9PX 0.00000 0.00000 -0.00367 0.00000 0.00000 + 176 9PY -0.00289 0.00000 0.00000 -0.00367 0.00000 + 177 9PZ 0.00000 0.00461 0.00000 0.00000 0.00485 + 178 10D 0 0.00000 -0.00036 0.00000 0.00000 -0.00051 + 179 10D+1 0.00000 0.00000 0.00025 0.00000 0.00000 + 180 10D-1 0.00019 0.00000 0.00000 0.00025 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00050 0.00000 0.00000 -0.00077 + 184 11D+1 0.00000 0.00000 0.00096 0.00000 0.00000 + 185 11D-1 0.00075 0.00000 0.00000 0.00096 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00008 0.00000 0.00000 -0.00013 + 189 12D+1 0.00000 0.00000 -0.00021 0.00000 0.00000 + 190 12D-1 -0.00016 0.00000 0.00000 -0.00021 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00018 0.00000 0.00000 -0.00023 + 194 13F+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 195 13F-1 0.00014 0.00000 0.00000 0.00018 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00003 0.00000 0.00000 -0.00032 + 201 14F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 202 14F-1 0.00006 0.00000 0.00000 0.00007 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00363 0.00000 0.00000 0.00086 + 208 2S 0.00000 -0.01109 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.01852 0.00000 0.00000 -0.01589 + 210 4S 0.00000 0.00496 0.00000 0.00000 0.00257 + 211 5S 0.00000 0.00093 0.00000 0.00000 0.00204 + 212 6PX 0.00000 0.00000 0.00048 0.00000 0.00000 + 213 6PY 0.00038 0.00000 0.00000 0.00048 0.00000 + 214 6PZ 0.00000 0.00025 0.00000 0.00000 -0.00012 + 215 7PX 0.00000 0.00000 0.00203 0.00000 0.00000 + 216 7PY 0.00160 0.00000 0.00000 0.00203 0.00000 + 217 7PZ 0.00000 0.00140 0.00000 0.00000 0.00056 + 218 8PX 0.00000 0.00000 0.00378 0.00000 0.00000 + 219 8PY 0.00298 0.00000 0.00000 0.00378 0.00000 + 220 8PZ 0.00000 0.00291 0.00000 0.00000 0.00482 + 221 9PX 0.00000 0.00000 -0.00367 0.00000 0.00000 + 222 9PY -0.00289 0.00000 0.00000 -0.00367 0.00000 + 223 9PZ 0.00000 -0.00439 0.00000 0.00000 -0.00440 + 224 10D 0 0.00000 -0.00014 0.00000 0.00000 -0.00004 + 225 10D+1 0.00000 0.00000 -0.00025 0.00000 0.00000 + 226 10D-1 -0.00019 0.00000 0.00000 -0.00025 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00007 0.00000 0.00000 0.00014 + 230 11D+1 0.00000 0.00000 -0.00096 0.00000 0.00000 + 231 11D-1 -0.00075 0.00000 0.00000 -0.00096 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00027 0.00000 0.00000 0.00026 + 235 12D+1 0.00000 0.00000 0.00021 0.00000 0.00000 + 236 12D-1 0.00016 0.00000 0.00000 0.00021 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00007 0.00000 0.00000 0.00001 + 240 13F+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 241 13F-1 0.00014 0.00000 0.00000 0.00018 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00043 0.00000 0.00000 -0.00062 + 247 14F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 248 14F-1 0.00006 0.00000 0.00000 0.00007 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 10PX 0.02188 + 97 10PY 0.00000 0.02188 + 98 10PZ 0.00000 0.00000 0.01700 + 99 11PX 0.00118 0.00000 0.00000 0.00006 + 100 11PY 0.00000 0.00118 0.00000 0.00000 0.00006 + 101 11PZ 0.00000 0.00000 0.00020 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00019 0.00000 0.00000 + 103 12D+1 0.00089 0.00000 0.00000 0.00005 0.00000 + 104 12D-1 0.00000 0.00089 0.00000 0.00000 0.00005 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00025 0.00000 0.00000 + 108 13D+1 0.00319 0.00000 0.00000 0.00017 0.00000 + 109 13D-1 0.00000 0.00319 0.00000 0.00000 0.00017 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.00224 0.00000 0.00000 + 113 14D+1 0.00275 0.00000 0.00000 0.00015 0.00000 + 114 14D-1 0.00000 0.00275 0.00000 0.00000 0.00015 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00135 0.00000 0.00000 + 118 15D+1 -0.00185 0.00000 0.00000 -0.00010 0.00000 + 119 15D-1 0.00000 -0.00185 0.00000 0.00000 -0.00010 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00054 0.00000 0.00000 + 123 16F+1 0.00052 0.00000 0.00000 0.00003 0.00000 + 124 16F-1 0.00000 0.00052 0.00000 0.00000 0.00003 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00065 0.00000 0.00000 + 130 17F+1 0.00098 0.00000 0.00000 0.00005 0.00000 + 131 17F-1 0.00000 0.00098 0.00000 0.00000 0.00005 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00139 0.00000 0.00000 + 137 18F+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00019 0.00000 0.00000 + 144 19G+1 0.00027 0.00000 0.00000 0.00001 0.00000 + 145 19G-1 0.00000 0.00027 0.00000 0.00000 0.00001 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.00005 0.00000 0.00000 + 153 20G+1 0.00023 0.00000 0.00000 0.00001 0.00000 + 154 20G-1 0.00000 0.00023 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00623 0.00000 0.00000 + 162 2S 0.00000 0.00000 -0.01677 0.00000 0.00000 + 163 3S 0.00000 0.00000 -0.01366 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00707 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00003 0.00000 0.00000 + 166 6PX 0.00027 0.00000 0.00000 0.00001 0.00000 + 167 6PY 0.00000 0.00027 0.00000 0.00000 0.00001 + 168 6PZ 0.00000 0.00000 -0.00052 0.00000 0.00000 + 169 7PX 0.00116 0.00000 0.00000 0.00006 0.00000 + 170 7PY 0.00000 0.00116 0.00000 0.00000 0.00006 + 171 7PZ 0.00000 0.00000 -0.00165 0.00000 0.00000 + 172 8PX 0.00217 0.00000 0.00000 0.00012 0.00000 + 173 8PY 0.00000 0.00217 0.00000 0.00000 0.00012 + 174 8PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 + 175 9PX -0.00210 0.00000 0.00000 -0.00011 0.00000 + 176 9PY 0.00000 -0.00210 0.00000 0.00000 -0.00011 + 177 9PZ 0.00000 0.00000 0.00288 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 -0.00018 0.00000 0.00000 + 179 10D+1 0.00014 0.00000 0.00000 0.00001 0.00000 + 180 10D-1 0.00000 0.00014 0.00000 0.00000 0.00001 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 -0.00021 0.00000 0.00000 + 184 11D+1 0.00055 0.00000 0.00000 0.00003 0.00000 + 185 11D-1 0.00000 0.00055 0.00000 0.00000 0.00003 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 189 12D+1 -0.00012 0.00000 0.00000 -0.00001 0.00000 + 190 12D-1 0.00000 -0.00012 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 -0.00008 0.00000 0.00000 + 194 13F+1 0.00010 0.00000 0.00000 0.00001 0.00000 + 195 13F-1 0.00000 0.00010 0.00000 0.00000 0.00001 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00008 0.00000 0.00000 + 201 14F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00579 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.01569 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.01337 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00668 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00011 0.00000 0.00000 + 212 6PX 0.00027 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 0.00027 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 0.00049 0.00000 0.00000 + 215 7PX 0.00116 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 0.00116 0.00000 0.00000 0.00006 + 217 7PZ 0.00000 0.00000 0.00156 0.00000 0.00000 + 218 8PX 0.00217 0.00000 0.00000 0.00012 0.00000 + 219 8PY 0.00000 0.00217 0.00000 0.00000 0.00012 + 220 8PZ 0.00000 0.00000 0.00038 0.00000 0.00000 + 221 9PX -0.00210 0.00000 0.00000 -0.00011 0.00000 + 222 9PY 0.00000 -0.00210 0.00000 0.00000 -0.00011 + 223 9PZ 0.00000 0.00000 -0.00287 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 -0.00017 0.00000 0.00000 + 225 10D+1 -0.00014 0.00000 0.00000 -0.00001 0.00000 + 226 10D-1 0.00000 -0.00014 0.00000 0.00000 -0.00001 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.00019 0.00000 0.00000 + 230 11D+1 -0.00055 0.00000 0.00000 -0.00003 0.00000 + 231 11D-1 0.00000 -0.00055 0.00000 0.00000 -0.00003 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00003 0.00000 0.00000 + 235 12D+1 0.00012 0.00000 0.00000 0.00001 0.00000 + 236 12D-1 0.00000 0.00012 0.00000 0.00000 0.00001 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 240 13F+1 0.00010 0.00000 0.00000 0.00001 0.00000 + 241 13F-1 0.00000 0.00010 0.00000 0.00000 0.00001 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 -0.00009 0.00000 0.00000 + 247 14F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + 101 11PZ 0.00041 + 102 12D 0 0.00010 0.00008 + 103 12D+1 0.00000 0.00000 0.00004 + 104 12D-1 0.00000 0.00000 0.00000 0.00004 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00036 0.00023 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00013 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00013 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00065 0.00040 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00011 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00011 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00049 0.00023 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00001 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00015 -0.00002 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00028 -0.00004 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00003 0.00002 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00094 0.00031 0.00000 0.00000 0.00000 + 162 2S 0.00231 0.00075 0.00000 0.00000 0.00000 + 163 3S 0.00036 0.00005 0.00000 0.00000 0.00000 + 164 4S -0.00077 -0.00043 0.00000 0.00000 0.00000 + 165 5S 0.00018 0.00002 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 168 6PZ 0.00008 0.00003 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 171 7PZ 0.00017 0.00006 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 174 8PZ -0.00043 -0.00014 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00009 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00009 0.00000 + 177 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00002 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00004 0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00003 0.00002 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00005 0.00002 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00103 -0.00009 0.00000 0.00000 0.00000 + 208 2S -0.00256 -0.00024 0.00000 0.00000 0.00000 + 209 3S -0.00075 -0.00018 0.00000 0.00000 0.00000 + 210 4S 0.00077 -0.00011 0.00000 0.00000 0.00000 + 211 5S -0.00019 -0.00005 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 214 6PZ 0.00009 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 217 7PZ 0.00020 0.00002 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 220 8PZ -0.00038 -0.00002 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00009 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00009 0.00000 + 223 9PZ -0.00006 -0.00001 0.00000 0.00000 0.00000 + 224 10D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00004 -0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00001 0.00002 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00004 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + 106 12D-2 0.00000 + 107 13D 0 0.00000 0.00068 + 108 13D+1 0.00000 0.00000 0.00046 + 109 13D-1 0.00000 0.00000 0.00000 0.00046 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00126 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00040 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00040 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00070 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00027 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00008 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00014 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00014 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00018 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00112 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00278 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00044 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00144 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00009 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 168 6PZ 0.00000 0.00011 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00017 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00017 0.00000 + 171 7PZ 0.00000 0.00022 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00032 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00032 0.00000 + 174 8PZ 0.00000 -0.00046 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 177 9PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00035 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00087 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00040 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00028 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00019 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 214 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00017 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00017 0.00000 + 217 7PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00032 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00032 0.00000 + 220 8PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 112 113 114 115 + 111 13D-2 0.00000 + 112 14D 0 0.00000 0.00283 + 113 14D+1 0.00000 0.00000 0.00035 + 114 14D-1 0.00000 0.00000 0.00000 0.00035 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00113 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00023 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00023 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00026 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00012 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00012 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00055 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00317 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00808 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00302 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00393 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00016 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 168 6PZ 0.00000 0.00030 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00015 0.00000 + 171 7PZ 0.00000 0.00070 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00027 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00027 0.00000 + 174 8PZ 0.00000 -0.00087 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00026 0.00000 + 177 9PZ 0.00000 -0.00054 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00012 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00013 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00011 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00029 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00095 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00141 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00169 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00038 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 214 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00015 0.00000 + 217 7PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00027 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00027 0.00000 + 220 8PZ 0.00000 -0.00032 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00026 0.00000 + 223 9PZ 0.00000 0.00048 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 117 118 119 120 + 116 14D-2 0.00000 + 117 15D 0 0.00000 0.00086 + 118 15D+1 0.00000 0.00000 0.00016 + 119 15D-1 0.00000 0.00000 0.00000 0.00016 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00010 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00019 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00094 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00223 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00035 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00102 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00016 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 168 6PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00010 0.00000 + 171 7PZ 0.00000 0.00015 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 174 8PZ 0.00000 -0.00059 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00018 0.00000 + 177 9PZ 0.00000 0.00016 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00117 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00300 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00153 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00062 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00023 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 214 6PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00010 0.00000 + 217 7PZ 0.00000 0.00025 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 220 8PZ 0.00000 -0.00028 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00018 0.00000 + 223 9PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 122 123 124 125 + 121 15D-2 0.00000 + 122 16F 0 0.00000 0.00002 + 123 16F+1 0.00000 0.00000 0.00001 + 124 16F-1 0.00000 0.00000 0.00000 0.00001 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00023 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00060 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00045 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00022 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 168 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 171 7PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 174 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 177 9PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00030 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00038 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00012 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 214 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 217 7PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 220 8PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 223 9PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 127 128 129 130 + 126 16F-2 0.00000 + 127 16F+3 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00009 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00017 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 -0.00058 0.00000 + 162 2S 0.00000 0.00000 0.00000 -0.00150 0.00000 + 163 3S 0.00000 0.00000 0.00000 -0.00070 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00050 0.00000 + 165 5S 0.00000 0.00000 0.00000 -0.00007 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00014 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00011 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00020 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00046 0.00000 + 209 3S 0.00000 0.00000 0.00000 -0.00026 0.00000 + 210 4S 0.00000 0.00000 0.00000 -0.00011 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00007 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00018 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 132 133 134 135 + 131 17F-1 0.00004 + 132 17F+2 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 137 138 139 140 + 136 18F 0 0.00034 + 137 18F+1 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00119 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.00305 0.00000 0.00000 0.00000 0.00000 + 163 3S -0.00146 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00106 0.00000 0.00000 0.00000 0.00000 + 165 5S -0.00014 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00026 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 174 8PZ 0.00027 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 177 9PZ 0.00024 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00005 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00032 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00069 0.00000 0.00000 0.00000 0.00000 + 209 3S -0.00061 0.00000 0.00000 0.00000 0.00000 + 210 4S -0.00012 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00014 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 220 8PZ 0.00034 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 223 9PZ -0.00020 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 142 143 144 145 + 141 18F+3 0.00000 + 142 18F-3 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00003 0.00000 0.00000 + 163 3S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 164 4S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00001 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 174 8PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 177 9PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.00030 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.00018 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00009 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 217 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 220 8PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 223 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 147 148 149 150 + 146 19G+2 0.00000 + 147 19G-2 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 152 153 154 155 + 151 19G-4 0.00000 + 152 20G 0 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00003 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 174 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 177 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00011 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00005 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00004 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 217 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 220 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 223 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 157 158 159 160 + 156 20G-2 0.00000 + 157 20G+3 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 162 163 164 165 + 161 3 H 1S 0.00512 + 162 2S 0.01319 0.03408 + 163 3S 0.00647 0.01712 0.01174 + 164 4S -0.00545 -0.01412 -0.00717 0.00651 + 165 5S 0.00037 0.00091 0.00017 -0.00021 0.00009 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00045 0.00117 0.00056 -0.00050 0.00003 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00116 0.00301 0.00161 -0.00127 0.00007 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ -0.00107 -0.00263 -0.00041 0.00100 -0.00017 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -0.00116 -0.00310 -0.00237 0.00138 0.00001 + 178 10D 0 0.00013 0.00034 0.00018 -0.00014 0.00001 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00019 0.00050 0.00023 -0.00020 0.00002 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00010 0.00025 0.00004 -0.00015 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00005 0.00013 0.00007 -0.00005 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00011 0.00027 0.00001 -0.00011 0.00002 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00027 0.00117 0.00373 -0.00166 -0.00054 + 208 2S 0.00117 0.00425 0.01032 -0.00473 -0.00134 + 209 3S 0.00373 0.01032 0.01017 -0.00500 -0.00035 + 210 4S -0.00166 -0.00473 -0.00500 0.00353 0.00050 + 211 5S -0.00054 -0.00134 -0.00035 0.00050 -0.00008 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00003 -0.00011 -0.00032 0.00016 0.00005 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00023 -0.00071 -0.00108 0.00054 0.00011 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -0.00093 -0.00231 -0.00071 0.00054 -0.00020 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00105 0.00284 0.00231 -0.00129 -0.00003 + 224 10D 0 0.00002 0.00007 0.00012 -0.00006 -0.00001 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00002 -0.00003 0.00011 -0.00003 -0.00002 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00002 -0.00001 -0.00008 -0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 -0.00004 0.00001 0.00001 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00011 0.00028 0.00011 -0.00006 0.00002 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 167 168 169 170 + 166 6PX 0.00000 + 167 6PY 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00004 + 169 7PX 0.00001 0.00000 0.00000 0.00006 + 170 7PY 0.00000 0.00001 0.00000 0.00000 0.00006 + 171 7PZ 0.00000 0.00000 0.00010 0.00000 0.00000 + 172 8PX 0.00003 0.00000 0.00000 0.00012 0.00000 + 173 8PY 0.00000 0.00003 0.00000 0.00000 0.00012 + 174 8PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 + 175 9PX -0.00003 0.00000 0.00000 -0.00011 0.00000 + 176 9PY 0.00000 -0.00003 0.00000 0.00000 -0.00011 + 177 9PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 184 11D+1 0.00001 0.00000 0.00000 0.00003 0.00000 + 185 11D-1 0.00000 0.00001 0.00000 0.00000 0.00003 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00011 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00032 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00016 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00005 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00001 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 0.00001 0.00000 0.00000 0.00006 + 217 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 218 8PX 0.00003 0.00000 0.00000 0.00012 0.00000 + 219 8PY 0.00000 0.00003 0.00000 0.00000 0.00012 + 220 8PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 221 9PX -0.00003 0.00000 0.00000 -0.00011 0.00000 + 222 9PY 0.00000 -0.00003 0.00000 0.00000 -0.00011 + 223 9PZ 0.00000 0.00000 0.00009 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 -0.00001 0.00000 0.00000 -0.00003 0.00000 + 231 11D-1 0.00000 -0.00001 0.00000 0.00000 -0.00003 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 172 173 174 175 + 171 7PZ 0.00027 + 172 8PX 0.00000 0.00021 + 173 8PY 0.00000 0.00000 0.00021 + 174 8PZ -0.00020 0.00000 0.00000 0.00048 + 175 9PX 0.00000 -0.00021 0.00000 0.00000 0.00020 + 176 9PY 0.00000 0.00000 -0.00021 0.00000 0.00000 + 177 9PZ -0.00030 0.00000 0.00000 -0.00001 0.00000 + 178 10D 0 0.00003 0.00000 0.00000 -0.00002 0.00000 + 179 10D+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 180 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00004 0.00000 0.00000 -0.00004 0.00000 + 184 11D+1 0.00000 0.00005 0.00000 0.00000 -0.00005 + 185 11D-1 0.00000 0.00000 0.00005 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00002 0.00000 0.00000 -0.00004 0.00000 + 189 12D+1 0.00000 -0.00001 0.00000 0.00000 0.00001 + 190 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00001 0.00000 0.00000 -0.00001 0.00000 + 194 13F+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 195 13F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00002 0.00000 0.00000 -0.00006 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00023 0.00000 0.00000 0.00093 0.00000 + 208 2S 0.00071 0.00000 0.00000 0.00231 0.00000 + 209 3S 0.00108 0.00000 0.00000 0.00071 0.00000 + 210 4S -0.00054 0.00000 0.00000 -0.00054 0.00000 + 211 5S -0.00011 0.00000 0.00000 0.00020 0.00000 + 212 6PX 0.00000 0.00003 0.00000 0.00000 -0.00003 + 213 6PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 214 6PZ -0.00002 0.00000 0.00000 -0.00008 0.00000 + 215 7PX 0.00000 0.00012 0.00000 0.00000 -0.00011 + 216 7PY 0.00000 0.00000 0.00012 0.00000 0.00000 + 217 7PZ -0.00009 0.00000 0.00000 -0.00018 0.00000 + 218 8PX 0.00000 0.00021 0.00000 0.00000 -0.00021 + 219 8PY 0.00000 0.00000 0.00021 0.00000 0.00000 + 220 8PZ -0.00018 0.00000 0.00000 0.00035 0.00000 + 221 9PX 0.00000 -0.00021 0.00000 0.00000 0.00020 + 222 9PY 0.00000 0.00000 -0.00021 0.00000 0.00000 + 223 9PZ 0.00028 0.00000 0.00000 0.00005 0.00000 + 224 10D 0 0.00001 0.00000 0.00000 0.00002 0.00000 + 225 10D+1 0.00000 -0.00001 0.00000 0.00000 0.00001 + 226 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 230 11D+1 0.00000 -0.00005 0.00000 0.00000 0.00005 + 231 11D-1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 236 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 240 13F+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 241 13F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00002 0.00000 0.00000 -0.00003 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 177 178 179 180 + 176 9PY 0.00020 + 177 9PZ 0.00000 0.00050 + 178 10D 0 0.00000 -0.00003 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00004 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.00005 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00105 0.00002 0.00000 0.00000 + 208 2S 0.00000 -0.00284 0.00007 0.00000 0.00000 + 209 3S 0.00000 -0.00231 0.00012 0.00000 0.00000 + 210 4S 0.00000 0.00129 -0.00006 0.00000 0.00000 + 211 5S 0.00000 0.00003 -0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 216 7PY -0.00011 0.00000 0.00000 0.00000 0.00001 + 217 7PZ 0.00000 0.00028 -0.00001 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 219 8PY -0.00021 0.00000 0.00000 0.00000 0.00001 + 220 8PZ 0.00000 0.00005 -0.00002 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 222 9PY 0.00020 0.00000 0.00000 0.00000 -0.00001 + 223 9PZ 0.00000 -0.00050 0.00003 0.00000 0.00000 + 224 10D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00005 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 182 183 184 185 + 181 10D+2 0.00000 + 182 10D-2 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00001 + 184 11D+1 0.00000 0.00000 0.00000 0.00001 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00011 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 220 8PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 223 9PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 187 188 189 190 + 186 11D+2 0.00000 + 187 11D-2 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00001 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00002 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00008 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 192 193 194 195 + 191 12D+2 0.00000 + 192 12D-2 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00004 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 220 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 223 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 197 198 199 200 + 196 13F+2 0.00000 + 197 13F-2 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 + 208 2S 0.00000 0.00000 0.00000 0.00000 -0.00028 + 209 3S 0.00000 0.00000 0.00000 0.00000 -0.00011 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00006 + 211 5S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 202 203 204 205 + 201 14F+1 0.00000 + 202 14F-1 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 207 208 209 210 + 206 14F-3 0.00000 + 207 4 H 1S 0.00000 0.00512 + 208 2S 0.00000 0.01319 0.03408 + 209 3S 0.00000 0.00647 0.01712 0.01174 + 210 4S 0.00000 -0.00545 -0.01412 -0.00717 0.00651 + 211 5S 0.00000 0.00037 0.00091 0.00017 -0.00021 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 -0.00045 -0.00117 -0.00056 0.00050 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 -0.00116 -0.00301 -0.00161 0.00127 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00107 0.00263 0.00041 -0.00100 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00116 0.00310 0.00237 -0.00138 + 224 10D 0 0.00000 0.00013 0.00034 0.00018 -0.00014 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00019 0.00050 0.00023 -0.00020 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00010 0.00025 0.00004 -0.00015 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.00005 -0.00013 -0.00007 0.00005 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00011 -0.00027 -0.00001 0.00011 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 212 213 214 215 + 211 5S 0.00009 + 212 6PX 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 + 214 6PZ -0.00003 0.00000 0.00000 0.00004 + 215 7PX 0.00000 0.00001 0.00000 0.00000 0.00006 + 216 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 217 7PZ -0.00007 0.00000 0.00000 0.00010 0.00000 + 218 8PX 0.00000 0.00003 0.00000 0.00000 0.00012 + 219 8PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 220 8PZ 0.00017 0.00000 0.00000 -0.00010 0.00000 + 221 9PX 0.00000 -0.00003 0.00000 0.00000 -0.00011 + 222 9PY 0.00000 0.00000 -0.00003 0.00000 0.00000 + 223 9PZ -0.00001 0.00000 0.00000 -0.00010 0.00000 + 224 10D 0 0.00001 0.00000 0.00000 -0.00001 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00002 0.00000 0.00000 -0.00002 0.00000 + 230 11D+1 0.00000 -0.00001 0.00000 0.00000 -0.00003 + 231 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00002 0.00000 0.00000 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 217 218 219 220 + 216 7PY 0.00006 + 217 7PZ 0.00000 0.00027 + 218 8PX 0.00000 0.00000 0.00021 + 219 8PY 0.00012 0.00000 0.00000 0.00021 + 220 8PZ 0.00000 -0.00020 0.00000 0.00000 0.00048 + 221 9PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 222 9PY -0.00011 0.00000 0.00000 -0.00021 0.00000 + 223 9PZ 0.00000 -0.00030 0.00000 0.00000 -0.00001 + 224 10D 0 0.00000 -0.00003 0.00000 0.00000 0.00002 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00004 0.00000 0.00000 0.00004 + 230 11D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 231 11D-1 -0.00003 0.00000 0.00000 -0.00005 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.00002 0.00000 0.00000 0.00004 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00001 0.00000 0.00000 -0.00001 + 240 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 241 13F-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 0.00000 -0.00006 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 222 223 224 225 + 221 9PX 0.00020 + 222 9PY 0.00000 0.00020 + 223 9PZ 0.00000 0.00000 0.00050 + 224 10D 0 0.00000 0.00000 0.00003 0.00000 + 225 10D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 230 11D+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 235 12D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 240 13F+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 227 228 229 230 + 226 10D-1 0.00000 + 227 10D+2 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00001 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 232 233 234 235 + 231 11D-1 0.00001 + 232 11D+2 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 237 238 239 240 + 236 12D-1 0.00000 + 237 12D+2 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 242 243 244 245 + 241 13F-1 0.00000 + 242 13F+2 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 247 248 249 250 + 246 14F 0 0.00001 + 247 14F+1 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 252 + 251 14F+3 0.00000 + 252 14F-3 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 0.40620 + 2 2S -0.27732 0.20175 + 3 3S -0.01180 0.03173 0.04551 + 4 4S -0.04553 0.06984 0.07494 0.12828 + 5 5S -0.04220 0.06220 0.06345 0.12079 0.17521 + 6 6S -0.01029 0.01582 0.01683 0.03051 0.04505 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00155 -0.00181 -0.00218 0.00328 0.03124 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.00017 -0.00100 -0.00346 0.00762 0.06045 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -0.00806 0.01475 0.01631 0.04248 0.10577 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00501 -0.00462 -0.00311 0.00128 0.02105 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00172 -0.00262 -0.00277 -0.00495 -0.00723 + 22 12D 0 -0.00089 0.00157 0.00186 0.00305 0.00237 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00239 0.00450 0.00553 0.00925 0.00820 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00797 0.01065 0.01005 0.01810 0.01921 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00378 0.00549 0.00568 0.00931 0.00857 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00010 -0.00001 -0.00016 -0.00002 0.00091 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00005 0.00029 0.00058 0.00137 0.00341 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00039 0.00095 0.00123 0.00289 0.00681 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.00005 0.00023 0.00037 0.00055 0.00039 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00020 -0.00016 -0.00006 -0.00010 -0.00013 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00542 -0.00890 -0.01058 -0.00964 0.01296 + 82 2S -0.00890 0.01435 0.01664 0.01996 -0.01857 + 83 3S -0.01058 0.01664 0.01876 0.02643 -0.01880 + 84 4S -0.00964 0.01996 0.02643 0.03745 -0.03273 + 85 5S 0.01296 -0.01857 -0.01880 -0.03273 -0.08434 + 86 6S 0.00563 -0.00917 -0.01005 -0.01949 -0.03952 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00761 0.01236 0.01436 0.01928 0.00692 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ -0.01411 0.02285 0.02652 0.03531 0.01215 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ -0.01710 0.02783 0.03195 0.04701 0.04562 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00015 0.00182 0.00433 0.00049 -0.01798 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00102 -0.00165 -0.00180 -0.00356 -0.00715 + 102 12D 0 -0.00050 0.00080 0.00092 0.00132 -0.00056 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00123 0.00188 0.00208 0.00290 -0.00255 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00313 0.00387 0.00340 0.00566 -0.00182 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00080 0.00088 0.00079 0.00020 -0.00685 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00022 0.00037 0.00044 0.00055 -0.00001 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00130 0.00151 0.00124 0.00203 0.00235 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00125 0.00202 0.00228 0.00361 0.00419 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00003 0.00000 0.00006 -0.00002 -0.00057 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00032 0.00024 0.00004 0.00012 0.00025 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00144 -0.00236 -0.00279 -0.00351 -0.00721 + 162 2S 0.00337 -0.00575 -0.00701 -0.00834 -0.01618 + 163 3S 0.00202 -0.00314 -0.00389 -0.00184 0.00753 + 164 4S 0.00399 -0.00394 -0.00229 -0.00556 -0.00125 + 165 5S 0.00092 -0.00139 -0.00146 -0.00266 -0.00378 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00007 -0.00012 -0.00015 -0.00016 -0.00058 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00005 -0.00028 -0.00051 -0.00044 -0.00074 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ -0.00093 0.00113 0.00092 0.00218 0.00652 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00028 -0.00017 0.00014 -0.00087 -0.00347 + 178 10D 0 0.00001 -0.00003 -0.00005 -0.00005 -0.00010 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00006 -0.00013 -0.00017 -0.00025 -0.00044 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00031 0.00039 0.00036 0.00057 0.00004 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00005 -0.00008 -0.00009 -0.00012 -0.00011 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00006 -0.00006 -0.00001 -0.00012 -0.00072 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00477 0.00781 0.00850 0.01744 0.02824 + 208 2S -0.01265 0.01990 0.02098 0.04366 0.07179 + 209 3S 0.00168 0.00055 0.00260 0.00994 0.02750 + 210 4S 0.00580 -0.00992 -0.01122 -0.02187 -0.02889 + 211 5S -0.00037 0.00059 0.00065 0.00127 0.00288 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00051 -0.00080 -0.00085 -0.00169 -0.00254 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00098 -0.00157 -0.00166 -0.00357 -0.00605 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -0.00339 0.00420 0.00366 0.00647 0.00810 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00021 -0.00002 0.00012 0.00130 0.00422 + 224 10D 0 -0.00005 0.00015 0.00021 0.00043 0.00070 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00004 0.00016 0.00034 0.00067 0.00111 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00033 0.00053 0.00058 0.00096 0.00071 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00010 0.00005 -0.00004 -0.00010 -0.00026 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00033 -0.00048 -0.00050 -0.00085 -0.00091 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.01415 + 7 7PX 0.00000 0.01096 + 8 7PY 0.00000 0.00000 0.01096 + 9 7PZ 0.00557 0.00000 0.00000 0.01582 + 10 8PX 0.00000 0.02131 0.00000 0.00000 0.04145 + 11 8PY 0.00000 0.00000 0.02131 0.00000 0.00000 + 12 8PZ 0.01067 0.00000 0.00000 0.03015 0.00000 + 13 9PX 0.00000 0.02705 0.00000 0.00000 0.05262 + 14 9PY 0.00000 0.00000 0.02705 0.00000 0.00000 + 15 9PZ 0.02429 0.00000 0.00000 0.03469 0.00000 + 16 10PX 0.00000 0.01548 0.00000 0.00000 0.03011 + 17 10PY 0.00000 0.00000 0.01548 0.00000 0.00000 + 18 10PZ 0.00039 0.00000 0.00000 0.01460 0.00000 + 19 11PX 0.00000 0.00084 0.00000 0.00000 0.00163 + 20 11PY 0.00000 0.00000 0.00084 0.00000 0.00000 + 21 11PZ -0.00239 0.00000 0.00000 -0.00075 0.00000 + 22 12D 0 0.00062 0.00000 0.00000 -0.00018 0.00000 + 23 12D+1 0.00000 -0.00063 0.00000 0.00000 -0.00122 + 24 12D-1 0.00000 0.00000 -0.00063 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00216 0.00000 0.00000 -0.00009 0.00000 + 28 13D+1 0.00000 -0.00226 0.00000 0.00000 -0.00439 + 29 13D-1 0.00000 0.00000 -0.00226 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00420 0.00000 0.00000 0.00216 0.00000 + 33 14D+1 0.00000 -0.00194 0.00000 0.00000 -0.00378 + 34 14D-1 0.00000 0.00000 -0.00194 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00284 0.00000 0.00000 -0.00057 0.00000 + 38 15D+1 0.00000 0.00131 0.00000 0.00000 0.00255 + 39 15D-1 0.00000 0.00000 0.00131 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00012 0.00000 0.00000 0.00055 0.00000 + 43 16F+1 0.00000 0.00037 0.00000 0.00000 0.00071 + 44 16F-1 0.00000 0.00000 0.00037 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00091 0.00000 0.00000 0.00098 0.00000 + 50 17F+1 0.00000 0.00069 0.00000 0.00000 0.00134 + 51 17F-1 0.00000 0.00000 0.00069 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00176 0.00000 0.00000 0.00197 0.00000 + 57 18F+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 58 18F-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00018 0.00000 0.00000 -0.00012 0.00000 + 64 19G+1 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 65 19G-1 0.00000 0.00000 -0.00019 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00006 0.00000 0.00000 0.00001 0.00000 + 73 20G+1 0.00000 -0.00016 0.00000 0.00000 -0.00031 + 74 20G-1 0.00000 0.00000 -0.00016 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00563 0.00000 0.00000 0.00761 0.00000 + 82 2S -0.00917 0.00000 0.00000 -0.01236 0.00000 + 83 3S -0.01005 0.00000 0.00000 -0.01436 0.00000 + 84 4S -0.01949 0.00000 0.00000 -0.01928 0.00000 + 85 5S -0.03952 0.00000 0.00000 -0.00692 0.00000 + 86 6S -0.01341 0.00000 0.00000 -0.00688 0.00000 + 87 7PX 0.00000 0.01096 0.00000 0.00000 0.02131 + 88 7PY 0.00000 0.00000 0.01096 0.00000 0.00000 + 89 7PZ 0.00688 0.00000 0.00000 -0.01019 0.00000 + 90 8PX 0.00000 0.02131 0.00000 0.00000 0.04145 + 91 8PY 0.00000 0.00000 0.02131 0.00000 0.00000 + 92 8PZ 0.01299 0.00000 0.00000 -0.01947 0.00000 + 93 9PX 0.00000 0.02705 0.00000 0.00000 0.05262 + 94 9PY 0.00000 0.00000 0.02705 0.00000 0.00000 + 95 9PZ 0.02507 0.00000 0.00000 -0.01239 0.00000 + 96 10PX 0.00000 0.01548 0.00000 0.00000 0.03011 + 97 10PY 0.00000 0.00000 0.01548 0.00000 0.00000 + 98 10PZ 0.00064 0.00000 0.00000 -0.01412 0.00000 + 99 11PX 0.00000 0.00084 0.00000 0.00000 0.00163 + 100 11PY 0.00000 0.00000 0.00084 0.00000 0.00000 + 101 11PZ -0.00229 0.00000 0.00000 -0.00137 0.00000 + 102 12D 0 -0.00033 0.00000 0.00000 -0.00061 0.00000 + 103 12D+1 0.00000 0.00063 0.00000 0.00000 0.00122 + 104 12D-1 0.00000 0.00000 0.00063 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00135 0.00000 0.00000 -0.00168 0.00000 + 108 13D+1 0.00000 0.00226 0.00000 0.00000 0.00439 + 109 13D-1 0.00000 0.00000 0.00226 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00265 0.00000 0.00000 -0.00093 0.00000 + 113 14D+1 0.00000 0.00194 0.00000 0.00000 0.00378 + 114 14D-1 0.00000 0.00000 0.00194 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00218 0.00000 0.00000 -0.00284 0.00000 + 118 15D+1 0.00000 -0.00131 0.00000 0.00000 -0.00255 + 119 15D-1 0.00000 0.00000 -0.00131 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00017 0.00000 0.00000 -0.00042 0.00000 + 123 16F+1 0.00000 0.00037 0.00000 0.00000 0.00071 + 124 16F-1 0.00000 0.00000 0.00037 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00097 0.00000 0.00000 -0.00014 0.00000 + 130 17F+1 0.00000 0.00069 0.00000 0.00000 0.00134 + 131 17F-1 0.00000 0.00000 0.00069 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00183 0.00000 0.00000 -0.00034 0.00000 + 137 18F+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 138 18F-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.00014 0.00000 0.00000 -0.00027 0.00000 + 144 19G+1 0.00000 0.00019 0.00000 0.00000 0.00037 + 145 19G-1 0.00000 0.00000 0.00019 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00006 0.00000 0.00000 0.00007 0.00000 + 153 20G+1 0.00000 0.00016 0.00000 0.00000 0.00031 + 154 20G-1 0.00000 0.00000 0.00016 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00537 0.00000 0.00000 0.00180 0.00000 + 162 2S -0.01330 0.00000 0.00000 0.00555 0.00000 + 163 3S -0.00312 0.00000 0.00000 0.00960 0.00000 + 164 4S 0.00366 0.00000 0.00000 -0.00242 0.00000 + 165 5S -0.00113 0.00000 0.00000 -0.00048 0.00000 + 166 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 167 6PY 0.00000 0.00000 0.00019 0.00000 0.00000 + 168 6PZ -0.00046 0.00000 0.00000 0.00012 0.00000 + 169 7PX 0.00000 0.00082 0.00000 0.00000 0.00160 + 170 7PY 0.00000 0.00000 0.00082 0.00000 0.00000 + 171 7PZ -0.00102 0.00000 0.00000 0.00071 0.00000 + 172 8PX 0.00000 0.00153 0.00000 0.00000 0.00298 + 173 8PY 0.00000 0.00000 0.00153 0.00000 0.00000 + 174 8PZ 0.00223 0.00000 0.00000 0.00155 0.00000 + 175 9PX 0.00000 -0.00149 0.00000 0.00000 -0.00289 + 176 9PY 0.00000 0.00000 -0.00149 0.00000 0.00000 + 177 9PZ 0.00008 0.00000 0.00000 -0.00228 0.00000 + 178 10D 0 -0.00012 0.00000 0.00000 0.00007 0.00000 + 179 10D+1 0.00000 0.00010 0.00000 0.00000 0.00019 + 180 10D-1 0.00000 0.00000 0.00010 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00024 0.00000 0.00000 0.00003 0.00000 + 184 11D+1 0.00000 0.00039 0.00000 0.00000 0.00075 + 185 11D-1 0.00000 0.00000 0.00039 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00006 0.00000 0.00000 -0.00015 0.00000 + 189 12D+1 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 190 12D-1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.00006 0.00000 0.00000 0.00004 0.00000 + 194 13F+1 0.00000 0.00007 0.00000 0.00000 0.00014 + 195 13F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00024 0.00000 0.00000 -0.00023 0.00000 + 201 14F+1 0.00000 0.00003 0.00000 0.00000 0.00006 + 202 14F-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00619 0.00000 0.00000 0.00702 0.00000 + 208 2S 0.01537 0.00000 0.00000 0.01849 0.00000 + 209 3S 0.00341 0.00000 0.00000 0.01256 0.00000 + 210 4S -0.00537 0.00000 0.00000 -0.00651 0.00000 + 211 5S 0.00104 0.00000 0.00000 0.00050 0.00000 + 212 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 213 6PY 0.00000 0.00000 0.00019 0.00000 0.00000 + 214 6PZ -0.00056 0.00000 0.00000 -0.00058 0.00000 + 215 7PX 0.00000 0.00082 0.00000 0.00000 0.00160 + 216 7PY 0.00000 0.00000 0.00082 0.00000 0.00000 + 217 7PZ -0.00120 0.00000 0.00000 -0.00171 0.00000 + 218 8PX 0.00000 0.00153 0.00000 0.00000 0.00298 + 219 8PY 0.00000 0.00000 0.00153 0.00000 0.00000 + 220 8PZ 0.00252 0.00000 0.00000 0.00060 0.00000 + 221 9PX 0.00000 -0.00149 0.00000 0.00000 -0.00289 + 222 9PY 0.00000 0.00000 -0.00149 0.00000 0.00000 + 223 9PZ 0.00017 0.00000 0.00000 0.00239 0.00000 + 224 10D 0 0.00014 0.00000 0.00000 0.00019 0.00000 + 225 10D+1 0.00000 -0.00010 0.00000 0.00000 -0.00019 + 226 10D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00027 0.00000 0.00000 0.00026 0.00000 + 230 11D+1 0.00000 -0.00039 0.00000 0.00000 -0.00075 + 231 11D-1 0.00000 0.00000 -0.00039 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00016 0.00000 0.00000 -0.00005 0.00000 + 235 12D+1 0.00000 0.00008 0.00000 0.00000 0.00016 + 236 12D-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00006 0.00000 0.00000 -0.00009 0.00000 + 240 13F+1 0.00000 0.00007 0.00000 0.00000 0.00014 + 241 13F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00029 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00003 0.00000 0.00000 0.00006 + 248 14F-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.04145 + 12 8PZ 0.00000 0.05752 + 13 9PX 0.00000 0.00000 0.06679 + 14 9PY 0.05262 0.00000 0.00000 0.06679 + 15 9PZ 0.00000 0.06631 0.00000 0.00000 0.08873 + 16 10PX 0.00000 0.00000 0.03823 0.00000 0.00000 + 17 10PY 0.03011 0.00000 0.00000 0.03823 0.00000 + 18 10PZ 0.00000 0.02799 0.00000 0.00000 0.02838 + 19 11PX 0.00000 0.00000 0.00207 0.00000 0.00000 + 20 11PY 0.00163 0.00000 0.00000 0.00207 0.00000 + 21 11PZ 0.00000 -0.00143 0.00000 0.00000 -0.00371 + 22 12D 0 0.00000 -0.00031 0.00000 0.00000 0.00044 + 23 12D+1 0.00000 0.00000 -0.00155 0.00000 0.00000 + 24 12D-1 -0.00122 0.00000 0.00000 -0.00155 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.00009 0.00000 0.00000 0.00241 + 28 13D+1 0.00000 0.00000 -0.00557 0.00000 0.00000 + 29 13D-1 -0.00439 0.00000 0.00000 -0.00557 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00434 0.00000 0.00000 0.00916 + 33 14D+1 0.00000 0.00000 -0.00480 0.00000 0.00000 + 34 14D-1 -0.00378 0.00000 0.00000 -0.00480 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00103 0.00000 0.00000 0.00199 + 38 15D+1 0.00000 0.00000 0.00323 0.00000 0.00000 + 39 15D-1 0.00255 0.00000 0.00000 0.00323 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00105 0.00000 0.00000 0.00114 + 43 16F+1 0.00000 0.00000 0.00091 0.00000 0.00000 + 44 16F-1 0.00071 0.00000 0.00000 0.00091 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00187 0.00000 0.00000 0.00269 + 50 17F+1 0.00000 0.00000 0.00170 0.00000 0.00000 + 51 17F-1 0.00134 0.00000 0.00000 0.00170 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00375 0.00000 0.00000 0.00536 + 57 18F+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 58 18F-1 0.00007 0.00000 0.00000 0.00009 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.00024 0.00000 0.00000 -0.00005 + 64 19G+1 0.00000 0.00000 -0.00047 0.00000 0.00000 + 65 19G-1 -0.00037 0.00000 0.00000 -0.00047 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00002 0.00000 0.00000 -0.00003 + 73 20G+1 0.00000 0.00000 -0.00040 0.00000 0.00000 + 74 20G-1 -0.00031 0.00000 0.00000 -0.00040 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.01411 0.00000 0.00000 0.01710 + 82 2S 0.00000 -0.02285 0.00000 0.00000 -0.02783 + 83 3S 0.00000 -0.02652 0.00000 0.00000 -0.03195 + 84 4S 0.00000 -0.03531 0.00000 0.00000 -0.04701 + 85 5S 0.00000 -0.01215 0.00000 0.00000 -0.04562 + 86 6S 0.00000 -0.01299 0.00000 0.00000 -0.02507 + 87 7PX 0.00000 0.00000 0.02705 0.00000 0.00000 + 88 7PY 0.02131 0.00000 0.00000 0.02705 0.00000 + 89 7PZ 0.00000 -0.01947 0.00000 0.00000 -0.01239 + 90 8PX 0.00000 0.00000 0.05262 0.00000 0.00000 + 91 8PY 0.04145 0.00000 0.00000 0.05262 0.00000 + 92 8PZ 0.00000 -0.03722 0.00000 0.00000 -0.02395 + 93 9PX 0.00000 0.00000 0.06679 0.00000 0.00000 + 94 9PY 0.05262 0.00000 0.00000 0.06679 0.00000 + 95 9PZ 0.00000 -0.02395 0.00000 0.00000 -0.00031 + 96 10PX 0.00000 0.00000 0.03823 0.00000 0.00000 + 97 10PY 0.03011 0.00000 0.00000 0.03823 0.00000 + 98 10PZ 0.00000 -0.02712 0.00000 0.00000 -0.02649 + 99 11PX 0.00000 0.00000 0.00207 0.00000 0.00000 + 100 11PY 0.00163 0.00000 0.00000 0.00207 0.00000 + 101 11PZ 0.00000 -0.00259 0.00000 0.00000 -0.00468 + 102 12D 0 0.00000 -0.00113 0.00000 0.00000 -0.00127 + 103 12D+1 0.00000 0.00000 0.00155 0.00000 0.00000 + 104 12D-1 0.00122 0.00000 0.00000 0.00155 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00310 0.00000 0.00000 -0.00388 + 108 13D+1 0.00000 0.00000 0.00557 0.00000 0.00000 + 109 13D-1 0.00439 0.00000 0.00000 0.00557 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00154 0.00000 0.00000 -0.00311 + 113 14D+1 0.00000 0.00000 0.00480 0.00000 0.00000 + 114 14D-1 0.00378 0.00000 0.00000 0.00480 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00534 0.00000 0.00000 -0.00701 + 118 15D+1 0.00000 0.00000 -0.00323 0.00000 0.00000 + 119 15D-1 -0.00255 0.00000 0.00000 -0.00323 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00080 0.00000 0.00000 -0.00061 + 123 16F+1 0.00000 0.00000 0.00091 0.00000 0.00000 + 124 16F-1 0.00071 0.00000 0.00000 0.00091 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00026 0.00000 0.00000 0.00066 + 130 17F+1 0.00000 0.00000 0.00170 0.00000 0.00000 + 131 17F-1 0.00134 0.00000 0.00000 0.00170 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00067 0.00000 0.00000 0.00107 + 137 18F+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 138 18F-1 0.00007 0.00000 0.00000 0.00009 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.00051 0.00000 0.00000 -0.00061 + 144 19G+1 0.00000 0.00000 0.00047 0.00000 0.00000 + 145 19G-1 0.00037 0.00000 0.00000 0.00047 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00013 0.00000 0.00000 0.00018 + 153 20G+1 0.00000 0.00000 0.00040 0.00000 0.00000 + 154 20G-1 0.00031 0.00000 0.00000 0.00040 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00363 0.00000 0.00000 -0.00086 + 162 2S 0.00000 0.01109 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.01852 0.00000 0.00000 0.01589 + 164 4S 0.00000 -0.00496 0.00000 0.00000 -0.00257 + 165 5S 0.00000 -0.00093 0.00000 0.00000 -0.00204 + 166 6PX 0.00000 0.00000 0.00048 0.00000 0.00000 + 167 6PY 0.00038 0.00000 0.00000 0.00048 0.00000 + 168 6PZ 0.00000 0.00025 0.00000 0.00000 -0.00012 + 169 7PX 0.00000 0.00000 0.00203 0.00000 0.00000 + 170 7PY 0.00160 0.00000 0.00000 0.00203 0.00000 + 171 7PZ 0.00000 0.00140 0.00000 0.00000 0.00056 + 172 8PX 0.00000 0.00000 0.00378 0.00000 0.00000 + 173 8PY 0.00298 0.00000 0.00000 0.00378 0.00000 + 174 8PZ 0.00000 0.00291 0.00000 0.00000 0.00482 + 175 9PX 0.00000 0.00000 -0.00367 0.00000 0.00000 + 176 9PY -0.00289 0.00000 0.00000 -0.00367 0.00000 + 177 9PZ 0.00000 -0.00439 0.00000 0.00000 -0.00440 + 178 10D 0 0.00000 0.00014 0.00000 0.00000 0.00004 + 179 10D+1 0.00000 0.00000 0.00025 0.00000 0.00000 + 180 10D-1 0.00019 0.00000 0.00000 0.00025 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00007 0.00000 0.00000 -0.00014 + 184 11D+1 0.00000 0.00000 0.00096 0.00000 0.00000 + 185 11D-1 0.00075 0.00000 0.00000 0.00096 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 -0.00027 0.00000 0.00000 -0.00026 + 189 12D+1 0.00000 0.00000 -0.00021 0.00000 0.00000 + 190 12D-1 -0.00016 0.00000 0.00000 -0.00021 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00007 0.00000 0.00000 0.00001 + 194 13F+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 195 13F-1 0.00014 0.00000 0.00000 0.00018 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00043 0.00000 0.00000 -0.00062 + 201 14F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 202 14F-1 0.00006 0.00000 0.00000 0.00007 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.01354 0.00000 0.00000 0.01984 + 208 2S 0.00000 0.03570 0.00000 0.00000 0.05136 + 209 3S 0.00000 0.02412 0.00000 0.00000 0.02761 + 210 4S 0.00000 -0.01270 0.00000 0.00000 -0.01876 + 211 5S 0.00000 0.00093 0.00000 0.00000 0.00185 + 212 6PX 0.00000 0.00000 0.00048 0.00000 0.00000 + 213 6PY 0.00038 0.00000 0.00000 0.00048 0.00000 + 214 6PZ 0.00000 -0.00113 0.00000 0.00000 -0.00170 + 215 7PX 0.00000 0.00000 0.00203 0.00000 0.00000 + 216 7PY 0.00160 0.00000 0.00000 0.00203 0.00000 + 217 7PZ 0.00000 -0.00330 0.00000 0.00000 -0.00453 + 218 8PX 0.00000 0.00000 0.00378 0.00000 0.00000 + 219 8PY 0.00298 0.00000 0.00000 0.00378 0.00000 + 220 8PZ 0.00000 0.00117 0.00000 0.00000 0.00368 + 221 9PX 0.00000 0.00000 -0.00367 0.00000 0.00000 + 222 9PY -0.00289 0.00000 0.00000 -0.00367 0.00000 + 223 9PZ 0.00000 0.00461 0.00000 0.00000 0.00485 + 224 10D 0 0.00000 0.00036 0.00000 0.00000 0.00051 + 225 10D+1 0.00000 0.00000 -0.00025 0.00000 0.00000 + 226 10D-1 -0.00019 0.00000 0.00000 -0.00025 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00050 0.00000 0.00000 0.00077 + 230 11D+1 0.00000 0.00000 -0.00096 0.00000 0.00000 + 231 11D-1 -0.00075 0.00000 0.00000 -0.00096 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.00008 0.00000 0.00000 0.00013 + 235 12D+1 0.00000 0.00000 0.00021 0.00000 0.00000 + 236 12D-1 0.00016 0.00000 0.00000 0.00021 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.00018 0.00000 0.00000 -0.00023 + 240 13F+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 241 13F-1 0.00014 0.00000 0.00000 0.00018 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00003 0.00000 0.00000 -0.00032 + 247 14F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 248 14F-1 0.00006 0.00000 0.00000 0.00007 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.02188 + 17 10PY 0.00000 0.02188 + 18 10PZ 0.00000 0.00000 0.01700 + 19 11PX 0.00118 0.00000 0.00000 0.00006 + 20 11PY 0.00000 0.00118 0.00000 0.00000 0.00006 + 21 11PZ 0.00000 0.00000 0.00020 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.00019 0.00000 0.00000 + 23 12D+1 -0.00089 0.00000 0.00000 -0.00005 0.00000 + 24 12D-1 0.00000 -0.00089 0.00000 0.00000 -0.00005 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.00025 0.00000 0.00000 + 28 13D+1 -0.00319 0.00000 0.00000 -0.00017 0.00000 + 29 13D-1 0.00000 -0.00319 0.00000 0.00000 -0.00017 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00224 0.00000 0.00000 + 33 14D+1 -0.00275 0.00000 0.00000 -0.00015 0.00000 + 34 14D-1 0.00000 -0.00275 0.00000 0.00000 -0.00015 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.00135 0.00000 0.00000 + 38 15D+1 0.00185 0.00000 0.00000 0.00010 0.00000 + 39 15D-1 0.00000 0.00185 0.00000 0.00000 0.00010 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00054 0.00000 0.00000 + 43 16F+1 0.00052 0.00000 0.00000 0.00003 0.00000 + 44 16F-1 0.00000 0.00052 0.00000 0.00000 0.00003 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00065 0.00000 0.00000 + 50 17F+1 0.00098 0.00000 0.00000 0.00005 0.00000 + 51 17F-1 0.00000 0.00098 0.00000 0.00000 0.00005 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00139 0.00000 0.00000 + 57 18F+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.00019 0.00000 0.00000 + 64 19G+1 -0.00027 0.00000 0.00000 -0.00001 0.00000 + 65 19G-1 0.00000 -0.00027 0.00000 0.00000 -0.00001 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 73 20G+1 -0.00023 0.00000 0.00000 -0.00001 0.00000 + 74 20G-1 0.00000 -0.00023 0.00000 0.00000 -0.00001 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00182 0.00000 0.00000 + 83 3S 0.00000 0.00000 -0.00433 0.00000 0.00000 + 84 4S 0.00000 0.00000 -0.00049 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.01798 0.00000 0.00000 + 86 6S 0.00000 0.00000 -0.00064 0.00000 0.00000 + 87 7PX 0.01548 0.00000 0.00000 0.00084 0.00000 + 88 7PY 0.00000 0.01548 0.00000 0.00000 0.00084 + 89 7PZ 0.00000 0.00000 -0.01412 0.00000 0.00000 + 90 8PX 0.03011 0.00000 0.00000 0.00163 0.00000 + 91 8PY 0.00000 0.03011 0.00000 0.00000 0.00163 + 92 8PZ 0.00000 0.00000 -0.02712 0.00000 0.00000 + 93 9PX 0.03823 0.00000 0.00000 0.00207 0.00000 + 94 9PY 0.00000 0.03823 0.00000 0.00000 0.00207 + 95 9PZ 0.00000 0.00000 -0.02649 0.00000 0.00000 + 96 10PX 0.02188 0.00000 0.00000 0.00118 0.00000 + 97 10PY 0.00000 0.02188 0.00000 0.00000 0.00118 + 98 10PZ 0.00000 0.00000 -0.01688 0.00000 0.00000 + 99 11PX 0.00118 0.00000 0.00000 0.00006 0.00000 + 100 11PY 0.00000 0.00118 0.00000 0.00000 0.00006 + 101 11PZ 0.00000 0.00000 -0.00037 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.00023 0.00000 0.00000 + 103 12D+1 0.00089 0.00000 0.00000 0.00005 0.00000 + 104 12D-1 0.00000 0.00089 0.00000 0.00000 0.00005 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.00039 0.00000 0.00000 + 108 13D+1 0.00319 0.00000 0.00000 0.00017 0.00000 + 109 13D-1 0.00000 0.00319 0.00000 0.00000 0.00017 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00200 0.00000 0.00000 + 113 14D+1 0.00275 0.00000 0.00000 0.00015 0.00000 + 114 14D-1 0.00000 0.00275 0.00000 0.00000 0.00015 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.00154 0.00000 0.00000 + 118 15D+1 -0.00185 0.00000 0.00000 -0.00010 0.00000 + 119 15D-1 0.00000 -0.00185 0.00000 0.00000 -0.00010 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.00053 0.00000 0.00000 + 123 16F+1 0.00052 0.00000 0.00000 0.00003 0.00000 + 124 16F-1 0.00000 0.00052 0.00000 0.00000 0.00003 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.00059 0.00000 0.00000 + 130 17F+1 0.00098 0.00000 0.00000 0.00005 0.00000 + 131 17F-1 0.00000 0.00098 0.00000 0.00000 0.00005 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 -0.00125 0.00000 0.00000 + 137 18F+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.00020 0.00000 0.00000 + 144 19G+1 0.00027 0.00000 0.00000 0.00001 0.00000 + 145 19G-1 0.00000 0.00027 0.00000 0.00000 0.00001 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 153 20G+1 0.00023 0.00000 0.00000 0.00001 0.00000 + 154 20G-1 0.00000 0.00023 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00579 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.01569 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.01337 0.00000 0.00000 + 164 4S 0.00000 0.00000 -0.00668 0.00000 0.00000 + 165 5S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 166 6PX 0.00027 0.00000 0.00000 0.00001 0.00000 + 167 6PY 0.00000 0.00027 0.00000 0.00000 0.00001 + 168 6PZ 0.00000 0.00000 0.00049 0.00000 0.00000 + 169 7PX 0.00116 0.00000 0.00000 0.00006 0.00000 + 170 7PY 0.00000 0.00116 0.00000 0.00000 0.00006 + 171 7PZ 0.00000 0.00000 0.00156 0.00000 0.00000 + 172 8PX 0.00217 0.00000 0.00000 0.00012 0.00000 + 173 8PY 0.00000 0.00217 0.00000 0.00000 0.00012 + 174 8PZ 0.00000 0.00000 0.00038 0.00000 0.00000 + 175 9PX -0.00210 0.00000 0.00000 -0.00011 0.00000 + 176 9PY 0.00000 -0.00210 0.00000 0.00000 -0.00011 + 177 9PZ 0.00000 0.00000 -0.00287 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00017 0.00000 0.00000 + 179 10D+1 0.00014 0.00000 0.00000 0.00001 0.00000 + 180 10D-1 0.00000 0.00014 0.00000 0.00000 0.00001 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00019 0.00000 0.00000 + 184 11D+1 0.00055 0.00000 0.00000 0.00003 0.00000 + 185 11D-1 0.00000 0.00055 0.00000 0.00000 0.00003 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 189 12D+1 -0.00012 0.00000 0.00000 -0.00001 0.00000 + 190 12D-1 0.00000 -0.00012 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 194 13F+1 0.00010 0.00000 0.00000 0.00001 0.00000 + 195 13F-1 0.00000 0.00010 0.00000 0.00000 0.00001 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 -0.00009 0.00000 0.00000 + 201 14F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00623 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.01677 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.01366 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00707 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 212 6PX 0.00027 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 0.00027 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 -0.00052 0.00000 0.00000 + 215 7PX 0.00116 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 0.00116 0.00000 0.00000 0.00006 + 217 7PZ 0.00000 0.00000 -0.00165 0.00000 0.00000 + 218 8PX 0.00217 0.00000 0.00000 0.00012 0.00000 + 219 8PY 0.00000 0.00217 0.00000 0.00000 0.00012 + 220 8PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 + 221 9PX -0.00210 0.00000 0.00000 -0.00011 0.00000 + 222 9PY 0.00000 -0.00210 0.00000 0.00000 -0.00011 + 223 9PZ 0.00000 0.00000 0.00288 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00018 0.00000 0.00000 + 225 10D+1 -0.00014 0.00000 0.00000 -0.00001 0.00000 + 226 10D-1 0.00000 -0.00014 0.00000 0.00000 -0.00001 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00021 0.00000 0.00000 + 230 11D+1 -0.00055 0.00000 0.00000 -0.00003 0.00000 + 231 11D-1 0.00000 -0.00055 0.00000 0.00000 -0.00003 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 235 12D+1 0.00012 0.00000 0.00000 0.00001 0.00000 + 236 12D-1 0.00000 0.00012 0.00000 0.00000 0.00001 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 -0.00008 0.00000 0.00000 + 240 13F+1 0.00010 0.00000 0.00000 0.00001 0.00000 + 241 13F-1 0.00000 0.00010 0.00000 0.00000 0.00001 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00008 0.00000 0.00000 + 247 14F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00041 + 22 12D 0 -0.00010 0.00008 + 23 12D+1 0.00000 0.00000 0.00004 + 24 12D-1 0.00000 0.00000 0.00000 0.00004 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00036 0.00023 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00013 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00013 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00065 0.00040 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00011 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00011 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00049 0.00023 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00001 -0.00001 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -0.00015 0.00002 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.00028 0.00004 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.00003 0.00002 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.00102 -0.00050 0.00000 0.00000 0.00000 + 82 2S 0.00165 0.00080 0.00000 0.00000 0.00000 + 83 3S 0.00180 0.00092 0.00000 0.00000 0.00000 + 84 4S 0.00356 0.00132 0.00000 0.00000 0.00000 + 85 5S 0.00715 -0.00056 0.00000 0.00000 0.00000 + 86 6S 0.00229 -0.00033 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00063 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00063 0.00000 + 89 7PZ -0.00137 0.00061 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.00122 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00122 0.00000 + 92 8PZ -0.00259 0.00113 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.00155 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00155 0.00000 + 95 9PZ -0.00468 0.00127 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.00089 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00089 0.00000 + 98 10PZ -0.00037 0.00023 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 101 11PZ 0.00039 -0.00006 0.00000 0.00000 0.00000 + 102 12D 0 0.00006 0.00004 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00024 0.00010 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00013 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00052 0.00017 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00011 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00011 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00036 0.00006 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00004 0.00002 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00017 0.00005 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00033 0.00009 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00103 -0.00009 0.00000 0.00000 0.00000 + 162 2S 0.00256 -0.00024 0.00000 0.00000 0.00000 + 163 3S 0.00075 -0.00018 0.00000 0.00000 0.00000 + 164 4S -0.00077 -0.00011 0.00000 0.00000 0.00000 + 165 5S 0.00019 -0.00005 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 168 6PZ 0.00009 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 171 7PZ 0.00020 -0.00002 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00009 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00009 0.00000 + 174 8PZ -0.00038 0.00002 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 177 9PZ -0.00006 0.00001 0.00000 0.00000 0.00000 + 178 10D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00004 -0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00001 0.00002 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00004 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00094 0.00031 0.00000 0.00000 0.00000 + 208 2S -0.00231 0.00075 0.00000 0.00000 0.00000 + 209 3S -0.00036 0.00005 0.00000 0.00000 0.00000 + 210 4S 0.00077 -0.00043 0.00000 0.00000 0.00000 + 211 5S -0.00018 0.00002 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 214 6PZ 0.00008 -0.00003 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 217 7PZ 0.00017 -0.00006 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00009 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00009 0.00000 + 220 8PZ -0.00043 0.00014 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 223 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 -0.00002 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00004 0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00003 0.00002 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00005 -0.00002 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00068 + 28 13D+1 0.00000 0.00000 0.00046 + 29 13D-1 0.00000 0.00000 0.00000 0.00046 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00126 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00040 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00040 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00070 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00027 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00014 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.00014 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00018 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00123 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00188 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00208 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00290 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00255 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00135 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00226 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00226 0.00000 + 89 7PZ 0.00000 0.00168 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.00439 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00439 0.00000 + 92 8PZ 0.00000 0.00310 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.00557 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00557 0.00000 + 95 9PZ 0.00000 0.00388 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.00319 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00319 0.00000 + 98 10PZ 0.00000 0.00039 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.00017 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00017 0.00000 + 101 11PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00010 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00013 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00023 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 -0.00046 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00046 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00039 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00040 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00040 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00027 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00027 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00016 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00014 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00014 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00028 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00035 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00087 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00040 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00028 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00019 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00004 0.00000 + 168 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00017 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00017 0.00000 + 171 7PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00032 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00032 0.00000 + 174 8PZ 0.00000 0.00014 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00031 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00031 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00112 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00278 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00044 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00144 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00009 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00004 0.00000 + 214 6PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00017 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00017 0.00000 + 217 7PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00032 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00032 0.00000 + 220 8PZ 0.00000 0.00046 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00031 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00031 0.00000 + 223 9PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00283 + 33 14D+1 0.00000 0.00000 0.00035 + 34 14D-1 0.00000 0.00000 0.00000 0.00035 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00113 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00023 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00023 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00026 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00012 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00055 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00313 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00387 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00340 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00566 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00182 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00265 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00194 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00194 0.00000 + 89 7PZ 0.00000 0.00093 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.00378 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00378 0.00000 + 92 8PZ 0.00000 0.00154 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.00480 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00480 0.00000 + 95 9PZ 0.00000 0.00311 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.00275 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00275 0.00000 + 98 10PZ 0.00000 -0.00200 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.00015 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00015 0.00000 + 101 11PZ 0.00000 -0.00052 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00017 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.00011 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00011 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00039 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 -0.00040 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00040 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00112 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00035 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00035 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00012 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00023 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00023 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00021 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00012 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00034 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00029 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00095 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00141 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00169 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00038 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 168 6PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00015 0.00000 + 171 7PZ 0.00000 0.00015 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00027 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00027 0.00000 + 174 8PZ 0.00000 0.00032 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00026 0.00000 + 177 9PZ 0.00000 -0.00048 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00317 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00808 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00302 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00393 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00016 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 214 6PZ 0.00000 -0.00030 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00015 0.00000 + 217 7PZ 0.00000 -0.00070 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00027 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00027 0.00000 + 220 8PZ 0.00000 0.00087 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00026 0.00000 + 223 9PZ 0.00000 0.00054 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00012 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00013 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00011 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00086 + 38 15D+1 0.00000 0.00000 0.00016 + 39 15D-1 0.00000 0.00000 0.00000 0.00016 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00004 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00010 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00019 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00080 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00088 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00079 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00020 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00685 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00218 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00131 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00131 0.00000 + 89 7PZ 0.00000 0.00284 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00255 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00255 0.00000 + 92 8PZ 0.00000 0.00534 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00323 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00323 0.00000 + 95 9PZ 0.00000 0.00701 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00185 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00185 0.00000 + 98 10PZ 0.00000 0.00154 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00010 0.00000 + 101 11PZ 0.00000 -0.00036 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00027 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00027 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00012 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00023 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00023 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00016 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00016 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00009 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00025 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00046 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00117 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00300 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00153 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00062 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00023 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 168 6PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00010 0.00000 + 171 7PZ 0.00000 -0.00025 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00018 0.00000 + 174 8PZ 0.00000 0.00028 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 177 9PZ 0.00000 0.00021 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00094 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00223 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00035 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00102 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00016 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 214 6PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00010 0.00000 + 217 7PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00018 0.00000 + 220 8PZ 0.00000 0.00059 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 223 9PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00008 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00002 + 43 16F+1 0.00000 0.00000 0.00001 + 44 16F-1 0.00000 0.00000 0.00000 0.00001 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00022 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00037 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.00044 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00055 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00017 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00037 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00037 0.00000 + 89 7PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00071 0.00000 + 92 8PZ 0.00000 -0.00080 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00091 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00091 0.00000 + 95 9PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00052 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00052 0.00000 + 98 10PZ 0.00000 -0.00053 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 101 11PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00009 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00030 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00038 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00012 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 168 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 171 7PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 174 8PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 177 9PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00060 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00045 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00022 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 214 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 217 7PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 220 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 223 9PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00009 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00017 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00130 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00151 0.00000 + 83 3S 0.00000 0.00000 0.00000 -0.00124 0.00000 + 84 4S 0.00000 0.00000 0.00000 -0.00203 0.00000 + 85 5S 0.00000 0.00000 0.00000 -0.00235 0.00000 + 86 6S 0.00000 0.00000 0.00000 -0.00097 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00069 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00134 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 -0.00026 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00170 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00066 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00098 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -0.00016 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00014 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 -0.00021 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00012 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 -0.00025 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00007 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 -0.00020 0.00000 + 162 2S 0.00000 0.00000 0.00000 -0.00046 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00026 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00011 0.00000 + 165 5S 0.00000 0.00000 0.00000 -0.00007 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00018 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00058 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00150 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00070 0.00000 + 210 4S 0.00000 0.00000 0.00000 -0.00050 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00007 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00014 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00011 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00004 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00069 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00134 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00170 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00098 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00014 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00012 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00034 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00125 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.00202 0.00000 0.00000 0.00000 0.00000 + 83 3S -0.00228 0.00000 0.00000 0.00000 0.00000 + 84 4S -0.00361 0.00000 0.00000 0.00000 0.00000 + 85 5S -0.00419 0.00000 0.00000 0.00000 0.00000 + 86 6S -0.00183 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 89 7PZ -0.00034 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00007 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00007 0.00000 0.00000 + 92 8PZ -0.00067 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00009 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00009 0.00000 0.00000 + 95 9PZ 0.00107 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00005 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00005 0.00000 0.00000 + 98 10PZ -0.00125 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00033 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 -0.00009 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00028 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00034 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00046 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00007 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00013 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00032 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.00069 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00061 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00012 0.00000 0.00000 0.00000 0.00000 + 165 5S -0.00014 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 174 8PZ 0.00034 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 177 9PZ -0.00020 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00119 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00305 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00146 0.00000 0.00000 0.00000 0.00000 + 210 4S -0.00106 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00014 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00026 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 220 8PZ 0.00027 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 223 9PZ 0.00024 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00003 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00005 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00001 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00006 0.00000 0.00000 + 84 4S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 85 5S 0.00000 0.00000 -0.00057 0.00000 0.00000 + 86 6S 0.00000 0.00000 -0.00014 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.00019 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 -0.00019 + 89 7PZ 0.00000 0.00000 0.00027 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.00037 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.00037 + 92 8PZ 0.00000 0.00000 0.00051 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -0.00047 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -0.00047 + 95 9PZ 0.00000 0.00000 0.00061 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -0.00027 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -0.00027 + 98 10PZ 0.00000 0.00000 0.00020 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 101 11PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00002 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 162 2S 0.00000 0.00000 -0.00030 0.00000 0.00000 + 163 3S 0.00000 0.00000 -0.00018 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00009 0.00000 0.00000 + 165 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 171 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 174 8PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 177 9PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00003 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 220 8PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 223 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00032 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00024 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00004 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00012 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00025 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00006 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00016 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00016 0.00000 + 89 7PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 92 8PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.00040 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00040 0.00000 + 95 9PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00023 0.00000 + 98 10PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 101 11PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00011 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00005 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00004 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 171 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 174 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 177 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00003 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 220 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 223 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 2 C 1S 0.40620 + 82 2S -0.27732 0.20175 + 83 3S -0.01180 0.03173 0.04551 + 84 4S -0.04553 0.06984 0.07494 0.12828 + 85 5S -0.04220 0.06220 0.06345 0.12079 0.17521 + 86 6S -0.01029 0.01582 0.01683 0.03051 0.04505 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00155 0.00181 0.00218 -0.00328 -0.03124 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00017 0.00100 0.00346 -0.00762 -0.06045 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00806 -0.01475 -0.01631 -0.04248 -0.10577 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ -0.00501 0.00462 0.00311 -0.00128 -0.02105 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00172 0.00262 0.00277 0.00495 0.00723 + 102 12D 0 -0.00089 0.00157 0.00186 0.00305 0.00237 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00239 0.00450 0.00553 0.00925 0.00820 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00797 0.01065 0.01005 0.01810 0.01921 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00378 0.00549 0.00568 0.00931 0.00857 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00010 0.00001 0.00016 0.00002 -0.00091 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00005 -0.00029 -0.00058 -0.00137 -0.00341 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00039 -0.00095 -0.00123 -0.00289 -0.00681 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.00005 0.00023 0.00037 0.00055 0.00039 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00020 -0.00016 -0.00006 -0.00010 -0.00013 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00477 0.00781 0.00850 0.01744 0.02824 + 162 2S -0.01265 0.01990 0.02098 0.04366 0.07179 + 163 3S 0.00168 0.00055 0.00260 0.00994 0.02750 + 164 4S 0.00580 -0.00992 -0.01122 -0.02187 -0.02889 + 165 5S -0.00037 0.00059 0.00065 0.00127 0.00288 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00051 0.00080 0.00085 0.00169 0.00254 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00098 0.00157 0.00166 0.00357 0.00605 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00339 -0.00420 -0.00366 -0.00647 -0.00810 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -0.00021 0.00002 -0.00012 -0.00130 -0.00422 + 178 10D 0 -0.00005 0.00015 0.00021 0.00043 0.00070 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00004 0.00016 0.00034 0.00067 0.00111 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00033 0.00053 0.00058 0.00096 0.00071 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00010 -0.00005 0.00004 0.00010 0.00026 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00033 0.00048 0.00050 0.00085 0.00091 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00144 -0.00236 -0.00279 -0.00351 -0.00721 + 208 2S 0.00337 -0.00575 -0.00701 -0.00834 -0.01618 + 209 3S 0.00202 -0.00314 -0.00389 -0.00184 0.00753 + 210 4S 0.00399 -0.00394 -0.00229 -0.00556 -0.00125 + 211 5S 0.00092 -0.00139 -0.00146 -0.00266 -0.00378 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00007 0.00012 0.00015 0.00016 0.00058 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00005 0.00028 0.00051 0.00044 0.00074 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00093 -0.00113 -0.00092 -0.00218 -0.00652 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ -0.00028 0.00017 -0.00014 0.00087 0.00347 + 224 10D 0 0.00001 -0.00003 -0.00005 -0.00005 -0.00010 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00006 -0.00013 -0.00017 -0.00025 -0.00044 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00031 0.00039 0.00036 0.00057 0.00004 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00005 0.00008 0.00009 0.00012 0.00011 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00006 0.00006 0.00001 0.00012 0.00072 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 6S 0.01415 + 87 7PX 0.00000 0.01096 + 88 7PY 0.00000 0.00000 0.01096 + 89 7PZ -0.00557 0.00000 0.00000 0.01582 + 90 8PX 0.00000 0.02131 0.00000 0.00000 0.04145 + 91 8PY 0.00000 0.00000 0.02131 0.00000 0.00000 + 92 8PZ -0.01067 0.00000 0.00000 0.03015 0.00000 + 93 9PX 0.00000 0.02705 0.00000 0.00000 0.05262 + 94 9PY 0.00000 0.00000 0.02705 0.00000 0.00000 + 95 9PZ -0.02429 0.00000 0.00000 0.03469 0.00000 + 96 10PX 0.00000 0.01548 0.00000 0.00000 0.03011 + 97 10PY 0.00000 0.00000 0.01548 0.00000 0.00000 + 98 10PZ -0.00039 0.00000 0.00000 0.01460 0.00000 + 99 11PX 0.00000 0.00084 0.00000 0.00000 0.00163 + 100 11PY 0.00000 0.00000 0.00084 0.00000 0.00000 + 101 11PZ 0.00239 0.00000 0.00000 -0.00075 0.00000 + 102 12D 0 0.00062 0.00000 0.00000 0.00018 0.00000 + 103 12D+1 0.00000 0.00063 0.00000 0.00000 0.00122 + 104 12D-1 0.00000 0.00000 0.00063 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00216 0.00000 0.00000 0.00009 0.00000 + 108 13D+1 0.00000 0.00226 0.00000 0.00000 0.00439 + 109 13D-1 0.00000 0.00000 0.00226 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00420 0.00000 0.00000 -0.00216 0.00000 + 113 14D+1 0.00000 0.00194 0.00000 0.00000 0.00378 + 114 14D-1 0.00000 0.00000 0.00194 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00284 0.00000 0.00000 0.00057 0.00000 + 118 15D+1 0.00000 -0.00131 0.00000 0.00000 -0.00255 + 119 15D-1 0.00000 0.00000 -0.00131 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00012 0.00000 0.00000 0.00055 0.00000 + 123 16F+1 0.00000 0.00037 0.00000 0.00000 0.00071 + 124 16F-1 0.00000 0.00000 0.00037 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00091 0.00000 0.00000 0.00098 0.00000 + 130 17F+1 0.00000 0.00069 0.00000 0.00000 0.00134 + 131 17F-1 0.00000 0.00000 0.00069 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00176 0.00000 0.00000 0.00197 0.00000 + 137 18F+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 138 18F-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00018 0.00000 0.00000 0.00012 0.00000 + 144 19G+1 0.00000 0.00019 0.00000 0.00000 0.00037 + 145 19G-1 0.00000 0.00000 0.00019 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00006 0.00000 0.00000 -0.00001 0.00000 + 153 20G+1 0.00000 0.00016 0.00000 0.00000 0.00031 + 154 20G-1 0.00000 0.00000 0.00016 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00619 0.00000 0.00000 -0.00702 0.00000 + 162 2S 0.01537 0.00000 0.00000 -0.01849 0.00000 + 163 3S 0.00341 0.00000 0.00000 -0.01256 0.00000 + 164 4S -0.00537 0.00000 0.00000 0.00651 0.00000 + 165 5S 0.00104 0.00000 0.00000 -0.00050 0.00000 + 166 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 167 6PY 0.00000 0.00000 0.00019 0.00000 0.00000 + 168 6PZ 0.00056 0.00000 0.00000 -0.00058 0.00000 + 169 7PX 0.00000 0.00082 0.00000 0.00000 0.00160 + 170 7PY 0.00000 0.00000 0.00082 0.00000 0.00000 + 171 7PZ 0.00120 0.00000 0.00000 -0.00171 0.00000 + 172 8PX 0.00000 0.00153 0.00000 0.00000 0.00298 + 173 8PY 0.00000 0.00000 0.00153 0.00000 0.00000 + 174 8PZ -0.00252 0.00000 0.00000 0.00060 0.00000 + 175 9PX 0.00000 -0.00149 0.00000 0.00000 -0.00289 + 176 9PY 0.00000 0.00000 -0.00149 0.00000 0.00000 + 177 9PZ -0.00017 0.00000 0.00000 0.00239 0.00000 + 178 10D 0 0.00014 0.00000 0.00000 -0.00019 0.00000 + 179 10D+1 0.00000 0.00010 0.00000 0.00000 0.00019 + 180 10D-1 0.00000 0.00000 0.00010 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00027 0.00000 0.00000 -0.00026 0.00000 + 184 11D+1 0.00000 0.00039 0.00000 0.00000 0.00075 + 185 11D-1 0.00000 0.00000 0.00039 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00016 0.00000 0.00000 0.00005 0.00000 + 189 12D+1 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 190 12D-1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00006 0.00000 0.00000 -0.00009 0.00000 + 194 13F+1 0.00000 0.00007 0.00000 0.00000 0.00014 + 195 13F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00029 0.00000 0.00000 -0.00001 0.00000 + 201 14F+1 0.00000 0.00003 0.00000 0.00000 0.00006 + 202 14F-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00537 0.00000 0.00000 -0.00180 0.00000 + 208 2S -0.01330 0.00000 0.00000 -0.00555 0.00000 + 209 3S -0.00312 0.00000 0.00000 -0.00960 0.00000 + 210 4S 0.00366 0.00000 0.00000 0.00242 0.00000 + 211 5S -0.00113 0.00000 0.00000 0.00048 0.00000 + 212 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 213 6PY 0.00000 0.00000 0.00019 0.00000 0.00000 + 214 6PZ 0.00046 0.00000 0.00000 0.00012 0.00000 + 215 7PX 0.00000 0.00082 0.00000 0.00000 0.00160 + 216 7PY 0.00000 0.00000 0.00082 0.00000 0.00000 + 217 7PZ 0.00102 0.00000 0.00000 0.00071 0.00000 + 218 8PX 0.00000 0.00153 0.00000 0.00000 0.00298 + 219 8PY 0.00000 0.00000 0.00153 0.00000 0.00000 + 220 8PZ -0.00223 0.00000 0.00000 0.00155 0.00000 + 221 9PX 0.00000 -0.00149 0.00000 0.00000 -0.00289 + 222 9PY 0.00000 0.00000 -0.00149 0.00000 0.00000 + 223 9PZ -0.00008 0.00000 0.00000 -0.00228 0.00000 + 224 10D 0 -0.00012 0.00000 0.00000 -0.00007 0.00000 + 225 10D+1 0.00000 -0.00010 0.00000 0.00000 -0.00019 + 226 10D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00024 0.00000 0.00000 -0.00003 0.00000 + 230 11D+1 0.00000 -0.00039 0.00000 0.00000 -0.00075 + 231 11D-1 0.00000 0.00000 -0.00039 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00006 0.00000 0.00000 0.00015 0.00000 + 235 12D+1 0.00000 0.00008 0.00000 0.00000 0.00016 + 236 12D-1 0.00000 0.00000 0.00008 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00006 0.00000 0.00000 0.00004 0.00000 + 240 13F+1 0.00000 0.00007 0.00000 0.00000 0.00014 + 241 13F-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00024 0.00000 0.00000 -0.00023 0.00000 + 247 14F+1 0.00000 0.00003 0.00000 0.00000 0.00006 + 248 14F-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 8PY 0.04145 + 92 8PZ 0.00000 0.05752 + 93 9PX 0.00000 0.00000 0.06679 + 94 9PY 0.05262 0.00000 0.00000 0.06679 + 95 9PZ 0.00000 0.06631 0.00000 0.00000 0.08873 + 96 10PX 0.00000 0.00000 0.03823 0.00000 0.00000 + 97 10PY 0.03011 0.00000 0.00000 0.03823 0.00000 + 98 10PZ 0.00000 0.02799 0.00000 0.00000 0.02838 + 99 11PX 0.00000 0.00000 0.00207 0.00000 0.00000 + 100 11PY 0.00163 0.00000 0.00000 0.00207 0.00000 + 101 11PZ 0.00000 -0.00143 0.00000 0.00000 -0.00371 + 102 12D 0 0.00000 0.00031 0.00000 0.00000 -0.00044 + 103 12D+1 0.00000 0.00000 0.00155 0.00000 0.00000 + 104 12D-1 0.00122 0.00000 0.00000 0.00155 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00009 0.00000 0.00000 -0.00241 + 108 13D+1 0.00000 0.00000 0.00557 0.00000 0.00000 + 109 13D-1 0.00439 0.00000 0.00000 0.00557 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00434 0.00000 0.00000 -0.00916 + 113 14D+1 0.00000 0.00000 0.00480 0.00000 0.00000 + 114 14D-1 0.00378 0.00000 0.00000 0.00480 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00103 0.00000 0.00000 -0.00199 + 118 15D+1 0.00000 0.00000 -0.00323 0.00000 0.00000 + 119 15D-1 -0.00255 0.00000 0.00000 -0.00323 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00105 0.00000 0.00000 0.00114 + 123 16F+1 0.00000 0.00000 0.00091 0.00000 0.00000 + 124 16F-1 0.00071 0.00000 0.00000 0.00091 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00187 0.00000 0.00000 0.00269 + 130 17F+1 0.00000 0.00000 0.00170 0.00000 0.00000 + 131 17F-1 0.00134 0.00000 0.00000 0.00170 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00375 0.00000 0.00000 0.00536 + 137 18F+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 138 18F-1 0.00007 0.00000 0.00000 0.00009 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00024 0.00000 0.00000 0.00005 + 144 19G+1 0.00000 0.00000 0.00047 0.00000 0.00000 + 145 19G-1 0.00037 0.00000 0.00000 0.00047 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00002 0.00000 0.00000 0.00003 + 153 20G+1 0.00000 0.00000 0.00040 0.00000 0.00000 + 154 20G-1 0.00031 0.00000 0.00000 0.00040 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.01354 0.00000 0.00000 -0.01984 + 162 2S 0.00000 -0.03570 0.00000 0.00000 -0.05136 + 163 3S 0.00000 -0.02412 0.00000 0.00000 -0.02761 + 164 4S 0.00000 0.01270 0.00000 0.00000 0.01876 + 165 5S 0.00000 -0.00093 0.00000 0.00000 -0.00185 + 166 6PX 0.00000 0.00000 0.00048 0.00000 0.00000 + 167 6PY 0.00038 0.00000 0.00000 0.00048 0.00000 + 168 6PZ 0.00000 -0.00113 0.00000 0.00000 -0.00170 + 169 7PX 0.00000 0.00000 0.00203 0.00000 0.00000 + 170 7PY 0.00160 0.00000 0.00000 0.00203 0.00000 + 171 7PZ 0.00000 -0.00330 0.00000 0.00000 -0.00453 + 172 8PX 0.00000 0.00000 0.00378 0.00000 0.00000 + 173 8PY 0.00298 0.00000 0.00000 0.00378 0.00000 + 174 8PZ 0.00000 0.00117 0.00000 0.00000 0.00368 + 175 9PX 0.00000 0.00000 -0.00367 0.00000 0.00000 + 176 9PY -0.00289 0.00000 0.00000 -0.00367 0.00000 + 177 9PZ 0.00000 0.00461 0.00000 0.00000 0.00485 + 178 10D 0 0.00000 -0.00036 0.00000 0.00000 -0.00051 + 179 10D+1 0.00000 0.00000 0.00025 0.00000 0.00000 + 180 10D-1 0.00019 0.00000 0.00000 0.00025 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00050 0.00000 0.00000 -0.00077 + 184 11D+1 0.00000 0.00000 0.00096 0.00000 0.00000 + 185 11D-1 0.00075 0.00000 0.00000 0.00096 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00008 0.00000 0.00000 -0.00013 + 189 12D+1 0.00000 0.00000 -0.00021 0.00000 0.00000 + 190 12D-1 -0.00016 0.00000 0.00000 -0.00021 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00018 0.00000 0.00000 -0.00023 + 194 13F+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 195 13F-1 0.00014 0.00000 0.00000 0.00018 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00003 0.00000 0.00000 -0.00032 + 201 14F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 202 14F-1 0.00006 0.00000 0.00000 0.00007 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00363 0.00000 0.00000 0.00086 + 208 2S 0.00000 -0.01109 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.01852 0.00000 0.00000 -0.01589 + 210 4S 0.00000 0.00496 0.00000 0.00000 0.00257 + 211 5S 0.00000 0.00093 0.00000 0.00000 0.00204 + 212 6PX 0.00000 0.00000 0.00048 0.00000 0.00000 + 213 6PY 0.00038 0.00000 0.00000 0.00048 0.00000 + 214 6PZ 0.00000 0.00025 0.00000 0.00000 -0.00012 + 215 7PX 0.00000 0.00000 0.00203 0.00000 0.00000 + 216 7PY 0.00160 0.00000 0.00000 0.00203 0.00000 + 217 7PZ 0.00000 0.00140 0.00000 0.00000 0.00056 + 218 8PX 0.00000 0.00000 0.00378 0.00000 0.00000 + 219 8PY 0.00298 0.00000 0.00000 0.00378 0.00000 + 220 8PZ 0.00000 0.00291 0.00000 0.00000 0.00482 + 221 9PX 0.00000 0.00000 -0.00367 0.00000 0.00000 + 222 9PY -0.00289 0.00000 0.00000 -0.00367 0.00000 + 223 9PZ 0.00000 -0.00439 0.00000 0.00000 -0.00440 + 224 10D 0 0.00000 -0.00014 0.00000 0.00000 -0.00004 + 225 10D+1 0.00000 0.00000 -0.00025 0.00000 0.00000 + 226 10D-1 -0.00019 0.00000 0.00000 -0.00025 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00007 0.00000 0.00000 0.00014 + 230 11D+1 0.00000 0.00000 -0.00096 0.00000 0.00000 + 231 11D-1 -0.00075 0.00000 0.00000 -0.00096 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00027 0.00000 0.00000 0.00026 + 235 12D+1 0.00000 0.00000 0.00021 0.00000 0.00000 + 236 12D-1 0.00016 0.00000 0.00000 0.00021 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00007 0.00000 0.00000 0.00001 + 240 13F+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 241 13F-1 0.00014 0.00000 0.00000 0.00018 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00043 0.00000 0.00000 -0.00062 + 247 14F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 248 14F-1 0.00006 0.00000 0.00000 0.00007 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 10PX 0.02188 + 97 10PY 0.00000 0.02188 + 98 10PZ 0.00000 0.00000 0.01700 + 99 11PX 0.00118 0.00000 0.00000 0.00006 + 100 11PY 0.00000 0.00118 0.00000 0.00000 0.00006 + 101 11PZ 0.00000 0.00000 0.00020 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00019 0.00000 0.00000 + 103 12D+1 0.00089 0.00000 0.00000 0.00005 0.00000 + 104 12D-1 0.00000 0.00089 0.00000 0.00000 0.00005 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00025 0.00000 0.00000 + 108 13D+1 0.00319 0.00000 0.00000 0.00017 0.00000 + 109 13D-1 0.00000 0.00319 0.00000 0.00000 0.00017 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.00224 0.00000 0.00000 + 113 14D+1 0.00275 0.00000 0.00000 0.00015 0.00000 + 114 14D-1 0.00000 0.00275 0.00000 0.00000 0.00015 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00135 0.00000 0.00000 + 118 15D+1 -0.00185 0.00000 0.00000 -0.00010 0.00000 + 119 15D-1 0.00000 -0.00185 0.00000 0.00000 -0.00010 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00054 0.00000 0.00000 + 123 16F+1 0.00052 0.00000 0.00000 0.00003 0.00000 + 124 16F-1 0.00000 0.00052 0.00000 0.00000 0.00003 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00065 0.00000 0.00000 + 130 17F+1 0.00098 0.00000 0.00000 0.00005 0.00000 + 131 17F-1 0.00000 0.00098 0.00000 0.00000 0.00005 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00139 0.00000 0.00000 + 137 18F+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00019 0.00000 0.00000 + 144 19G+1 0.00027 0.00000 0.00000 0.00001 0.00000 + 145 19G-1 0.00000 0.00027 0.00000 0.00000 0.00001 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.00005 0.00000 0.00000 + 153 20G+1 0.00023 0.00000 0.00000 0.00001 0.00000 + 154 20G-1 0.00000 0.00023 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00623 0.00000 0.00000 + 162 2S 0.00000 0.00000 -0.01677 0.00000 0.00000 + 163 3S 0.00000 0.00000 -0.01366 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00707 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00003 0.00000 0.00000 + 166 6PX 0.00027 0.00000 0.00000 0.00001 0.00000 + 167 6PY 0.00000 0.00027 0.00000 0.00000 0.00001 + 168 6PZ 0.00000 0.00000 -0.00052 0.00000 0.00000 + 169 7PX 0.00116 0.00000 0.00000 0.00006 0.00000 + 170 7PY 0.00000 0.00116 0.00000 0.00000 0.00006 + 171 7PZ 0.00000 0.00000 -0.00165 0.00000 0.00000 + 172 8PX 0.00217 0.00000 0.00000 0.00012 0.00000 + 173 8PY 0.00000 0.00217 0.00000 0.00000 0.00012 + 174 8PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 + 175 9PX -0.00210 0.00000 0.00000 -0.00011 0.00000 + 176 9PY 0.00000 -0.00210 0.00000 0.00000 -0.00011 + 177 9PZ 0.00000 0.00000 0.00288 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 -0.00018 0.00000 0.00000 + 179 10D+1 0.00014 0.00000 0.00000 0.00001 0.00000 + 180 10D-1 0.00000 0.00014 0.00000 0.00000 0.00001 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 -0.00021 0.00000 0.00000 + 184 11D+1 0.00055 0.00000 0.00000 0.00003 0.00000 + 185 11D-1 0.00000 0.00055 0.00000 0.00000 0.00003 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 189 12D+1 -0.00012 0.00000 0.00000 -0.00001 0.00000 + 190 12D-1 0.00000 -0.00012 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 -0.00008 0.00000 0.00000 + 194 13F+1 0.00010 0.00000 0.00000 0.00001 0.00000 + 195 13F-1 0.00000 0.00010 0.00000 0.00000 0.00001 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00008 0.00000 0.00000 + 201 14F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00579 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.01569 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.01337 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00668 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00011 0.00000 0.00000 + 212 6PX 0.00027 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 0.00027 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 0.00049 0.00000 0.00000 + 215 7PX 0.00116 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 0.00116 0.00000 0.00000 0.00006 + 217 7PZ 0.00000 0.00000 0.00156 0.00000 0.00000 + 218 8PX 0.00217 0.00000 0.00000 0.00012 0.00000 + 219 8PY 0.00000 0.00217 0.00000 0.00000 0.00012 + 220 8PZ 0.00000 0.00000 0.00038 0.00000 0.00000 + 221 9PX -0.00210 0.00000 0.00000 -0.00011 0.00000 + 222 9PY 0.00000 -0.00210 0.00000 0.00000 -0.00011 + 223 9PZ 0.00000 0.00000 -0.00287 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 -0.00017 0.00000 0.00000 + 225 10D+1 -0.00014 0.00000 0.00000 -0.00001 0.00000 + 226 10D-1 0.00000 -0.00014 0.00000 0.00000 -0.00001 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.00019 0.00000 0.00000 + 230 11D+1 -0.00055 0.00000 0.00000 -0.00003 0.00000 + 231 11D-1 0.00000 -0.00055 0.00000 0.00000 -0.00003 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00003 0.00000 0.00000 + 235 12D+1 0.00012 0.00000 0.00000 0.00001 0.00000 + 236 12D-1 0.00000 0.00012 0.00000 0.00000 0.00001 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 240 13F+1 0.00010 0.00000 0.00000 0.00001 0.00000 + 241 13F-1 0.00000 0.00010 0.00000 0.00000 0.00001 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 -0.00009 0.00000 0.00000 + 247 14F+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + 101 11PZ 0.00041 + 102 12D 0 0.00010 0.00008 + 103 12D+1 0.00000 0.00000 0.00004 + 104 12D-1 0.00000 0.00000 0.00000 0.00004 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00036 0.00023 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00013 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00013 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00065 0.00040 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00011 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00011 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00049 0.00023 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00001 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00015 -0.00002 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00028 -0.00004 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00003 0.00002 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00094 0.00031 0.00000 0.00000 0.00000 + 162 2S 0.00231 0.00075 0.00000 0.00000 0.00000 + 163 3S 0.00036 0.00005 0.00000 0.00000 0.00000 + 164 4S -0.00077 -0.00043 0.00000 0.00000 0.00000 + 165 5S 0.00018 0.00002 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 168 6PZ 0.00008 0.00003 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 171 7PZ 0.00017 0.00006 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 174 8PZ -0.00043 -0.00014 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00009 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00009 0.00000 + 177 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00002 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00004 0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00003 0.00002 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00005 0.00002 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00103 -0.00009 0.00000 0.00000 0.00000 + 208 2S -0.00256 -0.00024 0.00000 0.00000 0.00000 + 209 3S -0.00075 -0.00018 0.00000 0.00000 0.00000 + 210 4S 0.00077 -0.00011 0.00000 0.00000 0.00000 + 211 5S -0.00019 -0.00005 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 214 6PZ 0.00009 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 217 7PZ 0.00020 0.00002 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 220 8PZ -0.00038 -0.00002 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00009 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00009 0.00000 + 223 9PZ -0.00006 -0.00001 0.00000 0.00000 0.00000 + 224 10D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00004 -0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00001 0.00002 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00004 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + 106 12D-2 0.00000 + 107 13D 0 0.00000 0.00068 + 108 13D+1 0.00000 0.00000 0.00046 + 109 13D-1 0.00000 0.00000 0.00000 0.00046 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00126 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00040 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00040 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00070 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00027 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00008 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00014 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00014 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00018 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00112 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00278 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00044 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00144 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00009 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 168 6PZ 0.00000 0.00011 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00017 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00017 0.00000 + 171 7PZ 0.00000 0.00022 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00032 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00032 0.00000 + 174 8PZ 0.00000 -0.00046 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 177 9PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00035 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00087 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00040 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00028 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00019 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 214 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00017 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00017 0.00000 + 217 7PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00032 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00032 0.00000 + 220 8PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 112 113 114 115 + 111 13D-2 0.00000 + 112 14D 0 0.00000 0.00283 + 113 14D+1 0.00000 0.00000 0.00035 + 114 14D-1 0.00000 0.00000 0.00000 0.00035 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00113 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00023 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00023 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00026 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00012 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00012 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00055 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00317 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00808 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00302 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00393 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00016 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 168 6PZ 0.00000 0.00030 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00015 0.00000 + 171 7PZ 0.00000 0.00070 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00027 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00027 0.00000 + 174 8PZ 0.00000 -0.00087 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00026 0.00000 + 177 9PZ 0.00000 -0.00054 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00012 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00013 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00011 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00029 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00095 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00141 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00169 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00038 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 214 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00015 0.00000 + 217 7PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00027 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00027 0.00000 + 220 8PZ 0.00000 -0.00032 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00026 0.00000 + 223 9PZ 0.00000 0.00048 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 117 118 119 120 + 116 14D-2 0.00000 + 117 15D 0 0.00000 0.00086 + 118 15D+1 0.00000 0.00000 0.00016 + 119 15D-1 0.00000 0.00000 0.00000 0.00016 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00010 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00019 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00094 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00223 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00035 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00102 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00016 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 168 6PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00010 0.00000 + 171 7PZ 0.00000 0.00015 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 174 8PZ 0.00000 -0.00059 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00018 0.00000 + 177 9PZ 0.00000 0.00016 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00008 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00117 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00300 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00153 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00062 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00023 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 214 6PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00010 0.00000 + 217 7PZ 0.00000 0.00025 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 220 8PZ 0.00000 -0.00028 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00018 0.00000 + 223 9PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 122 123 124 125 + 121 15D-2 0.00000 + 122 16F 0 0.00000 0.00002 + 123 16F+1 0.00000 0.00000 0.00001 + 124 16F-1 0.00000 0.00000 0.00000 0.00001 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00023 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00060 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00045 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00022 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 168 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 171 7PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 174 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 177 9PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00030 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00038 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00012 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 214 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 217 7PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 220 8PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 223 9PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 127 128 129 130 + 126 16F-2 0.00000 + 127 16F+3 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00009 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00017 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 -0.00058 0.00000 + 162 2S 0.00000 0.00000 0.00000 -0.00150 0.00000 + 163 3S 0.00000 0.00000 0.00000 -0.00070 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00050 0.00000 + 165 5S 0.00000 0.00000 0.00000 -0.00007 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00014 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00011 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00020 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00046 0.00000 + 209 3S 0.00000 0.00000 0.00000 -0.00026 0.00000 + 210 4S 0.00000 0.00000 0.00000 -0.00011 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00007 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00010 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00018 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 -0.00009 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 132 133 134 135 + 131 17F-1 0.00004 + 132 17F+2 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00010 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 137 138 139 140 + 136 18F 0 0.00034 + 137 18F+1 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00119 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.00305 0.00000 0.00000 0.00000 0.00000 + 163 3S -0.00146 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00106 0.00000 0.00000 0.00000 0.00000 + 165 5S -0.00014 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00026 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 174 8PZ 0.00027 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 177 9PZ 0.00024 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00005 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00032 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00069 0.00000 0.00000 0.00000 0.00000 + 209 3S -0.00061 0.00000 0.00000 0.00000 0.00000 + 210 4S -0.00012 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00014 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 220 8PZ 0.00034 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 223 9PZ -0.00020 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 142 143 144 145 + 141 18F+3 0.00000 + 142 18F-3 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00003 0.00000 0.00000 + 163 3S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 164 4S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00001 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 174 8PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 177 9PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.00030 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.00018 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00009 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 217 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 220 8PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -0.00003 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 223 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 147 148 149 150 + 146 19G+2 0.00000 + 147 19G-2 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 152 153 154 155 + 151 19G-4 0.00000 + 152 20G 0 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00003 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 174 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 177 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00011 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00005 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00004 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 217 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 220 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 223 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 157 158 159 160 + 156 20G-2 0.00000 + 157 20G+3 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 162 163 164 165 + 161 3 H 1S 0.00512 + 162 2S 0.01319 0.03408 + 163 3S 0.00647 0.01712 0.01174 + 164 4S -0.00545 -0.01412 -0.00717 0.00651 + 165 5S 0.00037 0.00091 0.00017 -0.00021 0.00009 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00045 0.00117 0.00056 -0.00050 0.00003 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00116 0.00301 0.00161 -0.00127 0.00007 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ -0.00107 -0.00263 -0.00041 0.00100 -0.00017 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -0.00116 -0.00310 -0.00237 0.00138 0.00001 + 178 10D 0 0.00013 0.00034 0.00018 -0.00014 0.00001 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00019 0.00050 0.00023 -0.00020 0.00002 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00010 0.00025 0.00004 -0.00015 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00005 0.00013 0.00007 -0.00005 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00011 0.00027 0.00001 -0.00011 0.00002 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00027 0.00117 0.00373 -0.00166 -0.00054 + 208 2S 0.00117 0.00425 0.01032 -0.00473 -0.00134 + 209 3S 0.00373 0.01032 0.01017 -0.00500 -0.00035 + 210 4S -0.00166 -0.00473 -0.00500 0.00353 0.00050 + 211 5S -0.00054 -0.00134 -0.00035 0.00050 -0.00008 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00003 -0.00011 -0.00032 0.00016 0.00005 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00023 -0.00071 -0.00108 0.00054 0.00011 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -0.00093 -0.00231 -0.00071 0.00054 -0.00020 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00105 0.00284 0.00231 -0.00129 -0.00003 + 224 10D 0 0.00002 0.00007 0.00012 -0.00006 -0.00001 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00002 -0.00003 0.00011 -0.00003 -0.00002 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00002 -0.00001 -0.00008 -0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 -0.00004 0.00001 0.00001 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00011 0.00028 0.00011 -0.00006 0.00002 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 167 168 169 170 + 166 6PX 0.00000 + 167 6PY 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00004 + 169 7PX 0.00001 0.00000 0.00000 0.00006 + 170 7PY 0.00000 0.00001 0.00000 0.00000 0.00006 + 171 7PZ 0.00000 0.00000 0.00010 0.00000 0.00000 + 172 8PX 0.00003 0.00000 0.00000 0.00012 0.00000 + 173 8PY 0.00000 0.00003 0.00000 0.00000 0.00012 + 174 8PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 + 175 9PX -0.00003 0.00000 0.00000 -0.00011 0.00000 + 176 9PY 0.00000 -0.00003 0.00000 0.00000 -0.00011 + 177 9PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 184 11D+1 0.00001 0.00000 0.00000 0.00003 0.00000 + 185 11D-1 0.00000 0.00001 0.00000 0.00000 0.00003 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00011 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00032 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00016 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00005 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00001 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 0.00001 0.00000 0.00000 0.00006 + 217 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 218 8PX 0.00003 0.00000 0.00000 0.00012 0.00000 + 219 8PY 0.00000 0.00003 0.00000 0.00000 0.00012 + 220 8PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 + 221 9PX -0.00003 0.00000 0.00000 -0.00011 0.00000 + 222 9PY 0.00000 -0.00003 0.00000 0.00000 -0.00011 + 223 9PZ 0.00000 0.00000 0.00009 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 -0.00001 0.00000 0.00000 -0.00003 0.00000 + 231 11D-1 0.00000 -0.00001 0.00000 0.00000 -0.00003 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 172 173 174 175 + 171 7PZ 0.00027 + 172 8PX 0.00000 0.00021 + 173 8PY 0.00000 0.00000 0.00021 + 174 8PZ -0.00020 0.00000 0.00000 0.00048 + 175 9PX 0.00000 -0.00021 0.00000 0.00000 0.00020 + 176 9PY 0.00000 0.00000 -0.00021 0.00000 0.00000 + 177 9PZ -0.00030 0.00000 0.00000 -0.00001 0.00000 + 178 10D 0 0.00003 0.00000 0.00000 -0.00002 0.00000 + 179 10D+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 180 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00004 0.00000 0.00000 -0.00004 0.00000 + 184 11D+1 0.00000 0.00005 0.00000 0.00000 -0.00005 + 185 11D-1 0.00000 0.00000 0.00005 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00002 0.00000 0.00000 -0.00004 0.00000 + 189 12D+1 0.00000 -0.00001 0.00000 0.00000 0.00001 + 190 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00001 0.00000 0.00000 -0.00001 0.00000 + 194 13F+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 195 13F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00002 0.00000 0.00000 -0.00006 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00023 0.00000 0.00000 0.00093 0.00000 + 208 2S 0.00071 0.00000 0.00000 0.00231 0.00000 + 209 3S 0.00108 0.00000 0.00000 0.00071 0.00000 + 210 4S -0.00054 0.00000 0.00000 -0.00054 0.00000 + 211 5S -0.00011 0.00000 0.00000 0.00020 0.00000 + 212 6PX 0.00000 0.00003 0.00000 0.00000 -0.00003 + 213 6PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 214 6PZ -0.00002 0.00000 0.00000 -0.00008 0.00000 + 215 7PX 0.00000 0.00012 0.00000 0.00000 -0.00011 + 216 7PY 0.00000 0.00000 0.00012 0.00000 0.00000 + 217 7PZ -0.00009 0.00000 0.00000 -0.00018 0.00000 + 218 8PX 0.00000 0.00021 0.00000 0.00000 -0.00021 + 219 8PY 0.00000 0.00000 0.00021 0.00000 0.00000 + 220 8PZ -0.00018 0.00000 0.00000 0.00035 0.00000 + 221 9PX 0.00000 -0.00021 0.00000 0.00000 0.00020 + 222 9PY 0.00000 0.00000 -0.00021 0.00000 0.00000 + 223 9PZ 0.00028 0.00000 0.00000 0.00005 0.00000 + 224 10D 0 0.00001 0.00000 0.00000 0.00002 0.00000 + 225 10D+1 0.00000 -0.00001 0.00000 0.00000 0.00001 + 226 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 230 11D+1 0.00000 -0.00005 0.00000 0.00000 0.00005 + 231 11D-1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 236 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 240 13F+1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 241 13F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00002 0.00000 0.00000 -0.00003 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 177 178 179 180 + 176 9PY 0.00020 + 177 9PZ 0.00000 0.00050 + 178 10D 0 0.00000 -0.00003 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00004 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.00005 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00105 0.00002 0.00000 0.00000 + 208 2S 0.00000 -0.00284 0.00007 0.00000 0.00000 + 209 3S 0.00000 -0.00231 0.00012 0.00000 0.00000 + 210 4S 0.00000 0.00129 -0.00006 0.00000 0.00000 + 211 5S 0.00000 0.00003 -0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 216 7PY -0.00011 0.00000 0.00000 0.00000 0.00001 + 217 7PZ 0.00000 0.00028 -0.00001 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 219 8PY -0.00021 0.00000 0.00000 0.00000 0.00001 + 220 8PZ 0.00000 0.00005 -0.00002 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 222 9PY 0.00020 0.00000 0.00000 0.00000 -0.00001 + 223 9PZ 0.00000 -0.00050 0.00003 0.00000 0.00000 + 224 10D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00005 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 182 183 184 185 + 181 10D+2 0.00000 + 182 10D-2 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00001 + 184 11D+1 0.00000 0.00000 0.00000 0.00001 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00011 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 220 8PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 223 9PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 187 188 189 190 + 186 11D+2 0.00000 + 187 11D-2 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00001 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00002 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00008 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 192 193 194 195 + 191 12D+2 0.00000 + 192 12D-2 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00004 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 220 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 223 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 197 198 199 200 + 196 13F+2 0.00000 + 197 13F-2 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 + 208 2S 0.00000 0.00000 0.00000 0.00000 -0.00028 + 209 3S 0.00000 0.00000 0.00000 0.00000 -0.00011 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00006 + 211 5S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 202 203 204 205 + 201 14F+1 0.00000 + 202 14F-1 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 207 208 209 210 + 206 14F-3 0.00000 + 207 4 H 1S 0.00000 0.00512 + 208 2S 0.00000 0.01319 0.03408 + 209 3S 0.00000 0.00647 0.01712 0.01174 + 210 4S 0.00000 -0.00545 -0.01412 -0.00717 0.00651 + 211 5S 0.00000 0.00037 0.00091 0.00017 -0.00021 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 -0.00045 -0.00117 -0.00056 0.00050 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 -0.00116 -0.00301 -0.00161 0.00127 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00107 0.00263 0.00041 -0.00100 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00116 0.00310 0.00237 -0.00138 + 224 10D 0 0.00000 0.00013 0.00034 0.00018 -0.00014 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00019 0.00050 0.00023 -0.00020 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00010 0.00025 0.00004 -0.00015 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.00005 -0.00013 -0.00007 0.00005 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00011 -0.00027 -0.00001 0.00011 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 212 213 214 215 + 211 5S 0.00009 + 212 6PX 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 + 214 6PZ -0.00003 0.00000 0.00000 0.00004 + 215 7PX 0.00000 0.00001 0.00000 0.00000 0.00006 + 216 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 217 7PZ -0.00007 0.00000 0.00000 0.00010 0.00000 + 218 8PX 0.00000 0.00003 0.00000 0.00000 0.00012 + 219 8PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 220 8PZ 0.00017 0.00000 0.00000 -0.00010 0.00000 + 221 9PX 0.00000 -0.00003 0.00000 0.00000 -0.00011 + 222 9PY 0.00000 0.00000 -0.00003 0.00000 0.00000 + 223 9PZ -0.00001 0.00000 0.00000 -0.00010 0.00000 + 224 10D 0 0.00001 0.00000 0.00000 -0.00001 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00002 0.00000 0.00000 -0.00002 0.00000 + 230 11D+1 0.00000 -0.00001 0.00000 0.00000 -0.00003 + 231 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00002 0.00000 0.00000 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 217 218 219 220 + 216 7PY 0.00006 + 217 7PZ 0.00000 0.00027 + 218 8PX 0.00000 0.00000 0.00021 + 219 8PY 0.00012 0.00000 0.00000 0.00021 + 220 8PZ 0.00000 -0.00020 0.00000 0.00000 0.00048 + 221 9PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 222 9PY -0.00011 0.00000 0.00000 -0.00021 0.00000 + 223 9PZ 0.00000 -0.00030 0.00000 0.00000 -0.00001 + 224 10D 0 0.00000 -0.00003 0.00000 0.00000 0.00002 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00004 0.00000 0.00000 0.00004 + 230 11D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 231 11D-1 -0.00003 0.00000 0.00000 -0.00005 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.00002 0.00000 0.00000 0.00004 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00001 0.00000 0.00000 -0.00001 + 240 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 241 13F-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 0.00000 -0.00006 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 222 223 224 225 + 221 9PX 0.00020 + 222 9PY 0.00000 0.00020 + 223 9PZ 0.00000 0.00000 0.00050 + 224 10D 0 0.00000 0.00000 0.00003 0.00000 + 225 10D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 230 11D+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 235 12D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 240 13F+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 227 228 229 230 + 226 10D-1 0.00000 + 227 10D+2 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00001 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 232 233 234 235 + 231 11D-1 0.00001 + 232 11D+2 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 237 238 239 240 + 236 12D-1 0.00000 + 237 12D+2 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 242 243 244 245 + 241 13F-1 0.00000 + 242 13F+2 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 247 248 249 250 + 246 14F 0 0.00001 + 247 14F+1 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 252 + 251 14F+3 0.00000 + 252 14F-3 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 0.81241 + 2 2S 0.46239 0.40350 + 3 3S -0.00792 -0.04061 0.09101 + 4 4S -0.01636 -0.05310 0.12820 0.25656 + 5 5S -0.00761 -0.02490 0.07042 0.20444 0.35043 + 6 6S -0.00090 -0.00312 0.01014 0.03280 0.07561 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00022 -0.00082 0.00133 + 82 2S 0.00000 0.00001 -0.00099 -0.00387 0.00428 + 83 3S -0.00022 -0.00099 0.00568 0.01553 -0.01271 + 84 4S -0.00082 -0.00387 0.01553 0.03554 -0.03667 + 85 5S 0.00133 0.00428 -0.01271 -0.03667 -0.12684 + 86 6S 0.00040 0.00147 -0.00495 -0.01740 -0.05680 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 -0.00008 0.00184 0.00342 0.00060 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ -0.00083 -0.00354 0.01415 0.02092 0.00379 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ -0.00344 -0.01208 0.03289 0.05457 0.03465 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00002 -0.00057 0.00365 0.00058 -0.02065 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00005 0.00019 -0.00061 -0.00208 -0.00604 + 102 12D 0 0.00000 -0.00003 0.00019 0.00017 -0.00001 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00023 -0.00075 0.00153 0.00135 -0.00031 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00078 -0.00199 0.00343 0.00493 -0.00066 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00007 -0.00016 0.00037 0.00012 -0.00336 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00001 -0.00005 0.00011 0.00004 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00043 -0.00095 0.00095 0.00065 0.00011 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00023 -0.00077 0.00151 0.00170 0.00056 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00001 0.00000 0.00002 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00012 -0.00015 0.00003 0.00002 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00045 + 162 2S 0.00000 0.00000 -0.00001 -0.00028 -0.00289 + 163 3S 0.00001 0.00003 -0.00020 -0.00030 0.00320 + 164 4S 0.00012 0.00028 -0.00052 -0.00249 -0.00100 + 165 5S 0.00003 0.00012 -0.00039 -0.00137 -0.00351 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00003 -0.00012 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ -0.00001 -0.00003 0.00011 0.00070 0.00323 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00002 0.00003 0.00008 -0.00077 -0.00402 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00003 -0.00005 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00002 -0.00006 0.00017 0.00039 0.00002 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 -0.00004 -0.00011 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00004 0.00108 0.00496 0.00802 + 208 2S -0.00047 -0.00201 0.00897 0.03082 0.05140 + 209 3S 0.00020 -0.00015 0.00198 0.01143 0.03534 + 210 4S 0.00063 0.00241 -0.00799 -0.02598 -0.04690 + 211 5S -0.00002 -0.00007 0.00024 0.00089 0.00353 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 -0.00002 0.00021 0.00041 0.00025 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00011 -0.00042 0.00117 0.00231 0.00181 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00082 0.00217 -0.00420 -0.00779 -0.00591 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ -0.00003 0.00000 -0.00009 -0.00139 -0.00455 + 224 10D 0 0.00000 -0.00001 0.00005 0.00005 0.00001 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00001 -0.00009 0.00028 0.00030 0.00011 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00007 -0.00023 0.00051 0.00076 0.00024 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00001 0.00001 0.00001 0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00011 -0.00030 0.00038 0.00028 0.00005 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.02830 + 7 7PX 0.00000 0.02191 + 8 7PY 0.00000 0.00000 0.02191 + 9 7PZ 0.00000 0.00000 0.00000 0.03163 + 10 8PX 0.00000 0.02784 0.00000 0.00000 0.08290 + 11 8PY 0.00000 0.00000 0.02784 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.03940 0.00000 + 13 9PX 0.00000 0.01487 0.00000 0.00000 0.07637 + 14 9PY 0.00000 0.00000 0.01487 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.01907 0.00000 + 16 10PX 0.00000 0.00272 0.00000 0.00000 0.01869 + 17 10PY 0.00000 0.00000 0.00272 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00256 0.00000 + 19 11PX 0.00000 0.00004 0.00000 0.00000 0.00030 + 20 11PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00040 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00147 0.00000 0.00000 -0.00008 0.00000 + 83 3S -0.00495 0.00000 0.00000 0.00184 0.00000 + 84 4S -0.01740 0.00000 0.00000 0.00342 0.00000 + 85 5S -0.05680 0.00000 0.00000 0.00060 0.00000 + 86 6S -0.02412 0.00000 0.00000 0.00016 0.00000 + 87 7PX 0.00000 0.00004 0.00000 0.00000 0.00119 + 88 7PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 89 7PZ 0.00016 0.00000 0.00000 0.00038 0.00000 + 90 8PX 0.00000 0.00119 0.00000 0.00000 0.01028 + 91 8PY 0.00000 0.00000 0.00119 0.00000 0.00000 + 92 8PZ 0.00118 0.00000 0.00000 0.00575 0.00000 + 93 9PX 0.00000 0.00394 0.00000 0.00000 0.02556 + 94 9PY 0.00000 0.00000 0.00394 0.00000 0.00000 + 95 9PZ 0.00686 0.00000 0.00000 0.00299 0.00000 + 96 10PX 0.00000 0.00165 0.00000 0.00000 0.01180 + 97 10PY 0.00000 0.00000 0.00165 0.00000 0.00000 + 98 10PZ 0.00040 0.00000 0.00000 -0.00001 0.00000 + 99 11PX 0.00000 0.00003 0.00000 0.00000 0.00025 + 100 11PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 101 11PZ -0.00189 0.00000 0.00000 -0.00004 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00009 0.00000 + 103 12D+1 0.00000 0.00002 0.00000 0.00000 0.00021 + 104 12D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00002 0.00000 0.00000 0.00073 0.00000 + 108 13D+1 0.00000 0.00052 0.00000 0.00000 0.00275 + 109 13D-1 0.00000 0.00000 0.00052 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00017 0.00000 0.00000 0.00002 0.00000 + 113 14D+1 0.00000 0.00057 0.00000 0.00000 0.00319 + 114 14D-1 0.00000 0.00000 0.00057 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00040 0.00000 0.00000 -0.00022 0.00000 + 118 15D+1 0.00000 -0.00014 0.00000 0.00000 -0.00096 + 119 15D-1 0.00000 0.00000 -0.00014 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00013 0.00000 + 123 16F+1 0.00000 0.00004 0.00000 0.00000 0.00022 + 124 16F-1 0.00000 0.00000 0.00004 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 130 17F+1 0.00000 0.00034 0.00000 0.00000 0.00128 + 131 17F-1 0.00000 0.00000 0.00034 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00002 0.00000 0.00000 -0.00005 0.00000 + 137 18F+1 0.00000 0.00001 0.00000 0.00000 0.00006 + 138 18F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00011 0.00000 + 144 19G+1 0.00000 0.00007 0.00000 0.00000 0.00019 + 145 19G-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00010 0.00000 0.00000 0.00029 + 154 20G-1 0.00000 0.00000 0.00010 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00055 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.00370 0.00000 0.00000 0.00000 0.00000 + 163 3S -0.00186 0.00000 0.00000 -0.00014 0.00000 + 164 4S 0.00390 0.00000 0.00000 0.00010 0.00000 + 165 5S -0.00162 0.00000 0.00000 0.00001 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00001 0.00000 0.00000 0.00009 + 173 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 174 8PZ 0.00071 0.00000 0.00000 -0.00006 0.00000 + 175 9PX 0.00000 -0.00005 0.00000 0.00000 -0.00037 + 176 9PY 0.00000 0.00000 -0.00005 0.00000 0.00000 + 177 9PZ 0.00007 0.00000 0.00000 0.00015 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00001 0.00000 0.00000 0.00002 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00113 0.00000 0.00000 0.00019 0.00000 + 208 2S 0.00748 0.00000 0.00000 0.00373 0.00000 + 209 3S 0.00339 0.00000 0.00000 0.00245 0.00000 + 210 4S -0.00858 0.00000 0.00000 -0.00042 0.00000 + 211 5S 0.00184 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00001 0.00000 0.00000 0.00008 0.00000 + 215 7PX 0.00000 0.00009 0.00000 0.00000 0.00061 + 216 7PY 0.00000 0.00000 0.00009 0.00000 0.00000 + 217 7PZ 0.00010 0.00000 0.00000 0.00073 0.00000 + 218 8PX 0.00000 0.00030 0.00000 0.00000 0.00183 + 219 8PY 0.00000 0.00000 0.00030 0.00000 0.00000 + 220 8PZ -0.00063 0.00000 0.00000 -0.00013 0.00000 + 221 9PX 0.00000 -0.00015 0.00000 0.00000 -0.00111 + 222 9PY 0.00000 0.00000 -0.00015 0.00000 0.00000 + 223 9PZ -0.00011 0.00000 0.00000 0.00008 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 225 10D+1 0.00000 0.00001 0.00000 0.00000 0.00005 + 226 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00012 0.00000 + 230 11D+1 0.00000 0.00014 0.00000 0.00000 0.00062 + 231 11D-1 0.00000 0.00000 0.00014 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 -0.00002 0.00000 0.00000 -0.00013 + 236 12D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 240 13F+1 0.00000 0.00002 0.00000 0.00000 0.00006 + 241 13F-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00002 0.00000 0.00000 0.00006 + 248 14F-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.08290 + 12 8PZ 0.00000 0.11505 + 13 9PX 0.00000 0.00000 0.13358 + 14 9PY 0.07637 0.00000 0.00000 0.13358 + 15 9PZ 0.00000 0.09625 0.00000 0.00000 0.17747 + 16 10PX 0.00000 0.00000 0.05483 0.00000 0.00000 + 17 10PY 0.01869 0.00000 0.00000 0.05483 0.00000 + 18 10PZ 0.00000 0.01738 0.00000 0.00000 0.04071 + 19 11PX 0.00000 0.00000 0.00116 0.00000 0.00000 + 20 11PY 0.00030 0.00000 0.00000 0.00116 0.00000 + 21 11PZ 0.00000 -0.00026 0.00000 0.00000 -0.00208 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00083 0.00000 0.00000 -0.00344 + 82 2S 0.00000 -0.00354 0.00000 0.00000 -0.01208 + 83 3S 0.00000 0.01415 0.00000 0.00000 0.03289 + 84 4S 0.00000 0.02092 0.00000 0.00000 0.05457 + 85 5S 0.00000 0.00379 0.00000 0.00000 0.03465 + 86 6S 0.00000 0.00118 0.00000 0.00000 0.00686 + 87 7PX 0.00000 0.00000 0.00394 0.00000 0.00000 + 88 7PY 0.00119 0.00000 0.00000 0.00394 0.00000 + 89 7PZ 0.00000 0.00575 0.00000 0.00000 0.00299 + 90 8PX 0.00000 0.00000 0.02556 0.00000 0.00000 + 91 8PY 0.01028 0.00000 0.00000 0.02556 0.00000 + 92 8PZ 0.00000 0.02931 0.00000 0.00000 0.01383 + 93 9PX 0.00000 0.00000 0.06362 0.00000 0.00000 + 94 9PY 0.02556 0.00000 0.00000 0.06362 0.00000 + 95 9PZ 0.00000 0.01383 0.00000 0.00000 0.00014 + 96 10PX 0.00000 0.00000 0.03737 0.00000 0.00000 + 97 10PY 0.01180 0.00000 0.00000 0.03737 0.00000 + 98 10PZ 0.00000 -0.00085 0.00000 0.00000 -0.00604 + 99 11PX 0.00000 0.00000 0.00100 0.00000 0.00000 + 100 11PY 0.00025 0.00000 0.00000 0.00100 0.00000 + 101 11PZ 0.00000 -0.00027 0.00000 0.00000 -0.00158 + 102 12D 0 0.00000 0.00042 0.00000 0.00000 0.00007 + 103 12D+1 0.00000 0.00000 0.00028 0.00000 0.00000 + 104 12D-1 0.00021 0.00000 0.00000 0.00028 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00191 0.00000 0.00000 0.00008 + 108 13D+1 0.00000 0.00000 0.00368 0.00000 0.00000 + 109 13D-1 0.00275 0.00000 0.00000 0.00368 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00013 0.00000 0.00000 -0.00153 + 113 14D+1 0.00000 0.00000 0.00593 0.00000 0.00000 + 114 14D-1 0.00319 0.00000 0.00000 0.00593 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00149 0.00000 0.00000 -0.00484 + 118 15D+1 0.00000 0.00000 -0.00281 0.00000 0.00000 + 119 15D-1 -0.00096 0.00000 0.00000 -0.00281 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00023 0.00000 0.00000 -0.00002 + 123 16F+1 0.00000 0.00000 0.00014 0.00000 0.00000 + 124 16F-1 0.00022 0.00000 0.00000 0.00014 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00001 0.00000 0.00000 0.00020 + 130 17F+1 0.00000 0.00000 0.00109 0.00000 0.00000 + 131 17F-1 0.00128 0.00000 0.00000 0.00109 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00031 0.00000 0.00000 0.00076 + 137 18F+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 138 18F-1 0.00006 0.00000 0.00000 0.00009 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00005 0.00000 0.00000 -0.00004 + 144 19G+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 145 19G-1 0.00019 0.00000 0.00000 0.00006 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00004 0.00000 0.00000 0.00005 + 153 20G+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 154 20G-1 0.00029 0.00000 0.00000 0.00016 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 162 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00152 0.00000 0.00000 -0.00570 + 164 4S 0.00000 0.00080 0.00000 0.00000 0.00126 + 165 5S 0.00000 0.00005 0.00000 0.00000 0.00036 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 169 7PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 171 7PZ 0.00000 -0.00002 0.00000 0.00000 -0.00011 + 172 8PX 0.00000 0.00000 0.00053 0.00000 0.00000 + 173 8PY 0.00009 0.00000 0.00000 0.00053 0.00000 + 174 8PZ 0.00000 -0.00058 0.00000 0.00000 -0.00293 + 175 9PX 0.00000 0.00000 -0.00142 0.00000 0.00000 + 176 9PY -0.00037 0.00000 0.00000 -0.00142 0.00000 + 177 9PZ 0.00000 0.00102 0.00000 0.00000 0.00238 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00004 + 184 11D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 185 11D-1 0.00001 0.00000 0.00000 0.00008 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00011 0.00000 0.00000 0.00017 + 189 12D+1 0.00000 0.00000 -0.00011 0.00000 0.00000 + 190 12D-1 -0.00003 0.00000 0.00000 -0.00011 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00015 0.00000 0.00000 0.00025 + 201 14F+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 202 14F-1 0.00001 0.00000 0.00000 0.00003 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00419 0.00000 0.00000 0.01112 + 208 2S 0.00000 0.02527 0.00000 0.00000 0.05750 + 209 3S 0.00000 0.01511 0.00000 0.00000 0.03238 + 210 4S 0.00000 -0.00306 0.00000 0.00000 -0.01144 + 211 5S 0.00000 0.00003 0.00000 0.00000 0.00021 + 212 6PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 213 6PY 0.00005 0.00000 0.00000 0.00011 0.00000 + 214 6PZ 0.00000 0.00056 0.00000 0.00000 0.00041 + 215 7PX 0.00000 0.00000 0.00122 0.00000 0.00000 + 216 7PY 0.00061 0.00000 0.00000 0.00122 0.00000 + 217 7PZ 0.00000 0.00291 0.00000 0.00000 0.00199 + 218 8PX 0.00000 0.00000 0.00421 0.00000 0.00000 + 219 8PY 0.00183 0.00000 0.00000 0.00421 0.00000 + 220 8PZ 0.00000 -0.00053 0.00000 0.00000 -0.00070 + 221 9PX 0.00000 0.00000 -0.00362 0.00000 0.00000 + 222 9PY -0.00111 0.00000 0.00000 -0.00362 0.00000 + 223 9PZ 0.00000 0.00067 0.00000 0.00000 0.00225 + 224 10D 0 0.00000 0.00014 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 226 10D-1 0.00005 0.00000 0.00000 0.00004 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00022 0.00000 0.00000 -0.00012 + 230 11D+1 0.00000 0.00000 0.00069 0.00000 0.00000 + 231 11D-1 0.00062 0.00000 0.00000 0.00069 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00003 0.00000 0.00000 -0.00010 + 235 12D+1 0.00000 0.00000 -0.00026 0.00000 0.00000 + 236 12D-1 -0.00013 0.00000 0.00000 -0.00026 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00004 0.00000 0.00000 -0.00002 + 240 13F+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 241 13F-1 0.00006 0.00000 0.00000 0.00003 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00000 -0.00017 + 247 14F+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 248 14F-1 0.00006 0.00000 0.00000 0.00006 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.04376 + 17 10PY 0.00000 0.04376 + 18 10PZ 0.00000 0.00000 0.03401 + 19 11PX 0.00161 0.00000 0.00000 0.00013 + 20 11PY 0.00000 0.00161 0.00000 0.00000 0.00013 + 21 11PZ 0.00000 0.00000 0.00027 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00057 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00365 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00058 0.00000 0.00000 + 85 5S 0.00000 0.00000 -0.02065 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00040 0.00000 0.00000 + 87 7PX 0.00165 0.00000 0.00000 0.00003 0.00000 + 88 7PY 0.00000 0.00165 0.00000 0.00000 0.00003 + 89 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 90 8PX 0.01180 0.00000 0.00000 0.00025 0.00000 + 91 8PY 0.00000 0.01180 0.00000 0.00000 0.00025 + 92 8PZ 0.00000 0.00000 -0.00085 0.00000 0.00000 + 93 9PX 0.03737 0.00000 0.00000 0.00100 0.00000 + 94 9PY 0.00000 0.03737 0.00000 0.00000 0.00100 + 95 9PZ 0.00000 0.00000 -0.00604 0.00000 0.00000 + 96 10PX 0.03379 0.00000 0.00000 0.00142 0.00000 + 97 10PY 0.00000 0.03379 0.00000 0.00000 0.00142 + 98 10PZ 0.00000 0.00000 -0.01260 0.00000 0.00000 + 99 11PX 0.00142 0.00000 0.00000 0.00012 0.00000 + 100 11PY 0.00000 0.00142 0.00000 0.00000 0.00012 + 101 11PZ 0.00000 0.00000 -0.00033 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 103 12D+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.00006 0.00000 0.00000 + 108 13D+1 0.00077 0.00000 0.00000 0.00001 0.00000 + 109 13D-1 0.00000 0.00077 0.00000 0.00000 0.00001 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00112 0.00000 0.00000 + 113 14D+1 0.00208 0.00000 0.00000 0.00002 0.00000 + 114 14D-1 0.00000 0.00208 0.00000 0.00000 0.00002 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.00154 0.00000 0.00000 + 118 15D+1 -0.00206 0.00000 0.00000 -0.00005 0.00000 + 119 15D-1 0.00000 -0.00206 0.00000 0.00000 -0.00005 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 123 16F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.00006 0.00000 0.00000 + 130 17F+1 0.00012 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00012 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 -0.00045 0.00000 0.00000 + 137 18F+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00105 0.00000 0.00000 + 162 2S 0.00000 0.00000 -0.00740 0.00000 0.00000 + 163 3S 0.00000 0.00000 -0.01184 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00717 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00006 0.00000 0.00000 + 166 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 169 7PX 0.00014 0.00000 0.00000 0.00001 0.00000 + 170 7PY 0.00000 0.00014 0.00000 0.00000 0.00001 + 171 7PZ 0.00000 0.00000 -0.00042 0.00000 0.00000 + 172 8PX 0.00079 0.00000 0.00000 0.00004 0.00000 + 173 8PY 0.00000 0.00079 0.00000 0.00000 0.00004 + 174 8PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 + 175 9PX -0.00179 0.00000 0.00000 -0.00011 0.00000 + 176 9PY 0.00000 -0.00179 0.00000 0.00000 -0.00011 + 177 9PZ 0.00000 0.00000 0.00167 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 184 11D+1 0.00008 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00008 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 -0.00008 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -0.00008 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00212 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.01326 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.01593 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00700 0.00000 0.00000 + 211 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 212 6PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00004 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 215 7PX 0.00049 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 0.00049 0.00000 0.00000 0.00001 + 217 7PZ 0.00000 0.00000 -0.00019 0.00000 0.00000 + 218 8PX 0.00228 0.00000 0.00000 0.00006 0.00000 + 219 8PY 0.00000 0.00228 0.00000 0.00000 0.00006 + 220 8PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 + 221 9PX -0.00345 0.00000 0.00000 -0.00016 0.00000 + 222 9PY 0.00000 -0.00345 0.00000 0.00000 -0.00016 + 223 9PZ 0.00000 0.00000 0.00299 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 225 10D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 230 11D+1 0.00013 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00013 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 235 12D+1 -0.00010 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.00010 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 247 14F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00082 + 22 12D 0 0.00000 0.00015 + 23 12D+1 0.00000 0.00000 0.00007 + 24 12D-1 0.00000 0.00000 0.00000 0.00007 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00029 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00016 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00016 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00019 -0.00003 0.00000 0.00000 0.00000 + 83 3S -0.00061 0.00019 0.00000 0.00000 0.00000 + 84 4S -0.00208 0.00017 0.00000 0.00000 0.00000 + 85 5S -0.00604 -0.00001 0.00000 0.00000 0.00000 + 86 6S -0.00189 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 89 7PZ -0.00004 0.00009 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00021 0.00000 + 92 8PZ -0.00027 0.00042 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00028 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00028 0.00000 + 95 9PZ -0.00158 0.00007 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 98 10PZ -0.00033 -0.00001 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00060 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00001 0.00003 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00008 -0.00001 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00019 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00016 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.00103 0.00000 0.00000 0.00000 0.00000 + 163 3S -0.00060 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00093 0.00000 0.00000 0.00000 0.00000 + 165 5S -0.00019 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00011 0.00004 0.00000 0.00000 0.00000 + 208 2S -0.00068 0.00022 0.00000 0.00000 0.00000 + 209 3S -0.00020 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00061 -0.00001 0.00000 0.00000 0.00000 + 211 5S -0.00010 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 217 7PZ 0.00002 0.00002 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 220 8PZ -0.00016 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00135 + 28 13D+1 0.00000 0.00000 0.00093 + 29 13D-1 0.00000 0.00000 0.00000 0.00093 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00159 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00051 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00051 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00025 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00010 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00023 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00075 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00153 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00135 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00031 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00052 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00052 0.00000 + 89 7PZ 0.00000 0.00073 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00275 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00275 0.00000 + 92 8PZ 0.00000 0.00191 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00368 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00368 0.00000 + 95 9PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00077 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00077 0.00000 + 98 10PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 101 11PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00041 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00041 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00016 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00003 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 174 8PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00004 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00069 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00240 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00017 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00010 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 214 6PZ 0.00000 0.00005 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00014 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00014 0.00000 + 217 7PZ 0.00000 0.00010 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00023 0.00000 + 220 8PZ 0.00000 0.00007 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 223 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00565 + 33 14D+1 0.00000 0.00000 0.00069 + 34 14D-1 0.00000 0.00000 0.00000 0.00069 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00138 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 -0.00028 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.00028 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00078 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00199 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00343 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00493 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00066 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00017 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00057 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00057 0.00000 + 89 7PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00319 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00319 0.00000 + 92 8PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00593 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00593 0.00000 + 95 9PZ 0.00000 -0.00153 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00208 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00208 0.00000 + 98 10PZ 0.00000 0.00112 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 101 11PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00016 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00013 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00004 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00024 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00033 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00083 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00069 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 171 7PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00012 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00012 0.00000 + 174 8PZ 0.00000 0.00021 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00014 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00014 0.00000 + 177 9PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00175 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00769 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00221 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00088 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 214 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00013 0.00000 + 217 7PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00034 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00034 0.00000 + 220 8PZ 0.00000 0.00061 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00016 0.00000 + 223 9PZ 0.00000 0.00028 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00172 + 38 15D+1 0.00000 0.00000 0.00031 + 39 15D-1 0.00000 0.00000 0.00000 0.00031 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00037 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00012 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00336 0.00000 0.00000 0.00000 + 86 6S 0.00000 -0.00040 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00014 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00014 0.00000 + 89 7PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 -0.00096 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00096 0.00000 + 92 8PZ 0.00000 -0.00149 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.00281 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00281 0.00000 + 95 9PZ 0.00000 -0.00484 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.00206 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00206 0.00000 + 98 10PZ 0.00000 -0.00154 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00005 0.00000 + 101 11PZ 0.00000 0.00019 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00004 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00016 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00016 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00025 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00031 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00191 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00154 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00055 0.00000 0.00000 0.00000 + 165 5S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 171 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00013 0.00000 + 174 8PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00021 0.00000 + 177 9PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00085 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00018 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00036 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 217 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00015 0.00000 + 220 8PZ 0.00000 0.00042 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 223 9PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00004 + 43 16F+1 0.00000 0.00000 0.00002 + 44 16F-1 0.00000 0.00000 0.00000 0.00002 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00011 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00004 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 89 7PZ 0.00000 0.00013 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00022 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00022 0.00000 + 92 8PZ 0.00000 0.00023 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00014 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00014 0.00000 + 95 9PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 98 10PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00019 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00002 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 217 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00018 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00009 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00021 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 -0.00043 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00095 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00095 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00065 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00011 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00034 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00003 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00128 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00109 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00020 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00012 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00006 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00005 0.00000 + 163 3S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 164 4S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00044 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00115 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00016 0.00000 + 210 4S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00006 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00005 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00009 + 52 17F+2 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00034 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00128 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00109 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00012 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00006 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00002 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00006 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00068 + 57 18F+1 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.00023 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.00077 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00151 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00170 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00056 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00002 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 89 7PZ -0.00005 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00006 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00006 0.00000 0.00000 + 92 8PZ -0.00031 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00009 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00009 0.00000 0.00000 + 95 9PZ 0.00076 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 98 10PZ -0.00045 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00007 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00024 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00025 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00004 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00042 0.00000 0.00000 0.00000 0.00000 + 163 3S -0.00042 0.00000 0.00000 0.00000 0.00000 + 164 4S -0.00003 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ -0.00012 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00041 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00165 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00049 0.00000 0.00000 0.00000 0.00000 + 210 4S -0.00007 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00002 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00014 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00020 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00006 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00001 + 64 19G+1 0.00000 0.00000 0.00000 0.00001 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00002 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00007 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00007 + 89 7PZ 0.00000 0.00000 0.00011 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00019 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00019 + 92 8PZ 0.00000 0.00000 0.00005 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00006 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00006 + 95 9PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00001 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00003 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00002 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00010 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00029 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00029 0.00000 + 92 8PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00016 0.00000 + 95 9PZ 0.00000 0.00005 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00002 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00001 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 2 C 1S 0.81241 + 82 2S 0.46239 0.40350 + 83 3S -0.00792 -0.04061 0.09101 + 84 4S -0.01636 -0.05310 0.12820 0.25656 + 85 5S -0.00761 -0.02490 0.07042 0.20444 0.35043 + 86 6S -0.00090 -0.00312 0.01014 0.03280 0.07561 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00004 0.00108 0.00496 0.00802 + 162 2S -0.00047 -0.00201 0.00897 0.03082 0.05140 + 163 3S 0.00020 -0.00015 0.00198 0.01143 0.03534 + 164 4S 0.00063 0.00241 -0.00799 -0.02598 -0.04690 + 165 5S -0.00002 -0.00007 0.00024 0.00089 0.00353 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 -0.00002 0.00021 0.00041 0.00025 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00011 -0.00042 0.00117 0.00231 0.00181 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00082 0.00217 -0.00420 -0.00779 -0.00591 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -0.00003 0.00000 -0.00009 -0.00139 -0.00455 + 178 10D 0 0.00000 -0.00001 0.00005 0.00005 0.00001 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00001 -0.00009 0.00028 0.00030 0.00011 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00007 -0.00023 0.00051 0.00076 0.00024 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00001 0.00001 0.00001 0.00001 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00011 -0.00030 0.00038 0.00028 0.00005 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00045 + 208 2S 0.00000 0.00000 -0.00001 -0.00028 -0.00289 + 209 3S 0.00001 0.00003 -0.00020 -0.00030 0.00320 + 210 4S 0.00012 0.00028 -0.00052 -0.00249 -0.00100 + 211 5S 0.00003 0.00012 -0.00039 -0.00137 -0.00351 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00003 -0.00012 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -0.00001 -0.00003 0.00011 0.00070 0.00323 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00002 0.00003 0.00008 -0.00077 -0.00402 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 -0.00003 -0.00005 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00002 -0.00006 0.00017 0.00039 0.00002 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00004 -0.00011 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 6S 0.02830 + 87 7PX 0.00000 0.02191 + 88 7PY 0.00000 0.00000 0.02191 + 89 7PZ 0.00000 0.00000 0.00000 0.03163 + 90 8PX 0.00000 0.02784 0.00000 0.00000 0.08290 + 91 8PY 0.00000 0.00000 0.02784 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.03940 0.00000 + 93 9PX 0.00000 0.01487 0.00000 0.00000 0.07637 + 94 9PY 0.00000 0.00000 0.01487 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.01907 0.00000 + 96 10PX 0.00000 0.00272 0.00000 0.00000 0.01869 + 97 10PY 0.00000 0.00000 0.00272 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00256 0.00000 + 99 11PX 0.00000 0.00004 0.00000 0.00000 0.00030 + 100 11PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00113 0.00000 0.00000 0.00019 0.00000 + 162 2S 0.00748 0.00000 0.00000 0.00373 0.00000 + 163 3S 0.00339 0.00000 0.00000 0.00245 0.00000 + 164 4S -0.00858 0.00000 0.00000 -0.00042 0.00000 + 165 5S 0.00184 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00001 0.00000 0.00000 0.00008 0.00000 + 169 7PX 0.00000 0.00009 0.00000 0.00000 0.00061 + 170 7PY 0.00000 0.00000 0.00009 0.00000 0.00000 + 171 7PZ 0.00010 0.00000 0.00000 0.00073 0.00000 + 172 8PX 0.00000 0.00030 0.00000 0.00000 0.00183 + 173 8PY 0.00000 0.00000 0.00030 0.00000 0.00000 + 174 8PZ -0.00063 0.00000 0.00000 -0.00013 0.00000 + 175 9PX 0.00000 -0.00015 0.00000 0.00000 -0.00111 + 176 9PY 0.00000 0.00000 -0.00015 0.00000 0.00000 + 177 9PZ -0.00011 0.00000 0.00000 0.00008 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 179 10D+1 0.00000 0.00001 0.00000 0.00000 0.00005 + 180 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00012 0.00000 + 184 11D+1 0.00000 0.00014 0.00000 0.00000 0.00062 + 185 11D-1 0.00000 0.00000 0.00014 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 -0.00002 0.00000 0.00000 -0.00013 + 190 12D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 194 13F+1 0.00000 0.00002 0.00000 0.00000 0.00006 + 195 13F-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00002 0.00000 0.00000 0.00006 + 202 14F-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00055 0.00000 0.00000 0.00000 0.00000 + 208 2S -0.00370 0.00000 0.00000 0.00000 0.00000 + 209 3S -0.00186 0.00000 0.00000 -0.00014 0.00000 + 210 4S 0.00390 0.00000 0.00000 0.00010 0.00000 + 211 5S -0.00162 0.00000 0.00000 0.00001 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ -0.00010 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00009 + 219 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 220 8PZ 0.00071 0.00000 0.00000 -0.00006 0.00000 + 221 9PX 0.00000 -0.00005 0.00000 0.00000 -0.00037 + 222 9PY 0.00000 0.00000 -0.00005 0.00000 0.00000 + 223 9PZ 0.00007 0.00000 0.00000 0.00015 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00001 0.00000 0.00000 0.00002 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 8PY 0.08290 + 92 8PZ 0.00000 0.11505 + 93 9PX 0.00000 0.00000 0.13358 + 94 9PY 0.07637 0.00000 0.00000 0.13358 + 95 9PZ 0.00000 0.09625 0.00000 0.00000 0.17747 + 96 10PX 0.00000 0.00000 0.05483 0.00000 0.00000 + 97 10PY 0.01869 0.00000 0.00000 0.05483 0.00000 + 98 10PZ 0.00000 0.01738 0.00000 0.00000 0.04071 + 99 11PX 0.00000 0.00000 0.00116 0.00000 0.00000 + 100 11PY 0.00030 0.00000 0.00000 0.00116 0.00000 + 101 11PZ 0.00000 -0.00026 0.00000 0.00000 -0.00208 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00419 0.00000 0.00000 0.01112 + 162 2S 0.00000 0.02527 0.00000 0.00000 0.05750 + 163 3S 0.00000 0.01511 0.00000 0.00000 0.03238 + 164 4S 0.00000 -0.00306 0.00000 0.00000 -0.01144 + 165 5S 0.00000 0.00003 0.00000 0.00000 0.00021 + 166 6PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 167 6PY 0.00005 0.00000 0.00000 0.00011 0.00000 + 168 6PZ 0.00000 0.00056 0.00000 0.00000 0.00041 + 169 7PX 0.00000 0.00000 0.00122 0.00000 0.00000 + 170 7PY 0.00061 0.00000 0.00000 0.00122 0.00000 + 171 7PZ 0.00000 0.00291 0.00000 0.00000 0.00199 + 172 8PX 0.00000 0.00000 0.00421 0.00000 0.00000 + 173 8PY 0.00183 0.00000 0.00000 0.00421 0.00000 + 174 8PZ 0.00000 -0.00053 0.00000 0.00000 -0.00070 + 175 9PX 0.00000 0.00000 -0.00362 0.00000 0.00000 + 176 9PY -0.00111 0.00000 0.00000 -0.00362 0.00000 + 177 9PZ 0.00000 0.00067 0.00000 0.00000 0.00225 + 178 10D 0 0.00000 0.00014 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 180 10D-1 0.00005 0.00000 0.00000 0.00004 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00022 0.00000 0.00000 -0.00012 + 184 11D+1 0.00000 0.00000 0.00069 0.00000 0.00000 + 185 11D-1 0.00062 0.00000 0.00000 0.00069 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00003 0.00000 0.00000 -0.00010 + 189 12D+1 0.00000 0.00000 -0.00026 0.00000 0.00000 + 190 12D-1 -0.00013 0.00000 0.00000 -0.00026 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00004 0.00000 0.00000 -0.00002 + 194 13F+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 195 13F-1 0.00006 0.00000 0.00000 0.00003 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00000 -0.00017 + 201 14F+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 202 14F-1 0.00006 0.00000 0.00000 0.00006 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 208 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00152 0.00000 0.00000 -0.00570 + 210 4S 0.00000 0.00080 0.00000 0.00000 0.00126 + 211 5S 0.00000 0.00005 0.00000 0.00000 0.00036 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 215 7PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 217 7PZ 0.00000 -0.00002 0.00000 0.00000 -0.00011 + 218 8PX 0.00000 0.00000 0.00053 0.00000 0.00000 + 219 8PY 0.00009 0.00000 0.00000 0.00053 0.00000 + 220 8PZ 0.00000 -0.00058 0.00000 0.00000 -0.00293 + 221 9PX 0.00000 0.00000 -0.00142 0.00000 0.00000 + 222 9PY -0.00037 0.00000 0.00000 -0.00142 0.00000 + 223 9PZ 0.00000 0.00102 0.00000 0.00000 0.00238 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00004 + 230 11D+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 231 11D-1 0.00001 0.00000 0.00000 0.00008 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00011 0.00000 0.00000 0.00017 + 235 12D+1 0.00000 0.00000 -0.00011 0.00000 0.00000 + 236 12D-1 -0.00003 0.00000 0.00000 -0.00011 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00015 0.00000 0.00000 0.00025 + 247 14F+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 248 14F-1 0.00001 0.00000 0.00000 0.00003 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 10PX 0.04376 + 97 10PY 0.00000 0.04376 + 98 10PZ 0.00000 0.00000 0.03401 + 99 11PX 0.00161 0.00000 0.00000 0.00013 + 100 11PY 0.00000 0.00161 0.00000 0.00000 0.00013 + 101 11PZ 0.00000 0.00000 0.00027 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00212 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.01326 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.01593 0.00000 0.00000 + 164 4S 0.00000 0.00000 -0.00700 0.00000 0.00000 + 165 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 166 6PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00004 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 169 7PX 0.00049 0.00000 0.00000 0.00001 0.00000 + 170 7PY 0.00000 0.00049 0.00000 0.00000 0.00001 + 171 7PZ 0.00000 0.00000 -0.00019 0.00000 0.00000 + 172 8PX 0.00228 0.00000 0.00000 0.00006 0.00000 + 173 8PY 0.00000 0.00228 0.00000 0.00000 0.00006 + 174 8PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 + 175 9PX -0.00345 0.00000 0.00000 -0.00016 0.00000 + 176 9PY 0.00000 -0.00345 0.00000 0.00000 -0.00016 + 177 9PZ 0.00000 0.00000 0.00299 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 179 10D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 184 11D+1 0.00013 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00013 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 189 12D+1 -0.00010 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -0.00010 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 201 14F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00105 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.00740 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.01184 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00717 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00006 0.00000 0.00000 + 212 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 215 7PX 0.00014 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 0.00014 0.00000 0.00000 0.00001 + 217 7PZ 0.00000 0.00000 -0.00042 0.00000 0.00000 + 218 8PX 0.00079 0.00000 0.00000 0.00004 0.00000 + 219 8PY 0.00000 0.00079 0.00000 0.00000 0.00004 + 220 8PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 + 221 9PX -0.00179 0.00000 0.00000 -0.00011 0.00000 + 222 9PY 0.00000 -0.00179 0.00000 0.00000 -0.00011 + 223 9PZ 0.00000 0.00000 0.00167 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 230 11D+1 0.00008 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00008 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 -0.00008 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.00008 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + 101 11PZ 0.00082 + 102 12D 0 0.00000 0.00015 + 103 12D+1 0.00000 0.00000 0.00007 + 104 12D-1 0.00000 0.00000 0.00000 0.00007 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00029 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00016 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00016 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00011 0.00004 0.00000 0.00000 0.00000 + 162 2S -0.00068 0.00022 0.00000 0.00000 0.00000 + 163 3S -0.00020 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00061 -0.00001 0.00000 0.00000 0.00000 + 165 5S -0.00010 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 171 7PZ 0.00002 0.00002 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 174 8PZ -0.00016 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00016 0.00000 0.00000 0.00000 0.00000 + 208 2S -0.00103 0.00000 0.00000 0.00000 0.00000 + 209 3S -0.00060 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00093 0.00000 0.00000 0.00000 0.00000 + 211 5S -0.00019 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + 106 12D-2 0.00000 + 107 13D 0 0.00000 0.00135 + 108 13D+1 0.00000 0.00000 0.00093 + 109 13D-1 0.00000 0.00000 0.00000 0.00093 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00159 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00051 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00051 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00025 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00010 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00069 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00240 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00017 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00010 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 168 6PZ 0.00000 0.00005 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00014 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00014 0.00000 + 171 7PZ 0.00000 0.00010 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00023 0.00000 + 174 8PZ 0.00000 0.00007 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 177 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00003 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 220 8PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00004 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 112 113 114 115 + 111 13D-2 0.00000 + 112 14D 0 0.00000 0.00565 + 113 14D+1 0.00000 0.00000 0.00069 + 114 14D-1 0.00000 0.00000 0.00000 0.00069 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00138 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00028 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00028 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00175 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00769 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00221 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00088 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 168 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00013 0.00000 + 171 7PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00034 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00034 0.00000 + 174 8PZ 0.00000 0.00061 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00016 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00016 0.00000 + 177 9PZ 0.00000 0.00028 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00033 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00083 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00069 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 217 7PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00012 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00012 0.00000 + 220 8PZ 0.00000 0.00021 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 -0.00014 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00014 0.00000 + 223 9PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 117 118 119 120 + 116 14D-2 0.00000 + 117 15D 0 0.00000 0.00172 + 118 15D+1 0.00000 0.00000 0.00031 + 119 15D-1 0.00000 0.00000 0.00000 0.00031 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00085 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00018 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00036 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 171 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00015 0.00000 + 174 8PZ 0.00000 0.00042 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.00018 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00018 0.00000 + 177 9PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00031 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00191 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00154 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00055 0.00000 0.00000 0.00000 + 211 5S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 217 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00013 0.00000 + 220 8PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00021 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00021 0.00000 + 223 9PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 122 123 124 125 + 121 15D-2 0.00000 + 122 16F 0 0.00000 0.00004 + 123 16F+1 0.00000 0.00000 0.00002 + 124 16F-1 0.00000 0.00000 0.00000 0.00002 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00019 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00002 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 171 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 127 128 129 130 + 126 16F-2 0.00000 + 127 16F+3 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00018 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00009 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00021 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00044 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00115 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00016 0.00000 + 164 4S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00005 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00006 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00005 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00005 0.00000 + 209 3S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 210 4S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 132 133 134 135 + 131 17F-1 0.00009 + 132 17F+2 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00006 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00002 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 137 138 139 140 + 136 18F 0 0.00068 + 137 18F+1 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00041 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00165 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00049 0.00000 0.00000 0.00000 0.00000 + 164 4S -0.00007 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00002 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ -0.00014 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00020 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00006 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00042 0.00000 0.00000 0.00000 0.00000 + 209 3S -0.00042 0.00000 0.00000 0.00000 0.00000 + 210 4S -0.00003 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -0.00012 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 142 143 144 145 + 141 18F+3 0.00000 + 142 18F-3 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 0.00000 0.00001 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00001 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 147 148 149 150 + 146 19G+2 0.00000 + 147 19G-2 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 152 153 154 155 + 151 19G-4 0.00000 + 152 20G 0 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00002 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00001 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 157 158 159 160 + 156 20G-2 0.00000 + 157 20G+3 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 162 163 164 165 + 161 3 H 1S 0.01024 + 162 2S 0.01879 0.06816 + 163 3S 0.00497 0.02728 0.02349 + 164 4S -0.00205 -0.01324 -0.01175 0.01302 + 165 5S 0.00005 0.00035 0.00014 -0.00031 0.00018 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 + 208 2S 0.00000 0.00000 0.00001 -0.00018 -0.00021 + 209 3S 0.00000 0.00001 0.00013 -0.00059 -0.00012 + 210 4S -0.00002 -0.00018 -0.00059 0.00120 0.00035 + 211 5S -0.00003 -0.00021 -0.00012 0.00035 -0.00010 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00002 -0.00009 0.00003 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ -0.00005 -0.00041 -0.00082 0.00087 0.00002 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 167 168 169 170 + 166 6PX 0.00001 + 167 6PY 0.00000 0.00001 + 168 6PZ 0.00000 0.00000 0.00008 + 169 7PX 0.00002 0.00000 0.00000 0.00012 + 170 7PY 0.00000 0.00002 0.00000 0.00000 0.00012 + 171 7PZ 0.00000 0.00000 0.00015 0.00000 0.00000 + 172 8PX 0.00002 0.00000 0.00000 0.00016 0.00000 + 173 8PY 0.00000 0.00002 0.00000 0.00000 0.00016 + 174 8PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 -0.00006 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 -0.00006 + 177 9PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 172 173 174 175 + 171 7PZ 0.00054 + 172 8PX 0.00000 0.00043 + 173 8PY 0.00000 0.00000 0.00043 + 174 8PZ -0.00029 0.00000 0.00000 0.00095 + 175 9PX 0.00000 -0.00026 0.00000 0.00000 0.00040 + 176 9PY 0.00000 0.00000 -0.00026 0.00000 0.00000 + 177 9PZ -0.00015 0.00000 0.00000 -0.00001 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00002 0.00000 + 210 4S -0.00002 0.00000 0.00000 -0.00009 0.00000 + 211 5S -0.00001 0.00000 0.00000 0.00003 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 221 9PX 0.00000 -0.00002 0.00000 0.00000 0.00008 + 222 9PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 223 9PZ -0.00003 0.00000 0.00000 -0.00002 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 177 178 179 180 + 176 9PY 0.00040 + 177 9PZ 0.00000 0.00100 + 178 10D 0 0.00000 0.00000 0.00001 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00041 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00082 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00087 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00002 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00008 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00044 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 182 183 184 185 + 181 10D+2 0.00000 + 182 10D-2 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00002 + 184 11D+1 0.00000 0.00000 0.00000 0.00003 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00003 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 187 188 189 190 + 186 11D+2 0.00000 + 187 11D-2 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00002 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 192 193 194 195 + 191 12D+2 0.00000 + 192 12D-2 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 197 198 199 200 + 196 13F+2 0.00000 + 197 13F-2 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 202 203 204 205 + 201 14F+1 0.00000 + 202 14F-1 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 207 208 209 210 + 206 14F-3 0.00000 + 207 4 H 1S 0.00000 0.01024 + 208 2S 0.00000 0.01879 0.06816 + 209 3S 0.00000 0.00497 0.02728 0.02349 + 210 4S 0.00000 -0.00205 -0.01324 -0.01175 0.01302 + 211 5S 0.00000 0.00005 0.00035 0.00014 -0.00031 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 212 213 214 215 + 211 5S 0.00018 + 212 6PX 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 0.00000 0.00008 + 215 7PX 0.00000 0.00002 0.00000 0.00000 0.00012 + 216 7PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00015 0.00000 + 218 8PX 0.00000 0.00002 0.00000 0.00000 0.00016 + 219 8PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 -0.00006 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 217 218 219 220 + 216 7PY 0.00012 + 217 7PZ 0.00000 0.00054 + 218 8PX 0.00000 0.00000 0.00043 + 219 8PY 0.00016 0.00000 0.00000 0.00043 + 220 8PZ 0.00000 -0.00029 0.00000 0.00000 0.00095 + 221 9PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 222 9PY -0.00006 0.00000 0.00000 -0.00026 0.00000 + 223 9PZ 0.00000 -0.00015 0.00000 0.00000 -0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 222 223 224 225 + 221 9PX 0.00040 + 222 9PY 0.00000 0.00040 + 223 9PZ 0.00000 0.00000 0.00100 + 224 10D 0 0.00000 0.00000 0.00000 0.00001 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 227 228 229 230 + 226 10D-1 0.00000 + 227 10D+2 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00002 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 232 233 234 235 + 231 11D-1 0.00003 + 232 11D+2 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00002 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 237 238 239 240 + 236 12D-1 0.00000 + 237 12D+2 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 242 243 244 245 + 241 13F-1 0.00000 + 242 13F+2 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 247 248 249 250 + 246 14F 0 0.00001 + 247 14F+1 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 252 + 251 14F+3 0.00000 + 252 14F-3 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.23767 0.61884 0.61884 0.00000 + 2 2S 0.72573 0.36287 0.36287 0.00000 + 3 3S 0.31549 0.15775 0.15775 0.00000 + 4 4S 0.64408 0.32204 0.32204 0.00000 + 5 5S 0.48734 0.24367 0.24367 0.00000 + 6 6S 0.04905 0.02453 0.02453 0.00000 + 7 7PX 0.07611 0.03806 0.03806 0.00000 + 8 7PY 0.07611 0.03806 0.03806 0.00000 + 9 7PZ 0.11549 0.05775 0.05775 0.00000 + 10 8PX 0.26415 0.13207 0.13207 0.00000 + 11 8PY 0.26415 0.13207 0.13207 0.00000 + 12 8PZ 0.39751 0.19876 0.19876 0.00000 + 13 9PX 0.42259 0.21129 0.21129 0.00000 + 14 9PY 0.42259 0.21129 0.21129 0.00000 + 15 9PZ 0.53803 0.26901 0.26901 0.00000 + 16 10PX 0.20718 0.10359 0.10359 0.00000 + 17 10PY 0.20718 0.10359 0.10359 0.00000 + 18 10PZ 0.07237 0.03619 0.03619 0.00000 + 19 11PX 0.00587 0.00293 0.00293 0.00000 + 20 11PY 0.00587 0.00293 0.00293 0.00000 + 21 11PZ -0.01467 -0.00733 -0.00733 0.00000 + 22 12D 0 0.00183 0.00092 0.00092 0.00000 + 23 12D+1 0.00088 0.00044 0.00044 0.00000 + 24 12D-1 0.00088 0.00044 0.00044 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.01115 0.00557 0.00557 0.00000 + 28 13D+1 0.00953 0.00477 0.00477 0.00000 + 29 13D-1 0.00953 0.00477 0.00477 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.02542 0.01271 0.01271 0.00000 + 33 14D+1 0.01270 0.00635 0.00635 0.00000 + 34 14D-1 0.01270 0.00635 0.00635 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.01041 -0.00521 -0.00521 0.00000 + 38 15D+1 -0.00607 -0.00304 -0.00304 0.00000 + 39 15D-1 -0.00607 -0.00304 -0.00304 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00084 0.00042 0.00042 0.00000 + 43 16F+1 0.00055 0.00027 0.00027 0.00000 + 44 16F-1 0.00055 0.00027 0.00027 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00270 0.00135 0.00135 0.00000 + 50 17F+1 0.00313 0.00157 0.00157 0.00000 + 51 17F-1 0.00313 0.00157 0.00157 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00668 0.00334 0.00334 0.00000 + 57 18F+1 0.00018 0.00009 0.00009 0.00000 + 58 18F-1 0.00018 0.00009 0.00009 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00017 0.00008 0.00008 0.00000 + 64 19G+1 0.00033 0.00017 0.00017 0.00000 + 65 19G-1 0.00033 0.00017 0.00017 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00008 -0.00004 -0.00004 0.00000 + 73 20G+1 0.00055 0.00027 0.00027 0.00000 + 74 20G-1 0.00055 0.00027 0.00027 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 1.23767 0.61884 0.61884 0.00000 + 82 2S 0.72573 0.36287 0.36287 0.00000 + 83 3S 0.31549 0.15775 0.15775 0.00000 + 84 4S 0.64408 0.32204 0.32204 0.00000 + 85 5S 0.48734 0.24367 0.24367 0.00000 + 86 6S 0.04905 0.02453 0.02453 0.00000 + 87 7PX 0.07611 0.03806 0.03806 0.00000 + 88 7PY 0.07611 0.03806 0.03806 0.00000 + 89 7PZ 0.11549 0.05775 0.05775 0.00000 + 90 8PX 0.26415 0.13207 0.13207 0.00000 + 91 8PY 0.26415 0.13207 0.13207 0.00000 + 92 8PZ 0.39751 0.19876 0.19876 0.00000 + 93 9PX 0.42259 0.21129 0.21129 0.00000 + 94 9PY 0.42259 0.21129 0.21129 0.00000 + 95 9PZ 0.53803 0.26901 0.26901 0.00000 + 96 10PX 0.20718 0.10359 0.10359 0.00000 + 97 10PY 0.20718 0.10359 0.10359 0.00000 + 98 10PZ 0.07237 0.03619 0.03619 0.00000 + 99 11PX 0.00587 0.00293 0.00293 0.00000 + 100 11PY 0.00587 0.00293 0.00293 0.00000 + 101 11PZ -0.01467 -0.00733 -0.00733 0.00000 + 102 12D 0 0.00183 0.00092 0.00092 0.00000 + 103 12D+1 0.00088 0.00044 0.00044 0.00000 + 104 12D-1 0.00088 0.00044 0.00044 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.01115 0.00557 0.00557 0.00000 + 108 13D+1 0.00953 0.00477 0.00477 0.00000 + 109 13D-1 0.00953 0.00477 0.00477 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.02542 0.01271 0.01271 0.00000 + 113 14D+1 0.01270 0.00635 0.00635 0.00000 + 114 14D-1 0.01270 0.00635 0.00635 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.01041 -0.00521 -0.00521 0.00000 + 118 15D+1 -0.00607 -0.00304 -0.00304 0.00000 + 119 15D-1 -0.00607 -0.00304 -0.00304 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00084 0.00042 0.00042 0.00000 + 123 16F+1 0.00055 0.00027 0.00027 0.00000 + 124 16F-1 0.00055 0.00027 0.00027 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00270 0.00135 0.00135 0.00000 + 130 17F+1 0.00313 0.00157 0.00157 0.00000 + 131 17F-1 0.00313 0.00157 0.00157 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00668 0.00334 0.00334 0.00000 + 137 18F+1 0.00018 0.00009 0.00009 0.00000 + 138 18F-1 0.00018 0.00009 0.00009 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00017 0.00008 0.00008 0.00000 + 144 19G+1 0.00033 0.00017 0.00017 0.00000 + 145 19G-1 0.00033 0.00017 0.00017 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00008 -0.00004 -0.00004 0.00000 + 153 20G+1 0.00055 0.00027 0.00027 0.00000 + 154 20G-1 0.00055 0.00027 0.00027 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.06575 0.03287 0.03287 0.00000 + 162 2S 0.29348 0.14674 0.14674 0.00000 + 163 3S 0.14333 0.07167 0.07167 0.00000 + 164 4S -0.11165 -0.05583 -0.05583 0.00000 + 165 5S 0.00040 0.00020 0.00020 0.00000 + 166 6PX 0.00023 0.00012 0.00012 0.00000 + 167 6PY 0.00023 0.00012 0.00012 0.00000 + 168 6PZ 0.00199 0.00100 0.00100 0.00000 + 169 7PX 0.00266 0.00133 0.00133 0.00000 + 170 7PY 0.00266 0.00133 0.00133 0.00000 + 171 7PZ 0.00948 0.00474 0.00474 0.00000 + 172 8PX 0.01013 0.00506 0.00506 0.00000 + 173 8PY 0.01013 0.00506 0.00506 0.00000 + 174 8PZ -0.01426 -0.00713 -0.00713 0.00000 + 175 9PX -0.01206 -0.00603 -0.00603 0.00000 + 176 9PY -0.01206 -0.00603 -0.00603 0.00000 + 177 9PZ 0.00132 0.00066 0.00066 0.00000 + 178 10D 0 0.00029 0.00015 0.00015 0.00000 + 179 10D+1 0.00010 0.00005 0.00005 0.00000 + 180 10D-1 0.00010 0.00005 0.00005 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00076 0.00038 0.00038 0.00000 + 184 11D+1 0.00170 0.00085 0.00085 0.00000 + 185 11D-1 0.00170 0.00085 0.00085 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00206 0.00103 0.00103 0.00000 + 189 12D+1 -0.00075 -0.00038 -0.00038 0.00000 + 190 12D-1 -0.00075 -0.00038 -0.00038 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00011 0.00005 0.00005 0.00000 + 194 13F+1 0.00011 0.00006 0.00006 0.00000 + 195 13F-1 0.00011 0.00006 0.00006 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00053 0.00026 0.00026 0.00000 + 201 14F+1 0.00019 0.00010 0.00010 0.00000 + 202 14F-1 0.00019 0.00010 0.00010 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.06575 0.03287 0.03287 0.00000 + 208 2S 0.29348 0.14674 0.14674 0.00000 + 209 3S 0.14333 0.07167 0.07167 0.00000 + 210 4S -0.11165 -0.05583 -0.05583 0.00000 + 211 5S 0.00040 0.00020 0.00020 0.00000 + 212 6PX 0.00023 0.00012 0.00012 0.00000 + 213 6PY 0.00023 0.00012 0.00012 0.00000 + 214 6PZ 0.00199 0.00100 0.00100 0.00000 + 215 7PX 0.00266 0.00133 0.00133 0.00000 + 216 7PY 0.00266 0.00133 0.00133 0.00000 + 217 7PZ 0.00948 0.00474 0.00474 0.00000 + 218 8PX 0.01013 0.00506 0.00506 0.00000 + 219 8PY 0.01013 0.00506 0.00506 0.00000 + 220 8PZ -0.01426 -0.00713 -0.00713 0.00000 + 221 9PX -0.01206 -0.00603 -0.00603 0.00000 + 222 9PY -0.01206 -0.00603 -0.00603 0.00000 + 223 9PZ 0.00132 0.00066 0.00066 0.00000 + 224 10D 0 0.00029 0.00015 0.00015 0.00000 + 225 10D+1 0.00010 0.00005 0.00005 0.00000 + 226 10D-1 0.00010 0.00005 0.00005 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00076 0.00038 0.00038 0.00000 + 230 11D+1 0.00170 0.00085 0.00085 0.00000 + 231 11D-1 0.00170 0.00085 0.00085 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00206 0.00103 0.00103 0.00000 + 235 12D+1 -0.00075 -0.00038 -0.00038 0.00000 + 236 12D-1 -0.00075 -0.00038 -0.00038 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00011 0.00005 0.00005 0.00000 + 240 13F+1 0.00011 0.00006 0.00006 0.00000 + 241 13F-1 0.00011 0.00006 0.00006 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00053 0.00026 0.00026 0.00000 + 247 14F+1 0.00019 0.00010 0.00010 0.00000 + 248 14F-1 0.00019 0.00010 0.00010 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 5.768351 0.601200 -0.037563 0.269794 + 2 C 0.601200 5.768351 0.269794 -0.037563 + 3 H -0.037563 0.269794 0.166970 -0.000983 + 4 H 0.269794 -0.037563 -0.000983 0.166970 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.601782 0.000000 + 2 C -0.601782 0.000000 + 3 H 0.601782 0.000000 + 4 H 0.601782 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 60.9118 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.9968 YY= -13.9968 ZZ= -6.6995 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4324 YY= -2.4324 ZZ= 4.8649 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.6539 YYYY= -17.6539 ZZZZ= -35.9750 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.8846 XXZZ= -12.5771 YYZZ= -12.5771 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.483590601728D+01 E-N=-2.285382131453D+02 KE= 7.672262391658D+01 + Symmetry AG KE= 3.802662730896D+01 + Symmetry B1G KE= 1.982463544203D-31 + Symmetry B2G KE= 1.761554388454D-19 + Symmetry B3G KE=-1.786577331112D-20 + Symmetry AU KE= 3.115999389076D-30 + Symmetry B1U KE= 3.449196221342D+01 + Symmetry B2U KE= 2.102017197100D+00 + Symmetry B3U KE= 2.102017197100D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -11.241355 16.000103 + 2 (SGU)--O -11.237437 16.038053 + 3 (SGG)--O -1.031495 1.781431 + 4 (SGU)--O -0.767120 1.207929 + 5 (SGG)--O -0.681619 1.231780 + 6 (PIU)--O -0.412009 1.051009 + 7 (PIU)--O -0.412009 1.051009 + 8 (SGG)--V 0.028103 0.045369 + 9 (SGU)--V 0.028981 0.042480 + 10 (PIU)--V 0.076366 0.103703 + 11 (PIU)--V 0.076366 0.103703 + 12 (PIG)--V 0.080787 0.120601 + 13 (PIG)--V 0.080787 0.120601 + 14 (SGG)--V 0.088668 0.107061 + 15 (SGU)--V 0.095703 0.150758 + 16 (SGG)--V 0.127837 0.204896 + 17 (PIG)--V 0.169665 0.610660 + 18 (PIG)--V 0.169665 0.610660 + 19 (SGU)--V 0.196773 0.350094 + 20 (SGU)--V 0.227631 0.284766 + 21 (SGG)--V 0.229455 0.392331 + 22 (DLTG)--V 0.234992 0.243587 + 23 (DLTG)--V 0.234992 0.243587 + 24 (PIU)--V 0.235775 0.289270 + 25 (PIU)--V 0.235775 0.289270 + 26 (DLTU)--V 0.295674 0.298320 + 27 (DLTU)--V 0.295674 0.298320 + 28 (SGG)--V 0.310142 0.328722 + 29 (PIG)--V 0.321765 0.615130 + 30 (PIG)--V 0.321765 0.615130 + 31 (PIU)--V 0.323129 0.422820 + 32 (PIU)--V 0.323129 0.422820 + 33 (PIG)--V 0.338588 0.514500 + 34 (PIG)--V 0.338588 0.514500 + 35 (SGU)--V 0.347330 0.749249 + 36 (SGG)--V 0.348492 0.584688 + 37 (SGU)--V 0.446196 0.616305 + 38 (SGG)--V 0.486377 0.864023 + 39 (SGU)--V 0.489571 0.821786 + 40 (PIU)--V 0.546885 0.716429 + 41 (PIU)--V 0.546885 0.716429 + 42 (DLTG)--V 0.648706 0.705845 + 43 (DLTG)--V 0.648706 0.705845 + 44 (PIG)--V 0.654313 1.131921 + 45 (PIG)--V 0.654313 1.131921 + 46 (PIU)--V 0.698729 0.845733 + 47 (PIU)--V 0.698729 0.845733 + 48 (SGU)--V 0.726209 1.063916 + 49 (SGG)--V 0.726691 1.171958 + 50 (SGG)--V 0.735559 0.827293 + 51 (PHIU)--V 0.744582 0.751034 + 52 (PHIU)--V 0.744582 0.751034 + 53 (DLTG)--V 0.763244 0.884764 + 54 (DLTG)--V 0.763244 0.884764 + 55 (PIG)--V 0.763849 0.845201 + 56 (PIG)--V 0.763849 0.845201 + 57 (DLTU)--V 0.774571 0.832916 + 58 (DLTU)--V 0.774571 0.832916 + 59 (DLTU)--V 0.825913 0.841301 + 60 (DLTU)--V 0.825913 0.841301 + 61 (SGU)--V 0.826060 1.102450 + 62 (PIU)--V 0.839299 0.973867 + 63 (PIU)--V 0.839299 0.973867 + 64 (SGG)--V 0.865718 1.242923 + 65 (PHIG)--V 0.913015 0.920222 + 66 (PHIG)--V 0.913015 0.920222 + 67 (SGU)--V 0.933295 1.297026 + 68 (SGG)--V 1.130188 1.424097 + 69 (PIU)--V 1.141833 1.443982 + 70 (PIU)--V 1.141833 1.443982 + 71 (PIG)--V 1.146874 1.278522 + 72 (PIG)--V 1.146874 1.278522 + 73 (DLTG)--V 1.212663 1.248006 + 74 (DLTG)--V 1.212663 1.248006 + 75 (SGU)--V 1.233516 2.027736 + 76 (PIG)--V 1.252752 1.829634 + 77 (PIG)--V 1.252752 1.829634 + 78 (DLTU)--V 1.401969 1.520803 + 79 (DLTU)--V 1.401969 1.520803 + 80 (SGU)--V 1.406984 2.078305 + 81 (SGG)--V 1.425888 1.949079 + 82 (PIU)--V 1.431513 1.638343 + 83 (PIU)--V 1.431513 1.638343 + 84 (PIG)--V 1.602995 1.732914 + 85 (PIG)--V 1.602995 1.732914 + 86 (SGG)--V 1.611238 2.201184 + 87 (SGU)--V 1.640028 2.417573 + 88 (PHIU)--V 1.673003 1.721548 + 89 (PHIU)--V 1.673003 1.721548 + 90 (SGU)--V 1.740668 2.139339 + 91 (PIU)--V 1.777822 2.454066 + 92 (PIU)--V 1.777822 2.454066 + 93 (SGG)--V 1.782559 2.067508 + 94 (PHIG)--V 1.838827 1.881618 + 95 (PHIG)--V 1.838827 1.881618 + 96 (DLTG)--V 1.841735 1.932935 + 97 (DLTG)--V 1.841735 1.932935 + 98 (DLTU)--V 1.929967 2.034318 + 99 (DLTU)--V 1.929967 2.034318 + 100 (SGU)--V 1.935574 2.734473 + 101 (PIU)--V 1.969889 2.329763 + 102 (PIU)--V 1.969889 2.329763 + 103 V 2.052117 2.095639 + 104 V 2.052117 2.095639 + 105 (DLTG)--V 2.079707 2.538959 + 106 (DLTG)--V 2.079707 2.538959 + 107 (PIG)--V 2.090179 2.427867 + 108 (PIG)--V 2.090179 2.427867 + 109 (PHIU)--V 2.174311 2.348200 + 110 (PHIU)--V 2.174311 2.348200 + 111 (SGG)--V 2.224898 2.596048 + 112 (PIU)--V 2.225259 2.685868 + 113 (PIU)--V 2.225259 2.685868 + 114 (DLTU)--V 2.330543 2.531101 + 115 (DLTU)--V 2.330543 2.531101 + 116 (PIG)--V 2.382326 2.661285 + 117 (PIG)--V 2.382326 2.661285 + 118 V 2.386288 2.433175 + 119 V 2.386288 2.433175 + 120 (SGG)--V 2.401558 2.875917 + 121 (PHIG)--V 2.404293 2.561190 + 122 (PHIG)--V 2.404293 2.561190 + 123 (SGU)--V 2.412716 3.025996 + 124 (DLTG)--V 2.415065 2.644162 + 125 (DLTG)--V 2.415065 2.644162 + 126 (PIG)--V 2.505868 3.382870 + 127 (PIG)--V 2.505868 3.382870 + 128 (DLTU)--V 2.608475 2.921621 + 129 (DLTU)--V 2.608475 2.921621 + 130 (PIU)--V 2.663287 3.018238 + 131 (PIU)--V 2.663287 3.018238 + 132 (PHIU)--V 2.717717 2.804988 + 133 (PHIU)--V 2.717717 2.804988 + 134 (SGU)--V 2.773314 3.806432 + 135 (SGG)--V 2.795761 3.526458 + 136 (SGG)--V 2.924557 4.146345 + 137 (PIG)--V 3.064625 3.315388 + 138 (PIG)--V 3.064625 3.315388 + 139 (SGU)--V 3.079468 4.010180 + 140 (DLTG)--V 3.173259 3.412883 + 141 (DLTG)--V 3.173259 3.412883 + 142 (SGU)--V 3.353445 3.751711 + 143 (PHIG)--V 3.360521 3.470924 + 144 (PHIG)--V 3.360521 3.470924 + 145 (PIU)--V 3.508706 4.258283 + 146 (PIU)--V 3.508706 4.258283 + 147 (PIU)--V 3.708744 4.198794 + 148 (PIU)--V 3.708744 4.198794 + 149 (DLTU)--V 3.811764 4.039207 + 150 (DLTU)--V 3.811764 4.039207 + 151 (SGU)--V 3.863259 4.602725 + 152 (PIG)--V 3.895733 4.400034 + 153 (PIG)--V 3.895733 4.400034 + 154 (SGG)--V 3.978006 4.502980 + 155 (DLTG)--V 4.033588 4.178202 + 156 (DLTG)--V 4.033588 4.178202 + 157 (SGG)--V 4.109928 5.141657 + 158 (DLTU)--V 4.115621 4.583333 + 159 (DLTU)--V 4.115621 4.583333 + 160 (PIG)--V 4.255804 4.959023 + 161 (PIG)--V 4.255804 4.959023 + 162 (SGU)--V 4.393276 5.663954 + 163 (SGG)--V 4.450528 6.104777 + 164 (PIU)--V 4.841810 5.319978 + 165 (PIU)--V 4.841810 5.319978 + 166 (SGU)--V 4.987646 6.615668 + 167 (PIG)--V 5.026588 5.347813 + 168 (PIG)--V 5.026588 5.347813 + 169 (SGG)--V 5.091260 7.156695 + 170 (SGU)--V 5.587621 6.735390 + 171 (PHIU)--V 5.731523 6.218692 + 172 (PHIU)--V 5.731523 6.218692 + 173 (DLTG)--V 5.819423 6.720896 + 174 (DLTG)--V 5.819423 6.720896 + 175 V 5.862815 6.309623 + 176 V 5.862815 6.309623 + 177 (PIU)--V 5.993988 8.001363 + 178 (PIU)--V 5.993988 8.001363 + 179 (DLTU)--V 5.998445 6.659806 + 180 (DLTU)--V 5.998445 6.659806 + 181 (SGG)--V 6.115203 7.268689 + 182 V 6.174596 6.634209 + 183 V 6.174596 6.634209 + 184 (PIU)--V 6.273449 7.286391 + 185 (PIU)--V 6.273449 7.286391 + 186 (PHIG)--V 6.323574 6.902033 + 187 (PHIG)--V 6.323574 6.902033 + 188 (DLTG)--V 6.326483 7.046440 + 189 (DLTG)--V 6.326483 7.046440 + 190 (PIG)--V 6.465478 7.912988 + 191 (PIG)--V 6.465478 7.912988 + 192 (PHIU)--V 6.483921 7.282037 + 193 (PHIU)--V 6.483921 7.282037 + 194 (DLTG)--V 6.706180 8.401493 + 195 (DLTG)--V 6.706180 8.401493 + 196 (SGU)--V 6.793620 7.850211 + 197 (PIG)--V 6.810619 10.226315 + 198 (PIG)--V 6.810619 10.226315 + 199 (PHIU)--V 6.818314 7.308769 + 200 (PHIU)--V 6.818314 7.308769 + 201 (PHIG)--V 6.831040 7.463023 + 202 (PHIG)--V 6.831040 7.463023 + 203 (PIU)--V 6.921751 10.390542 + 204 (PIU)--V 6.921751 10.390542 + 205 (SGG)--V 6.959087 8.054105 + 206 (PHIG)--V 7.227631 7.822728 + 207 (PHIG)--V 7.227631 7.822728 + 208 (DLTU)--V 7.304511 8.615539 + 209 (DLTU)--V 7.304511 8.615539 + 210 (SGU)--V 7.622127 9.934166 + 211 (SGG)--V 7.906408 10.389669 + 212 (DLTU)--V 7.949778 9.095353 + 213 (DLTU)--V 7.949778 9.095353 + 214 (PIG)--V 8.074954 9.797549 + 215 (PIG)--V 8.074954 9.797549 + 216 (DLTG)--V 8.242944 8.803092 + 217 (DLTG)--V 8.242944 8.803092 + 218 (PIG)--V 8.291165 8.943655 + 219 (PIG)--V 8.291165 8.943655 + 220 (PIU)--V 8.328610 9.240247 + 221 (PIU)--V 8.328610 9.240247 + 222 (SGU)--V 8.416733 10.732743 + 223 (SGG)--V 8.573544 10.028014 + 224 (PIU)--V 8.597938 9.777086 + 225 (PIU)--V 8.597938 9.777086 + 226 (DLTU)--V 8.936617 9.625354 + 227 (DLTU)--V 8.936617 9.625354 + 228 (SGU)--V 8.997905 9.948760 + 229 (DLTG)--V 9.388979 9.936953 + 230 (DLTG)--V 9.388979 9.936953 + 231 (DLTU)--V 9.508344 10.107945 + 232 (DLTU)--V 9.508344 10.107945 + 233 (SGU)--V 9.639544 11.549130 + 234 (PIU)--V 9.745741 10.457642 + 235 (PIU)--V 9.745741 10.457642 + 236 (SGG)--V 9.768731 11.229766 + 237 (PIG)--V 9.809648 11.010420 + 238 (PIG)--V 9.809648 11.010420 + 239 (PIG)--V 10.583880 11.775280 + 240 (PIG)--V 10.583880 11.775280 + 241 (SGU)--V 10.779648 13.340441 + 242 (SGG)--V 10.916275 13.516575 + 243 (PIU)--V 11.898204 13.128337 + 244 (PIU)--V 11.898204 13.128337 + 245 (SGG)--V 11.908401 15.046803 + 246 (SGU)--V 11.969724 13.394926 + 247 (PIG)--V 12.235189 13.372551 + 248 (PIG)--V 12.235189 13.372551 + 249 (SGG)--V 13.862764 16.546786 + 250 (SGU)--V 14.581954 18.702240 + 251 (SGG)--V 25.202890 56.195449 + 252 (SGU)--V 28.244380 60.872126 + Total kinetic energy from orbitals= 7.672262391658D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 15:51:30 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\C2H2\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprin + t\\G2\\0,1\C\C,1,1.1989086\X,2,1.,1,90.\H,2,1.06216907,3,90.,1,180.,0\ + X,1,1.,2,90.,3,180.,0\H,1,1.06216907,5,90.,2,180.,0\\Version=ES64L-G09 + RevD.01\State=1-SGG\HF=-76.8549327\MP2=-77.2421574\MP3=-77.2507212\PUH + F=-76.8549327\PMP2-0=-77.2421574\MP4SDQ=-77.2520949\CCSD=-77.2521021\C + CSD(T)=-77.270586\RMSD=8.291e-09\PG=D*H [C*(H1C1.C1H1)]\\@ + + + MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE + Job cpu time: 0 days 0 hours 40 minutes 24.5 seconds. + File lengths (MBytes): RWF= 1445 Int= 0 D2E= 0 Chk= 6 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 15:51:30 2019. diff --git a/G09/Small_core/Molecules/avqz/C2H2.xyz b/G09/Small_core/Molecules/avqz/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/G09/Small_core/Molecules/avqz/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Small_core/Molecules/avqz/C2H4.inp b/G09/Small_core/Molecules/avqz/C2H4.inp new file mode 100644 index 0000000..abd71fa --- /dev/null +++ b/G09/Small_core/Molecules/avqz/C2H4.inp @@ -0,0 +1,15 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Small_core/Molecules/avqz/C2H4.out b/G09/Small_core/Molecules/avqz/C2H4.out new file mode 100644 index 0000000..f9b7477 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/C2H4.out @@ -0,0 +1,61979 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H4.inp + Output=C2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43354/Gau-7325.inp" -scrdir="/mnt/beegfs/tmpdir/43354/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7326. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 15:51:30 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 RCC + H 1 RCH 2 HCC + H 1 RCH 2 HCC 3 180. 0 + H 2 RCH 1 HCC 3 0. 0 + H 2 RCH 1 HCC 3 180. 0 + Variables: + RCC 1.32719 + RCH 1.08577 + HCC 121.95018 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 15:51:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.327189 + 3 1 0 0.921289 0.000000 -0.574572 + 4 1 0 -0.921289 0.000000 -0.574572 + 5 1 0 0.921289 0.000000 1.901761 + 6 1 0 -0.921289 0.000000 1.901761 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327189 0.000000 + 3 H 1.085775 2.113165 0.000000 + 4 H 1.085775 2.113165 1.842578 0.000000 + 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 + 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 + 6 + 6 H 0.000000 + Stoichiometry C2H4 + Framework group D2H[C2"(C.C),SG(H4)] + Deg. of freedom 3 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.663594 + 2 6 0 0.000000 0.000000 -0.663594 + 3 1 0 0.000000 0.921289 1.238166 + 4 1 0 0.000000 -0.921289 1.238166 + 5 1 0 0.000000 0.921289 -1.238166 + 6 1 0 0.000000 -0.921289 -1.238166 + --------------------------------------------------------------------- + Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 + Leave Link 202 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 140 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 + 0.3398000000D+05 0.1468124114D-03 + 0.5089000000D+04 0.1116460016D-02 + 0.1157000000D+04 0.5890887108D-02 + 0.3266000000D+03 0.2421725547D-01 + 0.1061000000D+03 0.8317163879D-01 + 0.3811000000D+02 0.2205684777D+00 + 0.1475000000D+02 0.4287314969D+00 + 0.6035000000D+01 0.3643614225D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 + 0.5089000000D+04 -0.1002265364D-04 + 0.3266000000D+03 -0.4365894368D-03 + 0.1061000000D+03 -0.1932312730D-02 + 0.3811000000D+02 -0.2148394772D-01 + 0.1475000000D+02 -0.9030916566D-01 + 0.6035000000D+01 -0.4187915117D+00 + 0.2530000000D+01 -0.5318019058D+00 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 + 0.7355000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 + 0.2905000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.254011736008 + 0.1111000000D+00 0.1000000000D+01 + Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.254011736008 + 0.4145000000D-01 0.1000000000D+01 + Atom C1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008 + 0.3451000000D+02 0.3168785521D-01 + 0.7915000000D+01 0.2128943073D+00 + 0.2368000000D+01 0.8395867520D+00 + Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.254011736008 + 0.8132000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.254011736008 + 0.2890000000D+00 0.1000000000D+01 + Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.254011736008 + 0.1007000000D+00 0.1000000000D+01 + Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.254011736008 + 0.3218000000D-01 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.254011736008 + 0.1848000000D+01 0.1000000000D+01 + Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.254011736008 + 0.6490000000D+00 0.1000000000D+01 + Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.254011736008 + 0.2280000000D+00 0.1000000000D+01 + Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.254011736008 + 0.7660000000D-01 0.1000000000D+01 + Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.254011736008 + 0.1419000000D+01 0.1000000000D+01 + Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.254011736008 + 0.4850000000D+00 0.1000000000D+01 + Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.254011736008 + 0.1870000000D+00 0.1000000000D+01 + Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.254011736008 + 0.1011000000D+01 0.1000000000D+01 + Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.254011736008 + 0.4240000000D+00 0.1000000000D+01 + Atom C2 Shell 21 S 8 bf 81 - 81 0.000000000000 0.000000000000 -1.254011736008 + 0.3398000000D+05 0.1468124114D-03 + 0.5089000000D+04 0.1116460016D-02 + 0.1157000000D+04 0.5890887108D-02 + 0.3266000000D+03 0.2421725547D-01 + 0.1061000000D+03 0.8317163879D-01 + 0.3811000000D+02 0.2205684777D+00 + 0.1475000000D+02 0.4287314969D+00 + 0.6035000000D+01 0.3643614225D+00 + Atom C2 Shell 22 S 7 bf 82 - 82 0.000000000000 0.000000000000 -1.254011736008 + 0.5089000000D+04 -0.1002265364D-04 + 0.3266000000D+03 -0.4365894368D-03 + 0.1061000000D+03 -0.1932312730D-02 + 0.3811000000D+02 -0.2148394772D-01 + 0.1475000000D+02 -0.9030916566D-01 + 0.6035000000D+01 -0.4187915117D+00 + 0.2530000000D+01 -0.5318019058D+00 + Atom C2 Shell 23 S 1 bf 83 - 83 0.000000000000 0.000000000000 -1.254011736008 + 0.7355000000D+00 0.1000000000D+01 + Atom C2 Shell 24 S 1 bf 84 - 84 0.000000000000 0.000000000000 -1.254011736008 + 0.2905000000D+00 0.1000000000D+01 + Atom C2 Shell 25 S 1 bf 85 - 85 0.000000000000 0.000000000000 -1.254011736008 + 0.1111000000D+00 0.1000000000D+01 + Atom C2 Shell 26 S 1 bf 86 - 86 0.000000000000 0.000000000000 -1.254011736008 + 0.4145000000D-01 0.1000000000D+01 + Atom C2 Shell 27 P 3 bf 87 - 89 0.000000000000 0.000000000000 -1.254011736008 + 0.3451000000D+02 0.3168785521D-01 + 0.7915000000D+01 0.2128943073D+00 + 0.2368000000D+01 0.8395867520D+00 + Atom C2 Shell 28 P 1 bf 90 - 92 0.000000000000 0.000000000000 -1.254011736008 + 0.8132000000D+00 0.1000000000D+01 + Atom C2 Shell 29 P 1 bf 93 - 95 0.000000000000 0.000000000000 -1.254011736008 + 0.2890000000D+00 0.1000000000D+01 + Atom C2 Shell 30 P 1 bf 96 - 98 0.000000000000 0.000000000000 -1.254011736008 + 0.1007000000D+00 0.1000000000D+01 + Atom C2 Shell 31 P 1 bf 99 - 101 0.000000000000 0.000000000000 -1.254011736008 + 0.3218000000D-01 0.1000000000D+01 + Atom C2 Shell 32 D 1 bf 102 - 106 0.000000000000 0.000000000000 -1.254011736008 + 0.1848000000D+01 0.1000000000D+01 + Atom C2 Shell 33 D 1 bf 107 - 111 0.000000000000 0.000000000000 -1.254011736008 + 0.6490000000D+00 0.1000000000D+01 + Atom C2 Shell 34 D 1 bf 112 - 116 0.000000000000 0.000000000000 -1.254011736008 + 0.2280000000D+00 0.1000000000D+01 + Atom C2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 -1.254011736008 + 0.7660000000D-01 0.1000000000D+01 + Atom C2 Shell 36 F 1 bf 122 - 128 0.000000000000 0.000000000000 -1.254011736008 + 0.1419000000D+01 0.1000000000D+01 + Atom C2 Shell 37 F 1 bf 129 - 135 0.000000000000 0.000000000000 -1.254011736008 + 0.4850000000D+00 0.1000000000D+01 + Atom C2 Shell 38 F 1 bf 136 - 142 0.000000000000 0.000000000000 -1.254011736008 + 0.1870000000D+00 0.1000000000D+01 + Atom C2 Shell 39 G 1 bf 143 - 151 0.000000000000 0.000000000000 -1.254011736008 + 0.1011000000D+01 0.1000000000D+01 + Atom C2 Shell 40 G 1 bf 152 - 160 0.000000000000 0.000000000000 -1.254011736008 + 0.4240000000D+00 0.1000000000D+01 + Atom H3 Shell 41 S 3 bf 161 - 161 0.000000000000 1.740983911482 2.339795424280 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H3 Shell 42 S 1 bf 162 - 162 0.000000000000 1.740983911482 2.339795424280 + 0.7977000000D+00 0.1000000000D+01 + Atom H3 Shell 43 S 1 bf 163 - 163 0.000000000000 1.740983911482 2.339795424280 + 0.2581000000D+00 0.1000000000D+01 + Atom H3 Shell 44 S 1 bf 164 - 164 0.000000000000 1.740983911482 2.339795424280 + 0.8989000000D-01 0.1000000000D+01 + Atom H3 Shell 45 S 1 bf 165 - 165 0.000000000000 1.740983911482 2.339795424280 + 0.2363000000D-01 0.1000000000D+01 + Atom H3 Shell 46 P 1 bf 166 - 168 0.000000000000 1.740983911482 2.339795424280 + 0.2292000000D+01 0.1000000000D+01 + Atom H3 Shell 47 P 1 bf 169 - 171 0.000000000000 1.740983911482 2.339795424280 + 0.8380000000D+00 0.1000000000D+01 + Atom H3 Shell 48 P 1 bf 172 - 174 0.000000000000 1.740983911482 2.339795424280 + 0.2920000000D+00 0.1000000000D+01 + Atom H3 Shell 49 P 1 bf 175 - 177 0.000000000000 1.740983911482 2.339795424280 + 0.8480000000D-01 0.1000000000D+01 + Atom H3 Shell 50 D 1 bf 178 - 182 0.000000000000 1.740983911482 2.339795424280 + 0.2062000000D+01 0.1000000000D+01 + Atom H3 Shell 51 D 1 bf 183 - 187 0.000000000000 1.740983911482 2.339795424280 + 0.6620000000D+00 0.1000000000D+01 + Atom H3 Shell 52 D 1 bf 188 - 192 0.000000000000 1.740983911482 2.339795424280 + 0.1900000000D+00 0.1000000000D+01 + Atom H3 Shell 53 F 1 bf 193 - 199 0.000000000000 1.740983911482 2.339795424280 + 0.1397000000D+01 0.1000000000D+01 + Atom H3 Shell 54 F 1 bf 200 - 206 0.000000000000 1.740983911482 2.339795424280 + 0.3600000000D+00 0.1000000000D+01 + Atom H4 Shell 55 S 3 bf 207 - 207 0.000000000000 -1.740983911482 2.339795424280 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H4 Shell 56 S 1 bf 208 - 208 0.000000000000 -1.740983911482 2.339795424280 + 0.7977000000D+00 0.1000000000D+01 + Atom H4 Shell 57 S 1 bf 209 - 209 0.000000000000 -1.740983911482 2.339795424280 + 0.2581000000D+00 0.1000000000D+01 + Atom H4 Shell 58 S 1 bf 210 - 210 0.000000000000 -1.740983911482 2.339795424280 + 0.8989000000D-01 0.1000000000D+01 + Atom H4 Shell 59 S 1 bf 211 - 211 0.000000000000 -1.740983911482 2.339795424280 + 0.2363000000D-01 0.1000000000D+01 + Atom H4 Shell 60 P 1 bf 212 - 214 0.000000000000 -1.740983911482 2.339795424280 + 0.2292000000D+01 0.1000000000D+01 + Atom H4 Shell 61 P 1 bf 215 - 217 0.000000000000 -1.740983911482 2.339795424280 + 0.8380000000D+00 0.1000000000D+01 + Atom H4 Shell 62 P 1 bf 218 - 220 0.000000000000 -1.740983911482 2.339795424280 + 0.2920000000D+00 0.1000000000D+01 + Atom H4 Shell 63 P 1 bf 221 - 223 0.000000000000 -1.740983911482 2.339795424280 + 0.8480000000D-01 0.1000000000D+01 + Atom H4 Shell 64 D 1 bf 224 - 228 0.000000000000 -1.740983911482 2.339795424280 + 0.2062000000D+01 0.1000000000D+01 + Atom H4 Shell 65 D 1 bf 229 - 233 0.000000000000 -1.740983911482 2.339795424280 + 0.6620000000D+00 0.1000000000D+01 + Atom H4 Shell 66 D 1 bf 234 - 238 0.000000000000 -1.740983911482 2.339795424280 + 0.1900000000D+00 0.1000000000D+01 + Atom H4 Shell 67 F 1 bf 239 - 245 0.000000000000 -1.740983911482 2.339795424280 + 0.1397000000D+01 0.1000000000D+01 + Atom H4 Shell 68 F 1 bf 246 - 252 0.000000000000 -1.740983911482 2.339795424280 + 0.3600000000D+00 0.1000000000D+01 + Atom H5 Shell 69 S 3 bf 253 - 253 0.000000000000 1.740983911482 -2.339795424280 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H5 Shell 70 S 1 bf 254 - 254 0.000000000000 1.740983911482 -2.339795424280 + 0.7977000000D+00 0.1000000000D+01 + Atom H5 Shell 71 S 1 bf 255 - 255 0.000000000000 1.740983911482 -2.339795424280 + 0.2581000000D+00 0.1000000000D+01 + Atom H5 Shell 72 S 1 bf 256 - 256 0.000000000000 1.740983911482 -2.339795424280 + 0.8989000000D-01 0.1000000000D+01 + Atom H5 Shell 73 S 1 bf 257 - 257 0.000000000000 1.740983911482 -2.339795424280 + 0.2363000000D-01 0.1000000000D+01 + Atom H5 Shell 74 P 1 bf 258 - 260 0.000000000000 1.740983911482 -2.339795424280 + 0.2292000000D+01 0.1000000000D+01 + Atom H5 Shell 75 P 1 bf 261 - 263 0.000000000000 1.740983911482 -2.339795424280 + 0.8380000000D+00 0.1000000000D+01 + Atom H5 Shell 76 P 1 bf 264 - 266 0.000000000000 1.740983911482 -2.339795424280 + 0.2920000000D+00 0.1000000000D+01 + Atom H5 Shell 77 P 1 bf 267 - 269 0.000000000000 1.740983911482 -2.339795424280 + 0.8480000000D-01 0.1000000000D+01 + Atom H5 Shell 78 D 1 bf 270 - 274 0.000000000000 1.740983911482 -2.339795424280 + 0.2062000000D+01 0.1000000000D+01 + Atom H5 Shell 79 D 1 bf 275 - 279 0.000000000000 1.740983911482 -2.339795424280 + 0.6620000000D+00 0.1000000000D+01 + Atom H5 Shell 80 D 1 bf 280 - 284 0.000000000000 1.740983911482 -2.339795424280 + 0.1900000000D+00 0.1000000000D+01 + Atom H5 Shell 81 F 1 bf 285 - 291 0.000000000000 1.740983911482 -2.339795424280 + 0.1397000000D+01 0.1000000000D+01 + Atom H5 Shell 82 F 1 bf 292 - 298 0.000000000000 1.740983911482 -2.339795424280 + 0.3600000000D+00 0.1000000000D+01 + Atom H6 Shell 83 S 3 bf 299 - 299 0.000000000000 -1.740983911482 -2.339795424280 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H6 Shell 84 S 1 bf 300 - 300 0.000000000000 -1.740983911482 -2.339795424280 + 0.7977000000D+00 0.1000000000D+01 + Atom H6 Shell 85 S 1 bf 301 - 301 0.000000000000 -1.740983911482 -2.339795424280 + 0.2581000000D+00 0.1000000000D+01 + Atom H6 Shell 86 S 1 bf 302 - 302 0.000000000000 -1.740983911482 -2.339795424280 + 0.8989000000D-01 0.1000000000D+01 + Atom H6 Shell 87 S 1 bf 303 - 303 0.000000000000 -1.740983911482 -2.339795424280 + 0.2363000000D-01 0.1000000000D+01 + Atom H6 Shell 88 P 1 bf 304 - 306 0.000000000000 -1.740983911482 -2.339795424280 + 0.2292000000D+01 0.1000000000D+01 + Atom H6 Shell 89 P 1 bf 307 - 309 0.000000000000 -1.740983911482 -2.339795424280 + 0.8380000000D+00 0.1000000000D+01 + Atom H6 Shell 90 P 1 bf 310 - 312 0.000000000000 -1.740983911482 -2.339795424280 + 0.2920000000D+00 0.1000000000D+01 + Atom H6 Shell 91 P 1 bf 313 - 315 0.000000000000 -1.740983911482 -2.339795424280 + 0.8480000000D-01 0.1000000000D+01 + Atom H6 Shell 92 D 1 bf 316 - 320 0.000000000000 -1.740983911482 -2.339795424280 + 0.2062000000D+01 0.1000000000D+01 + Atom H6 Shell 93 D 1 bf 321 - 325 0.000000000000 -1.740983911482 -2.339795424280 + 0.6620000000D+00 0.1000000000D+01 + Atom H6 Shell 94 D 1 bf 326 - 330 0.000000000000 -1.740983911482 -2.339795424280 + 0.1900000000D+00 0.1000000000D+01 + Atom H6 Shell 95 F 1 bf 331 - 337 0.000000000000 -1.740983911482 -2.339795424280 + 0.1397000000D+01 0.1000000000D+01 + Atom H6 Shell 96 F 1 bf 338 - 344 0.000000000000 -1.740983911482 -2.339795424280 + 0.3600000000D+00 0.1000000000D+01 + There are 81 symmetry adapted cartesian basis functions of AG symmetry. + There are 31 symmetry adapted cartesian basis functions of B1G symmetry. + There are 42 symmetry adapted cartesian basis functions of B2G symmetry. + There are 61 symmetry adapted cartesian basis functions of B3G symmetry. + There are 31 symmetry adapted cartesian basis functions of AU symmetry. + There are 81 symmetry adapted cartesian basis functions of B1U symmetry. + There are 61 symmetry adapted cartesian basis functions of B2U symmetry. + There are 42 symmetry adapted cartesian basis functions of B3U symmetry. + There are 61 symmetry adapted basis functions of AG symmetry. + There are 27 symmetry adapted basis functions of B1G symmetry. + There are 35 symmetry adapted basis functions of B2G symmetry. + There are 49 symmetry adapted basis functions of B3G symmetry. + There are 27 symmetry adapted basis functions of AU symmetry. + There are 61 symmetry adapted basis functions of B1U symmetry. + There are 49 symmetry adapted basis functions of B2U symmetry. + There are 35 symmetry adapted basis functions of B3U symmetry. + 344 basis functions, 476 primitive gaussians, 430 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 33.4056044609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 344 RedAO= T EigKep= 2.42D-06 NBF= 61 27 35 49 27 61 49 35 + NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 61 27 35 49 27 61 49 35 + Leave Link 302 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.36D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -78.2686375099661 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3U) (AG) (B3G) (AG) (B2U) + (B2G) (B1U) (AG) (B1G) (B1U) (B3G) (B2U) (AG) + (B1U) (B3U) (B1U) (AU) (B2U) (B3G) (B2G) (B3U) + (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1G) (B3G) + (B2G) (AG) (B1U) (B3U) (B1U) (AG) (B1U) (AU) (B3G) + (AG) (B1G) (B2G) (B2U) (AU) (B2U) (B1U) (B3U) + (B1U) (AG) (B2U) (B3U) (AG) (B3G) (B2G) (AG) (B3G) + (B1U) (B1G) (B2U) (B2G) (B1G) (B2U) (B1U) (B3G) + (B3U) (AU) (B1U) (AG) (B3G) (AG) (AU) (B3U) (B1U) + (AG) (B3G) (B2U) (B2G) (B3G) (B3U) (B2G) (AG) + (B2U) (B1U) (B3U) (B1G) (B1U) (AG) (B2U) (B2G) + (AU) (B3G) (B1U) (AG) (B3G) (B1U) (B1G) (B2U) + (B1U) (B2U) (AU) (B2G) (B3U) (AG) (B3G) (AG) (B1U) + (B1G) (AG) (B1G) (B3U) (B2U) (B3G) (B2G) (B2U) + (AU) (B1U) (B3G) (B1G) (AG) (B3U) (AG) (AU) (B3U) + (B2G) (B1U) (B2G) (B1U) (B2U) (B2U) (B3G) (AG) + (B3G) (B2G) (AG) (B2U) (B3U) (B1U) (B2U) (AG) + (AU) (B1G) (B3G) (B3U) (B1U) (B2G) (B2U) (B1U) + (B3U) (B1G) (AU) (AG) (B3U) (B1U) (B3G) (AU) (AG) + (B2U) (B1U) (B3G) (B2G) (B1G) (B3G) (AG) (AU) + (AG) (B2U) (B2G) (B1U) (B1G) (AG) (B3G) (B1U) + (B2G) (B3G) (AG) (B1U) (B3U) (B2U) (B1G) (B2U) + (AG) (B1U) (B3G) (AU) (B3U) (B2U) (B3U) (B2G) + (B2U) (B3G) (B1U) (B2G) (AU) (AG) (B1U) (B3G) + (AG) (B1G) (B1U) (B2U) (AU) (B3G) (B1G) (AG) (B2G) + (B1U) (B2G) (B3G) (B3U) (B1U) (B2U) (AG) (AU) + (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B3U) (B1G) + (AG) (B3U) (B2U) (B1G) (AG) (B2G) (AG) (B3U) (AU) + (B2U) (B1G) (B2G) (B3G) (B1U) (B2U) (B3U) (AU) + (B2G) (AG) (B1U) (B3G) (B3U) (B1U) (B2U) (B1G) + (AG) (AG) (AU) (B3G) (B2G) (B2U) (B3U) (AG) (B1U) + (AG) (B2U) (B3G) (B2G) (B1U) (B3U) (AU) (B3G) + (B1G) (B2U) (AU) (B1U) (B2G) (B3G) (B1U) (B2G) + (B3U) (AG) (B1U) (B3G) (B1G) (B1U) (B1G) (B2U) + (AU) (B3U) (AG) (B2U) (AG) (B1U) (B2G) (B2U) (B3G) + (B3G) (B1U) (B2G) (AG) (AU) (B3U) (B2U) (B1G) + (B2G) (B3G) (AG) (B1G) (AU) (B1U) (B3G) (B3U) + (AG) (AU) (B1U) (B2G) (B2U) (B2U) (B1U) (B3U) + (B1G) (AG) (B3G) (B1U) (AU) (AG) (B2G) (B3G) (B2U) + (AG) (B1U) (B2U) (B3G) (B3G) (B1U) (AG) (B1U) + (B2U) (B3G) (B1U) (AG) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Fri Apr 5 15:51:32 2019, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 580594 IEndB= 580594 NGot= 33554432 MDV= 33175809 + LenX= 33175809 LenY= 32990468 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -77.9124225256387 + DIIS: error= 5.22D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -77.9124225256387 IErMin= 1 ErrMin= 5.22D-02 + ErrMax= 5.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 2.36D-01 + IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.323 Goal= None Shift= 0.000 + GapD= 0.323 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.90D-04 MaxDP=5.25D-02 OVMax= 1.73D-01 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 4.11D-04 CP: 9.52D-01 + E= -77.9968070967809 Delta-E= -0.084384571142 Rises=F Damp=T + DIIS: error= 1.88D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -77.9968070967809 IErMin= 2 ErrMin= 1.88D-02 + ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-02 BMatP= 2.36D-01 + IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 + Coeff-Com: -0.606D+00 0.161D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.492D+00 0.149D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=3.89D-04 MaxDP=3.35D-02 DE=-8.44D-02 OVMax= 5.35D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 2.42D-04 CP: 9.30D-01 1.72D+00 + E= -78.0690036910255 Delta-E= -0.072196594245 Rises=F Damp=F + DIIS: error= 3.31D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0690036910255 IErMin= 3 ErrMin= 3.31D-03 + ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 4.50D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 + Coeff-Com: -0.387D-01 0.270D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.374D-01 0.261D-01 0.101D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=3.29D-05 MaxDP=1.94D-03 DE=-7.22D-02 OVMax= 7.43D-03 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 1.98D-05 CP: 9.29D-01 1.78D+00 1.05D+00 + E= -78.0693241077516 Delta-E= -0.000320416726 Rises=F Damp=F + DIIS: error= 5.30D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0693241077516 IErMin= 4 ErrMin= 5.30D-04 + ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 2.95D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 + Coeff-Com: 0.121D-01-0.178D-01-0.182D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.120D-01-0.177D-01-0.181D+00 0.119D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=9.09D-06 MaxDP=3.35D-04 DE=-3.20D-04 OVMax= 1.65D-03 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -78.0693409914584 Delta-E= -0.000016883707 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -78.0693409914584 IErMin= 1 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 3.13D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=9.09D-06 MaxDP=3.35D-04 DE=-1.69D-05 OVMax= 3.18D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.59D-06 CP: 1.00D+00 + E= -78.0693416653686 Delta-E= -0.000000673910 Rises=F Damp=F + DIIS: error= 4.24D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -78.0693416653686 IErMin= 2 ErrMin= 4.24D-05 + ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 3.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.460D+00 0.146D+01 + Coeff: -0.460D+00 0.146D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=8.39D-07 MaxDP=3.55D-05 DE=-6.74D-07 OVMax= 1.69D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.96D-07 CP: 1.00D+00 1.51D+00 + E= -78.0693417621285 Delta-E= -0.000000096760 Rises=F Damp=F + DIIS: error= 3.41D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0693417621285 IErMin= 3 ErrMin= 3.41D-06 + ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 3.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.547D-01 0.102D+00 0.953D+00 + Coeff: -0.547D-01 0.102D+00 0.953D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=6.24D-08 MaxDP=3.26D-06 DE=-9.68D-08 OVMax= 1.51D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.23D-08 CP: 1.00D+00 1.54D+00 1.09D+00 + E= -78.0693417628893 Delta-E= -0.000000000761 Rises=F Damp=F + DIIS: error= 9.81D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0693417628893 IErMin= 4 ErrMin= 9.81D-07 + ErrMax= 9.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 3.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-02-0.317D-01 0.119D+00 0.905D+00 + Coeff: 0.743D-02-0.317D-01 0.119D+00 0.905D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=2.09D-08 MaxDP=1.03D-06 DE=-7.61D-10 OVMax= 2.94D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.27D-08 CP: 1.00D+00 1.54D+00 1.16D+00 1.21D+00 + E= -78.0693417629533 Delta-E= -0.000000000064 Rises=F Damp=F + DIIS: error= 5.36D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -78.0693417629533 IErMin= 5 ErrMin= 5.36D-07 + ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 3.42D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.614D-02-0.984D-02-0.127D+00-0.162D+00 0.129D+01 + Coeff: 0.614D-02-0.984D-02-0.127D+00-0.162D+00 0.129D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=4.12D-07 DE=-6.40D-11 OVMax= 3.02D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.93D-09 CP: 1.00D+00 1.54D+00 1.19D+00 1.40D+00 1.39D+00 + E= -78.0693417629633 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.53D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -78.0693417629633 IErMin= 6 ErrMin= 3.53D-08 + ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-14 BMatP= 3.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-02 0.302D-02 0.292D-01 0.118D-01-0.292D+00 0.125D+01 + Coeff: -0.167D-02 0.302D-02 0.292D-01 0.118D-01-0.292D+00 0.125D+01 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=1.02D-09 MaxDP=5.07D-08 DE=-9.98D-12 OVMax= 3.13D-07 + + SCF Done: E(ROHF) = -78.0693417630 A.U. after 10 cycles + NFock= 10 Conv=0.10D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.794600936365D+01 PE=-2.480883504360D+02 EE= 5.866739484841D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 15:59:49 2019, MaxMem= 33554432 cpu: 495.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 344 + NBasis= 344 NAE= 8 NBE= 8 NFC= 0 NFV= 0 + NROrb= 344 NOA= 8 NOB= 8 NVA= 336 NVB= 336 + + **** Warning!!: The largest alpha MO coefficient is 0.10869090D+03 + + + **** Warning!!: The largest beta MO coefficient is 0.10869090D+03 + + Singles contribution to E2= -0.2164069313D-14 + Leave Link 801 at Fri Apr 5 16:00:36 2019, MaxMem= 33554432 cpu: 46.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 30110370 + LASXX= 20337733 LTotXX= 20337733 LenRXX= 40898469 + LTotAB= 20560736 MaxLAS= 83195712 LenRXY= 0 + NonZer= 61236202 LenScr= 93061120 LnRSAI= 83195712 + LnScr1= 126877696 LExtra= 0 Total= 344032997 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 30110370 + LASXX= 20337733 LTotXX= 20337733 LenRXX= 39928379 + LTotAB= 19590646 MaxLAS= 83195712 LenRXY= 0 + NonZer= 60266112 LenScr= 91553792 LnRSAI= 83195712 + LnScr1= 126877696 LExtra= 0 Total= 341555579 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1302770782D-01 E2= -0.4066569332D-01 + alpha-beta T2 = 0.9177803871D-01 E2= -0.3338931796D+00 + beta-beta T2 = 0.1302770782D-01 E2= -0.4066569332D-01 + ANorm= 0.1057276432D+01 + E2 = -0.4152245662D+00 EUMP2 = -0.78484566329176D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78069341763D+02 E(PMP2)= -0.78484566329D+02 + Leave Link 804 at Fri Apr 5 16:06:12 2019, MaxMem= 33554432 cpu: 320.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Would need an additional 1948833961 words for in-memory AO integral storage. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 92 IRICut= 115 DoRegI=T DoRafI=T ISym2E=-1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 92 NMatS0= 0 NMatT0= 46 NMatD0= 92 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + MP4(R+Q)= 0.31017241D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.5228603D-02 conv= 1.00D-05. + RLE energy= -0.4050391843 + E3= -0.20575731D-01 EROMP3= -0.78505142060D+02 + E4(SDQ)= -0.13451683D-02 ROMP4(SDQ)= -0.78506487228D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.40478306 E(Corr)= -78.474124819 + NORM(A)= 0.10531768D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 3.8210754D-01 conv= 1.00D-05. + RLE energy= -0.4120839880 + DE(Corr)= -0.42501282 E(CORR)= -78.494354586 Delta=-2.02D-02 + NORM(A)= 0.10557951D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 2.8181594D-01 conv= 1.00D-05. + RLE energy= -0.4227870149 + DE(Corr)= -0.42837557 E(CORR)= -78.497717335 Delta=-3.36D-03 + NORM(A)= 0.10605587D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 1.8155115D-01 conv= 1.00D-05. + RLE energy= -0.4349584644 + DE(Corr)= -0.43133401 E(CORR)= -78.500675772 Delta=-2.96D-03 + NORM(A)= 0.10681050D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 2.8615975D-02 conv= 1.00D-05. + RLE energy= -0.4375112019 + DE(Corr)= -0.43633508 E(CORR)= -78.505676838 Delta=-5.00D-03 + NORM(A)= 0.10700585D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 5.0403711D-03 conv= 1.00D-05. + RLE energy= -0.4372064679 + DE(Corr)= -0.43731208 E(CORR)= -78.506653840 Delta=-9.77D-04 + NORM(A)= 0.10699048D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 9.7355415D-04 conv= 1.00D-05. + RLE energy= -0.4372008811 + DE(Corr)= -0.43720039 E(CORR)= -78.506542153 Delta= 1.12D-04 + NORM(A)= 0.10699091D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 3.2201280D-04 conv= 1.00D-05. + RLE energy= -0.4372023321 + DE(Corr)= -0.43720336 E(CORR)= -78.506545124 Delta=-2.97D-06 + NORM(A)= 0.10699081D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 9.0990641D-05 conv= 1.00D-05. + RLE energy= -0.4372018220 + DE(Corr)= -0.43720180 E(CORR)= -78.506543563 Delta= 1.56D-06 + NORM(A)= 0.10699079D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 2.6095953D-05 conv= 1.00D-05. + RLE energy= -0.4372021267 + DE(Corr)= -0.43720204 E(CORR)= -78.506543800 Delta=-2.36D-07 + NORM(A)= 0.10699079D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFJK 2 times, MxPair= 92 + NAB= 64 NAA= 28 NBB= 28 NumPrc= 1. + DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92. + DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92. + Norm of the A-vectors is 7.3435920D-06 conv= 1.00D-05. + RLE energy= -0.4372019801 + DE(Corr)= -0.43720199 E(CORR)= -78.506543753 Delta= 4.68D-08 + NORM(A)= 0.10699078D+01 + CI/CC converged in 11 iterations to DelEn= 4.68D-08 Conv= 1.00D-07 ErrA1= 7.34D-06 Conv= 1.00D-05 + Largest amplitude= 8.14D-02 + Time for triples= 5734.03 seconds. + T4(CCSD)= -0.17621689D-01 + T5(CCSD)= 0.50596945D-03 + CCSD(T)= -0.78523659473D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 20:30:53 2019, MaxMem= 33554432 cpu: 9041.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (AG) (B1U) (B2U) (B3G) (B3U) (B2G) (AG) (B1U) + (AG) (B2U) (B3G) (B2G) (B1U) (AG) (B1G) (B2U) + (B1U) (AG) (AU) (B3U) (B1U) (B2U) (B3G) (B3U) + (B2G) (AG) (B3G) (B2U) (AG) (B2G) (B3G) (B1G) + (B1U) (AG) (B2U) (B1U) (B1U) (AU) (B3U) (AG) (B1U) + (AG) (B3G) (B2U) (B1G) (B2G) (AU) (B2U) (B1U) + (B3U) (AG) (B2U) (B3G) (AG) (B2G) (B3U) (B1U) + (B3G) (AG) (B1G) (B2U) (B2G) (B1U) (B2U) (B1G) + (B1U) (AU) (B1U) (B3G) (AG) (B3U) (B3G) (B1U) + (AU) (B3U) (AG) (B3G) (AG) (B2U) (B3G) (B2G) (B2U) + (B3U) (B2G) (AG) (B1U) (B1G) (B1U) (B2G) (AG) + (B2U) (B3U) (AU) (B3G) (B1U) (B3G) (B1G) (B1U) + (AG) (B2U) (B2U) (B1U) (B2G) (AU) (AG) (B3U) (AG) + (B3G) (B1G) (B1U) (AG) (B2G) (B2U) (B3U) (B3G) + (AU) (B1G) (B1U) (B2U) (B1G) (B3G) (AU) (B3U) + (AG) (B2G) (B1U) (B3G) (AG) (B2U) (B3U) (B1U) + (B3G) (B2G) (B2U) (AG) (B2U) (B1U) (AU) (B2G) + (AG) (B3U) (AG) (B3G) (B1G) (B1U) (B2U) (B3U) + (B1G) (B2G) (B2U) (B1U) (B3U) (AU) (B3G) (AG) + (B1U) (AU) (B3U) (B1U) (AG) (B2U) (B3G) (B2G) + (B1G) (B3G) (AG) (AU) (B2U) (AG) (B2G) (B1U) (AG) + (B1G) (B3G) (B1U) (B2G) (B3G) (B1U) (AG) (B3U) + (B2U) (B1G) (B2U) (B3G) (B1U) (AU) (AG) (B2U) + (B3U) (B3U) (B2G) (B2U) (B3G) (B1U) (AU) (B2G) + (B3G) (AG) (B1U) (AG) (B1G) (B1U) (AU) (B2U) (B1G) + (B3G) (AG) (B2G) (B2G) (B1U) (B3G) (B3U) (B1U) + (B2U) (AG) (AU) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) + (B3U) (B1G) (AG) (B2U) (B3U) (B1G) (AG) (B2G) + (AU) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (B3G) + (B2U) (AU) (B2G) (B1U) (B3U) (AG) (B3U) (B3G) + (B1G) (B2U) (AG) (B1U) (AU) (AG) (B3G) (B2G) (B3U) + (B2U) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2G) + (AU) (B3G) (B3U) (B2U) (B1G) (AU) (B2G) (B1U) + (B3G) (B3U) (B2G) (AG) (B1U) (B1U) (B1G) (B3G) + (B1U) (B1G) (B2U) (AU) (B3U) (AG) (B2G) (B2U) + (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AU) (B3U) + (AG) (B2G) (B2U) (B1G) (B2G) (B3G) (AG) (B1G) + (AU) (B1U) (B3U) (B3G) (AG) (AU) (B2G) (B1U) (B2U) + (B2U) (B1G) (B3U) (B1U) (AG) (B3G) (B1U) (AU) + (AG) (B2G) (B3G) (B2U) (AG) (B1U) (B3G) (B2U) + (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (AG) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -11.23092 -11.22915 -1.03490 -0.79243 -0.64167 + Alpha occ. eigenvalues -- -0.59099 -0.50487 -0.37886 + Alpha virt. eigenvalues -- 0.02923 0.03617 0.03833 0.05293 0.08114 + Alpha virt. eigenvalues -- 0.08252 0.08952 0.10545 0.13015 0.13064 + Alpha virt. eigenvalues -- 0.14574 0.15599 0.16155 0.17691 0.20068 + Alpha virt. eigenvalues -- 0.20935 0.23900 0.24678 0.25232 0.25300 + Alpha virt. eigenvalues -- 0.26751 0.27407 0.27857 0.30301 0.31718 + Alpha virt. eigenvalues -- 0.32170 0.32367 0.33553 0.34134 0.34327 + Alpha virt. eigenvalues -- 0.35858 0.35931 0.35984 0.37331 0.39552 + Alpha virt. eigenvalues -- 0.41209 0.44469 0.45252 0.46830 0.51548 + Alpha virt. eigenvalues -- 0.51622 0.53127 0.54056 0.56981 0.58441 + Alpha virt. eigenvalues -- 0.58955 0.61811 0.62139 0.62768 0.67923 + Alpha virt. eigenvalues -- 0.69263 0.69788 0.70539 0.71239 0.71645 + Alpha virt. eigenvalues -- 0.72202 0.72260 0.72811 0.73888 0.76654 + Alpha virt. eigenvalues -- 0.76922 0.79399 0.83249 0.83913 0.84956 + Alpha virt. eigenvalues -- 0.85060 0.85844 0.87396 0.87617 0.88410 + Alpha virt. eigenvalues -- 0.88777 0.95231 0.96732 0.98768 1.01174 + Alpha virt. eigenvalues -- 1.02092 1.03328 1.04706 1.08034 1.12633 + Alpha virt. eigenvalues -- 1.13159 1.18014 1.18406 1.19195 1.19544 + Alpha virt. eigenvalues -- 1.22971 1.23368 1.27922 1.29105 1.29762 + Alpha virt. eigenvalues -- 1.30157 1.31490 1.32877 1.33912 1.40740 + Alpha virt. eigenvalues -- 1.43904 1.45257 1.48068 1.49875 1.50079 + Alpha virt. eigenvalues -- 1.54207 1.54506 1.60396 1.60511 1.66175 + Alpha virt. eigenvalues -- 1.68076 1.71116 1.71791 1.72264 1.72662 + Alpha virt. eigenvalues -- 1.79734 1.80101 1.81096 1.82590 1.83505 + Alpha virt. eigenvalues -- 1.88157 1.88433 1.94607 1.95834 1.96380 + Alpha virt. eigenvalues -- 1.98242 1.99154 2.00017 2.01284 2.05258 + Alpha virt. eigenvalues -- 2.07202 2.07572 2.08139 2.08625 2.10166 + Alpha virt. eigenvalues -- 2.12060 2.12356 2.13699 2.13767 2.19888 + Alpha virt. eigenvalues -- 2.20242 2.25299 2.26256 2.27309 2.28091 + Alpha virt. eigenvalues -- 2.31805 2.35727 2.37546 2.38684 2.38792 + Alpha virt. eigenvalues -- 2.39986 2.41311 2.43387 2.44049 2.44721 + Alpha virt. eigenvalues -- 2.45106 2.48290 2.52579 2.52595 2.52982 + Alpha virt. eigenvalues -- 2.57567 2.64917 2.65081 2.69336 2.69594 + Alpha virt. eigenvalues -- 2.72196 2.72494 2.80450 2.81110 2.85662 + Alpha virt. eigenvalues -- 2.87638 2.89959 2.91534 2.95194 2.96236 + Alpha virt. eigenvalues -- 2.99642 3.02830 3.03302 3.05955 3.09735 + Alpha virt. eigenvalues -- 3.13815 3.18414 3.30565 3.30833 3.38309 + Alpha virt. eigenvalues -- 3.40208 3.46068 3.63547 3.63868 3.64993 + Alpha virt. eigenvalues -- 3.66727 3.69194 3.72290 3.73244 3.77258 + Alpha virt. eigenvalues -- 3.79326 3.83541 3.87717 3.88059 3.93968 + Alpha virt. eigenvalues -- 3.96944 4.00045 4.02383 4.04538 4.10191 + Alpha virt. eigenvalues -- 4.17737 4.19462 4.22525 4.26236 4.31310 + Alpha virt. eigenvalues -- 4.39355 4.39451 4.39737 4.48277 4.49593 + Alpha virt. eigenvalues -- 4.51211 4.56193 4.57953 4.66304 4.74932 + Alpha virt. eigenvalues -- 4.81572 4.86464 5.03308 5.08764 5.16870 + Alpha virt. eigenvalues -- 5.20705 5.42173 5.82474 5.85557 5.89586 + Alpha virt. eigenvalues -- 5.96707 5.98429 5.99044 6.02121 6.02638 + Alpha virt. eigenvalues -- 6.24944 6.26054 6.27932 6.30447 6.33614 + Alpha virt. eigenvalues -- 6.43905 6.45498 6.46058 6.50426 6.52377 + Alpha virt. eigenvalues -- 6.60261 6.62146 6.62210 6.65886 6.68639 + Alpha virt. eigenvalues -- 6.71260 6.75006 6.79954 6.84912 6.88184 + Alpha virt. eigenvalues -- 6.93844 6.97922 6.99635 7.00469 7.05722 + Alpha virt. eigenvalues -- 7.07852 7.11349 7.18230 7.24819 7.27910 + Alpha virt. eigenvalues -- 7.28646 7.30817 7.32746 7.43643 7.44900 + Alpha virt. eigenvalues -- 7.46474 7.61544 7.62662 7.74068 7.74931 + Alpha virt. eigenvalues -- 7.75943 7.85965 7.95894 7.98016 8.00046 + Alpha virt. eigenvalues -- 8.01197 8.14174 8.26176 8.29055 8.29947 + Alpha virt. eigenvalues -- 8.38531 8.41888 8.50386 8.57264 8.57525 + Alpha virt. eigenvalues -- 8.71466 8.72807 8.74546 8.80920 8.83353 + Alpha virt. eigenvalues -- 8.85259 8.90970 8.93440 9.04712 9.08443 + Alpha virt. eigenvalues -- 9.12503 9.13436 9.20323 9.26196 9.44379 + Alpha virt. eigenvalues -- 9.48030 9.52168 9.53211 9.63480 9.66696 + Alpha virt. eigenvalues -- 9.70900 9.74693 9.74988 9.81456 9.93559 + Alpha virt. eigenvalues -- 9.96854 9.97283 10.13177 10.21725 10.22354 + Alpha virt. eigenvalues -- 10.22692 10.27925 10.46658 10.51570 10.51948 + Alpha virt. eigenvalues -- 10.58400 10.67059 10.69713 10.86130 11.02336 + Alpha virt. eigenvalues -- 11.13783 11.41149 11.43513 11.72528 12.18584 + Alpha virt. eigenvalues -- 12.84490 12.99416 13.19090 13.60348 26.69184 + Alpha virt. eigenvalues -- 26.94948 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O + Eigenvalues -- -11.23092 -11.22915 -1.03490 -0.79243 -0.64167 + 1 1 C 1S 0.44286 0.44307 -0.09161 -0.06961 0.00000 + 2 2S -0.28772 -0.28797 0.14679 0.11318 0.00000 + 3 3S 0.01516 0.01405 0.15834 0.12564 0.00000 + 4 4S -0.00542 -0.00306 0.28354 0.23591 0.00000 + 5 5S -0.01072 -0.00713 0.16163 0.13330 0.00000 + 6 6S -0.00091 -0.00281 0.01208 0.02223 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.08342 + 9 7PZ 0.00027 0.00043 -0.03099 0.04234 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.15774 + 12 8PZ -0.00070 -0.00059 -0.05499 0.08158 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.21719 + 15 9PZ -0.00271 -0.00253 -0.04104 0.14641 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.11326 + 18 10PZ -0.00088 0.00016 -0.00847 0.04910 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00217 + 21 11PZ 0.00005 0.00034 -0.00191 0.00102 0.00000 + 22 12D 0 0.00009 0.00000 0.00456 -0.00105 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00233 + 25 12D+2 -0.00004 -0.00002 -0.00148 -0.00334 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00032 0.00084 0.01327 -0.00291 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00574 + 30 13D+2 0.00008 -0.00016 -0.00706 -0.01140 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00135 0.00079 0.02194 -0.03010 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.02951 + 35 14D+2 0.00203 0.00221 -0.01305 -0.04041 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00012 0.00004 0.00575 -0.01089 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.03413 + 40 15D+2 0.00043 0.00052 -0.00164 -0.01726 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00018 -0.00012 -0.00247 -0.00087 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00142 + 45 16F+2 -0.00005 -0.00004 -0.00133 -0.00171 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00096 + 49 17F 0 0.00028 -0.00064 -0.00811 -0.00143 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00358 + 52 17F+2 0.00013 -0.00049 -0.00359 -0.00424 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.00344 + 56 18F 0 0.00087 -0.00023 -0.00895 0.00461 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00563 + 59 18F+2 0.00064 -0.00047 -0.00618 0.00869 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00251 + 63 19G 0 0.00012 -0.00002 0.00061 -0.00048 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.00170 + 66 19G+2 0.00003 -0.00007 -0.00006 -0.00061 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.00048 + 70 19G+4 0.00001 0.00002 0.00035 0.00027 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00015 0.00030 0.00134 -0.00082 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.00221 + 75 20G+2 0.00008 0.00027 -0.00004 -0.00038 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.00066 + 79 20G+4 0.00001 0.00002 0.00011 0.00033 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.44286 -0.44307 -0.09161 0.06961 0.00000 + 82 2S -0.28772 0.28797 0.14679 -0.11318 0.00000 + 83 3S 0.01516 -0.01405 0.15834 -0.12564 0.00000 + 84 4S -0.00542 0.00306 0.28354 -0.23591 0.00000 + 85 5S -0.01072 0.00713 0.16163 -0.13330 0.00000 + 86 6S -0.00091 0.00281 0.01208 -0.02223 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.08342 + 89 7PZ -0.00027 0.00043 0.03099 0.04234 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.15774 + 92 8PZ 0.00070 -0.00059 0.05499 0.08158 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.21719 + 95 9PZ 0.00271 -0.00253 0.04104 0.14641 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.11326 + 98 10PZ 0.00088 0.00016 0.00847 0.04910 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00217 + 101 11PZ -0.00005 0.00034 0.00191 0.00102 0.00000 + 102 12D 0 0.00009 0.00000 0.00456 0.00105 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00233 + 105 12D+2 -0.00004 0.00002 -0.00148 0.00334 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00032 -0.00084 0.01327 0.00291 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00574 + 110 13D+2 0.00008 0.00016 -0.00706 0.01140 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00135 -0.00079 0.02194 0.03010 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -0.02951 + 115 14D+2 0.00203 -0.00221 -0.01305 0.04041 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00012 -0.00004 0.00575 0.01089 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 -0.03413 + 120 15D+2 0.00043 -0.00052 -0.00164 0.01726 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00018 -0.00012 0.00247 -0.00087 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00142 + 125 16F+2 0.00005 -0.00004 0.00133 -0.00171 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00096 + 129 17F 0 -0.00028 -0.00064 0.00811 -0.00143 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00358 + 132 17F+2 -0.00013 -0.00049 0.00359 -0.00424 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 -0.00344 + 136 18F 0 -0.00087 -0.00023 0.00895 0.00461 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00563 + 139 18F+2 -0.00064 -0.00047 0.00618 0.00869 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00251 + 143 19G 0 0.00012 0.00002 0.00061 0.00048 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00170 + 146 19G+2 0.00003 0.00007 -0.00006 0.00061 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00048 + 150 19G+4 0.00001 -0.00002 0.00035 -0.00027 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00015 -0.00030 0.00134 0.00082 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00221 + 155 20G+2 0.00008 -0.00027 -0.00004 0.00038 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00066 + 159 20G+4 0.00001 -0.00002 0.00011 -0.00033 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00005 0.00007 0.01909 0.03348 0.03558 + 162 2S 0.00028 -0.00008 0.04599 0.08372 0.09030 + 163 3S 0.00620 0.00336 0.01589 0.06118 0.08439 + 164 4S 0.00309 0.00164 -0.02520 -0.02153 -0.04036 + 165 5S 0.00008 -0.00004 -0.00099 -0.00188 -0.00155 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 -0.00193 -0.00299 -0.00157 + 168 6PZ -0.00001 -0.00001 -0.00156 -0.00117 -0.00196 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY -0.00028 -0.00005 -0.00324 -0.00728 -0.00651 + 171 7PZ -0.00009 0.00008 -0.00262 -0.00339 -0.00585 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY -0.00149 -0.00081 0.00190 -0.00071 0.00183 + 174 8PZ -0.00083 -0.00080 -0.00054 0.01147 -0.00053 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00026 -0.00002 0.00491 -0.00262 0.00977 + 177 9PZ -0.00052 -0.00008 0.00312 0.00516 -0.00985 + 178 10D 0 -0.00002 0.00000 0.00005 -0.00018 0.00008 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00005 0.00004 0.00040 0.00054 0.00071 + 181 10D+2 -0.00004 -0.00003 -0.00026 -0.00058 -0.00038 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00003 0.00005 0.00011 -0.00063 0.00036 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00004 0.00003 0.00040 0.00109 0.00144 + 186 11D+2 -0.00008 -0.00003 -0.00038 -0.00126 -0.00180 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00001 -0.00001 0.00022 0.00000 0.00381 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00007 -0.00015 -0.00008 0.00176 0.00192 + 191 12D+2 0.00010 0.00005 -0.00084 -0.00179 -0.00133 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00004 0.00002 -0.00005 0.00014 0.00012 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00001 -0.00004 0.00003 0.00003 -0.00002 + 196 13F+2 0.00005 0.00006 -0.00005 0.00013 0.00035 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00003 0.00003 -0.00004 0.00013 0.00030 + 200 14F 0 -0.00006 -0.00004 0.00033 -0.00005 -0.00027 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00003 0.00006 0.00013 -0.00112 -0.00061 + 203 14F+2 -0.00011 -0.00007 0.00052 0.00109 0.00063 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.00007 -0.00005 0.00042 0.00061 0.00062 + 207 4 H 1S 0.00005 0.00007 0.01909 0.03348 -0.03558 + 208 2S 0.00028 -0.00008 0.04599 0.08372 -0.09030 + 209 3S 0.00620 0.00336 0.01589 0.06118 -0.08439 + 210 4S 0.00309 0.00164 -0.02520 -0.02153 0.04036 + 211 5S 0.00008 -0.00004 -0.00099 -0.00188 0.00155 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00193 0.00299 -0.00157 + 214 6PZ -0.00001 -0.00001 -0.00156 -0.00117 0.00196 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00028 0.00005 0.00324 0.00728 -0.00651 + 217 7PZ -0.00009 0.00008 -0.00262 -0.00339 0.00585 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00149 0.00081 -0.00190 0.00071 0.00183 + 220 8PZ -0.00083 -0.00080 -0.00054 0.01147 0.00053 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00026 0.00002 -0.00491 0.00262 0.00977 + 223 9PZ -0.00052 -0.00008 0.00312 0.00516 0.00985 + 224 10D 0 -0.00002 0.00000 0.00005 -0.00018 -0.00008 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.00005 -0.00004 -0.00040 -0.00054 0.00071 + 227 10D+2 -0.00004 -0.00003 -0.00026 -0.00058 0.00038 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00003 0.00005 0.00011 -0.00063 -0.00036 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00004 -0.00003 -0.00040 -0.00109 0.00144 + 232 11D+2 -0.00008 -0.00003 -0.00038 -0.00126 0.00180 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 -0.00001 0.00022 0.00000 -0.00381 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00007 0.00015 0.00008 -0.00176 0.00192 + 237 12D+2 0.00010 0.00005 -0.00084 -0.00179 0.00133 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00004 0.00002 -0.00005 0.00014 -0.00012 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 + 242 13F+2 0.00005 0.00006 -0.00005 0.00013 -0.00035 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.00003 -0.00003 0.00004 -0.00013 0.00030 + 246 14F 0 -0.00006 -0.00004 0.00033 -0.00005 0.00027 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00003 -0.00006 -0.00013 0.00112 -0.00061 + 249 14F+2 -0.00011 -0.00007 0.00052 0.00109 -0.00063 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00007 0.00005 -0.00042 -0.00061 0.00062 + 253 5 H 1S 0.00005 -0.00007 0.01909 -0.03348 0.03558 + 254 2S 0.00028 0.00008 0.04599 -0.08372 0.09030 + 255 3S 0.00620 -0.00336 0.01589 -0.06118 0.08439 + 256 4S 0.00309 -0.00164 -0.02520 0.02153 -0.04036 + 257 5S 0.00008 0.00004 -0.00099 0.00188 -0.00155 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 -0.00193 0.00299 -0.00157 + 260 6PZ 0.00001 -0.00001 0.00156 -0.00117 0.00196 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.00028 0.00005 -0.00324 0.00728 -0.00651 + 263 7PZ 0.00009 0.00008 0.00262 -0.00339 0.00585 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00149 0.00081 0.00190 0.00071 0.00183 + 266 8PZ 0.00083 -0.00080 0.00054 0.01147 0.00053 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00026 0.00002 0.00491 0.00262 0.00977 + 269 9PZ 0.00052 -0.00008 -0.00312 0.00516 0.00985 + 270 10D 0 -0.00002 0.00000 0.00005 0.00018 0.00008 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 -0.00005 0.00004 -0.00040 0.00054 -0.00071 + 273 10D+2 -0.00004 0.00003 -0.00026 0.00058 -0.00038 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 -0.00003 -0.00005 0.00011 0.00063 0.00036 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.00004 0.00003 -0.00040 0.00109 -0.00144 + 278 11D+2 -0.00008 0.00003 -0.00038 0.00126 -0.00180 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00001 0.00001 0.00022 0.00000 0.00381 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00007 -0.00015 0.00008 0.00176 -0.00192 + 283 12D+2 0.00010 -0.00005 -0.00084 0.00179 -0.00133 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.00004 0.00002 0.00005 0.00014 -0.00012 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00001 0.00004 0.00003 -0.00003 -0.00002 + 288 13F+2 -0.00005 0.00006 0.00005 0.00013 -0.00035 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00003 -0.00003 -0.00004 -0.00013 0.00030 + 292 14F 0 0.00006 -0.00004 -0.00033 -0.00005 0.00027 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.00003 -0.00006 0.00013 0.00112 -0.00061 + 295 14F+2 0.00011 -0.00007 -0.00052 0.00109 -0.00063 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00007 0.00005 0.00042 -0.00061 0.00062 + 299 6 H 1S 0.00005 -0.00007 0.01909 -0.03348 -0.03558 + 300 2S 0.00028 0.00008 0.04599 -0.08372 -0.09030 + 301 3S 0.00620 -0.00336 0.01589 -0.06118 -0.08439 + 302 4S 0.00309 -0.00164 -0.02520 0.02153 0.04036 + 303 5S 0.00008 0.00004 -0.00099 0.00188 0.00155 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00193 -0.00299 -0.00157 + 306 6PZ 0.00001 -0.00001 0.00156 -0.00117 -0.00196 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00028 -0.00005 0.00324 -0.00728 -0.00651 + 309 7PZ 0.00009 0.00008 0.00262 -0.00339 -0.00585 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00149 -0.00081 -0.00190 -0.00071 0.00183 + 312 8PZ 0.00083 -0.00080 0.00054 0.01147 -0.00053 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00026 -0.00002 -0.00491 -0.00262 0.00977 + 315 9PZ 0.00052 -0.00008 -0.00312 0.00516 -0.00985 + 316 10D 0 -0.00002 0.00000 0.00005 0.00018 -0.00008 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00005 -0.00004 0.00040 -0.00054 -0.00071 + 319 10D+2 -0.00004 0.00003 -0.00026 0.00058 0.00038 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 -0.00003 -0.00005 0.00011 0.00063 -0.00036 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00004 -0.00003 0.00040 -0.00109 -0.00144 + 324 11D+2 -0.00008 0.00003 -0.00038 0.00126 0.00180 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00001 0.00001 0.00022 0.00000 -0.00381 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00007 0.00015 -0.00008 -0.00176 -0.00192 + 329 12D+2 0.00010 -0.00005 -0.00084 0.00179 0.00133 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00004 0.00002 0.00005 0.00014 0.00012 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 -0.00001 -0.00004 -0.00003 0.00003 -0.00002 + 334 13F+2 -0.00005 0.00006 0.00005 0.00013 0.00035 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00003 0.00003 0.00004 0.00013 0.00030 + 338 14F 0 0.00006 -0.00004 -0.00033 -0.00005 -0.00027 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00003 0.00006 -0.00013 -0.00112 -0.00061 + 341 14F+2 0.00011 -0.00007 -0.00052 0.00109 0.00063 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00007 -0.00005 -0.00042 0.00061 0.00062 + 6 7 8 9 10 + (AG)--O (B3G)--O (B3U)--O (AG)--V (B1U)--V + Eigenvalues -- -0.59099 -0.50487 -0.37886 0.02923 0.03617 + 1 1 C 1S 0.00648 0.00000 0.00000 -0.00789 -0.00710 + 2 2S -0.01071 0.00000 0.00000 0.01186 0.01177 + 3 3S -0.01515 0.00000 0.00000 -0.03828 0.01932 + 4 4S 0.02351 0.00000 0.00000 0.01836 -0.03550 + 5 5S 0.13395 0.00000 0.00000 3.98745 -1.57982 + 6 6S 0.00372 0.00000 0.00000 3.21701 -4.23812 + 7 7PX 0.00000 0.00000 0.09782 0.00000 0.00000 + 8 7PY 0.00000 0.07864 0.00000 0.00000 0.00000 + 9 7PZ 0.10876 0.00000 0.00000 0.00928 0.00312 + 10 8PX 0.00000 0.00000 0.18982 0.00000 0.00000 + 11 8PY 0.00000 0.14851 0.00000 0.00000 0.00000 + 12 8PZ 0.20527 0.00000 0.00000 0.01916 -0.00013 + 13 9PX 0.00000 0.00000 0.25445 0.00000 0.00000 + 14 9PY 0.00000 0.25328 0.00000 0.00000 0.00000 + 15 9PZ 0.24315 0.00000 0.00000 0.34755 0.37699 + 16 10PX 0.00000 0.00000 0.14902 0.00000 0.00000 + 17 10PY 0.00000 0.22246 0.00000 0.00000 0.00000 + 18 10PZ 0.12398 0.00000 0.00000 0.76151 4.25454 + 19 11PX 0.00000 0.00000 0.01020 0.00000 0.00000 + 20 11PY 0.00000 0.00054 0.00000 0.00000 0.00000 + 21 11PZ 0.00869 0.00000 0.00000 0.25901 3.69776 + 22 12D 0 -0.00558 0.00000 0.00000 0.00086 0.00136 + 23 12D+1 0.00000 0.00000 -0.00462 0.00000 0.00000 + 24 12D-1 0.00000 0.00804 0.00000 0.00000 0.00000 + 25 12D+2 -0.00321 0.00000 0.00000 0.00053 0.00027 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.01516 0.00000 0.00000 -0.00913 -0.02126 + 28 13D+1 0.00000 0.00000 -0.01902 0.00000 0.00000 + 29 13D-1 0.00000 0.02325 0.00000 0.00000 0.00000 + 30 13D+2 -0.00899 0.00000 0.00000 -0.02112 -0.00658 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.02977 0.00000 0.00000 0.07339 -0.15809 + 33 14D+1 0.00000 0.00000 -0.02242 0.00000 0.00000 + 34 14D-1 0.00000 0.08012 0.00000 0.00000 0.00000 + 35 14D+2 -0.02486 0.00000 0.00000 -0.28476 -0.07204 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.03050 0.00000 0.00000 -0.12365 -0.91466 + 38 15D+1 0.00000 0.00000 -0.00385 0.00000 0.00000 + 39 15D-1 0.00000 0.00095 0.00000 0.00000 0.00000 + 40 15D+2 -0.01290 0.00000 0.00000 -0.34871 -0.78785 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00134 0.00000 0.00000 -0.00046 0.00049 + 43 16F+1 0.00000 0.00000 0.00240 0.00000 0.00000 + 44 16F-1 0.00000 -0.00032 0.00000 0.00000 0.00000 + 45 16F+2 -0.00110 0.00000 0.00000 -0.00119 -0.00028 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.00026 0.00000 0.00000 + 48 16F-3 0.00000 -0.00114 0.00000 0.00000 0.00000 + 49 17F 0 0.00612 0.00000 0.00000 -0.01592 0.00975 + 50 17F+1 0.00000 0.00000 0.00697 0.00000 0.00000 + 51 17F-1 0.00000 0.00389 0.00000 0.00000 0.00000 + 52 17F+2 -0.00410 0.00000 0.00000 -0.02282 -0.01795 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.00084 0.00000 0.00000 + 55 17F-3 0.00000 -0.00553 0.00000 0.00000 0.00000 + 56 18F 0 -0.00196 0.00000 0.00000 -0.11098 -0.16940 + 57 18F+1 0.00000 0.00000 0.00256 0.00000 0.00000 + 58 18F-1 0.00000 -0.00263 0.00000 0.00000 0.00000 + 59 18F+2 -0.00838 0.00000 0.00000 -0.08655 -0.24625 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.00063 0.00000 0.00000 + 62 18F-3 0.00000 -0.01204 0.00000 0.00000 0.00000 + 63 19G 0 -0.00224 0.00000 0.00000 -0.00111 -0.00300 + 64 19G+1 0.00000 0.00000 -0.00136 0.00000 0.00000 + 65 19G-1 0.00000 -0.00161 0.00000 0.00000 0.00000 + 66 19G+2 -0.00089 0.00000 0.00000 -0.00095 -0.00191 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 69 19G-3 0.00000 -0.00094 0.00000 0.00000 0.00000 + 70 19G+4 -0.00006 0.00000 0.00000 0.00110 -0.00041 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00210 0.00000 0.00000 0.00285 -0.00134 + 73 20G+1 0.00000 0.00000 -0.00173 0.00000 0.00000 + 74 20G-1 0.00000 -0.00063 0.00000 0.00000 0.00000 + 75 20G+2 -0.00116 0.00000 0.00000 -0.00380 0.00140 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.00040 0.00000 0.00000 + 78 20G-3 0.00000 0.00068 0.00000 0.00000 0.00000 + 79 20G+4 -0.00020 0.00000 0.00000 0.00216 0.00400 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00648 0.00000 0.00000 -0.00789 0.00710 + 82 2S -0.01071 0.00000 0.00000 0.01186 -0.01177 + 83 3S -0.01515 0.00000 0.00000 -0.03828 -0.01932 + 84 4S 0.02351 0.00000 0.00000 0.01836 0.03550 + 85 5S 0.13395 0.00000 0.00000 3.98745 1.57982 + 86 6S 0.00372 0.00000 0.00000 3.21701 4.23812 + 87 7PX 0.00000 0.00000 0.09782 0.00000 0.00000 + 88 7PY 0.00000 -0.07864 0.00000 0.00000 0.00000 + 89 7PZ -0.10876 0.00000 0.00000 -0.00928 0.00312 + 90 8PX 0.00000 0.00000 0.18982 0.00000 0.00000 + 91 8PY 0.00000 -0.14851 0.00000 0.00000 0.00000 + 92 8PZ -0.20527 0.00000 0.00000 -0.01916 -0.00013 + 93 9PX 0.00000 0.00000 0.25445 0.00000 0.00000 + 94 9PY 0.00000 -0.25328 0.00000 0.00000 0.00000 + 95 9PZ -0.24315 0.00000 0.00000 -0.34755 0.37699 + 96 10PX 0.00000 0.00000 0.14902 0.00000 0.00000 + 97 10PY 0.00000 -0.22246 0.00000 0.00000 0.00000 + 98 10PZ -0.12398 0.00000 0.00000 -0.76151 4.25454 + 99 11PX 0.00000 0.00000 0.01020 0.00000 0.00000 + 100 11PY 0.00000 -0.00054 0.00000 0.00000 0.00000 + 101 11PZ -0.00869 0.00000 0.00000 -0.25901 3.69776 + 102 12D 0 -0.00558 0.00000 0.00000 0.00086 -0.00136 + 103 12D+1 0.00000 0.00000 0.00462 0.00000 0.00000 + 104 12D-1 0.00000 0.00804 0.00000 0.00000 0.00000 + 105 12D+2 -0.00321 0.00000 0.00000 0.00053 -0.00027 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.01516 0.00000 0.00000 -0.00913 0.02126 + 108 13D+1 0.00000 0.00000 0.01902 0.00000 0.00000 + 109 13D-1 0.00000 0.02325 0.00000 0.00000 0.00000 + 110 13D+2 -0.00899 0.00000 0.00000 -0.02112 0.00658 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.02977 0.00000 0.00000 0.07339 0.15809 + 113 14D+1 0.00000 0.00000 0.02242 0.00000 0.00000 + 114 14D-1 0.00000 0.08012 0.00000 0.00000 0.00000 + 115 14D+2 -0.02486 0.00000 0.00000 -0.28476 0.07204 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.03050 0.00000 0.00000 -0.12365 0.91466 + 118 15D+1 0.00000 0.00000 0.00385 0.00000 0.00000 + 119 15D-1 0.00000 0.00095 0.00000 0.00000 0.00000 + 120 15D+2 -0.01290 0.00000 0.00000 -0.34871 0.78785 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00134 0.00000 0.00000 0.00046 0.00049 + 123 16F+1 0.00000 0.00000 0.00240 0.00000 0.00000 + 124 16F-1 0.00000 0.00032 0.00000 0.00000 0.00000 + 125 16F+2 0.00110 0.00000 0.00000 0.00119 -0.00028 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00026 0.00000 0.00000 + 128 16F-3 0.00000 0.00114 0.00000 0.00000 0.00000 + 129 17F 0 -0.00612 0.00000 0.00000 0.01592 0.00975 + 130 17F+1 0.00000 0.00000 0.00697 0.00000 0.00000 + 131 17F-1 0.00000 -0.00389 0.00000 0.00000 0.00000 + 132 17F+2 0.00410 0.00000 0.00000 0.02282 -0.01795 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.00084 0.00000 0.00000 + 135 17F-3 0.00000 0.00553 0.00000 0.00000 0.00000 + 136 18F 0 0.00196 0.00000 0.00000 0.11098 -0.16940 + 137 18F+1 0.00000 0.00000 0.00256 0.00000 0.00000 + 138 18F-1 0.00000 0.00263 0.00000 0.00000 0.00000 + 139 18F+2 0.00838 0.00000 0.00000 0.08655 -0.24625 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.00063 0.00000 0.00000 + 142 18F-3 0.00000 0.01204 0.00000 0.00000 0.00000 + 143 19G 0 -0.00224 0.00000 0.00000 -0.00111 0.00300 + 144 19G+1 0.00000 0.00000 0.00136 0.00000 0.00000 + 145 19G-1 0.00000 -0.00161 0.00000 0.00000 0.00000 + 146 19G+2 -0.00089 0.00000 0.00000 -0.00095 0.00191 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 149 19G-3 0.00000 -0.00094 0.00000 0.00000 0.00000 + 150 19G+4 -0.00006 0.00000 0.00000 0.00110 0.00041 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00210 0.00000 0.00000 0.00285 0.00134 + 153 20G+1 0.00000 0.00000 0.00173 0.00000 0.00000 + 154 20G-1 0.00000 -0.00063 0.00000 0.00000 0.00000 + 155 20G+2 -0.00116 0.00000 0.00000 -0.00380 -0.00140 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00040 0.00000 0.00000 + 158 20G-3 0.00000 0.00068 0.00000 0.00000 0.00000 + 159 20G+4 -0.00020 0.00000 0.00000 0.00216 -0.00400 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.02852 0.04251 0.00000 0.00296 0.00134 + 162 2S 0.07281 0.11033 0.00000 0.00038 -0.00552 + 163 3S 0.06316 0.05443 0.00000 -0.75742 -0.55583 + 164 4S -0.00851 -0.04968 0.00000 -2.41239 -3.26795 + 165 5S -0.00069 0.00153 0.00000 -1.06627 -3.87970 + 166 6PX 0.00000 0.00000 0.00198 0.00000 0.00000 + 167 6PY -0.00226 -0.00186 0.00000 -0.00143 -0.00125 + 168 6PZ 0.00033 -0.00180 0.00000 -0.00053 -0.00086 + 169 7PX 0.00000 0.00000 0.00597 0.00000 0.00000 + 170 7PY -0.00623 -0.00525 0.00000 0.01169 0.01019 + 171 7PZ -0.00123 -0.00456 0.00000 0.00624 0.00585 + 172 8PX 0.00000 0.00000 0.01359 0.00000 0.00000 + 173 8PY -0.00401 0.01915 0.00000 0.19405 0.04240 + 174 8PZ 0.00621 0.00919 0.00000 0.12647 0.00425 + 175 9PX 0.00000 0.00000 0.00355 0.00000 0.00000 + 176 9PY -0.00586 0.01605 0.00000 0.27148 0.24719 + 177 9PZ 0.01121 0.01558 0.00000 0.40085 0.45520 + 178 10D 0 -0.00036 0.00001 0.00000 0.00023 -0.00044 + 179 10D+1 0.00000 0.00000 -0.00037 0.00000 0.00000 + 180 10D-1 0.00025 0.00073 0.00000 -0.00013 -0.00019 + 181 10D+2 -0.00053 -0.00046 0.00000 -0.00046 0.00026 + 182 10D-2 0.00000 0.00000 -0.00055 0.00000 0.00000 + 183 11D 0 -0.00003 -0.00006 0.00000 -0.00043 0.00603 + 184 11D+1 0.00000 0.00000 -0.00172 0.00000 0.00000 + 185 11D-1 0.00110 0.00149 0.00000 -0.00969 -0.00107 + 186 11D+2 -0.00129 -0.00088 0.00000 0.01098 0.00303 + 187 11D-2 0.00000 0.00000 -0.00193 0.00000 0.00000 + 188 12D 0 0.00020 0.00131 0.00000 -0.00577 0.00613 + 189 12D+1 0.00000 0.00000 -0.00177 0.00000 0.00000 + 190 12D-1 -0.00141 0.00128 0.00000 -0.01263 -0.01062 + 191 12D+2 -0.00302 0.00078 0.00000 -0.01529 -0.04406 + 192 12D-2 0.00000 0.00000 -0.00076 0.00000 0.00000 + 193 13F 0 0.00009 0.00021 0.00000 -0.00051 -0.00025 + 194 13F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 195 13F-1 -0.00019 -0.00006 0.00000 0.00030 -0.00059 + 196 13F+2 0.00025 0.00038 0.00000 -0.00086 0.00007 + 197 13F-2 0.00000 0.00000 0.00027 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00033 0.00000 0.00000 + 199 13F-3 0.00026 0.00030 0.00000 -0.00056 -0.00020 + 200 14F 0 -0.00045 0.00053 0.00000 0.00583 -0.00168 + 201 14F+1 0.00000 0.00000 0.00057 0.00000 0.00000 + 202 14F-1 0.00004 -0.00076 0.00000 0.00203 0.00014 + 203 14F+2 0.00055 0.00091 0.00000 0.00595 -0.00111 + 204 14F-2 0.00000 0.00000 0.00038 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.00023 0.00000 0.00000 + 206 14F-3 0.00014 0.00079 0.00000 0.00379 0.00012 + 207 4 H 1S 0.02852 -0.04251 0.00000 0.00296 0.00134 + 208 2S 0.07281 -0.11033 0.00000 0.00038 -0.00552 + 209 3S 0.06316 -0.05443 0.00000 -0.75742 -0.55583 + 210 4S -0.00851 0.04968 0.00000 -2.41239 -3.26795 + 211 5S -0.00069 -0.00153 0.00000 -1.06627 -3.87970 + 212 6PX 0.00000 0.00000 0.00198 0.00000 0.00000 + 213 6PY 0.00226 -0.00186 0.00000 0.00143 0.00125 + 214 6PZ 0.00033 0.00180 0.00000 -0.00053 -0.00086 + 215 7PX 0.00000 0.00000 0.00597 0.00000 0.00000 + 216 7PY 0.00623 -0.00525 0.00000 -0.01169 -0.01019 + 217 7PZ -0.00123 0.00456 0.00000 0.00624 0.00585 + 218 8PX 0.00000 0.00000 0.01359 0.00000 0.00000 + 219 8PY 0.00401 0.01915 0.00000 -0.19405 -0.04240 + 220 8PZ 0.00621 -0.00919 0.00000 0.12647 0.00425 + 221 9PX 0.00000 0.00000 0.00355 0.00000 0.00000 + 222 9PY 0.00586 0.01605 0.00000 -0.27148 -0.24719 + 223 9PZ 0.01121 -0.01558 0.00000 0.40085 0.45520 + 224 10D 0 -0.00036 -0.00001 0.00000 0.00023 -0.00044 + 225 10D+1 0.00000 0.00000 -0.00037 0.00000 0.00000 + 226 10D-1 -0.00025 0.00073 0.00000 0.00013 0.00019 + 227 10D+2 -0.00053 0.00046 0.00000 -0.00046 0.00026 + 228 10D-2 0.00000 0.00000 0.00055 0.00000 0.00000 + 229 11D 0 -0.00003 0.00006 0.00000 -0.00043 0.00603 + 230 11D+1 0.00000 0.00000 -0.00172 0.00000 0.00000 + 231 11D-1 -0.00110 0.00149 0.00000 0.00969 0.00107 + 232 11D+2 -0.00129 0.00088 0.00000 0.01098 0.00303 + 233 11D-2 0.00000 0.00000 0.00193 0.00000 0.00000 + 234 12D 0 0.00020 -0.00131 0.00000 -0.00577 0.00613 + 235 12D+1 0.00000 0.00000 -0.00177 0.00000 0.00000 + 236 12D-1 0.00141 0.00128 0.00000 0.01263 0.01062 + 237 12D+2 -0.00302 -0.00078 0.00000 -0.01529 -0.04406 + 238 12D-2 0.00000 0.00000 0.00076 0.00000 0.00000 + 239 13F 0 0.00009 -0.00021 0.00000 -0.00051 -0.00025 + 240 13F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 241 13F-1 0.00019 -0.00006 0.00000 -0.00030 0.00059 + 242 13F+2 0.00025 -0.00038 0.00000 -0.00086 0.00007 + 243 13F-2 0.00000 0.00000 -0.00027 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00033 0.00000 0.00000 + 245 13F-3 -0.00026 0.00030 0.00000 0.00056 0.00020 + 246 14F 0 -0.00045 -0.00053 0.00000 0.00583 -0.00168 + 247 14F+1 0.00000 0.00000 0.00057 0.00000 0.00000 + 248 14F-1 -0.00004 -0.00076 0.00000 -0.00203 -0.00014 + 249 14F+2 0.00055 -0.00091 0.00000 0.00595 -0.00111 + 250 14F-2 0.00000 0.00000 -0.00038 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 -0.00023 0.00000 0.00000 + 252 14F-3 -0.00014 0.00079 0.00000 -0.00379 -0.00012 + 253 5 H 1S 0.02852 -0.04251 0.00000 0.00296 -0.00134 + 254 2S 0.07281 -0.11033 0.00000 0.00038 0.00552 + 255 3S 0.06316 -0.05443 0.00000 -0.75742 0.55583 + 256 4S -0.00851 0.04968 0.00000 -2.41239 3.26795 + 257 5S -0.00069 -0.00153 0.00000 -1.06627 3.87970 + 258 6PX 0.00000 0.00000 0.00198 0.00000 0.00000 + 259 6PY -0.00226 0.00186 0.00000 -0.00143 0.00125 + 260 6PZ -0.00033 -0.00180 0.00000 0.00053 -0.00086 + 261 7PX 0.00000 0.00000 0.00597 0.00000 0.00000 + 262 7PY -0.00623 0.00525 0.00000 0.01169 -0.01019 + 263 7PZ 0.00123 -0.00456 0.00000 -0.00624 0.00585 + 264 8PX 0.00000 0.00000 0.01359 0.00000 0.00000 + 265 8PY -0.00401 -0.01915 0.00000 0.19405 -0.04240 + 266 8PZ -0.00621 0.00919 0.00000 -0.12647 0.00425 + 267 9PX 0.00000 0.00000 0.00355 0.00000 0.00000 + 268 9PY -0.00586 -0.01605 0.00000 0.27148 -0.24719 + 269 9PZ -0.01121 0.01558 0.00000 -0.40085 0.45520 + 270 10D 0 -0.00036 -0.00001 0.00000 0.00023 0.00044 + 271 10D+1 0.00000 0.00000 0.00037 0.00000 0.00000 + 272 10D-1 -0.00025 0.00073 0.00000 0.00013 -0.00019 + 273 10D+2 -0.00053 0.00046 0.00000 -0.00046 -0.00026 + 274 10D-2 0.00000 0.00000 -0.00055 0.00000 0.00000 + 275 11D 0 -0.00003 0.00006 0.00000 -0.00043 -0.00603 + 276 11D+1 0.00000 0.00000 0.00172 0.00000 0.00000 + 277 11D-1 -0.00110 0.00149 0.00000 0.00969 -0.00107 + 278 11D+2 -0.00129 0.00088 0.00000 0.01098 -0.00303 + 279 11D-2 0.00000 0.00000 -0.00193 0.00000 0.00000 + 280 12D 0 0.00020 -0.00131 0.00000 -0.00577 -0.00613 + 281 12D+1 0.00000 0.00000 0.00177 0.00000 0.00000 + 282 12D-1 0.00141 0.00128 0.00000 0.01263 -0.01062 + 283 12D+2 -0.00302 -0.00078 0.00000 -0.01529 0.04406 + 284 12D-2 0.00000 0.00000 -0.00076 0.00000 0.00000 + 285 13F 0 -0.00009 0.00021 0.00000 0.00051 -0.00025 + 286 13F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 287 13F-1 -0.00019 0.00006 0.00000 0.00030 0.00059 + 288 13F+2 -0.00025 0.00038 0.00000 0.00086 0.00007 + 289 13F-2 0.00000 0.00000 -0.00027 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00033 0.00000 0.00000 + 291 13F-3 0.00026 -0.00030 0.00000 -0.00056 0.00020 + 292 14F 0 0.00045 0.00053 0.00000 -0.00583 -0.00168 + 293 14F+1 0.00000 0.00000 0.00057 0.00000 0.00000 + 294 14F-1 0.00004 0.00076 0.00000 0.00203 -0.00014 + 295 14F+2 -0.00055 0.00091 0.00000 -0.00595 -0.00111 + 296 14F-2 0.00000 0.00000 -0.00038 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 -0.00023 0.00000 0.00000 + 298 14F-3 0.00014 -0.00079 0.00000 0.00379 -0.00012 + 299 6 H 1S 0.02852 0.04251 0.00000 0.00296 -0.00134 + 300 2S 0.07281 0.11033 0.00000 0.00038 0.00552 + 301 3S 0.06316 0.05443 0.00000 -0.75742 0.55583 + 302 4S -0.00851 -0.04968 0.00000 -2.41239 3.26795 + 303 5S -0.00069 0.00153 0.00000 -1.06627 3.87970 + 304 6PX 0.00000 0.00000 0.00198 0.00000 0.00000 + 305 6PY 0.00226 0.00186 0.00000 0.00143 -0.00125 + 306 6PZ -0.00033 0.00180 0.00000 0.00053 -0.00086 + 307 7PX 0.00000 0.00000 0.00597 0.00000 0.00000 + 308 7PY 0.00623 0.00525 0.00000 -0.01169 0.01019 + 309 7PZ 0.00123 0.00456 0.00000 -0.00624 0.00585 + 310 8PX 0.00000 0.00000 0.01359 0.00000 0.00000 + 311 8PY 0.00401 -0.01915 0.00000 -0.19405 0.04240 + 312 8PZ -0.00621 -0.00919 0.00000 -0.12647 0.00425 + 313 9PX 0.00000 0.00000 0.00355 0.00000 0.00000 + 314 9PY 0.00586 -0.01605 0.00000 -0.27148 0.24719 + 315 9PZ -0.01121 -0.01558 0.00000 -0.40085 0.45520 + 316 10D 0 -0.00036 0.00001 0.00000 0.00023 0.00044 + 317 10D+1 0.00000 0.00000 0.00037 0.00000 0.00000 + 318 10D-1 0.00025 0.00073 0.00000 -0.00013 0.00019 + 319 10D+2 -0.00053 -0.00046 0.00000 -0.00046 -0.00026 + 320 10D-2 0.00000 0.00000 0.00055 0.00000 0.00000 + 321 11D 0 -0.00003 -0.00006 0.00000 -0.00043 -0.00603 + 322 11D+1 0.00000 0.00000 0.00172 0.00000 0.00000 + 323 11D-1 0.00110 0.00149 0.00000 -0.00969 0.00107 + 324 11D+2 -0.00129 -0.00088 0.00000 0.01098 -0.00303 + 325 11D-2 0.00000 0.00000 0.00193 0.00000 0.00000 + 326 12D 0 0.00020 0.00131 0.00000 -0.00577 -0.00613 + 327 12D+1 0.00000 0.00000 0.00177 0.00000 0.00000 + 328 12D-1 -0.00141 0.00128 0.00000 -0.01263 0.01062 + 329 12D+2 -0.00302 0.00078 0.00000 -0.01529 0.04406 + 330 12D-2 0.00000 0.00000 0.00076 0.00000 0.00000 + 331 13F 0 -0.00009 -0.00021 0.00000 0.00051 -0.00025 + 332 13F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 333 13F-1 0.00019 0.00006 0.00000 -0.00030 -0.00059 + 334 13F+2 -0.00025 -0.00038 0.00000 0.00086 0.00007 + 335 13F-2 0.00000 0.00000 0.00027 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00033 0.00000 0.00000 + 337 13F-3 -0.00026 -0.00030 0.00000 0.00056 -0.00020 + 338 14F 0 0.00045 -0.00053 0.00000 -0.00583 -0.00168 + 339 14F+1 0.00000 0.00000 0.00057 0.00000 0.00000 + 340 14F-1 -0.00004 0.00076 0.00000 -0.00203 0.00014 + 341 14F+2 -0.00055 -0.00091 0.00000 -0.00595 -0.00111 + 342 14F-2 0.00000 0.00000 0.00038 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 -0.00023 0.00000 0.00000 + 344 14F-3 -0.00014 -0.00079 0.00000 -0.00379 0.00012 + 11 12 13 14 15 + (B2U)--V (B3G)--V (B3U)--V (B2G)--V (AG)--V + Eigenvalues -- 0.03833 0.05293 0.08114 0.08252 0.08952 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00317 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00564 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00178 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.13968 + 5 5S 0.00000 0.00000 0.00000 0.00000 2.77650 + 6 6S 0.00000 0.00000 0.00000 0.00000 1.47137 + 7 7PX 0.00000 0.00000 -0.01973 0.02800 0.00000 + 8 7PY -0.00980 -0.00554 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00286 + 10 8PX 0.00000 0.00000 -0.04488 0.03910 0.00000 + 11 8PY -0.01493 0.00045 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.06339 + 13 9PX 0.00000 0.00000 0.08081 0.42387 0.00000 + 14 9PY -0.37643 -0.17425 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.16342 + 16 10PX 0.00000 0.00000 0.46618 1.82867 0.00000 + 17 10PY -2.30069 1.01147 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 1.81725 + 19 11PX 0.00000 0.00000 0.83817 3.25378 0.00000 + 20 11PY -1.56260 -9.13670 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 3.42345 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00029 + 23 12D+1 0.00000 0.00000 0.00005 0.00256 0.00000 + 24 12D-1 0.00065 -0.00054 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00086 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.02571 + 28 13D+1 0.00000 0.00000 0.01087 -0.00018 0.00000 + 29 13D-1 -0.00970 0.00675 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00531 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.12088 + 33 14D+1 0.00000 0.00000 0.11487 -0.26718 0.00000 + 34 14D-1 -0.31622 0.33280 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.06052 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -1.40808 + 38 15D+1 0.00000 0.00000 0.29471 -0.80862 0.00000 + 39 15D-1 -0.51782 3.39887 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.38618 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00020 + 43 16F+1 0.00000 0.00000 0.00021 -0.00062 0.00000 + 44 16F-1 -0.00075 0.00071 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00008 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.00143 0.00011 0.00000 + 48 16F-3 0.00117 -0.00046 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.00505 + 50 17F+1 0.00000 0.00000 -0.00157 0.02552 0.00000 + 51 17F-1 0.00515 -0.02928 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.02684 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00389 -0.02768 0.00000 + 55 17F-3 0.00729 0.01315 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00468 + 57 18F+1 0.00000 0.00000 0.07891 0.05314 0.00000 + 58 18F-1 -0.18180 -0.05658 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.10158 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00934 -0.07361 0.00000 + 62 18F-3 0.03574 -0.01500 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00267 + 64 19G+1 0.00000 0.00000 -0.00140 0.00011 0.00000 + 65 19G-1 0.00159 0.00240 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00315 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.00009 -0.00339 0.00000 + 69 19G-3 0.00107 0.00067 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00163 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.02992 + 73 20G+1 0.00000 0.00000 0.01028 -0.02216 0.00000 + 74 20G-1 -0.00361 0.01442 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.01691 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.00037 -0.00234 0.00000 + 78 20G-3 -0.00005 0.01195 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.01019 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00317 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00564 + 83 3S 0.00000 0.00000 0.00000 0.00000 -0.00178 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.13968 + 85 5S 0.00000 0.00000 0.00000 0.00000 2.77650 + 86 6S 0.00000 0.00000 0.00000 0.00000 1.47137 + 87 7PX 0.00000 0.00000 -0.01973 -0.02800 0.00000 + 88 7PY -0.00980 0.00554 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00286 + 90 8PX 0.00000 0.00000 -0.04488 -0.03910 0.00000 + 91 8PY -0.01493 -0.00045 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.06339 + 93 9PX 0.00000 0.00000 0.08081 -0.42387 0.00000 + 94 9PY -0.37643 0.17425 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 -0.16342 + 96 10PX 0.00000 0.00000 0.46618 -1.82867 0.00000 + 97 10PY -2.30069 -1.01147 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 -1.81725 + 99 11PX 0.00000 0.00000 0.83817 -3.25378 0.00000 + 100 11PY -1.56260 9.13670 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -3.42345 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00029 + 103 12D+1 0.00000 0.00000 -0.00005 0.00256 0.00000 + 104 12D-1 -0.00065 -0.00054 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00086 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.02571 + 108 13D+1 0.00000 0.00000 -0.01087 -0.00018 0.00000 + 109 13D-1 0.00970 0.00675 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00531 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 -0.12088 + 113 14D+1 0.00000 0.00000 -0.11487 -0.26718 0.00000 + 114 14D-1 0.31622 0.33280 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -0.06052 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 -1.40808 + 118 15D+1 0.00000 0.00000 -0.29471 -0.80862 0.00000 + 119 15D-1 0.51782 3.39887 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.38618 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00020 + 123 16F+1 0.00000 0.00000 0.00021 0.00062 0.00000 + 124 16F-1 -0.00075 -0.00071 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00008 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00143 -0.00011 0.00000 + 128 16F-3 0.00117 0.00046 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00505 + 130 17F+1 0.00000 0.00000 -0.00157 -0.02552 0.00000 + 131 17F-1 0.00515 0.02928 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.02684 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00389 0.02768 0.00000 + 135 17F-3 0.00729 -0.01315 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00468 + 137 18F+1 0.00000 0.00000 0.07891 -0.05314 0.00000 + 138 18F-1 -0.18180 0.05658 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.10158 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00934 0.07361 0.00000 + 142 18F-3 0.03574 0.01500 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00267 + 144 19G+1 0.00000 0.00000 0.00140 0.00011 0.00000 + 145 19G-1 -0.00159 0.00240 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00315 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00009 -0.00339 0.00000 + 149 19G-3 -0.00107 0.00067 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00163 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 -0.02992 + 153 20G+1 0.00000 0.00000 -0.01028 -0.02216 0.00000 + 154 20G-1 0.00361 0.01442 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 -0.01691 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00037 -0.00234 0.00000 + 158 20G-3 0.00005 0.01195 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 -0.01019 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00146 -0.00190 0.00000 0.00000 0.00021 + 162 2S -0.00645 0.01537 0.00000 0.00000 -0.04066 + 163 3S 0.68259 -0.13483 0.00000 0.00000 -0.33664 + 164 4S 3.21604 -7.38928 0.00000 0.00000 -1.04599 + 165 5S 3.46422 10.47356 0.00000 0.00000 -0.48112 + 166 6PX 0.00000 0.00000 0.00003 0.00141 0.00000 + 167 6PY 0.00077 0.00130 0.00000 0.00000 -0.00058 + 168 6PZ 0.00099 0.00080 0.00000 0.00000 0.00026 + 169 7PX 0.00000 0.00000 0.00096 -0.00017 0.00000 + 170 7PY -0.00534 -0.01241 0.00000 0.00000 0.01778 + 171 7PZ -0.00599 -0.00722 0.00000 0.00000 0.00522 + 172 8PX 0.00000 0.00000 -0.05369 -0.07983 0.00000 + 173 8PY -0.19020 0.09010 0.00000 0.00000 0.04312 + 174 8PZ -0.05596 0.01940 0.00000 0.00000 -0.08062 + 175 9PX 0.00000 0.00000 -0.50321 -0.15137 0.00000 + 176 9PY -0.52071 1.42414 0.00000 0.00000 -0.24663 + 177 9PZ -0.29467 0.09953 0.00000 0.00000 0.14490 + 178 10D 0 -0.00031 -0.00015 0.00000 0.00000 -0.00025 + 179 10D+1 0.00000 0.00000 -0.00028 -0.00071 0.00000 + 180 10D-1 -0.00015 0.00030 0.00000 0.00000 -0.00059 + 181 10D+2 0.00014 -0.00053 0.00000 0.00000 0.00088 + 182 10D-2 0.00000 0.00000 -0.00030 -0.00079 0.00000 + 183 11D 0 0.00301 0.00115 0.00000 0.00000 0.01575 + 184 11D+1 0.00000 0.00000 0.00253 0.01162 0.00000 + 185 11D-1 0.00836 -0.00051 0.00000 0.00000 0.00607 + 186 11D+2 -0.00488 0.00293 0.00000 0.00000 -0.00100 + 187 11D-2 0.00000 0.00000 0.00500 0.01222 0.00000 + 188 12D 0 0.02547 0.06097 0.00000 0.00000 0.09235 + 189 12D+1 0.00000 0.00000 -0.01999 0.10194 0.00000 + 190 12D-1 0.00850 -0.00301 0.00000 0.00000 0.03241 + 191 12D+2 0.02631 0.00460 0.00000 0.00000 -0.04742 + 192 12D-2 0.00000 0.00000 0.12071 0.00842 0.00000 + 193 13F 0 0.00030 0.00011 0.00000 0.00000 -0.00012 + 194 13F+1 0.00000 0.00000 -0.00036 0.00050 0.00000 + 195 13F-1 -0.00045 0.00008 0.00000 0.00000 -0.00192 + 196 13F+2 0.00014 -0.00032 0.00000 0.00000 0.00064 + 197 13F-2 0.00000 0.00000 -0.00005 -0.00100 0.00000 + 198 13F+3 0.00000 0.00000 -0.00035 0.00104 0.00000 + 199 13F-3 0.00049 -0.00037 0.00000 0.00000 0.00042 + 200 14F 0 -0.00365 -0.00487 0.00000 0.00000 -0.01166 + 201 14F+1 0.00000 0.00000 0.00570 -0.01349 0.00000 + 202 14F-1 -0.00584 -0.00347 0.00000 0.00000 -0.00781 + 203 14F+2 0.00199 -0.00058 0.00000 0.00000 0.00409 + 204 14F-2 0.00000 0.00000 -0.00363 -0.01636 0.00000 + 205 14F+3 0.00000 0.00000 0.01965 -0.00168 0.00000 + 206 14F-3 -0.01115 0.00339 0.00000 0.00000 0.00956 + 207 4 H 1S 0.00146 0.00190 0.00000 0.00000 0.00021 + 208 2S 0.00645 -0.01537 0.00000 0.00000 -0.04066 + 209 3S -0.68259 0.13483 0.00000 0.00000 -0.33664 + 210 4S -3.21604 7.38928 0.00000 0.00000 -1.04599 + 211 5S -3.46422 -10.47356 0.00000 0.00000 -0.48112 + 212 6PX 0.00000 0.00000 0.00003 0.00141 0.00000 + 213 6PY 0.00077 0.00130 0.00000 0.00000 0.00058 + 214 6PZ -0.00099 -0.00080 0.00000 0.00000 0.00026 + 215 7PX 0.00000 0.00000 0.00096 -0.00017 0.00000 + 216 7PY -0.00534 -0.01241 0.00000 0.00000 -0.01778 + 217 7PZ 0.00599 0.00722 0.00000 0.00000 0.00522 + 218 8PX 0.00000 0.00000 -0.05369 -0.07983 0.00000 + 219 8PY -0.19020 0.09010 0.00000 0.00000 -0.04312 + 220 8PZ 0.05596 -0.01940 0.00000 0.00000 -0.08062 + 221 9PX 0.00000 0.00000 -0.50321 -0.15137 0.00000 + 222 9PY -0.52071 1.42414 0.00000 0.00000 0.24663 + 223 9PZ 0.29467 -0.09953 0.00000 0.00000 0.14490 + 224 10D 0 0.00031 0.00015 0.00000 0.00000 -0.00025 + 225 10D+1 0.00000 0.00000 -0.00028 -0.00071 0.00000 + 226 10D-1 -0.00015 0.00030 0.00000 0.00000 0.00059 + 227 10D+2 -0.00014 0.00053 0.00000 0.00000 0.00088 + 228 10D-2 0.00000 0.00000 0.00030 0.00079 0.00000 + 229 11D 0 -0.00301 -0.00115 0.00000 0.00000 0.01575 + 230 11D+1 0.00000 0.00000 0.00253 0.01162 0.00000 + 231 11D-1 0.00836 -0.00051 0.00000 0.00000 -0.00607 + 232 11D+2 0.00488 -0.00293 0.00000 0.00000 -0.00100 + 233 11D-2 0.00000 0.00000 -0.00500 -0.01222 0.00000 + 234 12D 0 -0.02547 -0.06097 0.00000 0.00000 0.09235 + 235 12D+1 0.00000 0.00000 -0.01999 0.10194 0.00000 + 236 12D-1 0.00850 -0.00301 0.00000 0.00000 -0.03241 + 237 12D+2 -0.02631 -0.00460 0.00000 0.00000 -0.04742 + 238 12D-2 0.00000 0.00000 -0.12071 -0.00842 0.00000 + 239 13F 0 -0.00030 -0.00011 0.00000 0.00000 -0.00012 + 240 13F+1 0.00000 0.00000 -0.00036 0.00050 0.00000 + 241 13F-1 -0.00045 0.00008 0.00000 0.00000 0.00192 + 242 13F+2 -0.00014 0.00032 0.00000 0.00000 0.00064 + 243 13F-2 0.00000 0.00000 0.00005 0.00100 0.00000 + 244 13F+3 0.00000 0.00000 -0.00035 0.00104 0.00000 + 245 13F-3 0.00049 -0.00037 0.00000 0.00000 -0.00042 + 246 14F 0 0.00365 0.00487 0.00000 0.00000 -0.01166 + 247 14F+1 0.00000 0.00000 0.00570 -0.01349 0.00000 + 248 14F-1 -0.00584 -0.00347 0.00000 0.00000 0.00781 + 249 14F+2 -0.00199 0.00058 0.00000 0.00000 0.00409 + 250 14F-2 0.00000 0.00000 0.00363 0.01636 0.00000 + 251 14F+3 0.00000 0.00000 0.01965 -0.00168 0.00000 + 252 14F-3 -0.01115 0.00339 0.00000 0.00000 -0.00956 + 253 5 H 1S -0.00146 0.00190 0.00000 0.00000 0.00021 + 254 2S -0.00645 -0.01537 0.00000 0.00000 -0.04066 + 255 3S 0.68259 0.13483 0.00000 0.00000 -0.33664 + 256 4S 3.21604 7.38928 0.00000 0.00000 -1.04599 + 257 5S 3.46422 -10.47356 0.00000 0.00000 -0.48112 + 258 6PX 0.00000 0.00000 0.00003 -0.00141 0.00000 + 259 6PY 0.00077 -0.00130 0.00000 0.00000 -0.00058 + 260 6PZ -0.00099 0.00080 0.00000 0.00000 -0.00026 + 261 7PX 0.00000 0.00000 0.00096 0.00017 0.00000 + 262 7PY -0.00534 0.01241 0.00000 0.00000 0.01778 + 263 7PZ 0.00599 -0.00722 0.00000 0.00000 -0.00522 + 264 8PX 0.00000 0.00000 -0.05369 0.07983 0.00000 + 265 8PY -0.19020 -0.09010 0.00000 0.00000 0.04312 + 266 8PZ 0.05596 0.01940 0.00000 0.00000 0.08062 + 267 9PX 0.00000 0.00000 -0.50321 0.15137 0.00000 + 268 9PY -0.52071 -1.42414 0.00000 0.00000 -0.24663 + 269 9PZ 0.29467 0.09953 0.00000 0.00000 -0.14490 + 270 10D 0 -0.00031 0.00015 0.00000 0.00000 -0.00025 + 271 10D+1 0.00000 0.00000 0.00028 -0.00071 0.00000 + 272 10D-1 0.00015 0.00030 0.00000 0.00000 0.00059 + 273 10D+2 0.00014 0.00053 0.00000 0.00000 0.00088 + 274 10D-2 0.00000 0.00000 -0.00030 0.00079 0.00000 + 275 11D 0 0.00301 -0.00115 0.00000 0.00000 0.01575 + 276 11D+1 0.00000 0.00000 -0.00253 0.01162 0.00000 + 277 11D-1 -0.00836 -0.00051 0.00000 0.00000 -0.00607 + 278 11D+2 -0.00488 -0.00293 0.00000 0.00000 -0.00100 + 279 11D-2 0.00000 0.00000 0.00500 -0.01222 0.00000 + 280 12D 0 0.02547 -0.06097 0.00000 0.00000 0.09235 + 281 12D+1 0.00000 0.00000 0.01999 0.10194 0.00000 + 282 12D-1 -0.00850 -0.00301 0.00000 0.00000 -0.03241 + 283 12D+2 0.02631 -0.00460 0.00000 0.00000 -0.04742 + 284 12D-2 0.00000 0.00000 0.12071 -0.00842 0.00000 + 285 13F 0 -0.00030 0.00011 0.00000 0.00000 0.00012 + 286 13F+1 0.00000 0.00000 -0.00036 -0.00050 0.00000 + 287 13F-1 -0.00045 -0.00008 0.00000 0.00000 -0.00192 + 288 13F+2 -0.00014 -0.00032 0.00000 0.00000 -0.00064 + 289 13F-2 0.00000 0.00000 0.00005 -0.00100 0.00000 + 290 13F+3 0.00000 0.00000 -0.00035 -0.00104 0.00000 + 291 13F-3 0.00049 0.00037 0.00000 0.00000 0.00042 + 292 14F 0 0.00365 -0.00487 0.00000 0.00000 0.01166 + 293 14F+1 0.00000 0.00000 0.00570 0.01349 0.00000 + 294 14F-1 -0.00584 0.00347 0.00000 0.00000 -0.00781 + 295 14F+2 -0.00199 -0.00058 0.00000 0.00000 -0.00409 + 296 14F-2 0.00000 0.00000 0.00363 -0.01636 0.00000 + 297 14F+3 0.00000 0.00000 0.01965 0.00168 0.00000 + 298 14F-3 -0.01115 -0.00339 0.00000 0.00000 0.00956 + 299 6 H 1S 0.00146 -0.00190 0.00000 0.00000 0.00021 + 300 2S 0.00645 0.01537 0.00000 0.00000 -0.04066 + 301 3S -0.68259 -0.13483 0.00000 0.00000 -0.33664 + 302 4S -3.21604 -7.38928 0.00000 0.00000 -1.04599 + 303 5S -3.46422 10.47356 0.00000 0.00000 -0.48112 + 304 6PX 0.00000 0.00000 0.00003 -0.00141 0.00000 + 305 6PY 0.00077 -0.00130 0.00000 0.00000 0.00058 + 306 6PZ 0.00099 -0.00080 0.00000 0.00000 -0.00026 + 307 7PX 0.00000 0.00000 0.00096 0.00017 0.00000 + 308 7PY -0.00534 0.01241 0.00000 0.00000 -0.01778 + 309 7PZ -0.00599 0.00722 0.00000 0.00000 -0.00522 + 310 8PX 0.00000 0.00000 -0.05369 0.07983 0.00000 + 311 8PY -0.19020 -0.09010 0.00000 0.00000 -0.04312 + 312 8PZ -0.05596 -0.01940 0.00000 0.00000 0.08062 + 313 9PX 0.00000 0.00000 -0.50321 0.15137 0.00000 + 314 9PY -0.52071 -1.42414 0.00000 0.00000 0.24663 + 315 9PZ -0.29467 -0.09953 0.00000 0.00000 -0.14490 + 316 10D 0 0.00031 -0.00015 0.00000 0.00000 -0.00025 + 317 10D+1 0.00000 0.00000 0.00028 -0.00071 0.00000 + 318 10D-1 0.00015 0.00030 0.00000 0.00000 -0.00059 + 319 10D+2 -0.00014 -0.00053 0.00000 0.00000 0.00088 + 320 10D-2 0.00000 0.00000 0.00030 -0.00079 0.00000 + 321 11D 0 -0.00301 0.00115 0.00000 0.00000 0.01575 + 322 11D+1 0.00000 0.00000 -0.00253 0.01162 0.00000 + 323 11D-1 -0.00836 -0.00051 0.00000 0.00000 0.00607 + 324 11D+2 0.00488 0.00293 0.00000 0.00000 -0.00100 + 325 11D-2 0.00000 0.00000 -0.00500 0.01222 0.00000 + 326 12D 0 -0.02547 0.06097 0.00000 0.00000 0.09235 + 327 12D+1 0.00000 0.00000 0.01999 0.10194 0.00000 + 328 12D-1 -0.00850 -0.00301 0.00000 0.00000 0.03241 + 329 12D+2 -0.02631 0.00460 0.00000 0.00000 -0.04742 + 330 12D-2 0.00000 0.00000 -0.12071 0.00842 0.00000 + 331 13F 0 0.00030 -0.00011 0.00000 0.00000 0.00012 + 332 13F+1 0.00000 0.00000 -0.00036 -0.00050 0.00000 + 333 13F-1 -0.00045 -0.00008 0.00000 0.00000 0.00192 + 334 13F+2 0.00014 0.00032 0.00000 0.00000 -0.00064 + 335 13F-2 0.00000 0.00000 -0.00005 0.00100 0.00000 + 336 13F+3 0.00000 0.00000 -0.00035 -0.00104 0.00000 + 337 13F-3 0.00049 0.00037 0.00000 0.00000 -0.00042 + 338 14F 0 -0.00365 0.00487 0.00000 0.00000 0.01166 + 339 14F+1 0.00000 0.00000 0.00570 0.01349 0.00000 + 340 14F-1 -0.00584 0.00347 0.00000 0.00000 0.00781 + 341 14F+2 0.00199 0.00058 0.00000 0.00000 -0.00409 + 342 14F-2 0.00000 0.00000 -0.00363 0.01636 0.00000 + 343 14F+3 0.00000 0.00000 0.01965 0.00168 0.00000 + 344 14F-3 -0.01115 -0.00339 0.00000 0.00000 -0.00956 + 16 17 18 19 20 + (B1U)--V (AG)--V (B2U)--V (B3G)--V (B2G)--V + Eigenvalues -- 0.10545 0.13015 0.13064 0.14574 0.15599 + 1 1 C 1S -0.01208 0.01786 0.00000 0.00000 0.00000 + 2 2S 0.01837 -0.03483 0.00000 0.00000 0.00000 + 3 3S -0.09772 -0.18142 0.00000 0.00000 0.00000 + 4 4S 0.82794 -0.22496 0.00000 0.00000 0.00000 + 5 5S 11.75417 11.18277 0.00000 0.00000 0.00000 + 6 6S 41.31843 7.55666 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.07290 + 8 7PY 0.00000 0.00000 0.02413 -0.01774 0.00000 + 9 7PZ 0.00586 -0.01923 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.16579 + 11 8PY 0.00000 0.00000 0.06841 -0.05038 0.00000 + 12 8PZ 0.01845 -0.04118 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.34722 + 14 9PY 0.00000 0.00000 -0.60364 0.01834 0.00000 + 15 9PZ -1.14216 0.86991 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 2.54210 + 17 10PY 0.00000 0.00000 -5.30864 -5.18282 0.00000 + 18 10PZ -4.88170 2.20137 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 2.89554 + 20 11PY 0.00000 0.00000 -3.40940 18.32535 0.00000 + 21 11PZ -14.41653 0.83826 0.00000 0.00000 0.00000 + 22 12D 0 -0.00502 0.00120 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00300 + 24 12D-1 0.00000 0.00000 0.00025 -0.00116 0.00000 + 25 12D+2 0.00039 0.00283 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.05843 -0.02713 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.02853 + 29 13D-1 0.00000 0.00000 -0.01620 -0.01792 0.00000 + 30 13D+2 -0.01828 -0.05108 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.58718 0.20029 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.47375 + 34 14D-1 0.00000 0.00000 -0.76587 -0.65337 0.00000 + 35 14D+2 -0.17177 -0.78316 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.87004 -0.46904 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 -1.30626 + 39 15D-1 0.00000 0.00000 -1.83717 -7.90290 0.00000 + 40 15D+2 -0.74991 -1.00154 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00207 -0.00057 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00018 + 44 16F-1 0.00000 0.00000 -0.00053 -0.00102 0.00000 + 45 16F+2 -0.00190 -0.00250 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00068 + 48 16F-3 0.00000 0.00000 0.00212 0.00160 0.00000 + 49 17F 0 -0.07238 -0.04597 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.04864 + 51 17F-1 0.00000 0.00000 0.00394 0.04508 0.00000 + 52 17F+2 -0.00818 -0.06580 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.03845 + 55 17F-3 0.00000 0.00000 0.00794 -0.02001 0.00000 + 56 18F 0 -0.13809 -0.33026 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.10775 + 58 18F-1 0.00000 0.00000 -0.39222 0.05661 0.00000 + 59 18F+2 -0.13597 -0.26600 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.09396 + 62 18F-3 0.00000 0.00000 0.07237 0.07822 0.00000 + 63 19G 0 0.00372 -0.00256 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00041 + 65 19G-1 0.00000 0.00000 0.00179 -0.00352 0.00000 + 66 19G+2 0.00201 -0.00260 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.00481 + 69 19G-3 0.00000 0.00000 0.00209 -0.00035 0.00000 + 70 19G+4 0.00165 0.00302 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.03248 0.00247 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.03358 + 74 20G-1 0.00000 0.00000 -0.01351 -0.01530 0.00000 + 75 20G+2 0.01843 -0.01447 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.00551 + 78 20G-3 0.00000 0.00000 -0.00002 -0.02121 0.00000 + 79 20G+4 0.00607 0.00474 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.01208 0.01786 0.00000 0.00000 0.00000 + 82 2S -0.01837 -0.03483 0.00000 0.00000 0.00000 + 83 3S 0.09772 -0.18142 0.00000 0.00000 0.00000 + 84 4S -0.82794 -0.22496 0.00000 0.00000 0.00000 + 85 5S -11.75417 11.18277 0.00000 0.00000 0.00000 + 86 6S -41.31843 7.55666 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.07290 + 88 7PY 0.00000 0.00000 0.02413 0.01774 0.00000 + 89 7PZ 0.00586 0.01923 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.16579 + 91 8PY 0.00000 0.00000 0.06841 0.05038 0.00000 + 92 8PZ 0.01845 0.04118 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 -0.34722 + 94 9PY 0.00000 0.00000 -0.60364 -0.01834 0.00000 + 95 9PZ -1.14216 -0.86991 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 -2.54210 + 97 10PY 0.00000 0.00000 -5.30864 5.18282 0.00000 + 98 10PZ -4.88170 -2.20137 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 -2.89554 + 100 11PY 0.00000 0.00000 -3.40940 -18.32535 0.00000 + 101 11PZ -14.41653 -0.83826 0.00000 0.00000 0.00000 + 102 12D 0 0.00502 0.00120 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00300 + 104 12D-1 0.00000 0.00000 -0.00025 -0.00116 0.00000 + 105 12D+2 -0.00039 0.00283 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.05843 -0.02713 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 -0.02853 + 109 13D-1 0.00000 0.00000 0.01620 -0.01792 0.00000 + 110 13D+2 0.01828 -0.05108 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.58718 0.20029 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 -0.47375 + 114 14D-1 0.00000 0.00000 0.76587 -0.65337 0.00000 + 115 14D+2 0.17177 -0.78316 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.87004 -0.46904 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -1.30626 + 119 15D-1 0.00000 0.00000 1.83717 -7.90290 0.00000 + 120 15D+2 0.74991 -1.00154 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00207 0.00057 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00018 + 124 16F-1 0.00000 0.00000 -0.00053 0.00102 0.00000 + 125 16F+2 -0.00190 0.00250 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00068 + 128 16F-3 0.00000 0.00000 0.00212 -0.00160 0.00000 + 129 17F 0 -0.07238 0.04597 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 -0.04864 + 131 17F-1 0.00000 0.00000 0.00394 -0.04508 0.00000 + 132 17F+2 -0.00818 0.06580 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.03845 + 135 17F-3 0.00000 0.00000 0.00794 0.02001 0.00000 + 136 18F 0 -0.13809 0.33026 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 -0.10775 + 138 18F-1 0.00000 0.00000 -0.39222 -0.05661 0.00000 + 139 18F+2 -0.13597 0.26600 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.09396 + 142 18F-3 0.00000 0.00000 0.07237 -0.07822 0.00000 + 143 19G 0 -0.00372 -0.00256 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00041 + 145 19G-1 0.00000 0.00000 -0.00179 -0.00352 0.00000 + 146 19G+2 -0.00201 -0.00260 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 -0.00481 + 149 19G-3 0.00000 0.00000 -0.00209 -0.00035 0.00000 + 150 19G+4 -0.00165 0.00302 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.03248 0.00247 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 -0.03358 + 154 20G-1 0.00000 0.00000 0.01351 -0.01530 0.00000 + 155 20G+2 -0.01843 -0.01447 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 -0.00551 + 158 20G-3 0.00000 0.00000 0.00002 -0.02121 0.00000 + 159 20G+4 -0.00607 0.00474 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00149 0.00002 0.00122 -0.00382 0.00000 + 162 2S 0.01839 -0.02888 0.00366 -0.04377 0.00000 + 163 3S -0.49606 -2.16664 1.48702 0.49933 0.00000 + 164 4S -1.78287 -6.78095 7.64092 20.00281 0.00000 + 165 5S 7.85149 -1.49238 4.70242 -13.47805 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 -0.00196 + 167 6PY -0.00095 -0.00088 -0.00008 -0.00123 0.00000 + 168 6PZ -0.00256 -0.00061 0.00051 -0.00009 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 -0.01447 + 170 7PY 0.00128 0.04477 -0.01624 0.02297 0.00000 + 171 7PZ 0.01641 0.01975 -0.01432 0.01170 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 -0.15730 + 173 8PY 0.02878 0.55161 -0.39983 -0.22637 0.00000 + 174 8PZ 0.06532 0.32665 -0.06603 -0.08254 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 -0.35480 + 176 9PY -0.26042 0.79616 -1.12107 -3.84447 0.00000 + 177 9PZ 0.12601 1.09853 -0.19781 -0.76908 0.00000 + 178 10D 0 0.00098 0.00067 -0.00035 0.00019 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00066 + 180 10D-1 -0.00009 -0.00075 0.00050 -0.00093 0.00000 + 181 10D+2 0.00005 -0.00061 0.00025 0.00114 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00038 + 183 11D 0 -0.01655 0.00244 0.00332 -0.00167 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.01779 + 185 11D-1 -0.01113 -0.02541 0.00847 0.00610 0.00000 + 186 11D+2 -0.00003 0.02995 -0.00983 -0.00647 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.02254 + 188 12D 0 -0.05968 0.00709 0.01324 -0.11854 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.13879 + 190 12D-1 0.06169 -0.03127 -0.03257 0.01830 0.00000 + 191 12D+2 -0.05902 -0.04711 0.09063 -0.00959 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.02959 + 193 13F 0 -0.00047 -0.00138 0.00013 -0.00009 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00072 + 195 13F-1 0.00074 0.00059 -0.00062 -0.00019 0.00000 + 196 13F+2 -0.00089 -0.00225 -0.00019 0.00051 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00179 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00185 + 199 13F-3 -0.00034 -0.00141 0.00110 0.00051 0.00000 + 200 14F 0 0.01306 0.01305 -0.00637 0.01151 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01749 + 202 14F-1 0.01217 0.00389 -0.00547 0.00620 0.00000 + 203 14F+2 0.00995 0.01515 -0.00115 0.00290 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 -0.02377 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00103 + 206 14F-3 0.00314 0.01061 -0.02779 -0.00793 0.00000 + 207 4 H 1S 0.00149 0.00002 -0.00122 0.00382 0.00000 + 208 2S 0.01839 -0.02888 -0.00366 0.04377 0.00000 + 209 3S -0.49606 -2.16664 -1.48702 -0.49933 0.00000 + 210 4S -1.78287 -6.78095 -7.64092 -20.00281 0.00000 + 211 5S 7.85149 -1.49238 -4.70242 13.47805 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 -0.00196 + 213 6PY 0.00095 0.00088 -0.00008 -0.00123 0.00000 + 214 6PZ -0.00256 -0.00061 -0.00051 0.00009 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 -0.01447 + 216 7PY -0.00128 -0.04477 -0.01624 0.02297 0.00000 + 217 7PZ 0.01641 0.01975 0.01432 -0.01170 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 -0.15730 + 219 8PY -0.02878 -0.55161 -0.39983 -0.22637 0.00000 + 220 8PZ 0.06532 0.32665 0.06603 0.08254 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 -0.35480 + 222 9PY 0.26042 -0.79616 -1.12107 -3.84447 0.00000 + 223 9PZ 0.12601 1.09853 0.19781 0.76908 0.00000 + 224 10D 0 0.00098 0.00067 0.00035 -0.00019 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00066 + 226 10D-1 0.00009 0.00075 0.00050 -0.00093 0.00000 + 227 10D+2 0.00005 -0.00061 -0.00025 -0.00114 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00038 + 229 11D 0 -0.01655 0.00244 -0.00332 0.00167 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.01779 + 231 11D-1 0.01113 0.02541 0.00847 0.00610 0.00000 + 232 11D+2 -0.00003 0.02995 0.00983 0.00647 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 -0.02254 + 234 12D 0 -0.05968 0.00709 -0.01324 0.11854 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.13879 + 236 12D-1 -0.06169 0.03127 -0.03257 0.01830 0.00000 + 237 12D+2 -0.05902 -0.04711 -0.09063 0.00959 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02959 + 239 13F 0 -0.00047 -0.00138 -0.00013 0.00009 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00072 + 241 13F-1 -0.00074 -0.00059 -0.00062 -0.00019 0.00000 + 242 13F+2 -0.00089 -0.00225 0.00019 -0.00051 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00179 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00185 + 245 13F-3 0.00034 0.00141 0.00110 0.00051 0.00000 + 246 14F 0 0.01306 0.01305 0.00637 -0.01151 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01749 + 248 14F-1 -0.01217 -0.00389 -0.00547 0.00620 0.00000 + 249 14F+2 0.00995 0.01515 0.00115 -0.00290 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.02377 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00103 + 252 14F-3 -0.00314 -0.01061 -0.02779 -0.00793 0.00000 + 253 5 H 1S -0.00149 0.00002 0.00122 0.00382 0.00000 + 254 2S -0.01839 -0.02888 0.00366 0.04377 0.00000 + 255 3S 0.49606 -2.16664 1.48702 -0.49933 0.00000 + 256 4S 1.78287 -6.78095 7.64092 -20.00281 0.00000 + 257 5S -7.85149 -1.49238 4.70242 13.47805 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00196 + 259 6PY 0.00095 -0.00088 -0.00008 0.00123 0.00000 + 260 6PZ -0.00256 0.00061 -0.00051 -0.00009 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.01447 + 262 7PY -0.00128 0.04477 -0.01624 -0.02297 0.00000 + 263 7PZ 0.01641 -0.01975 0.01432 0.01170 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.15730 + 265 8PY -0.02878 0.55161 -0.39983 0.22637 0.00000 + 266 8PZ 0.06532 -0.32665 0.06603 -0.08254 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.35480 + 268 9PY 0.26042 0.79616 -1.12107 3.84447 0.00000 + 269 9PZ 0.12601 -1.09853 0.19781 -0.76908 0.00000 + 270 10D 0 -0.00098 0.00067 -0.00035 -0.00019 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00066 + 272 10D-1 -0.00009 0.00075 -0.00050 -0.00093 0.00000 + 273 10D+2 -0.00005 -0.00061 0.00025 -0.00114 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00038 + 275 11D 0 0.01655 0.00244 0.00332 0.00167 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.01779 + 277 11D-1 -0.01113 0.02541 -0.00847 0.00610 0.00000 + 278 11D+2 0.00003 0.02995 -0.00983 0.00647 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 -0.02254 + 280 12D 0 0.05968 0.00709 0.01324 0.11854 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.13879 + 282 12D-1 0.06169 0.03127 0.03257 0.01830 0.00000 + 283 12D+2 0.05902 -0.04711 0.09063 0.00959 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02959 + 285 13F 0 -0.00047 0.00138 -0.00013 -0.00009 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00072 + 287 13F-1 -0.00074 0.00059 -0.00062 0.00019 0.00000 + 288 13F+2 -0.00089 0.00225 0.00019 0.00051 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00179 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00185 + 291 13F-3 0.00034 -0.00141 0.00110 -0.00051 0.00000 + 292 14F 0 0.01306 -0.01305 0.00637 0.01151 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.01749 + 294 14F-1 -0.01217 0.00389 -0.00547 -0.00620 0.00000 + 295 14F+2 0.00995 -0.01515 0.00115 0.00290 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 -0.02377 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00103 + 298 14F-3 -0.00314 0.01061 -0.02779 0.00793 0.00000 + 299 6 H 1S -0.00149 0.00002 -0.00122 -0.00382 0.00000 + 300 2S -0.01839 -0.02888 -0.00366 -0.04377 0.00000 + 301 3S 0.49606 -2.16664 -1.48702 0.49933 0.00000 + 302 4S 1.78287 -6.78095 -7.64092 20.00281 0.00000 + 303 5S -7.85149 -1.49238 -4.70242 -13.47805 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00196 + 305 6PY -0.00095 0.00088 -0.00008 0.00123 0.00000 + 306 6PZ -0.00256 0.00061 0.00051 0.00009 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.01447 + 308 7PY 0.00128 -0.04477 -0.01624 -0.02297 0.00000 + 309 7PZ 0.01641 -0.01975 -0.01432 -0.01170 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.15730 + 311 8PY 0.02878 -0.55161 -0.39983 0.22637 0.00000 + 312 8PZ 0.06532 -0.32665 -0.06603 0.08254 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.35480 + 314 9PY -0.26042 -0.79616 -1.12107 3.84447 0.00000 + 315 9PZ 0.12601 -1.09853 -0.19781 0.76908 0.00000 + 316 10D 0 -0.00098 0.00067 0.00035 0.00019 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00066 + 318 10D-1 0.00009 -0.00075 -0.00050 -0.00093 0.00000 + 319 10D+2 -0.00005 -0.00061 -0.00025 0.00114 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00038 + 321 11D 0 0.01655 0.00244 -0.00332 -0.00167 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.01779 + 323 11D-1 0.01113 -0.02541 -0.00847 0.00610 0.00000 + 324 11D+2 0.00003 0.02995 0.00983 -0.00647 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.02254 + 326 12D 0 0.05968 0.00709 -0.01324 -0.11854 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.13879 + 328 12D-1 -0.06169 -0.03127 0.03257 0.01830 0.00000 + 329 12D+2 0.05902 -0.04711 -0.09063 -0.00959 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.02959 + 331 13F 0 -0.00047 0.00138 0.00013 0.00009 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00072 + 333 13F-1 0.00074 -0.00059 -0.00062 0.00019 0.00000 + 334 13F+2 -0.00089 0.00225 -0.00019 -0.00051 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00179 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00185 + 337 13F-3 -0.00034 0.00141 0.00110 -0.00051 0.00000 + 338 14F 0 0.01306 -0.01305 -0.00637 -0.01151 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.01749 + 340 14F-1 0.01217 -0.00389 -0.00547 -0.00620 0.00000 + 341 14F+2 0.00995 -0.01515 -0.00115 -0.00290 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.02377 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00103 + 344 14F-3 0.00314 -0.01061 -0.02779 0.00793 0.00000 + 21 22 23 24 25 + (B1U)--V (AG)--V (B1G)--V (B2U)--V (B1U)--V + Eigenvalues -- 0.16155 0.17691 0.20068 0.20935 0.23900 + 1 1 C 1S 0.01609 0.00337 0.00000 0.00000 -0.01098 + 2 2S -0.03318 -0.00505 0.00000 0.00000 0.01467 + 3 3S -0.21393 -0.08538 0.00000 0.00000 0.22265 + 4 4S 0.74017 0.51820 0.00000 0.00000 -3.21239 + 5 5S 12.73909 6.93361 0.00000 0.00000 -14.28173 + 6 6S 56.90993 -0.61007 0.00000 0.00000 31.13133 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.02469 0.00000 + 9 7PZ -0.01052 -0.01223 0.00000 0.00000 0.00471 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -0.00821 0.00000 + 12 8PZ -0.03839 -0.03396 0.00000 0.00000 0.01902 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -1.13868 0.00000 + 15 9PZ -0.47662 1.36274 0.00000 0.00000 -1.42530 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -3.00340 0.00000 + 18 10PZ 10.80214 1.64746 0.00000 0.00000 6.05163 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.94074 0.00000 + 21 11PZ -11.12240 0.35525 0.00000 0.00000 -4.11627 + 22 12D 0 -0.00035 -0.00018 0.00000 0.00000 -0.00161 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 -0.00132 0.00000 + 25 12D+2 0.00300 -0.00159 0.00000 0.00000 -0.00517 + 26 12D-2 0.00000 0.00000 0.00819 0.00000 0.00000 + 27 13D 0 0.01862 0.00549 0.00000 0.00000 -0.01207 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 -0.08753 0.00000 + 30 13D+2 -0.04801 -0.05046 0.00000 0.00000 0.12949 + 31 13D-2 0.00000 0.00000 -0.05681 0.00000 0.00000 + 32 14D 0 0.37454 0.64730 0.00000 0.00000 0.94631 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 -0.20431 0.00000 + 35 14D+2 -0.58143 -0.51016 0.00000 0.00000 1.16818 + 36 14D-2 0.00000 0.00000 -0.72901 0.00000 0.00000 + 37 15D 0 -2.80521 1.85929 0.00000 0.00000 -2.06107 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 2.83155 0.00000 + 40 15D+2 -5.32085 0.83973 0.00000 0.00000 -4.25462 + 41 15D-2 0.00000 0.00000 -0.59680 0.00000 0.00000 + 42 16F 0 -0.00136 -0.00122 0.00000 0.00000 0.00092 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.00169 0.00000 + 45 16F+2 -0.00350 -0.00383 0.00000 0.00000 0.00503 + 46 16F-2 0.00000 0.00000 0.00144 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00260 0.00000 + 49 17F 0 -0.07626 -0.04265 0.00000 0.00000 0.14638 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.06427 0.00000 + 52 17F+2 -0.08203 -0.08743 0.00000 0.00000 0.17212 + 53 17F-2 0.00000 0.00000 -0.10240 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.05644 0.00000 + 56 18F 0 -0.98914 -0.49275 0.00000 0.00000 -0.12723 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.30226 0.00000 + 59 18F+2 -1.31894 -0.41667 0.00000 0.00000 -0.36746 + 60 18F-2 0.00000 0.00000 -0.15631 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.10298 0.00000 + 63 19G 0 -0.00604 -0.00089 0.00000 0.00000 0.00334 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00678 0.00000 + 66 19G+2 -0.00443 -0.00244 0.00000 0.00000 0.00078 + 67 19G-2 0.00000 0.00000 -0.00411 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00279 0.00000 + 70 19G+4 0.00085 -0.00101 0.00000 0.00000 -0.00421 + 71 19G-4 0.00000 0.00000 0.00687 0.00000 0.00000 + 72 20G 0 0.04345 -0.04652 0.00000 0.00000 -0.10443 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.02170 0.00000 + 75 20G+2 0.02808 -0.06064 0.00000 0.00000 -0.13922 + 76 20G-2 0.00000 0.00000 -0.01954 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00230 0.00000 + 79 20G+4 0.02457 0.00323 0.00000 0.00000 -0.04580 + 80 20G-4 0.00000 0.00000 0.01922 0.00000 0.00000 + 81 2 C 1S -0.01609 0.00337 0.00000 0.00000 0.01098 + 82 2S 0.03318 -0.00505 0.00000 0.00000 -0.01467 + 83 3S 0.21393 -0.08538 0.00000 0.00000 -0.22265 + 84 4S -0.74017 0.51820 0.00000 0.00000 3.21239 + 85 5S -12.73909 6.93361 0.00000 0.00000 14.28173 + 86 6S -56.90993 -0.61007 0.00000 0.00000 -31.13133 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.02469 0.00000 + 89 7PZ -0.01052 0.01223 0.00000 0.00000 0.00471 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00821 0.00000 + 92 8PZ -0.03839 0.03396 0.00000 0.00000 0.01902 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -1.13868 0.00000 + 95 9PZ -0.47662 -1.36274 0.00000 0.00000 -1.42530 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -3.00340 0.00000 + 98 10PZ 10.80214 -1.64746 0.00000 0.00000 6.05163 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.94074 0.00000 + 101 11PZ -11.12240 -0.35525 0.00000 0.00000 -4.11627 + 102 12D 0 0.00035 -0.00018 0.00000 0.00000 0.00161 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00132 0.00000 + 105 12D+2 -0.00300 -0.00159 0.00000 0.00000 0.00517 + 106 12D-2 0.00000 0.00000 0.00819 0.00000 0.00000 + 107 13D 0 -0.01862 0.00549 0.00000 0.00000 0.01207 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.08753 0.00000 + 110 13D+2 0.04801 -0.05046 0.00000 0.00000 -0.12949 + 111 13D-2 0.00000 0.00000 -0.05681 0.00000 0.00000 + 112 14D 0 -0.37454 0.64730 0.00000 0.00000 -0.94631 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.20431 0.00000 + 115 14D+2 0.58143 -0.51016 0.00000 0.00000 -1.16818 + 116 14D-2 0.00000 0.00000 -0.72901 0.00000 0.00000 + 117 15D 0 2.80521 1.85929 0.00000 0.00000 2.06107 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -2.83155 0.00000 + 120 15D+2 5.32085 0.83973 0.00000 0.00000 4.25462 + 121 15D-2 0.00000 0.00000 -0.59680 0.00000 0.00000 + 122 16F 0 -0.00136 0.00122 0.00000 0.00000 0.00092 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00169 0.00000 + 125 16F+2 -0.00350 0.00383 0.00000 0.00000 0.00503 + 126 16F-2 0.00000 0.00000 -0.00144 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00260 0.00000 + 129 17F 0 -0.07626 0.04265 0.00000 0.00000 0.14638 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.06427 0.00000 + 132 17F+2 -0.08203 0.08743 0.00000 0.00000 0.17212 + 133 17F-2 0.00000 0.00000 0.10240 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.05644 0.00000 + 136 18F 0 -0.98914 0.49275 0.00000 0.00000 -0.12723 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.30226 0.00000 + 139 18F+2 -1.31894 0.41667 0.00000 0.00000 -0.36746 + 140 18F-2 0.00000 0.00000 0.15631 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.10298 0.00000 + 143 19G 0 0.00604 -0.00089 0.00000 0.00000 -0.00334 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00678 0.00000 + 146 19G+2 0.00443 -0.00244 0.00000 0.00000 -0.00078 + 147 19G-2 0.00000 0.00000 -0.00411 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00279 0.00000 + 150 19G+4 -0.00085 -0.00101 0.00000 0.00000 0.00421 + 151 19G-4 0.00000 0.00000 0.00687 0.00000 0.00000 + 152 20G 0 -0.04345 -0.04652 0.00000 0.00000 0.10443 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.02170 0.00000 + 155 20G+2 -0.02808 -0.06064 0.00000 0.00000 0.13922 + 156 20G-2 0.00000 0.00000 -0.01954 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 -0.00230 0.00000 + 159 20G+4 -0.02457 0.00323 0.00000 0.00000 0.04580 + 160 20G-4 0.00000 0.00000 0.01922 0.00000 0.00000 + 161 3 H 1S 0.00195 0.00833 0.00000 -0.00705 -0.00760 + 162 2S -0.01321 -0.01916 0.00000 -0.04450 -0.03410 + 163 3S -3.22163 -2.17793 0.00000 1.25650 2.20481 + 164 4S -18.57402 -1.53549 0.00000 4.42820 -4.10828 + 165 5S 2.81201 -0.00595 0.00000 -0.43720 0.88567 + 166 6PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 167 6PY -0.00299 -0.00656 0.00000 0.00147 0.00400 + 168 6PZ -0.00465 -0.00140 0.00000 0.00163 0.00583 + 169 7PX 0.00000 0.00000 0.00889 0.00000 0.00000 + 170 7PY 0.05356 0.07216 0.00000 -0.01766 -0.05251 + 171 7PZ 0.05685 0.01363 0.00000 -0.03049 -0.07834 + 172 8PX 0.00000 0.00000 0.54483 0.00000 0.00000 + 173 8PY 0.22852 0.64523 0.00000 -0.48283 -0.80027 + 174 8PZ 0.10269 0.05207 0.00000 -0.49720 -1.26148 + 175 9PX 0.00000 0.00000 1.76731 0.00000 0.00000 + 176 9PY 0.58530 2.43391 0.00000 -1.88241 -2.83693 + 177 9PZ 2.36684 -0.81853 0.00000 -3.74281 -1.97659 + 178 10D 0 -0.00009 -0.00261 0.00000 -0.00142 -0.00202 + 179 10D+1 0.00000 0.00000 0.00287 0.00000 0.00000 + 180 10D-1 -0.00157 0.00023 0.00000 -0.00305 -0.00269 + 181 10D+2 0.00181 -0.00191 0.00000 -0.00023 0.00170 + 182 10D-2 0.00000 0.00000 0.00413 0.00000 0.00000 + 183 11D 0 0.00090 0.04361 0.00000 0.02707 0.04341 + 184 11D+1 0.00000 0.00000 -0.03766 0.00000 0.00000 + 185 11D-1 -0.01907 -0.02357 0.00000 0.06949 0.09703 + 186 11D+2 0.01120 0.04257 0.00000 -0.01358 -0.04760 + 187 11D-2 0.00000 0.00000 -0.06458 0.00000 0.00000 + 188 12D 0 -0.06319 0.29652 0.00000 0.30328 0.17448 + 189 12D+1 0.00000 0.00000 -0.22600 0.00000 0.00000 + 190 12D-1 0.09354 -0.17940 0.00000 0.30991 0.55621 + 191 12D+2 -0.31507 0.22965 0.00000 -0.12962 -0.26950 + 192 12D-2 0.00000 0.00000 -0.40775 0.00000 0.00000 + 193 13F 0 -0.00194 -0.00153 0.00000 0.00307 0.00078 + 194 13F+1 0.00000 0.00000 -0.00036 0.00000 0.00000 + 195 13F-1 -0.00144 -0.00069 0.00000 -0.00289 -0.00346 + 196 13F+2 -0.00117 -0.00073 0.00000 0.00360 0.00283 + 197 13F-2 0.00000 0.00000 0.00289 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00398 0.00000 0.00000 + 199 13F-3 -0.00143 0.00053 0.00000 0.00118 0.00148 + 200 14F 0 0.01558 -0.02880 0.00000 -0.01541 0.02240 + 201 14F+1 0.00000 0.00000 0.00537 0.00000 0.00000 + 202 14F-1 0.02045 -0.01676 0.00000 -0.05117 -0.00419 + 203 14F+2 0.01450 -0.03678 0.00000 0.03255 0.02501 + 204 14F-2 0.00000 0.00000 0.04728 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.05000 0.00000 0.00000 + 206 14F-3 0.00812 -0.03222 0.00000 0.00328 0.02379 + 207 4 H 1S 0.00195 0.00833 0.00000 0.00705 -0.00760 + 208 2S -0.01321 -0.01916 0.00000 0.04450 -0.03410 + 209 3S -3.22163 -2.17793 0.00000 -1.25650 2.20481 + 210 4S -18.57402 -1.53549 0.00000 -4.42820 -4.10828 + 211 5S 2.81201 -0.00595 0.00000 0.43720 0.88567 + 212 6PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 213 6PY 0.00299 0.00656 0.00000 0.00147 -0.00400 + 214 6PZ -0.00465 -0.00140 0.00000 -0.00163 0.00583 + 215 7PX 0.00000 0.00000 -0.00889 0.00000 0.00000 + 216 7PY -0.05356 -0.07216 0.00000 -0.01766 0.05251 + 217 7PZ 0.05685 0.01363 0.00000 0.03049 -0.07834 + 218 8PX 0.00000 0.00000 -0.54483 0.00000 0.00000 + 219 8PY -0.22852 -0.64523 0.00000 -0.48283 0.80027 + 220 8PZ 0.10269 0.05207 0.00000 0.49720 -1.26148 + 221 9PX 0.00000 0.00000 -1.76731 0.00000 0.00000 + 222 9PY -0.58530 -2.43391 0.00000 -1.88241 2.83693 + 223 9PZ 2.36684 -0.81853 0.00000 3.74281 -1.97659 + 224 10D 0 -0.00009 -0.00261 0.00000 0.00142 -0.00202 + 225 10D+1 0.00000 0.00000 -0.00287 0.00000 0.00000 + 226 10D-1 0.00157 -0.00023 0.00000 -0.00305 0.00269 + 227 10D+2 0.00181 -0.00191 0.00000 0.00023 0.00170 + 228 10D-2 0.00000 0.00000 0.00413 0.00000 0.00000 + 229 11D 0 0.00090 0.04361 0.00000 -0.02707 0.04341 + 230 11D+1 0.00000 0.00000 0.03766 0.00000 0.00000 + 231 11D-1 0.01907 0.02357 0.00000 0.06949 -0.09703 + 232 11D+2 0.01120 0.04257 0.00000 0.01358 -0.04760 + 233 11D-2 0.00000 0.00000 -0.06458 0.00000 0.00000 + 234 12D 0 -0.06319 0.29652 0.00000 -0.30328 0.17448 + 235 12D+1 0.00000 0.00000 0.22600 0.00000 0.00000 + 236 12D-1 -0.09354 0.17940 0.00000 0.30991 -0.55621 + 237 12D+2 -0.31507 0.22965 0.00000 0.12962 -0.26950 + 238 12D-2 0.00000 0.00000 -0.40775 0.00000 0.00000 + 239 13F 0 -0.00194 -0.00153 0.00000 -0.00307 0.00078 + 240 13F+1 0.00000 0.00000 0.00036 0.00000 0.00000 + 241 13F-1 0.00144 0.00069 0.00000 -0.00289 0.00346 + 242 13F+2 -0.00117 -0.00073 0.00000 -0.00360 0.00283 + 243 13F-2 0.00000 0.00000 0.00289 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00398 0.00000 0.00000 + 245 13F-3 0.00143 -0.00053 0.00000 0.00118 -0.00148 + 246 14F 0 0.01558 -0.02880 0.00000 0.01541 0.02240 + 247 14F+1 0.00000 0.00000 -0.00537 0.00000 0.00000 + 248 14F-1 -0.02045 0.01676 0.00000 -0.05117 0.00419 + 249 14F+2 0.01450 -0.03678 0.00000 -0.03255 0.02501 + 250 14F-2 0.00000 0.00000 0.04728 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.05000 0.00000 0.00000 + 252 14F-3 -0.00812 0.03222 0.00000 0.00328 -0.02379 + 253 5 H 1S -0.00195 0.00833 0.00000 -0.00705 0.00760 + 254 2S 0.01321 -0.01916 0.00000 -0.04450 0.03410 + 255 3S 3.22163 -2.17793 0.00000 1.25650 -2.20481 + 256 4S 18.57402 -1.53549 0.00000 4.42820 4.10828 + 257 5S -2.81201 -0.00595 0.00000 -0.43720 -0.88567 + 258 6PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 259 6PY 0.00299 -0.00656 0.00000 0.00147 -0.00400 + 260 6PZ -0.00465 0.00140 0.00000 -0.00163 0.00583 + 261 7PX 0.00000 0.00000 0.00889 0.00000 0.00000 + 262 7PY -0.05356 0.07216 0.00000 -0.01766 0.05251 + 263 7PZ 0.05685 -0.01363 0.00000 0.03049 -0.07834 + 264 8PX 0.00000 0.00000 0.54483 0.00000 0.00000 + 265 8PY -0.22852 0.64523 0.00000 -0.48283 0.80027 + 266 8PZ 0.10269 -0.05207 0.00000 0.49720 -1.26148 + 267 9PX 0.00000 0.00000 1.76731 0.00000 0.00000 + 268 9PY -0.58530 2.43391 0.00000 -1.88241 2.83693 + 269 9PZ 2.36684 0.81853 0.00000 3.74281 -1.97659 + 270 10D 0 0.00009 -0.00261 0.00000 -0.00142 0.00202 + 271 10D+1 0.00000 0.00000 -0.00287 0.00000 0.00000 + 272 10D-1 -0.00157 -0.00023 0.00000 0.00305 -0.00269 + 273 10D+2 -0.00181 -0.00191 0.00000 -0.00023 -0.00170 + 274 10D-2 0.00000 0.00000 0.00413 0.00000 0.00000 + 275 11D 0 -0.00090 0.04361 0.00000 0.02707 -0.04341 + 276 11D+1 0.00000 0.00000 0.03766 0.00000 0.00000 + 277 11D-1 -0.01907 0.02357 0.00000 -0.06949 0.09703 + 278 11D+2 -0.01120 0.04257 0.00000 -0.01358 0.04760 + 279 11D-2 0.00000 0.00000 -0.06458 0.00000 0.00000 + 280 12D 0 0.06319 0.29652 0.00000 0.30328 -0.17448 + 281 12D+1 0.00000 0.00000 0.22600 0.00000 0.00000 + 282 12D-1 0.09354 0.17940 0.00000 -0.30991 0.55621 + 283 12D+2 0.31507 0.22965 0.00000 -0.12962 0.26950 + 284 12D-2 0.00000 0.00000 -0.40775 0.00000 0.00000 + 285 13F 0 -0.00194 0.00153 0.00000 -0.00307 0.00078 + 286 13F+1 0.00000 0.00000 -0.00036 0.00000 0.00000 + 287 13F-1 0.00144 -0.00069 0.00000 -0.00289 0.00346 + 288 13F+2 -0.00117 0.00073 0.00000 -0.00360 0.00283 + 289 13F-2 0.00000 0.00000 -0.00289 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00398 0.00000 0.00000 + 291 13F-3 0.00143 0.00053 0.00000 0.00118 -0.00148 + 292 14F 0 0.01558 0.02880 0.00000 0.01541 0.02240 + 293 14F+1 0.00000 0.00000 0.00537 0.00000 0.00000 + 294 14F-1 -0.02045 -0.01676 0.00000 -0.05117 0.00419 + 295 14F+2 0.01450 0.03678 0.00000 -0.03255 0.02501 + 296 14F-2 0.00000 0.00000 -0.04728 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 -0.05000 0.00000 0.00000 + 298 14F-3 -0.00812 -0.03222 0.00000 0.00328 -0.02379 + 299 6 H 1S -0.00195 0.00833 0.00000 0.00705 0.00760 + 300 2S 0.01321 -0.01916 0.00000 0.04450 0.03410 + 301 3S 3.22163 -2.17793 0.00000 -1.25650 -2.20481 + 302 4S 18.57402 -1.53549 0.00000 -4.42820 4.10828 + 303 5S -2.81201 -0.00595 0.00000 0.43720 -0.88567 + 304 6PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 305 6PY -0.00299 0.00656 0.00000 0.00147 0.00400 + 306 6PZ -0.00465 0.00140 0.00000 0.00163 0.00583 + 307 7PX 0.00000 0.00000 -0.00889 0.00000 0.00000 + 308 7PY 0.05356 -0.07216 0.00000 -0.01766 -0.05251 + 309 7PZ 0.05685 -0.01363 0.00000 -0.03049 -0.07834 + 310 8PX 0.00000 0.00000 -0.54483 0.00000 0.00000 + 311 8PY 0.22852 -0.64523 0.00000 -0.48283 -0.80027 + 312 8PZ 0.10269 -0.05207 0.00000 -0.49720 -1.26148 + 313 9PX 0.00000 0.00000 -1.76731 0.00000 0.00000 + 314 9PY 0.58530 -2.43391 0.00000 -1.88241 -2.83693 + 315 9PZ 2.36684 0.81853 0.00000 -3.74281 -1.97659 + 316 10D 0 0.00009 -0.00261 0.00000 0.00142 0.00202 + 317 10D+1 0.00000 0.00000 0.00287 0.00000 0.00000 + 318 10D-1 0.00157 0.00023 0.00000 0.00305 0.00269 + 319 10D+2 -0.00181 -0.00191 0.00000 0.00023 -0.00170 + 320 10D-2 0.00000 0.00000 0.00413 0.00000 0.00000 + 321 11D 0 -0.00090 0.04361 0.00000 -0.02707 -0.04341 + 322 11D+1 0.00000 0.00000 -0.03766 0.00000 0.00000 + 323 11D-1 0.01907 -0.02357 0.00000 -0.06949 -0.09703 + 324 11D+2 -0.01120 0.04257 0.00000 0.01358 0.04760 + 325 11D-2 0.00000 0.00000 -0.06458 0.00000 0.00000 + 326 12D 0 0.06319 0.29652 0.00000 -0.30328 -0.17448 + 327 12D+1 0.00000 0.00000 -0.22600 0.00000 0.00000 + 328 12D-1 -0.09354 -0.17940 0.00000 -0.30991 -0.55621 + 329 12D+2 0.31507 0.22965 0.00000 0.12962 0.26950 + 330 12D-2 0.00000 0.00000 -0.40775 0.00000 0.00000 + 331 13F 0 -0.00194 0.00153 0.00000 0.00307 0.00078 + 332 13F+1 0.00000 0.00000 0.00036 0.00000 0.00000 + 333 13F-1 -0.00144 0.00069 0.00000 -0.00289 -0.00346 + 334 13F+2 -0.00117 0.00073 0.00000 0.00360 0.00283 + 335 13F-2 0.00000 0.00000 -0.00289 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00398 0.00000 0.00000 + 337 13F-3 -0.00143 -0.00053 0.00000 0.00118 0.00148 + 338 14F 0 0.01558 0.02880 0.00000 -0.01541 0.02240 + 339 14F+1 0.00000 0.00000 -0.00537 0.00000 0.00000 + 340 14F-1 0.02045 0.01676 0.00000 -0.05117 -0.00419 + 341 14F+2 0.01450 0.03678 0.00000 0.03255 0.02501 + 342 14F-2 0.00000 0.00000 -0.04728 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.05000 0.00000 0.00000 + 344 14F-3 0.00812 0.03222 0.00000 0.00328 0.02379 + 26 27 28 29 30 + (AG)--V (AU)--V (B3U)--V (B1U)--V (B2U)--V + Eigenvalues -- 0.24678 0.25232 0.25300 0.26751 0.27407 + 1 1 C 1S 0.00916 0.00000 0.00000 0.01623 0.00000 + 2 2S -0.01339 0.00000 0.00000 -0.03065 0.00000 + 3 3S 0.00177 0.00000 0.00000 -0.21328 0.00000 + 4 4S 0.59346 0.00000 0.00000 1.07532 0.00000 + 5 5S 1.75871 0.00000 0.00000 19.55932 0.00000 + 6 6S -0.12466 0.00000 0.00000 36.45294 0.00000 + 7 7PX 0.00000 0.00000 0.02882 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.01950 + 9 7PZ 0.02774 0.00000 0.00000 0.00320 0.00000 + 10 8PX 0.00000 0.00000 0.02294 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.06992 + 12 8PZ -0.08488 0.00000 0.00000 0.02630 0.00000 + 13 9PX 0.00000 0.00000 0.86560 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.42128 + 15 9PZ 0.08918 0.00000 0.00000 -2.43405 0.00000 + 16 10PX 0.00000 0.00000 3.51442 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.50116 + 18 10PZ 4.14573 0.00000 0.00000 -20.20266 0.00000 + 19 11PX 0.00000 0.00000 0.87621 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 2.73458 + 21 11PZ 3.20918 0.00000 0.00000 -12.37096 0.00000 + 22 12D 0 -0.00626 0.00000 0.00000 -0.00702 0.00000 + 23 12D+1 0.00000 0.00000 -0.00731 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00230 + 25 12D+2 -0.00029 0.00000 0.00000 0.00130 0.00000 + 26 12D-2 0.00000 0.00926 0.00000 0.00000 0.00000 + 27 13D 0 0.05089 0.00000 0.00000 0.13925 0.00000 + 28 13D+1 0.00000 0.00000 0.03701 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.06083 + 30 13D+2 0.02243 0.00000 0.00000 -0.00424 0.00000 + 31 13D-2 0.00000 -0.07149 0.00000 0.00000 0.00000 + 32 14D 0 -0.40135 0.00000 0.00000 1.16564 0.00000 + 33 14D+1 0.00000 0.00000 0.55380 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.92800 + 35 14D+2 0.21092 0.00000 0.00000 -0.09111 0.00000 + 36 14D-2 0.00000 -0.92676 0.00000 0.00000 0.00000 + 37 15D 0 -2.68132 0.00000 0.00000 4.02638 0.00000 + 38 15D+1 0.00000 0.00000 0.74158 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.84378 + 40 15D+2 -0.39736 0.00000 0.00000 1.43460 0.00000 + 41 15D-2 0.00000 -3.70546 0.00000 0.00000 0.00000 + 42 16F 0 -0.00012 0.00000 0.00000 -0.00332 0.00000 + 43 16F+1 0.00000 0.00000 0.00232 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00174 + 45 16F+2 0.00032 0.00000 0.00000 -0.00119 0.00000 + 46 16F-2 0.00000 0.00258 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.00052 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00117 + 49 17F 0 0.02616 0.00000 0.00000 -0.12845 0.00000 + 50 17F+1 0.00000 0.00000 0.00708 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.16255 + 52 17F+2 -0.03735 0.00000 0.00000 0.02350 0.00000 + 53 17F-2 0.00000 -0.14181 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.08499 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.06562 + 56 18F 0 0.27445 0.00000 0.00000 0.27904 0.00000 + 57 18F+1 0.00000 0.00000 0.23749 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.25820 + 59 18F+2 -0.05043 0.00000 0.00000 0.52698 0.00000 + 60 18F-2 0.00000 -0.41521 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.17851 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.11122 + 63 19G 0 -0.00756 0.00000 0.00000 0.01189 0.00000 + 64 19G+1 0.00000 0.00000 -0.00334 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.00447 + 66 19G+2 -0.00589 0.00000 0.00000 0.00734 0.00000 + 67 19G-2 0.00000 -0.00130 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.00384 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.00241 + 70 19G+4 0.00193 0.00000 0.00000 0.00326 0.00000 + 71 19G-4 0.00000 0.00236 0.00000 0.00000 0.00000 + 72 20G 0 -0.06404 0.00000 0.00000 0.05034 0.00000 + 73 20G+1 0.00000 0.00000 0.00023 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.13381 + 75 20G+2 -0.03536 0.00000 0.00000 0.02619 0.00000 + 76 20G-2 0.00000 0.02830 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.04591 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.02971 + 79 20G+4 -0.02138 0.00000 0.00000 0.00246 0.00000 + 80 20G-4 0.00000 0.06796 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00916 0.00000 0.00000 -0.01623 0.00000 + 82 2S -0.01339 0.00000 0.00000 0.03065 0.00000 + 83 3S 0.00177 0.00000 0.00000 0.21328 0.00000 + 84 4S 0.59346 0.00000 0.00000 -1.07532 0.00000 + 85 5S 1.75871 0.00000 0.00000 -19.55932 0.00000 + 86 6S -0.12466 0.00000 0.00000 -36.45294 0.00000 + 87 7PX 0.00000 0.00000 0.02882 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.01950 + 89 7PZ -0.02774 0.00000 0.00000 0.00320 0.00000 + 90 8PX 0.00000 0.00000 0.02294 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.06992 + 92 8PZ 0.08488 0.00000 0.00000 0.02630 0.00000 + 93 9PX 0.00000 0.00000 0.86560 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -0.42128 + 95 9PZ -0.08918 0.00000 0.00000 -2.43405 0.00000 + 96 10PX 0.00000 0.00000 3.51442 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -0.50116 + 98 10PZ -4.14573 0.00000 0.00000 -20.20266 0.00000 + 99 11PX 0.00000 0.00000 0.87621 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 2.73458 + 101 11PZ -3.20918 0.00000 0.00000 -12.37096 0.00000 + 102 12D 0 -0.00626 0.00000 0.00000 0.00702 0.00000 + 103 12D+1 0.00000 0.00000 0.00731 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00230 + 105 12D+2 -0.00029 0.00000 0.00000 -0.00130 0.00000 + 106 12D-2 0.00000 -0.00926 0.00000 0.00000 0.00000 + 107 13D 0 0.05089 0.00000 0.00000 -0.13925 0.00000 + 108 13D+1 0.00000 0.00000 -0.03701 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.06083 + 110 13D+2 0.02243 0.00000 0.00000 0.00424 0.00000 + 111 13D-2 0.00000 0.07149 0.00000 0.00000 0.00000 + 112 14D 0 -0.40135 0.00000 0.00000 -1.16564 0.00000 + 113 14D+1 0.00000 0.00000 -0.55380 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.92800 + 115 14D+2 0.21092 0.00000 0.00000 0.09111 0.00000 + 116 14D-2 0.00000 0.92676 0.00000 0.00000 0.00000 + 117 15D 0 -2.68132 0.00000 0.00000 -4.02638 0.00000 + 118 15D+1 0.00000 0.00000 -0.74158 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.84378 + 120 15D+2 -0.39736 0.00000 0.00000 -1.43460 0.00000 + 121 15D-2 0.00000 3.70546 0.00000 0.00000 0.00000 + 122 16F 0 0.00012 0.00000 0.00000 -0.00332 0.00000 + 123 16F+1 0.00000 0.00000 0.00232 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00174 + 125 16F+2 -0.00032 0.00000 0.00000 -0.00119 0.00000 + 126 16F-2 0.00000 0.00258 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00052 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00117 + 129 17F 0 -0.02616 0.00000 0.00000 -0.12845 0.00000 + 130 17F+1 0.00000 0.00000 0.00708 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -0.16255 + 132 17F+2 0.03735 0.00000 0.00000 0.02350 0.00000 + 133 17F-2 0.00000 -0.14181 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.08499 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 -0.06562 + 136 18F 0 -0.27445 0.00000 0.00000 0.27904 0.00000 + 137 18F+1 0.00000 0.00000 0.23749 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.25820 + 139 18F+2 0.05043 0.00000 0.00000 0.52698 0.00000 + 140 18F-2 0.00000 -0.41521 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.17851 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 -0.11122 + 143 19G 0 -0.00756 0.00000 0.00000 -0.01189 0.00000 + 144 19G+1 0.00000 0.00000 0.00334 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00447 + 146 19G+2 -0.00589 0.00000 0.00000 -0.00734 0.00000 + 147 19G-2 0.00000 0.00130 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00384 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00241 + 150 19G+4 0.00193 0.00000 0.00000 -0.00326 0.00000 + 151 19G-4 0.00000 -0.00236 0.00000 0.00000 0.00000 + 152 20G 0 -0.06404 0.00000 0.00000 -0.05034 0.00000 + 153 20G+1 0.00000 0.00000 -0.00023 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.13381 + 155 20G+2 -0.03536 0.00000 0.00000 -0.02619 0.00000 + 156 20G-2 0.00000 -0.02830 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.04591 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.02971 + 159 20G+4 -0.02138 0.00000 0.00000 -0.00246 0.00000 + 160 20G-4 0.00000 -0.06796 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00510 0.00000 0.00000 -0.00473 0.00459 + 162 2S -0.06529 0.00000 0.00000 0.01857 -0.10373 + 163 3S 0.24908 0.00000 0.00000 0.77324 1.26936 + 164 4S -0.30364 0.00000 0.00000 9.17809 4.45873 + 165 5S -0.18216 0.00000 0.00000 5.98116 -2.42269 + 166 6PX 0.00000 0.00315 -0.00130 0.00000 0.00000 + 167 6PY 0.00078 0.00000 0.00000 0.00108 0.00226 + 168 6PZ -0.00112 0.00000 0.00000 -0.00007 -0.00141 + 169 7PX 0.00000 -0.00467 -0.00053 0.00000 0.00000 + 170 7PY 0.02572 0.00000 0.00000 -0.01914 -0.01446 + 171 7PZ 0.00057 0.00000 0.00000 0.01534 0.03493 + 172 8PX 0.00000 0.82818 -0.60973 0.00000 0.00000 + 173 8PY -0.05065 0.00000 0.00000 -0.11309 -0.96256 + 174 8PZ -0.35271 0.00000 0.00000 0.12485 0.29473 + 175 9PX 0.00000 4.29450 -2.41790 0.00000 0.00000 + 176 9PY -0.50916 0.00000 0.00000 -1.72919 -3.66378 + 177 9PZ -0.47383 0.00000 0.00000 -1.37433 1.12711 + 178 10D 0 -0.00068 0.00000 0.00000 0.00255 0.00404 + 179 10D+1 0.00000 0.00381 -0.00222 0.00000 0.00000 + 180 10D-1 -0.00122 0.00000 0.00000 -0.00004 0.00031 + 181 10D+2 0.00196 0.00000 0.00000 -0.00031 0.00366 + 182 10D-2 0.00000 0.00334 -0.00458 0.00000 0.00000 + 183 11D 0 0.03358 0.00000 0.00000 -0.03933 -0.07723 + 184 11D+1 0.00000 -0.05859 0.03594 0.00000 0.00000 + 185 11D-1 0.02386 0.00000 0.00000 -0.01331 -0.01633 + 186 11D+2 -0.00688 0.00000 0.00000 -0.00891 -0.08276 + 187 11D-2 0.00000 -0.06174 0.06189 0.00000 0.00000 + 188 12D 0 0.16966 0.00000 0.00000 -0.10502 -0.47948 + 189 12D+1 0.00000 -0.37859 0.16763 0.00000 0.00000 + 190 12D-1 0.15164 0.00000 0.00000 0.11562 -0.11106 + 191 12D+2 -0.04494 0.00000 0.00000 0.02589 -0.46868 + 192 12D-2 0.00000 -0.54068 0.48342 0.00000 0.00000 + 193 13F 0 -0.00008 0.00000 0.00000 0.00016 0.00117 + 194 13F+1 0.00000 0.00157 -0.00053 0.00000 0.00000 + 195 13F-1 -0.00502 0.00000 0.00000 0.00257 0.00448 + 196 13F+2 0.00192 0.00000 0.00000 -0.00119 0.00365 + 197 13F-2 0.00000 0.00453 -0.00444 0.00000 0.00000 + 198 13F+3 0.00000 -0.00385 0.00148 0.00000 0.00000 + 199 13F-3 0.00084 0.00000 0.00000 0.00031 0.00515 + 200 14F 0 -0.01992 0.00000 0.00000 0.02125 0.01157 + 201 14F+1 0.00000 0.01684 -0.00193 0.00000 0.00000 + 202 14F-1 -0.01817 0.00000 0.00000 0.01393 0.06389 + 203 14F+2 0.01098 0.00000 0.00000 0.01681 0.00307 + 204 14F-2 0.00000 0.05180 -0.02498 0.00000 0.00000 + 205 14F+3 0.00000 -0.03336 0.05672 0.00000 0.00000 + 206 14F-3 0.01381 0.00000 0.00000 0.00417 0.04042 + 207 4 H 1S 0.00510 0.00000 0.00000 -0.00473 -0.00459 + 208 2S -0.06529 0.00000 0.00000 0.01857 0.10373 + 209 3S 0.24908 0.00000 0.00000 0.77324 -1.26936 + 210 4S -0.30364 0.00000 0.00000 9.17809 -4.45873 + 211 5S -0.18216 0.00000 0.00000 5.98116 2.42269 + 212 6PX 0.00000 -0.00315 -0.00130 0.00000 0.00000 + 213 6PY -0.00078 0.00000 0.00000 -0.00108 0.00226 + 214 6PZ -0.00112 0.00000 0.00000 -0.00007 0.00141 + 215 7PX 0.00000 0.00467 -0.00053 0.00000 0.00000 + 216 7PY -0.02572 0.00000 0.00000 0.01914 -0.01446 + 217 7PZ 0.00057 0.00000 0.00000 0.01534 -0.03493 + 218 8PX 0.00000 -0.82818 -0.60973 0.00000 0.00000 + 219 8PY 0.05065 0.00000 0.00000 0.11309 -0.96256 + 220 8PZ -0.35271 0.00000 0.00000 0.12485 -0.29473 + 221 9PX 0.00000 -4.29450 -2.41790 0.00000 0.00000 + 222 9PY 0.50916 0.00000 0.00000 1.72919 -3.66378 + 223 9PZ -0.47383 0.00000 0.00000 -1.37433 -1.12711 + 224 10D 0 -0.00068 0.00000 0.00000 0.00255 -0.00404 + 225 10D+1 0.00000 -0.00381 -0.00222 0.00000 0.00000 + 226 10D-1 0.00122 0.00000 0.00000 0.00004 0.00031 + 227 10D+2 0.00196 0.00000 0.00000 -0.00031 -0.00366 + 228 10D-2 0.00000 0.00334 0.00458 0.00000 0.00000 + 229 11D 0 0.03358 0.00000 0.00000 -0.03933 0.07723 + 230 11D+1 0.00000 0.05859 0.03594 0.00000 0.00000 + 231 11D-1 -0.02386 0.00000 0.00000 0.01331 -0.01633 + 232 11D+2 -0.00688 0.00000 0.00000 -0.00891 0.08276 + 233 11D-2 0.00000 -0.06174 -0.06189 0.00000 0.00000 + 234 12D 0 0.16966 0.00000 0.00000 -0.10502 0.47948 + 235 12D+1 0.00000 0.37859 0.16763 0.00000 0.00000 + 236 12D-1 -0.15164 0.00000 0.00000 -0.11562 -0.11106 + 237 12D+2 -0.04494 0.00000 0.00000 0.02589 0.46868 + 238 12D-2 0.00000 -0.54068 -0.48342 0.00000 0.00000 + 239 13F 0 -0.00008 0.00000 0.00000 0.00016 -0.00117 + 240 13F+1 0.00000 -0.00157 -0.00053 0.00000 0.00000 + 241 13F-1 0.00502 0.00000 0.00000 -0.00257 0.00448 + 242 13F+2 0.00192 0.00000 0.00000 -0.00119 -0.00365 + 243 13F-2 0.00000 0.00453 0.00444 0.00000 0.00000 + 244 13F+3 0.00000 0.00385 0.00148 0.00000 0.00000 + 245 13F-3 -0.00084 0.00000 0.00000 -0.00031 0.00515 + 246 14F 0 -0.01992 0.00000 0.00000 0.02125 -0.01157 + 247 14F+1 0.00000 -0.01684 -0.00193 0.00000 0.00000 + 248 14F-1 0.01817 0.00000 0.00000 -0.01393 0.06389 + 249 14F+2 0.01098 0.00000 0.00000 0.01681 -0.00307 + 250 14F-2 0.00000 0.05180 0.02498 0.00000 0.00000 + 251 14F+3 0.00000 0.03336 0.05672 0.00000 0.00000 + 252 14F-3 -0.01381 0.00000 0.00000 -0.00417 0.04042 + 253 5 H 1S 0.00510 0.00000 0.00000 0.00473 0.00459 + 254 2S -0.06529 0.00000 0.00000 -0.01857 -0.10373 + 255 3S 0.24908 0.00000 0.00000 -0.77324 1.26936 + 256 4S -0.30364 0.00000 0.00000 -9.17809 4.45873 + 257 5S -0.18216 0.00000 0.00000 -5.98116 -2.42269 + 258 6PX 0.00000 -0.00315 -0.00130 0.00000 0.00000 + 259 6PY 0.00078 0.00000 0.00000 -0.00108 0.00226 + 260 6PZ 0.00112 0.00000 0.00000 -0.00007 0.00141 + 261 7PX 0.00000 0.00467 -0.00053 0.00000 0.00000 + 262 7PY 0.02572 0.00000 0.00000 0.01914 -0.01446 + 263 7PZ -0.00057 0.00000 0.00000 0.01534 -0.03493 + 264 8PX 0.00000 -0.82818 -0.60973 0.00000 0.00000 + 265 8PY -0.05065 0.00000 0.00000 0.11309 -0.96256 + 266 8PZ 0.35271 0.00000 0.00000 0.12485 -0.29473 + 267 9PX 0.00000 -4.29450 -2.41790 0.00000 0.00000 + 268 9PY -0.50916 0.00000 0.00000 1.72919 -3.66378 + 269 9PZ 0.47383 0.00000 0.00000 -1.37433 -1.12711 + 270 10D 0 -0.00068 0.00000 0.00000 -0.00255 0.00404 + 271 10D+1 0.00000 0.00381 0.00222 0.00000 0.00000 + 272 10D-1 0.00122 0.00000 0.00000 -0.00004 -0.00031 + 273 10D+2 0.00196 0.00000 0.00000 0.00031 0.00366 + 274 10D-2 0.00000 -0.00334 -0.00458 0.00000 0.00000 + 275 11D 0 0.03358 0.00000 0.00000 0.03933 -0.07723 + 276 11D+1 0.00000 -0.05859 -0.03594 0.00000 0.00000 + 277 11D-1 -0.02386 0.00000 0.00000 -0.01331 0.01633 + 278 11D+2 -0.00688 0.00000 0.00000 0.00891 -0.08276 + 279 11D-2 0.00000 0.06174 0.06189 0.00000 0.00000 + 280 12D 0 0.16966 0.00000 0.00000 0.10502 -0.47948 + 281 12D+1 0.00000 -0.37859 -0.16763 0.00000 0.00000 + 282 12D-1 -0.15164 0.00000 0.00000 0.11562 0.11106 + 283 12D+2 -0.04494 0.00000 0.00000 -0.02589 -0.46868 + 284 12D-2 0.00000 0.54068 0.48342 0.00000 0.00000 + 285 13F 0 0.00008 0.00000 0.00000 0.00016 -0.00117 + 286 13F+1 0.00000 -0.00157 -0.00053 0.00000 0.00000 + 287 13F-1 -0.00502 0.00000 0.00000 -0.00257 0.00448 + 288 13F+2 -0.00192 0.00000 0.00000 -0.00119 -0.00365 + 289 13F-2 0.00000 0.00453 0.00444 0.00000 0.00000 + 290 13F+3 0.00000 0.00385 0.00148 0.00000 0.00000 + 291 13F-3 0.00084 0.00000 0.00000 -0.00031 0.00515 + 292 14F 0 0.01992 0.00000 0.00000 0.02125 -0.01157 + 293 14F+1 0.00000 -0.01684 -0.00193 0.00000 0.00000 + 294 14F-1 -0.01817 0.00000 0.00000 -0.01393 0.06389 + 295 14F+2 -0.01098 0.00000 0.00000 0.01681 -0.00307 + 296 14F-2 0.00000 0.05180 0.02498 0.00000 0.00000 + 297 14F+3 0.00000 0.03336 0.05672 0.00000 0.00000 + 298 14F-3 0.01381 0.00000 0.00000 -0.00417 0.04042 + 299 6 H 1S 0.00510 0.00000 0.00000 0.00473 -0.00459 + 300 2S -0.06529 0.00000 0.00000 -0.01857 0.10373 + 301 3S 0.24908 0.00000 0.00000 -0.77324 -1.26936 + 302 4S -0.30364 0.00000 0.00000 -9.17809 -4.45873 + 303 5S -0.18216 0.00000 0.00000 -5.98116 2.42269 + 304 6PX 0.00000 0.00315 -0.00130 0.00000 0.00000 + 305 6PY -0.00078 0.00000 0.00000 0.00108 0.00226 + 306 6PZ 0.00112 0.00000 0.00000 -0.00007 -0.00141 + 307 7PX 0.00000 -0.00467 -0.00053 0.00000 0.00000 + 308 7PY -0.02572 0.00000 0.00000 -0.01914 -0.01446 + 309 7PZ -0.00057 0.00000 0.00000 0.01534 0.03493 + 310 8PX 0.00000 0.82818 -0.60973 0.00000 0.00000 + 311 8PY 0.05065 0.00000 0.00000 -0.11309 -0.96256 + 312 8PZ 0.35271 0.00000 0.00000 0.12485 0.29473 + 313 9PX 0.00000 4.29450 -2.41790 0.00000 0.00000 + 314 9PY 0.50916 0.00000 0.00000 -1.72919 -3.66378 + 315 9PZ 0.47383 0.00000 0.00000 -1.37433 1.12711 + 316 10D 0 -0.00068 0.00000 0.00000 -0.00255 -0.00404 + 317 10D+1 0.00000 -0.00381 0.00222 0.00000 0.00000 + 318 10D-1 -0.00122 0.00000 0.00000 0.00004 -0.00031 + 319 10D+2 0.00196 0.00000 0.00000 0.00031 -0.00366 + 320 10D-2 0.00000 -0.00334 0.00458 0.00000 0.00000 + 321 11D 0 0.03358 0.00000 0.00000 0.03933 0.07723 + 322 11D+1 0.00000 0.05859 -0.03594 0.00000 0.00000 + 323 11D-1 0.02386 0.00000 0.00000 0.01331 0.01633 + 324 11D+2 -0.00688 0.00000 0.00000 0.00891 0.08276 + 325 11D-2 0.00000 0.06174 -0.06189 0.00000 0.00000 + 326 12D 0 0.16966 0.00000 0.00000 0.10502 0.47948 + 327 12D+1 0.00000 0.37859 -0.16763 0.00000 0.00000 + 328 12D-1 0.15164 0.00000 0.00000 -0.11562 0.11106 + 329 12D+2 -0.04494 0.00000 0.00000 -0.02589 0.46868 + 330 12D-2 0.00000 0.54068 -0.48342 0.00000 0.00000 + 331 13F 0 0.00008 0.00000 0.00000 0.00016 0.00117 + 332 13F+1 0.00000 0.00157 -0.00053 0.00000 0.00000 + 333 13F-1 0.00502 0.00000 0.00000 0.00257 0.00448 + 334 13F+2 -0.00192 0.00000 0.00000 -0.00119 0.00365 + 335 13F-2 0.00000 0.00453 -0.00444 0.00000 0.00000 + 336 13F+3 0.00000 -0.00385 0.00148 0.00000 0.00000 + 337 13F-3 -0.00084 0.00000 0.00000 0.00031 0.00515 + 338 14F 0 0.01992 0.00000 0.00000 0.02125 0.01157 + 339 14F+1 0.00000 0.01684 -0.00193 0.00000 0.00000 + 340 14F-1 0.01817 0.00000 0.00000 0.01393 0.06389 + 341 14F+2 -0.01098 0.00000 0.00000 0.01681 0.00307 + 342 14F-2 0.00000 0.05180 -0.02498 0.00000 0.00000 + 343 14F+3 0.00000 -0.03336 0.05672 0.00000 0.00000 + 344 14F-3 -0.01381 0.00000 0.00000 0.00417 0.04042 + 31 32 33 34 35 + (B3G)--V (B3U)--V (B2G)--V (AG)--V (B3G)--V + Eigenvalues -- 0.27857 0.30301 0.31718 0.32170 0.32367 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.00955 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00800 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.07456 0.00000 + 4 4S 0.00000 0.00000 0.00000 -3.89390 0.00000 + 5 5S 0.00000 0.00000 0.00000 -4.98086 0.00000 + 6 6S 0.00000 0.00000 0.00000 7.17604 0.00000 + 7 7PX 0.00000 0.01157 0.06999 0.00000 0.00000 + 8 7PY 0.02476 0.00000 0.00000 0.00000 0.00840 + 9 7PZ 0.00000 0.00000 0.00000 0.00935 0.00000 + 10 8PX 0.00000 0.02012 0.05445 0.00000 0.00000 + 11 8PY 0.10749 0.00000 0.00000 0.00000 -0.01148 + 12 8PZ 0.00000 0.00000 0.00000 -0.02891 0.00000 + 13 9PX 0.00000 0.18668 2.01821 0.00000 0.00000 + 14 9PY -2.35395 0.00000 0.00000 0.00000 -0.61530 + 15 9PZ 0.00000 0.00000 0.00000 0.31353 0.00000 + 16 10PX 0.00000 1.81091 8.96749 0.00000 0.00000 + 17 10PY -35.11700 0.00000 0.00000 0.00000 -0.80665 + 18 10PZ 0.00000 0.00000 0.00000 1.49326 0.00000 + 19 11PX 0.00000 0.13293 3.44666 0.00000 0.00000 + 20 11PY 19.05624 0.00000 0.00000 0.00000 3.79932 + 21 11PZ 0.00000 0.00000 0.00000 0.27497 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.00035 0.00000 + 23 12D+1 0.00000 -0.00072 0.00872 0.00000 0.00000 + 24 12D-1 -0.00099 0.00000 0.00000 0.00000 0.00214 + 25 12D+2 0.00000 0.00000 0.00000 -0.00583 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.01133 0.00000 + 28 13D+1 0.00000 0.01147 -0.03982 0.00000 0.00000 + 29 13D-1 0.01069 0.00000 0.00000 0.00000 -0.05841 + 30 13D+2 0.00000 0.00000 0.00000 0.09742 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 1.42028 0.00000 + 33 14D+1 0.00000 0.07481 -1.18689 0.00000 0.00000 + 34 14D-1 0.02583 0.00000 0.00000 0.00000 -1.98903 + 35 14D+2 0.00000 0.00000 0.00000 0.16104 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 5.91278 0.00000 + 38 15D+1 0.00000 1.91083 -2.64269 0.00000 0.00000 + 39 15D-1 -12.03398 0.00000 0.00000 0.00000 -0.11170 + 40 15D+2 0.00000 0.00000 0.00000 0.28909 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00813 0.00000 + 43 16F+1 0.00000 -0.00424 -0.00485 0.00000 0.00000 + 44 16F-1 0.00020 0.00000 0.00000 0.00000 0.00255 + 45 16F+2 0.00000 0.00000 0.00000 0.00609 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00059 -0.00069 0.00000 0.00000 + 48 16F-3 0.00420 0.00000 0.00000 0.00000 0.00245 + 49 17F 0 0.00000 0.00000 0.00000 -0.03588 0.00000 + 50 17F+1 0.00000 0.02502 0.18750 0.00000 0.00000 + 51 17F-1 -0.11531 0.00000 0.00000 0.00000 -0.34152 + 52 17F+2 0.00000 0.00000 0.00000 -0.02962 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -0.00988 -0.10066 0.00000 0.00000 + 55 17F-3 0.03970 0.00000 0.00000 0.00000 -0.08497 + 56 18F 0 0.00000 0.00000 0.00000 -0.09020 0.00000 + 57 18F+1 0.00000 -0.20577 0.48259 0.00000 0.00000 + 58 18F-1 -0.57589 0.00000 0.00000 0.00000 -0.35767 + 59 18F+2 0.00000 0.00000 0.00000 -0.01559 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -0.02681 -0.14520 0.00000 0.00000 + 62 18F-3 0.49487 0.00000 0.00000 0.00000 0.06736 + 63 19G 0 0.00000 0.00000 0.00000 -0.00385 0.00000 + 64 19G+1 0.00000 -0.00434 -0.00742 0.00000 0.00000 + 65 19G-1 0.00677 0.00000 0.00000 0.00000 -0.00736 + 66 19G+2 0.00000 0.00000 0.00000 -0.00014 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00558 -0.01221 0.00000 0.00000 + 69 19G-3 0.00736 0.00000 0.00000 0.00000 -0.00382 + 70 19G+4 0.00000 0.00000 0.00000 -0.00403 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00169 0.00000 + 73 20G+1 0.00000 0.01460 -0.09248 0.00000 0.00000 + 74 20G-1 0.13220 0.00000 0.00000 0.00000 -0.08073 + 75 20G+2 0.00000 0.00000 0.00000 -0.06043 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 -0.02499 -0.03950 0.00000 0.00000 + 78 20G-3 0.02109 0.00000 0.00000 0.00000 0.02347 + 79 20G+4 0.00000 0.00000 0.00000 0.01294 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 -0.00955 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00800 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.07456 0.00000 + 84 4S 0.00000 0.00000 0.00000 -3.89390 0.00000 + 85 5S 0.00000 0.00000 0.00000 -4.98086 0.00000 + 86 6S 0.00000 0.00000 0.00000 7.17604 0.00000 + 87 7PX 0.00000 0.01157 -0.06999 0.00000 0.00000 + 88 7PY -0.02476 0.00000 0.00000 0.00000 -0.00840 + 89 7PZ 0.00000 0.00000 0.00000 -0.00935 0.00000 + 90 8PX 0.00000 0.02012 -0.05445 0.00000 0.00000 + 91 8PY -0.10749 0.00000 0.00000 0.00000 0.01148 + 92 8PZ 0.00000 0.00000 0.00000 0.02891 0.00000 + 93 9PX 0.00000 0.18668 -2.01821 0.00000 0.00000 + 94 9PY 2.35395 0.00000 0.00000 0.00000 0.61530 + 95 9PZ 0.00000 0.00000 0.00000 -0.31353 0.00000 + 96 10PX 0.00000 1.81091 -8.96749 0.00000 0.00000 + 97 10PY 35.11700 0.00000 0.00000 0.00000 0.80665 + 98 10PZ 0.00000 0.00000 0.00000 -1.49326 0.00000 + 99 11PX 0.00000 0.13293 -3.44666 0.00000 0.00000 + 100 11PY -19.05624 0.00000 0.00000 0.00000 -3.79932 + 101 11PZ 0.00000 0.00000 0.00000 -0.27497 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 -0.00035 0.00000 + 103 12D+1 0.00000 0.00072 0.00872 0.00000 0.00000 + 104 12D-1 -0.00099 0.00000 0.00000 0.00000 0.00214 + 105 12D+2 0.00000 0.00000 0.00000 -0.00583 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.01133 0.00000 + 108 13D+1 0.00000 -0.01147 -0.03982 0.00000 0.00000 + 109 13D-1 0.01069 0.00000 0.00000 0.00000 -0.05841 + 110 13D+2 0.00000 0.00000 0.00000 0.09742 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 1.42028 0.00000 + 113 14D+1 0.00000 -0.07481 -1.18689 0.00000 0.00000 + 114 14D-1 0.02583 0.00000 0.00000 0.00000 -1.98903 + 115 14D+2 0.00000 0.00000 0.00000 0.16104 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 5.91278 0.00000 + 118 15D+1 0.00000 -1.91083 -2.64269 0.00000 0.00000 + 119 15D-1 -12.03398 0.00000 0.00000 0.00000 -0.11170 + 120 15D+2 0.00000 0.00000 0.00000 0.28909 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 -0.00813 0.00000 + 123 16F+1 0.00000 -0.00424 0.00485 0.00000 0.00000 + 124 16F-1 -0.00020 0.00000 0.00000 0.00000 -0.00255 + 125 16F+2 0.00000 0.00000 0.00000 -0.00609 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00059 0.00069 0.00000 0.00000 + 128 16F-3 -0.00420 0.00000 0.00000 0.00000 -0.00245 + 129 17F 0 0.00000 0.00000 0.00000 0.03588 0.00000 + 130 17F+1 0.00000 0.02502 -0.18750 0.00000 0.00000 + 131 17F-1 0.11531 0.00000 0.00000 0.00000 0.34152 + 132 17F+2 0.00000 0.00000 0.00000 0.02962 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.00988 0.10066 0.00000 0.00000 + 135 17F-3 -0.03970 0.00000 0.00000 0.00000 0.08497 + 136 18F 0 0.00000 0.00000 0.00000 0.09020 0.00000 + 137 18F+1 0.00000 -0.20577 -0.48259 0.00000 0.00000 + 138 18F-1 0.57589 0.00000 0.00000 0.00000 0.35767 + 139 18F+2 0.00000 0.00000 0.00000 0.01559 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 -0.02681 0.14520 0.00000 0.00000 + 142 18F-3 -0.49487 0.00000 0.00000 0.00000 -0.06736 + 143 19G 0 0.00000 0.00000 0.00000 -0.00385 0.00000 + 144 19G+1 0.00000 0.00434 -0.00742 0.00000 0.00000 + 145 19G-1 0.00677 0.00000 0.00000 0.00000 -0.00736 + 146 19G+2 0.00000 0.00000 0.00000 -0.00014 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 -0.00558 -0.01221 0.00000 0.00000 + 149 19G-3 0.00736 0.00000 0.00000 0.00000 -0.00382 + 150 19G+4 0.00000 0.00000 0.00000 -0.00403 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 -0.00169 0.00000 + 153 20G+1 0.00000 -0.01460 -0.09248 0.00000 0.00000 + 154 20G-1 0.13220 0.00000 0.00000 0.00000 -0.08073 + 155 20G+2 0.00000 0.00000 0.00000 -0.06043 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.02499 -0.03950 0.00000 0.00000 + 158 20G-3 0.02109 0.00000 0.00000 0.00000 0.02347 + 159 20G+4 0.00000 0.00000 0.00000 0.01294 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00012 0.00000 0.00000 0.00212 0.00119 + 162 2S 0.07087 0.00000 0.00000 -0.09204 -0.03108 + 163 3S 2.74944 0.00000 0.00000 0.61059 2.38396 + 164 4S 60.91176 0.00000 0.00000 -2.19666 4.07946 + 165 5S -9.87678 0.00000 0.00000 -0.60445 -2.35345 + 166 6PX 0.00000 -0.00094 0.00346 0.00000 0.00000 + 167 6PY 0.00039 0.00000 0.00000 0.00296 0.00337 + 168 6PZ 0.00267 0.00000 0.00000 0.00263 -0.00249 + 169 7PX 0.00000 0.00506 -0.01866 0.00000 0.00000 + 170 7PY -0.03987 0.00000 0.00000 -0.00830 -0.03662 + 171 7PZ -0.05231 0.00000 0.00000 -0.01462 0.03931 + 172 8PX 0.00000 -0.10123 -0.39910 0.00000 0.00000 + 173 8PY -0.60129 0.00000 0.00000 -0.21749 -1.27456 + 174 8PZ -0.54794 0.00000 0.00000 -0.74001 0.44384 + 175 9PX 0.00000 -0.86245 -1.39020 0.00000 0.00000 + 176 9PY -12.06851 0.00000 0.00000 0.75864 -3.95908 + 177 9PZ -7.36476 0.00000 0.00000 -4.37142 1.91139 + 178 10D 0 -0.00048 0.00000 0.00000 -0.00085 0.00452 + 179 10D+1 0.00000 -0.00231 -0.00262 0.00000 0.00000 + 180 10D-1 -0.00184 0.00000 0.00000 -0.00426 0.00077 + 181 10D+2 0.00021 0.00000 0.00000 0.00006 0.00483 + 182 10D-2 0.00000 0.00134 -0.00347 0.00000 0.00000 + 183 11D 0 0.00575 0.00000 0.00000 0.02673 -0.10923 + 184 11D+1 0.00000 0.01447 0.04320 0.00000 0.00000 + 185 11D-1 0.05357 0.00000 0.00000 0.07431 -0.03724 + 186 11D+2 -0.00800 0.00000 0.00000 -0.01900 -0.10207 + 187 11D-2 0.00000 -0.00465 0.06342 0.00000 0.00000 + 188 12D 0 0.01972 0.00000 0.00000 0.14693 -0.68204 + 189 12D+1 0.00000 -0.04081 0.23829 0.00000 0.00000 + 190 12D-1 0.12266 0.00000 0.00000 0.74200 -0.17990 + 191 12D+2 0.01894 0.00000 0.00000 -0.04640 -0.56676 + 192 12D-2 0.00000 0.09885 0.23631 0.00000 0.00000 + 193 13F 0 0.00168 0.00000 0.00000 -0.00125 0.00068 + 194 13F+1 0.00000 -0.00131 0.00173 0.00000 0.00000 + 195 13F-1 -0.00067 0.00000 0.00000 -0.00311 0.00818 + 196 13F+2 0.00013 0.00000 0.00000 0.00327 0.00158 + 197 13F-2 0.00000 0.00129 -0.00446 0.00000 0.00000 + 198 13F+3 0.00000 0.00117 0.00374 0.00000 0.00000 + 199 13F-3 -0.00115 0.00000 0.00000 0.00217 0.00496 + 200 14F 0 0.02535 0.00000 0.00000 0.05547 0.01456 + 201 14F+1 0.00000 0.02159 -0.02288 0.00000 0.00000 + 202 14F-1 -0.00859 0.00000 0.00000 -0.04197 0.07896 + 203 14F+2 0.02017 0.00000 0.00000 0.05403 0.00490 + 204 14F-2 0.00000 -0.00611 -0.05020 0.00000 0.00000 + 205 14F+3 0.00000 -0.00781 0.02867 0.00000 0.00000 + 206 14F-3 -0.01577 0.00000 0.00000 0.00861 0.05182 + 207 4 H 1S 0.00012 0.00000 0.00000 0.00212 -0.00119 + 208 2S -0.07087 0.00000 0.00000 -0.09204 0.03108 + 209 3S -2.74944 0.00000 0.00000 0.61059 -2.38396 + 210 4S -60.91176 0.00000 0.00000 -2.19666 -4.07946 + 211 5S 9.87678 0.00000 0.00000 -0.60445 2.35345 + 212 6PX 0.00000 -0.00094 0.00346 0.00000 0.00000 + 213 6PY 0.00039 0.00000 0.00000 -0.00296 0.00337 + 214 6PZ -0.00267 0.00000 0.00000 0.00263 0.00249 + 215 7PX 0.00000 0.00506 -0.01866 0.00000 0.00000 + 216 7PY -0.03987 0.00000 0.00000 0.00830 -0.03662 + 217 7PZ 0.05231 0.00000 0.00000 -0.01462 -0.03931 + 218 8PX 0.00000 -0.10123 -0.39910 0.00000 0.00000 + 219 8PY -0.60129 0.00000 0.00000 0.21749 -1.27456 + 220 8PZ 0.54794 0.00000 0.00000 -0.74001 -0.44384 + 221 9PX 0.00000 -0.86245 -1.39020 0.00000 0.00000 + 222 9PY -12.06851 0.00000 0.00000 -0.75864 -3.95908 + 223 9PZ 7.36476 0.00000 0.00000 -4.37142 -1.91139 + 224 10D 0 0.00048 0.00000 0.00000 -0.00085 -0.00452 + 225 10D+1 0.00000 -0.00231 -0.00262 0.00000 0.00000 + 226 10D-1 -0.00184 0.00000 0.00000 0.00426 0.00077 + 227 10D+2 -0.00021 0.00000 0.00000 0.00006 -0.00483 + 228 10D-2 0.00000 -0.00134 0.00347 0.00000 0.00000 + 229 11D 0 -0.00575 0.00000 0.00000 0.02673 0.10923 + 230 11D+1 0.00000 0.01447 0.04320 0.00000 0.00000 + 231 11D-1 0.05357 0.00000 0.00000 -0.07431 -0.03724 + 232 11D+2 0.00800 0.00000 0.00000 -0.01900 0.10207 + 233 11D-2 0.00000 0.00465 -0.06342 0.00000 0.00000 + 234 12D 0 -0.01972 0.00000 0.00000 0.14693 0.68204 + 235 12D+1 0.00000 -0.04081 0.23829 0.00000 0.00000 + 236 12D-1 0.12266 0.00000 0.00000 -0.74200 -0.17990 + 237 12D+2 -0.01894 0.00000 0.00000 -0.04640 0.56676 + 238 12D-2 0.00000 -0.09885 -0.23631 0.00000 0.00000 + 239 13F 0 -0.00168 0.00000 0.00000 -0.00125 -0.00068 + 240 13F+1 0.00000 -0.00131 0.00173 0.00000 0.00000 + 241 13F-1 -0.00067 0.00000 0.00000 0.00311 0.00818 + 242 13F+2 -0.00013 0.00000 0.00000 0.00327 -0.00158 + 243 13F-2 0.00000 -0.00129 0.00446 0.00000 0.00000 + 244 13F+3 0.00000 0.00117 0.00374 0.00000 0.00000 + 245 13F-3 -0.00115 0.00000 0.00000 -0.00217 0.00496 + 246 14F 0 -0.02535 0.00000 0.00000 0.05547 -0.01456 + 247 14F+1 0.00000 0.02159 -0.02288 0.00000 0.00000 + 248 14F-1 -0.00859 0.00000 0.00000 0.04197 0.07896 + 249 14F+2 -0.02017 0.00000 0.00000 0.05403 -0.00490 + 250 14F-2 0.00000 0.00611 0.05020 0.00000 0.00000 + 251 14F+3 0.00000 -0.00781 0.02867 0.00000 0.00000 + 252 14F-3 -0.01577 0.00000 0.00000 -0.00861 0.05182 + 253 5 H 1S 0.00012 0.00000 0.00000 0.00212 -0.00119 + 254 2S -0.07087 0.00000 0.00000 -0.09204 0.03108 + 255 3S -2.74944 0.00000 0.00000 0.61059 -2.38396 + 256 4S -60.91176 0.00000 0.00000 -2.19666 -4.07946 + 257 5S 9.87678 0.00000 0.00000 -0.60445 2.35345 + 258 6PX 0.00000 -0.00094 -0.00346 0.00000 0.00000 + 259 6PY -0.00039 0.00000 0.00000 0.00296 -0.00337 + 260 6PZ 0.00267 0.00000 0.00000 -0.00263 -0.00249 + 261 7PX 0.00000 0.00506 0.01866 0.00000 0.00000 + 262 7PY 0.03987 0.00000 0.00000 -0.00830 0.03662 + 263 7PZ -0.05231 0.00000 0.00000 0.01462 0.03931 + 264 8PX 0.00000 -0.10123 0.39910 0.00000 0.00000 + 265 8PY 0.60129 0.00000 0.00000 -0.21749 1.27456 + 266 8PZ -0.54794 0.00000 0.00000 0.74001 0.44384 + 267 9PX 0.00000 -0.86245 1.39020 0.00000 0.00000 + 268 9PY 12.06851 0.00000 0.00000 0.75864 3.95908 + 269 9PZ -7.36476 0.00000 0.00000 4.37142 1.91139 + 270 10D 0 0.00048 0.00000 0.00000 -0.00085 -0.00452 + 271 10D+1 0.00000 0.00231 -0.00262 0.00000 0.00000 + 272 10D-1 -0.00184 0.00000 0.00000 0.00426 0.00077 + 273 10D+2 -0.00021 0.00000 0.00000 0.00006 -0.00483 + 274 10D-2 0.00000 0.00134 0.00347 0.00000 0.00000 + 275 11D 0 -0.00575 0.00000 0.00000 0.02673 0.10923 + 276 11D+1 0.00000 -0.01447 0.04320 0.00000 0.00000 + 277 11D-1 0.05357 0.00000 0.00000 -0.07431 -0.03724 + 278 11D+2 0.00800 0.00000 0.00000 -0.01900 0.10207 + 279 11D-2 0.00000 -0.00465 -0.06342 0.00000 0.00000 + 280 12D 0 -0.01972 0.00000 0.00000 0.14693 0.68204 + 281 12D+1 0.00000 0.04081 0.23829 0.00000 0.00000 + 282 12D-1 0.12266 0.00000 0.00000 -0.74200 -0.17990 + 283 12D+2 -0.01894 0.00000 0.00000 -0.04640 0.56676 + 284 12D-2 0.00000 0.09885 -0.23631 0.00000 0.00000 + 285 13F 0 0.00168 0.00000 0.00000 0.00125 0.00068 + 286 13F+1 0.00000 -0.00131 -0.00173 0.00000 0.00000 + 287 13F-1 0.00067 0.00000 0.00000 -0.00311 -0.00818 + 288 13F+2 0.00013 0.00000 0.00000 -0.00327 0.00158 + 289 13F-2 0.00000 -0.00129 -0.00446 0.00000 0.00000 + 290 13F+3 0.00000 0.00117 -0.00374 0.00000 0.00000 + 291 13F-3 0.00115 0.00000 0.00000 0.00217 -0.00496 + 292 14F 0 0.02535 0.00000 0.00000 -0.05547 0.01456 + 293 14F+1 0.00000 0.02159 0.02288 0.00000 0.00000 + 294 14F-1 0.00859 0.00000 0.00000 -0.04197 -0.07896 + 295 14F+2 0.02017 0.00000 0.00000 -0.05403 0.00490 + 296 14F-2 0.00000 0.00611 -0.05020 0.00000 0.00000 + 297 14F+3 0.00000 -0.00781 -0.02867 0.00000 0.00000 + 298 14F-3 0.01577 0.00000 0.00000 0.00861 -0.05182 + 299 6 H 1S -0.00012 0.00000 0.00000 0.00212 0.00119 + 300 2S 0.07087 0.00000 0.00000 -0.09204 -0.03108 + 301 3S 2.74944 0.00000 0.00000 0.61059 2.38396 + 302 4S 60.91176 0.00000 0.00000 -2.19666 4.07946 + 303 5S -9.87678 0.00000 0.00000 -0.60445 -2.35345 + 304 6PX 0.00000 -0.00094 -0.00346 0.00000 0.00000 + 305 6PY -0.00039 0.00000 0.00000 -0.00296 -0.00337 + 306 6PZ -0.00267 0.00000 0.00000 -0.00263 0.00249 + 307 7PX 0.00000 0.00506 0.01866 0.00000 0.00000 + 308 7PY 0.03987 0.00000 0.00000 0.00830 0.03662 + 309 7PZ 0.05231 0.00000 0.00000 0.01462 -0.03931 + 310 8PX 0.00000 -0.10123 0.39910 0.00000 0.00000 + 311 8PY 0.60129 0.00000 0.00000 0.21749 1.27456 + 312 8PZ 0.54794 0.00000 0.00000 0.74001 -0.44384 + 313 9PX 0.00000 -0.86245 1.39020 0.00000 0.00000 + 314 9PY 12.06851 0.00000 0.00000 -0.75864 3.95908 + 315 9PZ 7.36476 0.00000 0.00000 4.37142 -1.91139 + 316 10D 0 -0.00048 0.00000 0.00000 -0.00085 0.00452 + 317 10D+1 0.00000 0.00231 -0.00262 0.00000 0.00000 + 318 10D-1 -0.00184 0.00000 0.00000 -0.00426 0.00077 + 319 10D+2 0.00021 0.00000 0.00000 0.00006 0.00483 + 320 10D-2 0.00000 -0.00134 -0.00347 0.00000 0.00000 + 321 11D 0 0.00575 0.00000 0.00000 0.02673 -0.10923 + 322 11D+1 0.00000 -0.01447 0.04320 0.00000 0.00000 + 323 11D-1 0.05357 0.00000 0.00000 0.07431 -0.03724 + 324 11D+2 -0.00800 0.00000 0.00000 -0.01900 -0.10207 + 325 11D-2 0.00000 0.00465 0.06342 0.00000 0.00000 + 326 12D 0 0.01972 0.00000 0.00000 0.14693 -0.68204 + 327 12D+1 0.00000 0.04081 0.23829 0.00000 0.00000 + 328 12D-1 0.12266 0.00000 0.00000 0.74200 -0.17990 + 329 12D+2 0.01894 0.00000 0.00000 -0.04640 -0.56676 + 330 12D-2 0.00000 -0.09885 0.23631 0.00000 0.00000 + 331 13F 0 -0.00168 0.00000 0.00000 0.00125 -0.00068 + 332 13F+1 0.00000 -0.00131 -0.00173 0.00000 0.00000 + 333 13F-1 0.00067 0.00000 0.00000 0.00311 -0.00818 + 334 13F+2 -0.00013 0.00000 0.00000 -0.00327 -0.00158 + 335 13F-2 0.00000 0.00129 0.00446 0.00000 0.00000 + 336 13F+3 0.00000 0.00117 -0.00374 0.00000 0.00000 + 337 13F-3 0.00115 0.00000 0.00000 -0.00217 -0.00496 + 338 14F 0 -0.02535 0.00000 0.00000 -0.05547 -0.01456 + 339 14F+1 0.00000 0.02159 0.02288 0.00000 0.00000 + 340 14F-1 0.00859 0.00000 0.00000 0.04197 -0.07896 + 341 14F+2 -0.02017 0.00000 0.00000 -0.05403 -0.00490 + 342 14F-2 0.00000 -0.00611 0.05020 0.00000 0.00000 + 343 14F+3 0.00000 -0.00781 -0.02867 0.00000 0.00000 + 344 14F-3 0.01577 0.00000 0.00000 -0.00861 -0.05182 + 36 37 38 39 40 + (B2U)--V (AG)--V (B2G)--V (B3G)--V (B1G)--V + Eigenvalues -- 0.33553 0.34134 0.34327 0.35858 0.35931 + 1 1 C 1S 0.00000 -0.03206 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.04965 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.29397 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.95447 0.00000 0.00000 0.00000 + 5 5S 0.00000 31.75303 0.00000 0.00000 0.00000 + 6 6S 0.00000 7.75511 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 -0.00875 0.00000 0.00000 + 8 7PY -0.04859 0.00000 0.00000 0.03113 0.00000 + 9 7PZ 0.00000 0.03146 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 -0.00862 0.00000 0.00000 + 11 8PY -0.11261 0.00000 0.00000 -0.03899 0.00000 + 12 8PZ 0.00000 0.04208 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.17458 0.00000 0.00000 + 14 9PY -2.72598 0.00000 0.00000 3.46290 0.00000 + 15 9PZ 0.00000 2.61165 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -1.53244 0.00000 0.00000 + 17 10PY -17.42930 0.00000 0.00000 26.80880 0.00000 + 18 10PZ 0.00000 6.05985 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 -0.46572 0.00000 0.00000 + 20 11PY -2.20664 0.00000 0.00000 8.23434 0.00000 + 21 11PZ 0.00000 1.33931 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00500 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 -0.00576 0.00000 0.00000 + 24 12D-1 0.00879 0.00000 0.00000 0.00342 0.00000 + 25 12D+2 0.00000 0.00916 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00452 + 27 13D 0 0.00000 -0.04117 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.05042 0.00000 0.00000 + 29 13D-1 -0.08382 0.00000 0.00000 -0.01505 0.00000 + 30 13D+2 0.00000 -0.14992 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.06658 + 32 14D 0 0.00000 0.20931 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 2.45268 0.00000 0.00000 + 34 14D-1 -2.64585 0.00000 0.00000 -1.20791 0.00000 + 35 14D+2 0.00000 -2.07946 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.91670 + 37 15D 0 0.00000 -3.64009 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 6.21704 0.00000 0.00000 + 39 15D-1 -3.90168 0.00000 0.00000 -11.12291 0.00000 + 40 15D+2 0.00000 -2.37164 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 -3.47574 + 42 16F 0 0.00000 -0.00358 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00281 0.00000 0.00000 + 44 16F-1 -0.00563 0.00000 0.00000 -0.00514 0.00000 + 45 16F+2 0.00000 -0.00900 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00050 + 47 16F+3 0.00000 0.00000 -0.00073 0.00000 0.00000 + 48 16F-3 0.00663 0.00000 0.00000 -0.00214 0.00000 + 49 17F 0 0.00000 -0.11960 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.04748 0.00000 0.00000 + 51 17F-1 -0.04312 0.00000 0.00000 0.36356 0.00000 + 52 17F+2 0.00000 -0.18503 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.05914 + 54 17F+3 0.00000 0.00000 -0.07840 0.00000 0.00000 + 55 17F-3 0.03532 0.00000 0.00000 -0.08895 0.00000 + 56 18F 0 0.00000 -0.98483 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.48514 0.00000 0.00000 + 58 18F-1 -1.41249 0.00000 0.00000 0.90812 0.00000 + 59 18F+2 0.00000 -0.85679 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.33536 + 61 18F+3 0.00000 0.00000 -0.43428 0.00000 0.00000 + 62 18F-3 0.23607 0.00000 0.00000 -0.39073 0.00000 + 63 19G 0 0.00000 -0.00657 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 -0.00069 0.00000 0.00000 + 65 19G-1 0.00978 0.00000 0.00000 -0.01695 0.00000 + 66 19G+2 0.00000 -0.00833 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00148 + 68 19G+3 0.00000 0.00000 0.00101 0.00000 0.00000 + 69 19G-3 0.00674 0.00000 0.00000 -0.00940 0.00000 + 70 19G+4 0.00000 0.00837 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00291 + 72 20G 0 0.00000 -0.02417 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.02575 0.00000 0.00000 + 74 20G-1 -0.09439 0.00000 0.00000 -0.17188 0.00000 + 75 20G+2 0.00000 -0.04242 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.01034 + 77 20G+3 0.00000 0.00000 -0.13221 0.00000 0.00000 + 78 20G-3 -0.00877 0.00000 0.00000 -0.08986 0.00000 + 79 20G+4 0.00000 0.00298 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.03329 + 81 2 C 1S 0.00000 -0.03206 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.04965 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.29397 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.95447 0.00000 0.00000 0.00000 + 85 5S 0.00000 31.75303 0.00000 0.00000 0.00000 + 86 6S 0.00000 7.75511 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00875 0.00000 0.00000 + 88 7PY -0.04859 0.00000 0.00000 -0.03113 0.00000 + 89 7PZ 0.00000 -0.03146 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00862 0.00000 0.00000 + 91 8PY -0.11261 0.00000 0.00000 0.03899 0.00000 + 92 8PZ 0.00000 -0.04208 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 -0.17458 0.00000 0.00000 + 94 9PY -2.72598 0.00000 0.00000 -3.46290 0.00000 + 95 9PZ 0.00000 -2.61165 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 1.53244 0.00000 0.00000 + 97 10PY -17.42930 0.00000 0.00000 -26.80880 0.00000 + 98 10PZ 0.00000 -6.05985 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.46572 0.00000 0.00000 + 100 11PY -2.20664 0.00000 0.00000 -8.23434 0.00000 + 101 11PZ 0.00000 -1.33931 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00500 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.00576 0.00000 0.00000 + 104 12D-1 -0.00879 0.00000 0.00000 0.00342 0.00000 + 105 12D+2 0.00000 0.00916 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00452 + 107 13D 0 0.00000 -0.04117 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.05042 0.00000 0.00000 + 109 13D-1 0.08382 0.00000 0.00000 -0.01505 0.00000 + 110 13D+2 0.00000 -0.14992 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 -0.06658 + 112 14D 0 0.00000 0.20931 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 2.45268 0.00000 0.00000 + 114 14D-1 2.64585 0.00000 0.00000 -1.20791 0.00000 + 115 14D+2 0.00000 -2.07946 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 -0.91670 + 117 15D 0 0.00000 -3.64009 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 6.21704 0.00000 0.00000 + 119 15D-1 3.90168 0.00000 0.00000 -11.12291 0.00000 + 120 15D+2 0.00000 -2.37164 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 -3.47574 + 122 16F 0 0.00000 0.00358 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00281 0.00000 0.00000 + 124 16F-1 -0.00563 0.00000 0.00000 0.00514 0.00000 + 125 16F+2 0.00000 0.00900 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 -0.00050 + 127 16F+3 0.00000 0.00000 0.00073 0.00000 0.00000 + 128 16F-3 0.00663 0.00000 0.00000 0.00214 0.00000 + 129 17F 0 0.00000 0.11960 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.04748 0.00000 0.00000 + 131 17F-1 -0.04312 0.00000 0.00000 -0.36356 0.00000 + 132 17F+2 0.00000 0.18503 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.05914 + 134 17F+3 0.00000 0.00000 0.07840 0.00000 0.00000 + 135 17F-3 0.03532 0.00000 0.00000 0.08895 0.00000 + 136 18F 0 0.00000 0.98483 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.48514 0.00000 0.00000 + 138 18F-1 -1.41249 0.00000 0.00000 -0.90812 0.00000 + 139 18F+2 0.00000 0.85679 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.33536 + 141 18F+3 0.00000 0.00000 0.43428 0.00000 0.00000 + 142 18F-3 0.23607 0.00000 0.00000 0.39073 0.00000 + 143 19G 0 0.00000 -0.00657 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00069 0.00000 0.00000 + 145 19G-1 -0.00978 0.00000 0.00000 -0.01695 0.00000 + 146 19G+2 0.00000 -0.00833 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00148 + 148 19G+3 0.00000 0.00000 0.00101 0.00000 0.00000 + 149 19G-3 -0.00674 0.00000 0.00000 -0.00940 0.00000 + 150 19G+4 0.00000 0.00837 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00291 + 152 20G 0 0.00000 -0.02417 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.02575 0.00000 0.00000 + 154 20G-1 0.09439 0.00000 0.00000 -0.17188 0.00000 + 155 20G+2 0.00000 -0.04242 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 -0.01034 + 157 20G+3 0.00000 0.00000 -0.13221 0.00000 0.00000 + 158 20G-3 0.00877 0.00000 0.00000 -0.08986 0.00000 + 159 20G+4 0.00000 0.00298 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.03329 + 161 3 H 1S 0.00553 0.00191 0.00000 0.00875 0.00000 + 162 2S -0.04829 -0.05931 0.00000 -0.13046 0.00000 + 163 3S 5.47282 -6.20379 0.00000 -2.67671 0.00000 + 164 4S 25.79007 -14.73938 0.00000 -9.96585 0.00000 + 165 5S 2.95568 -1.22327 0.00000 -6.06582 0.00000 + 166 6PX 0.00000 0.00000 -0.00023 0.00000 0.00523 + 167 6PY 0.00709 -0.01257 0.00000 -0.01008 0.00000 + 168 6PZ 0.00616 -0.00413 0.00000 -0.00716 0.00000 + 169 7PX 0.00000 0.00000 -0.01374 0.00000 -0.03283 + 170 7PY -0.05521 0.12047 0.00000 0.11559 0.00000 + 171 7PZ -0.02987 0.05450 0.00000 0.07358 0.00000 + 172 8PX 0.00000 0.00000 -0.95322 0.00000 0.68778 + 173 8PY -1.71559 1.45319 0.00000 0.46580 0.00000 + 174 8PZ -0.22157 0.93030 0.00000 0.30395 0.00000 + 175 9PX 0.00000 0.00000 -5.10303 0.00000 4.65363 + 176 9PY -5.62516 1.32509 0.00000 3.61586 0.00000 + 177 9PZ -1.71580 3.66016 0.00000 6.01091 0.00000 + 178 10D 0 -0.00001 0.00025 0.00000 -0.00009 0.00000 + 179 10D+1 0.00000 0.00000 -0.00193 0.00000 0.00067 + 180 10D-1 0.00014 -0.00025 0.00000 0.00010 0.00000 + 181 10D+2 0.00182 -0.00186 0.00000 0.00119 0.00000 + 182 10D-2 0.00000 0.00000 -0.00609 0.00000 0.00324 + 183 11D 0 -0.01440 0.01740 0.00000 0.02169 0.00000 + 184 11D+1 0.00000 0.00000 0.03608 0.00000 -0.01778 + 185 11D-1 0.04351 -0.08183 0.00000 -0.03946 0.00000 + 186 11D+2 -0.06913 0.07962 0.00000 0.02476 0.00000 + 187 11D-2 0.00000 0.00000 0.08192 0.00000 -0.04368 + 188 12D 0 -0.00476 0.12491 0.00000 -0.17139 0.00000 + 189 12D+1 0.00000 0.00000 0.30004 0.00000 -0.38467 + 190 12D-1 -0.07067 -0.34808 0.00000 -0.07205 0.00000 + 191 12D+2 -0.04725 -0.08342 0.00000 0.14839 0.00000 + 192 12D-2 0.00000 0.00000 0.69795 0.00000 -0.52373 + 193 13F 0 0.00247 -0.00312 0.00000 -0.00230 0.00000 + 194 13F+1 0.00000 0.00000 -0.00086 0.00000 0.00080 + 195 13F-1 -0.00112 0.00117 0.00000 -0.00216 0.00000 + 196 13F+2 0.00288 -0.00559 0.00000 0.00070 0.00000 + 197 13F-2 0.00000 0.00000 -0.00234 0.00000 0.00103 + 198 13F+3 0.00000 0.00000 0.00133 0.00000 -0.00279 + 199 13F-3 0.00531 -0.00283 0.00000 0.00119 0.00000 + 200 14F 0 -0.03284 -0.00578 0.00000 -0.00162 0.00000 + 201 14F+1 0.00000 0.00000 0.03438 0.00000 0.00114 + 202 14F-1 -0.00921 0.01331 0.00000 0.00356 0.00000 + 203 14F+2 0.00706 0.00665 0.00000 -0.01727 0.00000 + 204 14F-2 0.00000 0.00000 -0.03305 0.00000 0.04851 + 205 14F+3 0.00000 0.00000 0.05664 0.00000 -0.03194 + 206 14F-3 -0.05007 0.01707 0.00000 -0.02064 0.00000 + 207 4 H 1S -0.00553 0.00191 0.00000 -0.00875 0.00000 + 208 2S 0.04829 -0.05931 0.00000 0.13046 0.00000 + 209 3S -5.47282 -6.20379 0.00000 2.67671 0.00000 + 210 4S -25.79007 -14.73938 0.00000 9.96585 0.00000 + 211 5S -2.95568 -1.22327 0.00000 6.06582 0.00000 + 212 6PX 0.00000 0.00000 -0.00023 0.00000 -0.00523 + 213 6PY 0.00709 0.01257 0.00000 -0.01008 0.00000 + 214 6PZ -0.00616 -0.00413 0.00000 0.00716 0.00000 + 215 7PX 0.00000 0.00000 -0.01374 0.00000 0.03283 + 216 7PY -0.05521 -0.12047 0.00000 0.11559 0.00000 + 217 7PZ 0.02987 0.05450 0.00000 -0.07358 0.00000 + 218 8PX 0.00000 0.00000 -0.95322 0.00000 -0.68778 + 219 8PY -1.71559 -1.45319 0.00000 0.46580 0.00000 + 220 8PZ 0.22157 0.93030 0.00000 -0.30395 0.00000 + 221 9PX 0.00000 0.00000 -5.10303 0.00000 -4.65363 + 222 9PY -5.62516 -1.32509 0.00000 3.61586 0.00000 + 223 9PZ 1.71580 3.66016 0.00000 -6.01091 0.00000 + 224 10D 0 0.00001 0.00025 0.00000 0.00009 0.00000 + 225 10D+1 0.00000 0.00000 -0.00193 0.00000 -0.00067 + 226 10D-1 0.00014 0.00025 0.00000 0.00010 0.00000 + 227 10D+2 -0.00182 -0.00186 0.00000 -0.00119 0.00000 + 228 10D-2 0.00000 0.00000 0.00609 0.00000 0.00324 + 229 11D 0 0.01440 0.01740 0.00000 -0.02169 0.00000 + 230 11D+1 0.00000 0.00000 0.03608 0.00000 0.01778 + 231 11D-1 0.04351 0.08183 0.00000 -0.03946 0.00000 + 232 11D+2 0.06913 0.07962 0.00000 -0.02476 0.00000 + 233 11D-2 0.00000 0.00000 -0.08192 0.00000 -0.04368 + 234 12D 0 0.00476 0.12491 0.00000 0.17139 0.00000 + 235 12D+1 0.00000 0.00000 0.30004 0.00000 0.38467 + 236 12D-1 -0.07067 0.34808 0.00000 -0.07205 0.00000 + 237 12D+2 0.04725 -0.08342 0.00000 -0.14839 0.00000 + 238 12D-2 0.00000 0.00000 -0.69795 0.00000 -0.52373 + 239 13F 0 -0.00247 -0.00312 0.00000 0.00230 0.00000 + 240 13F+1 0.00000 0.00000 -0.00086 0.00000 -0.00080 + 241 13F-1 -0.00112 -0.00117 0.00000 -0.00216 0.00000 + 242 13F+2 -0.00288 -0.00559 0.00000 -0.00070 0.00000 + 243 13F-2 0.00000 0.00000 0.00234 0.00000 0.00103 + 244 13F+3 0.00000 0.00000 0.00133 0.00000 0.00279 + 245 13F-3 0.00531 0.00283 0.00000 0.00119 0.00000 + 246 14F 0 0.03284 -0.00578 0.00000 0.00162 0.00000 + 247 14F+1 0.00000 0.00000 0.03438 0.00000 -0.00114 + 248 14F-1 -0.00921 -0.01331 0.00000 0.00356 0.00000 + 249 14F+2 -0.00706 0.00665 0.00000 0.01727 0.00000 + 250 14F-2 0.00000 0.00000 0.03305 0.00000 0.04851 + 251 14F+3 0.00000 0.00000 0.05664 0.00000 0.03194 + 252 14F-3 -0.05007 -0.01707 0.00000 -0.02064 0.00000 + 253 5 H 1S 0.00553 0.00191 0.00000 -0.00875 0.00000 + 254 2S -0.04829 -0.05931 0.00000 0.13046 0.00000 + 255 3S 5.47282 -6.20379 0.00000 2.67671 0.00000 + 256 4S 25.79007 -14.73938 0.00000 9.96585 0.00000 + 257 5S 2.95568 -1.22327 0.00000 6.06582 0.00000 + 258 6PX 0.00000 0.00000 0.00023 0.00000 0.00523 + 259 6PY 0.00709 -0.01257 0.00000 0.01008 0.00000 + 260 6PZ -0.00616 0.00413 0.00000 -0.00716 0.00000 + 261 7PX 0.00000 0.00000 0.01374 0.00000 -0.03283 + 262 7PY -0.05521 0.12047 0.00000 -0.11559 0.00000 + 263 7PZ 0.02987 -0.05450 0.00000 0.07358 0.00000 + 264 8PX 0.00000 0.00000 0.95322 0.00000 0.68778 + 265 8PY -1.71559 1.45319 0.00000 -0.46580 0.00000 + 266 8PZ 0.22157 -0.93030 0.00000 0.30395 0.00000 + 267 9PX 0.00000 0.00000 5.10303 0.00000 4.65363 + 268 9PY -5.62516 1.32509 0.00000 -3.61586 0.00000 + 269 9PZ 1.71580 -3.66016 0.00000 6.01091 0.00000 + 270 10D 0 -0.00001 0.00025 0.00000 0.00009 0.00000 + 271 10D+1 0.00000 0.00000 -0.00193 0.00000 -0.00067 + 272 10D-1 -0.00014 0.00025 0.00000 0.00010 0.00000 + 273 10D+2 0.00182 -0.00186 0.00000 -0.00119 0.00000 + 274 10D-2 0.00000 0.00000 0.00609 0.00000 0.00324 + 275 11D 0 -0.01440 0.01740 0.00000 -0.02169 0.00000 + 276 11D+1 0.00000 0.00000 0.03608 0.00000 0.01778 + 277 11D-1 -0.04351 0.08183 0.00000 -0.03946 0.00000 + 278 11D+2 -0.06913 0.07962 0.00000 -0.02476 0.00000 + 279 11D-2 0.00000 0.00000 -0.08192 0.00000 -0.04368 + 280 12D 0 -0.00476 0.12491 0.00000 0.17139 0.00000 + 281 12D+1 0.00000 0.00000 0.30004 0.00000 0.38467 + 282 12D-1 0.07067 0.34808 0.00000 -0.07205 0.00000 + 283 12D+2 -0.04725 -0.08342 0.00000 -0.14839 0.00000 + 284 12D-2 0.00000 0.00000 -0.69795 0.00000 -0.52373 + 285 13F 0 -0.00247 0.00312 0.00000 -0.00230 0.00000 + 286 13F+1 0.00000 0.00000 0.00086 0.00000 0.00080 + 287 13F-1 -0.00112 0.00117 0.00000 0.00216 0.00000 + 288 13F+2 -0.00288 0.00559 0.00000 0.00070 0.00000 + 289 13F-2 0.00000 0.00000 -0.00234 0.00000 -0.00103 + 290 13F+3 0.00000 0.00000 -0.00133 0.00000 -0.00279 + 291 13F-3 0.00531 -0.00283 0.00000 -0.00119 0.00000 + 292 14F 0 0.03284 0.00578 0.00000 -0.00162 0.00000 + 293 14F+1 0.00000 0.00000 -0.03438 0.00000 0.00114 + 294 14F-1 -0.00921 0.01331 0.00000 -0.00356 0.00000 + 295 14F+2 -0.00706 -0.00665 0.00000 -0.01727 0.00000 + 296 14F-2 0.00000 0.00000 -0.03305 0.00000 -0.04851 + 297 14F+3 0.00000 0.00000 -0.05664 0.00000 -0.03194 + 298 14F-3 -0.05007 0.01707 0.00000 0.02064 0.00000 + 299 6 H 1S -0.00553 0.00191 0.00000 0.00875 0.00000 + 300 2S 0.04829 -0.05931 0.00000 -0.13046 0.00000 + 301 3S -5.47282 -6.20379 0.00000 -2.67671 0.00000 + 302 4S -25.79007 -14.73938 0.00000 -9.96585 0.00000 + 303 5S -2.95568 -1.22327 0.00000 -6.06582 0.00000 + 304 6PX 0.00000 0.00000 0.00023 0.00000 -0.00523 + 305 6PY 0.00709 0.01257 0.00000 0.01008 0.00000 + 306 6PZ 0.00616 0.00413 0.00000 0.00716 0.00000 + 307 7PX 0.00000 0.00000 0.01374 0.00000 0.03283 + 308 7PY -0.05521 -0.12047 0.00000 -0.11559 0.00000 + 309 7PZ -0.02987 -0.05450 0.00000 -0.07358 0.00000 + 310 8PX 0.00000 0.00000 0.95322 0.00000 -0.68778 + 311 8PY -1.71559 -1.45319 0.00000 -0.46580 0.00000 + 312 8PZ -0.22157 -0.93030 0.00000 -0.30395 0.00000 + 313 9PX 0.00000 0.00000 5.10303 0.00000 -4.65363 + 314 9PY -5.62516 -1.32509 0.00000 -3.61586 0.00000 + 315 9PZ -1.71580 -3.66016 0.00000 -6.01091 0.00000 + 316 10D 0 0.00001 0.00025 0.00000 -0.00009 0.00000 + 317 10D+1 0.00000 0.00000 -0.00193 0.00000 0.00067 + 318 10D-1 -0.00014 -0.00025 0.00000 0.00010 0.00000 + 319 10D+2 -0.00182 -0.00186 0.00000 0.00119 0.00000 + 320 10D-2 0.00000 0.00000 -0.00609 0.00000 0.00324 + 321 11D 0 0.01440 0.01740 0.00000 0.02169 0.00000 + 322 11D+1 0.00000 0.00000 0.03608 0.00000 -0.01778 + 323 11D-1 -0.04351 -0.08183 0.00000 -0.03946 0.00000 + 324 11D+2 0.06913 0.07962 0.00000 0.02476 0.00000 + 325 11D-2 0.00000 0.00000 0.08192 0.00000 -0.04368 + 326 12D 0 0.00476 0.12491 0.00000 -0.17139 0.00000 + 327 12D+1 0.00000 0.00000 0.30004 0.00000 -0.38467 + 328 12D-1 0.07067 -0.34808 0.00000 -0.07205 0.00000 + 329 12D+2 0.04725 -0.08342 0.00000 0.14839 0.00000 + 330 12D-2 0.00000 0.00000 0.69795 0.00000 -0.52373 + 331 13F 0 0.00247 0.00312 0.00000 0.00230 0.00000 + 332 13F+1 0.00000 0.00000 0.00086 0.00000 -0.00080 + 333 13F-1 -0.00112 -0.00117 0.00000 0.00216 0.00000 + 334 13F+2 0.00288 0.00559 0.00000 -0.00070 0.00000 + 335 13F-2 0.00000 0.00000 0.00234 0.00000 -0.00103 + 336 13F+3 0.00000 0.00000 -0.00133 0.00000 0.00279 + 337 13F-3 0.00531 0.00283 0.00000 -0.00119 0.00000 + 338 14F 0 -0.03284 0.00578 0.00000 0.00162 0.00000 + 339 14F+1 0.00000 0.00000 -0.03438 0.00000 -0.00114 + 340 14F-1 -0.00921 -0.01331 0.00000 -0.00356 0.00000 + 341 14F+2 0.00706 -0.00665 0.00000 0.01727 0.00000 + 342 14F-2 0.00000 0.00000 0.03305 0.00000 -0.04851 + 343 14F+3 0.00000 0.00000 -0.05664 0.00000 0.03194 + 344 14F-3 -0.05007 -0.01707 0.00000 0.02064 0.00000 + 41 42 43 44 45 + (B1U)--V (AG)--V (B2U)--V (B1U)--V (B1U)--V + Eigenvalues -- 0.35984 0.37331 0.39552 0.41209 0.44469 + 1 1 C 1S -0.03185 0.00158 0.00000 -0.00103 0.01650 + 2 2S 0.04758 -0.01038 0.00000 -0.00646 -0.03276 + 3 3S -0.24937 -0.11034 0.00000 -0.26041 0.26317 + 4 4S 1.78967 -2.71745 0.00000 0.06367 -5.60810 + 5 5S 20.26886 18.30539 0.00000 34.50722 -36.98944 + 6 6S 55.84899 2.63589 0.00000 33.60196 46.47630 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.01244 0.00000 0.00000 + 9 7PZ 0.02420 -0.01072 0.00000 0.00200 -0.00649 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -0.09494 0.00000 0.00000 + 12 8PZ 0.00603 0.04878 0.00000 -0.01699 -0.08160 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.38122 0.00000 0.00000 + 15 9PZ -0.40511 -0.71755 0.00000 1.42084 -0.20415 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 5.88367 0.00000 0.00000 + 18 10PZ 14.88039 -0.95343 0.00000 -13.65379 5.86232 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.94023 0.00000 0.00000 + 21 11PZ -8.65152 -0.01440 0.00000 -5.71780 -5.83191 + 22 12D 0 0.00172 0.00408 0.00000 -0.01031 0.00738 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00532 0.00000 0.00000 + 25 12D+2 0.00738 0.00138 0.00000 -0.00045 -0.00777 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.01759 -0.09159 0.00000 0.10332 -0.09171 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.03647 0.00000 0.00000 + 30 13D+2 -0.09563 -0.06879 0.00000 -0.03051 0.12652 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.09936 -1.07566 0.00000 1.78833 -1.30278 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 1.45413 0.00000 0.00000 + 35 14D+2 -1.51221 -1.66109 0.00000 -0.63033 -0.41542 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -7.20869 -13.18066 0.00000 15.79505 -16.30204 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 10.49987 0.00000 0.00000 + 40 15D+2 -10.67824 -7.68562 0.00000 7.05933 -21.15633 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00052 0.00296 0.00000 -0.00469 0.00659 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 45 16F+2 -0.00517 0.00032 0.00000 -0.00572 0.00807 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 -0.00156 0.00000 0.00000 + 49 17F 0 -0.17001 -0.10606 0.00000 -0.03115 0.10055 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.13800 0.00000 0.00000 + 52 17F+2 -0.17973 -0.01776 0.00000 -0.05507 0.08708 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.03295 0.00000 0.00000 + 56 18F 0 -1.58301 -0.76733 0.00000 0.39873 0.28669 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 -0.29755 0.00000 0.00000 + 59 18F+2 -1.89556 -0.60440 0.00000 0.51091 0.89470 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.05358 0.00000 0.00000 + 63 19G 0 -0.00928 0.00237 0.00000 -0.00634 0.00050 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00193 0.00000 0.00000 + 66 19G+2 -0.00392 -0.00084 0.00000 -0.01159 0.01040 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 -0.00359 0.00000 0.00000 + 70 19G+4 0.00359 0.00665 0.00000 -0.00138 0.00115 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.10825 0.06111 0.00000 -0.07260 -0.04309 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.08302 0.00000 0.00000 + 75 20G+2 0.09832 0.06284 0.00000 -0.15827 -0.07512 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 -0.00058 0.00000 0.00000 + 79 20G+4 0.06076 0.01301 0.00000 -0.01708 -0.00405 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.03185 0.00158 0.00000 0.00103 -0.01650 + 82 2S -0.04758 -0.01038 0.00000 0.00646 0.03276 + 83 3S 0.24937 -0.11034 0.00000 0.26041 -0.26317 + 84 4S -1.78967 -2.71745 0.00000 -0.06367 5.60810 + 85 5S -20.26886 18.30539 0.00000 -34.50722 36.98944 + 86 6S -55.84899 2.63589 0.00000 -33.60196 -46.47630 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.01244 0.00000 0.00000 + 89 7PZ 0.02420 0.01072 0.00000 0.00200 -0.00649 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 -0.09494 0.00000 0.00000 + 92 8PZ 0.00603 -0.04878 0.00000 -0.01699 -0.08160 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.38122 0.00000 0.00000 + 95 9PZ -0.40511 0.71755 0.00000 1.42084 -0.20415 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 5.88367 0.00000 0.00000 + 98 10PZ 14.88039 0.95343 0.00000 -13.65379 5.86232 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.94023 0.00000 0.00000 + 101 11PZ -8.65152 0.01440 0.00000 -5.71780 -5.83191 + 102 12D 0 -0.00172 0.00408 0.00000 0.01031 -0.00738 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 -0.00532 0.00000 0.00000 + 105 12D+2 -0.00738 0.00138 0.00000 0.00045 0.00777 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.01759 -0.09159 0.00000 -0.10332 0.09171 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 -0.03647 0.00000 0.00000 + 110 13D+2 0.09563 -0.06879 0.00000 0.03051 -0.12652 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.09936 -1.07566 0.00000 -1.78833 1.30278 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 -1.45413 0.00000 0.00000 + 115 14D+2 1.51221 -1.66109 0.00000 0.63033 0.41542 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 7.20869 -13.18066 0.00000 -15.79505 16.30204 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 -10.49987 0.00000 0.00000 + 120 15D+2 10.67824 -7.68562 0.00000 -7.05933 21.15633 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00052 -0.00296 0.00000 -0.00469 0.00659 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 125 16F+2 -0.00517 -0.00032 0.00000 -0.00572 0.00807 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 -0.00156 0.00000 0.00000 + 129 17F 0 -0.17001 0.10606 0.00000 -0.03115 0.10055 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.13800 0.00000 0.00000 + 132 17F+2 -0.17973 0.01776 0.00000 -0.05507 0.08708 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.03295 0.00000 0.00000 + 136 18F 0 -1.58301 0.76733 0.00000 0.39873 0.28669 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 -0.29755 0.00000 0.00000 + 139 18F+2 -1.89556 0.60440 0.00000 0.51091 0.89470 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.05358 0.00000 0.00000 + 143 19G 0 0.00928 0.00237 0.00000 0.00634 -0.00050 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 -0.00193 0.00000 0.00000 + 146 19G+2 0.00392 -0.00084 0.00000 0.01159 -0.01040 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00359 0.00000 0.00000 + 150 19G+4 -0.00359 0.00665 0.00000 0.00138 -0.00115 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.10825 0.06111 0.00000 0.07260 0.04309 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 -0.08302 0.00000 0.00000 + 155 20G+2 -0.09832 0.06284 0.00000 0.15827 0.07512 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00058 0.00000 0.00000 + 159 20G+4 -0.06076 0.01301 0.00000 0.01708 0.00405 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00418 0.00951 0.02400 0.00752 0.01210 + 162 2S -0.04306 0.04149 0.04503 -0.04505 -0.03816 + 163 3S -5.81533 -2.82993 -1.42167 -1.91097 2.37142 + 164 4S -29.95972 -7.75540 -8.57409 14.30394 -14.96333 + 165 5S 1.51353 -0.21976 -0.82731 1.57419 1.24025 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.01050 -0.00188 -0.00460 -0.00778 0.00503 + 168 6PZ -0.01069 -0.00404 0.00231 -0.00061 0.00565 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.08492 0.03449 0.04670 0.09042 -0.02061 + 171 7PZ 0.10847 0.03553 0.00476 0.01182 -0.05302 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.32383 -0.33299 0.34858 0.93367 -1.21409 + 174 8PZ 0.66513 0.76719 -0.29652 -0.38363 -0.30775 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -1.58886 -7.87638 1.39346 4.83881 -13.13621 + 177 9PZ 6.12680 8.74542 -6.42246 -12.12891 5.79295 + 178 10D 0 0.00155 0.00467 -0.00310 -0.00384 0.00288 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.00149 -0.00092 -0.00469 -0.00437 -0.00310 + 181 10D+2 0.00292 0.00554 -0.00104 -0.00177 0.00435 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.03290 -0.06959 0.05150 0.08732 -0.03155 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.05652 -0.02640 0.05867 0.02401 0.08842 + 186 11D+2 0.01235 -0.04869 0.03398 0.06370 -0.08888 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.29438 -0.52102 0.68993 0.80882 -0.27440 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00780 -0.13182 0.44716 0.69758 0.60122 + 191 12D+2 -0.62372 -0.87253 -0.10215 0.49745 -0.77101 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.00195 0.00161 0.00349 -0.00309 0.00468 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00023 0.00324 -0.00219 -0.00411 0.00170 + 196 13F+2 -0.00208 -0.00261 0.00220 -0.00266 0.00420 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 -0.00173 0.00029 -0.00216 -0.00231 0.00386 + 200 14F 0 0.02363 0.01557 -0.03143 -0.02545 0.03360 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.04040 0.07975 -0.09701 -0.11424 -0.02027 + 203 14F+2 0.02354 0.05415 0.04802 0.04536 0.06759 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.02137 0.07651 0.01856 -0.02956 0.06894 + 207 4 H 1S -0.00418 0.00951 -0.02400 0.00752 0.01210 + 208 2S -0.04306 0.04149 -0.04503 -0.04505 -0.03816 + 209 3S -5.81533 -2.82993 1.42167 -1.91097 2.37142 + 210 4S -29.95972 -7.75540 8.57409 14.30394 -14.96333 + 211 5S 1.51353 -0.21976 0.82731 1.57419 1.24025 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.01050 0.00188 -0.00460 0.00778 -0.00503 + 214 6PZ -0.01069 -0.00404 -0.00231 -0.00061 0.00565 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.08492 -0.03449 0.04670 -0.09042 0.02061 + 217 7PZ 0.10847 0.03553 -0.00476 0.01182 -0.05302 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY -0.32383 0.33299 0.34858 -0.93367 1.21409 + 220 8PZ 0.66513 0.76719 0.29652 -0.38363 -0.30775 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 1.58886 7.87638 1.39346 -4.83881 13.13621 + 223 9PZ 6.12680 8.74542 6.42246 -12.12891 5.79295 + 224 10D 0 0.00155 0.00467 0.00310 -0.00384 0.00288 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00149 0.00092 -0.00469 0.00437 0.00310 + 227 10D+2 0.00292 0.00554 0.00104 -0.00177 0.00435 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.03290 -0.06959 -0.05150 0.08732 -0.03155 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.05652 0.02640 0.05867 -0.02401 -0.08842 + 232 11D+2 0.01235 -0.04869 -0.03398 0.06370 -0.08888 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.29438 -0.52102 -0.68993 0.80882 -0.27440 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00780 0.13182 0.44716 -0.69758 -0.60122 + 237 12D+2 -0.62372 -0.87253 0.10215 0.49745 -0.77101 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00195 0.00161 -0.00349 -0.00309 0.00468 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.00023 -0.00324 -0.00219 0.00411 -0.00170 + 242 13F+2 -0.00208 -0.00261 -0.00220 -0.00266 0.00420 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00173 -0.00029 -0.00216 0.00231 -0.00386 + 246 14F 0 0.02363 0.01557 0.03143 -0.02545 0.03360 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.04040 -0.07975 -0.09701 0.11424 0.02027 + 249 14F+2 0.02354 0.05415 -0.04802 0.04536 0.06759 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.02137 -0.07651 0.01856 0.02956 -0.06894 + 253 5 H 1S 0.00418 0.00951 0.02400 -0.00752 -0.01210 + 254 2S 0.04306 0.04149 0.04503 0.04505 0.03816 + 255 3S 5.81533 -2.82993 -1.42167 1.91097 -2.37142 + 256 4S 29.95972 -7.75540 -8.57409 -14.30394 14.96333 + 257 5S -1.51353 -0.21976 -0.82731 -1.57419 -1.24025 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.01050 -0.00188 -0.00460 0.00778 -0.00503 + 260 6PZ -0.01069 0.00404 -0.00231 -0.00061 0.00565 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.08492 0.03449 0.04670 -0.09042 0.02061 + 263 7PZ 0.10847 -0.03553 -0.00476 0.01182 -0.05302 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.32383 -0.33299 0.34858 -0.93367 1.21409 + 266 8PZ 0.66513 -0.76719 0.29652 -0.38363 -0.30775 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 1.58886 -7.87638 1.39346 -4.83881 13.13621 + 269 9PZ 6.12680 -8.74542 6.42246 -12.12891 5.79295 + 270 10D 0 -0.00155 0.00467 -0.00310 0.00384 -0.00288 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 -0.00149 0.00092 0.00469 -0.00437 -0.00310 + 273 10D+2 -0.00292 0.00554 -0.00104 0.00177 -0.00435 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.03290 -0.06959 0.05150 -0.08732 0.03155 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.05652 0.02640 -0.05867 0.02401 0.08842 + 278 11D+2 -0.01235 -0.04869 0.03398 -0.06370 0.08888 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.29438 -0.52102 0.68993 -0.80882 0.27440 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00780 0.13182 -0.44716 0.69758 0.60122 + 283 12D+2 0.62372 -0.87253 -0.10215 -0.49745 0.77101 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.00195 -0.00161 -0.00349 -0.00309 0.00468 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 -0.00023 0.00324 -0.00219 0.00411 -0.00170 + 288 13F+2 -0.00208 0.00261 -0.00220 -0.00266 0.00420 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00173 0.00029 -0.00216 0.00231 -0.00386 + 292 14F 0 0.02363 -0.01557 0.03143 -0.02545 0.03360 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.04040 0.07975 -0.09701 0.11424 0.02027 + 295 14F+2 0.02354 -0.05415 -0.04802 0.04536 0.06759 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.02137 0.07651 0.01856 0.02956 -0.06894 + 299 6 H 1S 0.00418 0.00951 -0.02400 -0.00752 -0.01210 + 300 2S 0.04306 0.04149 -0.04503 0.04505 0.03816 + 301 3S 5.81533 -2.82993 1.42167 1.91097 -2.37142 + 302 4S 29.95972 -7.75540 8.57409 -14.30394 14.96333 + 303 5S -1.51353 -0.21976 0.82731 -1.57419 -1.24025 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY -0.01050 0.00188 -0.00460 -0.00778 0.00503 + 306 6PZ -0.01069 0.00404 0.00231 -0.00061 0.00565 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.08492 -0.03449 0.04670 0.09042 -0.02061 + 309 7PZ 0.10847 -0.03553 0.00476 0.01182 -0.05302 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.32383 0.33299 0.34858 0.93367 -1.21409 + 312 8PZ 0.66513 -0.76719 -0.29652 -0.38363 -0.30775 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -1.58886 7.87638 1.39346 4.83881 -13.13621 + 315 9PZ 6.12680 -8.74542 -6.42246 -12.12891 5.79295 + 316 10D 0 -0.00155 0.00467 0.00310 0.00384 -0.00288 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00149 -0.00092 0.00469 0.00437 0.00310 + 319 10D+2 -0.00292 0.00554 0.00104 0.00177 -0.00435 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.03290 -0.06959 -0.05150 -0.08732 0.03155 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.05652 -0.02640 -0.05867 -0.02401 -0.08842 + 324 11D+2 -0.01235 -0.04869 -0.03398 -0.06370 0.08888 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.29438 -0.52102 -0.68993 -0.80882 0.27440 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00780 -0.13182 -0.44716 -0.69758 -0.60122 + 329 12D+2 0.62372 -0.87253 0.10215 -0.49745 0.77101 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00195 -0.00161 0.00349 -0.00309 0.00468 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00023 -0.00324 -0.00219 -0.00411 0.00170 + 334 13F+2 -0.00208 0.00261 0.00220 -0.00266 0.00420 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00173 -0.00029 -0.00216 -0.00231 0.00386 + 338 14F 0 0.02363 -0.01557 -0.03143 -0.02545 0.03360 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.04040 -0.07975 -0.09701 -0.11424 -0.02027 + 341 14F+2 0.02354 -0.05415 0.04802 0.04536 0.06759 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.02137 -0.07651 0.01856 -0.02956 0.06894 + 46 47 48 49 50 + (AU)--V (B3U)--V (AG)--V (B1U)--V (AG)--V + Eigenvalues -- 0.45252 0.46830 0.51548 0.51622 0.53127 + 1 1 C 1S 0.00000 0.00000 0.00677 -0.03289 -0.00166 + 2 2S 0.00000 0.00000 -0.02206 0.05491 0.00422 + 3 3S 0.00000 0.00000 -0.13494 -0.33576 -0.12962 + 4 4S 0.00000 0.00000 -3.48565 3.81570 -0.52468 + 5 5S 0.00000 0.00000 13.35384 40.89086 19.30984 + 6 6S 0.00000 0.00000 0.70611 25.98222 0.48103 + 7 7PX 0.00000 -0.06105 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.02831 -0.02995 -0.00895 + 10 8PX 0.00000 -0.16103 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.29097 -0.02198 -0.21909 + 13 9PX 0.00000 0.72795 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 1.83169 -3.96610 2.08000 + 16 10PX 0.00000 3.93127 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 -5.00926 -32.55207 7.51108 + 19 11PX 0.00000 0.07631 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -1.61464 -8.82660 1.75220 + 22 12D 0 0.00000 0.00000 -0.00358 -0.02391 0.00291 + 23 12D+1 0.00000 0.00023 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00428 0.00184 0.01188 + 26 12D-2 -0.00379 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.15335 0.18713 0.07518 + 28 13D+1 0.00000 0.08648 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.03964 -0.07844 -0.01521 + 31 13D-2 0.06287 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 1.38505 1.55043 0.53501 + 33 14D+1 0.00000 0.49844 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -1.67898 -0.61416 -1.26790 + 36 14D-2 1.70887 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.01469 5.11081 -6.62152 + 38 15D+1 0.00000 0.44261 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -1.39259 3.21888 -3.64745 + 41 15D-2 18.97445 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.01205 -0.00630 -0.00249 + 43 16F+1 0.00000 -0.00492 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 -0.00261 -0.00495 -0.00381 + 46 16F-2 -0.00047 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00786 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.19615 -0.29065 -0.07406 + 50 17F+1 0.00000 0.01142 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -0.07292 -0.04390 -0.23760 + 53 17F-2 0.09016 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -0.20672 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -2.09515 0.22053 -0.79613 + 57 18F+1 0.00000 -0.22808 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 -1.16031 0.60256 -1.14714 + 60 18F-2 -1.42863 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -0.47646 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.01402 0.01814 -0.01320 + 64 19G+1 0.00000 0.00372 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00333 0.01101 -0.00906 + 67 19G-2 0.00053 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 -0.00637 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 -0.00095 0.00708 -0.00158 + 71 19G-4 -0.00661 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.02972 0.14076 -0.14301 + 73 20G+1 0.00000 -0.05975 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.01448 0.12152 -0.16461 + 76 20G-2 -0.02756 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 -0.10024 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.02716 0.02838 0.00571 + 80 20G-4 -0.02925 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00677 0.03289 -0.00166 + 82 2S 0.00000 0.00000 -0.02206 -0.05491 0.00422 + 83 3S 0.00000 0.00000 -0.13494 0.33576 -0.12962 + 84 4S 0.00000 0.00000 -3.48565 -3.81570 -0.52468 + 85 5S 0.00000 0.00000 13.35384 -40.89086 19.30984 + 86 6S 0.00000 0.00000 0.70611 -25.98222 0.48103 + 87 7PX 0.00000 -0.06105 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 -0.02831 -0.02995 0.00895 + 90 8PX 0.00000 -0.16103 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -0.29097 -0.02198 0.21909 + 93 9PX 0.00000 0.72795 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -1.83169 -3.96610 -2.08000 + 96 10PX 0.00000 3.93127 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 5.00926 -32.55207 -7.51108 + 99 11PX 0.00000 0.07631 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 1.61464 -8.82660 -1.75220 + 102 12D 0 0.00000 0.00000 -0.00358 0.02391 0.00291 + 103 12D+1 0.00000 -0.00023 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00428 -0.00184 0.01188 + 106 12D-2 0.00379 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.15335 -0.18713 0.07518 + 108 13D+1 0.00000 -0.08648 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -0.03964 0.07844 -0.01521 + 111 13D-2 -0.06287 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 1.38505 -1.55043 0.53501 + 113 14D+1 0.00000 -0.49844 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 -1.67898 0.61416 -1.26790 + 116 14D-2 -1.70887 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.01469 -5.11081 -6.62152 + 118 15D+1 0.00000 -0.44261 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 -1.39259 -3.21888 -3.64745 + 121 15D-2 -18.97445 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.01205 -0.00630 0.00249 + 123 16F+1 0.00000 -0.00492 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00261 -0.00495 0.00381 + 126 16F-2 -0.00047 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00786 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.19615 -0.29065 0.07406 + 130 17F+1 0.00000 0.01142 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.07292 -0.04390 0.23760 + 133 17F-2 0.09016 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.20672 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 2.09515 0.22053 0.79613 + 137 18F+1 0.00000 -0.22808 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 1.16031 0.60256 1.14714 + 140 18F-2 -1.42863 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 -0.47646 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.01402 -0.01814 -0.01320 + 144 19G+1 0.00000 -0.00372 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00333 -0.01101 -0.00906 + 147 19G-2 -0.00053 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00637 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 -0.00095 -0.00708 -0.00158 + 151 19G-4 0.00661 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.02972 -0.14076 -0.14301 + 153 20G+1 0.00000 0.05975 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 -0.01448 -0.12152 -0.16461 + 156 20G-2 0.02756 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.10024 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.02716 -0.02838 0.00571 + 160 20G-4 0.02925 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.01463 0.00129 -0.01262 + 162 2S 0.00000 0.00000 -0.01299 0.06921 -0.23216 + 163 3S 0.00000 0.00000 -5.23158 -0.10928 -5.08856 + 164 4S 0.00000 0.00000 -3.45477 12.00845 -5.92169 + 165 5S 0.00000 0.00000 0.08917 3.91835 -0.07686 + 166 6PX 0.00346 -0.00328 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 -0.01280 0.00084 -0.01801 + 168 6PZ 0.00000 0.00000 -0.00264 -0.00931 -0.00287 + 169 7PX -0.01469 -0.00539 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.07597 -0.00510 0.19081 + 171 7PZ 0.00000 0.00000 0.01967 0.04964 0.06365 + 172 8PX -0.18041 -0.97813 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.54964 0.13906 0.66352 + 174 8PZ 0.00000 0.00000 0.65486 0.66542 -0.30303 + 175 9PX -12.78109 -1.67475 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 -0.40645 -1.02081 -2.44159 + 177 9PZ 0.00000 0.00000 2.24181 -0.64224 2.48429 + 178 10D 0 0.00000 0.00000 -0.00261 0.00497 -0.00418 + 179 10D+1 -0.00392 -0.00290 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00071 0.00193 -0.00365 + 181 10D+2 0.00000 0.00000 -0.00149 -0.00080 0.00363 + 182 10D-2 -0.00160 -0.00559 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 -0.00308 -0.08660 0.09864 + 184 11D+1 0.04935 0.07209 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 -0.05607 -0.06445 0.00226 + 186 11D+2 0.00000 0.00000 0.02065 0.00401 0.03522 + 187 11D-2 0.03862 0.10133 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.26602 -0.32287 0.41771 + 189 12D+1 1.00976 0.58191 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 -0.59179 -0.08028 0.11218 + 191 12D+2 0.00000 0.00000 -0.12933 0.06862 -0.01084 + 192 12D-2 0.43862 0.24601 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 -0.00009 -0.00036 -0.00252 + 194 13F+1 0.00255 0.00029 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00757 0.00511 -0.00780 + 196 13F+2 0.00000 0.00000 -0.00194 -0.00304 0.00045 + 197 13F-2 -0.00023 -0.00835 0.00000 0.00000 0.00000 + 198 13F+3 0.00180 0.00672 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00260 -0.00046 0.00324 + 200 14F 0 0.00000 0.00000 -0.04714 0.03097 -0.04206 + 201 14F+1 -0.09392 -0.03777 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00957 0.04100 -0.00930 + 203 14F+2 0.00000 0.00000 -0.06370 0.01342 -0.01200 + 204 14F-2 -0.11855 -0.04929 0.00000 0.00000 0.00000 + 205 14F+3 0.05112 -0.01389 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 -0.02257 -0.00152 -0.02050 + 207 4 H 1S 0.00000 0.00000 -0.01463 0.00129 -0.01262 + 208 2S 0.00000 0.00000 -0.01299 0.06921 -0.23216 + 209 3S 0.00000 0.00000 -5.23158 -0.10928 -5.08856 + 210 4S 0.00000 0.00000 -3.45477 12.00845 -5.92169 + 211 5S 0.00000 0.00000 0.08917 3.91835 -0.07686 + 212 6PX -0.00346 -0.00328 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.01280 -0.00084 0.01801 + 214 6PZ 0.00000 0.00000 -0.00264 -0.00931 -0.00287 + 215 7PX 0.01469 -0.00539 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -0.07597 0.00510 -0.19081 + 217 7PZ 0.00000 0.00000 0.01967 0.04964 0.06365 + 218 8PX 0.18041 -0.97813 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 -0.54964 -0.13906 -0.66352 + 220 8PZ 0.00000 0.00000 0.65486 0.66542 -0.30303 + 221 9PX 12.78109 -1.67475 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.40645 1.02081 2.44159 + 223 9PZ 0.00000 0.00000 2.24181 -0.64224 2.48429 + 224 10D 0 0.00000 0.00000 -0.00261 0.00497 -0.00418 + 225 10D+1 0.00392 -0.00290 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.00071 -0.00193 0.00365 + 227 10D+2 0.00000 0.00000 -0.00149 -0.00080 0.00363 + 228 10D-2 -0.00160 0.00559 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.00308 -0.08660 0.09864 + 230 11D+1 -0.04935 0.07209 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.05607 0.06445 -0.00226 + 232 11D+2 0.00000 0.00000 0.02065 0.00401 0.03522 + 233 11D-2 0.03862 -0.10133 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.26602 -0.32287 0.41771 + 235 12D+1 -1.00976 0.58191 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.59179 0.08028 -0.11218 + 237 12D+2 0.00000 0.00000 -0.12933 0.06862 -0.01084 + 238 12D-2 0.43862 -0.24601 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 -0.00009 -0.00036 -0.00252 + 240 13F+1 -0.00255 0.00029 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 -0.00757 -0.00511 0.00780 + 242 13F+2 0.00000 0.00000 -0.00194 -0.00304 0.00045 + 243 13F-2 -0.00023 0.00835 0.00000 0.00000 0.00000 + 244 13F+3 -0.00180 0.00672 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 -0.00260 0.00046 -0.00324 + 246 14F 0 0.00000 0.00000 -0.04714 0.03097 -0.04206 + 247 14F+1 0.09392 -0.03777 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 -0.00957 -0.04100 0.00930 + 249 14F+2 0.00000 0.00000 -0.06370 0.01342 -0.01200 + 250 14F-2 -0.11855 0.04929 0.00000 0.00000 0.00000 + 251 14F+3 -0.05112 -0.01389 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.02257 0.00152 0.02050 + 253 5 H 1S 0.00000 0.00000 -0.01463 -0.00129 -0.01262 + 254 2S 0.00000 0.00000 -0.01299 -0.06921 -0.23216 + 255 3S 0.00000 0.00000 -5.23158 0.10928 -5.08856 + 256 4S 0.00000 0.00000 -3.45477 -12.00845 -5.92169 + 257 5S 0.00000 0.00000 0.08917 -3.91835 -0.07686 + 258 6PX -0.00346 -0.00328 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 -0.01280 -0.00084 -0.01801 + 260 6PZ 0.00000 0.00000 0.00264 -0.00931 0.00287 + 261 7PX 0.01469 -0.00539 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.07597 0.00510 0.19081 + 263 7PZ 0.00000 0.00000 -0.01967 0.04964 -0.06365 + 264 8PX 0.18041 -0.97813 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.54964 -0.13906 0.66352 + 266 8PZ 0.00000 0.00000 -0.65486 0.66542 0.30303 + 267 9PX 12.78109 -1.67475 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 -0.40645 1.02081 -2.44159 + 269 9PZ 0.00000 0.00000 -2.24181 -0.64224 -2.48429 + 270 10D 0 0.00000 0.00000 -0.00261 -0.00497 -0.00418 + 271 10D+1 -0.00392 0.00290 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 -0.00071 0.00193 0.00365 + 273 10D+2 0.00000 0.00000 -0.00149 0.00080 0.00363 + 274 10D-2 0.00160 -0.00559 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 -0.00308 0.08660 0.09864 + 276 11D+1 0.04935 -0.07209 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.05607 -0.06445 -0.00226 + 278 11D+2 0.00000 0.00000 0.02065 -0.00401 0.03522 + 279 11D-2 -0.03862 0.10133 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.26602 0.32287 0.41771 + 281 12D+1 1.00976 -0.58191 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.59179 -0.08028 -0.11218 + 283 12D+2 0.00000 0.00000 -0.12933 -0.06862 -0.01084 + 284 12D-2 -0.43862 0.24601 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00009 -0.00036 0.00252 + 286 13F+1 -0.00255 0.00029 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00757 -0.00511 -0.00780 + 288 13F+2 0.00000 0.00000 0.00194 -0.00304 -0.00045 + 289 13F-2 -0.00023 0.00835 0.00000 0.00000 0.00000 + 290 13F+3 -0.00180 0.00672 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00260 0.00046 0.00324 + 292 14F 0 0.00000 0.00000 0.04714 0.03097 0.04206 + 293 14F+1 0.09392 -0.03777 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00957 -0.04100 -0.00930 + 295 14F+2 0.00000 0.00000 0.06370 0.01342 0.01200 + 296 14F-2 -0.11855 0.04929 0.00000 0.00000 0.00000 + 297 14F+3 -0.05112 -0.01389 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 -0.02257 0.00152 -0.02050 + 299 6 H 1S 0.00000 0.00000 -0.01463 -0.00129 -0.01262 + 300 2S 0.00000 0.00000 -0.01299 -0.06921 -0.23216 + 301 3S 0.00000 0.00000 -5.23158 0.10928 -5.08856 + 302 4S 0.00000 0.00000 -3.45477 -12.00845 -5.92169 + 303 5S 0.00000 0.00000 0.08917 -3.91835 -0.07686 + 304 6PX 0.00346 -0.00328 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.01280 0.00084 0.01801 + 306 6PZ 0.00000 0.00000 0.00264 -0.00931 0.00287 + 307 7PX -0.01469 -0.00539 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 -0.07597 -0.00510 -0.19081 + 309 7PZ 0.00000 0.00000 -0.01967 0.04964 -0.06365 + 310 8PX -0.18041 -0.97813 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 -0.54964 0.13906 -0.66352 + 312 8PZ 0.00000 0.00000 -0.65486 0.66542 0.30303 + 313 9PX -12.78109 -1.67475 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.40645 -1.02081 2.44159 + 315 9PZ 0.00000 0.00000 -2.24181 -0.64224 -2.48429 + 316 10D 0 0.00000 0.00000 -0.00261 -0.00497 -0.00418 + 317 10D+1 0.00392 0.00290 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00071 -0.00193 -0.00365 + 319 10D+2 0.00000 0.00000 -0.00149 0.00080 0.00363 + 320 10D-2 0.00160 0.00559 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 -0.00308 0.08660 0.09864 + 322 11D+1 -0.04935 -0.07209 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 -0.05607 0.06445 0.00226 + 324 11D+2 0.00000 0.00000 0.02065 -0.00401 0.03522 + 325 11D-2 -0.03862 -0.10133 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.26602 0.32287 0.41771 + 327 12D+1 -1.00976 -0.58191 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 -0.59179 0.08028 0.11218 + 329 12D+2 0.00000 0.00000 -0.12933 -0.06862 -0.01084 + 330 12D-2 -0.43862 -0.24601 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00009 -0.00036 0.00252 + 332 13F+1 0.00255 0.00029 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 -0.00757 0.00511 0.00780 + 334 13F+2 0.00000 0.00000 0.00194 -0.00304 -0.00045 + 335 13F-2 -0.00023 -0.00835 0.00000 0.00000 0.00000 + 336 13F+3 0.00180 0.00672 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 -0.00260 -0.00046 -0.00324 + 338 14F 0 0.00000 0.00000 0.04714 0.03097 0.04206 + 339 14F+1 -0.09392 -0.03777 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 -0.00957 0.04100 0.00930 + 341 14F+2 0.00000 0.00000 0.06370 0.01342 0.01200 + 342 14F-2 -0.11855 -0.04929 0.00000 0.00000 0.00000 + 343 14F+3 0.05112 -0.01389 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.02257 -0.00152 0.02050 + 51 52 53 54 55 + (B3G)--V (B2U)--V (B1G)--V (B2G)--V (AU)--V + Eigenvalues -- 0.54056 0.56981 0.58441 0.58955 0.61811 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.06484 0.00000 + 8 7PY -0.06177 0.01005 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.29826 0.00000 + 11 8PY -0.03189 -0.09617 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 3.07532 0.00000 + 14 9PY -1.59914 2.24569 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 12.29020 0.00000 + 17 10PY -55.21601 -0.92641 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 1.41877 0.00000 + 20 11PY 18.23999 0.00979 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.01404 0.00000 + 24 12D-1 -0.00509 -0.01898 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 -0.00441 0.00000 0.01006 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 -0.16083 0.00000 + 29 13D-1 0.05774 0.12052 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.18479 0.00000 -0.15553 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 -2.85510 0.00000 + 34 14D-1 -0.37094 -0.93762 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 1.74894 0.00000 -1.33056 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 -2.70056 0.00000 + 39 15D-1 -28.10779 11.85842 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 -0.20469 0.00000 2.60964 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.01339 0.00000 + 44 16F-1 0.00022 -0.00280 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 -0.00554 0.00000 0.00296 + 47 16F+3 0.00000 0.00000 0.00000 -0.00473 0.00000 + 48 16F-3 0.00567 -0.00061 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.51347 0.00000 + 51 17F-1 -0.08164 -0.12183 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.28467 0.00000 -0.25589 + 54 17F+3 0.00000 0.00000 0.00000 -0.03924 0.00000 + 55 17F-3 -0.01991 -0.16707 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 1.82485 0.00000 + 58 18F-1 -0.92581 -2.91764 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.35893 0.00000 -1.61338 + 61 18F+3 0.00000 0.00000 0.00000 0.78644 0.00000 + 62 18F-3 0.73672 0.12016 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 -0.03329 0.00000 + 65 19G-1 0.00233 -0.01592 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00631 0.00000 -0.00072 + 68 19G+3 0.00000 0.00000 0.00000 -0.00954 0.00000 + 69 19G-3 0.00475 -0.01435 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 -0.02501 0.00000 0.00248 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -0.12478 0.00000 + 74 20G-1 0.13117 -0.18345 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.10108 0.00000 0.01732 + 77 20G+3 0.00000 0.00000 0.00000 -0.08240 0.00000 + 78 20G-3 0.02166 -0.06304 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 -0.00095 0.00000 0.11919 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.06484 0.00000 + 88 7PY 0.06177 0.01005 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.29826 0.00000 + 91 8PY 0.03189 -0.09617 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -3.07532 0.00000 + 94 9PY 1.59914 2.24569 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -12.29020 0.00000 + 97 10PY 55.21601 -0.92641 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -1.41877 0.00000 + 100 11PY -18.23999 0.00979 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.01404 0.00000 + 104 12D-1 -0.00509 0.01898 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 -0.00441 0.00000 -0.01006 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.16083 0.00000 + 109 13D-1 0.05774 -0.12052 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.18479 0.00000 0.15553 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -2.85510 0.00000 + 114 14D-1 -0.37094 0.93762 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 1.74894 0.00000 1.33056 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -2.70056 0.00000 + 119 15D-1 -28.10779 -11.85842 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 -0.20469 0.00000 -2.60964 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.01339 0.00000 + 124 16F-1 -0.00022 -0.00280 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00554 0.00000 0.00296 + 127 16F+3 0.00000 0.00000 0.00000 0.00473 0.00000 + 128 16F-3 -0.00567 -0.00061 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.51347 0.00000 + 131 17F-1 0.08164 -0.12183 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 -0.28467 0.00000 -0.25589 + 134 17F+3 0.00000 0.00000 0.00000 0.03924 0.00000 + 135 17F-3 0.01991 -0.16707 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 -1.82485 0.00000 + 138 18F-1 0.92581 -2.91764 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 -0.35893 0.00000 -1.61338 + 141 18F+3 0.00000 0.00000 0.00000 -0.78644 0.00000 + 142 18F-3 -0.73672 0.12016 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 -0.03329 0.00000 + 145 19G-1 0.00233 0.01592 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00631 0.00000 0.00072 + 148 19G+3 0.00000 0.00000 0.00000 -0.00954 0.00000 + 149 19G-3 0.00475 0.01435 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 -0.02501 0.00000 -0.00248 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 -0.12478 0.00000 + 154 20G-1 0.13117 0.18345 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.10108 0.00000 -0.01732 + 157 20G+3 0.00000 0.00000 0.00000 -0.08240 0.00000 + 158 20G-3 0.02166 0.06304 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 -0.00095 0.00000 -0.11919 + 161 3 H 1S 0.00073 -0.01294 0.00000 0.00000 0.00000 + 162 2S 0.08241 -0.25796 0.00000 0.00000 0.00000 + 163 3S 2.85178 0.24734 0.00000 0.00000 0.00000 + 164 4S 108.69089 2.55705 0.00000 0.00000 0.00000 + 165 5S -8.62958 0.19928 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00667 0.00477 0.00351 + 167 6PY -0.00022 -0.00814 0.00000 0.00000 0.00000 + 168 6PZ 0.00483 -0.00704 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 -0.01119 -0.05664 -0.04040 + 170 7PY 0.00409 0.11478 0.00000 0.00000 0.00000 + 171 7PZ -0.02750 0.09665 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -1.17151 -0.05459 1.67249 + 173 8PY -0.39607 -0.85406 0.00000 0.00000 0.00000 + 174 8PZ -0.13076 1.34610 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 -0.88247 -0.76065 0.00826 + 176 9PY -17.55567 -1.16281 0.00000 0.00000 0.00000 + 177 9PZ -7.15698 -7.29265 0.00000 0.00000 0.00000 + 178 10D 0 0.00026 0.00191 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00606 -0.00101 0.00541 + 180 10D-1 -0.00088 -0.00055 0.00000 0.00000 0.00000 + 181 10D+2 0.00109 0.00589 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 -0.00929 -0.00166 0.00591 + 183 11D 0 -0.00394 -0.06401 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.07395 0.02620 -0.09150 + 185 11D-1 0.01697 -0.09696 0.00000 0.00000 0.00000 + 186 11D+2 0.00677 -0.04064 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.16742 0.07614 -0.11453 + 188 12D 0 -0.18394 0.31662 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.30914 -0.67077 -0.34188 + 190 12D-1 -0.30192 -0.61593 0.00000 0.00000 0.00000 + 191 12D+2 0.24422 -0.25305 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 1.14375 0.65874 -1.08084 + 193 13F 0 0.00161 0.00205 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00172 0.00158 0.00402 + 195 13F-1 0.00016 0.00855 0.00000 0.00000 0.00000 + 196 13F+2 -0.00185 -0.00141 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 -0.00758 -0.00547 0.00886 + 198 13F+3 0.00000 0.00000 0.00989 0.00186 -0.00713 + 199 13F-3 -0.00255 0.00287 0.00000 0.00000 0.00000 + 200 14F 0 0.02579 -0.11031 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.02980 0.06853 -0.01779 + 202 14F-1 0.01367 -0.01514 0.00000 0.00000 0.00000 + 203 14F+2 0.00252 0.00212 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 -0.09592 0.02260 0.04753 + 205 14F+3 0.00000 0.00000 0.15840 0.12784 -0.05728 + 206 14F-3 -0.03258 -0.00837 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00073 0.01294 0.00000 0.00000 0.00000 + 208 2S -0.08241 0.25796 0.00000 0.00000 0.00000 + 209 3S -2.85178 -0.24734 0.00000 0.00000 0.00000 + 210 4S -108.69089 -2.55705 0.00000 0.00000 0.00000 + 211 5S 8.62958 -0.19928 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00667 0.00477 -0.00351 + 213 6PY -0.00022 -0.00814 0.00000 0.00000 0.00000 + 214 6PZ -0.00483 0.00704 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.01119 -0.05664 0.04040 + 216 7PY 0.00409 0.11478 0.00000 0.00000 0.00000 + 217 7PZ 0.02750 -0.09665 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 1.17151 -0.05459 -1.67249 + 219 8PY -0.39607 -0.85406 0.00000 0.00000 0.00000 + 220 8PZ 0.13076 -1.34610 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.88247 -0.76065 -0.00826 + 222 9PY -17.55567 -1.16281 0.00000 0.00000 0.00000 + 223 9PZ 7.15698 7.29265 0.00000 0.00000 0.00000 + 224 10D 0 -0.00026 -0.00191 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00606 -0.00101 -0.00541 + 226 10D-1 -0.00088 -0.00055 0.00000 0.00000 0.00000 + 227 10D+2 -0.00109 -0.00589 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 -0.00929 0.00166 0.00591 + 229 11D 0 0.00394 0.06401 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.07395 0.02620 0.09150 + 231 11D-1 0.01697 -0.09696 0.00000 0.00000 0.00000 + 232 11D+2 -0.00677 0.04064 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.16742 -0.07614 -0.11453 + 234 12D 0 0.18394 -0.31662 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.30914 -0.67077 0.34188 + 236 12D-1 -0.30192 -0.61593 0.00000 0.00000 0.00000 + 237 12D+2 -0.24422 0.25305 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 1.14375 -0.65874 -1.08084 + 239 13F 0 -0.00161 -0.00205 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 -0.00172 0.00158 -0.00402 + 241 13F-1 0.00016 0.00855 0.00000 0.00000 0.00000 + 242 13F+2 0.00185 0.00141 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 -0.00758 0.00547 0.00886 + 244 13F+3 0.00000 0.00000 -0.00989 0.00186 0.00713 + 245 13F-3 -0.00255 0.00287 0.00000 0.00000 0.00000 + 246 14F 0 -0.02579 0.11031 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 -0.02980 0.06853 0.01779 + 248 14F-1 0.01367 -0.01514 0.00000 0.00000 0.00000 + 249 14F+2 -0.00252 -0.00212 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 -0.09592 -0.02260 0.04753 + 251 14F+3 0.00000 0.00000 -0.15840 0.12784 0.05728 + 252 14F-3 -0.03258 -0.00837 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00073 -0.01294 0.00000 0.00000 0.00000 + 254 2S -0.08241 -0.25796 0.00000 0.00000 0.00000 + 255 3S -2.85178 0.24734 0.00000 0.00000 0.00000 + 256 4S -108.69089 2.55705 0.00000 0.00000 0.00000 + 257 5S 8.62958 0.19928 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00667 -0.00477 -0.00351 + 259 6PY 0.00022 -0.00814 0.00000 0.00000 0.00000 + 260 6PZ 0.00483 0.00704 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 -0.01119 0.05664 0.04040 + 262 7PY -0.00409 0.11478 0.00000 0.00000 0.00000 + 263 7PZ -0.02750 -0.09665 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 -1.17151 0.05459 -1.67249 + 265 8PY 0.39607 -0.85406 0.00000 0.00000 0.00000 + 266 8PZ -0.13076 -1.34610 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 -0.88247 0.76065 -0.00826 + 268 9PY 17.55567 -1.16281 0.00000 0.00000 0.00000 + 269 9PZ -7.15698 7.29265 0.00000 0.00000 0.00000 + 270 10D 0 -0.00026 0.00191 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00606 -0.00101 0.00541 + 272 10D-1 -0.00088 0.00055 0.00000 0.00000 0.00000 + 273 10D+2 -0.00109 0.00589 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 -0.00929 0.00166 -0.00591 + 275 11D 0 0.00394 -0.06401 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 -0.07395 0.02620 -0.09150 + 277 11D-1 0.01697 0.09696 0.00000 0.00000 0.00000 + 278 11D+2 -0.00677 -0.04064 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.16742 -0.07614 0.11453 + 280 12D 0 0.18394 0.31662 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 -0.30914 -0.67077 -0.34188 + 282 12D-1 -0.30192 0.61593 0.00000 0.00000 0.00000 + 283 12D+2 -0.24422 -0.25305 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 1.14375 -0.65874 1.08084 + 285 13F 0 0.00161 -0.00205 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00172 -0.00158 -0.00402 + 287 13F-1 -0.00016 0.00855 0.00000 0.00000 0.00000 + 288 13F+2 -0.00185 0.00141 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00758 -0.00547 0.00886 + 290 13F+3 0.00000 0.00000 0.00989 -0.00186 0.00713 + 291 13F-3 0.00255 0.00287 0.00000 0.00000 0.00000 + 292 14F 0 0.02579 0.11031 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.02980 -0.06853 0.01779 + 294 14F-1 -0.01367 -0.01514 0.00000 0.00000 0.00000 + 295 14F+2 0.00252 -0.00212 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.09592 0.02260 0.04753 + 297 14F+3 0.00000 0.00000 0.15840 -0.12784 0.05728 + 298 14F-3 0.03258 -0.00837 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00073 0.01294 0.00000 0.00000 0.00000 + 300 2S 0.08241 0.25796 0.00000 0.00000 0.00000 + 301 3S 2.85178 -0.24734 0.00000 0.00000 0.00000 + 302 4S 108.69089 -2.55705 0.00000 0.00000 0.00000 + 303 5S -8.62958 -0.19928 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 -0.00667 -0.00477 0.00351 + 305 6PY 0.00022 -0.00814 0.00000 0.00000 0.00000 + 306 6PZ -0.00483 -0.00704 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.01119 0.05664 -0.04040 + 308 7PY -0.00409 0.11478 0.00000 0.00000 0.00000 + 309 7PZ 0.02750 0.09665 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 1.17151 0.05459 1.67249 + 311 8PY 0.39607 -0.85406 0.00000 0.00000 0.00000 + 312 8PZ 0.13076 1.34610 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.88247 0.76065 0.00826 + 314 9PY 17.55567 -1.16281 0.00000 0.00000 0.00000 + 315 9PZ 7.15698 -7.29265 0.00000 0.00000 0.00000 + 316 10D 0 0.00026 -0.00191 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 -0.00606 -0.00101 -0.00541 + 318 10D-1 -0.00088 0.00055 0.00000 0.00000 0.00000 + 319 10D+2 0.00109 -0.00589 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 -0.00929 -0.00166 -0.00591 + 321 11D 0 -0.00394 0.06401 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.07395 0.02620 0.09150 + 323 11D-1 0.01697 0.09696 0.00000 0.00000 0.00000 + 324 11D+2 0.00677 0.04064 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.16742 0.07614 0.11453 + 326 12D 0 -0.18394 -0.31662 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.30914 -0.67077 0.34188 + 328 12D-1 -0.30192 0.61593 0.00000 0.00000 0.00000 + 329 12D+2 0.24422 0.25305 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 1.14375 0.65874 1.08084 + 331 13F 0 -0.00161 0.00205 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 -0.00172 -0.00158 0.00402 + 333 13F-1 -0.00016 0.00855 0.00000 0.00000 0.00000 + 334 13F+2 0.00185 -0.00141 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00758 0.00547 0.00886 + 336 13F+3 0.00000 0.00000 -0.00989 -0.00186 -0.00713 + 337 13F-3 0.00255 0.00287 0.00000 0.00000 0.00000 + 338 14F 0 -0.02579 -0.11031 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 -0.02980 -0.06853 -0.01779 + 340 14F-1 -0.01367 -0.01514 0.00000 0.00000 0.00000 + 341 14F+2 -0.00252 0.00212 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.09592 -0.02260 0.04753 + 343 14F+3 0.00000 0.00000 -0.15840 -0.12784 -0.05728 + 344 14F-3 0.03258 -0.00837 0.00000 0.00000 0.00000 + 56 57 58 59 60 + (B2U)--V (B1U)--V (B3U)--V (AG)--V (B2U)--V + Eigenvalues -- 0.62139 0.62768 0.67923 0.69263 0.69788 + 1 1 C 1S 0.00000 0.02405 0.00000 0.00283 0.00000 + 2 2S 0.00000 -0.05179 0.00000 -0.00921 0.00000 + 3 3S 0.00000 -0.21757 0.00000 0.05954 0.00000 + 4 4S 0.00000 1.56270 0.00000 -1.99459 0.00000 + 5 5S 0.00000 27.02780 0.00000 13.50297 0.00000 + 6 6S 0.00000 9.30409 0.00000 -0.34366 0.00000 + 7 7PX 0.00000 0.00000 0.00486 0.00000 0.00000 + 8 7PY 0.05426 0.00000 0.00000 0.00000 -0.01893 + 9 7PZ 0.00000 -0.00364 0.00000 -0.01477 0.00000 + 10 8PX 0.00000 0.00000 -0.06450 0.00000 0.00000 + 11 8PY 0.22828 0.00000 0.00000 0.00000 -0.12663 + 12 8PZ 0.00000 0.11258 0.00000 -0.06952 0.00000 + 13 9PX 0.00000 0.00000 1.53842 0.00000 0.00000 + 14 9PY -2.71234 0.00000 0.00000 0.00000 0.20868 + 15 9PZ 0.00000 -7.90105 0.00000 1.06092 0.00000 + 16 10PX 0.00000 0.00000 3.87307 0.00000 0.00000 + 17 10PY -30.67116 0.00000 0.00000 0.00000 -5.28402 + 18 10PZ 0.00000 13.32891 0.00000 2.32153 0.00000 + 19 11PX 0.00000 0.00000 0.51196 0.00000 0.00000 + 20 11PY -1.94441 0.00000 0.00000 0.00000 1.48918 + 21 11PZ 0.00000 -2.33609 0.00000 1.04401 0.00000 + 22 12D 0 0.00000 -0.01050 0.00000 0.00016 0.00000 + 23 12D+1 0.00000 0.00000 -0.00533 0.00000 0.00000 + 24 12D-1 0.00562 0.00000 0.00000 0.00000 0.01209 + 25 12D+2 0.00000 -0.01030 0.00000 -0.00454 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.16955 0.00000 0.03224 0.00000 + 28 13D+1 0.00000 0.00000 0.10566 0.00000 0.00000 + 29 13D-1 -0.08196 0.00000 0.00000 0.00000 -0.04679 + 30 13D+2 0.00000 0.02942 0.00000 0.04396 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 3.88433 0.00000 -0.30535 0.00000 + 33 14D+1 0.00000 0.00000 1.50551 0.00000 0.00000 + 34 14D-1 -4.23810 0.00000 0.00000 0.00000 -1.78615 + 35 14D+2 0.00000 2.57064 0.00000 -0.55710 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 1.45533 0.00000 -2.07936 0.00000 + 38 15D+1 0.00000 0.00000 0.72649 0.00000 0.00000 + 39 15D-1 -3.97606 0.00000 0.00000 0.00000 -1.30505 + 40 15D+2 0.00000 4.32559 0.00000 -0.00551 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00832 0.00000 0.01542 0.00000 + 43 16F+1 0.00000 0.00000 0.00803 0.00000 0.00000 + 44 16F-1 -0.00335 0.00000 0.00000 0.00000 -0.00265 + 45 16F+2 0.00000 -0.00352 0.00000 0.00246 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.00826 0.00000 0.00000 + 48 16F-3 0.00341 0.00000 0.00000 0.00000 -0.00619 + 49 17F 0 0.00000 -0.05583 0.00000 -0.15460 0.00000 + 50 17F+1 0.00000 0.00000 0.00017 0.00000 0.00000 + 51 17F-1 0.08584 0.00000 0.00000 0.00000 -0.29201 + 52 17F+2 0.00000 0.17747 0.00000 -0.03447 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.09699 0.00000 0.00000 + 55 17F-3 0.20487 0.00000 0.00000 0.00000 -0.01946 + 56 18F 0 0.00000 -2.84700 0.00000 -2.14392 0.00000 + 57 18F+1 0.00000 0.00000 1.26785 0.00000 0.00000 + 58 18F-1 -3.39521 0.00000 0.00000 0.00000 -0.57185 + 59 18F+2 0.00000 -4.58963 0.00000 -1.23280 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.02213 0.00000 0.00000 + 62 18F-3 0.87287 0.00000 0.00000 0.00000 0.35821 + 63 19G 0 0.00000 0.01810 0.00000 0.01058 0.00000 + 64 19G+1 0.00000 0.00000 -0.00876 0.00000 0.00000 + 65 19G-1 0.02540 0.00000 0.00000 0.00000 0.00409 + 66 19G+2 0.00000 -0.00082 0.00000 -0.01431 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.00902 0.00000 0.00000 + 69 19G-3 0.01675 0.00000 0.00000 0.00000 -0.00002 + 70 19G+4 0.00000 -0.00327 0.00000 0.01804 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.02962 0.00000 -0.11846 0.00000 + 73 20G+1 0.00000 0.00000 0.04000 0.00000 0.00000 + 74 20G-1 -0.08341 0.00000 0.00000 0.00000 -0.27490 + 75 20G+2 0.00000 -0.00357 0.00000 0.01459 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.04709 0.00000 0.00000 + 78 20G-3 0.04344 0.00000 0.00000 0.00000 0.00018 + 79 20G+4 0.00000 -0.04289 0.00000 -0.10998 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.02405 0.00000 0.00283 0.00000 + 82 2S 0.00000 0.05179 0.00000 -0.00921 0.00000 + 83 3S 0.00000 0.21757 0.00000 0.05954 0.00000 + 84 4S 0.00000 -1.56270 0.00000 -1.99459 0.00000 + 85 5S 0.00000 -27.02780 0.00000 13.50297 0.00000 + 86 6S 0.00000 -9.30409 0.00000 -0.34366 0.00000 + 87 7PX 0.00000 0.00000 0.00486 0.00000 0.00000 + 88 7PY 0.05426 0.00000 0.00000 0.00000 -0.01893 + 89 7PZ 0.00000 -0.00364 0.00000 0.01477 0.00000 + 90 8PX 0.00000 0.00000 -0.06450 0.00000 0.00000 + 91 8PY 0.22828 0.00000 0.00000 0.00000 -0.12663 + 92 8PZ 0.00000 0.11258 0.00000 0.06952 0.00000 + 93 9PX 0.00000 0.00000 1.53842 0.00000 0.00000 + 94 9PY -2.71234 0.00000 0.00000 0.00000 0.20868 + 95 9PZ 0.00000 -7.90105 0.00000 -1.06092 0.00000 + 96 10PX 0.00000 0.00000 3.87307 0.00000 0.00000 + 97 10PY -30.67116 0.00000 0.00000 0.00000 -5.28402 + 98 10PZ 0.00000 13.32891 0.00000 -2.32153 0.00000 + 99 11PX 0.00000 0.00000 0.51196 0.00000 0.00000 + 100 11PY -1.94441 0.00000 0.00000 0.00000 1.48918 + 101 11PZ 0.00000 -2.33609 0.00000 -1.04401 0.00000 + 102 12D 0 0.00000 0.01050 0.00000 0.00016 0.00000 + 103 12D+1 0.00000 0.00000 0.00533 0.00000 0.00000 + 104 12D-1 -0.00562 0.00000 0.00000 0.00000 -0.01209 + 105 12D+2 0.00000 0.01030 0.00000 -0.00454 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.16955 0.00000 0.03224 0.00000 + 108 13D+1 0.00000 0.00000 -0.10566 0.00000 0.00000 + 109 13D-1 0.08196 0.00000 0.00000 0.00000 0.04679 + 110 13D+2 0.00000 -0.02942 0.00000 0.04396 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -3.88433 0.00000 -0.30535 0.00000 + 113 14D+1 0.00000 0.00000 -1.50551 0.00000 0.00000 + 114 14D-1 4.23810 0.00000 0.00000 0.00000 1.78615 + 115 14D+2 0.00000 -2.57064 0.00000 -0.55710 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -1.45533 0.00000 -2.07936 0.00000 + 118 15D+1 0.00000 0.00000 -0.72649 0.00000 0.00000 + 119 15D-1 3.97606 0.00000 0.00000 0.00000 1.30505 + 120 15D+2 0.00000 -4.32559 0.00000 -0.00551 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00832 0.00000 -0.01542 0.00000 + 123 16F+1 0.00000 0.00000 0.00803 0.00000 0.00000 + 124 16F-1 -0.00335 0.00000 0.00000 0.00000 -0.00265 + 125 16F+2 0.00000 -0.00352 0.00000 -0.00246 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00826 0.00000 0.00000 + 128 16F-3 0.00341 0.00000 0.00000 0.00000 -0.00619 + 129 17F 0 0.00000 -0.05583 0.00000 0.15460 0.00000 + 130 17F+1 0.00000 0.00000 0.00017 0.00000 0.00000 + 131 17F-1 0.08584 0.00000 0.00000 0.00000 -0.29201 + 132 17F+2 0.00000 0.17747 0.00000 0.03447 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.09699 0.00000 0.00000 + 135 17F-3 0.20487 0.00000 0.00000 0.00000 -0.01946 + 136 18F 0 0.00000 -2.84700 0.00000 2.14392 0.00000 + 137 18F+1 0.00000 0.00000 1.26785 0.00000 0.00000 + 138 18F-1 -3.39521 0.00000 0.00000 0.00000 -0.57185 + 139 18F+2 0.00000 -4.58963 0.00000 1.23280 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.02213 0.00000 0.00000 + 142 18F-3 0.87287 0.00000 0.00000 0.00000 0.35821 + 143 19G 0 0.00000 -0.01810 0.00000 0.01058 0.00000 + 144 19G+1 0.00000 0.00000 0.00876 0.00000 0.00000 + 145 19G-1 -0.02540 0.00000 0.00000 0.00000 -0.00409 + 146 19G+2 0.00000 0.00082 0.00000 -0.01431 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00902 0.00000 0.00000 + 149 19G-3 -0.01675 0.00000 0.00000 0.00000 0.00002 + 150 19G+4 0.00000 0.00327 0.00000 0.01804 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.02962 0.00000 -0.11846 0.00000 + 153 20G+1 0.00000 0.00000 -0.04000 0.00000 0.00000 + 154 20G-1 0.08341 0.00000 0.00000 0.00000 0.27490 + 155 20G+2 0.00000 0.00357 0.00000 0.01459 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.04709 0.00000 0.00000 + 158 20G-3 -0.04344 0.00000 0.00000 0.00000 -0.00018 + 159 20G+4 0.00000 0.04289 0.00000 -0.10998 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00738 0.02208 0.00000 0.00601 0.02030 + 162 2S 0.00710 0.15873 0.00000 -0.07592 -0.06372 + 163 3S 9.10874 -0.97946 0.00000 -3.19521 2.88425 + 164 4S 35.99920 -15.99157 0.00000 -3.29583 7.66901 + 165 5S 2.06001 0.63937 0.00000 -0.10236 -1.39745 + 166 6PX 0.00000 0.00000 0.00318 0.00000 0.00000 + 167 6PY 0.01055 0.00829 0.00000 0.00149 0.01529 + 168 6PZ 0.01211 -0.00097 0.00000 0.00395 0.00046 + 169 7PX 0.00000 0.00000 0.01479 0.00000 0.00000 + 170 7PY -0.15595 -0.07694 0.00000 0.02433 -0.10256 + 171 7PZ -0.13134 -0.01552 0.00000 0.00241 0.01433 + 172 8PX 0.00000 0.00000 -0.93150 0.00000 0.00000 + 173 8PY -1.71654 -1.01400 0.00000 0.12226 -0.77998 + 174 8PZ -0.06564 -1.82749 0.00000 0.15735 0.90983 + 175 9PX 0.00000 0.00000 -2.16463 0.00000 0.00000 + 176 9PY -5.59006 4.84159 0.00000 0.75348 -2.94013 + 177 9PZ -3.30244 2.26212 0.00000 1.03842 1.14744 + 178 10D 0 -0.00267 -0.00168 0.00000 -0.00251 0.00713 + 179 10D+1 0.00000 0.00000 -0.00209 0.00000 0.00000 + 180 10D-1 0.00640 0.00021 0.00000 0.00092 0.00753 + 181 10D+2 -0.00531 0.00291 0.00000 0.00257 -0.00043 + 182 10D-2 0.00000 0.00000 -0.00796 0.00000 0.00000 + 183 11D 0 0.06160 0.02132 0.00000 0.04969 -0.11488 + 184 11D+1 0.00000 0.00000 0.04514 0.00000 0.00000 + 185 11D-1 0.04123 0.04216 0.00000 -0.01356 -0.08990 + 186 11D+2 -0.00826 -0.06339 0.00000 -0.04037 -0.09804 + 187 11D-2 0.00000 0.00000 0.10504 0.00000 0.00000 + 188 12D 0 0.96201 -0.09245 0.00000 1.33964 -0.48058 + 189 12D+1 0.00000 0.00000 -0.10058 0.00000 0.00000 + 190 12D-1 -0.90595 0.10117 0.00000 -0.86335 -1.41230 + 191 12D+2 0.46958 -0.89724 0.00000 -0.70056 -0.88347 + 192 12D-2 0.00000 0.00000 1.41452 0.00000 0.00000 + 193 13F 0 0.00319 -0.00260 0.00000 0.00360 0.00162 + 194 13F+1 0.00000 0.00000 -0.00246 0.00000 0.00000 + 195 13F-1 -0.00680 -0.00544 0.00000 0.00008 0.00414 + 196 13F+2 0.00054 0.00116 0.00000 0.00510 0.00437 + 197 13F-2 0.00000 0.00000 -0.00778 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00127 0.00000 0.00000 + 199 13F-3 0.00215 0.00008 0.00000 0.00301 0.00406 + 200 14F 0 -0.19004 0.04610 0.00000 -0.20087 -0.10629 + 201 14F+1 0.00000 0.00000 0.03548 0.00000 0.00000 + 202 14F-1 -0.08293 0.16510 0.00000 -0.07782 0.16454 + 203 14F+2 -0.04698 -0.04069 0.00000 -0.06803 -0.08417 + 204 14F-2 0.00000 0.00000 -0.02037 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.19295 0.00000 0.00000 + 206 14F-3 -0.11160 0.03216 0.00000 0.09429 0.11770 + 207 4 H 1S 0.00738 0.02208 0.00000 0.00601 -0.02030 + 208 2S -0.00710 0.15873 0.00000 -0.07592 0.06372 + 209 3S -9.10874 -0.97946 0.00000 -3.19521 -2.88425 + 210 4S -35.99920 -15.99157 0.00000 -3.29583 -7.66901 + 211 5S -2.06001 0.63937 0.00000 -0.10236 1.39745 + 212 6PX 0.00000 0.00000 0.00318 0.00000 0.00000 + 213 6PY 0.01055 -0.00829 0.00000 -0.00149 0.01529 + 214 6PZ -0.01211 -0.00097 0.00000 0.00395 -0.00046 + 215 7PX 0.00000 0.00000 0.01479 0.00000 0.00000 + 216 7PY -0.15595 0.07694 0.00000 -0.02433 -0.10256 + 217 7PZ 0.13134 -0.01552 0.00000 0.00241 -0.01433 + 218 8PX 0.00000 0.00000 -0.93150 0.00000 0.00000 + 219 8PY -1.71654 1.01400 0.00000 -0.12226 -0.77998 + 220 8PZ 0.06564 -1.82749 0.00000 0.15735 -0.90983 + 221 9PX 0.00000 0.00000 -2.16463 0.00000 0.00000 + 222 9PY -5.59006 -4.84159 0.00000 -0.75348 -2.94013 + 223 9PZ 3.30244 2.26212 0.00000 1.03842 -1.14744 + 224 10D 0 0.00267 -0.00168 0.00000 -0.00251 -0.00713 + 225 10D+1 0.00000 0.00000 -0.00209 0.00000 0.00000 + 226 10D-1 0.00640 -0.00021 0.00000 -0.00092 0.00753 + 227 10D+2 0.00531 0.00291 0.00000 0.00257 0.00043 + 228 10D-2 0.00000 0.00000 0.00796 0.00000 0.00000 + 229 11D 0 -0.06160 0.02132 0.00000 0.04969 0.11488 + 230 11D+1 0.00000 0.00000 0.04514 0.00000 0.00000 + 231 11D-1 0.04123 -0.04216 0.00000 0.01356 -0.08990 + 232 11D+2 0.00826 -0.06339 0.00000 -0.04037 0.09804 + 233 11D-2 0.00000 0.00000 -0.10504 0.00000 0.00000 + 234 12D 0 -0.96201 -0.09245 0.00000 1.33964 0.48058 + 235 12D+1 0.00000 0.00000 -0.10058 0.00000 0.00000 + 236 12D-1 -0.90595 -0.10117 0.00000 0.86335 -1.41230 + 237 12D+2 -0.46958 -0.89724 0.00000 -0.70056 0.88347 + 238 12D-2 0.00000 0.00000 -1.41452 0.00000 0.00000 + 239 13F 0 -0.00319 -0.00260 0.00000 0.00360 -0.00162 + 240 13F+1 0.00000 0.00000 -0.00246 0.00000 0.00000 + 241 13F-1 -0.00680 0.00544 0.00000 -0.00008 0.00414 + 242 13F+2 -0.00054 0.00116 0.00000 0.00510 -0.00437 + 243 13F-2 0.00000 0.00000 0.00778 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00127 0.00000 0.00000 + 245 13F-3 0.00215 -0.00008 0.00000 -0.00301 0.00406 + 246 14F 0 0.19004 0.04610 0.00000 -0.20087 0.10629 + 247 14F+1 0.00000 0.00000 0.03548 0.00000 0.00000 + 248 14F-1 -0.08293 -0.16510 0.00000 0.07782 0.16454 + 249 14F+2 0.04698 -0.04069 0.00000 -0.06803 0.08417 + 250 14F-2 0.00000 0.00000 0.02037 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.19295 0.00000 0.00000 + 252 14F-3 -0.11160 -0.03216 0.00000 -0.09429 0.11770 + 253 5 H 1S -0.00738 -0.02208 0.00000 0.00601 0.02030 + 254 2S 0.00710 -0.15873 0.00000 -0.07592 -0.06372 + 255 3S 9.10874 0.97946 0.00000 -3.19521 2.88425 + 256 4S 35.99920 15.99157 0.00000 -3.29583 7.66901 + 257 5S 2.06001 -0.63937 0.00000 -0.10236 -1.39745 + 258 6PX 0.00000 0.00000 0.00318 0.00000 0.00000 + 259 6PY 0.01055 -0.00829 0.00000 0.00149 0.01529 + 260 6PZ -0.01211 -0.00097 0.00000 -0.00395 -0.00046 + 261 7PX 0.00000 0.00000 0.01479 0.00000 0.00000 + 262 7PY -0.15595 0.07694 0.00000 0.02433 -0.10256 + 263 7PZ 0.13134 -0.01552 0.00000 -0.00241 -0.01433 + 264 8PX 0.00000 0.00000 -0.93150 0.00000 0.00000 + 265 8PY -1.71654 1.01400 0.00000 0.12226 -0.77998 + 266 8PZ 0.06564 -1.82749 0.00000 -0.15735 -0.90983 + 267 9PX 0.00000 0.00000 -2.16463 0.00000 0.00000 + 268 9PY -5.59006 -4.84159 0.00000 0.75348 -2.94013 + 269 9PZ 3.30244 2.26212 0.00000 -1.03842 -1.14744 + 270 10D 0 -0.00267 0.00168 0.00000 -0.00251 0.00713 + 271 10D+1 0.00000 0.00000 0.00209 0.00000 0.00000 + 272 10D-1 -0.00640 0.00021 0.00000 -0.00092 -0.00753 + 273 10D+2 -0.00531 -0.00291 0.00000 0.00257 -0.00043 + 274 10D-2 0.00000 0.00000 -0.00796 0.00000 0.00000 + 275 11D 0 0.06160 -0.02132 0.00000 0.04969 -0.11488 + 276 11D+1 0.00000 0.00000 -0.04514 0.00000 0.00000 + 277 11D-1 -0.04123 0.04216 0.00000 0.01356 0.08990 + 278 11D+2 -0.00826 0.06339 0.00000 -0.04037 -0.09804 + 279 11D-2 0.00000 0.00000 0.10504 0.00000 0.00000 + 280 12D 0 0.96201 0.09245 0.00000 1.33964 -0.48058 + 281 12D+1 0.00000 0.00000 0.10058 0.00000 0.00000 + 282 12D-1 0.90595 0.10117 0.00000 0.86335 1.41230 + 283 12D+2 0.46958 0.89724 0.00000 -0.70056 -0.88347 + 284 12D-2 0.00000 0.00000 1.41452 0.00000 0.00000 + 285 13F 0 -0.00319 -0.00260 0.00000 -0.00360 -0.00162 + 286 13F+1 0.00000 0.00000 -0.00246 0.00000 0.00000 + 287 13F-1 -0.00680 0.00544 0.00000 0.00008 0.00414 + 288 13F+2 -0.00054 0.00116 0.00000 -0.00510 -0.00437 + 289 13F-2 0.00000 0.00000 0.00778 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00127 0.00000 0.00000 + 291 13F-3 0.00215 -0.00008 0.00000 0.00301 0.00406 + 292 14F 0 0.19004 0.04610 0.00000 0.20087 0.10629 + 293 14F+1 0.00000 0.00000 0.03548 0.00000 0.00000 + 294 14F-1 -0.08293 -0.16510 0.00000 -0.07782 0.16454 + 295 14F+2 0.04698 -0.04069 0.00000 0.06803 0.08417 + 296 14F-2 0.00000 0.00000 0.02037 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.19295 0.00000 0.00000 + 298 14F-3 -0.11160 -0.03216 0.00000 0.09429 0.11770 + 299 6 H 1S 0.00738 -0.02208 0.00000 0.00601 -0.02030 + 300 2S -0.00710 -0.15873 0.00000 -0.07592 0.06372 + 301 3S -9.10874 0.97946 0.00000 -3.19521 -2.88425 + 302 4S -35.99920 15.99157 0.00000 -3.29583 -7.66901 + 303 5S -2.06001 -0.63937 0.00000 -0.10236 1.39745 + 304 6PX 0.00000 0.00000 0.00318 0.00000 0.00000 + 305 6PY 0.01055 0.00829 0.00000 -0.00149 0.01529 + 306 6PZ 0.01211 -0.00097 0.00000 -0.00395 0.00046 + 307 7PX 0.00000 0.00000 0.01479 0.00000 0.00000 + 308 7PY -0.15595 -0.07694 0.00000 -0.02433 -0.10256 + 309 7PZ -0.13134 -0.01552 0.00000 -0.00241 0.01433 + 310 8PX 0.00000 0.00000 -0.93150 0.00000 0.00000 + 311 8PY -1.71654 -1.01400 0.00000 -0.12226 -0.77998 + 312 8PZ -0.06564 -1.82749 0.00000 -0.15735 0.90983 + 313 9PX 0.00000 0.00000 -2.16463 0.00000 0.00000 + 314 9PY -5.59006 4.84159 0.00000 -0.75348 -2.94013 + 315 9PZ -3.30244 2.26212 0.00000 -1.03842 1.14744 + 316 10D 0 0.00267 0.00168 0.00000 -0.00251 -0.00713 + 317 10D+1 0.00000 0.00000 0.00209 0.00000 0.00000 + 318 10D-1 -0.00640 -0.00021 0.00000 0.00092 -0.00753 + 319 10D+2 0.00531 -0.00291 0.00000 0.00257 0.00043 + 320 10D-2 0.00000 0.00000 0.00796 0.00000 0.00000 + 321 11D 0 -0.06160 -0.02132 0.00000 0.04969 0.11488 + 322 11D+1 0.00000 0.00000 -0.04514 0.00000 0.00000 + 323 11D-1 -0.04123 -0.04216 0.00000 -0.01356 0.08990 + 324 11D+2 0.00826 0.06339 0.00000 -0.04037 0.09804 + 325 11D-2 0.00000 0.00000 -0.10504 0.00000 0.00000 + 326 12D 0 -0.96201 0.09245 0.00000 1.33964 0.48058 + 327 12D+1 0.00000 0.00000 0.10058 0.00000 0.00000 + 328 12D-1 0.90595 -0.10117 0.00000 -0.86335 1.41230 + 329 12D+2 -0.46958 0.89724 0.00000 -0.70056 0.88347 + 330 12D-2 0.00000 0.00000 -1.41452 0.00000 0.00000 + 331 13F 0 0.00319 -0.00260 0.00000 -0.00360 0.00162 + 332 13F+1 0.00000 0.00000 -0.00246 0.00000 0.00000 + 333 13F-1 -0.00680 -0.00544 0.00000 -0.00008 0.00414 + 334 13F+2 0.00054 0.00116 0.00000 -0.00510 0.00437 + 335 13F-2 0.00000 0.00000 -0.00778 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00127 0.00000 0.00000 + 337 13F-3 0.00215 0.00008 0.00000 -0.00301 0.00406 + 338 14F 0 -0.19004 0.04610 0.00000 0.20087 -0.10629 + 339 14F+1 0.00000 0.00000 0.03548 0.00000 0.00000 + 340 14F-1 -0.08293 0.16510 0.00000 0.07782 0.16454 + 341 14F+2 -0.04698 -0.04069 0.00000 0.06803 -0.08417 + 342 14F-2 0.00000 0.00000 -0.02037 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.19295 0.00000 0.00000 + 344 14F-3 -0.11160 0.03216 0.00000 -0.09429 0.11770 + 61 62 63 64 65 + (B3G)--V (AG)--V (B2G)--V (B3U)--V (B1U)--V + Eigenvalues -- 0.70539 0.71239 0.71645 0.72202 0.72260 + 1 1 C 1S 0.00000 0.03392 0.00000 0.00000 0.02576 + 2 2S 0.00000 -0.08364 0.00000 0.00000 -0.05580 + 3 3S 0.00000 -0.48935 0.00000 0.00000 -0.68781 + 4 4S 0.00000 -6.88121 0.00000 0.00000 4.72762 + 5 5S 0.00000 36.51727 0.00000 0.00000 34.79614 + 6 6S 0.00000 8.90231 0.00000 0.00000 25.15350 + 7 7PX 0.00000 0.00000 -0.04474 -0.03528 0.00000 + 8 7PY -0.02684 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -0.04092 0.00000 0.00000 -0.06181 + 10 8PX 0.00000 0.00000 -0.14326 -0.02826 0.00000 + 11 8PY -0.21266 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 -0.14442 0.00000 0.00000 -0.23023 + 13 9PX 0.00000 0.00000 1.69950 -0.18603 0.00000 + 14 9PY 0.47718 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 4.19772 0.00000 0.00000 2.99982 + 16 10PX 0.00000 0.00000 5.85071 2.47074 0.00000 + 17 10PY 31.00282 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 6.72560 0.00000 0.00000 24.94730 + 19 11PX 0.00000 0.00000 2.04266 0.10584 0.00000 + 20 11PY 2.45602 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.78693 0.00000 0.00000 -2.00495 + 22 12D 0 0.00000 0.00114 0.00000 0.00000 0.00152 + 23 12D+1 0.00000 0.00000 -0.00104 -0.00580 0.00000 + 24 12D-1 0.00381 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00335 0.00000 0.00000 0.01600 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.09180 0.00000 0.00000 -0.05947 + 28 13D+1 0.00000 0.00000 0.02066 -0.04889 0.00000 + 29 13D-1 -0.20140 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 -0.06640 0.00000 0.00000 -0.27201 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 2.76285 0.00000 0.00000 -1.65468 + 33 14D+1 0.00000 0.00000 -0.20642 0.85354 0.00000 + 34 14D-1 -6.58329 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 -3.03213 0.00000 0.00000 -3.68554 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.48006 0.00000 0.00000 -3.64168 + 38 15D+1 0.00000 0.00000 -1.35683 1.97692 0.00000 + 39 15D-1 0.73560 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 -2.22917 0.00000 0.00000 -6.22356 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.01027 0.00000 0.00000 -0.00142 + 43 16F+1 0.00000 0.00000 0.00517 -0.01291 0.00000 + 44 16F-1 -0.00078 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 -0.00239 0.00000 0.00000 -0.01203 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00520 0.00116 0.00000 + 48 16F-3 0.00235 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.27807 0.00000 0.00000 -0.31793 + 50 17F+1 0.00000 0.00000 0.01498 0.08307 0.00000 + 51 17F-1 -0.28862 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 -0.33752 0.00000 0.00000 -0.49229 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.27106 0.00129 0.00000 + 55 17F-3 -0.16347 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -2.13260 0.00000 0.00000 -2.74025 + 57 18F+1 0.00000 0.00000 -0.77693 0.52179 0.00000 + 58 18F-1 0.97181 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 -1.45664 0.00000 0.00000 -3.16636 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -1.38335 0.40417 0.00000 + 62 18F-3 0.04358 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.01096 0.00000 0.00000 -0.02778 + 64 19G+1 0.00000 0.00000 0.01404 -0.00936 0.00000 + 65 19G-1 -0.02287 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 -0.01284 0.00000 0.00000 -0.01636 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.02455 0.01761 0.00000 + 69 19G-3 -0.01047 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00916 0.00000 0.00000 0.00574 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.03618 0.00000 0.00000 0.19919 + 73 20G+1 0.00000 0.00000 -0.14309 0.08417 0.00000 + 74 20G-1 -0.29409 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 -0.15387 0.00000 0.00000 0.21682 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.04108 -0.07169 0.00000 + 78 20G-3 -0.04184 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.01483 0.00000 0.00000 0.13901 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.03392 0.00000 0.00000 -0.02576 + 82 2S 0.00000 -0.08364 0.00000 0.00000 0.05580 + 83 3S 0.00000 -0.48935 0.00000 0.00000 0.68781 + 84 4S 0.00000 -6.88121 0.00000 0.00000 -4.72762 + 85 5S 0.00000 36.51727 0.00000 0.00000 -34.79614 + 86 6S 0.00000 8.90231 0.00000 0.00000 -25.15350 + 87 7PX 0.00000 0.00000 0.04474 -0.03528 0.00000 + 88 7PY 0.02684 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.04092 0.00000 0.00000 -0.06181 + 90 8PX 0.00000 0.00000 0.14326 -0.02826 0.00000 + 91 8PY 0.21266 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.14442 0.00000 0.00000 -0.23023 + 93 9PX 0.00000 0.00000 -1.69950 -0.18603 0.00000 + 94 9PY -0.47718 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 -4.19772 0.00000 0.00000 2.99982 + 96 10PX 0.00000 0.00000 -5.85071 2.47074 0.00000 + 97 10PY -31.00282 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 -6.72560 0.00000 0.00000 24.94730 + 99 11PX 0.00000 0.00000 -2.04266 0.10584 0.00000 + 100 11PY -2.45602 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 -0.78693 0.00000 0.00000 -2.00495 + 102 12D 0 0.00000 0.00114 0.00000 0.00000 -0.00152 + 103 12D+1 0.00000 0.00000 -0.00104 0.00580 0.00000 + 104 12D-1 0.00381 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00335 0.00000 0.00000 -0.01600 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.09180 0.00000 0.00000 0.05947 + 108 13D+1 0.00000 0.00000 0.02066 0.04889 0.00000 + 109 13D-1 -0.20140 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 -0.06640 0.00000 0.00000 0.27201 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 2.76285 0.00000 0.00000 1.65468 + 113 14D+1 0.00000 0.00000 -0.20642 -0.85354 0.00000 + 114 14D-1 -6.58329 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 -3.03213 0.00000 0.00000 3.68554 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.48006 0.00000 0.00000 3.64168 + 118 15D+1 0.00000 0.00000 -1.35683 -1.97692 0.00000 + 119 15D-1 0.73560 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 -2.22917 0.00000 0.00000 6.22356 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.01027 0.00000 0.00000 -0.00142 + 123 16F+1 0.00000 0.00000 -0.00517 -0.01291 0.00000 + 124 16F-1 0.00078 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00239 0.00000 0.00000 -0.01203 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00520 0.00116 0.00000 + 128 16F-3 -0.00235 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.27807 0.00000 0.00000 -0.31793 + 130 17F+1 0.00000 0.00000 -0.01498 0.08307 0.00000 + 131 17F-1 0.28862 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.33752 0.00000 0.00000 -0.49229 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.27106 0.00129 0.00000 + 135 17F-3 0.16347 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 2.13260 0.00000 0.00000 -2.74025 + 137 18F+1 0.00000 0.00000 0.77693 0.52179 0.00000 + 138 18F-1 -0.97181 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 1.45664 0.00000 0.00000 -3.16636 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 1.38335 0.40417 0.00000 + 142 18F-3 -0.04358 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.01096 0.00000 0.00000 0.02778 + 144 19G+1 0.00000 0.00000 0.01404 0.00936 0.00000 + 145 19G-1 -0.02287 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 -0.01284 0.00000 0.00000 0.01636 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 -0.02455 -0.01761 0.00000 + 149 19G-3 -0.01047 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00916 0.00000 0.00000 -0.00574 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.03618 0.00000 0.00000 -0.19919 + 153 20G+1 0.00000 0.00000 -0.14309 -0.08417 0.00000 + 154 20G-1 -0.29409 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 -0.15387 0.00000 0.00000 -0.21682 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -0.04108 0.07169 0.00000 + 158 20G-3 -0.04184 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.01483 0.00000 0.00000 -0.13901 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00070 0.02843 0.00000 0.00000 0.01329 + 162 2S -0.21220 -0.16330 0.00000 0.00000 -0.04627 + 163 3S 4.31837 -8.60117 0.00000 0.00000 -12.99867 + 164 4S -27.55640 -15.80232 0.00000 0.00000 -31.69190 + 165 5S -1.98757 -0.90818 0.00000 0.00000 -0.58604 + 166 6PX 0.00000 0.00000 0.00093 -0.00403 0.00000 + 167 6PY 0.00576 -0.00618 0.00000 0.00000 -0.01713 + 168 6PZ -0.00899 0.00128 0.00000 0.00000 -0.02062 + 169 7PX 0.00000 0.00000 -0.00410 0.00231 0.00000 + 170 7PY 0.01711 0.19527 0.00000 0.00000 0.25184 + 171 7PZ 0.11203 0.06592 0.00000 0.00000 0.23936 + 172 8PX 0.00000 0.00000 -1.27506 -0.27099 0.00000 + 173 8PY -2.51113 1.83615 0.00000 0.00000 1.69128 + 174 8PZ 0.32646 0.28880 0.00000 0.00000 2.07553 + 175 9PX 0.00000 0.00000 -1.58927 -1.03041 0.00000 + 176 9PY 1.91644 1.31982 0.00000 0.00000 2.56847 + 177 9PZ 5.87827 0.56817 0.00000 0.00000 4.42560 + 178 10D 0 0.00722 -0.00059 0.00000 0.00000 0.00109 + 179 10D+1 0.00000 0.00000 -0.00463 -0.00398 0.00000 + 180 10D-1 -0.00026 -0.00723 0.00000 0.00000 -0.00169 + 181 10D+2 0.00907 -0.00099 0.00000 0.00000 0.00414 + 182 10D-2 0.00000 0.00000 -0.00642 0.00093 0.00000 + 183 11D 0 -0.16966 0.06590 0.00000 0.00000 -0.03038 + 184 11D+1 0.00000 0.00000 0.10803 0.00872 0.00000 + 185 11D-1 -0.05716 -0.00397 0.00000 0.00000 -0.16318 + 186 11D+2 -0.17908 0.07991 0.00000 0.00000 0.09339 + 187 11D-2 0.00000 0.00000 0.12044 0.00711 0.00000 + 188 12D 0 -1.49188 0.55342 0.00000 0.00000 -0.28236 + 189 12D+1 0.00000 0.00000 1.70845 -0.99696 0.00000 + 190 12D-1 -0.11952 0.63283 0.00000 0.00000 -0.49433 + 191 12D+2 -1.21917 -0.38262 0.00000 0.00000 -0.61574 + 192 12D-2 0.00000 0.00000 0.06420 0.75390 0.00000 + 193 13F 0 -0.00093 -0.00598 0.00000 0.00000 -0.00452 + 194 13F+1 0.00000 0.00000 0.00274 -0.00481 0.00000 + 195 13F-1 0.01015 -0.00133 0.00000 0.00000 -0.00012 + 196 13F+2 0.00539 -0.00259 0.00000 0.00000 -0.00539 + 197 13F-2 0.00000 0.00000 -0.00709 0.00059 0.00000 + 198 13F+3 0.00000 0.00000 0.00999 -0.00233 0.00000 + 199 13F-3 0.01042 -0.00026 0.00000 0.00000 -0.00489 + 200 14F 0 0.03600 0.06564 0.00000 0.00000 -0.02016 + 201 14F+1 0.00000 0.00000 -0.14061 0.12307 0.00000 + 202 14F-1 0.15168 -0.05312 0.00000 0.00000 0.01538 + 203 14F+2 -0.00094 0.08801 0.00000 0.00000 0.00438 + 204 14F-2 0.00000 0.00000 -0.19694 0.09164 0.00000 + 205 14F+3 0.00000 0.00000 -0.05412 0.07420 0.00000 + 206 14F-3 0.08793 0.05279 0.00000 0.00000 -0.00637 + 207 4 H 1S -0.00070 0.02843 0.00000 0.00000 0.01329 + 208 2S 0.21220 -0.16330 0.00000 0.00000 -0.04627 + 209 3S -4.31837 -8.60117 0.00000 0.00000 -12.99867 + 210 4S 27.55640 -15.80232 0.00000 0.00000 -31.69190 + 211 5S 1.98757 -0.90818 0.00000 0.00000 -0.58604 + 212 6PX 0.00000 0.00000 0.00093 -0.00403 0.00000 + 213 6PY 0.00576 0.00618 0.00000 0.00000 0.01713 + 214 6PZ 0.00899 0.00128 0.00000 0.00000 -0.02062 + 215 7PX 0.00000 0.00000 -0.00410 0.00231 0.00000 + 216 7PY 0.01711 -0.19527 0.00000 0.00000 -0.25184 + 217 7PZ -0.11203 0.06592 0.00000 0.00000 0.23936 + 218 8PX 0.00000 0.00000 -1.27506 -0.27099 0.00000 + 219 8PY -2.51113 -1.83615 0.00000 0.00000 -1.69128 + 220 8PZ -0.32646 0.28880 0.00000 0.00000 2.07553 + 221 9PX 0.00000 0.00000 -1.58927 -1.03041 0.00000 + 222 9PY 1.91644 -1.31982 0.00000 0.00000 -2.56847 + 223 9PZ -5.87827 0.56817 0.00000 0.00000 4.42560 + 224 10D 0 -0.00722 -0.00059 0.00000 0.00000 0.00109 + 225 10D+1 0.00000 0.00000 -0.00463 -0.00398 0.00000 + 226 10D-1 -0.00026 0.00723 0.00000 0.00000 0.00169 + 227 10D+2 -0.00907 -0.00099 0.00000 0.00000 0.00414 + 228 10D-2 0.00000 0.00000 0.00642 -0.00093 0.00000 + 229 11D 0 0.16966 0.06590 0.00000 0.00000 -0.03038 + 230 11D+1 0.00000 0.00000 0.10803 0.00872 0.00000 + 231 11D-1 -0.05716 0.00397 0.00000 0.00000 0.16318 + 232 11D+2 0.17908 0.07991 0.00000 0.00000 0.09339 + 233 11D-2 0.00000 0.00000 -0.12044 -0.00711 0.00000 + 234 12D 0 1.49188 0.55342 0.00000 0.00000 -0.28236 + 235 12D+1 0.00000 0.00000 1.70845 -0.99696 0.00000 + 236 12D-1 -0.11952 -0.63283 0.00000 0.00000 0.49433 + 237 12D+2 1.21917 -0.38262 0.00000 0.00000 -0.61574 + 238 12D-2 0.00000 0.00000 -0.06420 -0.75390 0.00000 + 239 13F 0 0.00093 -0.00598 0.00000 0.00000 -0.00452 + 240 13F+1 0.00000 0.00000 0.00274 -0.00481 0.00000 + 241 13F-1 0.01015 0.00133 0.00000 0.00000 0.00012 + 242 13F+2 -0.00539 -0.00259 0.00000 0.00000 -0.00539 + 243 13F-2 0.00000 0.00000 0.00709 -0.00059 0.00000 + 244 13F+3 0.00000 0.00000 0.00999 -0.00233 0.00000 + 245 13F-3 0.01042 0.00026 0.00000 0.00000 0.00489 + 246 14F 0 -0.03600 0.06564 0.00000 0.00000 -0.02016 + 247 14F+1 0.00000 0.00000 -0.14061 0.12307 0.00000 + 248 14F-1 0.15168 0.05312 0.00000 0.00000 -0.01538 + 249 14F+2 0.00094 0.08801 0.00000 0.00000 0.00438 + 250 14F-2 0.00000 0.00000 0.19694 -0.09164 0.00000 + 251 14F+3 0.00000 0.00000 -0.05412 0.07420 0.00000 + 252 14F-3 0.08793 -0.05279 0.00000 0.00000 0.00637 + 253 5 H 1S -0.00070 0.02843 0.00000 0.00000 -0.01329 + 254 2S 0.21220 -0.16330 0.00000 0.00000 0.04627 + 255 3S -4.31837 -8.60117 0.00000 0.00000 12.99867 + 256 4S 27.55640 -15.80232 0.00000 0.00000 31.69190 + 257 5S 1.98757 -0.90818 0.00000 0.00000 0.58604 + 258 6PX 0.00000 0.00000 -0.00093 -0.00403 0.00000 + 259 6PY -0.00576 -0.00618 0.00000 0.00000 0.01713 + 260 6PZ -0.00899 -0.00128 0.00000 0.00000 -0.02062 + 261 7PX 0.00000 0.00000 0.00410 0.00231 0.00000 + 262 7PY -0.01711 0.19527 0.00000 0.00000 -0.25184 + 263 7PZ 0.11203 -0.06592 0.00000 0.00000 0.23936 + 264 8PX 0.00000 0.00000 1.27506 -0.27099 0.00000 + 265 8PY 2.51113 1.83615 0.00000 0.00000 -1.69128 + 266 8PZ 0.32646 -0.28880 0.00000 0.00000 2.07553 + 267 9PX 0.00000 0.00000 1.58927 -1.03041 0.00000 + 268 9PY -1.91644 1.31982 0.00000 0.00000 -2.56847 + 269 9PZ 5.87827 -0.56817 0.00000 0.00000 4.42560 + 270 10D 0 -0.00722 -0.00059 0.00000 0.00000 -0.00109 + 271 10D+1 0.00000 0.00000 -0.00463 0.00398 0.00000 + 272 10D-1 -0.00026 0.00723 0.00000 0.00000 -0.00169 + 273 10D+2 -0.00907 -0.00099 0.00000 0.00000 -0.00414 + 274 10D-2 0.00000 0.00000 0.00642 0.00093 0.00000 + 275 11D 0 0.16966 0.06590 0.00000 0.00000 0.03038 + 276 11D+1 0.00000 0.00000 0.10803 -0.00872 0.00000 + 277 11D-1 -0.05716 0.00397 0.00000 0.00000 -0.16318 + 278 11D+2 0.17908 0.07991 0.00000 0.00000 -0.09339 + 279 11D-2 0.00000 0.00000 -0.12044 0.00711 0.00000 + 280 12D 0 1.49188 0.55342 0.00000 0.00000 0.28236 + 281 12D+1 0.00000 0.00000 1.70845 0.99696 0.00000 + 282 12D-1 -0.11952 -0.63283 0.00000 0.00000 -0.49433 + 283 12D+2 1.21917 -0.38262 0.00000 0.00000 0.61574 + 284 12D-2 0.00000 0.00000 -0.06420 0.75390 0.00000 + 285 13F 0 -0.00093 0.00598 0.00000 0.00000 -0.00452 + 286 13F+1 0.00000 0.00000 -0.00274 -0.00481 0.00000 + 287 13F-1 -0.01015 -0.00133 0.00000 0.00000 0.00012 + 288 13F+2 0.00539 0.00259 0.00000 0.00000 -0.00539 + 289 13F-2 0.00000 0.00000 -0.00709 -0.00059 0.00000 + 290 13F+3 0.00000 0.00000 -0.00999 -0.00233 0.00000 + 291 13F-3 -0.01042 -0.00026 0.00000 0.00000 0.00489 + 292 14F 0 0.03600 -0.06564 0.00000 0.00000 -0.02016 + 293 14F+1 0.00000 0.00000 0.14061 0.12307 0.00000 + 294 14F-1 -0.15168 -0.05312 0.00000 0.00000 -0.01538 + 295 14F+2 -0.00094 -0.08801 0.00000 0.00000 0.00438 + 296 14F-2 0.00000 0.00000 -0.19694 -0.09164 0.00000 + 297 14F+3 0.00000 0.00000 0.05412 0.07420 0.00000 + 298 14F-3 -0.08793 0.05279 0.00000 0.00000 0.00637 + 299 6 H 1S 0.00070 0.02843 0.00000 0.00000 -0.01329 + 300 2S -0.21220 -0.16330 0.00000 0.00000 0.04627 + 301 3S 4.31837 -8.60117 0.00000 0.00000 12.99867 + 302 4S -27.55640 -15.80232 0.00000 0.00000 31.69190 + 303 5S -1.98757 -0.90818 0.00000 0.00000 0.58604 + 304 6PX 0.00000 0.00000 -0.00093 -0.00403 0.00000 + 305 6PY -0.00576 0.00618 0.00000 0.00000 -0.01713 + 306 6PZ 0.00899 -0.00128 0.00000 0.00000 -0.02062 + 307 7PX 0.00000 0.00000 0.00410 0.00231 0.00000 + 308 7PY -0.01711 -0.19527 0.00000 0.00000 0.25184 + 309 7PZ -0.11203 -0.06592 0.00000 0.00000 0.23936 + 310 8PX 0.00000 0.00000 1.27506 -0.27099 0.00000 + 311 8PY 2.51113 -1.83615 0.00000 0.00000 1.69128 + 312 8PZ -0.32646 -0.28880 0.00000 0.00000 2.07553 + 313 9PX 0.00000 0.00000 1.58927 -1.03041 0.00000 + 314 9PY -1.91644 -1.31982 0.00000 0.00000 2.56847 + 315 9PZ -5.87827 -0.56817 0.00000 0.00000 4.42560 + 316 10D 0 0.00722 -0.00059 0.00000 0.00000 -0.00109 + 317 10D+1 0.00000 0.00000 -0.00463 0.00398 0.00000 + 318 10D-1 -0.00026 -0.00723 0.00000 0.00000 0.00169 + 319 10D+2 0.00907 -0.00099 0.00000 0.00000 -0.00414 + 320 10D-2 0.00000 0.00000 -0.00642 -0.00093 0.00000 + 321 11D 0 -0.16966 0.06590 0.00000 0.00000 0.03038 + 322 11D+1 0.00000 0.00000 0.10803 -0.00872 0.00000 + 323 11D-1 -0.05716 -0.00397 0.00000 0.00000 0.16318 + 324 11D+2 -0.17908 0.07991 0.00000 0.00000 -0.09339 + 325 11D-2 0.00000 0.00000 0.12044 -0.00711 0.00000 + 326 12D 0 -1.49188 0.55342 0.00000 0.00000 0.28236 + 327 12D+1 0.00000 0.00000 1.70845 0.99696 0.00000 + 328 12D-1 -0.11952 0.63283 0.00000 0.00000 0.49433 + 329 12D+2 -1.21917 -0.38262 0.00000 0.00000 0.61574 + 330 12D-2 0.00000 0.00000 0.06420 -0.75390 0.00000 + 331 13F 0 0.00093 0.00598 0.00000 0.00000 -0.00452 + 332 13F+1 0.00000 0.00000 -0.00274 -0.00481 0.00000 + 333 13F-1 -0.01015 0.00133 0.00000 0.00000 -0.00012 + 334 13F+2 -0.00539 0.00259 0.00000 0.00000 -0.00539 + 335 13F-2 0.00000 0.00000 0.00709 0.00059 0.00000 + 336 13F+3 0.00000 0.00000 -0.00999 -0.00233 0.00000 + 337 13F-3 -0.01042 0.00026 0.00000 0.00000 -0.00489 + 338 14F 0 -0.03600 -0.06564 0.00000 0.00000 -0.02016 + 339 14F+1 0.00000 0.00000 0.14061 0.12307 0.00000 + 340 14F-1 -0.15168 0.05312 0.00000 0.00000 0.01538 + 341 14F+2 0.00094 -0.08801 0.00000 0.00000 0.00438 + 342 14F-2 0.00000 0.00000 0.19694 0.09164 0.00000 + 343 14F+3 0.00000 0.00000 0.05412 0.07420 0.00000 + 344 14F-3 -0.08793 -0.05279 0.00000 0.00000 -0.00637 + 66 67 68 69 70 + (B3G)--V (AG)--V (B1G)--V (B2U)--V (B2G)--V + Eigenvalues -- 0.72811 0.73888 0.76654 0.76922 0.79399 + 1 1 C 1S 0.00000 0.02790 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.04063 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.58443 0.00000 0.00000 0.00000 + 4 4S 0.00000 9.92538 0.00000 0.00000 0.00000 + 5 5S 0.00000 22.07462 0.00000 0.00000 0.00000 + 6 6S 0.00000 1.05134 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00996 + 8 7PY 0.05217 0.00000 0.00000 0.05483 0.00000 + 9 7PZ 0.00000 -0.02851 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.03491 + 11 8PY 0.41201 0.00000 0.00000 -0.13889 0.00000 + 12 8PZ 0.00000 -0.09231 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.56626 + 14 9PY -3.54183 0.00000 0.00000 -5.83525 0.00000 + 15 9PZ 0.00000 2.82760 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 -3.99053 + 17 10PY -85.92474 0.00000 0.00000 -2.96927 0.00000 + 18 10PZ 0.00000 5.45798 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.46151 + 20 11PY 3.35528 0.00000 0.00000 0.43176 0.00000 + 21 11PZ 0.00000 0.32856 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00443 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01305 + 24 12D-1 -0.00532 0.00000 0.00000 0.00483 0.00000 + 25 12D+2 0.00000 0.00564 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.01055 0.00000 0.00000 + 27 13D 0 0.00000 -0.00600 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.11311 + 29 13D-1 0.16679 0.00000 0.00000 -0.41324 0.00000 + 30 13D+2 0.00000 -0.34168 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 -0.09320 0.00000 0.00000 + 32 14D 0 0.00000 -1.38485 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 5.79065 + 34 14D-1 -1.16465 0.00000 0.00000 -2.12577 0.00000 + 35 14D+2 0.00000 -1.99138 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 -1.62806 0.00000 0.00000 + 37 15D 0 0.00000 -1.76907 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 5.51019 + 39 15D-1 -12.14080 0.00000 0.00000 -2.11608 0.00000 + 40 15D+2 0.00000 0.10460 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 -2.34307 0.00000 0.00000 + 42 16F 0 0.00000 -0.02786 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00433 + 44 16F-1 0.00578 0.00000 0.00000 -0.00707 0.00000 + 45 16F+2 0.00000 -0.01928 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 -0.00292 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00173 + 48 16F-3 0.00320 0.00000 0.00000 0.01231 0.00000 + 49 17F 0 0.00000 0.06868 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.09405 + 51 17F-1 -0.91132 0.00000 0.00000 -0.07522 0.00000 + 52 17F+2 0.00000 -0.16065 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.01645 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.17301 + 55 17F-3 0.00511 0.00000 0.00000 0.05413 0.00000 + 56 18F 0 0.00000 -0.04631 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.84572 + 58 18F-1 -2.23269 0.00000 0.00000 0.60943 0.00000 + 59 18F+2 0.00000 -0.41937 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.12652 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.32855 + 62 18F-3 1.74435 0.00000 0.00000 -0.10586 0.00000 + 63 19G 0 0.00000 -0.01058 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00665 + 65 19G-1 0.02014 0.00000 0.00000 0.01352 0.00000 + 66 19G+2 0.00000 -0.00711 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 -0.02399 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00180 + 69 19G-3 0.00840 0.00000 0.00000 0.00731 0.00000 + 70 19G+4 0.00000 0.00517 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 -0.02285 0.00000 0.00000 + 72 20G 0 0.00000 -0.03592 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.08547 + 74 20G-1 0.29704 0.00000 0.00000 -0.08447 0.00000 + 75 20G+2 0.00000 -0.00715 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.19923 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.29543 + 78 20G-3 0.25123 0.00000 0.00000 -0.02343 0.00000 + 79 20G+4 0.00000 0.01115 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.19855 0.00000 0.00000 + 81 2 C 1S 0.00000 0.02790 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.04063 0.00000 0.00000 0.00000 + 83 3S 0.00000 -0.58443 0.00000 0.00000 0.00000 + 84 4S 0.00000 9.92538 0.00000 0.00000 0.00000 + 85 5S 0.00000 22.07462 0.00000 0.00000 0.00000 + 86 6S 0.00000 1.05134 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 -0.00996 + 88 7PY -0.05217 0.00000 0.00000 0.05483 0.00000 + 89 7PZ 0.00000 0.02851 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 -0.03491 + 91 8PY -0.41201 0.00000 0.00000 -0.13889 0.00000 + 92 8PZ 0.00000 0.09231 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 -0.56626 + 94 9PY 3.54183 0.00000 0.00000 -5.83525 0.00000 + 95 9PZ 0.00000 -2.82760 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 3.99053 + 97 10PY 85.92474 0.00000 0.00000 -2.96927 0.00000 + 98 10PZ 0.00000 -5.45798 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.46151 + 100 11PY -3.35528 0.00000 0.00000 0.43176 0.00000 + 101 11PZ 0.00000 -0.32856 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00443 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01305 + 104 12D-1 -0.00532 0.00000 0.00000 -0.00483 0.00000 + 105 12D+2 0.00000 0.00564 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.01055 0.00000 0.00000 + 107 13D 0 0.00000 -0.00600 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.11311 + 109 13D-1 0.16679 0.00000 0.00000 0.41324 0.00000 + 110 13D+2 0.00000 -0.34168 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 -0.09320 0.00000 0.00000 + 112 14D 0 0.00000 -1.38485 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 5.79065 + 114 14D-1 -1.16465 0.00000 0.00000 2.12577 0.00000 + 115 14D+2 0.00000 -1.99138 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 -1.62806 0.00000 0.00000 + 117 15D 0 0.00000 -1.76907 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 5.51019 + 119 15D-1 -12.14080 0.00000 0.00000 2.11608 0.00000 + 120 15D+2 0.00000 0.10460 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 -2.34307 0.00000 0.00000 + 122 16F 0 0.00000 0.02786 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00433 + 124 16F-1 -0.00578 0.00000 0.00000 -0.00707 0.00000 + 125 16F+2 0.00000 0.01928 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00292 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00173 + 128 16F-3 -0.00320 0.00000 0.00000 0.01231 0.00000 + 129 17F 0 0.00000 -0.06868 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.09405 + 131 17F-1 0.91132 0.00000 0.00000 -0.07522 0.00000 + 132 17F+2 0.00000 0.16065 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 -0.01645 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.17301 + 135 17F-3 -0.00511 0.00000 0.00000 0.05413 0.00000 + 136 18F 0 0.00000 0.04631 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.84572 + 138 18F-1 2.23269 0.00000 0.00000 0.60943 0.00000 + 139 18F+2 0.00000 0.41937 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 -0.12652 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.32855 + 142 18F-3 -1.74435 0.00000 0.00000 -0.10586 0.00000 + 143 19G 0 0.00000 -0.01058 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00665 + 145 19G-1 0.02014 0.00000 0.00000 -0.01352 0.00000 + 146 19G+2 0.00000 -0.00711 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 -0.02399 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00180 + 149 19G-3 0.00840 0.00000 0.00000 -0.00731 0.00000 + 150 19G+4 0.00000 0.00517 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 -0.02285 0.00000 0.00000 + 152 20G 0 0.00000 -0.03592 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.08547 + 154 20G-1 0.29704 0.00000 0.00000 0.08447 0.00000 + 155 20G+2 0.00000 -0.00715 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.19923 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 -0.29543 + 158 20G-3 0.25123 0.00000 0.00000 0.02343 0.00000 + 159 20G+4 0.00000 0.01115 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.19855 0.00000 0.00000 + 161 3 H 1S -0.01359 0.01109 0.00000 -0.01037 0.00000 + 162 2S 0.33694 0.11930 0.00000 -0.20833 0.00000 + 163 3S 7.90037 -6.28410 0.00000 5.79946 0.00000 + 164 4S 102.73691 -8.65836 0.00000 8.29123 0.00000 + 165 5S -0.36320 -0.34793 0.00000 0.04225 0.00000 + 166 6PX 0.00000 0.00000 0.00168 0.00000 0.00445 + 167 6PY 0.01185 -0.01294 0.00000 0.01162 0.00000 + 168 6PZ 0.00270 -0.00968 0.00000 0.00411 0.00000 + 169 7PX 0.00000 0.00000 -0.02215 0.00000 -0.03728 + 170 7PY -0.20743 0.13426 0.00000 -0.08445 0.00000 + 171 7PZ -0.11156 0.06374 0.00000 -0.04012 0.00000 + 172 8PX 0.00000 0.00000 0.75250 0.00000 -1.85826 + 173 8PY -0.98329 2.52878 0.00000 -2.94896 0.00000 + 174 8PZ 0.65141 1.79590 0.00000 -1.69975 0.00000 + 175 9PX 0.00000 0.00000 3.05322 0.00000 -4.21900 + 176 9PY -16.74719 2.79504 0.00000 -3.49586 0.00000 + 177 9PZ -9.27890 2.54075 0.00000 -0.12925 0.00000 + 178 10D 0 0.00673 -0.00007 0.00000 0.00236 0.00000 + 179 10D+1 0.00000 0.00000 0.00579 0.00000 -0.00262 + 180 10D-1 0.00725 0.00626 0.00000 -0.00843 0.00000 + 181 10D+2 -0.00049 -0.00561 0.00000 0.00523 0.00000 + 182 10D-2 0.00000 0.00000 0.00281 0.00000 -0.01200 + 183 11D 0 -0.14409 0.02233 0.00000 -0.04490 0.00000 + 184 11D+1 0.00000 0.00000 -0.09606 0.00000 0.06258 + 185 11D-1 -0.07089 -0.19732 0.00000 0.20747 0.00000 + 186 11D+2 -0.05337 0.17640 0.00000 -0.18047 0.00000 + 187 11D-2 0.00000 0.00000 -0.01220 0.00000 0.18032 + 188 12D 0 -0.69149 -0.11185 0.00000 -0.56332 0.00000 + 189 12D+1 0.00000 0.00000 -1.50037 0.00000 0.32243 + 190 12D-1 -1.51731 -1.31822 0.00000 1.33486 0.00000 + 191 12D+2 -0.15089 0.75063 0.00000 -1.15103 0.00000 + 192 12D-2 0.00000 0.00000 -0.06087 0.00000 1.92494 + 193 13F 0 0.00384 -0.00368 0.00000 0.00752 0.00000 + 194 13F+1 0.00000 0.00000 -0.00006 0.00000 -0.00329 + 195 13F-1 0.00983 0.00168 0.00000 -0.00311 0.00000 + 196 13F+2 -0.00613 -0.01164 0.00000 0.01455 0.00000 + 197 13F-2 0.00000 0.00000 -0.00038 0.00000 -0.00467 + 198 13F+3 0.00000 0.00000 -0.00236 0.00000 0.00113 + 199 13F-3 -0.00407 -0.00921 0.00000 0.01140 0.00000 + 200 14F 0 -0.00360 -0.04780 0.00000 0.09699 0.00000 + 201 14F+1 0.00000 0.00000 0.21173 0.00000 0.11274 + 202 14F-1 0.13794 0.05790 0.00000 0.00520 0.00000 + 203 14F+2 -0.04760 -0.07911 0.00000 0.11048 0.00000 + 204 14F-2 0.00000 0.00000 0.13708 0.00000 -0.05770 + 205 14F+3 0.00000 0.00000 0.07918 0.00000 0.17337 + 206 14F-3 0.05602 -0.06781 0.00000 0.06031 0.00000 + 207 4 H 1S 0.01359 0.01109 0.00000 0.01037 0.00000 + 208 2S -0.33694 0.11930 0.00000 0.20833 0.00000 + 209 3S -7.90037 -6.28410 0.00000 -5.79946 0.00000 + 210 4S -102.73691 -8.65836 0.00000 -8.29123 0.00000 + 211 5S 0.36320 -0.34793 0.00000 -0.04225 0.00000 + 212 6PX 0.00000 0.00000 -0.00168 0.00000 0.00445 + 213 6PY 0.01185 0.01294 0.00000 0.01162 0.00000 + 214 6PZ -0.00270 -0.00968 0.00000 -0.00411 0.00000 + 215 7PX 0.00000 0.00000 0.02215 0.00000 -0.03728 + 216 7PY -0.20743 -0.13426 0.00000 -0.08445 0.00000 + 217 7PZ 0.11156 0.06374 0.00000 0.04012 0.00000 + 218 8PX 0.00000 0.00000 -0.75250 0.00000 -1.85826 + 219 8PY -0.98329 -2.52878 0.00000 -2.94896 0.00000 + 220 8PZ -0.65141 1.79590 0.00000 1.69975 0.00000 + 221 9PX 0.00000 0.00000 -3.05322 0.00000 -4.21900 + 222 9PY -16.74719 -2.79504 0.00000 -3.49586 0.00000 + 223 9PZ 9.27890 2.54075 0.00000 0.12925 0.00000 + 224 10D 0 -0.00673 -0.00007 0.00000 -0.00236 0.00000 + 225 10D+1 0.00000 0.00000 -0.00579 0.00000 -0.00262 + 226 10D-1 0.00725 -0.00626 0.00000 -0.00843 0.00000 + 227 10D+2 0.00049 -0.00561 0.00000 -0.00523 0.00000 + 228 10D-2 0.00000 0.00000 0.00281 0.00000 0.01200 + 229 11D 0 0.14409 0.02233 0.00000 0.04490 0.00000 + 230 11D+1 0.00000 0.00000 0.09606 0.00000 0.06258 + 231 11D-1 -0.07089 0.19732 0.00000 0.20747 0.00000 + 232 11D+2 0.05337 0.17640 0.00000 0.18047 0.00000 + 233 11D-2 0.00000 0.00000 -0.01220 0.00000 -0.18032 + 234 12D 0 0.69149 -0.11185 0.00000 0.56332 0.00000 + 235 12D+1 0.00000 0.00000 1.50037 0.00000 0.32243 + 236 12D-1 -1.51731 1.31822 0.00000 1.33486 0.00000 + 237 12D+2 0.15089 0.75063 0.00000 1.15103 0.00000 + 238 12D-2 0.00000 0.00000 -0.06087 0.00000 -1.92494 + 239 13F 0 -0.00384 -0.00368 0.00000 -0.00752 0.00000 + 240 13F+1 0.00000 0.00000 0.00006 0.00000 -0.00329 + 241 13F-1 0.00983 -0.00168 0.00000 -0.00311 0.00000 + 242 13F+2 0.00613 -0.01164 0.00000 -0.01455 0.00000 + 243 13F-2 0.00000 0.00000 -0.00038 0.00000 0.00467 + 244 13F+3 0.00000 0.00000 0.00236 0.00000 0.00113 + 245 13F-3 -0.00407 0.00921 0.00000 0.01140 0.00000 + 246 14F 0 0.00360 -0.04780 0.00000 -0.09699 0.00000 + 247 14F+1 0.00000 0.00000 -0.21173 0.00000 0.11274 + 248 14F-1 0.13794 -0.05790 0.00000 0.00520 0.00000 + 249 14F+2 0.04760 -0.07911 0.00000 -0.11048 0.00000 + 250 14F-2 0.00000 0.00000 0.13708 0.00000 0.05770 + 251 14F+3 0.00000 0.00000 -0.07918 0.00000 0.17337 + 252 14F-3 0.05602 0.06781 0.00000 0.06031 0.00000 + 253 5 H 1S 0.01359 0.01109 0.00000 -0.01037 0.00000 + 254 2S -0.33694 0.11930 0.00000 -0.20833 0.00000 + 255 3S -7.90037 -6.28410 0.00000 5.79946 0.00000 + 256 4S -102.73691 -8.65836 0.00000 8.29123 0.00000 + 257 5S 0.36320 -0.34793 0.00000 0.04225 0.00000 + 258 6PX 0.00000 0.00000 0.00168 0.00000 -0.00445 + 259 6PY -0.01185 -0.01294 0.00000 0.01162 0.00000 + 260 6PZ 0.00270 0.00968 0.00000 -0.00411 0.00000 + 261 7PX 0.00000 0.00000 -0.02215 0.00000 0.03728 + 262 7PY 0.20743 0.13426 0.00000 -0.08445 0.00000 + 263 7PZ -0.11156 -0.06374 0.00000 0.04012 0.00000 + 264 8PX 0.00000 0.00000 0.75250 0.00000 1.85826 + 265 8PY 0.98329 2.52878 0.00000 -2.94896 0.00000 + 266 8PZ 0.65141 -1.79590 0.00000 1.69975 0.00000 + 267 9PX 0.00000 0.00000 3.05322 0.00000 4.21900 + 268 9PY 16.74719 2.79504 0.00000 -3.49586 0.00000 + 269 9PZ -9.27890 -2.54075 0.00000 0.12925 0.00000 + 270 10D 0 -0.00673 -0.00007 0.00000 0.00236 0.00000 + 271 10D+1 0.00000 0.00000 -0.00579 0.00000 -0.00262 + 272 10D-1 0.00725 -0.00626 0.00000 0.00843 0.00000 + 273 10D+2 0.00049 -0.00561 0.00000 0.00523 0.00000 + 274 10D-2 0.00000 0.00000 0.00281 0.00000 0.01200 + 275 11D 0 0.14409 0.02233 0.00000 -0.04490 0.00000 + 276 11D+1 0.00000 0.00000 0.09606 0.00000 0.06258 + 277 11D-1 -0.07089 0.19732 0.00000 -0.20747 0.00000 + 278 11D+2 0.05337 0.17640 0.00000 -0.18047 0.00000 + 279 11D-2 0.00000 0.00000 -0.01220 0.00000 -0.18032 + 280 12D 0 0.69149 -0.11185 0.00000 -0.56332 0.00000 + 281 12D+1 0.00000 0.00000 1.50037 0.00000 0.32243 + 282 12D-1 -1.51731 1.31822 0.00000 -1.33486 0.00000 + 283 12D+2 0.15089 0.75063 0.00000 -1.15103 0.00000 + 284 12D-2 0.00000 0.00000 -0.06087 0.00000 -1.92494 + 285 13F 0 0.00384 0.00368 0.00000 -0.00752 0.00000 + 286 13F+1 0.00000 0.00000 -0.00006 0.00000 0.00329 + 287 13F-1 -0.00983 0.00168 0.00000 -0.00311 0.00000 + 288 13F+2 -0.00613 0.01164 0.00000 -0.01455 0.00000 + 289 13F-2 0.00000 0.00000 0.00038 0.00000 -0.00467 + 290 13F+3 0.00000 0.00000 -0.00236 0.00000 -0.00113 + 291 13F-3 0.00407 -0.00921 0.00000 0.01140 0.00000 + 292 14F 0 -0.00360 0.04780 0.00000 -0.09699 0.00000 + 293 14F+1 0.00000 0.00000 0.21173 0.00000 -0.11274 + 294 14F-1 -0.13794 0.05790 0.00000 0.00520 0.00000 + 295 14F+2 -0.04760 0.07911 0.00000 -0.11048 0.00000 + 296 14F-2 0.00000 0.00000 -0.13708 0.00000 -0.05770 + 297 14F+3 0.00000 0.00000 0.07918 0.00000 -0.17337 + 298 14F-3 -0.05602 -0.06781 0.00000 0.06031 0.00000 + 299 6 H 1S -0.01359 0.01109 0.00000 0.01037 0.00000 + 300 2S 0.33694 0.11930 0.00000 0.20833 0.00000 + 301 3S 7.90037 -6.28410 0.00000 -5.79946 0.00000 + 302 4S 102.73691 -8.65836 0.00000 -8.29123 0.00000 + 303 5S -0.36320 -0.34793 0.00000 -0.04225 0.00000 + 304 6PX 0.00000 0.00000 -0.00168 0.00000 -0.00445 + 305 6PY -0.01185 0.01294 0.00000 0.01162 0.00000 + 306 6PZ -0.00270 0.00968 0.00000 0.00411 0.00000 + 307 7PX 0.00000 0.00000 0.02215 0.00000 0.03728 + 308 7PY 0.20743 -0.13426 0.00000 -0.08445 0.00000 + 309 7PZ 0.11156 -0.06374 0.00000 -0.04012 0.00000 + 310 8PX 0.00000 0.00000 -0.75250 0.00000 1.85826 + 311 8PY 0.98329 -2.52878 0.00000 -2.94896 0.00000 + 312 8PZ -0.65141 -1.79590 0.00000 -1.69975 0.00000 + 313 9PX 0.00000 0.00000 -3.05322 0.00000 4.21900 + 314 9PY 16.74719 -2.79504 0.00000 -3.49586 0.00000 + 315 9PZ 9.27890 -2.54075 0.00000 -0.12925 0.00000 + 316 10D 0 0.00673 -0.00007 0.00000 -0.00236 0.00000 + 317 10D+1 0.00000 0.00000 0.00579 0.00000 -0.00262 + 318 10D-1 0.00725 0.00626 0.00000 0.00843 0.00000 + 319 10D+2 -0.00049 -0.00561 0.00000 -0.00523 0.00000 + 320 10D-2 0.00000 0.00000 0.00281 0.00000 -0.01200 + 321 11D 0 -0.14409 0.02233 0.00000 0.04490 0.00000 + 322 11D+1 0.00000 0.00000 -0.09606 0.00000 0.06258 + 323 11D-1 -0.07089 -0.19732 0.00000 -0.20747 0.00000 + 324 11D+2 -0.05337 0.17640 0.00000 0.18047 0.00000 + 325 11D-2 0.00000 0.00000 -0.01220 0.00000 0.18032 + 326 12D 0 -0.69149 -0.11185 0.00000 0.56332 0.00000 + 327 12D+1 0.00000 0.00000 -1.50037 0.00000 0.32243 + 328 12D-1 -1.51731 -1.31822 0.00000 -1.33486 0.00000 + 329 12D+2 -0.15089 0.75063 0.00000 1.15103 0.00000 + 330 12D-2 0.00000 0.00000 -0.06087 0.00000 1.92494 + 331 13F 0 -0.00384 0.00368 0.00000 0.00752 0.00000 + 332 13F+1 0.00000 0.00000 0.00006 0.00000 0.00329 + 333 13F-1 -0.00983 -0.00168 0.00000 -0.00311 0.00000 + 334 13F+2 0.00613 0.01164 0.00000 0.01455 0.00000 + 335 13F-2 0.00000 0.00000 0.00038 0.00000 0.00467 + 336 13F+3 0.00000 0.00000 0.00236 0.00000 -0.00113 + 337 13F-3 0.00407 0.00921 0.00000 0.01140 0.00000 + 338 14F 0 0.00360 0.04780 0.00000 0.09699 0.00000 + 339 14F+1 0.00000 0.00000 -0.21173 0.00000 -0.11274 + 340 14F-1 -0.13794 -0.05790 0.00000 0.00520 0.00000 + 341 14F+2 0.04760 0.07911 0.00000 0.11048 0.00000 + 342 14F-2 0.00000 0.00000 -0.13708 0.00000 0.05770 + 343 14F+3 0.00000 0.00000 -0.07918 0.00000 -0.17337 + 344 14F-3 -0.05602 0.06781 0.00000 0.06031 0.00000 + 71 72 73 74 75 + (B1U)--V (B2U)--V (B1G)--V (B1U)--V (AU)--V + Eigenvalues -- 0.83249 0.83913 0.84956 0.85060 0.85844 + 1 1 C 1S -0.04716 0.00000 0.00000 0.01759 0.00000 + 2 2S 0.07379 0.00000 0.00000 -0.04552 0.00000 + 3 3S 0.42373 0.00000 0.00000 -0.30418 0.00000 + 4 4S -6.32101 0.00000 0.00000 -3.68368 0.00000 + 5 5S -10.92259 0.00000 0.00000 50.43272 0.00000 + 6 6S 2.36338 0.00000 0.00000 40.66920 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.02509 0.00000 0.00000 0.00000 + 9 7PZ -0.07149 0.00000 0.00000 0.01767 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.16106 0.00000 0.00000 0.00000 + 12 8PZ -0.16079 0.00000 0.00000 -0.01241 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -1.72754 0.00000 0.00000 0.00000 + 15 9PZ 0.91726 0.00000 0.00000 0.33040 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -13.16725 0.00000 0.00000 0.00000 + 18 10PZ 14.71317 0.00000 0.00000 -20.15412 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 -1.04663 0.00000 0.00000 0.00000 + 21 11PZ 2.17125 0.00000 0.00000 -7.23467 0.00000 + 22 12D 0 -0.01058 0.00000 0.00000 -0.01041 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00999 0.00000 0.00000 0.00000 + 25 12D+2 -0.00574 0.00000 0.00000 0.00172 0.00000 + 26 12D-2 0.00000 0.00000 0.02397 0.00000 0.00305 + 27 13D 0 -0.13289 0.00000 0.00000 0.13471 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.05722 0.00000 0.00000 0.00000 + 30 13D+2 0.22409 0.00000 0.00000 0.02601 0.00000 + 31 13D-2 0.00000 0.00000 -0.02492 0.00000 -0.00483 + 32 14D 0 0.99897 0.00000 0.00000 3.58350 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 -4.56005 0.00000 0.00000 0.00000 + 35 14D+2 2.01356 0.00000 0.00000 -2.35784 0.00000 + 36 14D-2 0.00000 0.00000 -0.68738 0.00000 3.16715 + 37 15D 0 -0.81106 0.00000 0.00000 8.68306 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 -7.34856 0.00000 0.00000 0.00000 + 40 15D+2 -2.67256 0.00000 0.00000 0.62446 0.00000 + 41 15D-2 0.00000 0.00000 -1.21438 0.00000 6.43565 + 42 16F 0 0.00365 0.00000 0.00000 -0.00732 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.00177 0.00000 0.00000 0.00000 + 45 16F+2 0.01040 0.00000 0.00000 -0.01163 0.00000 + 46 16F-2 0.00000 0.00000 0.00255 0.00000 -0.00060 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00463 0.00000 0.00000 0.00000 + 49 17F 0 0.33047 0.00000 0.00000 0.04256 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 -0.36144 0.00000 0.00000 0.00000 + 52 17F+2 0.19479 0.00000 0.00000 0.11220 0.00000 + 53 17F-2 0.00000 0.00000 -0.18181 0.00000 0.27697 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 -0.15002 0.00000 0.00000 0.00000 + 56 18F 0 -1.26208 0.00000 0.00000 2.36788 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -0.64673 0.00000 0.00000 0.00000 + 59 18F+2 -1.32740 0.00000 0.00000 2.07213 0.00000 + 60 18F-2 0.00000 0.00000 -0.88113 0.00000 -1.48432 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 -0.21238 0.00000 0.00000 0.00000 + 63 19G 0 -0.00156 0.00000 0.00000 -0.01536 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.00938 0.00000 0.00000 0.00000 + 66 19G+2 -0.01333 0.00000 0.00000 -0.00412 0.00000 + 67 19G-2 0.00000 0.00000 0.01810 0.00000 0.01768 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00397 0.00000 0.00000 0.00000 + 70 19G+4 -0.00720 0.00000 0.00000 -0.00670 0.00000 + 71 19G-4 0.00000 0.00000 0.00864 0.00000 0.00979 + 72 20G 0 -0.39695 0.00000 0.00000 0.05131 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 -0.30260 0.00000 0.00000 0.00000 + 75 20G+2 -0.41829 0.00000 0.00000 -0.26894 0.00000 + 76 20G-2 0.00000 0.00000 -0.19243 0.00000 -0.34096 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.03523 0.00000 0.00000 0.00000 + 79 20G+4 -0.12492 0.00000 0.00000 0.03332 0.00000 + 80 20G-4 0.00000 0.00000 -0.06960 0.00000 -0.30069 + 81 2 C 1S 0.04716 0.00000 0.00000 -0.01759 0.00000 + 82 2S -0.07379 0.00000 0.00000 0.04552 0.00000 + 83 3S -0.42373 0.00000 0.00000 0.30418 0.00000 + 84 4S 6.32101 0.00000 0.00000 3.68368 0.00000 + 85 5S 10.92259 0.00000 0.00000 -50.43272 0.00000 + 86 6S -2.36338 0.00000 0.00000 -40.66920 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.02509 0.00000 0.00000 0.00000 + 89 7PZ -0.07149 0.00000 0.00000 0.01767 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.16106 0.00000 0.00000 0.00000 + 92 8PZ -0.16079 0.00000 0.00000 -0.01241 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 -1.72754 0.00000 0.00000 0.00000 + 95 9PZ 0.91726 0.00000 0.00000 0.33040 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -13.16725 0.00000 0.00000 0.00000 + 98 10PZ 14.71317 0.00000 0.00000 -20.15412 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 -1.04663 0.00000 0.00000 0.00000 + 101 11PZ 2.17125 0.00000 0.00000 -7.23467 0.00000 + 102 12D 0 0.01058 0.00000 0.00000 0.01041 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 -0.00999 0.00000 0.00000 0.00000 + 105 12D+2 0.00574 0.00000 0.00000 -0.00172 0.00000 + 106 12D-2 0.00000 0.00000 0.02397 0.00000 -0.00305 + 107 13D 0 0.13289 0.00000 0.00000 -0.13471 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 -0.05722 0.00000 0.00000 0.00000 + 110 13D+2 -0.22409 0.00000 0.00000 -0.02601 0.00000 + 111 13D-2 0.00000 0.00000 -0.02492 0.00000 0.00483 + 112 14D 0 -0.99897 0.00000 0.00000 -3.58350 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 4.56005 0.00000 0.00000 0.00000 + 115 14D+2 -2.01356 0.00000 0.00000 2.35784 0.00000 + 116 14D-2 0.00000 0.00000 -0.68738 0.00000 -3.16715 + 117 15D 0 0.81106 0.00000 0.00000 -8.68306 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 7.34856 0.00000 0.00000 0.00000 + 120 15D+2 2.67256 0.00000 0.00000 -0.62446 0.00000 + 121 15D-2 0.00000 0.00000 -1.21438 0.00000 -6.43565 + 122 16F 0 0.00365 0.00000 0.00000 -0.00732 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.00177 0.00000 0.00000 0.00000 + 125 16F+2 0.01040 0.00000 0.00000 -0.01163 0.00000 + 126 16F-2 0.00000 0.00000 -0.00255 0.00000 -0.00060 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00463 0.00000 0.00000 0.00000 + 129 17F 0 0.33047 0.00000 0.00000 0.04256 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -0.36144 0.00000 0.00000 0.00000 + 132 17F+2 0.19479 0.00000 0.00000 0.11220 0.00000 + 133 17F-2 0.00000 0.00000 0.18181 0.00000 0.27697 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.15002 0.00000 0.00000 0.00000 + 136 18F 0 -1.26208 0.00000 0.00000 2.36788 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -0.64673 0.00000 0.00000 0.00000 + 139 18F+2 -1.32740 0.00000 0.00000 2.07213 0.00000 + 140 18F-2 0.00000 0.00000 0.88113 0.00000 -1.48432 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 -0.21238 0.00000 0.00000 0.00000 + 143 19G 0 0.00156 0.00000 0.00000 0.01536 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00938 0.00000 0.00000 0.00000 + 146 19G+2 0.01333 0.00000 0.00000 0.00412 0.00000 + 147 19G-2 0.00000 0.00000 0.01810 0.00000 -0.01768 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.00397 0.00000 0.00000 0.00000 + 150 19G+4 0.00720 0.00000 0.00000 0.00670 0.00000 + 151 19G-4 0.00000 0.00000 0.00864 0.00000 -0.00979 + 152 20G 0 0.39695 0.00000 0.00000 -0.05131 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.30260 0.00000 0.00000 0.00000 + 155 20G+2 0.41829 0.00000 0.00000 0.26894 0.00000 + 156 20G-2 0.00000 0.00000 -0.19243 0.00000 0.34096 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.03523 0.00000 0.00000 0.00000 + 159 20G+4 0.12492 0.00000 0.00000 -0.03332 0.00000 + 160 20G-4 0.00000 0.00000 -0.06960 0.00000 0.30069 + 161 3 H 1S -0.01445 0.01118 0.00000 -0.00055 0.00000 + 162 2S -0.22604 -0.01288 0.00000 0.00138 0.00000 + 163 3S 0.75547 5.92326 0.00000 -1.24859 0.00000 + 164 4S -4.50562 16.90378 0.00000 5.03690 0.00000 + 165 5S -1.29058 1.06049 0.00000 2.12477 0.00000 + 166 6PX 0.00000 0.00000 0.01813 0.00000 0.01056 + 167 6PY -0.00137 0.00320 0.00000 -0.00301 0.00000 + 168 6PZ 0.01228 -0.00280 0.00000 0.00078 0.00000 + 169 7PX 0.00000 0.00000 -0.07810 0.00000 -0.07573 + 170 7PY 0.04340 -0.06805 0.00000 0.03208 0.00000 + 171 7PZ -0.15108 0.03288 0.00000 0.01141 0.00000 + 172 8PX 0.00000 0.00000 1.25728 0.00000 -0.83360 + 173 8PY -0.91782 -2.08282 0.00000 1.30740 0.00000 + 174 8PZ -2.58532 0.99112 0.00000 -0.60051 0.00000 + 175 9PX 0.00000 0.00000 2.13076 0.00000 -4.76902 + 176 9PY -0.27994 -3.06328 0.00000 0.70450 0.00000 + 177 9PZ -2.86458 3.29295 0.00000 -6.18667 0.00000 + 178 10D 0 -0.00812 0.00570 0.00000 -0.00075 0.00000 + 179 10D+1 0.00000 0.00000 -0.00589 0.00000 -0.01312 + 180 10D-1 -0.00583 0.00906 0.00000 -0.00854 0.00000 + 181 10D+2 0.00466 0.00666 0.00000 -0.00446 0.00000 + 182 10D-2 0.00000 0.00000 0.00341 0.00000 -0.00641 + 183 11D 0 0.19123 -0.14460 0.00000 0.05317 0.00000 + 184 11D+1 0.00000 0.00000 0.03778 0.00000 0.19483 + 185 11D-1 0.18916 -0.13674 0.00000 0.08537 0.00000 + 186 11D+2 -0.05442 -0.13139 0.00000 0.09253 0.00000 + 187 11D-2 0.00000 0.00000 -0.08904 0.00000 0.07117 + 188 12D 0 1.50953 -1.72181 0.00000 -0.04152 0.00000 + 189 12D+1 0.00000 0.00000 -0.00280 0.00000 2.10879 + 190 12D-1 0.91917 -0.82048 0.00000 2.30031 0.00000 + 191 12D+2 -0.58830 0.20704 0.00000 0.86955 0.00000 + 192 12D-2 0.00000 0.00000 -1.35644 0.00000 -0.15980 + 193 13F 0 0.00238 -0.00767 0.00000 -0.00791 0.00000 + 194 13F+1 0.00000 0.00000 0.00075 0.00000 -0.00078 + 195 13F-1 -0.00954 0.00905 0.00000 -0.00504 0.00000 + 196 13F+2 0.00568 -0.00472 0.00000 -0.00559 0.00000 + 197 13F-2 0.00000 0.00000 0.00397 0.00000 -0.00178 + 198 13F+3 0.00000 0.00000 -0.00538 0.00000 0.00324 + 199 13F-3 0.00264 0.00820 0.00000 -0.00502 0.00000 + 200 14F 0 -0.10469 0.06542 0.00000 0.20061 0.00000 + 201 14F+1 0.00000 0.00000 -0.14726 0.00000 -0.28301 + 202 14F-1 -0.12080 0.17830 0.00000 -0.09504 0.00000 + 203 14F+2 -0.00008 -0.08151 0.00000 0.20077 0.00000 + 204 14F-2 0.00000 0.00000 -0.00523 0.00000 -0.21339 + 205 14F+3 0.00000 0.00000 -0.13295 0.00000 -0.10304 + 206 14F-3 0.06811 -0.07988 0.00000 -0.08222 0.00000 + 207 4 H 1S -0.01445 -0.01118 0.00000 -0.00055 0.00000 + 208 2S -0.22604 0.01288 0.00000 0.00138 0.00000 + 209 3S 0.75547 -5.92326 0.00000 -1.24859 0.00000 + 210 4S -4.50562 -16.90378 0.00000 5.03690 0.00000 + 211 5S -1.29058 -1.06049 0.00000 2.12477 0.00000 + 212 6PX 0.00000 0.00000 -0.01813 0.00000 -0.01056 + 213 6PY 0.00137 0.00320 0.00000 0.00301 0.00000 + 214 6PZ 0.01228 0.00280 0.00000 0.00078 0.00000 + 215 7PX 0.00000 0.00000 0.07810 0.00000 0.07573 + 216 7PY -0.04340 -0.06805 0.00000 -0.03208 0.00000 + 217 7PZ -0.15108 -0.03288 0.00000 0.01141 0.00000 + 218 8PX 0.00000 0.00000 -1.25728 0.00000 0.83360 + 219 8PY 0.91782 -2.08282 0.00000 -1.30740 0.00000 + 220 8PZ -2.58532 -0.99112 0.00000 -0.60051 0.00000 + 221 9PX 0.00000 0.00000 -2.13076 0.00000 4.76902 + 222 9PY 0.27994 -3.06328 0.00000 -0.70450 0.00000 + 223 9PZ -2.86458 -3.29295 0.00000 -6.18667 0.00000 + 224 10D 0 -0.00812 -0.00570 0.00000 -0.00075 0.00000 + 225 10D+1 0.00000 0.00000 0.00589 0.00000 0.01312 + 226 10D-1 0.00583 0.00906 0.00000 0.00854 0.00000 + 227 10D+2 0.00466 -0.00666 0.00000 -0.00446 0.00000 + 228 10D-2 0.00000 0.00000 0.00341 0.00000 -0.00641 + 229 11D 0 0.19123 0.14460 0.00000 0.05317 0.00000 + 230 11D+1 0.00000 0.00000 -0.03778 0.00000 -0.19483 + 231 11D-1 -0.18916 -0.13674 0.00000 -0.08537 0.00000 + 232 11D+2 -0.05442 0.13139 0.00000 0.09253 0.00000 + 233 11D-2 0.00000 0.00000 -0.08904 0.00000 0.07117 + 234 12D 0 1.50953 1.72181 0.00000 -0.04152 0.00000 + 235 12D+1 0.00000 0.00000 0.00280 0.00000 -2.10879 + 236 12D-1 -0.91917 -0.82048 0.00000 -2.30031 0.00000 + 237 12D+2 -0.58830 -0.20704 0.00000 0.86955 0.00000 + 238 12D-2 0.00000 0.00000 -1.35644 0.00000 -0.15980 + 239 13F 0 0.00238 0.00767 0.00000 -0.00791 0.00000 + 240 13F+1 0.00000 0.00000 -0.00075 0.00000 0.00078 + 241 13F-1 0.00954 0.00905 0.00000 0.00504 0.00000 + 242 13F+2 0.00568 0.00472 0.00000 -0.00559 0.00000 + 243 13F-2 0.00000 0.00000 0.00397 0.00000 -0.00178 + 244 13F+3 0.00000 0.00000 0.00538 0.00000 -0.00324 + 245 13F-3 -0.00264 0.00820 0.00000 0.00502 0.00000 + 246 14F 0 -0.10469 -0.06542 0.00000 0.20061 0.00000 + 247 14F+1 0.00000 0.00000 0.14726 0.00000 0.28301 + 248 14F-1 0.12080 0.17830 0.00000 0.09504 0.00000 + 249 14F+2 -0.00008 0.08151 0.00000 0.20077 0.00000 + 250 14F-2 0.00000 0.00000 -0.00523 0.00000 -0.21339 + 251 14F+3 0.00000 0.00000 0.13295 0.00000 0.10304 + 252 14F-3 -0.06811 -0.07988 0.00000 0.08222 0.00000 + 253 5 H 1S 0.01445 0.01118 0.00000 0.00055 0.00000 + 254 2S 0.22604 -0.01288 0.00000 -0.00138 0.00000 + 255 3S -0.75547 5.92326 0.00000 1.24859 0.00000 + 256 4S 4.50562 16.90378 0.00000 -5.03690 0.00000 + 257 5S 1.29058 1.06049 0.00000 -2.12477 0.00000 + 258 6PX 0.00000 0.00000 0.01813 0.00000 -0.01056 + 259 6PY 0.00137 0.00320 0.00000 0.00301 0.00000 + 260 6PZ 0.01228 0.00280 0.00000 0.00078 0.00000 + 261 7PX 0.00000 0.00000 -0.07810 0.00000 0.07573 + 262 7PY -0.04340 -0.06805 0.00000 -0.03208 0.00000 + 263 7PZ -0.15108 -0.03288 0.00000 0.01141 0.00000 + 264 8PX 0.00000 0.00000 1.25728 0.00000 0.83360 + 265 8PY 0.91782 -2.08282 0.00000 -1.30740 0.00000 + 266 8PZ -2.58532 -0.99112 0.00000 -0.60051 0.00000 + 267 9PX 0.00000 0.00000 2.13076 0.00000 4.76902 + 268 9PY 0.27994 -3.06328 0.00000 -0.70450 0.00000 + 269 9PZ -2.86458 -3.29295 0.00000 -6.18667 0.00000 + 270 10D 0 0.00812 0.00570 0.00000 0.00075 0.00000 + 271 10D+1 0.00000 0.00000 0.00589 0.00000 -0.01312 + 272 10D-1 -0.00583 -0.00906 0.00000 -0.00854 0.00000 + 273 10D+2 -0.00466 0.00666 0.00000 0.00446 0.00000 + 274 10D-2 0.00000 0.00000 0.00341 0.00000 0.00641 + 275 11D 0 -0.19123 -0.14460 0.00000 -0.05317 0.00000 + 276 11D+1 0.00000 0.00000 -0.03778 0.00000 0.19483 + 277 11D-1 0.18916 0.13674 0.00000 0.08537 0.00000 + 278 11D+2 0.05442 -0.13139 0.00000 -0.09253 0.00000 + 279 11D-2 0.00000 0.00000 -0.08904 0.00000 -0.07117 + 280 12D 0 -1.50953 -1.72181 0.00000 0.04152 0.00000 + 281 12D+1 0.00000 0.00000 0.00280 0.00000 2.10879 + 282 12D-1 0.91917 0.82048 0.00000 2.30031 0.00000 + 283 12D+2 0.58830 0.20704 0.00000 -0.86955 0.00000 + 284 12D-2 0.00000 0.00000 -1.35644 0.00000 0.15980 + 285 13F 0 0.00238 0.00767 0.00000 -0.00791 0.00000 + 286 13F+1 0.00000 0.00000 0.00075 0.00000 0.00078 + 287 13F-1 0.00954 0.00905 0.00000 0.00504 0.00000 + 288 13F+2 0.00568 0.00472 0.00000 -0.00559 0.00000 + 289 13F-2 0.00000 0.00000 -0.00397 0.00000 -0.00178 + 290 13F+3 0.00000 0.00000 -0.00538 0.00000 -0.00324 + 291 13F-3 -0.00264 0.00820 0.00000 0.00502 0.00000 + 292 14F 0 -0.10469 -0.06542 0.00000 0.20061 0.00000 + 293 14F+1 0.00000 0.00000 -0.14726 0.00000 0.28301 + 294 14F-1 0.12080 0.17830 0.00000 0.09504 0.00000 + 295 14F+2 -0.00008 0.08151 0.00000 0.20077 0.00000 + 296 14F-2 0.00000 0.00000 0.00523 0.00000 -0.21339 + 297 14F+3 0.00000 0.00000 -0.13295 0.00000 0.10304 + 298 14F-3 -0.06811 -0.07988 0.00000 0.08222 0.00000 + 299 6 H 1S 0.01445 -0.01118 0.00000 0.00055 0.00000 + 300 2S 0.22604 0.01288 0.00000 -0.00138 0.00000 + 301 3S -0.75547 -5.92326 0.00000 1.24859 0.00000 + 302 4S 4.50562 -16.90378 0.00000 -5.03690 0.00000 + 303 5S 1.29058 -1.06049 0.00000 -2.12477 0.00000 + 304 6PX 0.00000 0.00000 -0.01813 0.00000 0.01056 + 305 6PY -0.00137 0.00320 0.00000 -0.00301 0.00000 + 306 6PZ 0.01228 -0.00280 0.00000 0.00078 0.00000 + 307 7PX 0.00000 0.00000 0.07810 0.00000 -0.07573 + 308 7PY 0.04340 -0.06805 0.00000 0.03208 0.00000 + 309 7PZ -0.15108 0.03288 0.00000 0.01141 0.00000 + 310 8PX 0.00000 0.00000 -1.25728 0.00000 -0.83360 + 311 8PY -0.91782 -2.08282 0.00000 1.30740 0.00000 + 312 8PZ -2.58532 0.99112 0.00000 -0.60051 0.00000 + 313 9PX 0.00000 0.00000 -2.13076 0.00000 -4.76902 + 314 9PY -0.27994 -3.06328 0.00000 0.70450 0.00000 + 315 9PZ -2.86458 3.29295 0.00000 -6.18667 0.00000 + 316 10D 0 0.00812 -0.00570 0.00000 0.00075 0.00000 + 317 10D+1 0.00000 0.00000 -0.00589 0.00000 0.01312 + 318 10D-1 0.00583 -0.00906 0.00000 0.00854 0.00000 + 319 10D+2 -0.00466 -0.00666 0.00000 0.00446 0.00000 + 320 10D-2 0.00000 0.00000 0.00341 0.00000 0.00641 + 321 11D 0 -0.19123 0.14460 0.00000 -0.05317 0.00000 + 322 11D+1 0.00000 0.00000 0.03778 0.00000 -0.19483 + 323 11D-1 -0.18916 0.13674 0.00000 -0.08537 0.00000 + 324 11D+2 0.05442 0.13139 0.00000 -0.09253 0.00000 + 325 11D-2 0.00000 0.00000 -0.08904 0.00000 -0.07117 + 326 12D 0 -1.50953 1.72181 0.00000 0.04152 0.00000 + 327 12D+1 0.00000 0.00000 -0.00280 0.00000 -2.10879 + 328 12D-1 -0.91917 0.82048 0.00000 -2.30031 0.00000 + 329 12D+2 0.58830 -0.20704 0.00000 -0.86955 0.00000 + 330 12D-2 0.00000 0.00000 -1.35644 0.00000 0.15980 + 331 13F 0 0.00238 -0.00767 0.00000 -0.00791 0.00000 + 332 13F+1 0.00000 0.00000 -0.00075 0.00000 -0.00078 + 333 13F-1 -0.00954 0.00905 0.00000 -0.00504 0.00000 + 334 13F+2 0.00568 -0.00472 0.00000 -0.00559 0.00000 + 335 13F-2 0.00000 0.00000 -0.00397 0.00000 -0.00178 + 336 13F+3 0.00000 0.00000 0.00538 0.00000 0.00324 + 337 13F-3 0.00264 0.00820 0.00000 -0.00502 0.00000 + 338 14F 0 -0.10469 0.06542 0.00000 0.20061 0.00000 + 339 14F+1 0.00000 0.00000 0.14726 0.00000 -0.28301 + 340 14F-1 -0.12080 0.17830 0.00000 -0.09504 0.00000 + 341 14F+2 -0.00008 -0.08151 0.00000 0.20077 0.00000 + 342 14F-2 0.00000 0.00000 0.00523 0.00000 -0.21339 + 343 14F+3 0.00000 0.00000 0.13295 0.00000 -0.10304 + 344 14F-3 0.06811 -0.07988 0.00000 -0.08222 0.00000 + 76 77 78 79 80 + (B1U)--V (B3G)--V (AG)--V (B3U)--V (B3G)--V + Eigenvalues -- 0.87396 0.87617 0.88410 0.88777 0.95231 + 1 1 C 1S 0.01513 0.00000 0.00319 0.00000 0.00000 + 2 2S -0.05178 0.00000 -0.01542 0.00000 0.00000 + 3 3S -0.87887 0.00000 -0.38433 0.00000 0.00000 + 4 4S 3.73926 0.00000 -1.01073 0.00000 0.00000 + 5 5S 61.03777 0.00000 33.00661 0.00000 0.00000 + 6 6S 35.57183 0.00000 2.66052 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.02294 0.00000 + 8 7PY 0.00000 -0.01978 0.00000 0.00000 0.07155 + 9 7PZ 0.05887 0.00000 -0.01615 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.08931 0.00000 + 11 8PY 0.00000 0.05867 0.00000 0.00000 0.13587 + 12 8PZ 0.13135 0.00000 0.09967 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 3.25108 0.00000 + 14 9PY 0.00000 9.39962 0.00000 0.00000 -2.94639 + 15 9PZ -6.53559 0.00000 -2.06647 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 1.05292 0.00000 + 17 10PY 0.00000 -31.91988 0.00000 0.00000 -18.96367 + 18 10PZ -23.64081 0.00000 4.57607 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.13383 0.00000 + 20 11PY 0.00000 5.76205 0.00000 0.00000 10.65116 + 21 11PZ -6.67762 0.00000 -0.12489 0.00000 0.00000 + 22 12D 0 -0.01613 0.00000 0.01199 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.02448 0.00000 + 24 12D-1 0.00000 -0.00651 0.00000 0.00000 -0.00698 + 25 12D+2 0.01193 0.00000 0.02283 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.39808 0.00000 -0.17609 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.06586 0.00000 + 29 13D-1 0.00000 0.31122 0.00000 0.00000 -0.02350 + 30 13D+2 -0.02196 0.00000 -0.20381 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 2.61380 0.00000 -4.42785 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 -0.39557 0.00000 + 34 14D-1 0.00000 0.29073 0.00000 0.00000 -4.12661 + 35 14D+2 -0.28432 0.00000 -3.90874 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.58395 0.00000 -9.91067 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00847 0.00000 + 39 15D-1 0.00000 -20.86048 0.00000 0.00000 -18.26016 + 40 15D+2 -4.30542 0.00000 -5.48464 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00832 0.00000 -0.00799 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00292 0.00000 + 44 16F-1 0.00000 -0.00763 0.00000 0.00000 -0.00900 + 45 16F+2 0.00349 0.00000 -0.00183 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 -0.00059 0.00000 + 48 16F-3 0.00000 -0.00650 0.00000 0.00000 0.00791 + 49 17F 0 -0.56539 0.00000 -0.13083 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -0.02387 0.00000 + 51 17F-1 0.00000 0.42896 0.00000 0.00000 0.25701 + 52 17F+2 -0.21585 0.00000 -0.03836 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -0.17635 0.00000 + 55 17F-3 0.00000 -0.21474 0.00000 0.00000 -0.00327 + 56 18F 0 -3.46130 0.00000 -1.25061 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -2.11667 0.00000 + 58 18F-1 0.00000 -0.39695 0.00000 0.00000 -0.62020 + 59 18F+2 -2.15105 0.00000 -1.00981 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 -0.48238 0.00000 + 62 18F-3 0.00000 -0.09399 0.00000 0.00000 -0.80638 + 63 19G 0 0.03772 0.00000 0.00264 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 -0.02159 0.00000 + 65 19G-1 0.00000 -0.01921 0.00000 0.00000 -0.01090 + 66 19G+2 0.00582 0.00000 -0.00543 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 -0.03520 0.00000 + 69 19G-3 0.00000 -0.01998 0.00000 0.00000 0.00473 + 70 19G+4 0.01813 0.00000 0.02028 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.10319 0.00000 0.13712 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.07357 0.00000 + 74 20G-1 0.00000 -0.13704 0.00000 0.00000 0.13794 + 75 20G+2 0.00217 0.00000 0.21799 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.03930 0.00000 + 78 20G-3 0.00000 0.02497 0.00000 0.00000 -0.05466 + 79 20G+4 -0.03114 0.00000 0.02631 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.01513 0.00000 0.00319 0.00000 0.00000 + 82 2S 0.05178 0.00000 -0.01542 0.00000 0.00000 + 83 3S 0.87887 0.00000 -0.38433 0.00000 0.00000 + 84 4S -3.73926 0.00000 -1.01073 0.00000 0.00000 + 85 5S -61.03777 0.00000 33.00661 0.00000 0.00000 + 86 6S -35.57183 0.00000 2.66052 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.02294 0.00000 + 88 7PY 0.00000 0.01978 0.00000 0.00000 -0.07155 + 89 7PZ 0.05887 0.00000 0.01615 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.08931 0.00000 + 91 8PY 0.00000 -0.05867 0.00000 0.00000 -0.13587 + 92 8PZ 0.13135 0.00000 -0.09967 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 3.25108 0.00000 + 94 9PY 0.00000 -9.39962 0.00000 0.00000 2.94639 + 95 9PZ -6.53559 0.00000 2.06647 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 1.05292 0.00000 + 97 10PY 0.00000 31.91988 0.00000 0.00000 18.96367 + 98 10PZ -23.64081 0.00000 -4.57607 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.13383 0.00000 + 100 11PY 0.00000 -5.76205 0.00000 0.00000 -10.65116 + 101 11PZ -6.67762 0.00000 0.12489 0.00000 0.00000 + 102 12D 0 0.01613 0.00000 0.01199 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.02448 0.00000 + 104 12D-1 0.00000 -0.00651 0.00000 0.00000 -0.00698 + 105 12D+2 -0.01193 0.00000 0.02283 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.39808 0.00000 -0.17609 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.06586 0.00000 + 109 13D-1 0.00000 0.31122 0.00000 0.00000 -0.02350 + 110 13D+2 0.02196 0.00000 -0.20381 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -2.61380 0.00000 -4.42785 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.39557 0.00000 + 114 14D-1 0.00000 0.29073 0.00000 0.00000 -4.12661 + 115 14D+2 0.28432 0.00000 -3.90874 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.58395 0.00000 -9.91067 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -0.00847 0.00000 + 119 15D-1 0.00000 -20.86048 0.00000 0.00000 -18.26016 + 120 15D+2 4.30542 0.00000 -5.48464 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00832 0.00000 0.00799 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00292 0.00000 + 124 16F-1 0.00000 0.00763 0.00000 0.00000 0.00900 + 125 16F+2 0.00349 0.00000 0.00183 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 -0.00059 0.00000 + 128 16F-3 0.00000 0.00650 0.00000 0.00000 -0.00791 + 129 17F 0 -0.56539 0.00000 0.13083 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.02387 0.00000 + 131 17F-1 0.00000 -0.42896 0.00000 0.00000 -0.25701 + 132 17F+2 -0.21585 0.00000 0.03836 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 -0.17635 0.00000 + 135 17F-3 0.00000 0.21474 0.00000 0.00000 0.00327 + 136 18F 0 -3.46130 0.00000 1.25061 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 -2.11667 0.00000 + 138 18F-1 0.00000 0.39695 0.00000 0.00000 0.62020 + 139 18F+2 -2.15105 0.00000 1.00981 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 -0.48238 0.00000 + 142 18F-3 0.00000 0.09399 0.00000 0.00000 0.80638 + 143 19G 0 -0.03772 0.00000 0.00264 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.02159 0.00000 + 145 19G-1 0.00000 -0.01921 0.00000 0.00000 -0.01090 + 146 19G+2 -0.00582 0.00000 -0.00543 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.03520 0.00000 + 149 19G-3 0.00000 -0.01998 0.00000 0.00000 0.00473 + 150 19G+4 -0.01813 0.00000 0.02028 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.10319 0.00000 0.13712 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 -0.07357 0.00000 + 154 20G-1 0.00000 -0.13704 0.00000 0.00000 0.13794 + 155 20G+2 -0.00217 0.00000 0.21799 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 -0.03930 0.00000 + 158 20G-3 0.00000 0.02497 0.00000 0.00000 -0.05466 + 159 20G+4 0.03114 0.00000 0.02631 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00962 -0.00621 -0.01099 0.00000 -0.02711 + 162 2S -0.20219 0.03864 0.07825 0.00000 -0.09660 + 163 3S -5.47942 -6.79963 -7.23080 0.00000 4.34085 + 164 4S -2.76507 65.69124 -12.27395 0.00000 54.94725 + 165 5S 2.07129 -2.87623 -0.25942 0.00000 -5.17552 + 166 6PX 0.00000 0.00000 0.00000 -0.00215 0.00000 + 167 6PY -0.01651 -0.01772 -0.00625 0.00000 -0.01275 + 168 6PZ -0.00375 -0.01052 -0.00987 0.00000 0.00124 + 169 7PX 0.00000 0.00000 0.00000 0.00510 0.00000 + 170 7PY 0.17438 0.18084 0.08153 0.00000 0.08759 + 171 7PZ 0.09079 0.08915 0.09772 0.00000 -0.04893 + 172 8PX 0.00000 0.00000 0.00000 -0.68861 0.00000 + 173 8PY -0.98023 3.24312 -0.47089 0.00000 -2.11480 + 174 8PZ 0.19155 2.65818 2.64080 0.00000 -0.98441 + 175 9PX 0.00000 0.00000 0.00000 -0.81290 0.00000 + 176 9PY -3.30746 -7.16028 -4.42296 0.00000 -8.62653 + 177 9PZ 0.82865 -1.15523 7.71380 0.00000 -2.35823 + 178 10D 0 0.00280 0.00202 0.01212 0.00000 -0.00085 + 179 10D+1 0.00000 0.00000 0.00000 -0.00425 0.00000 + 180 10D-1 -0.00259 0.01007 0.00077 0.00000 -0.00764 + 181 10D+2 0.00901 -0.00247 0.01163 0.00000 0.00361 + 182 10D-2 0.00000 0.00000 0.00000 0.00027 0.00000 + 183 11D 0 -0.04113 0.01346 -0.19222 0.00000 0.04032 + 184 11D+1 0.00000 0.00000 0.00000 0.08188 0.00000 + 185 11D-1 -0.04948 -0.25252 -0.13110 0.00000 0.11703 + 186 11D+2 -0.08808 0.17380 -0.07394 0.00000 0.00797 + 187 11D-2 0.00000 0.00000 0.00000 0.08005 0.00000 + 188 12D 0 1.05286 -0.32306 -1.51864 0.00000 -0.68488 + 189 12D+1 0.00000 0.00000 0.00000 1.67244 0.00000 + 190 12D-1 -0.26640 -2.36836 -0.82845 0.00000 1.46893 + 191 12D+2 -1.64618 1.65519 -2.05208 0.00000 0.96378 + 192 12D-2 0.00000 0.00000 0.00000 0.35152 0.00000 + 193 13F 0 0.00589 -0.00413 0.00367 0.00000 -0.00239 + 194 13F+1 0.00000 0.00000 0.00000 -0.00183 0.00000 + 195 13F-1 0.00596 -0.00074 0.00926 0.00000 -0.00247 + 196 13F+2 -0.00009 -0.01060 -0.00921 0.00000 -0.00004 + 197 13F-2 0.00000 0.00000 0.00000 -0.00229 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.01456 0.00000 + 199 13F-3 0.00489 -0.00740 -0.00442 0.00000 0.00501 + 200 14F 0 -0.19224 -0.07130 0.02352 0.00000 0.17108 + 201 14F+1 0.00000 0.00000 0.00000 -0.08677 0.00000 + 202 14F-1 -0.02460 0.05162 0.20162 0.00000 -0.11574 + 203 14F+2 -0.04315 -0.14210 0.10082 0.00000 0.08395 + 204 14F-2 0.00000 0.00000 0.00000 -0.25628 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.01481 0.00000 + 206 14F-3 0.15678 -0.07815 0.17323 0.00000 -0.22521 + 207 4 H 1S -0.00962 0.00621 -0.01099 0.00000 0.02711 + 208 2S -0.20219 -0.03864 0.07825 0.00000 0.09660 + 209 3S -5.47942 6.79963 -7.23080 0.00000 -4.34085 + 210 4S -2.76507 -65.69124 -12.27395 0.00000 -54.94725 + 211 5S 2.07129 2.87623 -0.25942 0.00000 5.17552 + 212 6PX 0.00000 0.00000 0.00000 -0.00215 0.00000 + 213 6PY 0.01651 -0.01772 0.00625 0.00000 -0.01275 + 214 6PZ -0.00375 0.01052 -0.00987 0.00000 -0.00124 + 215 7PX 0.00000 0.00000 0.00000 0.00510 0.00000 + 216 7PY -0.17438 0.18084 -0.08153 0.00000 0.08759 + 217 7PZ 0.09079 -0.08915 0.09772 0.00000 0.04893 + 218 8PX 0.00000 0.00000 0.00000 -0.68861 0.00000 + 219 8PY 0.98023 3.24312 0.47089 0.00000 -2.11480 + 220 8PZ 0.19155 -2.65818 2.64080 0.00000 0.98441 + 221 9PX 0.00000 0.00000 0.00000 -0.81290 0.00000 + 222 9PY 3.30746 -7.16028 4.42296 0.00000 -8.62653 + 223 9PZ 0.82865 1.15523 7.71380 0.00000 2.35823 + 224 10D 0 0.00280 -0.00202 0.01212 0.00000 0.00085 + 225 10D+1 0.00000 0.00000 0.00000 -0.00425 0.00000 + 226 10D-1 0.00259 0.01007 -0.00077 0.00000 -0.00764 + 227 10D+2 0.00901 0.00247 0.01163 0.00000 -0.00361 + 228 10D-2 0.00000 0.00000 0.00000 -0.00027 0.00000 + 229 11D 0 -0.04113 -0.01346 -0.19222 0.00000 -0.04032 + 230 11D+1 0.00000 0.00000 0.00000 0.08188 0.00000 + 231 11D-1 0.04948 -0.25252 0.13110 0.00000 0.11703 + 232 11D+2 -0.08808 -0.17380 -0.07394 0.00000 -0.00797 + 233 11D-2 0.00000 0.00000 0.00000 -0.08005 0.00000 + 234 12D 0 1.05286 0.32306 -1.51864 0.00000 0.68488 + 235 12D+1 0.00000 0.00000 0.00000 1.67244 0.00000 + 236 12D-1 0.26640 -2.36836 0.82845 0.00000 1.46893 + 237 12D+2 -1.64618 -1.65519 -2.05208 0.00000 -0.96378 + 238 12D-2 0.00000 0.00000 0.00000 -0.35152 0.00000 + 239 13F 0 0.00589 0.00413 0.00367 0.00000 0.00239 + 240 13F+1 0.00000 0.00000 0.00000 -0.00183 0.00000 + 241 13F-1 -0.00596 -0.00074 -0.00926 0.00000 -0.00247 + 242 13F+2 -0.00009 0.01060 -0.00921 0.00000 0.00004 + 243 13F-2 0.00000 0.00000 0.00000 0.00229 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.01456 0.00000 + 245 13F-3 -0.00489 -0.00740 0.00442 0.00000 0.00501 + 246 14F 0 -0.19224 0.07130 0.02352 0.00000 -0.17108 + 247 14F+1 0.00000 0.00000 0.00000 -0.08677 0.00000 + 248 14F-1 0.02460 0.05162 -0.20162 0.00000 -0.11574 + 249 14F+2 -0.04315 0.14210 0.10082 0.00000 -0.08395 + 250 14F-2 0.00000 0.00000 0.00000 0.25628 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.01481 0.00000 + 252 14F-3 -0.15678 -0.07815 -0.17323 0.00000 -0.22521 + 253 5 H 1S 0.00962 0.00621 -0.01099 0.00000 0.02711 + 254 2S 0.20219 -0.03864 0.07825 0.00000 0.09660 + 255 3S 5.47942 6.79963 -7.23080 0.00000 -4.34085 + 256 4S 2.76507 -65.69124 -12.27395 0.00000 -54.94725 + 257 5S -2.07129 2.87623 -0.25942 0.00000 5.17552 + 258 6PX 0.00000 0.00000 0.00000 -0.00215 0.00000 + 259 6PY 0.01651 0.01772 -0.00625 0.00000 0.01275 + 260 6PZ -0.00375 -0.01052 0.00987 0.00000 0.00124 + 261 7PX 0.00000 0.00000 0.00000 0.00510 0.00000 + 262 7PY -0.17438 -0.18084 0.08153 0.00000 -0.08759 + 263 7PZ 0.09079 0.08915 -0.09772 0.00000 -0.04893 + 264 8PX 0.00000 0.00000 0.00000 -0.68861 0.00000 + 265 8PY 0.98023 -3.24312 -0.47089 0.00000 2.11480 + 266 8PZ 0.19155 2.65818 -2.64080 0.00000 -0.98441 + 267 9PX 0.00000 0.00000 0.00000 -0.81290 0.00000 + 268 9PY 3.30746 7.16028 -4.42296 0.00000 8.62653 + 269 9PZ 0.82865 -1.15523 -7.71380 0.00000 -2.35823 + 270 10D 0 -0.00280 -0.00202 0.01212 0.00000 0.00085 + 271 10D+1 0.00000 0.00000 0.00000 0.00425 0.00000 + 272 10D-1 -0.00259 0.01007 -0.00077 0.00000 -0.00764 + 273 10D+2 -0.00901 0.00247 0.01163 0.00000 -0.00361 + 274 10D-2 0.00000 0.00000 0.00000 0.00027 0.00000 + 275 11D 0 0.04113 -0.01346 -0.19222 0.00000 -0.04032 + 276 11D+1 0.00000 0.00000 0.00000 -0.08188 0.00000 + 277 11D-1 -0.04948 -0.25252 0.13110 0.00000 0.11703 + 278 11D+2 0.08808 -0.17380 -0.07394 0.00000 -0.00797 + 279 11D-2 0.00000 0.00000 0.00000 0.08005 0.00000 + 280 12D 0 -1.05286 0.32306 -1.51864 0.00000 0.68488 + 281 12D+1 0.00000 0.00000 0.00000 -1.67244 0.00000 + 282 12D-1 -0.26640 -2.36836 0.82845 0.00000 1.46893 + 283 12D+2 1.64618 -1.65519 -2.05208 0.00000 -0.96378 + 284 12D-2 0.00000 0.00000 0.00000 0.35152 0.00000 + 285 13F 0 0.00589 -0.00413 -0.00367 0.00000 -0.00239 + 286 13F+1 0.00000 0.00000 0.00000 -0.00183 0.00000 + 287 13F-1 -0.00596 0.00074 0.00926 0.00000 0.00247 + 288 13F+2 -0.00009 -0.01060 0.00921 0.00000 -0.00004 + 289 13F-2 0.00000 0.00000 0.00000 0.00229 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.01456 0.00000 + 291 13F-3 -0.00489 0.00740 -0.00442 0.00000 -0.00501 + 292 14F 0 -0.19224 -0.07130 -0.02352 0.00000 0.17108 + 293 14F+1 0.00000 0.00000 0.00000 -0.08677 0.00000 + 294 14F-1 0.02460 -0.05162 0.20162 0.00000 0.11574 + 295 14F+2 -0.04315 -0.14210 -0.10082 0.00000 0.08395 + 296 14F-2 0.00000 0.00000 0.00000 0.25628 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.01481 0.00000 + 298 14F-3 -0.15678 0.07815 0.17323 0.00000 0.22521 + 299 6 H 1S 0.00962 -0.00621 -0.01099 0.00000 -0.02711 + 300 2S 0.20219 0.03864 0.07825 0.00000 -0.09660 + 301 3S 5.47942 -6.79963 -7.23080 0.00000 4.34085 + 302 4S 2.76507 65.69124 -12.27395 0.00000 54.94725 + 303 5S -2.07129 -2.87623 -0.25942 0.00000 -5.17552 + 304 6PX 0.00000 0.00000 0.00000 -0.00215 0.00000 + 305 6PY -0.01651 0.01772 0.00625 0.00000 0.01275 + 306 6PZ -0.00375 0.01052 0.00987 0.00000 -0.00124 + 307 7PX 0.00000 0.00000 0.00000 0.00510 0.00000 + 308 7PY 0.17438 -0.18084 -0.08153 0.00000 -0.08759 + 309 7PZ 0.09079 -0.08915 -0.09772 0.00000 0.04893 + 310 8PX 0.00000 0.00000 0.00000 -0.68861 0.00000 + 311 8PY -0.98023 -3.24312 0.47089 0.00000 2.11480 + 312 8PZ 0.19155 -2.65818 -2.64080 0.00000 0.98441 + 313 9PX 0.00000 0.00000 0.00000 -0.81290 0.00000 + 314 9PY -3.30746 7.16028 4.42296 0.00000 8.62653 + 315 9PZ 0.82865 1.15523 -7.71380 0.00000 2.35823 + 316 10D 0 -0.00280 0.00202 0.01212 0.00000 -0.00085 + 317 10D+1 0.00000 0.00000 0.00000 0.00425 0.00000 + 318 10D-1 0.00259 0.01007 0.00077 0.00000 -0.00764 + 319 10D+2 -0.00901 -0.00247 0.01163 0.00000 0.00361 + 320 10D-2 0.00000 0.00000 0.00000 -0.00027 0.00000 + 321 11D 0 0.04113 0.01346 -0.19222 0.00000 0.04032 + 322 11D+1 0.00000 0.00000 0.00000 -0.08188 0.00000 + 323 11D-1 0.04948 -0.25252 -0.13110 0.00000 0.11703 + 324 11D+2 0.08808 0.17380 -0.07394 0.00000 0.00797 + 325 11D-2 0.00000 0.00000 0.00000 -0.08005 0.00000 + 326 12D 0 -1.05286 -0.32306 -1.51864 0.00000 -0.68488 + 327 12D+1 0.00000 0.00000 0.00000 -1.67244 0.00000 + 328 12D-1 0.26640 -2.36836 -0.82845 0.00000 1.46893 + 329 12D+2 1.64618 1.65519 -2.05208 0.00000 0.96378 + 330 12D-2 0.00000 0.00000 0.00000 -0.35152 0.00000 + 331 13F 0 0.00589 0.00413 -0.00367 0.00000 0.00239 + 332 13F+1 0.00000 0.00000 0.00000 -0.00183 0.00000 + 333 13F-1 0.00596 0.00074 -0.00926 0.00000 0.00247 + 334 13F+2 -0.00009 0.01060 0.00921 0.00000 0.00004 + 335 13F-2 0.00000 0.00000 0.00000 -0.00229 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.01456 0.00000 + 337 13F-3 0.00489 0.00740 0.00442 0.00000 -0.00501 + 338 14F 0 -0.19224 0.07130 -0.02352 0.00000 -0.17108 + 339 14F+1 0.00000 0.00000 0.00000 -0.08677 0.00000 + 340 14F-1 -0.02460 -0.05162 -0.20162 0.00000 0.11574 + 341 14F+2 -0.04315 0.14210 -0.10082 0.00000 -0.08395 + 342 14F-2 0.00000 0.00000 0.00000 -0.25628 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.01481 0.00000 + 344 14F-3 0.15678 0.07815 -0.17323 0.00000 0.22521 + 81 82 83 84 85 + (B1U)--V (AU)--V (B3U)--V (AG)--V (B3G)--V + Eigenvalues -- 0.96732 0.98768 1.01174 1.02092 1.03328 + 1 1 C 1S 0.01703 0.00000 0.00000 -0.00574 0.00000 + 2 2S -0.03249 0.00000 0.00000 0.01246 0.00000 + 3 3S -0.83980 0.00000 0.00000 0.01530 0.00000 + 4 4S 13.13957 0.00000 0.00000 -6.13046 0.00000 + 5 5S 56.09164 0.00000 0.00000 10.11603 0.00000 + 6 6S -23.52771 0.00000 0.00000 1.96222 0.00000 + 7 7PX 0.00000 0.00000 -0.00736 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 -0.05011 + 9 7PZ -0.00794 0.00000 0.00000 0.04852 0.00000 + 10 8PX 0.00000 0.00000 0.08012 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.28731 + 12 8PZ 0.12763 0.00000 0.00000 -0.22736 0.00000 + 13 9PX 0.00000 0.00000 0.71524 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -5.33230 + 15 9PZ 0.90729 0.00000 0.00000 2.69153 0.00000 + 16 10PX 0.00000 0.00000 0.06152 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -61.17318 + 18 10PZ -48.04050 0.00000 0.00000 4.08723 0.00000 + 19 11PX 0.00000 0.00000 0.04519 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 1.62384 + 21 11PZ 2.20203 0.00000 0.00000 0.97485 0.00000 + 22 12D 0 -0.03016 0.00000 0.00000 -0.01036 0.00000 + 23 12D+1 0.00000 0.00000 0.01512 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00594 + 25 12D+2 0.00177 0.00000 0.00000 0.00289 0.00000 + 26 12D-2 0.00000 -0.03038 0.00000 0.00000 0.00000 + 27 13D 0 0.37066 0.00000 0.00000 0.07418 0.00000 + 28 13D+1 0.00000 0.00000 -0.01809 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.19168 + 30 13D+2 -0.21983 0.00000 0.00000 0.04034 0.00000 + 31 13D-2 0.00000 0.15838 0.00000 0.00000 0.00000 + 32 14D 0 4.79915 0.00000 0.00000 2.18513 0.00000 + 33 14D+1 0.00000 0.00000 1.64968 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -20.39855 + 35 14D+2 2.65293 0.00000 0.00000 0.84466 0.00000 + 36 14D-2 0.00000 3.75380 0.00000 0.00000 0.00000 + 37 15D 0 16.46446 0.00000 0.00000 -1.58275 0.00000 + 38 15D+1 0.00000 0.00000 0.78941 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -11.05038 + 40 15D+2 16.14248 0.00000 0.00000 -1.29163 0.00000 + 41 15D-2 0.00000 9.36347 0.00000 0.00000 0.00000 + 42 16F 0 -0.01685 0.00000 0.00000 -0.00546 0.00000 + 43 16F+1 0.00000 0.00000 -0.00669 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00436 + 45 16F+2 -0.01405 0.00000 0.00000 0.01911 0.00000 + 46 16F-2 0.00000 -0.00429 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00777 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00846 + 49 17F 0 -0.29704 0.00000 0.00000 -0.03243 0.00000 + 50 17F+1 0.00000 0.00000 0.09601 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.39886 + 52 17F+2 -0.19191 0.00000 0.00000 -0.34449 0.00000 + 53 17F-2 0.00000 0.11932 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.01720 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.18807 + 56 18F 0 -0.34272 0.00000 0.00000 -1.26346 0.00000 + 57 18F+1 0.00000 0.00000 0.94304 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 1.83701 + 59 18F+2 0.55553 0.00000 0.00000 0.35326 0.00000 + 60 18F-2 0.00000 -3.13916 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 1.82877 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 1.42906 + 63 19G 0 0.01149 0.00000 0.00000 -0.02596 0.00000 + 64 19G+1 0.00000 0.00000 -0.01789 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.01217 + 66 19G+2 -0.02460 0.00000 0.00000 -0.01646 0.00000 + 67 19G-2 0.00000 -0.01424 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.02852 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.01213 + 70 19G+4 0.00676 0.00000 0.00000 0.01966 0.00000 + 71 19G-4 0.00000 -0.02082 0.00000 0.00000 0.00000 + 72 20G 0 -0.12483 0.00000 0.00000 -0.17226 0.00000 + 73 20G+1 0.00000 0.00000 0.19772 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.43826 + 75 20G+2 -0.07287 0.00000 0.00000 -0.25470 0.00000 + 76 20G-2 0.00000 0.26154 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.10413 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.37606 + 79 20G+4 -0.13743 0.00000 0.00000 -0.13402 0.00000 + 80 20G-4 0.00000 0.03842 0.00000 0.00000 0.00000 + 81 2 C 1S -0.01703 0.00000 0.00000 -0.00574 0.00000 + 82 2S 0.03249 0.00000 0.00000 0.01246 0.00000 + 83 3S 0.83980 0.00000 0.00000 0.01530 0.00000 + 84 4S -13.13957 0.00000 0.00000 -6.13046 0.00000 + 85 5S -56.09164 0.00000 0.00000 10.11603 0.00000 + 86 6S 23.52771 0.00000 0.00000 1.96222 0.00000 + 87 7PX 0.00000 0.00000 -0.00736 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.05011 + 89 7PZ -0.00794 0.00000 0.00000 -0.04852 0.00000 + 90 8PX 0.00000 0.00000 0.08012 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.28731 + 92 8PZ 0.12763 0.00000 0.00000 0.22736 0.00000 + 93 9PX 0.00000 0.00000 0.71524 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 5.33230 + 95 9PZ 0.90729 0.00000 0.00000 -2.69153 0.00000 + 96 10PX 0.00000 0.00000 0.06152 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 61.17318 + 98 10PZ -48.04050 0.00000 0.00000 -4.08723 0.00000 + 99 11PX 0.00000 0.00000 0.04519 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -1.62384 + 101 11PZ 2.20203 0.00000 0.00000 -0.97485 0.00000 + 102 12D 0 0.03016 0.00000 0.00000 -0.01036 0.00000 + 103 12D+1 0.00000 0.00000 -0.01512 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00594 + 105 12D+2 -0.00177 0.00000 0.00000 0.00289 0.00000 + 106 12D-2 0.00000 0.03038 0.00000 0.00000 0.00000 + 107 13D 0 -0.37066 0.00000 0.00000 0.07418 0.00000 + 108 13D+1 0.00000 0.00000 0.01809 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.19168 + 110 13D+2 0.21983 0.00000 0.00000 0.04034 0.00000 + 111 13D-2 0.00000 -0.15838 0.00000 0.00000 0.00000 + 112 14D 0 -4.79915 0.00000 0.00000 2.18513 0.00000 + 113 14D+1 0.00000 0.00000 -1.64968 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -20.39855 + 115 14D+2 -2.65293 0.00000 0.00000 0.84466 0.00000 + 116 14D-2 0.00000 -3.75380 0.00000 0.00000 0.00000 + 117 15D 0 -16.46446 0.00000 0.00000 -1.58275 0.00000 + 118 15D+1 0.00000 0.00000 -0.78941 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 -11.05038 + 120 15D+2 -16.14248 0.00000 0.00000 -1.29163 0.00000 + 121 15D-2 0.00000 -9.36347 0.00000 0.00000 0.00000 + 122 16F 0 -0.01685 0.00000 0.00000 0.00546 0.00000 + 123 16F+1 0.00000 0.00000 -0.00669 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00436 + 125 16F+2 -0.01405 0.00000 0.00000 -0.01911 0.00000 + 126 16F-2 0.00000 -0.00429 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00777 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00846 + 129 17F 0 -0.29704 0.00000 0.00000 0.03243 0.00000 + 130 17F+1 0.00000 0.00000 0.09601 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.39886 + 132 17F+2 -0.19191 0.00000 0.00000 0.34449 0.00000 + 133 17F-2 0.00000 0.11932 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.01720 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 -0.18807 + 136 18F 0 -0.34272 0.00000 0.00000 1.26346 0.00000 + 137 18F+1 0.00000 0.00000 0.94304 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -1.83701 + 139 18F+2 0.55553 0.00000 0.00000 -0.35326 0.00000 + 140 18F-2 0.00000 -3.13916 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 1.82877 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 -1.42906 + 143 19G 0 -0.01149 0.00000 0.00000 -0.02596 0.00000 + 144 19G+1 0.00000 0.00000 0.01789 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.01217 + 146 19G+2 0.02460 0.00000 0.00000 -0.01646 0.00000 + 147 19G-2 0.00000 0.01424 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.02852 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.01213 + 150 19G+4 -0.00676 0.00000 0.00000 0.01966 0.00000 + 151 19G-4 0.00000 0.02082 0.00000 0.00000 0.00000 + 152 20G 0 0.12483 0.00000 0.00000 -0.17226 0.00000 + 153 20G+1 0.00000 0.00000 -0.19772 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.43826 + 155 20G+2 0.07287 0.00000 0.00000 -0.25470 0.00000 + 156 20G-2 0.00000 -0.26154 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -0.10413 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.37606 + 159 20G+4 0.13743 0.00000 0.00000 -0.13402 0.00000 + 160 20G-4 0.00000 -0.03842 0.00000 0.00000 0.00000 + 161 3 H 1S 0.01661 0.00000 0.00000 -0.00678 0.00571 + 162 2S 0.05925 0.00000 0.00000 -0.33974 0.56911 + 163 3S -0.30761 0.00000 0.00000 -1.45084 24.54785 + 164 4S 36.70989 0.00000 0.00000 -3.53967 68.39246 + 165 5S -0.10578 0.00000 0.00000 -0.19673 -0.34925 + 166 6PX 0.00000 -0.00546 0.00503 0.00000 0.00000 + 167 6PY -0.01155 0.00000 0.00000 -0.00350 0.01192 + 168 6PZ -0.00176 0.00000 0.00000 -0.00164 0.01489 + 169 7PX 0.00000 -0.00322 -0.00958 0.00000 0.00000 + 170 7PY 0.11167 0.00000 0.00000 0.16511 -0.21992 + 171 7PZ 0.04236 0.00000 0.00000 0.01593 -0.21020 + 172 8PX 0.00000 -0.85379 0.41236 0.00000 0.00000 + 173 8PY 2.52607 0.00000 0.00000 0.48937 -4.17921 + 174 8PZ -0.34038 0.00000 0.00000 -1.73100 -1.11048 + 175 9PX 0.00000 -7.22761 -0.22989 0.00000 0.00000 + 176 9PY 6.41206 0.00000 0.00000 -0.71136 -9.58426 + 177 9PZ -9.88737 0.00000 0.00000 -0.31856 -3.77046 + 178 10D 0 -0.01027 0.00000 0.00000 -0.00495 0.01299 + 179 10D+1 0.00000 -0.00310 0.00536 0.00000 0.00000 + 180 10D-1 0.00444 0.00000 0.00000 -0.01024 0.00747 + 181 10D+2 -0.00813 0.00000 0.00000 0.00644 -0.00532 + 182 10D-2 0.00000 -0.00403 -0.00298 0.00000 0.00000 + 183 11D 0 0.17803 0.00000 0.00000 0.16457 -0.12697 + 184 11D+1 0.00000 0.03890 -0.03175 0.00000 0.00000 + 185 11D-1 -0.13478 0.00000 0.00000 0.10362 -0.01320 + 186 11D+2 0.18168 0.00000 0.00000 0.00856 0.03288 + 187 11D-2 0.00000 0.12765 0.03890 0.00000 0.00000 + 188 12D 0 2.90653 0.00000 0.00000 1.37380 -2.80441 + 189 12D+1 0.00000 1.68651 -1.11909 0.00000 0.00000 + 190 12D-1 -1.24498 0.00000 0.00000 1.02492 -0.78246 + 191 12D+2 2.19818 0.00000 0.00000 -0.47383 1.49944 + 192 12D-2 0.00000 1.68172 1.34251 0.00000 0.00000 + 193 13F 0 -0.00494 0.00000 0.00000 -0.00348 -0.00693 + 194 13F+1 0.00000 0.00623 -0.00845 0.00000 0.00000 + 195 13F-1 -0.00338 0.00000 0.00000 -0.01087 0.00034 + 196 13F+2 -0.00617 0.00000 0.00000 0.00327 -0.00830 + 197 13F-2 0.00000 -0.00256 -0.00313 0.00000 0.00000 + 198 13F+3 0.00000 0.00691 -0.00210 0.00000 0.00000 + 199 13F-3 -0.00549 0.00000 0.00000 -0.00255 0.00341 + 200 14F 0 -0.31064 0.00000 0.00000 -0.01683 0.26200 + 201 14F+1 0.00000 -0.06363 0.14467 0.00000 0.00000 + 202 14F-1 -0.16638 0.00000 0.00000 -0.10378 0.13133 + 203 14F+2 -0.18359 0.00000 0.00000 0.12433 -0.09876 + 204 14F-2 0.00000 -0.16511 0.05839 0.00000 0.00000 + 205 14F+3 0.00000 0.22244 0.25804 0.00000 0.00000 + 206 14F-3 -0.09616 0.00000 0.00000 0.13201 -0.29775 + 207 4 H 1S 0.01661 0.00000 0.00000 -0.00678 -0.00571 + 208 2S 0.05925 0.00000 0.00000 -0.33974 -0.56911 + 209 3S -0.30761 0.00000 0.00000 -1.45084 -24.54785 + 210 4S 36.70989 0.00000 0.00000 -3.53967 -68.39246 + 211 5S -0.10578 0.00000 0.00000 -0.19673 0.34925 + 212 6PX 0.00000 0.00546 0.00503 0.00000 0.00000 + 213 6PY 0.01155 0.00000 0.00000 0.00350 0.01192 + 214 6PZ -0.00176 0.00000 0.00000 -0.00164 -0.01489 + 215 7PX 0.00000 0.00322 -0.00958 0.00000 0.00000 + 216 7PY -0.11167 0.00000 0.00000 -0.16511 -0.21992 + 217 7PZ 0.04236 0.00000 0.00000 0.01593 0.21020 + 218 8PX 0.00000 0.85379 0.41236 0.00000 0.00000 + 219 8PY -2.52607 0.00000 0.00000 -0.48937 -4.17921 + 220 8PZ -0.34038 0.00000 0.00000 -1.73100 1.11048 + 221 9PX 0.00000 7.22761 -0.22989 0.00000 0.00000 + 222 9PY -6.41206 0.00000 0.00000 0.71136 -9.58426 + 223 9PZ -9.88737 0.00000 0.00000 -0.31856 3.77046 + 224 10D 0 -0.01027 0.00000 0.00000 -0.00495 -0.01299 + 225 10D+1 0.00000 0.00310 0.00536 0.00000 0.00000 + 226 10D-1 -0.00444 0.00000 0.00000 0.01024 0.00747 + 227 10D+2 -0.00813 0.00000 0.00000 0.00644 0.00532 + 228 10D-2 0.00000 -0.00403 0.00298 0.00000 0.00000 + 229 11D 0 0.17803 0.00000 0.00000 0.16457 0.12697 + 230 11D+1 0.00000 -0.03890 -0.03175 0.00000 0.00000 + 231 11D-1 0.13478 0.00000 0.00000 -0.10362 -0.01320 + 232 11D+2 0.18168 0.00000 0.00000 0.00856 -0.03288 + 233 11D-2 0.00000 0.12765 -0.03890 0.00000 0.00000 + 234 12D 0 2.90653 0.00000 0.00000 1.37380 2.80441 + 235 12D+1 0.00000 -1.68651 -1.11909 0.00000 0.00000 + 236 12D-1 1.24498 0.00000 0.00000 -1.02492 -0.78246 + 237 12D+2 2.19818 0.00000 0.00000 -0.47383 -1.49944 + 238 12D-2 0.00000 1.68172 -1.34251 0.00000 0.00000 + 239 13F 0 -0.00494 0.00000 0.00000 -0.00348 0.00693 + 240 13F+1 0.00000 -0.00623 -0.00845 0.00000 0.00000 + 241 13F-1 0.00338 0.00000 0.00000 0.01087 0.00034 + 242 13F+2 -0.00617 0.00000 0.00000 0.00327 0.00830 + 243 13F-2 0.00000 -0.00256 0.00313 0.00000 0.00000 + 244 13F+3 0.00000 -0.00691 -0.00210 0.00000 0.00000 + 245 13F-3 0.00549 0.00000 0.00000 0.00255 0.00341 + 246 14F 0 -0.31064 0.00000 0.00000 -0.01683 -0.26200 + 247 14F+1 0.00000 0.06363 0.14467 0.00000 0.00000 + 248 14F-1 0.16638 0.00000 0.00000 0.10378 0.13133 + 249 14F+2 -0.18359 0.00000 0.00000 0.12433 0.09876 + 250 14F-2 0.00000 -0.16511 -0.05839 0.00000 0.00000 + 251 14F+3 0.00000 -0.22244 0.25804 0.00000 0.00000 + 252 14F-3 0.09616 0.00000 0.00000 -0.13201 -0.29775 + 253 5 H 1S -0.01661 0.00000 0.00000 -0.00678 -0.00571 + 254 2S -0.05925 0.00000 0.00000 -0.33974 -0.56911 + 255 3S 0.30761 0.00000 0.00000 -1.45084 -24.54785 + 256 4S -36.70989 0.00000 0.00000 -3.53967 -68.39246 + 257 5S 0.10578 0.00000 0.00000 -0.19673 0.34925 + 258 6PX 0.00000 0.00546 0.00503 0.00000 0.00000 + 259 6PY 0.01155 0.00000 0.00000 -0.00350 -0.01192 + 260 6PZ -0.00176 0.00000 0.00000 0.00164 0.01489 + 261 7PX 0.00000 0.00322 -0.00958 0.00000 0.00000 + 262 7PY -0.11167 0.00000 0.00000 0.16511 0.21992 + 263 7PZ 0.04236 0.00000 0.00000 -0.01593 -0.21020 + 264 8PX 0.00000 0.85379 0.41236 0.00000 0.00000 + 265 8PY -2.52607 0.00000 0.00000 0.48937 4.17921 + 266 8PZ -0.34038 0.00000 0.00000 1.73100 -1.11048 + 267 9PX 0.00000 7.22761 -0.22989 0.00000 0.00000 + 268 9PY -6.41206 0.00000 0.00000 -0.71136 9.58426 + 269 9PZ -9.88737 0.00000 0.00000 0.31856 -3.77046 + 270 10D 0 0.01027 0.00000 0.00000 -0.00495 -0.01299 + 271 10D+1 0.00000 -0.00310 -0.00536 0.00000 0.00000 + 272 10D-1 0.00444 0.00000 0.00000 0.01024 0.00747 + 273 10D+2 0.00813 0.00000 0.00000 0.00644 0.00532 + 274 10D-2 0.00000 0.00403 -0.00298 0.00000 0.00000 + 275 11D 0 -0.17803 0.00000 0.00000 0.16457 0.12697 + 276 11D+1 0.00000 0.03890 0.03175 0.00000 0.00000 + 277 11D-1 -0.13478 0.00000 0.00000 -0.10362 -0.01320 + 278 11D+2 -0.18168 0.00000 0.00000 0.00856 -0.03288 + 279 11D-2 0.00000 -0.12765 0.03890 0.00000 0.00000 + 280 12D 0 -2.90653 0.00000 0.00000 1.37380 2.80441 + 281 12D+1 0.00000 1.68651 1.11909 0.00000 0.00000 + 282 12D-1 -1.24498 0.00000 0.00000 -1.02492 -0.78246 + 283 12D+2 -2.19818 0.00000 0.00000 -0.47383 -1.49944 + 284 12D-2 0.00000 -1.68172 1.34251 0.00000 0.00000 + 285 13F 0 -0.00494 0.00000 0.00000 0.00348 -0.00693 + 286 13F+1 0.00000 -0.00623 -0.00845 0.00000 0.00000 + 287 13F-1 0.00338 0.00000 0.00000 -0.01087 -0.00034 + 288 13F+2 -0.00617 0.00000 0.00000 -0.00327 -0.00830 + 289 13F-2 0.00000 -0.00256 0.00313 0.00000 0.00000 + 290 13F+3 0.00000 -0.00691 -0.00210 0.00000 0.00000 + 291 13F-3 0.00549 0.00000 0.00000 -0.00255 -0.00341 + 292 14F 0 -0.31064 0.00000 0.00000 0.01683 0.26200 + 293 14F+1 0.00000 0.06363 0.14467 0.00000 0.00000 + 294 14F-1 0.16638 0.00000 0.00000 -0.10378 -0.13133 + 295 14F+2 -0.18359 0.00000 0.00000 -0.12433 -0.09876 + 296 14F-2 0.00000 -0.16511 -0.05839 0.00000 0.00000 + 297 14F+3 0.00000 -0.22244 0.25804 0.00000 0.00000 + 298 14F-3 0.09616 0.00000 0.00000 0.13201 0.29775 + 299 6 H 1S -0.01661 0.00000 0.00000 -0.00678 0.00571 + 300 2S -0.05925 0.00000 0.00000 -0.33974 0.56911 + 301 3S 0.30761 0.00000 0.00000 -1.45084 24.54785 + 302 4S -36.70989 0.00000 0.00000 -3.53967 68.39246 + 303 5S 0.10578 0.00000 0.00000 -0.19673 -0.34925 + 304 6PX 0.00000 -0.00546 0.00503 0.00000 0.00000 + 305 6PY -0.01155 0.00000 0.00000 0.00350 -0.01192 + 306 6PZ -0.00176 0.00000 0.00000 0.00164 -0.01489 + 307 7PX 0.00000 -0.00322 -0.00958 0.00000 0.00000 + 308 7PY 0.11167 0.00000 0.00000 -0.16511 0.21992 + 309 7PZ 0.04236 0.00000 0.00000 -0.01593 0.21020 + 310 8PX 0.00000 -0.85379 0.41236 0.00000 0.00000 + 311 8PY 2.52607 0.00000 0.00000 -0.48937 4.17921 + 312 8PZ -0.34038 0.00000 0.00000 1.73100 1.11048 + 313 9PX 0.00000 -7.22761 -0.22989 0.00000 0.00000 + 314 9PY 6.41206 0.00000 0.00000 0.71136 9.58426 + 315 9PZ -9.88737 0.00000 0.00000 0.31856 3.77046 + 316 10D 0 0.01027 0.00000 0.00000 -0.00495 0.01299 + 317 10D+1 0.00000 0.00310 -0.00536 0.00000 0.00000 + 318 10D-1 -0.00444 0.00000 0.00000 -0.01024 0.00747 + 319 10D+2 0.00813 0.00000 0.00000 0.00644 -0.00532 + 320 10D-2 0.00000 0.00403 0.00298 0.00000 0.00000 + 321 11D 0 -0.17803 0.00000 0.00000 0.16457 -0.12697 + 322 11D+1 0.00000 -0.03890 0.03175 0.00000 0.00000 + 323 11D-1 0.13478 0.00000 0.00000 0.10362 -0.01320 + 324 11D+2 -0.18168 0.00000 0.00000 0.00856 0.03288 + 325 11D-2 0.00000 -0.12765 -0.03890 0.00000 0.00000 + 326 12D 0 -2.90653 0.00000 0.00000 1.37380 -2.80441 + 327 12D+1 0.00000 -1.68651 1.11909 0.00000 0.00000 + 328 12D-1 1.24498 0.00000 0.00000 1.02492 -0.78246 + 329 12D+2 -2.19818 0.00000 0.00000 -0.47383 1.49944 + 330 12D-2 0.00000 -1.68172 -1.34251 0.00000 0.00000 + 331 13F 0 -0.00494 0.00000 0.00000 0.00348 0.00693 + 332 13F+1 0.00000 0.00623 -0.00845 0.00000 0.00000 + 333 13F-1 -0.00338 0.00000 0.00000 0.01087 -0.00034 + 334 13F+2 -0.00617 0.00000 0.00000 -0.00327 0.00830 + 335 13F-2 0.00000 -0.00256 -0.00313 0.00000 0.00000 + 336 13F+3 0.00000 0.00691 -0.00210 0.00000 0.00000 + 337 13F-3 -0.00549 0.00000 0.00000 0.00255 -0.00341 + 338 14F 0 -0.31064 0.00000 0.00000 0.01683 -0.26200 + 339 14F+1 0.00000 -0.06363 0.14467 0.00000 0.00000 + 340 14F-1 -0.16638 0.00000 0.00000 0.10378 -0.13133 + 341 14F+2 -0.18359 0.00000 0.00000 -0.12433 0.09876 + 342 14F-2 0.00000 -0.16511 0.05839 0.00000 0.00000 + 343 14F+3 0.00000 0.22244 0.25804 0.00000 0.00000 + 344 14F-3 -0.09616 0.00000 0.00000 -0.13201 0.29775 + 86 87 88 89 90 + (AG)--V (B2U)--V (B3G)--V (B2G)--V (B2U)--V + Eigenvalues -- 1.04706 1.08034 1.12633 1.13159 1.18014 + 1 1 C 1S 0.01922 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.02945 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.15852 0.00000 0.00000 0.00000 0.00000 + 4 4S 4.99052 0.00000 0.00000 0.00000 0.00000 + 5 5S -4.45868 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.84832 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.07126 0.00000 + 8 7PY 0.00000 0.03047 0.05168 0.00000 -0.05603 + 9 7PZ 0.07026 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 -0.13266 0.00000 + 11 8PY 0.00000 -0.07824 0.03757 0.00000 -0.08467 + 12 8PZ -0.19045 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 3.86286 0.00000 + 14 9PY 0.00000 1.41850 -3.72858 0.00000 -4.73514 + 15 9PZ -1.16981 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 6.89681 0.00000 + 17 10PY 0.00000 8.83400 16.58327 0.00000 -32.04429 + 18 10PZ 7.67304 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.29410 0.00000 + 20 11PY 0.00000 0.92771 2.41828 0.00000 -1.13514 + 21 11PZ 1.14615 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.01672 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.01453 0.00000 + 24 12D-1 0.00000 -0.00178 0.01954 0.00000 0.01875 + 25 12D+2 0.01195 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.10357 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 -0.07570 0.00000 + 29 13D-1 0.00000 0.03321 -0.40253 0.00000 -0.13275 + 30 13D+2 -0.04611 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -2.45542 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 -2.04945 0.00000 + 34 14D-1 0.00000 2.17662 -20.94838 0.00000 -6.40118 + 35 14D+2 0.69768 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -1.65617 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 -1.01919 0.00000 + 39 15D-1 0.00000 3.80906 0.63475 0.00000 -0.01522 + 40 15D+2 -0.25345 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00312 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00313 0.00000 + 44 16F-1 0.00000 -0.00130 -0.00750 0.00000 -0.01351 + 45 16F+2 -0.00750 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 -0.01905 0.00000 + 48 16F-3 0.00000 0.01183 0.00668 0.00000 0.01401 + 49 17F 0 0.10389 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.29128 0.00000 + 51 17F-1 0.00000 -0.16244 -0.01215 0.00000 0.13025 + 52 17F+2 -0.02234 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.05087 0.00000 + 55 17F-3 0.00000 -0.18875 0.17160 0.00000 0.21946 + 56 18F 0 3.48298 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 3.31792 0.00000 + 58 18F-1 0.00000 3.87026 7.47611 0.00000 -7.70001 + 59 18F+2 1.06586 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.70912 0.00000 + 62 18F-3 0.00000 1.91289 5.50166 0.00000 1.52413 + 63 19G 0 -0.02230 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 -0.01226 0.00000 + 65 19G-1 0.00000 -0.01073 0.00034 0.00000 0.02881 + 66 19G+2 -0.00715 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 -0.00705 0.00000 + 69 19G-3 0.00000 -0.03505 0.01830 0.00000 0.00173 + 70 19G+4 0.00293 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.06047 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -0.11565 0.00000 + 74 20G-1 0.00000 -0.18291 -0.13147 0.00000 -0.06483 + 75 20G+2 -0.01161 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 -0.17122 0.00000 + 78 20G-3 0.00000 0.04859 -0.05323 0.00000 0.09298 + 79 20G+4 0.01905 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.01922 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.02945 0.00000 0.00000 0.00000 0.00000 + 83 3S -0.15852 0.00000 0.00000 0.00000 0.00000 + 84 4S 4.99052 0.00000 0.00000 0.00000 0.00000 + 85 5S -4.45868 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.84832 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.07126 0.00000 + 88 7PY 0.00000 0.03047 -0.05168 0.00000 -0.05603 + 89 7PZ -0.07026 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.13266 0.00000 + 91 8PY 0.00000 -0.07824 -0.03757 0.00000 -0.08467 + 92 8PZ 0.19045 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -3.86286 0.00000 + 94 9PY 0.00000 1.41850 3.72858 0.00000 -4.73514 + 95 9PZ 1.16981 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -6.89681 0.00000 + 97 10PY 0.00000 8.83400 -16.58327 0.00000 -32.04429 + 98 10PZ -7.67304 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -0.29410 0.00000 + 100 11PY 0.00000 0.92771 -2.41828 0.00000 -1.13514 + 101 11PZ -1.14615 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 -0.01672 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.01453 0.00000 + 104 12D-1 0.00000 0.00178 0.01954 0.00000 -0.01875 + 105 12D+2 0.01195 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.10357 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.07570 0.00000 + 109 13D-1 0.00000 -0.03321 -0.40253 0.00000 0.13275 + 110 13D+2 -0.04611 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -2.45542 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -2.04945 0.00000 + 114 14D-1 0.00000 -2.17662 -20.94838 0.00000 6.40118 + 115 14D+2 0.69768 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -1.65617 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -1.01919 0.00000 + 119 15D-1 0.00000 -3.80906 0.63475 0.00000 0.01522 + 120 15D+2 -0.25345 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00312 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.00313 0.00000 + 124 16F-1 0.00000 -0.00130 0.00750 0.00000 -0.01351 + 125 16F+2 0.00750 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.01905 0.00000 + 128 16F-3 0.00000 0.01183 -0.00668 0.00000 0.01401 + 129 17F 0 -0.10389 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.29128 0.00000 + 131 17F-1 0.00000 -0.16244 0.01215 0.00000 0.13025 + 132 17F+2 0.02234 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 -0.05087 0.00000 + 135 17F-3 0.00000 -0.18875 -0.17160 0.00000 0.21946 + 136 18F 0 -3.48298 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 -3.31792 0.00000 + 138 18F-1 0.00000 3.87026 -7.47611 0.00000 -7.70001 + 139 18F+2 -1.06586 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 -0.70912 0.00000 + 142 18F-3 0.00000 1.91289 -5.50166 0.00000 1.52413 + 143 19G 0 -0.02230 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 -0.01226 0.00000 + 145 19G-1 0.00000 0.01073 0.00034 0.00000 -0.02881 + 146 19G+2 -0.00715 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 -0.00705 0.00000 + 149 19G-3 0.00000 0.03505 0.01830 0.00000 -0.00173 + 150 19G+4 0.00293 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.06047 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 -0.11565 0.00000 + 154 20G-1 0.00000 0.18291 -0.13147 0.00000 0.06483 + 155 20G+2 -0.01161 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 -0.17122 0.00000 + 158 20G-3 0.00000 -0.04859 -0.05323 0.00000 -0.09298 + 159 20G+4 0.01905 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00559 0.00156 -0.01110 0.00000 0.01982 + 162 2S -0.16945 -0.15647 -0.23899 0.00000 -0.01096 + 163 3S 3.33287 -3.66370 23.35672 0.00000 15.43663 + 164 4S -0.86511 -7.23446 -14.38359 0.00000 34.71671 + 165 5S -0.18038 -0.78291 -1.57041 0.00000 1.28507 + 166 6PX 0.00000 0.00000 0.00000 0.01728 0.00000 + 167 6PY 0.00402 -0.00125 0.01261 0.00000 0.01252 + 168 6PZ -0.00264 -0.01296 -0.00281 0.00000 0.02241 + 169 7PX 0.00000 0.00000 0.00000 -0.11142 0.00000 + 170 7PY 0.02826 0.05057 -0.15537 0.00000 -0.11885 + 171 7PZ 0.02211 0.16496 0.01937 0.00000 -0.19868 + 172 8PX 0.00000 0.00000 0.00000 0.05814 0.00000 + 173 8PY -0.24222 0.81477 -5.27659 0.00000 -3.69699 + 174 8PZ -0.37312 -0.72149 -4.89366 0.00000 0.35006 + 175 9PX 0.00000 0.00000 0.00000 -0.19703 0.00000 + 176 9PY -0.41668 -0.17569 0.18866 0.00000 -5.59303 + 177 9PZ -0.61446 -0.40165 2.88510 0.00000 -5.28932 + 178 10D 0 0.00768 0.00184 0.00771 0.00000 -0.00632 + 179 10D+1 0.00000 0.00000 0.00000 -0.00041 0.00000 + 180 10D-1 -0.00449 -0.00341 -0.00076 0.00000 0.00182 + 181 10D+2 0.00157 0.00900 0.00470 0.00000 -0.00058 + 182 10D-2 0.00000 0.00000 0.00000 -0.00648 0.00000 + 183 11D 0 -0.01826 -0.06689 -0.07912 0.00000 0.07844 + 184 11D+1 0.00000 0.00000 0.00000 0.02290 0.00000 + 185 11D-1 0.03070 -0.04443 0.14510 0.00000 0.11151 + 186 11D+2 0.01239 -0.08119 -0.17601 0.00000 -0.05922 + 187 11D-2 0.00000 0.00000 0.00000 0.09331 0.00000 + 188 12D 0 -0.90063 -0.54550 -1.82241 0.00000 1.44006 + 189 12D+1 0.00000 0.00000 0.00000 -1.62535 0.00000 + 190 12D-1 0.93479 -1.19112 -0.70574 0.00000 -0.48510 + 191 12D+2 -0.02068 -2.20742 -2.72547 0.00000 0.07598 + 192 12D-2 0.00000 0.00000 0.00000 0.74210 0.00000 + 193 13F 0 -0.00470 0.00690 0.00106 0.00000 0.00968 + 194 13F+1 0.00000 0.00000 0.00000 -0.00040 0.00000 + 195 13F-1 -0.00879 -0.00190 -0.01006 0.00000 -0.00383 + 196 13F+2 -0.00061 0.00449 0.01360 0.00000 0.00255 + 197 13F-2 0.00000 0.00000 0.00000 -0.00612 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 -0.00136 0.00000 + 199 13F-3 -0.00044 -0.00610 0.00152 0.00000 0.00402 + 200 14F 0 0.14190 -0.07284 0.05183 0.00000 -0.24043 + 201 14F+1 0.00000 0.00000 0.00000 0.14650 0.00000 + 202 14F-1 0.02596 0.30177 0.36917 0.00000 -0.24372 + 203 14F+2 0.09683 -0.05722 -0.08750 0.00000 0.07131 + 204 14F-2 0.00000 0.00000 0.00000 0.07385 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.13983 0.00000 + 206 14F-3 0.02655 0.36243 0.21332 0.00000 -0.12887 + 207 4 H 1S -0.00559 -0.00156 0.01110 0.00000 -0.01982 + 208 2S -0.16945 0.15647 0.23899 0.00000 0.01096 + 209 3S 3.33287 3.66370 -23.35672 0.00000 -15.43663 + 210 4S -0.86511 7.23446 14.38359 0.00000 -34.71671 + 211 5S -0.18038 0.78291 1.57041 0.00000 -1.28507 + 212 6PX 0.00000 0.00000 0.00000 0.01728 0.00000 + 213 6PY -0.00402 -0.00125 0.01261 0.00000 0.01252 + 214 6PZ -0.00264 0.01296 0.00281 0.00000 -0.02241 + 215 7PX 0.00000 0.00000 0.00000 -0.11142 0.00000 + 216 7PY -0.02826 0.05057 -0.15537 0.00000 -0.11885 + 217 7PZ 0.02211 -0.16496 -0.01937 0.00000 0.19868 + 218 8PX 0.00000 0.00000 0.00000 0.05814 0.00000 + 219 8PY 0.24222 0.81477 -5.27659 0.00000 -3.69699 + 220 8PZ -0.37312 0.72149 4.89366 0.00000 -0.35006 + 221 9PX 0.00000 0.00000 0.00000 -0.19703 0.00000 + 222 9PY 0.41668 -0.17569 0.18866 0.00000 -5.59303 + 223 9PZ -0.61446 0.40165 -2.88510 0.00000 5.28932 + 224 10D 0 0.00768 -0.00184 -0.00771 0.00000 0.00632 + 225 10D+1 0.00000 0.00000 0.00000 -0.00041 0.00000 + 226 10D-1 0.00449 -0.00341 -0.00076 0.00000 0.00182 + 227 10D+2 0.00157 -0.00900 -0.00470 0.00000 0.00058 + 228 10D-2 0.00000 0.00000 0.00000 0.00648 0.00000 + 229 11D 0 -0.01826 0.06689 0.07912 0.00000 -0.07844 + 230 11D+1 0.00000 0.00000 0.00000 0.02290 0.00000 + 231 11D-1 -0.03070 -0.04443 0.14510 0.00000 0.11151 + 232 11D+2 0.01239 0.08119 0.17601 0.00000 0.05922 + 233 11D-2 0.00000 0.00000 0.00000 -0.09331 0.00000 + 234 12D 0 -0.90063 0.54550 1.82241 0.00000 -1.44006 + 235 12D+1 0.00000 0.00000 0.00000 -1.62535 0.00000 + 236 12D-1 -0.93479 -1.19112 -0.70574 0.00000 -0.48510 + 237 12D+2 -0.02068 2.20742 2.72547 0.00000 -0.07598 + 238 12D-2 0.00000 0.00000 0.00000 -0.74210 0.00000 + 239 13F 0 -0.00470 -0.00690 -0.00106 0.00000 -0.00968 + 240 13F+1 0.00000 0.00000 0.00000 -0.00040 0.00000 + 241 13F-1 0.00879 -0.00190 -0.01006 0.00000 -0.00383 + 242 13F+2 -0.00061 -0.00449 -0.01360 0.00000 -0.00255 + 243 13F-2 0.00000 0.00000 0.00000 0.00612 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 -0.00136 0.00000 + 245 13F-3 0.00044 -0.00610 0.00152 0.00000 0.00402 + 246 14F 0 0.14190 0.07284 -0.05183 0.00000 0.24043 + 247 14F+1 0.00000 0.00000 0.00000 0.14650 0.00000 + 248 14F-1 -0.02596 0.30177 0.36917 0.00000 -0.24372 + 249 14F+2 0.09683 0.05722 0.08750 0.00000 -0.07131 + 250 14F-2 0.00000 0.00000 0.00000 -0.07385 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.13983 0.00000 + 252 14F-3 -0.02655 0.36243 0.21332 0.00000 -0.12887 + 253 5 H 1S -0.00559 0.00156 0.01110 0.00000 0.01982 + 254 2S -0.16945 -0.15647 0.23899 0.00000 -0.01096 + 255 3S 3.33287 -3.66370 -23.35672 0.00000 15.43663 + 256 4S -0.86511 -7.23446 14.38359 0.00000 34.71671 + 257 5S -0.18038 -0.78291 1.57041 0.00000 1.28507 + 258 6PX 0.00000 0.00000 0.00000 -0.01728 0.00000 + 259 6PY 0.00402 -0.00125 -0.01261 0.00000 0.01252 + 260 6PZ 0.00264 0.01296 -0.00281 0.00000 -0.02241 + 261 7PX 0.00000 0.00000 0.00000 0.11142 0.00000 + 262 7PY 0.02826 0.05057 0.15537 0.00000 -0.11885 + 263 7PZ -0.02211 -0.16496 0.01937 0.00000 0.19868 + 264 8PX 0.00000 0.00000 0.00000 -0.05814 0.00000 + 265 8PY -0.24222 0.81477 5.27659 0.00000 -3.69699 + 266 8PZ 0.37312 0.72149 -4.89366 0.00000 -0.35006 + 267 9PX 0.00000 0.00000 0.00000 0.19703 0.00000 + 268 9PY -0.41668 -0.17569 -0.18866 0.00000 -5.59303 + 269 9PZ 0.61446 0.40165 2.88510 0.00000 5.28932 + 270 10D 0 0.00768 0.00184 -0.00771 0.00000 -0.00632 + 271 10D+1 0.00000 0.00000 0.00000 -0.00041 0.00000 + 272 10D-1 0.00449 0.00341 -0.00076 0.00000 -0.00182 + 273 10D+2 0.00157 0.00900 -0.00470 0.00000 -0.00058 + 274 10D-2 0.00000 0.00000 0.00000 0.00648 0.00000 + 275 11D 0 -0.01826 -0.06689 0.07912 0.00000 0.07844 + 276 11D+1 0.00000 0.00000 0.00000 0.02290 0.00000 + 277 11D-1 -0.03070 0.04443 0.14510 0.00000 -0.11151 + 278 11D+2 0.01239 -0.08119 0.17601 0.00000 -0.05922 + 279 11D-2 0.00000 0.00000 0.00000 -0.09331 0.00000 + 280 12D 0 -0.90063 -0.54550 1.82241 0.00000 1.44006 + 281 12D+1 0.00000 0.00000 0.00000 -1.62535 0.00000 + 282 12D-1 -0.93479 1.19112 -0.70574 0.00000 0.48510 + 283 12D+2 -0.02068 -2.20742 2.72547 0.00000 0.07598 + 284 12D-2 0.00000 0.00000 0.00000 -0.74210 0.00000 + 285 13F 0 0.00470 -0.00690 0.00106 0.00000 -0.00968 + 286 13F+1 0.00000 0.00000 0.00000 0.00040 0.00000 + 287 13F-1 -0.00879 -0.00190 0.01006 0.00000 -0.00383 + 288 13F+2 0.00061 -0.00449 0.01360 0.00000 -0.00255 + 289 13F-2 0.00000 0.00000 0.00000 -0.00612 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00136 0.00000 + 291 13F-3 -0.00044 -0.00610 -0.00152 0.00000 0.00402 + 292 14F 0 -0.14190 0.07284 0.05183 0.00000 0.24043 + 293 14F+1 0.00000 0.00000 0.00000 -0.14650 0.00000 + 294 14F-1 0.02596 0.30177 -0.36917 0.00000 -0.24372 + 295 14F+2 -0.09683 0.05722 -0.08750 0.00000 -0.07131 + 296 14F-2 0.00000 0.00000 0.00000 0.07385 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 -0.13983 0.00000 + 298 14F-3 0.02655 0.36243 -0.21332 0.00000 -0.12887 + 299 6 H 1S -0.00559 -0.00156 -0.01110 0.00000 -0.01982 + 300 2S -0.16945 0.15647 -0.23899 0.00000 0.01096 + 301 3S 3.33287 3.66370 23.35672 0.00000 -15.43663 + 302 4S -0.86511 7.23446 -14.38359 0.00000 -34.71671 + 303 5S -0.18038 0.78291 -1.57041 0.00000 -1.28507 + 304 6PX 0.00000 0.00000 0.00000 -0.01728 0.00000 + 305 6PY -0.00402 -0.00125 -0.01261 0.00000 0.01252 + 306 6PZ 0.00264 -0.01296 0.00281 0.00000 0.02241 + 307 7PX 0.00000 0.00000 0.00000 0.11142 0.00000 + 308 7PY -0.02826 0.05057 0.15537 0.00000 -0.11885 + 309 7PZ -0.02211 0.16496 -0.01937 0.00000 -0.19868 + 310 8PX 0.00000 0.00000 0.00000 -0.05814 0.00000 + 311 8PY 0.24222 0.81477 5.27659 0.00000 -3.69699 + 312 8PZ 0.37312 -0.72149 4.89366 0.00000 0.35006 + 313 9PX 0.00000 0.00000 0.00000 0.19703 0.00000 + 314 9PY 0.41668 -0.17569 -0.18866 0.00000 -5.59303 + 315 9PZ 0.61446 -0.40165 -2.88510 0.00000 -5.28932 + 316 10D 0 0.00768 -0.00184 0.00771 0.00000 0.00632 + 317 10D+1 0.00000 0.00000 0.00000 -0.00041 0.00000 + 318 10D-1 -0.00449 0.00341 -0.00076 0.00000 -0.00182 + 319 10D+2 0.00157 -0.00900 0.00470 0.00000 0.00058 + 320 10D-2 0.00000 0.00000 0.00000 -0.00648 0.00000 + 321 11D 0 -0.01826 0.06689 -0.07912 0.00000 -0.07844 + 322 11D+1 0.00000 0.00000 0.00000 0.02290 0.00000 + 323 11D-1 0.03070 0.04443 0.14510 0.00000 -0.11151 + 324 11D+2 0.01239 0.08119 -0.17601 0.00000 0.05922 + 325 11D-2 0.00000 0.00000 0.00000 0.09331 0.00000 + 326 12D 0 -0.90063 0.54550 -1.82241 0.00000 -1.44006 + 327 12D+1 0.00000 0.00000 0.00000 -1.62535 0.00000 + 328 12D-1 0.93479 1.19112 -0.70574 0.00000 0.48510 + 329 12D+2 -0.02068 2.20742 -2.72547 0.00000 -0.07598 + 330 12D-2 0.00000 0.00000 0.00000 0.74210 0.00000 + 331 13F 0 0.00470 0.00690 -0.00106 0.00000 0.00968 + 332 13F+1 0.00000 0.00000 0.00000 0.00040 0.00000 + 333 13F-1 0.00879 -0.00190 0.01006 0.00000 -0.00383 + 334 13F+2 0.00061 0.00449 -0.01360 0.00000 0.00255 + 335 13F-2 0.00000 0.00000 0.00000 0.00612 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00136 0.00000 + 337 13F-3 0.00044 -0.00610 -0.00152 0.00000 0.00402 + 338 14F 0 -0.14190 -0.07284 -0.05183 0.00000 -0.24043 + 339 14F+1 0.00000 0.00000 0.00000 -0.14650 0.00000 + 340 14F-1 -0.02596 0.30177 -0.36917 0.00000 -0.24372 + 341 14F+2 -0.09683 -0.05722 0.08750 0.00000 0.07131 + 342 14F-2 0.00000 0.00000 0.00000 -0.07385 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 -0.13983 0.00000 + 344 14F-3 -0.02655 0.36243 -0.21332 0.00000 -0.12887 + 91 92 93 94 95 + (B3U)--V (B2G)--V (AG)--V (B1U)--V (B1G)--V + Eigenvalues -- 1.18406 1.19195 1.19544 1.22971 1.23368 + 1 1 C 1S 0.00000 0.00000 -0.01021 -0.02143 0.00000 + 2 2S 0.00000 0.00000 0.03316 0.04168 0.00000 + 3 3S 0.00000 0.00000 -0.05602 -0.34042 0.00000 + 4 4S 0.00000 0.00000 7.56594 -0.46349 0.00000 + 5 5S 0.00000 0.00000 17.02879 45.87839 0.00000 + 6 6S 0.00000 0.00000 -2.03974 7.52484 0.00000 + 7 7PX 0.04034 0.09622 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.04648 -0.02273 0.00000 + 10 8PX 0.02914 -0.04920 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.28129 0.05892 0.00000 + 13 9PX 0.19847 7.51071 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 1.08880 -5.56349 0.00000 + 16 10PX 4.26031 9.03467 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 9.12165 10.87963 0.00000 + 19 11PX 0.16814 1.30239 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 1.04473 -2.05246 0.00000 + 22 12D 0 0.00000 0.00000 -0.01564 -0.01169 0.00000 + 23 12D+1 -0.03895 0.01267 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.00187 0.01665 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.03460 + 27 13D 0 0.00000 0.00000 0.14673 0.17326 0.00000 + 28 13D+1 0.23405 -0.16302 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.03969 -0.13408 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.26093 + 32 14D 0 0.00000 0.00000 -4.22935 2.80630 0.00000 + 33 14D+1 1.32044 -3.57680 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -2.16796 0.71950 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.09786 + 37 15D 0 0.00000 0.00000 -5.88878 3.44519 0.00000 + 38 15D+1 0.60750 -1.13952 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -1.59922 4.38738 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 -1.23519 + 42 16F 0 0.00000 0.00000 -0.02387 -0.00764 0.00000 + 43 16F+1 0.00424 -0.02047 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 -0.01363 -0.01312 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.02150 + 47 16F+3 0.01764 0.01308 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.12612 -0.15481 0.00000 + 50 17F+1 0.02725 0.75602 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -0.11310 0.00355 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.19419 + 54 17F+3 -0.32592 -0.44576 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -1.67100 1.44393 0.00000 + 57 18F+1 3.21222 1.19667 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 -2.47788 -5.85011 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 2.47365 + 61 18F+3 0.77976 1.68890 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.01908 0.03491 0.00000 + 64 19G+1 0.01459 -0.03960 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.01844 -0.02092 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.02166 + 68 19G+3 -0.00979 -0.04417 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 -0.00174 -0.01679 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.01229 + 72 20G 0 0.00000 0.00000 -0.23208 -0.05804 0.00000 + 73 20G+1 -0.25141 -0.28868 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.03652 0.22756 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.08550 + 77 20G+3 -0.16049 -0.14582 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 -0.02721 0.13182 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.01528 + 81 2 C 1S 0.00000 0.00000 -0.01021 0.02143 0.00000 + 82 2S 0.00000 0.00000 0.03316 -0.04168 0.00000 + 83 3S 0.00000 0.00000 -0.05602 0.34042 0.00000 + 84 4S 0.00000 0.00000 7.56594 0.46349 0.00000 + 85 5S 0.00000 0.00000 17.02879 -45.87839 0.00000 + 86 6S 0.00000 0.00000 -2.03974 -7.52484 0.00000 + 87 7PX 0.04034 -0.09622 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 -0.04648 -0.02273 0.00000 + 90 8PX 0.02914 0.04920 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.28129 0.05892 0.00000 + 93 9PX 0.19847 -7.51071 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -1.08880 -5.56349 0.00000 + 96 10PX 4.26031 -9.03467 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 -9.12165 10.87963 0.00000 + 99 11PX 0.16814 -1.30239 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -1.04473 -2.05246 0.00000 + 102 12D 0 0.00000 0.00000 -0.01564 0.01169 0.00000 + 103 12D+1 0.03895 0.01267 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 -0.00187 -0.01665 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.03460 + 107 13D 0 0.00000 0.00000 0.14673 -0.17326 0.00000 + 108 13D+1 -0.23405 -0.16302 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -0.03969 0.13408 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 -0.26093 + 112 14D 0 0.00000 0.00000 -4.22935 -2.80630 0.00000 + 113 14D+1 -1.32044 -3.57680 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 -2.16796 -0.71950 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.09786 + 117 15D 0 0.00000 0.00000 -5.88878 -3.44519 0.00000 + 118 15D+1 -0.60750 -1.13952 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 -1.59922 -4.38738 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 -1.23519 + 122 16F 0 0.00000 0.00000 0.02387 -0.00764 0.00000 + 123 16F+1 0.00424 0.02047 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.01363 -0.01312 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 -0.02150 + 127 16F+3 0.01764 -0.01308 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.12612 -0.15481 0.00000 + 130 17F+1 0.02725 -0.75602 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.11310 0.00355 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.19419 + 134 17F+3 -0.32592 0.44576 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 1.67100 1.44393 0.00000 + 137 18F+1 3.21222 -1.19667 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 2.47788 -5.85011 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 -2.47365 + 141 18F+3 0.77976 -1.68890 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.01908 -0.03491 0.00000 + 144 19G+1 -0.01459 -0.03960 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 -0.01844 0.02092 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 -0.02166 + 148 19G+3 0.00979 -0.04417 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 -0.00174 0.01679 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.01229 + 152 20G 0 0.00000 0.00000 -0.23208 0.05804 0.00000 + 153 20G+1 0.25141 -0.28868 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 -0.03652 -0.22756 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.08550 + 157 20G+3 0.16049 -0.14582 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.02721 -0.13182 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.01528 + 161 3 H 1S 0.00000 0.00000 0.02401 -0.02586 0.00000 + 162 2S 0.00000 0.00000 -0.02131 0.06238 0.00000 + 163 3S 0.00000 0.00000 -6.51073 -6.25203 0.00000 + 164 4S 0.00000 0.00000 -4.20899 -15.88146 0.00000 + 165 5S 0.00000 0.00000 0.06751 0.61468 0.00000 + 166 6PX -0.00987 0.00913 0.00000 0.00000 0.00320 + 167 6PY 0.00000 0.00000 -0.00987 -0.00396 0.00000 + 168 6PZ 0.00000 0.00000 -0.01587 -0.00932 0.00000 + 169 7PX -0.02072 -0.13734 0.00000 0.00000 0.02431 + 170 7PY 0.00000 0.00000 0.13148 -0.00349 0.00000 + 171 7PZ 0.00000 0.00000 0.06520 0.09320 0.00000 + 172 8PX -1.66736 -0.93413 0.00000 0.00000 -0.13668 + 173 8PY 0.00000 0.00000 0.57914 0.25271 0.00000 + 174 8PZ 0.00000 0.00000 0.59744 -0.59668 0.00000 + 175 9PX -1.64645 -1.81689 0.00000 0.00000 1.86730 + 176 9PY 0.00000 0.00000 -0.68201 5.24118 0.00000 + 177 9PZ 0.00000 0.00000 2.79218 1.74162 0.00000 + 178 10D 0 0.00000 0.00000 -0.00455 0.00086 0.00000 + 179 10D+1 0.00009 -0.00278 0.00000 0.00000 -0.00189 + 180 10D-1 0.00000 0.00000 0.00945 -0.00189 0.00000 + 181 10D+2 0.00000 0.00000 0.00892 -0.00050 0.00000 + 182 10D-2 -0.00688 -0.00954 0.00000 0.00000 -0.00366 + 183 11D 0 0.00000 0.00000 0.09167 -0.02658 0.00000 + 184 11D+1 0.09129 0.13136 0.00000 0.00000 -0.03418 + 185 11D-1 0.00000 0.00000 -0.07683 -0.03568 0.00000 + 186 11D+2 0.00000 0.00000 -0.00434 0.02432 0.00000 + 187 11D-2 0.15312 0.24622 0.00000 0.00000 -0.04778 + 188 12D 0 0.00000 0.00000 0.53420 -2.11654 0.00000 + 189 12D+1 -0.76677 0.82918 0.00000 0.00000 -1.82099 + 190 12D-1 0.00000 0.00000 -1.53224 0.88817 0.00000 + 191 12D+2 0.00000 0.00000 -0.30067 0.20864 0.00000 + 192 12D-2 1.70458 1.49499 0.00000 0.00000 -0.54911 + 193 13F 0 0.00000 0.00000 0.00573 -0.00842 0.00000 + 194 13F+1 -0.00695 0.00009 0.00000 0.00000 -0.00591 + 195 13F-1 0.00000 0.00000 -0.01469 -0.00606 0.00000 + 196 13F+2 0.00000 0.00000 0.00350 -0.00923 0.00000 + 197 13F-2 -0.01942 -0.01324 0.00000 0.00000 0.00644 + 198 13F+3 0.00424 0.01313 0.00000 0.00000 -0.00988 + 199 13F-3 0.00000 0.00000 -0.00007 0.00060 0.00000 + 200 14F 0 0.00000 0.00000 -0.28511 0.22949 0.00000 + 201 14F+1 0.11590 -0.00283 0.00000 0.00000 0.18365 + 202 14F-1 0.00000 0.00000 0.04055 0.22095 0.00000 + 203 14F+2 0.00000 0.00000 -0.14105 0.03095 0.00000 + 204 14F-2 0.00078 -0.26552 0.00000 0.00000 0.20432 + 205 14F+3 0.11174 0.20931 0.00000 0.00000 -0.11835 + 206 14F-3 0.00000 0.00000 -0.00573 -0.08797 0.00000 + 207 4 H 1S 0.00000 0.00000 0.02401 -0.02586 0.00000 + 208 2S 0.00000 0.00000 -0.02131 0.06238 0.00000 + 209 3S 0.00000 0.00000 -6.51073 -6.25203 0.00000 + 210 4S 0.00000 0.00000 -4.20899 -15.88146 0.00000 + 211 5S 0.00000 0.00000 0.06751 0.61468 0.00000 + 212 6PX -0.00987 0.00913 0.00000 0.00000 -0.00320 + 213 6PY 0.00000 0.00000 0.00987 0.00396 0.00000 + 214 6PZ 0.00000 0.00000 -0.01587 -0.00932 0.00000 + 215 7PX -0.02072 -0.13734 0.00000 0.00000 -0.02431 + 216 7PY 0.00000 0.00000 -0.13148 0.00349 0.00000 + 217 7PZ 0.00000 0.00000 0.06520 0.09320 0.00000 + 218 8PX -1.66736 -0.93413 0.00000 0.00000 0.13668 + 219 8PY 0.00000 0.00000 -0.57914 -0.25271 0.00000 + 220 8PZ 0.00000 0.00000 0.59744 -0.59668 0.00000 + 221 9PX -1.64645 -1.81689 0.00000 0.00000 -1.86730 + 222 9PY 0.00000 0.00000 0.68201 -5.24118 0.00000 + 223 9PZ 0.00000 0.00000 2.79218 1.74162 0.00000 + 224 10D 0 0.00000 0.00000 -0.00455 0.00086 0.00000 + 225 10D+1 0.00009 -0.00278 0.00000 0.00000 0.00189 + 226 10D-1 0.00000 0.00000 -0.00945 0.00189 0.00000 + 227 10D+2 0.00000 0.00000 0.00892 -0.00050 0.00000 + 228 10D-2 0.00688 0.00954 0.00000 0.00000 -0.00366 + 229 11D 0 0.00000 0.00000 0.09167 -0.02658 0.00000 + 230 11D+1 0.09129 0.13136 0.00000 0.00000 0.03418 + 231 11D-1 0.00000 0.00000 0.07683 0.03568 0.00000 + 232 11D+2 0.00000 0.00000 -0.00434 0.02432 0.00000 + 233 11D-2 -0.15312 -0.24622 0.00000 0.00000 -0.04778 + 234 12D 0 0.00000 0.00000 0.53420 -2.11654 0.00000 + 235 12D+1 -0.76677 0.82918 0.00000 0.00000 1.82099 + 236 12D-1 0.00000 0.00000 1.53224 -0.88817 0.00000 + 237 12D+2 0.00000 0.00000 -0.30067 0.20864 0.00000 + 238 12D-2 -1.70458 -1.49499 0.00000 0.00000 -0.54911 + 239 13F 0 0.00000 0.00000 0.00573 -0.00842 0.00000 + 240 13F+1 -0.00695 0.00009 0.00000 0.00000 0.00591 + 241 13F-1 0.00000 0.00000 0.01469 0.00606 0.00000 + 242 13F+2 0.00000 0.00000 0.00350 -0.00923 0.00000 + 243 13F-2 0.01942 0.01324 0.00000 0.00000 0.00644 + 244 13F+3 0.00424 0.01313 0.00000 0.00000 0.00988 + 245 13F-3 0.00000 0.00000 0.00007 -0.00060 0.00000 + 246 14F 0 0.00000 0.00000 -0.28511 0.22949 0.00000 + 247 14F+1 0.11590 -0.00283 0.00000 0.00000 -0.18365 + 248 14F-1 0.00000 0.00000 -0.04055 -0.22095 0.00000 + 249 14F+2 0.00000 0.00000 -0.14105 0.03095 0.00000 + 250 14F-2 -0.00078 0.26552 0.00000 0.00000 0.20432 + 251 14F+3 0.11174 0.20931 0.00000 0.00000 0.11835 + 252 14F-3 0.00000 0.00000 0.00573 0.08797 0.00000 + 253 5 H 1S 0.00000 0.00000 0.02401 0.02586 0.00000 + 254 2S 0.00000 0.00000 -0.02131 -0.06238 0.00000 + 255 3S 0.00000 0.00000 -6.51073 6.25203 0.00000 + 256 4S 0.00000 0.00000 -4.20899 15.88146 0.00000 + 257 5S 0.00000 0.00000 0.06751 -0.61468 0.00000 + 258 6PX -0.00987 -0.00913 0.00000 0.00000 0.00320 + 259 6PY 0.00000 0.00000 -0.00987 0.00396 0.00000 + 260 6PZ 0.00000 0.00000 0.01587 -0.00932 0.00000 + 261 7PX -0.02072 0.13734 0.00000 0.00000 0.02431 + 262 7PY 0.00000 0.00000 0.13148 0.00349 0.00000 + 263 7PZ 0.00000 0.00000 -0.06520 0.09320 0.00000 + 264 8PX -1.66736 0.93413 0.00000 0.00000 -0.13668 + 265 8PY 0.00000 0.00000 0.57914 -0.25271 0.00000 + 266 8PZ 0.00000 0.00000 -0.59744 -0.59668 0.00000 + 267 9PX -1.64645 1.81689 0.00000 0.00000 1.86730 + 268 9PY 0.00000 0.00000 -0.68201 -5.24118 0.00000 + 269 9PZ 0.00000 0.00000 -2.79218 1.74162 0.00000 + 270 10D 0 0.00000 0.00000 -0.00455 -0.00086 0.00000 + 271 10D+1 -0.00009 -0.00278 0.00000 0.00000 0.00189 + 272 10D-1 0.00000 0.00000 -0.00945 -0.00189 0.00000 + 273 10D+2 0.00000 0.00000 0.00892 0.00050 0.00000 + 274 10D-2 -0.00688 0.00954 0.00000 0.00000 -0.00366 + 275 11D 0 0.00000 0.00000 0.09167 0.02658 0.00000 + 276 11D+1 -0.09129 0.13136 0.00000 0.00000 0.03418 + 277 11D-1 0.00000 0.00000 0.07683 -0.03568 0.00000 + 278 11D+2 0.00000 0.00000 -0.00434 -0.02432 0.00000 + 279 11D-2 0.15312 -0.24622 0.00000 0.00000 -0.04778 + 280 12D 0 0.00000 0.00000 0.53420 2.11654 0.00000 + 281 12D+1 0.76677 0.82918 0.00000 0.00000 1.82099 + 282 12D-1 0.00000 0.00000 1.53224 0.88817 0.00000 + 283 12D+2 0.00000 0.00000 -0.30067 -0.20864 0.00000 + 284 12D-2 1.70458 -1.49499 0.00000 0.00000 -0.54911 + 285 13F 0 0.00000 0.00000 -0.00573 -0.00842 0.00000 + 286 13F+1 -0.00695 -0.00009 0.00000 0.00000 -0.00591 + 287 13F-1 0.00000 0.00000 -0.01469 0.00606 0.00000 + 288 13F+2 0.00000 0.00000 -0.00350 -0.00923 0.00000 + 289 13F-2 0.01942 -0.01324 0.00000 0.00000 -0.00644 + 290 13F+3 0.00424 -0.01313 0.00000 0.00000 -0.00988 + 291 13F-3 0.00000 0.00000 -0.00007 -0.00060 0.00000 + 292 14F 0 0.00000 0.00000 0.28511 0.22949 0.00000 + 293 14F+1 0.11590 0.00283 0.00000 0.00000 0.18365 + 294 14F-1 0.00000 0.00000 0.04055 -0.22095 0.00000 + 295 14F+2 0.00000 0.00000 0.14105 0.03095 0.00000 + 296 14F-2 -0.00078 -0.26552 0.00000 0.00000 -0.20432 + 297 14F+3 0.11174 -0.20931 0.00000 0.00000 -0.11835 + 298 14F-3 0.00000 0.00000 -0.00573 0.08797 0.00000 + 299 6 H 1S 0.00000 0.00000 0.02401 0.02586 0.00000 + 300 2S 0.00000 0.00000 -0.02131 -0.06238 0.00000 + 301 3S 0.00000 0.00000 -6.51073 6.25203 0.00000 + 302 4S 0.00000 0.00000 -4.20899 15.88146 0.00000 + 303 5S 0.00000 0.00000 0.06751 -0.61468 0.00000 + 304 6PX -0.00987 -0.00913 0.00000 0.00000 -0.00320 + 305 6PY 0.00000 0.00000 0.00987 -0.00396 0.00000 + 306 6PZ 0.00000 0.00000 0.01587 -0.00932 0.00000 + 307 7PX -0.02072 0.13734 0.00000 0.00000 -0.02431 + 308 7PY 0.00000 0.00000 -0.13148 -0.00349 0.00000 + 309 7PZ 0.00000 0.00000 -0.06520 0.09320 0.00000 + 310 8PX -1.66736 0.93413 0.00000 0.00000 0.13668 + 311 8PY 0.00000 0.00000 -0.57914 0.25271 0.00000 + 312 8PZ 0.00000 0.00000 -0.59744 -0.59668 0.00000 + 313 9PX -1.64645 1.81689 0.00000 0.00000 -1.86730 + 314 9PY 0.00000 0.00000 0.68201 5.24118 0.00000 + 315 9PZ 0.00000 0.00000 -2.79218 1.74162 0.00000 + 316 10D 0 0.00000 0.00000 -0.00455 -0.00086 0.00000 + 317 10D+1 -0.00009 -0.00278 0.00000 0.00000 -0.00189 + 318 10D-1 0.00000 0.00000 0.00945 0.00189 0.00000 + 319 10D+2 0.00000 0.00000 0.00892 0.00050 0.00000 + 320 10D-2 0.00688 -0.00954 0.00000 0.00000 -0.00366 + 321 11D 0 0.00000 0.00000 0.09167 0.02658 0.00000 + 322 11D+1 -0.09129 0.13136 0.00000 0.00000 -0.03418 + 323 11D-1 0.00000 0.00000 -0.07683 0.03568 0.00000 + 324 11D+2 0.00000 0.00000 -0.00434 -0.02432 0.00000 + 325 11D-2 -0.15312 0.24622 0.00000 0.00000 -0.04778 + 326 12D 0 0.00000 0.00000 0.53420 2.11654 0.00000 + 327 12D+1 0.76677 0.82918 0.00000 0.00000 -1.82099 + 328 12D-1 0.00000 0.00000 -1.53224 -0.88817 0.00000 + 329 12D+2 0.00000 0.00000 -0.30067 -0.20864 0.00000 + 330 12D-2 -1.70458 1.49499 0.00000 0.00000 -0.54911 + 331 13F 0 0.00000 0.00000 -0.00573 -0.00842 0.00000 + 332 13F+1 -0.00695 -0.00009 0.00000 0.00000 0.00591 + 333 13F-1 0.00000 0.00000 0.01469 -0.00606 0.00000 + 334 13F+2 0.00000 0.00000 -0.00350 -0.00923 0.00000 + 335 13F-2 -0.01942 0.01324 0.00000 0.00000 -0.00644 + 336 13F+3 0.00424 -0.01313 0.00000 0.00000 0.00988 + 337 13F-3 0.00000 0.00000 0.00007 0.00060 0.00000 + 338 14F 0 0.00000 0.00000 0.28511 0.22949 0.00000 + 339 14F+1 0.11590 0.00283 0.00000 0.00000 -0.18365 + 340 14F-1 0.00000 0.00000 -0.04055 0.22095 0.00000 + 341 14F+2 0.00000 0.00000 0.14105 0.03095 0.00000 + 342 14F-2 0.00078 0.26552 0.00000 0.00000 -0.20432 + 343 14F+3 0.11174 -0.20931 0.00000 0.00000 0.11835 + 344 14F-3 0.00000 0.00000 0.00573 -0.08797 0.00000 + 96 97 98 99 100 + (B1U)--V (B2G)--V (AG)--V (B2U)--V (B3U)--V + Eigenvalues -- 1.27922 1.29105 1.29762 1.30157 1.31490 + 1 1 C 1S -0.00231 0.00000 -0.03586 0.00000 0.00000 + 2 2S -0.00082 0.00000 0.03331 0.00000 0.00000 + 3 3S 0.01317 0.00000 -0.79188 0.00000 0.00000 + 4 4S 1.90352 0.00000 -5.25740 0.00000 0.00000 + 5 5S -2.17033 0.00000 56.16037 0.00000 0.00000 + 6 6S -2.03909 0.00000 5.60706 0.00000 0.00000 + 7 7PX 0.00000 0.05711 0.00000 0.00000 0.10244 + 8 7PY 0.00000 0.00000 0.00000 -0.06364 0.00000 + 9 7PZ 0.13157 0.00000 0.01808 0.00000 0.00000 + 10 8PX 0.00000 0.02093 0.00000 0.00000 0.14322 + 11 8PY 0.00000 0.00000 0.00000 0.27133 0.00000 + 12 8PZ 0.20057 0.00000 -0.08722 0.00000 0.00000 + 13 9PX 0.00000 1.51655 0.00000 0.00000 3.81384 + 14 9PY 0.00000 0.00000 0.00000 -6.99018 0.00000 + 15 9PZ 6.55428 0.00000 6.57437 0.00000 0.00000 + 16 10PX 0.00000 9.09240 0.00000 0.00000 2.70533 + 17 10PY 0.00000 0.00000 0.00000 -11.78273 0.00000 + 18 10PZ 44.27829 0.00000 9.82420 0.00000 0.00000 + 19 11PX 0.00000 1.01141 0.00000 0.00000 0.03897 + 20 11PY 0.00000 0.00000 0.00000 -0.33007 0.00000 + 21 11PZ 3.15994 0.00000 0.47232 0.00000 0.00000 + 22 12D 0 0.02943 0.00000 0.01739 0.00000 0.00000 + 23 12D+1 0.00000 0.01858 0.00000 0.00000 0.01579 + 24 12D-1 0.00000 0.00000 0.00000 -0.00224 0.00000 + 25 12D+2 0.00583 0.00000 -0.00425 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.26142 0.00000 -0.11574 0.00000 0.00000 + 28 13D+1 0.00000 -0.27370 0.00000 0.00000 -0.01432 + 29 13D-1 0.00000 0.00000 0.00000 -0.19068 0.00000 + 30 13D+2 -0.11091 0.00000 -0.27756 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.68173 0.00000 2.35853 0.00000 0.00000 + 33 14D+1 0.00000 -5.58341 0.00000 0.00000 1.99607 + 34 14D-1 0.00000 0.00000 0.00000 -3.92991 0.00000 + 35 14D+2 0.01738 0.00000 -7.97287 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -2.93450 0.00000 -3.66776 0.00000 0.00000 + 38 15D+1 0.00000 -3.63622 0.00000 0.00000 0.54574 + 39 15D-1 0.00000 0.00000 0.00000 -9.23505 0.00000 + 40 15D+2 -2.88830 0.00000 -4.06002 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00138 0.00000 0.00545 0.00000 0.00000 + 43 16F+1 0.00000 -0.01830 0.00000 0.00000 -0.01001 + 44 16F-1 0.00000 0.00000 0.00000 -0.00210 0.00000 + 45 16F+2 -0.00628 0.00000 -0.00689 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 -0.01192 0.00000 0.00000 0.00721 + 48 16F-3 0.00000 0.00000 0.00000 0.00517 0.00000 + 49 17F 0 0.17830 0.00000 -0.46273 0.00000 0.00000 + 50 17F+1 0.00000 0.40021 0.00000 0.00000 0.11081 + 51 17F-1 0.00000 0.00000 0.00000 0.01089 0.00000 + 52 17F+2 -0.29360 0.00000 -0.65652 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.06741 0.00000 0.00000 -0.39840 + 55 17F-3 0.00000 0.00000 0.00000 0.36243 0.00000 + 56 18F 0 -4.65036 0.00000 -3.39604 0.00000 0.00000 + 57 18F+1 0.00000 -0.38579 0.00000 0.00000 -1.79505 + 58 18F-1 0.00000 0.00000 0.00000 4.54818 0.00000 + 59 18F+2 -6.67702 0.00000 -3.31726 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -3.42924 0.00000 0.00000 -1.46864 + 62 18F-3 0.00000 0.00000 0.00000 1.17061 0.00000 + 63 19G 0 -0.05183 0.00000 -0.01408 0.00000 0.00000 + 64 19G+1 0.00000 -0.00852 0.00000 0.00000 -0.01714 + 65 19G-1 0.00000 0.00000 0.00000 0.04487 0.00000 + 66 19G+2 -0.03789 0.00000 -0.02903 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00104 0.00000 0.00000 -0.00474 + 69 19G-3 0.00000 0.00000 0.00000 0.03214 0.00000 + 70 19G+4 -0.01255 0.00000 0.00853 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.04417 0.00000 -0.14442 0.00000 0.00000 + 73 20G+1 0.00000 -0.24733 0.00000 0.00000 0.12203 + 74 20G-1 0.00000 0.00000 0.00000 -0.09953 0.00000 + 75 20G+2 -0.00926 0.00000 -0.23849 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.04734 0.00000 0.00000 -0.25717 + 78 20G-3 0.00000 0.00000 0.00000 0.16499 0.00000 + 79 20G+4 0.07145 0.00000 0.14361 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00231 0.00000 -0.03586 0.00000 0.00000 + 82 2S 0.00082 0.00000 0.03331 0.00000 0.00000 + 83 3S -0.01317 0.00000 -0.79188 0.00000 0.00000 + 84 4S -1.90352 0.00000 -5.25740 0.00000 0.00000 + 85 5S 2.17033 0.00000 56.16037 0.00000 0.00000 + 86 6S 2.03909 0.00000 5.60706 0.00000 0.00000 + 87 7PX 0.00000 -0.05711 0.00000 0.00000 0.10244 + 88 7PY 0.00000 0.00000 0.00000 -0.06364 0.00000 + 89 7PZ 0.13157 0.00000 -0.01808 0.00000 0.00000 + 90 8PX 0.00000 -0.02093 0.00000 0.00000 0.14322 + 91 8PY 0.00000 0.00000 0.00000 0.27133 0.00000 + 92 8PZ 0.20057 0.00000 0.08722 0.00000 0.00000 + 93 9PX 0.00000 -1.51655 0.00000 0.00000 3.81384 + 94 9PY 0.00000 0.00000 0.00000 -6.99018 0.00000 + 95 9PZ 6.55428 0.00000 -6.57437 0.00000 0.00000 + 96 10PX 0.00000 -9.09240 0.00000 0.00000 2.70533 + 97 10PY 0.00000 0.00000 0.00000 -11.78273 0.00000 + 98 10PZ 44.27829 0.00000 -9.82420 0.00000 0.00000 + 99 11PX 0.00000 -1.01141 0.00000 0.00000 0.03897 + 100 11PY 0.00000 0.00000 0.00000 -0.33007 0.00000 + 101 11PZ 3.15994 0.00000 -0.47232 0.00000 0.00000 + 102 12D 0 -0.02943 0.00000 0.01739 0.00000 0.00000 + 103 12D+1 0.00000 0.01858 0.00000 0.00000 -0.01579 + 104 12D-1 0.00000 0.00000 0.00000 0.00224 0.00000 + 105 12D+2 -0.00583 0.00000 -0.00425 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.26142 0.00000 -0.11574 0.00000 0.00000 + 108 13D+1 0.00000 -0.27370 0.00000 0.00000 0.01432 + 109 13D-1 0.00000 0.00000 0.00000 0.19068 0.00000 + 110 13D+2 0.11091 0.00000 -0.27756 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.68173 0.00000 2.35853 0.00000 0.00000 + 113 14D+1 0.00000 -5.58341 0.00000 0.00000 -1.99607 + 114 14D-1 0.00000 0.00000 0.00000 3.92991 0.00000 + 115 14D+2 -0.01738 0.00000 -7.97287 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 2.93450 0.00000 -3.66776 0.00000 0.00000 + 118 15D+1 0.00000 -3.63622 0.00000 0.00000 -0.54574 + 119 15D-1 0.00000 0.00000 0.00000 9.23505 0.00000 + 120 15D+2 2.88830 0.00000 -4.06002 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00138 0.00000 -0.00545 0.00000 0.00000 + 123 16F+1 0.00000 0.01830 0.00000 0.00000 -0.01001 + 124 16F-1 0.00000 0.00000 0.00000 -0.00210 0.00000 + 125 16F+2 -0.00628 0.00000 0.00689 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.01192 0.00000 0.00000 0.00721 + 128 16F-3 0.00000 0.00000 0.00000 0.00517 0.00000 + 129 17F 0 0.17830 0.00000 0.46273 0.00000 0.00000 + 130 17F+1 0.00000 -0.40021 0.00000 0.00000 0.11081 + 131 17F-1 0.00000 0.00000 0.00000 0.01089 0.00000 + 132 17F+2 -0.29360 0.00000 0.65652 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.06741 0.00000 0.00000 -0.39840 + 135 17F-3 0.00000 0.00000 0.00000 0.36243 0.00000 + 136 18F 0 -4.65036 0.00000 3.39604 0.00000 0.00000 + 137 18F+1 0.00000 0.38579 0.00000 0.00000 -1.79505 + 138 18F-1 0.00000 0.00000 0.00000 4.54818 0.00000 + 139 18F+2 -6.67702 0.00000 3.31726 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 3.42924 0.00000 0.00000 -1.46864 + 142 18F-3 0.00000 0.00000 0.00000 1.17061 0.00000 + 143 19G 0 0.05183 0.00000 -0.01408 0.00000 0.00000 + 144 19G+1 0.00000 -0.00852 0.00000 0.00000 0.01714 + 145 19G-1 0.00000 0.00000 0.00000 -0.04487 0.00000 + 146 19G+2 0.03789 0.00000 -0.02903 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00104 0.00000 0.00000 0.00474 + 149 19G-3 0.00000 0.00000 0.00000 -0.03214 0.00000 + 150 19G+4 0.01255 0.00000 0.00853 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.04417 0.00000 -0.14442 0.00000 0.00000 + 153 20G+1 0.00000 -0.24733 0.00000 0.00000 -0.12203 + 154 20G-1 0.00000 0.00000 0.00000 0.09953 0.00000 + 155 20G+2 0.00926 0.00000 -0.23849 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.04734 0.00000 0.00000 0.25717 + 158 20G-3 0.00000 0.00000 0.00000 -0.16499 0.00000 + 159 20G+4 -0.07145 0.00000 0.14361 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00273 0.00000 0.01383 -0.03367 0.00000 + 162 2S -0.13434 0.00000 -0.40723 0.26642 0.00000 + 163 3S -12.25069 0.00000 -18.86556 6.69710 0.00000 + 164 4S -27.61138 0.00000 -17.90271 12.08446 0.00000 + 165 5S -1.93377 0.00000 -0.48664 0.23059 0.00000 + 166 6PX 0.00000 -0.01461 0.00000 0.00000 -0.00798 + 167 6PY -0.01796 0.00000 -0.04463 0.03838 0.00000 + 168 6PZ -0.01411 0.00000 -0.01578 0.01115 0.00000 + 169 7PX 0.00000 0.08292 0.00000 0.00000 -0.00170 + 170 7PY 0.19676 0.00000 0.49803 -0.35050 0.00000 + 171 7PZ 0.12712 0.00000 0.18443 -0.18002 0.00000 + 172 8PX 0.00000 -0.77527 0.00000 0.00000 -2.61130 + 173 8PY 0.90304 0.00000 2.33900 0.35264 0.00000 + 174 8PZ -0.81549 0.00000 1.23914 -2.15139 0.00000 + 175 9PX 0.00000 1.12550 0.00000 0.00000 -1.05646 + 176 9PY 4.16693 0.00000 -0.48804 -1.65707 0.00000 + 177 9PZ 1.91021 0.00000 3.39711 4.28927 0.00000 + 178 10D 0 -0.01176 0.00000 0.00176 -0.00178 0.00000 + 179 10D+1 0.00000 -0.01119 0.00000 0.00000 -0.01075 + 180 10D-1 -0.00318 0.00000 -0.00972 0.01177 0.00000 + 181 10D+2 0.00343 0.00000 0.00191 -0.00663 0.00000 + 182 10D-2 0.00000 0.00563 0.00000 0.00000 -0.01744 + 183 11D 0 0.16052 0.00000 0.07078 0.08713 0.00000 + 184 11D+1 0.00000 0.05665 0.00000 0.00000 0.15277 + 185 11D-1 -0.01720 0.00000 -0.08287 0.03965 0.00000 + 186 11D+2 0.07918 0.00000 0.12767 -0.01009 0.00000 + 187 11D-2 0.00000 -0.04881 0.00000 0.00000 0.24499 + 188 12D 0 0.54358 0.00000 -0.14925 -1.17859 0.00000 + 189 12D+1 0.00000 0.82211 0.00000 0.00000 0.94879 + 190 12D-1 -0.27429 0.00000 0.28072 -1.13377 0.00000 + 191 12D+2 -0.47467 0.00000 -1.03051 0.00219 0.00000 + 192 12D-2 0.00000 -1.88166 0.00000 0.00000 0.12753 + 193 13F 0 -0.00543 0.00000 -0.01014 -0.00942 0.00000 + 194 13F+1 0.00000 0.01094 0.00000 0.00000 0.00094 + 195 13F-1 -0.01246 0.00000 -0.00177 -0.01709 0.00000 + 196 13F+2 0.00114 0.00000 -0.00335 -0.00339 0.00000 + 197 13F-2 0.00000 0.00056 0.00000 0.00000 -0.01499 + 198 13F+3 0.00000 0.00690 0.00000 0.00000 0.01190 + 199 13F-3 -0.00373 0.00000 0.00574 -0.00686 0.00000 + 200 14F 0 -0.08018 0.00000 0.10506 -0.01718 0.00000 + 201 14F+1 0.00000 -0.16831 0.00000 0.00000 -0.08123 + 202 14F-1 -0.00967 0.00000 0.00113 0.18447 0.00000 + 203 14F+2 -0.08701 0.00000 0.00814 -0.17666 0.00000 + 204 14F-2 0.00000 0.02585 0.00000 0.00000 0.00053 + 205 14F+3 0.00000 -0.25210 0.00000 0.00000 0.03358 + 206 14F-3 -0.06765 0.00000 -0.02316 0.06709 0.00000 + 207 4 H 1S -0.00273 0.00000 0.01383 0.03367 0.00000 + 208 2S -0.13434 0.00000 -0.40723 -0.26642 0.00000 + 209 3S -12.25069 0.00000 -18.86556 -6.69710 0.00000 + 210 4S -27.61138 0.00000 -17.90271 -12.08446 0.00000 + 211 5S -1.93377 0.00000 -0.48664 -0.23059 0.00000 + 212 6PX 0.00000 -0.01461 0.00000 0.00000 -0.00798 + 213 6PY 0.01796 0.00000 0.04463 0.03838 0.00000 + 214 6PZ -0.01411 0.00000 -0.01578 -0.01115 0.00000 + 215 7PX 0.00000 0.08292 0.00000 0.00000 -0.00170 + 216 7PY -0.19676 0.00000 -0.49803 -0.35050 0.00000 + 217 7PZ 0.12712 0.00000 0.18443 0.18002 0.00000 + 218 8PX 0.00000 -0.77527 0.00000 0.00000 -2.61130 + 219 8PY -0.90304 0.00000 -2.33900 0.35264 0.00000 + 220 8PZ -0.81549 0.00000 1.23914 2.15139 0.00000 + 221 9PX 0.00000 1.12550 0.00000 0.00000 -1.05646 + 222 9PY -4.16693 0.00000 0.48804 -1.65707 0.00000 + 223 9PZ 1.91021 0.00000 3.39711 -4.28927 0.00000 + 224 10D 0 -0.01176 0.00000 0.00176 0.00178 0.00000 + 225 10D+1 0.00000 -0.01119 0.00000 0.00000 -0.01075 + 226 10D-1 0.00318 0.00000 0.00972 0.01177 0.00000 + 227 10D+2 0.00343 0.00000 0.00191 0.00663 0.00000 + 228 10D-2 0.00000 -0.00563 0.00000 0.00000 0.01744 + 229 11D 0 0.16052 0.00000 0.07078 -0.08713 0.00000 + 230 11D+1 0.00000 0.05665 0.00000 0.00000 0.15277 + 231 11D-1 0.01720 0.00000 0.08287 0.03965 0.00000 + 232 11D+2 0.07918 0.00000 0.12767 0.01009 0.00000 + 233 11D-2 0.00000 0.04881 0.00000 0.00000 -0.24499 + 234 12D 0 0.54358 0.00000 -0.14925 1.17859 0.00000 + 235 12D+1 0.00000 0.82211 0.00000 0.00000 0.94879 + 236 12D-1 0.27429 0.00000 -0.28072 -1.13377 0.00000 + 237 12D+2 -0.47467 0.00000 -1.03051 -0.00219 0.00000 + 238 12D-2 0.00000 1.88166 0.00000 0.00000 -0.12753 + 239 13F 0 -0.00543 0.00000 -0.01014 0.00942 0.00000 + 240 13F+1 0.00000 0.01094 0.00000 0.00000 0.00094 + 241 13F-1 0.01246 0.00000 0.00177 -0.01709 0.00000 + 242 13F+2 0.00114 0.00000 -0.00335 0.00339 0.00000 + 243 13F-2 0.00000 -0.00056 0.00000 0.00000 0.01499 + 244 13F+3 0.00000 0.00690 0.00000 0.00000 0.01190 + 245 13F-3 0.00373 0.00000 -0.00574 -0.00686 0.00000 + 246 14F 0 -0.08018 0.00000 0.10506 0.01718 0.00000 + 247 14F+1 0.00000 -0.16831 0.00000 0.00000 -0.08123 + 248 14F-1 0.00967 0.00000 -0.00113 0.18447 0.00000 + 249 14F+2 -0.08701 0.00000 0.00814 0.17666 0.00000 + 250 14F-2 0.00000 -0.02585 0.00000 0.00000 -0.00053 + 251 14F+3 0.00000 -0.25210 0.00000 0.00000 0.03358 + 252 14F-3 0.06765 0.00000 0.02316 0.06709 0.00000 + 253 5 H 1S 0.00273 0.00000 0.01383 -0.03367 0.00000 + 254 2S 0.13434 0.00000 -0.40723 0.26642 0.00000 + 255 3S 12.25069 0.00000 -18.86556 6.69710 0.00000 + 256 4S 27.61138 0.00000 -17.90271 12.08446 0.00000 + 257 5S 1.93377 0.00000 -0.48664 0.23059 0.00000 + 258 6PX 0.00000 0.01461 0.00000 0.00000 -0.00798 + 259 6PY 0.01796 0.00000 -0.04463 0.03838 0.00000 + 260 6PZ -0.01411 0.00000 0.01578 -0.01115 0.00000 + 261 7PX 0.00000 -0.08292 0.00000 0.00000 -0.00170 + 262 7PY -0.19676 0.00000 0.49803 -0.35050 0.00000 + 263 7PZ 0.12712 0.00000 -0.18443 0.18002 0.00000 + 264 8PX 0.00000 0.77527 0.00000 0.00000 -2.61130 + 265 8PY -0.90304 0.00000 2.33900 0.35264 0.00000 + 266 8PZ -0.81549 0.00000 -1.23914 2.15139 0.00000 + 267 9PX 0.00000 -1.12550 0.00000 0.00000 -1.05646 + 268 9PY -4.16693 0.00000 -0.48804 -1.65707 0.00000 + 269 9PZ 1.91021 0.00000 -3.39711 -4.28927 0.00000 + 270 10D 0 0.01176 0.00000 0.00176 -0.00178 0.00000 + 271 10D+1 0.00000 -0.01119 0.00000 0.00000 0.01075 + 272 10D-1 -0.00318 0.00000 0.00972 -0.01177 0.00000 + 273 10D+2 -0.00343 0.00000 0.00191 -0.00663 0.00000 + 274 10D-2 0.00000 -0.00563 0.00000 0.00000 -0.01744 + 275 11D 0 -0.16052 0.00000 0.07078 0.08713 0.00000 + 276 11D+1 0.00000 0.05665 0.00000 0.00000 -0.15277 + 277 11D-1 -0.01720 0.00000 0.08287 -0.03965 0.00000 + 278 11D+2 -0.07918 0.00000 0.12767 -0.01009 0.00000 + 279 11D-2 0.00000 0.04881 0.00000 0.00000 0.24499 + 280 12D 0 -0.54358 0.00000 -0.14925 -1.17859 0.00000 + 281 12D+1 0.00000 0.82211 0.00000 0.00000 -0.94879 + 282 12D-1 -0.27429 0.00000 -0.28072 1.13377 0.00000 + 283 12D+2 0.47467 0.00000 -1.03051 0.00219 0.00000 + 284 12D-2 0.00000 1.88166 0.00000 0.00000 0.12753 + 285 13F 0 -0.00543 0.00000 0.01014 0.00942 0.00000 + 286 13F+1 0.00000 -0.01094 0.00000 0.00000 0.00094 + 287 13F-1 0.01246 0.00000 -0.00177 -0.01709 0.00000 + 288 13F+2 0.00114 0.00000 0.00335 0.00339 0.00000 + 289 13F-2 0.00000 0.00056 0.00000 0.00000 0.01499 + 290 13F+3 0.00000 -0.00690 0.00000 0.00000 0.01190 + 291 13F-3 0.00373 0.00000 0.00574 -0.00686 0.00000 + 292 14F 0 -0.08018 0.00000 -0.10506 0.01718 0.00000 + 293 14F+1 0.00000 0.16831 0.00000 0.00000 -0.08123 + 294 14F-1 0.00967 0.00000 0.00113 0.18447 0.00000 + 295 14F+2 -0.08701 0.00000 -0.00814 0.17666 0.00000 + 296 14F-2 0.00000 0.02585 0.00000 0.00000 -0.00053 + 297 14F+3 0.00000 0.25210 0.00000 0.00000 0.03358 + 298 14F-3 0.06765 0.00000 -0.02316 0.06709 0.00000 + 299 6 H 1S 0.00273 0.00000 0.01383 0.03367 0.00000 + 300 2S 0.13434 0.00000 -0.40723 -0.26642 0.00000 + 301 3S 12.25069 0.00000 -18.86556 -6.69710 0.00000 + 302 4S 27.61138 0.00000 -17.90271 -12.08446 0.00000 + 303 5S 1.93377 0.00000 -0.48664 -0.23059 0.00000 + 304 6PX 0.00000 0.01461 0.00000 0.00000 -0.00798 + 305 6PY -0.01796 0.00000 0.04463 0.03838 0.00000 + 306 6PZ -0.01411 0.00000 0.01578 0.01115 0.00000 + 307 7PX 0.00000 -0.08292 0.00000 0.00000 -0.00170 + 308 7PY 0.19676 0.00000 -0.49803 -0.35050 0.00000 + 309 7PZ 0.12712 0.00000 -0.18443 -0.18002 0.00000 + 310 8PX 0.00000 0.77527 0.00000 0.00000 -2.61130 + 311 8PY 0.90304 0.00000 -2.33900 0.35264 0.00000 + 312 8PZ -0.81549 0.00000 -1.23914 -2.15139 0.00000 + 313 9PX 0.00000 -1.12550 0.00000 0.00000 -1.05646 + 314 9PY 4.16693 0.00000 0.48804 -1.65707 0.00000 + 315 9PZ 1.91021 0.00000 -3.39711 4.28927 0.00000 + 316 10D 0 0.01176 0.00000 0.00176 0.00178 0.00000 + 317 10D+1 0.00000 -0.01119 0.00000 0.00000 0.01075 + 318 10D-1 0.00318 0.00000 -0.00972 -0.01177 0.00000 + 319 10D+2 -0.00343 0.00000 0.00191 0.00663 0.00000 + 320 10D-2 0.00000 0.00563 0.00000 0.00000 0.01744 + 321 11D 0 -0.16052 0.00000 0.07078 -0.08713 0.00000 + 322 11D+1 0.00000 0.05665 0.00000 0.00000 -0.15277 + 323 11D-1 0.01720 0.00000 -0.08287 -0.03965 0.00000 + 324 11D+2 -0.07918 0.00000 0.12767 0.01009 0.00000 + 325 11D-2 0.00000 -0.04881 0.00000 0.00000 -0.24499 + 326 12D 0 -0.54358 0.00000 -0.14925 1.17859 0.00000 + 327 12D+1 0.00000 0.82211 0.00000 0.00000 -0.94879 + 328 12D-1 0.27429 0.00000 0.28072 1.13377 0.00000 + 329 12D+2 0.47467 0.00000 -1.03051 -0.00219 0.00000 + 330 12D-2 0.00000 -1.88166 0.00000 0.00000 -0.12753 + 331 13F 0 -0.00543 0.00000 0.01014 -0.00942 0.00000 + 332 13F+1 0.00000 -0.01094 0.00000 0.00000 0.00094 + 333 13F-1 -0.01246 0.00000 0.00177 -0.01709 0.00000 + 334 13F+2 0.00114 0.00000 0.00335 -0.00339 0.00000 + 335 13F-2 0.00000 -0.00056 0.00000 0.00000 -0.01499 + 336 13F+3 0.00000 -0.00690 0.00000 0.00000 0.01190 + 337 13F-3 -0.00373 0.00000 -0.00574 -0.00686 0.00000 + 338 14F 0 -0.08018 0.00000 -0.10506 -0.01718 0.00000 + 339 14F+1 0.00000 0.16831 0.00000 0.00000 -0.08123 + 340 14F-1 -0.00967 0.00000 -0.00113 0.18447 0.00000 + 341 14F+2 -0.08701 0.00000 -0.00814 -0.17666 0.00000 + 342 14F-2 0.00000 -0.02585 0.00000 0.00000 0.00053 + 343 14F+3 0.00000 0.25210 0.00000 0.00000 0.03358 + 344 14F-3 -0.06765 0.00000 0.02316 0.06709 0.00000 + 101 102 103 104 105 + (AU)--V (B3G)--V (B1U)--V (B3G)--V (B1G)--V + Eigenvalues -- 1.32877 1.33912 1.40740 1.43904 1.45257 + 1 1 C 1S 0.00000 0.00000 -0.04035 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.08429 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.76368 0.00000 0.00000 + 4 4S 0.00000 0.00000 26.71586 0.00000 0.00000 + 5 5S 0.00000 0.00000 -1.21979 0.00000 0.00000 + 6 6S 0.00000 0.00000 -6.09111 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.09691 0.00000 -0.00015 0.00000 + 9 7PZ 0.00000 0.00000 -0.04374 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.18367 0.00000 0.18478 0.00000 + 12 8PZ 0.00000 0.00000 0.11834 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -10.91206 0.00000 -3.86370 0.00000 + 15 9PZ 0.00000 0.00000 -17.23546 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -72.91454 0.00000 3.88987 0.00000 + 18 10PZ 0.00000 0.00000 11.54919 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 2.88871 0.00000 -2.14768 0.00000 + 21 11PZ 0.00000 0.00000 0.26325 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.02819 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 -0.00777 0.00000 -0.00165 0.00000 + 25 12D+2 0.00000 0.00000 0.01592 0.00000 0.00000 + 26 12D-2 0.03442 0.00000 0.00000 0.00000 -0.01516 + 27 13D 0 0.00000 0.00000 0.50843 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.12000 0.00000 -0.06563 0.00000 + 30 13D+2 0.00000 0.00000 -0.20727 0.00000 0.00000 + 31 13D-2 -0.08635 0.00000 0.00000 0.00000 0.16521 + 32 14D 0 0.00000 0.00000 6.03783 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 1.14671 0.00000 -13.49825 0.00000 + 35 14D+2 0.00000 0.00000 6.72534 0.00000 0.00000 + 36 14D-2 2.35187 0.00000 0.00000 0.00000 4.87990 + 37 15D 0 0.00000 0.00000 -1.65555 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 -6.47912 0.00000 3.72150 0.00000 + 40 15D+2 0.00000 0.00000 1.77688 0.00000 0.00000 + 41 15D-2 6.96990 0.00000 0.00000 0.00000 0.46826 + 42 16F 0 0.00000 0.00000 -0.00365 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00504 0.00000 -0.02163 0.00000 + 45 16F+2 0.00000 0.00000 0.00003 0.00000 0.00000 + 46 16F-2 0.01458 0.00000 0.00000 0.00000 -0.00466 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.01948 0.00000 -0.01237 0.00000 + 49 17F 0 0.00000 0.00000 -0.87415 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 -0.76321 0.00000 1.07198 0.00000 + 52 17F+2 0.00000 0.00000 -0.33370 0.00000 0.00000 + 53 17F-2 -0.38198 0.00000 0.00000 0.00000 0.38634 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.20286 0.00000 0.59894 0.00000 + 56 18F 0 0.00000 0.00000 -8.71030 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -1.65603 0.00000 7.35373 0.00000 + 59 18F+2 0.00000 0.00000 -7.48037 0.00000 0.00000 + 60 18F-2 -5.75094 0.00000 0.00000 0.00000 2.08933 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 4.33295 0.00000 3.66917 0.00000 + 63 19G 0 0.00000 0.00000 -0.00028 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.03852 0.00000 0.03424 0.00000 + 66 19G+2 0.00000 0.00000 0.01751 0.00000 0.00000 + 67 19G-2 -0.01049 0.00000 0.00000 0.00000 0.01286 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.03192 0.00000 0.03964 0.00000 + 70 19G+4 0.00000 0.00000 0.01722 0.00000 0.00000 + 71 19G-4 -0.01249 0.00000 0.00000 0.00000 -0.00877 + 72 20G 0 0.00000 0.00000 0.95690 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.65734 0.00000 0.50783 0.00000 + 75 20G+2 0.00000 0.00000 1.02968 0.00000 0.00000 + 76 20G-2 0.27003 0.00000 0.00000 0.00000 0.06123 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.23121 0.00000 -0.01236 0.00000 + 79 20G+4 0.00000 0.00000 0.05763 0.00000 0.00000 + 80 20G-4 0.23597 0.00000 0.00000 0.00000 -0.24823 + 81 2 C 1S 0.00000 0.00000 0.04035 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.08429 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.76368 0.00000 0.00000 + 84 4S 0.00000 0.00000 -26.71586 0.00000 0.00000 + 85 5S 0.00000 0.00000 1.21979 0.00000 0.00000 + 86 6S 0.00000 0.00000 6.09111 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.09691 0.00000 0.00015 0.00000 + 89 7PZ 0.00000 0.00000 -0.04374 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -0.18367 0.00000 -0.18478 0.00000 + 92 8PZ 0.00000 0.00000 0.11834 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 10.91206 0.00000 3.86370 0.00000 + 95 9PZ 0.00000 0.00000 -17.23546 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 72.91454 0.00000 -3.88987 0.00000 + 98 10PZ 0.00000 0.00000 11.54919 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 -2.88871 0.00000 2.14768 0.00000 + 101 11PZ 0.00000 0.00000 0.26325 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.02819 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 -0.00777 0.00000 -0.00165 0.00000 + 105 12D+2 0.00000 0.00000 -0.01592 0.00000 0.00000 + 106 12D-2 -0.03442 0.00000 0.00000 0.00000 -0.01516 + 107 13D 0 0.00000 0.00000 -0.50843 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.12000 0.00000 -0.06563 0.00000 + 110 13D+2 0.00000 0.00000 0.20727 0.00000 0.00000 + 111 13D-2 0.08635 0.00000 0.00000 0.00000 0.16521 + 112 14D 0 0.00000 0.00000 -6.03783 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 1.14671 0.00000 -13.49825 0.00000 + 115 14D+2 0.00000 0.00000 -6.72534 0.00000 0.00000 + 116 14D-2 -2.35187 0.00000 0.00000 0.00000 4.87990 + 117 15D 0 0.00000 0.00000 1.65555 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 -6.47912 0.00000 3.72150 0.00000 + 120 15D+2 0.00000 0.00000 -1.77688 0.00000 0.00000 + 121 15D-2 -6.96990 0.00000 0.00000 0.00000 0.46826 + 122 16F 0 0.00000 0.00000 -0.00365 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.00504 0.00000 0.02163 0.00000 + 125 16F+2 0.00000 0.00000 0.00003 0.00000 0.00000 + 126 16F-2 0.01458 0.00000 0.00000 0.00000 0.00466 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 -0.01948 0.00000 0.01237 0.00000 + 129 17F 0 0.00000 0.00000 -0.87415 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.76321 0.00000 -1.07198 0.00000 + 132 17F+2 0.00000 0.00000 -0.33370 0.00000 0.00000 + 133 17F-2 -0.38198 0.00000 0.00000 0.00000 -0.38634 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.20286 0.00000 -0.59894 0.00000 + 136 18F 0 0.00000 0.00000 -8.71030 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 1.65603 0.00000 -7.35373 0.00000 + 139 18F+2 0.00000 0.00000 -7.48037 0.00000 0.00000 + 140 18F-2 -5.75094 0.00000 0.00000 0.00000 -2.08933 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 -4.33295 0.00000 -3.66917 0.00000 + 143 19G 0 0.00000 0.00000 0.00028 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.03852 0.00000 0.03424 0.00000 + 146 19G+2 0.00000 0.00000 -0.01751 0.00000 0.00000 + 147 19G-2 0.01049 0.00000 0.00000 0.00000 0.01286 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.03192 0.00000 0.03964 0.00000 + 150 19G+4 0.00000 0.00000 -0.01722 0.00000 0.00000 + 151 19G-4 0.01249 0.00000 0.00000 0.00000 -0.00877 + 152 20G 0 0.00000 0.00000 -0.95690 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.65734 0.00000 0.50783 0.00000 + 155 20G+2 0.00000 0.00000 -1.02968 0.00000 0.00000 + 156 20G-2 -0.27003 0.00000 0.00000 0.00000 0.06123 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.23121 0.00000 -0.01236 0.00000 + 159 20G+4 0.00000 0.00000 -0.05763 0.00000 0.00000 + 160 20G-4 -0.23597 0.00000 0.00000 0.00000 -0.24823 + 161 3 H 1S 0.00000 -0.00620 -0.01929 -0.01422 0.00000 + 162 2S 0.00000 0.45743 0.34710 0.15008 0.00000 + 163 3S 0.00000 12.12366 -2.05955 16.04367 0.00000 + 164 4S 0.00000 75.26652 -9.93318 -15.19403 0.00000 + 165 5S 0.00000 -0.57105 -0.03113 1.00014 0.00000 + 166 6PX 0.02660 0.00000 0.00000 0.00000 -0.02074 + 167 6PY 0.00000 0.01814 0.01403 0.01439 0.00000 + 168 6PZ 0.00000 0.01591 -0.03024 0.00776 0.00000 + 169 7PX -0.08391 0.00000 0.00000 0.00000 0.06134 + 170 7PY 0.00000 -0.26315 -0.19441 -0.10856 0.00000 + 171 7PZ 0.00000 -0.23318 0.36476 -0.25663 0.00000 + 172 8PX 3.02207 0.00000 0.00000 0.00000 -4.40084 + 173 8PY 0.00000 -1.26743 -1.59950 0.12202 0.00000 + 174 8PZ 0.00000 -2.29654 0.40062 -6.77766 0.00000 + 175 9PX -3.77660 0.00000 0.00000 0.00000 -1.35972 + 176 9PY 0.00000 -11.91250 2.55617 3.51957 0.00000 + 177 9PZ 0.00000 -8.60830 3.89433 0.01250 0.00000 + 178 10D 0 0.00000 -0.00174 0.00177 -0.00634 0.00000 + 179 10D+1 0.00511 0.00000 0.00000 0.00000 -0.01897 + 180 10D-1 0.00000 -0.00184 0.01396 -0.00270 0.00000 + 181 10D+2 0.00000 -0.00038 0.00358 -0.01876 0.00000 + 182 10D-2 0.00249 0.00000 0.00000 0.00000 -0.01930 + 183 11D 0 0.00000 0.00032 -0.23626 0.33725 0.00000 + 184 11D+1 -0.13407 0.00000 0.00000 0.00000 0.22149 + 185 11D-1 0.00000 0.15718 -0.29874 0.30392 0.00000 + 186 11D+2 0.00000 -0.01763 -0.05836 0.28307 0.00000 + 187 11D-2 -0.08325 0.00000 0.00000 0.00000 0.28484 + 188 12D 0 0.00000 0.23352 0.23529 -0.11722 0.00000 + 189 12D+1 1.12137 0.00000 0.00000 0.00000 0.32982 + 190 12D-1 0.00000 -0.18563 -2.90736 0.03157 0.00000 + 191 12D+2 0.00000 -0.75923 -0.64416 0.09238 0.00000 + 192 12D-2 -0.31277 0.00000 0.00000 0.00000 1.25974 + 193 13F 0 0.00000 0.00936 -0.00145 -0.00504 0.00000 + 194 13F+1 0.01156 0.00000 0.00000 0.00000 0.00673 + 195 13F-1 0.00000 -0.00160 0.00712 -0.03975 0.00000 + 196 13F+2 0.00000 -0.00461 0.00244 0.00265 0.00000 + 197 13F-2 0.01843 0.00000 0.00000 0.00000 -0.01874 + 198 13F+3 -0.00861 0.00000 0.00000 0.00000 0.01585 + 199 13F-3 0.00000 -0.01344 -0.00457 -0.01495 0.00000 + 200 14F 0 0.00000 0.03809 -0.11648 0.12831 0.00000 + 201 14F+1 -0.09014 0.00000 0.00000 0.00000 -0.16825 + 202 14F-1 0.00000 0.06123 0.36925 0.02654 0.00000 + 203 14F+2 0.00000 0.07110 -0.23790 -0.09819 0.00000 + 204 14F-2 -0.07899 0.00000 0.00000 0.00000 -0.05581 + 205 14F+3 0.07836 0.00000 0.00000 0.00000 0.08375 + 206 14F-3 0.00000 0.11792 -0.06100 -0.17841 0.00000 + 207 4 H 1S 0.00000 0.00620 -0.01929 0.01422 0.00000 + 208 2S 0.00000 -0.45743 0.34710 -0.15008 0.00000 + 209 3S 0.00000 -12.12366 -2.05955 -16.04367 0.00000 + 210 4S 0.00000 -75.26652 -9.93318 15.19403 0.00000 + 211 5S 0.00000 0.57105 -0.03113 -1.00014 0.00000 + 212 6PX -0.02660 0.00000 0.00000 0.00000 0.02074 + 213 6PY 0.00000 0.01814 -0.01403 0.01439 0.00000 + 214 6PZ 0.00000 -0.01591 -0.03024 -0.00776 0.00000 + 215 7PX 0.08391 0.00000 0.00000 0.00000 -0.06134 + 216 7PY 0.00000 -0.26315 0.19441 -0.10856 0.00000 + 217 7PZ 0.00000 0.23318 0.36476 0.25663 0.00000 + 218 8PX -3.02207 0.00000 0.00000 0.00000 4.40084 + 219 8PY 0.00000 -1.26743 1.59950 0.12202 0.00000 + 220 8PZ 0.00000 2.29654 0.40062 6.77766 0.00000 + 221 9PX 3.77660 0.00000 0.00000 0.00000 1.35972 + 222 9PY 0.00000 -11.91250 -2.55617 3.51957 0.00000 + 223 9PZ 0.00000 8.60830 3.89433 -0.01250 0.00000 + 224 10D 0 0.00000 0.00174 0.00177 0.00634 0.00000 + 225 10D+1 -0.00511 0.00000 0.00000 0.00000 0.01897 + 226 10D-1 0.00000 -0.00184 -0.01396 -0.00270 0.00000 + 227 10D+2 0.00000 0.00038 0.00358 0.01876 0.00000 + 228 10D-2 0.00249 0.00000 0.00000 0.00000 -0.01930 + 229 11D 0 0.00000 -0.00032 -0.23626 -0.33725 0.00000 + 230 11D+1 0.13407 0.00000 0.00000 0.00000 -0.22149 + 231 11D-1 0.00000 0.15718 0.29874 0.30392 0.00000 + 232 11D+2 0.00000 0.01763 -0.05836 -0.28307 0.00000 + 233 11D-2 -0.08325 0.00000 0.00000 0.00000 0.28484 + 234 12D 0 0.00000 -0.23352 0.23529 0.11722 0.00000 + 235 12D+1 -1.12137 0.00000 0.00000 0.00000 -0.32982 + 236 12D-1 0.00000 -0.18563 2.90736 0.03157 0.00000 + 237 12D+2 0.00000 0.75923 -0.64416 -0.09238 0.00000 + 238 12D-2 -0.31277 0.00000 0.00000 0.00000 1.25974 + 239 13F 0 0.00000 -0.00936 -0.00145 0.00504 0.00000 + 240 13F+1 -0.01156 0.00000 0.00000 0.00000 -0.00673 + 241 13F-1 0.00000 -0.00160 -0.00712 -0.03975 0.00000 + 242 13F+2 0.00000 0.00461 0.00244 -0.00265 0.00000 + 243 13F-2 0.01843 0.00000 0.00000 0.00000 -0.01874 + 244 13F+3 0.00861 0.00000 0.00000 0.00000 -0.01585 + 245 13F-3 0.00000 -0.01344 0.00457 -0.01495 0.00000 + 246 14F 0 0.00000 -0.03809 -0.11648 -0.12831 0.00000 + 247 14F+1 0.09014 0.00000 0.00000 0.00000 0.16825 + 248 14F-1 0.00000 0.06123 -0.36925 0.02654 0.00000 + 249 14F+2 0.00000 -0.07110 -0.23790 0.09819 0.00000 + 250 14F-2 -0.07899 0.00000 0.00000 0.00000 -0.05581 + 251 14F+3 -0.07836 0.00000 0.00000 0.00000 -0.08375 + 252 14F-3 0.00000 0.11792 0.06100 -0.17841 0.00000 + 253 5 H 1S 0.00000 0.00620 0.01929 0.01422 0.00000 + 254 2S 0.00000 -0.45743 -0.34710 -0.15008 0.00000 + 255 3S 0.00000 -12.12366 2.05955 -16.04367 0.00000 + 256 4S 0.00000 -75.26652 9.93318 15.19403 0.00000 + 257 5S 0.00000 0.57105 0.03113 -1.00014 0.00000 + 258 6PX -0.02660 0.00000 0.00000 0.00000 -0.02074 + 259 6PY 0.00000 -0.01814 -0.01403 -0.01439 0.00000 + 260 6PZ 0.00000 0.01591 -0.03024 0.00776 0.00000 + 261 7PX 0.08391 0.00000 0.00000 0.00000 0.06134 + 262 7PY 0.00000 0.26315 0.19441 0.10856 0.00000 + 263 7PZ 0.00000 -0.23318 0.36476 -0.25663 0.00000 + 264 8PX -3.02207 0.00000 0.00000 0.00000 -4.40084 + 265 8PY 0.00000 1.26743 1.59950 -0.12202 0.00000 + 266 8PZ 0.00000 -2.29654 0.40062 -6.77766 0.00000 + 267 9PX 3.77660 0.00000 0.00000 0.00000 -1.35972 + 268 9PY 0.00000 11.91250 -2.55617 -3.51957 0.00000 + 269 9PZ 0.00000 -8.60830 3.89433 0.01250 0.00000 + 270 10D 0 0.00000 0.00174 -0.00177 0.00634 0.00000 + 271 10D+1 0.00511 0.00000 0.00000 0.00000 0.01897 + 272 10D-1 0.00000 -0.00184 0.01396 -0.00270 0.00000 + 273 10D+2 0.00000 0.00038 -0.00358 0.01876 0.00000 + 274 10D-2 -0.00249 0.00000 0.00000 0.00000 -0.01930 + 275 11D 0 0.00000 -0.00032 0.23626 -0.33725 0.00000 + 276 11D+1 -0.13407 0.00000 0.00000 0.00000 -0.22149 + 277 11D-1 0.00000 0.15718 -0.29874 0.30392 0.00000 + 278 11D+2 0.00000 0.01763 0.05836 -0.28307 0.00000 + 279 11D-2 0.08325 0.00000 0.00000 0.00000 0.28484 + 280 12D 0 0.00000 -0.23352 -0.23529 0.11722 0.00000 + 281 12D+1 1.12137 0.00000 0.00000 0.00000 -0.32982 + 282 12D-1 0.00000 -0.18563 -2.90736 0.03157 0.00000 + 283 12D+2 0.00000 0.75923 0.64416 -0.09238 0.00000 + 284 12D-2 0.31277 0.00000 0.00000 0.00000 1.25974 + 285 13F 0 0.00000 0.00936 -0.00145 -0.00504 0.00000 + 286 13F+1 -0.01156 0.00000 0.00000 0.00000 0.00673 + 287 13F-1 0.00000 0.00160 -0.00712 0.03975 0.00000 + 288 13F+2 0.00000 -0.00461 0.00244 0.00265 0.00000 + 289 13F-2 0.01843 0.00000 0.00000 0.00000 0.01874 + 290 13F+3 0.00861 0.00000 0.00000 0.00000 0.01585 + 291 13F-3 0.00000 0.01344 0.00457 0.01495 0.00000 + 292 14F 0 0.00000 0.03809 -0.11648 0.12831 0.00000 + 293 14F+1 0.09014 0.00000 0.00000 0.00000 -0.16825 + 294 14F-1 0.00000 -0.06123 -0.36925 -0.02654 0.00000 + 295 14F+2 0.00000 0.07110 -0.23790 -0.09819 0.00000 + 296 14F-2 -0.07899 0.00000 0.00000 0.00000 0.05581 + 297 14F+3 -0.07836 0.00000 0.00000 0.00000 0.08375 + 298 14F-3 0.00000 -0.11792 0.06100 0.17841 0.00000 + 299 6 H 1S 0.00000 -0.00620 0.01929 -0.01422 0.00000 + 300 2S 0.00000 0.45743 -0.34710 0.15008 0.00000 + 301 3S 0.00000 12.12366 2.05955 16.04367 0.00000 + 302 4S 0.00000 75.26652 9.93318 -15.19403 0.00000 + 303 5S 0.00000 -0.57105 0.03113 1.00014 0.00000 + 304 6PX 0.02660 0.00000 0.00000 0.00000 0.02074 + 305 6PY 0.00000 -0.01814 0.01403 -0.01439 0.00000 + 306 6PZ 0.00000 -0.01591 -0.03024 -0.00776 0.00000 + 307 7PX -0.08391 0.00000 0.00000 0.00000 -0.06134 + 308 7PY 0.00000 0.26315 -0.19441 0.10856 0.00000 + 309 7PZ 0.00000 0.23318 0.36476 0.25663 0.00000 + 310 8PX 3.02207 0.00000 0.00000 0.00000 4.40084 + 311 8PY 0.00000 1.26743 -1.59950 -0.12202 0.00000 + 312 8PZ 0.00000 2.29654 0.40062 6.77766 0.00000 + 313 9PX -3.77660 0.00000 0.00000 0.00000 1.35972 + 314 9PY 0.00000 11.91250 2.55617 -3.51957 0.00000 + 315 9PZ 0.00000 8.60830 3.89433 -0.01250 0.00000 + 316 10D 0 0.00000 -0.00174 -0.00177 -0.00634 0.00000 + 317 10D+1 -0.00511 0.00000 0.00000 0.00000 -0.01897 + 318 10D-1 0.00000 -0.00184 -0.01396 -0.00270 0.00000 + 319 10D+2 0.00000 -0.00038 -0.00358 -0.01876 0.00000 + 320 10D-2 -0.00249 0.00000 0.00000 0.00000 -0.01930 + 321 11D 0 0.00000 0.00032 0.23626 0.33725 0.00000 + 322 11D+1 0.13407 0.00000 0.00000 0.00000 0.22149 + 323 11D-1 0.00000 0.15718 0.29874 0.30392 0.00000 + 324 11D+2 0.00000 -0.01763 0.05836 0.28307 0.00000 + 325 11D-2 0.08325 0.00000 0.00000 0.00000 0.28484 + 326 12D 0 0.00000 0.23352 -0.23529 -0.11722 0.00000 + 327 12D+1 -1.12137 0.00000 0.00000 0.00000 0.32982 + 328 12D-1 0.00000 -0.18563 2.90736 0.03157 0.00000 + 329 12D+2 0.00000 -0.75923 0.64416 0.09238 0.00000 + 330 12D-2 0.31277 0.00000 0.00000 0.00000 1.25974 + 331 13F 0 0.00000 -0.00936 -0.00145 0.00504 0.00000 + 332 13F+1 0.01156 0.00000 0.00000 0.00000 -0.00673 + 333 13F-1 0.00000 0.00160 0.00712 0.03975 0.00000 + 334 13F+2 0.00000 0.00461 0.00244 -0.00265 0.00000 + 335 13F-2 0.01843 0.00000 0.00000 0.00000 0.01874 + 336 13F+3 -0.00861 0.00000 0.00000 0.00000 -0.01585 + 337 13F-3 0.00000 0.01344 -0.00457 0.01495 0.00000 + 338 14F 0 0.00000 -0.03809 -0.11648 -0.12831 0.00000 + 339 14F+1 -0.09014 0.00000 0.00000 0.00000 0.16825 + 340 14F-1 0.00000 -0.06123 0.36925 -0.02654 0.00000 + 341 14F+2 0.00000 -0.07110 -0.23790 0.09819 0.00000 + 342 14F-2 -0.07899 0.00000 0.00000 0.00000 0.05581 + 343 14F+3 0.07836 0.00000 0.00000 0.00000 -0.08375 + 344 14F-3 0.00000 -0.11792 -0.06100 0.17841 0.00000 + 106 107 108 109 110 + (B1U)--V (AG)--V (B2U)--V (B2U)--V (B1U)--V + Eigenvalues -- 1.48068 1.49875 1.50079 1.54207 1.54506 + 1 1 C 1S -0.05660 -0.04716 0.00000 0.00000 -0.00393 + 2 2S 0.06776 0.09041 0.00000 0.00000 -0.01338 + 3 3S -1.59408 -0.87330 0.00000 0.00000 -0.06561 + 4 4S 10.18154 15.86870 0.00000 0.00000 5.93921 + 5 5S 90.00293 14.50357 0.00000 0.00000 26.13155 + 6 6S 36.56897 2.39158 0.00000 0.00000 7.99922 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.05509 -0.00706 0.00000 + 9 7PZ -0.02265 0.05272 0.00000 0.00000 -0.00237 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 -0.41914 0.03185 0.00000 + 12 8PZ -0.20282 0.07966 0.00000 0.00000 0.35820 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 -12.96203 2.43567 0.00000 + 15 9PZ 3.03839 6.57727 0.00000 0.00000 -19.50860 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -6.26000 -15.55722 0.00000 + 18 10PZ -22.51984 2.95496 0.00000 0.00000 -12.03629 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 -0.08636 -0.03569 0.00000 + 21 11PZ -5.86088 0.17678 0.00000 0.00000 -1.93155 + 22 12D 0 -0.01944 0.01563 0.00000 0.00000 -0.04391 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.02155 -0.01728 0.00000 + 25 12D+2 0.00332 0.02511 0.00000 0.00000 -0.02632 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.26716 0.01034 0.00000 0.00000 0.50959 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 -0.46224 0.23989 0.00000 + 30 13D+2 -0.45357 -0.37194 0.00000 0.00000 0.35534 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 1.11233 0.37781 0.00000 0.00000 15.26280 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -6.98921 -7.05494 0.00000 + 35 14D+2 -10.22299 -1.57493 0.00000 0.00000 10.01847 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 2.98242 2.04707 0.00000 0.00000 6.43395 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 -4.14343 -1.72376 0.00000 + 40 15D+2 -3.83885 1.22082 0.00000 0.00000 5.14809 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.01288 -0.03620 0.00000 0.00000 -0.01859 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.01641 0.00308 0.00000 + 45 16F+2 -0.03318 -0.03072 0.00000 0.00000 -0.00108 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.02474 -0.01068 0.00000 + 49 17F 0 -0.70088 0.12659 0.00000 0.00000 0.27758 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 -0.43213 -0.65966 0.00000 + 52 17F+2 -0.60493 -0.19989 0.00000 0.00000 0.98472 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 -0.04710 -0.20108 0.00000 + 56 18F 0 -0.33526 0.34732 0.00000 0.00000 -3.58368 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 1.71181 -6.36963 0.00000 + 59 18F+2 1.54632 0.15551 0.00000 0.00000 -3.83797 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 -0.18457 -0.44506 0.00000 + 63 19G 0 -0.01783 -0.01744 0.00000 0.00000 0.01934 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.02550 -0.01647 0.00000 + 66 19G+2 -0.00348 -0.01156 0.00000 0.00000 0.01329 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.02399 -0.01022 0.00000 + 70 19G+4 0.02073 0.01281 0.00000 0.00000 -0.01114 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.22435 0.01657 0.00000 0.00000 -0.01866 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 -0.57203 -0.65285 0.00000 + 75 20G+2 -0.11099 0.01693 0.00000 0.00000 -0.52402 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 -0.12854 -0.02014 0.00000 + 79 20G+4 0.20756 -0.02517 0.00000 0.00000 -0.32756 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.05660 -0.04716 0.00000 0.00000 0.00393 + 82 2S -0.06776 0.09041 0.00000 0.00000 0.01338 + 83 3S 1.59408 -0.87330 0.00000 0.00000 0.06561 + 84 4S -10.18154 15.86870 0.00000 0.00000 -5.93921 + 85 5S -90.00293 14.50357 0.00000 0.00000 -26.13155 + 86 6S -36.56897 2.39158 0.00000 0.00000 -7.99922 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.05509 -0.00706 0.00000 + 89 7PZ -0.02265 -0.05272 0.00000 0.00000 -0.00237 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 -0.41914 0.03185 0.00000 + 92 8PZ -0.20282 -0.07966 0.00000 0.00000 0.35820 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -12.96203 2.43567 0.00000 + 95 9PZ 3.03839 -6.57727 0.00000 0.00000 -19.50860 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -6.26000 -15.55722 0.00000 + 98 10PZ -22.51984 -2.95496 0.00000 0.00000 -12.03629 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 -0.08636 -0.03569 0.00000 + 101 11PZ -5.86088 -0.17678 0.00000 0.00000 -1.93155 + 102 12D 0 0.01944 0.01563 0.00000 0.00000 0.04391 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 -0.02155 0.01728 0.00000 + 105 12D+2 -0.00332 0.02511 0.00000 0.00000 0.02632 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.26716 0.01034 0.00000 0.00000 -0.50959 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.46224 -0.23989 0.00000 + 110 13D+2 0.45357 -0.37194 0.00000 0.00000 -0.35534 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -1.11233 0.37781 0.00000 0.00000 -15.26280 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 6.98921 7.05494 0.00000 + 115 14D+2 10.22299 -1.57493 0.00000 0.00000 -10.01847 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -2.98242 2.04707 0.00000 0.00000 -6.43395 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 4.14343 1.72376 0.00000 + 120 15D+2 3.83885 1.22082 0.00000 0.00000 -5.14809 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.01288 0.03620 0.00000 0.00000 -0.01859 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 -0.01641 0.00308 0.00000 + 125 16F+2 -0.03318 0.03072 0.00000 0.00000 -0.00108 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.02474 -0.01068 0.00000 + 129 17F 0 -0.70088 -0.12659 0.00000 0.00000 0.27758 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -0.43213 -0.65966 0.00000 + 132 17F+2 -0.60493 0.19989 0.00000 0.00000 0.98472 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 -0.04710 -0.20108 0.00000 + 136 18F 0 -0.33526 -0.34732 0.00000 0.00000 -3.58368 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 1.71181 -6.36963 0.00000 + 139 18F+2 1.54632 -0.15551 0.00000 0.00000 -3.83797 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 -0.18457 -0.44506 0.00000 + 143 19G 0 0.01783 -0.01744 0.00000 0.00000 -0.01934 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 -0.02550 0.01647 0.00000 + 146 19G+2 0.00348 -0.01156 0.00000 0.00000 -0.01329 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 -0.02399 0.01022 0.00000 + 150 19G+4 -0.02073 0.01281 0.00000 0.00000 0.01114 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.22435 0.01657 0.00000 0.00000 0.01866 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.57203 0.65285 0.00000 + 155 20G+2 0.11099 0.01693 0.00000 0.00000 0.52402 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.12854 0.02014 0.00000 + 159 20G+4 -0.20756 -0.02517 0.00000 0.00000 0.32756 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.01676 -0.01910 0.00219 0.00131 -0.04558 + 162 2S -0.18620 0.04994 -0.37900 -0.19860 0.12206 + 163 3S -17.15366 -8.49846 14.14036 7.74158 11.30285 + 164 4S -6.50091 -6.73356 11.05749 16.00806 7.11321 + 165 5S 1.42241 -0.37537 0.35621 0.01166 0.71808 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.04443 -0.00105 0.01719 0.00876 0.03259 + 168 6PZ -0.02878 -0.00286 0.00135 0.01865 0.00753 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.46305 0.05647 -0.19258 -0.06613 -0.40091 + 171 7PZ 0.30246 0.05693 0.04534 0.01530 -0.24291 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 3.29730 5.22106 -6.83403 -2.68736 -2.06282 + 174 8PZ 3.66824 2.64538 -2.28256 5.56559 -7.98227 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.59095 3.44377 -3.25793 -2.83789 2.52178 + 177 9PZ -0.92612 -0.10085 1.27670 -0.09765 -4.12330 + 178 10D 0 0.01079 -0.00152 0.00817 0.01441 -0.01302 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.00492 0.00923 -0.00751 0.02088 -0.00507 + 181 10D+2 -0.00236 -0.01943 0.01614 0.00630 -0.00455 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.08375 0.04237 -0.17846 -0.26486 0.22085 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.23061 -0.27689 0.19076 -0.39914 0.28021 + 186 11D+2 0.21037 0.33818 -0.41326 -0.15790 -0.06457 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.31044 0.25680 -1.59698 -0.61704 1.46438 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.79189 -0.78245 0.74105 -1.39201 0.66829 + 191 12D+2 -0.16609 1.15968 -1.04669 0.45140 0.41759 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.00720 -0.00875 0.00413 -0.01719 -0.01037 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00564 0.00444 0.00053 0.03192 -0.01877 + 196 13F+2 -0.01218 -0.01902 0.01775 -0.01004 0.00426 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 -0.00518 -0.01927 0.02402 0.00733 -0.00532 + 200 14F 0 0.03103 0.02150 0.14236 -0.04208 0.15072 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.09346 -0.02167 0.17391 0.01802 0.23239 + 203 14F+2 0.07634 -0.04541 0.08136 -0.15673 0.00278 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.07423 -0.08804 0.02968 -0.04538 -0.06378 + 207 4 H 1S 0.01676 -0.01910 -0.00219 -0.00131 -0.04558 + 208 2S -0.18620 0.04994 0.37900 0.19860 0.12206 + 209 3S -17.15366 -8.49846 -14.14036 -7.74158 11.30285 + 210 4S -6.50091 -6.73356 -11.05749 -16.00806 7.11321 + 211 5S 1.42241 -0.37537 -0.35621 -0.01166 0.71808 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.04443 0.00105 0.01719 0.00876 -0.03259 + 214 6PZ -0.02878 -0.00286 -0.00135 -0.01865 0.00753 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.46305 -0.05647 -0.19258 -0.06613 0.40091 + 217 7PZ 0.30246 0.05693 -0.04534 -0.01530 -0.24291 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY -3.29730 -5.22106 -6.83403 -2.68736 2.06282 + 220 8PZ 3.66824 2.64538 2.28256 -5.56559 -7.98227 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.59095 -3.44377 -3.25793 -2.83789 -2.52178 + 223 9PZ -0.92612 -0.10085 -1.27670 0.09765 -4.12330 + 224 10D 0 0.01079 -0.00152 -0.00817 -0.01441 -0.01302 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00492 -0.00923 -0.00751 0.02088 0.00507 + 227 10D+2 -0.00236 -0.01943 -0.01614 -0.00630 -0.00455 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.08375 0.04237 0.17846 0.26486 0.22085 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.23061 0.27689 0.19076 -0.39914 -0.28021 + 232 11D+2 0.21037 0.33818 0.41326 0.15790 -0.06457 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.31044 0.25680 1.59698 0.61704 1.46438 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.79189 0.78245 0.74105 -1.39201 -0.66829 + 237 12D+2 -0.16609 1.15968 1.04669 -0.45140 0.41759 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00720 -0.00875 -0.00413 0.01719 -0.01037 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.00564 -0.00444 0.00053 0.03192 0.01877 + 242 13F+2 -0.01218 -0.01902 -0.01775 0.01004 0.00426 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00518 0.01927 0.02402 0.00733 0.00532 + 246 14F 0 0.03103 0.02150 -0.14236 0.04208 0.15072 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.09346 0.02167 0.17391 0.01802 -0.23239 + 249 14F+2 0.07634 -0.04541 -0.08136 0.15673 0.00278 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.07423 0.08804 0.02968 -0.04538 0.06378 + 253 5 H 1S -0.01676 -0.01910 0.00219 0.00131 0.04558 + 254 2S 0.18620 0.04994 -0.37900 -0.19860 -0.12206 + 255 3S 17.15366 -8.49846 14.14036 7.74158 -11.30285 + 256 4S 6.50091 -6.73356 11.05749 16.00806 -7.11321 + 257 5S -1.42241 -0.37537 0.35621 0.01166 -0.71808 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.04443 -0.00105 0.01719 0.00876 -0.03259 + 260 6PZ -0.02878 0.00286 -0.00135 -0.01865 0.00753 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.46305 0.05647 -0.19258 -0.06613 0.40091 + 263 7PZ 0.30246 -0.05693 -0.04534 -0.01530 -0.24291 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -3.29730 5.22106 -6.83403 -2.68736 2.06282 + 266 8PZ 3.66824 -2.64538 2.28256 -5.56559 -7.98227 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.59095 3.44377 -3.25793 -2.83789 -2.52178 + 269 9PZ -0.92612 0.10085 -1.27670 0.09765 -4.12330 + 270 10D 0 -0.01079 -0.00152 0.00817 0.01441 0.01302 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 -0.00492 -0.00923 0.00751 -0.02088 -0.00507 + 273 10D+2 0.00236 -0.01943 0.01614 0.00630 0.00455 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.08375 0.04237 -0.17846 -0.26486 -0.22085 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.23061 0.27689 -0.19076 0.39914 0.28021 + 278 11D+2 -0.21037 0.33818 -0.41326 -0.15790 0.06457 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.31044 0.25680 -1.59698 -0.61704 -1.46438 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.79189 0.78245 -0.74105 1.39201 0.66829 + 283 12D+2 0.16609 1.15968 -1.04669 0.45140 -0.41759 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.00720 0.00875 -0.00413 0.01719 -0.01037 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 -0.00564 0.00444 0.00053 0.03192 0.01877 + 288 13F+2 -0.01218 0.01902 -0.01775 0.01004 0.00426 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00518 -0.01927 0.02402 0.00733 0.00532 + 292 14F 0 0.03103 -0.02150 -0.14236 0.04208 0.15072 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.09346 -0.02167 0.17391 0.01802 -0.23239 + 295 14F+2 0.07634 0.04541 -0.08136 0.15673 0.00278 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.07423 -0.08804 0.02968 -0.04538 0.06378 + 299 6 H 1S -0.01676 -0.01910 -0.00219 -0.00131 0.04558 + 300 2S 0.18620 0.04994 0.37900 0.19860 -0.12206 + 301 3S 17.15366 -8.49846 -14.14036 -7.74158 -11.30285 + 302 4S 6.50091 -6.73356 -11.05749 -16.00806 -7.11321 + 303 5S -1.42241 -0.37537 -0.35621 -0.01166 -0.71808 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY -0.04443 0.00105 0.01719 0.00876 0.03259 + 306 6PZ -0.02878 0.00286 0.00135 0.01865 0.00753 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.46305 -0.05647 -0.19258 -0.06613 -0.40091 + 309 7PZ 0.30246 -0.05693 0.04534 0.01530 -0.24291 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 3.29730 -5.22106 -6.83403 -2.68736 -2.06282 + 312 8PZ 3.66824 -2.64538 -2.28256 5.56559 -7.98227 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.59095 -3.44377 -3.25793 -2.83789 2.52178 + 315 9PZ -0.92612 0.10085 1.27670 -0.09765 -4.12330 + 316 10D 0 -0.01079 -0.00152 -0.00817 -0.01441 0.01302 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00492 0.00923 0.00751 -0.02088 0.00507 + 319 10D+2 0.00236 -0.01943 -0.01614 -0.00630 0.00455 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.08375 0.04237 0.17846 0.26486 -0.22085 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.23061 -0.27689 -0.19076 0.39914 -0.28021 + 324 11D+2 -0.21037 0.33818 0.41326 0.15790 0.06457 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.31044 0.25680 1.59698 0.61704 -1.46438 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.79189 -0.78245 -0.74105 1.39201 -0.66829 + 329 12D+2 0.16609 1.15968 1.04669 -0.45140 -0.41759 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00720 0.00875 0.00413 -0.01719 -0.01037 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00564 -0.00444 0.00053 0.03192 -0.01877 + 334 13F+2 -0.01218 0.01902 0.01775 -0.01004 0.00426 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00518 0.01927 0.02402 0.00733 -0.00532 + 338 14F 0 0.03103 -0.02150 0.14236 -0.04208 0.15072 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.09346 0.02167 0.17391 0.01802 0.23239 + 341 14F+2 0.07634 0.04541 0.08136 -0.15673 0.00278 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.07423 0.08804 0.02968 -0.04538 -0.06378 + 111 112 113 114 115 + (B2G)--V (AU)--V (AG)--V (B3U)--V (AG)--V + Eigenvalues -- 1.60396 1.60511 1.66175 1.68076 1.71116 + 1 1 C 1S 0.00000 0.00000 -0.00453 0.00000 -0.00854 + 2 2S 0.00000 0.00000 0.00691 0.00000 -0.00253 + 3 3S 0.00000 0.00000 -0.17854 0.00000 -0.22332 + 4 4S 0.00000 0.00000 5.24116 0.00000 -0.49025 + 5 5S 0.00000 0.00000 12.65668 0.00000 13.91948 + 6 6S 0.00000 0.00000 -0.08996 0.00000 0.51695 + 7 7PX -0.02445 0.00000 0.00000 -0.07454 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.01570 0.00000 0.02147 + 10 8PX -0.01532 0.00000 0.00000 -0.12119 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.19894 0.00000 0.59878 + 13 9PX 0.06993 0.00000 0.00000 1.89158 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -3.48337 0.00000 -5.24392 + 16 10PX -1.08405 0.00000 0.00000 1.35732 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 1.33445 0.00000 1.76261 + 19 11PX 0.27500 0.00000 0.00000 0.17113 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -0.28261 0.00000 -0.29634 + 22 12D 0 0.00000 0.00000 -0.00008 0.00000 0.01670 + 23 12D+1 -0.01861 0.00000 0.00000 -0.01092 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00806 0.00000 -0.01223 + 26 12D-2 0.00000 0.00011 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.14089 0.00000 -0.33414 + 28 13D+1 0.20057 0.00000 0.00000 -0.22560 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.20741 0.00000 -0.09771 + 31 13D-2 0.00000 0.23830 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -8.42499 0.00000 -4.29233 + 33 14D+1 9.53303 0.00000 0.00000 1.66975 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -4.40744 0.00000 -3.27406 + 36 14D-2 0.00000 10.28123 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -3.18313 0.00000 -4.34589 + 38 15D+1 2.68789 0.00000 0.00000 0.01597 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -1.25593 0.00000 -2.32772 + 41 15D-2 0.00000 5.88103 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.00793 0.00000 -0.00914 + 43 16F+1 0.01495 0.00000 0.00000 0.01820 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00157 0.00000 -0.01081 + 46 16F-2 0.00000 0.00557 0.00000 0.00000 0.00000 + 47 16F+3 -0.00035 0.00000 0.00000 -0.01711 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.00232 0.00000 0.08773 + 50 17F+1 -0.28717 0.00000 0.00000 0.01484 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.28475 0.00000 0.47922 + 53 17F-2 0.00000 0.32810 0.00000 0.00000 0.00000 + 54 17F+3 -0.36111 0.00000 0.00000 0.10764 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -1.56081 0.00000 -0.78268 + 57 18F+1 -1.92040 0.00000 0.00000 1.16062 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 -0.51809 0.00000 -1.71007 + 60 18F-2 0.00000 -3.81557 0.00000 0.00000 0.00000 + 61 18F+3 -3.48101 0.00000 0.00000 -0.19029 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.02416 0.00000 0.00257 + 64 19G+1 0.01886 0.00000 0.00000 -0.03402 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.02026 0.00000 0.02224 + 67 19G-2 0.00000 -0.01791 0.00000 0.00000 0.00000 + 68 19G+3 0.00196 0.00000 0.00000 -0.01305 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00956 0.00000 0.00663 + 71 19G-4 0.00000 -0.00050 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.13622 0.00000 0.54246 + 73 20G+1 0.01667 0.00000 0.00000 0.46897 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.63869 0.00000 0.39392 + 76 20G-2 0.00000 0.42461 0.00000 0.00000 0.00000 + 77 20G+3 -0.56735 0.00000 0.00000 0.06259 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.16656 0.00000 -0.02429 + 80 20G-4 0.00000 -0.38921 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00453 0.00000 -0.00854 + 82 2S 0.00000 0.00000 0.00691 0.00000 -0.00253 + 83 3S 0.00000 0.00000 -0.17854 0.00000 -0.22332 + 84 4S 0.00000 0.00000 5.24116 0.00000 -0.49025 + 85 5S 0.00000 0.00000 12.65668 0.00000 13.91948 + 86 6S 0.00000 0.00000 -0.08996 0.00000 0.51695 + 87 7PX 0.02445 0.00000 0.00000 -0.07454 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 -0.01570 0.00000 -0.02147 + 90 8PX 0.01532 0.00000 0.00000 -0.12119 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -0.19894 0.00000 -0.59878 + 93 9PX -0.06993 0.00000 0.00000 1.89158 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 3.48337 0.00000 5.24392 + 96 10PX 1.08405 0.00000 0.00000 1.35732 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 -1.33445 0.00000 -1.76261 + 99 11PX -0.27500 0.00000 0.00000 0.17113 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.28261 0.00000 0.29634 + 102 12D 0 0.00000 0.00000 -0.00008 0.00000 0.01670 + 103 12D+1 -0.01861 0.00000 0.00000 0.01092 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00806 0.00000 -0.01223 + 106 12D-2 0.00000 -0.00011 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.14089 0.00000 -0.33414 + 108 13D+1 0.20057 0.00000 0.00000 0.22560 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -0.20741 0.00000 -0.09771 + 111 13D-2 0.00000 -0.23830 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -8.42499 0.00000 -4.29233 + 113 14D+1 9.53303 0.00000 0.00000 -1.66975 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 -4.40744 0.00000 -3.27406 + 116 14D-2 0.00000 -10.28123 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -3.18313 0.00000 -4.34589 + 118 15D+1 2.68789 0.00000 0.00000 -0.01597 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 -1.25593 0.00000 -2.32772 + 121 15D-2 0.00000 -5.88103 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00793 0.00000 0.00914 + 123 16F+1 -0.01495 0.00000 0.00000 0.01820 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 -0.00157 0.00000 0.01081 + 126 16F-2 0.00000 0.00557 0.00000 0.00000 0.00000 + 127 16F+3 0.00035 0.00000 0.00000 -0.01711 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00232 0.00000 -0.08773 + 130 17F+1 0.28717 0.00000 0.00000 0.01484 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 -0.28475 0.00000 -0.47922 + 133 17F-2 0.00000 0.32810 0.00000 0.00000 0.00000 + 134 17F+3 0.36111 0.00000 0.00000 0.10764 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 1.56081 0.00000 0.78268 + 137 18F+1 1.92040 0.00000 0.00000 1.16062 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.51809 0.00000 1.71007 + 140 18F-2 0.00000 -3.81557 0.00000 0.00000 0.00000 + 141 18F+3 3.48101 0.00000 0.00000 -0.19029 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.02416 0.00000 0.00257 + 144 19G+1 0.01886 0.00000 0.00000 0.03402 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 -0.02026 0.00000 0.02224 + 147 19G-2 0.00000 0.01791 0.00000 0.00000 0.00000 + 148 19G+3 0.00196 0.00000 0.00000 0.01305 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00956 0.00000 0.00663 + 151 19G-4 0.00000 0.00050 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.13622 0.00000 0.54246 + 153 20G+1 0.01667 0.00000 0.00000 -0.46897 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.63869 0.00000 0.39392 + 156 20G-2 0.00000 -0.42461 0.00000 0.00000 0.00000 + 157 20G+3 -0.56735 0.00000 0.00000 -0.06259 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.16656 0.00000 -0.02429 + 160 20G-4 0.00000 0.38921 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.01215 0.00000 -0.02044 + 162 2S 0.00000 0.00000 0.21054 0.00000 0.50128 + 163 3S 0.00000 0.00000 -5.36702 0.00000 -3.25588 + 164 4S 0.00000 0.00000 -3.98306 0.00000 -4.78726 + 165 5S 0.00000 0.00000 -0.00573 0.00000 -0.04402 + 166 6PX -0.01443 0.00341 0.00000 -0.00594 0.00000 + 167 6PY 0.00000 0.00000 0.00120 0.00000 0.00990 + 168 6PZ 0.00000 0.00000 -0.00448 0.00000 -0.01232 + 169 7PX -0.00451 -0.06946 0.00000 0.05081 0.00000 + 170 7PY 0.00000 0.00000 -0.09159 0.00000 -0.25711 + 171 7PZ 0.00000 0.00000 0.05285 0.00000 0.04990 + 172 8PX -5.58905 -3.75941 0.00000 -1.23479 0.00000 + 173 8PY 0.00000 0.00000 -1.93230 0.00000 -1.78187 + 174 8PZ 0.00000 0.00000 4.98890 0.00000 2.74925 + 175 9PX -2.72019 -4.91408 0.00000 -0.69589 0.00000 + 176 9PY 0.00000 0.00000 -1.00262 0.00000 -1.97930 + 177 9PZ 0.00000 0.00000 3.03771 0.00000 3.72128 + 178 10D 0 0.00000 0.00000 0.02310 0.00000 0.01001 + 179 10D+1 -0.01189 -0.01889 0.00000 0.00286 0.00000 + 180 10D-1 0.00000 0.00000 0.01407 0.00000 0.00937 + 181 10D+2 0.00000 0.00000 0.01269 0.00000 0.00886 + 182 10D-2 -0.02545 -0.02455 0.00000 -0.01864 0.00000 + 183 11D 0 0.00000 0.00000 -0.37109 0.00000 -0.28597 + 184 11D+1 0.19673 0.21324 0.00000 -0.04043 0.00000 + 185 11D-1 0.00000 0.00000 -0.21433 0.00000 -0.12321 + 186 11D+2 0.00000 0.00000 -0.14432 0.00000 -0.14135 + 187 11D-2 0.35025 0.36235 0.00000 0.14656 0.00000 + 188 12D 0 0.00000 0.00000 -0.83789 0.00000 -1.35558 + 189 12D+1 1.12749 2.48012 0.00000 -0.19963 0.00000 + 190 12D-1 0.00000 0.00000 -1.27272 0.00000 -1.09369 + 191 12D+2 0.00000 0.00000 -1.33524 0.00000 -1.02914 + 192 12D-2 1.07205 1.35050 0.00000 0.78499 0.00000 + 193 13F 0 0.00000 0.00000 0.00287 0.00000 0.01996 + 194 13F+1 0.00091 0.00559 0.00000 0.01223 0.00000 + 195 13F-1 0.00000 0.00000 0.02695 0.00000 0.00341 + 196 13F+2 0.00000 0.00000 0.00971 0.00000 -0.02351 + 197 13F-2 -0.01320 -0.00774 0.00000 -0.01100 0.00000 + 198 13F+3 0.00838 0.01666 0.00000 -0.01472 0.00000 + 199 13F-3 0.00000 0.00000 -0.00751 0.00000 -0.00210 + 200 14F 0 0.00000 0.00000 0.11910 0.00000 -0.20157 + 201 14F+1 0.02634 -0.26127 0.00000 -0.19056 0.00000 + 202 14F-1 0.00000 0.00000 -0.08697 0.00000 0.58908 + 203 14F+2 0.00000 0.00000 -0.28952 0.00000 0.35634 + 204 14F-2 -0.14028 -0.15926 0.00000 0.23545 0.00000 + 205 14F+3 0.11563 0.16573 0.00000 0.57683 0.00000 + 206 14F-3 0.00000 0.00000 0.21550 0.00000 0.02373 + 207 4 H 1S 0.00000 0.00000 -0.01215 0.00000 -0.02044 + 208 2S 0.00000 0.00000 0.21054 0.00000 0.50128 + 209 3S 0.00000 0.00000 -5.36702 0.00000 -3.25588 + 210 4S 0.00000 0.00000 -3.98306 0.00000 -4.78726 + 211 5S 0.00000 0.00000 -0.00573 0.00000 -0.04402 + 212 6PX -0.01443 -0.00341 0.00000 -0.00594 0.00000 + 213 6PY 0.00000 0.00000 -0.00120 0.00000 -0.00990 + 214 6PZ 0.00000 0.00000 -0.00448 0.00000 -0.01232 + 215 7PX -0.00451 0.06946 0.00000 0.05081 0.00000 + 216 7PY 0.00000 0.00000 0.09159 0.00000 0.25711 + 217 7PZ 0.00000 0.00000 0.05285 0.00000 0.04990 + 218 8PX -5.58905 3.75941 0.00000 -1.23479 0.00000 + 219 8PY 0.00000 0.00000 1.93230 0.00000 1.78187 + 220 8PZ 0.00000 0.00000 4.98890 0.00000 2.74925 + 221 9PX -2.72019 4.91408 0.00000 -0.69589 0.00000 + 222 9PY 0.00000 0.00000 1.00262 0.00000 1.97930 + 223 9PZ 0.00000 0.00000 3.03771 0.00000 3.72128 + 224 10D 0 0.00000 0.00000 0.02310 0.00000 0.01001 + 225 10D+1 -0.01189 0.01889 0.00000 0.00286 0.00000 + 226 10D-1 0.00000 0.00000 -0.01407 0.00000 -0.00937 + 227 10D+2 0.00000 0.00000 0.01269 0.00000 0.00886 + 228 10D-2 0.02545 -0.02455 0.00000 0.01864 0.00000 + 229 11D 0 0.00000 0.00000 -0.37109 0.00000 -0.28597 + 230 11D+1 0.19673 -0.21324 0.00000 -0.04043 0.00000 + 231 11D-1 0.00000 0.00000 0.21433 0.00000 0.12321 + 232 11D+2 0.00000 0.00000 -0.14432 0.00000 -0.14135 + 233 11D-2 -0.35025 0.36235 0.00000 -0.14656 0.00000 + 234 12D 0 0.00000 0.00000 -0.83789 0.00000 -1.35558 + 235 12D+1 1.12749 -2.48012 0.00000 -0.19963 0.00000 + 236 12D-1 0.00000 0.00000 1.27272 0.00000 1.09369 + 237 12D+2 0.00000 0.00000 -1.33524 0.00000 -1.02914 + 238 12D-2 -1.07205 1.35050 0.00000 -0.78499 0.00000 + 239 13F 0 0.00000 0.00000 0.00287 0.00000 0.01996 + 240 13F+1 0.00091 -0.00559 0.00000 0.01223 0.00000 + 241 13F-1 0.00000 0.00000 -0.02695 0.00000 -0.00341 + 242 13F+2 0.00000 0.00000 0.00971 0.00000 -0.02351 + 243 13F-2 0.01320 -0.00774 0.00000 0.01100 0.00000 + 244 13F+3 0.00838 -0.01666 0.00000 -0.01472 0.00000 + 245 13F-3 0.00000 0.00000 0.00751 0.00000 0.00210 + 246 14F 0 0.00000 0.00000 0.11910 0.00000 -0.20157 + 247 14F+1 0.02634 0.26127 0.00000 -0.19056 0.00000 + 248 14F-1 0.00000 0.00000 0.08697 0.00000 -0.58908 + 249 14F+2 0.00000 0.00000 -0.28952 0.00000 0.35634 + 250 14F-2 0.14028 -0.15926 0.00000 -0.23545 0.00000 + 251 14F+3 0.11563 -0.16573 0.00000 0.57683 0.00000 + 252 14F-3 0.00000 0.00000 -0.21550 0.00000 -0.02373 + 253 5 H 1S 0.00000 0.00000 -0.01215 0.00000 -0.02044 + 254 2S 0.00000 0.00000 0.21054 0.00000 0.50128 + 255 3S 0.00000 0.00000 -5.36702 0.00000 -3.25588 + 256 4S 0.00000 0.00000 -3.98306 0.00000 -4.78726 + 257 5S 0.00000 0.00000 -0.00573 0.00000 -0.04402 + 258 6PX 0.01443 -0.00341 0.00000 -0.00594 0.00000 + 259 6PY 0.00000 0.00000 0.00120 0.00000 0.00990 + 260 6PZ 0.00000 0.00000 0.00448 0.00000 0.01232 + 261 7PX 0.00451 0.06946 0.00000 0.05081 0.00000 + 262 7PY 0.00000 0.00000 -0.09159 0.00000 -0.25711 + 263 7PZ 0.00000 0.00000 -0.05285 0.00000 -0.04990 + 264 8PX 5.58905 3.75941 0.00000 -1.23479 0.00000 + 265 8PY 0.00000 0.00000 -1.93230 0.00000 -1.78187 + 266 8PZ 0.00000 0.00000 -4.98890 0.00000 -2.74925 + 267 9PX 2.72019 4.91408 0.00000 -0.69589 0.00000 + 268 9PY 0.00000 0.00000 -1.00262 0.00000 -1.97930 + 269 9PZ 0.00000 0.00000 -3.03771 0.00000 -3.72128 + 270 10D 0 0.00000 0.00000 0.02310 0.00000 0.01001 + 271 10D+1 -0.01189 -0.01889 0.00000 -0.00286 0.00000 + 272 10D-1 0.00000 0.00000 -0.01407 0.00000 -0.00937 + 273 10D+2 0.00000 0.00000 0.01269 0.00000 0.00886 + 274 10D-2 0.02545 0.02455 0.00000 -0.01864 0.00000 + 275 11D 0 0.00000 0.00000 -0.37109 0.00000 -0.28597 + 276 11D+1 0.19673 0.21324 0.00000 0.04043 0.00000 + 277 11D-1 0.00000 0.00000 0.21433 0.00000 0.12321 + 278 11D+2 0.00000 0.00000 -0.14432 0.00000 -0.14135 + 279 11D-2 -0.35025 -0.36235 0.00000 0.14656 0.00000 + 280 12D 0 0.00000 0.00000 -0.83789 0.00000 -1.35558 + 281 12D+1 1.12749 2.48012 0.00000 0.19963 0.00000 + 282 12D-1 0.00000 0.00000 1.27272 0.00000 1.09369 + 283 12D+2 0.00000 0.00000 -1.33524 0.00000 -1.02914 + 284 12D-2 -1.07205 -1.35050 0.00000 0.78499 0.00000 + 285 13F 0 0.00000 0.00000 -0.00287 0.00000 -0.01996 + 286 13F+1 -0.00091 -0.00559 0.00000 0.01223 0.00000 + 287 13F-1 0.00000 0.00000 0.02695 0.00000 0.00341 + 288 13F+2 0.00000 0.00000 -0.00971 0.00000 0.02351 + 289 13F-2 -0.01320 -0.00774 0.00000 0.01100 0.00000 + 290 13F+3 -0.00838 -0.01666 0.00000 -0.01472 0.00000 + 291 13F-3 0.00000 0.00000 -0.00751 0.00000 -0.00210 + 292 14F 0 0.00000 0.00000 -0.11910 0.00000 0.20157 + 293 14F+1 -0.02634 0.26127 0.00000 -0.19056 0.00000 + 294 14F-1 0.00000 0.00000 -0.08697 0.00000 0.58908 + 295 14F+2 0.00000 0.00000 0.28952 0.00000 -0.35634 + 296 14F-2 -0.14028 -0.15926 0.00000 -0.23545 0.00000 + 297 14F+3 -0.11563 -0.16573 0.00000 0.57683 0.00000 + 298 14F-3 0.00000 0.00000 0.21550 0.00000 0.02373 + 299 6 H 1S 0.00000 0.00000 -0.01215 0.00000 -0.02044 + 300 2S 0.00000 0.00000 0.21054 0.00000 0.50128 + 301 3S 0.00000 0.00000 -5.36702 0.00000 -3.25588 + 302 4S 0.00000 0.00000 -3.98306 0.00000 -4.78726 + 303 5S 0.00000 0.00000 -0.00573 0.00000 -0.04402 + 304 6PX 0.01443 0.00341 0.00000 -0.00594 0.00000 + 305 6PY 0.00000 0.00000 -0.00120 0.00000 -0.00990 + 306 6PZ 0.00000 0.00000 0.00448 0.00000 0.01232 + 307 7PX 0.00451 -0.06946 0.00000 0.05081 0.00000 + 308 7PY 0.00000 0.00000 0.09159 0.00000 0.25711 + 309 7PZ 0.00000 0.00000 -0.05285 0.00000 -0.04990 + 310 8PX 5.58905 -3.75941 0.00000 -1.23479 0.00000 + 311 8PY 0.00000 0.00000 1.93230 0.00000 1.78187 + 312 8PZ 0.00000 0.00000 -4.98890 0.00000 -2.74925 + 313 9PX 2.72019 -4.91408 0.00000 -0.69589 0.00000 + 314 9PY 0.00000 0.00000 1.00262 0.00000 1.97930 + 315 9PZ 0.00000 0.00000 -3.03771 0.00000 -3.72128 + 316 10D 0 0.00000 0.00000 0.02310 0.00000 0.01001 + 317 10D+1 -0.01189 0.01889 0.00000 -0.00286 0.00000 + 318 10D-1 0.00000 0.00000 0.01407 0.00000 0.00937 + 319 10D+2 0.00000 0.00000 0.01269 0.00000 0.00886 + 320 10D-2 -0.02545 0.02455 0.00000 0.01864 0.00000 + 321 11D 0 0.00000 0.00000 -0.37109 0.00000 -0.28597 + 322 11D+1 0.19673 -0.21324 0.00000 0.04043 0.00000 + 323 11D-1 0.00000 0.00000 -0.21433 0.00000 -0.12321 + 324 11D+2 0.00000 0.00000 -0.14432 0.00000 -0.14135 + 325 11D-2 0.35025 -0.36235 0.00000 -0.14656 0.00000 + 326 12D 0 0.00000 0.00000 -0.83789 0.00000 -1.35558 + 327 12D+1 1.12749 -2.48012 0.00000 0.19963 0.00000 + 328 12D-1 0.00000 0.00000 -1.27272 0.00000 -1.09369 + 329 12D+2 0.00000 0.00000 -1.33524 0.00000 -1.02914 + 330 12D-2 1.07205 -1.35050 0.00000 -0.78499 0.00000 + 331 13F 0 0.00000 0.00000 -0.00287 0.00000 -0.01996 + 332 13F+1 -0.00091 0.00559 0.00000 0.01223 0.00000 + 333 13F-1 0.00000 0.00000 -0.02695 0.00000 -0.00341 + 334 13F+2 0.00000 0.00000 -0.00971 0.00000 0.02351 + 335 13F-2 0.01320 -0.00774 0.00000 -0.01100 0.00000 + 336 13F+3 -0.00838 0.01666 0.00000 -0.01472 0.00000 + 337 13F-3 0.00000 0.00000 0.00751 0.00000 0.00210 + 338 14F 0 0.00000 0.00000 -0.11910 0.00000 0.20157 + 339 14F+1 -0.02634 -0.26127 0.00000 -0.19056 0.00000 + 340 14F-1 0.00000 0.00000 0.08697 0.00000 -0.58908 + 341 14F+2 0.00000 0.00000 0.28952 0.00000 -0.35634 + 342 14F-2 0.14028 -0.15926 0.00000 0.23545 0.00000 + 343 14F+3 -0.11563 0.16573 0.00000 0.57683 0.00000 + 344 14F-3 0.00000 0.00000 -0.21550 0.00000 -0.02373 + 116 117 118 119 120 + (B3G)--V (B1G)--V (B1U)--V (AG)--V (B2G)--V + Eigenvalues -- 1.71791 1.72264 1.72662 1.79734 1.80101 + 1 1 C 1S 0.00000 0.00000 0.01483 0.00934 0.00000 + 2 2S 0.00000 0.00000 -0.05272 0.01818 0.00000 + 3 3S 0.00000 0.00000 0.23282 -0.79548 0.00000 + 4 4S 0.00000 0.00000 -6.94981 12.61864 0.00000 + 5 5S 0.00000 0.00000 -16.45740 11.35099 0.00000 + 6 6S 0.00000 0.00000 18.21322 -0.28804 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.03127 + 8 7PY -0.04053 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.02165 -0.03427 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.18445 + 11 8PY -0.58516 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.08852 0.04016 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 2.72078 + 14 9PY -9.39477 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -17.37192 3.01853 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.85512 + 17 10PY 41.14065 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 37.80026 2.10644 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.29103 + 20 11PY 3.10029 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -1.62394 -0.25483 0.00000 + 22 12D 0 0.00000 0.00000 -0.00500 0.00956 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00080 + 24 12D-1 0.01739 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.02446 0.04821 0.00000 + 26 12D-2 0.00000 0.03357 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.16956 -0.09213 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.08075 + 29 13D-1 -0.57402 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.37537 -0.80784 0.00000 + 31 13D-2 0.00000 -0.29974 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 2.27145 -1.69737 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -1.95838 + 34 14D-1 1.27185 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 4.35626 -2.97689 0.00000 + 36 14D-2 0.00000 -0.88368 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -9.37855 -2.33965 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.36210 + 39 15D-1 0.97376 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -9.54937 -1.21800 0.00000 + 41 15D-2 0.00000 -0.11605 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.01259 -0.05765 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.01378 + 44 16F-1 0.00314 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.03348 -0.03300 0.00000 + 46 16F-2 0.00000 0.00135 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.01220 + 48 16F-3 0.01367 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.31186 0.06067 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.13500 + 51 17F-1 0.41332 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.06543 -0.58385 0.00000 + 53 17F-2 0.00000 -0.50161 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.41733 + 55 17F-3 0.11372 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -7.94752 1.03687 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.70615 + 58 18F-1 1.56637 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 -8.50994 0.40673 0.00000 + 60 18F-2 0.00000 -1.13969 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.39708 + 62 18F-3 -1.78760 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.03964 -0.02270 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.04666 + 65 19G-1 -0.01133 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.02573 0.00144 0.00000 + 67 19G-2 0.00000 0.00591 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.01083 + 69 19G-3 0.02631 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 -0.00152 0.00720 0.00000 + 71 19G-4 0.00000 0.04329 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.04591 0.03820 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.47029 + 74 20G-1 -0.07098 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.20354 -0.13613 0.00000 + 76 20G-2 0.00000 -0.36201 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.36351 + 78 20G-3 -0.53226 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.05544 0.17871 0.00000 + 80 20G-4 0.00000 -0.24013 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.01483 0.00934 0.00000 + 82 2S 0.00000 0.00000 0.05272 0.01818 0.00000 + 83 3S 0.00000 0.00000 -0.23282 -0.79548 0.00000 + 84 4S 0.00000 0.00000 6.94981 12.61864 0.00000 + 85 5S 0.00000 0.00000 16.45740 11.35099 0.00000 + 86 6S 0.00000 0.00000 -18.21322 -0.28804 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.03127 + 88 7PY 0.04053 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 -0.02165 0.03427 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.18445 + 91 8PY 0.58516 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -0.08852 -0.04016 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 -2.72078 + 94 9PY 9.39477 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -17.37192 -3.01853 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 -0.85512 + 97 10PY -41.14065 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 37.80026 -2.10644 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 -0.29103 + 100 11PY -3.10029 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -1.62394 0.25483 0.00000 + 102 12D 0 0.00000 0.00000 0.00500 0.00956 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00080 + 104 12D-1 0.01739 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.02446 0.04821 0.00000 + 106 12D-2 0.00000 0.03357 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.16956 -0.09213 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 -0.08075 + 109 13D-1 -0.57402 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -0.37537 -0.80784 0.00000 + 111 13D-2 0.00000 -0.29974 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -2.27145 -1.69737 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 -1.95838 + 114 14D-1 1.27185 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 -4.35626 -2.97689 0.00000 + 116 14D-2 0.00000 -0.88368 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 9.37855 -2.33965 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -0.36210 + 119 15D-1 0.97376 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 9.54937 -1.21800 0.00000 + 121 15D-2 0.00000 -0.11605 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.01259 0.05765 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01378 + 124 16F-1 -0.00314 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.03348 0.03300 0.00000 + 126 16F-2 0.00000 -0.00135 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 -0.01220 + 128 16F-3 -0.01367 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.31186 -0.06067 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.13500 + 131 17F-1 -0.41332 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.06543 0.58385 0.00000 + 133 17F-2 0.00000 0.50161 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.41733 + 135 17F-3 -0.11372 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 -7.94752 -1.03687 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.70615 + 138 18F-1 -1.56637 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 -8.50994 -0.40673 0.00000 + 140 18F-2 0.00000 1.13969 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 -0.39708 + 142 18F-3 1.78760 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.03964 -0.02270 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.04666 + 145 19G-1 -0.01133 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 -0.02573 0.00144 0.00000 + 147 19G-2 0.00000 0.00591 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 -0.01083 + 149 19G-3 0.02631 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00152 0.00720 0.00000 + 151 19G-4 0.00000 0.04329 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.04591 0.03820 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 -0.47029 + 154 20G-1 -0.07098 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 -0.20354 -0.13613 0.00000 + 156 20G-2 0.00000 -0.36201 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 -0.36351 + 158 20G-3 -0.53226 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.05544 0.17871 0.00000 + 160 20G-4 0.00000 -0.24013 0.00000 0.00000 0.00000 + 161 3 H 1S 0.02482 0.00000 0.01090 0.03652 0.00000 + 162 2S -0.55965 0.00000 -0.17845 0.42393 0.00000 + 163 3S 3.20148 0.00000 1.24840 -8.48089 0.00000 + 164 4S -30.65497 0.00000 -28.58643 -3.45696 0.00000 + 165 5S -1.78354 0.00000 0.04385 0.03268 0.00000 + 166 6PX 0.00000 -0.00578 0.00000 0.00000 0.03134 + 167 6PY -0.00782 0.00000 -0.00309 -0.06224 0.00000 + 168 6PZ -0.00028 0.00000 -0.00434 -0.01970 0.00000 + 169 7PX 0.00000 0.03831 0.00000 0.00000 -0.25917 + 170 7PY 0.09762 0.00000 -0.02007 0.51138 0.00000 + 171 7PZ 0.04717 0.00000 0.02732 0.19695 0.00000 + 172 8PX 0.00000 1.69071 0.00000 0.00000 -0.26517 + 173 8PY -4.79008 0.00000 -7.96528 2.37236 0.00000 + 174 8PZ -5.00845 0.00000 -3.56743 3.07092 0.00000 + 175 9PX 0.00000 0.55597 0.00000 0.00000 -0.16046 + 176 9PY 3.05962 0.00000 -2.70251 -0.54094 0.00000 + 177 9PZ 2.53812 0.00000 5.53555 2.16533 0.00000 + 178 10D 0 -0.00888 0.00000 0.00471 0.00697 0.00000 + 179 10D+1 0.00000 -0.00562 0.00000 0.00000 -0.00920 + 180 10D-1 -0.02695 0.00000 -0.00829 0.00027 0.00000 + 181 10D+2 0.00809 0.00000 0.02840 -0.00398 0.00000 + 182 10D-2 0.00000 0.02197 0.00000 0.00000 -0.00179 + 183 11D 0 0.11268 0.00000 -0.13792 -0.04851 0.00000 + 184 11D+1 0.00000 0.01900 0.00000 0.00000 0.17617 + 185 11D-1 0.44646 0.00000 0.23512 -0.30414 0.00000 + 186 11D+2 -0.19405 0.00000 -0.45504 0.27681 0.00000 + 187 11D-2 0.00000 -0.31938 0.00000 0.00000 0.13515 + 188 12D 0 0.20779 0.00000 -0.49010 -1.12475 0.00000 + 189 12D+1 0.00000 0.28701 0.00000 0.00000 0.84666 + 190 12D-1 2.54851 0.00000 0.08530 -0.31461 0.00000 + 191 12D+2 -0.83477 0.00000 -3.18076 0.24128 0.00000 + 192 12D-2 0.00000 -0.97849 0.00000 0.00000 0.04223 + 193 13F 0 0.00281 0.00000 0.01696 -0.01276 0.00000 + 194 13F+1 0.00000 0.01728 0.00000 0.00000 -0.01231 + 195 13F-1 -0.00986 0.00000 0.00251 0.01046 0.00000 + 196 13F+2 0.02243 0.00000 0.02031 -0.02325 0.00000 + 197 13F-2 0.00000 -0.00519 0.00000 0.00000 0.01215 + 198 13F+3 0.00000 -0.01407 0.00000 0.00000 0.01928 + 199 13F-3 0.01763 0.00000 0.01813 -0.00516 0.00000 + 200 14F 0 0.20512 0.00000 -0.06101 0.22820 0.00000 + 201 14F+1 0.00000 -0.61809 0.00000 0.00000 0.09666 + 202 14F-1 -0.12296 0.00000 0.15057 0.29971 0.00000 + 203 14F+2 0.26956 0.00000 -0.01943 -0.12178 0.00000 + 204 14F-2 0.00000 0.38831 0.00000 0.00000 -0.68765 + 205 14F+3 0.00000 -0.52057 0.00000 0.00000 -0.46592 + 206 14F-3 -0.11564 0.00000 0.31237 -0.34680 0.00000 + 207 4 H 1S -0.02482 0.00000 0.01090 0.03652 0.00000 + 208 2S 0.55965 0.00000 -0.17845 0.42393 0.00000 + 209 3S -3.20148 0.00000 1.24840 -8.48089 0.00000 + 210 4S 30.65497 0.00000 -28.58643 -3.45696 0.00000 + 211 5S 1.78354 0.00000 0.04385 0.03268 0.00000 + 212 6PX 0.00000 0.00578 0.00000 0.00000 0.03134 + 213 6PY -0.00782 0.00000 0.00309 0.06224 0.00000 + 214 6PZ 0.00028 0.00000 -0.00434 -0.01970 0.00000 + 215 7PX 0.00000 -0.03831 0.00000 0.00000 -0.25917 + 216 7PY 0.09762 0.00000 0.02007 -0.51138 0.00000 + 217 7PZ -0.04717 0.00000 0.02732 0.19695 0.00000 + 218 8PX 0.00000 -1.69071 0.00000 0.00000 -0.26517 + 219 8PY -4.79008 0.00000 7.96528 -2.37236 0.00000 + 220 8PZ 5.00845 0.00000 -3.56743 3.07092 0.00000 + 221 9PX 0.00000 -0.55597 0.00000 0.00000 -0.16046 + 222 9PY 3.05962 0.00000 2.70251 0.54094 0.00000 + 223 9PZ -2.53812 0.00000 5.53555 2.16533 0.00000 + 224 10D 0 0.00888 0.00000 0.00471 0.00697 0.00000 + 225 10D+1 0.00000 0.00562 0.00000 0.00000 -0.00920 + 226 10D-1 -0.02695 0.00000 0.00829 -0.00027 0.00000 + 227 10D+2 -0.00809 0.00000 0.02840 -0.00398 0.00000 + 228 10D-2 0.00000 0.02197 0.00000 0.00000 0.00179 + 229 11D 0 -0.11268 0.00000 -0.13792 -0.04851 0.00000 + 230 11D+1 0.00000 -0.01900 0.00000 0.00000 0.17617 + 231 11D-1 0.44646 0.00000 -0.23512 0.30414 0.00000 + 232 11D+2 0.19405 0.00000 -0.45504 0.27681 0.00000 + 233 11D-2 0.00000 -0.31938 0.00000 0.00000 -0.13515 + 234 12D 0 -0.20779 0.00000 -0.49010 -1.12475 0.00000 + 235 12D+1 0.00000 -0.28701 0.00000 0.00000 0.84666 + 236 12D-1 2.54851 0.00000 -0.08530 0.31461 0.00000 + 237 12D+2 0.83477 0.00000 -3.18076 0.24128 0.00000 + 238 12D-2 0.00000 -0.97849 0.00000 0.00000 -0.04223 + 239 13F 0 -0.00281 0.00000 0.01696 -0.01276 0.00000 + 240 13F+1 0.00000 -0.01728 0.00000 0.00000 -0.01231 + 241 13F-1 -0.00986 0.00000 -0.00251 -0.01046 0.00000 + 242 13F+2 -0.02243 0.00000 0.02031 -0.02325 0.00000 + 243 13F-2 0.00000 -0.00519 0.00000 0.00000 -0.01215 + 244 13F+3 0.00000 0.01407 0.00000 0.00000 0.01928 + 245 13F-3 0.01763 0.00000 -0.01813 0.00516 0.00000 + 246 14F 0 -0.20512 0.00000 -0.06101 0.22820 0.00000 + 247 14F+1 0.00000 0.61809 0.00000 0.00000 0.09666 + 248 14F-1 -0.12296 0.00000 -0.15057 -0.29971 0.00000 + 249 14F+2 -0.26956 0.00000 -0.01943 -0.12178 0.00000 + 250 14F-2 0.00000 0.38831 0.00000 0.00000 0.68765 + 251 14F+3 0.00000 0.52057 0.00000 0.00000 -0.46592 + 252 14F-3 -0.11564 0.00000 -0.31237 0.34680 0.00000 + 253 5 H 1S -0.02482 0.00000 -0.01090 0.03652 0.00000 + 254 2S 0.55965 0.00000 0.17845 0.42393 0.00000 + 255 3S -3.20148 0.00000 -1.24840 -8.48089 0.00000 + 256 4S 30.65497 0.00000 28.58643 -3.45696 0.00000 + 257 5S 1.78354 0.00000 -0.04385 0.03268 0.00000 + 258 6PX 0.00000 -0.00578 0.00000 0.00000 -0.03134 + 259 6PY 0.00782 0.00000 0.00309 -0.06224 0.00000 + 260 6PZ -0.00028 0.00000 -0.00434 0.01970 0.00000 + 261 7PX 0.00000 0.03831 0.00000 0.00000 0.25917 + 262 7PY -0.09762 0.00000 0.02007 0.51138 0.00000 + 263 7PZ 0.04717 0.00000 0.02732 -0.19695 0.00000 + 264 8PX 0.00000 1.69071 0.00000 0.00000 0.26517 + 265 8PY 4.79008 0.00000 7.96528 2.37236 0.00000 + 266 8PZ -5.00845 0.00000 -3.56743 -3.07092 0.00000 + 267 9PX 0.00000 0.55597 0.00000 0.00000 0.16046 + 268 9PY -3.05962 0.00000 2.70251 -0.54094 0.00000 + 269 9PZ 2.53812 0.00000 5.53555 -2.16533 0.00000 + 270 10D 0 0.00888 0.00000 -0.00471 0.00697 0.00000 + 271 10D+1 0.00000 0.00562 0.00000 0.00000 -0.00920 + 272 10D-1 -0.02695 0.00000 -0.00829 -0.00027 0.00000 + 273 10D+2 -0.00809 0.00000 -0.02840 -0.00398 0.00000 + 274 10D-2 0.00000 0.02197 0.00000 0.00000 0.00179 + 275 11D 0 -0.11268 0.00000 0.13792 -0.04851 0.00000 + 276 11D+1 0.00000 -0.01900 0.00000 0.00000 0.17617 + 277 11D-1 0.44646 0.00000 0.23512 0.30414 0.00000 + 278 11D+2 0.19405 0.00000 0.45504 0.27681 0.00000 + 279 11D-2 0.00000 -0.31938 0.00000 0.00000 -0.13515 + 280 12D 0 -0.20779 0.00000 0.49010 -1.12475 0.00000 + 281 12D+1 0.00000 -0.28701 0.00000 0.00000 0.84666 + 282 12D-1 2.54851 0.00000 0.08530 0.31461 0.00000 + 283 12D+2 0.83477 0.00000 3.18076 0.24128 0.00000 + 284 12D-2 0.00000 -0.97849 0.00000 0.00000 -0.04223 + 285 13F 0 0.00281 0.00000 0.01696 0.01276 0.00000 + 286 13F+1 0.00000 0.01728 0.00000 0.00000 0.01231 + 287 13F-1 0.00986 0.00000 -0.00251 0.01046 0.00000 + 288 13F+2 0.02243 0.00000 0.02031 0.02325 0.00000 + 289 13F-2 0.00000 0.00519 0.00000 0.00000 0.01215 + 290 13F+3 0.00000 -0.01407 0.00000 0.00000 -0.01928 + 291 13F-3 -0.01763 0.00000 -0.01813 -0.00516 0.00000 + 292 14F 0 0.20512 0.00000 -0.06101 -0.22820 0.00000 + 293 14F+1 0.00000 -0.61809 0.00000 0.00000 -0.09666 + 294 14F-1 0.12296 0.00000 -0.15057 0.29971 0.00000 + 295 14F+2 0.26956 0.00000 -0.01943 0.12178 0.00000 + 296 14F-2 0.00000 -0.38831 0.00000 0.00000 -0.68765 + 297 14F+3 0.00000 -0.52057 0.00000 0.00000 0.46592 + 298 14F-3 0.11564 0.00000 -0.31237 -0.34680 0.00000 + 299 6 H 1S 0.02482 0.00000 -0.01090 0.03652 0.00000 + 300 2S -0.55965 0.00000 0.17845 0.42393 0.00000 + 301 3S 3.20148 0.00000 -1.24840 -8.48089 0.00000 + 302 4S -30.65497 0.00000 28.58643 -3.45696 0.00000 + 303 5S -1.78354 0.00000 -0.04385 0.03268 0.00000 + 304 6PX 0.00000 0.00578 0.00000 0.00000 -0.03134 + 305 6PY 0.00782 0.00000 -0.00309 0.06224 0.00000 + 306 6PZ 0.00028 0.00000 -0.00434 0.01970 0.00000 + 307 7PX 0.00000 -0.03831 0.00000 0.00000 0.25917 + 308 7PY -0.09762 0.00000 -0.02007 -0.51138 0.00000 + 309 7PZ -0.04717 0.00000 0.02732 -0.19695 0.00000 + 310 8PX 0.00000 -1.69071 0.00000 0.00000 0.26517 + 311 8PY 4.79008 0.00000 -7.96528 -2.37236 0.00000 + 312 8PZ 5.00845 0.00000 -3.56743 -3.07092 0.00000 + 313 9PX 0.00000 -0.55597 0.00000 0.00000 0.16046 + 314 9PY -3.05962 0.00000 -2.70251 0.54094 0.00000 + 315 9PZ -2.53812 0.00000 5.53555 -2.16533 0.00000 + 316 10D 0 -0.00888 0.00000 -0.00471 0.00697 0.00000 + 317 10D+1 0.00000 -0.00562 0.00000 0.00000 -0.00920 + 318 10D-1 -0.02695 0.00000 0.00829 0.00027 0.00000 + 319 10D+2 0.00809 0.00000 -0.02840 -0.00398 0.00000 + 320 10D-2 0.00000 0.02197 0.00000 0.00000 -0.00179 + 321 11D 0 0.11268 0.00000 0.13792 -0.04851 0.00000 + 322 11D+1 0.00000 0.01900 0.00000 0.00000 0.17617 + 323 11D-1 0.44646 0.00000 -0.23512 -0.30414 0.00000 + 324 11D+2 -0.19405 0.00000 0.45504 0.27681 0.00000 + 325 11D-2 0.00000 -0.31938 0.00000 0.00000 0.13515 + 326 12D 0 0.20779 0.00000 0.49010 -1.12475 0.00000 + 327 12D+1 0.00000 0.28701 0.00000 0.00000 0.84666 + 328 12D-1 2.54851 0.00000 -0.08530 -0.31461 0.00000 + 329 12D+2 -0.83477 0.00000 3.18076 0.24128 0.00000 + 330 12D-2 0.00000 -0.97849 0.00000 0.00000 0.04223 + 331 13F 0 -0.00281 0.00000 0.01696 0.01276 0.00000 + 332 13F+1 0.00000 -0.01728 0.00000 0.00000 0.01231 + 333 13F-1 0.00986 0.00000 0.00251 -0.01046 0.00000 + 334 13F+2 -0.02243 0.00000 0.02031 0.02325 0.00000 + 335 13F-2 0.00000 0.00519 0.00000 0.00000 -0.01215 + 336 13F+3 0.00000 0.01407 0.00000 0.00000 -0.01928 + 337 13F-3 -0.01763 0.00000 0.01813 0.00516 0.00000 + 338 14F 0 -0.20512 0.00000 -0.06101 -0.22820 0.00000 + 339 14F+1 0.00000 0.61809 0.00000 0.00000 -0.09666 + 340 14F-1 0.12296 0.00000 0.15057 -0.29971 0.00000 + 341 14F+2 -0.26956 0.00000 -0.01943 0.12178 0.00000 + 342 14F-2 0.00000 -0.38831 0.00000 0.00000 0.68765 + 343 14F+3 0.00000 0.52057 0.00000 0.00000 0.46592 + 344 14F-3 0.11564 0.00000 0.31237 0.34680 0.00000 + 121 122 123 124 125 + (B2U)--V (B3U)--V (B3G)--V (AU)--V (B1G)--V + Eigenvalues -- 1.81096 1.82590 1.83505 1.88157 1.88433 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 -0.04769 0.00000 0.00000 0.00000 + 8 7PY -0.04887 0.00000 0.00912 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 -0.45151 0.00000 0.00000 0.00000 + 11 8PY -0.11628 0.00000 0.43485 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 6.28999 0.00000 0.00000 0.00000 + 14 9PY 7.48975 0.00000 -18.49278 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.95333 0.00000 0.00000 0.00000 + 17 10PY -0.25336 0.00000 -29.40761 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.21160 0.00000 0.00000 0.00000 + 20 11PY -0.37101 0.00000 -2.11817 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.02908 0.00000 0.00000 0.00000 + 24 12D-1 0.00240 0.00000 -0.00420 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 -0.00282 0.05263 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.47574 0.00000 0.00000 0.00000 + 29 13D-1 -0.04625 0.00000 -0.22534 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 -0.01361 -0.13824 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.94876 0.00000 0.00000 0.00000 + 34 14D-1 2.28733 0.00000 -32.98653 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 1.59687 0.35476 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.19286 0.00000 0.00000 0.00000 + 39 15D-1 -0.12876 0.00000 4.25790 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 -1.38638 0.16631 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00911 0.00000 0.00000 0.00000 + 44 16F-1 0.00591 0.00000 -0.00300 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.02322 -0.00605 + 47 16F+3 0.00000 -0.01715 0.00000 0.00000 0.00000 + 48 16F-3 0.01283 0.00000 0.00030 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 -0.07793 0.00000 0.00000 0.00000 + 51 17F-1 -0.35992 0.00000 -1.57915 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 -0.78279 -0.19690 + 54 17F+3 0.00000 -0.25148 0.00000 0.00000 0.00000 + 55 17F-3 -0.53535 0.00000 0.45656 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 -1.83861 0.00000 0.00000 0.00000 + 58 18F-1 -0.47241 0.00000 1.97998 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 -1.14880 2.01852 + 61 18F+3 0.00000 -0.24451 0.00000 0.00000 0.00000 + 62 18F-3 0.30066 0.00000 2.85366 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 -0.03024 0.00000 0.00000 0.00000 + 65 19G-1 -0.04922 0.00000 0.04513 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 -0.06327 -0.05013 + 68 19G+3 0.00000 -0.05560 0.00000 0.00000 0.00000 + 69 19G-3 -0.00165 0.00000 0.02333 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 -0.00405 0.03058 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.01343 0.00000 0.00000 0.00000 + 74 20G-1 0.05342 0.00000 0.57405 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 1.81198 0.35604 + 77 20G+3 0.00000 0.06415 0.00000 0.00000 0.00000 + 78 20G-3 -0.23762 0.00000 0.72468 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.47718 0.16314 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 -0.04769 0.00000 0.00000 0.00000 + 88 7PY -0.04887 0.00000 -0.00912 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 -0.45151 0.00000 0.00000 0.00000 + 91 8PY -0.11628 0.00000 -0.43485 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 6.28999 0.00000 0.00000 0.00000 + 94 9PY 7.48975 0.00000 18.49278 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.95333 0.00000 0.00000 0.00000 + 97 10PY -0.25336 0.00000 29.40761 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.21160 0.00000 0.00000 0.00000 + 100 11PY -0.37101 0.00000 2.11817 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.02908 0.00000 0.00000 0.00000 + 104 12D-1 -0.00240 0.00000 -0.00420 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00282 0.05263 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 -0.47574 0.00000 0.00000 0.00000 + 109 13D-1 0.04625 0.00000 -0.22534 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.01361 -0.13824 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 -0.94876 0.00000 0.00000 0.00000 + 114 14D-1 -2.28733 0.00000 -32.98653 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 -1.59687 0.35476 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 -0.19286 0.00000 0.00000 0.00000 + 119 15D-1 0.12876 0.00000 4.25790 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 1.38638 0.16631 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00911 0.00000 0.00000 0.00000 + 124 16F-1 0.00591 0.00000 0.00300 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.02322 0.00605 + 127 16F+3 0.00000 -0.01715 0.00000 0.00000 0.00000 + 128 16F-3 0.01283 0.00000 -0.00030 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 -0.07793 0.00000 0.00000 0.00000 + 131 17F-1 -0.35992 0.00000 1.57915 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 -0.78279 0.19690 + 134 17F+3 0.00000 -0.25148 0.00000 0.00000 0.00000 + 135 17F-3 -0.53535 0.00000 -0.45656 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 -1.83861 0.00000 0.00000 0.00000 + 138 18F-1 -0.47241 0.00000 -1.97998 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 -1.14880 -2.01852 + 141 18F+3 0.00000 -0.24451 0.00000 0.00000 0.00000 + 142 18F-3 0.30066 0.00000 -2.85366 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.03024 0.00000 0.00000 0.00000 + 145 19G-1 0.04922 0.00000 0.04513 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.06327 -0.05013 + 148 19G+3 0.00000 0.05560 0.00000 0.00000 0.00000 + 149 19G-3 0.00165 0.00000 0.02333 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00405 0.03058 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 -0.01343 0.00000 0.00000 0.00000 + 154 20G-1 -0.05342 0.00000 0.57405 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 -1.81198 0.35604 + 157 20G+3 0.00000 -0.06415 0.00000 0.00000 0.00000 + 158 20G-3 0.23762 0.00000 0.72468 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 -0.47718 0.16314 + 161 3 H 1S 0.02543 0.00000 -0.05868 0.00000 0.00000 + 162 2S -0.12271 0.00000 0.47058 0.00000 0.00000 + 163 3S -5.66899 0.00000 43.67225 0.00000 0.00000 + 164 4S 0.51611 0.00000 11.99009 0.00000 0.00000 + 165 5S 0.31867 0.00000 1.28945 0.00000 0.00000 + 166 6PX 0.00000 0.00139 0.00000 -0.00464 -0.03794 + 167 6PY -0.00709 0.00000 0.04691 0.00000 0.00000 + 168 6PZ -0.02831 0.00000 0.02766 0.00000 0.00000 + 169 7PX 0.00000 -0.00538 0.00000 0.02740 0.22541 + 170 7PY 0.13180 0.00000 -0.60052 0.00000 0.00000 + 171 7PZ 0.25656 0.00000 -0.38059 0.00000 0.00000 + 172 8PX 0.00000 -1.92252 0.00000 0.08627 -0.92752 + 173 8PY 1.78025 0.00000 -11.08099 0.00000 0.00000 + 174 8PZ 1.90612 0.00000 -3.18806 0.00000 0.00000 + 175 9PX 0.00000 -0.89103 0.00000 1.09028 -0.13650 + 176 9PY 0.15698 0.00000 -2.87113 0.00000 0.00000 + 177 9PZ 0.38221 0.00000 -1.72678 0.00000 0.00000 + 178 10D 0 0.00266 0.00000 0.02444 0.00000 0.00000 + 179 10D+1 0.00000 -0.01238 0.00000 0.02853 0.02307 + 180 10D-1 0.01204 0.00000 0.00030 0.00000 0.00000 + 181 10D+2 0.00256 0.00000 0.00233 0.00000 0.00000 + 182 10D-2 0.00000 -0.00679 0.00000 -0.01366 0.00511 + 183 11D 0 -0.18062 0.00000 -0.34471 0.00000 0.00000 + 184 11D+1 0.00000 0.18552 0.00000 -0.44730 -0.27988 + 185 11D-1 -0.22715 0.00000 0.17651 0.00000 0.00000 + 186 11D+2 -0.02213 0.00000 -0.28609 0.00000 0.00000 + 187 11D-2 0.00000 0.17745 0.00000 0.15190 -0.11907 + 188 12D 0 -0.24625 0.00000 -2.25681 0.00000 0.00000 + 189 12D+1 0.00000 1.40711 0.00000 -1.09842 -1.11702 + 190 12D-1 -0.81145 0.00000 0.24604 0.00000 0.00000 + 191 12D+2 0.04728 0.00000 -0.47544 0.00000 0.00000 + 192 12D-2 0.00000 0.99668 0.00000 0.65404 0.27657 + 193 13F 0 0.02226 0.00000 -0.00374 0.00000 0.00000 + 194 13F+1 0.00000 -0.01634 0.00000 0.01376 -0.00789 + 195 13F-1 -0.00257 0.00000 0.01361 0.00000 0.00000 + 196 13F+2 -0.01109 0.00000 0.00069 0.00000 0.00000 + 197 13F-2 0.00000 0.00243 0.00000 0.00299 0.00523 + 198 13F+3 0.00000 0.01913 0.00000 -0.00531 -0.00444 + 199 13F-3 0.01512 0.00000 0.01406 0.00000 0.00000 + 200 14F 0 -0.27482 0.00000 0.45036 0.00000 0.00000 + 201 14F+1 0.00000 0.13102 0.00000 0.64628 0.52992 + 202 14F-1 0.69430 0.00000 0.13584 0.00000 0.00000 + 203 14F+2 0.00921 0.00000 0.04738 0.00000 0.00000 + 204 14F-2 0.00000 -0.77581 0.00000 0.82109 0.44618 + 205 14F+3 0.00000 0.26442 0.00000 0.61551 -0.12997 + 206 14F-3 -0.21433 0.00000 -0.10590 0.00000 0.00000 + 207 4 H 1S -0.02543 0.00000 0.05868 0.00000 0.00000 + 208 2S 0.12271 0.00000 -0.47058 0.00000 0.00000 + 209 3S 5.66899 0.00000 -43.67225 0.00000 0.00000 + 210 4S -0.51611 0.00000 -11.99009 0.00000 0.00000 + 211 5S -0.31867 0.00000 -1.28945 0.00000 0.00000 + 212 6PX 0.00000 0.00139 0.00000 0.00464 0.03794 + 213 6PY -0.00709 0.00000 0.04691 0.00000 0.00000 + 214 6PZ 0.02831 0.00000 -0.02766 0.00000 0.00000 + 215 7PX 0.00000 -0.00538 0.00000 -0.02740 -0.22541 + 216 7PY 0.13180 0.00000 -0.60052 0.00000 0.00000 + 217 7PZ -0.25656 0.00000 0.38059 0.00000 0.00000 + 218 8PX 0.00000 -1.92252 0.00000 -0.08627 0.92752 + 219 8PY 1.78025 0.00000 -11.08099 0.00000 0.00000 + 220 8PZ -1.90612 0.00000 3.18806 0.00000 0.00000 + 221 9PX 0.00000 -0.89103 0.00000 -1.09028 0.13650 + 222 9PY 0.15698 0.00000 -2.87113 0.00000 0.00000 + 223 9PZ -0.38221 0.00000 1.72678 0.00000 0.00000 + 224 10D 0 -0.00266 0.00000 -0.02444 0.00000 0.00000 + 225 10D+1 0.00000 -0.01238 0.00000 -0.02853 -0.02307 + 226 10D-1 0.01204 0.00000 0.00030 0.00000 0.00000 + 227 10D+2 -0.00256 0.00000 -0.00233 0.00000 0.00000 + 228 10D-2 0.00000 0.00679 0.00000 -0.01366 0.00511 + 229 11D 0 0.18062 0.00000 0.34471 0.00000 0.00000 + 230 11D+1 0.00000 0.18552 0.00000 0.44730 0.27988 + 231 11D-1 -0.22715 0.00000 0.17651 0.00000 0.00000 + 232 11D+2 0.02213 0.00000 0.28609 0.00000 0.00000 + 233 11D-2 0.00000 -0.17745 0.00000 0.15190 -0.11907 + 234 12D 0 0.24625 0.00000 2.25681 0.00000 0.00000 + 235 12D+1 0.00000 1.40711 0.00000 1.09842 1.11702 + 236 12D-1 -0.81145 0.00000 0.24604 0.00000 0.00000 + 237 12D+2 -0.04728 0.00000 0.47544 0.00000 0.00000 + 238 12D-2 0.00000 -0.99668 0.00000 0.65404 0.27657 + 239 13F 0 -0.02226 0.00000 0.00374 0.00000 0.00000 + 240 13F+1 0.00000 -0.01634 0.00000 -0.01376 0.00789 + 241 13F-1 -0.00257 0.00000 0.01361 0.00000 0.00000 + 242 13F+2 0.01109 0.00000 -0.00069 0.00000 0.00000 + 243 13F-2 0.00000 -0.00243 0.00000 0.00299 0.00523 + 244 13F+3 0.00000 0.01913 0.00000 0.00531 0.00444 + 245 13F-3 0.01512 0.00000 0.01406 0.00000 0.00000 + 246 14F 0 0.27482 0.00000 -0.45036 0.00000 0.00000 + 247 14F+1 0.00000 0.13102 0.00000 -0.64628 -0.52992 + 248 14F-1 0.69430 0.00000 0.13584 0.00000 0.00000 + 249 14F+2 -0.00921 0.00000 -0.04738 0.00000 0.00000 + 250 14F-2 0.00000 0.77581 0.00000 0.82109 0.44618 + 251 14F+3 0.00000 0.26442 0.00000 -0.61551 0.12997 + 252 14F-3 -0.21433 0.00000 -0.10590 0.00000 0.00000 + 253 5 H 1S 0.02543 0.00000 0.05868 0.00000 0.00000 + 254 2S -0.12271 0.00000 -0.47058 0.00000 0.00000 + 255 3S -5.66899 0.00000 -43.67225 0.00000 0.00000 + 256 4S 0.51611 0.00000 -11.99009 0.00000 0.00000 + 257 5S 0.31867 0.00000 -1.28945 0.00000 0.00000 + 258 6PX 0.00000 0.00139 0.00000 0.00464 -0.03794 + 259 6PY -0.00709 0.00000 -0.04691 0.00000 0.00000 + 260 6PZ 0.02831 0.00000 0.02766 0.00000 0.00000 + 261 7PX 0.00000 -0.00538 0.00000 -0.02740 0.22541 + 262 7PY 0.13180 0.00000 0.60052 0.00000 0.00000 + 263 7PZ -0.25656 0.00000 -0.38059 0.00000 0.00000 + 264 8PX 0.00000 -1.92252 0.00000 -0.08627 -0.92752 + 265 8PY 1.78025 0.00000 11.08099 0.00000 0.00000 + 266 8PZ -1.90612 0.00000 -3.18806 0.00000 0.00000 + 267 9PX 0.00000 -0.89103 0.00000 -1.09028 -0.13650 + 268 9PY 0.15698 0.00000 2.87113 0.00000 0.00000 + 269 9PZ -0.38221 0.00000 -1.72678 0.00000 0.00000 + 270 10D 0 0.00266 0.00000 -0.02444 0.00000 0.00000 + 271 10D+1 0.00000 0.01238 0.00000 0.02853 -0.02307 + 272 10D-1 -0.01204 0.00000 0.00030 0.00000 0.00000 + 273 10D+2 0.00256 0.00000 -0.00233 0.00000 0.00000 + 274 10D-2 0.00000 -0.00679 0.00000 0.01366 0.00511 + 275 11D 0 -0.18062 0.00000 0.34471 0.00000 0.00000 + 276 11D+1 0.00000 -0.18552 0.00000 -0.44730 0.27988 + 277 11D-1 0.22715 0.00000 0.17651 0.00000 0.00000 + 278 11D+2 -0.02213 0.00000 0.28609 0.00000 0.00000 + 279 11D-2 0.00000 0.17745 0.00000 -0.15190 -0.11907 + 280 12D 0 -0.24625 0.00000 2.25681 0.00000 0.00000 + 281 12D+1 0.00000 -1.40711 0.00000 -1.09842 1.11702 + 282 12D-1 0.81145 0.00000 0.24604 0.00000 0.00000 + 283 12D+2 0.04728 0.00000 0.47544 0.00000 0.00000 + 284 12D-2 0.00000 0.99668 0.00000 -0.65404 0.27657 + 285 13F 0 -0.02226 0.00000 -0.00374 0.00000 0.00000 + 286 13F+1 0.00000 -0.01634 0.00000 -0.01376 -0.00789 + 287 13F-1 -0.00257 0.00000 -0.01361 0.00000 0.00000 + 288 13F+2 0.01109 0.00000 0.00069 0.00000 0.00000 + 289 13F-2 0.00000 -0.00243 0.00000 0.00299 -0.00523 + 290 13F+3 0.00000 0.01913 0.00000 0.00531 -0.00444 + 291 13F-3 0.01512 0.00000 -0.01406 0.00000 0.00000 + 292 14F 0 0.27482 0.00000 0.45036 0.00000 0.00000 + 293 14F+1 0.00000 0.13102 0.00000 -0.64628 0.52992 + 294 14F-1 0.69430 0.00000 -0.13584 0.00000 0.00000 + 295 14F+2 -0.00921 0.00000 0.04738 0.00000 0.00000 + 296 14F-2 0.00000 0.77581 0.00000 0.82109 -0.44618 + 297 14F+3 0.00000 0.26442 0.00000 -0.61551 -0.12997 + 298 14F-3 -0.21433 0.00000 0.10590 0.00000 0.00000 + 299 6 H 1S -0.02543 0.00000 -0.05868 0.00000 0.00000 + 300 2S 0.12271 0.00000 0.47058 0.00000 0.00000 + 301 3S 5.66899 0.00000 43.67225 0.00000 0.00000 + 302 4S -0.51611 0.00000 11.99009 0.00000 0.00000 + 303 5S -0.31867 0.00000 1.28945 0.00000 0.00000 + 304 6PX 0.00000 0.00139 0.00000 -0.00464 0.03794 + 305 6PY -0.00709 0.00000 -0.04691 0.00000 0.00000 + 306 6PZ -0.02831 0.00000 -0.02766 0.00000 0.00000 + 307 7PX 0.00000 -0.00538 0.00000 0.02740 -0.22541 + 308 7PY 0.13180 0.00000 0.60052 0.00000 0.00000 + 309 7PZ 0.25656 0.00000 0.38059 0.00000 0.00000 + 310 8PX 0.00000 -1.92252 0.00000 0.08627 0.92752 + 311 8PY 1.78025 0.00000 11.08099 0.00000 0.00000 + 312 8PZ 1.90612 0.00000 3.18806 0.00000 0.00000 + 313 9PX 0.00000 -0.89103 0.00000 1.09028 0.13650 + 314 9PY 0.15698 0.00000 2.87113 0.00000 0.00000 + 315 9PZ 0.38221 0.00000 1.72678 0.00000 0.00000 + 316 10D 0 -0.00266 0.00000 0.02444 0.00000 0.00000 + 317 10D+1 0.00000 0.01238 0.00000 -0.02853 0.02307 + 318 10D-1 -0.01204 0.00000 0.00030 0.00000 0.00000 + 319 10D+2 -0.00256 0.00000 0.00233 0.00000 0.00000 + 320 10D-2 0.00000 0.00679 0.00000 0.01366 0.00511 + 321 11D 0 0.18062 0.00000 -0.34471 0.00000 0.00000 + 322 11D+1 0.00000 -0.18552 0.00000 0.44730 -0.27988 + 323 11D-1 0.22715 0.00000 0.17651 0.00000 0.00000 + 324 11D+2 0.02213 0.00000 -0.28609 0.00000 0.00000 + 325 11D-2 0.00000 -0.17745 0.00000 -0.15190 -0.11907 + 326 12D 0 0.24625 0.00000 -2.25681 0.00000 0.00000 + 327 12D+1 0.00000 -1.40711 0.00000 1.09842 -1.11702 + 328 12D-1 0.81145 0.00000 0.24604 0.00000 0.00000 + 329 12D+2 -0.04728 0.00000 -0.47544 0.00000 0.00000 + 330 12D-2 0.00000 -0.99668 0.00000 -0.65404 0.27657 + 331 13F 0 0.02226 0.00000 0.00374 0.00000 0.00000 + 332 13F+1 0.00000 -0.01634 0.00000 0.01376 0.00789 + 333 13F-1 -0.00257 0.00000 -0.01361 0.00000 0.00000 + 334 13F+2 -0.01109 0.00000 -0.00069 0.00000 0.00000 + 335 13F-2 0.00000 0.00243 0.00000 0.00299 -0.00523 + 336 13F+3 0.00000 0.01913 0.00000 -0.00531 0.00444 + 337 13F-3 0.01512 0.00000 -0.01406 0.00000 0.00000 + 338 14F 0 -0.27482 0.00000 -0.45036 0.00000 0.00000 + 339 14F+1 0.00000 0.13102 0.00000 0.64628 -0.52992 + 340 14F-1 0.69430 0.00000 -0.13584 0.00000 0.00000 + 341 14F+2 0.00921 0.00000 -0.04738 0.00000 0.00000 + 342 14F-2 0.00000 -0.77581 0.00000 0.82109 -0.44618 + 343 14F+3 0.00000 0.26442 0.00000 0.61551 0.12997 + 344 14F-3 -0.21433 0.00000 0.10590 0.00000 0.00000 + 126 127 128 129 130 + (B1U)--V (B2U)--V (B1G)--V (B3G)--V (AU)--V + Eigenvalues -- 1.94607 1.95834 1.96380 1.98242 1.99154 + 1 1 C 1S -0.02209 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.02056 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.19987 0.00000 0.00000 0.00000 0.00000 + 4 4S 11.45092 0.00000 0.00000 0.00000 0.00000 + 5 5S 30.00751 0.00000 0.00000 0.00000 0.00000 + 6 6S -6.71634 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.09893 0.00000 0.06382 0.00000 + 9 7PZ -0.07197 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.09321 0.00000 0.35496 0.00000 + 12 8PZ -0.07872 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -4.22875 0.00000 -4.64601 0.00000 + 15 9PZ 2.18874 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -13.87357 0.00000 2.50429 0.00000 + 18 10PZ -17.95447 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.34697 0.00000 -4.48865 0.00000 + 21 11PZ 1.32203 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 -0.04641 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.06187 0.00000 -0.02646 0.00000 + 25 12D+2 0.00334 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00456 0.00000 0.04230 + 27 13D 0 0.55656 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -0.88812 0.00000 0.41559 0.00000 + 30 13D+2 -0.13114 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 -0.04532 0.00000 -0.51048 + 32 14D 0 5.50096 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 -2.64361 0.00000 46.92093 0.00000 + 35 14D+2 4.76596 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 2.11450 0.00000 1.82212 + 37 15D 0 6.23801 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 -1.70816 0.00000 9.05471 0.00000 + 40 15D+2 5.32124 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.81591 0.00000 -0.92239 + 42 16F 0 -0.01422 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.00279 0.00000 0.05124 0.00000 + 45 16F+2 -0.00679 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.02011 0.00000 0.01600 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 -0.00078 0.00000 0.00112 0.00000 + 49 17F 0 -0.49316 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 -0.18861 0.00000 -2.04849 0.00000 + 52 17F+2 -0.40959 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 -0.65562 0.00000 -0.53631 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.71294 0.00000 0.09104 0.00000 + 56 18F 0 -1.82157 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -3.94919 0.00000 -5.72795 0.00000 + 59 18F+2 -1.33095 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 1.04738 0.00000 -0.18368 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.67647 0.00000 -4.26765 0.00000 + 63 19G 0 0.01999 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.05250 0.00000 0.03745 0.00000 + 66 19G+2 -0.06105 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.03304 0.00000 -0.00897 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.04490 0.00000 0.04479 0.00000 + 70 19G+4 0.01342 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.07716 0.00000 0.07154 + 72 20G 0 -0.71680 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 -0.03156 0.00000 1.12920 0.00000 + 75 20G+2 -0.43852 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 -0.61654 0.00000 -0.03300 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.10984 0.00000 -0.14453 0.00000 + 79 20G+4 -0.39297 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 -0.45161 0.00000 -0.57088 + 81 2 C 1S 0.02209 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.02056 0.00000 0.00000 0.00000 0.00000 + 83 3S 1.19987 0.00000 0.00000 0.00000 0.00000 + 84 4S -11.45092 0.00000 0.00000 0.00000 0.00000 + 85 5S -30.00751 0.00000 0.00000 0.00000 0.00000 + 86 6S 6.71634 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.09893 0.00000 -0.06382 0.00000 + 89 7PZ -0.07197 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -0.09321 0.00000 -0.35496 0.00000 + 92 8PZ -0.07872 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 -4.22875 0.00000 4.64601 0.00000 + 95 9PZ 2.18874 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -13.87357 0.00000 -2.50429 0.00000 + 98 10PZ -17.95447 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.34697 0.00000 4.48865 0.00000 + 101 11PZ 1.32203 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.04641 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 -0.06187 0.00000 -0.02646 0.00000 + 105 12D+2 -0.00334 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00456 0.00000 -0.04230 + 107 13D 0 -0.55656 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.88812 0.00000 0.41559 0.00000 + 110 13D+2 0.13114 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 -0.04532 0.00000 0.51048 + 112 14D 0 -5.50096 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 2.64361 0.00000 46.92093 0.00000 + 115 14D+2 -4.76596 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 2.11450 0.00000 -1.82212 + 117 15D 0 -6.23801 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 1.70816 0.00000 9.05471 0.00000 + 120 15D+2 -5.32124 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.81591 0.00000 0.92239 + 122 16F 0 -0.01422 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.00279 0.00000 -0.05124 0.00000 + 125 16F+2 -0.00679 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 -0.02011 0.00000 0.01600 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 -0.00078 0.00000 -0.00112 0.00000 + 129 17F 0 -0.49316 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -0.18861 0.00000 2.04849 0.00000 + 132 17F+2 -0.40959 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.65562 0.00000 -0.53631 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.71294 0.00000 -0.09104 0.00000 + 136 18F 0 -1.82157 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -3.94919 0.00000 5.72795 0.00000 + 139 18F+2 -1.33095 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 -1.04738 0.00000 -0.18368 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.67647 0.00000 4.26765 0.00000 + 143 19G 0 -0.01999 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.05250 0.00000 0.03745 0.00000 + 146 19G+2 0.06105 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.03304 0.00000 0.00897 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.04490 0.00000 0.04479 0.00000 + 150 19G+4 -0.01342 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.07716 0.00000 -0.07154 + 152 20G 0 0.71680 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.03156 0.00000 1.12920 0.00000 + 155 20G+2 0.43852 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 -0.61654 0.00000 0.03300 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.10984 0.00000 -0.14453 0.00000 + 159 20G+4 0.39297 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 -0.45161 0.00000 0.57088 + 161 3 H 1S 0.02558 -0.03671 0.00000 -0.03433 0.00000 + 162 2S -0.24127 -0.33688 0.00000 0.15885 0.00000 + 163 3S -2.15757 10.35170 0.00000 -37.46077 0.00000 + 164 4S 13.07139 14.88873 0.00000 -18.78409 0.00000 + 165 5S -0.42563 -0.23083 0.00000 2.46093 0.00000 + 166 6PX 0.00000 0.00000 -0.01079 0.00000 0.00817 + 167 6PY -0.02676 0.04677 0.00000 0.01852 0.00000 + 168 6PZ 0.00306 0.03107 0.00000 0.01265 0.00000 + 169 7PX 0.00000 0.00000 0.08033 0.00000 -0.08882 + 170 7PY 0.37175 -0.51533 0.00000 -0.29416 0.00000 + 171 7PZ 0.02117 -0.33357 0.00000 -0.13767 0.00000 + 172 8PX 0.00000 0.00000 -0.80085 0.00000 0.17439 + 173 8PY 2.80078 -2.92661 0.00000 8.53517 0.00000 + 174 8PZ -2.88809 -0.09548 0.00000 1.92773 0.00000 + 175 9PX 0.00000 0.00000 -0.81135 0.00000 0.96711 + 176 9PY 2.48167 -3.06090 0.00000 2.91516 0.00000 + 177 9PZ -4.88511 -1.00040 0.00000 -1.30894 0.00000 + 178 10D 0 -0.02858 0.00427 0.00000 -0.01051 0.00000 + 179 10D+1 0.00000 0.00000 -0.01098 0.00000 -0.00752 + 180 10D-1 -0.00134 0.01033 0.00000 -0.00129 0.00000 + 181 10D+2 0.00237 -0.01325 0.00000 -0.01338 0.00000 + 182 10D-2 0.00000 0.00000 0.00548 0.00000 0.00799 + 183 11D 0 0.49393 -0.05698 0.00000 -0.03697 0.00000 + 184 11D+1 0.00000 0.00000 0.11037 0.00000 0.04614 + 185 11D-1 -0.04906 0.25650 0.00000 0.03530 0.00000 + 186 11D+2 0.14238 -0.16762 0.00000 0.09540 0.00000 + 187 11D-2 0.00000 0.00000 -0.20723 0.00000 -0.17491 + 188 12D 0 2.90886 0.63167 0.00000 1.80005 0.00000 + 189 12D+1 0.00000 0.00000 0.60635 0.00000 0.29316 + 190 12D-1 -0.52847 -0.22867 0.00000 0.84552 0.00000 + 191 12D+2 0.77029 -0.52870 0.00000 0.37552 0.00000 + 192 12D-2 0.00000 0.00000 -0.65224 0.00000 -1.13192 + 193 13F 0 -0.00131 0.02730 0.00000 0.01082 0.00000 + 194 13F+1 0.00000 0.00000 -0.01995 0.00000 0.01721 + 195 13F-1 -0.01497 -0.01462 0.00000 0.01064 0.00000 + 196 13F+2 -0.00637 0.01625 0.00000 -0.01188 0.00000 + 197 13F-2 0.00000 0.00000 0.03149 0.00000 -0.00063 + 198 13F+3 0.00000 0.00000 0.00431 0.00000 -0.01451 + 199 13F-3 -0.00534 0.01750 0.00000 -0.00353 0.00000 + 200 14F 0 -0.85675 -0.39042 0.00000 0.01826 0.00000 + 201 14F+1 0.00000 0.00000 -0.25965 0.00000 -0.69373 + 202 14F-1 -0.48193 0.12041 0.00000 0.26839 0.00000 + 203 14F+2 -0.15528 0.24182 0.00000 0.23671 0.00000 + 204 14F-2 0.00000 0.00000 -0.48248 0.00000 0.61581 + 205 14F+3 0.00000 0.00000 -0.81284 0.00000 -0.59538 + 206 14F-3 0.17184 0.18947 0.00000 0.03946 0.00000 + 207 4 H 1S 0.02558 0.03671 0.00000 0.03433 0.00000 + 208 2S -0.24127 0.33688 0.00000 -0.15885 0.00000 + 209 3S -2.15757 -10.35170 0.00000 37.46077 0.00000 + 210 4S 13.07139 -14.88873 0.00000 18.78409 0.00000 + 211 5S -0.42563 0.23083 0.00000 -2.46093 0.00000 + 212 6PX 0.00000 0.00000 0.01079 0.00000 -0.00817 + 213 6PY 0.02676 0.04677 0.00000 0.01852 0.00000 + 214 6PZ 0.00306 -0.03107 0.00000 -0.01265 0.00000 + 215 7PX 0.00000 0.00000 -0.08033 0.00000 0.08882 + 216 7PY -0.37175 -0.51533 0.00000 -0.29416 0.00000 + 217 7PZ 0.02117 0.33357 0.00000 0.13767 0.00000 + 218 8PX 0.00000 0.00000 0.80085 0.00000 -0.17439 + 219 8PY -2.80078 -2.92661 0.00000 8.53517 0.00000 + 220 8PZ -2.88809 0.09548 0.00000 -1.92773 0.00000 + 221 9PX 0.00000 0.00000 0.81135 0.00000 -0.96711 + 222 9PY -2.48167 -3.06090 0.00000 2.91516 0.00000 + 223 9PZ -4.88511 1.00040 0.00000 1.30894 0.00000 + 224 10D 0 -0.02858 -0.00427 0.00000 0.01051 0.00000 + 225 10D+1 0.00000 0.00000 0.01098 0.00000 0.00752 + 226 10D-1 0.00134 0.01033 0.00000 -0.00129 0.00000 + 227 10D+2 0.00237 0.01325 0.00000 0.01338 0.00000 + 228 10D-2 0.00000 0.00000 0.00548 0.00000 0.00799 + 229 11D 0 0.49393 0.05698 0.00000 0.03697 0.00000 + 230 11D+1 0.00000 0.00000 -0.11037 0.00000 -0.04614 + 231 11D-1 0.04906 0.25650 0.00000 0.03530 0.00000 + 232 11D+2 0.14238 0.16762 0.00000 -0.09540 0.00000 + 233 11D-2 0.00000 0.00000 -0.20723 0.00000 -0.17491 + 234 12D 0 2.90886 -0.63167 0.00000 -1.80005 0.00000 + 235 12D+1 0.00000 0.00000 -0.60635 0.00000 -0.29316 + 236 12D-1 0.52847 -0.22867 0.00000 0.84552 0.00000 + 237 12D+2 0.77029 0.52870 0.00000 -0.37552 0.00000 + 238 12D-2 0.00000 0.00000 -0.65224 0.00000 -1.13192 + 239 13F 0 -0.00131 -0.02730 0.00000 -0.01082 0.00000 + 240 13F+1 0.00000 0.00000 0.01995 0.00000 -0.01721 + 241 13F-1 0.01497 -0.01462 0.00000 0.01064 0.00000 + 242 13F+2 -0.00637 -0.01625 0.00000 0.01188 0.00000 + 243 13F-2 0.00000 0.00000 0.03149 0.00000 -0.00063 + 244 13F+3 0.00000 0.00000 -0.00431 0.00000 0.01451 + 245 13F-3 0.00534 0.01750 0.00000 -0.00353 0.00000 + 246 14F 0 -0.85675 0.39042 0.00000 -0.01826 0.00000 + 247 14F+1 0.00000 0.00000 0.25965 0.00000 0.69373 + 248 14F-1 0.48193 0.12041 0.00000 0.26839 0.00000 + 249 14F+2 -0.15528 -0.24182 0.00000 -0.23671 0.00000 + 250 14F-2 0.00000 0.00000 -0.48248 0.00000 0.61581 + 251 14F+3 0.00000 0.00000 0.81284 0.00000 0.59538 + 252 14F-3 -0.17184 0.18947 0.00000 0.03946 0.00000 + 253 5 H 1S -0.02558 -0.03671 0.00000 0.03433 0.00000 + 254 2S 0.24127 -0.33688 0.00000 -0.15885 0.00000 + 255 3S 2.15757 10.35170 0.00000 37.46077 0.00000 + 256 4S -13.07139 14.88873 0.00000 18.78409 0.00000 + 257 5S 0.42563 -0.23083 0.00000 -2.46093 0.00000 + 258 6PX 0.00000 0.00000 -0.01079 0.00000 -0.00817 + 259 6PY 0.02676 0.04677 0.00000 -0.01852 0.00000 + 260 6PZ 0.00306 -0.03107 0.00000 0.01265 0.00000 + 261 7PX 0.00000 0.00000 0.08033 0.00000 0.08882 + 262 7PY -0.37175 -0.51533 0.00000 0.29416 0.00000 + 263 7PZ 0.02117 0.33357 0.00000 -0.13767 0.00000 + 264 8PX 0.00000 0.00000 -0.80085 0.00000 -0.17439 + 265 8PY -2.80078 -2.92661 0.00000 -8.53517 0.00000 + 266 8PZ -2.88809 0.09548 0.00000 1.92773 0.00000 + 267 9PX 0.00000 0.00000 -0.81135 0.00000 -0.96711 + 268 9PY -2.48167 -3.06090 0.00000 -2.91516 0.00000 + 269 9PZ -4.88511 1.00040 0.00000 -1.30894 0.00000 + 270 10D 0 0.02858 0.00427 0.00000 0.01051 0.00000 + 271 10D+1 0.00000 0.00000 0.01098 0.00000 -0.00752 + 272 10D-1 -0.00134 -0.01033 0.00000 -0.00129 0.00000 + 273 10D+2 -0.00237 -0.01325 0.00000 0.01338 0.00000 + 274 10D-2 0.00000 0.00000 0.00548 0.00000 -0.00799 + 275 11D 0 -0.49393 -0.05698 0.00000 0.03697 0.00000 + 276 11D+1 0.00000 0.00000 -0.11037 0.00000 0.04614 + 277 11D-1 -0.04906 -0.25650 0.00000 0.03530 0.00000 + 278 11D+2 -0.14238 -0.16762 0.00000 -0.09540 0.00000 + 279 11D-2 0.00000 0.00000 -0.20723 0.00000 0.17491 + 280 12D 0 -2.90886 0.63167 0.00000 -1.80005 0.00000 + 281 12D+1 0.00000 0.00000 -0.60635 0.00000 0.29316 + 282 12D-1 -0.52847 0.22867 0.00000 0.84552 0.00000 + 283 12D+2 -0.77029 -0.52870 0.00000 -0.37552 0.00000 + 284 12D-2 0.00000 0.00000 -0.65224 0.00000 1.13192 + 285 13F 0 -0.00131 -0.02730 0.00000 0.01082 0.00000 + 286 13F+1 0.00000 0.00000 -0.01995 0.00000 -0.01721 + 287 13F-1 0.01497 -0.01462 0.00000 -0.01064 0.00000 + 288 13F+2 -0.00637 -0.01625 0.00000 -0.01188 0.00000 + 289 13F-2 0.00000 0.00000 -0.03149 0.00000 -0.00063 + 290 13F+3 0.00000 0.00000 0.00431 0.00000 0.01451 + 291 13F-3 0.00534 0.01750 0.00000 0.00353 0.00000 + 292 14F 0 -0.85675 0.39042 0.00000 0.01826 0.00000 + 293 14F+1 0.00000 0.00000 -0.25965 0.00000 0.69373 + 294 14F-1 0.48193 0.12041 0.00000 -0.26839 0.00000 + 295 14F+2 -0.15528 -0.24182 0.00000 0.23671 0.00000 + 296 14F-2 0.00000 0.00000 0.48248 0.00000 0.61581 + 297 14F+3 0.00000 0.00000 -0.81284 0.00000 0.59538 + 298 14F-3 -0.17184 0.18947 0.00000 -0.03946 0.00000 + 299 6 H 1S -0.02558 0.03671 0.00000 -0.03433 0.00000 + 300 2S 0.24127 0.33688 0.00000 0.15885 0.00000 + 301 3S 2.15757 -10.35170 0.00000 -37.46077 0.00000 + 302 4S -13.07139 -14.88873 0.00000 -18.78409 0.00000 + 303 5S 0.42563 0.23083 0.00000 2.46093 0.00000 + 304 6PX 0.00000 0.00000 0.01079 0.00000 0.00817 + 305 6PY -0.02676 0.04677 0.00000 -0.01852 0.00000 + 306 6PZ 0.00306 0.03107 0.00000 -0.01265 0.00000 + 307 7PX 0.00000 0.00000 -0.08033 0.00000 -0.08882 + 308 7PY 0.37175 -0.51533 0.00000 0.29416 0.00000 + 309 7PZ 0.02117 -0.33357 0.00000 0.13767 0.00000 + 310 8PX 0.00000 0.00000 0.80085 0.00000 0.17439 + 311 8PY 2.80078 -2.92661 0.00000 -8.53517 0.00000 + 312 8PZ -2.88809 -0.09548 0.00000 -1.92773 0.00000 + 313 9PX 0.00000 0.00000 0.81135 0.00000 0.96711 + 314 9PY 2.48167 -3.06090 0.00000 -2.91516 0.00000 + 315 9PZ -4.88511 -1.00040 0.00000 1.30894 0.00000 + 316 10D 0 0.02858 -0.00427 0.00000 -0.01051 0.00000 + 317 10D+1 0.00000 0.00000 -0.01098 0.00000 0.00752 + 318 10D-1 0.00134 -0.01033 0.00000 -0.00129 0.00000 + 319 10D+2 -0.00237 0.01325 0.00000 -0.01338 0.00000 + 320 10D-2 0.00000 0.00000 0.00548 0.00000 -0.00799 + 321 11D 0 -0.49393 0.05698 0.00000 -0.03697 0.00000 + 322 11D+1 0.00000 0.00000 0.11037 0.00000 -0.04614 + 323 11D-1 0.04906 -0.25650 0.00000 0.03530 0.00000 + 324 11D+2 -0.14238 0.16762 0.00000 0.09540 0.00000 + 325 11D-2 0.00000 0.00000 -0.20723 0.00000 0.17491 + 326 12D 0 -2.90886 -0.63167 0.00000 1.80005 0.00000 + 327 12D+1 0.00000 0.00000 0.60635 0.00000 -0.29316 + 328 12D-1 0.52847 0.22867 0.00000 0.84552 0.00000 + 329 12D+2 -0.77029 0.52870 0.00000 0.37552 0.00000 + 330 12D-2 0.00000 0.00000 -0.65224 0.00000 1.13192 + 331 13F 0 -0.00131 0.02730 0.00000 -0.01082 0.00000 + 332 13F+1 0.00000 0.00000 0.01995 0.00000 0.01721 + 333 13F-1 -0.01497 -0.01462 0.00000 -0.01064 0.00000 + 334 13F+2 -0.00637 0.01625 0.00000 0.01188 0.00000 + 335 13F-2 0.00000 0.00000 -0.03149 0.00000 -0.00063 + 336 13F+3 0.00000 0.00000 -0.00431 0.00000 -0.01451 + 337 13F-3 -0.00534 0.01750 0.00000 0.00353 0.00000 + 338 14F 0 -0.85675 -0.39042 0.00000 -0.01826 0.00000 + 339 14F+1 0.00000 0.00000 0.25965 0.00000 -0.69373 + 340 14F-1 -0.48193 0.12041 0.00000 -0.26839 0.00000 + 341 14F+2 -0.15528 0.24182 0.00000 -0.23671 0.00000 + 342 14F-2 0.00000 0.00000 0.48248 0.00000 0.61581 + 343 14F+3 0.00000 0.00000 0.81284 0.00000 -0.59538 + 344 14F-3 0.17184 0.18947 0.00000 -0.03946 0.00000 + 131 132 133 134 135 + (B3U)--V (AG)--V (B2G)--V (B1U)--V (B3G)--V + Eigenvalues -- 2.00017 2.01284 2.05258 2.07202 2.07572 + 1 1 C 1S 0.00000 -0.02221 0.00000 0.00642 0.00000 + 2 2S 0.00000 0.01581 0.00000 0.01465 0.00000 + 3 3S 0.00000 -0.71174 0.00000 0.17718 0.00000 + 4 4S 0.00000 -8.17016 0.00000 -5.96830 0.00000 + 5 5S 0.00000 17.32843 0.00000 28.97452 0.00000 + 6 6S 0.00000 3.56967 0.00000 11.52174 0.00000 + 7 7PX 0.00246 0.00000 0.00416 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.03980 + 9 7PZ 0.00000 0.02333 0.00000 0.00479 0.00000 + 10 8PX 0.03334 0.00000 0.06277 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.20411 + 12 8PZ 0.00000 -0.57235 0.00000 -0.54568 0.00000 + 13 9PX 0.21487 0.00000 -2.70259 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -8.22354 + 15 9PZ 0.00000 0.86129 0.00000 12.50054 0.00000 + 16 10PX 0.32601 0.00000 -2.26496 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.97555 + 18 10PZ 0.00000 4.97995 0.00000 2.00861 0.00000 + 19 11PX 0.00985 0.00000 -0.72402 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -2.77335 + 21 11PZ 0.00000 0.38189 0.00000 -1.72889 0.00000 + 22 12D 0 0.00000 0.02983 0.00000 0.01082 0.00000 + 23 12D+1 0.01314 0.00000 0.03905 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.02019 + 25 12D+2 0.00000 0.02694 0.00000 0.01744 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.04643 0.00000 -0.03553 0.00000 + 28 13D+1 -0.28436 0.00000 -0.36407 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.20680 + 30 13D+2 0.00000 -0.05435 0.00000 -0.24290 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.70436 0.00000 -4.06834 0.00000 + 33 14D+1 3.04653 0.00000 6.02020 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -21.12576 + 35 14D+2 0.00000 -1.19276 0.00000 -3.65845 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -2.07635 0.00000 2.09511 0.00000 + 38 15D+1 0.87637 0.00000 1.53306 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 6.74898 + 40 15D+2 0.00000 -2.17786 0.00000 -0.06434 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.02894 0.00000 0.02496 0.00000 + 43 16F+1 -0.03393 0.00000 -0.03389 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.02023 + 45 16F+2 0.00000 -0.00402 0.00000 -0.00024 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 -0.01783 0.00000 -0.02516 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00653 + 49 17F 0 0.00000 0.02969 0.00000 -0.23455 0.00000 + 50 17F+1 0.47107 0.00000 0.93690 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 1.77749 + 52 17F+2 0.00000 -0.47629 0.00000 -1.05675 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.37648 0.00000 0.56978 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.89529 + 56 18F 0 0.00000 0.31806 0.00000 3.17595 0.00000 + 57 18F+1 0.12756 0.00000 -0.72269 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 1.11070 + 59 18F+2 0.00000 0.57858 0.00000 -1.27436 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.78742 0.00000 -1.66903 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 1.72634 + 63 19G 0 0.00000 -0.04865 0.00000 -0.11092 0.00000 + 64 19G+1 -0.02790 0.00000 -0.06568 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.08394 + 66 19G+2 0.00000 -0.02115 0.00000 -0.04286 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.03191 0.00000 0.09192 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.01185 + 70 19G+4 0.00000 0.02221 0.00000 0.00699 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.01568 0.00000 1.28290 0.00000 + 73 20G+1 0.45976 0.00000 -0.00329 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.33665 + 75 20G+2 0.00000 -0.14312 0.00000 1.11610 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 -0.08809 0.00000 -0.88325 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.62534 + 79 20G+4 0.00000 0.00179 0.00000 0.28976 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.02221 0.00000 -0.00642 0.00000 + 82 2S 0.00000 0.01581 0.00000 -0.01465 0.00000 + 83 3S 0.00000 -0.71174 0.00000 -0.17718 0.00000 + 84 4S 0.00000 -8.17016 0.00000 5.96830 0.00000 + 85 5S 0.00000 17.32843 0.00000 -28.97452 0.00000 + 86 6S 0.00000 3.56967 0.00000 -11.52174 0.00000 + 87 7PX 0.00246 0.00000 -0.00416 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 -0.03980 + 89 7PZ 0.00000 -0.02333 0.00000 0.00479 0.00000 + 90 8PX 0.03334 0.00000 -0.06277 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.20411 + 92 8PZ 0.00000 0.57235 0.00000 -0.54568 0.00000 + 93 9PX 0.21487 0.00000 2.70259 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 8.22354 + 95 9PZ 0.00000 -0.86129 0.00000 12.50054 0.00000 + 96 10PX 0.32601 0.00000 2.26496 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.97555 + 98 10PZ 0.00000 -4.97995 0.00000 2.00861 0.00000 + 99 11PX 0.00985 0.00000 0.72402 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 2.77335 + 101 11PZ 0.00000 -0.38189 0.00000 -1.72889 0.00000 + 102 12D 0 0.00000 0.02983 0.00000 -0.01082 0.00000 + 103 12D+1 -0.01314 0.00000 0.03905 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.02019 + 105 12D+2 0.00000 0.02694 0.00000 -0.01744 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.04643 0.00000 0.03553 0.00000 + 108 13D+1 0.28436 0.00000 -0.36407 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 -0.20680 + 110 13D+2 0.00000 -0.05435 0.00000 0.24290 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.70436 0.00000 4.06834 0.00000 + 113 14D+1 -3.04653 0.00000 6.02020 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -21.12576 + 115 14D+2 0.00000 -1.19276 0.00000 3.65845 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -2.07635 0.00000 -2.09511 0.00000 + 118 15D+1 -0.87637 0.00000 1.53306 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 6.74898 + 120 15D+2 0.00000 -2.17786 0.00000 0.06434 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.02894 0.00000 0.02496 0.00000 + 123 16F+1 -0.03393 0.00000 0.03389 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.02023 + 125 16F+2 0.00000 0.00402 0.00000 -0.00024 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 -0.01783 0.00000 0.02516 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00653 + 129 17F 0 0.00000 -0.02969 0.00000 -0.23455 0.00000 + 130 17F+1 0.47107 0.00000 -0.93690 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -1.77749 + 132 17F+2 0.00000 0.47629 0.00000 -1.05675 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.37648 0.00000 -0.56978 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 -0.89529 + 136 18F 0 0.00000 -0.31806 0.00000 3.17595 0.00000 + 137 18F+1 0.12756 0.00000 0.72269 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -1.11070 + 139 18F+2 0.00000 -0.57858 0.00000 -1.27436 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.78742 0.00000 1.66903 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 -1.72634 + 143 19G 0 0.00000 -0.04865 0.00000 0.11092 0.00000 + 144 19G+1 0.02790 0.00000 -0.06568 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.08394 + 146 19G+2 0.00000 -0.02115 0.00000 0.04286 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 -0.03191 0.00000 0.09192 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 -0.01185 + 150 19G+4 0.00000 0.02221 0.00000 -0.00699 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.01568 0.00000 -1.28290 0.00000 + 153 20G+1 -0.45976 0.00000 -0.00329 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 -0.33665 + 155 20G+2 0.00000 -0.14312 0.00000 -1.11610 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.08809 0.00000 -0.88325 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.62534 + 159 20G+4 0.00000 0.00179 0.00000 -0.28976 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.02592 0.00000 0.01378 -0.02496 + 162 2S 0.00000 -0.27004 0.00000 0.46163 0.23639 + 163 3S 0.00000 -1.97318 0.00000 -11.10408 23.21403 + 164 4S 0.00000 -7.07703 0.00000 -6.21167 -15.10760 + 165 5S 0.00000 -0.30633 0.00000 0.37629 1.48955 + 166 6PX -0.00145 0.00000 0.00092 0.00000 0.00000 + 167 6PY 0.00000 -0.00659 0.00000 -0.00833 0.00451 + 168 6PZ 0.00000 -0.00522 0.00000 -0.04232 0.02967 + 169 7PX 0.01969 0.00000 -0.08748 0.00000 0.00000 + 170 7PY 0.00000 0.24014 0.00000 0.12010 -0.16165 + 171 7PZ 0.00000 0.12690 0.00000 0.56689 -0.31592 + 172 8PX 0.02875 0.00000 -1.87416 0.00000 0.00000 + 173 8PY 0.00000 -0.69705 0.00000 2.33271 -4.36759 + 174 8PZ 0.00000 -0.81470 0.00000 2.66853 -3.45076 + 175 9PX -0.15996 0.00000 -0.31045 0.00000 0.00000 + 176 9PY 0.00000 -1.38804 0.00000 1.32711 2.63632 + 177 9PZ 0.00000 1.10363 0.00000 -0.74161 -1.20121 + 178 10D 0 0.00000 0.01092 0.00000 -0.00324 -0.01844 + 179 10D+1 0.00642 0.00000 0.00265 0.00000 0.00000 + 180 10D-1 0.00000 -0.02380 0.00000 -0.02405 -0.00880 + 181 10D+2 0.00000 0.01863 0.00000 0.00140 -0.01101 + 182 10D-2 -0.00614 0.00000 -0.00087 0.00000 0.00000 + 183 11D 0 0.00000 -0.01807 0.00000 -0.10374 0.46390 + 184 11D+1 -0.11479 0.00000 -0.09020 0.00000 0.00000 + 185 11D-1 0.00000 0.13795 0.00000 -0.03353 0.35719 + 186 11D+2 0.00000 -0.04801 0.00000 0.14042 0.14648 + 187 11D-2 0.00232 0.00000 0.01553 0.00000 0.00000 + 188 12D 0 0.00000 -0.55336 0.00000 -0.97237 1.13644 + 189 12D+1 -1.35612 0.00000 -1.04670 0.00000 0.00000 + 190 12D-1 0.00000 1.54465 0.00000 1.44501 0.87910 + 191 12D+2 0.00000 -1.23181 0.00000 0.48486 0.21125 + 192 12D-2 0.67196 0.00000 0.14885 0.00000 0.00000 + 193 13F 0 0.00000 -0.01358 0.00000 -0.00309 -0.00164 + 194 13F+1 -0.02913 0.00000 -0.01249 0.00000 0.00000 + 195 13F-1 0.00000 -0.00737 0.00000 -0.00943 -0.02094 + 196 13F+2 0.00000 -0.00725 0.00000 -0.02006 0.01122 + 197 13F-2 0.00470 0.00000 0.01688 0.00000 0.00000 + 198 13F+3 -0.00802 0.00000 -0.00952 0.00000 0.00000 + 199 13F-3 0.00000 -0.01698 0.00000 -0.00211 -0.01208 + 200 14F 0 0.00000 0.60121 0.00000 0.22669 -0.33593 + 201 14F+1 0.89909 0.00000 1.01614 0.00000 0.00000 + 202 14F-1 0.00000 -0.02949 0.00000 -0.33907 -1.26385 + 203 14F+2 0.00000 0.59228 0.00000 1.02210 -0.03405 + 204 14F-2 0.55676 0.00000 0.55596 0.00000 0.00000 + 205 14F+3 0.33274 0.00000 0.00715 0.00000 0.00000 + 206 14F-3 0.00000 0.54129 0.00000 -0.45456 -0.06241 + 207 4 H 1S 0.00000 0.02592 0.00000 0.01378 0.02496 + 208 2S 0.00000 -0.27004 0.00000 0.46163 -0.23639 + 209 3S 0.00000 -1.97318 0.00000 -11.10408 -23.21403 + 210 4S 0.00000 -7.07703 0.00000 -6.21167 15.10760 + 211 5S 0.00000 -0.30633 0.00000 0.37629 -1.48955 + 212 6PX -0.00145 0.00000 0.00092 0.00000 0.00000 + 213 6PY 0.00000 0.00659 0.00000 0.00833 0.00451 + 214 6PZ 0.00000 -0.00522 0.00000 -0.04232 -0.02967 + 215 7PX 0.01969 0.00000 -0.08748 0.00000 0.00000 + 216 7PY 0.00000 -0.24014 0.00000 -0.12010 -0.16165 + 217 7PZ 0.00000 0.12690 0.00000 0.56689 0.31592 + 218 8PX 0.02875 0.00000 -1.87416 0.00000 0.00000 + 219 8PY 0.00000 0.69705 0.00000 -2.33271 -4.36759 + 220 8PZ 0.00000 -0.81470 0.00000 2.66853 3.45076 + 221 9PX -0.15996 0.00000 -0.31045 0.00000 0.00000 + 222 9PY 0.00000 1.38804 0.00000 -1.32711 2.63632 + 223 9PZ 0.00000 1.10363 0.00000 -0.74161 1.20121 + 224 10D 0 0.00000 0.01092 0.00000 -0.00324 0.01844 + 225 10D+1 0.00642 0.00000 0.00265 0.00000 0.00000 + 226 10D-1 0.00000 0.02380 0.00000 0.02405 -0.00880 + 227 10D+2 0.00000 0.01863 0.00000 0.00140 0.01101 + 228 10D-2 0.00614 0.00000 0.00087 0.00000 0.00000 + 229 11D 0 0.00000 -0.01807 0.00000 -0.10374 -0.46390 + 230 11D+1 -0.11479 0.00000 -0.09020 0.00000 0.00000 + 231 11D-1 0.00000 -0.13795 0.00000 0.03353 0.35719 + 232 11D+2 0.00000 -0.04801 0.00000 0.14042 -0.14648 + 233 11D-2 -0.00232 0.00000 -0.01553 0.00000 0.00000 + 234 12D 0 0.00000 -0.55336 0.00000 -0.97237 -1.13644 + 235 12D+1 -1.35612 0.00000 -1.04670 0.00000 0.00000 + 236 12D-1 0.00000 -1.54465 0.00000 -1.44501 0.87910 + 237 12D+2 0.00000 -1.23181 0.00000 0.48486 -0.21125 + 238 12D-2 -0.67196 0.00000 -0.14885 0.00000 0.00000 + 239 13F 0 0.00000 -0.01358 0.00000 -0.00309 0.00164 + 240 13F+1 -0.02913 0.00000 -0.01249 0.00000 0.00000 + 241 13F-1 0.00000 0.00737 0.00000 0.00943 -0.02094 + 242 13F+2 0.00000 -0.00725 0.00000 -0.02006 -0.01122 + 243 13F-2 -0.00470 0.00000 -0.01688 0.00000 0.00000 + 244 13F+3 -0.00802 0.00000 -0.00952 0.00000 0.00000 + 245 13F-3 0.00000 0.01698 0.00000 0.00211 -0.01208 + 246 14F 0 0.00000 0.60121 0.00000 0.22669 0.33593 + 247 14F+1 0.89909 0.00000 1.01614 0.00000 0.00000 + 248 14F-1 0.00000 0.02949 0.00000 0.33907 -1.26385 + 249 14F+2 0.00000 0.59228 0.00000 1.02210 0.03405 + 250 14F-2 -0.55676 0.00000 -0.55596 0.00000 0.00000 + 251 14F+3 0.33274 0.00000 0.00715 0.00000 0.00000 + 252 14F-3 0.00000 -0.54129 0.00000 0.45456 -0.06241 + 253 5 H 1S 0.00000 0.02592 0.00000 -0.01378 0.02496 + 254 2S 0.00000 -0.27004 0.00000 -0.46163 -0.23639 + 255 3S 0.00000 -1.97318 0.00000 11.10408 -23.21403 + 256 4S 0.00000 -7.07703 0.00000 6.21167 15.10760 + 257 5S 0.00000 -0.30633 0.00000 -0.37629 -1.48955 + 258 6PX -0.00145 0.00000 -0.00092 0.00000 0.00000 + 259 6PY 0.00000 -0.00659 0.00000 0.00833 -0.00451 + 260 6PZ 0.00000 0.00522 0.00000 -0.04232 0.02967 + 261 7PX 0.01969 0.00000 0.08748 0.00000 0.00000 + 262 7PY 0.00000 0.24014 0.00000 -0.12010 0.16165 + 263 7PZ 0.00000 -0.12690 0.00000 0.56689 -0.31592 + 264 8PX 0.02875 0.00000 1.87416 0.00000 0.00000 + 265 8PY 0.00000 -0.69705 0.00000 -2.33271 4.36759 + 266 8PZ 0.00000 0.81470 0.00000 2.66853 -3.45076 + 267 9PX -0.15996 0.00000 0.31045 0.00000 0.00000 + 268 9PY 0.00000 -1.38804 0.00000 -1.32711 -2.63632 + 269 9PZ 0.00000 -1.10363 0.00000 -0.74161 -1.20121 + 270 10D 0 0.00000 0.01092 0.00000 0.00324 0.01844 + 271 10D+1 -0.00642 0.00000 0.00265 0.00000 0.00000 + 272 10D-1 0.00000 0.02380 0.00000 -0.02405 -0.00880 + 273 10D+2 0.00000 0.01863 0.00000 -0.00140 0.01101 + 274 10D-2 -0.00614 0.00000 0.00087 0.00000 0.00000 + 275 11D 0 0.00000 -0.01807 0.00000 0.10374 -0.46390 + 276 11D+1 0.11479 0.00000 -0.09020 0.00000 0.00000 + 277 11D-1 0.00000 -0.13795 0.00000 -0.03353 0.35719 + 278 11D+2 0.00000 -0.04801 0.00000 -0.14042 -0.14648 + 279 11D-2 0.00232 0.00000 -0.01553 0.00000 0.00000 + 280 12D 0 0.00000 -0.55336 0.00000 0.97237 -1.13644 + 281 12D+1 1.35612 0.00000 -1.04670 0.00000 0.00000 + 282 12D-1 0.00000 -1.54465 0.00000 1.44501 0.87910 + 283 12D+2 0.00000 -1.23181 0.00000 -0.48486 -0.21125 + 284 12D-2 0.67196 0.00000 -0.14885 0.00000 0.00000 + 285 13F 0 0.00000 0.01358 0.00000 -0.00309 -0.00164 + 286 13F+1 -0.02913 0.00000 0.01249 0.00000 0.00000 + 287 13F-1 0.00000 -0.00737 0.00000 0.00943 0.02094 + 288 13F+2 0.00000 0.00725 0.00000 -0.02006 0.01122 + 289 13F-2 -0.00470 0.00000 0.01688 0.00000 0.00000 + 290 13F+3 -0.00802 0.00000 0.00952 0.00000 0.00000 + 291 13F-3 0.00000 -0.01698 0.00000 0.00211 0.01208 + 292 14F 0 0.00000 -0.60121 0.00000 0.22669 -0.33593 + 293 14F+1 0.89909 0.00000 -1.01614 0.00000 0.00000 + 294 14F-1 0.00000 -0.02949 0.00000 0.33907 1.26385 + 295 14F+2 0.00000 -0.59228 0.00000 1.02210 -0.03405 + 296 14F-2 -0.55676 0.00000 0.55596 0.00000 0.00000 + 297 14F+3 0.33274 0.00000 -0.00715 0.00000 0.00000 + 298 14F-3 0.00000 0.54129 0.00000 0.45456 0.06241 + 299 6 H 1S 0.00000 0.02592 0.00000 -0.01378 -0.02496 + 300 2S 0.00000 -0.27004 0.00000 -0.46163 0.23639 + 301 3S 0.00000 -1.97318 0.00000 11.10408 23.21403 + 302 4S 0.00000 -7.07703 0.00000 6.21167 -15.10760 + 303 5S 0.00000 -0.30633 0.00000 -0.37629 1.48955 + 304 6PX -0.00145 0.00000 -0.00092 0.00000 0.00000 + 305 6PY 0.00000 0.00659 0.00000 -0.00833 -0.00451 + 306 6PZ 0.00000 0.00522 0.00000 -0.04232 -0.02967 + 307 7PX 0.01969 0.00000 0.08748 0.00000 0.00000 + 308 7PY 0.00000 -0.24014 0.00000 0.12010 0.16165 + 309 7PZ 0.00000 -0.12690 0.00000 0.56689 0.31592 + 310 8PX 0.02875 0.00000 1.87416 0.00000 0.00000 + 311 8PY 0.00000 0.69705 0.00000 2.33271 4.36759 + 312 8PZ 0.00000 0.81470 0.00000 2.66853 3.45076 + 313 9PX -0.15996 0.00000 0.31045 0.00000 0.00000 + 314 9PY 0.00000 1.38804 0.00000 1.32711 -2.63632 + 315 9PZ 0.00000 -1.10363 0.00000 -0.74161 1.20121 + 316 10D 0 0.00000 0.01092 0.00000 0.00324 -0.01844 + 317 10D+1 -0.00642 0.00000 0.00265 0.00000 0.00000 + 318 10D-1 0.00000 -0.02380 0.00000 0.02405 -0.00880 + 319 10D+2 0.00000 0.01863 0.00000 -0.00140 -0.01101 + 320 10D-2 0.00614 0.00000 -0.00087 0.00000 0.00000 + 321 11D 0 0.00000 -0.01807 0.00000 0.10374 0.46390 + 322 11D+1 0.11479 0.00000 -0.09020 0.00000 0.00000 + 323 11D-1 0.00000 0.13795 0.00000 0.03353 0.35719 + 324 11D+2 0.00000 -0.04801 0.00000 -0.14042 0.14648 + 325 11D-2 -0.00232 0.00000 0.01553 0.00000 0.00000 + 326 12D 0 0.00000 -0.55336 0.00000 0.97237 1.13644 + 327 12D+1 1.35612 0.00000 -1.04670 0.00000 0.00000 + 328 12D-1 0.00000 1.54465 0.00000 -1.44501 0.87910 + 329 12D+2 0.00000 -1.23181 0.00000 -0.48486 0.21125 + 330 12D-2 -0.67196 0.00000 0.14885 0.00000 0.00000 + 331 13F 0 0.00000 0.01358 0.00000 -0.00309 0.00164 + 332 13F+1 -0.02913 0.00000 0.01249 0.00000 0.00000 + 333 13F-1 0.00000 0.00737 0.00000 -0.00943 0.02094 + 334 13F+2 0.00000 0.00725 0.00000 -0.02006 -0.01122 + 335 13F-2 0.00470 0.00000 -0.01688 0.00000 0.00000 + 336 13F+3 -0.00802 0.00000 0.00952 0.00000 0.00000 + 337 13F-3 0.00000 0.01698 0.00000 -0.00211 0.01208 + 338 14F 0 0.00000 -0.60121 0.00000 0.22669 0.33593 + 339 14F+1 0.89909 0.00000 -1.01614 0.00000 0.00000 + 340 14F-1 0.00000 0.02949 0.00000 -0.33907 1.26385 + 341 14F+2 0.00000 -0.59228 0.00000 1.02210 0.03405 + 342 14F-2 0.55676 0.00000 -0.55596 0.00000 0.00000 + 343 14F+3 0.33274 0.00000 -0.00715 0.00000 0.00000 + 344 14F-3 0.00000 -0.54129 0.00000 -0.45456 0.06241 + 136 137 138 139 140 + (AG)--V (B2U)--V (B3U)--V (B1U)--V (B3G)--V + Eigenvalues -- 2.08139 2.08625 2.10166 2.12060 2.12356 + 1 1 C 1S 0.01447 0.00000 0.00000 0.00696 0.00000 + 2 2S -0.02106 0.00000 0.00000 0.00337 0.00000 + 3 3S -0.38355 0.00000 0.00000 1.98696 0.00000 + 4 4S 6.67766 0.00000 0.00000 -12.38572 0.00000 + 5 5S 7.90100 0.00000 0.00000 -24.12736 0.00000 + 6 6S -0.37363 0.00000 0.00000 -4.10926 0.00000 + 7 7PX 0.00000 0.00000 0.00136 0.00000 0.00000 + 8 7PY 0.00000 0.00304 0.00000 0.00000 -0.02103 + 9 7PZ 0.01325 0.00000 0.00000 -0.12755 0.00000 + 10 8PX 0.00000 0.00000 0.23953 0.00000 0.00000 + 11 8PY 0.00000 -0.46023 0.00000 0.00000 0.44837 + 12 8PZ -0.30847 0.00000 0.00000 -0.48125 0.00000 + 13 9PX 0.00000 0.00000 1.81839 0.00000 0.00000 + 14 9PY 0.00000 2.67369 0.00000 0.00000 2.11437 + 15 9PZ 3.66926 0.00000 0.00000 13.13674 0.00000 + 16 10PX 0.00000 0.00000 -0.42347 0.00000 0.00000 + 17 10PY 0.00000 9.33029 0.00000 0.00000 -45.62358 + 18 10PZ 3.00652 0.00000 0.00000 35.78660 0.00000 + 19 11PX 0.00000 0.00000 -0.01516 0.00000 0.00000 + 20 11PY 0.00000 0.89704 0.00000 0.00000 3.89006 + 21 11PZ 0.47617 0.00000 0.00000 2.56166 0.00000 + 22 12D 0 0.02560 0.00000 0.00000 0.05734 0.00000 + 23 12D+1 0.00000 0.00000 -0.02706 0.00000 0.00000 + 24 12D-1 0.00000 -0.01965 0.00000 0.00000 -0.02463 + 25 12D+2 0.02588 0.00000 0.00000 -0.01595 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.01580 0.00000 0.00000 -0.75316 0.00000 + 28 13D+1 0.00000 0.00000 0.02520 0.00000 0.00000 + 29 13D-1 0.00000 0.13203 0.00000 0.00000 0.90584 + 30 13D+2 -0.36077 0.00000 0.00000 0.46590 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.74233 0.00000 0.00000 -1.89235 0.00000 + 33 14D+1 0.00000 0.00000 0.38344 0.00000 0.00000 + 34 14D-1 0.00000 2.22507 0.00000 0.00000 -5.08900 + 35 14D+2 1.63308 0.00000 0.00000 -2.29342 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -2.86051 0.00000 0.00000 -1.82209 0.00000 + 38 15D+1 0.00000 0.00000 -0.11924 0.00000 0.00000 + 39 15D-1 0.00000 3.31374 0.00000 0.00000 -14.11337 + 40 15D+2 -0.83056 0.00000 0.00000 -2.46136 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.01232 0.00000 0.00000 0.02209 0.00000 + 43 16F+1 0.00000 0.00000 -0.00874 0.00000 0.00000 + 44 16F-1 0.00000 -0.00868 0.00000 0.00000 -0.01430 + 45 16F+2 -0.00216 0.00000 0.00000 0.02001 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.02253 0.00000 0.00000 + 48 16F-3 0.00000 -0.02379 0.00000 0.00000 0.00833 + 49 17F 0 -0.59074 0.00000 0.00000 1.47004 0.00000 + 50 17F+1 0.00000 0.00000 0.12788 0.00000 0.00000 + 51 17F-1 0.00000 -0.51185 0.00000 0.00000 0.90676 + 52 17F+2 -0.80243 0.00000 0.00000 0.28021 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.70271 0.00000 0.00000 + 55 17F-3 0.00000 -0.14339 0.00000 0.00000 -0.30130 + 56 18F 0 -0.82264 0.00000 0.00000 -3.72513 0.00000 + 57 18F+1 0.00000 0.00000 -0.02889 0.00000 0.00000 + 58 18F-1 0.00000 3.25962 0.00000 0.00000 -2.52613 + 59 18F+2 0.17278 0.00000 0.00000 -4.22666 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 1.05147 0.00000 0.00000 + 62 18F-3 0.00000 1.44420 0.00000 0.00000 -1.25251 + 63 19G 0 0.00210 0.00000 0.00000 -0.09460 0.00000 + 64 19G+1 0.00000 0.00000 0.02025 0.00000 0.00000 + 65 19G-1 0.00000 -0.02393 0.00000 0.00000 -0.01770 + 66 19G+2 -0.01295 0.00000 0.00000 -0.00615 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.09287 0.00000 0.00000 + 69 19G-3 0.00000 -0.05037 0.00000 0.00000 -0.00124 + 70 19G+4 0.04101 0.00000 0.00000 -0.07127 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.70470 0.00000 0.00000 -0.00322 0.00000 + 73 20G+1 0.00000 0.00000 -0.23350 0.00000 0.00000 + 74 20G-1 0.00000 -0.62530 0.00000 0.00000 0.92034 + 75 20G+2 -0.56846 0.00000 0.00000 -0.48928 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.17084 0.00000 0.00000 + 78 20G-3 0.00000 0.12502 0.00000 0.00000 0.08110 + 79 20G+4 -0.41439 0.00000 0.00000 0.52302 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.01447 0.00000 0.00000 -0.00696 0.00000 + 82 2S -0.02106 0.00000 0.00000 -0.00337 0.00000 + 83 3S -0.38355 0.00000 0.00000 -1.98696 0.00000 + 84 4S 6.67766 0.00000 0.00000 12.38572 0.00000 + 85 5S 7.90100 0.00000 0.00000 24.12736 0.00000 + 86 6S -0.37363 0.00000 0.00000 4.10926 0.00000 + 87 7PX 0.00000 0.00000 0.00136 0.00000 0.00000 + 88 7PY 0.00000 0.00304 0.00000 0.00000 0.02103 + 89 7PZ -0.01325 0.00000 0.00000 -0.12755 0.00000 + 90 8PX 0.00000 0.00000 0.23953 0.00000 0.00000 + 91 8PY 0.00000 -0.46023 0.00000 0.00000 -0.44837 + 92 8PZ 0.30847 0.00000 0.00000 -0.48125 0.00000 + 93 9PX 0.00000 0.00000 1.81839 0.00000 0.00000 + 94 9PY 0.00000 2.67369 0.00000 0.00000 -2.11437 + 95 9PZ -3.66926 0.00000 0.00000 13.13674 0.00000 + 96 10PX 0.00000 0.00000 -0.42347 0.00000 0.00000 + 97 10PY 0.00000 9.33029 0.00000 0.00000 45.62358 + 98 10PZ -3.00652 0.00000 0.00000 35.78660 0.00000 + 99 11PX 0.00000 0.00000 -0.01516 0.00000 0.00000 + 100 11PY 0.00000 0.89704 0.00000 0.00000 -3.89006 + 101 11PZ -0.47617 0.00000 0.00000 2.56166 0.00000 + 102 12D 0 0.02560 0.00000 0.00000 -0.05734 0.00000 + 103 12D+1 0.00000 0.00000 0.02706 0.00000 0.00000 + 104 12D-1 0.00000 0.01965 0.00000 0.00000 -0.02463 + 105 12D+2 0.02588 0.00000 0.00000 0.01595 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.01580 0.00000 0.00000 0.75316 0.00000 + 108 13D+1 0.00000 0.00000 -0.02520 0.00000 0.00000 + 109 13D-1 0.00000 -0.13203 0.00000 0.00000 0.90584 + 110 13D+2 -0.36077 0.00000 0.00000 -0.46590 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.74233 0.00000 0.00000 1.89235 0.00000 + 113 14D+1 0.00000 0.00000 -0.38344 0.00000 0.00000 + 114 14D-1 0.00000 -2.22507 0.00000 0.00000 -5.08900 + 115 14D+2 1.63308 0.00000 0.00000 2.29342 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -2.86051 0.00000 0.00000 1.82209 0.00000 + 118 15D+1 0.00000 0.00000 0.11924 0.00000 0.00000 + 119 15D-1 0.00000 -3.31374 0.00000 0.00000 -14.11337 + 120 15D+2 -0.83056 0.00000 0.00000 2.46136 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.01232 0.00000 0.00000 0.02209 0.00000 + 123 16F+1 0.00000 0.00000 -0.00874 0.00000 0.00000 + 124 16F-1 0.00000 -0.00868 0.00000 0.00000 0.01430 + 125 16F+2 0.00216 0.00000 0.00000 0.02001 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.02253 0.00000 0.00000 + 128 16F-3 0.00000 -0.02379 0.00000 0.00000 -0.00833 + 129 17F 0 0.59074 0.00000 0.00000 1.47004 0.00000 + 130 17F+1 0.00000 0.00000 0.12788 0.00000 0.00000 + 131 17F-1 0.00000 -0.51185 0.00000 0.00000 -0.90676 + 132 17F+2 0.80243 0.00000 0.00000 0.28021 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.70271 0.00000 0.00000 + 135 17F-3 0.00000 -0.14339 0.00000 0.00000 0.30130 + 136 18F 0 0.82264 0.00000 0.00000 -3.72513 0.00000 + 137 18F+1 0.00000 0.00000 -0.02889 0.00000 0.00000 + 138 18F-1 0.00000 3.25962 0.00000 0.00000 2.52613 + 139 18F+2 -0.17278 0.00000 0.00000 -4.22666 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 1.05147 0.00000 0.00000 + 142 18F-3 0.00000 1.44420 0.00000 0.00000 1.25251 + 143 19G 0 0.00210 0.00000 0.00000 0.09460 0.00000 + 144 19G+1 0.00000 0.00000 -0.02025 0.00000 0.00000 + 145 19G-1 0.00000 0.02393 0.00000 0.00000 -0.01770 + 146 19G+2 -0.01295 0.00000 0.00000 0.00615 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.09287 0.00000 0.00000 + 149 19G-3 0.00000 0.05037 0.00000 0.00000 -0.00124 + 150 19G+4 0.04101 0.00000 0.00000 0.07127 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.70470 0.00000 0.00000 0.00322 0.00000 + 153 20G+1 0.00000 0.00000 0.23350 0.00000 0.00000 + 154 20G-1 0.00000 0.62530 0.00000 0.00000 0.92034 + 155 20G+2 -0.56846 0.00000 0.00000 0.48928 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -0.17084 0.00000 0.00000 + 158 20G-3 0.00000 -0.12502 0.00000 0.00000 0.08110 + 159 20G+4 -0.41439 0.00000 0.00000 -0.52302 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.03018 0.02456 0.00000 0.00801 -0.00532 + 162 2S -0.48441 -0.15384 0.00000 -0.15653 0.62026 + 163 3S -3.82051 -4.04713 0.00000 -5.89904 1.03701 + 164 4S -2.46637 -7.90215 0.00000 -15.68834 62.09396 + 165 5S -0.03305 -0.77844 0.00000 -1.31172 -1.64171 + 166 6PX 0.00000 0.00000 0.01507 0.00000 0.00000 + 167 6PY -0.02818 0.00344 0.00000 -0.00187 -0.03814 + 168 6PZ 0.00728 -0.02462 0.00000 0.01141 0.01674 + 169 7PX 0.00000 0.00000 -0.08319 0.00000 0.00000 + 170 7PY 0.48336 0.11373 0.00000 -0.04613 0.27652 + 171 7PZ 0.05080 0.27260 0.00000 -0.09427 -0.19331 + 172 8PX 0.00000 0.00000 -0.16120 0.00000 0.00000 + 173 8PY 2.20292 0.14476 0.00000 -1.15466 2.09531 + 174 8PZ -0.10472 -0.09770 0.00000 -1.84537 2.21449 + 175 9PX 0.00000 0.00000 0.01270 0.00000 0.00000 + 176 9PY -0.37014 0.08447 0.00000 2.17286 -7.40233 + 177 9PZ 1.48496 -0.30637 0.00000 0.13977 -3.67198 + 178 10D 0 -0.01866 0.00691 0.00000 -0.00764 0.00304 + 179 10D+1 0.00000 0.00000 0.00573 0.00000 0.00000 + 180 10D-1 0.00727 -0.00207 0.00000 -0.00905 -0.00231 + 181 10D+2 0.01560 0.02731 0.00000 -0.01266 -0.01782 + 182 10D-2 0.00000 0.00000 -0.01711 0.00000 0.00000 + 183 11D 0 0.35963 -0.16315 0.00000 0.13661 0.15437 + 184 11D+1 0.00000 0.00000 0.07583 0.00000 0.00000 + 185 11D-1 -0.23044 -0.17187 0.00000 0.35427 -0.06831 + 186 11D+2 0.01508 -0.27608 0.00000 0.08425 0.51743 + 187 11D-2 0.00000 0.00000 0.29732 0.00000 0.00000 + 188 12D 0 0.96101 -0.29881 0.00000 0.22999 -0.84355 + 189 12D+1 0.00000 0.00000 0.13549 0.00000 0.00000 + 190 12D-1 -0.77520 -0.79352 0.00000 0.57121 0.22067 + 191 12D+2 -0.52396 -2.23268 0.00000 0.26758 3.16440 + 192 12D-2 0.00000 0.00000 0.73453 0.00000 0.00000 + 193 13F 0 -0.00394 0.00451 0.00000 -0.00006 -0.01570 + 194 13F+1 0.00000 0.00000 -0.00805 0.00000 0.00000 + 195 13F-1 -0.00150 0.01127 0.00000 -0.01445 -0.00882 + 196 13F+2 -0.00089 0.00134 0.00000 0.02849 -0.02829 + 197 13F-2 0.00000 0.00000 -0.01104 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.01127 0.00000 0.00000 + 199 13F-3 -0.01044 -0.01742 0.00000 0.00991 -0.00382 + 200 14F 0 -0.69852 -0.28719 0.00000 0.41794 0.66230 + 201 14F+1 0.00000 0.00000 0.04150 0.00000 0.00000 + 202 14F-1 0.09863 0.33493 0.00000 -0.36582 -0.28035 + 203 14F+2 -0.31526 0.08554 0.00000 -0.33795 0.01107 + 204 14F-2 0.00000 0.00000 -0.50454 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.31706 0.00000 0.00000 + 206 14F-3 0.75474 1.15081 0.00000 -0.75487 -1.19972 + 207 4 H 1S 0.03018 -0.02456 0.00000 0.00801 0.00532 + 208 2S -0.48441 0.15384 0.00000 -0.15653 -0.62026 + 209 3S -3.82051 4.04713 0.00000 -5.89904 -1.03701 + 210 4S -2.46637 7.90215 0.00000 -15.68834 -62.09396 + 211 5S -0.03305 0.77844 0.00000 -1.31172 1.64171 + 212 6PX 0.00000 0.00000 0.01507 0.00000 0.00000 + 213 6PY 0.02818 0.00344 0.00000 0.00187 -0.03814 + 214 6PZ 0.00728 0.02462 0.00000 0.01141 -0.01674 + 215 7PX 0.00000 0.00000 -0.08319 0.00000 0.00000 + 216 7PY -0.48336 0.11373 0.00000 0.04613 0.27652 + 217 7PZ 0.05080 -0.27260 0.00000 -0.09427 0.19331 + 218 8PX 0.00000 0.00000 -0.16120 0.00000 0.00000 + 219 8PY -2.20292 0.14476 0.00000 1.15466 2.09531 + 220 8PZ -0.10472 0.09770 0.00000 -1.84537 -2.21449 + 221 9PX 0.00000 0.00000 0.01270 0.00000 0.00000 + 222 9PY 0.37014 0.08447 0.00000 -2.17286 -7.40233 + 223 9PZ 1.48496 0.30637 0.00000 0.13977 3.67198 + 224 10D 0 -0.01866 -0.00691 0.00000 -0.00764 -0.00304 + 225 10D+1 0.00000 0.00000 0.00573 0.00000 0.00000 + 226 10D-1 -0.00727 -0.00207 0.00000 0.00905 -0.00231 + 227 10D+2 0.01560 -0.02731 0.00000 -0.01266 0.01782 + 228 10D-2 0.00000 0.00000 0.01711 0.00000 0.00000 + 229 11D 0 0.35963 0.16315 0.00000 0.13661 -0.15437 + 230 11D+1 0.00000 0.00000 0.07583 0.00000 0.00000 + 231 11D-1 0.23044 -0.17187 0.00000 -0.35427 -0.06831 + 232 11D+2 0.01508 0.27608 0.00000 0.08425 -0.51743 + 233 11D-2 0.00000 0.00000 -0.29732 0.00000 0.00000 + 234 12D 0 0.96101 0.29881 0.00000 0.22999 0.84355 + 235 12D+1 0.00000 0.00000 0.13549 0.00000 0.00000 + 236 12D-1 0.77520 -0.79352 0.00000 -0.57121 0.22067 + 237 12D+2 -0.52396 2.23268 0.00000 0.26758 -3.16440 + 238 12D-2 0.00000 0.00000 -0.73453 0.00000 0.00000 + 239 13F 0 -0.00394 -0.00451 0.00000 -0.00006 0.01570 + 240 13F+1 0.00000 0.00000 -0.00805 0.00000 0.00000 + 241 13F-1 0.00150 0.01127 0.00000 0.01445 -0.00882 + 242 13F+2 -0.00089 -0.00134 0.00000 0.02849 0.02829 + 243 13F-2 0.00000 0.00000 0.01104 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.01127 0.00000 0.00000 + 245 13F-3 0.01044 -0.01742 0.00000 -0.00991 -0.00382 + 246 14F 0 -0.69852 0.28719 0.00000 0.41794 -0.66230 + 247 14F+1 0.00000 0.00000 0.04150 0.00000 0.00000 + 248 14F-1 -0.09863 0.33493 0.00000 0.36582 -0.28035 + 249 14F+2 -0.31526 -0.08554 0.00000 -0.33795 -0.01107 + 250 14F-2 0.00000 0.00000 0.50454 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.31706 0.00000 0.00000 + 252 14F-3 -0.75474 1.15081 0.00000 0.75487 -1.19972 + 253 5 H 1S 0.03018 0.02456 0.00000 -0.00801 0.00532 + 254 2S -0.48441 -0.15384 0.00000 0.15653 -0.62026 + 255 3S -3.82051 -4.04713 0.00000 5.89904 -1.03701 + 256 4S -2.46637 -7.90215 0.00000 15.68834 -62.09396 + 257 5S -0.03305 -0.77844 0.00000 1.31172 1.64171 + 258 6PX 0.00000 0.00000 0.01507 0.00000 0.00000 + 259 6PY -0.02818 0.00344 0.00000 0.00187 0.03814 + 260 6PZ -0.00728 0.02462 0.00000 0.01141 0.01674 + 261 7PX 0.00000 0.00000 -0.08319 0.00000 0.00000 + 262 7PY 0.48336 0.11373 0.00000 0.04613 -0.27652 + 263 7PZ -0.05080 -0.27260 0.00000 -0.09427 -0.19331 + 264 8PX 0.00000 0.00000 -0.16120 0.00000 0.00000 + 265 8PY 2.20292 0.14476 0.00000 1.15466 -2.09531 + 266 8PZ 0.10472 0.09770 0.00000 -1.84537 2.21449 + 267 9PX 0.00000 0.00000 0.01270 0.00000 0.00000 + 268 9PY -0.37014 0.08447 0.00000 -2.17286 7.40233 + 269 9PZ -1.48496 0.30637 0.00000 0.13977 -3.67198 + 270 10D 0 -0.01866 0.00691 0.00000 0.00764 -0.00304 + 271 10D+1 0.00000 0.00000 -0.00573 0.00000 0.00000 + 272 10D-1 -0.00727 0.00207 0.00000 -0.00905 -0.00231 + 273 10D+2 0.01560 0.02731 0.00000 0.01266 0.01782 + 274 10D-2 0.00000 0.00000 -0.01711 0.00000 0.00000 + 275 11D 0 0.35963 -0.16315 0.00000 -0.13661 -0.15437 + 276 11D+1 0.00000 0.00000 -0.07583 0.00000 0.00000 + 277 11D-1 0.23044 0.17187 0.00000 0.35427 -0.06831 + 278 11D+2 0.01508 -0.27608 0.00000 -0.08425 -0.51743 + 279 11D-2 0.00000 0.00000 0.29732 0.00000 0.00000 + 280 12D 0 0.96101 -0.29881 0.00000 -0.22999 0.84355 + 281 12D+1 0.00000 0.00000 -0.13549 0.00000 0.00000 + 282 12D-1 0.77520 0.79352 0.00000 0.57121 0.22067 + 283 12D+2 -0.52396 -2.23268 0.00000 -0.26758 -3.16440 + 284 12D-2 0.00000 0.00000 0.73453 0.00000 0.00000 + 285 13F 0 0.00394 -0.00451 0.00000 -0.00006 -0.01570 + 286 13F+1 0.00000 0.00000 -0.00805 0.00000 0.00000 + 287 13F-1 -0.00150 0.01127 0.00000 0.01445 0.00882 + 288 13F+2 0.00089 -0.00134 0.00000 0.02849 -0.02829 + 289 13F-2 0.00000 0.00000 0.01104 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.01127 0.00000 0.00000 + 291 13F-3 -0.01044 -0.01742 0.00000 -0.00991 0.00382 + 292 14F 0 0.69852 0.28719 0.00000 0.41794 0.66230 + 293 14F+1 0.00000 0.00000 0.04150 0.00000 0.00000 + 294 14F-1 0.09863 0.33493 0.00000 0.36582 0.28035 + 295 14F+2 0.31526 -0.08554 0.00000 -0.33795 0.01107 + 296 14F-2 0.00000 0.00000 0.50454 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.31706 0.00000 0.00000 + 298 14F-3 0.75474 1.15081 0.00000 0.75487 1.19972 + 299 6 H 1S 0.03018 -0.02456 0.00000 -0.00801 -0.00532 + 300 2S -0.48441 0.15384 0.00000 0.15653 0.62026 + 301 3S -3.82051 4.04713 0.00000 5.89904 1.03701 + 302 4S -2.46637 7.90215 0.00000 15.68834 62.09396 + 303 5S -0.03305 0.77844 0.00000 1.31172 -1.64171 + 304 6PX 0.00000 0.00000 0.01507 0.00000 0.00000 + 305 6PY 0.02818 0.00344 0.00000 -0.00187 0.03814 + 306 6PZ -0.00728 -0.02462 0.00000 0.01141 -0.01674 + 307 7PX 0.00000 0.00000 -0.08319 0.00000 0.00000 + 308 7PY -0.48336 0.11373 0.00000 -0.04613 -0.27652 + 309 7PZ -0.05080 0.27260 0.00000 -0.09427 0.19331 + 310 8PX 0.00000 0.00000 -0.16120 0.00000 0.00000 + 311 8PY -2.20292 0.14476 0.00000 -1.15466 -2.09531 + 312 8PZ 0.10472 -0.09770 0.00000 -1.84537 -2.21449 + 313 9PX 0.00000 0.00000 0.01270 0.00000 0.00000 + 314 9PY 0.37014 0.08447 0.00000 2.17286 7.40233 + 315 9PZ -1.48496 -0.30637 0.00000 0.13977 3.67198 + 316 10D 0 -0.01866 -0.00691 0.00000 0.00764 0.00304 + 317 10D+1 0.00000 0.00000 -0.00573 0.00000 0.00000 + 318 10D-1 0.00727 0.00207 0.00000 0.00905 -0.00231 + 319 10D+2 0.01560 -0.02731 0.00000 0.01266 -0.01782 + 320 10D-2 0.00000 0.00000 0.01711 0.00000 0.00000 + 321 11D 0 0.35963 0.16315 0.00000 -0.13661 0.15437 + 322 11D+1 0.00000 0.00000 -0.07583 0.00000 0.00000 + 323 11D-1 -0.23044 0.17187 0.00000 -0.35427 -0.06831 + 324 11D+2 0.01508 0.27608 0.00000 -0.08425 0.51743 + 325 11D-2 0.00000 0.00000 -0.29732 0.00000 0.00000 + 326 12D 0 0.96101 0.29881 0.00000 -0.22999 -0.84355 + 327 12D+1 0.00000 0.00000 -0.13549 0.00000 0.00000 + 328 12D-1 -0.77520 0.79352 0.00000 -0.57121 0.22067 + 329 12D+2 -0.52396 2.23268 0.00000 -0.26758 3.16440 + 330 12D-2 0.00000 0.00000 -0.73453 0.00000 0.00000 + 331 13F 0 0.00394 0.00451 0.00000 -0.00006 0.01570 + 332 13F+1 0.00000 0.00000 -0.00805 0.00000 0.00000 + 333 13F-1 0.00150 0.01127 0.00000 -0.01445 0.00882 + 334 13F+2 0.00089 0.00134 0.00000 0.02849 0.02829 + 335 13F-2 0.00000 0.00000 -0.01104 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.01127 0.00000 0.00000 + 337 13F-3 0.01044 -0.01742 0.00000 0.00991 0.00382 + 338 14F 0 0.69852 -0.28719 0.00000 0.41794 -0.66230 + 339 14F+1 0.00000 0.00000 0.04150 0.00000 0.00000 + 340 14F-1 -0.09863 0.33493 0.00000 -0.36582 0.28035 + 341 14F+2 0.31526 0.08554 0.00000 -0.33795 -0.01107 + 342 14F-2 0.00000 0.00000 -0.50454 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.31706 0.00000 0.00000 + 344 14F-3 -0.75474 1.15081 0.00000 -0.75487 1.19972 + 141 142 143 144 145 + (B2G)--V (B2U)--V (AG)--V (B2U)--V (B1U)--V + Eigenvalues -- 2.13699 2.13767 2.19888 2.20242 2.25299 + 1 1 C 1S 0.00000 0.00000 -0.03330 0.00000 0.03946 + 2 2S 0.00000 0.00000 0.04962 0.00000 -0.06003 + 3 3S 0.00000 0.00000 -0.70389 0.00000 -0.69176 + 4 4S 0.00000 0.00000 5.87342 0.00000 17.16775 + 5 5S 0.00000 0.00000 8.01610 0.00000 41.35735 + 6 6S 0.00000 0.00000 1.37436 0.00000 -4.90079 + 7 7PX -0.08581 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.03123 0.00000 -0.00146 0.00000 + 9 7PZ 0.00000 0.00000 -0.07816 0.00000 0.01271 + 10 8PX -0.70797 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.21031 0.00000 -0.17304 0.00000 + 12 8PZ 0.00000 0.00000 -0.10688 0.00000 0.49671 + 13 9PX 14.64140 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 1.77874 0.00000 6.39131 0.00000 + 15 9PZ 0.00000 0.00000 1.89413 0.00000 -14.79731 + 16 10PX 7.52304 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -13.91950 0.00000 1.79883 0.00000 + 18 10PZ 0.00000 0.00000 4.14916 0.00000 -2.60660 + 19 11PX 0.77216 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 -0.50341 0.00000 0.11455 0.00000 + 21 11PZ 0.00000 0.00000 0.53565 0.00000 0.14938 + 22 12D 0 0.00000 0.00000 -0.01006 0.00000 -0.04640 + 23 12D+1 0.03142 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 -0.00772 0.00000 0.04485 0.00000 + 25 12D+2 0.00000 0.00000 0.03572 0.00000 0.00213 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.24687 0.00000 0.55644 + 28 13D+1 -0.15580 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -0.70825 0.00000 -0.91816 0.00000 + 30 13D+2 0.00000 0.00000 -0.47255 0.00000 -0.29940 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -1.17942 0.00000 6.69039 + 33 14D+1 -6.38222 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 -1.17639 0.00000 2.10420 0.00000 + 35 14D+2 0.00000 0.00000 -0.33306 0.00000 3.00059 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -1.65111 0.00000 3.18475 + 38 15D+1 -0.28219 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.43837 0.00000 -2.76783 0.00000 + 40 15D+2 0.00000 0.00000 -0.75987 0.00000 4.36352 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.04878 0.00000 -0.02891 + 43 16F+1 -0.04123 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.02021 0.00000 0.00679 0.00000 + 45 16F+2 0.00000 0.00000 -0.03784 0.00000 0.00421 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 -0.00746 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.01779 0.00000 0.02089 0.00000 + 49 17F 0 0.00000 0.00000 -1.06723 0.00000 -0.70485 + 50 17F+1 1.68731 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.25072 0.00000 -0.50630 0.00000 + 52 17F+2 0.00000 0.00000 -0.18995 0.00000 -0.17551 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 -0.72644 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 -0.07593 0.00000 -0.42931 0.00000 + 56 18F 0 0.00000 0.00000 1.68888 0.00000 -3.70259 + 57 18F+1 2.76048 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -6.55803 0.00000 2.18515 0.00000 + 59 18F+2 0.00000 0.00000 0.48203 0.00000 -7.39370 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 2.96849 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.73414 0.00000 -0.06287 0.00000 + 63 19G 0 0.00000 0.00000 0.01757 0.00000 0.08248 + 64 19G+1 -0.08449 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.04060 0.00000 -0.06294 0.00000 + 66 19G+2 0.00000 0.00000 -0.02395 0.00000 0.02073 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 -0.08024 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 -0.03909 0.00000 -0.04000 0.00000 + 70 19G+4 0.00000 0.00000 0.07775 0.00000 0.00315 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.09872 0.00000 0.04471 + 73 20G+1 -0.52987 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 1.00872 0.00000 1.02174 0.00000 + 75 20G+2 0.00000 0.00000 0.03290 0.00000 0.38395 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 -0.24268 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.23892 0.00000 0.19634 0.00000 + 79 20G+4 0.00000 0.00000 -0.37661 0.00000 0.17033 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.03330 0.00000 -0.03946 + 82 2S 0.00000 0.00000 0.04962 0.00000 0.06003 + 83 3S 0.00000 0.00000 -0.70389 0.00000 0.69176 + 84 4S 0.00000 0.00000 5.87342 0.00000 -17.16775 + 85 5S 0.00000 0.00000 8.01610 0.00000 -41.35735 + 86 6S 0.00000 0.00000 1.37436 0.00000 4.90079 + 87 7PX 0.08581 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.03123 0.00000 -0.00146 0.00000 + 89 7PZ 0.00000 0.00000 0.07816 0.00000 0.01271 + 90 8PX 0.70797 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -0.21031 0.00000 -0.17304 0.00000 + 92 8PZ 0.00000 0.00000 0.10688 0.00000 0.49671 + 93 9PX -14.64140 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 1.77874 0.00000 6.39131 0.00000 + 95 9PZ 0.00000 0.00000 -1.89413 0.00000 -14.79731 + 96 10PX -7.52304 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -13.91950 0.00000 1.79883 0.00000 + 98 10PZ 0.00000 0.00000 -4.14916 0.00000 -2.60660 + 99 11PX -0.77216 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 -0.50341 0.00000 0.11455 0.00000 + 101 11PZ 0.00000 0.00000 -0.53565 0.00000 0.14938 + 102 12D 0 0.00000 0.00000 -0.01006 0.00000 0.04640 + 103 12D+1 0.03142 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00772 0.00000 -0.04485 0.00000 + 105 12D+2 0.00000 0.00000 0.03572 0.00000 -0.00213 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.24687 0.00000 -0.55644 + 108 13D+1 -0.15580 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.70825 0.00000 0.91816 0.00000 + 110 13D+2 0.00000 0.00000 -0.47255 0.00000 0.29940 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -1.17942 0.00000 -6.69039 + 113 14D+1 -6.38222 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 1.17639 0.00000 -2.10420 0.00000 + 115 14D+2 0.00000 0.00000 -0.33306 0.00000 -3.00059 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -1.65111 0.00000 -3.18475 + 118 15D+1 -0.28219 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 -0.43837 0.00000 2.76783 0.00000 + 120 15D+2 0.00000 0.00000 -0.75987 0.00000 -4.36352 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.04878 0.00000 -0.02891 + 123 16F+1 0.04123 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.02021 0.00000 0.00679 0.00000 + 125 16F+2 0.00000 0.00000 0.03784 0.00000 0.00421 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00746 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.01779 0.00000 0.02089 0.00000 + 129 17F 0 0.00000 0.00000 1.06723 0.00000 -0.70485 + 130 17F+1 -1.68731 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.25072 0.00000 -0.50630 0.00000 + 132 17F+2 0.00000 0.00000 0.18995 0.00000 -0.17551 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.72644 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.07593 0.00000 -0.42931 0.00000 + 136 18F 0 0.00000 0.00000 -1.68888 0.00000 -3.70259 + 137 18F+1 -2.76048 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -6.55803 0.00000 2.18515 0.00000 + 139 18F+2 0.00000 0.00000 -0.48203 0.00000 -7.39370 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 -2.96849 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.73414 0.00000 -0.06287 0.00000 + 143 19G 0 0.00000 0.00000 0.01757 0.00000 -0.08248 + 144 19G+1 -0.08449 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.04060 0.00000 0.06294 0.00000 + 146 19G+2 0.00000 0.00000 -0.02395 0.00000 -0.02073 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 -0.08024 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.03909 0.00000 0.04000 0.00000 + 150 19G+4 0.00000 0.00000 0.07775 0.00000 -0.00315 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.09872 0.00000 -0.04471 + 153 20G+1 -0.52987 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 -1.00872 0.00000 -1.02174 0.00000 + 155 20G+2 0.00000 0.00000 0.03290 0.00000 -0.38395 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 -0.24268 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.23892 0.00000 -0.19634 0.00000 + 159 20G+4 0.00000 0.00000 -0.37661 0.00000 -0.17033 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00191 0.02132 -0.01280 -0.00001 + 162 2S 0.00000 0.11360 -0.10816 0.12055 0.23806 + 163 3S 0.00000 5.75906 -3.07002 -5.01724 -5.64617 + 164 4S 0.00000 13.97635 -3.89187 -0.78224 -3.52631 + 165 5S 0.00000 0.59163 -0.18830 -0.10126 0.04995 + 166 6PX 0.03312 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 -0.00375 -0.02184 0.00480 -0.01552 + 168 6PZ 0.00000 0.02775 -0.00374 0.00523 -0.02211 + 169 7PX -0.20796 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.11088 0.32002 0.02517 0.04490 + 171 7PZ 0.00000 -0.20241 0.11109 -0.15574 0.12047 + 172 8PX -0.60013 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 -1.48833 1.33326 1.45832 -0.88273 + 174 8PZ 0.00000 0.68748 1.00712 0.45246 -0.74600 + 175 9PX -1.80224 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 -2.15090 -0.19360 -0.32361 3.63632 + 177 9PZ 0.00000 -2.68693 0.81949 2.39117 0.53033 + 178 10D 0 0.00000 -0.00757 0.00777 0.02581 0.00945 + 179 10D+1 -0.01058 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.02218 -0.01048 -0.00424 0.01347 + 181 10D+2 0.00000 0.00820 -0.00243 0.00017 -0.01193 + 182 10D-2 -0.02421 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.05228 -0.04382 -0.38252 -0.18795 + 184 11D+1 0.24877 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.31953 -0.18025 0.10455 -0.22144 + 186 11D+2 0.00000 -0.02314 0.12618 -0.03958 0.06711 + 187 11D-2 0.50443 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.95700 -0.40091 -1.72891 -0.16806 + 189 12D+1 0.14774 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.90169 0.24311 -0.07120 -1.30785 + 191 12D+2 0.00000 0.00170 -0.43227 -0.32718 0.48226 + 192 12D-2 2.28017 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.02522 -0.00857 0.00862 0.01080 + 194 13F+1 0.00102 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00403 0.01019 0.00911 0.00098 + 196 13F+2 0.00000 -0.01488 -0.01688 0.01181 -0.00192 + 197 13F-2 -0.01874 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.01225 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00697 0.00745 0.01168 0.02740 + 200 14F 0 0.00000 0.33338 -0.19509 1.09710 -0.29228 + 201 14F+1 0.09122 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 -0.23942 0.15837 0.88047 0.56981 + 203 14F+2 0.00000 1.00979 0.17322 0.19429 -0.55900 + 204 14F-2 -0.65003 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.91607 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.04782 0.29815 0.13641 -0.79336 + 207 4 H 1S 0.00000 0.00191 0.02132 0.01280 -0.00001 + 208 2S 0.00000 -0.11360 -0.10816 -0.12055 0.23806 + 209 3S 0.00000 -5.75906 -3.07002 5.01724 -5.64617 + 210 4S 0.00000 -13.97635 -3.89187 0.78224 -3.52631 + 211 5S 0.00000 -0.59163 -0.18830 0.10126 0.04995 + 212 6PX 0.03312 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.00375 0.02184 0.00480 0.01552 + 214 6PZ 0.00000 -0.02775 -0.00374 -0.00523 -0.02211 + 215 7PX -0.20796 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.11088 -0.32002 0.02517 -0.04490 + 217 7PZ 0.00000 0.20241 0.11109 0.15574 0.12047 + 218 8PX -0.60013 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 -1.48833 -1.33326 1.45832 0.88273 + 220 8PZ 0.00000 -0.68748 1.00712 -0.45246 -0.74600 + 221 9PX -1.80224 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 -2.15090 0.19360 -0.32361 -3.63632 + 223 9PZ 0.00000 2.68693 0.81949 -2.39117 0.53033 + 224 10D 0 0.00000 0.00757 0.00777 -0.02581 0.00945 + 225 10D+1 -0.01058 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.02218 0.01048 -0.00424 -0.01347 + 227 10D+2 0.00000 -0.00820 -0.00243 -0.00017 -0.01193 + 228 10D-2 0.02421 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.05228 -0.04382 0.38252 -0.18795 + 230 11D+1 0.24877 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.31953 0.18025 0.10455 0.22144 + 232 11D+2 0.00000 0.02314 0.12618 0.03958 0.06711 + 233 11D-2 -0.50443 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.95700 -0.40091 1.72891 -0.16806 + 235 12D+1 0.14774 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.90169 -0.24311 -0.07120 1.30785 + 237 12D+2 0.00000 -0.00170 -0.43227 0.32718 0.48226 + 238 12D-2 -2.28017 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 -0.02522 -0.00857 -0.00862 0.01080 + 240 13F+1 0.00102 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00403 -0.01019 0.00911 -0.00098 + 242 13F+2 0.00000 0.01488 -0.01688 -0.01181 -0.00192 + 243 13F-2 0.01874 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.01225 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00697 -0.00745 0.01168 -0.02740 + 246 14F 0 0.00000 -0.33338 -0.19509 -1.09710 -0.29228 + 247 14F+1 0.09122 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.23942 -0.15837 0.88047 -0.56981 + 249 14F+2 0.00000 -1.00979 0.17322 -0.19429 -0.55900 + 250 14F-2 0.65003 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.91607 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.04782 -0.29815 0.13641 0.79336 + 253 5 H 1S 0.00000 -0.00191 0.02132 -0.01280 0.00001 + 254 2S 0.00000 0.11360 -0.10816 0.12055 -0.23806 + 255 3S 0.00000 5.75906 -3.07002 -5.01724 5.64617 + 256 4S 0.00000 13.97635 -3.89187 -0.78224 3.52631 + 257 5S 0.00000 0.59163 -0.18830 -0.10126 -0.04995 + 258 6PX -0.03312 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 -0.00375 -0.02184 0.00480 0.01552 + 260 6PZ 0.00000 -0.02775 0.00374 -0.00523 -0.02211 + 261 7PX 0.20796 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.11088 0.32002 0.02517 -0.04490 + 263 7PZ 0.00000 0.20241 -0.11109 0.15574 0.12047 + 264 8PX 0.60013 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 -1.48833 1.33326 1.45832 0.88273 + 266 8PZ 0.00000 -0.68748 -1.00712 -0.45246 -0.74600 + 267 9PX 1.80224 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 -2.15090 -0.19360 -0.32361 -3.63632 + 269 9PZ 0.00000 2.68693 -0.81949 -2.39117 0.53033 + 270 10D 0 0.00000 -0.00757 0.00777 0.02581 -0.00945 + 271 10D+1 -0.01058 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.02218 0.01048 0.00424 0.01347 + 273 10D+2 0.00000 0.00820 -0.00243 0.00017 0.01193 + 274 10D-2 0.02421 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.05228 -0.04382 -0.38252 0.18795 + 276 11D+1 0.24877 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 -0.31953 0.18025 -0.10455 -0.22144 + 278 11D+2 0.00000 -0.02314 0.12618 -0.03958 -0.06711 + 279 11D-2 -0.50443 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.95700 -0.40091 -1.72891 0.16806 + 281 12D+1 0.14774 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.90169 -0.24311 0.07120 -1.30785 + 283 12D+2 0.00000 0.00170 -0.43227 -0.32718 -0.48226 + 284 12D-2 -2.28017 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 -0.02522 0.00857 -0.00862 0.01080 + 286 13F+1 -0.00102 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00403 0.01019 0.00911 -0.00098 + 288 13F+2 0.00000 0.01488 0.01688 -0.01181 -0.00192 + 289 13F-2 -0.01874 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 -0.01225 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00697 0.00745 0.01168 -0.02740 + 292 14F 0 0.00000 -0.33338 0.19509 -1.09710 -0.29228 + 293 14F+1 -0.09122 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 -0.23942 0.15837 0.88047 -0.56981 + 295 14F+2 0.00000 -1.00979 -0.17322 -0.19429 -0.55900 + 296 14F-2 -0.65003 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 -0.91607 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.04782 0.29815 0.13641 0.79336 + 299 6 H 1S 0.00000 0.00191 0.02132 0.01280 0.00001 + 300 2S 0.00000 -0.11360 -0.10816 -0.12055 -0.23806 + 301 3S 0.00000 -5.75906 -3.07002 5.01724 5.64617 + 302 4S 0.00000 -13.97635 -3.89187 0.78224 3.52631 + 303 5S 0.00000 -0.59163 -0.18830 0.10126 -0.04995 + 304 6PX -0.03312 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 -0.00375 0.02184 0.00480 -0.01552 + 306 6PZ 0.00000 0.02775 0.00374 0.00523 -0.02211 + 307 7PX 0.20796 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.11088 -0.32002 0.02517 0.04490 + 309 7PZ 0.00000 -0.20241 -0.11109 -0.15574 0.12047 + 310 8PX 0.60013 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 -1.48833 -1.33326 1.45832 -0.88273 + 312 8PZ 0.00000 0.68748 -1.00712 0.45246 -0.74600 + 313 9PX 1.80224 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -2.15090 0.19360 -0.32361 3.63632 + 315 9PZ 0.00000 -2.68693 -0.81949 2.39117 0.53033 + 316 10D 0 0.00000 0.00757 0.00777 -0.02581 -0.00945 + 317 10D+1 -0.01058 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.02218 -0.01048 0.00424 -0.01347 + 319 10D+2 0.00000 -0.00820 -0.00243 -0.00017 0.01193 + 320 10D-2 -0.02421 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 -0.05228 -0.04382 0.38252 0.18795 + 322 11D+1 0.24877 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 -0.31953 -0.18025 -0.10455 0.22144 + 324 11D+2 0.00000 0.02314 0.12618 0.03958 -0.06711 + 325 11D-2 0.50443 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 -0.95700 -0.40091 1.72891 0.16806 + 327 12D+1 0.14774 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.90169 0.24311 0.07120 1.30785 + 329 12D+2 0.00000 -0.00170 -0.43227 0.32718 -0.48226 + 330 12D-2 2.28017 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.02522 0.00857 0.00862 0.01080 + 332 13F+1 -0.00102 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00403 -0.01019 0.00911 0.00098 + 334 13F+2 0.00000 -0.01488 0.01688 0.01181 -0.00192 + 335 13F-2 0.01874 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 -0.01225 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00697 -0.00745 0.01168 0.02740 + 338 14F 0 0.00000 0.33338 0.19509 1.09710 -0.29228 + 339 14F+1 -0.09122 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 -0.23942 -0.15837 0.88047 0.56981 + 341 14F+2 0.00000 1.00979 -0.17322 0.19429 -0.55900 + 342 14F-2 0.65003 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 -0.91607 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.04782 -0.29815 0.13641 -0.79336 + 146 147 148 149 150 + (AU)--V (B2G)--V (AG)--V (B3U)--V (AG)--V + Eigenvalues -- 2.26256 2.27309 2.28091 2.31805 2.35727 + 1 1 C 1S 0.00000 0.00000 0.01408 0.00000 0.02976 + 2 2S 0.00000 0.00000 -0.03561 0.00000 -0.02438 + 3 3S 0.00000 0.00000 -0.82321 0.00000 0.03494 + 4 4S 0.00000 0.00000 5.51879 0.00000 8.15429 + 5 5S 0.00000 0.00000 6.00795 0.00000 9.77639 + 6 6S 0.00000 0.00000 0.78921 0.00000 -0.61090 + 7 7PX 0.00000 -0.01097 0.00000 0.02702 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.03163 0.00000 0.01286 + 10 8PX 0.00000 -0.11484 0.00000 0.53315 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -0.05632 0.00000 -1.26199 + 13 9PX 0.00000 -1.91719 0.00000 1.25576 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 5.21789 0.00000 2.23110 + 16 10PX 0.00000 -3.73416 0.00000 0.02863 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 -0.12927 0.00000 9.00385 + 19 11PX 0.00000 -0.49843 0.00000 0.04764 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.17912 0.00000 0.88052 + 22 12D 0 0.00000 0.00000 -0.01911 0.00000 0.02521 + 23 12D+1 0.00000 -0.06842 0.00000 -0.01463 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.00108 0.00000 0.00741 + 26 12D-2 -0.05927 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.33426 0.00000 0.96972 + 28 13D+1 0.00000 0.17896 0.00000 0.00394 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -0.04793 0.00000 0.15405 + 31 13D-2 0.61770 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -1.43096 0.00000 -6.26993 + 33 14D+1 0.00000 5.08584 0.00000 0.06409 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -1.37245 0.00000 -3.43181 + 36 14D-2 -0.66119 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.39780 0.00000 -3.20058 + 38 15D+1 0.00000 1.68512 0.00000 0.42677 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -0.01743 0.00000 -0.85062 + 41 15D-2 4.28186 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.03541 0.00000 -0.06073 + 43 16F+1 0.00000 0.02813 0.00000 -0.01602 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 -0.00277 0.00000 0.00007 + 46 16F-2 -0.00370 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 -0.02207 0.00000 0.00297 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.32734 0.00000 0.76133 + 50 17F+1 0.00000 -1.00331 0.00000 0.25483 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -0.37932 0.00000 0.00441 + 53 17F-2 0.42968 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.27543 0.00000 0.00275 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -0.57179 0.00000 -0.31495 + 57 18F+1 0.00000 1.24571 0.00000 -0.94247 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.49046 0.00000 -1.78475 + 60 18F-2 -2.66038 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 1.18859 0.00000 0.07551 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.03830 0.00000 -0.09238 + 64 19G+1 0.00000 0.06380 0.00000 -0.04110 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.08676 0.00000 -0.05273 + 67 19G-2 0.01769 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00543 0.00000 0.07415 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.08835 0.00000 0.00728 + 71 19G-4 -0.01597 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.03553 0.00000 -0.11530 + 73 20G+1 0.00000 0.22587 0.00000 0.35668 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.40665 0.00000 0.19758 + 76 20G-2 -0.56003 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 -0.18991 0.00000 -0.31132 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 -0.49802 0.00000 0.07569 + 80 20G-4 -0.03341 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.01408 0.00000 0.02976 + 82 2S 0.00000 0.00000 -0.03561 0.00000 -0.02438 + 83 3S 0.00000 0.00000 -0.82321 0.00000 0.03494 + 84 4S 0.00000 0.00000 5.51879 0.00000 8.15429 + 85 5S 0.00000 0.00000 6.00795 0.00000 9.77639 + 86 6S 0.00000 0.00000 0.78921 0.00000 -0.61090 + 87 7PX 0.00000 0.01097 0.00000 0.02702 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 -0.03163 0.00000 -0.01286 + 90 8PX 0.00000 0.11484 0.00000 0.53315 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.05632 0.00000 1.26199 + 93 9PX 0.00000 1.91719 0.00000 1.25576 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -5.21789 0.00000 -2.23110 + 96 10PX 0.00000 3.73416 0.00000 0.02863 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.12927 0.00000 -9.00385 + 99 11PX 0.00000 0.49843 0.00000 0.04764 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -0.17912 0.00000 -0.88052 + 102 12D 0 0.00000 0.00000 -0.01911 0.00000 0.02521 + 103 12D+1 0.00000 -0.06842 0.00000 0.01463 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 -0.00108 0.00000 0.00741 + 106 12D-2 0.05927 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.33426 0.00000 0.96972 + 108 13D+1 0.00000 0.17896 0.00000 -0.00394 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -0.04793 0.00000 0.15405 + 111 13D-2 -0.61770 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -1.43096 0.00000 -6.26993 + 113 14D+1 0.00000 5.08584 0.00000 -0.06409 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 -1.37245 0.00000 -3.43181 + 116 14D-2 0.66119 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.39780 0.00000 -3.20058 + 118 15D+1 0.00000 1.68512 0.00000 -0.42677 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 -0.01743 0.00000 -0.85062 + 121 15D-2 -4.28186 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.03541 0.00000 0.06073 + 123 16F+1 0.00000 -0.02813 0.00000 -0.01602 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00277 0.00000 -0.00007 + 126 16F-2 -0.00370 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.02207 0.00000 0.00297 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.32734 0.00000 -0.76133 + 130 17F+1 0.00000 1.00331 0.00000 0.25483 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.37932 0.00000 -0.00441 + 133 17F-2 0.42968 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.27543 0.00000 0.00275 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.57179 0.00000 0.31495 + 137 18F+1 0.00000 -1.24571 0.00000 -0.94247 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 -0.49046 0.00000 1.78475 + 140 18F-2 -2.66038 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 -1.18859 0.00000 0.07551 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.03830 0.00000 -0.09238 + 144 19G+1 0.00000 0.06380 0.00000 0.04110 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 -0.08676 0.00000 -0.05273 + 147 19G-2 -0.01769 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00543 0.00000 -0.07415 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.08835 0.00000 0.00728 + 151 19G-4 0.01597 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.03553 0.00000 -0.11530 + 153 20G+1 0.00000 0.22587 0.00000 -0.35668 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.40665 0.00000 0.19758 + 156 20G-2 0.56003 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 -0.18991 0.00000 0.31132 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.49802 0.00000 0.07569 + 160 20G-4 0.03341 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00993 0.00000 0.00876 + 162 2S 0.00000 0.00000 0.31680 0.00000 -0.30535 + 163 3S 0.00000 0.00000 -5.51319 0.00000 -4.87343 + 164 4S 0.00000 0.00000 -1.68742 0.00000 -2.96476 + 165 5S 0.00000 0.00000 -0.07823 0.00000 -0.02639 + 166 6PX -0.00013 0.01980 0.00000 0.00357 0.00000 + 167 6PY 0.00000 0.00000 -0.01880 0.00000 0.00661 + 168 6PZ 0.00000 0.00000 -0.00589 0.00000 -0.02422 + 169 7PX 0.04244 -0.15426 0.00000 -0.01210 0.00000 + 170 7PY 0.00000 0.00000 0.19422 0.00000 0.02852 + 171 7PZ 0.00000 0.00000 0.14084 0.00000 0.25876 + 172 8PX 0.87736 0.01790 0.00000 -0.06154 0.00000 + 173 8PY 0.00000 0.00000 1.51754 0.00000 -0.45752 + 174 8PZ 0.00000 0.00000 1.57209 0.00000 0.94490 + 175 9PX -3.30797 -0.42664 0.00000 -0.19657 0.00000 + 176 9PY 0.00000 0.00000 0.45154 0.00000 -0.28122 + 177 9PZ 0.00000 0.00000 -0.27035 0.00000 0.89204 + 178 10D 0 0.00000 0.00000 -0.00108 0.00000 0.01307 + 179 10D+1 -0.01104 0.01406 0.00000 -0.02373 0.00000 + 180 10D-1 0.00000 0.00000 -0.01636 0.00000 0.00286 + 181 10D+2 0.00000 0.00000 0.00069 0.00000 0.01291 + 182 10D-2 0.00826 -0.01532 0.00000 0.00151 0.00000 + 183 11D 0 0.00000 0.00000 0.07637 0.00000 -0.04019 + 184 11D+1 0.19004 -0.12145 0.00000 0.16125 0.00000 + 185 11D-1 0.00000 0.00000 -0.01996 0.00000 0.01491 + 186 11D+2 0.00000 0.00000 0.16276 0.00000 -0.01133 + 187 11D-2 -0.04141 0.12078 0.00000 -0.04075 0.00000 + 188 12D 0 0.00000 0.00000 0.96621 0.00000 0.08906 + 189 12D+1 1.34090 -1.35061 0.00000 0.26073 0.00000 + 190 12D-1 0.00000 0.00000 0.41310 0.00000 -0.44873 + 191 12D+2 0.00000 0.00000 -0.00208 0.00000 -0.14270 + 192 12D-2 1.01053 1.07863 0.00000 0.26960 0.00000 + 193 13F 0 0.00000 0.00000 0.00385 0.00000 0.00617 + 194 13F+1 0.01582 -0.01499 0.00000 0.00557 0.00000 + 195 13F-1 0.00000 0.00000 0.00350 0.00000 -0.04009 + 196 13F+2 0.00000 0.00000 -0.01125 0.00000 0.01637 + 197 13F-2 -0.01746 -0.00223 0.00000 0.03002 0.00000 + 198 13F+3 -0.02157 -0.01387 0.00000 -0.01477 0.00000 + 199 13F-3 0.00000 0.00000 -0.00448 0.00000 0.00323 + 200 14F 0 0.00000 0.00000 -0.23708 0.00000 -0.01450 + 201 14F+1 -0.65836 0.47682 0.00000 -0.08234 0.00000 + 202 14F-1 0.00000 0.00000 -0.77368 0.00000 -0.08311 + 203 14F+2 0.00000 0.00000 0.40717 0.00000 0.01423 + 204 14F-2 -0.57201 0.19395 0.00000 -0.42959 0.00000 + 205 14F+3 0.87881 0.34731 0.00000 0.30188 0.00000 + 206 14F-3 0.00000 0.00000 -0.23378 0.00000 -0.39028 + 207 4 H 1S 0.00000 0.00000 0.00993 0.00000 0.00876 + 208 2S 0.00000 0.00000 0.31680 0.00000 -0.30535 + 209 3S 0.00000 0.00000 -5.51319 0.00000 -4.87343 + 210 4S 0.00000 0.00000 -1.68742 0.00000 -2.96476 + 211 5S 0.00000 0.00000 -0.07823 0.00000 -0.02639 + 212 6PX 0.00013 0.01980 0.00000 0.00357 0.00000 + 213 6PY 0.00000 0.00000 0.01880 0.00000 -0.00661 + 214 6PZ 0.00000 0.00000 -0.00589 0.00000 -0.02422 + 215 7PX -0.04244 -0.15426 0.00000 -0.01210 0.00000 + 216 7PY 0.00000 0.00000 -0.19422 0.00000 -0.02852 + 217 7PZ 0.00000 0.00000 0.14084 0.00000 0.25876 + 218 8PX -0.87736 0.01790 0.00000 -0.06154 0.00000 + 219 8PY 0.00000 0.00000 -1.51754 0.00000 0.45752 + 220 8PZ 0.00000 0.00000 1.57209 0.00000 0.94490 + 221 9PX 3.30797 -0.42664 0.00000 -0.19657 0.00000 + 222 9PY 0.00000 0.00000 -0.45154 0.00000 0.28122 + 223 9PZ 0.00000 0.00000 -0.27035 0.00000 0.89204 + 224 10D 0 0.00000 0.00000 -0.00108 0.00000 0.01307 + 225 10D+1 0.01104 0.01406 0.00000 -0.02373 0.00000 + 226 10D-1 0.00000 0.00000 0.01636 0.00000 -0.00286 + 227 10D+2 0.00000 0.00000 0.00069 0.00000 0.01291 + 228 10D-2 0.00826 0.01532 0.00000 -0.00151 0.00000 + 229 11D 0 0.00000 0.00000 0.07637 0.00000 -0.04019 + 230 11D+1 -0.19004 -0.12145 0.00000 0.16125 0.00000 + 231 11D-1 0.00000 0.00000 0.01996 0.00000 -0.01491 + 232 11D+2 0.00000 0.00000 0.16276 0.00000 -0.01133 + 233 11D-2 -0.04141 -0.12078 0.00000 0.04075 0.00000 + 234 12D 0 0.00000 0.00000 0.96621 0.00000 0.08906 + 235 12D+1 -1.34090 -1.35061 0.00000 0.26073 0.00000 + 236 12D-1 0.00000 0.00000 -0.41310 0.00000 0.44873 + 237 12D+2 0.00000 0.00000 -0.00208 0.00000 -0.14270 + 238 12D-2 1.01053 -1.07863 0.00000 -0.26960 0.00000 + 239 13F 0 0.00000 0.00000 0.00385 0.00000 0.00617 + 240 13F+1 -0.01582 -0.01499 0.00000 0.00557 0.00000 + 241 13F-1 0.00000 0.00000 -0.00350 0.00000 0.04009 + 242 13F+2 0.00000 0.00000 -0.01125 0.00000 0.01637 + 243 13F-2 -0.01746 0.00223 0.00000 -0.03002 0.00000 + 244 13F+3 0.02157 -0.01387 0.00000 -0.01477 0.00000 + 245 13F-3 0.00000 0.00000 0.00448 0.00000 -0.00323 + 246 14F 0 0.00000 0.00000 -0.23708 0.00000 -0.01450 + 247 14F+1 0.65836 0.47682 0.00000 -0.08234 0.00000 + 248 14F-1 0.00000 0.00000 0.77368 0.00000 0.08311 + 249 14F+2 0.00000 0.00000 0.40717 0.00000 0.01423 + 250 14F-2 -0.57201 -0.19395 0.00000 0.42959 0.00000 + 251 14F+3 -0.87881 0.34731 0.00000 0.30188 0.00000 + 252 14F-3 0.00000 0.00000 0.23378 0.00000 0.39028 + 253 5 H 1S 0.00000 0.00000 0.00993 0.00000 0.00876 + 254 2S 0.00000 0.00000 0.31680 0.00000 -0.30535 + 255 3S 0.00000 0.00000 -5.51319 0.00000 -4.87343 + 256 4S 0.00000 0.00000 -1.68742 0.00000 -2.96476 + 257 5S 0.00000 0.00000 -0.07823 0.00000 -0.02639 + 258 6PX 0.00013 -0.01980 0.00000 0.00357 0.00000 + 259 6PY 0.00000 0.00000 -0.01880 0.00000 0.00661 + 260 6PZ 0.00000 0.00000 0.00589 0.00000 0.02422 + 261 7PX -0.04244 0.15426 0.00000 -0.01210 0.00000 + 262 7PY 0.00000 0.00000 0.19422 0.00000 0.02852 + 263 7PZ 0.00000 0.00000 -0.14084 0.00000 -0.25876 + 264 8PX -0.87736 -0.01790 0.00000 -0.06154 0.00000 + 265 8PY 0.00000 0.00000 1.51754 0.00000 -0.45752 + 266 8PZ 0.00000 0.00000 -1.57209 0.00000 -0.94490 + 267 9PX 3.30797 0.42664 0.00000 -0.19657 0.00000 + 268 9PY 0.00000 0.00000 0.45154 0.00000 -0.28122 + 269 9PZ 0.00000 0.00000 0.27035 0.00000 -0.89204 + 270 10D 0 0.00000 0.00000 -0.00108 0.00000 0.01307 + 271 10D+1 -0.01104 0.01406 0.00000 0.02373 0.00000 + 272 10D-1 0.00000 0.00000 0.01636 0.00000 -0.00286 + 273 10D+2 0.00000 0.00000 0.00069 0.00000 0.01291 + 274 10D-2 -0.00826 0.01532 0.00000 0.00151 0.00000 + 275 11D 0 0.00000 0.00000 0.07637 0.00000 -0.04019 + 276 11D+1 0.19004 -0.12145 0.00000 -0.16125 0.00000 + 277 11D-1 0.00000 0.00000 0.01996 0.00000 -0.01491 + 278 11D+2 0.00000 0.00000 0.16276 0.00000 -0.01133 + 279 11D-2 0.04141 -0.12078 0.00000 -0.04075 0.00000 + 280 12D 0 0.00000 0.00000 0.96621 0.00000 0.08906 + 281 12D+1 1.34090 -1.35061 0.00000 -0.26073 0.00000 + 282 12D-1 0.00000 0.00000 -0.41310 0.00000 0.44873 + 283 12D+2 0.00000 0.00000 -0.00208 0.00000 -0.14270 + 284 12D-2 -1.01053 -1.07863 0.00000 0.26960 0.00000 + 285 13F 0 0.00000 0.00000 -0.00385 0.00000 -0.00617 + 286 13F+1 -0.01582 0.01499 0.00000 0.00557 0.00000 + 287 13F-1 0.00000 0.00000 0.00350 0.00000 -0.04009 + 288 13F+2 0.00000 0.00000 0.01125 0.00000 -0.01637 + 289 13F-2 -0.01746 -0.00223 0.00000 -0.03002 0.00000 + 290 13F+3 0.02157 0.01387 0.00000 -0.01477 0.00000 + 291 13F-3 0.00000 0.00000 -0.00448 0.00000 0.00323 + 292 14F 0 0.00000 0.00000 0.23708 0.00000 0.01450 + 293 14F+1 0.65836 -0.47682 0.00000 -0.08234 0.00000 + 294 14F-1 0.00000 0.00000 -0.77368 0.00000 -0.08311 + 295 14F+2 0.00000 0.00000 -0.40717 0.00000 -0.01423 + 296 14F-2 -0.57201 0.19395 0.00000 0.42959 0.00000 + 297 14F+3 -0.87881 -0.34731 0.00000 0.30188 0.00000 + 298 14F-3 0.00000 0.00000 -0.23378 0.00000 -0.39028 + 299 6 H 1S 0.00000 0.00000 0.00993 0.00000 0.00876 + 300 2S 0.00000 0.00000 0.31680 0.00000 -0.30535 + 301 3S 0.00000 0.00000 -5.51319 0.00000 -4.87343 + 302 4S 0.00000 0.00000 -1.68742 0.00000 -2.96476 + 303 5S 0.00000 0.00000 -0.07823 0.00000 -0.02639 + 304 6PX -0.00013 -0.01980 0.00000 0.00357 0.00000 + 305 6PY 0.00000 0.00000 0.01880 0.00000 -0.00661 + 306 6PZ 0.00000 0.00000 0.00589 0.00000 0.02422 + 307 7PX 0.04244 0.15426 0.00000 -0.01210 0.00000 + 308 7PY 0.00000 0.00000 -0.19422 0.00000 -0.02852 + 309 7PZ 0.00000 0.00000 -0.14084 0.00000 -0.25876 + 310 8PX 0.87736 -0.01790 0.00000 -0.06154 0.00000 + 311 8PY 0.00000 0.00000 -1.51754 0.00000 0.45752 + 312 8PZ 0.00000 0.00000 -1.57209 0.00000 -0.94490 + 313 9PX -3.30797 0.42664 0.00000 -0.19657 0.00000 + 314 9PY 0.00000 0.00000 -0.45154 0.00000 0.28122 + 315 9PZ 0.00000 0.00000 0.27035 0.00000 -0.89204 + 316 10D 0 0.00000 0.00000 -0.00108 0.00000 0.01307 + 317 10D+1 0.01104 0.01406 0.00000 0.02373 0.00000 + 318 10D-1 0.00000 0.00000 -0.01636 0.00000 0.00286 + 319 10D+2 0.00000 0.00000 0.00069 0.00000 0.01291 + 320 10D-2 -0.00826 -0.01532 0.00000 -0.00151 0.00000 + 321 11D 0 0.00000 0.00000 0.07637 0.00000 -0.04019 + 322 11D+1 -0.19004 -0.12145 0.00000 -0.16125 0.00000 + 323 11D-1 0.00000 0.00000 -0.01996 0.00000 0.01491 + 324 11D+2 0.00000 0.00000 0.16276 0.00000 -0.01133 + 325 11D-2 0.04141 0.12078 0.00000 0.04075 0.00000 + 326 12D 0 0.00000 0.00000 0.96621 0.00000 0.08906 + 327 12D+1 -1.34090 -1.35061 0.00000 -0.26073 0.00000 + 328 12D-1 0.00000 0.00000 0.41310 0.00000 -0.44873 + 329 12D+2 0.00000 0.00000 -0.00208 0.00000 -0.14270 + 330 12D-2 -1.01053 1.07863 0.00000 -0.26960 0.00000 + 331 13F 0 0.00000 0.00000 -0.00385 0.00000 -0.00617 + 332 13F+1 0.01582 0.01499 0.00000 0.00557 0.00000 + 333 13F-1 0.00000 0.00000 -0.00350 0.00000 0.04009 + 334 13F+2 0.00000 0.00000 0.01125 0.00000 -0.01637 + 335 13F-2 -0.01746 0.00223 0.00000 0.03002 0.00000 + 336 13F+3 -0.02157 0.01387 0.00000 -0.01477 0.00000 + 337 13F-3 0.00000 0.00000 0.00448 0.00000 -0.00323 + 338 14F 0 0.00000 0.00000 0.23708 0.00000 0.01450 + 339 14F+1 -0.65836 -0.47682 0.00000 -0.08234 0.00000 + 340 14F-1 0.00000 0.00000 0.77368 0.00000 0.08311 + 341 14F+2 0.00000 0.00000 -0.40717 0.00000 -0.01423 + 342 14F-2 -0.57201 -0.19395 0.00000 -0.42959 0.00000 + 343 14F+3 0.87881 -0.34731 0.00000 0.30188 0.00000 + 344 14F-3 0.00000 0.00000 0.23378 0.00000 0.39028 + 151 152 153 154 155 + (B3G)--V (B1G)--V (B1U)--V (B2U)--V (B3U)--V + Eigenvalues -- 2.37546 2.38684 2.38792 2.39986 2.41311 + 1 1 C 1S 0.00000 0.00000 -0.00692 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.02917 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.05754 0.00000 0.00000 + 4 4S 0.00000 0.00000 -18.03977 0.00000 0.00000 + 5 5S 0.00000 0.00000 -11.56000 0.00000 0.00000 + 6 6S 0.00000 0.00000 -9.25612 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.06678 + 8 7PY -0.10130 0.00000 0.00000 0.09682 0.00000 + 9 7PZ 0.00000 0.00000 -0.10937 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.35463 + 11 8PY 0.07396 0.00000 0.00000 1.17988 0.00000 + 12 8PZ 0.00000 0.00000 -0.55488 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 -1.80975 + 14 9PY -1.50003 0.00000 0.00000 -10.89997 0.00000 + 15 9PZ 0.00000 0.00000 22.64132 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 1.38285 + 17 10PY 43.40510 0.00000 0.00000 -19.01777 0.00000 + 18 10PZ 0.00000 0.00000 7.79838 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.09772 + 20 11PY -2.25289 0.00000 0.00000 -0.65343 0.00000 + 21 11PZ 0.00000 0.00000 2.35602 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.10348 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.04334 + 24 12D-1 0.01515 0.00000 0.00000 0.04554 0.00000 + 25 12D+2 0.00000 0.00000 0.01576 0.00000 0.00000 + 26 12D-2 0.00000 0.05585 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -1.30627 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.93660 + 29 13D-1 -0.04429 0.00000 0.00000 0.29435 0.00000 + 30 13D+2 0.00000 0.00000 -0.22885 0.00000 0.00000 + 31 13D-2 0.00000 -0.90543 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -10.05315 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.43746 + 34 14D-1 10.94762 0.00000 0.00000 -9.47096 0.00000 + 35 14D+2 0.00000 0.00000 -5.11594 0.00000 0.00000 + 36 14D-2 0.00000 0.77819 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -2.89676 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.23075 + 39 15D-1 3.59171 0.00000 0.00000 -6.24626 0.00000 + 40 15D+2 0.00000 0.00000 -1.50989 0.00000 0.00000 + 41 15D-2 0.00000 -1.22642 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.02788 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01952 + 44 16F-1 0.02104 0.00000 0.00000 -0.01433 0.00000 + 45 16F+2 0.00000 0.00000 -0.01174 0.00000 0.00000 + 46 16F-2 0.00000 0.00051 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00429 + 48 16F-3 -0.00846 0.00000 0.00000 0.01959 0.00000 + 49 17F 0 0.00000 0.00000 0.99643 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.01905 + 51 17F-1 -0.88565 0.00000 0.00000 -0.25872 0.00000 + 52 17F+2 0.00000 0.00000 -0.00364 0.00000 0.00000 + 53 17F-2 0.00000 -0.11027 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.11371 + 55 17F-3 0.29606 0.00000 0.00000 0.09564 0.00000 + 56 18F 0 0.00000 0.00000 5.32865 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 3.02532 + 58 18F-1 2.23532 0.00000 0.00000 -0.23669 0.00000 + 59 18F+2 0.00000 0.00000 2.80813 0.00000 0.00000 + 60 18F-2 0.00000 2.24875 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 1.32917 + 62 18F-3 -4.00840 0.00000 0.00000 1.15806 0.00000 + 63 19G 0 0.00000 0.00000 -0.06400 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.02984 + 65 19G-1 0.06459 0.00000 0.00000 0.04350 0.00000 + 66 19G+2 0.00000 0.00000 -0.04181 0.00000 0.00000 + 67 19G-2 0.00000 0.01283 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.03604 + 69 19G-3 0.03642 0.00000 0.00000 0.03444 0.00000 + 70 19G+4 0.00000 0.00000 0.03565 0.00000 0.00000 + 71 19G-4 0.00000 -0.04543 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.86430 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.53803 + 74 20G-1 0.00983 0.00000 0.00000 -0.49857 0.00000 + 75 20G+2 0.00000 0.00000 -0.77380 0.00000 0.00000 + 76 20G-2 0.00000 0.04418 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.04149 + 78 20G-3 -0.22980 0.00000 0.00000 0.27714 0.00000 + 79 20G+4 0.00000 0.00000 -0.53510 0.00000 0.00000 + 80 20G-4 0.00000 0.16578 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00692 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.02917 0.00000 0.00000 + 83 3S 0.00000 0.00000 -1.05754 0.00000 0.00000 + 84 4S 0.00000 0.00000 18.03977 0.00000 0.00000 + 85 5S 0.00000 0.00000 11.56000 0.00000 0.00000 + 86 6S 0.00000 0.00000 9.25612 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.06678 + 88 7PY 0.10130 0.00000 0.00000 0.09682 0.00000 + 89 7PZ 0.00000 0.00000 -0.10937 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.35463 + 91 8PY -0.07396 0.00000 0.00000 1.17988 0.00000 + 92 8PZ 0.00000 0.00000 -0.55488 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 -1.80975 + 94 9PY 1.50003 0.00000 0.00000 -10.89997 0.00000 + 95 9PZ 0.00000 0.00000 22.64132 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 1.38285 + 97 10PY -43.40510 0.00000 0.00000 -19.01777 0.00000 + 98 10PZ 0.00000 0.00000 7.79838 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.09772 + 100 11PY 2.25289 0.00000 0.00000 -0.65343 0.00000 + 101 11PZ 0.00000 0.00000 2.35602 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.10348 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.04334 + 104 12D-1 0.01515 0.00000 0.00000 -0.04554 0.00000 + 105 12D+2 0.00000 0.00000 -0.01576 0.00000 0.00000 + 106 12D-2 0.00000 0.05585 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 1.30627 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 -0.93660 + 109 13D-1 -0.04429 0.00000 0.00000 -0.29435 0.00000 + 110 13D+2 0.00000 0.00000 0.22885 0.00000 0.00000 + 111 13D-2 0.00000 -0.90543 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 10.05315 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.43746 + 114 14D-1 10.94762 0.00000 0.00000 9.47096 0.00000 + 115 14D+2 0.00000 0.00000 5.11594 0.00000 0.00000 + 116 14D-2 0.00000 0.77819 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 2.89676 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -0.23075 + 119 15D-1 3.59171 0.00000 0.00000 6.24626 0.00000 + 120 15D+2 0.00000 0.00000 1.50989 0.00000 0.00000 + 121 15D-2 0.00000 -1.22642 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.02788 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01952 + 124 16F-1 -0.02104 0.00000 0.00000 -0.01433 0.00000 + 125 16F+2 0.00000 0.00000 -0.01174 0.00000 0.00000 + 126 16F-2 0.00000 -0.00051 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00429 + 128 16F-3 0.00846 0.00000 0.00000 0.01959 0.00000 + 129 17F 0 0.00000 0.00000 0.99643 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 -0.01905 + 131 17F-1 0.88565 0.00000 0.00000 -0.25872 0.00000 + 132 17F+2 0.00000 0.00000 -0.00364 0.00000 0.00000 + 133 17F-2 0.00000 0.11027 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.11371 + 135 17F-3 -0.29606 0.00000 0.00000 0.09564 0.00000 + 136 18F 0 0.00000 0.00000 5.32865 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 3.02532 + 138 18F-1 -2.23532 0.00000 0.00000 -0.23669 0.00000 + 139 18F+2 0.00000 0.00000 2.80813 0.00000 0.00000 + 140 18F-2 0.00000 -2.24875 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 1.32917 + 142 18F-3 4.00840 0.00000 0.00000 1.15806 0.00000 + 143 19G 0 0.00000 0.00000 0.06400 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 -0.02984 + 145 19G-1 0.06459 0.00000 0.00000 -0.04350 0.00000 + 146 19G+2 0.00000 0.00000 0.04181 0.00000 0.00000 + 147 19G-2 0.00000 0.01283 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 -0.03604 + 149 19G-3 0.03642 0.00000 0.00000 -0.03444 0.00000 + 150 19G+4 0.00000 0.00000 -0.03565 0.00000 0.00000 + 151 19G-4 0.00000 -0.04543 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.86430 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.53803 + 154 20G-1 0.00983 0.00000 0.00000 0.49857 0.00000 + 155 20G+2 0.00000 0.00000 0.77380 0.00000 0.00000 + 156 20G-2 0.00000 0.04418 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.04149 + 158 20G-3 -0.22980 0.00000 0.00000 -0.27714 0.00000 + 159 20G+4 0.00000 0.00000 0.53510 0.00000 0.00000 + 160 20G-4 0.00000 0.16578 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00754 0.00000 0.00089 -0.03805 0.00000 + 162 2S -0.09504 0.00000 -0.30053 0.45634 0.00000 + 163 3S -11.72401 0.00000 -6.18088 14.59676 0.00000 + 164 4S -42.00986 0.00000 -3.18893 19.20652 0.00000 + 165 5S 0.74068 0.00000 -0.91070 0.62605 0.00000 + 166 6PX 0.00000 0.03054 0.00000 0.00000 -0.01041 + 167 6PY -0.00305 0.00000 -0.02296 0.03819 0.00000 + 168 6PZ -0.01065 0.00000 0.02950 0.02059 0.00000 + 169 7PX 0.00000 -0.26829 0.00000 0.00000 0.09867 + 170 7PY -0.14880 0.00000 0.32582 -0.53730 0.00000 + 171 7PZ 0.01739 0.00000 -0.24631 -0.28588 0.00000 + 172 8PX 0.00000 -0.10754 0.00000 0.00000 0.27960 + 173 8PY 1.24595 0.00000 3.06290 -2.66168 0.00000 + 174 8PZ -1.11499 0.00000 2.37310 0.08688 0.00000 + 175 9PX 0.00000 1.83007 0.00000 0.00000 -0.56204 + 176 9PY 6.77046 0.00000 -0.49989 -2.81043 0.00000 + 177 9PZ 4.70477 0.00000 1.35218 1.48345 0.00000 + 178 10D 0 0.00008 0.00000 -0.00520 -0.00722 0.00000 + 179 10D+1 0.00000 -0.01354 0.00000 0.00000 0.00623 + 180 10D-1 0.01686 0.00000 -0.00028 0.02524 0.00000 + 181 10D+2 -0.01984 0.00000 0.00543 0.00826 0.00000 + 182 10D-2 0.00000 -0.00772 0.00000 0.00000 0.00305 + 183 11D 0 -0.05120 0.00000 0.29401 0.08249 0.00000 + 184 11D+1 0.00000 0.11140 0.00000 0.00000 -0.07517 + 185 11D-1 -0.07942 0.00000 -0.05377 -0.16083 0.00000 + 186 11D+2 0.08522 0.00000 0.11611 -0.21593 0.00000 + 187 11D-2 0.00000 0.07032 0.00000 0.00000 -0.06850 + 188 12D 0 -0.05443 0.00000 -0.47935 -0.97355 0.00000 + 189 12D+1 0.00000 -1.72370 0.00000 0.00000 -0.99949 + 190 12D-1 -0.42385 0.00000 0.05767 -1.05664 0.00000 + 191 12D+2 0.70289 0.00000 -0.11765 0.22394 0.00000 + 192 12D-2 0.00000 -0.76028 0.00000 0.00000 1.24742 + 193 13F 0 -0.00425 0.00000 0.00577 -0.02269 0.00000 + 194 13F+1 0.00000 -0.01220 0.00000 0.00000 -0.00303 + 195 13F-1 -0.00233 0.00000 -0.01802 -0.00456 0.00000 + 196 13F+2 0.03365 0.00000 -0.02228 -0.02807 0.00000 + 197 13F-2 0.00000 0.00126 0.00000 0.00000 -0.00097 + 198 13F+3 0.00000 0.00164 0.00000 0.00000 -0.02238 + 199 13F-3 0.00514 0.00000 0.00359 -0.00806 0.00000 + 200 14F 0 -0.20855 0.00000 -0.46890 0.00592 0.00000 + 201 14F+1 0.00000 0.55160 0.00000 0.00000 0.26566 + 202 14F-1 0.36025 0.00000 0.54361 0.18752 0.00000 + 203 14F+2 -1.07096 0.00000 0.37464 -0.07596 0.00000 + 204 14F-2 0.00000 0.51960 0.00000 0.00000 -0.05487 + 205 14F+3 0.00000 -0.47829 0.00000 0.00000 0.60951 + 206 14F-3 -0.27592 0.00000 0.24895 -0.08068 0.00000 + 207 4 H 1S 0.00754 0.00000 0.00089 0.03805 0.00000 + 208 2S 0.09504 0.00000 -0.30053 -0.45634 0.00000 + 209 3S 11.72401 0.00000 -6.18088 -14.59676 0.00000 + 210 4S 42.00986 0.00000 -3.18893 -19.20652 0.00000 + 211 5S -0.74068 0.00000 -0.91070 -0.62605 0.00000 + 212 6PX 0.00000 -0.03054 0.00000 0.00000 -0.01041 + 213 6PY -0.00305 0.00000 0.02296 0.03819 0.00000 + 214 6PZ 0.01065 0.00000 0.02950 -0.02059 0.00000 + 215 7PX 0.00000 0.26829 0.00000 0.00000 0.09867 + 216 7PY -0.14880 0.00000 -0.32582 -0.53730 0.00000 + 217 7PZ -0.01739 0.00000 -0.24631 0.28588 0.00000 + 218 8PX 0.00000 0.10754 0.00000 0.00000 0.27960 + 219 8PY 1.24595 0.00000 -3.06290 -2.66168 0.00000 + 220 8PZ 1.11499 0.00000 2.37310 -0.08688 0.00000 + 221 9PX 0.00000 -1.83007 0.00000 0.00000 -0.56204 + 222 9PY 6.77046 0.00000 0.49989 -2.81043 0.00000 + 223 9PZ -4.70477 0.00000 1.35218 -1.48345 0.00000 + 224 10D 0 -0.00008 0.00000 -0.00520 0.00722 0.00000 + 225 10D+1 0.00000 0.01354 0.00000 0.00000 0.00623 + 226 10D-1 0.01686 0.00000 0.00028 0.02524 0.00000 + 227 10D+2 0.01984 0.00000 0.00543 -0.00826 0.00000 + 228 10D-2 0.00000 -0.00772 0.00000 0.00000 -0.00305 + 229 11D 0 0.05120 0.00000 0.29401 -0.08249 0.00000 + 230 11D+1 0.00000 -0.11140 0.00000 0.00000 -0.07517 + 231 11D-1 -0.07942 0.00000 0.05377 -0.16083 0.00000 + 232 11D+2 -0.08522 0.00000 0.11611 0.21593 0.00000 + 233 11D-2 0.00000 0.07032 0.00000 0.00000 0.06850 + 234 12D 0 0.05443 0.00000 -0.47935 0.97355 0.00000 + 235 12D+1 0.00000 1.72370 0.00000 0.00000 -0.99949 + 236 12D-1 -0.42385 0.00000 -0.05767 -1.05664 0.00000 + 237 12D+2 -0.70289 0.00000 -0.11765 -0.22394 0.00000 + 238 12D-2 0.00000 -0.76028 0.00000 0.00000 -1.24742 + 239 13F 0 0.00425 0.00000 0.00577 0.02269 0.00000 + 240 13F+1 0.00000 0.01220 0.00000 0.00000 -0.00303 + 241 13F-1 -0.00233 0.00000 0.01802 -0.00456 0.00000 + 242 13F+2 -0.03365 0.00000 -0.02228 0.02807 0.00000 + 243 13F-2 0.00000 0.00126 0.00000 0.00000 0.00097 + 244 13F+3 0.00000 -0.00164 0.00000 0.00000 -0.02238 + 245 13F-3 0.00514 0.00000 -0.00359 -0.00806 0.00000 + 246 14F 0 0.20855 0.00000 -0.46890 -0.00592 0.00000 + 247 14F+1 0.00000 -0.55160 0.00000 0.00000 0.26566 + 248 14F-1 0.36025 0.00000 -0.54361 0.18752 0.00000 + 249 14F+2 1.07096 0.00000 0.37464 0.07596 0.00000 + 250 14F-2 0.00000 0.51960 0.00000 0.00000 0.05487 + 251 14F+3 0.00000 0.47829 0.00000 0.00000 0.60951 + 252 14F-3 -0.27592 0.00000 -0.24895 -0.08068 0.00000 + 253 5 H 1S 0.00754 0.00000 -0.00089 -0.03805 0.00000 + 254 2S 0.09504 0.00000 0.30053 0.45634 0.00000 + 255 3S 11.72401 0.00000 6.18088 14.59676 0.00000 + 256 4S 42.00986 0.00000 3.18893 19.20652 0.00000 + 257 5S -0.74068 0.00000 0.91070 0.62605 0.00000 + 258 6PX 0.00000 0.03054 0.00000 0.00000 -0.01041 + 259 6PY 0.00305 0.00000 0.02296 0.03819 0.00000 + 260 6PZ -0.01065 0.00000 0.02950 -0.02059 0.00000 + 261 7PX 0.00000 -0.26829 0.00000 0.00000 0.09867 + 262 7PY 0.14880 0.00000 -0.32582 -0.53730 0.00000 + 263 7PZ 0.01739 0.00000 -0.24631 0.28588 0.00000 + 264 8PX 0.00000 -0.10754 0.00000 0.00000 0.27960 + 265 8PY -1.24595 0.00000 -3.06290 -2.66168 0.00000 + 266 8PZ -1.11499 0.00000 2.37310 -0.08688 0.00000 + 267 9PX 0.00000 1.83007 0.00000 0.00000 -0.56204 + 268 9PY -6.77046 0.00000 0.49989 -2.81043 0.00000 + 269 9PZ 4.70477 0.00000 1.35218 -1.48345 0.00000 + 270 10D 0 -0.00008 0.00000 0.00520 -0.00722 0.00000 + 271 10D+1 0.00000 0.01354 0.00000 0.00000 -0.00623 + 272 10D-1 0.01686 0.00000 -0.00028 -0.02524 0.00000 + 273 10D+2 0.01984 0.00000 -0.00543 0.00826 0.00000 + 274 10D-2 0.00000 -0.00772 0.00000 0.00000 0.00305 + 275 11D 0 0.05120 0.00000 -0.29401 0.08249 0.00000 + 276 11D+1 0.00000 -0.11140 0.00000 0.00000 0.07517 + 277 11D-1 -0.07942 0.00000 -0.05377 0.16083 0.00000 + 278 11D+2 -0.08522 0.00000 -0.11611 -0.21593 0.00000 + 279 11D-2 0.00000 0.07032 0.00000 0.00000 -0.06850 + 280 12D 0 0.05443 0.00000 0.47935 -0.97355 0.00000 + 281 12D+1 0.00000 1.72370 0.00000 0.00000 0.99949 + 282 12D-1 -0.42385 0.00000 0.05767 1.05664 0.00000 + 283 12D+2 -0.70289 0.00000 0.11765 0.22394 0.00000 + 284 12D-2 0.00000 -0.76028 0.00000 0.00000 1.24742 + 285 13F 0 -0.00425 0.00000 0.00577 0.02269 0.00000 + 286 13F+1 0.00000 -0.01220 0.00000 0.00000 -0.00303 + 287 13F-1 0.00233 0.00000 0.01802 -0.00456 0.00000 + 288 13F+2 0.03365 0.00000 -0.02228 0.02807 0.00000 + 289 13F-2 0.00000 -0.00126 0.00000 0.00000 0.00097 + 290 13F+3 0.00000 0.00164 0.00000 0.00000 -0.02238 + 291 13F-3 -0.00514 0.00000 -0.00359 -0.00806 0.00000 + 292 14F 0 -0.20855 0.00000 -0.46890 -0.00592 0.00000 + 293 14F+1 0.00000 0.55160 0.00000 0.00000 0.26566 + 294 14F-1 -0.36025 0.00000 -0.54361 0.18752 0.00000 + 295 14F+2 -1.07096 0.00000 0.37464 0.07596 0.00000 + 296 14F-2 0.00000 -0.51960 0.00000 0.00000 0.05487 + 297 14F+3 0.00000 -0.47829 0.00000 0.00000 0.60951 + 298 14F-3 0.27592 0.00000 -0.24895 -0.08068 0.00000 + 299 6 H 1S -0.00754 0.00000 -0.00089 0.03805 0.00000 + 300 2S -0.09504 0.00000 0.30053 -0.45634 0.00000 + 301 3S -11.72401 0.00000 6.18088 -14.59676 0.00000 + 302 4S -42.00986 0.00000 3.18893 -19.20652 0.00000 + 303 5S 0.74068 0.00000 0.91070 -0.62605 0.00000 + 304 6PX 0.00000 -0.03054 0.00000 0.00000 -0.01041 + 305 6PY 0.00305 0.00000 -0.02296 0.03819 0.00000 + 306 6PZ 0.01065 0.00000 0.02950 0.02059 0.00000 + 307 7PX 0.00000 0.26829 0.00000 0.00000 0.09867 + 308 7PY 0.14880 0.00000 0.32582 -0.53730 0.00000 + 309 7PZ -0.01739 0.00000 -0.24631 -0.28588 0.00000 + 310 8PX 0.00000 0.10754 0.00000 0.00000 0.27960 + 311 8PY -1.24595 0.00000 3.06290 -2.66168 0.00000 + 312 8PZ 1.11499 0.00000 2.37310 0.08688 0.00000 + 313 9PX 0.00000 -1.83007 0.00000 0.00000 -0.56204 + 314 9PY -6.77046 0.00000 -0.49989 -2.81043 0.00000 + 315 9PZ -4.70477 0.00000 1.35218 1.48345 0.00000 + 316 10D 0 0.00008 0.00000 0.00520 0.00722 0.00000 + 317 10D+1 0.00000 -0.01354 0.00000 0.00000 -0.00623 + 318 10D-1 0.01686 0.00000 0.00028 -0.02524 0.00000 + 319 10D+2 -0.01984 0.00000 -0.00543 -0.00826 0.00000 + 320 10D-2 0.00000 -0.00772 0.00000 0.00000 -0.00305 + 321 11D 0 -0.05120 0.00000 -0.29401 -0.08249 0.00000 + 322 11D+1 0.00000 0.11140 0.00000 0.00000 0.07517 + 323 11D-1 -0.07942 0.00000 0.05377 0.16083 0.00000 + 324 11D+2 0.08522 0.00000 -0.11611 0.21593 0.00000 + 325 11D-2 0.00000 0.07032 0.00000 0.00000 0.06850 + 326 12D 0 -0.05443 0.00000 0.47935 0.97355 0.00000 + 327 12D+1 0.00000 -1.72370 0.00000 0.00000 0.99949 + 328 12D-1 -0.42385 0.00000 -0.05767 1.05664 0.00000 + 329 12D+2 0.70289 0.00000 0.11765 -0.22394 0.00000 + 330 12D-2 0.00000 -0.76028 0.00000 0.00000 -1.24742 + 331 13F 0 0.00425 0.00000 0.00577 -0.02269 0.00000 + 332 13F+1 0.00000 0.01220 0.00000 0.00000 -0.00303 + 333 13F-1 0.00233 0.00000 -0.01802 -0.00456 0.00000 + 334 13F+2 -0.03365 0.00000 -0.02228 -0.02807 0.00000 + 335 13F-2 0.00000 -0.00126 0.00000 0.00000 -0.00097 + 336 13F+3 0.00000 -0.00164 0.00000 0.00000 -0.02238 + 337 13F-3 -0.00514 0.00000 0.00359 -0.00806 0.00000 + 338 14F 0 0.20855 0.00000 -0.46890 0.00592 0.00000 + 339 14F+1 0.00000 -0.55160 0.00000 0.00000 0.26566 + 340 14F-1 -0.36025 0.00000 0.54361 0.18752 0.00000 + 341 14F+2 1.07096 0.00000 0.37464 -0.07596 0.00000 + 342 14F-2 0.00000 -0.51960 0.00000 0.00000 -0.05487 + 343 14F+3 0.00000 0.47829 0.00000 0.00000 0.60951 + 344 14F-3 0.27592 0.00000 0.24895 -0.08068 0.00000 + 156 157 158 159 160 + (B1G)--V (B2G)--V (B2U)--V (B1U)--V (B3U)--V + Eigenvalues -- 2.43387 2.44049 2.44721 2.45106 2.48290 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.03072 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00527 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.99018 0.00000 + 4 4S 0.00000 0.00000 0.00000 -9.92138 0.00000 + 5 5S 0.00000 0.00000 0.00000 51.55309 0.00000 + 6 6S 0.00000 0.00000 0.00000 17.97240 0.00000 + 7 7PX 0.00000 -0.09660 0.00000 0.00000 -0.03711 + 8 7PY 0.00000 0.00000 -0.03251 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00073 0.00000 + 10 8PX 0.00000 -1.06382 0.00000 0.00000 0.07135 + 11 8PY 0.00000 0.00000 0.13974 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.14597 0.00000 + 13 9PX 0.00000 4.02841 0.00000 0.00000 -0.27399 + 14 9PY 0.00000 0.00000 2.27309 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -1.93623 0.00000 + 16 10PX 0.00000 7.95210 0.00000 0.00000 1.61477 + 17 10PY 0.00000 0.00000 -2.52447 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -15.21228 0.00000 + 19 11PX 0.00000 0.54348 0.00000 0.00000 0.01077 + 20 11PY 0.00000 0.00000 -0.11216 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -3.08127 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.03468 0.00000 + 23 12D+1 0.00000 0.07402 0.00000 0.00000 -0.00494 + 24 12D-1 0.00000 0.00000 -0.00035 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.02280 0.00000 + 26 12D-2 0.00177 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.06789 0.00000 + 28 13D+1 0.00000 -0.58223 0.00000 0.00000 0.23435 + 29 13D-1 0.00000 0.00000 -0.18136 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.27782 0.00000 + 31 13D-2 0.09702 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 4.87440 0.00000 + 33 14D+1 0.00000 -3.77192 0.00000 0.00000 0.40163 + 34 14D-1 0.00000 0.00000 2.77864 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -3.12986 0.00000 + 36 14D-2 0.84849 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 3.20615 0.00000 + 38 15D+1 0.00000 -2.46600 0.00000 0.00000 0.27474 + 39 15D-1 0.00000 0.00000 2.20855 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.12521 0.00000 + 41 15D-2 0.11879 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.04732 0.00000 + 43 16F+1 0.00000 -0.00638 0.00000 0.00000 -0.00442 + 44 16F-1 0.00000 0.00000 -0.00530 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 -0.03327 0.00000 + 46 16F-2 -0.00708 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 -0.02405 0.00000 0.00000 0.03293 + 48 16F-3 0.00000 0.00000 0.02240 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.42778 0.00000 + 50 17F+1 0.00000 0.80057 0.00000 0.00000 0.14363 + 51 17F-1 0.00000 0.00000 0.77731 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.84045 0.00000 + 53 17F-2 0.20213 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.28004 0.00000 0.00000 -0.59863 + 55 17F-3 0.00000 0.00000 -0.06072 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 3.54373 0.00000 + 57 18F+1 0.00000 1.32499 0.00000 0.00000 1.38333 + 58 18F-1 0.00000 0.00000 -0.90926 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 1.37397 0.00000 + 60 18F-2 0.19967 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -2.38870 0.00000 0.00000 0.17425 + 62 18F-3 0.00000 0.00000 0.75419 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.07946 0.00000 + 64 19G+1 0.00000 -0.01801 0.00000 0.00000 -0.06687 + 65 19G-1 0.00000 0.00000 0.02481 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 -0.01946 0.00000 + 67 19G-2 0.00578 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 -0.01284 0.00000 0.00000 -0.04107 + 69 19G-3 0.00000 0.00000 -0.08809 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 -0.00056 0.00000 + 71 19G-4 -0.09962 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -1.51269 0.00000 + 73 20G+1 0.00000 -0.60741 0.00000 0.00000 0.61360 + 74 20G-1 0.00000 0.00000 0.58794 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -1.71116 0.00000 + 76 20G-2 -0.05957 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 -0.30676 0.00000 0.00000 0.16058 + 78 20G-3 0.00000 0.00000 0.60078 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 -0.19704 0.00000 + 80 20G-4 0.62591 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.03072 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00527 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.99018 0.00000 + 84 4S 0.00000 0.00000 0.00000 9.92138 0.00000 + 85 5S 0.00000 0.00000 0.00000 -51.55309 0.00000 + 86 6S 0.00000 0.00000 0.00000 -17.97240 0.00000 + 87 7PX 0.00000 0.09660 0.00000 0.00000 -0.03711 + 88 7PY 0.00000 0.00000 -0.03251 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00073 0.00000 + 90 8PX 0.00000 1.06382 0.00000 0.00000 0.07135 + 91 8PY 0.00000 0.00000 0.13974 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.14597 0.00000 + 93 9PX 0.00000 -4.02841 0.00000 0.00000 -0.27399 + 94 9PY 0.00000 0.00000 2.27309 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 -1.93623 0.00000 + 96 10PX 0.00000 -7.95210 0.00000 0.00000 1.61477 + 97 10PY 0.00000 0.00000 -2.52447 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -15.21228 0.00000 + 99 11PX 0.00000 -0.54348 0.00000 0.00000 0.01077 + 100 11PY 0.00000 0.00000 -0.11216 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -3.08127 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.03468 0.00000 + 103 12D+1 0.00000 0.07402 0.00000 0.00000 0.00494 + 104 12D-1 0.00000 0.00000 0.00035 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.02280 0.00000 + 106 12D-2 0.00177 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -0.06789 0.00000 + 108 13D+1 0.00000 -0.58223 0.00000 0.00000 -0.23435 + 109 13D-1 0.00000 0.00000 0.18136 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 -0.27782 0.00000 + 111 13D-2 0.09702 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 -4.87440 0.00000 + 113 14D+1 0.00000 -3.77192 0.00000 0.00000 -0.40163 + 114 14D-1 0.00000 0.00000 -2.77864 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 3.12986 0.00000 + 116 14D-2 0.84849 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 -3.20615 0.00000 + 118 15D+1 0.00000 -2.46600 0.00000 0.00000 -0.27474 + 119 15D-1 0.00000 0.00000 -2.20855 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.12521 0.00000 + 121 15D-2 0.11879 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 -0.04732 0.00000 + 123 16F+1 0.00000 0.00638 0.00000 0.00000 -0.00442 + 124 16F-1 0.00000 0.00000 -0.00530 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 -0.03327 0.00000 + 126 16F-2 0.00708 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.02405 0.00000 0.00000 0.03293 + 128 16F-3 0.00000 0.00000 0.02240 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.42778 0.00000 + 130 17F+1 0.00000 -0.80057 0.00000 0.00000 0.14363 + 131 17F-1 0.00000 0.00000 0.77731 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.84045 0.00000 + 133 17F-2 -0.20213 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.28004 0.00000 0.00000 -0.59863 + 135 17F-3 0.00000 0.00000 -0.06072 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 3.54373 0.00000 + 137 18F+1 0.00000 -1.32499 0.00000 0.00000 1.38333 + 138 18F-1 0.00000 0.00000 -0.90926 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 1.37397 0.00000 + 140 18F-2 -0.19967 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 2.38870 0.00000 0.00000 0.17425 + 142 18F-3 0.00000 0.00000 0.75419 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.07946 0.00000 + 144 19G+1 0.00000 -0.01801 0.00000 0.00000 0.06687 + 145 19G-1 0.00000 0.00000 -0.02481 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.01946 0.00000 + 147 19G-2 0.00578 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 -0.01284 0.00000 0.00000 0.04107 + 149 19G-3 0.00000 0.00000 0.08809 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00056 0.00000 + 151 19G-4 -0.09962 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 1.51269 0.00000 + 153 20G+1 0.00000 -0.60741 0.00000 0.00000 -0.61360 + 154 20G-1 0.00000 0.00000 -0.58794 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 1.71116 0.00000 + 156 20G-2 -0.05957 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 -0.30676 0.00000 0.00000 -0.16058 + 158 20G-3 0.00000 0.00000 -0.60078 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.19704 0.00000 + 160 20G-4 0.62591 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00895 0.02538 0.00000 + 162 2S 0.00000 0.00000 0.04734 -0.31251 0.00000 + 163 3S 0.00000 0.00000 -1.95715 -0.19840 0.00000 + 164 4S 0.00000 0.00000 2.39671 0.30741 0.00000 + 165 5S 0.00000 0.00000 0.10719 0.89871 0.00000 + 166 6PX -0.02322 0.01107 0.00000 0.00000 -0.02739 + 167 6PY 0.00000 0.00000 -0.02082 -0.03292 0.00000 + 168 6PZ 0.00000 0.00000 0.02750 0.03545 0.00000 + 169 7PX 0.21129 -0.13102 0.00000 0.00000 0.22499 + 170 7PY 0.00000 0.00000 0.16898 0.36319 0.00000 + 171 7PZ 0.00000 0.00000 -0.21832 -0.39920 0.00000 + 172 8PX -0.48039 -0.99883 0.00000 0.00000 -0.81036 + 173 8PY 0.00000 0.00000 1.52615 0.20616 0.00000 + 174 8PZ 0.00000 0.00000 -0.51212 -3.32940 0.00000 + 175 9PX -0.17665 0.78608 0.00000 0.00000 -0.49942 + 176 9PY 0.00000 0.00000 -0.23987 -0.13767 0.00000 + 177 9PZ 0.00000 0.00000 -1.70040 -1.95707 0.00000 + 178 10D 0 0.00000 0.00000 -0.01538 0.00641 0.00000 + 179 10D+1 -0.00566 -0.00197 0.00000 0.00000 0.00640 + 180 10D-1 0.00000 0.00000 -0.00492 -0.02005 0.00000 + 181 10D+2 0.00000 0.00000 -0.00650 -0.00458 0.00000 + 182 10D-2 0.01488 -0.00059 0.00000 0.00000 0.01264 + 183 11D 0 0.00000 0.00000 0.32191 0.25004 0.00000 + 184 11D+1 0.04358 0.06109 0.00000 0.00000 -0.00043 + 185 11D-1 0.00000 0.00000 0.14024 0.38724 0.00000 + 186 11D+2 0.00000 0.00000 0.26326 0.10548 0.00000 + 187 11D-2 -0.07863 0.08256 0.00000 0.00000 -0.02315 + 188 12D 0 0.00000 0.00000 0.73316 -0.30083 0.00000 + 189 12D+1 0.26408 -0.50709 0.00000 0.00000 -0.35307 + 190 12D-1 0.00000 0.00000 -0.58392 2.16721 0.00000 + 191 12D+2 0.00000 0.00000 -0.11840 0.10032 0.00000 + 192 12D-2 -0.06964 -1.11826 0.00000 0.00000 0.51000 + 193 13F 0 0.00000 0.00000 0.01317 -0.00994 0.00000 + 194 13F+1 0.00164 0.00682 0.00000 0.00000 0.00462 + 195 13F-1 0.00000 0.00000 -0.01919 -0.01501 0.00000 + 196 13F+2 0.00000 0.00000 0.02365 -0.01254 0.00000 + 197 13F-2 -0.00155 -0.01946 0.00000 0.00000 -0.03060 + 198 13F+3 0.04165 0.01334 0.00000 0.00000 0.01875 + 199 13F-3 0.00000 0.00000 -0.01513 0.00814 0.00000 + 200 14F 0 0.00000 0.00000 -0.10746 0.38518 0.00000 + 201 14F+1 0.01865 0.13174 0.00000 0.00000 -0.29886 + 202 14F-1 0.00000 0.00000 -0.04556 0.12927 0.00000 + 203 14F+2 0.00000 0.00000 -0.47255 0.20005 0.00000 + 204 14F-2 -0.33721 0.58761 0.00000 0.00000 0.39162 + 205 14F+3 -0.58172 -0.49183 0.00000 0.00000 0.08571 + 206 14F-3 0.00000 0.00000 0.04469 -0.02090 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00895 0.02538 0.00000 + 208 2S 0.00000 0.00000 -0.04734 -0.31251 0.00000 + 209 3S 0.00000 0.00000 1.95715 -0.19840 0.00000 + 210 4S 0.00000 0.00000 -2.39671 0.30741 0.00000 + 211 5S 0.00000 0.00000 -0.10719 0.89871 0.00000 + 212 6PX 0.02322 0.01107 0.00000 0.00000 -0.02739 + 213 6PY 0.00000 0.00000 -0.02082 0.03292 0.00000 + 214 6PZ 0.00000 0.00000 -0.02750 0.03545 0.00000 + 215 7PX -0.21129 -0.13102 0.00000 0.00000 0.22499 + 216 7PY 0.00000 0.00000 0.16898 -0.36319 0.00000 + 217 7PZ 0.00000 0.00000 0.21832 -0.39920 0.00000 + 218 8PX 0.48039 -0.99883 0.00000 0.00000 -0.81036 + 219 8PY 0.00000 0.00000 1.52615 -0.20616 0.00000 + 220 8PZ 0.00000 0.00000 0.51212 -3.32940 0.00000 + 221 9PX 0.17665 0.78608 0.00000 0.00000 -0.49942 + 222 9PY 0.00000 0.00000 -0.23987 0.13767 0.00000 + 223 9PZ 0.00000 0.00000 1.70040 -1.95707 0.00000 + 224 10D 0 0.00000 0.00000 0.01538 0.00641 0.00000 + 225 10D+1 0.00566 -0.00197 0.00000 0.00000 0.00640 + 226 10D-1 0.00000 0.00000 -0.00492 0.02005 0.00000 + 227 10D+2 0.00000 0.00000 0.00650 -0.00458 0.00000 + 228 10D-2 0.01488 0.00059 0.00000 0.00000 -0.01264 + 229 11D 0 0.00000 0.00000 -0.32191 0.25004 0.00000 + 230 11D+1 -0.04358 0.06109 0.00000 0.00000 -0.00043 + 231 11D-1 0.00000 0.00000 0.14024 -0.38724 0.00000 + 232 11D+2 0.00000 0.00000 -0.26326 0.10548 0.00000 + 233 11D-2 -0.07863 -0.08256 0.00000 0.00000 0.02315 + 234 12D 0 0.00000 0.00000 -0.73316 -0.30083 0.00000 + 235 12D+1 -0.26408 -0.50709 0.00000 0.00000 -0.35307 + 236 12D-1 0.00000 0.00000 -0.58392 -2.16721 0.00000 + 237 12D+2 0.00000 0.00000 0.11840 0.10032 0.00000 + 238 12D-2 -0.06964 1.11826 0.00000 0.00000 -0.51000 + 239 13F 0 0.00000 0.00000 -0.01317 -0.00994 0.00000 + 240 13F+1 -0.00164 0.00682 0.00000 0.00000 0.00462 + 241 13F-1 0.00000 0.00000 -0.01919 0.01501 0.00000 + 242 13F+2 0.00000 0.00000 -0.02365 -0.01254 0.00000 + 243 13F-2 -0.00155 0.01946 0.00000 0.00000 0.03060 + 244 13F+3 -0.04165 0.01334 0.00000 0.00000 0.01875 + 245 13F-3 0.00000 0.00000 -0.01513 -0.00814 0.00000 + 246 14F 0 0.00000 0.00000 0.10746 0.38518 0.00000 + 247 14F+1 -0.01865 0.13174 0.00000 0.00000 -0.29886 + 248 14F-1 0.00000 0.00000 -0.04556 -0.12927 0.00000 + 249 14F+2 0.00000 0.00000 0.47255 0.20005 0.00000 + 250 14F-2 -0.33721 -0.58761 0.00000 0.00000 -0.39162 + 251 14F+3 0.58172 -0.49183 0.00000 0.00000 0.08571 + 252 14F-3 0.00000 0.00000 0.04469 0.02090 0.00000 + 253 5 H 1S 0.00000 0.00000 -0.00895 -0.02538 0.00000 + 254 2S 0.00000 0.00000 0.04734 0.31251 0.00000 + 255 3S 0.00000 0.00000 -1.95715 0.19840 0.00000 + 256 4S 0.00000 0.00000 2.39671 -0.30741 0.00000 + 257 5S 0.00000 0.00000 0.10719 -0.89871 0.00000 + 258 6PX -0.02322 -0.01107 0.00000 0.00000 -0.02739 + 259 6PY 0.00000 0.00000 -0.02082 0.03292 0.00000 + 260 6PZ 0.00000 0.00000 -0.02750 0.03545 0.00000 + 261 7PX 0.21129 0.13102 0.00000 0.00000 0.22499 + 262 7PY 0.00000 0.00000 0.16898 -0.36319 0.00000 + 263 7PZ 0.00000 0.00000 0.21832 -0.39920 0.00000 + 264 8PX -0.48039 0.99883 0.00000 0.00000 -0.81036 + 265 8PY 0.00000 0.00000 1.52615 -0.20616 0.00000 + 266 8PZ 0.00000 0.00000 0.51212 -3.32940 0.00000 + 267 9PX -0.17665 -0.78608 0.00000 0.00000 -0.49942 + 268 9PY 0.00000 0.00000 -0.23987 0.13767 0.00000 + 269 9PZ 0.00000 0.00000 1.70040 -1.95707 0.00000 + 270 10D 0 0.00000 0.00000 -0.01538 -0.00641 0.00000 + 271 10D+1 0.00566 -0.00197 0.00000 0.00000 -0.00640 + 272 10D-1 0.00000 0.00000 0.00492 -0.02005 0.00000 + 273 10D+2 0.00000 0.00000 -0.00650 0.00458 0.00000 + 274 10D-2 0.01488 0.00059 0.00000 0.00000 0.01264 + 275 11D 0 0.00000 0.00000 0.32191 -0.25004 0.00000 + 276 11D+1 -0.04358 0.06109 0.00000 0.00000 0.00043 + 277 11D-1 0.00000 0.00000 -0.14024 0.38724 0.00000 + 278 11D+2 0.00000 0.00000 0.26326 -0.10548 0.00000 + 279 11D-2 -0.07863 -0.08256 0.00000 0.00000 -0.02315 + 280 12D 0 0.00000 0.00000 0.73316 0.30083 0.00000 + 281 12D+1 -0.26408 -0.50709 0.00000 0.00000 0.35307 + 282 12D-1 0.00000 0.00000 0.58392 2.16721 0.00000 + 283 12D+2 0.00000 0.00000 -0.11840 -0.10032 0.00000 + 284 12D-2 -0.06964 1.11826 0.00000 0.00000 0.51000 + 285 13F 0 0.00000 0.00000 -0.01317 -0.00994 0.00000 + 286 13F+1 0.00164 -0.00682 0.00000 0.00000 0.00462 + 287 13F-1 0.00000 0.00000 -0.01919 0.01501 0.00000 + 288 13F+2 0.00000 0.00000 -0.02365 -0.01254 0.00000 + 289 13F-2 0.00155 -0.01946 0.00000 0.00000 0.03060 + 290 13F+3 0.04165 -0.01334 0.00000 0.00000 0.01875 + 291 13F-3 0.00000 0.00000 -0.01513 -0.00814 0.00000 + 292 14F 0 0.00000 0.00000 0.10746 0.38518 0.00000 + 293 14F+1 0.01865 -0.13174 0.00000 0.00000 -0.29886 + 294 14F-1 0.00000 0.00000 -0.04556 -0.12927 0.00000 + 295 14F+2 0.00000 0.00000 0.47255 0.20005 0.00000 + 296 14F-2 0.33721 0.58761 0.00000 0.00000 -0.39162 + 297 14F+3 -0.58172 0.49183 0.00000 0.00000 0.08571 + 298 14F-3 0.00000 0.00000 0.04469 0.02090 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00895 -0.02538 0.00000 + 300 2S 0.00000 0.00000 -0.04734 0.31251 0.00000 + 301 3S 0.00000 0.00000 1.95715 0.19840 0.00000 + 302 4S 0.00000 0.00000 -2.39671 -0.30741 0.00000 + 303 5S 0.00000 0.00000 -0.10719 -0.89871 0.00000 + 304 6PX 0.02322 -0.01107 0.00000 0.00000 -0.02739 + 305 6PY 0.00000 0.00000 -0.02082 -0.03292 0.00000 + 306 6PZ 0.00000 0.00000 0.02750 0.03545 0.00000 + 307 7PX -0.21129 0.13102 0.00000 0.00000 0.22499 + 308 7PY 0.00000 0.00000 0.16898 0.36319 0.00000 + 309 7PZ 0.00000 0.00000 -0.21832 -0.39920 0.00000 + 310 8PX 0.48039 0.99883 0.00000 0.00000 -0.81036 + 311 8PY 0.00000 0.00000 1.52615 0.20616 0.00000 + 312 8PZ 0.00000 0.00000 -0.51212 -3.32940 0.00000 + 313 9PX 0.17665 -0.78608 0.00000 0.00000 -0.49942 + 314 9PY 0.00000 0.00000 -0.23987 -0.13767 0.00000 + 315 9PZ 0.00000 0.00000 -1.70040 -1.95707 0.00000 + 316 10D 0 0.00000 0.00000 0.01538 -0.00641 0.00000 + 317 10D+1 -0.00566 -0.00197 0.00000 0.00000 -0.00640 + 318 10D-1 0.00000 0.00000 0.00492 0.02005 0.00000 + 319 10D+2 0.00000 0.00000 0.00650 0.00458 0.00000 + 320 10D-2 0.01488 -0.00059 0.00000 0.00000 -0.01264 + 321 11D 0 0.00000 0.00000 -0.32191 -0.25004 0.00000 + 322 11D+1 0.04358 0.06109 0.00000 0.00000 0.00043 + 323 11D-1 0.00000 0.00000 -0.14024 -0.38724 0.00000 + 324 11D+2 0.00000 0.00000 -0.26326 -0.10548 0.00000 + 325 11D-2 -0.07863 0.08256 0.00000 0.00000 0.02315 + 326 12D 0 0.00000 0.00000 -0.73316 0.30083 0.00000 + 327 12D+1 0.26408 -0.50709 0.00000 0.00000 0.35307 + 328 12D-1 0.00000 0.00000 0.58392 -2.16721 0.00000 + 329 12D+2 0.00000 0.00000 0.11840 -0.10032 0.00000 + 330 12D-2 -0.06964 -1.11826 0.00000 0.00000 -0.51000 + 331 13F 0 0.00000 0.00000 0.01317 -0.00994 0.00000 + 332 13F+1 -0.00164 -0.00682 0.00000 0.00000 0.00462 + 333 13F-1 0.00000 0.00000 -0.01919 -0.01501 0.00000 + 334 13F+2 0.00000 0.00000 0.02365 -0.01254 0.00000 + 335 13F-2 0.00155 0.01946 0.00000 0.00000 -0.03060 + 336 13F+3 -0.04165 -0.01334 0.00000 0.00000 0.01875 + 337 13F-3 0.00000 0.00000 -0.01513 0.00814 0.00000 + 338 14F 0 0.00000 0.00000 -0.10746 0.38518 0.00000 + 339 14F+1 -0.01865 -0.13174 0.00000 0.00000 -0.29886 + 340 14F-1 0.00000 0.00000 -0.04556 0.12927 0.00000 + 341 14F+2 0.00000 0.00000 -0.47255 0.20005 0.00000 + 342 14F-2 0.33721 -0.58761 0.00000 0.00000 0.39162 + 343 14F+3 0.58172 0.49183 0.00000 0.00000 0.08571 + 344 14F-3 0.00000 0.00000 0.04469 -0.02090 0.00000 + 161 162 163 164 165 + (AU)--V (B3G)--V (AG)--V (B1U)--V (AU)--V + Eigenvalues -- 2.52579 2.52595 2.52982 2.57567 2.64917 + 1 1 C 1S 0.00000 0.00000 0.01466 0.02372 0.00000 + 2 2S 0.00000 0.00000 -0.07932 -0.07406 0.00000 + 3 3S 0.00000 0.00000 0.17431 -2.61132 0.00000 + 4 4S 0.00000 0.00000 -15.61109 31.42790 0.00000 + 5 5S 0.00000 0.00000 31.16421 17.25475 0.00000 + 6 6S 0.00000 0.00000 1.56435 6.84176 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.03022 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.02687 -0.07151 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.57863 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.36824 0.27467 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -2.51940 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -2.80290 -27.05975 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -9.54793 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 3.66387 22.99727 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.43798 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -0.07414 -0.83471 0.00000 + 22 12D 0 0.00000 0.00000 0.03454 -0.02020 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 -0.03124 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.01086 0.06497 0.00000 + 26 12D-2 -0.01340 0.00000 0.00000 0.00000 -0.01855 + 27 13D 0 0.00000 0.00000 -0.84048 0.38683 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.99596 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.40130 -1.09456 0.00000 + 31 13D-2 -0.45818 0.00000 0.00000 0.00000 -0.21377 + 32 14D 0 0.00000 0.00000 5.47311 15.70580 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 34.17461 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -4.24468 11.57457 0.00000 + 36 14D-2 5.00057 0.00000 0.00000 0.00000 9.11023 + 37 15D 0 0.00000 0.00000 -2.73059 -1.20637 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 -0.36159 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -2.25771 -0.45243 0.00000 + 41 15D-2 2.59959 0.00000 0.00000 0.00000 4.64913 + 42 16F 0 0.00000 0.00000 0.03403 -0.04005 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.03171 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.03382 -0.06343 0.00000 + 46 16F-2 0.02937 0.00000 0.00000 0.00000 0.02748 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 -0.00192 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.53553 -1.16996 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 -1.79697 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -0.47839 -0.44092 0.00000 + 53 17F-2 -0.28937 0.00000 0.00000 0.00000 -0.37132 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 -0.26461 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -3.66768 -6.90185 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 4.51428 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 -3.84823 -9.75918 0.00000 + 60 18F-2 -3.93004 0.00000 0.00000 0.00000 -4.36343 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.98785 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.06607 -0.00420 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.02608 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.01394 -0.02992 0.00000 + 67 19G-2 0.01842 0.00000 0.00000 0.00000 -0.06500 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 -0.01481 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.04069 -0.01583 0.00000 + 71 19G-4 0.01539 0.00000 0.00000 0.00000 -0.04318 + 72 20G 0 0.00000 0.00000 -0.19092 0.48049 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 2.50222 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.30717 0.62410 0.00000 + 76 20G-2 0.54009 0.00000 0.00000 0.00000 1.30204 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.68147 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 -0.09257 0.32224 0.00000 + 80 20G-4 -0.27828 0.00000 0.00000 0.00000 0.15716 + 81 2 C 1S 0.00000 0.00000 0.01466 -0.02372 0.00000 + 82 2S 0.00000 0.00000 -0.07932 0.07406 0.00000 + 83 3S 0.00000 0.00000 0.17431 2.61132 0.00000 + 84 4S 0.00000 0.00000 -15.61109 -31.42790 0.00000 + 85 5S 0.00000 0.00000 31.16421 -17.25475 0.00000 + 86 6S 0.00000 0.00000 1.56435 -6.84176 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.03022 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.02687 -0.07151 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -0.57863 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -0.36824 0.27467 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 2.51940 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 2.80290 -27.05975 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 9.54793 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 -3.66387 22.99727 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 -0.43798 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.07414 -0.83471 0.00000 + 102 12D 0 0.00000 0.00000 0.03454 0.02020 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 -0.03124 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.01086 -0.06497 0.00000 + 106 12D-2 0.01340 0.00000 0.00000 0.00000 0.01855 + 107 13D 0 0.00000 0.00000 -0.84048 -0.38683 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.99596 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.40130 1.09456 0.00000 + 111 13D-2 0.45818 0.00000 0.00000 0.00000 0.21377 + 112 14D 0 0.00000 0.00000 5.47311 -15.70580 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 34.17461 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 -4.24468 -11.57457 0.00000 + 116 14D-2 -5.00057 0.00000 0.00000 0.00000 -9.11023 + 117 15D 0 0.00000 0.00000 -2.73059 1.20637 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 -0.36159 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 -2.25771 0.45243 0.00000 + 121 15D-2 -2.59959 0.00000 0.00000 0.00000 -4.64913 + 122 16F 0 0.00000 0.00000 -0.03403 -0.04005 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.03171 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 -0.03382 -0.06343 0.00000 + 126 16F-2 0.02937 0.00000 0.00000 0.00000 0.02748 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00192 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.53553 -1.16996 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 1.79697 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.47839 -0.44092 0.00000 + 133 17F-2 -0.28937 0.00000 0.00000 0.00000 -0.37132 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.26461 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 3.66768 -6.90185 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -4.51428 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 3.84823 -9.75918 0.00000 + 140 18F-2 -3.93004 0.00000 0.00000 0.00000 -4.36343 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 -0.98785 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.06607 0.00420 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.02608 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.01394 0.02992 0.00000 + 147 19G-2 -0.01842 0.00000 0.00000 0.00000 0.06500 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.01481 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.04069 0.01583 0.00000 + 151 19G-4 -0.01539 0.00000 0.00000 0.00000 0.04318 + 152 20G 0 0.00000 0.00000 -0.19092 -0.48049 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 2.50222 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 -0.30717 -0.62410 0.00000 + 156 20G-2 -0.54009 0.00000 0.00000 0.00000 -1.30204 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.68147 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.09257 -0.32224 0.00000 + 160 20G-4 0.27828 0.00000 0.00000 0.00000 -0.15716 + 161 3 H 1S 0.00000 -0.01397 0.00917 0.03670 0.00000 + 162 2S 0.00000 1.35031 -0.67488 0.63849 0.00000 + 163 3S 0.00000 -25.39442 -6.22683 -2.56315 0.00000 + 164 4S 0.00000 8.13372 -8.22781 -20.63364 0.00000 + 165 5S 0.00000 -0.14690 -0.11328 -0.05299 0.00000 + 166 6PX 0.04558 0.00000 0.00000 0.00000 0.00830 + 167 6PY 0.00000 -0.01547 -0.00286 -0.02593 0.00000 + 168 6PZ 0.00000 0.00193 -0.00524 -0.06375 0.00000 + 169 7PX -0.36557 0.00000 0.00000 0.00000 -0.05110 + 170 7PY 0.00000 -0.01819 0.18870 0.24111 0.00000 + 171 7PZ 0.00000 -0.21014 0.05277 0.58614 0.00000 + 172 8PX 0.22886 0.00000 0.00000 0.00000 -1.54375 + 173 8PY 0.00000 9.66563 -1.12687 -0.39607 0.00000 + 174 8PZ 0.00000 -4.03953 -1.91847 -4.53835 0.00000 + 175 9PX -1.61056 0.00000 0.00000 0.00000 -3.25820 + 176 9PY 0.00000 -1.56733 -0.77593 3.15857 0.00000 + 177 9PZ 0.00000 -0.81526 2.70914 3.21583 0.00000 + 178 10D 0 0.00000 0.00571 0.00899 -0.00749 0.00000 + 179 10D+1 -0.00357 0.00000 0.00000 0.00000 -0.01506 + 180 10D-1 0.00000 -0.01483 -0.00038 0.00699 0.00000 + 181 10D+2 0.00000 -0.00474 -0.00027 0.01324 0.00000 + 182 10D-2 -0.03655 0.00000 0.00000 0.00000 -0.00991 + 183 11D 0 0.00000 -0.04678 -0.10053 -0.00845 0.00000 + 184 11D+1 0.03040 0.00000 0.00000 0.00000 0.08247 + 185 11D-1 0.00000 0.11532 0.02349 -0.51324 0.00000 + 186 11D+2 0.00000 0.34839 -0.09316 0.11975 0.00000 + 187 11D-2 0.40073 0.00000 0.00000 0.00000 0.20249 + 188 12D 0 0.00000 -1.17068 -0.54765 -0.85658 0.00000 + 189 12D+1 0.99566 0.00000 0.00000 0.00000 1.89675 + 190 12D-1 0.00000 0.32825 -0.76420 -0.96412 0.00000 + 191 12D+2 0.00000 -0.45989 -0.89363 -0.71276 0.00000 + 192 12D-2 0.25334 0.00000 0.00000 0.00000 0.28985 + 193 13F 0 0.00000 -0.01679 0.00155 -0.03665 0.00000 + 194 13F+1 0.00136 0.00000 0.00000 0.00000 0.02012 + 195 13F-1 0.00000 0.00775 -0.00715 -0.00365 0.00000 + 196 13F+2 0.00000 0.00231 0.01721 -0.02271 0.00000 + 197 13F-2 0.01275 0.00000 0.00000 0.00000 0.02176 + 198 13F+3 -0.01370 0.00000 0.00000 0.00000 0.03359 + 199 13F-3 0.00000 -0.04479 0.02721 -0.03651 0.00000 + 200 14F 0 0.00000 1.54178 0.10605 0.39405 0.00000 + 201 14F+1 -0.01040 0.00000 0.00000 0.00000 -0.37652 + 202 14F-1 0.00000 0.75505 1.10266 1.10005 0.00000 + 203 14F+2 0.00000 -0.38491 -0.43025 -0.46998 0.00000 + 204 14F-2 -0.05122 0.00000 0.00000 0.00000 -0.29547 + 205 14F+3 0.48751 0.00000 0.00000 0.00000 -0.37039 + 206 14F-3 0.00000 0.71750 -0.04884 0.45252 0.00000 + 207 4 H 1S 0.00000 0.01397 0.00917 0.03670 0.00000 + 208 2S 0.00000 -1.35031 -0.67488 0.63849 0.00000 + 209 3S 0.00000 25.39442 -6.22683 -2.56315 0.00000 + 210 4S 0.00000 -8.13372 -8.22781 -20.63364 0.00000 + 211 5S 0.00000 0.14690 -0.11328 -0.05299 0.00000 + 212 6PX -0.04558 0.00000 0.00000 0.00000 -0.00830 + 213 6PY 0.00000 -0.01547 0.00286 0.02593 0.00000 + 214 6PZ 0.00000 -0.00193 -0.00524 -0.06375 0.00000 + 215 7PX 0.36557 0.00000 0.00000 0.00000 0.05110 + 216 7PY 0.00000 -0.01819 -0.18870 -0.24111 0.00000 + 217 7PZ 0.00000 0.21014 0.05277 0.58614 0.00000 + 218 8PX -0.22886 0.00000 0.00000 0.00000 1.54375 + 219 8PY 0.00000 9.66563 1.12687 0.39607 0.00000 + 220 8PZ 0.00000 4.03953 -1.91847 -4.53835 0.00000 + 221 9PX 1.61056 0.00000 0.00000 0.00000 3.25820 + 222 9PY 0.00000 -1.56733 0.77593 -3.15857 0.00000 + 223 9PZ 0.00000 0.81526 2.70914 3.21583 0.00000 + 224 10D 0 0.00000 -0.00571 0.00899 -0.00749 0.00000 + 225 10D+1 0.00357 0.00000 0.00000 0.00000 0.01506 + 226 10D-1 0.00000 -0.01483 0.00038 -0.00699 0.00000 + 227 10D+2 0.00000 0.00474 -0.00027 0.01324 0.00000 + 228 10D-2 -0.03655 0.00000 0.00000 0.00000 -0.00991 + 229 11D 0 0.00000 0.04678 -0.10053 -0.00845 0.00000 + 230 11D+1 -0.03040 0.00000 0.00000 0.00000 -0.08247 + 231 11D-1 0.00000 0.11532 -0.02349 0.51324 0.00000 + 232 11D+2 0.00000 -0.34839 -0.09316 0.11975 0.00000 + 233 11D-2 0.40073 0.00000 0.00000 0.00000 0.20249 + 234 12D 0 0.00000 1.17068 -0.54765 -0.85658 0.00000 + 235 12D+1 -0.99566 0.00000 0.00000 0.00000 -1.89675 + 236 12D-1 0.00000 0.32825 0.76420 0.96412 0.00000 + 237 12D+2 0.00000 0.45989 -0.89363 -0.71276 0.00000 + 238 12D-2 0.25334 0.00000 0.00000 0.00000 0.28985 + 239 13F 0 0.00000 0.01679 0.00155 -0.03665 0.00000 + 240 13F+1 -0.00136 0.00000 0.00000 0.00000 -0.02012 + 241 13F-1 0.00000 0.00775 0.00715 0.00365 0.00000 + 242 13F+2 0.00000 -0.00231 0.01721 -0.02271 0.00000 + 243 13F-2 0.01275 0.00000 0.00000 0.00000 0.02176 + 244 13F+3 0.01370 0.00000 0.00000 0.00000 -0.03359 + 245 13F-3 0.00000 -0.04479 -0.02721 0.03651 0.00000 + 246 14F 0 0.00000 -1.54178 0.10605 0.39405 0.00000 + 247 14F+1 0.01040 0.00000 0.00000 0.00000 0.37652 + 248 14F-1 0.00000 0.75505 -1.10266 -1.10005 0.00000 + 249 14F+2 0.00000 0.38491 -0.43025 -0.46998 0.00000 + 250 14F-2 -0.05122 0.00000 0.00000 0.00000 -0.29547 + 251 14F+3 -0.48751 0.00000 0.00000 0.00000 0.37039 + 252 14F-3 0.00000 0.71750 0.04884 -0.45252 0.00000 + 253 5 H 1S 0.00000 0.01397 0.00917 -0.03670 0.00000 + 254 2S 0.00000 -1.35031 -0.67488 -0.63849 0.00000 + 255 3S 0.00000 25.39442 -6.22683 2.56315 0.00000 + 256 4S 0.00000 -8.13372 -8.22781 20.63364 0.00000 + 257 5S 0.00000 0.14690 -0.11328 0.05299 0.00000 + 258 6PX -0.04558 0.00000 0.00000 0.00000 -0.00830 + 259 6PY 0.00000 0.01547 -0.00286 0.02593 0.00000 + 260 6PZ 0.00000 0.00193 0.00524 -0.06375 0.00000 + 261 7PX 0.36557 0.00000 0.00000 0.00000 0.05110 + 262 7PY 0.00000 0.01819 0.18870 -0.24111 0.00000 + 263 7PZ 0.00000 -0.21014 -0.05277 0.58614 0.00000 + 264 8PX -0.22886 0.00000 0.00000 0.00000 1.54375 + 265 8PY 0.00000 -9.66563 -1.12687 0.39607 0.00000 + 266 8PZ 0.00000 -4.03953 1.91847 -4.53835 0.00000 + 267 9PX 1.61056 0.00000 0.00000 0.00000 3.25820 + 268 9PY 0.00000 1.56733 -0.77593 -3.15857 0.00000 + 269 9PZ 0.00000 -0.81526 -2.70914 3.21583 0.00000 + 270 10D 0 0.00000 -0.00571 0.00899 0.00749 0.00000 + 271 10D+1 -0.00357 0.00000 0.00000 0.00000 -0.01506 + 272 10D-1 0.00000 -0.01483 0.00038 0.00699 0.00000 + 273 10D+2 0.00000 0.00474 -0.00027 -0.01324 0.00000 + 274 10D-2 0.03655 0.00000 0.00000 0.00000 0.00991 + 275 11D 0 0.00000 0.04678 -0.10053 0.00845 0.00000 + 276 11D+1 0.03040 0.00000 0.00000 0.00000 0.08247 + 277 11D-1 0.00000 0.11532 -0.02349 -0.51324 0.00000 + 278 11D+2 0.00000 -0.34839 -0.09316 -0.11975 0.00000 + 279 11D-2 -0.40073 0.00000 0.00000 0.00000 -0.20249 + 280 12D 0 0.00000 1.17068 -0.54765 0.85658 0.00000 + 281 12D+1 0.99566 0.00000 0.00000 0.00000 1.89675 + 282 12D-1 0.00000 0.32825 0.76420 -0.96412 0.00000 + 283 12D+2 0.00000 0.45989 -0.89363 0.71276 0.00000 + 284 12D-2 -0.25334 0.00000 0.00000 0.00000 -0.28985 + 285 13F 0 0.00000 -0.01679 -0.00155 -0.03665 0.00000 + 286 13F+1 -0.00136 0.00000 0.00000 0.00000 -0.02012 + 287 13F-1 0.00000 -0.00775 -0.00715 0.00365 0.00000 + 288 13F+2 0.00000 0.00231 -0.01721 -0.02271 0.00000 + 289 13F-2 0.01275 0.00000 0.00000 0.00000 0.02176 + 290 13F+3 0.01370 0.00000 0.00000 0.00000 -0.03359 + 291 13F-3 0.00000 0.04479 0.02721 0.03651 0.00000 + 292 14F 0 0.00000 1.54178 -0.10605 0.39405 0.00000 + 293 14F+1 0.01040 0.00000 0.00000 0.00000 0.37652 + 294 14F-1 0.00000 -0.75505 1.10266 -1.10005 0.00000 + 295 14F+2 0.00000 -0.38491 0.43025 -0.46998 0.00000 + 296 14F-2 -0.05122 0.00000 0.00000 0.00000 -0.29547 + 297 14F+3 -0.48751 0.00000 0.00000 0.00000 0.37039 + 298 14F-3 0.00000 -0.71750 -0.04884 -0.45252 0.00000 + 299 6 H 1S 0.00000 -0.01397 0.00917 -0.03670 0.00000 + 300 2S 0.00000 1.35031 -0.67488 -0.63849 0.00000 + 301 3S 0.00000 -25.39442 -6.22683 2.56315 0.00000 + 302 4S 0.00000 8.13372 -8.22781 20.63364 0.00000 + 303 5S 0.00000 -0.14690 -0.11328 0.05299 0.00000 + 304 6PX 0.04558 0.00000 0.00000 0.00000 0.00830 + 305 6PY 0.00000 0.01547 0.00286 -0.02593 0.00000 + 306 6PZ 0.00000 -0.00193 0.00524 -0.06375 0.00000 + 307 7PX -0.36557 0.00000 0.00000 0.00000 -0.05110 + 308 7PY 0.00000 0.01819 -0.18870 0.24111 0.00000 + 309 7PZ 0.00000 0.21014 -0.05277 0.58614 0.00000 + 310 8PX 0.22886 0.00000 0.00000 0.00000 -1.54375 + 311 8PY 0.00000 -9.66563 1.12687 -0.39607 0.00000 + 312 8PZ 0.00000 4.03953 1.91847 -4.53835 0.00000 + 313 9PX -1.61056 0.00000 0.00000 0.00000 -3.25820 + 314 9PY 0.00000 1.56733 0.77593 3.15857 0.00000 + 315 9PZ 0.00000 0.81526 -2.70914 3.21583 0.00000 + 316 10D 0 0.00000 0.00571 0.00899 0.00749 0.00000 + 317 10D+1 0.00357 0.00000 0.00000 0.00000 0.01506 + 318 10D-1 0.00000 -0.01483 -0.00038 -0.00699 0.00000 + 319 10D+2 0.00000 -0.00474 -0.00027 -0.01324 0.00000 + 320 10D-2 0.03655 0.00000 0.00000 0.00000 0.00991 + 321 11D 0 0.00000 -0.04678 -0.10053 0.00845 0.00000 + 322 11D+1 -0.03040 0.00000 0.00000 0.00000 -0.08247 + 323 11D-1 0.00000 0.11532 0.02349 0.51324 0.00000 + 324 11D+2 0.00000 0.34839 -0.09316 -0.11975 0.00000 + 325 11D-2 -0.40073 0.00000 0.00000 0.00000 -0.20249 + 326 12D 0 0.00000 -1.17068 -0.54765 0.85658 0.00000 + 327 12D+1 -0.99566 0.00000 0.00000 0.00000 -1.89675 + 328 12D-1 0.00000 0.32825 -0.76420 0.96412 0.00000 + 329 12D+2 0.00000 -0.45989 -0.89363 0.71276 0.00000 + 330 12D-2 -0.25334 0.00000 0.00000 0.00000 -0.28985 + 331 13F 0 0.00000 0.01679 -0.00155 -0.03665 0.00000 + 332 13F+1 0.00136 0.00000 0.00000 0.00000 0.02012 + 333 13F-1 0.00000 -0.00775 0.00715 -0.00365 0.00000 + 334 13F+2 0.00000 -0.00231 -0.01721 -0.02271 0.00000 + 335 13F-2 0.01275 0.00000 0.00000 0.00000 0.02176 + 336 13F+3 -0.01370 0.00000 0.00000 0.00000 0.03359 + 337 13F-3 0.00000 0.04479 -0.02721 -0.03651 0.00000 + 338 14F 0 0.00000 -1.54178 -0.10605 0.39405 0.00000 + 339 14F+1 -0.01040 0.00000 0.00000 0.00000 -0.37652 + 340 14F-1 0.00000 -0.75505 -1.10266 1.10005 0.00000 + 341 14F+2 0.00000 0.38491 0.43025 -0.46998 0.00000 + 342 14F-2 -0.05122 0.00000 0.00000 0.00000 -0.29547 + 343 14F+3 0.48751 0.00000 0.00000 0.00000 -0.37039 + 344 14F-3 0.00000 -0.71750 0.04884 0.45252 0.00000 + 166 167 168 169 170 + (B3U)--V (B1U)--V (AG)--V (B2U)--V (B3G)--V + Eigenvalues -- 2.65081 2.69336 2.69594 2.72196 2.72494 + 1 1 C 1S 0.00000 0.03085 0.00310 0.00000 0.00000 + 2 2S 0.00000 -0.10984 -0.09473 0.00000 0.00000 + 3 3S 0.00000 -1.28974 -1.75145 0.00000 0.00000 + 4 4S 0.00000 15.28926 4.76922 0.00000 0.00000 + 5 5S 0.00000 48.13401 25.95394 0.00000 0.00000 + 6 6S 0.00000 14.08770 2.52405 0.00000 0.00000 + 7 7PX -0.09339 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.14153 -0.04608 + 9 7PZ 0.00000 0.04375 0.00878 0.00000 0.00000 + 10 8PX -0.91984 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -0.37999 -1.27283 + 12 8PZ 0.00000 0.17665 -0.87490 0.00000 0.00000 + 13 9PX 6.30490 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -15.03674 23.27890 + 15 9PZ 0.00000 -13.06929 8.55080 0.00000 0.00000 + 16 10PX 2.97339 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -7.69140 11.56816 + 18 10PZ 0.00000 -14.89642 5.73563 0.00000 0.00000 + 19 11PX 0.08757 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.16054 -2.14155 + 21 11PZ 0.00000 -2.15365 0.44889 0.00000 0.00000 + 22 12D 0 0.00000 -0.04445 -0.02202 0.00000 0.00000 + 23 12D+1 -0.04214 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 -0.03867 0.03269 + 25 12D+2 0.00000 0.02764 0.02545 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.47430 0.15005 0.00000 0.00000 + 28 13D+1 0.37266 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 -0.45986 0.15828 + 30 13D+2 0.00000 0.08969 0.44908 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 8.80551 -1.80600 0.00000 0.00000 + 33 14D+1 2.73524 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 -8.29096 -19.27669 + 35 14D+2 0.00000 -0.56670 -5.56310 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 1.19425 -0.78272 0.00000 0.00000 + 38 15D+1 0.46359 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -0.96187 4.09669 + 40 15D+2 0.00000 -1.59472 -1.32798 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00047 0.01369 0.00000 0.00000 + 43 16F+1 -0.00401 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.05146 -0.02430 + 45 16F+2 0.00000 -0.02698 0.00457 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.01757 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.06533 -0.05091 + 49 17F 0 0.00000 -0.80130 -0.57924 0.00000 0.00000 + 50 17F+1 0.03047 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.64453 1.98497 + 52 17F+2 0.00000 0.39197 -1.08145 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 -1.27966 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.72229 -0.09537 + 56 18F 0 0.00000 -4.58585 -1.55397 0.00000 0.00000 + 57 18F+1 -0.58805 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -1.51952 1.89130 + 59 18F+2 0.00000 -1.93846 -1.13466 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 -1.04872 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.47482 1.15568 + 63 19G 0 0.00000 -0.03999 -0.05050 0.00000 0.00000 + 64 19G+1 -0.00012 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.04756 -0.12017 + 66 19G+2 0.00000 0.08178 -0.08125 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 -0.01040 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.01025 -0.12780 + 70 19G+4 0.00000 0.04863 -0.03534 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.42914 -0.63591 0.00000 0.00000 + 73 20G+1 -0.34099 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -1.97958 -1.05837 + 75 20G+2 0.00000 -1.71250 -0.38381 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 -1.00862 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 -0.58383 0.54445 + 79 20G+4 0.00000 -0.41793 0.55732 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.03085 0.00310 0.00000 0.00000 + 82 2S 0.00000 0.10984 -0.09473 0.00000 0.00000 + 83 3S 0.00000 1.28974 -1.75145 0.00000 0.00000 + 84 4S 0.00000 -15.28926 4.76922 0.00000 0.00000 + 85 5S 0.00000 -48.13401 25.95394 0.00000 0.00000 + 86 6S 0.00000 -14.08770 2.52405 0.00000 0.00000 + 87 7PX -0.09339 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.14153 0.04608 + 89 7PZ 0.00000 0.04375 -0.00878 0.00000 0.00000 + 90 8PX -0.91984 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.37999 1.27283 + 92 8PZ 0.00000 0.17665 0.87490 0.00000 0.00000 + 93 9PX 6.30490 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -15.03674 -23.27890 + 95 9PZ 0.00000 -13.06929 -8.55080 0.00000 0.00000 + 96 10PX 2.97339 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -7.69140 -11.56816 + 98 10PZ 0.00000 -14.89642 -5.73563 0.00000 0.00000 + 99 11PX 0.08757 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.16054 2.14155 + 101 11PZ 0.00000 -2.15365 -0.44889 0.00000 0.00000 + 102 12D 0 0.00000 0.04445 -0.02202 0.00000 0.00000 + 103 12D+1 0.04214 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.03867 0.03269 + 105 12D+2 0.00000 -0.02764 0.02545 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.47430 0.15005 0.00000 0.00000 + 108 13D+1 -0.37266 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.45986 0.15828 + 110 13D+2 0.00000 -0.08969 0.44908 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -8.80551 -1.80600 0.00000 0.00000 + 113 14D+1 -2.73524 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 8.29096 -19.27669 + 115 14D+2 0.00000 0.56670 -5.56310 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -1.19425 -0.78272 0.00000 0.00000 + 118 15D+1 -0.46359 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.96187 4.09669 + 120 15D+2 0.00000 1.59472 -1.32798 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00047 -0.01369 0.00000 0.00000 + 123 16F+1 -0.00401 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.05146 0.02430 + 125 16F+2 0.00000 -0.02698 -0.00457 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.01757 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.06533 0.05091 + 129 17F 0 0.00000 -0.80130 0.57924 0.00000 0.00000 + 130 17F+1 0.03047 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.64453 -1.98497 + 132 17F+2 0.00000 0.39197 1.08145 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 -1.27966 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 -0.72229 0.09537 + 136 18F 0 0.00000 -4.58585 1.55397 0.00000 0.00000 + 137 18F+1 -0.58805 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -1.51952 -1.89130 + 139 18F+2 0.00000 -1.93846 1.13466 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 -1.04872 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 -0.47482 -1.15568 + 143 19G 0 0.00000 0.03999 -0.05050 0.00000 0.00000 + 144 19G+1 0.00012 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.04756 -0.12017 + 146 19G+2 0.00000 -0.08178 -0.08125 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.01040 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.01025 -0.12780 + 150 19G+4 0.00000 -0.04863 -0.03534 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.42914 -0.63591 0.00000 0.00000 + 153 20G+1 0.34099 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 1.97958 -1.05837 + 155 20G+2 0.00000 1.71250 -0.38381 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 1.00862 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.58383 0.54445 + 159 20G+4 0.00000 0.41793 0.55732 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.01733 0.04744 0.01641 0.02841 + 162 2S 0.00000 -0.23023 -1.26825 -1.49531 -0.30714 + 163 3S 0.00000 -3.46414 -12.34132 18.52569 1.26120 + 164 4S 0.00000 -0.16895 -7.70475 10.69102 -21.28546 + 165 5S 0.00000 0.50977 -0.22828 0.34093 0.85838 + 166 6PX 0.01226 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 -0.03132 -0.04467 0.02850 -0.00689 + 168 6PZ 0.00000 -0.00002 -0.00483 -0.01445 -0.02189 + 169 7PX -0.07555 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.37434 0.77969 0.04449 0.37290 + 171 7PZ 0.00000 -0.03820 0.34330 0.37039 0.31453 + 172 8PX -3.98013 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 -0.54342 1.28289 -8.96555 2.15010 + 174 8PZ 0.00000 -2.51483 1.38492 -1.25191 4.04848 + 175 9PX -1.14913 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 -0.62977 0.31018 -2.57666 3.35439 + 177 9PZ 0.00000 -0.81986 0.49388 -0.77301 2.07378 + 178 10D 0 0.00000 0.00343 -0.00595 0.00821 0.01618 + 179 10D+1 -0.02414 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00193 -0.01503 -0.01409 -0.00857 + 181 10D+2 0.00000 0.00419 0.00938 0.02596 0.00339 + 182 10D-2 -0.03287 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.06981 0.28516 -0.31302 -0.10821 + 184 11D+1 0.50137 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 -0.05499 0.06011 0.18492 -0.35573 + 186 11D+2 0.00000 0.02533 0.15227 -0.71473 0.20109 + 187 11D-2 0.69483 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 1.60276 0.63357 -0.60347 -0.87545 + 189 12D+1 0.66687 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -0.56884 0.59994 0.44025 0.11625 + 191 12D+2 0.00000 -0.56379 -0.56030 -0.44294 0.13494 + 192 12D-2 0.70821 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.01248 -0.00337 0.01008 -0.02943 + 194 13F+1 -0.01847 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00078 -0.01893 0.00818 0.00521 + 196 13F+2 0.00000 0.00034 0.00935 0.04146 -0.03515 + 197 13F-2 -0.04628 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.03338 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00834 0.00243 0.05006 0.01732 + 200 14F 0 0.00000 -0.71958 -0.17436 -0.21066 0.59380 + 201 14F+1 0.16889 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.44092 -0.72934 -0.09847 -0.36124 + 203 14F+2 0.00000 -0.16579 0.12493 -0.24248 0.88893 + 204 14F-2 -0.14401 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 -0.06952 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.05616 0.13717 -0.38366 0.12643 + 207 4 H 1S 0.00000 0.01733 0.04744 -0.01641 -0.02841 + 208 2S 0.00000 -0.23023 -1.26825 1.49531 0.30714 + 209 3S 0.00000 -3.46414 -12.34132 -18.52569 -1.26120 + 210 4S 0.00000 -0.16895 -7.70475 -10.69102 21.28546 + 211 5S 0.00000 0.50977 -0.22828 -0.34093 -0.85838 + 212 6PX 0.01226 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.03132 0.04467 0.02850 -0.00689 + 214 6PZ 0.00000 -0.00002 -0.00483 0.01445 0.02189 + 215 7PX -0.07555 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 -0.37434 -0.77969 0.04449 0.37290 + 217 7PZ 0.00000 -0.03820 0.34330 -0.37039 -0.31453 + 218 8PX -3.98013 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.54342 -1.28289 -8.96555 2.15010 + 220 8PZ 0.00000 -2.51483 1.38492 1.25191 -4.04848 + 221 9PX -1.14913 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.62977 -0.31018 -2.57666 3.35439 + 223 9PZ 0.00000 -0.81986 0.49388 0.77301 -2.07378 + 224 10D 0 0.00000 0.00343 -0.00595 -0.00821 -0.01618 + 225 10D+1 -0.02414 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.00193 0.01503 -0.01409 -0.00857 + 227 10D+2 0.00000 0.00419 0.00938 -0.02596 -0.00339 + 228 10D-2 0.03287 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.06981 0.28516 0.31302 0.10821 + 230 11D+1 0.50137 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.05499 -0.06011 0.18492 -0.35573 + 232 11D+2 0.00000 0.02533 0.15227 0.71473 -0.20109 + 233 11D-2 -0.69483 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 1.60276 0.63357 0.60347 0.87545 + 235 12D+1 0.66687 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.56884 -0.59994 0.44025 0.11625 + 237 12D+2 0.00000 -0.56379 -0.56030 0.44294 -0.13494 + 238 12D-2 -0.70821 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.01248 -0.00337 -0.01008 0.02943 + 240 13F+1 -0.01847 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00078 0.01893 0.00818 0.00521 + 242 13F+2 0.00000 0.00034 0.00935 -0.04146 0.03515 + 243 13F-2 0.04628 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.03338 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 -0.00834 -0.00243 0.05006 0.01732 + 246 14F 0 0.00000 -0.71958 -0.17436 0.21066 -0.59380 + 247 14F+1 0.16889 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.44092 0.72934 -0.09847 -0.36124 + 249 14F+2 0.00000 -0.16579 0.12493 0.24248 -0.88893 + 250 14F-2 0.14401 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 -0.06952 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.05616 -0.13717 -0.38366 0.12643 + 253 5 H 1S 0.00000 -0.01733 0.04744 0.01641 -0.02841 + 254 2S 0.00000 0.23023 -1.26825 -1.49531 0.30714 + 255 3S 0.00000 3.46414 -12.34132 18.52569 -1.26120 + 256 4S 0.00000 0.16895 -7.70475 10.69102 21.28546 + 257 5S 0.00000 -0.50977 -0.22828 0.34093 -0.85838 + 258 6PX 0.01226 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.03132 -0.04467 0.02850 0.00689 + 260 6PZ 0.00000 -0.00002 0.00483 0.01445 -0.02189 + 261 7PX -0.07555 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 -0.37434 0.77969 0.04449 -0.37290 + 263 7PZ 0.00000 -0.03820 -0.34330 -0.37039 0.31453 + 264 8PX -3.98013 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.54342 1.28289 -8.96555 -2.15010 + 266 8PZ 0.00000 -2.51483 -1.38492 1.25191 4.04848 + 267 9PX -1.14913 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.62977 0.31018 -2.57666 -3.35439 + 269 9PZ 0.00000 -0.81986 -0.49388 0.77301 2.07378 + 270 10D 0 0.00000 -0.00343 -0.00595 0.00821 -0.01618 + 271 10D+1 0.02414 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00193 0.01503 0.01409 -0.00857 + 273 10D+2 0.00000 -0.00419 0.00938 0.02596 -0.00339 + 274 10D-2 -0.03287 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 -0.06981 0.28516 -0.31302 0.10821 + 276 11D+1 -0.50137 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 -0.05499 -0.06011 -0.18492 -0.35573 + 278 11D+2 0.00000 -0.02533 0.15227 -0.71473 -0.20109 + 279 11D-2 0.69483 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 -1.60276 0.63357 -0.60347 0.87545 + 281 12D+1 -0.66687 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.56884 -0.59994 -0.44025 0.11625 + 283 12D+2 0.00000 0.56379 -0.56030 -0.44294 -0.13494 + 284 12D-2 0.70821 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.01248 0.00337 -0.01008 -0.02943 + 286 13F+1 -0.01847 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 -0.00078 -0.01893 0.00818 -0.00521 + 288 13F+2 0.00000 0.00034 -0.00935 -0.04146 -0.03515 + 289 13F-2 0.04628 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.03338 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00834 0.00243 0.05006 -0.01732 + 292 14F 0 0.00000 -0.71958 0.17436 0.21066 0.59380 + 293 14F+1 0.16889 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 -0.44092 -0.72934 -0.09847 0.36124 + 295 14F+2 0.00000 -0.16579 -0.12493 0.24248 0.88893 + 296 14F-2 0.14401 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 -0.06952 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.05616 0.13717 -0.38366 -0.12643 + 299 6 H 1S 0.00000 -0.01733 0.04744 -0.01641 0.02841 + 300 2S 0.00000 0.23023 -1.26825 1.49531 -0.30714 + 301 3S 0.00000 3.46414 -12.34132 -18.52569 1.26120 + 302 4S 0.00000 0.16895 -7.70475 -10.69102 -21.28546 + 303 5S 0.00000 -0.50977 -0.22828 -0.34093 0.85838 + 304 6PX 0.01226 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 -0.03132 0.04467 0.02850 0.00689 + 306 6PZ 0.00000 -0.00002 0.00483 -0.01445 0.02189 + 307 7PX -0.07555 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.37434 -0.77969 0.04449 -0.37290 + 309 7PZ 0.00000 -0.03820 -0.34330 0.37039 -0.31453 + 310 8PX -3.98013 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 -0.54342 -1.28289 -8.96555 -2.15010 + 312 8PZ 0.00000 -2.51483 -1.38492 -1.25191 -4.04848 + 313 9PX -1.14913 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.62977 -0.31018 -2.57666 -3.35439 + 315 9PZ 0.00000 -0.81986 -0.49388 -0.77301 -2.07378 + 316 10D 0 0.00000 -0.00343 -0.00595 -0.00821 0.01618 + 317 10D+1 0.02414 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 -0.00193 -0.01503 0.01409 -0.00857 + 319 10D+2 0.00000 -0.00419 0.00938 -0.02596 0.00339 + 320 10D-2 0.03287 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 -0.06981 0.28516 0.31302 -0.10821 + 322 11D+1 -0.50137 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.05499 0.06011 -0.18492 -0.35573 + 324 11D+2 0.00000 -0.02533 0.15227 0.71473 0.20109 + 325 11D-2 -0.69483 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 -1.60276 0.63357 0.60347 -0.87545 + 327 12D+1 -0.66687 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.56884 0.59994 -0.44025 0.11625 + 329 12D+2 0.00000 0.56379 -0.56030 0.44294 0.13494 + 330 12D-2 -0.70821 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.01248 0.00337 0.01008 0.02943 + 332 13F+1 -0.01847 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00078 0.01893 0.00818 -0.00521 + 334 13F+2 0.00000 0.00034 -0.00935 0.04146 0.03515 + 335 13F-2 -0.04628 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.03338 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00834 -0.00243 0.05006 -0.01732 + 338 14F 0 0.00000 -0.71958 0.17436 -0.21066 -0.59380 + 339 14F+1 0.16889 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.44092 0.72934 -0.09847 0.36124 + 341 14F+2 0.00000 -0.16579 -0.12493 -0.24248 -0.88893 + 342 14F-2 -0.14401 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 -0.06952 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.05616 -0.13717 -0.38366 -0.12643 + 171 172 173 174 175 + (B2G)--V (B1G)--V (B3G)--V (AG)--V (AU)--V + Eigenvalues -- 2.80450 2.81110 2.85662 2.87638 2.89959 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.00822 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.00400 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.08674 0.00000 + 4 4S 0.00000 0.00000 0.00000 9.60509 0.00000 + 5 5S 0.00000 0.00000 0.00000 3.59151 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.05226 0.00000 + 7 7PX 0.00380 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 -0.04315 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 -0.10136 0.00000 + 10 8PX 0.15001 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.81421 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.26060 0.00000 + 13 9PX -3.83386 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 -4.71757 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 1.39568 0.00000 + 16 10PX -1.51810 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 -21.24673 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.34380 0.00000 + 19 11PX -0.02037 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 -1.71324 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.04959 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.02156 0.00000 + 23 12D+1 0.01280 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.06625 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.00258 0.00000 + 26 12D-2 0.00000 -0.01058 0.00000 0.00000 -0.05346 + 27 13D 0 0.00000 0.00000 0.00000 -0.10855 0.00000 + 28 13D+1 -0.16588 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.43220 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.11096 0.00000 + 31 13D-2 0.00000 -0.06294 0.00000 0.00000 0.49555 + 32 14D 0 0.00000 0.00000 0.00000 -3.52755 0.00000 + 33 14D+1 8.52659 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 -27.97891 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -2.15595 0.00000 + 36 14D-2 0.00000 5.25367 0.00000 0.00000 6.06866 + 37 15D 0 0.00000 0.00000 0.00000 -0.50412 0.00000 + 38 15D+1 0.74816 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 1.21324 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.16628 0.00000 + 41 15D-2 0.00000 0.06537 0.00000 0.00000 -0.97045 + 42 16F 0 0.00000 0.00000 0.00000 -0.03770 0.00000 + 43 16F+1 0.00470 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 -0.03197 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00634 0.00000 + 46 16F-2 0.00000 -0.04186 0.00000 0.00000 -0.01069 + 47 16F+3 0.03569 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 -0.03152 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.07640 0.00000 + 50 17F+1 -0.03050 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 1.60682 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.42819 0.00000 + 53 17F-2 0.00000 1.49810 0.00000 0.00000 1.12598 + 54 17F+3 -0.89682 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 1.04568 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 -0.61471 0.00000 + 57 18F+1 -1.47899 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 4.57863 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -0.26472 0.00000 + 60 18F-2 0.00000 2.62635 0.00000 0.00000 1.37735 + 61 18F+3 -2.65529 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 5.07678 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.10947 0.00000 + 64 19G+1 0.05762 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.05577 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.03557 0.00000 + 67 19G-2 0.00000 0.03671 0.00000 0.00000 -0.01819 + 68 19G+3 -0.03445 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.05082 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.02764 0.00000 + 71 19G-4 0.00000 0.00350 0.00000 0.00000 0.04611 + 72 20G 0 0.00000 0.00000 0.00000 1.16909 0.00000 + 73 20G+1 -0.36928 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.52119 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.01552 0.00000 + 76 20G-2 0.00000 0.37098 0.00000 0.00000 0.66812 + 77 20G+3 -0.42122 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.67557 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 -0.03593 0.00000 + 80 20G-4 0.00000 -0.71025 0.00000 0.00000 -1.26059 + 81 2 C 1S 0.00000 0.00000 0.00000 -0.00822 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00400 0.00000 + 83 3S 0.00000 0.00000 0.00000 -1.08674 0.00000 + 84 4S 0.00000 0.00000 0.00000 9.60509 0.00000 + 85 5S 0.00000 0.00000 0.00000 3.59151 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.05226 0.00000 + 87 7PX -0.00380 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.04315 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.10136 0.00000 + 90 8PX -0.15001 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 -0.81421 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 -0.26060 0.00000 + 93 9PX 3.83386 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 4.71757 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 -1.39568 0.00000 + 96 10PX 1.51810 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 21.24673 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -0.34380 0.00000 + 99 11PX 0.02037 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 1.71324 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.04959 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 -0.02156 0.00000 + 103 12D+1 0.01280 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.06625 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.00258 0.00000 + 106 12D-2 0.00000 -0.01058 0.00000 0.00000 0.05346 + 107 13D 0 0.00000 0.00000 0.00000 -0.10855 0.00000 + 108 13D+1 -0.16588 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.43220 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 -0.11096 0.00000 + 111 13D-2 0.00000 -0.06294 0.00000 0.00000 -0.49555 + 112 14D 0 0.00000 0.00000 0.00000 -3.52755 0.00000 + 113 14D+1 8.52659 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 -27.97891 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -2.15595 0.00000 + 116 14D-2 0.00000 5.25367 0.00000 0.00000 -6.06866 + 117 15D 0 0.00000 0.00000 0.00000 -0.50412 0.00000 + 118 15D+1 0.74816 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 1.21324 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -0.16628 0.00000 + 121 15D-2 0.00000 0.06537 0.00000 0.00000 0.97045 + 122 16F 0 0.00000 0.00000 0.00000 0.03770 0.00000 + 123 16F+1 -0.00470 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.03197 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 -0.00634 0.00000 + 126 16F-2 0.00000 0.04186 0.00000 0.00000 -0.01069 + 127 16F+3 -0.03569 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.03152 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 -0.07640 0.00000 + 130 17F+1 0.03050 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -1.60682 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.42819 0.00000 + 133 17F-2 0.00000 -1.49810 0.00000 0.00000 1.12598 + 134 17F+3 0.89682 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 -1.04568 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.61471 0.00000 + 137 18F+1 1.47899 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 -4.57863 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.26472 0.00000 + 140 18F-2 0.00000 -2.62635 0.00000 0.00000 1.37735 + 141 18F+3 2.65529 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 -5.07678 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.10947 0.00000 + 144 19G+1 0.05762 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.05577 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.03557 0.00000 + 147 19G-2 0.00000 0.03671 0.00000 0.00000 0.01819 + 148 19G+3 -0.03445 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.05082 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.02764 0.00000 + 151 19G-4 0.00000 0.00350 0.00000 0.00000 -0.04611 + 152 20G 0 0.00000 0.00000 0.00000 1.16909 0.00000 + 153 20G+1 -0.36928 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.52119 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.01552 0.00000 + 156 20G-2 0.00000 0.37098 0.00000 0.00000 -0.66812 + 157 20G+3 -0.42122 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.67557 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 -0.03593 0.00000 + 160 20G-4 0.00000 -0.71025 0.00000 0.00000 1.26059 + 161 3 H 1S 0.00000 0.00000 -0.03388 0.00497 0.00000 + 162 2S 0.00000 0.00000 0.86744 0.05219 0.00000 + 163 3S 0.00000 0.00000 28.60907 -4.90778 0.00000 + 164 4S 0.00000 0.00000 10.31343 -1.17621 0.00000 + 165 5S 0.00000 0.00000 0.94019 -0.02861 0.00000 + 166 6PX -0.00525 0.00249 0.00000 0.00000 -0.00339 + 167 6PY 0.00000 0.00000 0.01575 0.00133 0.00000 + 168 6PZ 0.00000 0.00000 0.02705 -0.01800 0.00000 + 169 7PX 0.03191 -0.00209 0.00000 0.00000 0.09866 + 170 7PY 0.00000 0.00000 -0.54631 -0.03903 0.00000 + 171 7PZ 0.00000 0.00000 -0.52967 0.10928 0.00000 + 172 8PX -3.74945 -4.75340 0.00000 0.00000 -5.27933 + 173 8PY 0.00000 0.00000 -2.37133 0.89055 0.00000 + 174 8PZ 0.00000 0.00000 -3.54291 2.86183 0.00000 + 175 9PX -0.42874 -0.42060 0.00000 0.00000 -0.16028 + 176 9PY 0.00000 0.00000 -0.68800 0.18625 0.00000 + 177 9PZ 0.00000 0.00000 -1.47723 0.60056 0.00000 + 178 10D 0 0.00000 0.00000 0.00085 0.00969 0.00000 + 179 10D+1 0.02735 -0.00835 0.00000 0.00000 -0.01957 + 180 10D-1 0.00000 0.00000 0.03083 0.01996 0.00000 + 181 10D+2 0.00000 0.00000 -0.02147 0.00197 0.00000 + 182 10D-2 -0.01859 -0.02234 0.00000 0.00000 -0.03719 + 183 11D 0 0.00000 0.00000 0.35394 -0.18996 0.00000 + 184 11D+1 -0.13177 0.25373 0.00000 0.00000 0.40048 + 185 11D-1 0.00000 0.00000 -0.02793 -0.36376 0.00000 + 186 11D+2 0.00000 0.00000 0.38120 0.11618 0.00000 + 187 11D-2 0.36500 0.55013 0.00000 0.00000 0.71698 + 188 12D 0 0.00000 0.00000 -0.28841 0.20267 0.00000 + 189 12D+1 0.13085 -0.45152 0.00000 0.00000 0.43120 + 190 12D-1 0.00000 0.00000 -1.57027 -0.63604 0.00000 + 191 12D+2 0.00000 0.00000 -0.26713 0.15935 0.00000 + 192 12D-2 -0.12559 0.63724 0.00000 0.00000 0.88398 + 193 13F 0 0.00000 0.00000 -0.00108 0.02065 0.00000 + 194 13F+1 -0.01416 -0.00177 0.00000 0.00000 -0.01350 + 195 13F-1 0.00000 0.00000 -0.04944 0.01074 0.00000 + 196 13F+2 0.00000 0.00000 -0.02037 -0.00836 0.00000 + 197 13F-2 -0.03746 -0.03254 0.00000 0.00000 -0.03245 + 198 13F+3 0.01766 0.04805 0.00000 0.00000 0.03537 + 199 13F-3 0.00000 0.00000 -0.03812 -0.01188 0.00000 + 200 14F 0 0.00000 0.00000 -0.39856 -0.51188 0.00000 + 201 14F+1 0.40384 0.38750 0.00000 0.00000 0.11867 + 202 14F-1 0.00000 0.00000 0.29061 -0.10465 0.00000 + 203 14F+2 0.00000 0.00000 -0.24332 0.06550 0.00000 + 204 14F-2 0.57688 0.48047 0.00000 0.00000 0.19453 + 205 14F+3 -0.38434 -0.29971 0.00000 0.00000 0.01493 + 206 14F-3 0.00000 0.00000 0.18935 -0.31068 0.00000 + 207 4 H 1S 0.00000 0.00000 0.03388 0.00497 0.00000 + 208 2S 0.00000 0.00000 -0.86744 0.05219 0.00000 + 209 3S 0.00000 0.00000 -28.60907 -4.90778 0.00000 + 210 4S 0.00000 0.00000 -10.31343 -1.17621 0.00000 + 211 5S 0.00000 0.00000 -0.94019 -0.02861 0.00000 + 212 6PX -0.00525 -0.00249 0.00000 0.00000 0.00339 + 213 6PY 0.00000 0.00000 0.01575 -0.00133 0.00000 + 214 6PZ 0.00000 0.00000 -0.02705 -0.01800 0.00000 + 215 7PX 0.03191 0.00209 0.00000 0.00000 -0.09866 + 216 7PY 0.00000 0.00000 -0.54631 0.03903 0.00000 + 217 7PZ 0.00000 0.00000 0.52967 0.10928 0.00000 + 218 8PX -3.74945 4.75340 0.00000 0.00000 5.27933 + 219 8PY 0.00000 0.00000 -2.37133 -0.89055 0.00000 + 220 8PZ 0.00000 0.00000 3.54291 2.86183 0.00000 + 221 9PX -0.42874 0.42060 0.00000 0.00000 0.16028 + 222 9PY 0.00000 0.00000 -0.68800 -0.18625 0.00000 + 223 9PZ 0.00000 0.00000 1.47723 0.60056 0.00000 + 224 10D 0 0.00000 0.00000 -0.00085 0.00969 0.00000 + 225 10D+1 0.02735 0.00835 0.00000 0.00000 0.01957 + 226 10D-1 0.00000 0.00000 0.03083 -0.01996 0.00000 + 227 10D+2 0.00000 0.00000 0.02147 0.00197 0.00000 + 228 10D-2 0.01859 -0.02234 0.00000 0.00000 -0.03719 + 229 11D 0 0.00000 0.00000 -0.35394 -0.18996 0.00000 + 230 11D+1 -0.13177 -0.25373 0.00000 0.00000 -0.40048 + 231 11D-1 0.00000 0.00000 -0.02793 0.36376 0.00000 + 232 11D+2 0.00000 0.00000 -0.38120 0.11618 0.00000 + 233 11D-2 -0.36500 0.55013 0.00000 0.00000 0.71698 + 234 12D 0 0.00000 0.00000 0.28841 0.20267 0.00000 + 235 12D+1 0.13085 0.45152 0.00000 0.00000 -0.43120 + 236 12D-1 0.00000 0.00000 -1.57027 0.63604 0.00000 + 237 12D+2 0.00000 0.00000 0.26713 0.15935 0.00000 + 238 12D-2 0.12559 0.63724 0.00000 0.00000 0.88398 + 239 13F 0 0.00000 0.00000 0.00108 0.02065 0.00000 + 240 13F+1 -0.01416 0.00177 0.00000 0.00000 0.01350 + 241 13F-1 0.00000 0.00000 -0.04944 -0.01074 0.00000 + 242 13F+2 0.00000 0.00000 0.02037 -0.00836 0.00000 + 243 13F-2 0.03746 -0.03254 0.00000 0.00000 -0.03245 + 244 13F+3 0.01766 -0.04805 0.00000 0.00000 -0.03537 + 245 13F-3 0.00000 0.00000 -0.03812 0.01188 0.00000 + 246 14F 0 0.00000 0.00000 0.39856 -0.51188 0.00000 + 247 14F+1 0.40384 -0.38750 0.00000 0.00000 -0.11867 + 248 14F-1 0.00000 0.00000 0.29061 0.10465 0.00000 + 249 14F+2 0.00000 0.00000 0.24332 0.06550 0.00000 + 250 14F-2 -0.57688 0.48047 0.00000 0.00000 0.19453 + 251 14F+3 -0.38434 0.29971 0.00000 0.00000 -0.01493 + 252 14F-3 0.00000 0.00000 0.18935 0.31068 0.00000 + 253 5 H 1S 0.00000 0.00000 0.03388 0.00497 0.00000 + 254 2S 0.00000 0.00000 -0.86744 0.05219 0.00000 + 255 3S 0.00000 0.00000 -28.60907 -4.90778 0.00000 + 256 4S 0.00000 0.00000 -10.31343 -1.17621 0.00000 + 257 5S 0.00000 0.00000 -0.94019 -0.02861 0.00000 + 258 6PX 0.00525 0.00249 0.00000 0.00000 0.00339 + 259 6PY 0.00000 0.00000 -0.01575 0.00133 0.00000 + 260 6PZ 0.00000 0.00000 0.02705 0.01800 0.00000 + 261 7PX -0.03191 -0.00209 0.00000 0.00000 -0.09866 + 262 7PY 0.00000 0.00000 0.54631 -0.03903 0.00000 + 263 7PZ 0.00000 0.00000 -0.52967 -0.10928 0.00000 + 264 8PX 3.74945 -4.75340 0.00000 0.00000 5.27933 + 265 8PY 0.00000 0.00000 2.37133 0.89055 0.00000 + 266 8PZ 0.00000 0.00000 -3.54291 -2.86183 0.00000 + 267 9PX 0.42874 -0.42060 0.00000 0.00000 0.16028 + 268 9PY 0.00000 0.00000 0.68800 0.18625 0.00000 + 269 9PZ 0.00000 0.00000 -1.47723 -0.60056 0.00000 + 270 10D 0 0.00000 0.00000 -0.00085 0.00969 0.00000 + 271 10D+1 0.02735 0.00835 0.00000 0.00000 -0.01957 + 272 10D-1 0.00000 0.00000 0.03083 -0.01996 0.00000 + 273 10D+2 0.00000 0.00000 0.02147 0.00197 0.00000 + 274 10D-2 0.01859 -0.02234 0.00000 0.00000 0.03719 + 275 11D 0 0.00000 0.00000 -0.35394 -0.18996 0.00000 + 276 11D+1 -0.13177 -0.25373 0.00000 0.00000 0.40048 + 277 11D-1 0.00000 0.00000 -0.02793 0.36376 0.00000 + 278 11D+2 0.00000 0.00000 -0.38120 0.11618 0.00000 + 279 11D-2 -0.36500 0.55013 0.00000 0.00000 -0.71698 + 280 12D 0 0.00000 0.00000 0.28841 0.20267 0.00000 + 281 12D+1 0.13085 0.45152 0.00000 0.00000 0.43120 + 282 12D-1 0.00000 0.00000 -1.57027 0.63604 0.00000 + 283 12D+2 0.00000 0.00000 0.26713 0.15935 0.00000 + 284 12D-2 0.12559 0.63724 0.00000 0.00000 -0.88398 + 285 13F 0 0.00000 0.00000 -0.00108 -0.02065 0.00000 + 286 13F+1 0.01416 -0.00177 0.00000 0.00000 0.01350 + 287 13F-1 0.00000 0.00000 0.04944 0.01074 0.00000 + 288 13F+2 0.00000 0.00000 -0.02037 0.00836 0.00000 + 289 13F-2 -0.03746 0.03254 0.00000 0.00000 -0.03245 + 290 13F+3 -0.01766 0.04805 0.00000 0.00000 -0.03537 + 291 13F-3 0.00000 0.00000 0.03812 -0.01188 0.00000 + 292 14F 0 0.00000 0.00000 -0.39856 0.51188 0.00000 + 293 14F+1 -0.40384 0.38750 0.00000 0.00000 -0.11867 + 294 14F-1 0.00000 0.00000 -0.29061 -0.10465 0.00000 + 295 14F+2 0.00000 0.00000 -0.24332 -0.06550 0.00000 + 296 14F-2 0.57688 -0.48047 0.00000 0.00000 0.19453 + 297 14F+3 0.38434 -0.29971 0.00000 0.00000 -0.01493 + 298 14F-3 0.00000 0.00000 -0.18935 -0.31068 0.00000 + 299 6 H 1S 0.00000 0.00000 -0.03388 0.00497 0.00000 + 300 2S 0.00000 0.00000 0.86744 0.05219 0.00000 + 301 3S 0.00000 0.00000 28.60907 -4.90778 0.00000 + 302 4S 0.00000 0.00000 10.31343 -1.17621 0.00000 + 303 5S 0.00000 0.00000 0.94019 -0.02861 0.00000 + 304 6PX 0.00525 -0.00249 0.00000 0.00000 -0.00339 + 305 6PY 0.00000 0.00000 -0.01575 -0.00133 0.00000 + 306 6PZ 0.00000 0.00000 -0.02705 0.01800 0.00000 + 307 7PX -0.03191 0.00209 0.00000 0.00000 0.09866 + 308 7PY 0.00000 0.00000 0.54631 0.03903 0.00000 + 309 7PZ 0.00000 0.00000 0.52967 -0.10928 0.00000 + 310 8PX 3.74945 4.75340 0.00000 0.00000 -5.27933 + 311 8PY 0.00000 0.00000 2.37133 -0.89055 0.00000 + 312 8PZ 0.00000 0.00000 3.54291 -2.86183 0.00000 + 313 9PX 0.42874 0.42060 0.00000 0.00000 -0.16028 + 314 9PY 0.00000 0.00000 0.68800 -0.18625 0.00000 + 315 9PZ 0.00000 0.00000 1.47723 -0.60056 0.00000 + 316 10D 0 0.00000 0.00000 0.00085 0.00969 0.00000 + 317 10D+1 0.02735 -0.00835 0.00000 0.00000 0.01957 + 318 10D-1 0.00000 0.00000 0.03083 0.01996 0.00000 + 319 10D+2 0.00000 0.00000 -0.02147 0.00197 0.00000 + 320 10D-2 -0.01859 -0.02234 0.00000 0.00000 0.03719 + 321 11D 0 0.00000 0.00000 0.35394 -0.18996 0.00000 + 322 11D+1 -0.13177 0.25373 0.00000 0.00000 -0.40048 + 323 11D-1 0.00000 0.00000 -0.02793 -0.36376 0.00000 + 324 11D+2 0.00000 0.00000 0.38120 0.11618 0.00000 + 325 11D-2 0.36500 0.55013 0.00000 0.00000 -0.71698 + 326 12D 0 0.00000 0.00000 -0.28841 0.20267 0.00000 + 327 12D+1 0.13085 -0.45152 0.00000 0.00000 -0.43120 + 328 12D-1 0.00000 0.00000 -1.57027 -0.63604 0.00000 + 329 12D+2 0.00000 0.00000 -0.26713 0.15935 0.00000 + 330 12D-2 -0.12559 0.63724 0.00000 0.00000 -0.88398 + 331 13F 0 0.00000 0.00000 0.00108 -0.02065 0.00000 + 332 13F+1 0.01416 0.00177 0.00000 0.00000 -0.01350 + 333 13F-1 0.00000 0.00000 0.04944 -0.01074 0.00000 + 334 13F+2 0.00000 0.00000 0.02037 0.00836 0.00000 + 335 13F-2 0.03746 0.03254 0.00000 0.00000 -0.03245 + 336 13F+3 -0.01766 -0.04805 0.00000 0.00000 0.03537 + 337 13F-3 0.00000 0.00000 0.03812 0.01188 0.00000 + 338 14F 0 0.00000 0.00000 0.39856 0.51188 0.00000 + 339 14F+1 -0.40384 -0.38750 0.00000 0.00000 0.11867 + 340 14F-1 0.00000 0.00000 -0.29061 0.10465 0.00000 + 341 14F+2 0.00000 0.00000 0.24332 -0.06550 0.00000 + 342 14F-2 -0.57688 -0.48047 0.00000 0.00000 0.19453 + 343 14F+3 0.38434 0.29971 0.00000 0.00000 0.01493 + 344 14F-3 0.00000 0.00000 -0.18935 0.31068 0.00000 + 176 177 178 179 180 + (B2U)--V (AG)--V (B2G)--V (B1U)--V (AG)--V + Eigenvalues -- 2.91534 2.95194 2.96236 2.99642 3.02830 + 1 1 C 1S 0.00000 0.05966 0.00000 0.01927 0.03229 + 2 2S 0.00000 -0.14102 0.00000 -0.10859 -0.08424 + 3 3S 0.00000 -1.99877 0.00000 -2.00332 -1.78195 + 4 4S 0.00000 16.64016 0.00000 0.33532 19.80209 + 5 5S 0.00000 12.67487 0.00000 11.33572 10.33232 + 6 6S 0.00000 1.70975 0.00000 12.21717 0.07726 + 7 7PX 0.00000 0.00000 -0.04191 0.00000 0.00000 + 8 7PY 0.07075 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -0.07781 0.00000 -0.00757 -0.06547 + 10 8PX 0.00000 0.00000 -0.57948 0.00000 0.00000 + 11 8PY 0.47698 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 -0.82504 0.00000 -1.11066 0.66972 + 13 9PX 0.00000 0.00000 -1.35809 0.00000 0.00000 + 14 9PY -8.28222 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 10.39013 0.00000 21.20999 -1.31367 + 16 10PX 0.00000 0.00000 -0.14327 0.00000 0.00000 + 17 10PY 10.60555 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 3.47316 0.00000 4.20301 1.18780 + 19 11PX 0.00000 0.00000 0.16188 0.00000 0.00000 + 20 11PY 0.08255 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.29112 0.00000 -1.43804 -0.26313 + 22 12D 0 0.00000 0.00192 0.00000 0.04487 0.03426 + 23 12D+1 0.00000 0.00000 -0.05420 0.00000 0.00000 + 24 12D-1 0.02811 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 -0.02138 0.00000 0.04030 0.03378 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.18256 0.00000 -0.16179 -0.25382 + 28 13D+1 0.00000 0.00000 0.31480 0.00000 0.00000 + 29 13D-1 -1.24479 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 -0.76839 0.00000 0.21252 -0.93830 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 3.97797 0.00000 -16.53808 -11.66530 + 33 14D+1 0.00000 0.00000 6.22962 0.00000 0.00000 + 34 14D-1 6.11630 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.09715 0.00000 -15.58118 -5.64721 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 1.02582 0.00000 -4.04553 -2.10913 + 38 15D+1 0.00000 0.00000 0.57260 0.00000 0.00000 + 39 15D-1 -1.41149 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.47872 0.00000 -5.94837 -0.73526 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.07507 0.00000 0.03296 -0.05333 + 43 16F+1 0.00000 0.00000 0.02127 0.00000 0.00000 + 44 16F-1 -0.01290 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 -0.08608 0.00000 0.00186 -0.08022 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.02067 0.00000 0.00000 + 48 16F-3 0.04268 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.44893 0.00000 -1.51912 0.15880 + 50 17F+1 0.00000 0.00000 -0.55726 0.00000 0.00000 + 51 17F-1 1.55506 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 -0.21299 0.00000 -1.94160 0.88930 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -1.01166 0.00000 0.00000 + 55 17F-3 0.69530 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.55136 0.00000 1.85072 -0.42030 + 57 18F+1 0.00000 0.00000 -1.45911 0.00000 0.00000 + 58 18F-1 9.65954 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.02986 0.00000 3.82288 0.01748 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -2.30565 0.00000 0.00000 + 62 18F-3 0.95716 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.01962 0.00000 -0.03755 0.02932 + 64 19G+1 0.00000 0.00000 -0.11819 0.00000 0.00000 + 65 19G-1 0.06755 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 -0.01802 0.00000 -0.05142 -0.06794 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00426 0.00000 0.00000 + 69 19G-3 0.07550 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 -0.00030 0.00000 0.04801 -0.00223 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.50841 0.00000 1.00880 0.83357 + 73 20G+1 0.00000 0.00000 0.92677 0.00000 0.00000 + 74 20G-1 1.50410 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 -0.48845 0.00000 2.13583 2.08292 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -1.22583 0.00000 0.00000 + 78 20G-3 -0.08674 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 -0.24700 0.00000 0.83642 0.59746 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.05966 0.00000 -0.01927 0.03229 + 82 2S 0.00000 -0.14102 0.00000 0.10859 -0.08424 + 83 3S 0.00000 -1.99877 0.00000 2.00332 -1.78195 + 84 4S 0.00000 16.64016 0.00000 -0.33532 19.80209 + 85 5S 0.00000 12.67487 0.00000 -11.33572 10.33232 + 86 6S 0.00000 1.70975 0.00000 -12.21717 0.07726 + 87 7PX 0.00000 0.00000 0.04191 0.00000 0.00000 + 88 7PY 0.07075 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.07781 0.00000 -0.00757 0.06547 + 90 8PX 0.00000 0.00000 0.57948 0.00000 0.00000 + 91 8PY 0.47698 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.82504 0.00000 -1.11066 -0.66972 + 93 9PX 0.00000 0.00000 1.35809 0.00000 0.00000 + 94 9PY -8.28222 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 -10.39013 0.00000 21.20999 1.31367 + 96 10PX 0.00000 0.00000 0.14327 0.00000 0.00000 + 97 10PY 10.60555 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 -3.47316 0.00000 4.20301 -1.18780 + 99 11PX 0.00000 0.00000 -0.16188 0.00000 0.00000 + 100 11PY 0.08255 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 -0.29112 0.00000 -1.43804 0.26313 + 102 12D 0 0.00000 0.00192 0.00000 -0.04487 0.03426 + 103 12D+1 0.00000 0.00000 -0.05420 0.00000 0.00000 + 104 12D-1 -0.02811 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 -0.02138 0.00000 -0.04030 0.03378 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.18256 0.00000 0.16179 -0.25382 + 108 13D+1 0.00000 0.00000 0.31480 0.00000 0.00000 + 109 13D-1 1.24479 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 -0.76839 0.00000 -0.21252 -0.93830 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 3.97797 0.00000 16.53808 -11.66530 + 113 14D+1 0.00000 0.00000 6.22962 0.00000 0.00000 + 114 14D-1 -6.11630 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.09715 0.00000 15.58118 -5.64721 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 1.02582 0.00000 4.04553 -2.10913 + 118 15D+1 0.00000 0.00000 0.57260 0.00000 0.00000 + 119 15D-1 1.41149 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.47872 0.00000 5.94837 -0.73526 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.07507 0.00000 0.03296 0.05333 + 123 16F+1 0.00000 0.00000 -0.02127 0.00000 0.00000 + 124 16F-1 -0.01290 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.08608 0.00000 0.00186 0.08022 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.02067 0.00000 0.00000 + 128 16F-3 0.04268 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.44893 0.00000 -1.51912 -0.15880 + 130 17F+1 0.00000 0.00000 0.55726 0.00000 0.00000 + 131 17F-1 1.55506 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.21299 0.00000 -1.94160 -0.88930 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 1.01166 0.00000 0.00000 + 135 17F-3 0.69530 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.55136 0.00000 1.85072 0.42030 + 137 18F+1 0.00000 0.00000 1.45911 0.00000 0.00000 + 138 18F-1 9.65954 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 -0.02986 0.00000 3.82288 -0.01748 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 2.30565 0.00000 0.00000 + 142 18F-3 0.95716 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.01962 0.00000 0.03755 0.02932 + 144 19G+1 0.00000 0.00000 -0.11819 0.00000 0.00000 + 145 19G-1 -0.06755 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 -0.01802 0.00000 0.05142 -0.06794 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00426 0.00000 0.00000 + 149 19G-3 -0.07550 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 -0.00030 0.00000 -0.04801 -0.00223 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.50841 0.00000 -1.00880 0.83357 + 153 20G+1 0.00000 0.00000 0.92677 0.00000 0.00000 + 154 20G-1 -1.50410 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 -0.48845 0.00000 -2.13583 2.08292 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -1.22583 0.00000 0.00000 + 158 20G-3 0.08674 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 -0.24700 0.00000 -0.83642 0.59746 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.01229 0.02124 0.00000 0.02469 0.00198 + 162 2S 0.68464 0.05709 0.00000 -0.82703 1.58014 + 163 3S -3.21387 -9.75957 0.00000 -19.86915 -10.72049 + 164 4S -9.46314 -5.14918 0.00000 -9.61714 -3.75729 + 165 5S -0.05658 -0.24598 0.00000 0.19572 -0.04035 + 166 6PX 0.00000 0.00000 0.01511 0.00000 0.00000 + 167 6PY -0.00127 -0.02288 0.00000 -0.04094 -0.01209 + 168 6PZ 0.01029 -0.00434 0.00000 -0.06666 -0.04772 + 169 7PX 0.00000 0.00000 -0.13686 0.00000 0.00000 + 170 7PY -0.13169 0.11500 0.00000 0.75977 -0.21133 + 171 7PZ -0.20283 -0.00931 0.00000 0.94462 0.21062 + 172 8PX 0.00000 0.00000 -3.92266 0.00000 0.00000 + 173 8PY 2.06594 6.86259 0.00000 1.88710 0.20572 + 174 8PZ -8.33709 0.36117 0.00000 10.67931 8.81233 + 175 9PX 0.00000 0.00000 -0.74345 0.00000 0.00000 + 176 9PY 1.34266 2.08939 0.00000 -2.42178 -0.20817 + 177 9PZ 1.82945 -0.21102 0.00000 2.54261 2.40497 + 178 10D 0 -0.00800 -0.02399 0.00000 0.03046 0.03503 + 179 10D+1 0.00000 0.00000 -0.01033 0.00000 0.00000 + 180 10D-1 -0.02308 0.00960 0.00000 -0.00152 0.03216 + 181 10D+2 -0.01386 -0.03720 0.00000 0.01872 0.00710 + 182 10D-2 0.00000 0.00000 -0.01181 0.00000 0.00000 + 183 11D 0 0.40383 0.51631 0.00000 -0.68717 -0.86049 + 184 11D+1 0.00000 0.00000 0.30368 0.00000 0.00000 + 185 11D-1 0.99347 -0.39805 0.00000 -0.58133 -0.84604 + 186 11D+2 0.17547 0.79918 0.00000 -0.01619 0.01721 + 187 11D-2 0.00000 0.00000 0.46239 0.00000 0.00000 + 188 12D 0 -0.68906 0.34231 0.00000 -0.85172 -0.81534 + 189 12D+1 0.00000 0.00000 0.80736 0.00000 0.00000 + 190 12D-1 0.42127 -0.16085 0.00000 0.23140 -1.35131 + 191 12D+2 -0.85242 0.95182 0.00000 -1.01468 -0.68564 + 192 12D-2 0.00000 0.00000 -0.07143 0.00000 0.00000 + 193 13F 0 0.02975 -0.03036 0.00000 0.01315 0.01827 + 194 13F+1 0.00000 0.00000 0.01077 0.00000 0.00000 + 195 13F-1 -0.07563 -0.01310 0.00000 0.02352 0.05494 + 196 13F+2 0.05175 -0.03971 0.00000 0.00367 -0.03689 + 197 13F-2 0.00000 0.00000 -0.03582 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.03316 0.00000 0.00000 + 199 13F-3 -0.02284 -0.04124 0.00000 0.00509 -0.03380 + 200 14F 0 0.37722 0.20564 0.00000 0.01462 -0.14318 + 201 14F+1 0.00000 0.00000 -0.42313 0.00000 0.00000 + 202 14F-1 0.70053 0.10372 0.00000 -0.76772 -0.35783 + 203 14F+2 -0.38618 0.04616 0.00000 0.45154 0.03272 + 204 14F-2 0.00000 0.00000 0.29885 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.32689 0.00000 0.00000 + 206 14F-3 0.43650 0.13792 0.00000 0.19762 0.08986 + 207 4 H 1S 0.01229 0.02124 0.00000 0.02469 0.00198 + 208 2S -0.68464 0.05709 0.00000 -0.82703 1.58014 + 209 3S 3.21387 -9.75957 0.00000 -19.86915 -10.72049 + 210 4S 9.46314 -5.14918 0.00000 -9.61714 -3.75729 + 211 5S 0.05658 -0.24598 0.00000 0.19572 -0.04035 + 212 6PX 0.00000 0.00000 0.01511 0.00000 0.00000 + 213 6PY -0.00127 0.02288 0.00000 0.04094 0.01209 + 214 6PZ -0.01029 -0.00434 0.00000 -0.06666 -0.04772 + 215 7PX 0.00000 0.00000 -0.13686 0.00000 0.00000 + 216 7PY -0.13169 -0.11500 0.00000 -0.75977 0.21133 + 217 7PZ 0.20283 -0.00931 0.00000 0.94462 0.21062 + 218 8PX 0.00000 0.00000 -3.92266 0.00000 0.00000 + 219 8PY 2.06594 -6.86259 0.00000 -1.88710 -0.20572 + 220 8PZ 8.33709 0.36117 0.00000 10.67931 8.81233 + 221 9PX 0.00000 0.00000 -0.74345 0.00000 0.00000 + 222 9PY 1.34266 -2.08939 0.00000 2.42178 0.20817 + 223 9PZ -1.82945 -0.21102 0.00000 2.54261 2.40497 + 224 10D 0 0.00800 -0.02399 0.00000 0.03046 0.03503 + 225 10D+1 0.00000 0.00000 -0.01033 0.00000 0.00000 + 226 10D-1 -0.02308 -0.00960 0.00000 0.00152 -0.03216 + 227 10D+2 0.01386 -0.03720 0.00000 0.01872 0.00710 + 228 10D-2 0.00000 0.00000 0.01181 0.00000 0.00000 + 229 11D 0 -0.40383 0.51631 0.00000 -0.68717 -0.86049 + 230 11D+1 0.00000 0.00000 0.30368 0.00000 0.00000 + 231 11D-1 0.99347 0.39805 0.00000 0.58133 0.84604 + 232 11D+2 -0.17547 0.79918 0.00000 -0.01619 0.01721 + 233 11D-2 0.00000 0.00000 -0.46239 0.00000 0.00000 + 234 12D 0 0.68906 0.34231 0.00000 -0.85172 -0.81534 + 235 12D+1 0.00000 0.00000 0.80736 0.00000 0.00000 + 236 12D-1 0.42127 0.16085 0.00000 -0.23140 1.35131 + 237 12D+2 0.85242 0.95182 0.00000 -1.01468 -0.68564 + 238 12D-2 0.00000 0.00000 0.07143 0.00000 0.00000 + 239 13F 0 -0.02975 -0.03036 0.00000 0.01315 0.01827 + 240 13F+1 0.00000 0.00000 0.01077 0.00000 0.00000 + 241 13F-1 -0.07563 0.01310 0.00000 -0.02352 -0.05494 + 242 13F+2 -0.05175 -0.03971 0.00000 0.00367 -0.03689 + 243 13F-2 0.00000 0.00000 0.03582 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.03316 0.00000 0.00000 + 245 13F-3 -0.02284 0.04124 0.00000 -0.00509 0.03380 + 246 14F 0 -0.37722 0.20564 0.00000 0.01462 -0.14318 + 247 14F+1 0.00000 0.00000 -0.42313 0.00000 0.00000 + 248 14F-1 0.70053 -0.10372 0.00000 0.76772 0.35783 + 249 14F+2 0.38618 0.04616 0.00000 0.45154 0.03272 + 250 14F-2 0.00000 0.00000 -0.29885 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 -0.32689 0.00000 0.00000 + 252 14F-3 0.43650 -0.13792 0.00000 -0.19762 -0.08986 + 253 5 H 1S -0.01229 0.02124 0.00000 -0.02469 0.00198 + 254 2S 0.68464 0.05709 0.00000 0.82703 1.58014 + 255 3S -3.21387 -9.75957 0.00000 19.86915 -10.72049 + 256 4S -9.46314 -5.14918 0.00000 9.61714 -3.75729 + 257 5S -0.05658 -0.24598 0.00000 -0.19572 -0.04035 + 258 6PX 0.00000 0.00000 -0.01511 0.00000 0.00000 + 259 6PY -0.00127 -0.02288 0.00000 0.04094 -0.01209 + 260 6PZ -0.01029 0.00434 0.00000 -0.06666 0.04772 + 261 7PX 0.00000 0.00000 0.13686 0.00000 0.00000 + 262 7PY -0.13169 0.11500 0.00000 -0.75977 -0.21133 + 263 7PZ 0.20283 0.00931 0.00000 0.94462 -0.21062 + 264 8PX 0.00000 0.00000 3.92266 0.00000 0.00000 + 265 8PY 2.06594 6.86259 0.00000 -1.88710 0.20572 + 266 8PZ 8.33709 -0.36117 0.00000 10.67931 -8.81233 + 267 9PX 0.00000 0.00000 0.74345 0.00000 0.00000 + 268 9PY 1.34266 2.08939 0.00000 2.42178 -0.20817 + 269 9PZ -1.82945 0.21102 0.00000 2.54261 -2.40497 + 270 10D 0 -0.00800 -0.02399 0.00000 -0.03046 0.03503 + 271 10D+1 0.00000 0.00000 -0.01033 0.00000 0.00000 + 272 10D-1 0.02308 -0.00960 0.00000 -0.00152 -0.03216 + 273 10D+2 -0.01386 -0.03720 0.00000 -0.01872 0.00710 + 274 10D-2 0.00000 0.00000 0.01181 0.00000 0.00000 + 275 11D 0 0.40383 0.51631 0.00000 0.68717 -0.86049 + 276 11D+1 0.00000 0.00000 0.30368 0.00000 0.00000 + 277 11D-1 -0.99347 0.39805 0.00000 -0.58133 0.84604 + 278 11D+2 0.17547 0.79918 0.00000 0.01619 0.01721 + 279 11D-2 0.00000 0.00000 -0.46239 0.00000 0.00000 + 280 12D 0 -0.68906 0.34231 0.00000 0.85172 -0.81534 + 281 12D+1 0.00000 0.00000 0.80736 0.00000 0.00000 + 282 12D-1 -0.42127 0.16085 0.00000 0.23140 1.35131 + 283 12D+2 -0.85242 0.95182 0.00000 1.01468 -0.68564 + 284 12D-2 0.00000 0.00000 0.07143 0.00000 0.00000 + 285 13F 0 -0.02975 0.03036 0.00000 0.01315 -0.01827 + 286 13F+1 0.00000 0.00000 -0.01077 0.00000 0.00000 + 287 13F-1 -0.07563 -0.01310 0.00000 -0.02352 0.05494 + 288 13F+2 -0.05175 0.03971 0.00000 0.00367 0.03689 + 289 13F-2 0.00000 0.00000 -0.03582 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.03316 0.00000 0.00000 + 291 13F-3 -0.02284 -0.04124 0.00000 -0.00509 -0.03380 + 292 14F 0 -0.37722 -0.20564 0.00000 0.01462 0.14318 + 293 14F+1 0.00000 0.00000 0.42313 0.00000 0.00000 + 294 14F-1 0.70053 0.10372 0.00000 0.76772 -0.35783 + 295 14F+2 0.38618 -0.04616 0.00000 0.45154 -0.03272 + 296 14F-2 0.00000 0.00000 0.29885 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.32689 0.00000 0.00000 + 298 14F-3 0.43650 0.13792 0.00000 -0.19762 0.08986 + 299 6 H 1S 0.01229 0.02124 0.00000 -0.02469 0.00198 + 300 2S -0.68464 0.05709 0.00000 0.82703 1.58014 + 301 3S 3.21387 -9.75957 0.00000 19.86915 -10.72049 + 302 4S 9.46314 -5.14918 0.00000 9.61714 -3.75729 + 303 5S 0.05658 -0.24598 0.00000 -0.19572 -0.04035 + 304 6PX 0.00000 0.00000 -0.01511 0.00000 0.00000 + 305 6PY -0.00127 0.02288 0.00000 -0.04094 0.01209 + 306 6PZ 0.01029 0.00434 0.00000 -0.06666 0.04772 + 307 7PX 0.00000 0.00000 0.13686 0.00000 0.00000 + 308 7PY -0.13169 -0.11500 0.00000 0.75977 0.21133 + 309 7PZ -0.20283 0.00931 0.00000 0.94462 -0.21062 + 310 8PX 0.00000 0.00000 3.92266 0.00000 0.00000 + 311 8PY 2.06594 -6.86259 0.00000 1.88710 -0.20572 + 312 8PZ -8.33709 -0.36117 0.00000 10.67931 -8.81233 + 313 9PX 0.00000 0.00000 0.74345 0.00000 0.00000 + 314 9PY 1.34266 -2.08939 0.00000 -2.42178 0.20817 + 315 9PZ 1.82945 0.21102 0.00000 2.54261 -2.40497 + 316 10D 0 0.00800 -0.02399 0.00000 -0.03046 0.03503 + 317 10D+1 0.00000 0.00000 -0.01033 0.00000 0.00000 + 318 10D-1 0.02308 0.00960 0.00000 0.00152 0.03216 + 319 10D+2 0.01386 -0.03720 0.00000 -0.01872 0.00710 + 320 10D-2 0.00000 0.00000 -0.01181 0.00000 0.00000 + 321 11D 0 -0.40383 0.51631 0.00000 0.68717 -0.86049 + 322 11D+1 0.00000 0.00000 0.30368 0.00000 0.00000 + 323 11D-1 -0.99347 -0.39805 0.00000 0.58133 -0.84604 + 324 11D+2 -0.17547 0.79918 0.00000 0.01619 0.01721 + 325 11D-2 0.00000 0.00000 0.46239 0.00000 0.00000 + 326 12D 0 0.68906 0.34231 0.00000 0.85172 -0.81534 + 327 12D+1 0.00000 0.00000 0.80736 0.00000 0.00000 + 328 12D-1 -0.42127 -0.16085 0.00000 -0.23140 -1.35131 + 329 12D+2 0.85242 0.95182 0.00000 1.01468 -0.68564 + 330 12D-2 0.00000 0.00000 -0.07143 0.00000 0.00000 + 331 13F 0 0.02975 0.03036 0.00000 0.01315 -0.01827 + 332 13F+1 0.00000 0.00000 -0.01077 0.00000 0.00000 + 333 13F-1 -0.07563 0.01310 0.00000 0.02352 -0.05494 + 334 13F+2 0.05175 0.03971 0.00000 0.00367 0.03689 + 335 13F-2 0.00000 0.00000 0.03582 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.03316 0.00000 0.00000 + 337 13F-3 -0.02284 0.04124 0.00000 0.00509 0.03380 + 338 14F 0 0.37722 -0.20564 0.00000 0.01462 0.14318 + 339 14F+1 0.00000 0.00000 0.42313 0.00000 0.00000 + 340 14F-1 0.70053 -0.10372 0.00000 -0.76772 0.35783 + 341 14F+2 -0.38618 -0.04616 0.00000 0.45154 -0.03272 + 342 14F-2 0.00000 0.00000 -0.29885 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.32689 0.00000 0.00000 + 344 14F-3 0.43650 -0.13792 0.00000 0.19762 -0.08986 + 181 182 183 184 185 + (B1G)--V (B3G)--V (B1U)--V (B2G)--V (B3G)--V + Eigenvalues -- 3.03302 3.05955 3.09735 3.13815 3.18414 + 1 1 C 1S 0.00000 0.00000 0.05619 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.15513 0.00000 0.00000 + 3 3S 0.00000 0.00000 -3.16570 0.00000 0.00000 + 4 4S 0.00000 0.00000 20.87505 0.00000 0.00000 + 5 5S 0.00000 0.00000 31.25009 0.00000 0.00000 + 6 6S 0.00000 0.00000 -1.83545 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.06283 0.00000 + 8 7PY 0.00000 0.12774 0.00000 0.00000 0.10553 + 9 7PZ 0.00000 0.00000 -0.07020 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.39684 0.00000 + 11 8PY 0.00000 -0.50955 0.00000 0.00000 0.81923 + 12 8PZ 0.00000 0.00000 -0.34986 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 2.57144 0.00000 + 14 9PY 0.00000 -9.68672 0.00000 0.00000 -21.72767 + 15 9PZ 0.00000 0.00000 21.85348 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.93845 0.00000 + 17 10PY 0.00000 34.93903 0.00000 0.00000 -13.29340 + 18 10PZ 0.00000 0.00000 -29.41201 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.32087 0.00000 + 20 11PY 0.00000 0.79780 0.00000 0.00000 0.75585 + 21 11PZ 0.00000 0.00000 -0.45358 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.03658 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.00802 0.00000 + 24 12D-1 0.00000 0.05383 0.00000 0.00000 0.09951 + 25 12D+2 0.00000 0.00000 0.00222 0.00000 0.00000 + 26 12D-2 -0.01190 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.15732 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 -0.21987 0.00000 + 29 13D-1 0.00000 -1.98033 0.00000 0.00000 -1.25139 + 30 13D+2 0.00000 0.00000 -1.13561 0.00000 0.00000 + 31 13D-2 0.06834 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -2.15945 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 6.14155 0.00000 + 34 14D-1 0.00000 -20.19009 0.00000 0.00000 -44.87275 + 35 14D+2 0.00000 0.00000 -5.30559 0.00000 0.00000 + 36 14D-2 1.95454 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 6.28437 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.83748 0.00000 + 39 15D-1 0.00000 2.42610 0.00000 0.00000 -1.56818 + 40 15D+2 0.00000 0.00000 5.03243 0.00000 0.00000 + 41 15D-2 0.13840 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.05040 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.01055 0.00000 + 44 16F-1 0.00000 -0.04293 0.00000 0.00000 -0.01997 + 45 16F+2 0.00000 0.00000 -0.11806 0.00000 0.00000 + 46 16F-2 -0.00528 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 -0.00969 0.00000 + 48 16F-3 0.00000 0.02715 0.00000 0.00000 0.06028 + 49 17F 0 0.00000 0.00000 -0.56150 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -0.08182 0.00000 + 51 17F-1 0.00000 2.96587 0.00000 0.00000 -1.29060 + 52 17F+2 0.00000 0.00000 -0.64257 0.00000 0.00000 + 53 17F-2 0.27558 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -0.58056 0.00000 + 55 17F-3 0.00000 1.34260 0.00000 0.00000 -0.02664 + 56 18F 0 0.00000 0.00000 6.48799 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -1.25426 0.00000 + 58 18F-1 0.00000 5.87582 0.00000 0.00000 0.33266 + 59 18F+2 0.00000 0.00000 7.41143 0.00000 0.00000 + 60 18F-2 -0.44677 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 -2.46617 0.00000 + 62 18F-3 0.00000 1.11305 0.00000 0.00000 1.36592 + 63 19G 0 0.00000 0.00000 -0.09301 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.11353 0.00000 + 65 19G-1 0.00000 0.04840 0.00000 0.00000 0.07638 + 66 19G+2 0.00000 0.00000 -0.12270 0.00000 0.00000 + 67 19G-2 -0.09486 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.02975 0.00000 + 69 19G-3 0.00000 0.13324 0.00000 0.00000 0.07616 + 70 19G+4 0.00000 0.00000 0.07763 0.00000 0.00000 + 71 19G-4 0.02032 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.68719 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -1.11490 0.00000 + 74 20G-1 0.00000 -1.10176 0.00000 0.00000 -1.68061 + 75 20G+2 0.00000 0.00000 0.52970 0.00000 0.00000 + 76 20G-2 0.80198 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 -1.79418 0.00000 + 78 20G-3 0.00000 -1.77437 0.00000 0.00000 -0.07177 + 79 20G+4 0.00000 0.00000 -0.74953 0.00000 0.00000 + 80 20G-4 -0.60737 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.05619 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.15513 0.00000 0.00000 + 83 3S 0.00000 0.00000 3.16570 0.00000 0.00000 + 84 4S 0.00000 0.00000 -20.87505 0.00000 0.00000 + 85 5S 0.00000 0.00000 -31.25009 0.00000 0.00000 + 86 6S 0.00000 0.00000 1.83545 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.06283 0.00000 + 88 7PY 0.00000 -0.12774 0.00000 0.00000 -0.10553 + 89 7PZ 0.00000 0.00000 -0.07020 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.39684 0.00000 + 91 8PY 0.00000 0.50955 0.00000 0.00000 -0.81923 + 92 8PZ 0.00000 0.00000 -0.34986 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -2.57144 0.00000 + 94 9PY 0.00000 9.68672 0.00000 0.00000 21.72767 + 95 9PZ 0.00000 0.00000 21.85348 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -0.93845 0.00000 + 97 10PY 0.00000 -34.93903 0.00000 0.00000 13.29340 + 98 10PZ 0.00000 0.00000 -29.41201 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -0.32087 0.00000 + 100 11PY 0.00000 -0.79780 0.00000 0.00000 -0.75585 + 101 11PZ 0.00000 0.00000 -0.45358 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.03658 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 -0.00802 0.00000 + 104 12D-1 0.00000 0.05383 0.00000 0.00000 0.09951 + 105 12D+2 0.00000 0.00000 -0.00222 0.00000 0.00000 + 106 12D-2 -0.01190 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.15732 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.21987 0.00000 + 109 13D-1 0.00000 -1.98033 0.00000 0.00000 -1.25139 + 110 13D+2 0.00000 0.00000 1.13561 0.00000 0.00000 + 111 13D-2 0.06834 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 2.15945 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 6.14155 0.00000 + 114 14D-1 0.00000 -20.19009 0.00000 0.00000 -44.87275 + 115 14D+2 0.00000 0.00000 5.30559 0.00000 0.00000 + 116 14D-2 1.95454 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -6.28437 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.83748 0.00000 + 119 15D-1 0.00000 2.42610 0.00000 0.00000 -1.56818 + 120 15D+2 0.00000 0.00000 -5.03243 0.00000 0.00000 + 121 15D-2 0.13840 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.05040 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.01055 0.00000 + 124 16F-1 0.00000 0.04293 0.00000 0.00000 0.01997 + 125 16F+2 0.00000 0.00000 -0.11806 0.00000 0.00000 + 126 16F-2 0.00528 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00969 0.00000 + 128 16F-3 0.00000 -0.02715 0.00000 0.00000 -0.06028 + 129 17F 0 0.00000 0.00000 -0.56150 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.08182 0.00000 + 131 17F-1 0.00000 -2.96587 0.00000 0.00000 1.29060 + 132 17F+2 0.00000 0.00000 -0.64257 0.00000 0.00000 + 133 17F-2 -0.27558 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.58056 0.00000 + 135 17F-3 0.00000 -1.34260 0.00000 0.00000 0.02664 + 136 18F 0 0.00000 0.00000 6.48799 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 1.25426 0.00000 + 138 18F-1 0.00000 -5.87582 0.00000 0.00000 -0.33266 + 139 18F+2 0.00000 0.00000 7.41143 0.00000 0.00000 + 140 18F-2 0.44677 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 2.46617 0.00000 + 142 18F-3 0.00000 -1.11305 0.00000 0.00000 -1.36592 + 143 19G 0 0.00000 0.00000 0.09301 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.11353 0.00000 + 145 19G-1 0.00000 0.04840 0.00000 0.00000 0.07638 + 146 19G+2 0.00000 0.00000 0.12270 0.00000 0.00000 + 147 19G-2 -0.09486 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.02975 0.00000 + 149 19G-3 0.00000 0.13324 0.00000 0.00000 0.07616 + 150 19G+4 0.00000 0.00000 -0.07763 0.00000 0.00000 + 151 19G-4 0.02032 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.68719 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 -1.11490 0.00000 + 154 20G-1 0.00000 -1.10176 0.00000 0.00000 -1.68061 + 155 20G+2 0.00000 0.00000 -0.52970 0.00000 0.00000 + 156 20G-2 0.80198 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 -1.79418 0.00000 + 158 20G-3 0.00000 -1.77437 0.00000 0.00000 -0.07177 + 159 20G+4 0.00000 0.00000 0.74953 0.00000 0.00000 + 160 20G-4 -0.60737 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.01003 0.02293 0.00000 -0.01962 + 162 2S 0.00000 -1.73279 0.63629 0.00000 -0.47254 + 163 3S 0.00000 25.70574 -12.74692 0.00000 53.77423 + 164 4S 0.00000 -31.19492 15.74871 0.00000 13.17711 + 165 5S 0.00000 -0.65347 0.29728 0.00000 -0.32282 + 166 6PX 0.01259 0.00000 0.00000 0.02129 0.00000 + 167 6PY 0.00000 0.02327 -0.02517 0.00000 0.07090 + 168 6PZ 0.00000 0.01783 -0.03382 0.00000 0.01146 + 169 7PX -0.12506 0.00000 0.00000 -0.18574 0.00000 + 170 7PY 0.00000 -0.04156 0.11034 0.00000 -0.81074 + 171 7PZ 0.00000 0.09006 0.39135 0.00000 -0.21114 + 172 8PX -1.42332 0.00000 0.00000 -5.11205 0.00000 + 173 8PY 0.00000 -8.51989 11.31151 0.00000 -17.46167 + 174 8PZ 0.00000 -8.87053 5.65244 0.00000 -2.14448 + 175 9PX -0.34997 0.00000 0.00000 -1.31170 0.00000 + 176 9PY 0.00000 4.03558 1.58599 0.00000 -2.71234 + 177 9PZ 0.00000 2.60938 -3.52519 0.00000 -0.25655 + 178 10D 0 0.00000 -0.01286 -0.01364 0.00000 0.04036 + 179 10D+1 -0.03662 0.00000 0.00000 -0.03909 0.00000 + 180 10D-1 0.00000 -0.02739 0.00600 0.00000 0.01661 + 181 10D+2 0.00000 -0.01070 -0.03621 0.00000 0.01018 + 182 10D-2 -0.00037 0.00000 0.00000 -0.03639 0.00000 + 183 11D 0 0.00000 0.47262 0.31842 0.00000 -0.89129 + 184 11D+1 0.44229 0.00000 0.00000 0.66011 0.00000 + 185 11D-1 0.00000 1.15023 -0.74355 0.00000 0.19423 + 186 11D+2 0.00000 -0.19971 1.05380 0.00000 -0.94363 + 187 11D-2 0.11562 0.00000 0.00000 0.69837 0.00000 + 188 12D 0 0.00000 -0.03276 0.53789 0.00000 -1.60140 + 189 12D+1 0.69937 0.00000 0.00000 0.90971 0.00000 + 190 12D-1 0.00000 1.01695 0.23791 0.00000 -0.33904 + 191 12D+2 0.00000 -1.01896 2.11890 0.00000 -0.25541 + 192 12D-2 0.18152 0.00000 0.00000 0.55046 0.00000 + 193 13F 0 0.00000 0.00703 -0.05497 0.00000 0.01123 + 194 13F+1 0.02509 0.00000 0.00000 0.00245 0.00000 + 195 13F-1 0.00000 -0.07472 -0.01078 0.00000 0.02075 + 196 13F+2 0.00000 0.06140 -0.05348 0.00000 0.03310 + 197 13F-2 0.00394 0.00000 0.00000 -0.00716 0.00000 + 198 13F+3 0.00753 0.00000 0.00000 0.00826 0.00000 + 199 13F-3 0.00000 0.02057 -0.05955 0.00000 0.05081 + 200 14F 0 0.00000 -0.27161 0.17646 0.00000 -0.39509 + 201 14F+1 -0.57112 0.00000 0.00000 0.14987 0.00000 + 202 14F-1 0.00000 0.14887 -0.43220 0.00000 0.15727 + 203 14F+2 0.00000 -0.09703 0.51707 0.00000 -0.33876 + 204 14F-2 -0.13566 0.00000 0.00000 -0.32922 0.00000 + 205 14F+3 -0.10503 0.00000 0.00000 -0.22278 0.00000 + 206 14F-3 0.00000 -0.13127 0.11572 0.00000 -0.62271 + 207 4 H 1S 0.00000 -0.01003 0.02293 0.00000 0.01962 + 208 2S 0.00000 1.73279 0.63629 0.00000 0.47254 + 209 3S 0.00000 -25.70574 -12.74692 0.00000 -53.77423 + 210 4S 0.00000 31.19492 15.74871 0.00000 -13.17711 + 211 5S 0.00000 0.65347 0.29728 0.00000 0.32282 + 212 6PX -0.01259 0.00000 0.00000 0.02129 0.00000 + 213 6PY 0.00000 0.02327 0.02517 0.00000 0.07090 + 214 6PZ 0.00000 -0.01783 -0.03382 0.00000 -0.01146 + 215 7PX 0.12506 0.00000 0.00000 -0.18574 0.00000 + 216 7PY 0.00000 -0.04156 -0.11034 0.00000 -0.81074 + 217 7PZ 0.00000 -0.09006 0.39135 0.00000 0.21114 + 218 8PX 1.42332 0.00000 0.00000 -5.11205 0.00000 + 219 8PY 0.00000 -8.51989 -11.31151 0.00000 -17.46167 + 220 8PZ 0.00000 8.87053 5.65244 0.00000 2.14448 + 221 9PX 0.34997 0.00000 0.00000 -1.31170 0.00000 + 222 9PY 0.00000 4.03558 -1.58599 0.00000 -2.71234 + 223 9PZ 0.00000 -2.60938 -3.52519 0.00000 0.25655 + 224 10D 0 0.00000 0.01286 -0.01364 0.00000 -0.04036 + 225 10D+1 0.03662 0.00000 0.00000 -0.03909 0.00000 + 226 10D-1 0.00000 -0.02739 -0.00600 0.00000 0.01661 + 227 10D+2 0.00000 0.01070 -0.03621 0.00000 -0.01018 + 228 10D-2 -0.00037 0.00000 0.00000 0.03639 0.00000 + 229 11D 0 0.00000 -0.47262 0.31842 0.00000 0.89129 + 230 11D+1 -0.44229 0.00000 0.00000 0.66011 0.00000 + 231 11D-1 0.00000 1.15023 0.74355 0.00000 0.19423 + 232 11D+2 0.00000 0.19971 1.05380 0.00000 0.94363 + 233 11D-2 0.11562 0.00000 0.00000 -0.69837 0.00000 + 234 12D 0 0.00000 0.03276 0.53789 0.00000 1.60140 + 235 12D+1 -0.69937 0.00000 0.00000 0.90971 0.00000 + 236 12D-1 0.00000 1.01695 -0.23791 0.00000 -0.33904 + 237 12D+2 0.00000 1.01896 2.11890 0.00000 0.25541 + 238 12D-2 0.18152 0.00000 0.00000 -0.55046 0.00000 + 239 13F 0 0.00000 -0.00703 -0.05497 0.00000 -0.01123 + 240 13F+1 -0.02509 0.00000 0.00000 0.00245 0.00000 + 241 13F-1 0.00000 -0.07472 0.01078 0.00000 0.02075 + 242 13F+2 0.00000 -0.06140 -0.05348 0.00000 -0.03310 + 243 13F-2 0.00394 0.00000 0.00000 0.00716 0.00000 + 244 13F+3 -0.00753 0.00000 0.00000 0.00826 0.00000 + 245 13F-3 0.00000 0.02057 0.05955 0.00000 0.05081 + 246 14F 0 0.00000 0.27161 0.17646 0.00000 0.39509 + 247 14F+1 0.57112 0.00000 0.00000 0.14987 0.00000 + 248 14F-1 0.00000 0.14887 0.43220 0.00000 0.15727 + 249 14F+2 0.00000 0.09703 0.51707 0.00000 0.33876 + 250 14F-2 -0.13566 0.00000 0.00000 0.32922 0.00000 + 251 14F+3 0.10503 0.00000 0.00000 -0.22278 0.00000 + 252 14F-3 0.00000 -0.13127 -0.11572 0.00000 -0.62271 + 253 5 H 1S 0.00000 -0.01003 -0.02293 0.00000 0.01962 + 254 2S 0.00000 1.73279 -0.63629 0.00000 0.47254 + 255 3S 0.00000 -25.70574 12.74692 0.00000 -53.77423 + 256 4S 0.00000 31.19492 -15.74871 0.00000 -13.17711 + 257 5S 0.00000 0.65347 -0.29728 0.00000 0.32282 + 258 6PX 0.01259 0.00000 0.00000 -0.02129 0.00000 + 259 6PY 0.00000 -0.02327 0.02517 0.00000 -0.07090 + 260 6PZ 0.00000 0.01783 -0.03382 0.00000 0.01146 + 261 7PX -0.12506 0.00000 0.00000 0.18574 0.00000 + 262 7PY 0.00000 0.04156 -0.11034 0.00000 0.81074 + 263 7PZ 0.00000 0.09006 0.39135 0.00000 -0.21114 + 264 8PX -1.42332 0.00000 0.00000 5.11205 0.00000 + 265 8PY 0.00000 8.51989 -11.31151 0.00000 17.46167 + 266 8PZ 0.00000 -8.87053 5.65244 0.00000 -2.14448 + 267 9PX -0.34997 0.00000 0.00000 1.31170 0.00000 + 268 9PY 0.00000 -4.03558 -1.58599 0.00000 2.71234 + 269 9PZ 0.00000 2.60938 -3.52519 0.00000 -0.25655 + 270 10D 0 0.00000 0.01286 0.01364 0.00000 -0.04036 + 271 10D+1 0.03662 0.00000 0.00000 -0.03909 0.00000 + 272 10D-1 0.00000 -0.02739 0.00600 0.00000 0.01661 + 273 10D+2 0.00000 0.01070 0.03621 0.00000 -0.01018 + 274 10D-2 -0.00037 0.00000 0.00000 0.03639 0.00000 + 275 11D 0 0.00000 -0.47262 -0.31842 0.00000 0.89129 + 276 11D+1 -0.44229 0.00000 0.00000 0.66011 0.00000 + 277 11D-1 0.00000 1.15023 -0.74355 0.00000 0.19423 + 278 11D+2 0.00000 0.19971 -1.05380 0.00000 0.94363 + 279 11D-2 0.11562 0.00000 0.00000 -0.69837 0.00000 + 280 12D 0 0.00000 0.03276 -0.53789 0.00000 1.60140 + 281 12D+1 -0.69937 0.00000 0.00000 0.90971 0.00000 + 282 12D-1 0.00000 1.01695 0.23791 0.00000 -0.33904 + 283 12D+2 0.00000 1.01896 -2.11890 0.00000 0.25541 + 284 12D-2 0.18152 0.00000 0.00000 -0.55046 0.00000 + 285 13F 0 0.00000 0.00703 -0.05497 0.00000 0.01123 + 286 13F+1 0.02509 0.00000 0.00000 -0.00245 0.00000 + 287 13F-1 0.00000 0.07472 0.01078 0.00000 -0.02075 + 288 13F+2 0.00000 0.06140 -0.05348 0.00000 0.03310 + 289 13F-2 -0.00394 0.00000 0.00000 -0.00716 0.00000 + 290 13F+3 0.00753 0.00000 0.00000 -0.00826 0.00000 + 291 13F-3 0.00000 -0.02057 0.05955 0.00000 -0.05081 + 292 14F 0 0.00000 -0.27161 0.17646 0.00000 -0.39509 + 293 14F+1 -0.57112 0.00000 0.00000 -0.14987 0.00000 + 294 14F-1 0.00000 -0.14887 0.43220 0.00000 -0.15727 + 295 14F+2 0.00000 -0.09703 0.51707 0.00000 -0.33876 + 296 14F-2 0.13566 0.00000 0.00000 -0.32922 0.00000 + 297 14F+3 -0.10503 0.00000 0.00000 0.22278 0.00000 + 298 14F-3 0.00000 0.13127 -0.11572 0.00000 0.62271 + 299 6 H 1S 0.00000 0.01003 -0.02293 0.00000 -0.01962 + 300 2S 0.00000 -1.73279 -0.63629 0.00000 -0.47254 + 301 3S 0.00000 25.70574 12.74692 0.00000 53.77423 + 302 4S 0.00000 -31.19492 -15.74871 0.00000 13.17711 + 303 5S 0.00000 -0.65347 -0.29728 0.00000 -0.32282 + 304 6PX -0.01259 0.00000 0.00000 -0.02129 0.00000 + 305 6PY 0.00000 -0.02327 -0.02517 0.00000 -0.07090 + 306 6PZ 0.00000 -0.01783 -0.03382 0.00000 -0.01146 + 307 7PX 0.12506 0.00000 0.00000 0.18574 0.00000 + 308 7PY 0.00000 0.04156 0.11034 0.00000 0.81074 + 309 7PZ 0.00000 -0.09006 0.39135 0.00000 0.21114 + 310 8PX 1.42332 0.00000 0.00000 5.11205 0.00000 + 311 8PY 0.00000 8.51989 11.31151 0.00000 17.46167 + 312 8PZ 0.00000 8.87053 5.65244 0.00000 2.14448 + 313 9PX 0.34997 0.00000 0.00000 1.31170 0.00000 + 314 9PY 0.00000 -4.03558 1.58599 0.00000 2.71234 + 315 9PZ 0.00000 -2.60938 -3.52519 0.00000 0.25655 + 316 10D 0 0.00000 -0.01286 0.01364 0.00000 0.04036 + 317 10D+1 -0.03662 0.00000 0.00000 -0.03909 0.00000 + 318 10D-1 0.00000 -0.02739 -0.00600 0.00000 0.01661 + 319 10D+2 0.00000 -0.01070 0.03621 0.00000 0.01018 + 320 10D-2 -0.00037 0.00000 0.00000 -0.03639 0.00000 + 321 11D 0 0.00000 0.47262 -0.31842 0.00000 -0.89129 + 322 11D+1 0.44229 0.00000 0.00000 0.66011 0.00000 + 323 11D-1 0.00000 1.15023 0.74355 0.00000 0.19423 + 324 11D+2 0.00000 -0.19971 -1.05380 0.00000 -0.94363 + 325 11D-2 0.11562 0.00000 0.00000 0.69837 0.00000 + 326 12D 0 0.00000 -0.03276 -0.53789 0.00000 -1.60140 + 327 12D+1 0.69937 0.00000 0.00000 0.90971 0.00000 + 328 12D-1 0.00000 1.01695 -0.23791 0.00000 -0.33904 + 329 12D+2 0.00000 -1.01896 -2.11890 0.00000 -0.25541 + 330 12D-2 0.18152 0.00000 0.00000 0.55046 0.00000 + 331 13F 0 0.00000 -0.00703 -0.05497 0.00000 -0.01123 + 332 13F+1 -0.02509 0.00000 0.00000 -0.00245 0.00000 + 333 13F-1 0.00000 0.07472 -0.01078 0.00000 -0.02075 + 334 13F+2 0.00000 -0.06140 -0.05348 0.00000 -0.03310 + 335 13F-2 -0.00394 0.00000 0.00000 0.00716 0.00000 + 336 13F+3 -0.00753 0.00000 0.00000 -0.00826 0.00000 + 337 13F-3 0.00000 -0.02057 -0.05955 0.00000 -0.05081 + 338 14F 0 0.00000 0.27161 0.17646 0.00000 0.39509 + 339 14F+1 0.57112 0.00000 0.00000 -0.14987 0.00000 + 340 14F-1 0.00000 -0.14887 -0.43220 0.00000 -0.15727 + 341 14F+2 0.00000 0.09703 0.51707 0.00000 0.33876 + 342 14F-2 0.13566 0.00000 0.00000 0.32922 0.00000 + 343 14F+3 0.10503 0.00000 0.00000 0.22278 0.00000 + 344 14F-3 0.00000 0.13127 0.11572 0.00000 0.62271 + 186 187 188 189 190 + (B1U)--V (AG)--V (B3U)--V (B2U)--V (B1G)--V + Eigenvalues -- 3.30565 3.30833 3.38309 3.40208 3.46068 + 1 1 C 1S 0.01841 0.00718 0.00000 0.00000 0.00000 + 2 2S -0.09758 -0.07222 0.00000 0.00000 0.00000 + 3 3S -0.58091 -1.84820 0.00000 0.00000 0.00000 + 4 4S -5.99354 2.80990 0.00000 0.00000 0.00000 + 5 5S 13.28615 11.64141 0.00000 0.00000 0.00000 + 6 6S -0.55260 0.79622 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.07308 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.03383 0.00000 + 9 7PZ 0.08109 -0.04800 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.55312 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.04039 0.00000 + 12 8PZ 0.33050 -0.11295 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 2.95303 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 5.45618 0.00000 + 15 9PZ 8.52389 0.63122 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 -0.11128 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 2.59481 0.00000 + 18 10PZ 0.05768 2.47146 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.02059 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.14328 0.00000 + 21 11PZ 0.93538 0.10017 0.00000 0.00000 0.00000 + 22 12D 0 -0.06030 0.02111 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.07832 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.04608 0.00000 + 25 12D+2 -0.03723 0.02694 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.06455 + 27 13D 0 0.06728 -0.57724 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 -0.88857 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 -1.06225 0.00000 + 30 13D+2 0.48054 -0.20715 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.67246 + 32 14D 0 0.29970 -0.47418 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 3.68764 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 5.66384 0.00000 + 35 14D+2 -2.82807 -0.40033 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.69756 + 37 15D 0 2.13456 -2.82537 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.20390 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 1.45172 0.00000 + 40 15D+2 0.70532 -1.70337 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.50979 + 42 16F 0 -0.00737 -0.04643 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.04560 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 -0.01526 0.00000 + 45 16F+2 -0.02197 -0.07656 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.03536 + 47 16F+3 0.00000 0.00000 0.00870 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.02615 0.00000 + 49 17F 0 0.44227 0.05787 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.50851 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.30412 0.00000 + 52 17F+2 1.00419 0.70722 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.17432 + 54 17F+3 0.00000 0.00000 -0.17643 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.41565 0.00000 + 56 18F 0 -1.32322 -0.12554 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -1.31213 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.19997 0.00000 + 59 18F+2 -0.00087 -0.17993 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.80204 + 61 18F+3 0.00000 0.00000 -0.36275 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.38544 0.00000 + 63 19G 0 -0.00844 -0.03679 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 -0.10334 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.06451 0.00000 + 66 19G+2 -0.08095 0.00616 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.02308 + 68 19G+3 0.00000 0.00000 0.02702 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.06447 0.00000 + 70 19G+4 -0.11963 0.08431 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.10506 + 72 20G 0 -1.40130 0.44992 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 1.53562 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.53083 0.00000 + 75 20G+2 -1.83542 0.19878 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.13576 + 77 20G+3 0.00000 0.00000 -0.50540 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 -0.72142 0.00000 + 79 20G+4 0.41707 -0.80838 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.49879 + 81 2 C 1S -0.01841 0.00718 0.00000 0.00000 0.00000 + 82 2S 0.09758 -0.07222 0.00000 0.00000 0.00000 + 83 3S 0.58091 -1.84820 0.00000 0.00000 0.00000 + 84 4S 5.99354 2.80990 0.00000 0.00000 0.00000 + 85 5S -13.28615 11.64141 0.00000 0.00000 0.00000 + 86 6S 0.55260 0.79622 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.07308 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.03383 0.00000 + 89 7PZ 0.08109 0.04800 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.55312 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.04039 0.00000 + 92 8PZ 0.33050 0.11295 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 2.95303 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 5.45618 0.00000 + 95 9PZ 8.52389 -0.63122 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 -0.11128 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 2.59481 0.00000 + 98 10PZ 0.05768 -2.47146 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.02059 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.14328 0.00000 + 101 11PZ 0.93538 -0.10017 0.00000 0.00000 0.00000 + 102 12D 0 0.06030 0.02111 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 -0.07832 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.04608 0.00000 + 105 12D+2 0.03723 0.02694 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.06455 + 107 13D 0 -0.06728 -0.57724 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.88857 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 1.06225 0.00000 + 110 13D+2 -0.48054 -0.20715 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 -0.67246 + 112 14D 0 -0.29970 -0.47418 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -3.68764 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -5.66384 0.00000 + 115 14D+2 2.82807 -0.40033 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 -1.69756 + 117 15D 0 -2.13456 -2.82537 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.20390 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -1.45172 0.00000 + 120 15D+2 -0.70532 -1.70337 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 -0.50979 + 122 16F 0 -0.00737 0.04643 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.04560 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.01526 0.00000 + 125 16F+2 -0.02197 0.07656 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.03536 + 127 16F+3 0.00000 0.00000 0.00870 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.02615 0.00000 + 129 17F 0 0.44227 -0.05787 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 -0.50851 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.30412 0.00000 + 132 17F+2 1.00419 -0.70722 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.17432 + 134 17F+3 0.00000 0.00000 -0.17643 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 -0.41565 0.00000 + 136 18F 0 -1.32322 0.12554 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -1.31213 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.19997 0.00000 + 139 18F+2 -0.00087 0.17993 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.80204 + 141 18F+3 0.00000 0.00000 -0.36275 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.38544 0.00000 + 143 19G 0 0.00844 -0.03679 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.10334 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.06451 0.00000 + 146 19G+2 0.08095 0.00616 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 -0.02308 + 148 19G+3 0.00000 0.00000 -0.02702 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.06447 0.00000 + 150 19G+4 0.11963 0.08431 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.10506 + 152 20G 0 1.40130 0.44992 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -1.53562 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.53083 0.00000 + 155 20G+2 1.83542 0.19878 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 -0.13576 + 157 20G+3 0.00000 0.00000 0.50540 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.72142 0.00000 + 159 20G+4 -0.41707 -0.80838 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 -0.49879 + 161 3 H 1S -0.00004 -0.01473 0.00000 -0.01036 0.00000 + 162 2S -1.21915 1.22055 0.00000 -1.18609 0.00000 + 163 3S -2.00363 -5.02636 0.00000 -3.88846 0.00000 + 164 4S 1.25770 -3.86529 0.00000 -1.69917 0.00000 + 165 5S -0.51381 -0.06218 0.00000 -0.12483 0.00000 + 166 6PX 0.00000 0.00000 0.02663 0.00000 0.07927 + 167 6PY -0.01992 -0.05522 0.00000 -0.00550 0.00000 + 168 6PZ 0.03052 -0.02859 0.00000 0.00030 0.00000 + 169 7PX 0.00000 0.00000 -0.23667 0.00000 -0.88886 + 170 7PY 0.21142 0.51819 0.00000 0.05995 0.00000 + 171 7PZ -0.28898 0.19739 0.00000 -0.10513 0.00000 + 172 8PX 0.00000 0.00000 -1.11833 0.00000 2.89360 + 173 8PY 0.39337 0.87356 0.00000 0.42465 0.00000 + 174 8PZ -2.82733 1.00695 0.00000 -0.15348 0.00000 + 175 9PX 0.00000 0.00000 -0.06057 0.00000 1.08778 + 176 9PY 1.19596 -1.32352 0.00000 -0.03136 0.00000 + 177 9PZ -2.48081 1.92299 0.00000 -0.31534 0.00000 + 178 10D 0 -0.04711 -0.01132 0.00000 0.00012 0.00000 + 179 10D+1 0.00000 0.00000 0.02766 0.00000 0.00850 + 180 10D-1 0.00344 -0.00702 0.00000 0.04430 0.00000 + 181 10D+2 -0.00540 0.04293 0.00000 0.01084 0.00000 + 182 10D-2 0.00000 0.00000 -0.03721 0.00000 0.05608 + 183 11D 0 1.04944 0.08367 0.00000 -0.17621 0.00000 + 184 11D+1 0.00000 0.00000 -0.39725 0.00000 -0.15269 + 185 11D-1 0.32493 -0.24091 0.00000 -0.42386 0.00000 + 186 11D+2 0.19480 -0.34164 0.00000 -0.34362 0.00000 + 187 11D-2 0.00000 0.00000 0.45126 0.00000 -0.87547 + 188 12D 0 1.80599 -0.43524 0.00000 0.11157 0.00000 + 189 12D+1 0.00000 0.00000 -0.10701 0.00000 -0.32413 + 190 12D-1 0.38684 0.02908 0.00000 -0.70921 0.00000 + 191 12D+2 0.23389 -0.86173 0.00000 -0.66920 0.00000 + 192 12D-2 0.00000 0.00000 0.06778 0.00000 -1.16191 + 193 13F 0 -0.00634 -0.00712 0.00000 0.04900 0.00000 + 194 13F+1 0.00000 0.00000 -0.01214 0.00000 0.00253 + 195 13F-1 -0.04029 0.01848 0.00000 0.01033 0.00000 + 196 13F+2 0.00821 -0.03266 0.00000 0.02836 0.00000 + 197 13F-2 0.00000 0.00000 0.00311 0.00000 0.03028 + 198 13F+3 0.00000 0.00000 -0.01133 0.00000 -0.02896 + 199 13F-3 -0.01334 -0.01508 0.00000 0.00798 0.00000 + 200 14F 0 -0.54392 0.03706 0.00000 -0.43059 0.00000 + 201 14F+1 0.00000 0.00000 0.23405 0.00000 -0.18883 + 202 14F-1 -0.58660 0.27259 0.00000 0.60002 0.00000 + 203 14F+2 -0.29955 0.49361 0.00000 -0.39742 0.00000 + 204 14F-2 0.00000 0.00000 0.32504 0.00000 0.39229 + 205 14F+3 0.00000 0.00000 0.05778 0.00000 -0.45051 + 206 14F-3 -0.03996 0.53225 0.00000 0.31540 0.00000 + 207 4 H 1S -0.00004 -0.01473 0.00000 0.01036 0.00000 + 208 2S -1.21915 1.22055 0.00000 1.18609 0.00000 + 209 3S -2.00363 -5.02636 0.00000 3.88846 0.00000 + 210 4S 1.25770 -3.86529 0.00000 1.69917 0.00000 + 211 5S -0.51381 -0.06218 0.00000 0.12483 0.00000 + 212 6PX 0.00000 0.00000 0.02663 0.00000 -0.07927 + 213 6PY 0.01992 0.05522 0.00000 -0.00550 0.00000 + 214 6PZ 0.03052 -0.02859 0.00000 -0.00030 0.00000 + 215 7PX 0.00000 0.00000 -0.23667 0.00000 0.88886 + 216 7PY -0.21142 -0.51819 0.00000 0.05995 0.00000 + 217 7PZ -0.28898 0.19739 0.00000 0.10513 0.00000 + 218 8PX 0.00000 0.00000 -1.11833 0.00000 -2.89360 + 219 8PY -0.39337 -0.87356 0.00000 0.42465 0.00000 + 220 8PZ -2.82733 1.00695 0.00000 0.15348 0.00000 + 221 9PX 0.00000 0.00000 -0.06057 0.00000 -1.08778 + 222 9PY -1.19596 1.32352 0.00000 -0.03136 0.00000 + 223 9PZ -2.48081 1.92299 0.00000 0.31534 0.00000 + 224 10D 0 -0.04711 -0.01132 0.00000 -0.00012 0.00000 + 225 10D+1 0.00000 0.00000 0.02766 0.00000 -0.00850 + 226 10D-1 -0.00344 0.00702 0.00000 0.04430 0.00000 + 227 10D+2 -0.00540 0.04293 0.00000 -0.01084 0.00000 + 228 10D-2 0.00000 0.00000 0.03721 0.00000 0.05608 + 229 11D 0 1.04944 0.08367 0.00000 0.17621 0.00000 + 230 11D+1 0.00000 0.00000 -0.39725 0.00000 0.15269 + 231 11D-1 -0.32493 0.24091 0.00000 -0.42386 0.00000 + 232 11D+2 0.19480 -0.34164 0.00000 0.34362 0.00000 + 233 11D-2 0.00000 0.00000 -0.45126 0.00000 -0.87547 + 234 12D 0 1.80599 -0.43524 0.00000 -0.11157 0.00000 + 235 12D+1 0.00000 0.00000 -0.10701 0.00000 0.32413 + 236 12D-1 -0.38684 -0.02908 0.00000 -0.70921 0.00000 + 237 12D+2 0.23389 -0.86173 0.00000 0.66920 0.00000 + 238 12D-2 0.00000 0.00000 -0.06778 0.00000 -1.16191 + 239 13F 0 -0.00634 -0.00712 0.00000 -0.04900 0.00000 + 240 13F+1 0.00000 0.00000 -0.01214 0.00000 -0.00253 + 241 13F-1 0.04029 -0.01848 0.00000 0.01033 0.00000 + 242 13F+2 0.00821 -0.03266 0.00000 -0.02836 0.00000 + 243 13F-2 0.00000 0.00000 -0.00311 0.00000 0.03028 + 244 13F+3 0.00000 0.00000 -0.01133 0.00000 0.02896 + 245 13F-3 0.01334 0.01508 0.00000 0.00798 0.00000 + 246 14F 0 -0.54392 0.03706 0.00000 0.43059 0.00000 + 247 14F+1 0.00000 0.00000 0.23405 0.00000 0.18883 + 248 14F-1 0.58660 -0.27259 0.00000 0.60002 0.00000 + 249 14F+2 -0.29955 0.49361 0.00000 0.39742 0.00000 + 250 14F-2 0.00000 0.00000 -0.32504 0.00000 0.39229 + 251 14F+3 0.00000 0.00000 0.05778 0.00000 0.45051 + 252 14F-3 0.03996 -0.53225 0.00000 0.31540 0.00000 + 253 5 H 1S 0.00004 -0.01473 0.00000 -0.01036 0.00000 + 254 2S 1.21915 1.22055 0.00000 -1.18609 0.00000 + 255 3S 2.00363 -5.02636 0.00000 -3.88846 0.00000 + 256 4S -1.25770 -3.86529 0.00000 -1.69917 0.00000 + 257 5S 0.51381 -0.06218 0.00000 -0.12483 0.00000 + 258 6PX 0.00000 0.00000 0.02663 0.00000 0.07927 + 259 6PY 0.01992 -0.05522 0.00000 -0.00550 0.00000 + 260 6PZ 0.03052 0.02859 0.00000 -0.00030 0.00000 + 261 7PX 0.00000 0.00000 -0.23667 0.00000 -0.88886 + 262 7PY -0.21142 0.51819 0.00000 0.05995 0.00000 + 263 7PZ -0.28898 -0.19739 0.00000 0.10513 0.00000 + 264 8PX 0.00000 0.00000 -1.11833 0.00000 2.89360 + 265 8PY -0.39337 0.87356 0.00000 0.42465 0.00000 + 266 8PZ -2.82733 -1.00695 0.00000 0.15348 0.00000 + 267 9PX 0.00000 0.00000 -0.06057 0.00000 1.08778 + 268 9PY -1.19596 -1.32352 0.00000 -0.03136 0.00000 + 269 9PZ -2.48081 -1.92299 0.00000 0.31534 0.00000 + 270 10D 0 0.04711 -0.01132 0.00000 0.00012 0.00000 + 271 10D+1 0.00000 0.00000 -0.02766 0.00000 -0.00850 + 272 10D-1 0.00344 0.00702 0.00000 -0.04430 0.00000 + 273 10D+2 0.00540 0.04293 0.00000 0.01084 0.00000 + 274 10D-2 0.00000 0.00000 -0.03721 0.00000 0.05608 + 275 11D 0 -1.04944 0.08367 0.00000 -0.17621 0.00000 + 276 11D+1 0.00000 0.00000 0.39725 0.00000 0.15269 + 277 11D-1 0.32493 0.24091 0.00000 0.42386 0.00000 + 278 11D+2 -0.19480 -0.34164 0.00000 -0.34362 0.00000 + 279 11D-2 0.00000 0.00000 0.45126 0.00000 -0.87547 + 280 12D 0 -1.80599 -0.43524 0.00000 0.11157 0.00000 + 281 12D+1 0.00000 0.00000 0.10701 0.00000 0.32413 + 282 12D-1 0.38684 -0.02908 0.00000 0.70921 0.00000 + 283 12D+2 -0.23389 -0.86173 0.00000 -0.66920 0.00000 + 284 12D-2 0.00000 0.00000 0.06778 0.00000 -1.16191 + 285 13F 0 -0.00634 0.00712 0.00000 -0.04900 0.00000 + 286 13F+1 0.00000 0.00000 -0.01214 0.00000 0.00253 + 287 13F-1 0.04029 0.01848 0.00000 0.01033 0.00000 + 288 13F+2 0.00821 0.03266 0.00000 -0.02836 0.00000 + 289 13F-2 0.00000 0.00000 -0.00311 0.00000 -0.03028 + 290 13F+3 0.00000 0.00000 -0.01133 0.00000 -0.02896 + 291 13F-3 0.01334 -0.01508 0.00000 0.00798 0.00000 + 292 14F 0 -0.54392 -0.03706 0.00000 0.43059 0.00000 + 293 14F+1 0.00000 0.00000 0.23405 0.00000 -0.18883 + 294 14F-1 0.58660 0.27259 0.00000 0.60002 0.00000 + 295 14F+2 -0.29955 -0.49361 0.00000 0.39742 0.00000 + 296 14F-2 0.00000 0.00000 -0.32504 0.00000 -0.39229 + 297 14F+3 0.00000 0.00000 0.05778 0.00000 -0.45051 + 298 14F-3 0.03996 0.53225 0.00000 0.31540 0.00000 + 299 6 H 1S 0.00004 -0.01473 0.00000 0.01036 0.00000 + 300 2S 1.21915 1.22055 0.00000 1.18609 0.00000 + 301 3S 2.00363 -5.02636 0.00000 3.88846 0.00000 + 302 4S -1.25770 -3.86529 0.00000 1.69917 0.00000 + 303 5S 0.51381 -0.06218 0.00000 0.12483 0.00000 + 304 6PX 0.00000 0.00000 0.02663 0.00000 -0.07927 + 305 6PY -0.01992 0.05522 0.00000 -0.00550 0.00000 + 306 6PZ 0.03052 0.02859 0.00000 0.00030 0.00000 + 307 7PX 0.00000 0.00000 -0.23667 0.00000 0.88886 + 308 7PY 0.21142 -0.51819 0.00000 0.05995 0.00000 + 309 7PZ -0.28898 -0.19739 0.00000 -0.10513 0.00000 + 310 8PX 0.00000 0.00000 -1.11833 0.00000 -2.89360 + 311 8PY 0.39337 -0.87356 0.00000 0.42465 0.00000 + 312 8PZ -2.82733 -1.00695 0.00000 -0.15348 0.00000 + 313 9PX 0.00000 0.00000 -0.06057 0.00000 -1.08778 + 314 9PY 1.19596 1.32352 0.00000 -0.03136 0.00000 + 315 9PZ -2.48081 -1.92299 0.00000 -0.31534 0.00000 + 316 10D 0 0.04711 -0.01132 0.00000 -0.00012 0.00000 + 317 10D+1 0.00000 0.00000 -0.02766 0.00000 0.00850 + 318 10D-1 -0.00344 -0.00702 0.00000 -0.04430 0.00000 + 319 10D+2 0.00540 0.04293 0.00000 -0.01084 0.00000 + 320 10D-2 0.00000 0.00000 0.03721 0.00000 0.05608 + 321 11D 0 -1.04944 0.08367 0.00000 0.17621 0.00000 + 322 11D+1 0.00000 0.00000 0.39725 0.00000 -0.15269 + 323 11D-1 -0.32493 -0.24091 0.00000 0.42386 0.00000 + 324 11D+2 -0.19480 -0.34164 0.00000 0.34362 0.00000 + 325 11D-2 0.00000 0.00000 -0.45126 0.00000 -0.87547 + 326 12D 0 -1.80599 -0.43524 0.00000 -0.11157 0.00000 + 327 12D+1 0.00000 0.00000 0.10701 0.00000 -0.32413 + 328 12D-1 -0.38684 0.02908 0.00000 0.70921 0.00000 + 329 12D+2 -0.23389 -0.86173 0.00000 0.66920 0.00000 + 330 12D-2 0.00000 0.00000 -0.06778 0.00000 -1.16191 + 331 13F 0 -0.00634 0.00712 0.00000 0.04900 0.00000 + 332 13F+1 0.00000 0.00000 -0.01214 0.00000 -0.00253 + 333 13F-1 -0.04029 -0.01848 0.00000 0.01033 0.00000 + 334 13F+2 0.00821 0.03266 0.00000 0.02836 0.00000 + 335 13F-2 0.00000 0.00000 0.00311 0.00000 -0.03028 + 336 13F+3 0.00000 0.00000 -0.01133 0.00000 0.02896 + 337 13F-3 -0.01334 0.01508 0.00000 0.00798 0.00000 + 338 14F 0 -0.54392 -0.03706 0.00000 -0.43059 0.00000 + 339 14F+1 0.00000 0.00000 0.23405 0.00000 0.18883 + 340 14F-1 -0.58660 -0.27259 0.00000 0.60002 0.00000 + 341 14F+2 -0.29955 -0.49361 0.00000 -0.39742 0.00000 + 342 14F-2 0.00000 0.00000 0.32504 0.00000 -0.39229 + 343 14F+3 0.00000 0.00000 0.05778 0.00000 0.45051 + 344 14F-3 -0.03996 -0.53225 0.00000 0.31540 0.00000 + 191 192 193 194 195 + (B2U)--V (B3G)--V (B1U)--V (AU)--V (AG)--V + Eigenvalues -- 3.63547 3.63868 3.64993 3.66727 3.69194 + 1 1 C 1S 0.00000 0.00000 0.01773 0.00000 0.04026 + 2 2S 0.00000 0.00000 -0.12428 0.00000 -0.16842 + 3 3S 0.00000 0.00000 -2.58629 0.00000 -2.60566 + 4 4S 0.00000 0.00000 13.94623 0.00000 4.44592 + 5 5S 0.00000 0.00000 -4.45063 0.00000 9.69462 + 6 6S 0.00000 0.00000 1.19699 0.00000 1.64034 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.06122 0.01802 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.05620 0.00000 0.05471 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY -0.35319 -0.38780 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.23218 0.00000 1.38229 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 3.49118 3.22717 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -5.34669 0.00000 0.27983 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 9.70903 17.78219 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 11.51695 0.00000 -1.67680 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.22317 -0.05180 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.16495 0.00000 -0.43349 + 22 12D 0 0.00000 0.00000 -0.03226 0.00000 0.07069 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00288 0.01856 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.01463 0.00000 0.03465 + 26 12D-2 0.00000 0.00000 0.00000 0.06583 0.00000 + 27 13D 0 0.00000 0.00000 0.34938 0.00000 -0.47960 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 -0.17653 -0.20876 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.12524 0.00000 -0.75100 + 31 13D-2 0.00000 0.00000 0.00000 -0.54636 0.00000 + 32 14D 0 0.00000 0.00000 5.76121 0.00000 3.34701 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 7.25948 19.12978 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 9.84825 0.00000 -2.07290 + 36 14D-2 0.00000 0.00000 0.00000 5.98638 0.00000 + 37 15D 0 0.00000 0.00000 0.20819 0.00000 0.78335 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 4.22417 2.51960 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.55062 0.00000 -0.40200 + 41 15D-2 0.00000 0.00000 0.00000 -0.24351 0.00000 + 42 16F 0 0.00000 0.00000 -0.03134 0.00000 -0.02029 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 -0.00410 0.02756 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00794 0.00000 -0.04536 + 46 16F-2 0.00000 0.00000 0.00000 0.03715 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 -0.02389 -0.03082 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.24856 0.00000 -0.15337 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.23783 -2.14115 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -1.82452 0.00000 -0.00380 + 53 17F-2 0.00000 0.00000 0.00000 -2.35145 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 1.04572 0.35602 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -1.63968 0.00000 0.53715 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.62444 -0.45498 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 -4.28884 0.00000 0.51981 + 60 18F-2 0.00000 0.00000 0.00000 -2.59926 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.21357 -0.73996 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.06069 0.00000 -0.03023 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.03195 -0.14643 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.19082 0.00000 0.09288 + 67 19G-2 0.00000 0.00000 0.00000 -0.11779 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 -0.05441 -0.00471 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.09413 0.00000 0.04586 + 71 19G-4 0.00000 0.00000 0.00000 0.17979 0.00000 + 72 20G 0 0.00000 0.00000 0.52397 0.00000 0.81961 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 1.00845 -0.05227 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 2.47766 0.00000 -0.47849 + 76 20G-2 0.00000 0.00000 0.00000 2.36166 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.40035 -0.12709 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 -1.05212 0.00000 0.24517 + 80 20G-4 0.00000 0.00000 0.00000 -0.94118 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.01773 0.00000 0.04026 + 82 2S 0.00000 0.00000 0.12428 0.00000 -0.16842 + 83 3S 0.00000 0.00000 2.58629 0.00000 -2.60566 + 84 4S 0.00000 0.00000 -13.94623 0.00000 4.44592 + 85 5S 0.00000 0.00000 4.45063 0.00000 9.69462 + 86 6S 0.00000 0.00000 -1.19699 0.00000 1.64034 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.06122 -0.01802 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.05620 0.00000 -0.05471 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY -0.35319 0.38780 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.23218 0.00000 -1.38229 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 3.49118 -3.22717 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -5.34669 0.00000 -0.27983 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 9.70903 -17.78219 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 11.51695 0.00000 1.67680 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.22317 0.05180 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.16495 0.00000 0.43349 + 102 12D 0 0.00000 0.00000 0.03226 0.00000 0.07069 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 -0.00288 0.01856 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 -0.01463 0.00000 0.03465 + 106 12D-2 0.00000 0.00000 0.00000 -0.06583 0.00000 + 107 13D 0 0.00000 0.00000 -0.34938 0.00000 -0.47960 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.17653 -0.20876 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -0.12524 0.00000 -0.75100 + 111 13D-2 0.00000 0.00000 0.00000 0.54636 0.00000 + 112 14D 0 0.00000 0.00000 -5.76121 0.00000 3.34701 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 -7.25948 19.12978 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 -9.84825 0.00000 -2.07290 + 116 14D-2 0.00000 0.00000 0.00000 -5.98638 0.00000 + 117 15D 0 0.00000 0.00000 -0.20819 0.00000 0.78335 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -4.22417 2.51960 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 -0.55062 0.00000 -0.40200 + 121 15D-2 0.00000 0.00000 0.00000 0.24351 0.00000 + 122 16F 0 0.00000 0.00000 -0.03134 0.00000 0.02029 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 -0.00410 -0.02756 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00794 0.00000 0.04536 + 126 16F-2 0.00000 0.00000 0.00000 0.03715 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 -0.02389 0.03082 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.24856 0.00000 0.15337 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.23783 2.14115 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 -1.82452 0.00000 0.00380 + 133 17F-2 0.00000 0.00000 0.00000 -2.35145 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 1.04572 -0.35602 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 -1.63968 0.00000 -0.53715 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.62444 0.45498 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 -4.28884 0.00000 -0.51981 + 140 18F-2 0.00000 0.00000 0.00000 -2.59926 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.21357 0.73996 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.06069 0.00000 -0.03023 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.03195 -0.14643 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.19082 0.00000 0.09288 + 147 19G-2 0.00000 0.00000 0.00000 0.11779 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.05441 -0.00471 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 -0.09413 0.00000 0.04586 + 151 19G-4 0.00000 0.00000 0.00000 -0.17979 0.00000 + 152 20G 0 0.00000 0.00000 -0.52397 0.00000 0.81961 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 -1.00845 -0.05227 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 -2.47766 0.00000 -0.47849 + 156 20G-2 0.00000 0.00000 0.00000 -2.36166 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 -0.40035 -0.12709 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 1.05212 0.00000 0.24517 + 160 20G-4 0.00000 0.00000 0.00000 0.94118 0.00000 + 161 3 H 1S -0.02691 -0.01002 0.01174 0.00000 0.01178 + 162 2S 0.30360 -0.01895 1.10990 0.00000 0.45089 + 163 3S -7.34856 -17.38877 -1.41688 0.00000 -5.85217 + 164 4S -9.49724 -16.40549 -5.99247 0.00000 -3.39632 + 165 5S -0.17338 -0.11372 -0.19827 0.00000 -0.12198 + 166 6PX 0.00000 0.00000 0.00000 0.05011 0.00000 + 167 6PY -0.05569 0.00121 -0.00733 0.00000 -0.04881 + 168 6PZ -0.01026 -0.02473 -0.06462 0.00000 -0.00756 + 169 7PX 0.00000 0.00000 0.00000 -0.66031 0.00000 + 170 7PY 0.61950 0.06132 0.25550 0.00000 0.46960 + 171 7PZ 0.08890 0.30188 1.02987 0.00000 0.05526 + 172 8PX 0.00000 0.00000 0.00000 0.90301 0.00000 + 173 8PY 1.58174 1.96366 1.63938 0.00000 2.04413 + 174 8PZ -2.51757 1.65692 -2.46275 0.00000 2.17610 + 175 9PX 0.00000 0.00000 0.00000 0.64861 0.00000 + 176 9PY 1.38630 1.37455 1.46192 0.00000 0.29732 + 177 9PZ -1.72670 1.70945 -0.01846 0.00000 0.63396 + 178 10D 0 -0.04752 0.00024 -0.04009 0.00000 0.04188 + 179 10D+1 0.00000 0.00000 0.00000 0.03240 0.00000 + 180 10D-1 -0.03182 0.02395 -0.03303 0.00000 -0.01048 + 181 10D+2 0.03366 0.06678 0.03523 0.00000 -0.03677 + 182 10D-2 0.00000 0.00000 0.00000 0.02538 0.00000 + 183 11D 0 0.80549 -0.44590 0.57410 0.00000 -0.82480 + 184 11D+1 0.00000 0.00000 0.00000 -0.73238 0.00000 + 185 11D-1 0.52168 -0.62370 -0.02416 0.00000 -0.29152 + 186 11D+2 -0.22514 -1.16858 -0.15503 0.00000 0.64095 + 187 11D-2 0.00000 0.00000 0.00000 -0.62150 0.00000 + 188 12D 0 1.19439 0.03305 0.08703 0.00000 -0.97035 + 189 12D+1 0.00000 0.00000 0.00000 0.10828 0.00000 + 190 12D-1 0.77752 -0.29355 0.18695 0.00000 0.26864 + 191 12D+2 -0.66570 -1.55069 -0.10289 0.00000 0.16223 + 192 12D-2 0.00000 0.00000 0.00000 -0.75608 0.00000 + 193 13F 0 0.02749 0.00261 -0.03657 0.00000 -0.01610 + 194 13F+1 0.00000 0.00000 0.00000 0.02551 0.00000 + 195 13F-1 -0.01165 0.04391 -0.03833 0.00000 0.05169 + 196 13F+2 0.01062 -0.00183 -0.01273 0.00000 -0.04038 + 197 13F-2 0.00000 0.00000 0.00000 0.05670 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 -0.03923 0.00000 + 199 13F-3 -0.00724 0.01716 -0.02483 0.00000 -0.00689 + 200 14F 0 -0.29820 -0.19913 0.27498 0.00000 0.41037 + 201 14F+1 0.00000 0.00000 0.00000 -0.09836 0.00000 + 202 14F-1 -0.34214 0.54931 -0.08131 0.00000 0.34647 + 203 14F+2 0.17903 0.01808 0.37783 0.00000 0.16332 + 204 14F-2 0.00000 0.00000 0.00000 0.66421 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 -0.36297 0.00000 + 206 14F-3 0.50636 0.91879 0.33368 0.00000 -0.16758 + 207 4 H 1S 0.02691 0.01002 0.01174 0.00000 0.01178 + 208 2S -0.30360 0.01895 1.10990 0.00000 0.45089 + 209 3S 7.34856 17.38877 -1.41688 0.00000 -5.85217 + 210 4S 9.49724 16.40549 -5.99247 0.00000 -3.39632 + 211 5S 0.17338 0.11372 -0.19827 0.00000 -0.12198 + 212 6PX 0.00000 0.00000 0.00000 -0.05011 0.00000 + 213 6PY -0.05569 0.00121 0.00733 0.00000 0.04881 + 214 6PZ 0.01026 0.02473 -0.06462 0.00000 -0.00756 + 215 7PX 0.00000 0.00000 0.00000 0.66031 0.00000 + 216 7PY 0.61950 0.06132 -0.25550 0.00000 -0.46960 + 217 7PZ -0.08890 -0.30188 1.02987 0.00000 0.05526 + 218 8PX 0.00000 0.00000 0.00000 -0.90301 0.00000 + 219 8PY 1.58174 1.96366 -1.63938 0.00000 -2.04413 + 220 8PZ 2.51757 -1.65692 -2.46275 0.00000 2.17610 + 221 9PX 0.00000 0.00000 0.00000 -0.64861 0.00000 + 222 9PY 1.38630 1.37455 -1.46192 0.00000 -0.29732 + 223 9PZ 1.72670 -1.70945 -0.01846 0.00000 0.63396 + 224 10D 0 0.04752 -0.00024 -0.04009 0.00000 0.04188 + 225 10D+1 0.00000 0.00000 0.00000 -0.03240 0.00000 + 226 10D-1 -0.03182 0.02395 0.03303 0.00000 0.01048 + 227 10D+2 -0.03366 -0.06678 0.03523 0.00000 -0.03677 + 228 10D-2 0.00000 0.00000 0.00000 0.02538 0.00000 + 229 11D 0 -0.80549 0.44590 0.57410 0.00000 -0.82480 + 230 11D+1 0.00000 0.00000 0.00000 0.73238 0.00000 + 231 11D-1 0.52168 -0.62370 0.02416 0.00000 0.29152 + 232 11D+2 0.22514 1.16858 -0.15503 0.00000 0.64095 + 233 11D-2 0.00000 0.00000 0.00000 -0.62150 0.00000 + 234 12D 0 -1.19439 -0.03305 0.08703 0.00000 -0.97035 + 235 12D+1 0.00000 0.00000 0.00000 -0.10828 0.00000 + 236 12D-1 0.77752 -0.29355 -0.18695 0.00000 -0.26864 + 237 12D+2 0.66570 1.55069 -0.10289 0.00000 0.16223 + 238 12D-2 0.00000 0.00000 0.00000 -0.75608 0.00000 + 239 13F 0 -0.02749 -0.00261 -0.03657 0.00000 -0.01610 + 240 13F+1 0.00000 0.00000 0.00000 -0.02551 0.00000 + 241 13F-1 -0.01165 0.04391 0.03833 0.00000 -0.05169 + 242 13F+2 -0.01062 0.00183 -0.01273 0.00000 -0.04038 + 243 13F-2 0.00000 0.00000 0.00000 0.05670 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.03923 0.00000 + 245 13F-3 -0.00724 0.01716 0.02483 0.00000 0.00689 + 246 14F 0 0.29820 0.19913 0.27498 0.00000 0.41037 + 247 14F+1 0.00000 0.00000 0.00000 0.09836 0.00000 + 248 14F-1 -0.34214 0.54931 0.08131 0.00000 -0.34647 + 249 14F+2 -0.17903 -0.01808 0.37783 0.00000 0.16332 + 250 14F-2 0.00000 0.00000 0.00000 0.66421 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.36297 0.00000 + 252 14F-3 0.50636 0.91879 -0.33368 0.00000 0.16758 + 253 5 H 1S -0.02691 0.01002 -0.01174 0.00000 0.01178 + 254 2S 0.30360 0.01895 -1.10990 0.00000 0.45089 + 255 3S -7.34856 17.38877 1.41688 0.00000 -5.85217 + 256 4S -9.49724 16.40549 5.99247 0.00000 -3.39632 + 257 5S -0.17338 0.11372 0.19827 0.00000 -0.12198 + 258 6PX 0.00000 0.00000 0.00000 -0.05011 0.00000 + 259 6PY -0.05569 -0.00121 0.00733 0.00000 -0.04881 + 260 6PZ 0.01026 -0.02473 -0.06462 0.00000 0.00756 + 261 7PX 0.00000 0.00000 0.00000 0.66031 0.00000 + 262 7PY 0.61950 -0.06132 -0.25550 0.00000 0.46960 + 263 7PZ -0.08890 0.30188 1.02987 0.00000 -0.05526 + 264 8PX 0.00000 0.00000 0.00000 -0.90301 0.00000 + 265 8PY 1.58174 -1.96366 -1.63938 0.00000 2.04413 + 266 8PZ 2.51757 1.65692 -2.46275 0.00000 -2.17610 + 267 9PX 0.00000 0.00000 0.00000 -0.64861 0.00000 + 268 9PY 1.38630 -1.37455 -1.46192 0.00000 0.29732 + 269 9PZ 1.72670 1.70945 -0.01846 0.00000 -0.63396 + 270 10D 0 -0.04752 -0.00024 0.04009 0.00000 0.04188 + 271 10D+1 0.00000 0.00000 0.00000 0.03240 0.00000 + 272 10D-1 0.03182 0.02395 -0.03303 0.00000 0.01048 + 273 10D+2 0.03366 -0.06678 -0.03523 0.00000 -0.03677 + 274 10D-2 0.00000 0.00000 0.00000 -0.02538 0.00000 + 275 11D 0 0.80549 0.44590 -0.57410 0.00000 -0.82480 + 276 11D+1 0.00000 0.00000 0.00000 -0.73238 0.00000 + 277 11D-1 -0.52168 -0.62370 -0.02416 0.00000 0.29152 + 278 11D+2 -0.22514 1.16858 0.15503 0.00000 0.64095 + 279 11D-2 0.00000 0.00000 0.00000 0.62150 0.00000 + 280 12D 0 1.19439 -0.03305 -0.08703 0.00000 -0.97035 + 281 12D+1 0.00000 0.00000 0.00000 0.10828 0.00000 + 282 12D-1 -0.77752 -0.29355 0.18695 0.00000 -0.26864 + 283 12D+2 -0.66570 1.55069 0.10289 0.00000 0.16223 + 284 12D-2 0.00000 0.00000 0.00000 0.75608 0.00000 + 285 13F 0 -0.02749 0.00261 -0.03657 0.00000 0.01610 + 286 13F+1 0.00000 0.00000 0.00000 -0.02551 0.00000 + 287 13F-1 -0.01165 -0.04391 0.03833 0.00000 0.05169 + 288 13F+2 -0.01062 -0.00183 -0.01273 0.00000 0.04038 + 289 13F-2 0.00000 0.00000 0.00000 0.05670 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.03923 0.00000 + 291 13F-3 -0.00724 -0.01716 0.02483 0.00000 -0.00689 + 292 14F 0 0.29820 -0.19913 0.27498 0.00000 -0.41037 + 293 14F+1 0.00000 0.00000 0.00000 0.09836 0.00000 + 294 14F-1 -0.34214 -0.54931 0.08131 0.00000 0.34647 + 295 14F+2 -0.17903 0.01808 0.37783 0.00000 -0.16332 + 296 14F-2 0.00000 0.00000 0.00000 0.66421 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.36297 0.00000 + 298 14F-3 0.50636 -0.91879 -0.33368 0.00000 -0.16758 + 299 6 H 1S 0.02691 -0.01002 -0.01174 0.00000 0.01178 + 300 2S -0.30360 -0.01895 -1.10990 0.00000 0.45089 + 301 3S 7.34856 -17.38877 1.41688 0.00000 -5.85217 + 302 4S 9.49724 -16.40549 5.99247 0.00000 -3.39632 + 303 5S 0.17338 -0.11372 0.19827 0.00000 -0.12198 + 304 6PX 0.00000 0.00000 0.00000 0.05011 0.00000 + 305 6PY -0.05569 -0.00121 -0.00733 0.00000 0.04881 + 306 6PZ -0.01026 0.02473 -0.06462 0.00000 0.00756 + 307 7PX 0.00000 0.00000 0.00000 -0.66031 0.00000 + 308 7PY 0.61950 -0.06132 0.25550 0.00000 -0.46960 + 309 7PZ 0.08890 -0.30188 1.02987 0.00000 -0.05526 + 310 8PX 0.00000 0.00000 0.00000 0.90301 0.00000 + 311 8PY 1.58174 -1.96366 1.63938 0.00000 -2.04413 + 312 8PZ -2.51757 -1.65692 -2.46275 0.00000 -2.17610 + 313 9PX 0.00000 0.00000 0.00000 0.64861 0.00000 + 314 9PY 1.38630 -1.37455 1.46192 0.00000 -0.29732 + 315 9PZ -1.72670 -1.70945 -0.01846 0.00000 -0.63396 + 316 10D 0 0.04752 0.00024 0.04009 0.00000 0.04188 + 317 10D+1 0.00000 0.00000 0.00000 -0.03240 0.00000 + 318 10D-1 0.03182 0.02395 0.03303 0.00000 -0.01048 + 319 10D+2 -0.03366 0.06678 -0.03523 0.00000 -0.03677 + 320 10D-2 0.00000 0.00000 0.00000 -0.02538 0.00000 + 321 11D 0 -0.80549 -0.44590 -0.57410 0.00000 -0.82480 + 322 11D+1 0.00000 0.00000 0.00000 0.73238 0.00000 + 323 11D-1 -0.52168 -0.62370 0.02416 0.00000 -0.29152 + 324 11D+2 0.22514 -1.16858 0.15503 0.00000 0.64095 + 325 11D-2 0.00000 0.00000 0.00000 0.62150 0.00000 + 326 12D 0 -1.19439 0.03305 -0.08703 0.00000 -0.97035 + 327 12D+1 0.00000 0.00000 0.00000 -0.10828 0.00000 + 328 12D-1 -0.77752 -0.29355 -0.18695 0.00000 0.26864 + 329 12D+2 0.66570 -1.55069 0.10289 0.00000 0.16223 + 330 12D-2 0.00000 0.00000 0.00000 0.75608 0.00000 + 331 13F 0 0.02749 -0.00261 -0.03657 0.00000 0.01610 + 332 13F+1 0.00000 0.00000 0.00000 0.02551 0.00000 + 333 13F-1 -0.01165 -0.04391 -0.03833 0.00000 -0.05169 + 334 13F+2 0.01062 0.00183 -0.01273 0.00000 0.04038 + 335 13F-2 0.00000 0.00000 0.00000 0.05670 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 -0.03923 0.00000 + 337 13F-3 -0.00724 -0.01716 -0.02483 0.00000 0.00689 + 338 14F 0 -0.29820 0.19913 0.27498 0.00000 -0.41037 + 339 14F+1 0.00000 0.00000 0.00000 -0.09836 0.00000 + 340 14F-1 -0.34214 -0.54931 -0.08131 0.00000 -0.34647 + 341 14F+2 0.17903 -0.01808 0.37783 0.00000 -0.16332 + 342 14F-2 0.00000 0.00000 0.00000 0.66421 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 -0.36297 0.00000 + 344 14F-3 0.50636 -0.91879 0.33368 0.00000 0.16758 + 196 197 198 199 200 + (B2U)--V (B3U)--V (B3U)--V (B2G)--V (B2U)--V + Eigenvalues -- 3.72290 3.73244 3.77258 3.79326 3.83541 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.10640 -0.00231 0.03964 0.00000 + 8 7PY 0.03755 0.00000 0.00000 0.00000 0.10390 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.36405 0.08949 -0.11760 0.00000 + 11 8PY 0.32361 0.00000 0.00000 0.00000 -0.73180 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 5.10568 0.41412 7.74186 0.00000 + 14 9PY 2.84245 0.00000 0.00000 0.00000 12.72057 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 1.19401 1.08431 3.65404 0.00000 + 17 10PY 2.25730 0.00000 0.00000 0.00000 10.20535 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.09835 0.06757 0.33905 0.00000 + 20 11PY -0.26210 0.00000 0.00000 0.00000 0.17027 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 -0.01191 -0.03660 -0.00125 0.00000 + 24 12D-1 0.00715 0.00000 0.00000 0.00000 0.02266 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.34597 0.99592 -0.31044 0.00000 + 29 13D-1 -0.31190 0.00000 0.00000 0.00000 -0.18678 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.61068 0.66659 -1.73806 0.00000 + 34 14D-1 6.37534 0.00000 0.00000 0.00000 6.69755 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 -0.00181 0.18661 0.16926 0.00000 + 39 15D-1 1.20503 0.00000 0.00000 0.00000 3.12306 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.03293 -0.05091 -0.05382 0.00000 + 44 16F-1 -0.00287 0.00000 0.00000 0.00000 0.00238 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 -0.01281 -0.04795 -0.03547 0.00000 + 48 16F-3 0.05226 0.00000 0.00000 0.00000 0.05215 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 -0.69175 1.17087 1.95100 0.00000 + 51 17F-1 0.89224 0.00000 0.00000 0.00000 -0.72907 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -0.82626 0.94432 0.12697 0.00000 + 55 17F-3 -0.67407 0.00000 0.00000 0.00000 -1.72127 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 -0.79317 1.29196 1.00917 0.00000 + 58 18F-1 -0.43956 0.00000 0.00000 0.00000 0.04173 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -0.60496 0.58913 0.28135 0.00000 + 62 18F-3 -0.28333 0.00000 0.00000 0.00000 -0.54005 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 -0.06061 0.01534 -0.12822 0.00000 + 65 19G-1 0.01457 0.00000 0.00000 0.00000 -0.18626 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 -0.15122 -0.06995 -0.14424 0.00000 + 69 19G-3 0.06311 0.00000 0.00000 0.00000 -0.07528 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.21705 0.07357 0.33136 0.00000 + 74 20G-1 1.57939 0.00000 0.00000 0.00000 1.41531 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.29797 0.44270 0.90368 0.00000 + 78 20G-3 -0.81766 0.00000 0.00000 0.00000 -0.43128 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.10640 -0.00231 -0.03964 0.00000 + 88 7PY 0.03755 0.00000 0.00000 0.00000 0.10390 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.36405 0.08949 0.11760 0.00000 + 91 8PY 0.32361 0.00000 0.00000 0.00000 -0.73180 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 5.10568 0.41412 -7.74186 0.00000 + 94 9PY 2.84245 0.00000 0.00000 0.00000 12.72057 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 1.19401 1.08431 -3.65404 0.00000 + 97 10PY 2.25730 0.00000 0.00000 0.00000 10.20535 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.09835 0.06757 -0.33905 0.00000 + 100 11PY -0.26210 0.00000 0.00000 0.00000 0.17027 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.01191 0.03660 -0.00125 0.00000 + 104 12D-1 -0.00715 0.00000 0.00000 0.00000 -0.02266 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 -0.34597 -0.99592 -0.31044 0.00000 + 109 13D-1 0.31190 0.00000 0.00000 0.00000 0.18678 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 -0.61068 -0.66659 -1.73806 0.00000 + 114 14D-1 -6.37534 0.00000 0.00000 0.00000 -6.69755 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00181 -0.18661 0.16926 0.00000 + 119 15D-1 -1.20503 0.00000 0.00000 0.00000 -3.12306 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.03293 -0.05091 0.05382 0.00000 + 124 16F-1 -0.00287 0.00000 0.00000 0.00000 0.00238 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 -0.01281 -0.04795 0.03547 0.00000 + 128 16F-3 0.05226 0.00000 0.00000 0.00000 0.05215 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 -0.69175 1.17087 -1.95100 0.00000 + 131 17F-1 0.89224 0.00000 0.00000 0.00000 -0.72907 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.82626 0.94432 -0.12697 0.00000 + 135 17F-3 -0.67407 0.00000 0.00000 0.00000 -1.72127 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 -0.79317 1.29196 -1.00917 0.00000 + 138 18F-1 -0.43956 0.00000 0.00000 0.00000 0.04173 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 -0.60496 0.58913 -0.28135 0.00000 + 142 18F-3 -0.28333 0.00000 0.00000 0.00000 -0.54005 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.06061 -0.01534 -0.12822 0.00000 + 145 19G-1 -0.01457 0.00000 0.00000 0.00000 0.18626 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.15122 0.06995 -0.14424 0.00000 + 149 19G-3 -0.06311 0.00000 0.00000 0.00000 0.07528 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 -0.21705 -0.07357 0.33136 0.00000 + 154 20G-1 -1.57939 0.00000 0.00000 0.00000 -1.41531 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 -0.29797 -0.44270 0.90368 0.00000 + 158 20G-3 0.81766 0.00000 0.00000 0.00000 0.43128 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00406 0.00000 0.00000 0.00000 -0.01667 + 162 2S -0.81231 0.00000 0.00000 0.00000 -1.57037 + 163 3S -4.95037 0.00000 0.00000 0.00000 -10.51076 + 164 4S -3.28431 0.00000 0.00000 0.00000 -9.03594 + 165 5S 0.20602 0.00000 0.00000 0.00000 -0.12166 + 166 6PX 0.00000 -0.01548 -0.05732 -0.05414 0.00000 + 167 6PY -0.01382 0.00000 0.00000 0.00000 -0.05685 + 168 6PZ 0.00564 0.00000 0.00000 0.00000 -0.04670 + 169 7PX 0.00000 0.24973 0.65189 0.59512 0.00000 + 170 7PY 0.16650 0.00000 0.00000 0.00000 0.91974 + 171 7PZ -0.15450 0.00000 0.00000 0.00000 0.66727 + 172 8PX 0.00000 -2.61226 -0.65102 -1.58837 0.00000 + 173 8PY 2.62703 0.00000 0.00000 0.00000 0.79136 + 174 8PZ -2.60553 0.00000 0.00000 0.00000 0.96558 + 175 9PX 0.00000 -0.63660 -0.47353 -1.10146 0.00000 + 176 9PY 1.15726 0.00000 0.00000 0.00000 1.02648 + 177 9PZ -0.88409 0.00000 0.00000 0.00000 -0.50017 + 178 10D 0 -0.01650 0.00000 0.00000 0.00000 0.05321 + 179 10D+1 0.00000 -0.06006 0.03818 0.00598 0.00000 + 180 10D-1 -0.02874 0.00000 0.00000 0.00000 -0.05390 + 181 10D+2 -0.06520 0.00000 0.00000 0.00000 0.01984 + 182 10D-2 0.00000 -0.03583 -0.05337 -0.06193 0.00000 + 183 11D 0 0.47818 0.00000 0.00000 0.00000 -1.16517 + 184 11D+1 0.00000 1.02158 -0.50799 -0.02355 0.00000 + 185 11D-1 0.71420 0.00000 0.00000 0.00000 0.35088 + 186 11D+2 1.08029 0.00000 0.00000 0.00000 -0.16507 + 187 11D-2 0.00000 0.73669 0.66157 1.01739 0.00000 + 188 12D 0 0.98517 0.00000 0.00000 0.00000 -0.28242 + 189 12D+1 0.00000 1.09194 -0.43353 0.09775 0.00000 + 190 12D-1 0.66545 0.00000 0.00000 0.00000 0.57257 + 191 12D+2 0.77646 0.00000 0.00000 0.00000 -0.55676 + 192 12D-2 0.00000 0.53880 0.92075 1.08681 0.00000 + 193 13F 0 0.03975 0.00000 0.00000 0.00000 0.04001 + 194 13F+1 0.00000 0.00065 0.00530 0.00744 0.00000 + 195 13F-1 -0.02580 0.00000 0.00000 0.00000 0.04900 + 196 13F+2 0.01790 0.00000 0.00000 0.00000 0.02213 + 197 13F-2 0.00000 -0.03233 -0.01203 -0.03303 0.00000 + 198 13F+3 0.00000 0.03004 0.00004 0.01819 0.00000 + 199 13F-3 -0.00400 0.00000 0.00000 0.00000 0.01241 + 200 14F 0 0.04135 0.00000 0.00000 0.00000 0.51852 + 201 14F+1 0.00000 -0.39925 0.28199 0.11421 0.00000 + 202 14F-1 -0.14244 0.00000 0.00000 0.00000 0.31847 + 203 14F+2 -0.03992 0.00000 0.00000 0.00000 0.27866 + 204 14F-2 0.00000 -0.55290 0.10766 -0.07210 0.00000 + 205 14F+3 0.00000 0.15095 0.66070 0.73444 0.00000 + 206 14F-3 -0.56645 0.00000 0.00000 0.00000 0.11004 + 207 4 H 1S -0.00406 0.00000 0.00000 0.00000 0.01667 + 208 2S 0.81231 0.00000 0.00000 0.00000 1.57037 + 209 3S 4.95037 0.00000 0.00000 0.00000 10.51076 + 210 4S 3.28431 0.00000 0.00000 0.00000 9.03594 + 211 5S -0.20602 0.00000 0.00000 0.00000 0.12166 + 212 6PX 0.00000 -0.01548 -0.05732 -0.05414 0.00000 + 213 6PY -0.01382 0.00000 0.00000 0.00000 -0.05685 + 214 6PZ -0.00564 0.00000 0.00000 0.00000 0.04670 + 215 7PX 0.00000 0.24973 0.65189 0.59512 0.00000 + 216 7PY 0.16650 0.00000 0.00000 0.00000 0.91974 + 217 7PZ 0.15450 0.00000 0.00000 0.00000 -0.66727 + 218 8PX 0.00000 -2.61226 -0.65102 -1.58837 0.00000 + 219 8PY 2.62703 0.00000 0.00000 0.00000 0.79136 + 220 8PZ 2.60553 0.00000 0.00000 0.00000 -0.96558 + 221 9PX 0.00000 -0.63660 -0.47353 -1.10146 0.00000 + 222 9PY 1.15726 0.00000 0.00000 0.00000 1.02648 + 223 9PZ 0.88409 0.00000 0.00000 0.00000 0.50017 + 224 10D 0 0.01650 0.00000 0.00000 0.00000 -0.05321 + 225 10D+1 0.00000 -0.06006 0.03818 0.00598 0.00000 + 226 10D-1 -0.02874 0.00000 0.00000 0.00000 -0.05390 + 227 10D+2 0.06520 0.00000 0.00000 0.00000 -0.01984 + 228 10D-2 0.00000 0.03583 0.05337 0.06193 0.00000 + 229 11D 0 -0.47818 0.00000 0.00000 0.00000 1.16517 + 230 11D+1 0.00000 1.02158 -0.50799 -0.02355 0.00000 + 231 11D-1 0.71420 0.00000 0.00000 0.00000 0.35088 + 232 11D+2 -1.08029 0.00000 0.00000 0.00000 0.16507 + 233 11D-2 0.00000 -0.73669 -0.66157 -1.01739 0.00000 + 234 12D 0 -0.98517 0.00000 0.00000 0.00000 0.28242 + 235 12D+1 0.00000 1.09194 -0.43353 0.09775 0.00000 + 236 12D-1 0.66545 0.00000 0.00000 0.00000 0.57257 + 237 12D+2 -0.77646 0.00000 0.00000 0.00000 0.55676 + 238 12D-2 0.00000 -0.53880 -0.92075 -1.08681 0.00000 + 239 13F 0 -0.03975 0.00000 0.00000 0.00000 -0.04001 + 240 13F+1 0.00000 0.00065 0.00530 0.00744 0.00000 + 241 13F-1 -0.02580 0.00000 0.00000 0.00000 0.04900 + 242 13F+2 -0.01790 0.00000 0.00000 0.00000 -0.02213 + 243 13F-2 0.00000 0.03233 0.01203 0.03303 0.00000 + 244 13F+3 0.00000 0.03004 0.00004 0.01819 0.00000 + 245 13F-3 -0.00400 0.00000 0.00000 0.00000 0.01241 + 246 14F 0 -0.04135 0.00000 0.00000 0.00000 -0.51852 + 247 14F+1 0.00000 -0.39925 0.28199 0.11421 0.00000 + 248 14F-1 -0.14244 0.00000 0.00000 0.00000 0.31847 + 249 14F+2 0.03992 0.00000 0.00000 0.00000 -0.27866 + 250 14F-2 0.00000 0.55290 -0.10766 0.07210 0.00000 + 251 14F+3 0.00000 0.15095 0.66070 0.73444 0.00000 + 252 14F-3 -0.56645 0.00000 0.00000 0.00000 0.11004 + 253 5 H 1S 0.00406 0.00000 0.00000 0.00000 -0.01667 + 254 2S -0.81231 0.00000 0.00000 0.00000 -1.57037 + 255 3S -4.95037 0.00000 0.00000 0.00000 -10.51076 + 256 4S -3.28431 0.00000 0.00000 0.00000 -9.03594 + 257 5S 0.20602 0.00000 0.00000 0.00000 -0.12166 + 258 6PX 0.00000 -0.01548 -0.05732 0.05414 0.00000 + 259 6PY -0.01382 0.00000 0.00000 0.00000 -0.05685 + 260 6PZ -0.00564 0.00000 0.00000 0.00000 0.04670 + 261 7PX 0.00000 0.24973 0.65189 -0.59512 0.00000 + 262 7PY 0.16650 0.00000 0.00000 0.00000 0.91974 + 263 7PZ 0.15450 0.00000 0.00000 0.00000 -0.66727 + 264 8PX 0.00000 -2.61226 -0.65102 1.58837 0.00000 + 265 8PY 2.62703 0.00000 0.00000 0.00000 0.79136 + 266 8PZ 2.60553 0.00000 0.00000 0.00000 -0.96558 + 267 9PX 0.00000 -0.63660 -0.47353 1.10146 0.00000 + 268 9PY 1.15726 0.00000 0.00000 0.00000 1.02648 + 269 9PZ 0.88409 0.00000 0.00000 0.00000 0.50017 + 270 10D 0 -0.01650 0.00000 0.00000 0.00000 0.05321 + 271 10D+1 0.00000 0.06006 -0.03818 0.00598 0.00000 + 272 10D-1 0.02874 0.00000 0.00000 0.00000 0.05390 + 273 10D+2 -0.06520 0.00000 0.00000 0.00000 0.01984 + 274 10D-2 0.00000 -0.03583 -0.05337 0.06193 0.00000 + 275 11D 0 0.47818 0.00000 0.00000 0.00000 -1.16517 + 276 11D+1 0.00000 -1.02158 0.50799 -0.02355 0.00000 + 277 11D-1 -0.71420 0.00000 0.00000 0.00000 -0.35088 + 278 11D+2 1.08029 0.00000 0.00000 0.00000 -0.16507 + 279 11D-2 0.00000 0.73669 0.66157 -1.01739 0.00000 + 280 12D 0 0.98517 0.00000 0.00000 0.00000 -0.28242 + 281 12D+1 0.00000 -1.09194 0.43353 0.09775 0.00000 + 282 12D-1 -0.66545 0.00000 0.00000 0.00000 -0.57257 + 283 12D+2 0.77646 0.00000 0.00000 0.00000 -0.55676 + 284 12D-2 0.00000 0.53880 0.92075 -1.08681 0.00000 + 285 13F 0 -0.03975 0.00000 0.00000 0.00000 -0.04001 + 286 13F+1 0.00000 0.00065 0.00530 -0.00744 0.00000 + 287 13F-1 -0.02580 0.00000 0.00000 0.00000 0.04900 + 288 13F+2 -0.01790 0.00000 0.00000 0.00000 -0.02213 + 289 13F-2 0.00000 0.03233 0.01203 -0.03303 0.00000 + 290 13F+3 0.00000 0.03004 0.00004 -0.01819 0.00000 + 291 13F-3 -0.00400 0.00000 0.00000 0.00000 0.01241 + 292 14F 0 -0.04135 0.00000 0.00000 0.00000 -0.51852 + 293 14F+1 0.00000 -0.39925 0.28199 -0.11421 0.00000 + 294 14F-1 -0.14244 0.00000 0.00000 0.00000 0.31847 + 295 14F+2 0.03992 0.00000 0.00000 0.00000 -0.27866 + 296 14F-2 0.00000 0.55290 -0.10766 -0.07210 0.00000 + 297 14F+3 0.00000 0.15095 0.66070 -0.73444 0.00000 + 298 14F-3 -0.56645 0.00000 0.00000 0.00000 0.11004 + 299 6 H 1S -0.00406 0.00000 0.00000 0.00000 0.01667 + 300 2S 0.81231 0.00000 0.00000 0.00000 1.57037 + 301 3S 4.95037 0.00000 0.00000 0.00000 10.51076 + 302 4S 3.28431 0.00000 0.00000 0.00000 9.03594 + 303 5S -0.20602 0.00000 0.00000 0.00000 0.12166 + 304 6PX 0.00000 -0.01548 -0.05732 0.05414 0.00000 + 305 6PY -0.01382 0.00000 0.00000 0.00000 -0.05685 + 306 6PZ 0.00564 0.00000 0.00000 0.00000 -0.04670 + 307 7PX 0.00000 0.24973 0.65189 -0.59512 0.00000 + 308 7PY 0.16650 0.00000 0.00000 0.00000 0.91974 + 309 7PZ -0.15450 0.00000 0.00000 0.00000 0.66727 + 310 8PX 0.00000 -2.61226 -0.65102 1.58837 0.00000 + 311 8PY 2.62703 0.00000 0.00000 0.00000 0.79136 + 312 8PZ -2.60553 0.00000 0.00000 0.00000 0.96558 + 313 9PX 0.00000 -0.63660 -0.47353 1.10146 0.00000 + 314 9PY 1.15726 0.00000 0.00000 0.00000 1.02648 + 315 9PZ -0.88409 0.00000 0.00000 0.00000 -0.50017 + 316 10D 0 0.01650 0.00000 0.00000 0.00000 -0.05321 + 317 10D+1 0.00000 0.06006 -0.03818 0.00598 0.00000 + 318 10D-1 0.02874 0.00000 0.00000 0.00000 0.05390 + 319 10D+2 0.06520 0.00000 0.00000 0.00000 -0.01984 + 320 10D-2 0.00000 0.03583 0.05337 -0.06193 0.00000 + 321 11D 0 -0.47818 0.00000 0.00000 0.00000 1.16517 + 322 11D+1 0.00000 -1.02158 0.50799 -0.02355 0.00000 + 323 11D-1 -0.71420 0.00000 0.00000 0.00000 -0.35088 + 324 11D+2 -1.08029 0.00000 0.00000 0.00000 0.16507 + 325 11D-2 0.00000 -0.73669 -0.66157 1.01739 0.00000 + 326 12D 0 -0.98517 0.00000 0.00000 0.00000 0.28242 + 327 12D+1 0.00000 -1.09194 0.43353 0.09775 0.00000 + 328 12D-1 -0.66545 0.00000 0.00000 0.00000 -0.57257 + 329 12D+2 -0.77646 0.00000 0.00000 0.00000 0.55676 + 330 12D-2 0.00000 -0.53880 -0.92075 1.08681 0.00000 + 331 13F 0 0.03975 0.00000 0.00000 0.00000 0.04001 + 332 13F+1 0.00000 0.00065 0.00530 -0.00744 0.00000 + 333 13F-1 -0.02580 0.00000 0.00000 0.00000 0.04900 + 334 13F+2 0.01790 0.00000 0.00000 0.00000 0.02213 + 335 13F-2 0.00000 -0.03233 -0.01203 0.03303 0.00000 + 336 13F+3 0.00000 0.03004 0.00004 -0.01819 0.00000 + 337 13F-3 -0.00400 0.00000 0.00000 0.00000 0.01241 + 338 14F 0 0.04135 0.00000 0.00000 0.00000 0.51852 + 339 14F+1 0.00000 -0.39925 0.28199 -0.11421 0.00000 + 340 14F-1 -0.14244 0.00000 0.00000 0.00000 0.31847 + 341 14F+2 -0.03992 0.00000 0.00000 0.00000 0.27866 + 342 14F-2 0.00000 -0.55290 0.10766 0.07210 0.00000 + 343 14F+3 0.00000 0.15095 0.66070 -0.73444 0.00000 + 344 14F-3 -0.56645 0.00000 0.00000 0.00000 0.11004 + 201 202 203 204 205 + (B3G)--V (B1U)--V (AU)--V (B2G)--V (B3G)--V + Eigenvalues -- 3.87717 3.88059 3.93968 3.96944 4.00045 + 1 1 C 1S 0.00000 0.00746 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.01665 0.00000 0.00000 0.00000 + 3 3S 0.00000 1.38153 0.00000 0.00000 0.00000 + 4 4S 0.00000 -17.70009 0.00000 0.00000 0.00000 + 5 5S 0.00000 14.68755 0.00000 0.00000 0.00000 + 6 6S 0.00000 12.87723 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.02550 0.00000 + 8 7PY -0.09110 0.00000 0.00000 0.00000 -0.04846 + 9 7PZ 0.00000 -0.01671 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.31368 0.00000 + 11 8PY 0.36889 0.00000 0.00000 0.00000 0.05255 + 12 8PZ 0.00000 -1.39647 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 -8.88463 0.00000 + 14 9PY -22.97194 0.00000 0.00000 0.00000 -24.43095 + 15 9PZ 0.00000 19.13054 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 -6.55450 0.00000 + 17 10PY -17.70213 0.00000 0.00000 0.00000 1.50171 + 18 10PZ 0.00000 2.17369 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 -0.63243 0.00000 + 20 11PY -1.33027 0.00000 0.00000 0.00000 -1.49702 + 21 11PZ 0.00000 -1.42808 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.05290 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.01354 0.00000 + 24 12D-1 0.00333 0.00000 0.00000 0.00000 0.05754 + 25 12D+2 0.00000 -0.00278 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00888 0.00000 0.00000 + 27 13D 0 0.00000 -1.26171 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 1.91032 0.00000 + 29 13D-1 0.73636 0.00000 0.00000 0.00000 -0.52851 + 30 13D+2 0.00000 -0.40665 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.48870 0.00000 0.00000 + 32 14D 0 0.00000 -4.02278 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 9.54297 0.00000 + 34 14D-1 34.48964 0.00000 0.00000 0.00000 -21.08660 + 35 14D+2 0.00000 -7.05694 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 4.85514 0.00000 0.00000 + 37 15D 0 0.00000 -1.53207 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 2.15933 0.00000 + 39 15D-1 2.73040 0.00000 0.00000 0.00000 6.08260 + 40 15D+2 0.00000 -3.95321 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 2.34934 0.00000 0.00000 + 42 16F 0 0.00000 0.07235 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.05545 0.00000 + 44 16F-1 0.06091 0.00000 0.00000 0.00000 0.00260 + 45 16F+2 0.00000 -0.05391 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.03809 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 -0.02632 0.00000 + 48 16F-3 0.01306 0.00000 0.00000 0.00000 -0.00052 + 49 17F 0 0.00000 0.03655 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 -1.61644 0.00000 + 51 17F-1 -4.54206 0.00000 0.00000 0.00000 -0.05319 + 52 17F+2 0.00000 1.66924 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 -0.95553 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 1.11961 0.00000 + 55 17F-3 0.60317 0.00000 0.00000 0.00000 1.78276 + 56 18F 0 0.00000 2.14316 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.74994 0.00000 + 58 18F-1 -4.07773 0.00000 0.00000 0.00000 1.82923 + 59 18F+2 0.00000 2.27089 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 -2.03751 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.10736 0.00000 + 62 18F-3 -1.81384 0.00000 0.00000 0.00000 2.10053 + 63 19G 0 0.00000 -0.19599 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.02100 0.00000 + 65 19G-1 0.10460 0.00000 0.00000 0.00000 0.15406 + 66 19G+2 0.00000 0.00224 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 -0.01724 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.12579 0.00000 + 69 19G-3 0.22502 0.00000 0.00000 0.00000 0.01040 + 70 19G+4 0.00000 0.02717 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.04285 0.00000 0.00000 + 72 20G 0 0.00000 1.00804 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 1.00492 0.00000 + 74 20G-1 2.10810 0.00000 0.00000 0.00000 0.21793 + 75 20G+2 0.00000 -1.39296 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 -0.66455 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 -1.06936 0.00000 + 78 20G-3 -1.62357 0.00000 0.00000 0.00000 1.96805 + 79 20G+4 0.00000 -0.57516 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 -0.96789 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00746 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.01665 0.00000 0.00000 0.00000 + 83 3S 0.00000 -1.38153 0.00000 0.00000 0.00000 + 84 4S 0.00000 17.70009 0.00000 0.00000 0.00000 + 85 5S 0.00000 -14.68755 0.00000 0.00000 0.00000 + 86 6S 0.00000 -12.87723 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.02550 0.00000 + 88 7PY 0.09110 0.00000 0.00000 0.00000 0.04846 + 89 7PZ 0.00000 -0.01671 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.31368 0.00000 + 91 8PY -0.36889 0.00000 0.00000 0.00000 -0.05255 + 92 8PZ 0.00000 -1.39647 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 8.88463 0.00000 + 94 9PY 22.97194 0.00000 0.00000 0.00000 24.43095 + 95 9PZ 0.00000 19.13054 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 6.55450 0.00000 + 97 10PY 17.70213 0.00000 0.00000 0.00000 -1.50171 + 98 10PZ 0.00000 2.17369 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.63243 0.00000 + 100 11PY 1.33027 0.00000 0.00000 0.00000 1.49702 + 101 11PZ 0.00000 -1.42808 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 -0.05290 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 -0.01354 0.00000 + 104 12D-1 0.00333 0.00000 0.00000 0.00000 0.05754 + 105 12D+2 0.00000 0.00278 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 -0.00888 0.00000 0.00000 + 107 13D 0 0.00000 1.26171 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 1.91032 0.00000 + 109 13D-1 0.73636 0.00000 0.00000 0.00000 -0.52851 + 110 13D+2 0.00000 0.40665 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 -0.48870 0.00000 0.00000 + 112 14D 0 0.00000 4.02278 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 9.54297 0.00000 + 114 14D-1 34.48964 0.00000 0.00000 0.00000 -21.08660 + 115 14D+2 0.00000 7.05694 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 -4.85514 0.00000 0.00000 + 117 15D 0 0.00000 1.53207 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 2.15933 0.00000 + 119 15D-1 2.73040 0.00000 0.00000 0.00000 6.08260 + 120 15D+2 0.00000 3.95321 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 -2.34934 0.00000 0.00000 + 122 16F 0 0.00000 0.07235 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.05545 0.00000 + 124 16F-1 -0.06091 0.00000 0.00000 0.00000 -0.00260 + 125 16F+2 0.00000 -0.05391 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.03809 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.02632 0.00000 + 128 16F-3 -0.01306 0.00000 0.00000 0.00000 0.00052 + 129 17F 0 0.00000 0.03655 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 1.61644 0.00000 + 131 17F-1 4.54206 0.00000 0.00000 0.00000 0.05319 + 132 17F+2 0.00000 1.66924 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 -0.95553 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 -1.11961 0.00000 + 135 17F-3 -0.60317 0.00000 0.00000 0.00000 -1.78276 + 136 18F 0 0.00000 2.14316 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.74994 0.00000 + 138 18F-1 4.07773 0.00000 0.00000 0.00000 -1.82923 + 139 18F+2 0.00000 2.27089 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 -2.03751 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 -0.10736 0.00000 + 142 18F-3 1.81384 0.00000 0.00000 0.00000 -2.10053 + 143 19G 0 0.00000 0.19599 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.02100 0.00000 + 145 19G-1 0.10460 0.00000 0.00000 0.00000 0.15406 + 146 19G+2 0.00000 -0.00224 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.01724 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.12579 0.00000 + 149 19G-3 0.22502 0.00000 0.00000 0.00000 0.01040 + 150 19G+4 0.00000 -0.02717 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 -0.04285 0.00000 0.00000 + 152 20G 0 0.00000 -1.00804 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 1.00492 0.00000 + 154 20G-1 2.10810 0.00000 0.00000 0.00000 0.21793 + 155 20G+2 0.00000 1.39296 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.66455 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 -1.06936 0.00000 + 158 20G-3 -1.62357 0.00000 0.00000 0.00000 1.96805 + 159 20G+4 0.00000 0.57516 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.96789 0.00000 0.00000 + 161 3 H 1S 0.01350 -0.01795 0.00000 0.00000 -0.02291 + 162 2S 0.87913 0.38307 0.00000 0.00000 2.14700 + 163 3S -13.90304 -7.89147 0.00000 0.00000 32.96980 + 164 4S 9.59385 -5.97264 0.00000 0.00000 -13.78025 + 165 5S 0.94796 0.19675 0.00000 0.00000 0.82603 + 166 6PX 0.00000 0.00000 -0.01193 -0.00588 0.00000 + 167 6PY 0.07349 -0.03802 0.00000 0.00000 0.03207 + 168 6PZ 0.04736 0.01930 0.00000 0.00000 0.04898 + 169 7PX 0.00000 0.00000 0.08591 0.13332 0.00000 + 170 7PY -1.22879 0.56464 0.00000 0.00000 -0.73804 + 171 7PZ -0.84667 -0.28071 0.00000 0.00000 -0.77749 + 172 8PX 0.00000 0.00000 -1.28070 -0.84233 0.00000 + 173 8PY 1.96610 1.42196 0.00000 0.00000 -8.74508 + 174 8PZ -1.33818 0.75523 0.00000 0.00000 -6.86513 + 175 9PX 0.00000 0.00000 -1.84902 -0.41538 0.00000 + 176 9PY -1.70528 -1.52884 0.00000 0.00000 1.43097 + 177 9PZ -2.44809 0.17918 0.00000 0.00000 -0.77538 + 178 10D 0 0.00930 0.00239 0.00000 0.00000 -0.04561 + 179 10D+1 0.00000 0.00000 -0.08152 0.04166 0.00000 + 180 10D-1 0.00726 -0.04808 0.00000 0.00000 -0.03050 + 181 10D+2 -0.02893 0.02370 0.00000 0.00000 0.02167 + 182 10D-2 0.00000 0.00000 0.01295 -0.02894 0.00000 + 183 11D 0 -0.44852 0.16255 0.00000 0.00000 0.90110 + 184 11D+1 0.00000 0.00000 1.23766 -0.75072 0.00000 + 185 11D-1 0.41408 0.69373 0.00000 0.00000 1.19319 + 186 11D+2 -0.09772 -0.10861 0.00000 0.00000 -0.61758 + 187 11D-2 0.00000 0.00000 -0.31398 0.18698 0.00000 + 188 12D 0 0.56301 -0.19979 0.00000 0.00000 0.53491 + 189 12D+1 0.00000 0.00000 1.52640 -0.68160 0.00000 + 190 12D-1 0.54084 1.35507 0.00000 0.00000 0.87379 + 191 12D+2 -0.00022 -0.55552 0.00000 0.00000 -0.88967 + 192 12D-2 0.00000 0.00000 0.09488 0.62656 0.00000 + 193 13F 0 0.02301 -0.01210 0.00000 0.00000 0.00920 + 194 13F+1 0.00000 0.00000 0.00985 -0.01516 0.00000 + 195 13F-1 0.01950 -0.00511 0.00000 0.00000 -0.01959 + 196 13F+2 -0.00768 -0.01349 0.00000 0.00000 0.02620 + 197 13F-2 0.00000 0.00000 0.00107 0.02047 0.00000 + 198 13F+3 0.00000 0.00000 -0.02185 -0.03407 0.00000 + 199 13F-3 0.00158 -0.00348 0.00000 0.00000 -0.00473 + 200 14F 0 0.07998 0.10631 0.00000 0.00000 -0.32545 + 201 14F+1 0.00000 0.00000 -0.76907 0.37086 0.00000 + 202 14F-1 0.42163 -0.02516 0.00000 0.00000 -0.49857 + 203 14F+2 -0.08945 0.75555 0.00000 0.00000 0.03273 + 204 14F-2 0.00000 0.00000 -0.40361 0.31533 0.00000 + 205 14F+3 0.00000 0.00000 -0.15932 0.23452 0.00000 + 206 14F-3 -0.12258 0.20135 0.00000 0.00000 0.27786 + 207 4 H 1S -0.01350 -0.01795 0.00000 0.00000 0.02291 + 208 2S -0.87913 0.38307 0.00000 0.00000 -2.14700 + 209 3S 13.90304 -7.89147 0.00000 0.00000 -32.96980 + 210 4S -9.59385 -5.97264 0.00000 0.00000 13.78025 + 211 5S -0.94796 0.19675 0.00000 0.00000 -0.82603 + 212 6PX 0.00000 0.00000 0.01193 -0.00588 0.00000 + 213 6PY 0.07349 0.03802 0.00000 0.00000 0.03207 + 214 6PZ -0.04736 0.01930 0.00000 0.00000 -0.04898 + 215 7PX 0.00000 0.00000 -0.08591 0.13332 0.00000 + 216 7PY -1.22879 -0.56464 0.00000 0.00000 -0.73804 + 217 7PZ 0.84667 -0.28071 0.00000 0.00000 0.77749 + 218 8PX 0.00000 0.00000 1.28070 -0.84233 0.00000 + 219 8PY 1.96610 -1.42196 0.00000 0.00000 -8.74508 + 220 8PZ 1.33818 0.75523 0.00000 0.00000 6.86513 + 221 9PX 0.00000 0.00000 1.84902 -0.41538 0.00000 + 222 9PY -1.70528 1.52884 0.00000 0.00000 1.43097 + 223 9PZ 2.44809 0.17918 0.00000 0.00000 0.77538 + 224 10D 0 -0.00930 0.00239 0.00000 0.00000 0.04561 + 225 10D+1 0.00000 0.00000 0.08152 0.04166 0.00000 + 226 10D-1 0.00726 0.04808 0.00000 0.00000 -0.03050 + 227 10D+2 0.02893 0.02370 0.00000 0.00000 -0.02167 + 228 10D-2 0.00000 0.00000 0.01295 0.02894 0.00000 + 229 11D 0 0.44852 0.16255 0.00000 0.00000 -0.90110 + 230 11D+1 0.00000 0.00000 -1.23766 -0.75072 0.00000 + 231 11D-1 0.41408 -0.69373 0.00000 0.00000 1.19319 + 232 11D+2 0.09772 -0.10861 0.00000 0.00000 0.61758 + 233 11D-2 0.00000 0.00000 -0.31398 -0.18698 0.00000 + 234 12D 0 -0.56301 -0.19979 0.00000 0.00000 -0.53491 + 235 12D+1 0.00000 0.00000 -1.52640 -0.68160 0.00000 + 236 12D-1 0.54084 -1.35507 0.00000 0.00000 0.87379 + 237 12D+2 0.00022 -0.55552 0.00000 0.00000 0.88967 + 238 12D-2 0.00000 0.00000 0.09488 -0.62656 0.00000 + 239 13F 0 -0.02301 -0.01210 0.00000 0.00000 -0.00920 + 240 13F+1 0.00000 0.00000 -0.00985 -0.01516 0.00000 + 241 13F-1 0.01950 0.00511 0.00000 0.00000 -0.01959 + 242 13F+2 0.00768 -0.01349 0.00000 0.00000 -0.02620 + 243 13F-2 0.00000 0.00000 0.00107 -0.02047 0.00000 + 244 13F+3 0.00000 0.00000 0.02185 -0.03407 0.00000 + 245 13F-3 0.00158 0.00348 0.00000 0.00000 -0.00473 + 246 14F 0 -0.07998 0.10631 0.00000 0.00000 0.32545 + 247 14F+1 0.00000 0.00000 0.76907 0.37086 0.00000 + 248 14F-1 0.42163 0.02516 0.00000 0.00000 -0.49857 + 249 14F+2 0.08945 0.75555 0.00000 0.00000 -0.03273 + 250 14F-2 0.00000 0.00000 -0.40361 -0.31533 0.00000 + 251 14F+3 0.00000 0.00000 0.15932 0.23452 0.00000 + 252 14F-3 -0.12258 -0.20135 0.00000 0.00000 0.27786 + 253 5 H 1S -0.01350 0.01795 0.00000 0.00000 0.02291 + 254 2S -0.87913 -0.38307 0.00000 0.00000 -2.14700 + 255 3S 13.90304 7.89147 0.00000 0.00000 -32.96980 + 256 4S -9.59385 5.97264 0.00000 0.00000 13.78025 + 257 5S -0.94796 -0.19675 0.00000 0.00000 -0.82603 + 258 6PX 0.00000 0.00000 0.01193 0.00588 0.00000 + 259 6PY -0.07349 0.03802 0.00000 0.00000 -0.03207 + 260 6PZ 0.04736 0.01930 0.00000 0.00000 0.04898 + 261 7PX 0.00000 0.00000 -0.08591 -0.13332 0.00000 + 262 7PY 1.22879 -0.56464 0.00000 0.00000 0.73804 + 263 7PZ -0.84667 -0.28071 0.00000 0.00000 -0.77749 + 264 8PX 0.00000 0.00000 1.28070 0.84233 0.00000 + 265 8PY -1.96610 -1.42196 0.00000 0.00000 8.74508 + 266 8PZ -1.33818 0.75523 0.00000 0.00000 -6.86513 + 267 9PX 0.00000 0.00000 1.84902 0.41538 0.00000 + 268 9PY 1.70528 1.52884 0.00000 0.00000 -1.43097 + 269 9PZ -2.44809 0.17918 0.00000 0.00000 -0.77538 + 270 10D 0 -0.00930 -0.00239 0.00000 0.00000 0.04561 + 271 10D+1 0.00000 0.00000 -0.08152 0.04166 0.00000 + 272 10D-1 0.00726 -0.04808 0.00000 0.00000 -0.03050 + 273 10D+2 0.02893 -0.02370 0.00000 0.00000 -0.02167 + 274 10D-2 0.00000 0.00000 -0.01295 0.02894 0.00000 + 275 11D 0 0.44852 -0.16255 0.00000 0.00000 -0.90110 + 276 11D+1 0.00000 0.00000 1.23766 -0.75072 0.00000 + 277 11D-1 0.41408 0.69373 0.00000 0.00000 1.19319 + 278 11D+2 0.09772 0.10861 0.00000 0.00000 0.61758 + 279 11D-2 0.00000 0.00000 0.31398 -0.18698 0.00000 + 280 12D 0 -0.56301 0.19979 0.00000 0.00000 -0.53491 + 281 12D+1 0.00000 0.00000 1.52640 -0.68160 0.00000 + 282 12D-1 0.54084 1.35507 0.00000 0.00000 0.87379 + 283 12D+2 0.00022 0.55552 0.00000 0.00000 0.88967 + 284 12D-2 0.00000 0.00000 -0.09488 -0.62656 0.00000 + 285 13F 0 0.02301 -0.01210 0.00000 0.00000 0.00920 + 286 13F+1 0.00000 0.00000 -0.00985 0.01516 0.00000 + 287 13F-1 -0.01950 0.00511 0.00000 0.00000 0.01959 + 288 13F+2 -0.00768 -0.01349 0.00000 0.00000 0.02620 + 289 13F-2 0.00000 0.00000 0.00107 0.02047 0.00000 + 290 13F+3 0.00000 0.00000 0.02185 0.03407 0.00000 + 291 13F-3 -0.00158 0.00348 0.00000 0.00000 0.00473 + 292 14F 0 0.07998 0.10631 0.00000 0.00000 -0.32545 + 293 14F+1 0.00000 0.00000 0.76907 -0.37086 0.00000 + 294 14F-1 -0.42163 0.02516 0.00000 0.00000 0.49857 + 295 14F+2 -0.08945 0.75555 0.00000 0.00000 0.03273 + 296 14F-2 0.00000 0.00000 -0.40361 0.31533 0.00000 + 297 14F+3 0.00000 0.00000 0.15932 -0.23452 0.00000 + 298 14F-3 0.12258 -0.20135 0.00000 0.00000 -0.27786 + 299 6 H 1S 0.01350 0.01795 0.00000 0.00000 -0.02291 + 300 2S 0.87913 -0.38307 0.00000 0.00000 2.14700 + 301 3S -13.90304 7.89147 0.00000 0.00000 32.96980 + 302 4S 9.59385 5.97264 0.00000 0.00000 -13.78025 + 303 5S 0.94796 -0.19675 0.00000 0.00000 0.82603 + 304 6PX 0.00000 0.00000 -0.01193 0.00588 0.00000 + 305 6PY -0.07349 -0.03802 0.00000 0.00000 -0.03207 + 306 6PZ -0.04736 0.01930 0.00000 0.00000 -0.04898 + 307 7PX 0.00000 0.00000 0.08591 -0.13332 0.00000 + 308 7PY 1.22879 0.56464 0.00000 0.00000 0.73804 + 309 7PZ 0.84667 -0.28071 0.00000 0.00000 0.77749 + 310 8PX 0.00000 0.00000 -1.28070 0.84233 0.00000 + 311 8PY -1.96610 1.42196 0.00000 0.00000 8.74508 + 312 8PZ 1.33818 0.75523 0.00000 0.00000 6.86513 + 313 9PX 0.00000 0.00000 -1.84902 0.41538 0.00000 + 314 9PY 1.70528 -1.52884 0.00000 0.00000 -1.43097 + 315 9PZ 2.44809 0.17918 0.00000 0.00000 0.77538 + 316 10D 0 0.00930 -0.00239 0.00000 0.00000 -0.04561 + 317 10D+1 0.00000 0.00000 0.08152 0.04166 0.00000 + 318 10D-1 0.00726 0.04808 0.00000 0.00000 -0.03050 + 319 10D+2 -0.02893 -0.02370 0.00000 0.00000 0.02167 + 320 10D-2 0.00000 0.00000 -0.01295 -0.02894 0.00000 + 321 11D 0 -0.44852 -0.16255 0.00000 0.00000 0.90110 + 322 11D+1 0.00000 0.00000 -1.23766 -0.75072 0.00000 + 323 11D-1 0.41408 -0.69373 0.00000 0.00000 1.19319 + 324 11D+2 -0.09772 0.10861 0.00000 0.00000 -0.61758 + 325 11D-2 0.00000 0.00000 0.31398 0.18698 0.00000 + 326 12D 0 0.56301 0.19979 0.00000 0.00000 0.53491 + 327 12D+1 0.00000 0.00000 -1.52640 -0.68160 0.00000 + 328 12D-1 0.54084 -1.35507 0.00000 0.00000 0.87379 + 329 12D+2 -0.00022 0.55552 0.00000 0.00000 -0.88967 + 330 12D-2 0.00000 0.00000 -0.09488 0.62656 0.00000 + 331 13F 0 -0.02301 -0.01210 0.00000 0.00000 -0.00920 + 332 13F+1 0.00000 0.00000 0.00985 0.01516 0.00000 + 333 13F-1 -0.01950 -0.00511 0.00000 0.00000 0.01959 + 334 13F+2 0.00768 -0.01349 0.00000 0.00000 -0.02620 + 335 13F-2 0.00000 0.00000 0.00107 -0.02047 0.00000 + 336 13F+3 0.00000 0.00000 -0.02185 0.03407 0.00000 + 337 13F-3 -0.00158 -0.00348 0.00000 0.00000 0.00473 + 338 14F 0 -0.07998 0.10631 0.00000 0.00000 0.32545 + 339 14F+1 0.00000 0.00000 -0.76907 -0.37086 0.00000 + 340 14F-1 -0.42163 -0.02516 0.00000 0.00000 0.49857 + 341 14F+2 0.08945 0.75555 0.00000 0.00000 -0.03273 + 342 14F-2 0.00000 0.00000 -0.40361 -0.31533 0.00000 + 343 14F+3 0.00000 0.00000 -0.15932 -0.23452 0.00000 + 344 14F-3 0.12258 0.20135 0.00000 0.00000 -0.27786 + 206 207 208 209 210 + (AG)--V (B1U)--V (AG)--V (B1G)--V (B1U)--V + Eigenvalues -- 4.02383 4.04538 4.10191 4.17737 4.19462 + 1 1 C 1S -0.02019 0.00438 -0.02962 0.00000 0.01649 + 2 2S 0.05748 0.01998 0.11911 0.00000 -0.16459 + 3 3S 0.01774 1.72768 -2.12509 0.00000 -4.45700 + 4 4S -1.34505 -18.63905 25.07111 0.00000 19.64236 + 5 5S 10.79730 -23.58117 18.58599 0.00000 49.39424 + 6 6S 0.97817 -7.18687 0.71017 0.00000 15.86711 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ -0.09231 0.10818 0.08520 0.00000 -0.00330 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -1.86359 0.19171 -0.68498 0.00000 0.42687 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 1.19617 31.92711 14.14265 0.00000 -13.93894 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 4.40257 22.46823 6.01981 0.00000 -9.01480 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.22409 2.28603 0.46081 0.00000 -2.86485 + 22 12D 0 -0.05636 0.11557 -0.01127 0.00000 -0.06849 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00933 0.03677 0.09853 0.00000 0.00107 + 26 12D-2 0.00000 0.00000 0.00000 0.00195 0.00000 + 27 13D 0 0.01426 -3.26203 0.41668 0.00000 2.10702 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 -0.38970 -0.62534 -2.07350 0.00000 -0.90231 + 31 13D-2 0.00000 0.00000 0.00000 1.91656 0.00000 + 32 14D 0 -4.12770 -8.27309 -2.15955 0.00000 7.94541 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 -3.99567 -3.71450 -3.58229 0.00000 -1.44499 + 36 14D-2 0.00000 0.00000 0.00000 1.52927 0.00000 + 37 15D 0 -1.69812 -2.16078 -1.92223 0.00000 3.15539 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 -1.18532 -1.61097 -0.97541 0.00000 0.31673 + 41 15D-2 0.00000 0.00000 0.00000 0.24912 0.00000 + 42 16F 0 -0.07251 0.00052 -0.06202 0.00000 -0.07315 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.04496 0.01119 -0.04847 0.00000 -0.03659 + 46 16F-2 0.00000 0.00000 0.00000 0.01039 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 1.37589 2.32206 -0.45294 0.00000 -0.11792 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 -0.21219 -1.73095 -2.13010 0.00000 -0.26384 + 53 17F-2 0.00000 0.00000 0.00000 -0.04773 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -0.04796 2.44688 0.24312 0.00000 -0.82805 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 -0.48931 -0.02741 -0.12069 0.00000 -1.88517 + 60 18F-2 0.00000 0.00000 0.00000 -0.11371 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.06385 -0.19537 -0.10219 0.00000 0.10041 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 -0.09549 -0.10857 -0.13342 0.00000 -0.01716 + 67 19G-2 0.00000 0.00000 0.00000 0.18065 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 -0.00878 -0.01100 0.06911 0.00000 -0.02306 + 71 19G-4 0.00000 0.00000 0.00000 -0.04068 0.00000 + 72 20G 0 0.27099 -0.34528 -0.86678 0.00000 0.06199 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.61857 0.27734 -0.65389 0.00000 0.13561 + 76 20G-2 0.00000 0.00000 0.00000 -1.55680 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.72390 0.49589 -0.03752 0.00000 0.99870 + 80 20G-4 0.00000 0.00000 0.00000 -0.61162 0.00000 + 81 2 C 1S -0.02019 -0.00438 -0.02962 0.00000 -0.01649 + 82 2S 0.05748 -0.01998 0.11911 0.00000 0.16459 + 83 3S 0.01774 -1.72768 -2.12509 0.00000 4.45700 + 84 4S -1.34505 18.63905 25.07111 0.00000 -19.64236 + 85 5S 10.79730 23.58117 18.58599 0.00000 -49.39424 + 86 6S 0.97817 7.18687 0.71017 0.00000 -15.86711 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.09231 0.10818 -0.08520 0.00000 -0.00330 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 1.86359 0.19171 0.68498 0.00000 0.42687 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ -1.19617 31.92711 -14.14265 0.00000 -13.93894 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ -4.40257 22.46823 -6.01981 0.00000 -9.01480 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.22409 2.28603 -0.46081 0.00000 -2.86485 + 102 12D 0 -0.05636 -0.11557 -0.01127 0.00000 0.06849 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00933 -0.03677 0.09853 0.00000 -0.00107 + 106 12D-2 0.00000 0.00000 0.00000 0.00195 0.00000 + 107 13D 0 0.01426 3.26203 0.41668 0.00000 -2.10702 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 -0.38970 0.62534 -2.07350 0.00000 0.90231 + 111 13D-2 0.00000 0.00000 0.00000 1.91656 0.00000 + 112 14D 0 -4.12770 8.27309 -2.15955 0.00000 -7.94541 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 -3.99567 3.71450 -3.58229 0.00000 1.44499 + 116 14D-2 0.00000 0.00000 0.00000 1.52927 0.00000 + 117 15D 0 -1.69812 2.16078 -1.92223 0.00000 -3.15539 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 -1.18532 1.61097 -0.97541 0.00000 -0.31673 + 121 15D-2 0.00000 0.00000 0.00000 0.24912 0.00000 + 122 16F 0 0.07251 0.00052 0.06202 0.00000 -0.07315 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 -0.04496 0.01119 0.04847 0.00000 -0.03659 + 126 16F-2 0.00000 0.00000 0.00000 -0.01039 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -1.37589 2.32206 0.45294 0.00000 -0.11792 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.21219 -1.73095 2.13010 0.00000 -0.26384 + 133 17F-2 0.00000 0.00000 0.00000 0.04773 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.04796 2.44688 -0.24312 0.00000 -0.82805 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.48931 -0.02741 0.12069 0.00000 -1.88517 + 140 18F-2 0.00000 0.00000 0.00000 0.11371 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.06385 0.19537 -0.10219 0.00000 -0.10041 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 -0.09549 0.10857 -0.13342 0.00000 0.01716 + 147 19G-2 0.00000 0.00000 0.00000 0.18065 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 -0.00878 0.01100 0.06911 0.00000 0.02306 + 151 19G-4 0.00000 0.00000 0.00000 -0.04068 0.00000 + 152 20G 0 0.27099 0.34528 -0.86678 0.00000 -0.06199 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.61857 -0.27734 -0.65389 0.00000 -0.13561 + 156 20G-2 0.00000 0.00000 0.00000 -1.55680 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.72390 -0.49589 -0.03752 0.00000 -0.99870 + 160 20G-4 0.00000 0.00000 0.00000 -0.61162 0.00000 + 161 3 H 1S -0.00882 0.00230 -0.02534 0.00000 -0.01667 + 162 2S -0.36123 -0.89410 -2.34675 0.00000 -0.49890 + 163 3S -3.18502 -10.12908 -15.83924 0.00000 -5.12828 + 164 4S -3.47599 -9.03746 -5.60485 0.00000 -3.40437 + 165 5S -0.07912 -0.99556 -0.11152 0.00000 0.81411 + 166 6PX 0.00000 0.00000 0.00000 0.03664 0.00000 + 167 6PY 0.00206 -0.05312 -0.16540 0.00000 -0.05325 + 168 6PZ -0.03087 0.00220 -0.03783 0.00000 -0.05827 + 169 7PX 0.00000 0.00000 0.00000 -0.24710 0.00000 + 170 7PY 0.17513 0.89863 2.36822 0.00000 0.57452 + 171 7PZ 0.36833 -0.05688 0.55231 0.00000 0.84211 + 172 8PX 0.00000 0.00000 0.00000 -1.24291 0.00000 + 173 8PY -2.16834 3.47633 5.30685 0.00000 0.36563 + 174 8PZ 1.07069 1.99107 2.60659 0.00000 -1.29700 + 175 9PX 0.00000 0.00000 0.00000 -0.46683 0.00000 + 176 9PY -0.81337 0.94651 0.34136 0.00000 1.06240 + 177 9PZ 0.82405 0.94348 1.09424 0.00000 -1.04130 + 178 10D 0 0.05810 0.00901 -0.01547 0.00000 0.02636 + 179 10D+1 0.00000 0.00000 0.00000 -0.08349 0.00000 + 180 10D-1 -0.05183 -0.02486 -0.01350 0.00000 -0.04356 + 181 10D+2 0.01629 -0.02232 0.00092 0.00000 -0.03441 + 182 10D-2 0.00000 0.00000 0.00000 -0.01349 0.00000 + 183 11D 0 -0.75058 0.06784 0.74423 0.00000 -0.43729 + 184 11D+1 0.00000 0.00000 0.00000 1.37736 0.00000 + 185 11D-1 0.81943 0.12785 -0.72235 0.00000 0.30325 + 186 11D+2 -0.02325 0.84982 0.93176 0.00000 0.71102 + 187 11D-2 0.00000 0.00000 0.00000 0.14089 0.00000 + 188 12D 0 -0.56969 -0.79276 0.31605 0.00000 -0.26922 + 189 12D+1 0.00000 0.00000 0.00000 0.73409 0.00000 + 190 12D-1 0.60090 0.49612 -0.02167 0.00000 1.01949 + 191 12D+2 -0.68015 0.42042 0.08062 0.00000 0.26128 + 192 12D-2 0.00000 0.00000 0.00000 0.10401 0.00000 + 193 13F 0 -0.00305 -0.01118 -0.03317 0.00000 -0.04063 + 194 13F+1 0.00000 0.00000 0.00000 -0.00706 0.00000 + 195 13F-1 -0.03701 -0.01573 -0.00726 0.00000 0.00392 + 196 13F+2 0.00347 -0.01198 -0.03381 0.00000 -0.03065 + 197 13F-2 0.00000 0.00000 0.00000 -0.01304 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.01842 0.00000 + 199 13F-3 -0.01273 -0.01086 -0.01140 0.00000 -0.01348 + 200 14F 0 0.48817 0.44611 -0.17959 0.00000 0.54797 + 201 14F+1 0.00000 0.00000 0.00000 -0.35689 0.00000 + 202 14F-1 -0.14124 0.05662 -0.27670 0.00000 -0.07097 + 203 14F+2 0.29347 0.13969 0.01625 0.00000 0.00343 + 204 14F-2 0.00000 0.00000 0.00000 -0.46286 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 -0.05981 0.00000 + 206 14F-3 -0.13708 -0.20976 0.05975 0.00000 -0.32070 + 207 4 H 1S -0.00882 0.00230 -0.02534 0.00000 -0.01667 + 208 2S -0.36123 -0.89410 -2.34675 0.00000 -0.49890 + 209 3S -3.18502 -10.12908 -15.83924 0.00000 -5.12828 + 210 4S -3.47599 -9.03746 -5.60485 0.00000 -3.40437 + 211 5S -0.07912 -0.99556 -0.11152 0.00000 0.81411 + 212 6PX 0.00000 0.00000 0.00000 -0.03664 0.00000 + 213 6PY -0.00206 0.05312 0.16540 0.00000 0.05325 + 214 6PZ -0.03087 0.00220 -0.03783 0.00000 -0.05827 + 215 7PX 0.00000 0.00000 0.00000 0.24710 0.00000 + 216 7PY -0.17513 -0.89863 -2.36822 0.00000 -0.57452 + 217 7PZ 0.36833 -0.05688 0.55231 0.00000 0.84211 + 218 8PX 0.00000 0.00000 0.00000 1.24291 0.00000 + 219 8PY 2.16834 -3.47633 -5.30685 0.00000 -0.36563 + 220 8PZ 1.07069 1.99107 2.60659 0.00000 -1.29700 + 221 9PX 0.00000 0.00000 0.00000 0.46683 0.00000 + 222 9PY 0.81337 -0.94651 -0.34136 0.00000 -1.06240 + 223 9PZ 0.82405 0.94348 1.09424 0.00000 -1.04130 + 224 10D 0 0.05810 0.00901 -0.01547 0.00000 0.02636 + 225 10D+1 0.00000 0.00000 0.00000 0.08349 0.00000 + 226 10D-1 0.05183 0.02486 0.01350 0.00000 0.04356 + 227 10D+2 0.01629 -0.02232 0.00092 0.00000 -0.03441 + 228 10D-2 0.00000 0.00000 0.00000 -0.01349 0.00000 + 229 11D 0 -0.75058 0.06784 0.74423 0.00000 -0.43729 + 230 11D+1 0.00000 0.00000 0.00000 -1.37736 0.00000 + 231 11D-1 -0.81943 -0.12785 0.72235 0.00000 -0.30325 + 232 11D+2 -0.02325 0.84982 0.93176 0.00000 0.71102 + 233 11D-2 0.00000 0.00000 0.00000 0.14089 0.00000 + 234 12D 0 -0.56969 -0.79276 0.31605 0.00000 -0.26922 + 235 12D+1 0.00000 0.00000 0.00000 -0.73409 0.00000 + 236 12D-1 -0.60090 -0.49612 0.02167 0.00000 -1.01949 + 237 12D+2 -0.68015 0.42042 0.08062 0.00000 0.26128 + 238 12D-2 0.00000 0.00000 0.00000 0.10401 0.00000 + 239 13F 0 -0.00305 -0.01118 -0.03317 0.00000 -0.04063 + 240 13F+1 0.00000 0.00000 0.00000 0.00706 0.00000 + 241 13F-1 0.03701 0.01573 0.00726 0.00000 -0.00392 + 242 13F+2 0.00347 -0.01198 -0.03381 0.00000 -0.03065 + 243 13F-2 0.00000 0.00000 0.00000 -0.01304 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 -0.01842 0.00000 + 245 13F-3 0.01273 0.01086 0.01140 0.00000 0.01348 + 246 14F 0 0.48817 0.44611 -0.17959 0.00000 0.54797 + 247 14F+1 0.00000 0.00000 0.00000 0.35689 0.00000 + 248 14F-1 0.14124 -0.05662 0.27670 0.00000 0.07097 + 249 14F+2 0.29347 0.13969 0.01625 0.00000 0.00343 + 250 14F-2 0.00000 0.00000 0.00000 -0.46286 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.05981 0.00000 + 252 14F-3 0.13708 0.20976 -0.05975 0.00000 0.32070 + 253 5 H 1S -0.00882 -0.00230 -0.02534 0.00000 0.01667 + 254 2S -0.36123 0.89410 -2.34675 0.00000 0.49890 + 255 3S -3.18502 10.12908 -15.83924 0.00000 5.12828 + 256 4S -3.47599 9.03746 -5.60485 0.00000 3.40437 + 257 5S -0.07912 0.99556 -0.11152 0.00000 -0.81411 + 258 6PX 0.00000 0.00000 0.00000 0.03664 0.00000 + 259 6PY 0.00206 0.05312 -0.16540 0.00000 0.05325 + 260 6PZ 0.03087 0.00220 0.03783 0.00000 -0.05827 + 261 7PX 0.00000 0.00000 0.00000 -0.24710 0.00000 + 262 7PY 0.17513 -0.89863 2.36822 0.00000 -0.57452 + 263 7PZ -0.36833 -0.05688 -0.55231 0.00000 0.84211 + 264 8PX 0.00000 0.00000 0.00000 -1.24291 0.00000 + 265 8PY -2.16834 -3.47633 5.30685 0.00000 -0.36563 + 266 8PZ -1.07069 1.99107 -2.60659 0.00000 -1.29700 + 267 9PX 0.00000 0.00000 0.00000 -0.46683 0.00000 + 268 9PY -0.81337 -0.94651 0.34136 0.00000 -1.06240 + 269 9PZ -0.82405 0.94348 -1.09424 0.00000 -1.04130 + 270 10D 0 0.05810 -0.00901 -0.01547 0.00000 -0.02636 + 271 10D+1 0.00000 0.00000 0.00000 0.08349 0.00000 + 272 10D-1 0.05183 -0.02486 0.01350 0.00000 -0.04356 + 273 10D+2 0.01629 0.02232 0.00092 0.00000 0.03441 + 274 10D-2 0.00000 0.00000 0.00000 -0.01349 0.00000 + 275 11D 0 -0.75058 -0.06784 0.74423 0.00000 0.43729 + 276 11D+1 0.00000 0.00000 0.00000 -1.37736 0.00000 + 277 11D-1 -0.81943 0.12785 0.72235 0.00000 0.30325 + 278 11D+2 -0.02325 -0.84982 0.93176 0.00000 -0.71102 + 279 11D-2 0.00000 0.00000 0.00000 0.14089 0.00000 + 280 12D 0 -0.56969 0.79276 0.31605 0.00000 0.26922 + 281 12D+1 0.00000 0.00000 0.00000 -0.73409 0.00000 + 282 12D-1 -0.60090 0.49612 0.02167 0.00000 1.01949 + 283 12D+2 -0.68015 -0.42042 0.08062 0.00000 -0.26128 + 284 12D-2 0.00000 0.00000 0.00000 0.10401 0.00000 + 285 13F 0 0.00305 -0.01118 0.03317 0.00000 -0.04063 + 286 13F+1 0.00000 0.00000 0.00000 -0.00706 0.00000 + 287 13F-1 -0.03701 0.01573 -0.00726 0.00000 -0.00392 + 288 13F+2 -0.00347 -0.01198 0.03381 0.00000 -0.03065 + 289 13F-2 0.00000 0.00000 0.00000 0.01304 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.01842 0.00000 + 291 13F-3 -0.01273 0.01086 -0.01140 0.00000 0.01348 + 292 14F 0 -0.48817 0.44611 0.17959 0.00000 0.54797 + 293 14F+1 0.00000 0.00000 0.00000 -0.35689 0.00000 + 294 14F-1 -0.14124 -0.05662 -0.27670 0.00000 0.07097 + 295 14F+2 -0.29347 0.13969 -0.01625 0.00000 0.00343 + 296 14F-2 0.00000 0.00000 0.00000 0.46286 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 -0.05981 0.00000 + 298 14F-3 -0.13708 0.20976 0.05975 0.00000 0.32070 + 299 6 H 1S -0.00882 -0.00230 -0.02534 0.00000 0.01667 + 300 2S -0.36123 0.89410 -2.34675 0.00000 0.49890 + 301 3S -3.18502 10.12908 -15.83924 0.00000 5.12828 + 302 4S -3.47599 9.03746 -5.60485 0.00000 3.40437 + 303 5S -0.07912 0.99556 -0.11152 0.00000 -0.81411 + 304 6PX 0.00000 0.00000 0.00000 -0.03664 0.00000 + 305 6PY -0.00206 -0.05312 0.16540 0.00000 -0.05325 + 306 6PZ 0.03087 0.00220 0.03783 0.00000 -0.05827 + 307 7PX 0.00000 0.00000 0.00000 0.24710 0.00000 + 308 7PY -0.17513 0.89863 -2.36822 0.00000 0.57452 + 309 7PZ -0.36833 -0.05688 -0.55231 0.00000 0.84211 + 310 8PX 0.00000 0.00000 0.00000 1.24291 0.00000 + 311 8PY 2.16834 3.47633 -5.30685 0.00000 0.36563 + 312 8PZ -1.07069 1.99107 -2.60659 0.00000 -1.29700 + 313 9PX 0.00000 0.00000 0.00000 0.46683 0.00000 + 314 9PY 0.81337 0.94651 -0.34136 0.00000 1.06240 + 315 9PZ -0.82405 0.94348 -1.09424 0.00000 -1.04130 + 316 10D 0 0.05810 -0.00901 -0.01547 0.00000 -0.02636 + 317 10D+1 0.00000 0.00000 0.00000 -0.08349 0.00000 + 318 10D-1 -0.05183 0.02486 -0.01350 0.00000 0.04356 + 319 10D+2 0.01629 0.02232 0.00092 0.00000 0.03441 + 320 10D-2 0.00000 0.00000 0.00000 -0.01349 0.00000 + 321 11D 0 -0.75058 -0.06784 0.74423 0.00000 0.43729 + 322 11D+1 0.00000 0.00000 0.00000 1.37736 0.00000 + 323 11D-1 0.81943 -0.12785 -0.72235 0.00000 -0.30325 + 324 11D+2 -0.02325 -0.84982 0.93176 0.00000 -0.71102 + 325 11D-2 0.00000 0.00000 0.00000 0.14089 0.00000 + 326 12D 0 -0.56969 0.79276 0.31605 0.00000 0.26922 + 327 12D+1 0.00000 0.00000 0.00000 0.73409 0.00000 + 328 12D-1 0.60090 -0.49612 -0.02167 0.00000 -1.01949 + 329 12D+2 -0.68015 -0.42042 0.08062 0.00000 -0.26128 + 330 12D-2 0.00000 0.00000 0.00000 0.10401 0.00000 + 331 13F 0 0.00305 -0.01118 0.03317 0.00000 -0.04063 + 332 13F+1 0.00000 0.00000 0.00000 0.00706 0.00000 + 333 13F-1 0.03701 -0.01573 0.00726 0.00000 0.00392 + 334 13F+2 -0.00347 -0.01198 0.03381 0.00000 -0.03065 + 335 13F-2 0.00000 0.00000 0.00000 0.01304 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 -0.01842 0.00000 + 337 13F-3 0.01273 -0.01086 0.01140 0.00000 -0.01348 + 338 14F 0 -0.48817 0.44611 0.17959 0.00000 0.54797 + 339 14F+1 0.00000 0.00000 0.00000 0.35689 0.00000 + 340 14F-1 0.14124 0.05662 0.27670 0.00000 -0.07097 + 341 14F+2 -0.29347 0.13969 -0.01625 0.00000 0.00343 + 342 14F-2 0.00000 0.00000 0.00000 0.46286 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.05981 0.00000 + 344 14F-3 0.13708 -0.20976 -0.05975 0.00000 -0.32070 + 211 212 213 214 215 + (AU)--V (B2U)--V (B1G)--V (B3G)--V (AG)--V + Eigenvalues -- 4.22525 4.26236 4.31310 4.39355 4.39451 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03790 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.16446 + 3 3S 0.00000 0.00000 0.00000 0.00000 1.23026 + 4 4S 0.00000 0.00000 0.00000 0.00000 2.77483 + 5 5S 0.00000 0.00000 0.00000 0.00000 4.59402 + 6 6S 0.00000 0.00000 0.00000 0.00000 -0.65567 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.09130 0.00000 0.04981 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03468 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -1.75054 0.00000 3.10630 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.45681 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -11.00852 0.00000 -25.24484 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 -4.45560 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -6.83255 0.00000 -19.30923 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.68989 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.07607 0.00000 -2.61210 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.12321 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.03765 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.14987 0.00000 -0.03568 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.06477 + 26 12D-2 -0.00934 0.00000 0.00740 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.49626 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -3.42664 0.00000 0.58534 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -1.16291 + 31 13D-2 1.67936 0.00000 -1.20587 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -3.07382 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.77848 0.00000 -17.56868 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -1.39834 + 36 14D-2 7.23756 0.00000 -2.14448 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -2.21274 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 -0.84450 0.00000 2.76876 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.74752 + 41 15D-2 2.54374 0.00000 0.20702 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.04342 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.04407 0.00000 0.01666 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.02210 + 46 16F-2 0.05475 0.00000 0.08453 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.09803 0.00000 -0.08486 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 -1.08265 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.29062 0.00000 -2.09175 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.32600 + 53 17F-2 -1.85165 0.00000 -2.67191 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.21905 0.00000 2.46070 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.41569 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -1.20301 0.00000 0.90090 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.52676 + 60 18F-2 -3.71611 0.00000 -0.38947 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.43303 0.00000 2.18058 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.10385 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.09874 0.00000 0.22750 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.06681 + 67 19G-2 -0.09818 0.00000 0.01055 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.14204 0.00000 0.06976 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.06299 + 71 19G-4 -0.06807 0.00000 0.11467 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.62633 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 1.50036 0.00000 1.27437 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.34420 + 76 20G-2 3.28493 0.00000 -1.98413 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.35899 0.00000 1.66156 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.05251 + 80 20G-4 0.78048 0.00000 -0.03158 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03790 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.16446 + 83 3S 0.00000 0.00000 0.00000 0.00000 1.23026 + 84 4S 0.00000 0.00000 0.00000 0.00000 2.77483 + 85 5S 0.00000 0.00000 0.00000 0.00000 4.59402 + 86 6S 0.00000 0.00000 0.00000 0.00000 -0.65567 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.09130 0.00000 -0.04981 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.03468 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -1.75054 0.00000 -3.10630 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 -0.45681 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 -11.00852 0.00000 25.24484 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 4.45560 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -6.83255 0.00000 19.30923 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 -0.68989 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.07607 0.00000 2.61210 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.12321 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 -0.03765 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 -0.14987 0.00000 -0.03568 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.06477 + 106 12D-2 0.00934 0.00000 0.00740 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 -1.49626 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 3.42664 0.00000 0.58534 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 -1.16291 + 111 13D-2 -1.67936 0.00000 -1.20587 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 -3.07382 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 -0.77848 0.00000 -17.56868 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -1.39834 + 116 14D-2 -7.23756 0.00000 -2.14448 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 -2.21274 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.84450 0.00000 2.76876 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.74752 + 121 15D-2 -2.54374 0.00000 0.20702 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 -0.04342 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.04407 0.00000 -0.01666 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 -0.02210 + 126 16F-2 0.05475 0.00000 -0.08453 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.09803 0.00000 0.08486 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 1.08265 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.29062 0.00000 2.09175 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.32600 + 133 17F-2 -1.85165 0.00000 2.67191 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.21905 0.00000 -2.46070 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.41569 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -1.20301 0.00000 -0.90090 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.52676 + 140 18F-2 -3.71611 0.00000 0.38947 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.43303 0.00000 -2.18058 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.10385 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.09874 0.00000 0.22750 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.06681 + 147 19G-2 0.09818 0.00000 0.01055 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.14204 0.00000 0.06976 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.06299 + 151 19G-4 0.06807 0.00000 0.11467 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 -0.62633 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 -1.50036 0.00000 1.27437 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 -0.34420 + 156 20G-2 -3.28493 0.00000 -1.98413 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.35899 0.00000 1.66156 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 -0.05251 + 160 20G-4 -0.78048 0.00000 -0.03158 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00201 0.00000 0.01521 0.00484 + 162 2S 0.00000 -0.25405 0.00000 4.36870 -0.70851 + 163 3S 0.00000 13.72322 0.00000 26.01760 -1.59362 + 164 4S 0.00000 8.80621 0.00000 5.61424 -1.32669 + 165 5S 0.00000 0.08773 0.00000 1.41668 0.04420 + 166 6PX 0.00699 0.00000 -0.11475 0.00000 0.00000 + 167 6PY 0.00000 0.07973 0.00000 0.03442 -0.01781 + 168 6PZ 0.00000 0.10046 0.00000 0.04858 -0.01500 + 169 7PX -0.08478 0.00000 1.29273 0.00000 0.00000 + 170 7PY 0.00000 -0.98175 0.00000 -1.07532 0.28685 + 171 7PZ 0.00000 -1.42674 0.00000 -1.12740 0.26083 + 172 8PX -1.41902 0.00000 2.74553 0.00000 0.00000 + 173 8PY 0.00000 -5.92740 0.00000 -3.37137 -1.05225 + 174 8PZ 0.00000 -4.94832 0.00000 -2.54869 2.65391 + 175 9PX -1.90762 0.00000 0.06290 0.00000 0.00000 + 176 9PY 0.00000 -2.15454 0.00000 0.02852 -0.73202 + 177 9PZ 0.00000 -0.92875 0.00000 -1.36332 1.86784 + 178 10D 0 0.00000 0.01052 0.00000 -0.01163 0.04285 + 179 10D+1 0.02819 0.00000 -0.02257 0.00000 0.00000 + 180 10D-1 0.00000 -0.04250 0.00000 0.08130 0.06588 + 181 10D+2 0.00000 0.00630 0.00000 -0.04667 0.03415 + 182 10D-2 -0.06996 0.00000 0.08059 0.00000 0.00000 + 183 11D 0 0.00000 -0.11306 0.00000 0.42822 -0.80932 + 184 11D+1 -0.75749 0.00000 0.27807 0.00000 0.00000 + 185 11D-1 0.00000 1.94736 0.00000 -0.63611 -1.27977 + 186 11D+2 0.00000 -0.95614 0.00000 0.62918 -0.54619 + 187 11D-2 1.24593 0.00000 -1.89489 0.00000 0.00000 + 188 12D 0 0.00000 0.14365 0.00000 0.09078 -0.76187 + 189 12D+1 0.87439 0.00000 0.10164 0.00000 0.00000 + 190 12D-1 0.00000 0.84949 0.00000 -1.16603 -1.07311 + 191 12D+2 0.00000 -0.85120 0.00000 0.49968 -0.55998 + 192 12D-2 0.91558 0.00000 -0.75230 0.00000 0.00000 + 193 13F 0 0.00000 0.07774 0.00000 -0.00180 0.00171 + 194 13F+1 0.02606 0.00000 -0.01012 0.00000 0.00000 + 195 13F-1 0.00000 -0.02330 0.00000 -0.03210 0.02908 + 196 13F+2 0.00000 0.08702 0.00000 -0.01168 0.01894 + 197 13F-2 0.02044 0.00000 0.01916 0.00000 0.00000 + 198 13F+3 0.01843 0.00000 -0.05692 0.00000 0.00000 + 199 13F-3 0.00000 0.03806 0.00000 -0.03051 0.00796 + 200 14F 0 0.00000 0.16832 0.00000 -0.51718 -0.15249 + 201 14F+1 0.19092 0.00000 -0.33641 0.00000 0.00000 + 202 14F-1 0.00000 0.16460 0.00000 0.12665 0.62188 + 203 14F+2 0.00000 0.19618 0.00000 -0.60452 -0.41681 + 204 14F-2 -0.06205 0.00000 -0.14965 0.00000 0.00000 + 205 14F+3 0.53839 0.00000 -0.44355 0.00000 0.00000 + 206 14F-3 0.00000 0.14993 0.00000 -0.16079 0.21621 + 207 4 H 1S 0.00000 -0.00201 0.00000 -0.01521 0.00484 + 208 2S 0.00000 0.25405 0.00000 -4.36870 -0.70851 + 209 3S 0.00000 -13.72322 0.00000 -26.01760 -1.59362 + 210 4S 0.00000 -8.80621 0.00000 -5.61424 -1.32669 + 211 5S 0.00000 -0.08773 0.00000 -1.41668 0.04420 + 212 6PX -0.00699 0.00000 0.11475 0.00000 0.00000 + 213 6PY 0.00000 0.07973 0.00000 0.03442 0.01781 + 214 6PZ 0.00000 -0.10046 0.00000 -0.04858 -0.01500 + 215 7PX 0.08478 0.00000 -1.29273 0.00000 0.00000 + 216 7PY 0.00000 -0.98175 0.00000 -1.07532 -0.28685 + 217 7PZ 0.00000 1.42674 0.00000 1.12740 0.26083 + 218 8PX 1.41902 0.00000 -2.74553 0.00000 0.00000 + 219 8PY 0.00000 -5.92740 0.00000 -3.37137 1.05225 + 220 8PZ 0.00000 4.94832 0.00000 2.54869 2.65391 + 221 9PX 1.90762 0.00000 -0.06290 0.00000 0.00000 + 222 9PY 0.00000 -2.15454 0.00000 0.02852 0.73202 + 223 9PZ 0.00000 0.92875 0.00000 1.36332 1.86784 + 224 10D 0 0.00000 -0.01052 0.00000 0.01163 0.04285 + 225 10D+1 -0.02819 0.00000 0.02257 0.00000 0.00000 + 226 10D-1 0.00000 -0.04250 0.00000 0.08130 -0.06588 + 227 10D+2 0.00000 -0.00630 0.00000 0.04667 0.03415 + 228 10D-2 -0.06996 0.00000 0.08059 0.00000 0.00000 + 229 11D 0 0.00000 0.11306 0.00000 -0.42822 -0.80932 + 230 11D+1 0.75749 0.00000 -0.27807 0.00000 0.00000 + 231 11D-1 0.00000 1.94736 0.00000 -0.63611 1.27977 + 232 11D+2 0.00000 0.95614 0.00000 -0.62918 -0.54619 + 233 11D-2 1.24593 0.00000 -1.89489 0.00000 0.00000 + 234 12D 0 0.00000 -0.14365 0.00000 -0.09078 -0.76187 + 235 12D+1 -0.87439 0.00000 -0.10164 0.00000 0.00000 + 236 12D-1 0.00000 0.84949 0.00000 -1.16603 1.07311 + 237 12D+2 0.00000 0.85120 0.00000 -0.49968 -0.55998 + 238 12D-2 0.91558 0.00000 -0.75230 0.00000 0.00000 + 239 13F 0 0.00000 -0.07774 0.00000 0.00180 0.00171 + 240 13F+1 -0.02606 0.00000 0.01012 0.00000 0.00000 + 241 13F-1 0.00000 -0.02330 0.00000 -0.03210 -0.02908 + 242 13F+2 0.00000 -0.08702 0.00000 0.01168 0.01894 + 243 13F-2 0.02044 0.00000 0.01916 0.00000 0.00000 + 244 13F+3 -0.01843 0.00000 0.05692 0.00000 0.00000 + 245 13F-3 0.00000 0.03806 0.00000 -0.03051 -0.00796 + 246 14F 0 0.00000 -0.16832 0.00000 0.51718 -0.15249 + 247 14F+1 -0.19092 0.00000 0.33641 0.00000 0.00000 + 248 14F-1 0.00000 0.16460 0.00000 0.12665 -0.62188 + 249 14F+2 0.00000 -0.19618 0.00000 0.60452 -0.41681 + 250 14F-2 -0.06205 0.00000 -0.14965 0.00000 0.00000 + 251 14F+3 -0.53839 0.00000 0.44355 0.00000 0.00000 + 252 14F-3 0.00000 0.14993 0.00000 -0.16079 -0.21621 + 253 5 H 1S 0.00000 0.00201 0.00000 -0.01521 0.00484 + 254 2S 0.00000 -0.25405 0.00000 -4.36870 -0.70851 + 255 3S 0.00000 13.72322 0.00000 -26.01760 -1.59362 + 256 4S 0.00000 8.80621 0.00000 -5.61424 -1.32669 + 257 5S 0.00000 0.08773 0.00000 -1.41668 0.04420 + 258 6PX -0.00699 0.00000 -0.11475 0.00000 0.00000 + 259 6PY 0.00000 0.07973 0.00000 -0.03442 -0.01781 + 260 6PZ 0.00000 -0.10046 0.00000 0.04858 0.01500 + 261 7PX 0.08478 0.00000 1.29273 0.00000 0.00000 + 262 7PY 0.00000 -0.98175 0.00000 1.07532 0.28685 + 263 7PZ 0.00000 1.42674 0.00000 -1.12740 -0.26083 + 264 8PX 1.41902 0.00000 2.74553 0.00000 0.00000 + 265 8PY 0.00000 -5.92740 0.00000 3.37137 -1.05225 + 266 8PZ 0.00000 4.94832 0.00000 -2.54869 -2.65391 + 267 9PX 1.90762 0.00000 0.06290 0.00000 0.00000 + 268 9PY 0.00000 -2.15454 0.00000 -0.02852 -0.73202 + 269 9PZ 0.00000 0.92875 0.00000 -1.36332 -1.86784 + 270 10D 0 0.00000 0.01052 0.00000 0.01163 0.04285 + 271 10D+1 0.02819 0.00000 0.02257 0.00000 0.00000 + 272 10D-1 0.00000 0.04250 0.00000 0.08130 -0.06588 + 273 10D+2 0.00000 0.00630 0.00000 0.04667 0.03415 + 274 10D-2 0.06996 0.00000 0.08059 0.00000 0.00000 + 275 11D 0 0.00000 -0.11306 0.00000 -0.42822 -0.80932 + 276 11D+1 -0.75749 0.00000 -0.27807 0.00000 0.00000 + 277 11D-1 0.00000 -1.94736 0.00000 -0.63611 1.27977 + 278 11D+2 0.00000 -0.95614 0.00000 -0.62918 -0.54619 + 279 11D-2 -1.24593 0.00000 -1.89489 0.00000 0.00000 + 280 12D 0 0.00000 0.14365 0.00000 -0.09078 -0.76187 + 281 12D+1 0.87439 0.00000 -0.10164 0.00000 0.00000 + 282 12D-1 0.00000 -0.84949 0.00000 -1.16603 1.07311 + 283 12D+2 0.00000 -0.85120 0.00000 -0.49968 -0.55998 + 284 12D-2 -0.91558 0.00000 -0.75230 0.00000 0.00000 + 285 13F 0 0.00000 -0.07774 0.00000 -0.00180 -0.00171 + 286 13F+1 -0.02606 0.00000 -0.01012 0.00000 0.00000 + 287 13F-1 0.00000 -0.02330 0.00000 0.03210 0.02908 + 288 13F+2 0.00000 -0.08702 0.00000 -0.01168 -0.01894 + 289 13F-2 0.02044 0.00000 -0.01916 0.00000 0.00000 + 290 13F+3 -0.01843 0.00000 -0.05692 0.00000 0.00000 + 291 13F-3 0.00000 0.03806 0.00000 0.03051 0.00796 + 292 14F 0 0.00000 -0.16832 0.00000 -0.51718 0.15249 + 293 14F+1 -0.19092 0.00000 -0.33641 0.00000 0.00000 + 294 14F-1 0.00000 0.16460 0.00000 -0.12665 0.62188 + 295 14F+2 0.00000 -0.19618 0.00000 -0.60452 0.41681 + 296 14F-2 -0.06205 0.00000 0.14965 0.00000 0.00000 + 297 14F+3 -0.53839 0.00000 -0.44355 0.00000 0.00000 + 298 14F-3 0.00000 0.14993 0.00000 0.16079 0.21621 + 299 6 H 1S 0.00000 -0.00201 0.00000 0.01521 0.00484 + 300 2S 0.00000 0.25405 0.00000 4.36870 -0.70851 + 301 3S 0.00000 -13.72322 0.00000 26.01760 -1.59362 + 302 4S 0.00000 -8.80621 0.00000 5.61424 -1.32669 + 303 5S 0.00000 -0.08773 0.00000 1.41668 0.04420 + 304 6PX 0.00699 0.00000 0.11475 0.00000 0.00000 + 305 6PY 0.00000 0.07973 0.00000 -0.03442 0.01781 + 306 6PZ 0.00000 0.10046 0.00000 -0.04858 0.01500 + 307 7PX -0.08478 0.00000 -1.29273 0.00000 0.00000 + 308 7PY 0.00000 -0.98175 0.00000 1.07532 -0.28685 + 309 7PZ 0.00000 -1.42674 0.00000 1.12740 -0.26083 + 310 8PX -1.41902 0.00000 -2.74553 0.00000 0.00000 + 311 8PY 0.00000 -5.92740 0.00000 3.37137 1.05225 + 312 8PZ 0.00000 -4.94832 0.00000 2.54869 -2.65391 + 313 9PX -1.90762 0.00000 -0.06290 0.00000 0.00000 + 314 9PY 0.00000 -2.15454 0.00000 -0.02852 0.73202 + 315 9PZ 0.00000 -0.92875 0.00000 1.36332 -1.86784 + 316 10D 0 0.00000 -0.01052 0.00000 -0.01163 0.04285 + 317 10D+1 -0.02819 0.00000 -0.02257 0.00000 0.00000 + 318 10D-1 0.00000 0.04250 0.00000 0.08130 0.06588 + 319 10D+2 0.00000 -0.00630 0.00000 -0.04667 0.03415 + 320 10D-2 0.06996 0.00000 0.08059 0.00000 0.00000 + 321 11D 0 0.00000 0.11306 0.00000 0.42822 -0.80932 + 322 11D+1 0.75749 0.00000 0.27807 0.00000 0.00000 + 323 11D-1 0.00000 -1.94736 0.00000 -0.63611 -1.27977 + 324 11D+2 0.00000 0.95614 0.00000 0.62918 -0.54619 + 325 11D-2 -1.24593 0.00000 -1.89489 0.00000 0.00000 + 326 12D 0 0.00000 -0.14365 0.00000 0.09078 -0.76187 + 327 12D+1 -0.87439 0.00000 0.10164 0.00000 0.00000 + 328 12D-1 0.00000 -0.84949 0.00000 -1.16603 -1.07311 + 329 12D+2 0.00000 0.85120 0.00000 0.49968 -0.55998 + 330 12D-2 -0.91558 0.00000 -0.75230 0.00000 0.00000 + 331 13F 0 0.00000 0.07774 0.00000 0.00180 -0.00171 + 332 13F+1 0.02606 0.00000 0.01012 0.00000 0.00000 + 333 13F-1 0.00000 -0.02330 0.00000 0.03210 -0.02908 + 334 13F+2 0.00000 0.08702 0.00000 0.01168 -0.01894 + 335 13F-2 0.02044 0.00000 -0.01916 0.00000 0.00000 + 336 13F+3 0.01843 0.00000 0.05692 0.00000 0.00000 + 337 13F-3 0.00000 0.03806 0.00000 0.03051 -0.00796 + 338 14F 0 0.00000 0.16832 0.00000 0.51718 0.15249 + 339 14F+1 0.19092 0.00000 0.33641 0.00000 0.00000 + 340 14F-1 0.00000 0.16460 0.00000 -0.12665 -0.62188 + 341 14F+2 0.00000 0.19618 0.00000 0.60452 0.41681 + 342 14F-2 -0.06205 0.00000 0.14965 0.00000 0.00000 + 343 14F+3 0.53839 0.00000 0.44355 0.00000 0.00000 + 344 14F-3 0.00000 0.14993 0.00000 0.16079 -0.21621 + 216 217 218 219 220 + (B2G)--V (B2G)--V (B1U)--V (B3G)--V (B3U)--V + Eigenvalues -- 4.39737 4.48277 4.49593 4.51211 4.56193 + 1 1 C 1S 0.00000 0.00000 -0.07685 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.33679 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.05621 0.00000 0.00000 + 4 4S 0.00000 0.00000 35.99402 0.00000 0.00000 + 5 5S 0.00000 0.00000 24.46692 0.00000 0.00000 + 6 6S 0.00000 0.00000 -3.40418 0.00000 0.00000 + 7 7PX 0.13536 0.04556 0.00000 0.00000 -0.03276 + 8 7PY 0.00000 0.00000 0.00000 -0.10669 0.00000 + 9 7PZ 0.00000 0.00000 0.01059 0.00000 0.00000 + 10 8PX -0.65188 -0.07293 0.00000 0.00000 -0.84735 + 11 8PY 0.00000 0.00000 0.00000 0.45841 0.00000 + 12 8PZ 0.00000 0.00000 -0.05749 0.00000 0.00000 + 13 9PX 12.16601 4.91388 0.00000 0.00000 6.87860 + 14 9PY 0.00000 0.00000 0.00000 -20.61175 0.00000 + 15 9PZ 0.00000 0.00000 -2.21713 0.00000 0.00000 + 16 10PX 3.76942 1.01506 0.00000 0.00000 1.35163 + 17 10PY 0.00000 0.00000 0.00000 -28.11481 0.00000 + 18 10PZ 0.00000 0.00000 -2.19139 0.00000 0.00000 + 19 11PX 0.26677 0.34578 0.00000 0.00000 0.05558 + 20 11PY 0.00000 0.00000 0.00000 -0.22694 0.00000 + 21 11PZ 0.00000 0.00000 0.50405 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.02237 0.00000 0.00000 + 23 12D+1 0.05268 -0.02071 0.00000 0.00000 -0.00657 + 24 12D-1 0.00000 0.00000 0.00000 -0.06767 0.00000 + 25 12D+2 0.00000 0.00000 0.12541 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 1.47592 0.00000 0.00000 + 28 13D+1 -1.29961 2.07092 0.00000 0.00000 1.81533 + 29 13D-1 0.00000 0.00000 0.00000 -0.22315 0.00000 + 30 13D+2 0.00000 0.00000 -1.72712 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 8.36525 0.00000 0.00000 + 33 14D+1 1.46441 0.62810 0.00000 0.00000 1.74781 + 34 14D-1 0.00000 0.00000 0.00000 -30.43326 0.00000 + 35 14D+2 0.00000 0.00000 5.68683 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 3.29832 0.00000 0.00000 + 38 15D+1 -0.01039 0.42509 0.00000 0.00000 0.20789 + 39 15D-1 0.00000 0.00000 0.00000 -0.18888 0.00000 + 40 15D+2 0.00000 0.00000 3.20267 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.02472 0.00000 0.00000 + 43 16F+1 -0.04510 0.07372 0.00000 0.00000 -0.04223 + 44 16F-1 0.00000 0.00000 0.00000 -0.01323 0.00000 + 45 16F+2 0.00000 0.00000 -0.03783 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.05093 0.03787 0.00000 0.00000 0.08167 + 48 16F-3 0.00000 0.00000 0.00000 -0.00781 0.00000 + 49 17F 0 0.00000 0.00000 -2.63719 0.00000 0.00000 + 50 17F+1 3.09258 -1.18800 0.00000 0.00000 0.73536 + 51 17F-1 0.00000 0.00000 0.00000 -2.55513 0.00000 + 52 17F+2 0.00000 0.00000 -2.26390 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 -1.27390 -2.34588 0.00000 0.00000 -2.61940 + 55 17F-3 0.00000 0.00000 0.00000 0.31668 0.00000 + 56 18F 0 0.00000 0.00000 -2.58402 0.00000 0.00000 + 57 18F+1 1.15949 -0.03175 0.00000 0.00000 -0.24163 + 58 18F-1 0.00000 0.00000 0.00000 2.46456 0.00000 + 59 18F+2 0.00000 0.00000 -4.05406 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 -0.36695 0.29732 0.00000 0.00000 -0.27148 + 62 18F-3 0.00000 0.00000 0.00000 3.68806 0.00000 + 63 19G 0 0.00000 0.00000 -0.19213 0.00000 0.00000 + 64 19G+1 -0.14144 -0.00218 0.00000 0.00000 0.06394 + 65 19G-1 0.00000 0.00000 0.00000 0.03960 0.00000 + 66 19G+2 0.00000 0.00000 -0.12576 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00950 -0.18132 0.00000 0.00000 -0.03799 + 69 19G-3 0.00000 0.00000 0.00000 -0.03282 0.00000 + 70 19G+4 0.00000 0.00000 0.04069 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 1.82428 0.00000 0.00000 + 73 20G+1 -1.13931 0.16480 0.00000 0.00000 -0.99114 + 74 20G-1 0.00000 0.00000 0.00000 2.58973 0.00000 + 75 20G+2 0.00000 0.00000 1.51162 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 -3.40585 0.32341 0.00000 0.00000 -1.37832 + 78 20G-3 0.00000 0.00000 0.00000 2.42346 0.00000 + 79 20G+4 0.00000 0.00000 -0.31390 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.07685 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.33679 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.05621 0.00000 0.00000 + 84 4S 0.00000 0.00000 -35.99402 0.00000 0.00000 + 85 5S 0.00000 0.00000 -24.46692 0.00000 0.00000 + 86 6S 0.00000 0.00000 3.40418 0.00000 0.00000 + 87 7PX -0.13536 -0.04556 0.00000 0.00000 -0.03276 + 88 7PY 0.00000 0.00000 0.00000 0.10669 0.00000 + 89 7PZ 0.00000 0.00000 0.01059 0.00000 0.00000 + 90 8PX 0.65188 0.07293 0.00000 0.00000 -0.84735 + 91 8PY 0.00000 0.00000 0.00000 -0.45841 0.00000 + 92 8PZ 0.00000 0.00000 -0.05749 0.00000 0.00000 + 93 9PX -12.16601 -4.91388 0.00000 0.00000 6.87860 + 94 9PY 0.00000 0.00000 0.00000 20.61175 0.00000 + 95 9PZ 0.00000 0.00000 -2.21713 0.00000 0.00000 + 96 10PX -3.76942 -1.01506 0.00000 0.00000 1.35163 + 97 10PY 0.00000 0.00000 0.00000 28.11481 0.00000 + 98 10PZ 0.00000 0.00000 -2.19139 0.00000 0.00000 + 99 11PX -0.26677 -0.34578 0.00000 0.00000 0.05558 + 100 11PY 0.00000 0.00000 0.00000 0.22694 0.00000 + 101 11PZ 0.00000 0.00000 0.50405 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.02237 0.00000 0.00000 + 103 12D+1 0.05268 -0.02071 0.00000 0.00000 0.00657 + 104 12D-1 0.00000 0.00000 0.00000 -0.06767 0.00000 + 105 12D+2 0.00000 0.00000 -0.12541 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -1.47592 0.00000 0.00000 + 108 13D+1 -1.29961 2.07092 0.00000 0.00000 -1.81533 + 109 13D-1 0.00000 0.00000 0.00000 -0.22315 0.00000 + 110 13D+2 0.00000 0.00000 1.72712 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -8.36525 0.00000 0.00000 + 113 14D+1 1.46441 0.62810 0.00000 0.00000 -1.74781 + 114 14D-1 0.00000 0.00000 0.00000 -30.43326 0.00000 + 115 14D+2 0.00000 0.00000 -5.68683 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -3.29832 0.00000 0.00000 + 118 15D+1 -0.01039 0.42509 0.00000 0.00000 -0.20789 + 119 15D-1 0.00000 0.00000 0.00000 -0.18888 0.00000 + 120 15D+2 0.00000 0.00000 -3.20267 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.02472 0.00000 0.00000 + 123 16F+1 0.04510 -0.07372 0.00000 0.00000 -0.04223 + 124 16F-1 0.00000 0.00000 0.00000 0.01323 0.00000 + 125 16F+2 0.00000 0.00000 -0.03783 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 -0.05093 -0.03787 0.00000 0.00000 0.08167 + 128 16F-3 0.00000 0.00000 0.00000 0.00781 0.00000 + 129 17F 0 0.00000 0.00000 -2.63719 0.00000 0.00000 + 130 17F+1 -3.09258 1.18800 0.00000 0.00000 0.73536 + 131 17F-1 0.00000 0.00000 0.00000 2.55513 0.00000 + 132 17F+2 0.00000 0.00000 -2.26390 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 1.27390 2.34588 0.00000 0.00000 -2.61940 + 135 17F-3 0.00000 0.00000 0.00000 -0.31668 0.00000 + 136 18F 0 0.00000 0.00000 -2.58402 0.00000 0.00000 + 137 18F+1 -1.15949 0.03175 0.00000 0.00000 -0.24163 + 138 18F-1 0.00000 0.00000 0.00000 -2.46456 0.00000 + 139 18F+2 0.00000 0.00000 -4.05406 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.36695 -0.29732 0.00000 0.00000 -0.27148 + 142 18F-3 0.00000 0.00000 0.00000 -3.68806 0.00000 + 143 19G 0 0.00000 0.00000 0.19213 0.00000 0.00000 + 144 19G+1 -0.14144 -0.00218 0.00000 0.00000 -0.06394 + 145 19G-1 0.00000 0.00000 0.00000 0.03960 0.00000 + 146 19G+2 0.00000 0.00000 0.12576 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00950 -0.18132 0.00000 0.00000 0.03799 + 149 19G-3 0.00000 0.00000 0.00000 -0.03282 0.00000 + 150 19G+4 0.00000 0.00000 -0.04069 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -1.82428 0.00000 0.00000 + 153 20G+1 -1.13931 0.16480 0.00000 0.00000 0.99114 + 154 20G-1 0.00000 0.00000 0.00000 2.58973 0.00000 + 155 20G+2 0.00000 0.00000 -1.51162 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 -3.40585 0.32341 0.00000 0.00000 1.37832 + 158 20G-3 0.00000 0.00000 0.00000 2.42346 0.00000 + 159 20G+4 0.00000 0.00000 0.31390 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.01328 -0.00041 0.00000 + 162 2S 0.00000 0.00000 -0.08969 3.74743 0.00000 + 163 3S 0.00000 0.00000 -11.73964 37.88763 0.00000 + 164 4S 0.00000 0.00000 -0.43553 19.52389 0.00000 + 165 5S 0.00000 0.00000 -0.22364 0.25928 0.00000 + 166 6PX 0.16768 0.06125 0.00000 0.00000 0.12623 + 167 6PY 0.00000 0.00000 -0.06715 0.06013 0.00000 + 168 6PZ 0.00000 0.00000 -0.09005 0.05184 0.00000 + 169 7PX -2.30770 -0.74184 0.00000 0.00000 -1.88390 + 170 7PY 0.00000 0.00000 1.15347 -1.03179 0.00000 + 171 7PZ 0.00000 0.00000 1.54800 -0.70366 0.00000 + 172 8PX -3.82170 -2.30433 0.00000 0.00000 -3.09318 + 173 8PY 0.00000 0.00000 6.00803 -7.98033 0.00000 + 174 8PZ 0.00000 0.00000 0.36960 -2.91068 0.00000 + 175 9PX -0.82443 -1.01266 0.00000 0.00000 -0.58335 + 176 9PY 0.00000 0.00000 2.99588 -3.20356 0.00000 + 177 9PZ 0.00000 0.00000 -0.95349 -1.70107 0.00000 + 178 10D 0 0.00000 0.00000 -0.04125 0.07776 0.00000 + 179 10D+1 0.01881 -0.05628 0.00000 0.00000 -0.03411 + 180 10D-1 0.00000 0.00000 0.00805 -0.01181 0.00000 + 181 10D+2 0.00000 0.00000 -0.02018 0.00455 0.00000 + 182 10D-2 -0.03479 -0.04141 0.00000 0.00000 -0.05079 + 183 11D 0 0.00000 0.00000 0.52177 -1.30600 0.00000 + 184 11D+1 0.15374 1.34458 0.00000 0.00000 1.01562 + 185 11D-1 0.00000 0.00000 -1.07482 0.43203 0.00000 + 186 11D+2 0.00000 0.00000 1.05047 -0.19792 0.00000 + 187 11D-2 1.41695 1.02540 0.00000 0.00000 1.38666 + 188 12D 0 0.00000 0.00000 0.59430 -1.67514 0.00000 + 189 12D+1 -0.22405 0.83951 0.00000 0.00000 0.43472 + 190 12D-1 0.00000 0.00000 -0.98712 -0.35870 0.00000 + 191 12D+2 0.00000 0.00000 0.98991 -0.24921 0.00000 + 192 12D-2 0.94813 0.89357 0.00000 0.00000 0.69820 + 193 13F 0 0.00000 0.00000 -0.01805 -0.02613 0.00000 + 194 13F+1 -0.02698 -0.00348 0.00000 0.00000 -0.02909 + 195 13F-1 0.00000 0.00000 -0.01552 0.01562 0.00000 + 196 13F+2 0.00000 0.00000 -0.02104 -0.00742 0.00000 + 197 13F-2 -0.02957 -0.04559 0.00000 0.00000 -0.04433 + 198 13F+3 0.03213 0.03160 0.00000 0.00000 0.01972 + 199 13F-3 0.00000 0.00000 -0.00980 -0.01136 0.00000 + 200 14F 0 0.00000 0.00000 -0.13936 0.55724 0.00000 + 201 14F+1 0.43783 -0.40565 0.00000 0.00000 0.17557 + 202 14F-1 0.00000 0.00000 0.17120 0.33343 0.00000 + 203 14F+2 0.00000 0.00000 -0.08910 -0.03456 0.00000 + 204 14F-2 0.15689 -0.54959 0.00000 0.00000 -0.39943 + 205 14F+3 0.00030 0.23256 0.00000 0.00000 0.08270 + 206 14F-3 0.00000 0.00000 -0.17067 0.00140 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.01328 0.00041 0.00000 + 208 2S 0.00000 0.00000 -0.08969 -3.74743 0.00000 + 209 3S 0.00000 0.00000 -11.73964 -37.88763 0.00000 + 210 4S 0.00000 0.00000 -0.43553 -19.52389 0.00000 + 211 5S 0.00000 0.00000 -0.22364 -0.25928 0.00000 + 212 6PX 0.16768 0.06125 0.00000 0.00000 0.12623 + 213 6PY 0.00000 0.00000 0.06715 0.06013 0.00000 + 214 6PZ 0.00000 0.00000 -0.09005 -0.05184 0.00000 + 215 7PX -2.30770 -0.74184 0.00000 0.00000 -1.88390 + 216 7PY 0.00000 0.00000 -1.15347 -1.03179 0.00000 + 217 7PZ 0.00000 0.00000 1.54800 0.70366 0.00000 + 218 8PX -3.82170 -2.30433 0.00000 0.00000 -3.09318 + 219 8PY 0.00000 0.00000 -6.00803 -7.98033 0.00000 + 220 8PZ 0.00000 0.00000 0.36960 2.91068 0.00000 + 221 9PX -0.82443 -1.01266 0.00000 0.00000 -0.58335 + 222 9PY 0.00000 0.00000 -2.99588 -3.20356 0.00000 + 223 9PZ 0.00000 0.00000 -0.95349 1.70107 0.00000 + 224 10D 0 0.00000 0.00000 -0.04125 -0.07776 0.00000 + 225 10D+1 0.01881 -0.05628 0.00000 0.00000 -0.03411 + 226 10D-1 0.00000 0.00000 -0.00805 -0.01181 0.00000 + 227 10D+2 0.00000 0.00000 -0.02018 -0.00455 0.00000 + 228 10D-2 0.03479 0.04141 0.00000 0.00000 0.05079 + 229 11D 0 0.00000 0.00000 0.52177 1.30600 0.00000 + 230 11D+1 0.15374 1.34458 0.00000 0.00000 1.01562 + 231 11D-1 0.00000 0.00000 1.07482 0.43203 0.00000 + 232 11D+2 0.00000 0.00000 1.05047 0.19792 0.00000 + 233 11D-2 -1.41695 -1.02540 0.00000 0.00000 -1.38666 + 234 12D 0 0.00000 0.00000 0.59430 1.67514 0.00000 + 235 12D+1 -0.22405 0.83951 0.00000 0.00000 0.43472 + 236 12D-1 0.00000 0.00000 0.98712 -0.35870 0.00000 + 237 12D+2 0.00000 0.00000 0.98991 0.24921 0.00000 + 238 12D-2 -0.94813 -0.89357 0.00000 0.00000 -0.69820 + 239 13F 0 0.00000 0.00000 -0.01805 0.02613 0.00000 + 240 13F+1 -0.02698 -0.00348 0.00000 0.00000 -0.02909 + 241 13F-1 0.00000 0.00000 0.01552 0.01562 0.00000 + 242 13F+2 0.00000 0.00000 -0.02104 0.00742 0.00000 + 243 13F-2 0.02957 0.04559 0.00000 0.00000 0.04433 + 244 13F+3 0.03213 0.03160 0.00000 0.00000 0.01972 + 245 13F-3 0.00000 0.00000 0.00980 -0.01136 0.00000 + 246 14F 0 0.00000 0.00000 -0.13936 -0.55724 0.00000 + 247 14F+1 0.43783 -0.40565 0.00000 0.00000 0.17557 + 248 14F-1 0.00000 0.00000 -0.17120 0.33343 0.00000 + 249 14F+2 0.00000 0.00000 -0.08910 0.03456 0.00000 + 250 14F-2 -0.15689 0.54959 0.00000 0.00000 0.39943 + 251 14F+3 0.00030 0.23256 0.00000 0.00000 0.08270 + 252 14F-3 0.00000 0.00000 0.17067 0.00140 0.00000 + 253 5 H 1S 0.00000 0.00000 0.01328 0.00041 0.00000 + 254 2S 0.00000 0.00000 0.08969 -3.74743 0.00000 + 255 3S 0.00000 0.00000 11.73964 -37.88763 0.00000 + 256 4S 0.00000 0.00000 0.43553 -19.52389 0.00000 + 257 5S 0.00000 0.00000 0.22364 -0.25928 0.00000 + 258 6PX -0.16768 -0.06125 0.00000 0.00000 0.12623 + 259 6PY 0.00000 0.00000 0.06715 -0.06013 0.00000 + 260 6PZ 0.00000 0.00000 -0.09005 0.05184 0.00000 + 261 7PX 2.30770 0.74184 0.00000 0.00000 -1.88390 + 262 7PY 0.00000 0.00000 -1.15347 1.03179 0.00000 + 263 7PZ 0.00000 0.00000 1.54800 -0.70366 0.00000 + 264 8PX 3.82170 2.30433 0.00000 0.00000 -3.09318 + 265 8PY 0.00000 0.00000 -6.00803 7.98033 0.00000 + 266 8PZ 0.00000 0.00000 0.36960 -2.91068 0.00000 + 267 9PX 0.82443 1.01266 0.00000 0.00000 -0.58335 + 268 9PY 0.00000 0.00000 -2.99588 3.20356 0.00000 + 269 9PZ 0.00000 0.00000 -0.95349 -1.70107 0.00000 + 270 10D 0 0.00000 0.00000 0.04125 -0.07776 0.00000 + 271 10D+1 0.01881 -0.05628 0.00000 0.00000 0.03411 + 272 10D-1 0.00000 0.00000 0.00805 -0.01181 0.00000 + 273 10D+2 0.00000 0.00000 0.02018 -0.00455 0.00000 + 274 10D-2 0.03479 0.04141 0.00000 0.00000 -0.05079 + 275 11D 0 0.00000 0.00000 -0.52177 1.30600 0.00000 + 276 11D+1 0.15374 1.34458 0.00000 0.00000 -1.01562 + 277 11D-1 0.00000 0.00000 -1.07482 0.43203 0.00000 + 278 11D+2 0.00000 0.00000 -1.05047 0.19792 0.00000 + 279 11D-2 -1.41695 -1.02540 0.00000 0.00000 1.38666 + 280 12D 0 0.00000 0.00000 -0.59430 1.67514 0.00000 + 281 12D+1 -0.22405 0.83951 0.00000 0.00000 -0.43472 + 282 12D-1 0.00000 0.00000 -0.98712 -0.35870 0.00000 + 283 12D+2 0.00000 0.00000 -0.98991 0.24921 0.00000 + 284 12D-2 -0.94813 -0.89357 0.00000 0.00000 0.69820 + 285 13F 0 0.00000 0.00000 -0.01805 -0.02613 0.00000 + 286 13F+1 0.02698 0.00348 0.00000 0.00000 -0.02909 + 287 13F-1 0.00000 0.00000 0.01552 -0.01562 0.00000 + 288 13F+2 0.00000 0.00000 -0.02104 -0.00742 0.00000 + 289 13F-2 -0.02957 -0.04559 0.00000 0.00000 0.04433 + 290 13F+3 -0.03213 -0.03160 0.00000 0.00000 0.01972 + 291 13F-3 0.00000 0.00000 0.00980 0.01136 0.00000 + 292 14F 0 0.00000 0.00000 -0.13936 0.55724 0.00000 + 293 14F+1 -0.43783 0.40565 0.00000 0.00000 0.17557 + 294 14F-1 0.00000 0.00000 -0.17120 -0.33343 0.00000 + 295 14F+2 0.00000 0.00000 -0.08910 -0.03456 0.00000 + 296 14F-2 0.15689 -0.54959 0.00000 0.00000 0.39943 + 297 14F+3 -0.00030 -0.23256 0.00000 0.00000 0.08270 + 298 14F-3 0.00000 0.00000 0.17067 -0.00140 0.00000 + 299 6 H 1S 0.00000 0.00000 0.01328 -0.00041 0.00000 + 300 2S 0.00000 0.00000 0.08969 3.74743 0.00000 + 301 3S 0.00000 0.00000 11.73964 37.88763 0.00000 + 302 4S 0.00000 0.00000 0.43553 19.52389 0.00000 + 303 5S 0.00000 0.00000 0.22364 0.25928 0.00000 + 304 6PX -0.16768 -0.06125 0.00000 0.00000 0.12623 + 305 6PY 0.00000 0.00000 -0.06715 -0.06013 0.00000 + 306 6PZ 0.00000 0.00000 -0.09005 -0.05184 0.00000 + 307 7PX 2.30770 0.74184 0.00000 0.00000 -1.88390 + 308 7PY 0.00000 0.00000 1.15347 1.03179 0.00000 + 309 7PZ 0.00000 0.00000 1.54800 0.70366 0.00000 + 310 8PX 3.82170 2.30433 0.00000 0.00000 -3.09318 + 311 8PY 0.00000 0.00000 6.00803 7.98033 0.00000 + 312 8PZ 0.00000 0.00000 0.36960 2.91068 0.00000 + 313 9PX 0.82443 1.01266 0.00000 0.00000 -0.58335 + 314 9PY 0.00000 0.00000 2.99588 3.20356 0.00000 + 315 9PZ 0.00000 0.00000 -0.95349 1.70107 0.00000 + 316 10D 0 0.00000 0.00000 0.04125 0.07776 0.00000 + 317 10D+1 0.01881 -0.05628 0.00000 0.00000 0.03411 + 318 10D-1 0.00000 0.00000 -0.00805 -0.01181 0.00000 + 319 10D+2 0.00000 0.00000 0.02018 0.00455 0.00000 + 320 10D-2 -0.03479 -0.04141 0.00000 0.00000 0.05079 + 321 11D 0 0.00000 0.00000 -0.52177 -1.30600 0.00000 + 322 11D+1 0.15374 1.34458 0.00000 0.00000 -1.01562 + 323 11D-1 0.00000 0.00000 1.07482 0.43203 0.00000 + 324 11D+2 0.00000 0.00000 -1.05047 -0.19792 0.00000 + 325 11D-2 1.41695 1.02540 0.00000 0.00000 -1.38666 + 326 12D 0 0.00000 0.00000 -0.59430 -1.67514 0.00000 + 327 12D+1 -0.22405 0.83951 0.00000 0.00000 -0.43472 + 328 12D-1 0.00000 0.00000 0.98712 -0.35870 0.00000 + 329 12D+2 0.00000 0.00000 -0.98991 -0.24921 0.00000 + 330 12D-2 0.94813 0.89357 0.00000 0.00000 -0.69820 + 331 13F 0 0.00000 0.00000 -0.01805 0.02613 0.00000 + 332 13F+1 0.02698 0.00348 0.00000 0.00000 -0.02909 + 333 13F-1 0.00000 0.00000 -0.01552 -0.01562 0.00000 + 334 13F+2 0.00000 0.00000 -0.02104 0.00742 0.00000 + 335 13F-2 0.02957 0.04559 0.00000 0.00000 -0.04433 + 336 13F+3 -0.03213 -0.03160 0.00000 0.00000 0.01972 + 337 13F-3 0.00000 0.00000 -0.00980 0.01136 0.00000 + 338 14F 0 0.00000 0.00000 -0.13936 -0.55724 0.00000 + 339 14F+1 -0.43783 0.40565 0.00000 0.00000 0.17557 + 340 14F-1 0.00000 0.00000 0.17120 -0.33343 0.00000 + 341 14F+2 0.00000 0.00000 -0.08910 0.03456 0.00000 + 342 14F-2 -0.15689 0.54959 0.00000 0.00000 -0.39943 + 343 14F+3 -0.00030 -0.23256 0.00000 0.00000 0.08270 + 344 14F-3 0.00000 0.00000 -0.17067 -0.00140 0.00000 + 221 222 223 224 225 + (B1U)--V (B2U)--V (AG)--V (AU)--V (B1U)--V + Eigenvalues -- 4.57953 4.66304 4.74932 4.81572 4.86464 + 1 1 C 1S 0.00459 0.00000 0.05680 0.00000 -0.00880 + 2 2S -0.12899 0.00000 -0.37824 0.00000 0.09173 + 3 3S -5.39766 0.00000 -4.24873 0.00000 1.56485 + 4 4S 25.57471 0.00000 -3.77938 0.00000 5.49709 + 5 5S 27.11782 0.00000 20.58404 0.00000 -15.29457 + 6 6S 5.29871 0.00000 2.06445 0.00000 3.09373 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.09101 0.00000 0.00000 0.00000 + 9 7PZ 0.03814 0.00000 0.03332 0.00000 0.07071 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -2.10503 0.00000 0.00000 0.00000 + 12 8PZ 0.91946 0.00000 -0.99607 0.00000 -0.30626 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -0.85084 0.00000 0.00000 0.00000 + 15 9PZ -14.65822 0.00000 4.58536 0.00000 -10.22394 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 1.47990 0.00000 0.00000 0.00000 + 18 10PZ -5.09448 0.00000 3.82520 0.00000 17.66077 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.11645 0.00000 0.00000 0.00000 + 21 11PZ -0.95131 0.00000 0.24990 0.00000 -0.39422 + 22 12D 0 -0.02183 0.00000 0.07268 0.00000 0.04633 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 -0.09085 0.00000 0.00000 0.00000 + 25 12D+2 0.04101 0.00000 -0.04854 0.00000 0.00633 + 26 12D-2 0.00000 0.00000 0.00000 0.00810 0.00000 + 27 13D 0 -0.01799 0.00000 -0.38113 0.00000 -1.49530 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 2.45639 0.00000 0.00000 0.00000 + 30 13D+2 -2.51228 0.00000 -0.49267 0.00000 -0.59877 + 31 13D-2 0.00000 0.00000 0.00000 1.23047 0.00000 + 32 14D 0 7.95375 0.00000 1.67884 0.00000 -4.41970 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 -5.20384 0.00000 0.00000 0.00000 + 35 14D+2 3.22256 0.00000 -3.23077 0.00000 -1.38932 + 36 14D-2 0.00000 0.00000 0.00000 2.25135 0.00000 + 37 15D 0 -0.05726 0.00000 -1.73556 0.00000 -4.53709 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.28668 0.00000 0.00000 0.00000 + 40 15D+2 -0.38843 0.00000 -1.74699 0.00000 -3.59952 + 41 15D-2 0.00000 0.00000 0.00000 0.63299 0.00000 + 42 16F 0 -0.07436 0.00000 0.06995 0.00000 0.04431 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.01339 0.00000 0.00000 0.00000 + 45 16F+2 -0.08770 0.00000 0.05292 0.00000 0.04269 + 46 16F-2 0.00000 0.00000 0.00000 -0.07373 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.04732 0.00000 0.00000 0.00000 + 49 17F 0 -0.93254 0.00000 -2.21034 0.00000 -1.85470 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 -1.17844 0.00000 0.00000 0.00000 + 52 17F+2 -0.10687 0.00000 -2.52310 0.00000 -1.68659 + 53 17F-2 0.00000 0.00000 0.00000 4.69125 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 -1.96035 0.00000 0.00000 0.00000 + 56 18F 0 -1.56925 0.00000 -1.27154 0.00000 -2.72975 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.04968 0.00000 0.00000 0.00000 + 59 18F+2 -1.97567 0.00000 -1.10304 0.00000 -2.99661 + 60 18F-2 0.00000 0.00000 0.00000 0.64243 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 -0.53637 0.00000 0.00000 0.00000 + 63 19G 0 0.14577 0.00000 -0.05561 0.00000 -0.11518 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.04576 0.00000 0.00000 0.00000 + 66 19G+2 0.02481 0.00000 0.01541 0.00000 0.06083 + 67 19G-2 0.00000 0.00000 0.00000 0.11303 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.01467 0.00000 0.00000 0.00000 + 70 19G+4 0.10819 0.00000 0.03536 0.00000 -0.02612 + 71 19G-4 0.00000 0.00000 0.00000 0.03369 0.00000 + 72 20G 0 -2.18423 0.00000 -1.33867 0.00000 2.48235 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 -4.65552 0.00000 0.00000 0.00000 + 75 20G+2 -2.01425 0.00000 -1.67131 0.00000 3.30567 + 76 20G-2 0.00000 0.00000 0.00000 -1.56111 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -1.18927 0.00000 0.00000 0.00000 + 79 20G+4 -1.10926 0.00000 -0.18648 0.00000 1.32754 + 80 20G-4 0.00000 0.00000 0.00000 -1.54836 0.00000 + 81 2 C 1S -0.00459 0.00000 0.05680 0.00000 0.00880 + 82 2S 0.12899 0.00000 -0.37824 0.00000 -0.09173 + 83 3S 5.39766 0.00000 -4.24873 0.00000 -1.56485 + 84 4S -25.57471 0.00000 -3.77938 0.00000 -5.49709 + 85 5S -27.11782 0.00000 20.58404 0.00000 15.29457 + 86 6S -5.29871 0.00000 2.06445 0.00000 -3.09373 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.09101 0.00000 0.00000 0.00000 + 89 7PZ 0.03814 0.00000 -0.03332 0.00000 0.07071 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -2.10503 0.00000 0.00000 0.00000 + 92 8PZ 0.91946 0.00000 0.99607 0.00000 -0.30626 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 -0.85084 0.00000 0.00000 0.00000 + 95 9PZ -14.65822 0.00000 -4.58536 0.00000 -10.22394 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 1.47990 0.00000 0.00000 0.00000 + 98 10PZ -5.09448 0.00000 -3.82520 0.00000 17.66077 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.11645 0.00000 0.00000 0.00000 + 101 11PZ -0.95131 0.00000 -0.24990 0.00000 -0.39422 + 102 12D 0 0.02183 0.00000 0.07268 0.00000 -0.04633 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.09085 0.00000 0.00000 0.00000 + 105 12D+2 -0.04101 0.00000 -0.04854 0.00000 -0.00633 + 106 12D-2 0.00000 0.00000 0.00000 -0.00810 0.00000 + 107 13D 0 0.01799 0.00000 -0.38113 0.00000 1.49530 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 -2.45639 0.00000 0.00000 0.00000 + 110 13D+2 2.51228 0.00000 -0.49267 0.00000 0.59877 + 111 13D-2 0.00000 0.00000 0.00000 -1.23047 0.00000 + 112 14D 0 -7.95375 0.00000 1.67884 0.00000 4.41970 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 5.20384 0.00000 0.00000 0.00000 + 115 14D+2 -3.22256 0.00000 -3.23077 0.00000 1.38932 + 116 14D-2 0.00000 0.00000 0.00000 -2.25135 0.00000 + 117 15D 0 0.05726 0.00000 -1.73556 0.00000 4.53709 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 -0.28668 0.00000 0.00000 0.00000 + 120 15D+2 0.38843 0.00000 -1.74699 0.00000 3.59952 + 121 15D-2 0.00000 0.00000 0.00000 -0.63299 0.00000 + 122 16F 0 -0.07436 0.00000 -0.06995 0.00000 0.04431 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.01339 0.00000 0.00000 0.00000 + 125 16F+2 -0.08770 0.00000 -0.05292 0.00000 0.04269 + 126 16F-2 0.00000 0.00000 0.00000 -0.07373 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.04732 0.00000 0.00000 0.00000 + 129 17F 0 -0.93254 0.00000 2.21034 0.00000 -1.85470 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -1.17844 0.00000 0.00000 0.00000 + 132 17F+2 -0.10687 0.00000 2.52310 0.00000 -1.68659 + 133 17F-2 0.00000 0.00000 0.00000 4.69125 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -1.96035 0.00000 0.00000 0.00000 + 136 18F 0 -1.56925 0.00000 1.27154 0.00000 -2.72975 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.04968 0.00000 0.00000 0.00000 + 139 18F+2 -1.97567 0.00000 1.10304 0.00000 -2.99661 + 140 18F-2 0.00000 0.00000 0.00000 0.64243 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 -0.53637 0.00000 0.00000 0.00000 + 143 19G 0 -0.14577 0.00000 -0.05561 0.00000 0.11518 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.04576 0.00000 0.00000 0.00000 + 146 19G+2 -0.02481 0.00000 0.01541 0.00000 -0.06083 + 147 19G-2 0.00000 0.00000 0.00000 -0.11303 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.01467 0.00000 0.00000 0.00000 + 150 19G+4 -0.10819 0.00000 0.03536 0.00000 0.02612 + 151 19G-4 0.00000 0.00000 0.00000 -0.03369 0.00000 + 152 20G 0 2.18423 0.00000 -1.33867 0.00000 -2.48235 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 4.65552 0.00000 0.00000 0.00000 + 155 20G+2 2.01425 0.00000 -1.67131 0.00000 -3.30567 + 156 20G-2 0.00000 0.00000 0.00000 1.56111 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 1.18927 0.00000 0.00000 0.00000 + 159 20G+4 1.10926 0.00000 -0.18648 0.00000 -1.32754 + 160 20G-4 0.00000 0.00000 0.00000 1.54836 0.00000 + 161 3 H 1S -0.01167 -0.00746 0.02279 0.00000 -0.00655 + 162 2S -1.63925 -3.69530 -3.79816 0.00000 0.16024 + 163 3S -2.50584 5.73142 -5.08020 0.00000 -3.89250 + 164 4S -3.27525 -0.36174 -5.95173 0.00000 -12.87642 + 165 5S 0.23103 -0.05482 -0.16108 0.00000 0.02328 + 166 6PX 0.00000 0.00000 0.00000 0.12029 0.00000 + 167 6PY -0.12900 0.03869 -0.07830 0.00000 0.03437 + 168 6PZ -0.01142 -0.14918 0.02342 0.00000 -0.12971 + 169 7PX 0.00000 0.00000 0.00000 -1.76621 0.00000 + 170 7PY 1.72392 -0.32213 1.49772 0.00000 -0.69232 + 171 7PZ -0.03993 2.44173 -0.14822 0.00000 2.30375 + 172 8PX 0.00000 0.00000 0.00000 -3.30595 0.00000 + 173 8PY 1.08254 -4.32348 -1.21403 0.00000 -3.44438 + 174 8PZ -1.66091 1.35340 -1.40070 0.00000 4.56671 + 175 9PX 0.00000 0.00000 0.00000 -0.87220 0.00000 + 176 9PY 0.14680 -0.35800 -0.88142 0.00000 -0.79676 + 177 9PZ 0.87261 -0.00557 1.13444 0.00000 3.87066 + 178 10D 0 0.00781 -0.01408 0.00303 0.00000 0.05888 + 179 10D+1 0.00000 0.00000 0.00000 -0.04683 0.00000 + 180 10D-1 0.03597 -0.01496 -0.03712 0.00000 0.01920 + 181 10D+2 0.05009 0.04975 0.08300 0.00000 0.03036 + 182 10D-2 0.00000 0.00000 0.00000 -0.05950 0.00000 + 183 11D 0 0.30632 -0.16692 0.36164 0.00000 -1.86079 + 184 11D+1 0.00000 0.00000 0.00000 1.44455 0.00000 + 185 11D-1 -1.32992 -0.86925 0.25433 0.00000 -0.60355 + 186 11D+2 -0.36829 -1.01842 -0.95118 0.00000 -0.51446 + 187 11D-2 0.00000 0.00000 0.00000 1.23292 0.00000 + 188 12D 0 0.09527 -0.32008 -0.02626 0.00000 -1.53575 + 189 12D+1 0.00000 0.00000 0.00000 0.63731 0.00000 + 190 12D-1 -0.50808 0.12931 0.67192 0.00000 -0.77922 + 191 12D+2 -0.50401 -0.33766 -1.15501 0.00000 -1.08395 + 192 12D-2 0.00000 0.00000 0.00000 0.56383 0.00000 + 193 13F 0 -0.02274 -0.01240 -0.02183 0.00000 0.01661 + 194 13F+1 0.00000 0.00000 0.00000 -0.03516 0.00000 + 195 13F-1 0.02148 0.03187 0.00333 0.00000 0.01527 + 196 13F+2 -0.04730 -0.03793 -0.00161 0.00000 0.01789 + 197 13F-2 0.00000 0.00000 0.00000 -0.01837 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.03015 0.00000 + 199 13F-3 -0.02228 0.03031 -0.00977 0.00000 -0.00319 + 200 14F 0 -0.21962 -0.42683 -0.07144 0.00000 0.24920 + 201 14F+1 0.00000 0.00000 0.00000 -0.06146 0.00000 + 202 14F-1 0.68388 -0.22354 0.09478 0.00000 0.31002 + 203 14F+2 -0.30872 0.03255 0.16358 0.00000 -0.01834 + 204 14F-2 0.00000 0.00000 0.00000 -0.27336 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.16289 0.00000 + 206 14F-3 0.52361 -0.12559 0.53281 0.00000 -0.00745 + 207 4 H 1S -0.01167 0.00746 0.02279 0.00000 -0.00655 + 208 2S -1.63925 3.69530 -3.79816 0.00000 0.16024 + 209 3S -2.50584 -5.73142 -5.08020 0.00000 -3.89250 + 210 4S -3.27525 0.36174 -5.95173 0.00000 -12.87642 + 211 5S 0.23103 0.05482 -0.16108 0.00000 0.02328 + 212 6PX 0.00000 0.00000 0.00000 -0.12029 0.00000 + 213 6PY 0.12900 0.03869 0.07830 0.00000 -0.03437 + 214 6PZ -0.01142 0.14918 0.02342 0.00000 -0.12971 + 215 7PX 0.00000 0.00000 0.00000 1.76621 0.00000 + 216 7PY -1.72392 -0.32213 -1.49772 0.00000 0.69232 + 217 7PZ -0.03993 -2.44173 -0.14822 0.00000 2.30375 + 218 8PX 0.00000 0.00000 0.00000 3.30595 0.00000 + 219 8PY -1.08254 -4.32348 1.21403 0.00000 3.44438 + 220 8PZ -1.66091 -1.35340 -1.40070 0.00000 4.56671 + 221 9PX 0.00000 0.00000 0.00000 0.87220 0.00000 + 222 9PY -0.14680 -0.35800 0.88142 0.00000 0.79676 + 223 9PZ 0.87261 0.00557 1.13444 0.00000 3.87066 + 224 10D 0 0.00781 0.01408 0.00303 0.00000 0.05888 + 225 10D+1 0.00000 0.00000 0.00000 0.04683 0.00000 + 226 10D-1 -0.03597 -0.01496 0.03712 0.00000 -0.01920 + 227 10D+2 0.05009 -0.04975 0.08300 0.00000 0.03036 + 228 10D-2 0.00000 0.00000 0.00000 -0.05950 0.00000 + 229 11D 0 0.30632 0.16692 0.36164 0.00000 -1.86079 + 230 11D+1 0.00000 0.00000 0.00000 -1.44455 0.00000 + 231 11D-1 1.32992 -0.86925 -0.25433 0.00000 0.60355 + 232 11D+2 -0.36829 1.01842 -0.95118 0.00000 -0.51446 + 233 11D-2 0.00000 0.00000 0.00000 1.23292 0.00000 + 234 12D 0 0.09527 0.32008 -0.02626 0.00000 -1.53575 + 235 12D+1 0.00000 0.00000 0.00000 -0.63731 0.00000 + 236 12D-1 0.50808 0.12931 -0.67192 0.00000 0.77922 + 237 12D+2 -0.50401 0.33766 -1.15501 0.00000 -1.08395 + 238 12D-2 0.00000 0.00000 0.00000 0.56383 0.00000 + 239 13F 0 -0.02274 0.01240 -0.02183 0.00000 0.01661 + 240 13F+1 0.00000 0.00000 0.00000 0.03516 0.00000 + 241 13F-1 -0.02148 0.03187 -0.00333 0.00000 -0.01527 + 242 13F+2 -0.04730 0.03793 -0.00161 0.00000 0.01789 + 243 13F-2 0.00000 0.00000 0.00000 -0.01837 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 -0.03015 0.00000 + 245 13F-3 0.02228 0.03031 0.00977 0.00000 0.00319 + 246 14F 0 -0.21962 0.42683 -0.07144 0.00000 0.24920 + 247 14F+1 0.00000 0.00000 0.00000 0.06146 0.00000 + 248 14F-1 -0.68388 -0.22354 -0.09478 0.00000 -0.31002 + 249 14F+2 -0.30872 -0.03255 0.16358 0.00000 -0.01834 + 250 14F-2 0.00000 0.00000 0.00000 -0.27336 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 -0.16289 0.00000 + 252 14F-3 -0.52361 -0.12559 -0.53281 0.00000 0.00745 + 253 5 H 1S 0.01167 -0.00746 0.02279 0.00000 0.00655 + 254 2S 1.63925 -3.69530 -3.79816 0.00000 -0.16024 + 255 3S 2.50584 5.73142 -5.08020 0.00000 3.89250 + 256 4S 3.27525 -0.36174 -5.95173 0.00000 12.87642 + 257 5S -0.23103 -0.05482 -0.16108 0.00000 -0.02328 + 258 6PX 0.00000 0.00000 0.00000 -0.12029 0.00000 + 259 6PY 0.12900 0.03869 -0.07830 0.00000 -0.03437 + 260 6PZ -0.01142 0.14918 -0.02342 0.00000 -0.12971 + 261 7PX 0.00000 0.00000 0.00000 1.76621 0.00000 + 262 7PY -1.72392 -0.32213 1.49772 0.00000 0.69232 + 263 7PZ -0.03993 -2.44173 0.14822 0.00000 2.30375 + 264 8PX 0.00000 0.00000 0.00000 3.30595 0.00000 + 265 8PY -1.08254 -4.32348 -1.21403 0.00000 3.44438 + 266 8PZ -1.66091 -1.35340 1.40070 0.00000 4.56671 + 267 9PX 0.00000 0.00000 0.00000 0.87220 0.00000 + 268 9PY -0.14680 -0.35800 -0.88142 0.00000 0.79676 + 269 9PZ 0.87261 0.00557 -1.13444 0.00000 3.87066 + 270 10D 0 -0.00781 -0.01408 0.00303 0.00000 -0.05888 + 271 10D+1 0.00000 0.00000 0.00000 -0.04683 0.00000 + 272 10D-1 0.03597 0.01496 0.03712 0.00000 0.01920 + 273 10D+2 -0.05009 0.04975 0.08300 0.00000 -0.03036 + 274 10D-2 0.00000 0.00000 0.00000 0.05950 0.00000 + 275 11D 0 -0.30632 -0.16692 0.36164 0.00000 1.86079 + 276 11D+1 0.00000 0.00000 0.00000 1.44455 0.00000 + 277 11D-1 -1.32992 0.86925 -0.25433 0.00000 -0.60355 + 278 11D+2 0.36829 -1.01842 -0.95118 0.00000 0.51446 + 279 11D-2 0.00000 0.00000 0.00000 -1.23292 0.00000 + 280 12D 0 -0.09527 -0.32008 -0.02626 0.00000 1.53575 + 281 12D+1 0.00000 0.00000 0.00000 0.63731 0.00000 + 282 12D-1 -0.50808 -0.12931 -0.67192 0.00000 -0.77922 + 283 12D+2 0.50401 -0.33766 -1.15501 0.00000 1.08395 + 284 12D-2 0.00000 0.00000 0.00000 -0.56383 0.00000 + 285 13F 0 -0.02274 0.01240 0.02183 0.00000 0.01661 + 286 13F+1 0.00000 0.00000 0.00000 0.03516 0.00000 + 287 13F-1 -0.02148 0.03187 0.00333 0.00000 -0.01527 + 288 13F+2 -0.04730 0.03793 0.00161 0.00000 0.01789 + 289 13F-2 0.00000 0.00000 0.00000 -0.01837 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 -0.03015 0.00000 + 291 13F-3 0.02228 0.03031 -0.00977 0.00000 0.00319 + 292 14F 0 -0.21962 0.42683 0.07144 0.00000 0.24920 + 293 14F+1 0.00000 0.00000 0.00000 0.06146 0.00000 + 294 14F-1 -0.68388 -0.22354 0.09478 0.00000 -0.31002 + 295 14F+2 -0.30872 -0.03255 -0.16358 0.00000 -0.01834 + 296 14F-2 0.00000 0.00000 0.00000 -0.27336 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 -0.16289 0.00000 + 298 14F-3 -0.52361 -0.12559 0.53281 0.00000 0.00745 + 299 6 H 1S 0.01167 0.00746 0.02279 0.00000 0.00655 + 300 2S 1.63925 3.69530 -3.79816 0.00000 -0.16024 + 301 3S 2.50584 -5.73142 -5.08020 0.00000 3.89250 + 302 4S 3.27525 0.36174 -5.95173 0.00000 12.87642 + 303 5S -0.23103 0.05482 -0.16108 0.00000 -0.02328 + 304 6PX 0.00000 0.00000 0.00000 0.12029 0.00000 + 305 6PY -0.12900 0.03869 0.07830 0.00000 0.03437 + 306 6PZ -0.01142 -0.14918 -0.02342 0.00000 -0.12971 + 307 7PX 0.00000 0.00000 0.00000 -1.76621 0.00000 + 308 7PY 1.72392 -0.32213 -1.49772 0.00000 -0.69232 + 309 7PZ -0.03993 2.44173 0.14822 0.00000 2.30375 + 310 8PX 0.00000 0.00000 0.00000 -3.30595 0.00000 + 311 8PY 1.08254 -4.32348 1.21403 0.00000 -3.44438 + 312 8PZ -1.66091 1.35340 1.40070 0.00000 4.56671 + 313 9PX 0.00000 0.00000 0.00000 -0.87220 0.00000 + 314 9PY 0.14680 -0.35800 0.88142 0.00000 -0.79676 + 315 9PZ 0.87261 -0.00557 -1.13444 0.00000 3.87066 + 316 10D 0 -0.00781 0.01408 0.00303 0.00000 -0.05888 + 317 10D+1 0.00000 0.00000 0.00000 0.04683 0.00000 + 318 10D-1 -0.03597 0.01496 -0.03712 0.00000 -0.01920 + 319 10D+2 -0.05009 -0.04975 0.08300 0.00000 -0.03036 + 320 10D-2 0.00000 0.00000 0.00000 0.05950 0.00000 + 321 11D 0 -0.30632 0.16692 0.36164 0.00000 1.86079 + 322 11D+1 0.00000 0.00000 0.00000 -1.44455 0.00000 + 323 11D-1 1.32992 0.86925 0.25433 0.00000 0.60355 + 324 11D+2 0.36829 1.01842 -0.95118 0.00000 0.51446 + 325 11D-2 0.00000 0.00000 0.00000 -1.23292 0.00000 + 326 12D 0 -0.09527 0.32008 -0.02626 0.00000 1.53575 + 327 12D+1 0.00000 0.00000 0.00000 -0.63731 0.00000 + 328 12D-1 0.50808 -0.12931 0.67192 0.00000 0.77922 + 329 12D+2 0.50401 0.33766 -1.15501 0.00000 1.08395 + 330 12D-2 0.00000 0.00000 0.00000 -0.56383 0.00000 + 331 13F 0 -0.02274 -0.01240 0.02183 0.00000 0.01661 + 332 13F+1 0.00000 0.00000 0.00000 -0.03516 0.00000 + 333 13F-1 0.02148 0.03187 -0.00333 0.00000 0.01527 + 334 13F+2 -0.04730 -0.03793 0.00161 0.00000 0.01789 + 335 13F-2 0.00000 0.00000 0.00000 -0.01837 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.03015 0.00000 + 337 13F-3 -0.02228 0.03031 0.00977 0.00000 -0.00319 + 338 14F 0 -0.21962 -0.42683 0.07144 0.00000 0.24920 + 339 14F+1 0.00000 0.00000 0.00000 -0.06146 0.00000 + 340 14F-1 0.68388 -0.22354 -0.09478 0.00000 0.31002 + 341 14F+2 -0.30872 0.03255 -0.16358 0.00000 -0.01834 + 342 14F-2 0.00000 0.00000 0.00000 -0.27336 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.16289 0.00000 + 344 14F-3 0.52361 -0.12559 -0.53281 0.00000 -0.00745 + 226 227 228 229 230 + (B3G)--V (B2U)--V (B1U)--V (AG)--V (B3G)--V + Eigenvalues -- 5.03308 5.08764 5.16870 5.20705 5.42173 + 1 1 C 1S 0.00000 0.00000 0.00077 0.01249 0.00000 + 2 2S 0.00000 0.00000 -0.14477 -0.13202 0.00000 + 3 3S 0.00000 0.00000 -4.33863 -3.60535 0.00000 + 4 4S 0.00000 0.00000 15.27982 8.33452 0.00000 + 5 5S 0.00000 0.00000 12.87585 9.10742 0.00000 + 6 6S 0.00000 0.00000 9.12602 0.28372 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY -0.00866 -0.07576 0.00000 0.00000 -0.08621 + 9 7PZ 0.00000 0.00000 -0.11402 0.17286 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 1.12391 0.06505 0.00000 0.00000 -2.14552 + 12 8PZ 0.00000 0.00000 -1.88614 2.82474 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY -2.74044 -2.53101 0.00000 0.00000 13.23033 + 15 9PZ 0.00000 0.00000 1.19810 -7.79150 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY -23.11987 2.58041 0.00000 0.00000 21.71835 + 18 10PZ 0.00000 0.00000 12.42398 1.54647 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 1.83553 -0.17323 0.00000 0.00000 0.22332 + 21 11PZ 0.00000 0.00000 -0.75078 -0.05962 0.00000 + 22 12D 0 0.00000 0.00000 -0.06059 -0.00441 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 -0.07156 -0.11034 0.00000 0.00000 0.05280 + 25 12D+2 0.00000 0.00000 0.03457 -0.03310 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 1.61701 -0.92677 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 3.53729 4.17394 0.00000 0.00000 -5.54817 + 30 13D+2 0.00000 0.00000 -0.36739 -1.74569 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.33741 -7.26222 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 10.28197 0.16136 0.00000 0.00000 -13.74510 + 35 14D+2 0.00000 0.00000 -0.82673 -4.36763 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -1.43981 -1.94817 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 -5.64078 1.33816 0.00000 0.00000 1.81102 + 40 15D+2 0.00000 0.00000 -2.89067 -0.99100 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.00349 0.01696 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 -0.05178 -0.06499 0.00000 0.00000 -0.22795 + 45 16F+2 0.00000 0.00000 0.08849 -0.11802 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 -0.05341 0.00913 0.00000 0.00000 0.02788 + 49 17F 0 0.00000 0.00000 -3.61404 -0.79119 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 2.23791 4.21012 0.00000 0.00000 9.75797 + 52 17F+2 0.00000 0.00000 -6.03941 1.69847 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 1.14766 0.68709 0.00000 0.00000 1.39738 + 56 18F 0 0.00000 0.00000 -3.12713 -1.02486 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 1.34579 1.52859 0.00000 0.00000 4.10001 + 59 18F+2 0.00000 0.00000 -3.90702 -0.76009 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 1.69176 0.08861 0.00000 0.00000 0.79818 + 63 19G 0 0.00000 0.00000 -0.05806 -0.18328 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.17263 0.15051 0.00000 0.00000 0.05120 + 66 19G+2 0.00000 0.00000 -0.15885 -0.19299 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 -0.05608 -0.09738 0.00000 0.00000 0.24175 + 70 19G+4 0.00000 0.00000 -0.05682 0.03474 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.77080 2.97096 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 5.14700 -1.00273 0.00000 0.00000 -3.07210 + 75 20G+2 0.00000 0.00000 2.27073 3.45775 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 1.36687 -0.09150 0.00000 0.00000 -2.61554 + 79 20G+4 0.00000 0.00000 1.06708 0.63816 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00077 0.01249 0.00000 + 82 2S 0.00000 0.00000 0.14477 -0.13202 0.00000 + 83 3S 0.00000 0.00000 4.33863 -3.60535 0.00000 + 84 4S 0.00000 0.00000 -15.27982 8.33452 0.00000 + 85 5S 0.00000 0.00000 -12.87585 9.10742 0.00000 + 86 6S 0.00000 0.00000 -9.12602 0.28372 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00866 -0.07576 0.00000 0.00000 0.08621 + 89 7PZ 0.00000 0.00000 -0.11402 -0.17286 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY -1.12391 0.06505 0.00000 0.00000 2.14552 + 92 8PZ 0.00000 0.00000 -1.88614 -2.82474 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 2.74044 -2.53101 0.00000 0.00000 -13.23033 + 95 9PZ 0.00000 0.00000 1.19810 7.79150 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 23.11987 2.58041 0.00000 0.00000 -21.71835 + 98 10PZ 0.00000 0.00000 12.42398 -1.54647 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY -1.83553 -0.17323 0.00000 0.00000 -0.22332 + 101 11PZ 0.00000 0.00000 -0.75078 0.05962 0.00000 + 102 12D 0 0.00000 0.00000 0.06059 -0.00441 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 -0.07156 0.11034 0.00000 0.00000 0.05280 + 105 12D+2 0.00000 0.00000 -0.03457 -0.03310 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -1.61701 -0.92677 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 3.53729 -4.17394 0.00000 0.00000 -5.54817 + 110 13D+2 0.00000 0.00000 0.36739 -1.74569 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.33741 -7.26222 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 10.28197 -0.16136 0.00000 0.00000 -13.74510 + 115 14D+2 0.00000 0.00000 0.82673 -4.36763 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 1.43981 -1.94817 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -5.64078 -1.33816 0.00000 0.00000 1.81102 + 120 15D+2 0.00000 0.00000 2.89067 -0.99100 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.00349 -0.01696 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.05178 -0.06499 0.00000 0.00000 0.22795 + 125 16F+2 0.00000 0.00000 0.08849 0.11802 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.05341 0.00913 0.00000 0.00000 -0.02788 + 129 17F 0 0.00000 0.00000 -3.61404 0.79119 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 -2.23791 4.21012 0.00000 0.00000 -9.75797 + 132 17F+2 0.00000 0.00000 -6.03941 -1.69847 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 -1.14766 0.68709 0.00000 0.00000 -1.39738 + 136 18F 0 0.00000 0.00000 -3.12713 1.02486 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -1.34579 1.52859 0.00000 0.00000 -4.10001 + 139 18F+2 0.00000 0.00000 -3.90702 0.76009 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 -1.69176 0.08861 0.00000 0.00000 -0.79818 + 143 19G 0 0.00000 0.00000 0.05806 -0.18328 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 -0.17263 -0.15051 0.00000 0.00000 0.05120 + 146 19G+2 0.00000 0.00000 0.15885 -0.19299 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 -0.05608 0.09738 0.00000 0.00000 0.24175 + 150 19G+4 0.00000 0.00000 0.05682 0.03474 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.77080 2.97096 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 5.14700 1.00273 0.00000 0.00000 -3.07210 + 155 20G+2 0.00000 0.00000 -2.27073 3.45775 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 1.36687 0.09150 0.00000 0.00000 -2.61554 + 159 20G+4 0.00000 0.00000 -1.06708 0.63816 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.04468 -0.02820 -0.02316 -0.00323 -0.00860 + 162 2S 2.84624 -1.34728 -4.27470 2.22751 -3.85718 + 163 3S -11.49562 -1.85923 -9.16243 -6.54562 11.23193 + 164 4S 28.11140 -3.30574 -10.93457 -2.87792 -19.59652 + 165 5S -0.77662 0.13633 -0.04853 -0.03469 -0.24205 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.17141 -0.15729 -0.08582 0.01485 0.03041 + 168 6PZ 0.08408 0.04435 -0.10196 -0.15100 0.10128 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 2.15804 1.98439 1.37348 -0.89721 0.26051 + 171 7PZ -1.78809 -0.62325 1.76896 2.33284 -1.77584 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 8.20810 1.98383 -1.06653 -1.28305 -3.52269 + 174 8PZ -1.94431 -2.16909 0.00884 5.74454 -5.29410 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -3.29137 0.96840 0.09938 -0.65066 2.66415 + 177 9PZ -2.24138 -0.76450 0.77306 1.69694 1.37354 + 178 10D 0 0.00225 -0.06679 -0.02628 0.05499 -0.02256 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.03600 -0.03643 -0.06517 0.00785 -0.01975 + 181 10D+2 -0.03251 -0.00278 0.06469 0.01825 0.00788 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.58379 1.71701 0.25990 -1.26834 1.60034 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.58377 0.16275 0.37711 -0.67606 1.61136 + 186 11D+2 2.08306 1.12312 -0.35449 -0.05613 -0.36006 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.01959 0.64679 0.12261 -0.55716 0.29725 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00391 0.22450 0.38340 -0.78184 0.66125 + 191 12D+2 0.92945 0.40606 -0.87605 -0.62286 -0.63049 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.03386 -0.05326 0.02529 0.03393 0.01244 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.01720 -0.02936 -0.01435 -0.00252 -0.13821 + 196 13F+2 -0.03652 0.00773 -0.02255 -0.06003 0.06983 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 -0.09101 -0.10213 -0.02960 -0.03124 -0.00215 + 200 14F 0 0.70471 -0.20014 0.00854 -0.14831 -0.26755 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.04257 -0.45474 -0.31498 -0.11891 -0.19439 + 203 14F+2 -0.01759 -0.22215 0.15940 0.18793 0.14941 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.01176 -0.13324 0.16264 -0.12348 0.05495 + 207 4 H 1S 0.04468 0.02820 -0.02316 -0.00323 0.00860 + 208 2S -2.84624 1.34728 -4.27470 2.22751 3.85718 + 209 3S 11.49562 1.85923 -9.16243 -6.54562 -11.23193 + 210 4S -28.11140 3.30574 -10.93457 -2.87792 19.59652 + 211 5S 0.77662 -0.13633 -0.04853 -0.03469 0.24205 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.17141 -0.15729 0.08582 -0.01485 0.03041 + 214 6PZ -0.08408 -0.04435 -0.10196 -0.15100 -0.10128 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 2.15804 1.98439 -1.37348 0.89721 0.26051 + 217 7PZ 1.78809 0.62325 1.76896 2.33284 1.77584 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 8.20810 1.98383 1.06653 1.28305 -3.52269 + 220 8PZ 1.94431 2.16909 0.00884 5.74454 5.29410 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -3.29137 0.96840 -0.09938 0.65066 2.66415 + 223 9PZ 2.24138 0.76450 0.77306 1.69694 -1.37354 + 224 10D 0 -0.00225 0.06679 -0.02628 0.05499 0.02256 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.03600 -0.03643 0.06517 -0.00785 -0.01975 + 227 10D+2 0.03251 0.00278 0.06469 0.01825 -0.00788 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.58379 -1.71701 0.25990 -1.26834 -1.60034 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.58377 0.16275 -0.37711 0.67606 1.61136 + 232 11D+2 -2.08306 -1.12312 -0.35449 -0.05613 0.36006 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.01959 -0.64679 0.12261 -0.55716 -0.29725 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00391 0.22450 -0.38340 0.78184 0.66125 + 237 12D+2 -0.92945 -0.40606 -0.87605 -0.62286 0.63049 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.03386 0.05326 0.02529 0.03393 -0.01244 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.01720 -0.02936 0.01435 0.00252 -0.13821 + 242 13F+2 0.03652 -0.00773 -0.02255 -0.06003 -0.06983 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.09101 -0.10213 0.02960 0.03124 -0.00215 + 246 14F 0 -0.70471 0.20014 0.00854 -0.14831 0.26755 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.04257 -0.45474 0.31498 0.11891 -0.19439 + 249 14F+2 0.01759 0.22215 0.15940 0.18793 -0.14941 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.01176 -0.13324 -0.16264 0.12348 0.05495 + 253 5 H 1S 0.04468 -0.02820 0.02316 -0.00323 0.00860 + 254 2S -2.84624 -1.34728 4.27470 2.22751 3.85718 + 255 3S 11.49562 -1.85923 9.16243 -6.54562 -11.23193 + 256 4S -28.11140 -3.30574 10.93457 -2.87792 19.59652 + 257 5S 0.77662 0.13633 0.04853 -0.03469 0.24205 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.17141 -0.15729 0.08582 0.01485 -0.03041 + 260 6PZ 0.08408 -0.04435 -0.10196 0.15100 0.10128 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -2.15804 1.98439 -1.37348 -0.89721 -0.26051 + 263 7PZ -1.78809 0.62325 1.76896 -2.33284 -1.77584 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -8.20810 1.98383 1.06653 -1.28305 3.52269 + 266 8PZ -1.94431 2.16909 0.00884 -5.74454 -5.29410 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 3.29137 0.96840 -0.09938 -0.65066 -2.66415 + 269 9PZ -2.24138 0.76450 0.77306 -1.69694 1.37354 + 270 10D 0 -0.00225 -0.06679 0.02628 0.05499 0.02256 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 -0.03600 0.03643 -0.06517 -0.00785 -0.01975 + 273 10D+2 0.03251 -0.00278 -0.06469 0.01825 -0.00788 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 -0.58379 1.71701 -0.25990 -1.26834 -1.60034 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.58377 -0.16275 0.37711 0.67606 1.61136 + 278 11D+2 -2.08306 1.12312 0.35449 -0.05613 0.36006 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.01959 0.64679 -0.12261 -0.55716 -0.29725 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00391 -0.22450 0.38340 0.78184 0.66125 + 283 12D+2 -0.92945 0.40606 0.87605 -0.62286 0.63049 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.03386 0.05326 0.02529 -0.03393 0.01244 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.01720 -0.02936 0.01435 -0.00252 0.13821 + 288 13F+2 -0.03652 -0.00773 -0.02255 0.06003 0.06983 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.09101 -0.10213 0.02960 -0.03124 0.00215 + 292 14F 0 0.70471 0.20014 0.00854 0.14831 -0.26755 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.04257 -0.45474 0.31498 -0.11891 0.19439 + 295 14F+2 -0.01759 0.22215 0.15940 -0.18793 0.14941 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.01176 -0.13324 -0.16264 -0.12348 -0.05495 + 299 6 H 1S -0.04468 0.02820 0.02316 -0.00323 -0.00860 + 300 2S 2.84624 1.34728 4.27470 2.22751 -3.85718 + 301 3S -11.49562 1.85923 9.16243 -6.54562 11.23193 + 302 4S 28.11140 3.30574 10.93457 -2.87792 -19.59652 + 303 5S -0.77662 -0.13633 0.04853 -0.03469 -0.24205 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.17141 -0.15729 -0.08582 -0.01485 -0.03041 + 306 6PZ -0.08408 0.04435 -0.10196 0.15100 -0.10128 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -2.15804 1.98439 1.37348 0.89721 -0.26051 + 309 7PZ 1.78809 -0.62325 1.76896 -2.33284 1.77584 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -8.20810 1.98383 -1.06653 1.28305 3.52269 + 312 8PZ 1.94431 -2.16909 0.00884 -5.74454 5.29410 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 3.29137 0.96840 0.09938 0.65066 -2.66415 + 315 9PZ 2.24138 -0.76450 0.77306 -1.69694 -1.37354 + 316 10D 0 0.00225 0.06679 0.02628 0.05499 -0.02256 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.03600 0.03643 0.06517 0.00785 -0.01975 + 319 10D+2 -0.03251 0.00278 -0.06469 0.01825 0.00788 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.58379 -1.71701 -0.25990 -1.26834 1.60034 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.58377 -0.16275 -0.37711 -0.67606 1.61136 + 324 11D+2 2.08306 -1.12312 0.35449 -0.05613 -0.36006 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.01959 -0.64679 -0.12261 -0.55716 0.29725 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00391 -0.22450 -0.38340 -0.78184 0.66125 + 329 12D+2 0.92945 -0.40606 0.87605 -0.62286 -0.63049 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.03386 -0.05326 0.02529 -0.03393 -0.01244 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.01720 -0.02936 -0.01435 0.00252 0.13821 + 334 13F+2 0.03652 0.00773 -0.02255 0.06003 -0.06983 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.09101 -0.10213 -0.02960 0.03124 0.00215 + 338 14F 0 -0.70471 -0.20014 0.00854 0.14831 0.26755 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.04257 -0.45474 -0.31498 0.11891 0.19439 + 341 14F+2 0.01759 -0.22215 0.15940 -0.18793 -0.14941 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.01176 -0.13324 0.16264 0.12348 -0.05495 + 231 232 233 234 235 + (B3U)--V (B1G)--V (AG)--V (B2U)--V (B3U)--V + Eigenvalues -- 5.82474 5.85557 5.89586 5.96707 5.98429 + 1 1 C 1S 0.00000 0.00000 0.00109 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.09718 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.00434 0.00000 0.00000 + 4 4S 0.00000 0.00000 -3.07693 0.00000 0.00000 + 5 5S 0.00000 0.00000 12.21738 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.89418 0.00000 0.00000 + 7 7PX 0.25944 0.00000 0.00000 0.00000 0.35353 + 8 7PY 0.00000 0.00000 0.00000 0.15123 0.00000 + 9 7PZ 0.00000 0.00000 -0.06056 0.00000 0.00000 + 10 8PX -0.54308 0.00000 0.00000 0.00000 -0.59611 + 11 8PY 0.00000 0.00000 0.00000 -0.92273 0.00000 + 12 8PZ 0.00000 0.00000 0.08283 0.00000 0.00000 + 13 9PX 2.20417 0.00000 0.00000 0.00000 4.04387 + 14 9PY 0.00000 0.00000 0.00000 0.46055 0.00000 + 15 9PZ 0.00000 0.00000 1.11789 0.00000 0.00000 + 16 10PX 0.07104 0.00000 0.00000 0.00000 1.10808 + 17 10PY 0.00000 0.00000 0.00000 -4.76206 0.00000 + 18 10PZ 0.00000 0.00000 1.55028 0.00000 0.00000 + 19 11PX -0.00621 0.00000 0.00000 0.00000 0.08345 + 20 11PY 0.00000 0.00000 0.00000 0.04256 0.00000 + 21 11PZ 0.00000 0.00000 0.11428 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.15502 0.00000 0.00000 + 23 12D+1 0.05163 0.00000 0.00000 0.00000 -0.40240 + 24 12D-1 0.00000 0.00000 0.00000 0.17393 0.00000 + 25 12D+2 0.00000 0.00000 -0.12781 0.00000 0.00000 + 26 12D-2 0.00000 0.02560 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.22142 0.00000 0.00000 + 28 13D+1 0.68460 0.00000 0.00000 0.00000 0.70694 + 29 13D-1 0.00000 0.00000 0.00000 0.69128 0.00000 + 30 13D+2 0.00000 0.00000 -0.09372 0.00000 0.00000 + 31 13D-2 0.00000 0.44907 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.64423 0.00000 0.00000 + 33 14D+1 0.06783 0.00000 0.00000 0.00000 1.67552 + 34 14D-1 0.00000 0.00000 0.00000 -3.49032 0.00000 + 35 14D+2 0.00000 0.00000 -2.01395 0.00000 0.00000 + 36 14D-2 0.00000 0.01418 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.73369 0.00000 0.00000 + 38 15D+1 -0.16674 0.00000 0.00000 0.00000 0.19905 + 39 15D-1 0.00000 0.00000 0.00000 0.36368 0.00000 + 40 15D+2 0.00000 0.00000 -0.66420 0.00000 0.00000 + 41 15D-2 0.00000 -0.22396 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.02308 0.00000 0.00000 + 43 16F+1 0.01147 0.00000 0.00000 0.00000 0.36778 + 44 16F-1 0.00000 0.00000 0.00000 -0.05106 0.00000 + 45 16F+2 0.00000 0.00000 0.23890 0.00000 0.00000 + 46 16F-2 0.00000 -0.31648 0.00000 0.00000 0.00000 + 47 16F+3 0.22060 0.00000 0.00000 0.00000 0.04522 + 48 16F-3 0.00000 0.00000 0.00000 0.09301 0.00000 + 49 17F 0 0.00000 0.00000 -0.62656 0.00000 0.00000 + 50 17F+1 0.15148 0.00000 0.00000 0.00000 -0.23109 + 51 17F-1 0.00000 0.00000 0.00000 -0.21104 0.00000 + 52 17F+2 0.00000 0.00000 -0.76507 0.00000 0.00000 + 53 17F-2 0.00000 0.54763 0.00000 0.00000 0.00000 + 54 17F+3 -1.19532 0.00000 0.00000 0.00000 -1.04188 + 55 17F-3 0.00000 0.00000 0.00000 -0.49232 0.00000 + 56 18F 0 0.00000 0.00000 -1.43403 0.00000 0.00000 + 57 18F+1 0.00603 0.00000 0.00000 0.00000 -0.21990 + 58 18F-1 0.00000 0.00000 0.00000 -2.51938 0.00000 + 59 18F+2 0.00000 0.00000 -1.06398 0.00000 0.00000 + 60 18F-2 0.00000 0.14762 0.00000 0.00000 0.00000 + 61 18F+3 0.04199 0.00000 0.00000 0.00000 -0.37521 + 62 18F-3 0.00000 0.00000 0.00000 -0.05013 0.00000 + 63 19G 0 0.00000 0.00000 0.27313 0.00000 0.00000 + 64 19G+1 0.09614 0.00000 0.00000 0.00000 -0.51751 + 65 19G-1 0.00000 0.00000 0.00000 0.23483 0.00000 + 66 19G+2 0.00000 0.00000 -0.52770 0.00000 0.00000 + 67 19G-2 0.00000 0.63438 0.00000 0.00000 0.00000 + 68 19G+3 -0.88398 0.00000 0.00000 0.00000 -0.04182 + 69 19G-3 0.00000 0.00000 0.00000 -0.77658 0.00000 + 70 19G+4 0.00000 0.00000 0.51570 0.00000 0.00000 + 71 19G-4 0.00000 -0.49321 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.38375 0.00000 0.00000 + 73 20G+1 -0.46737 0.00000 0.00000 0.00000 0.35405 + 74 20G-1 0.00000 0.00000 0.00000 -1.44411 0.00000 + 75 20G+2 0.00000 0.00000 0.17969 0.00000 0.00000 + 76 20G-2 0.00000 -0.50484 0.00000 0.00000 0.00000 + 77 20G+3 0.06932 0.00000 0.00000 0.00000 -0.49997 + 78 20G-3 0.00000 0.00000 0.00000 0.36395 0.00000 + 79 20G+4 0.00000 0.00000 -0.21959 0.00000 0.00000 + 80 20G-4 0.00000 0.25571 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00109 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.09718 0.00000 0.00000 + 83 3S 0.00000 0.00000 -1.00434 0.00000 0.00000 + 84 4S 0.00000 0.00000 -3.07693 0.00000 0.00000 + 85 5S 0.00000 0.00000 12.21738 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.89418 0.00000 0.00000 + 87 7PX 0.25944 0.00000 0.00000 0.00000 0.35353 + 88 7PY 0.00000 0.00000 0.00000 0.15123 0.00000 + 89 7PZ 0.00000 0.00000 0.06056 0.00000 0.00000 + 90 8PX -0.54308 0.00000 0.00000 0.00000 -0.59611 + 91 8PY 0.00000 0.00000 0.00000 -0.92273 0.00000 + 92 8PZ 0.00000 0.00000 -0.08283 0.00000 0.00000 + 93 9PX 2.20417 0.00000 0.00000 0.00000 4.04387 + 94 9PY 0.00000 0.00000 0.00000 0.46055 0.00000 + 95 9PZ 0.00000 0.00000 -1.11789 0.00000 0.00000 + 96 10PX 0.07104 0.00000 0.00000 0.00000 1.10808 + 97 10PY 0.00000 0.00000 0.00000 -4.76206 0.00000 + 98 10PZ 0.00000 0.00000 -1.55028 0.00000 0.00000 + 99 11PX -0.00621 0.00000 0.00000 0.00000 0.08345 + 100 11PY 0.00000 0.00000 0.00000 0.04256 0.00000 + 101 11PZ 0.00000 0.00000 -0.11428 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.15502 0.00000 0.00000 + 103 12D+1 -0.05163 0.00000 0.00000 0.00000 0.40240 + 104 12D-1 0.00000 0.00000 0.00000 -0.17393 0.00000 + 105 12D+2 0.00000 0.00000 -0.12781 0.00000 0.00000 + 106 12D-2 0.00000 0.02560 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.22142 0.00000 0.00000 + 108 13D+1 -0.68460 0.00000 0.00000 0.00000 -0.70694 + 109 13D-1 0.00000 0.00000 0.00000 -0.69128 0.00000 + 110 13D+2 0.00000 0.00000 -0.09372 0.00000 0.00000 + 111 13D-2 0.00000 0.44907 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.64423 0.00000 0.00000 + 113 14D+1 -0.06783 0.00000 0.00000 0.00000 -1.67552 + 114 14D-1 0.00000 0.00000 0.00000 3.49032 0.00000 + 115 14D+2 0.00000 0.00000 -2.01395 0.00000 0.00000 + 116 14D-2 0.00000 0.01418 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.73369 0.00000 0.00000 + 118 15D+1 0.16674 0.00000 0.00000 0.00000 -0.19905 + 119 15D-1 0.00000 0.00000 0.00000 -0.36368 0.00000 + 120 15D+2 0.00000 0.00000 -0.66420 0.00000 0.00000 + 121 15D-2 0.00000 -0.22396 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.02308 0.00000 0.00000 + 123 16F+1 0.01147 0.00000 0.00000 0.00000 0.36778 + 124 16F-1 0.00000 0.00000 0.00000 -0.05106 0.00000 + 125 16F+2 0.00000 0.00000 -0.23890 0.00000 0.00000 + 126 16F-2 0.00000 0.31648 0.00000 0.00000 0.00000 + 127 16F+3 0.22060 0.00000 0.00000 0.00000 0.04522 + 128 16F-3 0.00000 0.00000 0.00000 0.09301 0.00000 + 129 17F 0 0.00000 0.00000 0.62656 0.00000 0.00000 + 130 17F+1 0.15148 0.00000 0.00000 0.00000 -0.23109 + 131 17F-1 0.00000 0.00000 0.00000 -0.21104 0.00000 + 132 17F+2 0.00000 0.00000 0.76507 0.00000 0.00000 + 133 17F-2 0.00000 -0.54763 0.00000 0.00000 0.00000 + 134 17F+3 -1.19532 0.00000 0.00000 0.00000 -1.04188 + 135 17F-3 0.00000 0.00000 0.00000 -0.49232 0.00000 + 136 18F 0 0.00000 0.00000 1.43403 0.00000 0.00000 + 137 18F+1 0.00603 0.00000 0.00000 0.00000 -0.21990 + 138 18F-1 0.00000 0.00000 0.00000 -2.51938 0.00000 + 139 18F+2 0.00000 0.00000 1.06398 0.00000 0.00000 + 140 18F-2 0.00000 -0.14762 0.00000 0.00000 0.00000 + 141 18F+3 0.04199 0.00000 0.00000 0.00000 -0.37521 + 142 18F-3 0.00000 0.00000 0.00000 -0.05013 0.00000 + 143 19G 0 0.00000 0.00000 0.27313 0.00000 0.00000 + 144 19G+1 -0.09614 0.00000 0.00000 0.00000 0.51751 + 145 19G-1 0.00000 0.00000 0.00000 -0.23483 0.00000 + 146 19G+2 0.00000 0.00000 -0.52770 0.00000 0.00000 + 147 19G-2 0.00000 0.63438 0.00000 0.00000 0.00000 + 148 19G+3 0.88398 0.00000 0.00000 0.00000 0.04182 + 149 19G-3 0.00000 0.00000 0.00000 0.77658 0.00000 + 150 19G+4 0.00000 0.00000 0.51570 0.00000 0.00000 + 151 19G-4 0.00000 -0.49321 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.38375 0.00000 0.00000 + 153 20G+1 0.46737 0.00000 0.00000 0.00000 -0.35405 + 154 20G-1 0.00000 0.00000 0.00000 1.44411 0.00000 + 155 20G+2 0.00000 0.00000 0.17969 0.00000 0.00000 + 156 20G-2 0.00000 -0.50484 0.00000 0.00000 0.00000 + 157 20G+3 -0.06932 0.00000 0.00000 0.00000 0.49997 + 158 20G-3 0.00000 0.00000 0.00000 -0.36395 0.00000 + 159 20G+4 0.00000 0.00000 -0.21959 0.00000 0.00000 + 160 20G-4 0.00000 0.25571 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.06413 0.10621 0.00000 + 162 2S 0.00000 0.00000 -1.05583 -0.95601 0.00000 + 163 3S 0.00000 0.00000 -3.34970 4.07928 0.00000 + 164 4S 0.00000 0.00000 -3.33588 5.26305 0.00000 + 165 5S 0.00000 0.00000 -0.08325 0.00804 0.00000 + 166 6PX 0.07816 0.06496 0.00000 0.00000 0.02013 + 167 6PY 0.00000 0.00000 0.01616 0.00096 0.00000 + 168 6PZ 0.00000 0.00000 0.01677 0.01665 0.00000 + 169 7PX -0.76121 -0.33455 0.00000 0.00000 -0.50410 + 170 7PY 0.00000 0.00000 0.30137 0.07976 0.00000 + 171 7PZ 0.00000 0.00000 0.13396 0.40778 0.00000 + 172 8PX -0.84294 0.01794 0.00000 0.00000 -2.00037 + 173 8PY 0.00000 0.00000 -0.40785 -2.03488 0.00000 + 174 8PZ 0.00000 0.00000 -0.24828 2.01563 0.00000 + 175 9PX -0.03098 0.27769 0.00000 0.00000 -0.51912 + 176 9PY 0.00000 0.00000 -0.06242 -1.11271 0.00000 + 177 9PZ 0.00000 0.00000 0.68636 -0.80678 0.00000 + 178 10D 0 0.00000 0.00000 0.03356 0.00398 0.00000 + 179 10D+1 0.04747 0.01196 0.00000 0.00000 0.00266 + 180 10D-1 0.00000 0.00000 -0.05205 -0.03897 0.00000 + 181 10D+2 0.00000 0.00000 -0.00121 -0.00195 0.00000 + 182 10D-2 0.00775 0.01907 0.00000 0.00000 0.02966 + 183 11D 0 0.00000 0.00000 0.10103 -0.12038 0.00000 + 184 11D+1 0.48863 0.08382 0.00000 0.00000 0.34795 + 185 11D-1 0.00000 0.00000 0.09718 -0.23692 0.00000 + 186 11D+2 0.00000 0.00000 -0.18821 -0.27130 0.00000 + 187 11D-2 0.48588 0.18575 0.00000 0.00000 0.54576 + 188 12D 0 0.00000 0.00000 0.22620 0.07363 0.00000 + 189 12D+1 0.26367 -0.18953 0.00000 0.00000 0.28009 + 190 12D-1 0.00000 0.00000 -0.04978 -0.15421 0.00000 + 191 12D+2 0.00000 0.00000 -0.49539 -0.09658 0.00000 + 192 12D-2 0.15263 -0.06124 0.00000 0.00000 0.46830 + 193 13F 0 0.00000 0.00000 -0.01352 0.03184 0.00000 + 194 13F+1 -0.09948 0.03099 0.00000 0.00000 -0.12526 + 195 13F-1 0.00000 0.00000 0.00171 -0.03663 0.00000 + 196 13F+2 0.00000 0.00000 0.03308 0.05269 0.00000 + 197 13F-2 -0.17378 -0.15927 0.00000 0.00000 -0.07063 + 198 13F+3 0.16726 0.11869 0.00000 0.00000 0.09321 + 199 13F-3 0.00000 0.00000 0.04181 0.09175 0.00000 + 200 14F 0 0.00000 0.00000 -0.06519 -0.07698 0.00000 + 201 14F+1 -0.03949 0.19179 0.00000 0.00000 0.05646 + 202 14F-1 0.00000 0.00000 0.01801 -0.19405 0.00000 + 203 14F+2 0.00000 0.00000 -0.03407 0.01742 0.00000 + 204 14F-2 -0.09704 0.07904 0.00000 0.00000 0.00098 + 205 14F+3 -0.10435 -0.06819 0.00000 0.00000 0.01309 + 206 14F-3 0.00000 0.00000 0.05693 -0.10338 0.00000 + 207 4 H 1S 0.00000 0.00000 0.06413 -0.10621 0.00000 + 208 2S 0.00000 0.00000 -1.05583 0.95601 0.00000 + 209 3S 0.00000 0.00000 -3.34970 -4.07928 0.00000 + 210 4S 0.00000 0.00000 -3.33588 -5.26305 0.00000 + 211 5S 0.00000 0.00000 -0.08325 -0.00804 0.00000 + 212 6PX 0.07816 -0.06496 0.00000 0.00000 0.02013 + 213 6PY 0.00000 0.00000 -0.01616 0.00096 0.00000 + 214 6PZ 0.00000 0.00000 0.01677 -0.01665 0.00000 + 215 7PX -0.76121 0.33455 0.00000 0.00000 -0.50410 + 216 7PY 0.00000 0.00000 -0.30137 0.07976 0.00000 + 217 7PZ 0.00000 0.00000 0.13396 -0.40778 0.00000 + 218 8PX -0.84294 -0.01794 0.00000 0.00000 -2.00037 + 219 8PY 0.00000 0.00000 0.40785 -2.03488 0.00000 + 220 8PZ 0.00000 0.00000 -0.24828 -2.01563 0.00000 + 221 9PX -0.03098 -0.27769 0.00000 0.00000 -0.51912 + 222 9PY 0.00000 0.00000 0.06242 -1.11271 0.00000 + 223 9PZ 0.00000 0.00000 0.68636 0.80678 0.00000 + 224 10D 0 0.00000 0.00000 0.03356 -0.00398 0.00000 + 225 10D+1 0.04747 -0.01196 0.00000 0.00000 0.00266 + 226 10D-1 0.00000 0.00000 0.05205 -0.03897 0.00000 + 227 10D+2 0.00000 0.00000 -0.00121 0.00195 0.00000 + 228 10D-2 -0.00775 0.01907 0.00000 0.00000 -0.02966 + 229 11D 0 0.00000 0.00000 0.10103 0.12038 0.00000 + 230 11D+1 0.48863 -0.08382 0.00000 0.00000 0.34795 + 231 11D-1 0.00000 0.00000 -0.09718 -0.23692 0.00000 + 232 11D+2 0.00000 0.00000 -0.18821 0.27130 0.00000 + 233 11D-2 -0.48588 0.18575 0.00000 0.00000 -0.54576 + 234 12D 0 0.00000 0.00000 0.22620 -0.07363 0.00000 + 235 12D+1 0.26367 0.18953 0.00000 0.00000 0.28009 + 236 12D-1 0.00000 0.00000 0.04978 -0.15421 0.00000 + 237 12D+2 0.00000 0.00000 -0.49539 0.09658 0.00000 + 238 12D-2 -0.15263 -0.06124 0.00000 0.00000 -0.46830 + 239 13F 0 0.00000 0.00000 -0.01352 -0.03184 0.00000 + 240 13F+1 -0.09948 -0.03099 0.00000 0.00000 -0.12526 + 241 13F-1 0.00000 0.00000 -0.00171 -0.03663 0.00000 + 242 13F+2 0.00000 0.00000 0.03308 -0.05269 0.00000 + 243 13F-2 0.17378 -0.15927 0.00000 0.00000 0.07063 + 244 13F+3 0.16726 -0.11869 0.00000 0.00000 0.09321 + 245 13F-3 0.00000 0.00000 -0.04181 0.09175 0.00000 + 246 14F 0 0.00000 0.00000 -0.06519 0.07698 0.00000 + 247 14F+1 -0.03949 -0.19179 0.00000 0.00000 0.05646 + 248 14F-1 0.00000 0.00000 -0.01801 -0.19405 0.00000 + 249 14F+2 0.00000 0.00000 -0.03407 -0.01742 0.00000 + 250 14F-2 0.09704 0.07904 0.00000 0.00000 -0.00098 + 251 14F+3 -0.10435 0.06819 0.00000 0.00000 0.01309 + 252 14F-3 0.00000 0.00000 -0.05693 -0.10338 0.00000 + 253 5 H 1S 0.00000 0.00000 0.06413 0.10621 0.00000 + 254 2S 0.00000 0.00000 -1.05583 -0.95601 0.00000 + 255 3S 0.00000 0.00000 -3.34970 4.07928 0.00000 + 256 4S 0.00000 0.00000 -3.33588 5.26305 0.00000 + 257 5S 0.00000 0.00000 -0.08325 0.00804 0.00000 + 258 6PX 0.07816 0.06496 0.00000 0.00000 0.02013 + 259 6PY 0.00000 0.00000 0.01616 0.00096 0.00000 + 260 6PZ 0.00000 0.00000 -0.01677 -0.01665 0.00000 + 261 7PX -0.76121 -0.33455 0.00000 0.00000 -0.50410 + 262 7PY 0.00000 0.00000 0.30137 0.07976 0.00000 + 263 7PZ 0.00000 0.00000 -0.13396 -0.40778 0.00000 + 264 8PX -0.84294 0.01794 0.00000 0.00000 -2.00037 + 265 8PY 0.00000 0.00000 -0.40785 -2.03488 0.00000 + 266 8PZ 0.00000 0.00000 0.24828 -2.01563 0.00000 + 267 9PX -0.03098 0.27769 0.00000 0.00000 -0.51912 + 268 9PY 0.00000 0.00000 -0.06242 -1.11271 0.00000 + 269 9PZ 0.00000 0.00000 -0.68636 0.80678 0.00000 + 270 10D 0 0.00000 0.00000 0.03356 0.00398 0.00000 + 271 10D+1 -0.04747 -0.01196 0.00000 0.00000 -0.00266 + 272 10D-1 0.00000 0.00000 0.05205 0.03897 0.00000 + 273 10D+2 0.00000 0.00000 -0.00121 -0.00195 0.00000 + 274 10D-2 0.00775 0.01907 0.00000 0.00000 0.02966 + 275 11D 0 0.00000 0.00000 0.10103 -0.12038 0.00000 + 276 11D+1 -0.48863 -0.08382 0.00000 0.00000 -0.34795 + 277 11D-1 0.00000 0.00000 -0.09718 0.23692 0.00000 + 278 11D+2 0.00000 0.00000 -0.18821 -0.27130 0.00000 + 279 11D-2 0.48588 0.18575 0.00000 0.00000 0.54576 + 280 12D 0 0.00000 0.00000 0.22620 0.07363 0.00000 + 281 12D+1 -0.26367 0.18953 0.00000 0.00000 -0.28009 + 282 12D-1 0.00000 0.00000 0.04978 0.15421 0.00000 + 283 12D+2 0.00000 0.00000 -0.49539 -0.09658 0.00000 + 284 12D-2 0.15263 -0.06124 0.00000 0.00000 0.46830 + 285 13F 0 0.00000 0.00000 0.01352 -0.03184 0.00000 + 286 13F+1 -0.09948 0.03099 0.00000 0.00000 -0.12526 + 287 13F-1 0.00000 0.00000 0.00171 -0.03663 0.00000 + 288 13F+2 0.00000 0.00000 -0.03308 -0.05269 0.00000 + 289 13F-2 0.17378 0.15927 0.00000 0.00000 0.07063 + 290 13F+3 0.16726 0.11869 0.00000 0.00000 0.09321 + 291 13F-3 0.00000 0.00000 0.04181 0.09175 0.00000 + 292 14F 0 0.00000 0.00000 0.06519 0.07698 0.00000 + 293 14F+1 -0.03949 0.19179 0.00000 0.00000 0.05646 + 294 14F-1 0.00000 0.00000 0.01801 -0.19405 0.00000 + 295 14F+2 0.00000 0.00000 0.03407 -0.01742 0.00000 + 296 14F-2 0.09704 -0.07904 0.00000 0.00000 -0.00098 + 297 14F+3 -0.10435 -0.06819 0.00000 0.00000 0.01309 + 298 14F-3 0.00000 0.00000 0.05693 -0.10338 0.00000 + 299 6 H 1S 0.00000 0.00000 0.06413 -0.10621 0.00000 + 300 2S 0.00000 0.00000 -1.05583 0.95601 0.00000 + 301 3S 0.00000 0.00000 -3.34970 -4.07928 0.00000 + 302 4S 0.00000 0.00000 -3.33588 -5.26305 0.00000 + 303 5S 0.00000 0.00000 -0.08325 -0.00804 0.00000 + 304 6PX 0.07816 -0.06496 0.00000 0.00000 0.02013 + 305 6PY 0.00000 0.00000 -0.01616 0.00096 0.00000 + 306 6PZ 0.00000 0.00000 -0.01677 0.01665 0.00000 + 307 7PX -0.76121 0.33455 0.00000 0.00000 -0.50410 + 308 7PY 0.00000 0.00000 -0.30137 0.07976 0.00000 + 309 7PZ 0.00000 0.00000 -0.13396 0.40778 0.00000 + 310 8PX -0.84294 -0.01794 0.00000 0.00000 -2.00037 + 311 8PY 0.00000 0.00000 0.40785 -2.03488 0.00000 + 312 8PZ 0.00000 0.00000 0.24828 2.01563 0.00000 + 313 9PX -0.03098 -0.27769 0.00000 0.00000 -0.51912 + 314 9PY 0.00000 0.00000 0.06242 -1.11271 0.00000 + 315 9PZ 0.00000 0.00000 -0.68636 -0.80678 0.00000 + 316 10D 0 0.00000 0.00000 0.03356 -0.00398 0.00000 + 317 10D+1 -0.04747 0.01196 0.00000 0.00000 -0.00266 + 318 10D-1 0.00000 0.00000 -0.05205 0.03897 0.00000 + 319 10D+2 0.00000 0.00000 -0.00121 0.00195 0.00000 + 320 10D-2 -0.00775 0.01907 0.00000 0.00000 -0.02966 + 321 11D 0 0.00000 0.00000 0.10103 0.12038 0.00000 + 322 11D+1 -0.48863 0.08382 0.00000 0.00000 -0.34795 + 323 11D-1 0.00000 0.00000 0.09718 0.23692 0.00000 + 324 11D+2 0.00000 0.00000 -0.18821 0.27130 0.00000 + 325 11D-2 -0.48588 0.18575 0.00000 0.00000 -0.54576 + 326 12D 0 0.00000 0.00000 0.22620 -0.07363 0.00000 + 327 12D+1 -0.26367 -0.18953 0.00000 0.00000 -0.28009 + 328 12D-1 0.00000 0.00000 -0.04978 0.15421 0.00000 + 329 12D+2 0.00000 0.00000 -0.49539 0.09658 0.00000 + 330 12D-2 -0.15263 -0.06124 0.00000 0.00000 -0.46830 + 331 13F 0 0.00000 0.00000 0.01352 0.03184 0.00000 + 332 13F+1 -0.09948 -0.03099 0.00000 0.00000 -0.12526 + 333 13F-1 0.00000 0.00000 -0.00171 -0.03663 0.00000 + 334 13F+2 0.00000 0.00000 -0.03308 0.05269 0.00000 + 335 13F-2 -0.17378 0.15927 0.00000 0.00000 -0.07063 + 336 13F+3 0.16726 -0.11869 0.00000 0.00000 0.09321 + 337 13F-3 0.00000 0.00000 -0.04181 0.09175 0.00000 + 338 14F 0 0.00000 0.00000 0.06519 -0.07698 0.00000 + 339 14F+1 -0.03949 -0.19179 0.00000 0.00000 0.05646 + 340 14F-1 0.00000 0.00000 -0.01801 -0.19405 0.00000 + 341 14F+2 0.00000 0.00000 0.03407 0.01742 0.00000 + 342 14F-2 -0.09704 -0.07904 0.00000 0.00000 0.00098 + 343 14F+3 -0.10435 0.06819 0.00000 0.00000 0.01309 + 344 14F-3 0.00000 0.00000 -0.05693 -0.10338 0.00000 + 236 237 238 239 240 + (B1G)--V (AG)--V (B2G)--V (AU)--V (AG)--V + Eigenvalues -- 5.99044 6.02121 6.02638 6.24944 6.26054 + 1 1 C 1S 0.00000 -0.00538 0.00000 0.00000 -0.00268 + 2 2S 0.00000 0.02592 0.00000 0.00000 0.11573 + 3 3S 0.00000 0.26456 0.00000 0.00000 1.18591 + 4 4S 0.00000 2.79698 0.00000 0.00000 3.58982 + 5 5S 0.00000 1.13140 0.00000 0.00000 3.59702 + 6 6S 0.00000 -0.32026 0.00000 0.00000 -0.04865 + 7 7PX 0.00000 0.00000 -0.14712 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 -0.20061 0.00000 0.00000 0.23560 + 10 8PX 0.00000 0.00000 0.30553 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 1.04441 0.00000 0.00000 -1.71496 + 13 9PX 0.00000 0.00000 -2.41188 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 -2.01670 0.00000 0.00000 3.84463 + 16 10PX 0.00000 0.00000 -1.54646 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 -1.80672 0.00000 0.00000 2.71338 + 19 11PX 0.00000 0.00000 -0.04786 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 -0.35293 0.00000 0.00000 0.22264 + 22 12D 0 0.00000 0.23447 0.00000 0.00000 -0.00785 + 23 12D+1 0.00000 0.00000 -0.06960 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.04120 0.00000 0.00000 -0.02733 + 26 12D-2 0.07326 0.00000 0.00000 -0.23435 0.00000 + 27 13D 0 0.00000 -0.44519 0.00000 0.00000 0.55893 + 28 13D+1 0.00000 0.00000 0.89378 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 -0.37505 0.00000 0.00000 0.27772 + 31 13D-2 0.20431 0.00000 0.00000 0.65209 0.00000 + 32 14D 0 0.00000 -2.36238 0.00000 0.00000 -2.24315 + 33 14D+1 0.00000 0.00000 3.04284 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 -1.42778 0.00000 0.00000 -0.85290 + 36 14D-2 -0.24712 0.00000 0.00000 1.59057 0.00000 + 37 15D 0 0.00000 -0.04003 0.00000 0.00000 -0.98573 + 38 15D+1 0.00000 0.00000 0.42254 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 -0.07508 0.00000 0.00000 -0.29733 + 41 15D-2 -0.23590 0.00000 0.00000 0.66351 0.00000 + 42 16F 0 0.00000 -0.23787 0.00000 0.00000 -0.68516 + 43 16F+1 0.00000 0.00000 0.27112 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.06556 0.00000 0.00000 0.28609 + 46 16F-2 -0.02278 0.00000 0.00000 -0.37594 0.00000 + 47 16F+3 0.00000 0.00000 -0.01312 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.15710 0.00000 0.00000 1.64588 + 50 17F+1 0.00000 0.00000 -1.22291 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.50845 0.00000 0.00000 -0.29024 + 53 17F-2 0.39690 0.00000 0.00000 2.40275 0.00000 + 54 17F+3 0.00000 0.00000 -0.11898 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 -0.52054 0.00000 0.00000 -0.39934 + 57 18F+1 0.00000 0.00000 -0.15296 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.02003 0.00000 0.00000 -0.35183 + 60 18F-2 -0.47466 0.00000 0.00000 0.50912 0.00000 + 61 18F+3 0.00000 0.00000 -0.21100 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.38529 0.00000 0.00000 -0.46221 + 64 19G+1 0.00000 0.00000 0.95928 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 -0.23041 0.00000 0.00000 -0.11640 + 67 19G-2 -0.42054 0.00000 0.00000 -0.43972 0.00000 + 68 19G+3 0.00000 0.00000 -0.07212 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 -0.54065 0.00000 0.00000 0.10190 + 71 19G-4 -0.64615 0.00000 0.00000 -0.29615 0.00000 + 72 20G 0 0.00000 0.15487 0.00000 0.00000 0.10748 + 73 20G+1 0.00000 0.00000 -0.64775 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 1.00965 0.00000 0.00000 0.01606 + 76 20G-2 0.66078 0.00000 0.00000 -0.26875 0.00000 + 77 20G+3 0.00000 0.00000 -0.32772 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.59550 0.00000 0.00000 -0.01734 + 80 20G-4 0.37489 0.00000 0.00000 -0.40721 0.00000 + 81 2 C 1S 0.00000 -0.00538 0.00000 0.00000 -0.00268 + 82 2S 0.00000 0.02592 0.00000 0.00000 0.11573 + 83 3S 0.00000 0.26456 0.00000 0.00000 1.18591 + 84 4S 0.00000 2.79698 0.00000 0.00000 3.58982 + 85 5S 0.00000 1.13140 0.00000 0.00000 3.59702 + 86 6S 0.00000 -0.32026 0.00000 0.00000 -0.04865 + 87 7PX 0.00000 0.00000 0.14712 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.20061 0.00000 0.00000 -0.23560 + 90 8PX 0.00000 0.00000 -0.30553 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 -1.04441 0.00000 0.00000 1.71496 + 93 9PX 0.00000 0.00000 2.41188 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 2.01670 0.00000 0.00000 -3.84463 + 96 10PX 0.00000 0.00000 1.54646 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 1.80672 0.00000 0.00000 -2.71338 + 99 11PX 0.00000 0.00000 0.04786 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.35293 0.00000 0.00000 -0.22264 + 102 12D 0 0.00000 0.23447 0.00000 0.00000 -0.00785 + 103 12D+1 0.00000 0.00000 -0.06960 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.04120 0.00000 0.00000 -0.02733 + 106 12D-2 0.07326 0.00000 0.00000 0.23435 0.00000 + 107 13D 0 0.00000 -0.44519 0.00000 0.00000 0.55893 + 108 13D+1 0.00000 0.00000 0.89378 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 -0.37505 0.00000 0.00000 0.27772 + 111 13D-2 0.20431 0.00000 0.00000 -0.65209 0.00000 + 112 14D 0 0.00000 -2.36238 0.00000 0.00000 -2.24315 + 113 14D+1 0.00000 0.00000 3.04284 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 -1.42778 0.00000 0.00000 -0.85290 + 116 14D-2 -0.24712 0.00000 0.00000 -1.59057 0.00000 + 117 15D 0 0.00000 -0.04003 0.00000 0.00000 -0.98573 + 118 15D+1 0.00000 0.00000 0.42254 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 -0.07508 0.00000 0.00000 -0.29733 + 121 15D-2 -0.23590 0.00000 0.00000 -0.66351 0.00000 + 122 16F 0 0.00000 0.23787 0.00000 0.00000 0.68516 + 123 16F+1 0.00000 0.00000 -0.27112 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 -0.06556 0.00000 0.00000 -0.28609 + 126 16F-2 0.02278 0.00000 0.00000 -0.37594 0.00000 + 127 16F+3 0.00000 0.00000 0.01312 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.15710 0.00000 0.00000 -1.64588 + 130 17F+1 0.00000 0.00000 1.22291 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 -0.50845 0.00000 0.00000 0.29024 + 133 17F-2 -0.39690 0.00000 0.00000 2.40275 0.00000 + 134 17F+3 0.00000 0.00000 0.11898 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.52054 0.00000 0.00000 0.39934 + 137 18F+1 0.00000 0.00000 0.15296 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 -0.02003 0.00000 0.00000 0.35183 + 140 18F-2 0.47466 0.00000 0.00000 0.50912 0.00000 + 141 18F+3 0.00000 0.00000 0.21100 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.38529 0.00000 0.00000 -0.46221 + 144 19G+1 0.00000 0.00000 0.95928 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 -0.23041 0.00000 0.00000 -0.11640 + 147 19G-2 -0.42054 0.00000 0.00000 0.43972 0.00000 + 148 19G+3 0.00000 0.00000 -0.07212 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 -0.54065 0.00000 0.00000 0.10190 + 151 19G-4 -0.64615 0.00000 0.00000 0.29615 0.00000 + 152 20G 0 0.00000 0.15487 0.00000 0.00000 0.10748 + 153 20G+1 0.00000 0.00000 -0.64775 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 1.00965 0.00000 0.00000 0.01606 + 156 20G-2 0.66078 0.00000 0.00000 0.26875 0.00000 + 157 20G+3 0.00000 0.00000 -0.32772 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.59550 0.00000 0.00000 -0.01734 + 160 20G-4 0.37489 0.00000 0.00000 0.40721 0.00000 + 161 3 H 1S 0.00000 -0.08329 0.00000 0.00000 0.05340 + 162 2S 0.00000 0.90489 0.00000 0.00000 -0.04304 + 163 3S 0.00000 -2.37696 0.00000 0.00000 -2.44520 + 164 4S 0.00000 -0.03317 0.00000 0.00000 -1.18365 + 165 5S 0.00000 0.05120 0.00000 0.00000 -0.02134 + 166 6PX 0.03129 0.00000 0.02488 -0.03104 0.00000 + 167 6PY 0.00000 -0.03654 0.00000 0.00000 0.05320 + 168 6PZ 0.00000 -0.00136 0.00000 0.00000 -0.04184 + 169 7PX -0.29723 0.00000 -0.16016 -0.62395 0.00000 + 170 7PY 0.00000 -0.22217 0.00000 0.00000 0.12925 + 171 7PZ 0.00000 0.30181 0.00000 0.00000 -0.20940 + 172 8PX 0.14345 0.00000 -0.62335 -2.02371 0.00000 + 173 8PY 0.00000 -0.19802 0.00000 0.00000 0.53673 + 174 8PZ 0.00000 2.51582 0.00000 0.00000 0.09694 + 175 9PX 0.24440 0.00000 -0.09393 -0.73097 0.00000 + 176 9PY 0.00000 -0.06743 0.00000 0.00000 -0.04272 + 177 9PZ 0.00000 0.60620 0.00000 0.00000 0.31756 + 178 10D 0 0.00000 -0.03901 0.00000 0.00000 0.02272 + 179 10D+1 -0.06922 0.00000 0.02325 -0.02657 0.00000 + 180 10D-1 0.00000 0.03431 0.00000 0.00000 0.02236 + 181 10D+2 0.00000 -0.00612 0.00000 0.00000 0.06516 + 182 10D-2 0.02974 0.00000 -0.05290 0.07895 0.00000 + 183 11D 0 0.00000 -0.35070 0.00000 0.00000 0.21249 + 184 11D+1 0.00226 0.00000 0.10740 0.51523 0.00000 + 185 11D-1 0.00000 -0.33585 0.00000 0.00000 0.33363 + 186 11D+2 0.00000 0.10348 0.00000 0.00000 0.25710 + 187 11D-2 0.27952 0.00000 0.03249 0.51028 0.00000 + 188 12D 0 0.00000 -0.21369 0.00000 0.00000 0.28498 + 189 12D+1 0.05972 0.00000 -0.10080 0.32681 0.00000 + 190 12D-1 0.00000 -0.44911 0.00000 0.00000 -0.10919 + 191 12D+2 0.00000 -0.06581 0.00000 0.00000 -0.01347 + 192 12D-2 0.06366 0.00000 0.16042 0.34321 0.00000 + 193 13F 0 0.00000 0.10450 0.00000 0.00000 0.04115 + 194 13F+1 0.15235 0.00000 -0.02049 0.07957 0.00000 + 195 13F-1 0.00000 -0.00046 0.00000 0.00000 -0.10191 + 196 13F+2 0.00000 -0.11902 0.00000 0.00000 0.06383 + 197 13F-2 -0.03653 0.00000 -0.05131 0.01376 0.00000 + 198 13F+3 0.07123 0.00000 -0.12906 0.27276 0.00000 + 199 13F-3 0.00000 -0.03854 0.00000 0.00000 -0.16092 + 200 14F 0 0.00000 -0.00582 0.00000 0.00000 -0.00718 + 201 14F+1 -0.09947 0.00000 0.16173 -0.04241 0.00000 + 202 14F-1 0.00000 -0.14903 0.00000 0.00000 -0.10114 + 203 14F+2 0.00000 -0.09776 0.00000 0.00000 0.06453 + 204 14F-2 -0.06590 0.00000 -0.06325 -0.13098 0.00000 + 205 14F+3 0.02697 0.00000 -0.05254 -0.16898 0.00000 + 206 14F-3 0.00000 -0.00618 0.00000 0.00000 -0.09405 + 207 4 H 1S 0.00000 -0.08329 0.00000 0.00000 0.05340 + 208 2S 0.00000 0.90489 0.00000 0.00000 -0.04304 + 209 3S 0.00000 -2.37696 0.00000 0.00000 -2.44520 + 210 4S 0.00000 -0.03317 0.00000 0.00000 -1.18365 + 211 5S 0.00000 0.05120 0.00000 0.00000 -0.02134 + 212 6PX -0.03129 0.00000 0.02488 0.03104 0.00000 + 213 6PY 0.00000 0.03654 0.00000 0.00000 -0.05320 + 214 6PZ 0.00000 -0.00136 0.00000 0.00000 -0.04184 + 215 7PX 0.29723 0.00000 -0.16016 0.62395 0.00000 + 216 7PY 0.00000 0.22217 0.00000 0.00000 -0.12925 + 217 7PZ 0.00000 0.30181 0.00000 0.00000 -0.20940 + 218 8PX -0.14345 0.00000 -0.62335 2.02371 0.00000 + 219 8PY 0.00000 0.19802 0.00000 0.00000 -0.53673 + 220 8PZ 0.00000 2.51582 0.00000 0.00000 0.09694 + 221 9PX -0.24440 0.00000 -0.09393 0.73097 0.00000 + 222 9PY 0.00000 0.06743 0.00000 0.00000 0.04272 + 223 9PZ 0.00000 0.60620 0.00000 0.00000 0.31756 + 224 10D 0 0.00000 -0.03901 0.00000 0.00000 0.02272 + 225 10D+1 0.06922 0.00000 0.02325 0.02657 0.00000 + 226 10D-1 0.00000 -0.03431 0.00000 0.00000 -0.02236 + 227 10D+2 0.00000 -0.00612 0.00000 0.00000 0.06516 + 228 10D-2 0.02974 0.00000 0.05290 0.07895 0.00000 + 229 11D 0 0.00000 -0.35070 0.00000 0.00000 0.21249 + 230 11D+1 -0.00226 0.00000 0.10740 -0.51523 0.00000 + 231 11D-1 0.00000 0.33585 0.00000 0.00000 -0.33363 + 232 11D+2 0.00000 0.10348 0.00000 0.00000 0.25710 + 233 11D-2 0.27952 0.00000 -0.03249 0.51028 0.00000 + 234 12D 0 0.00000 -0.21369 0.00000 0.00000 0.28498 + 235 12D+1 -0.05972 0.00000 -0.10080 -0.32681 0.00000 + 236 12D-1 0.00000 0.44911 0.00000 0.00000 0.10919 + 237 12D+2 0.00000 -0.06581 0.00000 0.00000 -0.01347 + 238 12D-2 0.06366 0.00000 -0.16042 0.34321 0.00000 + 239 13F 0 0.00000 0.10450 0.00000 0.00000 0.04115 + 240 13F+1 -0.15235 0.00000 -0.02049 -0.07957 0.00000 + 241 13F-1 0.00000 0.00046 0.00000 0.00000 0.10191 + 242 13F+2 0.00000 -0.11902 0.00000 0.00000 0.06383 + 243 13F-2 -0.03653 0.00000 0.05131 0.01376 0.00000 + 244 13F+3 -0.07123 0.00000 -0.12906 -0.27276 0.00000 + 245 13F-3 0.00000 0.03854 0.00000 0.00000 0.16092 + 246 14F 0 0.00000 -0.00582 0.00000 0.00000 -0.00718 + 247 14F+1 0.09947 0.00000 0.16173 0.04241 0.00000 + 248 14F-1 0.00000 0.14903 0.00000 0.00000 0.10114 + 249 14F+2 0.00000 -0.09776 0.00000 0.00000 0.06453 + 250 14F-2 -0.06590 0.00000 0.06325 -0.13098 0.00000 + 251 14F+3 -0.02697 0.00000 -0.05254 0.16898 0.00000 + 252 14F-3 0.00000 0.00618 0.00000 0.00000 0.09405 + 253 5 H 1S 0.00000 -0.08329 0.00000 0.00000 0.05340 + 254 2S 0.00000 0.90489 0.00000 0.00000 -0.04304 + 255 3S 0.00000 -2.37696 0.00000 0.00000 -2.44520 + 256 4S 0.00000 -0.03317 0.00000 0.00000 -1.18365 + 257 5S 0.00000 0.05120 0.00000 0.00000 -0.02134 + 258 6PX 0.03129 0.00000 -0.02488 0.03104 0.00000 + 259 6PY 0.00000 -0.03654 0.00000 0.00000 0.05320 + 260 6PZ 0.00000 0.00136 0.00000 0.00000 0.04184 + 261 7PX -0.29723 0.00000 0.16016 0.62395 0.00000 + 262 7PY 0.00000 -0.22217 0.00000 0.00000 0.12925 + 263 7PZ 0.00000 -0.30181 0.00000 0.00000 0.20940 + 264 8PX 0.14345 0.00000 0.62335 2.02371 0.00000 + 265 8PY 0.00000 -0.19802 0.00000 0.00000 0.53673 + 266 8PZ 0.00000 -2.51582 0.00000 0.00000 -0.09694 + 267 9PX 0.24440 0.00000 0.09393 0.73097 0.00000 + 268 9PY 0.00000 -0.06743 0.00000 0.00000 -0.04272 + 269 9PZ 0.00000 -0.60620 0.00000 0.00000 -0.31756 + 270 10D 0 0.00000 -0.03901 0.00000 0.00000 0.02272 + 271 10D+1 0.06922 0.00000 0.02325 -0.02657 0.00000 + 272 10D-1 0.00000 -0.03431 0.00000 0.00000 -0.02236 + 273 10D+2 0.00000 -0.00612 0.00000 0.00000 0.06516 + 274 10D-2 0.02974 0.00000 0.05290 -0.07895 0.00000 + 275 11D 0 0.00000 -0.35070 0.00000 0.00000 0.21249 + 276 11D+1 -0.00226 0.00000 0.10740 0.51523 0.00000 + 277 11D-1 0.00000 0.33585 0.00000 0.00000 -0.33363 + 278 11D+2 0.00000 0.10348 0.00000 0.00000 0.25710 + 279 11D-2 0.27952 0.00000 -0.03249 -0.51028 0.00000 + 280 12D 0 0.00000 -0.21369 0.00000 0.00000 0.28498 + 281 12D+1 -0.05972 0.00000 -0.10080 0.32681 0.00000 + 282 12D-1 0.00000 0.44911 0.00000 0.00000 0.10919 + 283 12D+2 0.00000 -0.06581 0.00000 0.00000 -0.01347 + 284 12D-2 0.06366 0.00000 -0.16042 -0.34321 0.00000 + 285 13F 0 0.00000 -0.10450 0.00000 0.00000 -0.04115 + 286 13F+1 0.15235 0.00000 0.02049 -0.07957 0.00000 + 287 13F-1 0.00000 -0.00046 0.00000 0.00000 -0.10191 + 288 13F+2 0.00000 0.11902 0.00000 0.00000 -0.06383 + 289 13F-2 0.03653 0.00000 -0.05131 0.01376 0.00000 + 290 13F+3 0.07123 0.00000 0.12906 -0.27276 0.00000 + 291 13F-3 0.00000 -0.03854 0.00000 0.00000 -0.16092 + 292 14F 0 0.00000 0.00582 0.00000 0.00000 0.00718 + 293 14F+1 -0.09947 0.00000 -0.16173 0.04241 0.00000 + 294 14F-1 0.00000 -0.14903 0.00000 0.00000 -0.10114 + 295 14F+2 0.00000 0.09776 0.00000 0.00000 -0.06453 + 296 14F-2 0.06590 0.00000 -0.06325 -0.13098 0.00000 + 297 14F+3 0.02697 0.00000 0.05254 0.16898 0.00000 + 298 14F-3 0.00000 -0.00618 0.00000 0.00000 -0.09405 + 299 6 H 1S 0.00000 -0.08329 0.00000 0.00000 0.05340 + 300 2S 0.00000 0.90489 0.00000 0.00000 -0.04304 + 301 3S 0.00000 -2.37696 0.00000 0.00000 -2.44520 + 302 4S 0.00000 -0.03317 0.00000 0.00000 -1.18365 + 303 5S 0.00000 0.05120 0.00000 0.00000 -0.02134 + 304 6PX -0.03129 0.00000 -0.02488 -0.03104 0.00000 + 305 6PY 0.00000 0.03654 0.00000 0.00000 -0.05320 + 306 6PZ 0.00000 0.00136 0.00000 0.00000 0.04184 + 307 7PX 0.29723 0.00000 0.16016 -0.62395 0.00000 + 308 7PY 0.00000 0.22217 0.00000 0.00000 -0.12925 + 309 7PZ 0.00000 -0.30181 0.00000 0.00000 0.20940 + 310 8PX -0.14345 0.00000 0.62335 -2.02371 0.00000 + 311 8PY 0.00000 0.19802 0.00000 0.00000 -0.53673 + 312 8PZ 0.00000 -2.51582 0.00000 0.00000 -0.09694 + 313 9PX -0.24440 0.00000 0.09393 -0.73097 0.00000 + 314 9PY 0.00000 0.06743 0.00000 0.00000 0.04272 + 315 9PZ 0.00000 -0.60620 0.00000 0.00000 -0.31756 + 316 10D 0 0.00000 -0.03901 0.00000 0.00000 0.02272 + 317 10D+1 -0.06922 0.00000 0.02325 0.02657 0.00000 + 318 10D-1 0.00000 0.03431 0.00000 0.00000 0.02236 + 319 10D+2 0.00000 -0.00612 0.00000 0.00000 0.06516 + 320 10D-2 0.02974 0.00000 -0.05290 -0.07895 0.00000 + 321 11D 0 0.00000 -0.35070 0.00000 0.00000 0.21249 + 322 11D+1 0.00226 0.00000 0.10740 -0.51523 0.00000 + 323 11D-1 0.00000 -0.33585 0.00000 0.00000 0.33363 + 324 11D+2 0.00000 0.10348 0.00000 0.00000 0.25710 + 325 11D-2 0.27952 0.00000 0.03249 -0.51028 0.00000 + 326 12D 0 0.00000 -0.21369 0.00000 0.00000 0.28498 + 327 12D+1 0.05972 0.00000 -0.10080 -0.32681 0.00000 + 328 12D-1 0.00000 -0.44911 0.00000 0.00000 -0.10919 + 329 12D+2 0.00000 -0.06581 0.00000 0.00000 -0.01347 + 330 12D-2 0.06366 0.00000 0.16042 -0.34321 0.00000 + 331 13F 0 0.00000 -0.10450 0.00000 0.00000 -0.04115 + 332 13F+1 -0.15235 0.00000 0.02049 0.07957 0.00000 + 333 13F-1 0.00000 0.00046 0.00000 0.00000 0.10191 + 334 13F+2 0.00000 0.11902 0.00000 0.00000 -0.06383 + 335 13F-2 0.03653 0.00000 0.05131 0.01376 0.00000 + 336 13F+3 -0.07123 0.00000 0.12906 0.27276 0.00000 + 337 13F-3 0.00000 0.03854 0.00000 0.00000 0.16092 + 338 14F 0 0.00000 0.00582 0.00000 0.00000 0.00718 + 339 14F+1 0.09947 0.00000 -0.16173 -0.04241 0.00000 + 340 14F-1 0.00000 0.14903 0.00000 0.00000 0.10114 + 341 14F+2 0.00000 0.09776 0.00000 0.00000 -0.06453 + 342 14F-2 0.06590 0.00000 0.06325 -0.13098 0.00000 + 343 14F+3 -0.02697 0.00000 0.05254 -0.16898 0.00000 + 344 14F-3 0.00000 0.00618 0.00000 0.00000 0.09405 + 241 242 243 244 245 + (B3U)--V (B2U)--V (B1G)--V (B1U)--V (B2G)--V + Eigenvalues -- 6.27932 6.30447 6.33614 6.43905 6.45498 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.01745 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.06453 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.68605 0.00000 + 4 4S 0.00000 0.00000 0.00000 6.92565 0.00000 + 5 5S 0.00000 0.00000 0.00000 19.34841 0.00000 + 6 6S 0.00000 0.00000 0.00000 2.25582 0.00000 + 7 7PX 0.33480 0.00000 0.00000 0.00000 -0.71012 + 8 7PY 0.00000 -0.10209 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.03638 0.00000 + 10 8PX -0.48793 0.00000 0.00000 0.00000 1.14670 + 11 8PY 0.00000 0.12391 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -0.99829 0.00000 + 13 9PX 0.69229 0.00000 0.00000 0.00000 -1.65695 + 14 9PY 0.00000 8.74310 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 1.84312 0.00000 + 16 10PX -0.47249 0.00000 0.00000 0.00000 -2.35037 + 17 10PY 0.00000 -0.49926 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 -8.00010 0.00000 + 19 11PX 0.03188 0.00000 0.00000 0.00000 -0.23407 + 20 11PY 0.00000 -0.13458 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.70429 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.16359 0.00000 + 23 12D+1 0.22409 0.00000 0.00000 0.00000 -0.07102 + 24 12D-1 0.00000 -0.15638 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 -0.18976 0.00000 + 26 12D-2 0.00000 0.00000 -0.41089 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 1.13582 0.00000 + 28 13D+1 -0.32947 0.00000 0.00000 0.00000 -0.46786 + 29 13D-1 0.00000 -0.33368 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.03176 0.00000 + 31 13D-2 0.00000 0.00000 0.90896 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 -2.12949 0.00000 + 33 14D+1 -0.17729 0.00000 0.00000 0.00000 2.69927 + 34 14D-1 0.00000 3.21706 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -2.77869 0.00000 + 36 14D-2 0.00000 0.00000 1.80647 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 1.10069 0.00000 + 38 15D+1 -0.25174 0.00000 0.00000 0.00000 0.85304 + 39 15D-1 0.00000 1.72682 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.77207 0.00000 + 41 15D-2 0.00000 0.00000 0.36912 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.04712 0.00000 + 43 16F+1 0.40355 0.00000 0.00000 0.00000 -0.20601 + 44 16F-1 0.00000 0.30393 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 -0.13322 0.00000 + 46 16F-2 0.00000 0.00000 -0.47750 0.00000 0.00000 + 47 16F+3 -0.48748 0.00000 0.00000 0.00000 -0.19782 + 48 16F-3 0.00000 0.31063 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -1.59713 0.00000 + 50 17F+1 -0.40920 0.00000 0.00000 0.00000 0.49406 + 51 17F-1 0.00000 -1.38274 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -0.90088 0.00000 + 53 17F-2 0.00000 0.00000 1.02791 0.00000 0.00000 + 54 17F+3 0.29016 0.00000 0.00000 0.00000 0.71851 + 55 17F-3 0.00000 -1.05312 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 1.59997 0.00000 + 57 18F+1 -0.45416 0.00000 0.00000 0.00000 -0.75966 + 58 18F-1 0.00000 -2.95001 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.61501 0.00000 + 60 18F-2 0.00000 0.00000 0.14375 0.00000 0.00000 + 61 18F+3 -0.34218 0.00000 0.00000 0.00000 -0.12699 + 62 18F-3 0.00000 0.03330 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.59575 0.00000 + 64 19G+1 0.14258 0.00000 0.00000 0.00000 0.11783 + 65 19G-1 0.00000 -0.60489 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 -0.35840 0.00000 + 67 19G-2 0.00000 0.00000 -0.12185 0.00000 0.00000 + 68 19G+3 -0.12894 0.00000 0.00000 0.00000 0.61667 + 69 19G-3 0.00000 -0.39809 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.37621 0.00000 + 71 19G-4 0.00000 0.00000 0.19130 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.45562 0.00000 + 73 20G+1 -0.14446 0.00000 0.00000 0.00000 -0.30477 + 74 20G-1 0.00000 1.12892 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 1.18618 0.00000 + 76 20G-2 0.00000 0.00000 0.23190 0.00000 0.00000 + 77 20G+3 0.09951 0.00000 0.00000 0.00000 -1.11042 + 78 20G-3 0.00000 0.03998 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 -0.12737 0.00000 + 80 20G-4 0.00000 0.00000 -0.38610 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.01745 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.06453 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.68605 0.00000 + 84 4S 0.00000 0.00000 0.00000 -6.92565 0.00000 + 85 5S 0.00000 0.00000 0.00000 -19.34841 0.00000 + 86 6S 0.00000 0.00000 0.00000 -2.25582 0.00000 + 87 7PX 0.33480 0.00000 0.00000 0.00000 0.71012 + 88 7PY 0.00000 -0.10209 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.03638 0.00000 + 90 8PX -0.48793 0.00000 0.00000 0.00000 -1.14670 + 91 8PY 0.00000 0.12391 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 -0.99829 0.00000 + 93 9PX 0.69229 0.00000 0.00000 0.00000 1.65695 + 94 9PY 0.00000 8.74310 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 1.84312 0.00000 + 96 10PX -0.47249 0.00000 0.00000 0.00000 2.35037 + 97 10PY 0.00000 -0.49926 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -8.00010 0.00000 + 99 11PX 0.03188 0.00000 0.00000 0.00000 0.23407 + 100 11PY 0.00000 -0.13458 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -0.70429 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.16359 0.00000 + 103 12D+1 -0.22409 0.00000 0.00000 0.00000 -0.07102 + 104 12D-1 0.00000 0.15638 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.18976 0.00000 + 106 12D-2 0.00000 0.00000 -0.41089 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -1.13582 0.00000 + 108 13D+1 0.32947 0.00000 0.00000 0.00000 -0.46786 + 109 13D-1 0.00000 0.33368 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.03176 0.00000 + 111 13D-2 0.00000 0.00000 0.90896 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 2.12949 0.00000 + 113 14D+1 0.17729 0.00000 0.00000 0.00000 2.69927 + 114 14D-1 0.00000 -3.21706 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 2.77869 0.00000 + 116 14D-2 0.00000 0.00000 1.80647 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 -1.10069 0.00000 + 118 15D+1 0.25174 0.00000 0.00000 0.00000 0.85304 + 119 15D-1 0.00000 -1.72682 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -0.77207 0.00000 + 121 15D-2 0.00000 0.00000 0.36912 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.04712 0.00000 + 123 16F+1 0.40355 0.00000 0.00000 0.00000 0.20601 + 124 16F-1 0.00000 0.30393 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 -0.13322 0.00000 + 126 16F-2 0.00000 0.00000 0.47750 0.00000 0.00000 + 127 16F+3 -0.48748 0.00000 0.00000 0.00000 0.19782 + 128 16F-3 0.00000 0.31063 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 -1.59713 0.00000 + 130 17F+1 -0.40920 0.00000 0.00000 0.00000 -0.49406 + 131 17F-1 0.00000 -1.38274 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 -0.90088 0.00000 + 133 17F-2 0.00000 0.00000 -1.02791 0.00000 0.00000 + 134 17F+3 0.29016 0.00000 0.00000 0.00000 -0.71851 + 135 17F-3 0.00000 -1.05312 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 1.59997 0.00000 + 137 18F+1 -0.45416 0.00000 0.00000 0.00000 0.75966 + 138 18F-1 0.00000 -2.95001 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.61501 0.00000 + 140 18F-2 0.00000 0.00000 -0.14375 0.00000 0.00000 + 141 18F+3 -0.34218 0.00000 0.00000 0.00000 0.12699 + 142 18F-3 0.00000 0.03330 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.59575 0.00000 + 144 19G+1 -0.14258 0.00000 0.00000 0.00000 0.11783 + 145 19G-1 0.00000 0.60489 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.35840 0.00000 + 147 19G-2 0.00000 0.00000 -0.12185 0.00000 0.00000 + 148 19G+3 0.12894 0.00000 0.00000 0.00000 0.61667 + 149 19G-3 0.00000 0.39809 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 -0.37621 0.00000 + 151 19G-4 0.00000 0.00000 0.19130 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 -0.45562 0.00000 + 153 20G+1 0.14446 0.00000 0.00000 0.00000 -0.30477 + 154 20G-1 0.00000 -1.12892 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -1.18618 0.00000 + 156 20G-2 0.00000 0.00000 0.23190 0.00000 0.00000 + 157 20G+3 -0.09951 0.00000 0.00000 0.00000 -1.11042 + 158 20G-3 0.00000 -0.03998 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.12737 0.00000 + 160 20G-4 0.00000 0.00000 -0.38610 0.00000 0.00000 + 161 3 H 1S 0.00000 0.02618 0.00000 -0.00296 0.00000 + 162 2S 0.00000 -0.68278 0.00000 -0.16207 0.00000 + 163 3S 0.00000 -4.49994 0.00000 -5.89935 0.00000 + 164 4S 0.00000 0.32537 0.00000 1.55585 0.00000 + 165 5S 0.00000 0.13608 0.00000 0.28729 0.00000 + 166 6PX 0.09810 0.00000 -0.09106 0.00000 -0.07175 + 167 6PY 0.00000 0.00801 0.00000 -0.05801 0.00000 + 168 6PZ 0.00000 -0.03564 0.00000 -0.03109 0.00000 + 169 7PX -0.02891 0.00000 -0.20980 0.00000 0.05536 + 170 7PY 0.00000 0.10970 0.00000 0.21140 0.00000 + 171 7PZ 0.00000 0.54127 0.00000 0.68564 0.00000 + 172 8PX -0.02637 0.00000 -1.71701 0.00000 -0.59506 + 173 8PY 0.00000 0.75405 0.00000 1.52007 0.00000 + 174 8PZ 0.00000 1.85688 0.00000 2.63866 0.00000 + 175 9PX 0.10500 0.00000 -0.61486 0.00000 -0.26731 + 176 9PY 0.00000 0.05120 0.00000 0.15494 0.00000 + 177 9PZ 0.00000 -1.13271 0.00000 -0.16223 0.00000 + 178 10D 0 0.00000 -0.05829 0.00000 0.04698 0.00000 + 179 10D+1 -0.03739 0.00000 0.05045 0.00000 -0.06263 + 180 10D-1 0.00000 -0.07897 0.00000 -0.00317 0.00000 + 181 10D+2 0.00000 0.06801 0.00000 -0.04394 0.00000 + 182 10D-2 -0.08746 0.00000 0.10014 0.00000 -0.00275 + 183 11D 0 0.00000 -0.53134 0.00000 -0.14810 0.00000 + 184 11D+1 0.10343 0.00000 0.20835 0.00000 -0.28387 + 185 11D-1 0.00000 0.04897 0.00000 -0.22497 0.00000 + 186 11D+2 0.00000 -0.14721 0.00000 0.01733 0.00000 + 187 11D-2 -0.00618 0.00000 0.32640 0.00000 -0.02180 + 188 12D 0 0.00000 0.49121 0.00000 -0.23713 0.00000 + 189 12D+1 0.33975 0.00000 0.41934 0.00000 0.11307 + 190 12D-1 0.00000 0.14234 0.00000 0.12616 0.00000 + 191 12D+2 0.00000 -0.03898 0.00000 0.12185 0.00000 + 192 12D-2 -0.21717 0.00000 0.32076 0.00000 0.21426 + 193 13F 0 0.00000 0.12791 0.00000 0.02911 0.00000 + 194 13F+1 0.07279 0.00000 0.03465 0.00000 0.06600 + 195 13F-1 0.00000 0.16502 0.00000 -0.09968 0.00000 + 196 13F+2 0.00000 -0.20807 0.00000 -0.06434 0.00000 + 197 13F-2 0.06047 0.00000 -0.03558 0.00000 0.25703 + 198 13F+3 -0.13890 0.00000 0.26720 0.00000 -0.15002 + 199 13F-3 0.00000 0.01853 0.00000 0.20496 0.00000 + 200 14F 0 0.00000 0.03808 0.00000 -0.02891 0.00000 + 201 14F+1 -0.06348 0.00000 -0.07679 0.00000 0.18388 + 202 14F-1 0.00000 -0.09411 0.00000 -0.11966 0.00000 + 203 14F+2 0.00000 0.33834 0.00000 0.22426 0.00000 + 204 14F-2 -0.12562 0.00000 -0.02636 0.00000 -0.14012 + 205 14F+3 -0.05865 0.00000 -0.12855 0.00000 0.06146 + 206 14F-3 0.00000 -0.01183 0.00000 -0.07648 0.00000 + 207 4 H 1S 0.00000 -0.02618 0.00000 -0.00296 0.00000 + 208 2S 0.00000 0.68278 0.00000 -0.16207 0.00000 + 209 3S 0.00000 4.49994 0.00000 -5.89935 0.00000 + 210 4S 0.00000 -0.32537 0.00000 1.55585 0.00000 + 211 5S 0.00000 -0.13608 0.00000 0.28729 0.00000 + 212 6PX 0.09810 0.00000 0.09106 0.00000 -0.07175 + 213 6PY 0.00000 0.00801 0.00000 0.05801 0.00000 + 214 6PZ 0.00000 0.03564 0.00000 -0.03109 0.00000 + 215 7PX -0.02891 0.00000 0.20980 0.00000 0.05536 + 216 7PY 0.00000 0.10970 0.00000 -0.21140 0.00000 + 217 7PZ 0.00000 -0.54127 0.00000 0.68564 0.00000 + 218 8PX -0.02637 0.00000 1.71701 0.00000 -0.59506 + 219 8PY 0.00000 0.75405 0.00000 -1.52007 0.00000 + 220 8PZ 0.00000 -1.85688 0.00000 2.63866 0.00000 + 221 9PX 0.10500 0.00000 0.61486 0.00000 -0.26731 + 222 9PY 0.00000 0.05120 0.00000 -0.15494 0.00000 + 223 9PZ 0.00000 1.13271 0.00000 -0.16223 0.00000 + 224 10D 0 0.00000 0.05829 0.00000 0.04698 0.00000 + 225 10D+1 -0.03739 0.00000 -0.05045 0.00000 -0.06263 + 226 10D-1 0.00000 -0.07897 0.00000 0.00317 0.00000 + 227 10D+2 0.00000 -0.06801 0.00000 -0.04394 0.00000 + 228 10D-2 0.08746 0.00000 0.10014 0.00000 0.00275 + 229 11D 0 0.00000 0.53134 0.00000 -0.14810 0.00000 + 230 11D+1 0.10343 0.00000 -0.20835 0.00000 -0.28387 + 231 11D-1 0.00000 0.04897 0.00000 0.22497 0.00000 + 232 11D+2 0.00000 0.14721 0.00000 0.01733 0.00000 + 233 11D-2 0.00618 0.00000 0.32640 0.00000 0.02180 + 234 12D 0 0.00000 -0.49121 0.00000 -0.23713 0.00000 + 235 12D+1 0.33975 0.00000 -0.41934 0.00000 0.11307 + 236 12D-1 0.00000 0.14234 0.00000 -0.12616 0.00000 + 237 12D+2 0.00000 0.03898 0.00000 0.12185 0.00000 + 238 12D-2 0.21717 0.00000 0.32076 0.00000 -0.21426 + 239 13F 0 0.00000 -0.12791 0.00000 0.02911 0.00000 + 240 13F+1 0.07279 0.00000 -0.03465 0.00000 0.06600 + 241 13F-1 0.00000 0.16502 0.00000 0.09968 0.00000 + 242 13F+2 0.00000 0.20807 0.00000 -0.06434 0.00000 + 243 13F-2 -0.06047 0.00000 -0.03558 0.00000 -0.25703 + 244 13F+3 -0.13890 0.00000 -0.26720 0.00000 -0.15002 + 245 13F-3 0.00000 0.01853 0.00000 -0.20496 0.00000 + 246 14F 0 0.00000 -0.03808 0.00000 -0.02891 0.00000 + 247 14F+1 -0.06348 0.00000 0.07679 0.00000 0.18388 + 248 14F-1 0.00000 -0.09411 0.00000 0.11966 0.00000 + 249 14F+2 0.00000 -0.33834 0.00000 0.22426 0.00000 + 250 14F-2 0.12562 0.00000 -0.02636 0.00000 0.14012 + 251 14F+3 -0.05865 0.00000 0.12855 0.00000 0.06146 + 252 14F-3 0.00000 -0.01183 0.00000 0.07648 0.00000 + 253 5 H 1S 0.00000 0.02618 0.00000 0.00296 0.00000 + 254 2S 0.00000 -0.68278 0.00000 0.16207 0.00000 + 255 3S 0.00000 -4.49994 0.00000 5.89935 0.00000 + 256 4S 0.00000 0.32537 0.00000 -1.55585 0.00000 + 257 5S 0.00000 0.13608 0.00000 -0.28729 0.00000 + 258 6PX 0.09810 0.00000 -0.09106 0.00000 0.07175 + 259 6PY 0.00000 0.00801 0.00000 0.05801 0.00000 + 260 6PZ 0.00000 0.03564 0.00000 -0.03109 0.00000 + 261 7PX -0.02891 0.00000 -0.20980 0.00000 -0.05536 + 262 7PY 0.00000 0.10970 0.00000 -0.21140 0.00000 + 263 7PZ 0.00000 -0.54127 0.00000 0.68564 0.00000 + 264 8PX -0.02637 0.00000 -1.71701 0.00000 0.59506 + 265 8PY 0.00000 0.75405 0.00000 -1.52007 0.00000 + 266 8PZ 0.00000 -1.85688 0.00000 2.63866 0.00000 + 267 9PX 0.10500 0.00000 -0.61486 0.00000 0.26731 + 268 9PY 0.00000 0.05120 0.00000 -0.15494 0.00000 + 269 9PZ 0.00000 1.13271 0.00000 -0.16223 0.00000 + 270 10D 0 0.00000 -0.05829 0.00000 -0.04698 0.00000 + 271 10D+1 0.03739 0.00000 -0.05045 0.00000 -0.06263 + 272 10D-1 0.00000 0.07897 0.00000 -0.00317 0.00000 + 273 10D+2 0.00000 0.06801 0.00000 0.04394 0.00000 + 274 10D-2 -0.08746 0.00000 0.10014 0.00000 0.00275 + 275 11D 0 0.00000 -0.53134 0.00000 0.14810 0.00000 + 276 11D+1 -0.10343 0.00000 -0.20835 0.00000 -0.28387 + 277 11D-1 0.00000 -0.04897 0.00000 -0.22497 0.00000 + 278 11D+2 0.00000 -0.14721 0.00000 -0.01733 0.00000 + 279 11D-2 -0.00618 0.00000 0.32640 0.00000 0.02180 + 280 12D 0 0.00000 0.49121 0.00000 0.23713 0.00000 + 281 12D+1 -0.33975 0.00000 -0.41934 0.00000 0.11307 + 282 12D-1 0.00000 -0.14234 0.00000 0.12616 0.00000 + 283 12D+2 0.00000 -0.03898 0.00000 -0.12185 0.00000 + 284 12D-2 -0.21717 0.00000 0.32076 0.00000 -0.21426 + 285 13F 0 0.00000 -0.12791 0.00000 0.02911 0.00000 + 286 13F+1 0.07279 0.00000 0.03465 0.00000 -0.06600 + 287 13F-1 0.00000 0.16502 0.00000 0.09968 0.00000 + 288 13F+2 0.00000 0.20807 0.00000 -0.06434 0.00000 + 289 13F-2 -0.06047 0.00000 0.03558 0.00000 0.25703 + 290 13F+3 -0.13890 0.00000 0.26720 0.00000 0.15002 + 291 13F-3 0.00000 0.01853 0.00000 -0.20496 0.00000 + 292 14F 0 0.00000 -0.03808 0.00000 -0.02891 0.00000 + 293 14F+1 -0.06348 0.00000 -0.07679 0.00000 -0.18388 + 294 14F-1 0.00000 -0.09411 0.00000 0.11966 0.00000 + 295 14F+2 0.00000 -0.33834 0.00000 0.22426 0.00000 + 296 14F-2 0.12562 0.00000 0.02636 0.00000 -0.14012 + 297 14F+3 -0.05865 0.00000 -0.12855 0.00000 -0.06146 + 298 14F-3 0.00000 -0.01183 0.00000 0.07648 0.00000 + 299 6 H 1S 0.00000 -0.02618 0.00000 0.00296 0.00000 + 300 2S 0.00000 0.68278 0.00000 0.16207 0.00000 + 301 3S 0.00000 4.49994 0.00000 5.89935 0.00000 + 302 4S 0.00000 -0.32537 0.00000 -1.55585 0.00000 + 303 5S 0.00000 -0.13608 0.00000 -0.28729 0.00000 + 304 6PX 0.09810 0.00000 0.09106 0.00000 0.07175 + 305 6PY 0.00000 0.00801 0.00000 -0.05801 0.00000 + 306 6PZ 0.00000 -0.03564 0.00000 -0.03109 0.00000 + 307 7PX -0.02891 0.00000 0.20980 0.00000 -0.05536 + 308 7PY 0.00000 0.10970 0.00000 0.21140 0.00000 + 309 7PZ 0.00000 0.54127 0.00000 0.68564 0.00000 + 310 8PX -0.02637 0.00000 1.71701 0.00000 0.59506 + 311 8PY 0.00000 0.75405 0.00000 1.52007 0.00000 + 312 8PZ 0.00000 1.85688 0.00000 2.63866 0.00000 + 313 9PX 0.10500 0.00000 0.61486 0.00000 0.26731 + 314 9PY 0.00000 0.05120 0.00000 0.15494 0.00000 + 315 9PZ 0.00000 -1.13271 0.00000 -0.16223 0.00000 + 316 10D 0 0.00000 0.05829 0.00000 -0.04698 0.00000 + 317 10D+1 0.03739 0.00000 0.05045 0.00000 -0.06263 + 318 10D-1 0.00000 0.07897 0.00000 0.00317 0.00000 + 319 10D+2 0.00000 -0.06801 0.00000 0.04394 0.00000 + 320 10D-2 0.08746 0.00000 0.10014 0.00000 -0.00275 + 321 11D 0 0.00000 0.53134 0.00000 0.14810 0.00000 + 322 11D+1 -0.10343 0.00000 0.20835 0.00000 -0.28387 + 323 11D-1 0.00000 -0.04897 0.00000 0.22497 0.00000 + 324 11D+2 0.00000 0.14721 0.00000 -0.01733 0.00000 + 325 11D-2 0.00618 0.00000 0.32640 0.00000 -0.02180 + 326 12D 0 0.00000 -0.49121 0.00000 0.23713 0.00000 + 327 12D+1 -0.33975 0.00000 0.41934 0.00000 0.11307 + 328 12D-1 0.00000 -0.14234 0.00000 -0.12616 0.00000 + 329 12D+2 0.00000 0.03898 0.00000 -0.12185 0.00000 + 330 12D-2 0.21717 0.00000 0.32076 0.00000 0.21426 + 331 13F 0 0.00000 0.12791 0.00000 0.02911 0.00000 + 332 13F+1 0.07279 0.00000 -0.03465 0.00000 -0.06600 + 333 13F-1 0.00000 0.16502 0.00000 -0.09968 0.00000 + 334 13F+2 0.00000 -0.20807 0.00000 -0.06434 0.00000 + 335 13F-2 0.06047 0.00000 0.03558 0.00000 -0.25703 + 336 13F+3 -0.13890 0.00000 -0.26720 0.00000 0.15002 + 337 13F-3 0.00000 0.01853 0.00000 0.20496 0.00000 + 338 14F 0 0.00000 0.03808 0.00000 -0.02891 0.00000 + 339 14F+1 -0.06348 0.00000 0.07679 0.00000 -0.18388 + 340 14F-1 0.00000 -0.09411 0.00000 -0.11966 0.00000 + 341 14F+2 0.00000 0.33834 0.00000 0.22426 0.00000 + 342 14F-2 -0.12562 0.00000 0.02636 0.00000 0.14012 + 343 14F+3 -0.05865 0.00000 0.12855 0.00000 -0.06146 + 344 14F-3 0.00000 -0.01183 0.00000 -0.07648 0.00000 + 246 247 248 249 250 + (B3G)--V (B2U)--V (AU)--V (B2G)--V (B1U)--V + Eigenvalues -- 6.46058 6.50426 6.52377 6.60261 6.62146 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01399 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.08996 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.78281 + 4 4S 0.00000 0.00000 0.00000 0.00000 13.06147 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.27824 + 6 6S 0.00000 0.00000 0.00000 0.00000 1.97397 + 7 7PX 0.00000 0.00000 0.00000 0.49114 0.00000 + 8 7PY -0.25979 0.31224 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00763 + 10 8PX 0.00000 0.00000 0.00000 -0.96253 0.00000 + 11 8PY 0.81571 -0.47265 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.40538 + 13 9PX 0.00000 0.00000 0.00000 4.34604 0.00000 + 14 9PY -4.25010 5.12030 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 6.92944 + 16 10PX 0.00000 0.00000 0.00000 2.60477 0.00000 + 17 10PY -22.08313 3.96374 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 2.49585 + 19 11PX 0.00000 0.00000 0.00000 0.11861 0.00000 + 20 11PY 1.52717 0.19021 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00516 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.17126 + 23 12D+1 0.00000 0.00000 0.00000 0.10264 0.00000 + 24 12D-1 -0.09093 0.17647 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.35932 + 26 12D-2 0.00000 0.00000 0.36401 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.36550 + 28 13D+1 0.00000 0.00000 0.00000 -0.60870 0.00000 + 29 13D-1 0.52180 -0.83707 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.24162 + 31 13D-2 0.00000 0.00000 -0.30839 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.92052 + 33 14D+1 0.00000 0.00000 0.00000 -3.82007 0.00000 + 34 14D-1 4.40270 2.74326 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.55585 + 36 14D-2 0.00000 0.00000 -0.30050 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.85226 + 38 15D+1 0.00000 0.00000 0.00000 -0.55253 0.00000 + 39 15D-1 -3.86477 1.47739 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -1.33499 + 41 15D-2 0.00000 0.00000 1.77857 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.04008 + 43 16F+1 0.00000 0.00000 0.00000 0.11075 0.00000 + 44 16F-1 -0.26199 0.47702 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.06138 + 46 16F-2 0.00000 0.00000 0.22359 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 -0.68201 0.00000 + 48 16F-3 0.32159 -0.46487 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 -1.24249 + 50 17F+1 0.00000 0.00000 0.00000 0.87296 0.00000 + 51 17F-1 -1.91503 -1.16669 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -2.72110 + 53 17F-2 0.00000 0.00000 0.26252 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.92571 0.00000 + 55 17F-3 -0.72175 0.48208 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.95806 + 57 18F+1 0.00000 0.00000 0.00000 1.30815 0.00000 + 58 18F-1 -0.43123 -1.75428 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.08762 + 60 18F-2 0.00000 0.00000 -1.49272 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.55941 0.00000 + 62 18F-3 1.51895 -0.72315 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.59241 + 64 19G+1 0.00000 0.00000 0.00000 -0.09506 0.00000 + 65 19G-1 -0.45024 -0.17375 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.03535 + 67 19G-2 0.00000 0.00000 0.08155 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 -0.02322 0.00000 + 69 19G-3 0.28176 0.12808 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.70904 + 71 19G-4 0.00000 0.00000 -0.72526 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 1.22392 + 73 20G+1 0.00000 0.00000 0.00000 -0.03090 0.00000 + 74 20G-1 1.07584 0.59720 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 1.54800 + 76 20G-2 0.00000 0.00000 -0.50366 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 -0.00353 0.00000 + 78 20G-3 -0.00615 0.12604 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.49145 + 80 20G-4 0.00000 0.00000 0.68624 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01399 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.08996 + 83 3S 0.00000 0.00000 0.00000 0.00000 1.78281 + 84 4S 0.00000 0.00000 0.00000 0.00000 -13.06147 + 85 5S 0.00000 0.00000 0.00000 0.00000 -0.27824 + 86 6S 0.00000 0.00000 0.00000 0.00000 -1.97397 + 87 7PX 0.00000 0.00000 0.00000 -0.49114 0.00000 + 88 7PY 0.25979 0.31224 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00763 + 90 8PX 0.00000 0.00000 0.00000 0.96253 0.00000 + 91 8PY -0.81571 -0.47265 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 -0.40538 + 93 9PX 0.00000 0.00000 0.00000 -4.34604 0.00000 + 94 9PY 4.25010 5.12030 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 6.92944 + 96 10PX 0.00000 0.00000 0.00000 -2.60477 0.00000 + 97 10PY 22.08313 3.96374 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 2.49585 + 99 11PX 0.00000 0.00000 0.00000 -0.11861 0.00000 + 100 11PY -1.52717 0.19021 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00516 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 -0.17126 + 103 12D+1 0.00000 0.00000 0.00000 0.10264 0.00000 + 104 12D-1 -0.09093 -0.17647 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.35932 + 106 12D-2 0.00000 0.00000 -0.36401 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.36550 + 108 13D+1 0.00000 0.00000 0.00000 -0.60870 0.00000 + 109 13D-1 0.52180 0.83707 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.24162 + 111 13D-2 0.00000 0.00000 0.30839 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.92052 + 113 14D+1 0.00000 0.00000 0.00000 -3.82007 0.00000 + 114 14D-1 4.40270 -2.74326 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.55585 + 116 14D-2 0.00000 0.00000 0.30050 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.85226 + 118 15D+1 0.00000 0.00000 0.00000 -0.55253 0.00000 + 119 15D-1 -3.86477 -1.47739 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 1.33499 + 121 15D-2 0.00000 0.00000 -1.77857 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 -0.04008 + 123 16F+1 0.00000 0.00000 0.00000 -0.11075 0.00000 + 124 16F-1 0.26199 0.47702 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.06138 + 126 16F-2 0.00000 0.00000 0.22359 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.68201 0.00000 + 128 16F-3 -0.32159 -0.46487 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 -1.24249 + 130 17F+1 0.00000 0.00000 0.00000 -0.87296 0.00000 + 131 17F-1 1.91503 -1.16669 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 -2.72110 + 133 17F-2 0.00000 0.00000 0.26252 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 -0.92571 0.00000 + 135 17F-3 0.72175 0.48208 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 -0.95806 + 137 18F+1 0.00000 0.00000 0.00000 -1.30815 0.00000 + 138 18F-1 0.43123 -1.75428 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.08762 + 140 18F-2 0.00000 0.00000 -1.49272 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 -0.55941 0.00000 + 142 18F-3 -1.51895 -0.72315 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.59241 + 144 19G+1 0.00000 0.00000 0.00000 -0.09506 0.00000 + 145 19G-1 -0.45024 0.17375 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 -0.03535 + 147 19G-2 0.00000 0.00000 -0.08155 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 -0.02322 0.00000 + 149 19G-3 0.28176 -0.12808 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 -0.70904 + 151 19G-4 0.00000 0.00000 0.72526 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 -1.22392 + 153 20G+1 0.00000 0.00000 0.00000 -0.03090 0.00000 + 154 20G-1 1.07584 -0.59720 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 -1.54800 + 156 20G-2 0.00000 0.00000 0.50366 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 -0.00353 0.00000 + 158 20G-3 -0.00615 -0.12604 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.49145 + 160 20G-4 0.00000 0.00000 -0.68624 0.00000 0.00000 + 161 3 H 1S -0.04670 0.02769 0.00000 0.00000 0.05016 + 162 2S 0.61563 0.57971 0.00000 0.00000 -0.93129 + 163 3S -0.11905 -4.83379 0.00000 0.00000 -7.87086 + 164 4S 25.61755 -4.31825 0.00000 0.00000 -2.29801 + 165 5S -0.61498 -0.19536 0.00000 0.00000 -0.11425 + 166 6PX 0.00000 0.00000 0.10589 0.06048 0.00000 + 167 6PY 0.06614 -0.05063 0.00000 0.00000 -0.06633 + 168 6PZ 0.00505 -0.05673 0.00000 0.00000 -0.09079 + 169 7PX 0.00000 0.00000 -0.17218 -0.01745 0.00000 + 170 7PY -0.42681 -0.09061 0.00000 0.00000 0.74262 + 171 7PZ 0.27924 0.15456 0.00000 0.00000 1.09533 + 172 8PX 0.00000 0.00000 1.11779 0.91599 0.00000 + 173 8PY 0.80868 0.86622 0.00000 0.00000 2.55309 + 174 8PZ 0.35192 1.26581 0.00000 0.00000 2.16147 + 175 9PX 0.00000 0.00000 -1.05298 0.07035 0.00000 + 176 9PY -3.85214 0.69349 0.00000 0.00000 -0.29397 + 177 9PZ -1.91654 -0.43673 0.00000 0.00000 0.31827 + 178 10D 0 0.02904 -0.01269 0.00000 0.00000 0.02617 + 179 10D+1 0.00000 0.00000 -0.07099 -0.07765 0.00000 + 180 10D-1 0.04586 0.00493 0.00000 0.00000 0.00469 + 181 10D+2 0.08374 -0.08102 0.00000 0.00000 0.00912 + 182 10D-2 0.00000 0.00000 -0.06042 -0.06792 0.00000 + 183 11D 0 -0.64968 -0.08319 0.00000 0.00000 0.00839 + 184 11D+1 0.00000 0.00000 0.18474 -0.15827 0.00000 + 185 11D-1 -0.33186 -0.05075 0.00000 0.00000 -0.31233 + 186 11D+2 -0.11951 -0.08002 0.00000 0.00000 0.09873 + 187 11D-2 0.00000 0.00000 0.11145 0.05542 0.00000 + 188 12D 0 -0.31186 0.48352 0.00000 0.00000 0.26555 + 189 12D+1 0.00000 0.00000 0.45239 -0.41823 0.00000 + 190 12D-1 -0.61728 0.45642 0.00000 0.00000 -0.25685 + 191 12D+2 -0.25835 0.23149 0.00000 0.00000 -0.11569 + 192 12D-2 0.00000 0.00000 -0.01810 0.12773 0.00000 + 193 13F 0 0.09346 -0.02149 0.00000 0.00000 -0.01542 + 194 13F+1 0.00000 0.00000 0.07778 0.05529 0.00000 + 195 13F-1 -0.05102 0.12071 0.00000 0.00000 0.02684 + 196 13F+2 -0.04902 -0.02357 0.00000 0.00000 0.14771 + 197 13F-2 0.00000 0.00000 0.12292 0.13697 0.00000 + 198 13F+3 0.00000 0.00000 0.01126 -0.04743 0.00000 + 199 13F-3 -0.19470 0.25883 0.00000 0.00000 -0.01378 + 200 14F 0 0.06644 -0.05406 0.00000 0.00000 0.00993 + 201 14F+1 0.00000 0.00000 -0.11782 0.04297 0.00000 + 202 14F-1 0.39630 -0.24092 0.00000 0.00000 -0.11064 + 203 14F+2 -0.07685 0.19737 0.00000 0.00000 0.19881 + 204 14F-2 0.00000 0.00000 -0.31659 -0.03171 0.00000 + 205 14F+3 0.00000 0.00000 0.06935 0.19563 0.00000 + 206 14F-3 0.17989 -0.06902 0.00000 0.00000 0.12196 + 207 4 H 1S 0.04670 -0.02769 0.00000 0.00000 0.05016 + 208 2S -0.61563 -0.57971 0.00000 0.00000 -0.93129 + 209 3S 0.11905 4.83379 0.00000 0.00000 -7.87086 + 210 4S -25.61755 4.31825 0.00000 0.00000 -2.29801 + 211 5S 0.61498 0.19536 0.00000 0.00000 -0.11425 + 212 6PX 0.00000 0.00000 -0.10589 0.06048 0.00000 + 213 6PY 0.06614 -0.05063 0.00000 0.00000 0.06633 + 214 6PZ -0.00505 0.05673 0.00000 0.00000 -0.09079 + 215 7PX 0.00000 0.00000 0.17218 -0.01745 0.00000 + 216 7PY -0.42681 -0.09061 0.00000 0.00000 -0.74262 + 217 7PZ -0.27924 -0.15456 0.00000 0.00000 1.09533 + 218 8PX 0.00000 0.00000 -1.11779 0.91599 0.00000 + 219 8PY 0.80868 0.86622 0.00000 0.00000 -2.55309 + 220 8PZ -0.35192 -1.26581 0.00000 0.00000 2.16147 + 221 9PX 0.00000 0.00000 1.05298 0.07035 0.00000 + 222 9PY -3.85214 0.69349 0.00000 0.00000 0.29397 + 223 9PZ 1.91654 0.43673 0.00000 0.00000 0.31827 + 224 10D 0 -0.02904 0.01269 0.00000 0.00000 0.02617 + 225 10D+1 0.00000 0.00000 0.07099 -0.07765 0.00000 + 226 10D-1 0.04586 0.00493 0.00000 0.00000 -0.00469 + 227 10D+2 -0.08374 0.08102 0.00000 0.00000 0.00912 + 228 10D-2 0.00000 0.00000 -0.06042 0.06792 0.00000 + 229 11D 0 0.64968 0.08319 0.00000 0.00000 0.00839 + 230 11D+1 0.00000 0.00000 -0.18474 -0.15827 0.00000 + 231 11D-1 -0.33186 -0.05075 0.00000 0.00000 0.31233 + 232 11D+2 0.11951 0.08002 0.00000 0.00000 0.09873 + 233 11D-2 0.00000 0.00000 0.11145 -0.05542 0.00000 + 234 12D 0 0.31186 -0.48352 0.00000 0.00000 0.26555 + 235 12D+1 0.00000 0.00000 -0.45239 -0.41823 0.00000 + 236 12D-1 -0.61728 0.45642 0.00000 0.00000 0.25685 + 237 12D+2 0.25835 -0.23149 0.00000 0.00000 -0.11569 + 238 12D-2 0.00000 0.00000 -0.01810 -0.12773 0.00000 + 239 13F 0 -0.09346 0.02149 0.00000 0.00000 -0.01542 + 240 13F+1 0.00000 0.00000 -0.07778 0.05529 0.00000 + 241 13F-1 -0.05102 0.12071 0.00000 0.00000 -0.02684 + 242 13F+2 0.04902 0.02357 0.00000 0.00000 0.14771 + 243 13F-2 0.00000 0.00000 0.12292 -0.13697 0.00000 + 244 13F+3 0.00000 0.00000 -0.01126 -0.04743 0.00000 + 245 13F-3 -0.19470 0.25883 0.00000 0.00000 0.01378 + 246 14F 0 -0.06644 0.05406 0.00000 0.00000 0.00993 + 247 14F+1 0.00000 0.00000 0.11782 0.04297 0.00000 + 248 14F-1 0.39630 -0.24092 0.00000 0.00000 0.11064 + 249 14F+2 0.07685 -0.19737 0.00000 0.00000 0.19881 + 250 14F-2 0.00000 0.00000 -0.31659 0.03171 0.00000 + 251 14F+3 0.00000 0.00000 -0.06935 0.19563 0.00000 + 252 14F-3 0.17989 -0.06902 0.00000 0.00000 -0.12196 + 253 5 H 1S 0.04670 0.02769 0.00000 0.00000 -0.05016 + 254 2S -0.61563 0.57971 0.00000 0.00000 0.93129 + 255 3S 0.11905 -4.83379 0.00000 0.00000 7.87086 + 256 4S -25.61755 -4.31825 0.00000 0.00000 2.29801 + 257 5S 0.61498 -0.19536 0.00000 0.00000 0.11425 + 258 6PX 0.00000 0.00000 -0.10589 -0.06048 0.00000 + 259 6PY -0.06614 -0.05063 0.00000 0.00000 0.06633 + 260 6PZ 0.00505 0.05673 0.00000 0.00000 -0.09079 + 261 7PX 0.00000 0.00000 0.17218 0.01745 0.00000 + 262 7PY 0.42681 -0.09061 0.00000 0.00000 -0.74262 + 263 7PZ 0.27924 -0.15456 0.00000 0.00000 1.09533 + 264 8PX 0.00000 0.00000 -1.11779 -0.91599 0.00000 + 265 8PY -0.80868 0.86622 0.00000 0.00000 -2.55309 + 266 8PZ 0.35192 -1.26581 0.00000 0.00000 2.16147 + 267 9PX 0.00000 0.00000 1.05298 -0.07035 0.00000 + 268 9PY 3.85214 0.69349 0.00000 0.00000 0.29397 + 269 9PZ -1.91654 0.43673 0.00000 0.00000 0.31827 + 270 10D 0 -0.02904 -0.01269 0.00000 0.00000 -0.02617 + 271 10D+1 0.00000 0.00000 -0.07099 -0.07765 0.00000 + 272 10D-1 0.04586 -0.00493 0.00000 0.00000 0.00469 + 273 10D+2 -0.08374 -0.08102 0.00000 0.00000 -0.00912 + 274 10D-2 0.00000 0.00000 0.06042 0.06792 0.00000 + 275 11D 0 0.64968 -0.08319 0.00000 0.00000 -0.00839 + 276 11D+1 0.00000 0.00000 0.18474 -0.15827 0.00000 + 277 11D-1 -0.33186 0.05075 0.00000 0.00000 -0.31233 + 278 11D+2 0.11951 -0.08002 0.00000 0.00000 -0.09873 + 279 11D-2 0.00000 0.00000 -0.11145 -0.05542 0.00000 + 280 12D 0 0.31186 0.48352 0.00000 0.00000 -0.26555 + 281 12D+1 0.00000 0.00000 0.45239 -0.41823 0.00000 + 282 12D-1 -0.61728 -0.45642 0.00000 0.00000 -0.25685 + 283 12D+2 0.25835 0.23149 0.00000 0.00000 0.11569 + 284 12D-2 0.00000 0.00000 0.01810 -0.12773 0.00000 + 285 13F 0 0.09346 0.02149 0.00000 0.00000 -0.01542 + 286 13F+1 0.00000 0.00000 -0.07778 -0.05529 0.00000 + 287 13F-1 0.05102 0.12071 0.00000 0.00000 -0.02684 + 288 13F+2 -0.04902 0.02357 0.00000 0.00000 0.14771 + 289 13F-2 0.00000 0.00000 0.12292 0.13697 0.00000 + 290 13F+3 0.00000 0.00000 -0.01126 0.04743 0.00000 + 291 13F-3 0.19470 0.25883 0.00000 0.00000 0.01378 + 292 14F 0 0.06644 0.05406 0.00000 0.00000 0.00993 + 293 14F+1 0.00000 0.00000 0.11782 -0.04297 0.00000 + 294 14F-1 -0.39630 -0.24092 0.00000 0.00000 0.11064 + 295 14F+2 -0.07685 -0.19737 0.00000 0.00000 0.19881 + 296 14F-2 0.00000 0.00000 -0.31659 -0.03171 0.00000 + 297 14F+3 0.00000 0.00000 -0.06935 -0.19563 0.00000 + 298 14F-3 -0.17989 -0.06902 0.00000 0.00000 -0.12196 + 299 6 H 1S -0.04670 -0.02769 0.00000 0.00000 -0.05016 + 300 2S 0.61563 -0.57971 0.00000 0.00000 0.93129 + 301 3S -0.11905 4.83379 0.00000 0.00000 7.87086 + 302 4S 25.61755 4.31825 0.00000 0.00000 2.29801 + 303 5S -0.61498 0.19536 0.00000 0.00000 0.11425 + 304 6PX 0.00000 0.00000 0.10589 -0.06048 0.00000 + 305 6PY -0.06614 -0.05063 0.00000 0.00000 -0.06633 + 306 6PZ -0.00505 -0.05673 0.00000 0.00000 -0.09079 + 307 7PX 0.00000 0.00000 -0.17218 0.01745 0.00000 + 308 7PY 0.42681 -0.09061 0.00000 0.00000 0.74262 + 309 7PZ -0.27924 0.15456 0.00000 0.00000 1.09533 + 310 8PX 0.00000 0.00000 1.11779 -0.91599 0.00000 + 311 8PY -0.80868 0.86622 0.00000 0.00000 2.55309 + 312 8PZ -0.35192 1.26581 0.00000 0.00000 2.16147 + 313 9PX 0.00000 0.00000 -1.05298 -0.07035 0.00000 + 314 9PY 3.85214 0.69349 0.00000 0.00000 -0.29397 + 315 9PZ 1.91654 -0.43673 0.00000 0.00000 0.31827 + 316 10D 0 0.02904 0.01269 0.00000 0.00000 -0.02617 + 317 10D+1 0.00000 0.00000 0.07099 -0.07765 0.00000 + 318 10D-1 0.04586 -0.00493 0.00000 0.00000 -0.00469 + 319 10D+2 0.08374 0.08102 0.00000 0.00000 -0.00912 + 320 10D-2 0.00000 0.00000 0.06042 -0.06792 0.00000 + 321 11D 0 -0.64968 0.08319 0.00000 0.00000 -0.00839 + 322 11D+1 0.00000 0.00000 -0.18474 -0.15827 0.00000 + 323 11D-1 -0.33186 0.05075 0.00000 0.00000 0.31233 + 324 11D+2 -0.11951 0.08002 0.00000 0.00000 -0.09873 + 325 11D-2 0.00000 0.00000 -0.11145 0.05542 0.00000 + 326 12D 0 -0.31186 -0.48352 0.00000 0.00000 -0.26555 + 327 12D+1 0.00000 0.00000 -0.45239 -0.41823 0.00000 + 328 12D-1 -0.61728 -0.45642 0.00000 0.00000 0.25685 + 329 12D+2 -0.25835 -0.23149 0.00000 0.00000 0.11569 + 330 12D-2 0.00000 0.00000 0.01810 0.12773 0.00000 + 331 13F 0 -0.09346 -0.02149 0.00000 0.00000 -0.01542 + 332 13F+1 0.00000 0.00000 0.07778 -0.05529 0.00000 + 333 13F-1 0.05102 0.12071 0.00000 0.00000 0.02684 + 334 13F+2 0.04902 -0.02357 0.00000 0.00000 0.14771 + 335 13F-2 0.00000 0.00000 0.12292 -0.13697 0.00000 + 336 13F+3 0.00000 0.00000 0.01126 0.04743 0.00000 + 337 13F-3 0.19470 0.25883 0.00000 0.00000 -0.01378 + 338 14F 0 -0.06644 -0.05406 0.00000 0.00000 0.00993 + 339 14F+1 0.00000 0.00000 -0.11782 -0.04297 0.00000 + 340 14F-1 -0.39630 -0.24092 0.00000 0.00000 -0.11064 + 341 14F+2 0.07685 0.19737 0.00000 0.00000 0.19881 + 342 14F-2 0.00000 0.00000 -0.31659 0.03171 0.00000 + 343 14F+3 0.00000 0.00000 0.06935 -0.19563 0.00000 + 344 14F-3 -0.17989 -0.06902 0.00000 0.00000 0.12196 + 251 252 253 254 255 + (B3U)--V (AG)--V (B3U)--V (B3G)--V (B1G)--V + Eigenvalues -- 6.62210 6.65886 6.68639 6.71260 6.75006 + 1 1 C 1S 0.00000 -0.00822 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.02083 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.79172 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.63682 0.00000 0.00000 0.00000 + 5 5S 0.00000 4.38493 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00783 0.00000 0.00000 0.00000 + 7 7PX -0.62985 0.00000 0.43625 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.22202 0.00000 + 9 7PZ 0.00000 0.18627 0.00000 0.00000 0.00000 + 10 8PX 1.12424 0.00000 -1.03069 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.54467 0.00000 + 12 8PZ 0.00000 0.07539 0.00000 0.00000 0.00000 + 13 9PX 0.89234 0.00000 1.44593 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 -6.86028 0.00000 + 15 9PZ 0.00000 -1.38060 0.00000 0.00000 0.00000 + 16 10PX -0.55766 0.00000 0.04952 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -15.97435 0.00000 + 18 10PZ 0.00000 0.26135 0.00000 0.00000 0.00000 + 19 11PX 0.00197 0.00000 0.01542 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.59902 0.00000 + 21 11PZ 0.00000 -0.08530 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.23967 0.00000 0.00000 0.00000 + 23 12D+1 0.11786 0.00000 -0.12406 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 -0.11006 0.00000 + 25 12D+2 0.00000 -0.30033 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.07413 + 27 13D 0 0.00000 -0.96130 0.00000 0.00000 0.00000 + 28 13D+1 -0.07057 0.00000 0.70743 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.28457 0.00000 + 30 13D+2 0.00000 0.16554 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.18702 + 32 14D 0 0.00000 1.97806 0.00000 0.00000 0.00000 + 33 14D+1 0.39125 0.00000 -0.17541 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 6.73779 0.00000 + 35 14D+2 0.00000 -0.02545 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.46785 + 37 15D 0 0.00000 -0.42295 0.00000 0.00000 0.00000 + 38 15D+1 0.02513 0.00000 0.10974 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 -1.70605 0.00000 + 40 15D+2 0.00000 -0.24058 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.02758 + 42 16F 0 0.00000 -0.29068 0.00000 0.00000 0.00000 + 43 16F+1 -0.01327 0.00000 -0.55007 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.20374 0.00000 + 45 16F+2 0.00000 -0.42378 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.03437 + 47 16F+3 0.00925 0.00000 -0.33437 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.62565 0.00000 + 49 17F 0 0.00000 0.35834 0.00000 0.00000 0.00000 + 50 17F+1 -0.12521 0.00000 1.07236 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 -0.88554 0.00000 + 52 17F+2 0.00000 0.87940 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.01892 + 54 17F+3 -0.12546 0.00000 0.10292 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.58801 0.00000 + 56 18F 0 0.00000 -0.14626 0.00000 0.00000 0.00000 + 57 18F+1 -0.65292 0.00000 -0.56104 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -2.74032 0.00000 + 59 18F+2 0.00000 -0.46818 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.47016 + 61 18F+3 0.21964 0.00000 -0.17258 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.54412 0.00000 + 63 19G 0 0.00000 0.43945 0.00000 0.00000 0.00000 + 64 19G+1 -0.41592 0.00000 -0.03109 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.42276 0.00000 + 66 19G+2 0.00000 0.42849 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.07648 + 68 19G+3 -0.36039 0.00000 -0.06062 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00084 0.00000 + 70 19G+4 0.00000 0.08754 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.20478 + 72 20G 0 0.00000 -0.18978 0.00000 0.00000 0.00000 + 73 20G+1 0.59140 0.00000 -0.35705 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.09028 0.00000 + 75 20G+2 0.00000 -0.35224 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.01094 + 77 20G+3 0.27302 0.00000 -0.08535 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 -0.15849 0.00000 + 79 20G+4 0.00000 -0.17612 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.08849 + 81 2 C 1S 0.00000 -0.00822 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.02083 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.79172 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.63682 0.00000 0.00000 0.00000 + 85 5S 0.00000 4.38493 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00783 0.00000 0.00000 0.00000 + 87 7PX -0.62985 0.00000 0.43625 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.22202 0.00000 + 89 7PZ 0.00000 -0.18627 0.00000 0.00000 0.00000 + 90 8PX 1.12424 0.00000 -1.03069 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.54467 0.00000 + 92 8PZ 0.00000 -0.07539 0.00000 0.00000 0.00000 + 93 9PX 0.89234 0.00000 1.44593 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 6.86028 0.00000 + 95 9PZ 0.00000 1.38060 0.00000 0.00000 0.00000 + 96 10PX -0.55766 0.00000 0.04952 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 15.97435 0.00000 + 98 10PZ 0.00000 -0.26135 0.00000 0.00000 0.00000 + 99 11PX 0.00197 0.00000 0.01542 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.59902 0.00000 + 101 11PZ 0.00000 0.08530 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.23967 0.00000 0.00000 0.00000 + 103 12D+1 -0.11786 0.00000 0.12406 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.11006 0.00000 + 105 12D+2 0.00000 -0.30033 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.07413 + 107 13D 0 0.00000 -0.96130 0.00000 0.00000 0.00000 + 108 13D+1 0.07057 0.00000 -0.70743 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.28457 0.00000 + 110 13D+2 0.00000 0.16554 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 -0.18702 + 112 14D 0 0.00000 1.97806 0.00000 0.00000 0.00000 + 113 14D+1 -0.39125 0.00000 0.17541 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 6.73779 0.00000 + 115 14D+2 0.00000 -0.02545 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.46785 + 117 15D 0 0.00000 -0.42295 0.00000 0.00000 0.00000 + 118 15D+1 -0.02513 0.00000 -0.10974 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -1.70605 0.00000 + 120 15D+2 0.00000 -0.24058 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 -0.02758 + 122 16F 0 0.00000 0.29068 0.00000 0.00000 0.00000 + 123 16F+1 -0.01327 0.00000 -0.55007 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.20374 0.00000 + 125 16F+2 0.00000 0.42378 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 -0.03437 + 127 16F+3 0.00925 0.00000 -0.33437 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 -0.62565 0.00000 + 129 17F 0 0.00000 -0.35834 0.00000 0.00000 0.00000 + 130 17F+1 -0.12521 0.00000 1.07236 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.88554 0.00000 + 132 17F+2 0.00000 -0.87940 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.01892 + 134 17F+3 -0.12546 0.00000 0.10292 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.58801 0.00000 + 136 18F 0 0.00000 0.14626 0.00000 0.00000 0.00000 + 137 18F+1 -0.65292 0.00000 -0.56104 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 2.74032 0.00000 + 139 18F+2 0.00000 0.46818 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 -0.47016 + 141 18F+3 0.21964 0.00000 -0.17258 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.54412 0.00000 + 143 19G 0 0.00000 0.43945 0.00000 0.00000 0.00000 + 144 19G+1 0.41592 0.00000 0.03109 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.42276 0.00000 + 146 19G+2 0.00000 0.42849 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.07648 + 148 19G+3 0.36039 0.00000 0.06062 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00084 0.00000 + 150 19G+4 0.00000 0.08754 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 -0.20478 + 152 20G 0 0.00000 -0.18978 0.00000 0.00000 0.00000 + 153 20G+1 -0.59140 0.00000 0.35705 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.09028 0.00000 + 155 20G+2 0.00000 -0.35224 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.01094 + 157 20G+3 -0.27302 0.00000 0.08535 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 -0.15849 0.00000 + 159 20G+4 0.00000 -0.17612 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.08849 + 161 3 H 1S 0.00000 -0.05387 0.00000 -0.01096 0.00000 + 162 2S 0.00000 1.04131 0.00000 0.03959 0.00000 + 163 3S 0.00000 -1.68576 0.00000 -1.29019 0.00000 + 164 4S 0.00000 -1.25459 0.00000 16.89567 0.00000 + 165 5S 0.00000 -0.00334 0.00000 -0.11076 0.00000 + 166 6PX 0.07103 0.00000 0.00720 0.00000 0.07961 + 167 6PY 0.00000 -0.08235 0.00000 0.02386 0.00000 + 168 6PZ 0.00000 -0.10822 0.00000 0.08430 0.00000 + 169 7PX -0.16202 0.00000 -0.16552 0.00000 -0.09333 + 170 7PY 0.00000 -0.12383 0.00000 -0.26056 0.00000 + 171 7PZ 0.00000 0.17955 0.00000 -0.29579 0.00000 + 172 8PX 0.05174 0.00000 -0.38725 0.00000 -0.17907 + 173 8PY 0.00000 0.93248 0.00000 -0.23942 0.00000 + 174 8PZ 0.00000 0.21365 0.00000 0.52206 0.00000 + 175 9PX 0.10201 0.00000 -0.07079 0.00000 0.08420 + 176 9PY 0.00000 0.04651 0.00000 -2.45336 0.00000 + 177 9PZ 0.00000 0.62084 0.00000 -1.93684 0.00000 + 178 10D 0 0.00000 0.01099 0.00000 -0.08070 0.00000 + 179 10D+1 -0.04023 0.00000 -0.05160 0.00000 -0.02145 + 180 10D-1 0.00000 0.10154 0.00000 -0.05479 0.00000 + 181 10D+2 0.00000 -0.06068 0.00000 -0.03298 0.00000 + 182 10D-2 -0.03328 0.00000 0.01594 0.00000 -0.01897 + 183 11D 0 0.00000 -0.39509 0.00000 0.13537 0.00000 + 184 11D+1 0.14531 0.00000 -0.00960 0.00000 -0.00575 + 185 11D-1 0.00000 -0.49706 0.00000 0.19364 0.00000 + 186 11D+2 0.00000 0.08279 0.00000 0.11698 0.00000 + 187 11D-2 0.24770 0.00000 0.27843 0.00000 0.01078 + 188 12D 0 0.00000 -0.40153 0.00000 0.45139 0.00000 + 189 12D+1 0.15614 0.00000 0.25526 0.00000 -0.11893 + 190 12D-1 0.00000 -0.34440 0.00000 0.16066 0.00000 + 191 12D+2 0.00000 0.07572 0.00000 0.36102 0.00000 + 192 12D-2 0.11438 0.00000 0.02606 0.00000 -0.16244 + 193 13F 0 0.00000 -0.03935 0.00000 0.15006 0.00000 + 194 13F+1 -0.05366 0.00000 -0.11692 0.00000 -0.29967 + 195 13F-1 0.00000 -0.04179 0.00000 0.17738 0.00000 + 196 13F+2 0.00000 0.05996 0.00000 0.03812 0.00000 + 197 13F-2 0.22638 0.00000 0.21893 0.00000 0.34458 + 198 13F+3 -0.00104 0.00000 0.23658 0.00000 0.27819 + 199 13F-3 0.00000 0.10500 0.00000 -0.06711 0.00000 + 200 14F 0 0.00000 0.18051 0.00000 -0.10372 0.00000 + 201 14F+1 -0.06249 0.00000 0.14475 0.00000 0.13894 + 202 14F-1 0.00000 0.43244 0.00000 -0.25590 0.00000 + 203 14F+2 0.00000 -0.10506 0.00000 -0.06423 0.00000 + 204 14F-2 -0.19813 0.00000 -0.11628 0.00000 -0.11137 + 205 14F+3 0.14874 0.00000 0.00334 0.00000 -0.24309 + 206 14F-3 0.00000 0.01373 0.00000 -0.22961 0.00000 + 207 4 H 1S 0.00000 -0.05387 0.00000 0.01096 0.00000 + 208 2S 0.00000 1.04131 0.00000 -0.03959 0.00000 + 209 3S 0.00000 -1.68576 0.00000 1.29019 0.00000 + 210 4S 0.00000 -1.25459 0.00000 -16.89567 0.00000 + 211 5S 0.00000 -0.00334 0.00000 0.11076 0.00000 + 212 6PX 0.07103 0.00000 0.00720 0.00000 -0.07961 + 213 6PY 0.00000 0.08235 0.00000 0.02386 0.00000 + 214 6PZ 0.00000 -0.10822 0.00000 -0.08430 0.00000 + 215 7PX -0.16202 0.00000 -0.16552 0.00000 0.09333 + 216 7PY 0.00000 0.12383 0.00000 -0.26056 0.00000 + 217 7PZ 0.00000 0.17955 0.00000 0.29579 0.00000 + 218 8PX 0.05174 0.00000 -0.38725 0.00000 0.17907 + 219 8PY 0.00000 -0.93248 0.00000 -0.23942 0.00000 + 220 8PZ 0.00000 0.21365 0.00000 -0.52206 0.00000 + 221 9PX 0.10201 0.00000 -0.07079 0.00000 -0.08420 + 222 9PY 0.00000 -0.04651 0.00000 -2.45336 0.00000 + 223 9PZ 0.00000 0.62084 0.00000 1.93684 0.00000 + 224 10D 0 0.00000 0.01099 0.00000 0.08070 0.00000 + 225 10D+1 -0.04023 0.00000 -0.05160 0.00000 0.02145 + 226 10D-1 0.00000 -0.10154 0.00000 -0.05479 0.00000 + 227 10D+2 0.00000 -0.06068 0.00000 0.03298 0.00000 + 228 10D-2 0.03328 0.00000 -0.01594 0.00000 -0.01897 + 229 11D 0 0.00000 -0.39509 0.00000 -0.13537 0.00000 + 230 11D+1 0.14531 0.00000 -0.00960 0.00000 0.00575 + 231 11D-1 0.00000 0.49706 0.00000 0.19364 0.00000 + 232 11D+2 0.00000 0.08279 0.00000 -0.11698 0.00000 + 233 11D-2 -0.24770 0.00000 -0.27843 0.00000 0.01078 + 234 12D 0 0.00000 -0.40153 0.00000 -0.45139 0.00000 + 235 12D+1 0.15614 0.00000 0.25526 0.00000 0.11893 + 236 12D-1 0.00000 0.34440 0.00000 0.16066 0.00000 + 237 12D+2 0.00000 0.07572 0.00000 -0.36102 0.00000 + 238 12D-2 -0.11438 0.00000 -0.02606 0.00000 -0.16244 + 239 13F 0 0.00000 -0.03935 0.00000 -0.15006 0.00000 + 240 13F+1 -0.05366 0.00000 -0.11692 0.00000 0.29967 + 241 13F-1 0.00000 0.04179 0.00000 0.17738 0.00000 + 242 13F+2 0.00000 0.05996 0.00000 -0.03812 0.00000 + 243 13F-2 -0.22638 0.00000 -0.21893 0.00000 0.34458 + 244 13F+3 -0.00104 0.00000 0.23658 0.00000 -0.27819 + 245 13F-3 0.00000 -0.10500 0.00000 -0.06711 0.00000 + 246 14F 0 0.00000 0.18051 0.00000 0.10372 0.00000 + 247 14F+1 -0.06249 0.00000 0.14475 0.00000 -0.13894 + 248 14F-1 0.00000 -0.43244 0.00000 -0.25590 0.00000 + 249 14F+2 0.00000 -0.10506 0.00000 0.06423 0.00000 + 250 14F-2 0.19813 0.00000 0.11628 0.00000 -0.11137 + 251 14F+3 0.14874 0.00000 0.00334 0.00000 0.24309 + 252 14F-3 0.00000 -0.01373 0.00000 -0.22961 0.00000 + 253 5 H 1S 0.00000 -0.05387 0.00000 0.01096 0.00000 + 254 2S 0.00000 1.04131 0.00000 -0.03959 0.00000 + 255 3S 0.00000 -1.68576 0.00000 1.29019 0.00000 + 256 4S 0.00000 -1.25459 0.00000 -16.89567 0.00000 + 257 5S 0.00000 -0.00334 0.00000 0.11076 0.00000 + 258 6PX 0.07103 0.00000 0.00720 0.00000 0.07961 + 259 6PY 0.00000 -0.08235 0.00000 -0.02386 0.00000 + 260 6PZ 0.00000 0.10822 0.00000 0.08430 0.00000 + 261 7PX -0.16202 0.00000 -0.16552 0.00000 -0.09333 + 262 7PY 0.00000 -0.12383 0.00000 0.26056 0.00000 + 263 7PZ 0.00000 -0.17955 0.00000 -0.29579 0.00000 + 264 8PX 0.05174 0.00000 -0.38725 0.00000 -0.17907 + 265 8PY 0.00000 0.93248 0.00000 0.23942 0.00000 + 266 8PZ 0.00000 -0.21365 0.00000 0.52206 0.00000 + 267 9PX 0.10201 0.00000 -0.07079 0.00000 0.08420 + 268 9PY 0.00000 0.04651 0.00000 2.45336 0.00000 + 269 9PZ 0.00000 -0.62084 0.00000 -1.93684 0.00000 + 270 10D 0 0.00000 0.01099 0.00000 0.08070 0.00000 + 271 10D+1 0.04023 0.00000 0.05160 0.00000 0.02145 + 272 10D-1 0.00000 -0.10154 0.00000 -0.05479 0.00000 + 273 10D+2 0.00000 -0.06068 0.00000 0.03298 0.00000 + 274 10D-2 -0.03328 0.00000 0.01594 0.00000 -0.01897 + 275 11D 0 0.00000 -0.39509 0.00000 -0.13537 0.00000 + 276 11D+1 -0.14531 0.00000 0.00960 0.00000 0.00575 + 277 11D-1 0.00000 0.49706 0.00000 0.19364 0.00000 + 278 11D+2 0.00000 0.08279 0.00000 -0.11698 0.00000 + 279 11D-2 0.24770 0.00000 0.27843 0.00000 0.01078 + 280 12D 0 0.00000 -0.40153 0.00000 -0.45139 0.00000 + 281 12D+1 -0.15614 0.00000 -0.25526 0.00000 0.11893 + 282 12D-1 0.00000 0.34440 0.00000 0.16066 0.00000 + 283 12D+2 0.00000 0.07572 0.00000 -0.36102 0.00000 + 284 12D-2 0.11438 0.00000 0.02606 0.00000 -0.16244 + 285 13F 0 0.00000 0.03935 0.00000 0.15006 0.00000 + 286 13F+1 -0.05366 0.00000 -0.11692 0.00000 -0.29967 + 287 13F-1 0.00000 -0.04179 0.00000 -0.17738 0.00000 + 288 13F+2 0.00000 -0.05996 0.00000 0.03812 0.00000 + 289 13F-2 -0.22638 0.00000 -0.21893 0.00000 -0.34458 + 290 13F+3 -0.00104 0.00000 0.23658 0.00000 0.27819 + 291 13F-3 0.00000 0.10500 0.00000 0.06711 0.00000 + 292 14F 0 0.00000 -0.18051 0.00000 -0.10372 0.00000 + 293 14F+1 -0.06249 0.00000 0.14475 0.00000 0.13894 + 294 14F-1 0.00000 0.43244 0.00000 0.25590 0.00000 + 295 14F+2 0.00000 0.10506 0.00000 -0.06423 0.00000 + 296 14F-2 0.19813 0.00000 0.11628 0.00000 0.11137 + 297 14F+3 0.14874 0.00000 0.00334 0.00000 -0.24309 + 298 14F-3 0.00000 0.01373 0.00000 0.22961 0.00000 + 299 6 H 1S 0.00000 -0.05387 0.00000 -0.01096 0.00000 + 300 2S 0.00000 1.04131 0.00000 0.03959 0.00000 + 301 3S 0.00000 -1.68576 0.00000 -1.29019 0.00000 + 302 4S 0.00000 -1.25459 0.00000 16.89567 0.00000 + 303 5S 0.00000 -0.00334 0.00000 -0.11076 0.00000 + 304 6PX 0.07103 0.00000 0.00720 0.00000 -0.07961 + 305 6PY 0.00000 0.08235 0.00000 -0.02386 0.00000 + 306 6PZ 0.00000 0.10822 0.00000 -0.08430 0.00000 + 307 7PX -0.16202 0.00000 -0.16552 0.00000 0.09333 + 308 7PY 0.00000 0.12383 0.00000 0.26056 0.00000 + 309 7PZ 0.00000 -0.17955 0.00000 0.29579 0.00000 + 310 8PX 0.05174 0.00000 -0.38725 0.00000 0.17907 + 311 8PY 0.00000 -0.93248 0.00000 0.23942 0.00000 + 312 8PZ 0.00000 -0.21365 0.00000 -0.52206 0.00000 + 313 9PX 0.10201 0.00000 -0.07079 0.00000 -0.08420 + 314 9PY 0.00000 -0.04651 0.00000 2.45336 0.00000 + 315 9PZ 0.00000 -0.62084 0.00000 1.93684 0.00000 + 316 10D 0 0.00000 0.01099 0.00000 -0.08070 0.00000 + 317 10D+1 0.04023 0.00000 0.05160 0.00000 -0.02145 + 318 10D-1 0.00000 0.10154 0.00000 -0.05479 0.00000 + 319 10D+2 0.00000 -0.06068 0.00000 -0.03298 0.00000 + 320 10D-2 0.03328 0.00000 -0.01594 0.00000 -0.01897 + 321 11D 0 0.00000 -0.39509 0.00000 0.13537 0.00000 + 322 11D+1 -0.14531 0.00000 0.00960 0.00000 -0.00575 + 323 11D-1 0.00000 -0.49706 0.00000 0.19364 0.00000 + 324 11D+2 0.00000 0.08279 0.00000 0.11698 0.00000 + 325 11D-2 -0.24770 0.00000 -0.27843 0.00000 0.01078 + 326 12D 0 0.00000 -0.40153 0.00000 0.45139 0.00000 + 327 12D+1 -0.15614 0.00000 -0.25526 0.00000 -0.11893 + 328 12D-1 0.00000 -0.34440 0.00000 0.16066 0.00000 + 329 12D+2 0.00000 0.07572 0.00000 0.36102 0.00000 + 330 12D-2 -0.11438 0.00000 -0.02606 0.00000 -0.16244 + 331 13F 0 0.00000 0.03935 0.00000 -0.15006 0.00000 + 332 13F+1 -0.05366 0.00000 -0.11692 0.00000 0.29967 + 333 13F-1 0.00000 0.04179 0.00000 -0.17738 0.00000 + 334 13F+2 0.00000 -0.05996 0.00000 -0.03812 0.00000 + 335 13F-2 0.22638 0.00000 0.21893 0.00000 -0.34458 + 336 13F+3 -0.00104 0.00000 0.23658 0.00000 -0.27819 + 337 13F-3 0.00000 -0.10500 0.00000 0.06711 0.00000 + 338 14F 0 0.00000 -0.18051 0.00000 0.10372 0.00000 + 339 14F+1 -0.06249 0.00000 0.14475 0.00000 -0.13894 + 340 14F-1 0.00000 -0.43244 0.00000 0.25590 0.00000 + 341 14F+2 0.00000 0.10506 0.00000 0.06423 0.00000 + 342 14F-2 -0.19813 0.00000 -0.11628 0.00000 0.11137 + 343 14F+3 0.14874 0.00000 0.00334 0.00000 0.24309 + 344 14F-3 0.00000 -0.01373 0.00000 0.22961 0.00000 + 256 257 258 259 260 + (B2U)--V (AG)--V (B1U)--V (AU)--V (AG)--V + Eigenvalues -- 6.79954 6.84912 6.88184 6.93844 6.97922 + 1 1 C 1S 0.00000 -0.00350 0.00273 0.00000 0.01726 + 2 2S 0.00000 0.00550 -0.02694 0.00000 0.05299 + 3 3S 0.00000 0.57543 1.71868 0.00000 -0.71943 + 4 4S 0.00000 3.29753 -17.93516 0.00000 4.56095 + 5 5S 0.00000 4.66014 -0.91921 0.00000 1.92294 + 6 6S 0.00000 0.13373 0.03509 0.00000 0.21715 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY -0.05412 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.26458 0.28030 0.00000 0.34693 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY -0.02277 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 -2.07568 -0.65018 0.00000 -0.37694 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY -2.81329 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 6.46372 23.54104 0.00000 1.23126 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY -3.64455 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 4.28886 6.03151 0.00000 1.75294 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY -0.15437 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.51083 0.66510 0.00000 0.15266 + 22 12D 0 0.00000 -0.25511 0.48758 0.00000 -0.03602 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.34579 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 -0.18263 -0.25302 0.00000 0.65580 + 26 12D-2 0.00000 0.00000 0.00000 0.26473 0.00000 + 27 13D 0 0.00000 1.36794 -1.48287 0.00000 -0.30576 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 -1.06122 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 1.03295 0.64947 0.00000 -1.48995 + 31 13D-2 0.00000 0.00000 0.00000 -0.71506 0.00000 + 32 14D 0 0.00000 -1.22331 -8.64088 0.00000 -1.04874 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.06796 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 -0.87705 -7.65408 0.00000 -0.19986 + 36 14D-2 0.00000 0.00000 0.00000 1.82970 0.00000 + 37 15D 0 0.00000 -0.84855 -1.01599 0.00000 -1.04436 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 -0.76471 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 -0.24844 -1.58205 0.00000 -0.45627 + 41 15D-2 0.00000 0.00000 0.00000 -0.64624 0.00000 + 42 16F 0 0.00000 0.08133 0.31575 0.00000 -0.12622 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 -0.15892 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 -0.14397 -0.47592 0.00000 -0.26094 + 46 16F-2 0.00000 0.00000 0.00000 0.02064 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.08145 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.59070 0.88740 0.00000 -0.37149 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.47013 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 -0.61627 1.47300 0.00000 -0.39481 + 53 17F-2 0.00000 0.00000 0.00000 -1.52124 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.40133 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.09370 1.86136 0.00000 0.86203 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 -0.29473 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 -0.76414 2.08589 0.00000 0.40911 + 60 18F-2 0.00000 0.00000 0.00000 -0.23852 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.35021 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.26279 -0.34607 0.00000 0.11698 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.03485 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 -0.37691 -0.52076 0.00000 -0.09159 + 67 19G-2 0.00000 0.00000 0.00000 -0.00950 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.33048 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 -0.07464 -0.39500 0.00000 0.26783 + 71 19G-4 0.00000 0.00000 0.00000 0.21830 0.00000 + 72 20G 0 0.00000 -0.86349 0.05450 0.00000 -0.31559 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.49793 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 -0.58739 -0.57771 0.00000 -0.00949 + 76 20G-2 0.00000 0.00000 0.00000 0.77922 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 -0.03222 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 -0.07447 0.13729 0.00000 -0.06173 + 80 20G-4 0.00000 0.00000 0.00000 -0.15252 0.00000 + 81 2 C 1S 0.00000 -0.00350 -0.00273 0.00000 0.01726 + 82 2S 0.00000 0.00550 0.02694 0.00000 0.05299 + 83 3S 0.00000 0.57543 -1.71868 0.00000 -0.71943 + 84 4S 0.00000 3.29753 17.93516 0.00000 4.56095 + 85 5S 0.00000 4.66014 0.91921 0.00000 1.92294 + 86 6S 0.00000 0.13373 -0.03509 0.00000 0.21715 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY -0.05412 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 -0.26458 0.28030 0.00000 -0.34693 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY -0.02277 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 2.07568 -0.65018 0.00000 0.37694 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY -2.81329 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 -6.46372 23.54104 0.00000 -1.23126 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY -3.64455 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 -4.28886 6.03151 0.00000 -1.75294 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY -0.15437 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 -0.51083 0.66510 0.00000 -0.15266 + 102 12D 0 0.00000 -0.25511 -0.48758 0.00000 -0.03602 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 -0.34579 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 -0.18263 0.25302 0.00000 0.65580 + 106 12D-2 0.00000 0.00000 0.00000 -0.26473 0.00000 + 107 13D 0 0.00000 1.36794 1.48287 0.00000 -0.30576 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 1.06122 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 1.03295 -0.64947 0.00000 -1.48995 + 111 13D-2 0.00000 0.00000 0.00000 0.71506 0.00000 + 112 14D 0 0.00000 -1.22331 8.64088 0.00000 -1.04874 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 -0.06796 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 -0.87705 7.65408 0.00000 -0.19986 + 116 14D-2 0.00000 0.00000 0.00000 -1.82970 0.00000 + 117 15D 0 0.00000 -0.84855 1.01599 0.00000 -1.04436 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.76471 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 -0.24844 1.58205 0.00000 -0.45627 + 121 15D-2 0.00000 0.00000 0.00000 0.64624 0.00000 + 122 16F 0 0.00000 -0.08133 0.31575 0.00000 0.12622 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 -0.15892 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.14397 -0.47592 0.00000 0.26094 + 126 16F-2 0.00000 0.00000 0.00000 0.02064 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.08145 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.59070 0.88740 0.00000 0.37149 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.47013 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.61627 1.47300 0.00000 0.39481 + 133 17F-2 0.00000 0.00000 0.00000 -1.52124 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.40133 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.09370 1.86136 0.00000 -0.86203 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -0.29473 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.76414 2.08589 0.00000 -0.40911 + 140 18F-2 0.00000 0.00000 0.00000 -0.23852 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.35021 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.26279 0.34607 0.00000 0.11698 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 -0.03485 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 -0.37691 0.52076 0.00000 -0.09159 + 147 19G-2 0.00000 0.00000 0.00000 0.00950 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 -0.33048 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 -0.07464 0.39500 0.00000 0.26783 + 151 19G-4 0.00000 0.00000 0.00000 -0.21830 0.00000 + 152 20G 0 0.00000 -0.86349 -0.05450 0.00000 -0.31559 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 -0.49793 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 -0.58739 0.57771 0.00000 -0.00949 + 156 20G-2 0.00000 0.00000 0.00000 -0.77922 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.03222 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 -0.07447 -0.13729 0.00000 -0.06173 + 160 20G-4 0.00000 0.00000 0.00000 0.15252 0.00000 + 161 3 H 1S 0.00413 0.07931 0.05896 0.00000 -0.05937 + 162 2S 0.68259 -1.00379 0.33303 0.00000 -0.81002 + 163 3S 2.47771 -2.34748 -8.38065 0.00000 -1.31807 + 164 4S 3.71293 -1.45915 -3.50156 0.00000 -1.03859 + 165 5S 0.16134 -0.04968 -0.39754 0.00000 -0.03250 + 166 6PX 0.00000 0.00000 0.00000 0.02871 0.00000 + 167 6PY 0.04940 -0.01825 -0.08743 0.00000 -0.06403 + 168 6PZ -0.04688 -0.07170 0.00214 0.00000 -0.06535 + 169 7PX 0.00000 0.00000 0.00000 0.27192 0.00000 + 170 7PY -0.34632 0.53183 0.27323 0.00000 0.56835 + 171 7PZ -0.52182 -0.67004 -0.59405 0.00000 0.45059 + 172 8PX 0.00000 0.00000 0.00000 0.17187 0.00000 + 173 8PY -0.17156 0.70530 1.83414 0.00000 0.29680 + 174 8PZ -0.95453 -1.29819 2.73688 0.00000 0.54581 + 175 9PX 0.00000 0.00000 0.00000 0.60653 0.00000 + 176 9PY -0.50921 0.13404 -0.12739 0.00000 -0.42290 + 177 9PZ -0.13876 -0.15571 0.11022 0.00000 0.49453 + 178 10D 0 -0.02555 -0.03092 -0.07262 0.00000 0.04480 + 179 10D+1 0.00000 0.00000 0.00000 0.01423 0.00000 + 180 10D-1 0.08843 -0.00703 0.02742 0.00000 -0.10902 + 181 10D+2 -0.04019 -0.00554 -0.02198 0.00000 0.06348 + 182 10D-2 0.00000 0.00000 0.00000 -0.02443 0.00000 + 183 11D 0 0.12122 0.83693 0.41144 0.00000 -0.17006 + 184 11D+1 0.00000 0.00000 0.00000 -0.34701 0.00000 + 185 11D-1 0.21094 0.55625 0.28174 0.00000 -0.19121 + 186 11D+2 0.05542 0.18633 0.23213 0.00000 -0.07229 + 187 11D-2 0.00000 0.00000 0.00000 -0.38749 0.00000 + 188 12D 0 0.18359 0.45390 0.09249 0.00000 -0.36568 + 189 12D+1 0.00000 0.00000 0.00000 -0.13549 0.00000 + 190 12D-1 -0.11252 0.17378 0.43904 0.00000 0.22117 + 191 12D+2 0.03564 0.06905 -0.05540 0.00000 -0.24615 + 192 12D-2 0.00000 0.00000 0.00000 -0.35967 0.00000 + 193 13F 0 0.37808 0.25354 0.02178 0.00000 -0.13572 + 194 13F+1 0.00000 0.00000 0.00000 -0.37109 0.00000 + 195 13F-1 -0.26628 -0.34221 -0.10276 0.00000 -0.04554 + 196 13F+2 -0.09452 -0.14341 0.02825 0.00000 -0.29920 + 197 13F-2 0.00000 0.00000 0.00000 0.33367 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.22074 0.00000 + 199 13F-3 0.17864 0.15169 0.03067 0.00000 -0.09910 + 200 14F 0 -0.17037 -0.17074 -0.13878 0.00000 0.17240 + 201 14F+1 0.00000 0.00000 0.00000 0.17535 0.00000 + 202 14F-1 0.16120 -0.18966 -0.34786 0.00000 0.09299 + 203 14F+2 -0.01406 0.08732 0.24119 0.00000 0.16279 + 204 14F-2 0.00000 0.00000 0.00000 0.11577 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 -0.30721 0.00000 + 206 14F-3 -0.06840 -0.09340 -0.00063 0.00000 0.18388 + 207 4 H 1S -0.00413 0.07931 0.05896 0.00000 -0.05937 + 208 2S -0.68259 -1.00379 0.33303 0.00000 -0.81002 + 209 3S -2.47771 -2.34748 -8.38065 0.00000 -1.31807 + 210 4S -3.71293 -1.45915 -3.50156 0.00000 -1.03859 + 211 5S -0.16134 -0.04968 -0.39754 0.00000 -0.03250 + 212 6PX 0.00000 0.00000 0.00000 -0.02871 0.00000 + 213 6PY 0.04940 0.01825 0.08743 0.00000 0.06403 + 214 6PZ 0.04688 -0.07170 0.00214 0.00000 -0.06535 + 215 7PX 0.00000 0.00000 0.00000 -0.27192 0.00000 + 216 7PY -0.34632 -0.53183 -0.27323 0.00000 -0.56835 + 217 7PZ 0.52182 -0.67004 -0.59405 0.00000 0.45059 + 218 8PX 0.00000 0.00000 0.00000 -0.17187 0.00000 + 219 8PY -0.17156 -0.70530 -1.83414 0.00000 -0.29680 + 220 8PZ 0.95453 -1.29819 2.73688 0.00000 0.54581 + 221 9PX 0.00000 0.00000 0.00000 -0.60653 0.00000 + 222 9PY -0.50921 -0.13404 0.12739 0.00000 0.42290 + 223 9PZ 0.13876 -0.15571 0.11022 0.00000 0.49453 + 224 10D 0 0.02555 -0.03092 -0.07262 0.00000 0.04480 + 225 10D+1 0.00000 0.00000 0.00000 -0.01423 0.00000 + 226 10D-1 0.08843 0.00703 -0.02742 0.00000 0.10902 + 227 10D+2 0.04019 -0.00554 -0.02198 0.00000 0.06348 + 228 10D-2 0.00000 0.00000 0.00000 -0.02443 0.00000 + 229 11D 0 -0.12122 0.83693 0.41144 0.00000 -0.17006 + 230 11D+1 0.00000 0.00000 0.00000 0.34701 0.00000 + 231 11D-1 0.21094 -0.55625 -0.28174 0.00000 0.19121 + 232 11D+2 -0.05542 0.18633 0.23213 0.00000 -0.07229 + 233 11D-2 0.00000 0.00000 0.00000 -0.38749 0.00000 + 234 12D 0 -0.18359 0.45390 0.09249 0.00000 -0.36568 + 235 12D+1 0.00000 0.00000 0.00000 0.13549 0.00000 + 236 12D-1 -0.11252 -0.17378 -0.43904 0.00000 -0.22117 + 237 12D+2 -0.03564 0.06905 -0.05540 0.00000 -0.24615 + 238 12D-2 0.00000 0.00000 0.00000 -0.35967 0.00000 + 239 13F 0 -0.37808 0.25354 0.02178 0.00000 -0.13572 + 240 13F+1 0.00000 0.00000 0.00000 0.37109 0.00000 + 241 13F-1 -0.26628 0.34221 0.10276 0.00000 0.04554 + 242 13F+2 0.09452 -0.14341 0.02825 0.00000 -0.29920 + 243 13F-2 0.00000 0.00000 0.00000 0.33367 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 -0.22074 0.00000 + 245 13F-3 0.17864 -0.15169 -0.03067 0.00000 0.09910 + 246 14F 0 0.17037 -0.17074 -0.13878 0.00000 0.17240 + 247 14F+1 0.00000 0.00000 0.00000 -0.17535 0.00000 + 248 14F-1 0.16120 0.18966 0.34786 0.00000 -0.09299 + 249 14F+2 0.01406 0.08732 0.24119 0.00000 0.16279 + 250 14F-2 0.00000 0.00000 0.00000 0.11577 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.30721 0.00000 + 252 14F-3 -0.06840 0.09340 0.00063 0.00000 -0.18388 + 253 5 H 1S 0.00413 0.07931 -0.05896 0.00000 -0.05937 + 254 2S 0.68259 -1.00379 -0.33303 0.00000 -0.81002 + 255 3S 2.47771 -2.34748 8.38065 0.00000 -1.31807 + 256 4S 3.71293 -1.45915 3.50156 0.00000 -1.03859 + 257 5S 0.16134 -0.04968 0.39754 0.00000 -0.03250 + 258 6PX 0.00000 0.00000 0.00000 -0.02871 0.00000 + 259 6PY 0.04940 -0.01825 0.08743 0.00000 -0.06403 + 260 6PZ 0.04688 0.07170 0.00214 0.00000 0.06535 + 261 7PX 0.00000 0.00000 0.00000 -0.27192 0.00000 + 262 7PY -0.34632 0.53183 -0.27323 0.00000 0.56835 + 263 7PZ 0.52182 0.67004 -0.59405 0.00000 -0.45059 + 264 8PX 0.00000 0.00000 0.00000 -0.17187 0.00000 + 265 8PY -0.17156 0.70530 -1.83414 0.00000 0.29680 + 266 8PZ 0.95453 1.29819 2.73688 0.00000 -0.54581 + 267 9PX 0.00000 0.00000 0.00000 -0.60653 0.00000 + 268 9PY -0.50921 0.13404 0.12739 0.00000 -0.42290 + 269 9PZ 0.13876 0.15571 0.11022 0.00000 -0.49453 + 270 10D 0 -0.02555 -0.03092 0.07262 0.00000 0.04480 + 271 10D+1 0.00000 0.00000 0.00000 0.01423 0.00000 + 272 10D-1 -0.08843 0.00703 0.02742 0.00000 0.10902 + 273 10D+2 -0.04019 -0.00554 0.02198 0.00000 0.06348 + 274 10D-2 0.00000 0.00000 0.00000 0.02443 0.00000 + 275 11D 0 0.12122 0.83693 -0.41144 0.00000 -0.17006 + 276 11D+1 0.00000 0.00000 0.00000 -0.34701 0.00000 + 277 11D-1 -0.21094 -0.55625 0.28174 0.00000 0.19121 + 278 11D+2 0.05542 0.18633 -0.23213 0.00000 -0.07229 + 279 11D-2 0.00000 0.00000 0.00000 0.38749 0.00000 + 280 12D 0 0.18359 0.45390 -0.09249 0.00000 -0.36568 + 281 12D+1 0.00000 0.00000 0.00000 -0.13549 0.00000 + 282 12D-1 0.11252 -0.17378 0.43904 0.00000 -0.22117 + 283 12D+2 0.03564 0.06905 0.05540 0.00000 -0.24615 + 284 12D-2 0.00000 0.00000 0.00000 0.35967 0.00000 + 285 13F 0 -0.37808 -0.25354 0.02178 0.00000 0.13572 + 286 13F+1 0.00000 0.00000 0.00000 0.37109 0.00000 + 287 13F-1 -0.26628 -0.34221 0.10276 0.00000 -0.04554 + 288 13F+2 0.09452 0.14341 0.02825 0.00000 0.29920 + 289 13F-2 0.00000 0.00000 0.00000 0.33367 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 -0.22074 0.00000 + 291 13F-3 0.17864 0.15169 -0.03067 0.00000 -0.09910 + 292 14F 0 0.17037 0.17074 -0.13878 0.00000 -0.17240 + 293 14F+1 0.00000 0.00000 0.00000 -0.17535 0.00000 + 294 14F-1 0.16120 -0.18966 0.34786 0.00000 0.09299 + 295 14F+2 0.01406 -0.08732 0.24119 0.00000 -0.16279 + 296 14F-2 0.00000 0.00000 0.00000 0.11577 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.30721 0.00000 + 298 14F-3 -0.06840 -0.09340 0.00063 0.00000 0.18388 + 299 6 H 1S -0.00413 0.07931 -0.05896 0.00000 -0.05937 + 300 2S -0.68259 -1.00379 -0.33303 0.00000 -0.81002 + 301 3S -2.47771 -2.34748 8.38065 0.00000 -1.31807 + 302 4S -3.71293 -1.45915 3.50156 0.00000 -1.03859 + 303 5S -0.16134 -0.04968 0.39754 0.00000 -0.03250 + 304 6PX 0.00000 0.00000 0.00000 0.02871 0.00000 + 305 6PY 0.04940 0.01825 -0.08743 0.00000 0.06403 + 306 6PZ -0.04688 0.07170 0.00214 0.00000 0.06535 + 307 7PX 0.00000 0.00000 0.00000 0.27192 0.00000 + 308 7PY -0.34632 -0.53183 0.27323 0.00000 -0.56835 + 309 7PZ -0.52182 0.67004 -0.59405 0.00000 -0.45059 + 310 8PX 0.00000 0.00000 0.00000 0.17187 0.00000 + 311 8PY -0.17156 -0.70530 1.83414 0.00000 -0.29680 + 312 8PZ -0.95453 1.29819 2.73688 0.00000 -0.54581 + 313 9PX 0.00000 0.00000 0.00000 0.60653 0.00000 + 314 9PY -0.50921 -0.13404 -0.12739 0.00000 0.42290 + 315 9PZ -0.13876 0.15571 0.11022 0.00000 -0.49453 + 316 10D 0 0.02555 -0.03092 0.07262 0.00000 0.04480 + 317 10D+1 0.00000 0.00000 0.00000 -0.01423 0.00000 + 318 10D-1 -0.08843 -0.00703 -0.02742 0.00000 -0.10902 + 319 10D+2 0.04019 -0.00554 0.02198 0.00000 0.06348 + 320 10D-2 0.00000 0.00000 0.00000 0.02443 0.00000 + 321 11D 0 -0.12122 0.83693 -0.41144 0.00000 -0.17006 + 322 11D+1 0.00000 0.00000 0.00000 0.34701 0.00000 + 323 11D-1 -0.21094 0.55625 -0.28174 0.00000 -0.19121 + 324 11D+2 -0.05542 0.18633 -0.23213 0.00000 -0.07229 + 325 11D-2 0.00000 0.00000 0.00000 0.38749 0.00000 + 326 12D 0 -0.18359 0.45390 -0.09249 0.00000 -0.36568 + 327 12D+1 0.00000 0.00000 0.00000 0.13549 0.00000 + 328 12D-1 0.11252 0.17378 -0.43904 0.00000 0.22117 + 329 12D+2 -0.03564 0.06905 0.05540 0.00000 -0.24615 + 330 12D-2 0.00000 0.00000 0.00000 0.35967 0.00000 + 331 13F 0 0.37808 -0.25354 0.02178 0.00000 0.13572 + 332 13F+1 0.00000 0.00000 0.00000 -0.37109 0.00000 + 333 13F-1 -0.26628 0.34221 -0.10276 0.00000 0.04554 + 334 13F+2 -0.09452 0.14341 0.02825 0.00000 0.29920 + 335 13F-2 0.00000 0.00000 0.00000 0.33367 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.22074 0.00000 + 337 13F-3 0.17864 -0.15169 0.03067 0.00000 0.09910 + 338 14F 0 -0.17037 0.17074 -0.13878 0.00000 -0.17240 + 339 14F+1 0.00000 0.00000 0.00000 0.17535 0.00000 + 340 14F-1 0.16120 0.18966 -0.34786 0.00000 -0.09299 + 341 14F+2 -0.01406 -0.08732 0.24119 0.00000 -0.16279 + 342 14F-2 0.00000 0.00000 0.00000 0.11577 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 -0.30721 0.00000 + 344 14F-3 -0.06840 0.09340 -0.00063 0.00000 -0.18388 + 261 262 263 264 265 + (B3G)--V (B2G)--V (B3U)--V (B2U)--V (AG)--V + Eigenvalues -- 6.99635 7.00469 7.05722 7.07852 7.11349 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00620 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.05809 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.13037 + 4 4S 0.00000 0.00000 0.00000 0.00000 8.59574 + 5 5S 0.00000 0.00000 0.00000 0.00000 3.65968 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.13113 + 7 7PX 0.00000 0.19639 0.09369 0.00000 0.00000 + 8 7PY -0.22842 0.00000 0.00000 0.08952 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.43048 + 10 8PX 0.00000 -0.32137 -0.53022 0.00000 0.00000 + 11 8PY 0.18049 0.00000 0.00000 -0.78221 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.99543 + 13 9PX 0.00000 -1.34400 1.84017 0.00000 0.00000 + 14 9PY -3.17794 0.00000 0.00000 8.43435 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 6.66346 + 16 10PX 0.00000 0.34166 0.79613 0.00000 0.00000 + 17 10PY 10.91940 0.00000 0.00000 8.65788 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 3.69388 + 19 11PX 0.00000 0.05710 0.03150 0.00000 0.00000 + 20 11PY 0.05451 0.00000 0.00000 0.35627 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.38088 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.10334 + 23 12D+1 0.00000 -0.02938 -0.35715 0.00000 0.00000 + 24 12D-1 0.26033 0.00000 0.00000 0.11854 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00303 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.90734 + 28 13D+1 0.00000 -0.10446 1.53105 0.00000 0.00000 + 29 13D-1 -1.21945 0.00000 0.00000 -0.33271 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.20760 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -2.62040 + 33 14D+1 0.00000 2.33158 -0.59311 0.00000 0.00000 + 34 14D-1 3.75395 0.00000 0.00000 5.71736 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.98568 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.48846 + 38 15D+1 0.00000 -0.12221 -0.02712 0.00000 0.00000 + 39 15D-1 0.40611 0.00000 0.00000 2.59756 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.05217 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.07677 + 43 16F+1 0.00000 -0.02679 -0.26664 0.00000 0.00000 + 44 16F-1 -0.06086 0.00000 0.00000 -0.03429 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.42368 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 -0.06001 -0.05635 0.00000 0.00000 + 48 16F-3 -0.01604 0.00000 0.00000 -0.29394 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 1.08235 + 50 17F+1 0.00000 -0.19831 0.85198 0.00000 0.00000 + 51 17F-1 0.38440 0.00000 0.00000 -0.58121 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.04468 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.35559 -0.69652 0.00000 0.00000 + 55 17F-3 0.50098 0.00000 0.00000 -0.41655 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.26547 + 57 18F+1 0.00000 -0.22571 0.51134 0.00000 0.00000 + 58 18F-1 1.81740 0.00000 0.00000 1.21929 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.13237 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -1.07159 -0.16050 0.00000 0.00000 + 62 18F-3 -0.41069 0.00000 0.00000 0.00251 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.19106 + 64 19G+1 0.00000 0.05720 -0.22615 0.00000 0.00000 + 65 19G-1 0.31970 0.00000 0.00000 -0.46130 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.60438 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.47427 -0.41030 0.00000 0.00000 + 69 19G-3 0.23650 0.00000 0.00000 -0.21279 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.29592 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.18195 + 73 20G+1 0.00000 -0.25955 -0.51628 0.00000 0.00000 + 74 20G-1 -0.56254 0.00000 0.00000 0.48272 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.29482 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 -1.30782 -0.11667 0.00000 0.00000 + 78 20G-3 -0.92721 0.00000 0.00000 -0.07168 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.08599 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00620 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.05809 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.13037 + 84 4S 0.00000 0.00000 0.00000 0.00000 8.59574 + 85 5S 0.00000 0.00000 0.00000 0.00000 3.65968 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.13113 + 87 7PX 0.00000 -0.19639 0.09369 0.00000 0.00000 + 88 7PY 0.22842 0.00000 0.00000 0.08952 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 -0.43048 + 90 8PX 0.00000 0.32137 -0.53022 0.00000 0.00000 + 91 8PY -0.18049 0.00000 0.00000 -0.78221 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 1.99543 + 93 9PX 0.00000 1.34400 1.84017 0.00000 0.00000 + 94 9PY 3.17794 0.00000 0.00000 8.43435 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 -6.66346 + 96 10PX 0.00000 -0.34166 0.79613 0.00000 0.00000 + 97 10PY -10.91940 0.00000 0.00000 8.65788 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 -3.69388 + 99 11PX 0.00000 -0.05710 0.03150 0.00000 0.00000 + 100 11PY -0.05451 0.00000 0.00000 0.35627 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -0.38088 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 -0.10334 + 103 12D+1 0.00000 -0.02938 0.35715 0.00000 0.00000 + 104 12D-1 0.26033 0.00000 0.00000 -0.11854 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00303 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.90734 + 108 13D+1 0.00000 -0.10446 -1.53105 0.00000 0.00000 + 109 13D-1 -1.21945 0.00000 0.00000 0.33271 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.20760 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 -2.62040 + 113 14D+1 0.00000 2.33158 0.59311 0.00000 0.00000 + 114 14D-1 3.75395 0.00000 0.00000 -5.71736 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -0.98568 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 -0.48846 + 118 15D+1 0.00000 -0.12221 0.02712 0.00000 0.00000 + 119 15D-1 0.40611 0.00000 0.00000 -2.59756 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.05217 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.07677 + 123 16F+1 0.00000 0.02679 -0.26664 0.00000 0.00000 + 124 16F-1 0.06086 0.00000 0.00000 -0.03429 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.42368 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.06001 -0.05635 0.00000 0.00000 + 128 16F-3 0.01604 0.00000 0.00000 -0.29394 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 -1.08235 + 130 17F+1 0.00000 0.19831 0.85198 0.00000 0.00000 + 131 17F-1 -0.38440 0.00000 0.00000 -0.58121 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.04468 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.35559 -0.69652 0.00000 0.00000 + 135 17F-3 -0.50098 0.00000 0.00000 -0.41655 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 -0.26547 + 137 18F+1 0.00000 0.22571 0.51134 0.00000 0.00000 + 138 18F-1 -1.81740 0.00000 0.00000 1.21929 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.13237 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 1.07159 -0.16050 0.00000 0.00000 + 142 18F-3 0.41069 0.00000 0.00000 0.00251 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 -0.19106 + 144 19G+1 0.00000 0.05720 0.22615 0.00000 0.00000 + 145 19G-1 0.31970 0.00000 0.00000 0.46130 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 -0.60438 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.47427 0.41030 0.00000 0.00000 + 149 19G-3 0.23650 0.00000 0.00000 0.21279 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 -0.29592 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 -0.18195 + 153 20G+1 0.00000 -0.25955 0.51628 0.00000 0.00000 + 154 20G-1 -0.56254 0.00000 0.00000 -0.48272 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.29482 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 -1.30782 0.11667 0.00000 0.00000 + 158 20G-3 -0.92721 0.00000 0.00000 0.07168 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.08599 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.06928 0.00000 0.00000 0.05355 0.03689 + 162 2S -0.27459 0.00000 0.00000 -0.76284 -0.12727 + 163 3S -0.23685 0.00000 0.00000 -8.58515 -4.40351 + 164 4S -8.93191 0.00000 0.00000 -8.11026 -1.33237 + 165 5S -0.12561 0.00000 0.00000 -0.33881 -0.04484 + 166 6PX 0.00000 -0.08229 -0.01354 0.00000 0.00000 + 167 6PY -0.06895 0.00000 0.00000 -0.14470 -0.11738 + 168 6PZ -0.01506 0.00000 0.00000 -0.12145 -0.05400 + 169 7PX 0.00000 -0.08381 -0.52664 0.00000 0.00000 + 170 7PY -0.26133 0.00000 0.00000 0.27231 0.57003 + 171 7PZ -0.25340 0.00000 0.00000 0.63780 -0.19593 + 172 8PX 0.00000 -1.13820 -1.07684 0.00000 0.00000 + 173 8PY -0.62925 0.00000 0.00000 1.58676 1.51123 + 174 8PZ -2.24987 0.00000 0.00000 0.16380 0.35859 + 175 9PX 0.00000 0.04091 -0.29338 0.00000 0.00000 + 176 9PY 1.19810 0.00000 0.00000 0.96421 0.30286 + 177 9PZ 1.09774 0.00000 0.00000 -0.30869 -0.19203 + 178 10D 0 0.01840 0.00000 0.00000 0.05058 -0.04774 + 179 10D+1 0.00000 -0.02084 -0.02471 0.00000 0.00000 + 180 10D-1 0.06334 0.00000 0.00000 0.04451 -0.00074 + 181 10D+2 -0.05998 0.00000 0.00000 0.04384 0.00660 + 182 10D-2 0.00000 0.03235 0.00154 0.00000 0.00000 + 183 11D 0 0.18710 0.00000 0.00000 -0.39114 0.58500 + 184 11D+1 0.00000 -0.17052 0.33789 0.00000 0.00000 + 185 11D-1 0.13143 0.00000 0.00000 -0.09558 0.33799 + 186 11D+2 -0.07918 0.00000 0.00000 -0.31039 0.38649 + 187 11D-2 0.00000 -0.10329 0.62721 0.00000 0.00000 + 188 12D 0 -0.16834 0.00000 0.00000 0.10637 0.32626 + 189 12D+1 0.00000 0.00102 0.27791 0.00000 0.00000 + 190 12D-1 -0.05116 0.00000 0.00000 -0.07499 0.14368 + 191 12D+2 -0.20407 0.00000 0.00000 -0.66009 0.04612 + 192 12D-2 0.00000 -0.26766 0.26655 0.00000 0.00000 + 193 13F 0 -0.10017 0.00000 0.00000 0.14410 -0.14474 + 194 13F+1 0.00000 0.38971 0.48760 0.00000 0.00000 + 195 13F-1 0.01333 0.00000 0.00000 0.01042 0.06332 + 196 13F+2 0.50635 0.00000 0.00000 0.26723 0.22451 + 197 13F-2 0.00000 -0.27253 -0.13730 0.00000 0.00000 + 198 13F+3 0.00000 -0.16530 0.09510 0.00000 0.00000 + 199 13F-3 -0.17075 0.00000 0.00000 -0.23124 -0.16616 + 200 14F 0 0.00324 0.00000 0.00000 -0.05094 0.05274 + 201 14F+1 0.00000 -0.06018 -0.20185 0.00000 0.00000 + 202 14F-1 0.18106 0.00000 0.00000 0.21258 -0.34131 + 203 14F+2 -0.46139 0.00000 0.00000 -0.09278 0.08877 + 204 14F-2 0.00000 0.24348 -0.11293 0.00000 0.00000 + 205 14F+3 0.00000 -0.21018 0.11440 0.00000 0.00000 + 206 14F-3 0.04932 0.00000 0.00000 0.41128 0.05837 + 207 4 H 1S 0.06928 0.00000 0.00000 -0.05355 0.03689 + 208 2S 0.27459 0.00000 0.00000 0.76284 -0.12727 + 209 3S 0.23685 0.00000 0.00000 8.58515 -4.40351 + 210 4S 8.93191 0.00000 0.00000 8.11026 -1.33237 + 211 5S 0.12561 0.00000 0.00000 0.33881 -0.04484 + 212 6PX 0.00000 -0.08229 -0.01354 0.00000 0.00000 + 213 6PY -0.06895 0.00000 0.00000 -0.14470 0.11738 + 214 6PZ 0.01506 0.00000 0.00000 0.12145 -0.05400 + 215 7PX 0.00000 -0.08381 -0.52664 0.00000 0.00000 + 216 7PY -0.26133 0.00000 0.00000 0.27231 -0.57003 + 217 7PZ 0.25340 0.00000 0.00000 -0.63780 -0.19593 + 218 8PX 0.00000 -1.13820 -1.07684 0.00000 0.00000 + 219 8PY -0.62925 0.00000 0.00000 1.58676 -1.51123 + 220 8PZ 2.24987 0.00000 0.00000 -0.16380 0.35859 + 221 9PX 0.00000 0.04091 -0.29338 0.00000 0.00000 + 222 9PY 1.19810 0.00000 0.00000 0.96421 -0.30286 + 223 9PZ -1.09774 0.00000 0.00000 0.30869 -0.19203 + 224 10D 0 -0.01840 0.00000 0.00000 -0.05058 -0.04774 + 225 10D+1 0.00000 -0.02084 -0.02471 0.00000 0.00000 + 226 10D-1 0.06334 0.00000 0.00000 0.04451 0.00074 + 227 10D+2 0.05998 0.00000 0.00000 -0.04384 0.00660 + 228 10D-2 0.00000 -0.03235 -0.00154 0.00000 0.00000 + 229 11D 0 -0.18710 0.00000 0.00000 0.39114 0.58500 + 230 11D+1 0.00000 -0.17052 0.33789 0.00000 0.00000 + 231 11D-1 0.13143 0.00000 0.00000 -0.09558 -0.33799 + 232 11D+2 0.07918 0.00000 0.00000 0.31039 0.38649 + 233 11D-2 0.00000 0.10329 -0.62721 0.00000 0.00000 + 234 12D 0 0.16834 0.00000 0.00000 -0.10637 0.32626 + 235 12D+1 0.00000 0.00102 0.27791 0.00000 0.00000 + 236 12D-1 -0.05116 0.00000 0.00000 -0.07499 -0.14368 + 237 12D+2 0.20407 0.00000 0.00000 0.66009 0.04612 + 238 12D-2 0.00000 0.26766 -0.26655 0.00000 0.00000 + 239 13F 0 0.10017 0.00000 0.00000 -0.14410 -0.14474 + 240 13F+1 0.00000 0.38971 0.48760 0.00000 0.00000 + 241 13F-1 0.01333 0.00000 0.00000 0.01042 -0.06332 + 242 13F+2 -0.50635 0.00000 0.00000 -0.26723 0.22451 + 243 13F-2 0.00000 0.27253 0.13730 0.00000 0.00000 + 244 13F+3 0.00000 -0.16530 0.09510 0.00000 0.00000 + 245 13F-3 -0.17075 0.00000 0.00000 -0.23124 0.16616 + 246 14F 0 -0.00324 0.00000 0.00000 0.05094 0.05274 + 247 14F+1 0.00000 -0.06018 -0.20185 0.00000 0.00000 + 248 14F-1 0.18106 0.00000 0.00000 0.21258 0.34131 + 249 14F+2 0.46139 0.00000 0.00000 0.09278 0.08877 + 250 14F-2 0.00000 -0.24348 0.11293 0.00000 0.00000 + 251 14F+3 0.00000 -0.21018 0.11440 0.00000 0.00000 + 252 14F-3 0.04932 0.00000 0.00000 0.41128 -0.05837 + 253 5 H 1S 0.06928 0.00000 0.00000 0.05355 0.03689 + 254 2S 0.27459 0.00000 0.00000 -0.76284 -0.12727 + 255 3S 0.23685 0.00000 0.00000 -8.58515 -4.40351 + 256 4S 8.93191 0.00000 0.00000 -8.11026 -1.33237 + 257 5S 0.12561 0.00000 0.00000 -0.33881 -0.04484 + 258 6PX 0.00000 0.08229 -0.01354 0.00000 0.00000 + 259 6PY 0.06895 0.00000 0.00000 -0.14470 -0.11738 + 260 6PZ -0.01506 0.00000 0.00000 0.12145 0.05400 + 261 7PX 0.00000 0.08381 -0.52664 0.00000 0.00000 + 262 7PY 0.26133 0.00000 0.00000 0.27231 0.57003 + 263 7PZ -0.25340 0.00000 0.00000 -0.63780 0.19593 + 264 8PX 0.00000 1.13820 -1.07684 0.00000 0.00000 + 265 8PY 0.62925 0.00000 0.00000 1.58676 1.51123 + 266 8PZ -2.24987 0.00000 0.00000 -0.16380 -0.35859 + 267 9PX 0.00000 -0.04091 -0.29338 0.00000 0.00000 + 268 9PY -1.19810 0.00000 0.00000 0.96421 0.30286 + 269 9PZ 1.09774 0.00000 0.00000 0.30869 0.19203 + 270 10D 0 -0.01840 0.00000 0.00000 0.05058 -0.04774 + 271 10D+1 0.00000 -0.02084 0.02471 0.00000 0.00000 + 272 10D-1 0.06334 0.00000 0.00000 -0.04451 0.00074 + 273 10D+2 0.05998 0.00000 0.00000 0.04384 0.00660 + 274 10D-2 0.00000 -0.03235 0.00154 0.00000 0.00000 + 275 11D 0 -0.18710 0.00000 0.00000 -0.39114 0.58500 + 276 11D+1 0.00000 -0.17052 -0.33789 0.00000 0.00000 + 277 11D-1 0.13143 0.00000 0.00000 0.09558 -0.33799 + 278 11D+2 0.07918 0.00000 0.00000 -0.31039 0.38649 + 279 11D-2 0.00000 0.10329 0.62721 0.00000 0.00000 + 280 12D 0 0.16834 0.00000 0.00000 0.10637 0.32626 + 281 12D+1 0.00000 0.00102 -0.27791 0.00000 0.00000 + 282 12D-1 -0.05116 0.00000 0.00000 0.07499 -0.14368 + 283 12D+2 0.20407 0.00000 0.00000 -0.66009 0.04612 + 284 12D-2 0.00000 0.26766 0.26655 0.00000 0.00000 + 285 13F 0 -0.10017 0.00000 0.00000 -0.14410 0.14474 + 286 13F+1 0.00000 -0.38971 0.48760 0.00000 0.00000 + 287 13F-1 -0.01333 0.00000 0.00000 0.01042 0.06332 + 288 13F+2 0.50635 0.00000 0.00000 -0.26723 -0.22451 + 289 13F-2 0.00000 -0.27253 0.13730 0.00000 0.00000 + 290 13F+3 0.00000 0.16530 0.09510 0.00000 0.00000 + 291 13F-3 0.17075 0.00000 0.00000 -0.23124 -0.16616 + 292 14F 0 0.00324 0.00000 0.00000 0.05094 -0.05274 + 293 14F+1 0.00000 0.06018 -0.20185 0.00000 0.00000 + 294 14F-1 -0.18106 0.00000 0.00000 0.21258 -0.34131 + 295 14F+2 -0.46139 0.00000 0.00000 0.09278 -0.08877 + 296 14F-2 0.00000 0.24348 0.11293 0.00000 0.00000 + 297 14F+3 0.00000 0.21018 0.11440 0.00000 0.00000 + 298 14F-3 -0.04932 0.00000 0.00000 0.41128 0.05837 + 299 6 H 1S -0.06928 0.00000 0.00000 -0.05355 0.03689 + 300 2S -0.27459 0.00000 0.00000 0.76284 -0.12727 + 301 3S -0.23685 0.00000 0.00000 8.58515 -4.40351 + 302 4S -8.93191 0.00000 0.00000 8.11026 -1.33237 + 303 5S -0.12561 0.00000 0.00000 0.33881 -0.04484 + 304 6PX 0.00000 0.08229 -0.01354 0.00000 0.00000 + 305 6PY 0.06895 0.00000 0.00000 -0.14470 0.11738 + 306 6PZ 0.01506 0.00000 0.00000 -0.12145 0.05400 + 307 7PX 0.00000 0.08381 -0.52664 0.00000 0.00000 + 308 7PY 0.26133 0.00000 0.00000 0.27231 -0.57003 + 309 7PZ 0.25340 0.00000 0.00000 0.63780 0.19593 + 310 8PX 0.00000 1.13820 -1.07684 0.00000 0.00000 + 311 8PY 0.62925 0.00000 0.00000 1.58676 -1.51123 + 312 8PZ 2.24987 0.00000 0.00000 0.16380 -0.35859 + 313 9PX 0.00000 -0.04091 -0.29338 0.00000 0.00000 + 314 9PY -1.19810 0.00000 0.00000 0.96421 -0.30286 + 315 9PZ -1.09774 0.00000 0.00000 -0.30869 0.19203 + 316 10D 0 0.01840 0.00000 0.00000 -0.05058 -0.04774 + 317 10D+1 0.00000 -0.02084 0.02471 0.00000 0.00000 + 318 10D-1 0.06334 0.00000 0.00000 -0.04451 -0.00074 + 319 10D+2 -0.05998 0.00000 0.00000 -0.04384 0.00660 + 320 10D-2 0.00000 0.03235 -0.00154 0.00000 0.00000 + 321 11D 0 0.18710 0.00000 0.00000 0.39114 0.58500 + 322 11D+1 0.00000 -0.17052 -0.33789 0.00000 0.00000 + 323 11D-1 0.13143 0.00000 0.00000 0.09558 0.33799 + 324 11D+2 -0.07918 0.00000 0.00000 0.31039 0.38649 + 325 11D-2 0.00000 -0.10329 -0.62721 0.00000 0.00000 + 326 12D 0 -0.16834 0.00000 0.00000 -0.10637 0.32626 + 327 12D+1 0.00000 0.00102 -0.27791 0.00000 0.00000 + 328 12D-1 -0.05116 0.00000 0.00000 0.07499 0.14368 + 329 12D+2 -0.20407 0.00000 0.00000 0.66009 0.04612 + 330 12D-2 0.00000 -0.26766 -0.26655 0.00000 0.00000 + 331 13F 0 0.10017 0.00000 0.00000 0.14410 0.14474 + 332 13F+1 0.00000 -0.38971 0.48760 0.00000 0.00000 + 333 13F-1 -0.01333 0.00000 0.00000 0.01042 -0.06332 + 334 13F+2 -0.50635 0.00000 0.00000 0.26723 -0.22451 + 335 13F-2 0.00000 0.27253 -0.13730 0.00000 0.00000 + 336 13F+3 0.00000 0.16530 0.09510 0.00000 0.00000 + 337 13F-3 0.17075 0.00000 0.00000 -0.23124 0.16616 + 338 14F 0 -0.00324 0.00000 0.00000 -0.05094 -0.05274 + 339 14F+1 0.00000 0.06018 -0.20185 0.00000 0.00000 + 340 14F-1 -0.18106 0.00000 0.00000 0.21258 0.34131 + 341 14F+2 0.46139 0.00000 0.00000 -0.09278 -0.08877 + 342 14F-2 0.00000 -0.24348 -0.11293 0.00000 0.00000 + 343 14F+3 0.00000 0.21018 0.11440 0.00000 0.00000 + 344 14F-3 -0.04932 0.00000 0.00000 0.41128 -0.05837 + 266 267 268 269 270 + (B1U)--V (B2U)--V (B3G)--V (B1U)--V (AG)--V + Eigenvalues -- 7.18230 7.24819 7.27910 7.28646 7.30817 + 1 1 C 1S -0.01929 0.00000 0.00000 -0.01217 -0.00508 + 2 2S 0.10730 0.00000 0.00000 0.03290 0.08303 + 3 3S -1.18774 0.00000 0.00000 0.23152 -1.30392 + 4 4S 13.58728 0.00000 0.00000 7.47689 10.30470 + 5 5S 10.52485 0.00000 0.00000 -2.71959 3.37091 + 6 6S 4.11075 0.00000 0.00000 -1.86204 -0.24672 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 -0.00428 0.24829 0.00000 0.00000 + 9 7PZ 0.17252 0.00000 0.00000 -0.13378 -0.53088 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.49195 -1.59274 0.00000 0.00000 + 12 8PZ -0.46823 0.00000 0.00000 0.03925 1.90386 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -2.21409 22.02082 0.00000 0.00000 + 15 9PZ 6.29031 0.00000 0.00000 -6.70729 0.40370 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -3.39984 12.79503 0.00000 0.00000 + 18 10PZ -1.17743 0.00000 0.00000 -2.19607 -1.16848 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.04024 0.62127 0.00000 0.00000 + 21 11PZ -0.73018 0.00000 0.00000 0.10021 -0.25769 + 22 12D 0 0.12034 0.00000 0.00000 -0.33761 0.06737 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.53563 -0.14097 0.00000 0.00000 + 25 12D+2 0.55335 0.00000 0.00000 -0.25937 0.16703 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.46188 0.00000 0.00000 1.34075 -0.79097 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -4.67309 0.24632 0.00000 0.00000 + 30 13D+2 -2.35441 0.00000 0.00000 0.67149 -1.68631 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 1.57393 0.00000 0.00000 2.89793 -0.98202 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 2.76789 6.59677 0.00000 0.00000 + 35 14D+2 0.14407 0.00000 0.00000 2.16491 -1.05547 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.34606 0.00000 0.00000 0.97321 -0.69367 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.17154 -0.33085 0.00000 0.00000 + 40 15D+2 -0.24192 0.00000 0.00000 1.15677 -0.44286 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.10389 0.00000 0.00000 -0.10809 -0.38422 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.11812 -0.06551 0.00000 0.00000 + 45 16F+2 -0.43425 0.00000 0.00000 -0.13482 -0.39990 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.57879 0.03461 0.00000 0.00000 + 49 17F 0 -1.47278 0.00000 0.00000 -0.01883 -0.14672 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 -2.08617 1.57047 0.00000 0.00000 + 52 17F+2 -0.98695 0.00000 0.00000 0.76539 0.33279 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 -0.42402 -1.62095 0.00000 0.00000 + 56 18F 0 1.23522 0.00000 0.00000 -1.18056 0.09230 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 -2.02782 0.52319 0.00000 0.00000 + 59 18F+2 0.46569 0.00000 0.00000 -0.14490 0.43118 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.03887 -0.56993 0.00000 0.00000 + 63 19G 0 -0.16381 0.00000 0.00000 0.40944 -0.26567 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.03997 -0.65102 0.00000 0.00000 + 66 19G+2 -0.39297 0.00000 0.00000 -0.00121 0.00534 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.48594 -1.05130 0.00000 0.00000 + 70 19G+4 0.51217 0.00000 0.00000 -0.31158 0.35266 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.80349 0.00000 0.00000 0.28290 0.87927 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 1.82922 -0.33180 0.00000 0.00000 + 75 20G+2 0.49170 0.00000 0.00000 0.28234 0.62985 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.39727 0.34692 0.00000 0.00000 + 79 20G+4 -0.69437 0.00000 0.00000 -0.02564 -0.13698 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.01929 0.00000 0.00000 0.01217 -0.00508 + 82 2S -0.10730 0.00000 0.00000 -0.03290 0.08303 + 83 3S 1.18774 0.00000 0.00000 -0.23152 -1.30392 + 84 4S -13.58728 0.00000 0.00000 -7.47689 10.30470 + 85 5S -10.52485 0.00000 0.00000 2.71959 3.37091 + 86 6S -4.11075 0.00000 0.00000 1.86204 -0.24672 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.00428 -0.24829 0.00000 0.00000 + 89 7PZ 0.17252 0.00000 0.00000 -0.13378 0.53088 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 -0.49195 1.59274 0.00000 0.00000 + 92 8PZ -0.46823 0.00000 0.00000 0.03925 -1.90386 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 -2.21409 -22.02082 0.00000 0.00000 + 95 9PZ 6.29031 0.00000 0.00000 -6.70729 -0.40370 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -3.39984 -12.79503 0.00000 0.00000 + 98 10PZ -1.17743 0.00000 0.00000 -2.19607 1.16848 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.04024 -0.62127 0.00000 0.00000 + 101 11PZ -0.73018 0.00000 0.00000 0.10021 0.25769 + 102 12D 0 -0.12034 0.00000 0.00000 0.33761 0.06737 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 -0.53563 -0.14097 0.00000 0.00000 + 105 12D+2 -0.55335 0.00000 0.00000 0.25937 0.16703 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.46188 0.00000 0.00000 -1.34075 -0.79097 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 4.67309 0.24632 0.00000 0.00000 + 110 13D+2 2.35441 0.00000 0.00000 -0.67149 -1.68631 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -1.57393 0.00000 0.00000 -2.89793 -0.98202 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 -2.76789 6.59677 0.00000 0.00000 + 115 14D+2 -0.14407 0.00000 0.00000 -2.16491 -1.05547 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.34606 0.00000 0.00000 -0.97321 -0.69367 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 -0.17154 -0.33085 0.00000 0.00000 + 120 15D+2 0.24192 0.00000 0.00000 -1.15677 -0.44286 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.10389 0.00000 0.00000 -0.10809 0.38422 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.11812 0.06551 0.00000 0.00000 + 125 16F+2 -0.43425 0.00000 0.00000 -0.13482 0.39990 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.57879 -0.03461 0.00000 0.00000 + 129 17F 0 -1.47278 0.00000 0.00000 -0.01883 0.14672 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -2.08617 -1.57047 0.00000 0.00000 + 132 17F+2 -0.98695 0.00000 0.00000 0.76539 -0.33279 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.42402 1.62095 0.00000 0.00000 + 136 18F 0 1.23522 0.00000 0.00000 -1.18056 -0.09230 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -2.02782 -0.52319 0.00000 0.00000 + 139 18F+2 0.46569 0.00000 0.00000 -0.14490 -0.43118 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.03887 0.56993 0.00000 0.00000 + 143 19G 0 0.16381 0.00000 0.00000 -0.40944 -0.26567 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.03997 -0.65102 0.00000 0.00000 + 146 19G+2 0.39297 0.00000 0.00000 0.00121 0.00534 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.48594 -1.05130 0.00000 0.00000 + 150 19G+4 -0.51217 0.00000 0.00000 0.31158 0.35266 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.80349 0.00000 0.00000 -0.28290 0.87927 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 -1.82922 -0.33180 0.00000 0.00000 + 155 20G+2 -0.49170 0.00000 0.00000 -0.28234 0.62985 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.39727 0.34692 0.00000 0.00000 + 159 20G+4 0.69437 0.00000 0.00000 0.02564 -0.13698 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.04097 0.11776 0.06980 -0.01143 -0.23100 + 162 2S -0.70886 0.84934 -2.25028 1.15619 0.72308 + 163 3S -7.74759 4.77549 -17.51609 2.24869 -6.03509 + 164 4S -1.99097 4.10201 -8.18077 2.52466 -0.71867 + 165 5S 0.18545 0.01203 -0.42377 0.03182 0.04294 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.12099 0.14078 -0.12658 0.01631 -0.40770 + 168 6PZ -0.04877 0.14960 -0.10163 0.00347 -0.08019 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 1.22533 -1.61282 1.10625 -0.39812 0.92658 + 171 7PZ 0.93609 -0.71792 1.04267 -0.14244 0.96820 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 3.96254 -2.55566 4.18947 0.20251 1.76835 + 174 8PZ 1.55088 -1.05753 2.74058 -0.50421 2.96483 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.22043 -0.94031 0.87891 0.46198 -0.33099 + 177 9PZ 0.20514 -0.60951 1.26092 -0.50987 0.92936 + 178 10D 0 0.01887 -0.02774 0.03714 -0.01456 -0.04805 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.11556 0.06201 -0.12670 0.09214 0.00514 + 181 10D+2 0.04613 -0.08038 0.13020 -0.06992 -0.01278 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.05473 -0.79219 -0.32389 0.09393 -0.41175 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.58381 0.73444 -0.07863 -0.04924 -0.80780 + 186 11D+2 0.26981 -0.64638 -0.20507 0.17651 0.38050 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.45940 0.16681 -0.16369 0.28738 -0.31860 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.29777 0.04638 0.25292 -0.27758 -0.26856 + 191 12D+2 0.15297 -0.26793 -0.33281 0.28069 -0.02949 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.33417 0.15893 -0.07922 -0.15559 0.05778 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.15259 0.21650 0.20958 0.18099 0.24506 + 196 13F+2 -0.09036 0.40595 -0.00910 0.41197 -0.15293 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 -0.23239 0.13176 -0.19052 -0.08427 0.06982 + 200 14F 0 0.34406 -0.00693 0.38140 0.09624 -0.02813 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.11889 0.24072 -0.13737 -0.17636 0.01333 + 203 14F+2 0.34462 -0.12198 0.31143 -0.23476 0.14060 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.30160 -0.05011 0.37658 -0.02774 -0.01771 + 207 4 H 1S -0.04097 -0.11776 -0.06980 -0.01143 -0.23100 + 208 2S -0.70886 -0.84934 2.25028 1.15619 0.72308 + 209 3S -7.74759 -4.77549 17.51609 2.24869 -6.03509 + 210 4S -1.99097 -4.10201 8.18077 2.52466 -0.71867 + 211 5S 0.18545 -0.01203 0.42377 0.03182 0.04294 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.12099 0.14078 -0.12658 -0.01631 0.40770 + 214 6PZ -0.04877 -0.14960 0.10163 0.00347 -0.08019 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -1.22533 -1.61282 1.10625 0.39812 -0.92658 + 217 7PZ 0.93609 0.71792 -1.04267 -0.14244 0.96820 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY -3.96254 -2.55566 4.18947 -0.20251 -1.76835 + 220 8PZ 1.55088 1.05753 -2.74058 -0.50421 2.96483 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.22043 -0.94031 0.87891 -0.46198 0.33099 + 223 9PZ 0.20514 0.60951 -1.26092 -0.50987 0.92936 + 224 10D 0 0.01887 0.02774 -0.03714 -0.01456 -0.04805 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.11556 0.06201 -0.12670 -0.09214 -0.00514 + 227 10D+2 0.04613 0.08038 -0.13020 -0.06992 -0.01278 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.05473 0.79219 0.32389 0.09393 -0.41175 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.58381 0.73444 -0.07863 0.04924 0.80780 + 232 11D+2 0.26981 0.64638 0.20507 0.17651 0.38050 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.45940 -0.16681 0.16369 0.28738 -0.31860 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.29777 0.04638 0.25292 0.27758 0.26856 + 237 12D+2 0.15297 0.26793 0.33281 0.28069 -0.02949 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.33417 -0.15893 0.07922 -0.15559 0.05778 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.15259 0.21650 0.20958 -0.18099 -0.24506 + 242 13F+2 -0.09036 -0.40595 0.00910 0.41197 -0.15293 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.23239 0.13176 -0.19052 0.08427 -0.06982 + 246 14F 0 0.34406 0.00693 -0.38140 0.09624 -0.02813 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.11889 0.24072 -0.13737 0.17636 -0.01333 + 249 14F+2 0.34462 0.12198 -0.31143 -0.23476 0.14060 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.30160 -0.05011 0.37658 0.02774 0.01771 + 253 5 H 1S 0.04097 0.11776 -0.06980 0.01143 -0.23100 + 254 2S 0.70886 0.84934 2.25028 -1.15619 0.72308 + 255 3S 7.74759 4.77549 17.51609 -2.24869 -6.03509 + 256 4S 1.99097 4.10201 8.18077 -2.52466 -0.71867 + 257 5S -0.18545 0.01203 0.42377 -0.03182 0.04294 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.12099 0.14078 0.12658 -0.01631 -0.40770 + 260 6PZ -0.04877 -0.14960 -0.10163 0.00347 0.08019 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -1.22533 -1.61282 -1.10625 0.39812 0.92658 + 263 7PZ 0.93609 0.71792 1.04267 -0.14244 -0.96820 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -3.96254 -2.55566 -4.18947 -0.20251 1.76835 + 266 8PZ 1.55088 1.05753 2.74058 -0.50421 -2.96483 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.22043 -0.94031 -0.87891 -0.46198 -0.33099 + 269 9PZ 0.20514 0.60951 1.26092 -0.50987 -0.92936 + 270 10D 0 -0.01887 -0.02774 -0.03714 0.01456 -0.04805 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 -0.11556 -0.06201 -0.12670 0.09214 -0.00514 + 273 10D+2 -0.04613 -0.08038 -0.13020 0.06992 -0.01278 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 -0.05473 -0.79219 0.32389 -0.09393 -0.41175 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.58381 -0.73444 -0.07863 -0.04924 0.80780 + 278 11D+2 -0.26981 -0.64638 0.20507 -0.17651 0.38050 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.45940 0.16681 0.16369 -0.28738 -0.31860 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.29777 -0.04638 0.25292 -0.27758 0.26856 + 283 12D+2 -0.15297 -0.26793 0.33281 -0.28069 -0.02949 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.33417 -0.15893 -0.07922 -0.15559 -0.05778 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 -0.15259 0.21650 -0.20958 -0.18099 0.24506 + 288 13F+2 -0.09036 -0.40595 -0.00910 0.41197 0.15293 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.23239 0.13176 0.19052 0.08427 0.06982 + 292 14F 0 0.34406 0.00693 0.38140 0.09624 0.02813 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.11889 0.24072 0.13737 0.17636 0.01333 + 295 14F+2 0.34462 0.12198 0.31143 -0.23476 -0.14060 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.30160 -0.05011 -0.37658 0.02774 -0.01771 + 299 6 H 1S 0.04097 -0.11776 0.06980 0.01143 -0.23100 + 300 2S 0.70886 -0.84934 -2.25028 -1.15619 0.72308 + 301 3S 7.74759 -4.77549 -17.51609 -2.24869 -6.03509 + 302 4S 1.99097 -4.10201 -8.18077 -2.52466 -0.71867 + 303 5S -0.18545 -0.01203 -0.42377 -0.03182 0.04294 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY -0.12099 0.14078 0.12658 0.01631 0.40770 + 306 6PZ -0.04877 0.14960 0.10163 0.00347 0.08019 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 1.22533 -1.61282 -1.10625 -0.39812 -0.92658 + 309 7PZ 0.93609 -0.71792 -1.04267 -0.14244 -0.96820 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 3.96254 -2.55566 -4.18947 0.20251 -1.76835 + 312 8PZ 1.55088 -1.05753 -2.74058 -0.50421 -2.96483 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.22043 -0.94031 -0.87891 0.46198 0.33099 + 315 9PZ 0.20514 -0.60951 -1.26092 -0.50987 -0.92936 + 316 10D 0 -0.01887 0.02774 0.03714 0.01456 -0.04805 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.11556 -0.06201 -0.12670 -0.09214 0.00514 + 319 10D+2 -0.04613 0.08038 0.13020 0.06992 -0.01278 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 -0.05473 0.79219 -0.32389 -0.09393 -0.41175 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.58381 -0.73444 -0.07863 0.04924 -0.80780 + 324 11D+2 -0.26981 0.64638 -0.20507 -0.17651 0.38050 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.45940 -0.16681 -0.16369 -0.28738 -0.31860 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.29777 -0.04638 0.25292 0.27758 -0.26856 + 329 12D+2 -0.15297 0.26793 -0.33281 -0.28069 -0.02949 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.33417 0.15893 0.07922 -0.15559 -0.05778 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.15259 0.21650 -0.20958 0.18099 -0.24506 + 334 13F+2 -0.09036 0.40595 0.00910 0.41197 0.15293 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.23239 0.13176 0.19052 -0.08427 -0.06982 + 338 14F 0 0.34406 -0.00693 -0.38140 0.09624 0.02813 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.11889 0.24072 0.13737 -0.17636 -0.01333 + 341 14F+2 0.34462 -0.12198 -0.31143 -0.23476 -0.14060 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.30160 -0.05011 -0.37658 -0.02774 0.01771 + 271 272 273 274 275 + (B2G)--V (AU)--V (B3G)--V (B3U)--V (B2U)--V + Eigenvalues -- 7.32746 7.43643 7.44900 7.46474 7.61544 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 7PX -0.27803 0.00000 0.00000 -0.17101 0.00000 + 8 7PY 0.00000 0.00000 0.44728 0.00000 0.74152 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.26766 0.00000 0.00000 0.20522 0.00000 + 11 8PY 0.00000 0.00000 -0.77176 0.00000 -2.13396 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 8.30969 0.00000 0.00000 1.09118 0.00000 + 14 9PY 0.00000 0.00000 -2.67788 0.00000 -0.71892 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 3.27026 0.00000 0.00000 0.72949 0.00000 + 17 10PY 0.00000 0.00000 4.20639 0.00000 -2.54195 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.33452 0.00000 0.00000 0.05268 0.00000 + 20 11PY 0.00000 0.00000 -0.61989 0.00000 0.20918 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.17706 0.00000 0.00000 -0.80399 0.00000 + 24 12D-1 0.00000 0.00000 -0.32607 0.00000 0.00455 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 -0.18480 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 -0.67263 0.00000 0.00000 1.12189 0.00000 + 29 13D-1 0.00000 0.00000 0.87601 0.00000 -1.00780 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 -0.53152 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 -3.50883 0.00000 0.00000 0.19010 0.00000 + 34 14D-1 0.00000 0.00000 34.58324 0.00000 0.67364 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 4.92997 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 -0.47263 0.00000 0.00000 0.11956 0.00000 + 39 15D-1 0.00000 0.00000 2.31421 0.00000 0.85204 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 1.24490 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 -0.33958 0.00000 0.00000 -0.15252 0.00000 + 44 16F-1 0.00000 0.00000 0.35655 0.00000 -0.08272 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.58042 0.00000 0.00000 0.00000 + 47 16F+3 0.00980 0.00000 0.00000 -0.16005 0.00000 + 48 16F-3 0.00000 0.00000 -0.32174 0.00000 -0.01746 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 1.74221 0.00000 0.00000 0.18522 0.00000 + 51 17F-1 0.00000 0.00000 -3.05228 0.00000 0.11982 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 -2.93140 0.00000 0.00000 0.00000 + 54 17F+3 -0.94460 0.00000 0.00000 -0.45838 0.00000 + 55 17F-3 0.00000 0.00000 -0.02951 0.00000 -0.32072 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.87566 0.00000 0.00000 0.90023 0.00000 + 58 18F-1 0.00000 0.00000 -2.35344 0.00000 -2.04737 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 -2.60347 0.00000 0.00000 0.00000 + 61 18F+3 0.44135 0.00000 0.00000 0.38700 0.00000 + 62 18F-3 0.00000 0.00000 -1.92846 0.00000 0.08911 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 -0.21745 0.00000 0.00000 0.13245 0.00000 + 65 19G-1 0.00000 0.00000 -0.29338 0.00000 0.26796 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 -0.66607 0.00000 0.00000 0.00000 + 68 19G+3 -0.88973 0.00000 0.00000 -0.21883 0.00000 + 69 19G-3 0.00000 0.00000 0.55105 0.00000 0.07280 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.58465 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 -0.47871 0.00000 0.00000 -0.29485 0.00000 + 74 20G-1 0.00000 0.00000 1.25094 0.00000 -0.06009 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 1.85583 0.00000 0.00000 0.00000 + 77 20G+3 0.10360 0.00000 0.00000 -0.07383 0.00000 + 78 20G-3 0.00000 0.00000 -1.26900 0.00000 -0.36882 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 -0.19831 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.27803 0.00000 0.00000 -0.17101 0.00000 + 88 7PY 0.00000 0.00000 -0.44728 0.00000 0.74152 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX -0.26766 0.00000 0.00000 0.20522 0.00000 + 91 8PY 0.00000 0.00000 0.77176 0.00000 -2.13396 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX -8.30969 0.00000 0.00000 1.09118 0.00000 + 94 9PY 0.00000 0.00000 2.67788 0.00000 -0.71892 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX -3.27026 0.00000 0.00000 0.72949 0.00000 + 97 10PY 0.00000 0.00000 -4.20639 0.00000 -2.54195 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX -0.33452 0.00000 0.00000 0.05268 0.00000 + 100 11PY 0.00000 0.00000 0.61989 0.00000 0.20918 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.17706 0.00000 0.00000 0.80399 0.00000 + 104 12D-1 0.00000 0.00000 -0.32607 0.00000 -0.00455 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.18480 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 -0.67263 0.00000 0.00000 -1.12189 0.00000 + 109 13D-1 0.00000 0.00000 0.87601 0.00000 1.00780 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.53152 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 -3.50883 0.00000 0.00000 -0.19010 0.00000 + 114 14D-1 0.00000 0.00000 34.58324 0.00000 -0.67364 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 -4.92997 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 -0.47263 0.00000 0.00000 -0.11956 0.00000 + 119 15D-1 0.00000 0.00000 2.31421 0.00000 -0.85204 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 -1.24490 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.33958 0.00000 0.00000 -0.15252 0.00000 + 124 16F-1 0.00000 0.00000 -0.35655 0.00000 -0.08272 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.58042 0.00000 0.00000 0.00000 + 127 16F+3 -0.00980 0.00000 0.00000 -0.16005 0.00000 + 128 16F-3 0.00000 0.00000 0.32174 0.00000 -0.01746 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 -1.74221 0.00000 0.00000 0.18522 0.00000 + 131 17F-1 0.00000 0.00000 3.05228 0.00000 0.11982 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 -2.93140 0.00000 0.00000 0.00000 + 134 17F+3 0.94460 0.00000 0.00000 -0.45838 0.00000 + 135 17F-3 0.00000 0.00000 0.02951 0.00000 -0.32072 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 -0.87566 0.00000 0.00000 0.90023 0.00000 + 138 18F-1 0.00000 0.00000 2.35344 0.00000 -2.04737 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 -2.60347 0.00000 0.00000 0.00000 + 141 18F+3 -0.44135 0.00000 0.00000 0.38700 0.00000 + 142 18F-3 0.00000 0.00000 1.92846 0.00000 0.08911 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 -0.21745 0.00000 0.00000 -0.13245 0.00000 + 145 19G-1 0.00000 0.00000 -0.29338 0.00000 -0.26796 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.66607 0.00000 0.00000 0.00000 + 148 19G+3 -0.88973 0.00000 0.00000 0.21883 0.00000 + 149 19G-3 0.00000 0.00000 0.55105 0.00000 -0.07280 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 -0.58465 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 -0.47871 0.00000 0.00000 0.29485 0.00000 + 154 20G-1 0.00000 0.00000 1.25094 0.00000 0.06009 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 -1.85583 0.00000 0.00000 0.00000 + 157 20G+3 0.10360 0.00000 0.00000 0.07383 0.00000 + 158 20G-3 0.00000 0.00000 -1.26900 0.00000 0.36882 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.19831 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.04670 0.00000 0.19613 + 162 2S 0.00000 0.00000 -0.02520 0.00000 -0.84411 + 163 3S 0.00000 0.00000 -27.32397 0.00000 4.23071 + 164 4S 0.00000 0.00000 -6.16850 0.00000 2.99151 + 165 5S 0.00000 0.00000 0.36267 0.00000 -0.14296 + 166 6PX 0.04779 0.01676 0.00000 0.00417 0.00000 + 167 6PY 0.00000 0.00000 0.01455 0.00000 0.15758 + 168 6PZ 0.00000 0.00000 0.03238 0.00000 0.14985 + 169 7PX -0.76970 0.49898 0.00000 -0.32791 0.00000 + 170 7PY 0.00000 0.00000 -0.34536 0.00000 -0.56886 + 171 7PZ 0.00000 0.00000 0.07720 0.00000 -0.48786 + 172 8PX -0.75887 0.37553 0.00000 -0.65640 0.00000 + 173 8PY 0.00000 0.00000 5.71994 0.00000 -2.19225 + 174 8PZ 0.00000 0.00000 0.87762 0.00000 -0.59957 + 175 9PX -0.41225 -0.72279 0.00000 -0.32558 0.00000 + 176 9PY 0.00000 0.00000 0.52604 0.00000 -0.82576 + 177 9PZ 0.00000 0.00000 -0.19403 0.00000 -1.01828 + 178 10D 0 0.00000 0.00000 -0.04558 0.00000 0.01710 + 179 10D+1 -0.04914 -0.07245 0.00000 0.01037 0.00000 + 180 10D-1 0.00000 0.00000 -0.04892 0.00000 -0.11127 + 181 10D+2 0.00000 0.00000 0.04125 0.00000 -0.01505 + 182 10D-2 -0.08905 0.02221 0.00000 -0.04390 0.00000 + 183 11D 0 0.00000 0.00000 -0.32651 0.00000 -0.11993 + 184 11D+1 0.47115 -0.53088 0.00000 0.25992 0.00000 + 185 11D-1 0.00000 0.00000 -0.06756 0.00000 0.65834 + 186 11D+2 0.00000 0.00000 -0.16510 0.00000 -0.33824 + 187 11D-2 0.76657 -0.54305 0.00000 0.38366 0.00000 + 188 12D 0 0.00000 0.00000 0.58528 0.00000 0.46904 + 189 12D+1 0.23690 0.62229 0.00000 -0.18808 0.00000 + 190 12D-1 0.00000 0.00000 0.46971 0.00000 0.25781 + 191 12D+2 0.00000 0.00000 -0.36711 0.00000 -0.37223 + 192 12D-2 0.48569 -0.12174 0.00000 0.61086 0.00000 + 193 13F 0 0.00000 0.00000 -0.00751 0.00000 0.30146 + 194 13F+1 0.16507 0.12498 0.00000 -0.15583 0.00000 + 195 13F-1 0.00000 0.00000 0.26802 0.00000 0.14977 + 196 13F+2 0.00000 0.00000 0.02247 0.00000 -0.06925 + 197 13F-2 -0.12905 0.30765 0.00000 -0.08772 0.00000 + 198 13F+3 -0.12831 -0.13130 0.00000 -0.25633 0.00000 + 199 13F-3 0.00000 0.00000 -0.19366 0.00000 -0.22090 + 200 14F 0 0.00000 0.00000 0.16450 0.00000 -0.14022 + 201 14F+1 -0.08186 -0.21638 0.00000 0.10669 0.00000 + 202 14F-1 0.00000 0.00000 0.20676 0.00000 -0.11034 + 203 14F+2 0.00000 0.00000 0.05101 0.00000 0.17586 + 204 14F-2 -0.19420 0.10784 0.00000 -0.08928 0.00000 + 205 14F+3 0.27980 -0.08513 0.00000 0.29355 0.00000 + 206 14F-3 0.00000 0.00000 0.31089 0.00000 0.07912 + 207 4 H 1S 0.00000 0.00000 -0.04670 0.00000 -0.19613 + 208 2S 0.00000 0.00000 0.02520 0.00000 0.84411 + 209 3S 0.00000 0.00000 27.32397 0.00000 -4.23071 + 210 4S 0.00000 0.00000 6.16850 0.00000 -2.99151 + 211 5S 0.00000 0.00000 -0.36267 0.00000 0.14296 + 212 6PX 0.04779 -0.01676 0.00000 0.00417 0.00000 + 213 6PY 0.00000 0.00000 0.01455 0.00000 0.15758 + 214 6PZ 0.00000 0.00000 -0.03238 0.00000 -0.14985 + 215 7PX -0.76970 -0.49898 0.00000 -0.32791 0.00000 + 216 7PY 0.00000 0.00000 -0.34536 0.00000 -0.56886 + 217 7PZ 0.00000 0.00000 -0.07720 0.00000 0.48786 + 218 8PX -0.75887 -0.37553 0.00000 -0.65640 0.00000 + 219 8PY 0.00000 0.00000 5.71994 0.00000 -2.19225 + 220 8PZ 0.00000 0.00000 -0.87762 0.00000 0.59957 + 221 9PX -0.41225 0.72279 0.00000 -0.32558 0.00000 + 222 9PY 0.00000 0.00000 0.52604 0.00000 -0.82576 + 223 9PZ 0.00000 0.00000 0.19403 0.00000 1.01828 + 224 10D 0 0.00000 0.00000 0.04558 0.00000 -0.01710 + 225 10D+1 -0.04914 0.07245 0.00000 0.01037 0.00000 + 226 10D-1 0.00000 0.00000 -0.04892 0.00000 -0.11127 + 227 10D+2 0.00000 0.00000 -0.04125 0.00000 0.01505 + 228 10D-2 0.08905 0.02221 0.00000 0.04390 0.00000 + 229 11D 0 0.00000 0.00000 0.32651 0.00000 0.11993 + 230 11D+1 0.47115 0.53088 0.00000 0.25992 0.00000 + 231 11D-1 0.00000 0.00000 -0.06756 0.00000 0.65834 + 232 11D+2 0.00000 0.00000 0.16510 0.00000 0.33824 + 233 11D-2 -0.76657 -0.54305 0.00000 -0.38366 0.00000 + 234 12D 0 0.00000 0.00000 -0.58528 0.00000 -0.46904 + 235 12D+1 0.23690 -0.62229 0.00000 -0.18808 0.00000 + 236 12D-1 0.00000 0.00000 0.46971 0.00000 0.25781 + 237 12D+2 0.00000 0.00000 0.36711 0.00000 0.37223 + 238 12D-2 -0.48569 -0.12174 0.00000 -0.61086 0.00000 + 239 13F 0 0.00000 0.00000 0.00751 0.00000 -0.30146 + 240 13F+1 0.16507 -0.12498 0.00000 -0.15583 0.00000 + 241 13F-1 0.00000 0.00000 0.26802 0.00000 0.14977 + 242 13F+2 0.00000 0.00000 -0.02247 0.00000 0.06925 + 243 13F-2 0.12905 0.30765 0.00000 0.08772 0.00000 + 244 13F+3 -0.12831 0.13130 0.00000 -0.25633 0.00000 + 245 13F-3 0.00000 0.00000 -0.19366 0.00000 -0.22090 + 246 14F 0 0.00000 0.00000 -0.16450 0.00000 0.14022 + 247 14F+1 -0.08186 0.21638 0.00000 0.10669 0.00000 + 248 14F-1 0.00000 0.00000 0.20676 0.00000 -0.11034 + 249 14F+2 0.00000 0.00000 -0.05101 0.00000 -0.17586 + 250 14F-2 0.19420 0.10784 0.00000 0.08928 0.00000 + 251 14F+3 0.27980 0.08513 0.00000 0.29355 0.00000 + 252 14F-3 0.00000 0.00000 0.31089 0.00000 0.07912 + 253 5 H 1S 0.00000 0.00000 -0.04670 0.00000 0.19613 + 254 2S 0.00000 0.00000 0.02520 0.00000 -0.84411 + 255 3S 0.00000 0.00000 27.32397 0.00000 4.23071 + 256 4S 0.00000 0.00000 6.16850 0.00000 2.99151 + 257 5S 0.00000 0.00000 -0.36267 0.00000 -0.14296 + 258 6PX -0.04779 -0.01676 0.00000 0.00417 0.00000 + 259 6PY 0.00000 0.00000 -0.01455 0.00000 0.15758 + 260 6PZ 0.00000 0.00000 0.03238 0.00000 -0.14985 + 261 7PX 0.76970 -0.49898 0.00000 -0.32791 0.00000 + 262 7PY 0.00000 0.00000 0.34536 0.00000 -0.56886 + 263 7PZ 0.00000 0.00000 0.07720 0.00000 0.48786 + 264 8PX 0.75887 -0.37553 0.00000 -0.65640 0.00000 + 265 8PY 0.00000 0.00000 -5.71994 0.00000 -2.19225 + 266 8PZ 0.00000 0.00000 0.87762 0.00000 0.59957 + 267 9PX 0.41225 0.72279 0.00000 -0.32558 0.00000 + 268 9PY 0.00000 0.00000 -0.52604 0.00000 -0.82576 + 269 9PZ 0.00000 0.00000 -0.19403 0.00000 1.01828 + 270 10D 0 0.00000 0.00000 0.04558 0.00000 0.01710 + 271 10D+1 -0.04914 -0.07245 0.00000 -0.01037 0.00000 + 272 10D-1 0.00000 0.00000 -0.04892 0.00000 0.11127 + 273 10D+2 0.00000 0.00000 -0.04125 0.00000 -0.01505 + 274 10D-2 0.08905 -0.02221 0.00000 -0.04390 0.00000 + 275 11D 0 0.00000 0.00000 0.32651 0.00000 -0.11993 + 276 11D+1 0.47115 -0.53088 0.00000 -0.25992 0.00000 + 277 11D-1 0.00000 0.00000 -0.06756 0.00000 -0.65834 + 278 11D+2 0.00000 0.00000 0.16510 0.00000 -0.33824 + 279 11D-2 -0.76657 0.54305 0.00000 0.38366 0.00000 + 280 12D 0 0.00000 0.00000 -0.58528 0.00000 0.46904 + 281 12D+1 0.23690 0.62229 0.00000 0.18808 0.00000 + 282 12D-1 0.00000 0.00000 0.46971 0.00000 -0.25781 + 283 12D+2 0.00000 0.00000 0.36711 0.00000 -0.37223 + 284 12D-2 -0.48569 0.12174 0.00000 0.61086 0.00000 + 285 13F 0 0.00000 0.00000 -0.00751 0.00000 -0.30146 + 286 13F+1 -0.16507 -0.12498 0.00000 -0.15583 0.00000 + 287 13F-1 0.00000 0.00000 -0.26802 0.00000 0.14977 + 288 13F+2 0.00000 0.00000 0.02247 0.00000 0.06925 + 289 13F-2 -0.12905 0.30765 0.00000 0.08772 0.00000 + 290 13F+3 0.12831 0.13130 0.00000 -0.25633 0.00000 + 291 13F-3 0.00000 0.00000 0.19366 0.00000 -0.22090 + 292 14F 0 0.00000 0.00000 0.16450 0.00000 0.14022 + 293 14F+1 0.08186 0.21638 0.00000 0.10669 0.00000 + 294 14F-1 0.00000 0.00000 -0.20676 0.00000 -0.11034 + 295 14F+2 0.00000 0.00000 0.05101 0.00000 -0.17586 + 296 14F-2 -0.19420 0.10784 0.00000 0.08928 0.00000 + 297 14F+3 -0.27980 0.08513 0.00000 0.29355 0.00000 + 298 14F-3 0.00000 0.00000 -0.31089 0.00000 0.07912 + 299 6 H 1S 0.00000 0.00000 0.04670 0.00000 -0.19613 + 300 2S 0.00000 0.00000 -0.02520 0.00000 0.84411 + 301 3S 0.00000 0.00000 -27.32397 0.00000 -4.23071 + 302 4S 0.00000 0.00000 -6.16850 0.00000 -2.99151 + 303 5S 0.00000 0.00000 0.36267 0.00000 0.14296 + 304 6PX -0.04779 0.01676 0.00000 0.00417 0.00000 + 305 6PY 0.00000 0.00000 -0.01455 0.00000 0.15758 + 306 6PZ 0.00000 0.00000 -0.03238 0.00000 0.14985 + 307 7PX 0.76970 0.49898 0.00000 -0.32791 0.00000 + 308 7PY 0.00000 0.00000 0.34536 0.00000 -0.56886 + 309 7PZ 0.00000 0.00000 -0.07720 0.00000 -0.48786 + 310 8PX 0.75887 0.37553 0.00000 -0.65640 0.00000 + 311 8PY 0.00000 0.00000 -5.71994 0.00000 -2.19225 + 312 8PZ 0.00000 0.00000 -0.87762 0.00000 -0.59957 + 313 9PX 0.41225 -0.72279 0.00000 -0.32558 0.00000 + 314 9PY 0.00000 0.00000 -0.52604 0.00000 -0.82576 + 315 9PZ 0.00000 0.00000 0.19403 0.00000 -1.01828 + 316 10D 0 0.00000 0.00000 -0.04558 0.00000 -0.01710 + 317 10D+1 -0.04914 0.07245 0.00000 -0.01037 0.00000 + 318 10D-1 0.00000 0.00000 -0.04892 0.00000 0.11127 + 319 10D+2 0.00000 0.00000 0.04125 0.00000 0.01505 + 320 10D-2 -0.08905 -0.02221 0.00000 0.04390 0.00000 + 321 11D 0 0.00000 0.00000 -0.32651 0.00000 0.11993 + 322 11D+1 0.47115 0.53088 0.00000 -0.25992 0.00000 + 323 11D-1 0.00000 0.00000 -0.06756 0.00000 -0.65834 + 324 11D+2 0.00000 0.00000 -0.16510 0.00000 0.33824 + 325 11D-2 0.76657 0.54305 0.00000 -0.38366 0.00000 + 326 12D 0 0.00000 0.00000 0.58528 0.00000 -0.46904 + 327 12D+1 0.23690 -0.62229 0.00000 0.18808 0.00000 + 328 12D-1 0.00000 0.00000 0.46971 0.00000 -0.25781 + 329 12D+2 0.00000 0.00000 -0.36711 0.00000 0.37223 + 330 12D-2 0.48569 0.12174 0.00000 -0.61086 0.00000 + 331 13F 0 0.00000 0.00000 0.00751 0.00000 0.30146 + 332 13F+1 -0.16507 0.12498 0.00000 -0.15583 0.00000 + 333 13F-1 0.00000 0.00000 -0.26802 0.00000 0.14977 + 334 13F+2 0.00000 0.00000 -0.02247 0.00000 -0.06925 + 335 13F-2 0.12905 0.30765 0.00000 -0.08772 0.00000 + 336 13F+3 0.12831 -0.13130 0.00000 -0.25633 0.00000 + 337 13F-3 0.00000 0.00000 0.19366 0.00000 -0.22090 + 338 14F 0 0.00000 0.00000 -0.16450 0.00000 -0.14022 + 339 14F+1 0.08186 -0.21638 0.00000 0.10669 0.00000 + 340 14F-1 0.00000 0.00000 -0.20676 0.00000 -0.11034 + 341 14F+2 0.00000 0.00000 -0.05101 0.00000 0.17586 + 342 14F-2 0.19420 0.10784 0.00000 -0.08928 0.00000 + 343 14F+3 -0.27980 -0.08513 0.00000 0.29355 0.00000 + 344 14F-3 0.00000 0.00000 -0.31089 0.00000 0.07912 + 276 277 278 279 280 + (B1G)--V (AU)--V (B2G)--V (B1U)--V (B3G)--V + Eigenvalues -- 7.62662 7.74068 7.74931 7.75943 7.85965 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.01914 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.77086 0.00000 + 4 4S 0.00000 0.00000 0.00000 13.95057 0.00000 + 5 5S 0.00000 0.00000 0.00000 25.97971 0.00000 + 6 6S 0.00000 0.00000 0.00000 6.30758 0.00000 + 7 7PX 0.00000 0.00000 0.00729 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 -0.15066 + 9 7PZ 0.00000 0.00000 0.00000 0.05248 0.00000 + 10 8PX 0.00000 0.00000 -0.06077 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.09406 + 12 8PZ 0.00000 0.00000 0.00000 0.60153 0.00000 + 13 9PX 0.00000 0.00000 2.37666 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 7.59853 + 15 9PZ 0.00000 0.00000 0.00000 -17.12751 0.00000 + 16 10PX 0.00000 0.00000 2.09580 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 2.03638 + 18 10PZ 0.00000 0.00000 0.00000 -9.85630 0.00000 + 19 11PX 0.00000 0.00000 0.23965 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.08022 + 21 11PZ 0.00000 0.00000 0.00000 -1.44540 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 -0.39585 0.00000 + 23 12D+1 0.00000 0.00000 0.52623 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.17455 + 25 12D+2 0.00000 0.00000 0.00000 0.10184 0.00000 + 26 12D-2 -1.06693 -1.00499 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 1.32232 0.00000 + 28 13D+1 0.00000 0.00000 -0.88223 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.07258 + 30 13D+2 0.00000 0.00000 0.00000 -0.32067 0.00000 + 31 13D-2 2.20035 2.20223 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 6.98239 0.00000 + 33 14D+1 0.00000 0.00000 -1.83142 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.82439 + 35 14D+2 0.00000 0.00000 0.00000 1.36575 0.00000 + 36 14D-2 0.30479 1.00706 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 1.64916 0.00000 + 38 15D+1 0.00000 0.00000 -0.73706 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.31369 + 40 15D+2 0.00000 0.00000 0.00000 0.72922 0.00000 + 41 15D-2 0.34471 0.66685 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 -0.03120 0.00000 + 43 16F+1 0.00000 0.00000 -0.12748 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.22253 + 45 16F+2 0.00000 0.00000 0.00000 -0.66814 0.00000 + 46 16F-2 0.22719 0.07175 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.04124 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.29301 + 49 17F 0 0.00000 0.00000 0.00000 -0.41666 0.00000 + 50 17F+1 0.00000 0.00000 1.09874 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 1.61793 + 52 17F+2 0.00000 0.00000 0.00000 1.99992 0.00000 + 53 17F-2 0.60141 0.47591 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.33077 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.04988 + 56 18F 0 0.00000 0.00000 0.00000 -1.42108 0.00000 + 57 18F+1 0.00000 0.00000 -0.07160 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.60481 + 59 18F+2 0.00000 0.00000 0.00000 -1.01145 0.00000 + 60 18F-2 -0.51107 -0.17818 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.70464 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.71547 + 63 19G 0 0.00000 0.00000 0.00000 -0.13744 0.00000 + 64 19G+1 0.00000 0.00000 0.48935 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.08656 + 66 19G+2 0.00000 0.00000 0.00000 0.80523 0.00000 + 67 19G-2 0.21900 0.23119 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.11772 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.28271 + 70 19G+4 0.00000 0.00000 0.00000 -0.11317 0.00000 + 71 19G-4 -0.33231 -0.52382 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.08760 0.00000 + 73 20G+1 0.00000 0.00000 -0.55388 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 1.10678 + 75 20G+2 0.00000 0.00000 0.00000 -1.11316 0.00000 + 76 20G-2 -0.21791 0.17924 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.32692 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 1.00515 + 79 20G+4 0.00000 0.00000 0.00000 -0.20551 0.00000 + 80 20G-4 -0.01035 0.00218 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00003 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.01914 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.77086 0.00000 + 84 4S 0.00000 0.00000 0.00000 -13.95057 0.00000 + 85 5S 0.00000 0.00000 0.00000 -25.97971 0.00000 + 86 6S 0.00000 0.00000 0.00000 -6.30758 0.00000 + 87 7PX 0.00000 0.00000 -0.00729 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.15066 + 89 7PZ 0.00000 0.00000 0.00000 0.05248 0.00000 + 90 8PX 0.00000 0.00000 0.06077 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.09406 + 92 8PZ 0.00000 0.00000 0.00000 0.60153 0.00000 + 93 9PX 0.00000 0.00000 -2.37666 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -7.59853 + 95 9PZ 0.00000 0.00000 0.00000 -17.12751 0.00000 + 96 10PX 0.00000 0.00000 -2.09580 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -2.03638 + 98 10PZ 0.00000 0.00000 0.00000 -9.85630 0.00000 + 99 11PX 0.00000 0.00000 -0.23965 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.08022 + 101 11PZ 0.00000 0.00000 0.00000 -1.44540 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.39585 0.00000 + 103 12D+1 0.00000 0.00000 0.52623 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.17455 + 105 12D+2 0.00000 0.00000 0.00000 -0.10184 0.00000 + 106 12D-2 -1.06693 1.00499 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -1.32232 0.00000 + 108 13D+1 0.00000 0.00000 -0.88223 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.07258 + 110 13D+2 0.00000 0.00000 0.00000 0.32067 0.00000 + 111 13D-2 2.20035 -2.20223 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 -6.98239 0.00000 + 113 14D+1 0.00000 0.00000 -1.83142 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -0.82439 + 115 14D+2 0.00000 0.00000 0.00000 -1.36575 0.00000 + 116 14D-2 0.30479 -1.00706 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 -1.64916 0.00000 + 118 15D+1 0.00000 0.00000 -0.73706 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 -0.31369 + 120 15D+2 0.00000 0.00000 0.00000 -0.72922 0.00000 + 121 15D-2 0.34471 -0.66685 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 -0.03120 0.00000 + 123 16F+1 0.00000 0.00000 0.12748 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 -0.22253 + 125 16F+2 0.00000 0.00000 0.00000 -0.66814 0.00000 + 126 16F-2 -0.22719 0.07175 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.04124 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.29301 + 129 17F 0 0.00000 0.00000 0.00000 -0.41666 0.00000 + 130 17F+1 0.00000 0.00000 -1.09874 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 -1.61793 + 132 17F+2 0.00000 0.00000 0.00000 1.99992 0.00000 + 133 17F-2 -0.60141 0.47591 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.33077 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 -0.04988 + 136 18F 0 0.00000 0.00000 0.00000 -1.42108 0.00000 + 137 18F+1 0.00000 0.00000 0.07160 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.60481 + 139 18F+2 0.00000 0.00000 0.00000 -1.01145 0.00000 + 140 18F-2 0.51107 -0.17818 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.70464 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 -0.71547 + 143 19G 0 0.00000 0.00000 0.00000 0.13744 0.00000 + 144 19G+1 0.00000 0.00000 0.48935 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 -0.08656 + 146 19G+2 0.00000 0.00000 0.00000 -0.80523 0.00000 + 147 19G-2 0.21900 -0.23119 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 -0.11772 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 -0.28271 + 150 19G+4 0.00000 0.00000 0.00000 0.11317 0.00000 + 151 19G-4 -0.33231 0.52382 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 -0.08760 0.00000 + 153 20G+1 0.00000 0.00000 -0.55388 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 1.10678 + 155 20G+2 0.00000 0.00000 0.00000 1.11316 0.00000 + 156 20G-2 -0.21791 -0.17924 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -0.32692 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 1.00515 + 159 20G+4 0.00000 0.00000 0.00000 0.20551 0.00000 + 160 20G-4 -0.01035 -0.00218 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 -0.08594 0.03403 + 162 2S 0.00000 0.00000 0.00000 1.12660 0.71076 + 163 3S 0.00000 0.00000 0.00000 1.31611 -5.63523 + 164 4S 0.00000 0.00000 0.00000 1.05171 -1.28248 + 165 5S 0.00000 0.00000 0.00000 0.49118 0.00745 + 166 6PX -0.00529 -0.02239 -0.08930 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.09313 -0.12807 + 168 6PZ 0.00000 0.00000 0.00000 -0.13702 -0.08915 + 169 7PX -0.47895 -0.50971 0.01529 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.07583 0.80625 + 171 7PZ 0.00000 0.00000 0.00000 0.13364 -0.15124 + 172 8PX -0.84934 -1.26000 -0.37726 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.36674 3.21306 + 174 8PZ 0.00000 0.00000 0.00000 -1.42020 0.74993 + 175 9PX -0.60684 -0.71828 0.15987 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.33728 0.52225 + 177 9PZ 0.00000 0.00000 0.00000 -0.35678 0.15549 + 178 10D 0 0.00000 0.00000 0.00000 0.05023 -0.10952 + 179 10D+1 -0.01258 -0.03050 -0.03788 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.10692 0.08843 + 181 10D+2 0.00000 0.00000 0.00000 -0.05306 -0.05190 + 182 10D-2 -0.05966 -0.03353 0.03522 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.15363 0.13477 + 184 11D+1 0.50302 0.48195 -0.17351 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.43515 0.05411 + 186 11D+2 0.00000 0.00000 0.00000 0.06660 0.58196 + 187 11D-2 0.67605 0.73063 0.10261 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.17824 0.37604 + 189 12D+1 0.58859 0.28679 0.28180 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.18350 -0.36869 + 191 12D+2 0.00000 0.00000 0.00000 0.05817 0.00339 + 192 12D-2 0.42716 0.54407 -0.37083 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 -0.06443 0.48173 + 194 13F+1 0.04374 -0.22857 0.29628 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 -0.10465 -0.10535 + 196 13F+2 0.00000 0.00000 0.00000 -0.07101 -0.00495 + 197 13F-2 0.03474 0.00761 0.19243 0.00000 0.00000 + 198 13F+3 -0.01712 -0.02624 0.38584 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.13510 -0.17050 + 200 14F 0 0.00000 0.00000 0.00000 -0.10302 -0.10778 + 201 14F+1 -0.13337 0.02889 -0.03260 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.29807 -0.05346 + 203 14F+2 0.00000 0.00000 0.00000 -0.15581 0.07423 + 204 14F-2 -0.35012 -0.24977 -0.02079 0.00000 0.00000 + 205 14F+3 0.25740 0.26562 -0.20766 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 -0.08849 0.19385 + 207 4 H 1S 0.00000 0.00000 0.00000 -0.08594 -0.03403 + 208 2S 0.00000 0.00000 0.00000 1.12660 -0.71076 + 209 3S 0.00000 0.00000 0.00000 1.31611 5.63523 + 210 4S 0.00000 0.00000 0.00000 1.05171 1.28248 + 211 5S 0.00000 0.00000 0.00000 0.49118 -0.00745 + 212 6PX 0.00529 0.02239 -0.08930 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.09313 -0.12807 + 214 6PZ 0.00000 0.00000 0.00000 -0.13702 0.08915 + 215 7PX 0.47895 0.50971 0.01529 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.07583 0.80625 + 217 7PZ 0.00000 0.00000 0.00000 0.13364 0.15124 + 218 8PX 0.84934 1.26000 -0.37726 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.36674 3.21306 + 220 8PZ 0.00000 0.00000 0.00000 -1.42020 -0.74993 + 221 9PX 0.60684 0.71828 0.15987 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.33728 0.52225 + 223 9PZ 0.00000 0.00000 0.00000 -0.35678 -0.15549 + 224 10D 0 0.00000 0.00000 0.00000 0.05023 0.10952 + 225 10D+1 0.01258 0.03050 -0.03788 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.10692 0.08843 + 227 10D+2 0.00000 0.00000 0.00000 -0.05306 0.05190 + 228 10D-2 -0.05966 -0.03353 -0.03522 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 -0.15363 -0.13477 + 230 11D+1 -0.50302 -0.48195 -0.17351 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.43515 0.05411 + 232 11D+2 0.00000 0.00000 0.00000 0.06660 -0.58196 + 233 11D-2 0.67605 0.73063 -0.10261 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.17824 -0.37604 + 235 12D+1 -0.58859 -0.28679 0.28180 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.18350 -0.36869 + 237 12D+2 0.00000 0.00000 0.00000 0.05817 -0.00339 + 238 12D-2 0.42716 0.54407 0.37083 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.06443 -0.48173 + 240 13F+1 -0.04374 0.22857 0.29628 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.10465 -0.10535 + 242 13F+2 0.00000 0.00000 0.00000 -0.07101 0.00495 + 243 13F-2 0.03474 0.00761 -0.19243 0.00000 0.00000 + 244 13F+3 0.01712 0.02624 0.38584 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 -0.13510 -0.17050 + 246 14F 0 0.00000 0.00000 0.00000 -0.10302 0.10778 + 247 14F+1 0.13337 -0.02889 -0.03260 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.29807 -0.05346 + 249 14F+2 0.00000 0.00000 0.00000 -0.15581 -0.07423 + 250 14F-2 -0.35012 -0.24977 0.02079 0.00000 0.00000 + 251 14F+3 -0.25740 -0.26562 -0.20766 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.08849 0.19385 + 253 5 H 1S 0.00000 0.00000 0.00000 0.08594 -0.03403 + 254 2S 0.00000 0.00000 0.00000 -1.12660 -0.71076 + 255 3S 0.00000 0.00000 0.00000 -1.31611 5.63523 + 256 4S 0.00000 0.00000 0.00000 -1.05171 1.28248 + 257 5S 0.00000 0.00000 0.00000 -0.49118 -0.00745 + 258 6PX -0.00529 0.02239 0.08930 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.09313 0.12807 + 260 6PZ 0.00000 0.00000 0.00000 -0.13702 -0.08915 + 261 7PX -0.47895 0.50971 -0.01529 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.07583 -0.80625 + 263 7PZ 0.00000 0.00000 0.00000 0.13364 -0.15124 + 264 8PX -0.84934 1.26000 0.37726 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.36674 -3.21306 + 266 8PZ 0.00000 0.00000 0.00000 -1.42020 0.74993 + 267 9PX -0.60684 0.71828 -0.15987 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 -0.33728 -0.52225 + 269 9PZ 0.00000 0.00000 0.00000 -0.35678 0.15549 + 270 10D 0 0.00000 0.00000 0.00000 -0.05023 0.10952 + 271 10D+1 0.01258 -0.03050 -0.03788 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.10692 0.08843 + 273 10D+2 0.00000 0.00000 0.00000 0.05306 0.05190 + 274 10D-2 -0.05966 0.03353 -0.03522 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.15363 -0.13477 + 276 11D+1 -0.50302 0.48195 -0.17351 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 -0.43515 0.05411 + 278 11D+2 0.00000 0.00000 0.00000 -0.06660 -0.58196 + 279 11D-2 0.67605 -0.73063 -0.10261 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.17824 -0.37604 + 281 12D+1 -0.58859 0.28679 0.28180 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 -0.18350 -0.36869 + 283 12D+2 0.00000 0.00000 0.00000 -0.05817 -0.00339 + 284 12D-2 0.42716 -0.54407 0.37083 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 -0.06443 0.48173 + 286 13F+1 0.04374 0.22857 -0.29628 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.10465 0.10535 + 288 13F+2 0.00000 0.00000 0.00000 -0.07101 -0.00495 + 289 13F-2 -0.03474 0.00761 0.19243 0.00000 0.00000 + 290 13F+3 -0.01712 0.02624 -0.38584 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 -0.13510 0.17050 + 292 14F 0 0.00000 0.00000 0.00000 -0.10302 -0.10778 + 293 14F+1 -0.13337 -0.02889 0.03260 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 -0.29807 0.05346 + 295 14F+2 0.00000 0.00000 0.00000 -0.15581 0.07423 + 296 14F-2 0.35012 -0.24977 -0.02079 0.00000 0.00000 + 297 14F+3 0.25740 -0.26562 0.20766 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.08849 -0.19385 + 299 6 H 1S 0.00000 0.00000 0.00000 0.08594 0.03403 + 300 2S 0.00000 0.00000 0.00000 -1.12660 0.71076 + 301 3S 0.00000 0.00000 0.00000 -1.31611 -5.63523 + 302 4S 0.00000 0.00000 0.00000 -1.05171 -1.28248 + 303 5S 0.00000 0.00000 0.00000 -0.49118 0.00745 + 304 6PX 0.00529 -0.02239 0.08930 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 -0.09313 0.12807 + 306 6PZ 0.00000 0.00000 0.00000 -0.13702 0.08915 + 307 7PX 0.47895 -0.50971 -0.01529 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 -0.07583 -0.80625 + 309 7PZ 0.00000 0.00000 0.00000 0.13364 0.15124 + 310 8PX 0.84934 -1.26000 0.37726 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 -0.36674 -3.21306 + 312 8PZ 0.00000 0.00000 0.00000 -1.42020 -0.74993 + 313 9PX 0.60684 -0.71828 -0.15987 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.33728 -0.52225 + 315 9PZ 0.00000 0.00000 0.00000 -0.35678 -0.15549 + 316 10D 0 0.00000 0.00000 0.00000 -0.05023 -0.10952 + 317 10D+1 -0.01258 0.03050 -0.03788 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 -0.10692 0.08843 + 319 10D+2 0.00000 0.00000 0.00000 0.05306 -0.05190 + 320 10D-2 -0.05966 0.03353 0.03522 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.15363 0.13477 + 322 11D+1 0.50302 -0.48195 -0.17351 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.43515 0.05411 + 324 11D+2 0.00000 0.00000 0.00000 -0.06660 0.58196 + 325 11D-2 0.67605 -0.73063 0.10261 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.17824 0.37604 + 327 12D+1 0.58859 -0.28679 0.28180 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.18350 -0.36869 + 329 12D+2 0.00000 0.00000 0.00000 -0.05817 0.00339 + 330 12D-2 0.42716 -0.54407 -0.37083 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 -0.06443 -0.48173 + 332 13F+1 -0.04374 -0.22857 -0.29628 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 -0.10465 0.10535 + 334 13F+2 0.00000 0.00000 0.00000 -0.07101 0.00495 + 335 13F-2 -0.03474 0.00761 -0.19243 0.00000 0.00000 + 336 13F+3 0.01712 -0.02624 -0.38584 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.13510 0.17050 + 338 14F 0 0.00000 0.00000 0.00000 -0.10302 0.10778 + 339 14F+1 0.13337 0.02889 0.03260 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.29807 0.05346 + 341 14F+2 0.00000 0.00000 0.00000 -0.15581 -0.07423 + 342 14F-2 0.35012 -0.24977 0.02079 0.00000 0.00000 + 343 14F+3 -0.25740 0.26562 0.20766 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.08849 -0.19385 + 281 282 283 284 285 + (B3U)--V (B2G)--V (AG)--V (B1U)--V (B1U)--V + Eigenvalues -- 7.95894 7.98016 8.00046 8.01197 8.14174 + 1 1 C 1S 0.00000 0.00000 -0.04721 -0.00440 0.03765 + 2 2S 0.00000 0.00000 0.11734 -0.00690 -0.09868 + 3 3S 0.00000 0.00000 0.41702 -1.26530 -1.76772 + 4 4S 0.00000 0.00000 7.76298 8.55248 2.28458 + 5 5S 0.00000 0.00000 1.18001 9.15808 14.07508 + 6 6S 0.00000 0.00000 0.23342 -1.35878 3.67035 + 7 7PX 0.17632 -0.06206 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 -0.04649 -0.53063 0.07045 + 10 8PX -0.55986 0.16865 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.70908 2.22041 -0.42684 + 13 9PX 0.97086 -1.63312 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.27637 -3.94319 3.75884 + 16 10PX 0.37737 -1.67016 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 -0.48151 5.17530 -3.82446 + 19 11PX 0.01547 -0.02899 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -0.07050 0.47219 -0.47835 + 22 12D 0 0.00000 0.00000 0.21056 0.13879 -0.59127 + 23 12D+1 0.43559 -0.91560 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 -0.07827 0.28800 0.22974 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.66020 -0.24548 0.39161 + 28 13D+1 -0.15920 2.35363 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -1.01571 -1.02894 -0.77051 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -1.10311 6.82665 1.39084 + 33 14D+1 0.53859 2.26787 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00062 5.26179 -1.12195 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.03373 1.49841 0.87158 + 38 15D+1 0.17076 0.57011 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.12763 1.50287 -0.21992 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.02467 -0.64877 0.20518 + 43 16F+1 -0.51268 0.40662 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 -0.40390 -0.10017 0.05940 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 -0.14887 0.17492 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.38467 1.61546 -0.07982 + 50 17F+1 0.35963 -1.17176 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.59674 0.92253 0.13151 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 -0.29593 -0.51041 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.24653 -1.08982 -0.23751 + 57 18F+1 0.03415 -0.41247 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.47997 -3.15617 -0.18137 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 -0.06253 0.22367 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.14562 -0.19219 -0.44252 + 64 19G+1 -0.53906 -0.06182 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.10983 -0.46170 -0.15269 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.01329 -0.29093 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.53039 -0.17683 0.10329 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.42444 -0.98763 -0.22970 + 73 20G+1 -0.05355 0.47208 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.38010 -0.80492 -0.95886 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 -0.17200 -0.14680 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 -0.09177 -0.48108 -0.34874 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.04721 0.00440 -0.03765 + 82 2S 0.00000 0.00000 0.11734 0.00690 0.09868 + 83 3S 0.00000 0.00000 0.41702 1.26530 1.76772 + 84 4S 0.00000 0.00000 7.76298 -8.55248 -2.28458 + 85 5S 0.00000 0.00000 1.18001 -9.15808 -14.07508 + 86 6S 0.00000 0.00000 0.23342 1.35878 -3.67035 + 87 7PX 0.17632 0.06206 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.04649 -0.53063 0.07045 + 90 8PX -0.55986 -0.16865 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -0.70908 2.22041 -0.42684 + 93 9PX 0.97086 1.63312 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -0.27637 -3.94319 3.75884 + 96 10PX 0.37737 1.67016 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.48151 5.17530 -3.82446 + 99 11PX 0.01547 0.02899 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.07050 0.47219 -0.47835 + 102 12D 0 0.00000 0.00000 0.21056 -0.13879 0.59127 + 103 12D+1 -0.43559 -0.91560 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 -0.07827 -0.28800 -0.22974 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.66020 0.24548 -0.39161 + 108 13D+1 0.15920 2.35363 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -1.01571 1.02894 0.77051 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -1.10311 -6.82665 -1.39084 + 113 14D+1 -0.53859 2.26787 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00062 -5.26179 1.12195 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.03373 -1.49841 -0.87158 + 118 15D+1 -0.17076 0.57011 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.12763 -1.50287 0.21992 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.02467 -0.64877 0.20518 + 123 16F+1 -0.51268 -0.40662 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.40390 -0.10017 0.05940 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 -0.14887 -0.17492 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.38467 1.61546 -0.07982 + 130 17F+1 0.35963 1.17176 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 -0.59674 0.92253 0.13151 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 -0.29593 0.51041 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 -0.24653 -1.08982 -0.23751 + 137 18F+1 0.03415 0.41247 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 -0.47997 -3.15617 -0.18137 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 -0.06253 -0.22367 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.14562 0.19219 0.44252 + 144 19G+1 0.53906 -0.06182 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.10983 0.46170 0.15269 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 -0.01329 -0.29093 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.53039 0.17683 -0.10329 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.42444 0.98763 0.22970 + 153 20G+1 0.05355 0.47208 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.38010 0.80492 0.95886 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.17200 -0.14680 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.09177 0.48108 0.34874 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.08950 -0.12226 -0.06347 + 162 2S 0.00000 0.00000 0.65827 0.55810 -0.63791 + 163 3S 0.00000 0.00000 -3.20703 -1.10523 -3.08494 + 164 4S 0.00000 0.00000 -0.91815 -3.24941 0.64334 + 165 5S 0.00000 0.00000 -0.05071 -0.25866 0.10575 + 166 6PX -0.00557 0.07945 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.16223 -0.23000 -0.28613 + 168 6PZ 0.00000 0.00000 0.06509 -0.17783 0.08253 + 169 7PX -0.15990 -0.40318 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 -0.05375 0.97364 0.85778 + 171 7PZ 0.00000 0.00000 0.45007 -0.13496 -0.34494 + 172 8PX -0.49743 -0.63168 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 1.84306 1.67150 0.65688 + 174 8PZ 0.00000 0.00000 2.29098 -3.26352 -0.77280 + 175 9PX -0.14582 -0.30850 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.36284 1.93185 -0.05295 + 177 9PZ 0.00000 0.00000 0.42088 -0.52589 -0.82216 + 178 10D 0 0.00000 0.00000 0.02595 -0.11299 -0.08258 + 179 10D+1 -0.09840 -0.03839 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.10272 -0.01595 -0.15526 + 181 10D+2 0.00000 0.00000 -0.05645 -0.08530 0.00272 + 182 10D-2 -0.03945 -0.04572 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 -0.53168 0.67865 0.32734 + 184 11D+1 0.24168 0.20097 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 -0.65345 -0.25369 0.23672 + 186 11D+2 0.00000 0.00000 0.47808 0.58051 -0.02746 + 187 11D-2 0.09624 0.45325 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.08760 0.12808 0.41704 + 189 12D+1 -0.11016 0.27936 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 -0.41102 0.06097 0.32339 + 191 12D+2 0.00000 0.00000 0.09458 0.45546 0.01043 + 192 12D-2 0.14497 0.29695 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.31323 -0.21335 0.15942 + 194 13F+1 -0.14931 0.26562 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.22440 -0.16979 0.23146 + 196 13F+2 0.00000 0.00000 -0.19185 -0.01324 0.03206 + 197 13F-2 -0.33396 0.12723 0.00000 0.00000 0.00000 + 198 13F+3 -0.24964 0.16132 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 -0.43926 0.13370 0.22120 + 200 14F 0 0.00000 0.00000 -0.06129 0.16199 -0.08688 + 201 14F+1 0.07210 -0.17971 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.02903 0.26706 -0.11194 + 203 14F+2 0.00000 0.00000 0.03808 -0.17030 0.11830 + 204 14F-2 0.09129 -0.16753 0.00000 0.00000 0.00000 + 205 14F+3 0.05255 0.08712 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.10207 -0.12086 -0.04686 + 207 4 H 1S 0.00000 0.00000 0.08950 -0.12226 -0.06347 + 208 2S 0.00000 0.00000 0.65827 0.55810 -0.63791 + 209 3S 0.00000 0.00000 -3.20703 -1.10523 -3.08494 + 210 4S 0.00000 0.00000 -0.91815 -3.24941 0.64334 + 211 5S 0.00000 0.00000 -0.05071 -0.25866 0.10575 + 212 6PX -0.00557 0.07945 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 -0.16223 0.23000 0.28613 + 214 6PZ 0.00000 0.00000 0.06509 -0.17783 0.08253 + 215 7PX -0.15990 -0.40318 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.05375 -0.97364 -0.85778 + 217 7PZ 0.00000 0.00000 0.45007 -0.13496 -0.34494 + 218 8PX -0.49743 -0.63168 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 -1.84306 -1.67150 -0.65688 + 220 8PZ 0.00000 0.00000 2.29098 -3.26352 -0.77280 + 221 9PX -0.14582 -0.30850 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 -0.36284 -1.93185 0.05295 + 223 9PZ 0.00000 0.00000 0.42088 -0.52589 -0.82216 + 224 10D 0 0.00000 0.00000 0.02595 -0.11299 -0.08258 + 225 10D+1 -0.09840 -0.03839 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.10272 0.01595 0.15526 + 227 10D+2 0.00000 0.00000 -0.05645 -0.08530 0.00272 + 228 10D-2 0.03945 0.04572 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.53168 0.67865 0.32734 + 230 11D+1 0.24168 0.20097 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.65345 0.25369 -0.23672 + 232 11D+2 0.00000 0.00000 0.47808 0.58051 -0.02746 + 233 11D-2 -0.09624 -0.45325 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -0.08760 0.12808 0.41704 + 235 12D+1 -0.11016 0.27936 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.41102 -0.06097 -0.32339 + 237 12D+2 0.00000 0.00000 0.09458 0.45546 0.01043 + 238 12D-2 -0.14497 -0.29695 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.31323 -0.21335 0.15942 + 240 13F+1 -0.14931 0.26562 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 -0.22440 0.16979 -0.23146 + 242 13F+2 0.00000 0.00000 -0.19185 -0.01324 0.03206 + 243 13F-2 0.33396 -0.12723 0.00000 0.00000 0.00000 + 244 13F+3 -0.24964 0.16132 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.43926 -0.13370 -0.22120 + 246 14F 0 0.00000 0.00000 -0.06129 0.16199 -0.08688 + 247 14F+1 0.07210 -0.17971 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 -0.02903 -0.26706 0.11194 + 249 14F+2 0.00000 0.00000 0.03808 -0.17030 0.11830 + 250 14F-2 -0.09129 0.16753 0.00000 0.00000 0.00000 + 251 14F+3 0.05255 0.08712 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 -0.10207 0.12086 0.04686 + 253 5 H 1S 0.00000 0.00000 0.08950 0.12226 0.06347 + 254 2S 0.00000 0.00000 0.65827 -0.55810 0.63791 + 255 3S 0.00000 0.00000 -3.20703 1.10523 3.08494 + 256 4S 0.00000 0.00000 -0.91815 3.24941 -0.64334 + 257 5S 0.00000 0.00000 -0.05071 0.25866 -0.10575 + 258 6PX -0.00557 -0.07945 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.16223 0.23000 0.28613 + 260 6PZ 0.00000 0.00000 -0.06509 -0.17783 0.08253 + 261 7PX -0.15990 0.40318 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 -0.05375 -0.97364 -0.85778 + 263 7PZ 0.00000 0.00000 -0.45007 -0.13496 -0.34494 + 264 8PX -0.49743 0.63168 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 1.84306 -1.67150 -0.65688 + 266 8PZ 0.00000 0.00000 -2.29098 -3.26352 -0.77280 + 267 9PX -0.14582 0.30850 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.36284 -1.93185 0.05295 + 269 9PZ 0.00000 0.00000 -0.42088 -0.52589 -0.82216 + 270 10D 0 0.00000 0.00000 0.02595 0.11299 0.08258 + 271 10D+1 0.09840 -0.03839 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 -0.10272 -0.01595 -0.15526 + 273 10D+2 0.00000 0.00000 -0.05645 0.08530 -0.00272 + 274 10D-2 -0.03945 0.04572 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 -0.53168 -0.67865 -0.32734 + 276 11D+1 -0.24168 0.20097 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.65345 -0.25369 0.23672 + 278 11D+2 0.00000 0.00000 0.47808 -0.58051 0.02746 + 279 11D-2 0.09624 -0.45325 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 -0.08760 -0.12808 -0.41704 + 281 12D+1 0.11016 0.27936 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.41102 0.06097 0.32339 + 283 12D+2 0.00000 0.00000 0.09458 -0.45546 -0.01043 + 284 12D-2 0.14497 -0.29695 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 -0.31323 -0.21335 0.15942 + 286 13F+1 -0.14931 -0.26562 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.22440 0.16979 -0.23146 + 288 13F+2 0.00000 0.00000 0.19185 -0.01324 0.03206 + 289 13F-2 0.33396 0.12723 0.00000 0.00000 0.00000 + 290 13F+3 -0.24964 -0.16132 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 -0.43926 -0.13370 -0.22120 + 292 14F 0 0.00000 0.00000 0.06129 0.16199 -0.08688 + 293 14F+1 0.07210 0.17971 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.02903 -0.26706 0.11194 + 295 14F+2 0.00000 0.00000 -0.03808 -0.17030 0.11830 + 296 14F-2 -0.09129 -0.16753 0.00000 0.00000 0.00000 + 297 14F+3 0.05255 -0.08712 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.10207 0.12086 0.04686 + 299 6 H 1S 0.00000 0.00000 0.08950 0.12226 0.06347 + 300 2S 0.00000 0.00000 0.65827 -0.55810 0.63791 + 301 3S 0.00000 0.00000 -3.20703 1.10523 3.08494 + 302 4S 0.00000 0.00000 -0.91815 3.24941 -0.64334 + 303 5S 0.00000 0.00000 -0.05071 0.25866 -0.10575 + 304 6PX -0.00557 -0.07945 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 -0.16223 -0.23000 -0.28613 + 306 6PZ 0.00000 0.00000 -0.06509 -0.17783 0.08253 + 307 7PX -0.15990 0.40318 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.05375 0.97364 0.85778 + 309 7PZ 0.00000 0.00000 -0.45007 -0.13496 -0.34494 + 310 8PX -0.49743 0.63168 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 -1.84306 1.67150 0.65688 + 312 8PZ 0.00000 0.00000 -2.29098 -3.26352 -0.77280 + 313 9PX -0.14582 0.30850 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 -0.36284 1.93185 -0.05295 + 315 9PZ 0.00000 0.00000 -0.42088 -0.52589 -0.82216 + 316 10D 0 0.00000 0.00000 0.02595 0.11299 0.08258 + 317 10D+1 0.09840 -0.03839 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.10272 0.01595 0.15526 + 319 10D+2 0.00000 0.00000 -0.05645 0.08530 -0.00272 + 320 10D-2 0.03945 -0.04572 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 -0.53168 -0.67865 -0.32734 + 322 11D+1 -0.24168 0.20097 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 -0.65345 0.25369 -0.23672 + 324 11D+2 0.00000 0.00000 0.47808 -0.58051 0.02746 + 325 11D-2 -0.09624 0.45325 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 -0.08760 -0.12808 -0.41704 + 327 12D+1 0.11016 0.27936 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 -0.41102 -0.06097 -0.32339 + 329 12D+2 0.00000 0.00000 0.09458 -0.45546 -0.01043 + 330 12D-2 -0.14497 0.29695 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 -0.31323 -0.21335 0.15942 + 332 13F+1 -0.14931 -0.26562 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 -0.22440 -0.16979 0.23146 + 334 13F+2 0.00000 0.00000 0.19185 -0.01324 0.03206 + 335 13F-2 -0.33396 -0.12723 0.00000 0.00000 0.00000 + 336 13F+3 -0.24964 -0.16132 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.43926 0.13370 0.22120 + 338 14F 0 0.00000 0.00000 0.06129 0.16199 -0.08688 + 339 14F+1 0.07210 0.17971 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 -0.02903 0.26706 -0.11194 + 341 14F+2 0.00000 0.00000 -0.03808 -0.17030 0.11830 + 342 14F-2 0.09129 0.16753 0.00000 0.00000 0.00000 + 343 14F+3 0.05255 -0.08712 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 -0.10207 -0.12086 -0.04686 + 286 287 288 289 290 + (B1G)--V (B3G)--V (B1U)--V (B1G)--V (B2U)--V + Eigenvalues -- 8.26176 8.29055 8.29947 8.38531 8.41888 + 1 1 C 1S 0.00000 0.00000 -0.04013 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.08009 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.53253 0.00000 0.00000 + 4 4S 0.00000 0.00000 17.02672 0.00000 0.00000 + 5 5S 0.00000 0.00000 18.77645 0.00000 0.00000 + 6 6S 0.00000 0.00000 -1.45381 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.32942 0.00000 0.00000 0.32097 + 9 7PZ 0.00000 0.00000 -0.01781 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -0.25240 0.00000 0.00000 -2.20427 + 12 8PZ 0.00000 0.00000 0.86408 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 -4.06938 0.00000 0.00000 -0.64944 + 15 9PZ 0.00000 0.00000 -2.53876 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 -3.79776 0.00000 0.00000 5.24261 + 18 10PZ 0.00000 0.00000 -13.94707 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 -1.75556 0.00000 0.00000 0.09104 + 21 11PZ 0.00000 0.00000 -0.09551 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.76241 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.30436 0.00000 0.00000 -0.52143 + 25 12D+2 0.00000 0.00000 -0.28308 0.00000 0.00000 + 26 12D-2 -0.17667 0.00000 0.00000 -0.16735 0.00000 + 27 13D 0 0.00000 0.00000 3.55023 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.04044 0.00000 0.00000 0.14326 + 30 13D+2 0.00000 0.00000 0.20195 0.00000 0.00000 + 31 13D-2 1.40451 0.00000 0.00000 -0.18646 0.00000 + 32 14D 0 0.00000 0.00000 5.54790 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 -8.61082 0.00000 0.00000 2.12289 + 35 14D+2 0.00000 0.00000 2.38983 0.00000 0.00000 + 36 14D-2 0.86920 0.00000 0.00000 -1.52945 0.00000 + 37 15D 0 0.00000 0.00000 4.23393 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 3.37814 0.00000 0.00000 1.70994 + 40 15D+2 0.00000 0.00000 3.63613 0.00000 0.00000 + 41 15D-2 0.15965 0.00000 0.00000 -0.26317 0.00000 + 42 16F 0 0.00000 0.00000 -0.25470 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 -0.11407 0.00000 0.00000 -0.23262 + 45 16F+2 0.00000 0.00000 -0.25130 0.00000 0.00000 + 46 16F-2 0.12986 0.00000 0.00000 -0.49745 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.01164 0.00000 0.00000 0.18354 + 49 17F 0 0.00000 0.00000 0.28703 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 1.02552 0.00000 0.00000 0.57631 + 52 17F+2 0.00000 0.00000 0.47244 0.00000 0.00000 + 53 17F-2 -0.05930 0.00000 0.00000 -0.28975 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.40651 0.00000 0.00000 -0.17256 + 56 18F 0 0.00000 0.00000 0.67373 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 1.26456 0.00000 0.00000 0.77637 + 59 18F+2 0.00000 0.00000 0.99160 0.00000 0.00000 + 60 18F-2 0.60074 0.00000 0.00000 -0.62768 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 1.28354 0.00000 0.00000 -0.30475 + 63 19G 0 0.00000 0.00000 -0.25995 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.82851 0.00000 0.00000 -0.00794 + 66 19G+2 0.00000 0.00000 -0.64403 0.00000 0.00000 + 67 19G-2 -0.24708 0.00000 0.00000 -0.32866 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 -0.12594 0.00000 0.00000 0.18757 + 70 19G+4 0.00000 0.00000 0.10345 0.00000 0.00000 + 71 19G-4 -0.57606 0.00000 0.00000 -0.08479 0.00000 + 72 20G 0 0.00000 0.00000 -0.31510 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 -0.44888 0.00000 0.00000 -0.13179 + 75 20G+2 0.00000 0.00000 -0.36416 0.00000 0.00000 + 76 20G-2 -0.61016 0.00000 0.00000 -0.26007 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.22267 0.00000 0.00000 -0.25881 + 79 20G+4 0.00000 0.00000 -0.32232 0.00000 0.00000 + 80 20G-4 0.01241 0.00000 0.00000 -0.10007 0.00000 + 81 2 C 1S 0.00000 0.00000 0.04013 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.08009 0.00000 0.00000 + 83 3S 0.00000 0.00000 1.53253 0.00000 0.00000 + 84 4S 0.00000 0.00000 -17.02672 0.00000 0.00000 + 85 5S 0.00000 0.00000 -18.77645 0.00000 0.00000 + 86 6S 0.00000 0.00000 1.45381 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.32942 0.00000 0.00000 0.32097 + 89 7PZ 0.00000 0.00000 -0.01781 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.25240 0.00000 0.00000 -2.20427 + 92 8PZ 0.00000 0.00000 0.86408 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 4.06938 0.00000 0.00000 -0.64944 + 95 9PZ 0.00000 0.00000 -2.53876 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 3.79776 0.00000 0.00000 5.24261 + 98 10PZ 0.00000 0.00000 -13.94707 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 1.75556 0.00000 0.00000 0.09104 + 101 11PZ 0.00000 0.00000 -0.09551 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.76241 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.30436 0.00000 0.00000 0.52143 + 105 12D+2 0.00000 0.00000 0.28308 0.00000 0.00000 + 106 12D-2 -0.17667 0.00000 0.00000 -0.16735 0.00000 + 107 13D 0 0.00000 0.00000 -3.55023 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.04044 0.00000 0.00000 -0.14326 + 110 13D+2 0.00000 0.00000 -0.20195 0.00000 0.00000 + 111 13D-2 1.40451 0.00000 0.00000 -0.18646 0.00000 + 112 14D 0 0.00000 0.00000 -5.54790 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 -8.61082 0.00000 0.00000 -2.12289 + 115 14D+2 0.00000 0.00000 -2.38983 0.00000 0.00000 + 116 14D-2 0.86920 0.00000 0.00000 -1.52945 0.00000 + 117 15D 0 0.00000 0.00000 -4.23393 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 3.37814 0.00000 0.00000 -1.70994 + 120 15D+2 0.00000 0.00000 -3.63613 0.00000 0.00000 + 121 15D-2 0.15965 0.00000 0.00000 -0.26317 0.00000 + 122 16F 0 0.00000 0.00000 -0.25470 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.11407 0.00000 0.00000 -0.23262 + 125 16F+2 0.00000 0.00000 -0.25130 0.00000 0.00000 + 126 16F-2 -0.12986 0.00000 0.00000 0.49745 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 -0.01164 0.00000 0.00000 0.18354 + 129 17F 0 0.00000 0.00000 0.28703 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -1.02552 0.00000 0.00000 0.57631 + 132 17F+2 0.00000 0.00000 0.47244 0.00000 0.00000 + 133 17F-2 0.05930 0.00000 0.00000 0.28975 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.40651 0.00000 0.00000 -0.17256 + 136 18F 0 0.00000 0.00000 0.67373 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -1.26456 0.00000 0.00000 0.77637 + 139 18F+2 0.00000 0.00000 0.99160 0.00000 0.00000 + 140 18F-2 -0.60074 0.00000 0.00000 0.62768 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 -1.28354 0.00000 0.00000 -0.30475 + 143 19G 0 0.00000 0.00000 0.25995 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.82851 0.00000 0.00000 0.00794 + 146 19G+2 0.00000 0.00000 0.64403 0.00000 0.00000 + 147 19G-2 -0.24708 0.00000 0.00000 -0.32866 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.12594 0.00000 0.00000 -0.18757 + 150 19G+4 0.00000 0.00000 -0.10345 0.00000 0.00000 + 151 19G-4 -0.57606 0.00000 0.00000 -0.08479 0.00000 + 152 20G 0 0.00000 0.00000 0.31510 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 -0.44888 0.00000 0.00000 0.13179 + 155 20G+2 0.00000 0.00000 0.36416 0.00000 0.00000 + 156 20G-2 -0.61016 0.00000 0.00000 -0.26007 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.22267 0.00000 0.00000 0.25881 + 159 20G+4 0.00000 0.00000 0.32232 0.00000 0.00000 + 160 20G-4 0.01241 0.00000 0.00000 -0.10007 0.00000 + 161 3 H 1S 0.00000 0.09862 0.09617 0.00000 -0.04151 + 162 2S 0.00000 -0.20747 0.16685 0.00000 -0.81747 + 163 3S 0.00000 11.04607 -0.66007 0.00000 0.32519 + 164 4S 0.00000 -5.40881 8.40036 0.00000 -4.06775 + 165 5S 0.00000 0.93849 0.10885 0.00000 -0.01415 + 166 6PX -0.32238 0.00000 0.00000 0.51787 0.00000 + 167 6PY 0.00000 0.42112 0.23360 0.00000 -0.38008 + 168 6PZ 0.00000 0.09396 -0.06542 0.00000 -0.22302 + 169 7PX 0.22516 0.00000 0.00000 -0.52702 0.00000 + 170 7PY 0.00000 -0.54575 0.41484 0.00000 0.36424 + 171 7PZ 0.00000 -0.56155 -0.31704 0.00000 0.08276 + 172 8PX -1.35133 0.00000 0.00000 1.87809 0.00000 + 173 8PY 0.00000 -1.31513 3.93189 0.00000 -1.98425 + 174 8PZ 0.00000 -2.06126 -1.58162 0.00000 -2.09311 + 175 9PX -0.33830 0.00000 0.00000 0.50543 0.00000 + 176 9PY 0.00000 0.98981 1.55845 0.00000 0.29013 + 177 9PZ 0.00000 -0.50311 -2.62221 0.00000 -0.66592 + 178 10D 0 0.00000 0.06298 -0.23731 0.00000 0.00067 + 179 10D+1 -0.00239 0.00000 0.00000 0.05860 0.00000 + 180 10D-1 0.00000 -0.08448 0.03954 0.00000 -0.28424 + 181 10D+2 0.00000 -0.21452 -0.14952 0.00000 0.19051 + 182 10D-2 -0.05425 0.00000 0.00000 0.18450 0.00000 + 183 11D 0 0.00000 0.43651 1.14697 0.00000 0.06239 + 184 11D+1 0.75960 0.00000 0.00000 -0.02016 0.00000 + 185 11D-1 0.00000 0.41607 -0.00564 0.00000 0.92538 + 186 11D+2 0.00000 0.55062 1.15416 0.00000 -0.67549 + 187 11D-2 0.27555 0.00000 0.00000 -0.66891 0.00000 + 188 12D 0 0.00000 0.11927 1.03491 0.00000 0.12227 + 189 12D+1 -0.00214 0.00000 0.00000 -0.14136 0.00000 + 190 12D-1 0.00000 -0.03466 0.04853 0.00000 0.74887 + 191 12D+2 0.00000 -0.03852 1.04111 0.00000 -0.45513 + 192 12D-2 0.39008 0.00000 0.00000 -0.44477 0.00000 + 193 13F 0 0.00000 0.02093 -0.07201 0.00000 0.14267 + 194 13F+1 -0.51364 0.00000 0.00000 -0.22905 0.00000 + 195 13F-1 0.00000 -0.17941 -0.25557 0.00000 -0.02544 + 196 13F+2 0.00000 -0.09940 -0.22796 0.00000 0.27157 + 197 13F-2 -0.43438 0.00000 0.00000 0.07433 0.00000 + 198 13F+3 -0.02157 0.00000 0.00000 -0.40675 0.00000 + 199 13F-3 0.00000 -0.41351 -0.37848 0.00000 0.28725 + 200 14F 0 0.00000 -0.04240 -0.12092 0.00000 0.03848 + 201 14F+1 0.10895 0.00000 0.00000 -0.04771 0.00000 + 202 14F-1 0.00000 -0.10622 -0.28779 0.00000 -0.09897 + 203 14F+2 0.00000 0.02411 -0.01352 0.00000 0.08970 + 204 14F-2 -0.11808 0.00000 0.00000 0.08136 0.00000 + 205 14F+3 0.07838 0.00000 0.00000 -0.03563 0.00000 + 206 14F-3 0.00000 -0.08994 -0.07248 0.00000 0.09559 + 207 4 H 1S 0.00000 -0.09862 0.09617 0.00000 0.04151 + 208 2S 0.00000 0.20747 0.16685 0.00000 0.81747 + 209 3S 0.00000 -11.04607 -0.66007 0.00000 -0.32519 + 210 4S 0.00000 5.40881 8.40036 0.00000 4.06775 + 211 5S 0.00000 -0.93849 0.10885 0.00000 0.01415 + 212 6PX 0.32238 0.00000 0.00000 -0.51787 0.00000 + 213 6PY 0.00000 0.42112 -0.23360 0.00000 -0.38008 + 214 6PZ 0.00000 -0.09396 -0.06542 0.00000 0.22302 + 215 7PX -0.22516 0.00000 0.00000 0.52702 0.00000 + 216 7PY 0.00000 -0.54575 -0.41484 0.00000 0.36424 + 217 7PZ 0.00000 0.56155 -0.31704 0.00000 -0.08276 + 218 8PX 1.35133 0.00000 0.00000 -1.87809 0.00000 + 219 8PY 0.00000 -1.31513 -3.93189 0.00000 -1.98425 + 220 8PZ 0.00000 2.06126 -1.58162 0.00000 2.09311 + 221 9PX 0.33830 0.00000 0.00000 -0.50543 0.00000 + 222 9PY 0.00000 0.98981 -1.55845 0.00000 0.29013 + 223 9PZ 0.00000 0.50311 -2.62221 0.00000 0.66592 + 224 10D 0 0.00000 -0.06298 -0.23731 0.00000 -0.00067 + 225 10D+1 0.00239 0.00000 0.00000 -0.05860 0.00000 + 226 10D-1 0.00000 -0.08448 -0.03954 0.00000 -0.28424 + 227 10D+2 0.00000 0.21452 -0.14952 0.00000 -0.19051 + 228 10D-2 -0.05425 0.00000 0.00000 0.18450 0.00000 + 229 11D 0 0.00000 -0.43651 1.14697 0.00000 -0.06239 + 230 11D+1 -0.75960 0.00000 0.00000 0.02016 0.00000 + 231 11D-1 0.00000 0.41607 0.00564 0.00000 0.92538 + 232 11D+2 0.00000 -0.55062 1.15416 0.00000 0.67549 + 233 11D-2 0.27555 0.00000 0.00000 -0.66891 0.00000 + 234 12D 0 0.00000 -0.11927 1.03491 0.00000 -0.12227 + 235 12D+1 0.00214 0.00000 0.00000 0.14136 0.00000 + 236 12D-1 0.00000 -0.03466 -0.04853 0.00000 0.74887 + 237 12D+2 0.00000 0.03852 1.04111 0.00000 0.45513 + 238 12D-2 0.39008 0.00000 0.00000 -0.44477 0.00000 + 239 13F 0 0.00000 -0.02093 -0.07201 0.00000 -0.14267 + 240 13F+1 0.51364 0.00000 0.00000 0.22905 0.00000 + 241 13F-1 0.00000 -0.17941 0.25557 0.00000 -0.02544 + 242 13F+2 0.00000 0.09940 -0.22796 0.00000 -0.27157 + 243 13F-2 -0.43438 0.00000 0.00000 0.07433 0.00000 + 244 13F+3 0.02157 0.00000 0.00000 0.40675 0.00000 + 245 13F-3 0.00000 -0.41351 0.37848 0.00000 0.28725 + 246 14F 0 0.00000 0.04240 -0.12092 0.00000 -0.03848 + 247 14F+1 -0.10895 0.00000 0.00000 0.04771 0.00000 + 248 14F-1 0.00000 -0.10622 0.28779 0.00000 -0.09897 + 249 14F+2 0.00000 -0.02411 -0.01352 0.00000 -0.08970 + 250 14F-2 -0.11808 0.00000 0.00000 0.08136 0.00000 + 251 14F+3 -0.07838 0.00000 0.00000 0.03563 0.00000 + 252 14F-3 0.00000 -0.08994 0.07248 0.00000 0.09559 + 253 5 H 1S 0.00000 -0.09862 -0.09617 0.00000 -0.04151 + 254 2S 0.00000 0.20747 -0.16685 0.00000 -0.81747 + 255 3S 0.00000 -11.04607 0.66007 0.00000 0.32519 + 256 4S 0.00000 5.40881 -8.40036 0.00000 -4.06775 + 257 5S 0.00000 -0.93849 -0.10885 0.00000 -0.01415 + 258 6PX -0.32238 0.00000 0.00000 0.51787 0.00000 + 259 6PY 0.00000 -0.42112 -0.23360 0.00000 -0.38008 + 260 6PZ 0.00000 0.09396 -0.06542 0.00000 0.22302 + 261 7PX 0.22516 0.00000 0.00000 -0.52702 0.00000 + 262 7PY 0.00000 0.54575 -0.41484 0.00000 0.36424 + 263 7PZ 0.00000 -0.56155 -0.31704 0.00000 -0.08276 + 264 8PX -1.35133 0.00000 0.00000 1.87809 0.00000 + 265 8PY 0.00000 1.31513 -3.93189 0.00000 -1.98425 + 266 8PZ 0.00000 -2.06126 -1.58162 0.00000 2.09311 + 267 9PX -0.33830 0.00000 0.00000 0.50543 0.00000 + 268 9PY 0.00000 -0.98981 -1.55845 0.00000 0.29013 + 269 9PZ 0.00000 -0.50311 -2.62221 0.00000 0.66592 + 270 10D 0 0.00000 -0.06298 0.23731 0.00000 0.00067 + 271 10D+1 0.00239 0.00000 0.00000 -0.05860 0.00000 + 272 10D-1 0.00000 -0.08448 0.03954 0.00000 0.28424 + 273 10D+2 0.00000 0.21452 0.14952 0.00000 0.19051 + 274 10D-2 -0.05425 0.00000 0.00000 0.18450 0.00000 + 275 11D 0 0.00000 -0.43651 -1.14697 0.00000 0.06239 + 276 11D+1 -0.75960 0.00000 0.00000 0.02016 0.00000 + 277 11D-1 0.00000 0.41607 -0.00564 0.00000 -0.92538 + 278 11D+2 0.00000 -0.55062 -1.15416 0.00000 -0.67549 + 279 11D-2 0.27555 0.00000 0.00000 -0.66891 0.00000 + 280 12D 0 0.00000 -0.11927 -1.03491 0.00000 0.12227 + 281 12D+1 0.00214 0.00000 0.00000 0.14136 0.00000 + 282 12D-1 0.00000 -0.03466 0.04853 0.00000 -0.74887 + 283 12D+2 0.00000 0.03852 -1.04111 0.00000 -0.45513 + 284 12D-2 0.39008 0.00000 0.00000 -0.44477 0.00000 + 285 13F 0 0.00000 0.02093 -0.07201 0.00000 -0.14267 + 286 13F+1 -0.51364 0.00000 0.00000 -0.22905 0.00000 + 287 13F-1 0.00000 0.17941 0.25557 0.00000 -0.02544 + 288 13F+2 0.00000 -0.09940 -0.22796 0.00000 -0.27157 + 289 13F-2 0.43438 0.00000 0.00000 -0.07433 0.00000 + 290 13F+3 -0.02157 0.00000 0.00000 -0.40675 0.00000 + 291 13F-3 0.00000 0.41351 0.37848 0.00000 0.28725 + 292 14F 0 0.00000 -0.04240 -0.12092 0.00000 -0.03848 + 293 14F+1 0.10895 0.00000 0.00000 -0.04771 0.00000 + 294 14F-1 0.00000 0.10622 0.28779 0.00000 -0.09897 + 295 14F+2 0.00000 0.02411 -0.01352 0.00000 -0.08970 + 296 14F-2 0.11808 0.00000 0.00000 -0.08136 0.00000 + 297 14F+3 0.07838 0.00000 0.00000 -0.03563 0.00000 + 298 14F-3 0.00000 0.08994 0.07248 0.00000 0.09559 + 299 6 H 1S 0.00000 0.09862 -0.09617 0.00000 0.04151 + 300 2S 0.00000 -0.20747 -0.16685 0.00000 0.81747 + 301 3S 0.00000 11.04607 0.66007 0.00000 -0.32519 + 302 4S 0.00000 -5.40881 -8.40036 0.00000 4.06775 + 303 5S 0.00000 0.93849 -0.10885 0.00000 0.01415 + 304 6PX 0.32238 0.00000 0.00000 -0.51787 0.00000 + 305 6PY 0.00000 -0.42112 0.23360 0.00000 -0.38008 + 306 6PZ 0.00000 -0.09396 -0.06542 0.00000 -0.22302 + 307 7PX -0.22516 0.00000 0.00000 0.52702 0.00000 + 308 7PY 0.00000 0.54575 0.41484 0.00000 0.36424 + 309 7PZ 0.00000 0.56155 -0.31704 0.00000 0.08276 + 310 8PX 1.35133 0.00000 0.00000 -1.87809 0.00000 + 311 8PY 0.00000 1.31513 3.93189 0.00000 -1.98425 + 312 8PZ 0.00000 2.06126 -1.58162 0.00000 -2.09311 + 313 9PX 0.33830 0.00000 0.00000 -0.50543 0.00000 + 314 9PY 0.00000 -0.98981 1.55845 0.00000 0.29013 + 315 9PZ 0.00000 0.50311 -2.62221 0.00000 -0.66592 + 316 10D 0 0.00000 0.06298 0.23731 0.00000 -0.00067 + 317 10D+1 -0.00239 0.00000 0.00000 0.05860 0.00000 + 318 10D-1 0.00000 -0.08448 -0.03954 0.00000 0.28424 + 319 10D+2 0.00000 -0.21452 0.14952 0.00000 -0.19051 + 320 10D-2 -0.05425 0.00000 0.00000 0.18450 0.00000 + 321 11D 0 0.00000 0.43651 -1.14697 0.00000 -0.06239 + 322 11D+1 0.75960 0.00000 0.00000 -0.02016 0.00000 + 323 11D-1 0.00000 0.41607 0.00564 0.00000 -0.92538 + 324 11D+2 0.00000 0.55062 -1.15416 0.00000 0.67549 + 325 11D-2 0.27555 0.00000 0.00000 -0.66891 0.00000 + 326 12D 0 0.00000 0.11927 -1.03491 0.00000 -0.12227 + 327 12D+1 -0.00214 0.00000 0.00000 -0.14136 0.00000 + 328 12D-1 0.00000 -0.03466 -0.04853 0.00000 -0.74887 + 329 12D+2 0.00000 -0.03852 -1.04111 0.00000 0.45513 + 330 12D-2 0.39008 0.00000 0.00000 -0.44477 0.00000 + 331 13F 0 0.00000 -0.02093 -0.07201 0.00000 0.14267 + 332 13F+1 0.51364 0.00000 0.00000 0.22905 0.00000 + 333 13F-1 0.00000 0.17941 -0.25557 0.00000 -0.02544 + 334 13F+2 0.00000 0.09940 -0.22796 0.00000 0.27157 + 335 13F-2 0.43438 0.00000 0.00000 -0.07433 0.00000 + 336 13F+3 0.02157 0.00000 0.00000 0.40675 0.00000 + 337 13F-3 0.00000 0.41351 -0.37848 0.00000 0.28725 + 338 14F 0 0.00000 0.04240 -0.12092 0.00000 0.03848 + 339 14F+1 -0.10895 0.00000 0.00000 0.04771 0.00000 + 340 14F-1 0.00000 0.10622 -0.28779 0.00000 -0.09897 + 341 14F+2 0.00000 -0.02411 -0.01352 0.00000 0.08970 + 342 14F-2 0.11808 0.00000 0.00000 -0.08136 0.00000 + 343 14F+3 -0.07838 0.00000 0.00000 0.03563 0.00000 + 344 14F-3 0.00000 0.08994 -0.07248 0.00000 0.09559 + 291 292 293 294 295 + (AU)--V (B3U)--V (AG)--V (B2G)--V (B2U)--V + Eigenvalues -- 8.50386 8.57264 8.57525 8.71466 8.72807 + 1 1 C 1S 0.00000 0.00000 0.04238 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.19679 0.00000 0.00000 + 3 3S 0.00000 0.00000 -2.15118 0.00000 0.00000 + 4 4S 0.00000 0.00000 -2.68331 0.00000 0.00000 + 5 5S 0.00000 0.00000 4.47184 0.00000 0.00000 + 6 6S 0.00000 0.00000 -0.18611 0.00000 0.00000 + 7 7PX 0.00000 0.37246 0.00000 -0.23191 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.13046 + 9 7PZ 0.00000 0.00000 0.13495 0.00000 0.00000 + 10 8PX 0.00000 -1.17161 0.00000 0.78082 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.30562 + 12 8PZ 0.00000 0.00000 -0.51034 0.00000 0.00000 + 13 9PX 0.00000 -1.20755 0.00000 -2.01248 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.17410 + 15 9PZ 0.00000 0.00000 -3.15816 0.00000 0.00000 + 16 10PX 0.00000 -0.93586 0.00000 -0.37235 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -3.98335 + 18 10PZ 0.00000 0.00000 0.91169 0.00000 0.00000 + 19 11PX 0.00000 -0.03261 0.00000 0.08675 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.02806 + 21 11PZ 0.00000 0.00000 -0.00772 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.06293 0.00000 0.00000 + 23 12D+1 0.00000 0.00845 0.00000 -0.29586 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.21281 + 25 12D+2 0.00000 0.00000 0.45525 0.00000 0.00000 + 26 12D-2 -0.02247 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.38657 0.00000 0.00000 + 28 13D+1 0.00000 -0.25923 0.00000 1.82437 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.09316 + 30 13D+2 0.00000 0.00000 -0.64958 0.00000 0.00000 + 31 13D-2 -1.00180 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -2.78746 0.00000 0.00000 + 33 14D+1 0.00000 -0.55830 0.00000 3.78079 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -3.14803 + 35 14D+2 0.00000 0.00000 -1.96095 0.00000 0.00000 + 36 14D-2 -1.26488 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -1.66638 0.00000 0.00000 + 38 15D+1 0.00000 -0.09468 0.00000 0.63649 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.45877 + 40 15D+2 0.00000 0.00000 -0.90454 0.00000 0.00000 + 41 15D-2 -0.05916 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.24116 0.00000 0.00000 + 43 16F+1 0.00000 -0.20511 0.00000 0.03134 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.67896 + 45 16F+2 0.00000 0.00000 0.22822 0.00000 0.00000 + 46 16F-2 -0.61007 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.49109 0.00000 -0.43954 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.15521 + 49 17F 0 0.00000 0.00000 -0.38965 0.00000 0.00000 + 50 17F+1 0.00000 0.28545 0.00000 -0.98057 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.17370 + 52 17F+2 0.00000 0.00000 -0.10270 0.00000 0.00000 + 53 17F-2 0.44434 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -0.35529 0.00000 -0.26365 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.04326 + 56 18F 0 0.00000 0.00000 -0.58895 0.00000 0.00000 + 57 18F+1 0.00000 -0.04275 0.00000 -0.81204 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -1.70159 + 59 18F+2 0.00000 0.00000 -0.43601 0.00000 0.00000 + 60 18F-2 -0.44031 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.20317 0.00000 -1.07338 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.08388 + 63 19G 0 0.00000 0.00000 0.35705 0.00000 0.00000 + 64 19G+1 0.00000 -0.01772 0.00000 -0.01568 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.35877 + 66 19G+2 0.00000 0.00000 0.15820 0.00000 0.00000 + 67 19G-2 0.03837 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.23602 0.00000 -0.31839 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.04044 + 70 19G+4 0.00000 0.00000 0.14938 0.00000 0.00000 + 71 19G-4 0.23053 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.23034 0.00000 0.00000 + 73 20G+1 0.00000 -0.40401 0.00000 0.57151 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.71176 + 75 20G+2 0.00000 0.00000 0.36881 0.00000 0.00000 + 76 20G-2 -0.07607 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 -0.45053 0.00000 0.79442 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.08593 + 79 20G+4 0.00000 0.00000 0.20678 0.00000 0.00000 + 80 20G-4 -0.22385 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.04238 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.19679 0.00000 0.00000 + 83 3S 0.00000 0.00000 -2.15118 0.00000 0.00000 + 84 4S 0.00000 0.00000 -2.68331 0.00000 0.00000 + 85 5S 0.00000 0.00000 4.47184 0.00000 0.00000 + 86 6S 0.00000 0.00000 -0.18611 0.00000 0.00000 + 87 7PX 0.00000 0.37246 0.00000 0.23191 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.13046 + 89 7PZ 0.00000 0.00000 -0.13495 0.00000 0.00000 + 90 8PX 0.00000 -1.17161 0.00000 -0.78082 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.30562 + 92 8PZ 0.00000 0.00000 0.51034 0.00000 0.00000 + 93 9PX 0.00000 -1.20755 0.00000 2.01248 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.17410 + 95 9PZ 0.00000 0.00000 3.15816 0.00000 0.00000 + 96 10PX 0.00000 -0.93586 0.00000 0.37235 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -3.98335 + 98 10PZ 0.00000 0.00000 -0.91169 0.00000 0.00000 + 99 11PX 0.00000 -0.03261 0.00000 -0.08675 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -0.02806 + 101 11PZ 0.00000 0.00000 0.00772 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.06293 0.00000 0.00000 + 103 12D+1 0.00000 -0.00845 0.00000 -0.29586 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.21281 + 105 12D+2 0.00000 0.00000 0.45525 0.00000 0.00000 + 106 12D-2 0.02247 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.38657 0.00000 0.00000 + 108 13D+1 0.00000 0.25923 0.00000 1.82437 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 -0.09316 + 110 13D+2 0.00000 0.00000 -0.64958 0.00000 0.00000 + 111 13D-2 1.00180 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -2.78746 0.00000 0.00000 + 113 14D+1 0.00000 0.55830 0.00000 3.78079 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 3.14803 + 115 14D+2 0.00000 0.00000 -1.96095 0.00000 0.00000 + 116 14D-2 1.26488 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -1.66638 0.00000 0.00000 + 118 15D+1 0.00000 0.09468 0.00000 0.63649 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.45877 + 120 15D+2 0.00000 0.00000 -0.90454 0.00000 0.00000 + 121 15D-2 0.05916 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.24116 0.00000 0.00000 + 123 16F+1 0.00000 -0.20511 0.00000 -0.03134 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 -0.67896 + 125 16F+2 0.00000 0.00000 -0.22822 0.00000 0.00000 + 126 16F-2 -0.61007 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.49109 0.00000 0.43954 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 -0.15521 + 129 17F 0 0.00000 0.00000 0.38965 0.00000 0.00000 + 130 17F+1 0.00000 0.28545 0.00000 0.98057 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.17370 + 132 17F+2 0.00000 0.00000 0.10270 0.00000 0.00000 + 133 17F-2 0.44434 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.35529 0.00000 0.26365 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.04326 + 136 18F 0 0.00000 0.00000 0.58895 0.00000 0.00000 + 137 18F+1 0.00000 -0.04275 0.00000 0.81204 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -1.70159 + 139 18F+2 0.00000 0.00000 0.43601 0.00000 0.00000 + 140 18F-2 -0.44031 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.20317 0.00000 1.07338 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 -0.08388 + 143 19G 0 0.00000 0.00000 0.35705 0.00000 0.00000 + 144 19G+1 0.00000 0.01772 0.00000 -0.01568 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.35877 + 146 19G+2 0.00000 0.00000 0.15820 0.00000 0.00000 + 147 19G-2 -0.03837 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 -0.23602 0.00000 -0.31839 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.04044 + 150 19G+4 0.00000 0.00000 0.14938 0.00000 0.00000 + 151 19G-4 -0.23053 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.23034 0.00000 0.00000 + 153 20G+1 0.00000 0.40401 0.00000 0.57151 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.71176 + 155 20G+2 0.00000 0.00000 0.36881 0.00000 0.00000 + 156 20G-2 0.07607 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.45053 0.00000 0.79442 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 -0.08593 + 159 20G+4 0.00000 0.00000 0.20678 0.00000 0.00000 + 160 20G-4 0.22385 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.08114 0.00000 0.03127 + 162 2S 0.00000 0.00000 -0.15022 0.00000 -0.29583 + 163 3S 0.00000 0.00000 -0.35283 0.00000 3.39128 + 164 4S 0.00000 0.00000 -0.87797 0.00000 4.46132 + 165 5S 0.00000 0.00000 0.04259 0.00000 0.05297 + 166 6PX 0.51160 0.56545 0.00000 -0.54955 0.00000 + 167 6PY 0.00000 0.00000 -0.26072 0.00000 -0.19027 + 168 6PZ 0.00000 0.00000 -0.07698 0.00000 0.31880 + 169 7PX -0.63129 -0.83883 0.00000 0.81924 0.00000 + 170 7PY 0.00000 0.00000 -0.00516 0.00000 0.21269 + 171 7PZ 0.00000 0.00000 0.36240 0.00000 -0.24940 + 172 8PX 1.76470 1.22279 0.00000 -2.24071 0.00000 + 173 8PY 0.00000 0.00000 -2.61813 0.00000 -1.82808 + 174 8PZ 0.00000 0.00000 0.99617 0.00000 2.20206 + 175 9PX 0.34911 0.37193 0.00000 -0.67393 0.00000 + 176 9PY 0.00000 0.00000 -1.05264 0.00000 -0.92059 + 177 9PZ 0.00000 0.00000 1.02937 0.00000 -0.04175 + 178 10D 0 0.00000 0.00000 0.16455 0.00000 0.11853 + 179 10D+1 0.18530 0.13005 0.00000 -0.04504 0.00000 + 180 10D-1 0.00000 0.00000 -0.05199 0.00000 0.24879 + 181 10D+2 0.00000 0.00000 0.29697 0.00000 0.29646 + 182 10D-2 0.18786 0.23398 0.00000 -0.30772 0.00000 + 183 11D 0 0.00000 0.00000 -0.76426 0.00000 -0.42728 + 184 11D+1 -0.48889 -0.28596 0.00000 0.44356 0.00000 + 185 11D-1 0.00000 0.00000 0.35557 0.00000 -0.65601 + 186 11D+2 0.00000 0.00000 -0.74853 0.00000 -0.60965 + 187 11D-2 -0.59443 -0.57470 0.00000 0.80113 0.00000 + 188 12D 0 0.00000 0.00000 -0.34410 0.00000 -0.32280 + 189 12D+1 -0.26317 -0.22513 0.00000 0.42343 0.00000 + 190 12D-1 0.00000 0.00000 -0.05862 0.00000 -0.34167 + 191 12D+2 0.00000 0.00000 -0.75604 0.00000 -0.09873 + 192 12D-2 -0.39030 -0.32508 0.00000 0.31030 0.00000 + 193 13F 0 0.00000 0.00000 0.41090 0.00000 -0.07546 + 194 13F+1 0.11773 0.06970 0.00000 -0.13735 0.00000 + 195 13F-1 0.00000 0.00000 0.05028 0.00000 0.33788 + 196 13F+2 0.00000 0.00000 0.33784 0.00000 -0.16040 + 197 13F-2 0.36439 0.26469 0.00000 -0.33476 0.00000 + 198 13F+3 -0.31092 -0.34081 0.00000 0.35996 0.00000 + 199 13F-3 0.00000 0.00000 0.02997 0.00000 0.22631 + 200 14F 0 0.00000 0.00000 -0.01336 0.00000 -0.06314 + 201 14F+1 0.03809 0.09033 0.00000 -0.03474 0.00000 + 202 14F-1 0.00000 0.00000 0.06043 0.00000 0.05887 + 203 14F+2 0.00000 0.00000 0.04924 0.00000 -0.01003 + 204 14F-2 0.13675 0.05515 0.00000 -0.02750 0.00000 + 205 14F+3 -0.03723 -0.16565 0.00000 0.15847 0.00000 + 206 14F-3 0.00000 0.00000 0.13228 0.00000 0.07808 + 207 4 H 1S 0.00000 0.00000 -0.08114 0.00000 -0.03127 + 208 2S 0.00000 0.00000 -0.15022 0.00000 0.29583 + 209 3S 0.00000 0.00000 -0.35283 0.00000 -3.39128 + 210 4S 0.00000 0.00000 -0.87797 0.00000 -4.46132 + 211 5S 0.00000 0.00000 0.04259 0.00000 -0.05297 + 212 6PX -0.51160 0.56545 0.00000 -0.54955 0.00000 + 213 6PY 0.00000 0.00000 0.26072 0.00000 -0.19027 + 214 6PZ 0.00000 0.00000 -0.07698 0.00000 -0.31880 + 215 7PX 0.63129 -0.83883 0.00000 0.81924 0.00000 + 216 7PY 0.00000 0.00000 0.00516 0.00000 0.21269 + 217 7PZ 0.00000 0.00000 0.36240 0.00000 0.24940 + 218 8PX -1.76470 1.22279 0.00000 -2.24071 0.00000 + 219 8PY 0.00000 0.00000 2.61813 0.00000 -1.82808 + 220 8PZ 0.00000 0.00000 0.99617 0.00000 -2.20206 + 221 9PX -0.34911 0.37193 0.00000 -0.67393 0.00000 + 222 9PY 0.00000 0.00000 1.05264 0.00000 -0.92059 + 223 9PZ 0.00000 0.00000 1.02937 0.00000 0.04175 + 224 10D 0 0.00000 0.00000 0.16455 0.00000 -0.11853 + 225 10D+1 -0.18530 0.13005 0.00000 -0.04504 0.00000 + 226 10D-1 0.00000 0.00000 0.05199 0.00000 0.24879 + 227 10D+2 0.00000 0.00000 0.29697 0.00000 -0.29646 + 228 10D-2 0.18786 -0.23398 0.00000 0.30772 0.00000 + 229 11D 0 0.00000 0.00000 -0.76426 0.00000 0.42728 + 230 11D+1 0.48889 -0.28596 0.00000 0.44356 0.00000 + 231 11D-1 0.00000 0.00000 -0.35557 0.00000 -0.65601 + 232 11D+2 0.00000 0.00000 -0.74853 0.00000 0.60965 + 233 11D-2 -0.59443 0.57470 0.00000 -0.80113 0.00000 + 234 12D 0 0.00000 0.00000 -0.34410 0.00000 0.32280 + 235 12D+1 0.26317 -0.22513 0.00000 0.42343 0.00000 + 236 12D-1 0.00000 0.00000 0.05862 0.00000 -0.34167 + 237 12D+2 0.00000 0.00000 -0.75604 0.00000 0.09873 + 238 12D-2 -0.39030 0.32508 0.00000 -0.31030 0.00000 + 239 13F 0 0.00000 0.00000 0.41090 0.00000 0.07546 + 240 13F+1 -0.11773 0.06970 0.00000 -0.13735 0.00000 + 241 13F-1 0.00000 0.00000 -0.05028 0.00000 0.33788 + 242 13F+2 0.00000 0.00000 0.33784 0.00000 0.16040 + 243 13F-2 0.36439 -0.26469 0.00000 0.33476 0.00000 + 244 13F+3 0.31092 -0.34081 0.00000 0.35996 0.00000 + 245 13F-3 0.00000 0.00000 -0.02997 0.00000 0.22631 + 246 14F 0 0.00000 0.00000 -0.01336 0.00000 0.06314 + 247 14F+1 -0.03809 0.09033 0.00000 -0.03474 0.00000 + 248 14F-1 0.00000 0.00000 -0.06043 0.00000 0.05887 + 249 14F+2 0.00000 0.00000 0.04924 0.00000 0.01003 + 250 14F-2 0.13675 -0.05515 0.00000 0.02750 0.00000 + 251 14F+3 0.03723 -0.16565 0.00000 0.15847 0.00000 + 252 14F-3 0.00000 0.00000 -0.13228 0.00000 0.07808 + 253 5 H 1S 0.00000 0.00000 -0.08114 0.00000 0.03127 + 254 2S 0.00000 0.00000 -0.15022 0.00000 -0.29583 + 255 3S 0.00000 0.00000 -0.35283 0.00000 3.39128 + 256 4S 0.00000 0.00000 -0.87797 0.00000 4.46132 + 257 5S 0.00000 0.00000 0.04259 0.00000 0.05297 + 258 6PX -0.51160 0.56545 0.00000 0.54955 0.00000 + 259 6PY 0.00000 0.00000 -0.26072 0.00000 -0.19027 + 260 6PZ 0.00000 0.00000 0.07698 0.00000 -0.31880 + 261 7PX 0.63129 -0.83883 0.00000 -0.81924 0.00000 + 262 7PY 0.00000 0.00000 -0.00516 0.00000 0.21269 + 263 7PZ 0.00000 0.00000 -0.36240 0.00000 0.24940 + 264 8PX -1.76470 1.22279 0.00000 2.24071 0.00000 + 265 8PY 0.00000 0.00000 -2.61813 0.00000 -1.82808 + 266 8PZ 0.00000 0.00000 -0.99617 0.00000 -2.20206 + 267 9PX -0.34911 0.37193 0.00000 0.67393 0.00000 + 268 9PY 0.00000 0.00000 -1.05264 0.00000 -0.92059 + 269 9PZ 0.00000 0.00000 -1.02937 0.00000 0.04175 + 270 10D 0 0.00000 0.00000 0.16455 0.00000 0.11853 + 271 10D+1 0.18530 -0.13005 0.00000 -0.04504 0.00000 + 272 10D-1 0.00000 0.00000 0.05199 0.00000 -0.24879 + 273 10D+2 0.00000 0.00000 0.29697 0.00000 0.29646 + 274 10D-2 -0.18786 0.23398 0.00000 0.30772 0.00000 + 275 11D 0 0.00000 0.00000 -0.76426 0.00000 -0.42728 + 276 11D+1 -0.48889 0.28596 0.00000 0.44356 0.00000 + 277 11D-1 0.00000 0.00000 -0.35557 0.00000 0.65601 + 278 11D+2 0.00000 0.00000 -0.74853 0.00000 -0.60965 + 279 11D-2 0.59443 -0.57470 0.00000 -0.80113 0.00000 + 280 12D 0 0.00000 0.00000 -0.34410 0.00000 -0.32280 + 281 12D+1 -0.26317 0.22513 0.00000 0.42343 0.00000 + 282 12D-1 0.00000 0.00000 0.05862 0.00000 0.34167 + 283 12D+2 0.00000 0.00000 -0.75604 0.00000 -0.09873 + 284 12D-2 0.39030 -0.32508 0.00000 -0.31030 0.00000 + 285 13F 0 0.00000 0.00000 -0.41090 0.00000 0.07546 + 286 13F+1 -0.11773 0.06970 0.00000 0.13735 0.00000 + 287 13F-1 0.00000 0.00000 0.05028 0.00000 0.33788 + 288 13F+2 0.00000 0.00000 -0.33784 0.00000 0.16040 + 289 13F-2 0.36439 -0.26469 0.00000 -0.33476 0.00000 + 290 13F+3 0.31092 -0.34081 0.00000 -0.35996 0.00000 + 291 13F-3 0.00000 0.00000 0.02997 0.00000 0.22631 + 292 14F 0 0.00000 0.00000 0.01336 0.00000 0.06314 + 293 14F+1 -0.03809 0.09033 0.00000 0.03474 0.00000 + 294 14F-1 0.00000 0.00000 0.06043 0.00000 0.05887 + 295 14F+2 0.00000 0.00000 -0.04924 0.00000 0.01003 + 296 14F-2 0.13675 -0.05515 0.00000 -0.02750 0.00000 + 297 14F+3 0.03723 -0.16565 0.00000 -0.15847 0.00000 + 298 14F-3 0.00000 0.00000 0.13228 0.00000 0.07808 + 299 6 H 1S 0.00000 0.00000 -0.08114 0.00000 -0.03127 + 300 2S 0.00000 0.00000 -0.15022 0.00000 0.29583 + 301 3S 0.00000 0.00000 -0.35283 0.00000 -3.39128 + 302 4S 0.00000 0.00000 -0.87797 0.00000 -4.46132 + 303 5S 0.00000 0.00000 0.04259 0.00000 -0.05297 + 304 6PX 0.51160 0.56545 0.00000 0.54955 0.00000 + 305 6PY 0.00000 0.00000 0.26072 0.00000 -0.19027 + 306 6PZ 0.00000 0.00000 0.07698 0.00000 0.31880 + 307 7PX -0.63129 -0.83883 0.00000 -0.81924 0.00000 + 308 7PY 0.00000 0.00000 0.00516 0.00000 0.21269 + 309 7PZ 0.00000 0.00000 -0.36240 0.00000 -0.24940 + 310 8PX 1.76470 1.22279 0.00000 2.24071 0.00000 + 311 8PY 0.00000 0.00000 2.61813 0.00000 -1.82808 + 312 8PZ 0.00000 0.00000 -0.99617 0.00000 2.20206 + 313 9PX 0.34911 0.37193 0.00000 0.67393 0.00000 + 314 9PY 0.00000 0.00000 1.05264 0.00000 -0.92059 + 315 9PZ 0.00000 0.00000 -1.02937 0.00000 -0.04175 + 316 10D 0 0.00000 0.00000 0.16455 0.00000 -0.11853 + 317 10D+1 -0.18530 -0.13005 0.00000 -0.04504 0.00000 + 318 10D-1 0.00000 0.00000 -0.05199 0.00000 -0.24879 + 319 10D+2 0.00000 0.00000 0.29697 0.00000 -0.29646 + 320 10D-2 -0.18786 -0.23398 0.00000 -0.30772 0.00000 + 321 11D 0 0.00000 0.00000 -0.76426 0.00000 0.42728 + 322 11D+1 0.48889 0.28596 0.00000 0.44356 0.00000 + 323 11D-1 0.00000 0.00000 0.35557 0.00000 0.65601 + 324 11D+2 0.00000 0.00000 -0.74853 0.00000 0.60965 + 325 11D-2 0.59443 0.57470 0.00000 0.80113 0.00000 + 326 12D 0 0.00000 0.00000 -0.34410 0.00000 0.32280 + 327 12D+1 0.26317 0.22513 0.00000 0.42343 0.00000 + 328 12D-1 0.00000 0.00000 -0.05862 0.00000 0.34167 + 329 12D+2 0.00000 0.00000 -0.75604 0.00000 0.09873 + 330 12D-2 0.39030 0.32508 0.00000 0.31030 0.00000 + 331 13F 0 0.00000 0.00000 -0.41090 0.00000 -0.07546 + 332 13F+1 0.11773 0.06970 0.00000 0.13735 0.00000 + 333 13F-1 0.00000 0.00000 -0.05028 0.00000 0.33788 + 334 13F+2 0.00000 0.00000 -0.33784 0.00000 -0.16040 + 335 13F-2 0.36439 0.26469 0.00000 0.33476 0.00000 + 336 13F+3 -0.31092 -0.34081 0.00000 -0.35996 0.00000 + 337 13F-3 0.00000 0.00000 -0.02997 0.00000 0.22631 + 338 14F 0 0.00000 0.00000 0.01336 0.00000 -0.06314 + 339 14F+1 0.03809 0.09033 0.00000 0.03474 0.00000 + 340 14F-1 0.00000 0.00000 -0.06043 0.00000 0.05887 + 341 14F+2 0.00000 0.00000 -0.04924 0.00000 -0.01003 + 342 14F-2 0.13675 0.05515 0.00000 0.02750 0.00000 + 343 14F+3 -0.03723 -0.16565 0.00000 -0.15847 0.00000 + 344 14F-3 0.00000 0.00000 -0.13228 0.00000 0.07808 + 296 297 298 299 300 + (B1U)--V (B3G)--V (AG)--V (B2U)--V (B3G)--V + Eigenvalues -- 8.74546 8.80920 8.83353 8.85259 8.90970 + 1 1 C 1S 0.01291 0.00000 -0.04295 0.00000 0.00000 + 2 2S 0.00720 0.00000 0.08733 0.00000 0.00000 + 3 3S -0.42193 0.00000 -0.01592 0.00000 0.00000 + 4 4S 2.58624 0.00000 2.70278 0.00000 0.00000 + 5 5S 6.45329 0.00000 5.84530 0.00000 0.00000 + 6 6S -0.44151 0.00000 0.12999 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.62654 0.00000 0.51962 0.38471 + 9 7PZ -0.22211 0.00000 -0.26029 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 -3.90018 0.00000 -2.18813 -3.80177 + 12 8PZ 1.32768 0.00000 0.52646 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 7.18172 0.00000 -0.60390 20.17922 + 15 9PZ -5.24623 0.00000 0.64925 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 21.92295 0.00000 0.61423 14.22033 + 18 10PZ -5.28822 0.00000 2.34876 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.60355 0.00000 0.11761 0.07980 + 21 11PZ -0.12150 0.00000 0.16415 0.00000 0.00000 + 22 12D 0 0.07241 0.00000 0.77504 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.07386 0.00000 0.31954 0.76982 + 25 12D+2 0.49575 0.00000 0.12192 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.46719 0.00000 -0.28364 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 -2.29429 0.00000 0.44536 -6.31345 + 30 13D+2 -1.51867 0.00000 -0.26152 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.23780 0.00000 -1.29523 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 -3.37436 0.00000 -1.79606 -4.44193 + 35 14D+2 -1.18164 0.00000 -0.83729 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00137 0.00000 -1.20962 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 1.54248 0.00000 -0.96231 1.17487 + 40 15D+2 0.13360 0.00000 -0.59469 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.27110 0.00000 0.12816 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.06470 0.00000 -0.06282 -0.60652 + 45 16F+2 -0.34913 0.00000 -0.14136 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.42193 0.00000 0.33586 0.04103 + 49 17F 0 1.75182 0.00000 0.32865 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 2.70895 0.00000 -0.10292 5.32242 + 52 17F+2 2.77620 0.00000 0.47031 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 -0.49020 0.00000 -0.87983 -0.64513 + 56 18F 0 0.33096 0.00000 -0.56135 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 1.78802 0.00000 1.04592 0.75718 + 59 18F+2 0.81157 0.00000 -0.64062 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 -0.45954 0.00000 -0.20268 -0.61616 + 63 19G 0 0.46335 0.00000 -0.45917 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 -0.04254 0.00000 -0.36314 -0.56195 + 66 19G+2 0.05267 0.00000 -0.28797 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.17649 0.00000 0.03865 0.11011 + 70 19G+4 0.37588 0.00000 -0.03165 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.66653 0.00000 0.86882 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 -0.96767 0.00000 -1.51131 -1.66423 + 75 20G+2 -1.09727 0.00000 1.05691 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.41719 0.00000 -0.47551 -1.28171 + 79 20G+4 -0.08471 0.00000 0.00714 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.01291 0.00000 -0.04295 0.00000 0.00000 + 82 2S -0.00720 0.00000 0.08733 0.00000 0.00000 + 83 3S 0.42193 0.00000 -0.01592 0.00000 0.00000 + 84 4S -2.58624 0.00000 2.70278 0.00000 0.00000 + 85 5S -6.45329 0.00000 5.84530 0.00000 0.00000 + 86 6S 0.44151 0.00000 0.12999 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 -0.62654 0.00000 0.51962 -0.38471 + 89 7PZ -0.22211 0.00000 0.26029 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 3.90018 0.00000 -2.18813 3.80177 + 92 8PZ 1.32768 0.00000 -0.52646 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 -7.18172 0.00000 -0.60390 -20.17922 + 95 9PZ -5.24623 0.00000 -0.64925 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 -21.92295 0.00000 0.61423 -14.22033 + 98 10PZ -5.28822 0.00000 -2.34876 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 -0.60355 0.00000 0.11761 -0.07980 + 101 11PZ -0.12150 0.00000 -0.16415 0.00000 0.00000 + 102 12D 0 -0.07241 0.00000 0.77504 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.07386 0.00000 -0.31954 0.76982 + 105 12D+2 -0.49575 0.00000 0.12192 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.46719 0.00000 -0.28364 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 -2.29429 0.00000 -0.44536 -6.31345 + 110 13D+2 1.51867 0.00000 -0.26152 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.23780 0.00000 -1.29523 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 -3.37436 0.00000 1.79606 -4.44193 + 115 14D+2 1.18164 0.00000 -0.83729 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00137 0.00000 -1.20962 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 1.54248 0.00000 0.96231 1.17487 + 120 15D+2 -0.13360 0.00000 -0.59469 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.27110 0.00000 -0.12816 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.06470 0.00000 -0.06282 0.60652 + 125 16F+2 -0.34913 0.00000 0.14136 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 -0.42193 0.00000 0.33586 -0.04103 + 129 17F 0 1.75182 0.00000 -0.32865 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -2.70895 0.00000 -0.10292 -5.32242 + 132 17F+2 2.77620 0.00000 -0.47031 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.49020 0.00000 -0.87983 0.64513 + 136 18F 0 0.33096 0.00000 0.56135 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -1.78802 0.00000 1.04592 -0.75718 + 139 18F+2 0.81157 0.00000 0.64062 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.45954 0.00000 -0.20268 0.61616 + 143 19G 0 -0.46335 0.00000 -0.45917 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.04254 0.00000 0.36314 -0.56195 + 146 19G+2 -0.05267 0.00000 -0.28797 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.17649 0.00000 -0.03865 0.11011 + 150 19G+4 -0.37588 0.00000 -0.03165 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.66653 0.00000 0.86882 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 -0.96767 0.00000 1.51131 -1.66423 + 155 20G+2 1.09727 0.00000 1.05691 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.41719 0.00000 0.47551 -1.28171 + 159 20G+4 0.08471 0.00000 0.00714 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.06319 0.05679 -0.00190 0.02710 0.13054 + 162 2S 1.05395 -1.63926 0.64171 -1.41145 -2.56434 + 163 3S 0.31475 1.94090 -3.25845 2.72881 -2.14489 + 164 4S 1.58101 -18.50525 -1.74666 0.12655 -12.14834 + 165 5S 0.08445 -0.43640 -0.02440 -0.07919 -0.13816 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.17055 -0.06087 -0.06979 0.26025 0.10892 + 168 6PZ -0.00757 -0.26282 -0.34927 -0.16904 0.34288 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.11871 -0.16974 0.08308 -0.55623 -0.50804 + 171 7PZ -0.12432 0.04035 0.85401 0.76621 -0.91771 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.07378 -2.57043 0.57835 -1.82683 -1.66800 + 174 8PZ 0.83236 -2.77491 0.39275 -0.34677 1.12982 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.26818 2.14102 -0.26774 -0.33223 1.17965 + 177 9PZ 0.29814 1.50678 0.63405 0.65835 1.41379 + 178 10D 0 0.06552 -0.07654 -0.17794 0.27351 0.22684 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.19185 -0.38623 0.01737 -0.18305 -0.00996 + 181 10D+2 -0.01448 0.09665 0.12936 0.03789 0.19502 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.69233 0.32570 0.34002 -0.24527 -0.59641 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.41595 1.54889 0.02598 0.08147 0.88666 + 186 11D+2 0.32825 -0.78391 0.20548 -0.54627 -1.25858 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.06887 0.12714 0.10391 -0.52504 -0.41889 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.33643 0.96526 -0.19031 0.19963 0.36515 + 191 12D+2 -0.00357 -0.63951 -0.15239 -0.23651 -0.56690 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.51206 0.15336 -0.12166 -0.29661 0.29430 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.13001 -0.35245 -0.37697 -0.19205 0.36496 + 196 13F+2 0.05359 0.30121 0.06326 -0.03487 0.12602 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 -0.25043 0.15963 -0.17925 0.04987 0.28858 + 200 14F 0 -0.08708 0.07839 -0.07143 0.15857 0.12760 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.21704 -0.17635 0.00559 0.10783 -0.01223 + 203 14F+2 -0.16302 0.26762 0.07582 0.08311 0.33862 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.00289 0.12357 0.03741 -0.00941 0.19801 + 207 4 H 1S 0.06319 -0.05679 -0.00190 -0.02710 -0.13054 + 208 2S 1.05395 1.63926 0.64171 1.41145 2.56434 + 209 3S 0.31475 -1.94090 -3.25845 -2.72881 2.14489 + 210 4S 1.58101 18.50525 -1.74666 -0.12655 12.14834 + 211 5S 0.08445 0.43640 -0.02440 0.07919 0.13816 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.17055 -0.06087 0.06979 0.26025 0.10892 + 214 6PZ -0.00757 0.26282 -0.34927 0.16904 -0.34288 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.11871 -0.16974 -0.08308 -0.55623 -0.50804 + 217 7PZ -0.12432 -0.04035 0.85401 -0.76621 0.91771 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY -0.07378 -2.57043 -0.57835 -1.82683 -1.66800 + 220 8PZ 0.83236 2.77491 0.39275 0.34677 -1.12982 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.26818 2.14102 0.26774 -0.33223 1.17965 + 223 9PZ 0.29814 -1.50678 0.63405 -0.65835 -1.41379 + 224 10D 0 0.06552 0.07654 -0.17794 -0.27351 -0.22684 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.19185 -0.38623 -0.01737 -0.18305 -0.00996 + 227 10D+2 -0.01448 -0.09665 0.12936 -0.03789 -0.19502 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.69233 -0.32570 0.34002 0.24527 0.59641 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.41595 1.54889 -0.02598 0.08147 0.88666 + 232 11D+2 0.32825 0.78391 0.20548 0.54627 1.25858 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.06887 -0.12714 0.10391 0.52504 0.41889 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.33643 0.96526 0.19031 0.19963 0.36515 + 237 12D+2 -0.00357 0.63951 -0.15239 0.23651 0.56690 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.51206 -0.15336 -0.12166 0.29661 -0.29430 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.13001 -0.35245 0.37697 -0.19205 0.36496 + 242 13F+2 0.05359 -0.30121 0.06326 0.03487 -0.12602 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.25043 0.15963 0.17925 0.04987 0.28858 + 246 14F 0 -0.08708 -0.07839 -0.07143 -0.15857 -0.12760 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.21704 -0.17635 -0.00559 0.10783 -0.01223 + 249 14F+2 -0.16302 -0.26762 0.07582 -0.08311 -0.33862 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00289 0.12357 -0.03741 -0.00941 0.19801 + 253 5 H 1S -0.06319 -0.05679 -0.00190 0.02710 -0.13054 + 254 2S -1.05395 1.63926 0.64171 -1.41145 2.56434 + 255 3S -0.31475 -1.94090 -3.25845 2.72881 2.14489 + 256 4S -1.58101 18.50525 -1.74666 0.12655 12.14834 + 257 5S -0.08445 0.43640 -0.02440 -0.07919 0.13816 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.17055 0.06087 -0.06979 0.26025 -0.10892 + 260 6PZ -0.00757 -0.26282 0.34927 0.16904 0.34288 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.11871 0.16974 0.08308 -0.55623 0.50804 + 263 7PZ -0.12432 0.04035 -0.85401 -0.76621 -0.91771 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.07378 2.57043 0.57835 -1.82683 1.66800 + 266 8PZ 0.83236 -2.77491 -0.39275 0.34677 1.12982 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.26818 -2.14102 -0.26774 -0.33223 -1.17965 + 269 9PZ 0.29814 1.50678 -0.63405 -0.65835 1.41379 + 270 10D 0 -0.06552 0.07654 -0.17794 0.27351 -0.22684 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.19185 -0.38623 -0.01737 0.18305 -0.00996 + 273 10D+2 0.01448 -0.09665 0.12936 0.03789 -0.19502 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.69233 -0.32570 0.34002 -0.24527 0.59641 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.41595 1.54889 -0.02598 -0.08147 0.88666 + 278 11D+2 -0.32825 0.78391 0.20548 -0.54627 1.25858 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.06887 -0.12714 0.10391 -0.52504 0.41889 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.33643 0.96526 0.19031 -0.19963 0.36515 + 283 12D+2 0.00357 0.63951 -0.15239 -0.23651 0.56690 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.51206 0.15336 0.12166 0.29661 0.29430 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 -0.13001 0.35245 -0.37697 -0.19205 -0.36496 + 288 13F+2 0.05359 0.30121 -0.06326 0.03487 0.12602 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.25043 -0.15963 -0.17925 0.04987 -0.28858 + 292 14F 0 -0.08708 0.07839 0.07143 -0.15857 0.12760 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.21704 0.17635 0.00559 0.10783 0.01223 + 295 14F+2 -0.16302 0.26762 -0.07582 -0.08311 0.33862 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00289 -0.12357 0.03741 -0.00941 -0.19801 + 299 6 H 1S -0.06319 0.05679 -0.00190 -0.02710 0.13054 + 300 2S -1.05395 -1.63926 0.64171 1.41145 -2.56434 + 301 3S -0.31475 1.94090 -3.25845 -2.72881 -2.14489 + 302 4S -1.58101 -18.50525 -1.74666 -0.12655 -12.14834 + 303 5S -0.08445 -0.43640 -0.02440 0.07919 -0.13816 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY -0.17055 0.06087 0.06979 0.26025 -0.10892 + 306 6PZ -0.00757 0.26282 0.34927 -0.16904 -0.34288 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.11871 0.16974 -0.08308 -0.55623 0.50804 + 309 7PZ -0.12432 -0.04035 -0.85401 0.76621 0.91771 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.07378 2.57043 -0.57835 -1.82683 1.66800 + 312 8PZ 0.83236 2.77491 -0.39275 -0.34677 -1.12982 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.26818 -2.14102 0.26774 -0.33223 -1.17965 + 315 9PZ 0.29814 -1.50678 -0.63405 0.65835 -1.41379 + 316 10D 0 -0.06552 -0.07654 -0.17794 -0.27351 0.22684 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.19185 -0.38623 0.01737 0.18305 -0.00996 + 319 10D+2 0.01448 0.09665 0.12936 -0.03789 0.19502 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.69233 0.32570 0.34002 0.24527 -0.59641 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.41595 1.54889 0.02598 -0.08147 0.88666 + 324 11D+2 -0.32825 -0.78391 0.20548 0.54627 -1.25858 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.06887 0.12714 0.10391 0.52504 -0.41889 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.33643 0.96526 -0.19031 -0.19963 0.36515 + 329 12D+2 0.00357 -0.63951 -0.15239 0.23651 -0.56690 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.51206 -0.15336 0.12166 -0.29661 -0.29430 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.13001 0.35245 0.37697 -0.19205 -0.36496 + 334 13F+2 0.05359 -0.30121 -0.06326 -0.03487 -0.12602 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.25043 -0.15963 0.17925 0.04987 -0.28858 + 338 14F 0 -0.08708 -0.07839 0.07143 0.15857 -0.12760 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.21704 0.17635 -0.00559 0.10783 0.01223 + 341 14F+2 -0.16302 -0.26762 -0.07582 0.08311 -0.33862 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.00289 -0.12357 -0.03741 -0.00941 -0.19801 + 301 302 303 304 305 + (B1U)--V (AU)--V (B3U)--V (AG)--V (B2G)--V + Eigenvalues -- 8.93440 9.04712 9.08443 9.12503 9.13436 + 1 1 C 1S -0.00463 0.00000 0.00000 0.05803 0.00000 + 2 2S -0.09922 0.00000 0.00000 -0.12354 0.00000 + 3 3S -2.59468 0.00000 0.00000 -2.71745 0.00000 + 4 4S 14.77011 0.00000 0.00000 8.40652 0.00000 + 5 5S 9.07858 0.00000 0.00000 6.83107 0.00000 + 6 6S 6.57234 0.00000 0.00000 0.48337 0.00000 + 7 7PX 0.00000 0.00000 0.02751 0.00000 -0.32406 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.15537 0.00000 0.00000 -0.35839 0.00000 + 10 8PX 0.00000 0.00000 -0.05609 0.00000 0.47990 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -1.65234 0.00000 0.00000 1.42401 0.00000 + 13 9PX 0.00000 0.00000 0.19770 0.00000 3.97806 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -12.39491 0.00000 0.00000 1.26404 0.00000 + 16 10PX 0.00000 0.00000 0.03574 0.00000 2.34884 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 9.67479 0.00000 0.00000 1.21123 0.00000 + 19 11PX 0.00000 0.00000 0.00119 0.00000 0.19706 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ -0.64147 0.00000 0.00000 0.02735 0.00000 + 22 12D 0 -0.28649 0.00000 0.00000 -0.08565 0.00000 + 23 12D+1 0.00000 0.00000 0.02549 0.00000 0.62303 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.16148 0.00000 0.00000 0.63023 0.00000 + 26 12D-2 0.00000 -0.34216 0.00000 0.00000 0.00000 + 27 13D 0 3.09505 0.00000 0.00000 0.20911 0.00000 + 28 13D+1 0.00000 0.00000 0.03294 0.00000 -2.26794 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.65550 0.00000 0.00000 -1.43839 0.00000 + 31 13D-2 0.00000 1.46911 0.00000 0.00000 0.00000 + 32 14D 0 5.71018 0.00000 0.00000 -0.58924 0.00000 + 33 14D+1 0.00000 0.00000 1.15674 0.00000 -3.51658 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 4.17253 0.00000 0.00000 -2.20405 0.00000 + 36 14D-2 0.00000 2.99125 0.00000 0.00000 0.00000 + 37 15D 0 -0.78669 0.00000 0.00000 0.03523 0.00000 + 38 15D+1 0.00000 0.00000 0.03414 0.00000 -0.61801 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 -1.43245 0.00000 0.00000 -0.04078 0.00000 + 41 15D-2 0.00000 1.09401 0.00000 0.00000 0.00000 + 42 16F 0 0.32537 0.00000 0.00000 0.01489 0.00000 + 43 16F+1 0.00000 0.00000 -0.14895 0.00000 0.71827 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.23352 0.00000 0.00000 -0.00773 0.00000 + 46 16F-2 0.00000 0.13629 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.06369 0.00000 0.05980 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 -2.57699 0.00000 0.00000 -0.44392 0.00000 + 50 17F+1 0.00000 0.00000 0.47128 0.00000 0.86436 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 -2.36059 0.00000 0.00000 -0.32046 0.00000 + 53 17F-2 0.00000 -0.66287 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.35351 0.00000 -0.51942 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 -3.89411 0.00000 0.00000 -0.26152 0.00000 + 57 18F+1 0.00000 0.00000 0.16146 0.00000 0.15247 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 -4.58983 0.00000 0.00000 -0.34428 0.00000 + 60 18F-2 0.00000 -1.41822 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.16665 0.00000 -0.26331 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 -0.01030 0.00000 0.00000 -0.02464 0.00000 + 64 19G+1 0.00000 0.00000 -0.17351 0.00000 -0.79141 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 -0.32355 0.00000 0.00000 -0.14495 0.00000 + 67 19G-2 0.00000 0.90915 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.12826 0.00000 -0.07132 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00099 0.00000 0.00000 -0.11724 0.00000 + 71 19G-4 0.00000 0.27448 0.00000 0.00000 0.00000 + 72 20G 0 1.19349 0.00000 0.00000 0.67895 0.00000 + 73 20G+1 0.00000 0.00000 0.37461 0.00000 -0.09080 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 1.67035 0.00000 0.00000 0.63496 0.00000 + 76 20G-2 0.00000 1.57395 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.14346 0.00000 0.53431 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.21517 0.00000 0.00000 0.44133 0.00000 + 80 20G-4 0.00000 0.43910 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00463 0.00000 0.00000 0.05803 0.00000 + 82 2S 0.09922 0.00000 0.00000 -0.12354 0.00000 + 83 3S 2.59468 0.00000 0.00000 -2.71745 0.00000 + 84 4S -14.77011 0.00000 0.00000 8.40652 0.00000 + 85 5S -9.07858 0.00000 0.00000 6.83107 0.00000 + 86 6S -6.57234 0.00000 0.00000 0.48337 0.00000 + 87 7PX 0.00000 0.00000 0.02751 0.00000 0.32406 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.15537 0.00000 0.00000 0.35839 0.00000 + 90 8PX 0.00000 0.00000 -0.05609 0.00000 -0.47990 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ -1.65234 0.00000 0.00000 -1.42401 0.00000 + 93 9PX 0.00000 0.00000 0.19770 0.00000 -3.97806 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ -12.39491 0.00000 0.00000 -1.26404 0.00000 + 96 10PX 0.00000 0.00000 0.03574 0.00000 -2.34884 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 9.67479 0.00000 0.00000 -1.21123 0.00000 + 99 11PX 0.00000 0.00000 0.00119 0.00000 -0.19706 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.64147 0.00000 0.00000 -0.02735 0.00000 + 102 12D 0 0.28649 0.00000 0.00000 -0.08565 0.00000 + 103 12D+1 0.00000 0.00000 -0.02549 0.00000 0.62303 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 -0.16148 0.00000 0.00000 0.63023 0.00000 + 106 12D-2 0.00000 0.34216 0.00000 0.00000 0.00000 + 107 13D 0 -3.09505 0.00000 0.00000 0.20911 0.00000 + 108 13D+1 0.00000 0.00000 -0.03294 0.00000 -2.26794 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 -0.65550 0.00000 0.00000 -1.43839 0.00000 + 111 13D-2 0.00000 -1.46911 0.00000 0.00000 0.00000 + 112 14D 0 -5.71018 0.00000 0.00000 -0.58924 0.00000 + 113 14D+1 0.00000 0.00000 -1.15674 0.00000 -3.51658 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 -4.17253 0.00000 0.00000 -2.20405 0.00000 + 116 14D-2 0.00000 -2.99125 0.00000 0.00000 0.00000 + 117 15D 0 0.78669 0.00000 0.00000 0.03523 0.00000 + 118 15D+1 0.00000 0.00000 -0.03414 0.00000 -0.61801 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 1.43245 0.00000 0.00000 -0.04078 0.00000 + 121 15D-2 0.00000 -1.09401 0.00000 0.00000 0.00000 + 122 16F 0 0.32537 0.00000 0.00000 -0.01489 0.00000 + 123 16F+1 0.00000 0.00000 -0.14895 0.00000 -0.71827 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.23352 0.00000 0.00000 0.00773 0.00000 + 126 16F-2 0.00000 0.13629 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.06369 0.00000 -0.05980 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -2.57699 0.00000 0.00000 0.44392 0.00000 + 130 17F+1 0.00000 0.00000 0.47128 0.00000 -0.86436 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 -2.36059 0.00000 0.00000 0.32046 0.00000 + 133 17F-2 0.00000 -0.66287 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.35351 0.00000 0.51942 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -3.89411 0.00000 0.00000 0.26152 0.00000 + 137 18F+1 0.00000 0.00000 0.16146 0.00000 -0.15247 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 -4.58983 0.00000 0.00000 0.34428 0.00000 + 140 18F-2 0.00000 -1.41822 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.16665 0.00000 0.26331 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.01030 0.00000 0.00000 -0.02464 0.00000 + 144 19G+1 0.00000 0.00000 0.17351 0.00000 -0.79141 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.32355 0.00000 0.00000 -0.14495 0.00000 + 147 19G-2 0.00000 -0.90915 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 -0.12826 0.00000 -0.07132 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 -0.00099 0.00000 0.00000 -0.11724 0.00000 + 151 19G-4 0.00000 -0.27448 0.00000 0.00000 0.00000 + 152 20G 0 -1.19349 0.00000 0.00000 0.67895 0.00000 + 153 20G+1 0.00000 0.00000 -0.37461 0.00000 -0.09080 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 -1.67035 0.00000 0.00000 0.63496 0.00000 + 156 20G-2 0.00000 -1.57395 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.14346 0.00000 0.53431 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 -0.21517 0.00000 0.00000 0.44133 0.00000 + 160 20G-4 0.00000 -0.43910 0.00000 0.00000 0.00000 + 161 3 H 1S -0.10142 0.00000 0.00000 0.24406 0.00000 + 162 2S -0.84626 0.00000 0.00000 -0.69847 0.00000 + 163 3S -1.31898 0.00000 0.00000 -5.30194 0.00000 + 164 4S -8.33284 0.00000 0.00000 -2.12432 0.00000 + 165 5S 0.01048 0.00000 0.00000 -0.06676 0.00000 + 166 6PX 0.00000 0.17775 0.01441 0.00000 -0.05030 + 167 6PY -0.10045 0.00000 0.00000 0.09422 0.00000 + 168 6PZ -0.37020 0.00000 0.00000 -0.12685 0.00000 + 169 7PX 0.00000 -0.38152 0.03230 0.00000 0.12995 + 170 7PY 0.26708 0.00000 0.00000 0.19416 0.00000 + 171 7PZ 1.07192 0.00000 0.00000 0.75473 0.00000 + 172 8PX 0.00000 -0.76455 -0.10295 0.00000 0.02929 + 173 8PY -2.03740 0.00000 0.00000 1.36064 0.00000 + 174 8PZ -2.77234 0.00000 0.00000 1.72942 0.00000 + 175 9PX 0.00000 -0.81096 -0.01757 0.00000 0.02563 + 176 9PY 0.48640 0.00000 0.00000 0.51925 0.00000 + 177 9PZ 0.59551 0.00000 0.00000 0.27493 0.00000 + 178 10D 0 -0.18206 0.00000 0.00000 0.25077 0.00000 + 179 10D+1 0.00000 0.08237 0.57698 0.00000 -0.39890 + 180 10D-1 -0.14885 0.00000 0.00000 0.07812 0.00000 + 181 10D+2 0.34768 0.00000 0.00000 -0.40350 0.00000 + 182 10D-2 0.00000 -0.34687 -0.36643 0.00000 0.10505 + 183 11D 0 0.53464 0.00000 0.00000 -0.34177 0.00000 + 184 11D+1 0.00000 -0.59338 -0.67650 0.00000 0.57142 + 185 11D-1 0.81015 0.00000 0.00000 -0.12447 0.00000 + 186 11D+2 -0.45797 0.00000 0.00000 0.57184 0.00000 + 187 11D-2 0.00000 1.14824 0.35099 0.00000 -0.12253 + 188 12D 0 0.28822 0.00000 0.00000 -0.09862 0.00000 + 189 12D+1 0.00000 0.40510 -0.30289 0.00000 0.32367 + 190 12D-1 0.08607 0.00000 0.00000 -0.22366 0.00000 + 191 12D+2 -0.71967 0.00000 0.00000 0.16245 0.00000 + 192 12D-2 0.00000 0.32387 0.16827 0.00000 -0.22568 + 193 13F 0 0.01628 0.00000 0.00000 0.07056 0.00000 + 194 13F+1 0.00000 0.43090 0.00745 0.00000 -0.04078 + 195 13F-1 -0.45626 0.00000 0.00000 -0.17212 0.00000 + 196 13F+2 0.33290 0.00000 0.00000 0.21367 0.00000 + 197 13F-2 0.00000 0.13342 0.02964 0.00000 -0.13373 + 198 13F+3 0.00000 0.45415 0.03036 0.00000 -0.02561 + 199 13F-3 -0.08927 0.00000 0.00000 -0.00311 0.00000 + 200 14F 0 -0.03846 0.00000 0.00000 0.02951 0.00000 + 201 14F+1 0.00000 0.09504 0.23182 0.00000 -0.23956 + 202 14F-1 -0.04429 0.00000 0.00000 -0.00154 0.00000 + 203 14F+2 0.07740 0.00000 0.00000 -0.08347 0.00000 + 204 14F-2 0.00000 -0.04210 0.21868 0.00000 -0.11125 + 205 14F+3 0.00000 0.22330 0.16327 0.00000 -0.07765 + 206 14F-3 0.13847 0.00000 0.00000 -0.19122 0.00000 + 207 4 H 1S -0.10142 0.00000 0.00000 0.24406 0.00000 + 208 2S -0.84626 0.00000 0.00000 -0.69847 0.00000 + 209 3S -1.31898 0.00000 0.00000 -5.30194 0.00000 + 210 4S -8.33284 0.00000 0.00000 -2.12432 0.00000 + 211 5S 0.01048 0.00000 0.00000 -0.06676 0.00000 + 212 6PX 0.00000 -0.17775 0.01441 0.00000 -0.05030 + 213 6PY 0.10045 0.00000 0.00000 -0.09422 0.00000 + 214 6PZ -0.37020 0.00000 0.00000 -0.12685 0.00000 + 215 7PX 0.00000 0.38152 0.03230 0.00000 0.12995 + 216 7PY -0.26708 0.00000 0.00000 -0.19416 0.00000 + 217 7PZ 1.07192 0.00000 0.00000 0.75473 0.00000 + 218 8PX 0.00000 0.76455 -0.10295 0.00000 0.02929 + 219 8PY 2.03740 0.00000 0.00000 -1.36064 0.00000 + 220 8PZ -2.77234 0.00000 0.00000 1.72942 0.00000 + 221 9PX 0.00000 0.81096 -0.01757 0.00000 0.02563 + 222 9PY -0.48640 0.00000 0.00000 -0.51925 0.00000 + 223 9PZ 0.59551 0.00000 0.00000 0.27493 0.00000 + 224 10D 0 -0.18206 0.00000 0.00000 0.25077 0.00000 + 225 10D+1 0.00000 -0.08237 0.57698 0.00000 -0.39890 + 226 10D-1 0.14885 0.00000 0.00000 -0.07812 0.00000 + 227 10D+2 0.34768 0.00000 0.00000 -0.40350 0.00000 + 228 10D-2 0.00000 -0.34687 0.36643 0.00000 -0.10505 + 229 11D 0 0.53464 0.00000 0.00000 -0.34177 0.00000 + 230 11D+1 0.00000 0.59338 -0.67650 0.00000 0.57142 + 231 11D-1 -0.81015 0.00000 0.00000 0.12447 0.00000 + 232 11D+2 -0.45797 0.00000 0.00000 0.57184 0.00000 + 233 11D-2 0.00000 1.14824 -0.35099 0.00000 0.12253 + 234 12D 0 0.28822 0.00000 0.00000 -0.09862 0.00000 + 235 12D+1 0.00000 -0.40510 -0.30289 0.00000 0.32367 + 236 12D-1 -0.08607 0.00000 0.00000 0.22366 0.00000 + 237 12D+2 -0.71967 0.00000 0.00000 0.16245 0.00000 + 238 12D-2 0.00000 0.32387 -0.16827 0.00000 0.22568 + 239 13F 0 0.01628 0.00000 0.00000 0.07056 0.00000 + 240 13F+1 0.00000 -0.43090 0.00745 0.00000 -0.04078 + 241 13F-1 0.45626 0.00000 0.00000 0.17212 0.00000 + 242 13F+2 0.33290 0.00000 0.00000 0.21367 0.00000 + 243 13F-2 0.00000 0.13342 -0.02964 0.00000 0.13373 + 244 13F+3 0.00000 -0.45415 0.03036 0.00000 -0.02561 + 245 13F-3 0.08927 0.00000 0.00000 0.00311 0.00000 + 246 14F 0 -0.03846 0.00000 0.00000 0.02951 0.00000 + 247 14F+1 0.00000 -0.09504 0.23182 0.00000 -0.23956 + 248 14F-1 0.04429 0.00000 0.00000 0.00154 0.00000 + 249 14F+2 0.07740 0.00000 0.00000 -0.08347 0.00000 + 250 14F-2 0.00000 -0.04210 -0.21868 0.00000 0.11125 + 251 14F+3 0.00000 -0.22330 0.16327 0.00000 -0.07765 + 252 14F-3 -0.13847 0.00000 0.00000 0.19122 0.00000 + 253 5 H 1S 0.10142 0.00000 0.00000 0.24406 0.00000 + 254 2S 0.84626 0.00000 0.00000 -0.69847 0.00000 + 255 3S 1.31898 0.00000 0.00000 -5.30194 0.00000 + 256 4S 8.33284 0.00000 0.00000 -2.12432 0.00000 + 257 5S -0.01048 0.00000 0.00000 -0.06676 0.00000 + 258 6PX 0.00000 -0.17775 0.01441 0.00000 0.05030 + 259 6PY 0.10045 0.00000 0.00000 0.09422 0.00000 + 260 6PZ -0.37020 0.00000 0.00000 0.12685 0.00000 + 261 7PX 0.00000 0.38152 0.03230 0.00000 -0.12995 + 262 7PY -0.26708 0.00000 0.00000 0.19416 0.00000 + 263 7PZ 1.07192 0.00000 0.00000 -0.75473 0.00000 + 264 8PX 0.00000 0.76455 -0.10295 0.00000 -0.02929 + 265 8PY 2.03740 0.00000 0.00000 1.36064 0.00000 + 266 8PZ -2.77234 0.00000 0.00000 -1.72942 0.00000 + 267 9PX 0.00000 0.81096 -0.01757 0.00000 -0.02563 + 268 9PY -0.48640 0.00000 0.00000 0.51925 0.00000 + 269 9PZ 0.59551 0.00000 0.00000 -0.27493 0.00000 + 270 10D 0 0.18206 0.00000 0.00000 0.25077 0.00000 + 271 10D+1 0.00000 0.08237 -0.57698 0.00000 -0.39890 + 272 10D-1 -0.14885 0.00000 0.00000 -0.07812 0.00000 + 273 10D+2 -0.34768 0.00000 0.00000 -0.40350 0.00000 + 274 10D-2 0.00000 0.34687 -0.36643 0.00000 -0.10505 + 275 11D 0 -0.53464 0.00000 0.00000 -0.34177 0.00000 + 276 11D+1 0.00000 -0.59338 0.67650 0.00000 0.57142 + 277 11D-1 0.81015 0.00000 0.00000 0.12447 0.00000 + 278 11D+2 0.45797 0.00000 0.00000 0.57184 0.00000 + 279 11D-2 0.00000 -1.14824 0.35099 0.00000 0.12253 + 280 12D 0 -0.28822 0.00000 0.00000 -0.09862 0.00000 + 281 12D+1 0.00000 0.40510 0.30289 0.00000 0.32367 + 282 12D-1 0.08607 0.00000 0.00000 0.22366 0.00000 + 283 12D+2 0.71967 0.00000 0.00000 0.16245 0.00000 + 284 12D-2 0.00000 -0.32387 0.16827 0.00000 0.22568 + 285 13F 0 0.01628 0.00000 0.00000 -0.07056 0.00000 + 286 13F+1 0.00000 -0.43090 0.00745 0.00000 0.04078 + 287 13F-1 0.45626 0.00000 0.00000 -0.17212 0.00000 + 288 13F+2 0.33290 0.00000 0.00000 -0.21367 0.00000 + 289 13F-2 0.00000 0.13342 -0.02964 0.00000 -0.13373 + 290 13F+3 0.00000 -0.45415 0.03036 0.00000 0.02561 + 291 13F-3 0.08927 0.00000 0.00000 -0.00311 0.00000 + 292 14F 0 -0.03846 0.00000 0.00000 -0.02951 0.00000 + 293 14F+1 0.00000 -0.09504 0.23182 0.00000 0.23956 + 294 14F-1 0.04429 0.00000 0.00000 -0.00154 0.00000 + 295 14F+2 0.07740 0.00000 0.00000 0.08347 0.00000 + 296 14F-2 0.00000 -0.04210 -0.21868 0.00000 -0.11125 + 297 14F+3 0.00000 -0.22330 0.16327 0.00000 0.07765 + 298 14F-3 -0.13847 0.00000 0.00000 -0.19122 0.00000 + 299 6 H 1S 0.10142 0.00000 0.00000 0.24406 0.00000 + 300 2S 0.84626 0.00000 0.00000 -0.69847 0.00000 + 301 3S 1.31898 0.00000 0.00000 -5.30194 0.00000 + 302 4S 8.33284 0.00000 0.00000 -2.12432 0.00000 + 303 5S -0.01048 0.00000 0.00000 -0.06676 0.00000 + 304 6PX 0.00000 0.17775 0.01441 0.00000 0.05030 + 305 6PY -0.10045 0.00000 0.00000 -0.09422 0.00000 + 306 6PZ -0.37020 0.00000 0.00000 0.12685 0.00000 + 307 7PX 0.00000 -0.38152 0.03230 0.00000 -0.12995 + 308 7PY 0.26708 0.00000 0.00000 -0.19416 0.00000 + 309 7PZ 1.07192 0.00000 0.00000 -0.75473 0.00000 + 310 8PX 0.00000 -0.76455 -0.10295 0.00000 -0.02929 + 311 8PY -2.03740 0.00000 0.00000 -1.36064 0.00000 + 312 8PZ -2.77234 0.00000 0.00000 -1.72942 0.00000 + 313 9PX 0.00000 -0.81096 -0.01757 0.00000 -0.02563 + 314 9PY 0.48640 0.00000 0.00000 -0.51925 0.00000 + 315 9PZ 0.59551 0.00000 0.00000 -0.27493 0.00000 + 316 10D 0 0.18206 0.00000 0.00000 0.25077 0.00000 + 317 10D+1 0.00000 -0.08237 -0.57698 0.00000 -0.39890 + 318 10D-1 0.14885 0.00000 0.00000 0.07812 0.00000 + 319 10D+2 -0.34768 0.00000 0.00000 -0.40350 0.00000 + 320 10D-2 0.00000 0.34687 0.36643 0.00000 0.10505 + 321 11D 0 -0.53464 0.00000 0.00000 -0.34177 0.00000 + 322 11D+1 0.00000 0.59338 0.67650 0.00000 0.57142 + 323 11D-1 -0.81015 0.00000 0.00000 -0.12447 0.00000 + 324 11D+2 0.45797 0.00000 0.00000 0.57184 0.00000 + 325 11D-2 0.00000 -1.14824 -0.35099 0.00000 -0.12253 + 326 12D 0 -0.28822 0.00000 0.00000 -0.09862 0.00000 + 327 12D+1 0.00000 -0.40510 0.30289 0.00000 0.32367 + 328 12D-1 -0.08607 0.00000 0.00000 -0.22366 0.00000 + 329 12D+2 0.71967 0.00000 0.00000 0.16245 0.00000 + 330 12D-2 0.00000 -0.32387 -0.16827 0.00000 -0.22568 + 331 13F 0 0.01628 0.00000 0.00000 -0.07056 0.00000 + 332 13F+1 0.00000 0.43090 0.00745 0.00000 0.04078 + 333 13F-1 -0.45626 0.00000 0.00000 0.17212 0.00000 + 334 13F+2 0.33290 0.00000 0.00000 -0.21367 0.00000 + 335 13F-2 0.00000 0.13342 0.02964 0.00000 0.13373 + 336 13F+3 0.00000 0.45415 0.03036 0.00000 0.02561 + 337 13F-3 -0.08927 0.00000 0.00000 0.00311 0.00000 + 338 14F 0 -0.03846 0.00000 0.00000 -0.02951 0.00000 + 339 14F+1 0.00000 0.09504 0.23182 0.00000 0.23956 + 340 14F-1 -0.04429 0.00000 0.00000 0.00154 0.00000 + 341 14F+2 0.07740 0.00000 0.00000 0.08347 0.00000 + 342 14F-2 0.00000 -0.04210 0.21868 0.00000 0.11125 + 343 14F+3 0.00000 0.22330 0.16327 0.00000 0.07765 + 344 14F-3 0.13847 0.00000 0.00000 0.19122 0.00000 + 306 307 308 309 310 + (B2U)--V (B1G)--V (B2G)--V (B3G)--V (AG)--V + Eigenvalues -- 9.20323 9.26196 9.44379 9.48030 9.52168 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07884 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.10635 + 3 3S 0.00000 0.00000 0.00000 0.00000 1.42481 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.03740 + 5 5S 0.00000 0.00000 0.00000 0.00000 5.00609 + 6 6S 0.00000 0.00000 0.00000 0.00000 0.87859 + 7 7PX 0.00000 0.00000 0.19490 0.00000 0.00000 + 8 7PY -0.27347 0.00000 0.00000 -0.03358 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.30833 + 10 8PX 0.00000 0.00000 -0.12132 0.00000 0.00000 + 11 8PY 0.63501 0.00000 0.00000 -1.12238 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 -2.40945 + 13 9PX 0.00000 0.00000 -2.50414 0.00000 0.00000 + 14 9PY 6.05156 0.00000 0.00000 16.17620 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 3.73081 + 16 10PX 0.00000 0.00000 -0.41133 0.00000 0.00000 + 17 10PY 0.82681 0.00000 0.00000 3.15874 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 1.93843 + 19 11PX 0.00000 0.00000 0.06384 0.00000 0.00000 + 20 11PY 0.00934 0.00000 0.00000 0.35332 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.11555 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.58778 + 23 12D+1 0.00000 0.00000 -0.59369 0.00000 0.00000 + 24 12D-1 -0.43889 0.00000 0.00000 -0.22318 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.18050 + 26 12D-2 0.00000 -0.25829 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.50702 + 28 13D+1 0.00000 0.00000 2.82459 0.00000 0.00000 + 29 13D-1 1.15804 0.00000 0.00000 -0.07960 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.29217 + 31 13D-2 0.00000 1.73153 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.15048 + 33 14D+1 0.00000 0.00000 -0.25272 0.00000 0.00000 + 34 14D-1 0.45095 0.00000 0.00000 4.66458 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 -1.25607 + 36 14D-2 0.00000 1.76864 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.13690 + 38 15D+1 0.00000 0.00000 -0.06591 0.00000 0.00000 + 39 15D-1 0.36162 0.00000 0.00000 -1.73893 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.39499 + 41 15D-2 0.00000 -0.03964 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.18877 + 43 16F+1 0.00000 0.00000 -0.45351 0.00000 0.00000 + 44 16F-1 -0.26681 0.00000 0.00000 0.14781 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.03348 + 46 16F-2 0.00000 0.18319 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.02408 0.00000 0.00000 + 48 16F-3 -0.01983 0.00000 0.00000 0.18100 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 1.70456 + 50 17F+1 0.00000 0.00000 -2.12879 0.00000 0.00000 + 51 17F-1 0.28091 0.00000 0.00000 0.46134 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.08463 + 53 17F-2 0.00000 0.62794 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.89009 0.00000 0.00000 + 55 17F-3 -0.71899 0.00000 0.00000 -1.64817 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.48462 + 57 18F+1 0.00000 0.00000 -0.53856 0.00000 0.00000 + 58 18F-1 -0.94244 0.00000 0.00000 -0.06042 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.09292 + 60 18F-2 0.00000 0.28164 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.07691 0.00000 0.00000 + 62 18F-3 -0.40616 0.00000 0.00000 -0.85276 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.30814 + 64 19G+1 0.00000 0.00000 0.73711 0.00000 0.00000 + 65 19G-1 -0.20095 0.00000 0.00000 -0.75139 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.14315 + 67 19G-2 0.00000 0.03243 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.25179 0.00000 0.00000 + 69 19G-3 -0.07992 0.00000 0.00000 0.04596 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.05068 + 71 19G-4 0.00000 0.10277 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.10403 + 73 20G+1 0.00000 0.00000 0.02735 0.00000 0.00000 + 74 20G-1 0.39142 0.00000 0.00000 0.45251 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.17106 + 76 20G-2 0.00000 -0.23608 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.94157 0.00000 0.00000 + 78 20G-3 -0.06093 0.00000 0.00000 -0.47103 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.27083 + 80 20G-4 0.00000 -0.48985 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07884 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.10635 + 83 3S 0.00000 0.00000 0.00000 0.00000 1.42481 + 84 4S 0.00000 0.00000 0.00000 0.00000 -1.03740 + 85 5S 0.00000 0.00000 0.00000 0.00000 5.00609 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.87859 + 87 7PX 0.00000 0.00000 -0.19490 0.00000 0.00000 + 88 7PY -0.27347 0.00000 0.00000 0.03358 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 -0.30833 + 90 8PX 0.00000 0.00000 0.12132 0.00000 0.00000 + 91 8PY 0.63501 0.00000 0.00000 1.12238 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 2.40945 + 93 9PX 0.00000 0.00000 2.50414 0.00000 0.00000 + 94 9PY 6.05156 0.00000 0.00000 -16.17620 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 -3.73081 + 96 10PX 0.00000 0.00000 0.41133 0.00000 0.00000 + 97 10PY 0.82681 0.00000 0.00000 -3.15874 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 -1.93843 + 99 11PX 0.00000 0.00000 -0.06384 0.00000 0.00000 + 100 11PY 0.00934 0.00000 0.00000 -0.35332 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 -0.11555 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.58778 + 103 12D+1 0.00000 0.00000 -0.59369 0.00000 0.00000 + 104 12D-1 0.43889 0.00000 0.00000 -0.22318 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 -0.18050 + 106 12D-2 0.00000 -0.25829 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 -0.50702 + 108 13D+1 0.00000 0.00000 2.82459 0.00000 0.00000 + 109 13D-1 -1.15804 0.00000 0.00000 -0.07960 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.29217 + 111 13D-2 0.00000 1.73153 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 -0.15048 + 113 14D+1 0.00000 0.00000 -0.25272 0.00000 0.00000 + 114 14D-1 -0.45095 0.00000 0.00000 4.66458 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -1.25607 + 116 14D-2 0.00000 1.76864 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 -0.13690 + 118 15D+1 0.00000 0.00000 -0.06591 0.00000 0.00000 + 119 15D-1 -0.36162 0.00000 0.00000 -1.73893 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.39499 + 121 15D-2 0.00000 -0.03964 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.18877 + 123 16F+1 0.00000 0.00000 0.45351 0.00000 0.00000 + 124 16F-1 -0.26681 0.00000 0.00000 -0.14781 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.03348 + 126 16F-2 0.00000 -0.18319 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.02408 0.00000 0.00000 + 128 16F-3 -0.01983 0.00000 0.00000 -0.18100 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 -1.70456 + 130 17F+1 0.00000 0.00000 2.12879 0.00000 0.00000 + 131 17F-1 0.28091 0.00000 0.00000 -0.46134 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 -0.08463 + 133 17F-2 0.00000 -0.62794 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.89009 0.00000 0.00000 + 135 17F-3 -0.71899 0.00000 0.00000 1.64817 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 -0.48462 + 137 18F+1 0.00000 0.00000 0.53856 0.00000 0.00000 + 138 18F-1 -0.94244 0.00000 0.00000 0.06042 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.09292 + 140 18F-2 0.00000 -0.28164 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.07691 0.00000 0.00000 + 142 18F-3 -0.40616 0.00000 0.00000 0.85276 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 -0.30814 + 144 19G+1 0.00000 0.00000 0.73711 0.00000 0.00000 + 145 19G-1 0.20095 0.00000 0.00000 -0.75139 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.14315 + 147 19G-2 0.00000 0.03243 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 -0.25179 0.00000 0.00000 + 149 19G-3 0.07992 0.00000 0.00000 0.04596 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 -0.05068 + 151 19G-4 0.00000 0.10277 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.10403 + 153 20G+1 0.00000 0.00000 0.02735 0.00000 0.00000 + 154 20G-1 -0.39142 0.00000 0.00000 0.45251 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 -0.17106 + 156 20G-2 0.00000 -0.23608 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.94157 0.00000 0.00000 + 158 20G-3 0.06093 0.00000 0.00000 -0.47103 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.27083 + 160 20G-4 0.00000 -0.48985 0.00000 0.00000 0.00000 + 161 3 H 1S 0.21210 0.00000 0.00000 0.31139 -0.01989 + 162 2S -0.83074 0.00000 0.00000 -1.71372 0.31879 + 163 3S -4.35492 0.00000 0.00000 -12.98472 -1.93611 + 164 4S -1.16322 0.00000 0.00000 0.92672 -1.83684 + 165 5S -0.04316 0.00000 0.00000 -0.23795 -0.07494 + 166 6PX 0.00000 0.45262 0.03140 0.00000 0.00000 + 167 6PY -0.05823 0.00000 0.00000 0.05710 -0.19617 + 168 6PZ 0.07431 0.00000 0.00000 -0.16923 -0.02236 + 169 7PX 0.00000 -0.88182 0.00327 0.00000 0.00000 + 170 7PY 0.65160 0.00000 0.00000 0.38079 0.22078 + 171 7PZ 0.11553 0.00000 0.00000 0.78105 -0.09175 + 172 8PX 0.00000 -1.63724 0.10924 0.00000 0.00000 + 173 8PY 1.34885 0.00000 0.00000 3.40346 0.10060 + 174 8PZ 2.14174 0.00000 0.00000 3.10277 -0.27289 + 175 9PX 0.00000 -0.09132 0.02471 0.00000 0.00000 + 176 9PY 0.29338 0.00000 0.00000 0.00520 -0.08170 + 177 9PZ 0.06256 0.00000 0.00000 0.76896 -0.03049 + 178 10D 0 0.46364 0.00000 0.00000 0.46390 0.22227 + 179 10D+1 0.00000 -0.55940 -0.51833 0.00000 0.00000 + 180 10D-1 -0.03231 0.00000 0.00000 -0.03042 -0.52630 + 181 10D+2 -0.36815 0.00000 0.00000 -0.37726 -0.23161 + 182 10D-2 0.00000 -0.18098 0.24089 0.00000 0.00000 + 183 11D 0 -0.68101 0.00000 0.00000 -1.03476 -0.36635 + 184 11D+1 0.00000 1.07498 0.95823 0.00000 0.00000 + 185 11D-1 -0.23628 0.00000 0.00000 -0.13677 0.78248 + 186 11D+2 0.50430 0.00000 0.00000 0.24551 0.36687 + 187 11D-2 0.00000 0.75466 -0.08339 0.00000 0.00000 + 188 12D 0 -0.11964 0.00000 0.00000 -0.52206 -0.21447 + 189 12D+1 0.00000 0.23055 0.43793 0.00000 0.00000 + 190 12D-1 -0.11110 0.00000 0.00000 -0.10034 0.60993 + 191 12D+2 0.33866 0.00000 0.00000 0.36358 -0.07743 + 192 12D-2 0.00000 0.16631 -0.14650 0.00000 0.00000 + 193 13F 0 0.11600 0.00000 0.00000 0.06959 0.09111 + 194 13F+1 0.00000 -0.06972 -0.14584 0.00000 0.00000 + 195 13F-1 0.17361 0.00000 0.00000 0.07311 0.06343 + 196 13F+2 -0.00664 0.00000 0.00000 0.08290 -0.01125 + 197 13F-2 0.00000 -0.29210 -0.11653 0.00000 0.00000 + 198 13F+3 0.00000 0.23021 0.10021 0.00000 0.00000 + 199 13F-3 0.12547 0.00000 0.00000 0.15278 -0.03739 + 200 14F 0 0.20330 0.00000 0.00000 0.41373 0.33496 + 201 14F+1 0.00000 -0.15219 -0.25473 0.00000 0.00000 + 202 14F-1 0.03069 0.00000 0.00000 0.14948 -0.07537 + 203 14F+2 0.02739 0.00000 0.00000 0.14727 0.25055 + 204 14F-2 0.00000 -0.13941 -0.32858 0.00000 0.00000 + 205 14F+3 0.00000 -0.00222 -0.07596 0.00000 0.00000 + 206 14F-3 -0.21003 0.00000 0.00000 -0.14052 -0.10333 + 207 4 H 1S -0.21210 0.00000 0.00000 -0.31139 -0.01989 + 208 2S 0.83074 0.00000 0.00000 1.71372 0.31879 + 209 3S 4.35492 0.00000 0.00000 12.98472 -1.93611 + 210 4S 1.16322 0.00000 0.00000 -0.92672 -1.83684 + 211 5S 0.04316 0.00000 0.00000 0.23795 -0.07494 + 212 6PX 0.00000 -0.45262 0.03140 0.00000 0.00000 + 213 6PY -0.05823 0.00000 0.00000 0.05710 0.19617 + 214 6PZ -0.07431 0.00000 0.00000 0.16923 -0.02236 + 215 7PX 0.00000 0.88182 0.00327 0.00000 0.00000 + 216 7PY 0.65160 0.00000 0.00000 0.38079 -0.22078 + 217 7PZ -0.11553 0.00000 0.00000 -0.78105 -0.09175 + 218 8PX 0.00000 1.63724 0.10924 0.00000 0.00000 + 219 8PY 1.34885 0.00000 0.00000 3.40346 -0.10060 + 220 8PZ -2.14174 0.00000 0.00000 -3.10277 -0.27289 + 221 9PX 0.00000 0.09132 0.02471 0.00000 0.00000 + 222 9PY 0.29338 0.00000 0.00000 0.00520 0.08170 + 223 9PZ -0.06256 0.00000 0.00000 -0.76896 -0.03049 + 224 10D 0 -0.46364 0.00000 0.00000 -0.46390 0.22227 + 225 10D+1 0.00000 0.55940 -0.51833 0.00000 0.00000 + 226 10D-1 -0.03231 0.00000 0.00000 -0.03042 0.52630 + 227 10D+2 0.36815 0.00000 0.00000 0.37726 -0.23161 + 228 10D-2 0.00000 -0.18098 -0.24089 0.00000 0.00000 + 229 11D 0 0.68101 0.00000 0.00000 1.03476 -0.36635 + 230 11D+1 0.00000 -1.07498 0.95823 0.00000 0.00000 + 231 11D-1 -0.23628 0.00000 0.00000 -0.13677 -0.78248 + 232 11D+2 -0.50430 0.00000 0.00000 -0.24551 0.36687 + 233 11D-2 0.00000 0.75466 0.08339 0.00000 0.00000 + 234 12D 0 0.11964 0.00000 0.00000 0.52206 -0.21447 + 235 12D+1 0.00000 -0.23055 0.43793 0.00000 0.00000 + 236 12D-1 -0.11110 0.00000 0.00000 -0.10034 -0.60993 + 237 12D+2 -0.33866 0.00000 0.00000 -0.36358 -0.07743 + 238 12D-2 0.00000 0.16631 0.14650 0.00000 0.00000 + 239 13F 0 -0.11600 0.00000 0.00000 -0.06959 0.09111 + 240 13F+1 0.00000 0.06972 -0.14584 0.00000 0.00000 + 241 13F-1 0.17361 0.00000 0.00000 0.07311 -0.06343 + 242 13F+2 0.00664 0.00000 0.00000 -0.08290 -0.01125 + 243 13F-2 0.00000 -0.29210 0.11653 0.00000 0.00000 + 244 13F+3 0.00000 -0.23021 0.10021 0.00000 0.00000 + 245 13F-3 0.12547 0.00000 0.00000 0.15278 0.03739 + 246 14F 0 -0.20330 0.00000 0.00000 -0.41373 0.33496 + 247 14F+1 0.00000 0.15219 -0.25473 0.00000 0.00000 + 248 14F-1 0.03069 0.00000 0.00000 0.14948 0.07537 + 249 14F+2 -0.02739 0.00000 0.00000 -0.14727 0.25055 + 250 14F-2 0.00000 -0.13941 0.32858 0.00000 0.00000 + 251 14F+3 0.00000 0.00222 -0.07596 0.00000 0.00000 + 252 14F-3 -0.21003 0.00000 0.00000 -0.14052 0.10333 + 253 5 H 1S 0.21210 0.00000 0.00000 -0.31139 -0.01989 + 254 2S -0.83074 0.00000 0.00000 1.71372 0.31879 + 255 3S -4.35492 0.00000 0.00000 12.98472 -1.93611 + 256 4S -1.16322 0.00000 0.00000 -0.92672 -1.83684 + 257 5S -0.04316 0.00000 0.00000 0.23795 -0.07494 + 258 6PX 0.00000 0.45262 -0.03140 0.00000 0.00000 + 259 6PY -0.05823 0.00000 0.00000 -0.05710 -0.19617 + 260 6PZ -0.07431 0.00000 0.00000 -0.16923 0.02236 + 261 7PX 0.00000 -0.88182 -0.00327 0.00000 0.00000 + 262 7PY 0.65160 0.00000 0.00000 -0.38079 0.22078 + 263 7PZ -0.11553 0.00000 0.00000 0.78105 0.09175 + 264 8PX 0.00000 -1.63724 -0.10924 0.00000 0.00000 + 265 8PY 1.34885 0.00000 0.00000 -3.40346 0.10060 + 266 8PZ -2.14174 0.00000 0.00000 3.10277 0.27289 + 267 9PX 0.00000 -0.09132 -0.02471 0.00000 0.00000 + 268 9PY 0.29338 0.00000 0.00000 -0.00520 -0.08170 + 269 9PZ -0.06256 0.00000 0.00000 0.76896 0.03049 + 270 10D 0 0.46364 0.00000 0.00000 -0.46390 0.22227 + 271 10D+1 0.00000 0.55940 -0.51833 0.00000 0.00000 + 272 10D-1 0.03231 0.00000 0.00000 -0.03042 0.52630 + 273 10D+2 -0.36815 0.00000 0.00000 0.37726 -0.23161 + 274 10D-2 0.00000 -0.18098 -0.24089 0.00000 0.00000 + 275 11D 0 -0.68101 0.00000 0.00000 1.03476 -0.36635 + 276 11D+1 0.00000 -1.07498 0.95823 0.00000 0.00000 + 277 11D-1 0.23628 0.00000 0.00000 -0.13677 -0.78248 + 278 11D+2 0.50430 0.00000 0.00000 -0.24551 0.36687 + 279 11D-2 0.00000 0.75466 0.08339 0.00000 0.00000 + 280 12D 0 -0.11964 0.00000 0.00000 0.52206 -0.21447 + 281 12D+1 0.00000 -0.23055 0.43793 0.00000 0.00000 + 282 12D-1 0.11110 0.00000 0.00000 -0.10034 -0.60993 + 283 12D+2 0.33866 0.00000 0.00000 -0.36358 -0.07743 + 284 12D-2 0.00000 0.16631 0.14650 0.00000 0.00000 + 285 13F 0 -0.11600 0.00000 0.00000 0.06959 -0.09111 + 286 13F+1 0.00000 -0.06972 0.14584 0.00000 0.00000 + 287 13F-1 0.17361 0.00000 0.00000 -0.07311 0.06343 + 288 13F+2 0.00664 0.00000 0.00000 0.08290 0.01125 + 289 13F-2 0.00000 0.29210 -0.11653 0.00000 0.00000 + 290 13F+3 0.00000 0.23021 -0.10021 0.00000 0.00000 + 291 13F-3 0.12547 0.00000 0.00000 -0.15278 -0.03739 + 292 14F 0 -0.20330 0.00000 0.00000 0.41373 -0.33496 + 293 14F+1 0.00000 -0.15219 0.25473 0.00000 0.00000 + 294 14F-1 0.03069 0.00000 0.00000 -0.14948 -0.07537 + 295 14F+2 -0.02739 0.00000 0.00000 0.14727 -0.25055 + 296 14F-2 0.00000 0.13941 -0.32858 0.00000 0.00000 + 297 14F+3 0.00000 -0.00222 0.07596 0.00000 0.00000 + 298 14F-3 -0.21003 0.00000 0.00000 0.14052 -0.10333 + 299 6 H 1S -0.21210 0.00000 0.00000 0.31139 -0.01989 + 300 2S 0.83074 0.00000 0.00000 -1.71372 0.31879 + 301 3S 4.35492 0.00000 0.00000 -12.98472 -1.93611 + 302 4S 1.16322 0.00000 0.00000 0.92672 -1.83684 + 303 5S 0.04316 0.00000 0.00000 -0.23795 -0.07494 + 304 6PX 0.00000 -0.45262 -0.03140 0.00000 0.00000 + 305 6PY -0.05823 0.00000 0.00000 -0.05710 0.19617 + 306 6PZ 0.07431 0.00000 0.00000 0.16923 0.02236 + 307 7PX 0.00000 0.88182 -0.00327 0.00000 0.00000 + 308 7PY 0.65160 0.00000 0.00000 -0.38079 -0.22078 + 309 7PZ 0.11553 0.00000 0.00000 -0.78105 0.09175 + 310 8PX 0.00000 1.63724 -0.10924 0.00000 0.00000 + 311 8PY 1.34885 0.00000 0.00000 -3.40346 -0.10060 + 312 8PZ 2.14174 0.00000 0.00000 -3.10277 0.27289 + 313 9PX 0.00000 0.09132 -0.02471 0.00000 0.00000 + 314 9PY 0.29338 0.00000 0.00000 -0.00520 0.08170 + 315 9PZ 0.06256 0.00000 0.00000 -0.76896 0.03049 + 316 10D 0 -0.46364 0.00000 0.00000 0.46390 0.22227 + 317 10D+1 0.00000 -0.55940 -0.51833 0.00000 0.00000 + 318 10D-1 0.03231 0.00000 0.00000 -0.03042 -0.52630 + 319 10D+2 0.36815 0.00000 0.00000 -0.37726 -0.23161 + 320 10D-2 0.00000 -0.18098 0.24089 0.00000 0.00000 + 321 11D 0 0.68101 0.00000 0.00000 -1.03476 -0.36635 + 322 11D+1 0.00000 1.07498 0.95823 0.00000 0.00000 + 323 11D-1 0.23628 0.00000 0.00000 -0.13677 0.78248 + 324 11D+2 -0.50430 0.00000 0.00000 0.24551 0.36687 + 325 11D-2 0.00000 0.75466 -0.08339 0.00000 0.00000 + 326 12D 0 0.11964 0.00000 0.00000 -0.52206 -0.21447 + 327 12D+1 0.00000 0.23055 0.43793 0.00000 0.00000 + 328 12D-1 0.11110 0.00000 0.00000 -0.10034 0.60993 + 329 12D+2 -0.33866 0.00000 0.00000 0.36358 -0.07743 + 330 12D-2 0.00000 0.16631 -0.14650 0.00000 0.00000 + 331 13F 0 0.11600 0.00000 0.00000 -0.06959 -0.09111 + 332 13F+1 0.00000 0.06972 0.14584 0.00000 0.00000 + 333 13F-1 0.17361 0.00000 0.00000 -0.07311 -0.06343 + 334 13F+2 -0.00664 0.00000 0.00000 -0.08290 0.01125 + 335 13F-2 0.00000 0.29210 0.11653 0.00000 0.00000 + 336 13F+3 0.00000 -0.23021 -0.10021 0.00000 0.00000 + 337 13F-3 0.12547 0.00000 0.00000 -0.15278 0.03739 + 338 14F 0 0.20330 0.00000 0.00000 -0.41373 -0.33496 + 339 14F+1 0.00000 0.15219 0.25473 0.00000 0.00000 + 340 14F-1 0.03069 0.00000 0.00000 -0.14948 0.07537 + 341 14F+2 0.02739 0.00000 0.00000 -0.14727 -0.25055 + 342 14F-2 0.00000 0.13941 0.32858 0.00000 0.00000 + 343 14F+3 0.00000 0.00222 0.07596 0.00000 0.00000 + 344 14F-3 -0.21003 0.00000 0.00000 0.14052 0.10333 + 311 312 313 314 315 + (B1G)--V (AU)--V (B1U)--V (B3U)--V (B3G)--V + Eigenvalues -- 9.53211 9.63480 9.66696 9.70900 9.74693 + 1 1 C 1S 0.00000 0.00000 -0.03459 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.02900 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.74889 0.00000 0.00000 + 4 4S 0.00000 0.00000 1.69456 0.00000 0.00000 + 5 5S 0.00000 0.00000 20.24923 0.00000 0.00000 + 6 6S 0.00000 0.00000 8.24762 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 -0.08423 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 -0.05564 + 9 7PZ 0.00000 0.00000 0.30438 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.02289 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 1.29516 + 12 8PZ 0.00000 0.00000 -1.29227 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 5.30321 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -14.07325 + 15 9PZ 0.00000 0.00000 2.72459 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.73609 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -17.30307 + 18 10PZ 0.00000 0.00000 -2.78941 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.05364 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.77942 + 21 11PZ 0.00000 0.00000 -1.30978 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.20259 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 -0.24253 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.64765 + 25 12D+2 0.00000 0.00000 -0.00437 0.00000 0.00000 + 26 12D-2 -0.06975 -0.06206 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 2.24302 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 1.39407 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 4.33809 + 30 13D+2 0.00000 0.00000 0.58576 0.00000 0.00000 + 31 13D-2 0.75268 0.58910 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.31991 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 1.41708 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.45907 + 35 14D+2 0.00000 0.00000 -4.24413 0.00000 0.00000 + 36 14D-2 0.72248 1.34094 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 1.04757 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.09012 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 -2.57888 + 40 15D+2 0.00000 0.00000 -0.66363 0.00000 0.00000 + 41 15D-2 -0.09327 -0.03042 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.18774 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 -0.00373 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.48069 + 45 16F+2 0.00000 0.00000 0.03369 0.00000 0.00000 + 46 16F-2 0.02338 0.05438 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00673 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.23759 + 49 17F 0 0.00000 0.00000 -0.06295 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.31952 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.00524 + 52 17F+2 0.00000 0.00000 -0.62298 0.00000 0.00000 + 53 17F-2 1.37694 0.87639 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 -1.60311 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 1.09815 + 56 18F 0 0.00000 0.00000 0.62694 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 -0.53376 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.30905 + 59 18F+2 0.00000 0.00000 0.34154 0.00000 0.00000 + 60 18F-2 0.31011 -0.32064 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 -0.38843 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.91267 + 63 19G 0 0.00000 0.00000 0.02410 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 -0.00379 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.60651 + 66 19G+2 0.00000 0.00000 -0.20810 0.00000 0.00000 + 67 19G-2 -0.17518 -0.81341 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.02652 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.04744 + 70 19G+4 0.00000 0.00000 -0.22392 0.00000 0.00000 + 71 19G-4 -0.11156 -0.21789 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 1.15495 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 -0.31760 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 3.21369 + 75 20G+2 0.00000 0.00000 0.97092 0.00000 0.00000 + 76 20G-2 1.18898 0.65110 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 -0.73890 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 1.17844 + 79 20G+4 0.00000 0.00000 1.05704 0.00000 0.00000 + 80 20G-4 0.20526 -0.02128 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.03459 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.02900 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.74889 0.00000 0.00000 + 84 4S 0.00000 0.00000 -1.69456 0.00000 0.00000 + 85 5S 0.00000 0.00000 -20.24923 0.00000 0.00000 + 86 6S 0.00000 0.00000 -8.24762 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.08423 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.05564 + 89 7PZ 0.00000 0.00000 0.30438 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.02289 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -1.29516 + 92 8PZ 0.00000 0.00000 -1.29227 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 5.30321 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 14.07325 + 95 9PZ 0.00000 0.00000 2.72459 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.73609 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 17.30307 + 98 10PZ 0.00000 0.00000 -2.78941 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.05364 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -0.77942 + 101 11PZ 0.00000 0.00000 -1.30978 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.20259 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.24253 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.64765 + 105 12D+2 0.00000 0.00000 0.00437 0.00000 0.00000 + 106 12D-2 -0.06975 0.06206 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -2.24302 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -1.39407 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 4.33809 + 110 13D+2 0.00000 0.00000 -0.58576 0.00000 0.00000 + 111 13D-2 0.75268 -0.58910 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.31991 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -1.41708 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -0.45907 + 115 14D+2 0.00000 0.00000 4.24413 0.00000 0.00000 + 116 14D-2 0.72248 -1.34094 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -1.04757 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -0.09012 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 -2.57888 + 120 15D+2 0.00000 0.00000 0.66363 0.00000 0.00000 + 121 15D-2 -0.09327 0.03042 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.18774 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 -0.00373 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.48069 + 125 16F+2 0.00000 0.00000 0.03369 0.00000 0.00000 + 126 16F-2 -0.02338 0.05438 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00673 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.23759 + 129 17F 0 0.00000 0.00000 -0.06295 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.31952 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00524 + 132 17F+2 0.00000 0.00000 -0.62298 0.00000 0.00000 + 133 17F-2 -1.37694 0.87639 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 -1.60311 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 -1.09815 + 136 18F 0 0.00000 0.00000 0.62694 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 -0.53376 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.30905 + 139 18F+2 0.00000 0.00000 0.34154 0.00000 0.00000 + 140 18F-2 -0.31011 -0.32064 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 -0.38843 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 -0.91267 + 143 19G 0 0.00000 0.00000 -0.02410 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00379 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.60651 + 146 19G+2 0.00000 0.00000 0.20810 0.00000 0.00000 + 147 19G-2 -0.17518 0.81341 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 -0.02652 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 -0.04744 + 150 19G+4 0.00000 0.00000 0.22392 0.00000 0.00000 + 151 19G-4 -0.11156 0.21789 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -1.15495 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.31760 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 3.21369 + 155 20G+2 0.00000 0.00000 -0.97092 0.00000 0.00000 + 156 20G-2 1.18898 -0.65110 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.73890 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 1.17844 + 159 20G+4 0.00000 0.00000 -1.05704 0.00000 0.00000 + 160 20G-4 0.20526 0.02128 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.06989 0.00000 -0.08593 + 162 2S 0.00000 0.00000 -0.06137 0.00000 2.35927 + 163 3S 0.00000 0.00000 -5.25527 0.00000 4.52138 + 164 4S 0.00000 0.00000 -1.97650 0.00000 17.79977 + 165 5S 0.00000 0.00000 0.33746 0.00000 -0.25104 + 166 6PX 0.39141 0.32832 0.00000 0.70679 0.00000 + 167 6PY 0.00000 0.00000 -0.13714 0.00000 -0.57729 + 168 6PZ 0.00000 0.00000 -0.16793 0.00000 0.46677 + 169 7PX -0.91274 -0.69118 0.00000 -1.58744 0.00000 + 170 7PY 0.00000 0.00000 0.08483 0.00000 1.68315 + 171 7PZ 0.00000 0.00000 0.50461 0.00000 -1.60163 + 172 8PX -1.24804 -0.81614 0.00000 -2.30648 0.00000 + 173 8PY 0.00000 0.00000 0.51974 0.00000 1.21642 + 174 8PZ 0.00000 0.00000 0.77023 0.00000 -2.03708 + 175 9PX -0.01538 -0.03946 0.00000 -0.37175 0.00000 + 176 9PY 0.00000 0.00000 0.09403 0.00000 -2.15545 + 177 9PZ 0.00000 0.00000 -0.56211 0.00000 -1.82395 + 178 10D 0 0.00000 0.00000 0.34255 0.00000 -0.01856 + 179 10D+1 0.37349 0.33306 0.00000 -0.30965 0.00000 + 180 10D-1 0.00000 0.00000 -0.42638 0.00000 -0.28261 + 181 10D+2 0.00000 0.00000 -0.37805 0.00000 -0.27609 + 182 10D-2 -0.56790 -0.47260 0.00000 -0.47002 0.00000 + 183 11D 0 0.00000 0.00000 -0.34309 0.00000 0.51144 + 184 11D+1 -0.39607 -0.05437 0.00000 0.91082 0.00000 + 185 11D-1 0.00000 0.00000 1.07003 0.00000 0.66975 + 186 11D+2 0.00000 0.00000 0.82303 0.00000 1.54553 + 187 11D-2 1.37183 0.78221 0.00000 1.36172 0.00000 + 188 12D 0 0.00000 0.00000 -0.20633 0.00000 0.20440 + 189 12D+1 -0.18201 -0.04045 0.00000 0.45621 0.00000 + 190 12D-1 0.00000 0.00000 0.82680 0.00000 0.16407 + 191 12D+2 0.00000 0.00000 0.15261 0.00000 0.68108 + 192 12D-2 0.38585 0.28623 0.00000 0.38831 0.00000 + 193 13F 0 0.00000 0.00000 0.10064 0.00000 0.18874 + 194 13F+1 0.05493 -0.19319 0.00000 -0.02013 0.00000 + 195 13F-1 0.00000 0.00000 -0.24732 0.00000 -0.05832 + 196 13F+2 0.00000 0.00000 0.14283 0.00000 -0.00250 + 197 13F-2 -0.13877 -0.22355 0.00000 -0.18102 0.00000 + 198 13F+3 0.17816 -0.07888 0.00000 0.22703 0.00000 + 199 13F-3 0.00000 0.00000 -0.19559 0.00000 -0.09461 + 200 14F 0 0.00000 0.00000 0.34924 0.00000 0.21052 + 201 14F+1 0.26892 0.22016 0.00000 0.04152 0.00000 + 202 14F-1 0.00000 0.00000 -0.27533 0.00000 -0.17233 + 203 14F+2 0.00000 0.00000 0.22204 0.00000 -0.06615 + 204 14F-2 0.10602 0.07761 0.00000 -0.28585 0.00000 + 205 14F+3 0.30718 0.22504 0.00000 0.08694 0.00000 + 206 14F-3 0.00000 0.00000 -0.29647 0.00000 -0.26482 + 207 4 H 1S 0.00000 0.00000 0.06989 0.00000 0.08593 + 208 2S 0.00000 0.00000 -0.06137 0.00000 -2.35927 + 209 3S 0.00000 0.00000 -5.25527 0.00000 -4.52138 + 210 4S 0.00000 0.00000 -1.97650 0.00000 -17.79977 + 211 5S 0.00000 0.00000 0.33746 0.00000 0.25104 + 212 6PX -0.39141 -0.32832 0.00000 0.70679 0.00000 + 213 6PY 0.00000 0.00000 0.13714 0.00000 -0.57729 + 214 6PZ 0.00000 0.00000 -0.16793 0.00000 -0.46677 + 215 7PX 0.91274 0.69118 0.00000 -1.58744 0.00000 + 216 7PY 0.00000 0.00000 -0.08483 0.00000 1.68315 + 217 7PZ 0.00000 0.00000 0.50461 0.00000 1.60163 + 218 8PX 1.24804 0.81614 0.00000 -2.30648 0.00000 + 219 8PY 0.00000 0.00000 -0.51974 0.00000 1.21642 + 220 8PZ 0.00000 0.00000 0.77023 0.00000 2.03708 + 221 9PX 0.01538 0.03946 0.00000 -0.37175 0.00000 + 222 9PY 0.00000 0.00000 -0.09403 0.00000 -2.15545 + 223 9PZ 0.00000 0.00000 -0.56211 0.00000 1.82395 + 224 10D 0 0.00000 0.00000 0.34255 0.00000 0.01856 + 225 10D+1 -0.37349 -0.33306 0.00000 -0.30965 0.00000 + 226 10D-1 0.00000 0.00000 0.42638 0.00000 -0.28261 + 227 10D+2 0.00000 0.00000 -0.37805 0.00000 0.27609 + 228 10D-2 -0.56790 -0.47260 0.00000 0.47002 0.00000 + 229 11D 0 0.00000 0.00000 -0.34309 0.00000 -0.51144 + 230 11D+1 0.39607 0.05437 0.00000 0.91082 0.00000 + 231 11D-1 0.00000 0.00000 -1.07003 0.00000 0.66975 + 232 11D+2 0.00000 0.00000 0.82303 0.00000 -1.54553 + 233 11D-2 1.37183 0.78221 0.00000 -1.36172 0.00000 + 234 12D 0 0.00000 0.00000 -0.20633 0.00000 -0.20440 + 235 12D+1 0.18201 0.04045 0.00000 0.45621 0.00000 + 236 12D-1 0.00000 0.00000 -0.82680 0.00000 0.16407 + 237 12D+2 0.00000 0.00000 0.15261 0.00000 -0.68108 + 238 12D-2 0.38585 0.28623 0.00000 -0.38831 0.00000 + 239 13F 0 0.00000 0.00000 0.10064 0.00000 -0.18874 + 240 13F+1 -0.05493 0.19319 0.00000 -0.02013 0.00000 + 241 13F-1 0.00000 0.00000 0.24732 0.00000 -0.05832 + 242 13F+2 0.00000 0.00000 0.14283 0.00000 0.00250 + 243 13F-2 -0.13877 -0.22355 0.00000 0.18102 0.00000 + 244 13F+3 -0.17816 0.07888 0.00000 0.22703 0.00000 + 245 13F-3 0.00000 0.00000 0.19559 0.00000 -0.09461 + 246 14F 0 0.00000 0.00000 0.34924 0.00000 -0.21052 + 247 14F+1 -0.26892 -0.22016 0.00000 0.04152 0.00000 + 248 14F-1 0.00000 0.00000 0.27533 0.00000 -0.17233 + 249 14F+2 0.00000 0.00000 0.22204 0.00000 0.06615 + 250 14F-2 0.10602 0.07761 0.00000 0.28585 0.00000 + 251 14F+3 -0.30718 -0.22504 0.00000 0.08694 0.00000 + 252 14F-3 0.00000 0.00000 0.29647 0.00000 -0.26482 + 253 5 H 1S 0.00000 0.00000 -0.06989 0.00000 0.08593 + 254 2S 0.00000 0.00000 0.06137 0.00000 -2.35927 + 255 3S 0.00000 0.00000 5.25527 0.00000 -4.52138 + 256 4S 0.00000 0.00000 1.97650 0.00000 -17.79977 + 257 5S 0.00000 0.00000 -0.33746 0.00000 0.25104 + 258 6PX 0.39141 -0.32832 0.00000 0.70679 0.00000 + 259 6PY 0.00000 0.00000 0.13714 0.00000 0.57729 + 260 6PZ 0.00000 0.00000 -0.16793 0.00000 0.46677 + 261 7PX -0.91274 0.69118 0.00000 -1.58744 0.00000 + 262 7PY 0.00000 0.00000 -0.08483 0.00000 -1.68315 + 263 7PZ 0.00000 0.00000 0.50461 0.00000 -1.60163 + 264 8PX -1.24804 0.81614 0.00000 -2.30648 0.00000 + 265 8PY 0.00000 0.00000 -0.51974 0.00000 -1.21642 + 266 8PZ 0.00000 0.00000 0.77023 0.00000 -2.03708 + 267 9PX -0.01538 0.03946 0.00000 -0.37175 0.00000 + 268 9PY 0.00000 0.00000 -0.09403 0.00000 2.15545 + 269 9PZ 0.00000 0.00000 -0.56211 0.00000 -1.82395 + 270 10D 0 0.00000 0.00000 -0.34255 0.00000 0.01856 + 271 10D+1 -0.37349 0.33306 0.00000 0.30965 0.00000 + 272 10D-1 0.00000 0.00000 -0.42638 0.00000 -0.28261 + 273 10D+2 0.00000 0.00000 0.37805 0.00000 0.27609 + 274 10D-2 -0.56790 0.47260 0.00000 -0.47002 0.00000 + 275 11D 0 0.00000 0.00000 0.34309 0.00000 -0.51144 + 276 11D+1 0.39607 -0.05437 0.00000 -0.91082 0.00000 + 277 11D-1 0.00000 0.00000 1.07003 0.00000 0.66975 + 278 11D+2 0.00000 0.00000 -0.82303 0.00000 -1.54553 + 279 11D-2 1.37183 -0.78221 0.00000 1.36172 0.00000 + 280 12D 0 0.00000 0.00000 0.20633 0.00000 -0.20440 + 281 12D+1 0.18201 -0.04045 0.00000 -0.45621 0.00000 + 282 12D-1 0.00000 0.00000 0.82680 0.00000 0.16407 + 283 12D+2 0.00000 0.00000 -0.15261 0.00000 -0.68108 + 284 12D-2 0.38585 -0.28623 0.00000 0.38831 0.00000 + 285 13F 0 0.00000 0.00000 0.10064 0.00000 0.18874 + 286 13F+1 0.05493 0.19319 0.00000 -0.02013 0.00000 + 287 13F-1 0.00000 0.00000 0.24732 0.00000 0.05832 + 288 13F+2 0.00000 0.00000 0.14283 0.00000 -0.00250 + 289 13F-2 0.13877 -0.22355 0.00000 0.18102 0.00000 + 290 13F+3 0.17816 0.07888 0.00000 0.22703 0.00000 + 291 13F-3 0.00000 0.00000 0.19559 0.00000 0.09461 + 292 14F 0 0.00000 0.00000 0.34924 0.00000 0.21052 + 293 14F+1 0.26892 -0.22016 0.00000 0.04152 0.00000 + 294 14F-1 0.00000 0.00000 0.27533 0.00000 0.17233 + 295 14F+2 0.00000 0.00000 0.22204 0.00000 -0.06615 + 296 14F-2 -0.10602 0.07761 0.00000 0.28585 0.00000 + 297 14F+3 0.30718 -0.22504 0.00000 0.08694 0.00000 + 298 14F-3 0.00000 0.00000 0.29647 0.00000 0.26482 + 299 6 H 1S 0.00000 0.00000 -0.06989 0.00000 -0.08593 + 300 2S 0.00000 0.00000 0.06137 0.00000 2.35927 + 301 3S 0.00000 0.00000 5.25527 0.00000 4.52138 + 302 4S 0.00000 0.00000 1.97650 0.00000 17.79977 + 303 5S 0.00000 0.00000 -0.33746 0.00000 -0.25104 + 304 6PX -0.39141 0.32832 0.00000 0.70679 0.00000 + 305 6PY 0.00000 0.00000 -0.13714 0.00000 0.57729 + 306 6PZ 0.00000 0.00000 -0.16793 0.00000 -0.46677 + 307 7PX 0.91274 -0.69118 0.00000 -1.58744 0.00000 + 308 7PY 0.00000 0.00000 0.08483 0.00000 -1.68315 + 309 7PZ 0.00000 0.00000 0.50461 0.00000 1.60163 + 310 8PX 1.24804 -0.81614 0.00000 -2.30648 0.00000 + 311 8PY 0.00000 0.00000 0.51974 0.00000 -1.21642 + 312 8PZ 0.00000 0.00000 0.77023 0.00000 2.03708 + 313 9PX 0.01538 -0.03946 0.00000 -0.37175 0.00000 + 314 9PY 0.00000 0.00000 0.09403 0.00000 2.15545 + 315 9PZ 0.00000 0.00000 -0.56211 0.00000 1.82395 + 316 10D 0 0.00000 0.00000 -0.34255 0.00000 -0.01856 + 317 10D+1 0.37349 -0.33306 0.00000 0.30965 0.00000 + 318 10D-1 0.00000 0.00000 0.42638 0.00000 -0.28261 + 319 10D+2 0.00000 0.00000 0.37805 0.00000 -0.27609 + 320 10D-2 -0.56790 0.47260 0.00000 0.47002 0.00000 + 321 11D 0 0.00000 0.00000 0.34309 0.00000 0.51144 + 322 11D+1 -0.39607 0.05437 0.00000 -0.91082 0.00000 + 323 11D-1 0.00000 0.00000 -1.07003 0.00000 0.66975 + 324 11D+2 0.00000 0.00000 -0.82303 0.00000 1.54553 + 325 11D-2 1.37183 -0.78221 0.00000 -1.36172 0.00000 + 326 12D 0 0.00000 0.00000 0.20633 0.00000 0.20440 + 327 12D+1 -0.18201 0.04045 0.00000 -0.45621 0.00000 + 328 12D-1 0.00000 0.00000 -0.82680 0.00000 0.16407 + 329 12D+2 0.00000 0.00000 -0.15261 0.00000 0.68108 + 330 12D-2 0.38585 -0.28623 0.00000 -0.38831 0.00000 + 331 13F 0 0.00000 0.00000 0.10064 0.00000 -0.18874 + 332 13F+1 -0.05493 -0.19319 0.00000 -0.02013 0.00000 + 333 13F-1 0.00000 0.00000 -0.24732 0.00000 0.05832 + 334 13F+2 0.00000 0.00000 0.14283 0.00000 0.00250 + 335 13F-2 0.13877 -0.22355 0.00000 -0.18102 0.00000 + 336 13F+3 -0.17816 -0.07888 0.00000 0.22703 0.00000 + 337 13F-3 0.00000 0.00000 -0.19559 0.00000 0.09461 + 338 14F 0 0.00000 0.00000 0.34924 0.00000 -0.21052 + 339 14F+1 -0.26892 0.22016 0.00000 0.04152 0.00000 + 340 14F-1 0.00000 0.00000 -0.27533 0.00000 0.17233 + 341 14F+2 0.00000 0.00000 0.22204 0.00000 0.06615 + 342 14F-2 -0.10602 0.07761 0.00000 -0.28585 0.00000 + 343 14F+3 -0.30718 0.22504 0.00000 0.08694 0.00000 + 344 14F-3 0.00000 0.00000 -0.29647 0.00000 0.26482 + 316 317 318 319 320 + (AG)--V (AU)--V (B2G)--V (B1U)--V (B2U)--V + Eigenvalues -- 9.74988 9.81456 9.93559 9.96854 9.97283 + 1 1 C 1S -0.05535 0.00000 0.00000 0.10662 0.00000 + 2 2S 0.11860 0.00000 0.00000 -0.08212 0.00000 + 3 3S 1.00074 0.00000 0.00000 0.74557 0.00000 + 4 4S 5.33048 0.00000 0.00000 -6.81320 0.00000 + 5 5S 11.39096 0.00000 0.00000 -16.89709 0.00000 + 6 6S 0.57487 0.00000 0.00000 -6.58772 0.00000 + 7 7PX 0.00000 0.00000 -0.29881 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.19663 + 9 7PZ 0.24529 0.00000 0.00000 -0.55873 0.00000 + 10 8PX 0.00000 0.00000 0.51978 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.23087 + 12 8PZ -1.84708 0.00000 0.00000 -0.49707 0.00000 + 13 9PX 0.00000 0.00000 8.74707 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 -1.57787 + 15 9PZ 2.35823 0.00000 0.00000 22.45676 0.00000 + 16 10PX 0.00000 0.00000 2.24073 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.01946 + 18 10PZ 3.28250 0.00000 0.00000 10.20673 0.00000 + 19 11PX 0.00000 0.00000 0.24875 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.14032 + 21 11PZ 0.12683 0.00000 0.00000 1.59483 0.00000 + 22 12D 0 0.55379 0.00000 0.00000 0.30892 0.00000 + 23 12D+1 0.00000 0.00000 -0.01029 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.07512 + 25 12D+2 -0.02005 0.00000 0.00000 0.41938 0.00000 + 26 12D-2 0.00000 -0.05551 0.00000 0.00000 0.00000 + 27 13D 0 -1.67614 0.00000 0.00000 -1.89331 0.00000 + 28 13D+1 0.00000 0.00000 0.59816 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 2.03299 + 30 13D+2 -0.84827 0.00000 0.00000 -0.02629 0.00000 + 31 13D-2 0.00000 0.61941 0.00000 0.00000 0.00000 + 32 14D 0 -3.36945 0.00000 0.00000 -6.07334 0.00000 + 33 14D+1 0.00000 0.00000 0.65051 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 1.80585 + 35 14D+2 -3.22100 0.00000 0.00000 -2.68689 0.00000 + 36 14D-2 0.00000 2.71562 0.00000 0.00000 0.00000 + 37 15D 0 -1.79316 0.00000 0.00000 -0.98601 0.00000 + 38 15D+1 0.00000 0.00000 0.16477 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.62627 + 40 15D+2 -0.94859 0.00000 0.00000 -0.39173 0.00000 + 41 15D-2 0.00000 1.12768 0.00000 0.00000 0.00000 + 42 16F 0 -0.09870 0.00000 0.00000 1.05410 0.00000 + 43 16F+1 0.00000 0.00000 -0.09546 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.07919 + 45 16F+2 0.04533 0.00000 0.00000 0.34843 0.00000 + 46 16F-2 0.00000 -0.25706 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.27571 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.16612 + 49 17F 0 -0.37686 0.00000 0.00000 -1.76032 0.00000 + 50 17F+1 0.00000 0.00000 1.37017 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 2.97313 + 52 17F+2 -1.04870 0.00000 0.00000 -3.87323 0.00000 + 53 17F-2 0.00000 2.35644 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -1.52591 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.78407 + 56 18F 0 -0.35610 0.00000 0.00000 0.46933 0.00000 + 57 18F+1 0.00000 0.00000 0.67265 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.07600 + 59 18F+2 -0.74086 0.00000 0.00000 0.15030 0.00000 + 60 18F-2 0.00000 -0.45870 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.10821 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.01744 + 63 19G 0 -0.21593 0.00000 0.00000 -0.57568 0.00000 + 64 19G+1 0.00000 0.00000 -0.03900 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.02766 + 66 19G+2 0.05951 0.00000 0.00000 -0.04176 0.00000 + 67 19G-2 0.00000 -0.22165 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.10615 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.18558 + 70 19G+4 -0.16765 0.00000 0.00000 0.06602 0.00000 + 71 19G-4 0.00000 0.13171 0.00000 0.00000 0.00000 + 72 20G 0 -0.97400 0.00000 0.00000 1.49529 0.00000 + 73 20G+1 0.00000 0.00000 -0.52075 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.36762 + 75 20G+2 -0.82797 0.00000 0.00000 1.62411 0.00000 + 76 20G-2 0.00000 -1.23571 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -1.41986 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.15825 + 79 20G+4 0.08595 0.00000 0.00000 0.55143 0.00000 + 80 20G-4 0.00000 -1.14099 0.00000 0.00000 0.00000 + 81 2 C 1S -0.05535 0.00000 0.00000 -0.10662 0.00000 + 82 2S 0.11860 0.00000 0.00000 0.08212 0.00000 + 83 3S 1.00074 0.00000 0.00000 -0.74557 0.00000 + 84 4S 5.33048 0.00000 0.00000 6.81320 0.00000 + 85 5S 11.39096 0.00000 0.00000 16.89709 0.00000 + 86 6S 0.57487 0.00000 0.00000 6.58772 0.00000 + 87 7PX 0.00000 0.00000 0.29881 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.19663 + 89 7PZ -0.24529 0.00000 0.00000 -0.55873 0.00000 + 90 8PX 0.00000 0.00000 -0.51978 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 -0.23087 + 92 8PZ 1.84708 0.00000 0.00000 -0.49707 0.00000 + 93 9PX 0.00000 0.00000 -8.74707 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -1.57787 + 95 9PZ -2.35823 0.00000 0.00000 22.45676 0.00000 + 96 10PX 0.00000 0.00000 -2.24073 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 -0.01946 + 98 10PZ -3.28250 0.00000 0.00000 10.20673 0.00000 + 99 11PX 0.00000 0.00000 -0.24875 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 -0.14032 + 101 11PZ -0.12683 0.00000 0.00000 1.59483 0.00000 + 102 12D 0 0.55379 0.00000 0.00000 -0.30892 0.00000 + 103 12D+1 0.00000 0.00000 -0.01029 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.07512 + 105 12D+2 -0.02005 0.00000 0.00000 -0.41938 0.00000 + 106 12D-2 0.00000 0.05551 0.00000 0.00000 0.00000 + 107 13D 0 -1.67614 0.00000 0.00000 1.89331 0.00000 + 108 13D+1 0.00000 0.00000 0.59816 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 -2.03299 + 110 13D+2 -0.84827 0.00000 0.00000 0.02629 0.00000 + 111 13D-2 0.00000 -0.61941 0.00000 0.00000 0.00000 + 112 14D 0 -3.36945 0.00000 0.00000 6.07334 0.00000 + 113 14D+1 0.00000 0.00000 0.65051 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 -1.80585 + 115 14D+2 -3.22100 0.00000 0.00000 2.68689 0.00000 + 116 14D-2 0.00000 -2.71562 0.00000 0.00000 0.00000 + 117 15D 0 -1.79316 0.00000 0.00000 0.98601 0.00000 + 118 15D+1 0.00000 0.00000 0.16477 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 -0.62627 + 120 15D+2 -0.94859 0.00000 0.00000 0.39173 0.00000 + 121 15D-2 0.00000 -1.12768 0.00000 0.00000 0.00000 + 122 16F 0 0.09870 0.00000 0.00000 1.05410 0.00000 + 123 16F+1 0.00000 0.00000 0.09546 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.07919 + 125 16F+2 -0.04533 0.00000 0.00000 0.34843 0.00000 + 126 16F-2 0.00000 -0.25706 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.27571 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.16612 + 129 17F 0 0.37686 0.00000 0.00000 -1.76032 0.00000 + 130 17F+1 0.00000 0.00000 -1.37017 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 2.97313 + 132 17F+2 1.04870 0.00000 0.00000 -3.87323 0.00000 + 133 17F-2 0.00000 2.35644 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 1.52591 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.78407 + 136 18F 0 0.35610 0.00000 0.00000 0.46933 0.00000 + 137 18F+1 0.00000 0.00000 -0.67265 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.07600 + 139 18F+2 0.74086 0.00000 0.00000 0.15030 0.00000 + 140 18F-2 0.00000 -0.45870 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.10821 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.01744 + 143 19G 0 -0.21593 0.00000 0.00000 0.57568 0.00000 + 144 19G+1 0.00000 0.00000 -0.03900 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.02766 + 146 19G+2 0.05951 0.00000 0.00000 0.04176 0.00000 + 147 19G-2 0.00000 0.22165 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 -0.10615 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 -0.18558 + 150 19G+4 -0.16765 0.00000 0.00000 -0.06602 0.00000 + 151 19G-4 0.00000 -0.13171 0.00000 0.00000 0.00000 + 152 20G 0 -0.97400 0.00000 0.00000 -1.49529 0.00000 + 153 20G+1 0.00000 0.00000 -0.52075 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 -0.36762 + 155 20G+2 -0.82797 0.00000 0.00000 -1.62411 0.00000 + 156 20G-2 0.00000 1.23571 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -1.41986 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.15825 + 159 20G+4 0.08595 0.00000 0.00000 -0.55143 0.00000 + 160 20G-4 0.00000 1.14099 0.00000 0.00000 0.00000 + 161 3 H 1S 0.31101 0.00000 0.00000 0.13159 0.19155 + 162 2S -1.93610 0.00000 0.00000 -2.33859 -0.66041 + 163 3S -5.30873 0.00000 0.00000 -7.08967 -0.98231 + 164 4S -3.63234 0.00000 0.00000 -2.23513 -0.60400 + 165 5S -0.07128 0.00000 0.00000 -0.59761 0.11693 + 166 6PX 0.00000 0.49612 0.89826 0.00000 0.00000 + 167 6PY -0.12149 0.00000 0.00000 0.27994 -0.58095 + 168 6PZ -0.13828 0.00000 0.00000 0.21522 0.61992 + 169 7PX 0.00000 -1.15209 -2.22115 0.00000 0.00000 + 170 7PY 0.85137 0.00000 0.00000 0.03824 1.58010 + 171 7PZ 0.13883 0.00000 0.00000 0.58703 -1.50578 + 172 8PX 0.00000 -1.96286 -2.79233 0.00000 0.00000 + 173 8PY -0.36162 0.00000 0.00000 2.05298 1.55436 + 174 8PZ 2.20997 0.00000 0.00000 2.10606 -1.95693 + 175 9PX 0.00000 -1.02557 -0.76678 0.00000 0.00000 + 176 9PY -0.39225 0.00000 0.00000 0.42048 0.43371 + 177 9PZ 1.33360 0.00000 0.00000 0.21373 -0.64509 + 178 10D 0 0.41041 0.00000 0.00000 -0.13389 -0.27987 + 179 10D+1 0.00000 -0.63832 -0.11748 0.00000 0.00000 + 180 10D-1 0.34661 0.00000 0.00000 -0.06374 -0.09435 + 181 10D+2 0.18783 0.00000 0.00000 -0.30524 -0.29893 + 182 10D-2 0.00000 -0.20405 -0.36641 0.00000 0.00000 + 183 11D 0 -0.63175 0.00000 0.00000 0.32108 1.58199 + 184 11D+1 0.00000 1.50830 0.82331 0.00000 0.00000 + 185 11D-1 -0.94701 0.00000 0.00000 0.52620 0.56168 + 186 11D+2 -0.53862 0.00000 0.00000 0.15452 1.13836 + 187 11D-2 0.00000 0.52132 1.67978 0.00000 0.00000 + 188 12D 0 -0.48119 0.00000 0.00000 0.01351 0.63290 + 189 12D+1 0.00000 0.81125 0.14419 0.00000 0.00000 + 190 12D-1 -0.35564 0.00000 0.00000 -0.08860 0.29850 + 191 12D+2 -0.53322 0.00000 0.00000 0.19735 0.41214 + 192 12D-2 0.00000 0.25586 0.80401 0.00000 0.00000 + 193 13F 0 -0.10383 0.00000 0.00000 0.00312 -0.18246 + 194 13F+1 0.00000 -0.10732 0.01102 0.00000 0.00000 + 195 13F-1 0.27875 0.00000 0.00000 -0.27767 -0.39241 + 196 13F+2 -0.20583 0.00000 0.00000 0.26907 -0.05719 + 197 13F-2 0.00000 -0.15669 -0.31482 0.00000 0.00000 + 198 13F+3 0.00000 -0.04017 0.31011 0.00000 0.00000 + 199 13F-3 0.25233 0.00000 0.00000 0.08936 -0.07706 + 200 14F 0 -0.02142 0.00000 0.00000 -0.01865 -0.08401 + 201 14F+1 0.00000 -0.30165 0.08404 0.00000 0.00000 + 202 14F-1 0.24178 0.00000 0.00000 -0.19113 -0.24946 + 203 14F+2 -0.10184 0.00000 0.00000 0.17867 -0.07126 + 204 14F-2 0.00000 -0.26988 -0.14413 0.00000 0.00000 + 205 14F+3 0.00000 -0.00429 0.17648 0.00000 0.00000 + 206 14F-3 0.12622 0.00000 0.00000 -0.08394 -0.20478 + 207 4 H 1S 0.31101 0.00000 0.00000 0.13159 -0.19155 + 208 2S -1.93610 0.00000 0.00000 -2.33859 0.66041 + 209 3S -5.30873 0.00000 0.00000 -7.08967 0.98231 + 210 4S -3.63234 0.00000 0.00000 -2.23513 0.60400 + 211 5S -0.07128 0.00000 0.00000 -0.59761 -0.11693 + 212 6PX 0.00000 -0.49612 0.89826 0.00000 0.00000 + 213 6PY 0.12149 0.00000 0.00000 -0.27994 -0.58095 + 214 6PZ -0.13828 0.00000 0.00000 0.21522 -0.61992 + 215 7PX 0.00000 1.15209 -2.22115 0.00000 0.00000 + 216 7PY -0.85137 0.00000 0.00000 -0.03824 1.58010 + 217 7PZ 0.13883 0.00000 0.00000 0.58703 1.50578 + 218 8PX 0.00000 1.96286 -2.79233 0.00000 0.00000 + 219 8PY 0.36162 0.00000 0.00000 -2.05298 1.55436 + 220 8PZ 2.20997 0.00000 0.00000 2.10606 1.95693 + 221 9PX 0.00000 1.02557 -0.76678 0.00000 0.00000 + 222 9PY 0.39225 0.00000 0.00000 -0.42048 0.43371 + 223 9PZ 1.33360 0.00000 0.00000 0.21373 0.64509 + 224 10D 0 0.41041 0.00000 0.00000 -0.13389 0.27987 + 225 10D+1 0.00000 0.63832 -0.11748 0.00000 0.00000 + 226 10D-1 -0.34661 0.00000 0.00000 0.06374 -0.09435 + 227 10D+2 0.18783 0.00000 0.00000 -0.30524 0.29893 + 228 10D-2 0.00000 -0.20405 0.36641 0.00000 0.00000 + 229 11D 0 -0.63175 0.00000 0.00000 0.32108 -1.58199 + 230 11D+1 0.00000 -1.50830 0.82331 0.00000 0.00000 + 231 11D-1 0.94701 0.00000 0.00000 -0.52620 0.56168 + 232 11D+2 -0.53862 0.00000 0.00000 0.15452 -1.13836 + 233 11D-2 0.00000 0.52132 -1.67978 0.00000 0.00000 + 234 12D 0 -0.48119 0.00000 0.00000 0.01351 -0.63290 + 235 12D+1 0.00000 -0.81125 0.14419 0.00000 0.00000 + 236 12D-1 0.35564 0.00000 0.00000 0.08860 0.29850 + 237 12D+2 -0.53322 0.00000 0.00000 0.19735 -0.41214 + 238 12D-2 0.00000 0.25586 -0.80401 0.00000 0.00000 + 239 13F 0 -0.10383 0.00000 0.00000 0.00312 0.18246 + 240 13F+1 0.00000 0.10732 0.01102 0.00000 0.00000 + 241 13F-1 -0.27875 0.00000 0.00000 0.27767 -0.39241 + 242 13F+2 -0.20583 0.00000 0.00000 0.26907 0.05719 + 243 13F-2 0.00000 -0.15669 0.31482 0.00000 0.00000 + 244 13F+3 0.00000 0.04017 0.31011 0.00000 0.00000 + 245 13F-3 -0.25233 0.00000 0.00000 -0.08936 -0.07706 + 246 14F 0 -0.02142 0.00000 0.00000 -0.01865 0.08401 + 247 14F+1 0.00000 0.30165 0.08404 0.00000 0.00000 + 248 14F-1 -0.24178 0.00000 0.00000 0.19113 -0.24946 + 249 14F+2 -0.10184 0.00000 0.00000 0.17867 0.07126 + 250 14F-2 0.00000 -0.26988 0.14413 0.00000 0.00000 + 251 14F+3 0.00000 0.00429 0.17648 0.00000 0.00000 + 252 14F-3 -0.12622 0.00000 0.00000 0.08394 -0.20478 + 253 5 H 1S 0.31101 0.00000 0.00000 -0.13159 0.19155 + 254 2S -1.93610 0.00000 0.00000 2.33859 -0.66041 + 255 3S -5.30873 0.00000 0.00000 7.08967 -0.98231 + 256 4S -3.63234 0.00000 0.00000 2.23513 -0.60400 + 257 5S -0.07128 0.00000 0.00000 0.59761 0.11693 + 258 6PX 0.00000 -0.49612 -0.89826 0.00000 0.00000 + 259 6PY -0.12149 0.00000 0.00000 -0.27994 -0.58095 + 260 6PZ 0.13828 0.00000 0.00000 0.21522 -0.61992 + 261 7PX 0.00000 1.15209 2.22115 0.00000 0.00000 + 262 7PY 0.85137 0.00000 0.00000 -0.03824 1.58010 + 263 7PZ -0.13883 0.00000 0.00000 0.58703 1.50578 + 264 8PX 0.00000 1.96286 2.79233 0.00000 0.00000 + 265 8PY -0.36162 0.00000 0.00000 -2.05298 1.55436 + 266 8PZ -2.20997 0.00000 0.00000 2.10606 1.95693 + 267 9PX 0.00000 1.02557 0.76678 0.00000 0.00000 + 268 9PY -0.39225 0.00000 0.00000 -0.42048 0.43371 + 269 9PZ -1.33360 0.00000 0.00000 0.21373 0.64509 + 270 10D 0 0.41041 0.00000 0.00000 0.13389 -0.27987 + 271 10D+1 0.00000 -0.63832 -0.11748 0.00000 0.00000 + 272 10D-1 -0.34661 0.00000 0.00000 -0.06374 0.09435 + 273 10D+2 0.18783 0.00000 0.00000 0.30524 -0.29893 + 274 10D-2 0.00000 0.20405 0.36641 0.00000 0.00000 + 275 11D 0 -0.63175 0.00000 0.00000 -0.32108 1.58199 + 276 11D+1 0.00000 1.50830 0.82331 0.00000 0.00000 + 277 11D-1 0.94701 0.00000 0.00000 0.52620 -0.56168 + 278 11D+2 -0.53862 0.00000 0.00000 -0.15452 1.13836 + 279 11D-2 0.00000 -0.52132 -1.67978 0.00000 0.00000 + 280 12D 0 -0.48119 0.00000 0.00000 -0.01351 0.63290 + 281 12D+1 0.00000 0.81125 0.14419 0.00000 0.00000 + 282 12D-1 0.35564 0.00000 0.00000 -0.08860 -0.29850 + 283 12D+2 -0.53322 0.00000 0.00000 -0.19735 0.41214 + 284 12D-2 0.00000 -0.25586 -0.80401 0.00000 0.00000 + 285 13F 0 0.10383 0.00000 0.00000 0.00312 0.18246 + 286 13F+1 0.00000 0.10732 -0.01102 0.00000 0.00000 + 287 13F-1 0.27875 0.00000 0.00000 0.27767 -0.39241 + 288 13F+2 0.20583 0.00000 0.00000 0.26907 0.05719 + 289 13F-2 0.00000 -0.15669 -0.31482 0.00000 0.00000 + 290 13F+3 0.00000 0.04017 -0.31011 0.00000 0.00000 + 291 13F-3 0.25233 0.00000 0.00000 -0.08936 -0.07706 + 292 14F 0 0.02142 0.00000 0.00000 -0.01865 0.08401 + 293 14F+1 0.00000 0.30165 -0.08404 0.00000 0.00000 + 294 14F-1 0.24178 0.00000 0.00000 0.19113 -0.24946 + 295 14F+2 0.10184 0.00000 0.00000 0.17867 0.07126 + 296 14F-2 0.00000 -0.26988 -0.14413 0.00000 0.00000 + 297 14F+3 0.00000 0.00429 -0.17648 0.00000 0.00000 + 298 14F-3 0.12622 0.00000 0.00000 0.08394 -0.20478 + 299 6 H 1S 0.31101 0.00000 0.00000 -0.13159 -0.19155 + 300 2S -1.93610 0.00000 0.00000 2.33859 0.66041 + 301 3S -5.30873 0.00000 0.00000 7.08967 0.98231 + 302 4S -3.63234 0.00000 0.00000 2.23513 0.60400 + 303 5S -0.07128 0.00000 0.00000 0.59761 -0.11693 + 304 6PX 0.00000 0.49612 -0.89826 0.00000 0.00000 + 305 6PY 0.12149 0.00000 0.00000 0.27994 -0.58095 + 306 6PZ 0.13828 0.00000 0.00000 0.21522 0.61992 + 307 7PX 0.00000 -1.15209 2.22115 0.00000 0.00000 + 308 7PY -0.85137 0.00000 0.00000 0.03824 1.58010 + 309 7PZ -0.13883 0.00000 0.00000 0.58703 -1.50578 + 310 8PX 0.00000 -1.96286 2.79233 0.00000 0.00000 + 311 8PY 0.36162 0.00000 0.00000 2.05298 1.55436 + 312 8PZ -2.20997 0.00000 0.00000 2.10606 -1.95693 + 313 9PX 0.00000 -1.02557 0.76678 0.00000 0.00000 + 314 9PY 0.39225 0.00000 0.00000 0.42048 0.43371 + 315 9PZ -1.33360 0.00000 0.00000 0.21373 -0.64509 + 316 10D 0 0.41041 0.00000 0.00000 0.13389 0.27987 + 317 10D+1 0.00000 0.63832 -0.11748 0.00000 0.00000 + 318 10D-1 0.34661 0.00000 0.00000 0.06374 0.09435 + 319 10D+2 0.18783 0.00000 0.00000 0.30524 0.29893 + 320 10D-2 0.00000 0.20405 -0.36641 0.00000 0.00000 + 321 11D 0 -0.63175 0.00000 0.00000 -0.32108 -1.58199 + 322 11D+1 0.00000 -1.50830 0.82331 0.00000 0.00000 + 323 11D-1 -0.94701 0.00000 0.00000 -0.52620 -0.56168 + 324 11D+2 -0.53862 0.00000 0.00000 -0.15452 -1.13836 + 325 11D-2 0.00000 -0.52132 1.67978 0.00000 0.00000 + 326 12D 0 -0.48119 0.00000 0.00000 -0.01351 -0.63290 + 327 12D+1 0.00000 -0.81125 0.14419 0.00000 0.00000 + 328 12D-1 -0.35564 0.00000 0.00000 0.08860 -0.29850 + 329 12D+2 -0.53322 0.00000 0.00000 -0.19735 -0.41214 + 330 12D-2 0.00000 -0.25586 0.80401 0.00000 0.00000 + 331 13F 0 0.10383 0.00000 0.00000 0.00312 -0.18246 + 332 13F+1 0.00000 -0.10732 -0.01102 0.00000 0.00000 + 333 13F-1 -0.27875 0.00000 0.00000 -0.27767 -0.39241 + 334 13F+2 0.20583 0.00000 0.00000 0.26907 -0.05719 + 335 13F-2 0.00000 -0.15669 0.31482 0.00000 0.00000 + 336 13F+3 0.00000 -0.04017 -0.31011 0.00000 0.00000 + 337 13F-3 -0.25233 0.00000 0.00000 0.08936 -0.07706 + 338 14F 0 0.02142 0.00000 0.00000 -0.01865 -0.08401 + 339 14F+1 0.00000 -0.30165 -0.08404 0.00000 0.00000 + 340 14F-1 -0.24178 0.00000 0.00000 -0.19113 -0.24946 + 341 14F+2 0.10184 0.00000 0.00000 0.17867 -0.07126 + 342 14F-2 0.00000 -0.26988 0.14413 0.00000 0.00000 + 343 14F+3 0.00000 -0.00429 -0.17648 0.00000 0.00000 + 344 14F-3 -0.12622 0.00000 0.00000 -0.08394 -0.20478 + 321 322 323 324 325 + (B2U)--V (B1G)--V (B3U)--V (B1U)--V (AG)--V + Eigenvalues -- 10.13177 10.21725 10.22354 10.22692 10.27925 + 1 1 C 1S 0.00000 0.00000 0.00000 0.01851 -0.00149 + 2 2S 0.00000 0.00000 0.00000 0.00358 -0.01977 + 3 3S 0.00000 0.00000 0.00000 -3.15847 -0.71763 + 4 4S 0.00000 0.00000 0.00000 26.01959 10.51100 + 5 5S 0.00000 0.00000 0.00000 14.10322 11.61309 + 6 6S 0.00000 0.00000 0.00000 2.43136 0.87987 + 7 7PX 0.00000 0.00000 -0.41692 0.00000 0.00000 + 8 7PY 0.29479 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.23780 0.47973 + 10 8PX 0.00000 0.00000 0.77341 0.00000 0.00000 + 11 8PY -1.11847 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 -1.12020 -4.02522 + 13 9PX 0.00000 0.00000 2.09993 0.00000 0.00000 + 14 9PY 5.72262 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 -4.05481 13.57115 + 16 10PX 0.00000 0.00000 0.08527 0.00000 0.00000 + 17 10PY 3.01009 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.94946 4.77207 + 19 11PX 0.00000 0.00000 0.00708 0.00000 0.00000 + 20 11PY 0.08196 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 -0.38781 0.45981 + 22 12D 0 0.00000 0.00000 0.00000 -0.20016 0.36096 + 23 12D+1 0.00000 0.00000 -0.12244 0.00000 0.00000 + 24 12D-1 -0.17106 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.22157 0.38744 + 26 12D-2 0.00000 -0.22923 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 1.24022 -0.18698 + 28 13D+1 0.00000 0.00000 1.41391 0.00000 0.00000 + 29 13D-1 1.99451 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -1.28080 -0.74298 + 31 13D-2 0.00000 2.02682 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.01876 0.38477 + 33 14D+1 0.00000 0.00000 0.27351 0.00000 0.00000 + 34 14D-1 -0.29678 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 -1.93723 -1.74776 + 36 14D-2 0.00000 0.00254 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 -0.30422 -0.63850 + 38 15D+1 0.00000 0.00000 -0.02753 0.00000 0.00000 + 39 15D-1 0.65509 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 -0.58030 -0.40263 + 41 15D-2 0.00000 -0.07053 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.21860 -0.03724 + 43 16F+1 0.00000 0.00000 0.02687 0.00000 0.00000 + 44 16F-1 -0.28976 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.42432 0.28564 + 46 16F-2 0.00000 0.77578 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.70899 0.00000 0.00000 + 48 16F-3 0.18476 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 -3.26205 0.00523 + 50 17F+1 0.00000 0.00000 0.26992 0.00000 0.00000 + 51 17F-1 -0.34911 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 -3.68595 -2.63920 + 53 17F-2 0.00000 0.77912 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -1.10109 0.00000 0.00000 + 55 17F-3 -1.19911 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 -1.75454 0.02010 + 57 18F+1 0.00000 0.00000 0.05991 0.00000 0.00000 + 58 18F-1 0.22169 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -1.46783 -0.59174 + 60 18F-2 0.00000 -0.20397 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.02489 0.00000 0.00000 + 62 18F-3 -0.38333 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.09385 -0.04386 + 64 19G+1 0.00000 0.00000 -0.10801 0.00000 0.00000 + 65 19G-1 -0.07787 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 -0.20647 0.24413 + 67 19G-2 0.00000 0.30729 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 -0.63016 0.00000 0.00000 + 69 19G-3 0.16289 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 -0.16481 0.16799 + 71 19G-4 0.00000 -0.52725 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.78646 -2.08682 + 73 20G+1 0.00000 0.00000 -0.27285 0.00000 0.00000 + 74 20G-1 -2.60586 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 1.73969 -2.14530 + 76 20G-2 0.00000 -0.01591 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.25363 0.00000 0.00000 + 78 20G-3 -0.78282 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.63041 -0.31542 + 80 20G-4 0.00000 0.04174 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 -0.01851 -0.00149 + 82 2S 0.00000 0.00000 0.00000 -0.00358 -0.01977 + 83 3S 0.00000 0.00000 0.00000 3.15847 -0.71763 + 84 4S 0.00000 0.00000 0.00000 -26.01959 10.51100 + 85 5S 0.00000 0.00000 0.00000 -14.10322 11.61309 + 86 6S 0.00000 0.00000 0.00000 -2.43136 0.87987 + 87 7PX 0.00000 0.00000 -0.41692 0.00000 0.00000 + 88 7PY 0.29479 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.23780 -0.47973 + 90 8PX 0.00000 0.00000 0.77341 0.00000 0.00000 + 91 8PY -1.11847 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 -1.12020 4.02522 + 93 9PX 0.00000 0.00000 2.09993 0.00000 0.00000 + 94 9PY 5.72262 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 -4.05481 -13.57115 + 96 10PX 0.00000 0.00000 0.08527 0.00000 0.00000 + 97 10PY 3.01009 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.94946 -4.77207 + 99 11PX 0.00000 0.00000 0.00708 0.00000 0.00000 + 100 11PY 0.08196 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -0.38781 -0.45981 + 102 12D 0 0.00000 0.00000 0.00000 0.20016 0.36096 + 103 12D+1 0.00000 0.00000 0.12244 0.00000 0.00000 + 104 12D-1 0.17106 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.22157 0.38744 + 106 12D-2 0.00000 -0.22923 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -1.24022 -0.18698 + 108 13D+1 0.00000 0.00000 -1.41391 0.00000 0.00000 + 109 13D-1 -1.99451 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 1.28080 -0.74298 + 111 13D-2 0.00000 2.02682 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 -0.01876 0.38477 + 113 14D+1 0.00000 0.00000 -0.27351 0.00000 0.00000 + 114 14D-1 0.29678 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 1.93723 -1.74776 + 116 14D-2 0.00000 0.00254 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.30422 -0.63850 + 118 15D+1 0.00000 0.00000 0.02753 0.00000 0.00000 + 119 15D-1 -0.65509 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.58030 -0.40263 + 121 15D-2 0.00000 -0.07053 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.21860 0.03724 + 123 16F+1 0.00000 0.00000 0.02687 0.00000 0.00000 + 124 16F-1 -0.28976 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.42432 -0.28564 + 126 16F-2 0.00000 -0.77578 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.70899 0.00000 0.00000 + 128 16F-3 0.18476 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 -3.26205 -0.00523 + 130 17F+1 0.00000 0.00000 0.26992 0.00000 0.00000 + 131 17F-1 -0.34911 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 -3.68595 2.63920 + 133 17F-2 0.00000 -0.77912 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -1.10109 0.00000 0.00000 + 135 17F-3 -1.19911 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 -1.75454 -0.02010 + 137 18F+1 0.00000 0.00000 0.05991 0.00000 0.00000 + 138 18F-1 0.22169 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -1.46783 0.59174 + 140 18F-2 0.00000 0.20397 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.02489 0.00000 0.00000 + 142 18F-3 -0.38333 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.09385 -0.04386 + 144 19G+1 0.00000 0.00000 0.10801 0.00000 0.00000 + 145 19G-1 0.07787 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.20647 0.24413 + 147 19G-2 0.00000 0.30729 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.63016 0.00000 0.00000 + 149 19G-3 -0.16289 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.16481 0.16799 + 151 19G-4 0.00000 -0.52725 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 -0.78646 -2.08682 + 153 20G+1 0.00000 0.00000 0.27285 0.00000 0.00000 + 154 20G-1 2.60586 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -1.73969 -2.14530 + 156 20G-2 0.00000 -0.01591 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.25363 0.00000 0.00000 + 158 20G-3 0.78282 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 -0.63041 -0.31542 + 160 20G-4 0.00000 0.04174 0.00000 0.00000 0.00000 + 161 3 H 1S 0.49860 0.00000 0.00000 0.48421 0.54048 + 162 2S -2.74436 0.00000 0.00000 -2.87901 -4.08599 + 163 3S -3.16869 0.00000 0.00000 -9.12822 -7.05280 + 164 4S -2.97555 0.00000 0.00000 -4.08425 -3.58388 + 165 5S -0.10094 0.00000 0.00000 0.04831 -0.11792 + 166 6PX 0.00000 0.50773 0.56499 0.00000 0.00000 + 167 6PY -0.01783 0.00000 0.00000 -0.12659 -0.37366 + 168 6PZ -0.65265 0.00000 0.00000 -0.58676 0.47441 + 169 7PX 0.00000 -1.43514 -1.64063 0.00000 0.00000 + 170 7PY 0.08137 0.00000 0.00000 0.96771 1.85796 + 171 7PZ 2.03888 0.00000 0.00000 1.99077 -0.98871 + 172 8PX 0.00000 -0.13464 -0.78173 0.00000 0.00000 + 173 8PY 0.37444 0.00000 0.00000 1.29957 2.49567 + 174 8PZ 1.71603 0.00000 0.00000 3.14009 -1.15431 + 175 9PX 0.00000 0.09492 -0.03847 0.00000 0.00000 + 176 9PY 0.47413 0.00000 0.00000 0.42052 0.45677 + 177 9PZ 0.12001 0.00000 0.00000 0.92839 0.03615 + 178 10D 0 -0.20030 0.00000 0.00000 0.20255 -0.39892 + 179 10D+1 0.00000 0.24419 0.18864 0.00000 0.00000 + 180 10D-1 0.40754 0.00000 0.00000 0.41786 0.05270 + 181 10D+2 -0.14706 0.00000 0.00000 -0.08039 -0.12707 + 182 10D-2 0.00000 0.37273 0.34478 0.00000 0.00000 + 183 11D 0 0.08780 0.00000 0.00000 -0.37927 1.00477 + 184 11D+1 0.00000 0.39769 0.59474 0.00000 0.00000 + 185 11D-1 -1.24777 0.00000 0.00000 -1.02810 0.16812 + 186 11D+2 -0.16891 0.00000 0.00000 -0.02144 -0.02220 + 187 11D-2 0.00000 0.73606 0.80825 0.00000 0.00000 + 188 12D 0 -0.01341 0.00000 0.00000 -0.11456 0.44803 + 189 12D+1 0.00000 0.05928 0.08135 0.00000 0.00000 + 190 12D-1 -0.22743 0.00000 0.00000 -0.59502 0.30104 + 191 12D+2 0.07126 0.00000 0.00000 -0.18737 -0.02588 + 192 12D-2 0.00000 -0.00838 0.12530 0.00000 0.00000 + 193 13F 0 -0.17319 0.00000 0.00000 -0.13665 0.11808 + 194 13F+1 0.00000 -0.03807 -0.06215 0.00000 0.00000 + 195 13F-1 0.06067 0.00000 0.00000 0.02422 0.04710 + 196 13F+2 -0.05994 0.00000 0.00000 0.00191 0.07756 + 197 13F-2 0.00000 -0.40691 -0.47161 0.00000 0.00000 + 198 13F+3 0.00000 0.44408 0.39907 0.00000 0.00000 + 199 13F-3 0.06791 0.00000 0.00000 0.11967 0.19059 + 200 14F 0 -0.30982 0.00000 0.00000 -0.07881 -0.11051 + 201 14F+1 0.00000 0.01331 0.00871 0.00000 0.00000 + 202 14F-1 -0.03581 0.00000 0.00000 -0.00570 -0.07119 + 203 14F+2 -0.14471 0.00000 0.00000 -0.12513 0.00361 + 204 14F-2 0.00000 -0.05003 -0.04584 0.00000 0.00000 + 205 14F+3 0.00000 0.02118 -0.01416 0.00000 0.00000 + 206 14F-3 -0.09453 0.00000 0.00000 0.04705 0.17719 + 207 4 H 1S -0.49860 0.00000 0.00000 0.48421 0.54048 + 208 2S 2.74436 0.00000 0.00000 -2.87901 -4.08599 + 209 3S 3.16869 0.00000 0.00000 -9.12822 -7.05280 + 210 4S 2.97555 0.00000 0.00000 -4.08425 -3.58388 + 211 5S 0.10094 0.00000 0.00000 0.04831 -0.11792 + 212 6PX 0.00000 -0.50773 0.56499 0.00000 0.00000 + 213 6PY -0.01783 0.00000 0.00000 0.12659 0.37366 + 214 6PZ 0.65265 0.00000 0.00000 -0.58676 0.47441 + 215 7PX 0.00000 1.43514 -1.64063 0.00000 0.00000 + 216 7PY 0.08137 0.00000 0.00000 -0.96771 -1.85796 + 217 7PZ -2.03888 0.00000 0.00000 1.99077 -0.98871 + 218 8PX 0.00000 0.13464 -0.78173 0.00000 0.00000 + 219 8PY 0.37444 0.00000 0.00000 -1.29957 -2.49567 + 220 8PZ -1.71603 0.00000 0.00000 3.14009 -1.15431 + 221 9PX 0.00000 -0.09492 -0.03847 0.00000 0.00000 + 222 9PY 0.47413 0.00000 0.00000 -0.42052 -0.45677 + 223 9PZ -0.12001 0.00000 0.00000 0.92839 0.03615 + 224 10D 0 0.20030 0.00000 0.00000 0.20255 -0.39892 + 225 10D+1 0.00000 -0.24419 0.18864 0.00000 0.00000 + 226 10D-1 0.40754 0.00000 0.00000 -0.41786 -0.05270 + 227 10D+2 0.14706 0.00000 0.00000 -0.08039 -0.12707 + 228 10D-2 0.00000 0.37273 -0.34478 0.00000 0.00000 + 229 11D 0 -0.08780 0.00000 0.00000 -0.37927 1.00477 + 230 11D+1 0.00000 -0.39769 0.59474 0.00000 0.00000 + 231 11D-1 -1.24777 0.00000 0.00000 1.02810 -0.16812 + 232 11D+2 0.16891 0.00000 0.00000 -0.02144 -0.02220 + 233 11D-2 0.00000 0.73606 -0.80825 0.00000 0.00000 + 234 12D 0 0.01341 0.00000 0.00000 -0.11456 0.44803 + 235 12D+1 0.00000 -0.05928 0.08135 0.00000 0.00000 + 236 12D-1 -0.22743 0.00000 0.00000 0.59502 -0.30104 + 237 12D+2 -0.07126 0.00000 0.00000 -0.18737 -0.02588 + 238 12D-2 0.00000 -0.00838 -0.12530 0.00000 0.00000 + 239 13F 0 0.17319 0.00000 0.00000 -0.13665 0.11808 + 240 13F+1 0.00000 0.03807 -0.06215 0.00000 0.00000 + 241 13F-1 0.06067 0.00000 0.00000 -0.02422 -0.04710 + 242 13F+2 0.05994 0.00000 0.00000 0.00191 0.07756 + 243 13F-2 0.00000 -0.40691 0.47161 0.00000 0.00000 + 244 13F+3 0.00000 -0.44408 0.39907 0.00000 0.00000 + 245 13F-3 0.06791 0.00000 0.00000 -0.11967 -0.19059 + 246 14F 0 0.30982 0.00000 0.00000 -0.07881 -0.11051 + 247 14F+1 0.00000 -0.01331 0.00871 0.00000 0.00000 + 248 14F-1 -0.03581 0.00000 0.00000 0.00570 0.07119 + 249 14F+2 0.14471 0.00000 0.00000 -0.12513 0.00361 + 250 14F-2 0.00000 -0.05003 0.04584 0.00000 0.00000 + 251 14F+3 0.00000 -0.02118 -0.01416 0.00000 0.00000 + 252 14F-3 -0.09453 0.00000 0.00000 -0.04705 -0.17719 + 253 5 H 1S 0.49860 0.00000 0.00000 -0.48421 0.54048 + 254 2S -2.74436 0.00000 0.00000 2.87901 -4.08599 + 255 3S -3.16869 0.00000 0.00000 9.12822 -7.05280 + 256 4S -2.97555 0.00000 0.00000 4.08425 -3.58388 + 257 5S -0.10094 0.00000 0.00000 -0.04831 -0.11792 + 258 6PX 0.00000 0.50773 0.56499 0.00000 0.00000 + 259 6PY -0.01783 0.00000 0.00000 0.12659 -0.37366 + 260 6PZ 0.65265 0.00000 0.00000 -0.58676 -0.47441 + 261 7PX 0.00000 -1.43514 -1.64063 0.00000 0.00000 + 262 7PY 0.08137 0.00000 0.00000 -0.96771 1.85796 + 263 7PZ -2.03888 0.00000 0.00000 1.99077 0.98871 + 264 8PX 0.00000 -0.13464 -0.78173 0.00000 0.00000 + 265 8PY 0.37444 0.00000 0.00000 -1.29957 2.49567 + 266 8PZ -1.71603 0.00000 0.00000 3.14009 1.15431 + 267 9PX 0.00000 0.09492 -0.03847 0.00000 0.00000 + 268 9PY 0.47413 0.00000 0.00000 -0.42052 0.45677 + 269 9PZ -0.12001 0.00000 0.00000 0.92839 -0.03615 + 270 10D 0 -0.20030 0.00000 0.00000 -0.20255 -0.39892 + 271 10D+1 0.00000 -0.24419 -0.18864 0.00000 0.00000 + 272 10D-1 -0.40754 0.00000 0.00000 0.41786 -0.05270 + 273 10D+2 -0.14706 0.00000 0.00000 0.08039 -0.12707 + 274 10D-2 0.00000 0.37273 0.34478 0.00000 0.00000 + 275 11D 0 0.08780 0.00000 0.00000 0.37927 1.00477 + 276 11D+1 0.00000 -0.39769 -0.59474 0.00000 0.00000 + 277 11D-1 1.24777 0.00000 0.00000 -1.02810 -0.16812 + 278 11D+2 -0.16891 0.00000 0.00000 0.02144 -0.02220 + 279 11D-2 0.00000 0.73606 0.80825 0.00000 0.00000 + 280 12D 0 -0.01341 0.00000 0.00000 0.11456 0.44803 + 281 12D+1 0.00000 -0.05928 -0.08135 0.00000 0.00000 + 282 12D-1 0.22743 0.00000 0.00000 -0.59502 -0.30104 + 283 12D+2 0.07126 0.00000 0.00000 0.18737 -0.02588 + 284 12D-2 0.00000 -0.00838 0.12530 0.00000 0.00000 + 285 13F 0 0.17319 0.00000 0.00000 -0.13665 -0.11808 + 286 13F+1 0.00000 -0.03807 -0.06215 0.00000 0.00000 + 287 13F-1 0.06067 0.00000 0.00000 -0.02422 0.04710 + 288 13F+2 0.05994 0.00000 0.00000 0.00191 -0.07756 + 289 13F-2 0.00000 0.40691 0.47161 0.00000 0.00000 + 290 13F+3 0.00000 0.44408 0.39907 0.00000 0.00000 + 291 13F-3 0.06791 0.00000 0.00000 -0.11967 0.19059 + 292 14F 0 0.30982 0.00000 0.00000 -0.07881 0.11051 + 293 14F+1 0.00000 0.01331 0.00871 0.00000 0.00000 + 294 14F-1 -0.03581 0.00000 0.00000 0.00570 -0.07119 + 295 14F+2 0.14471 0.00000 0.00000 -0.12513 -0.00361 + 296 14F-2 0.00000 0.05003 0.04584 0.00000 0.00000 + 297 14F+3 0.00000 0.02118 -0.01416 0.00000 0.00000 + 298 14F-3 -0.09453 0.00000 0.00000 -0.04705 0.17719 + 299 6 H 1S -0.49860 0.00000 0.00000 -0.48421 0.54048 + 300 2S 2.74436 0.00000 0.00000 2.87901 -4.08599 + 301 3S 3.16869 0.00000 0.00000 9.12822 -7.05280 + 302 4S 2.97555 0.00000 0.00000 4.08425 -3.58388 + 303 5S 0.10094 0.00000 0.00000 -0.04831 -0.11792 + 304 6PX 0.00000 -0.50773 0.56499 0.00000 0.00000 + 305 6PY -0.01783 0.00000 0.00000 -0.12659 0.37366 + 306 6PZ -0.65265 0.00000 0.00000 -0.58676 -0.47441 + 307 7PX 0.00000 1.43514 -1.64063 0.00000 0.00000 + 308 7PY 0.08137 0.00000 0.00000 0.96771 -1.85796 + 309 7PZ 2.03888 0.00000 0.00000 1.99077 0.98871 + 310 8PX 0.00000 0.13464 -0.78173 0.00000 0.00000 + 311 8PY 0.37444 0.00000 0.00000 1.29957 -2.49567 + 312 8PZ 1.71603 0.00000 0.00000 3.14009 1.15431 + 313 9PX 0.00000 -0.09492 -0.03847 0.00000 0.00000 + 314 9PY 0.47413 0.00000 0.00000 0.42052 -0.45677 + 315 9PZ 0.12001 0.00000 0.00000 0.92839 -0.03615 + 316 10D 0 0.20030 0.00000 0.00000 -0.20255 -0.39892 + 317 10D+1 0.00000 0.24419 -0.18864 0.00000 0.00000 + 318 10D-1 -0.40754 0.00000 0.00000 -0.41786 0.05270 + 319 10D+2 0.14706 0.00000 0.00000 0.08039 -0.12707 + 320 10D-2 0.00000 0.37273 -0.34478 0.00000 0.00000 + 321 11D 0 -0.08780 0.00000 0.00000 0.37927 1.00477 + 322 11D+1 0.00000 0.39769 -0.59474 0.00000 0.00000 + 323 11D-1 1.24777 0.00000 0.00000 1.02810 0.16812 + 324 11D+2 0.16891 0.00000 0.00000 0.02144 -0.02220 + 325 11D-2 0.00000 0.73606 -0.80825 0.00000 0.00000 + 326 12D 0 0.01341 0.00000 0.00000 0.11456 0.44803 + 327 12D+1 0.00000 0.05928 -0.08135 0.00000 0.00000 + 328 12D-1 0.22743 0.00000 0.00000 0.59502 0.30104 + 329 12D+2 -0.07126 0.00000 0.00000 0.18737 -0.02588 + 330 12D-2 0.00000 -0.00838 -0.12530 0.00000 0.00000 + 331 13F 0 -0.17319 0.00000 0.00000 -0.13665 -0.11808 + 332 13F+1 0.00000 0.03807 -0.06215 0.00000 0.00000 + 333 13F-1 0.06067 0.00000 0.00000 0.02422 -0.04710 + 334 13F+2 -0.05994 0.00000 0.00000 0.00191 -0.07756 + 335 13F-2 0.00000 0.40691 -0.47161 0.00000 0.00000 + 336 13F+3 0.00000 -0.44408 0.39907 0.00000 0.00000 + 337 13F-3 0.06791 0.00000 0.00000 0.11967 -0.19059 + 338 14F 0 -0.30982 0.00000 0.00000 -0.07881 0.11051 + 339 14F+1 0.00000 -0.01331 0.00871 0.00000 0.00000 + 340 14F-1 -0.03581 0.00000 0.00000 -0.00570 0.07119 + 341 14F+2 -0.14471 0.00000 0.00000 -0.12513 -0.00361 + 342 14F-2 0.00000 0.05003 -0.04584 0.00000 0.00000 + 343 14F+3 0.00000 -0.02118 -0.01416 0.00000 0.00000 + 344 14F-3 -0.09453 0.00000 0.00000 0.04705 -0.17719 + 326 327 328 329 330 + (B3G)--V (B1U)--V (AU)--V (AG)--V (B2G)--V + Eigenvalues -- 10.46658 10.51570 10.51948 10.58400 10.67059 + 1 1 C 1S 0.00000 -0.02481 0.00000 -0.03208 0.00000 + 2 2S 0.00000 -0.03205 0.00000 0.13820 0.00000 + 3 3S 0.00000 -3.03332 0.00000 2.24557 0.00000 + 4 4S 0.00000 8.60504 0.00000 1.18561 0.00000 + 5 5S 0.00000 18.74588 0.00000 -3.40664 0.00000 + 6 6S 0.00000 0.43035 0.00000 -0.07572 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 -0.37842 + 8 7PY 0.28149 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.28664 0.00000 -0.24253 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.83724 + 11 8PY -2.84174 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 -0.90137 0.00000 1.08143 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.30873 + 14 9PY 34.43768 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 10.98935 0.00000 4.35665 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.19683 + 17 10PY 31.72523 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 -6.99734 0.00000 -1.12141 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00376 + 20 11PY -0.49080 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.15785 0.00000 -0.04441 0.00000 + 22 12D 0 0.00000 -0.34958 0.00000 -0.48267 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.23947 + 24 12D-1 0.14446 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 -0.05127 0.00000 -0.61363 0.00000 + 26 12D-2 0.00000 0.00000 -0.32886 0.00000 0.00000 + 27 13D 0 0.00000 3.37657 0.00000 2.53892 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 1.46613 + 29 13D-1 -3.33007 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.41478 0.00000 2.07052 0.00000 + 31 13D-2 0.00000 0.00000 2.71826 0.00000 0.00000 + 32 14D 0 0.00000 2.68710 0.00000 3.21017 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 -1.07103 + 34 14D-1 20.29212 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 -0.84370 0.00000 1.96138 0.00000 + 36 14D-2 0.00000 0.00000 1.08459 0.00000 0.00000 + 37 15D 0 0.00000 2.43460 0.00000 1.02625 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.29167 + 39 15D-1 1.67233 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 1.35870 0.00000 0.47677 0.00000 + 41 15D-2 0.00000 0.00000 0.39716 0.00000 0.00000 + 42 16F 0 0.00000 -0.24626 0.00000 0.11174 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.15243 + 44 16F-1 -0.55740 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.11331 0.00000 -0.11975 0.00000 + 46 16F-2 0.00000 0.00000 0.64075 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.65290 + 48 16F-3 0.20517 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 -0.04250 0.00000 0.88738 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.32238 + 51 17F-1 4.16644 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 -1.01434 0.00000 0.09120 0.00000 + 53 17F-2 0.00000 0.00000 2.25763 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.66258 + 55 17F-3 -1.59352 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.65402 0.00000 0.68737 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.17386 + 58 18F-1 -1.06088 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.72643 0.00000 0.59655 0.00000 + 60 18F-2 0.00000 0.00000 0.00708 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.23180 + 62 18F-3 -3.36180 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 -0.02420 0.00000 -0.04856 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.18873 + 65 19G-1 -0.37315 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 -0.30909 0.00000 -0.31538 0.00000 + 67 19G-2 0.00000 0.00000 0.39564 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.97118 + 69 19G-3 0.20530 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 -0.22646 0.00000 -0.36196 0.00000 + 71 19G-4 0.00000 0.00000 -0.64116 0.00000 0.00000 + 72 20G 0 0.00000 -1.56357 0.00000 -0.59224 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.18847 + 74 20G-1 -3.67361 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 -1.81368 0.00000 -0.86917 0.00000 + 76 20G-2 0.00000 0.00000 -0.49641 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.51438 + 78 20G-3 -2.59047 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 -0.57175 0.00000 -0.22891 0.00000 + 80 20G-4 0.00000 0.00000 -0.47298 0.00000 0.00000 + 81 2 C 1S 0.00000 0.02481 0.00000 -0.03208 0.00000 + 82 2S 0.00000 0.03205 0.00000 0.13820 0.00000 + 83 3S 0.00000 3.03332 0.00000 2.24557 0.00000 + 84 4S 0.00000 -8.60504 0.00000 1.18561 0.00000 + 85 5S 0.00000 -18.74588 0.00000 -3.40664 0.00000 + 86 6S 0.00000 -0.43035 0.00000 -0.07572 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.37842 + 88 7PY -0.28149 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.28664 0.00000 0.24253 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 -0.83724 + 91 8PY 2.84174 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 -0.90137 0.00000 -1.08143 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 -0.30873 + 94 9PY -34.43768 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 10.98935 0.00000 -4.35665 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 -0.19683 + 97 10PY -31.72523 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 -6.99734 0.00000 1.12141 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 -0.00376 + 100 11PY 0.49080 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.15785 0.00000 0.04441 0.00000 + 102 12D 0 0.00000 0.34958 0.00000 -0.48267 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 -0.23947 + 104 12D-1 0.14446 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.05127 0.00000 -0.61363 0.00000 + 106 12D-2 0.00000 0.00000 0.32886 0.00000 0.00000 + 107 13D 0 0.00000 -3.37657 0.00000 2.53892 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 1.46613 + 109 13D-1 -3.33007 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 -0.41478 0.00000 2.07052 0.00000 + 111 13D-2 0.00000 0.00000 -2.71826 0.00000 0.00000 + 112 14D 0 0.00000 -2.68710 0.00000 3.21017 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 -1.07103 + 114 14D-1 20.29212 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.84370 0.00000 1.96138 0.00000 + 116 14D-2 0.00000 0.00000 -1.08459 0.00000 0.00000 + 117 15D 0 0.00000 -2.43460 0.00000 1.02625 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 -0.29167 + 119 15D-1 1.67233 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 -1.35870 0.00000 0.47677 0.00000 + 121 15D-2 0.00000 0.00000 -0.39716 0.00000 0.00000 + 122 16F 0 0.00000 -0.24626 0.00000 -0.11174 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.15243 + 124 16F-1 0.55740 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.11331 0.00000 0.11975 0.00000 + 126 16F-2 0.00000 0.00000 0.64075 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.65290 + 128 16F-3 -0.20517 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.04250 0.00000 -0.88738 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.32238 + 131 17F-1 -4.16644 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 -1.01434 0.00000 -0.09120 0.00000 + 133 17F-2 0.00000 0.00000 2.25763 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.66258 + 135 17F-3 1.59352 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.65402 0.00000 -0.68737 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 -0.17386 + 138 18F-1 1.06088 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.72643 0.00000 -0.59655 0.00000 + 140 18F-2 0.00000 0.00000 0.00708 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 -0.23180 + 142 18F-3 3.36180 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.02420 0.00000 -0.04856 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 -0.18873 + 145 19G-1 -0.37315 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.30909 0.00000 -0.31538 0.00000 + 147 19G-2 0.00000 0.00000 -0.39564 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 -0.97118 + 149 19G-3 0.20530 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.22646 0.00000 -0.36196 0.00000 + 151 19G-4 0.00000 0.00000 0.64116 0.00000 0.00000 + 152 20G 0 0.00000 1.56357 0.00000 -0.59224 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.18847 + 154 20G-1 -3.67361 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 1.81368 0.00000 -0.86917 0.00000 + 156 20G-2 0.00000 0.00000 0.49641 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.51438 + 158 20G-3 -2.59047 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.57175 0.00000 -0.22891 0.00000 + 160 20G-4 0.00000 0.00000 0.47298 0.00000 0.00000 + 161 3 H 1S 0.63546 0.34283 0.00000 0.04994 0.00000 + 162 2S -5.59046 -2.08865 0.00000 0.65530 0.00000 + 163 3S -33.27649 -4.91554 0.00000 -0.17033 0.00000 + 164 4S -26.00473 3.55178 0.00000 0.97088 0.00000 + 165 5S 0.04274 -0.11659 0.00000 0.00826 0.00000 + 166 6PX 0.00000 0.00000 0.74082 0.00000 0.24172 + 167 6PY 0.05313 -0.69265 0.00000 -0.75270 0.00000 + 168 6PZ -0.25164 0.71778 0.00000 0.41847 0.00000 + 169 7PX 0.00000 0.00000 -2.20227 0.00000 -0.98556 + 170 7PY 0.11913 2.11775 0.00000 1.32930 0.00000 + 171 7PZ 1.24642 -1.95388 0.00000 -1.71813 0.00000 + 172 8PX 0.00000 0.00000 -1.37622 0.00000 0.42811 + 173 8PY 6.25805 3.59190 0.00000 2.45821 0.00000 + 174 8PZ 4.20244 -1.94430 0.00000 -1.41007 0.00000 + 175 9PX 0.00000 0.00000 -0.39347 0.00000 0.24921 + 176 9PY 3.84835 0.86474 0.00000 0.49591 0.00000 + 177 9PZ 2.59808 -1.95833 0.00000 -0.65797 0.00000 + 178 10D 0 -0.44039 -0.22324 0.00000 0.15095 0.00000 + 179 10D+1 0.00000 0.00000 0.06618 0.00000 0.27131 + 180 10D-1 0.23918 0.10736 0.00000 0.14357 0.00000 + 181 10D+2 -0.20342 -0.06050 0.00000 -0.10734 0.00000 + 182 10D-2 0.00000 0.00000 0.32370 0.00000 0.52790 + 183 11D 0 0.50080 1.99231 0.00000 1.25228 0.00000 + 184 11D+1 0.00000 0.00000 1.06992 0.00000 0.37206 + 185 11D-1 -0.32468 0.38830 0.00000 0.19724 0.00000 + 186 11D+2 -0.65675 0.77557 0.00000 1.19545 0.00000 + 187 11D-2 0.00000 0.00000 1.21748 0.00000 0.36075 + 188 12D 0 0.75741 1.02412 0.00000 0.24440 0.00000 + 189 12D+1 0.00000 0.00000 0.28658 0.00000 -0.03999 + 190 12D-1 0.33619 0.39857 0.00000 0.23699 0.00000 + 191 12D+2 -0.01062 0.52361 0.00000 0.55529 0.00000 + 192 12D-2 0.00000 0.00000 0.21492 0.00000 -0.13559 + 193 13F 0 -0.04055 -0.21468 0.00000 -0.27211 0.00000 + 194 13F+1 0.00000 0.00000 -0.10645 0.00000 -0.02620 + 195 13F-1 0.20090 -0.39763 0.00000 -0.44870 0.00000 + 196 13F+2 0.10779 0.02821 0.00000 -0.12724 0.00000 + 197 13F-2 0.00000 0.00000 -0.50288 0.00000 -0.41494 + 198 13F+3 0.00000 0.00000 0.49875 0.00000 0.37021 + 199 13F-3 0.20331 -0.13837 0.00000 -0.38682 0.00000 + 200 14F 0 -0.20928 -0.19459 0.00000 0.04327 0.00000 + 201 14F+1 0.00000 0.00000 -0.05771 0.00000 -0.09093 + 202 14F-1 -0.22974 -0.27111 0.00000 -0.09498 0.00000 + 203 14F+2 0.22187 -0.00778 0.00000 -0.04119 0.00000 + 204 14F-2 0.00000 0.00000 -0.16230 0.00000 0.02482 + 205 14F+3 0.00000 0.00000 0.06404 0.00000 -0.00872 + 206 14F-3 0.09970 0.05606 0.00000 -0.07417 0.00000 + 207 4 H 1S -0.63546 0.34283 0.00000 0.04994 0.00000 + 208 2S 5.59046 -2.08865 0.00000 0.65530 0.00000 + 209 3S 33.27649 -4.91554 0.00000 -0.17033 0.00000 + 210 4S 26.00473 3.55178 0.00000 0.97088 0.00000 + 211 5S -0.04274 -0.11659 0.00000 0.00826 0.00000 + 212 6PX 0.00000 0.00000 -0.74082 0.00000 0.24172 + 213 6PY 0.05313 0.69265 0.00000 0.75270 0.00000 + 214 6PZ 0.25164 0.71778 0.00000 0.41847 0.00000 + 215 7PX 0.00000 0.00000 2.20227 0.00000 -0.98556 + 216 7PY 0.11913 -2.11775 0.00000 -1.32930 0.00000 + 217 7PZ -1.24642 -1.95388 0.00000 -1.71813 0.00000 + 218 8PX 0.00000 0.00000 1.37622 0.00000 0.42811 + 219 8PY 6.25805 -3.59190 0.00000 -2.45821 0.00000 + 220 8PZ -4.20244 -1.94430 0.00000 -1.41007 0.00000 + 221 9PX 0.00000 0.00000 0.39347 0.00000 0.24921 + 222 9PY 3.84835 -0.86474 0.00000 -0.49591 0.00000 + 223 9PZ -2.59808 -1.95833 0.00000 -0.65797 0.00000 + 224 10D 0 0.44039 -0.22324 0.00000 0.15095 0.00000 + 225 10D+1 0.00000 0.00000 -0.06618 0.00000 0.27131 + 226 10D-1 0.23918 -0.10736 0.00000 -0.14357 0.00000 + 227 10D+2 0.20342 -0.06050 0.00000 -0.10734 0.00000 + 228 10D-2 0.00000 0.00000 0.32370 0.00000 -0.52790 + 229 11D 0 -0.50080 1.99231 0.00000 1.25228 0.00000 + 230 11D+1 0.00000 0.00000 -1.06992 0.00000 0.37206 + 231 11D-1 -0.32468 -0.38830 0.00000 -0.19724 0.00000 + 232 11D+2 0.65675 0.77557 0.00000 1.19545 0.00000 + 233 11D-2 0.00000 0.00000 1.21748 0.00000 -0.36075 + 234 12D 0 -0.75741 1.02412 0.00000 0.24440 0.00000 + 235 12D+1 0.00000 0.00000 -0.28658 0.00000 -0.03999 + 236 12D-1 0.33619 -0.39857 0.00000 -0.23699 0.00000 + 237 12D+2 0.01062 0.52361 0.00000 0.55529 0.00000 + 238 12D-2 0.00000 0.00000 0.21492 0.00000 0.13559 + 239 13F 0 0.04055 -0.21468 0.00000 -0.27211 0.00000 + 240 13F+1 0.00000 0.00000 0.10645 0.00000 -0.02620 + 241 13F-1 0.20090 0.39763 0.00000 0.44870 0.00000 + 242 13F+2 -0.10779 0.02821 0.00000 -0.12724 0.00000 + 243 13F-2 0.00000 0.00000 -0.50288 0.00000 0.41494 + 244 13F+3 0.00000 0.00000 -0.49875 0.00000 0.37021 + 245 13F-3 0.20331 0.13837 0.00000 0.38682 0.00000 + 246 14F 0 0.20928 -0.19459 0.00000 0.04327 0.00000 + 247 14F+1 0.00000 0.00000 0.05771 0.00000 -0.09093 + 248 14F-1 -0.22974 0.27111 0.00000 0.09498 0.00000 + 249 14F+2 -0.22187 -0.00778 0.00000 -0.04119 0.00000 + 250 14F-2 0.00000 0.00000 -0.16230 0.00000 -0.02482 + 251 14F+3 0.00000 0.00000 -0.06404 0.00000 -0.00872 + 252 14F-3 0.09970 -0.05606 0.00000 0.07417 0.00000 + 253 5 H 1S -0.63546 -0.34283 0.00000 0.04994 0.00000 + 254 2S 5.59046 2.08865 0.00000 0.65530 0.00000 + 255 3S 33.27649 4.91554 0.00000 -0.17033 0.00000 + 256 4S 26.00473 -3.55178 0.00000 0.97088 0.00000 + 257 5S -0.04274 0.11659 0.00000 0.00826 0.00000 + 258 6PX 0.00000 0.00000 -0.74082 0.00000 -0.24172 + 259 6PY -0.05313 0.69265 0.00000 -0.75270 0.00000 + 260 6PZ -0.25164 0.71778 0.00000 -0.41847 0.00000 + 261 7PX 0.00000 0.00000 2.20227 0.00000 0.98556 + 262 7PY -0.11913 -2.11775 0.00000 1.32930 0.00000 + 263 7PZ 1.24642 -1.95388 0.00000 1.71813 0.00000 + 264 8PX 0.00000 0.00000 1.37622 0.00000 -0.42811 + 265 8PY -6.25805 -3.59190 0.00000 2.45821 0.00000 + 266 8PZ 4.20244 -1.94430 0.00000 1.41007 0.00000 + 267 9PX 0.00000 0.00000 0.39347 0.00000 -0.24921 + 268 9PY -3.84835 -0.86474 0.00000 0.49591 0.00000 + 269 9PZ 2.59808 -1.95833 0.00000 0.65797 0.00000 + 270 10D 0 0.44039 0.22324 0.00000 0.15095 0.00000 + 271 10D+1 0.00000 0.00000 0.06618 0.00000 0.27131 + 272 10D-1 0.23918 0.10736 0.00000 -0.14357 0.00000 + 273 10D+2 0.20342 0.06050 0.00000 -0.10734 0.00000 + 274 10D-2 0.00000 0.00000 -0.32370 0.00000 -0.52790 + 275 11D 0 -0.50080 -1.99231 0.00000 1.25228 0.00000 + 276 11D+1 0.00000 0.00000 1.06992 0.00000 0.37206 + 277 11D-1 -0.32468 0.38830 0.00000 -0.19724 0.00000 + 278 11D+2 0.65675 -0.77557 0.00000 1.19545 0.00000 + 279 11D-2 0.00000 0.00000 -1.21748 0.00000 -0.36075 + 280 12D 0 -0.75741 -1.02412 0.00000 0.24440 0.00000 + 281 12D+1 0.00000 0.00000 0.28658 0.00000 -0.03999 + 282 12D-1 0.33619 0.39857 0.00000 -0.23699 0.00000 + 283 12D+2 0.01062 -0.52361 0.00000 0.55529 0.00000 + 284 12D-2 0.00000 0.00000 -0.21492 0.00000 0.13559 + 285 13F 0 -0.04055 -0.21468 0.00000 0.27211 0.00000 + 286 13F+1 0.00000 0.00000 0.10645 0.00000 0.02620 + 287 13F-1 -0.20090 0.39763 0.00000 -0.44870 0.00000 + 288 13F+2 0.10779 0.02821 0.00000 0.12724 0.00000 + 289 13F-2 0.00000 0.00000 -0.50288 0.00000 -0.41494 + 290 13F+3 0.00000 0.00000 -0.49875 0.00000 -0.37021 + 291 13F-3 -0.20331 0.13837 0.00000 -0.38682 0.00000 + 292 14F 0 -0.20928 -0.19459 0.00000 -0.04327 0.00000 + 293 14F+1 0.00000 0.00000 0.05771 0.00000 0.09093 + 294 14F-1 0.22974 0.27111 0.00000 -0.09498 0.00000 + 295 14F+2 0.22187 -0.00778 0.00000 0.04119 0.00000 + 296 14F-2 0.00000 0.00000 -0.16230 0.00000 0.02482 + 297 14F+3 0.00000 0.00000 -0.06404 0.00000 0.00872 + 298 14F-3 -0.09970 -0.05606 0.00000 -0.07417 0.00000 + 299 6 H 1S 0.63546 -0.34283 0.00000 0.04994 0.00000 + 300 2S -5.59046 2.08865 0.00000 0.65530 0.00000 + 301 3S -33.27649 4.91554 0.00000 -0.17033 0.00000 + 302 4S -26.00473 -3.55178 0.00000 0.97088 0.00000 + 303 5S 0.04274 0.11659 0.00000 0.00826 0.00000 + 304 6PX 0.00000 0.00000 0.74082 0.00000 -0.24172 + 305 6PY -0.05313 -0.69265 0.00000 0.75270 0.00000 + 306 6PZ 0.25164 0.71778 0.00000 -0.41847 0.00000 + 307 7PX 0.00000 0.00000 -2.20227 0.00000 0.98556 + 308 7PY -0.11913 2.11775 0.00000 -1.32930 0.00000 + 309 7PZ -1.24642 -1.95388 0.00000 1.71813 0.00000 + 310 8PX 0.00000 0.00000 -1.37622 0.00000 -0.42811 + 311 8PY -6.25805 3.59190 0.00000 -2.45821 0.00000 + 312 8PZ -4.20244 -1.94430 0.00000 1.41007 0.00000 + 313 9PX 0.00000 0.00000 -0.39347 0.00000 -0.24921 + 314 9PY -3.84835 0.86474 0.00000 -0.49591 0.00000 + 315 9PZ -2.59808 -1.95833 0.00000 0.65797 0.00000 + 316 10D 0 -0.44039 0.22324 0.00000 0.15095 0.00000 + 317 10D+1 0.00000 0.00000 -0.06618 0.00000 0.27131 + 318 10D-1 0.23918 -0.10736 0.00000 0.14357 0.00000 + 319 10D+2 -0.20342 0.06050 0.00000 -0.10734 0.00000 + 320 10D-2 0.00000 0.00000 -0.32370 0.00000 0.52790 + 321 11D 0 0.50080 -1.99231 0.00000 1.25228 0.00000 + 322 11D+1 0.00000 0.00000 -1.06992 0.00000 0.37206 + 323 11D-1 -0.32468 -0.38830 0.00000 0.19724 0.00000 + 324 11D+2 -0.65675 -0.77557 0.00000 1.19545 0.00000 + 325 11D-2 0.00000 0.00000 -1.21748 0.00000 0.36075 + 326 12D 0 0.75741 -1.02412 0.00000 0.24440 0.00000 + 327 12D+1 0.00000 0.00000 -0.28658 0.00000 -0.03999 + 328 12D-1 0.33619 -0.39857 0.00000 0.23699 0.00000 + 329 12D+2 -0.01062 -0.52361 0.00000 0.55529 0.00000 + 330 12D-2 0.00000 0.00000 -0.21492 0.00000 -0.13559 + 331 13F 0 0.04055 -0.21468 0.00000 0.27211 0.00000 + 332 13F+1 0.00000 0.00000 -0.10645 0.00000 0.02620 + 333 13F-1 -0.20090 -0.39763 0.00000 0.44870 0.00000 + 334 13F+2 -0.10779 0.02821 0.00000 0.12724 0.00000 + 335 13F-2 0.00000 0.00000 -0.50288 0.00000 0.41494 + 336 13F+3 0.00000 0.00000 0.49875 0.00000 -0.37021 + 337 13F-3 -0.20331 -0.13837 0.00000 0.38682 0.00000 + 338 14F 0 0.20928 -0.19459 0.00000 -0.04327 0.00000 + 339 14F+1 0.00000 0.00000 -0.05771 0.00000 0.09093 + 340 14F-1 0.22974 -0.27111 0.00000 0.09498 0.00000 + 341 14F+2 -0.22187 -0.00778 0.00000 0.04119 0.00000 + 342 14F-2 0.00000 0.00000 -0.16230 0.00000 -0.02482 + 343 14F+3 0.00000 0.00000 0.06404 0.00000 0.00872 + 344 14F-3 -0.09970 0.05606 0.00000 0.07417 0.00000 + 331 332 333 334 335 + (B3G)--V (B2U)--V (AG)--V (B1U)--V (B3G)--V + Eigenvalues -- 10.69713 10.86130 11.02336 11.13783 11.41149 + 1 1 C 1S 0.00000 0.00000 -0.00073 0.07120 0.00000 + 2 2S 0.00000 0.00000 -0.08293 -0.28495 0.00000 + 3 3S 0.00000 0.00000 0.36193 -6.18658 0.00000 + 4 4S 0.00000 0.00000 -2.28376 12.02532 0.00000 + 5 5S 0.00000 0.00000 1.27699 7.38429 0.00000 + 6 6S 0.00000 0.00000 0.46840 3.72966 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.04931 -0.33486 0.00000 0.00000 0.39827 + 9 7PZ 0.00000 0.00000 0.12975 0.87145 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.25172 4.00516 0.00000 0.00000 -5.42405 + 12 8PZ 0.00000 0.00000 -4.22774 -4.73342 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 10.22878 -3.31638 0.00000 0.00000 31.24225 + 15 9PZ 0.00000 0.00000 8.61673 -0.47837 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 8.52068 -0.14903 0.00000 0.00000 31.71844 + 18 10PZ 0.00000 0.00000 3.20873 -2.37792 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.11346 -0.17711 0.00000 0.00000 -0.68035 + 21 11PZ 0.00000 0.00000 0.38861 -0.64644 0.00000 + 22 12D 0 0.00000 0.00000 0.33625 -0.20733 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 1.10826 1.08014 0.00000 0.00000 -0.59716 + 25 12D+2 0.00000 0.00000 0.24301 0.71059 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 1.17767 3.11075 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 -4.43084 -3.42458 0.00000 0.00000 -2.09663 + 30 13D+2 0.00000 0.00000 1.32279 -0.32775 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.13102 -1.73931 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.57328 -0.53848 0.00000 0.00000 14.43549 + 35 14D+2 0.00000 0.00000 0.06703 -3.54608 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.12598 -0.33443 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 -0.29801 -0.83808 0.00000 0.00000 3.49362 + 40 15D+2 0.00000 0.00000 -0.04242 -0.82567 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.09053 -0.32210 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.50279 -0.29485 0.00000 0.00000 0.27008 + 45 16F+2 0.00000 0.00000 -0.12530 0.40469 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.19339 -0.24987 0.00000 0.00000 0.39844 + 49 17F 0 0.00000 0.00000 0.85482 -3.29830 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 6.02695 -1.77649 0.00000 0.00000 7.92271 + 52 17F+2 0.00000 0.00000 -1.80144 -4.01011 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 1.25706 1.04767 0.00000 0.00000 -0.77851 + 56 18F 0 0.00000 0.00000 0.35939 -0.60665 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 1.39612 0.71652 0.00000 0.00000 0.70118 + 59 18F+2 0.00000 0.00000 -0.37551 0.33012 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 -0.15950 0.17056 0.00000 0.00000 -2.34128 + 63 19G 0 0.00000 0.00000 -0.65088 0.07707 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.53266 -0.17017 0.00000 0.00000 -0.09574 + 66 19G+2 0.00000 0.00000 -0.54378 -0.30475 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.36899 0.19415 0.00000 0.00000 -0.36148 + 70 19G+4 0.00000 0.00000 -0.08655 0.10375 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -1.74765 0.15274 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -1.07428 2.11989 0.00000 0.00000 -2.78120 + 75 20G+2 0.00000 0.00000 -1.72636 0.93692 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 -1.28681 0.78698 0.00000 0.00000 -2.39697 + 79 20G+4 0.00000 0.00000 -0.30944 0.55876 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00073 -0.07120 0.00000 + 82 2S 0.00000 0.00000 -0.08293 0.28495 0.00000 + 83 3S 0.00000 0.00000 0.36193 6.18658 0.00000 + 84 4S 0.00000 0.00000 -2.28376 -12.02532 0.00000 + 85 5S 0.00000 0.00000 1.27699 -7.38429 0.00000 + 86 6S 0.00000 0.00000 0.46840 -3.72966 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY -0.04931 -0.33486 0.00000 0.00000 -0.39827 + 89 7PZ 0.00000 0.00000 -0.12975 0.87145 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY -0.25172 4.00516 0.00000 0.00000 5.42405 + 92 8PZ 0.00000 0.00000 4.22774 -4.73342 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY -10.22878 -3.31638 0.00000 0.00000 -31.24225 + 95 9PZ 0.00000 0.00000 -8.61673 -0.47837 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY -8.52068 -0.14903 0.00000 0.00000 -31.71844 + 98 10PZ 0.00000 0.00000 -3.20873 -2.37792 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY -0.11346 -0.17711 0.00000 0.00000 0.68035 + 101 11PZ 0.00000 0.00000 -0.38861 -0.64644 0.00000 + 102 12D 0 0.00000 0.00000 0.33625 0.20733 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 1.10826 -1.08014 0.00000 0.00000 -0.59716 + 105 12D+2 0.00000 0.00000 0.24301 -0.71059 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 1.17767 -3.11075 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 -4.43084 3.42458 0.00000 0.00000 -2.09663 + 110 13D+2 0.00000 0.00000 1.32279 0.32775 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.13102 1.73931 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.57328 0.53848 0.00000 0.00000 14.43549 + 115 14D+2 0.00000 0.00000 0.06703 3.54608 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.12598 0.33443 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -0.29801 0.83808 0.00000 0.00000 3.49362 + 120 15D+2 0.00000 0.00000 -0.04242 0.82567 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.09053 -0.32210 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 -0.50279 -0.29485 0.00000 0.00000 -0.27008 + 125 16F+2 0.00000 0.00000 0.12530 0.40469 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 -0.19339 -0.24987 0.00000 0.00000 -0.39844 + 129 17F 0 0.00000 0.00000 -0.85482 -3.29830 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 -6.02695 -1.77649 0.00000 0.00000 -7.92271 + 132 17F+2 0.00000 0.00000 1.80144 -4.01011 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 -1.25706 1.04767 0.00000 0.00000 0.77851 + 136 18F 0 0.00000 0.00000 -0.35939 -0.60665 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -1.39612 0.71652 0.00000 0.00000 -0.70118 + 139 18F+2 0.00000 0.00000 0.37551 0.33012 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.15950 0.17056 0.00000 0.00000 2.34128 + 143 19G 0 0.00000 0.00000 -0.65088 -0.07707 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 -0.53266 0.17017 0.00000 0.00000 -0.09574 + 146 19G+2 0.00000 0.00000 -0.54378 0.30475 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.36899 -0.19415 0.00000 0.00000 -0.36148 + 150 19G+4 0.00000 0.00000 -0.08655 -0.10375 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -1.74765 -0.15274 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 -1.07428 -2.11989 0.00000 0.00000 -2.78120 + 155 20G+2 0.00000 0.00000 -1.72636 -0.93692 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 -1.28681 -0.78698 0.00000 0.00000 -2.39697 + 159 20G+4 0.00000 0.00000 -0.30944 -0.55876 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.06192 -0.33666 -0.11808 0.07334 0.35994 + 162 2S -0.76438 4.18694 -2.52473 -3.85824 -6.43232 + 163 3S -5.20140 -2.32540 1.74491 -2.15743 -23.17050 + 164 4S -6.19131 -0.85679 -0.65705 -0.25230 -29.37207 + 165 5S -0.12727 0.10970 -0.06082 0.21080 0.18765 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.57612 -0.41542 0.35991 0.67995 0.33567 + 168 6PZ 0.42628 -0.44478 0.98626 0.30270 0.88353 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.85629 -0.37516 0.56576 -0.27508 0.85138 + 171 7PZ -1.62427 0.20757 -2.53560 0.23180 -1.50223 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 2.45035 2.25893 -0.55857 -1.43477 3.89058 + 174 8PZ -1.14981 0.61487 -3.11717 0.83852 0.08296 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 1.26222 0.55010 0.04341 -0.66458 3.97330 + 177 9PZ 0.59547 0.62683 -0.60136 0.04704 2.17059 + 178 10D 0 -0.13881 -0.06400 0.16388 -0.00971 -0.11496 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.07069 -0.10795 -0.12414 -0.02646 0.01826 + 181 10D+2 -0.25219 -0.33240 0.27991 0.11231 0.18687 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 1.36040 -0.67815 1.18499 0.10518 1.52165 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.28143 -0.66592 1.39222 0.88869 1.76690 + 186 11D+2 0.73357 0.72986 -0.49816 -1.03871 -0.65286 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.31987 -0.20983 0.32517 0.21164 0.73797 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.13012 -0.22536 0.60304 0.21827 0.95120 + 191 12D+2 0.25046 0.42153 -0.14922 -0.48972 -0.43530 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.30031 -0.07986 -0.06001 0.12151 0.07851 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.20211 0.45241 -0.39105 -0.13859 -0.48899 + 196 13F+2 -0.21516 -0.35604 0.20168 0.38707 0.46085 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 -0.13177 -0.12243 0.16113 0.33191 0.11856 + 200 14F 0 -0.05991 0.20646 0.05062 -0.09643 -0.04514 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.10918 0.13342 -0.08289 -0.31524 -0.35699 + 203 14F+2 0.01138 -0.03066 0.12539 0.13252 0.38960 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.07635 -0.06864 0.12718 0.14904 0.23463 + 207 4 H 1S -0.06192 0.33666 -0.11808 0.07334 -0.35994 + 208 2S 0.76438 -4.18694 -2.52473 -3.85824 6.43232 + 209 3S 5.20140 2.32540 1.74491 -2.15743 23.17050 + 210 4S 6.19131 0.85679 -0.65705 -0.25230 29.37207 + 211 5S 0.12727 -0.10970 -0.06082 0.21080 -0.18765 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.57612 -0.41542 -0.35991 -0.67995 0.33567 + 214 6PZ -0.42628 0.44478 0.98626 0.30270 -0.88353 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.85629 -0.37516 -0.56576 0.27508 0.85138 + 217 7PZ 1.62427 -0.20757 -2.53560 0.23180 1.50223 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 2.45035 2.25893 0.55857 1.43477 3.89058 + 220 8PZ 1.14981 -0.61487 -3.11717 0.83852 -0.08296 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 1.26222 0.55010 -0.04341 0.66458 3.97330 + 223 9PZ -0.59547 -0.62683 -0.60136 0.04704 -2.17059 + 224 10D 0 0.13881 0.06400 0.16388 -0.00971 0.11496 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.07069 -0.10795 0.12414 0.02646 0.01826 + 227 10D+2 0.25219 0.33240 0.27991 0.11231 -0.18687 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -1.36040 0.67815 1.18499 0.10518 -1.52165 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.28143 -0.66592 -1.39222 -0.88869 1.76690 + 232 11D+2 -0.73357 -0.72986 -0.49816 -1.03871 0.65286 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.31987 0.20983 0.32517 0.21164 -0.73797 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.13012 -0.22536 -0.60304 -0.21827 0.95120 + 237 12D+2 -0.25046 -0.42153 -0.14922 -0.48972 0.43530 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.30031 0.07986 -0.06001 0.12151 -0.07851 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.20211 0.45241 0.39105 0.13859 -0.48899 + 242 13F+2 0.21516 0.35604 0.20168 0.38707 -0.46085 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.13177 -0.12243 -0.16113 -0.33191 0.11856 + 246 14F 0 0.05991 -0.20646 0.05062 -0.09643 0.04514 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.10918 0.13342 0.08289 0.31524 -0.35699 + 249 14F+2 -0.01138 0.03066 0.12539 0.13252 -0.38960 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.07635 -0.06864 -0.12718 -0.14904 0.23463 + 253 5 H 1S -0.06192 -0.33666 -0.11808 -0.07334 -0.35994 + 254 2S 0.76438 4.18694 -2.52473 3.85824 6.43232 + 255 3S 5.20140 -2.32540 1.74491 2.15743 23.17050 + 256 4S 6.19131 -0.85679 -0.65705 0.25230 29.37207 + 257 5S 0.12727 0.10970 -0.06082 -0.21080 -0.18765 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.57612 -0.41542 0.35991 -0.67995 -0.33567 + 260 6PZ 0.42628 0.44478 -0.98626 0.30270 0.88353 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.85629 -0.37516 0.56576 0.27508 -0.85138 + 263 7PZ -1.62427 -0.20757 2.53560 0.23180 -1.50223 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -2.45035 2.25893 -0.55857 1.43477 -3.89058 + 266 8PZ -1.14981 -0.61487 3.11717 0.83852 0.08296 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -1.26222 0.55010 0.04341 0.66458 -3.97330 + 269 9PZ 0.59547 -0.62683 0.60136 0.04704 2.17059 + 270 10D 0 0.13881 -0.06400 0.16388 0.00971 0.11496 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.07069 0.10795 0.12414 -0.02646 0.01826 + 273 10D+2 0.25219 -0.33240 0.27991 -0.11231 -0.18687 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 -1.36040 -0.67815 1.18499 -0.10518 -1.52165 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.28143 0.66592 -1.39222 0.88869 1.76690 + 278 11D+2 -0.73357 0.72986 -0.49816 1.03871 0.65286 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.31987 -0.20983 0.32517 -0.21164 -0.73797 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.13012 0.22536 -0.60304 0.21827 0.95120 + 283 12D+2 -0.25046 0.42153 -0.14922 0.48972 0.43530 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.30031 0.07986 0.06001 0.12151 0.07851 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.20211 0.45241 -0.39105 0.13859 0.48899 + 288 13F+2 -0.21516 0.35604 -0.20168 0.38707 0.46085 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.13177 -0.12243 0.16113 -0.33191 -0.11856 + 292 14F 0 -0.05991 -0.20646 -0.05062 -0.09643 -0.04514 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.10918 0.13342 -0.08289 0.31524 0.35699 + 295 14F+2 0.01138 0.03066 -0.12539 0.13252 0.38960 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.07635 -0.06864 0.12718 -0.14904 -0.23463 + 299 6 H 1S 0.06192 0.33666 -0.11808 -0.07334 0.35994 + 300 2S -0.76438 -4.18694 -2.52473 3.85824 -6.43232 + 301 3S -5.20140 2.32540 1.74491 2.15743 -23.17050 + 302 4S -6.19131 0.85679 -0.65705 0.25230 -29.37207 + 303 5S -0.12727 -0.10970 -0.06082 -0.21080 0.18765 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.57612 -0.41542 -0.35991 0.67995 -0.33567 + 306 6PZ -0.42628 -0.44478 -0.98626 0.30270 -0.88353 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.85629 -0.37516 -0.56576 -0.27508 -0.85138 + 309 7PZ 1.62427 0.20757 2.53560 0.23180 1.50223 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -2.45035 2.25893 0.55857 -1.43477 -3.89058 + 312 8PZ 1.14981 0.61487 3.11717 0.83852 -0.08296 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -1.26222 0.55010 -0.04341 -0.66458 -3.97330 + 315 9PZ -0.59547 0.62683 0.60136 0.04704 -2.17059 + 316 10D 0 -0.13881 0.06400 0.16388 0.00971 -0.11496 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.07069 0.10795 -0.12414 0.02646 0.01826 + 319 10D+2 -0.25219 0.33240 0.27991 -0.11231 0.18687 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 1.36040 0.67815 1.18499 -0.10518 1.52165 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.28143 0.66592 1.39222 -0.88869 1.76690 + 324 11D+2 0.73357 -0.72986 -0.49816 1.03871 -0.65286 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.31987 0.20983 0.32517 -0.21164 0.73797 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.13012 0.22536 0.60304 -0.21827 0.95120 + 329 12D+2 0.25046 -0.42153 -0.14922 0.48972 -0.43530 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.30031 -0.07986 0.06001 0.12151 -0.07851 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.20211 0.45241 0.39105 -0.13859 0.48899 + 334 13F+2 0.21516 -0.35604 -0.20168 0.38707 -0.46085 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.13177 -0.12243 -0.16113 0.33191 -0.11856 + 338 14F 0 0.05991 0.20646 -0.05062 -0.09643 0.04514 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.10918 0.13342 0.08289 -0.31524 0.35699 + 341 14F+2 -0.01138 -0.03066 -0.12539 0.13252 -0.38960 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.07635 -0.06864 -0.12718 0.14904 -0.23463 + 336 337 338 339 340 + (B2U)--V (B3G)--V (B1U)--V (AG)--V (B1U)--V + Eigenvalues -- 11.43513 11.72528 12.18584 12.84490 12.99416 + 1 1 C 1S 0.00000 0.00000 -0.06234 -0.11739 -0.10683 + 2 2S 0.00000 0.00000 -0.00395 -0.16590 -0.20873 + 3 3S 0.00000 0.00000 -0.58144 -5.56262 -6.52536 + 4 4S 0.00000 0.00000 8.19610 13.52529 19.08662 + 5 5S 0.00000 0.00000 4.38208 20.64830 23.79190 + 6 6S 0.00000 0.00000 3.37658 1.59353 8.98066 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.09770 -0.30252 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.27357 -0.68826 -0.60850 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY -2.97586 -1.68448 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -1.27928 3.24864 0.83562 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 5.67129 17.31654 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 -3.54016 4.32225 12.75754 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.37571 11.77401 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 3.00639 3.22556 2.98758 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.14075 -0.48703 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -0.42195 0.12554 -0.89715 + 22 12D 0 0.00000 0.00000 0.53015 -0.26638 -0.18767 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 -0.35618 0.40202 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.18508 0.20575 0.32269 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -2.35285 -0.42417 0.30330 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 1.10976 -4.78721 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 -1.69424 -3.38231 -3.13745 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -1.16546 -0.18779 -1.59963 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.46924 3.89494 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -1.52899 -4.31949 -5.71571 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -1.09356 -1.47232 -0.64423 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.86668 1.99328 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -1.44557 -1.31368 -2.36193 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 -0.25145 -0.37179 -0.15449 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 -0.87415 0.01993 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 -0.01829 -0.78163 -0.60713 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 -0.22170 -0.17165 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -2.08234 -2.27952 -2.04368 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 -0.46246 1.86190 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -2.20369 -1.56542 -3.83097 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 -1.52287 -1.33852 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 -1.18358 -1.12650 -0.07277 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 -1.56957 0.07009 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 -0.93460 -0.88861 -0.19864 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 -0.39967 -1.00024 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.91507 -0.05278 -0.82594 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.99050 -2.03256 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 1.41502 -0.27801 -0.91060 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 -0.35626 -0.38897 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.49475 0.28417 0.19928 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.74906 0.32049 -0.49659 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -1.79880 -1.41073 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 1.27956 0.27555 -0.00593 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 -0.65788 -0.59072 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.52859 0.06620 0.12757 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.06234 -0.11739 0.10683 + 82 2S 0.00000 0.00000 0.00395 -0.16590 0.20873 + 83 3S 0.00000 0.00000 0.58144 -5.56262 6.52536 + 84 4S 0.00000 0.00000 -8.19610 13.52529 -19.08662 + 85 5S 0.00000 0.00000 -4.38208 20.64830 -23.79190 + 86 6S 0.00000 0.00000 -3.37658 1.59353 -8.98066 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.09770 0.30252 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.27357 0.68826 -0.60850 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY -2.97586 1.68448 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -1.27928 -3.24864 0.83562 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 5.67129 -17.31654 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 -3.54016 -4.32225 12.75754 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.37571 -11.77401 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 3.00639 -3.22556 2.98758 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.14075 0.48703 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -0.42195 -0.12554 -0.89715 + 102 12D 0 0.00000 0.00000 -0.53015 -0.26638 0.18767 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.35618 0.40202 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 -0.18508 0.20575 -0.32269 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 2.35285 -0.42417 -0.30330 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 -1.10976 -4.78721 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 1.69424 -3.38231 3.13745 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 1.16546 -0.18779 1.59963 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 -0.46924 3.89494 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 1.52899 -4.31949 5.71571 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 1.09356 -1.47232 0.64423 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -0.86668 1.99328 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 1.44557 -1.31368 2.36193 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.25145 0.37179 -0.15449 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 -0.87415 -0.01993 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 -0.01829 0.78163 -0.60713 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 -0.22170 0.17165 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -2.08234 2.27952 -2.04368 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 -0.46246 -1.86190 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 -2.20369 1.56542 -3.83097 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 -1.52287 1.33852 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 -1.18358 1.12650 -0.07277 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -1.56957 -0.07009 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 -0.93460 0.88861 -0.19864 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 -0.39967 1.00024 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.91507 -0.05278 0.82594 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.99050 -2.03256 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 -1.41502 -0.27801 0.91060 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.35626 -0.38897 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 -0.49475 0.28417 -0.19928 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.74906 0.32049 0.49659 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 1.79880 -1.41073 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 -1.27956 0.27555 0.00593 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.65788 -0.59072 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.52859 0.06620 -0.12757 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.07699 -0.15783 0.49354 0.88891 0.92173 + 162 2S -3.18833 -2.12837 -1.96101 -4.06354 -6.26096 + 163 3S 0.90145 -9.20700 -3.84399 -11.75575 -14.15805 + 164 4S 0.29766 -12.30554 -3.93640 -6.02768 -7.14431 + 165 5S -0.08928 0.18959 0.05803 -0.14833 0.02844 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.72932 0.69643 -0.02764 -0.13594 -0.00247 + 168 6PZ 0.04271 0.12117 -0.55304 -0.20930 0.09181 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY -0.95439 -1.35613 -0.19868 2.39528 3.21843 + 171 7PZ 1.41336 0.97197 2.77008 2.01220 1.19154 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY -2.10099 0.89440 -0.86047 1.80653 2.83175 + 174 8PZ 0.78440 1.52608 1.92268 2.32272 1.98125 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.35341 1.44818 -0.35645 -0.18804 -0.08476 + 177 9PZ -0.58735 0.95485 0.88880 1.38406 0.40950 + 178 10D 0 -0.35388 -0.31225 -0.50862 0.01742 0.24040 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.37012 -0.50074 -0.24170 -0.44848 -0.40986 + 181 10D+2 -0.04503 -0.13425 -0.17541 0.43820 0.54600 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.32841 -0.55743 -1.16869 -0.06815 0.50848 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.11291 0.31038 -0.72946 -0.69229 -0.21100 + 186 11D+2 -1.14552 -1.21510 -0.59752 0.05842 0.05454 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.19537 -0.09222 -0.23504 -0.12263 0.06097 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.32647 0.46322 -0.21007 0.01849 0.52591 + 191 12D+2 -0.25308 -0.30925 -0.44801 -0.58613 -0.42625 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.01155 -0.09070 0.22143 -0.14072 -0.19806 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.32201 0.40343 0.57451 0.06456 -0.15542 + 196 13F+2 0.13609 0.01248 -0.00544 -0.18112 -0.12318 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.36982 0.36571 0.20215 -0.08044 -0.01389 + 200 14F 0 -0.10895 0.18857 -0.01228 -0.04604 0.05266 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.18687 -0.09304 0.06167 -0.01047 -0.13402 + 203 14F+2 0.16978 0.32356 -0.02281 0.17494 0.26121 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00393 0.19464 0.07898 0.23297 0.27993 + 207 4 H 1S -0.07699 0.15783 0.49354 0.88891 0.92173 + 208 2S 3.18833 2.12837 -1.96101 -4.06354 -6.26096 + 209 3S -0.90145 9.20700 -3.84399 -11.75575 -14.15805 + 210 4S -0.29766 12.30554 -3.93640 -6.02768 -7.14431 + 211 5S 0.08928 -0.18959 0.05803 -0.14833 0.02844 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.72932 0.69643 0.02764 0.13594 0.00247 + 214 6PZ -0.04271 -0.12117 -0.55304 -0.20930 0.09181 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.95439 -1.35613 0.19868 -2.39528 -3.21843 + 217 7PZ -1.41336 -0.97197 2.77008 2.01220 1.19154 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY -2.10099 0.89440 0.86047 -1.80653 -2.83175 + 220 8PZ -0.78440 -1.52608 1.92268 2.32272 1.98125 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.35341 1.44818 0.35645 0.18804 0.08476 + 223 9PZ 0.58735 -0.95485 0.88880 1.38406 0.40950 + 224 10D 0 0.35388 0.31225 -0.50862 0.01742 0.24040 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.37012 -0.50074 0.24170 0.44848 0.40986 + 227 10D+2 0.04503 0.13425 -0.17541 0.43820 0.54600 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.32841 0.55743 -1.16869 -0.06815 0.50848 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.11291 0.31038 0.72946 0.69229 0.21100 + 232 11D+2 1.14552 1.21510 -0.59752 0.05842 0.05454 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.19537 0.09222 -0.23504 -0.12263 0.06097 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.32647 0.46322 0.21007 -0.01849 -0.52591 + 237 12D+2 0.25308 0.30925 -0.44801 -0.58613 -0.42625 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.01155 0.09070 0.22143 -0.14072 -0.19806 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.32201 0.40343 -0.57451 -0.06456 0.15542 + 242 13F+2 -0.13609 -0.01248 -0.00544 -0.18112 -0.12318 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.36982 0.36571 -0.20215 0.08044 0.01389 + 246 14F 0 0.10895 -0.18857 -0.01228 -0.04604 0.05266 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.18687 -0.09304 -0.06167 0.01047 0.13402 + 249 14F+2 -0.16978 -0.32356 -0.02281 0.17494 0.26121 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00393 0.19464 -0.07898 -0.23297 -0.27993 + 253 5 H 1S 0.07699 0.15783 -0.49354 0.88891 -0.92173 + 254 2S -3.18833 2.12837 1.96101 -4.06354 6.26096 + 255 3S 0.90145 9.20700 3.84399 -11.75575 14.15805 + 256 4S 0.29766 12.30554 3.93640 -6.02768 7.14431 + 257 5S -0.08928 -0.18959 -0.05803 -0.14833 -0.02844 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.72932 -0.69643 0.02764 -0.13594 0.00247 + 260 6PZ -0.04271 0.12117 -0.55304 0.20930 0.09181 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.95439 1.35613 0.19868 2.39528 -3.21843 + 263 7PZ -1.41336 0.97197 2.77008 -2.01220 1.19154 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -2.10099 -0.89440 0.86047 1.80653 -2.83175 + 266 8PZ -0.78440 1.52608 1.92268 -2.32272 1.98125 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.35341 -1.44818 0.35645 -0.18804 0.08476 + 269 9PZ 0.58735 0.95485 0.88880 -1.38406 0.40950 + 270 10D 0 -0.35388 0.31225 0.50862 0.01742 -0.24040 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.37012 -0.50074 -0.24170 0.44848 -0.40986 + 273 10D+2 -0.04503 0.13425 0.17541 0.43820 -0.54600 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 -0.32841 0.55743 1.16869 -0.06815 -0.50848 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.11291 0.31038 -0.72946 0.69229 -0.21100 + 278 11D+2 -1.14552 1.21510 0.59752 0.05842 -0.05454 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.19537 0.09222 0.23504 -0.12263 -0.06097 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.32647 0.46322 -0.21007 -0.01849 0.52591 + 283 12D+2 -0.25308 0.30925 0.44801 -0.58613 0.42625 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.01155 -0.09070 0.22143 0.14072 -0.19806 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.32201 -0.40343 -0.57451 0.06456 0.15542 + 288 13F+2 -0.13609 0.01248 -0.00544 0.18112 -0.12318 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.36982 -0.36571 -0.20215 -0.08044 0.01389 + 292 14F 0 0.10895 0.18857 -0.01228 0.04604 0.05266 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.18687 0.09304 -0.06167 -0.01047 0.13402 + 295 14F+2 -0.16978 0.32356 -0.02281 -0.17494 0.26121 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00393 -0.19464 -0.07898 0.23297 -0.27993 + 299 6 H 1S -0.07699 -0.15783 -0.49354 0.88891 -0.92173 + 300 2S 3.18833 -2.12837 1.96101 -4.06354 6.26096 + 301 3S -0.90145 -9.20700 3.84399 -11.75575 14.15805 + 302 4S -0.29766 -12.30554 3.93640 -6.02768 7.14431 + 303 5S 0.08928 0.18959 -0.05803 -0.14833 -0.02844 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.72932 -0.69643 -0.02764 0.13594 -0.00247 + 306 6PZ 0.04271 -0.12117 -0.55304 0.20930 0.09181 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.95439 1.35613 -0.19868 -2.39528 3.21843 + 309 7PZ 1.41336 -0.97197 2.77008 -2.01220 1.19154 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -2.10099 -0.89440 -0.86047 -1.80653 2.83175 + 312 8PZ 0.78440 -1.52608 1.92268 -2.32272 1.98125 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.35341 -1.44818 -0.35645 0.18804 -0.08476 + 315 9PZ -0.58735 -0.95485 0.88880 -1.38406 0.40950 + 316 10D 0 0.35388 -0.31225 0.50862 0.01742 -0.24040 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.37012 -0.50074 0.24170 -0.44848 0.40986 + 319 10D+2 0.04503 -0.13425 0.17541 0.43820 -0.54600 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.32841 -0.55743 1.16869 -0.06815 -0.50848 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 -0.11291 0.31038 0.72946 -0.69229 0.21100 + 324 11D+2 1.14552 -1.21510 0.59752 0.05842 -0.05454 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.19537 -0.09222 0.23504 -0.12263 -0.06097 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.32647 0.46322 0.21007 0.01849 -0.52591 + 329 12D+2 0.25308 -0.30925 0.44801 -0.58613 0.42625 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.01155 0.09070 0.22143 0.14072 -0.19806 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.32201 -0.40343 0.57451 -0.06456 -0.15542 + 334 13F+2 0.13609 -0.01248 -0.00544 0.18112 -0.12318 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.36982 -0.36571 0.20215 0.08044 -0.01389 + 338 14F 0 -0.10895 -0.18857 -0.01228 0.04604 0.05266 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.18687 0.09304 0.06167 0.01047 -0.13402 + 341 14F+2 0.16978 -0.32356 -0.02281 -0.17494 0.26121 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00393 -0.19464 0.07898 -0.23297 0.27993 + 341 342 343 344 + (B2U)--V (B3G)--V (B1U)--V (AG)--V + Eigenvalues -- 13.19090 13.60348 26.69184 26.94948 + 1 1 C 1S 0.00000 0.00000 -1.66769 -1.68434 + 2 2S 0.00000 0.00000 -2.76280 -2.82703 + 3 3S 0.00000 0.00000 -4.71814 -5.49277 + 4 4S 0.00000 0.00000 -5.06243 -4.12625 + 5 5S 0.00000 0.00000 3.72445 8.41167 + 6 6S 0.00000 0.00000 5.54314 1.10041 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY -0.81597 0.96237 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.10266 0.03464 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 2.72967 -4.04749 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 -1.40729 0.35792 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 9.44766 -9.28220 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 5.73203 -1.42782 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 6.05932 -1.00975 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 1.58521 -0.03980 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.02145 -1.07142 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 -0.59942 -0.07108 + 22 12D 0 0.00000 0.00000 0.02927 -0.23121 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00250 0.25162 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.24966 0.26275 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.09358 0.09063 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 4.83244 -6.39757 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.64027 0.12157 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -3.08910 1.72930 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 1.72914 -13.49193 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 -4.04957 -1.57864 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.95515 0.10476 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 1.96106 2.89657 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 -1.85669 -0.47678 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.29960 0.23318 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.16062 -0.31882 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.36194 0.28738 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 -0.59659 0.63469 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 -0.39981 -1.26167 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.99420 1.44677 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 -1.29190 -0.38355 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 -0.82210 0.95800 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.04698 -1.05676 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.39682 1.18333 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.83740 -0.70574 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 -0.33191 0.82988 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 -0.15928 0.21257 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.17517 0.01508 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.03427 0.05021 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 -0.42559 0.60137 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 -0.06929 0.00091 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.41138 0.18018 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -1.23044 -1.02851 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 -0.12298 -0.01182 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 -0.21088 -0.39388 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.30078 0.05313 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 1.66769 -1.68434 + 82 2S 0.00000 0.00000 2.76280 -2.82703 + 83 3S 0.00000 0.00000 4.71814 -5.49277 + 84 4S 0.00000 0.00000 5.06243 -4.12625 + 85 5S 0.00000 0.00000 -3.72445 8.41167 + 86 6S 0.00000 0.00000 -5.54314 1.10041 + 87 7PX 0.00000 0.00000 0.00000 0.00000 + 88 7PY -0.81597 -0.96237 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.10266 -0.03464 + 90 8PX 0.00000 0.00000 0.00000 0.00000 + 91 8PY 2.72967 4.04749 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 -1.40729 -0.35792 + 93 9PX 0.00000 0.00000 0.00000 0.00000 + 94 9PY 9.44766 9.28220 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 5.73203 1.42782 + 96 10PX 0.00000 0.00000 0.00000 0.00000 + 97 10PY 6.05932 1.00975 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 1.58521 0.03980 + 99 11PX 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.02145 1.07142 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -0.59942 0.07108 + 102 12D 0 0.00000 0.00000 -0.02927 -0.23121 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 -0.00250 0.25162 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 -0.24966 0.26275 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.09358 0.09063 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 -4.83244 -6.39757 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -0.64027 0.12157 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 3.08910 1.72930 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 -1.72914 -13.49193 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 4.04957 -1.57864 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.95515 0.10476 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -1.96106 2.89657 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 1.85669 -0.47678 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.29960 -0.23318 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.16062 0.31882 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.36194 -0.28738 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 -0.59659 -0.63469 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.39981 1.26167 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.99420 -1.44677 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 -1.29190 0.38355 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 -0.82210 -0.95800 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.04698 1.05676 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.39682 -1.18333 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.83740 0.70574 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 -0.33191 -0.82988 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.15928 0.21257 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.17517 0.01508 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.03427 0.05021 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.42559 0.60137 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.06929 0.00091 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.41138 0.18018 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 1.23044 -1.02851 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.12298 -0.01182 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.21088 -0.39388 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.30078 0.05313 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.96926 -0.91066 -0.10221 -0.13423 + 162 2S -4.14237 2.81630 -1.29882 -0.29540 + 163 3S -8.86598 20.58936 -1.59349 -1.32624 + 164 4S -6.32459 -5.59119 -2.52140 -2.34271 + 165 5S -0.05607 0.57172 0.08436 -0.07950 + 166 6PX 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.29411 0.36103 0.20666 0.15309 + 168 6PZ -0.21227 0.17624 0.17382 0.05401 + 169 7PX 0.00000 0.00000 0.00000 0.00000 + 170 7PY 2.79719 -3.20834 -0.37060 -0.52675 + 171 7PZ 1.89782 -1.86161 -0.49936 -0.08259 + 172 8PX 0.00000 0.00000 0.00000 0.00000 + 173 8PY 2.56233 -6.21138 -1.24208 -0.93576 + 174 8PZ 1.78753 -3.07540 0.28430 -0.37281 + 175 9PX 0.00000 0.00000 0.00000 0.00000 + 176 9PY 1.16231 0.52727 -0.83914 -0.08099 + 177 9PZ -0.32361 -0.13840 0.10913 0.28061 + 178 10D 0 0.01656 -0.06497 0.00368 -0.02955 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.42749 0.47475 0.05241 0.05832 + 181 10D+2 0.36370 -0.38699 -0.02286 -0.03668 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.38003 -0.09830 0.08963 -0.10579 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.98821 1.05242 0.76865 0.41495 + 186 11D+2 0.67258 -1.12833 -0.62483 -0.56465 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.17721 -0.25757 0.16074 -0.01528 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.01053 0.11539 0.49289 0.17331 + 191 12D+2 0.11985 -0.38564 -0.50094 -0.39065 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 -0.20818 0.19010 0.10418 0.09833 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.03503 -0.03549 -0.09263 -0.03310 + 196 13F+2 -0.30250 0.30678 0.21455 0.19604 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 -0.18083 0.27837 0.17841 0.13803 + 200 14F 0 -0.07751 -0.14940 -0.02921 0.00415 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.17653 0.05722 -0.23282 0.02015 + 203 14F+2 0.02326 -0.06563 0.12950 0.09136 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.01406 -0.02674 0.12434 0.11786 + 207 4 H 1S -0.96926 0.91066 -0.10221 -0.13423 + 208 2S 4.14237 -2.81630 -1.29882 -0.29540 + 209 3S 8.86598 -20.58936 -1.59349 -1.32624 + 210 4S 6.32459 5.59119 -2.52140 -2.34271 + 211 5S 0.05607 -0.57172 0.08436 -0.07950 + 212 6PX 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.29411 0.36103 -0.20666 -0.15309 + 214 6PZ 0.21227 -0.17624 0.17382 0.05401 + 215 7PX 0.00000 0.00000 0.00000 0.00000 + 216 7PY 2.79719 -3.20834 0.37060 0.52675 + 217 7PZ -1.89782 1.86161 -0.49936 -0.08259 + 218 8PX 0.00000 0.00000 0.00000 0.00000 + 219 8PY 2.56233 -6.21138 1.24208 0.93576 + 220 8PZ -1.78753 3.07540 0.28430 -0.37281 + 221 9PX 0.00000 0.00000 0.00000 0.00000 + 222 9PY 1.16231 0.52727 0.83914 0.08099 + 223 9PZ 0.32361 0.13840 0.10913 0.28061 + 224 10D 0 -0.01656 0.06497 0.00368 -0.02955 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.42749 0.47475 -0.05241 -0.05832 + 227 10D+2 -0.36370 0.38699 -0.02286 -0.03668 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.38003 0.09830 0.08963 -0.10579 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.98821 1.05242 -0.76865 -0.41495 + 232 11D+2 -0.67258 1.12833 -0.62483 -0.56465 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.17721 0.25757 0.16074 -0.01528 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.01053 0.11539 -0.49289 -0.17331 + 237 12D+2 -0.11985 0.38564 -0.50094 -0.39065 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.20818 -0.19010 0.10418 0.09833 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.03503 -0.03549 0.09263 0.03310 + 242 13F+2 0.30250 -0.30678 0.21455 0.19604 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.18083 0.27837 -0.17841 -0.13803 + 246 14F 0 0.07751 0.14940 -0.02921 0.00415 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.17653 0.05722 0.23282 -0.02015 + 249 14F+2 -0.02326 0.06563 0.12950 0.09136 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.01406 -0.02674 -0.12434 -0.11786 + 253 5 H 1S 0.96926 0.91066 0.10221 -0.13423 + 254 2S -4.14237 -2.81630 1.29882 -0.29540 + 255 3S -8.86598 -20.58936 1.59349 -1.32624 + 256 4S -6.32459 5.59119 2.52140 -2.34271 + 257 5S -0.05607 -0.57172 -0.08436 -0.07950 + 258 6PX 0.00000 0.00000 0.00000 0.00000 + 259 6PY -0.29411 -0.36103 -0.20666 0.15309 + 260 6PZ 0.21227 0.17624 0.17382 -0.05401 + 261 7PX 0.00000 0.00000 0.00000 0.00000 + 262 7PY 2.79719 3.20834 0.37060 -0.52675 + 263 7PZ -1.89782 -1.86161 -0.49936 0.08259 + 264 8PX 0.00000 0.00000 0.00000 0.00000 + 265 8PY 2.56233 6.21138 1.24208 -0.93576 + 266 8PZ -1.78753 -3.07540 0.28430 0.37281 + 267 9PX 0.00000 0.00000 0.00000 0.00000 + 268 9PY 1.16231 -0.52727 0.83914 -0.08099 + 269 9PZ 0.32361 -0.13840 0.10913 -0.28061 + 270 10D 0 0.01656 0.06497 -0.00368 -0.02955 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.42749 0.47475 0.05241 -0.05832 + 273 10D+2 0.36370 0.38699 0.02286 -0.03668 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.38003 0.09830 -0.08963 -0.10579 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.98821 1.05242 0.76865 -0.41495 + 278 11D+2 0.67258 1.12833 0.62483 -0.56465 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.17721 0.25757 -0.16074 -0.01528 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.01053 0.11539 0.49289 -0.17331 + 283 12D+2 0.11985 0.38564 0.50094 -0.39065 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.20818 0.19010 0.10418 -0.09833 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.03503 0.03549 0.09263 -0.03310 + 288 13F+2 0.30250 0.30678 0.21455 -0.19604 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 -0.18083 -0.27837 -0.17841 0.13803 + 292 14F 0 0.07751 -0.14940 -0.02921 -0.00415 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.17653 -0.05722 0.23282 0.02015 + 295 14F+2 -0.02326 -0.06563 0.12950 -0.09136 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.01406 0.02674 -0.12434 0.11786 + 299 6 H 1S -0.96926 -0.91066 0.10221 -0.13423 + 300 2S 4.14237 2.81630 1.29882 -0.29540 + 301 3S 8.86598 20.58936 1.59349 -1.32624 + 302 4S 6.32459 -5.59119 2.52140 -2.34271 + 303 5S 0.05607 0.57172 -0.08436 -0.07950 + 304 6PX 0.00000 0.00000 0.00000 0.00000 + 305 6PY -0.29411 -0.36103 0.20666 -0.15309 + 306 6PZ -0.21227 -0.17624 0.17382 -0.05401 + 307 7PX 0.00000 0.00000 0.00000 0.00000 + 308 7PY 2.79719 3.20834 -0.37060 0.52675 + 309 7PZ 1.89782 1.86161 -0.49936 0.08259 + 310 8PX 0.00000 0.00000 0.00000 0.00000 + 311 8PY 2.56233 6.21138 -1.24208 0.93576 + 312 8PZ 1.78753 3.07540 0.28430 0.37281 + 313 9PX 0.00000 0.00000 0.00000 0.00000 + 314 9PY 1.16231 -0.52727 -0.83914 0.08099 + 315 9PZ -0.32361 0.13840 0.10913 -0.28061 + 316 10D 0 -0.01656 -0.06497 -0.00368 -0.02955 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.42749 0.47475 -0.05241 0.05832 + 319 10D+2 -0.36370 -0.38699 0.02286 -0.03668 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 -0.38003 -0.09830 -0.08963 -0.10579 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.98821 1.05242 -0.76865 0.41495 + 324 11D+2 -0.67258 -1.12833 0.62483 -0.56465 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.17721 -0.25757 -0.16074 -0.01528 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.01053 0.11539 -0.49289 0.17331 + 329 12D+2 -0.11985 -0.38564 0.50094 -0.39065 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.20818 -0.19010 0.10418 -0.09833 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.03503 0.03549 -0.09263 0.03310 + 334 13F+2 -0.30250 -0.30678 0.21455 -0.19604 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.18083 -0.27837 0.17841 -0.13803 + 338 14F 0 -0.07751 0.14940 -0.02921 -0.00415 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.17653 -0.05722 -0.23282 -0.02015 + 341 14F+2 0.02326 0.06563 0.12950 -0.09136 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.01406 0.02674 0.12434 -0.11786 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 0.40572 + 2 2S -0.27641 0.20018 + 3 3S -0.01041 0.02922 0.04151 + 4 4S -0.04600 0.07051 0.07405 0.13664 + 5 5S -0.03112 0.04252 0.04005 0.08051 0.06200 + 6 6S -0.00428 0.00532 0.00460 0.00877 0.00544 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00091 -0.00112 -0.00122 0.00376 0.01520 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00012 -0.00067 -0.00159 0.00848 0.02950 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -0.00718 0.00945 0.00814 0.02864 0.04550 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ -0.00216 0.00319 0.00294 0.01210 0.02179 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00034 -0.00037 -0.00030 -0.00010 0.00099 + 22 12D 0 -0.00034 0.00058 0.00068 0.00091 -0.00015 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00032 -0.00055 -0.00061 -0.00128 -0.00111 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00060 0.00145 0.00198 0.00272 -0.00028 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00135 -0.00221 -0.00242 -0.00490 -0.00387 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00036 0.00029 0.00013 -0.00157 -0.00444 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00573 -0.00744 -0.00671 -0.01384 -0.01087 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00010 -0.00011 0.00001 -0.00166 -0.00461 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00169 -0.00233 -0.00222 -0.00484 -0.00430 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00017 -0.00039 -0.00053 -0.00087 -0.00033 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00019 -0.00035 -0.00041 -0.00081 -0.00059 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00072 -0.00131 -0.00156 -0.00249 -0.00068 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00044 -0.00086 -0.00104 -0.00211 -0.00169 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00077 -0.00096 -0.00080 -0.00150 -0.00110 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 -0.00002 0.00012 0.00024 0.00010 -0.00097 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00001 0.00003 0.00007 0.00001 -0.00027 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00003 -0.00006 -0.00007 -0.00018 -0.00021 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 -0.00004 0.00007 0.00009 0.00016 0.00009 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00001 0.00008 0.00014 0.00014 -0.00017 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00018 -0.00014 -0.00003 -0.00013 -0.00022 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 -0.00002 0.00005 0.00006 0.00011 0.00004 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00341 -0.00547 -0.00537 -0.01045 -0.00625 + 82 2S -0.00547 0.00871 0.00887 0.01535 0.00824 + 83 3S -0.00537 0.00887 0.00955 0.01486 0.00675 + 84 4S -0.01045 0.01535 0.01486 0.02531 0.01757 + 85 5S -0.00625 0.00824 0.00675 0.01757 0.02636 + 86 6S 0.00131 -0.00133 -0.00091 -0.00173 -0.00052 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00642 0.01046 0.01188 0.01622 -0.00392 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ -0.01200 0.01947 0.02207 0.03001 -0.00774 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ -0.01545 0.02515 0.02858 0.04045 -0.00643 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ -0.00453 0.00783 0.00940 0.01106 -0.00870 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00017 0.00041 0.00057 0.00058 -0.00072 + 102 12D 0 -0.00049 0.00082 0.00094 0.00141 0.00013 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 -0.00013 0.00020 0.00023 0.00029 -0.00022 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00175 0.00259 0.00269 0.00410 0.00051 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 -0.00010 0.00028 0.00045 0.00047 -0.00083 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00525 0.00756 0.00768 0.01263 0.00359 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 -0.00186 0.00298 0.00339 0.00524 -0.00006 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00145 0.00238 0.00274 0.00348 -0.00171 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 -0.00118 0.00188 0.00210 0.00330 0.00031 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00015 0.00026 0.00030 0.00046 0.00010 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00001 -0.00001 -0.00002 0.00000 0.00013 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00109 0.00136 0.00118 0.00182 0.00031 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 -0.00028 0.00018 -0.00004 0.00012 0.00057 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00161 0.00213 0.00195 0.00368 0.00233 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 -0.00161 0.00212 0.00193 0.00400 0.00329 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.00004 0.00013 0.00019 0.00023 -0.00014 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00004 0.00008 0.00011 -0.00005 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 -0.00002 0.00002 0.00002 0.00003 0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00039 0.00044 0.00034 0.00053 0.00005 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 -0.00012 0.00011 0.00006 0.00005 -0.00011 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00384 0.00625 0.00680 0.01398 0.01137 + 162 2S -0.00948 0.01539 0.01670 0.03450 0.02834 + 163 3S -0.00107 0.00583 0.00939 0.02038 0.01909 + 164 4S 0.00585 -0.00741 -0.00650 -0.01245 -0.00813 + 165 5S 0.00024 -0.00036 -0.00038 -0.00074 -0.00050 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00037 -0.00060 -0.00065 -0.00131 -0.00101 + 168 6PZ 0.00022 -0.00036 -0.00040 -0.00071 -0.00037 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00062 -0.00114 -0.00134 -0.00278 -0.00233 + 171 7PZ 0.00046 -0.00075 -0.00082 -0.00157 -0.00104 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY -0.00117 0.00090 0.00024 0.00029 -0.00030 + 174 8PZ -0.00143 0.00162 0.00124 0.00270 0.00229 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00043 0.00057 0.00053 0.00064 -0.00034 + 177 9PZ -0.00084 0.00109 0.00096 0.00237 0.00270 + 178 10D 0 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.00003 0.00009 0.00013 0.00025 0.00017 + 181 10D+2 0.00003 -0.00008 -0.00011 -0.00022 -0.00019 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00005 -0.00006 -0.00006 -0.00012 -0.00007 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.00007 0.00015 0.00018 0.00040 0.00036 + 186 11D+2 0.00007 -0.00015 -0.00020 -0.00043 -0.00040 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00002 0.00003 0.00003 0.00007 0.00006 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00016 0.00023 0.00023 0.00036 0.00003 + 191 12D+2 0.00025 -0.00034 -0.00031 -0.00073 -0.00078 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00002 -0.00001 0.00001 0.00002 0.00002 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.00002 0.00002 0.00001 0.00001 -0.00002 + 196 13F+2 0.00005 -0.00003 0.00001 0.00002 0.00004 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00002 -0.00001 0.00001 0.00003 0.00005 + 200 14F 0 -0.00008 0.00008 0.00005 0.00007 -0.00001 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00008 -0.00012 -0.00012 -0.00023 -0.00012 + 203 14F+2 -0.00020 0.00025 0.00021 0.00042 0.00031 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.00014 0.00017 0.00014 0.00027 0.00017 + 207 4 H 1S -0.00384 0.00625 0.00680 0.01398 0.01137 + 208 2S -0.00948 0.01539 0.01670 0.03450 0.02834 + 209 3S -0.00107 0.00583 0.00939 0.02038 0.01909 + 210 4S 0.00585 -0.00741 -0.00650 -0.01245 -0.00813 + 211 5S 0.00024 -0.00036 -0.00038 -0.00074 -0.00050 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00037 0.00060 0.00065 0.00131 0.00101 + 214 6PZ 0.00022 -0.00036 -0.00040 -0.00071 -0.00037 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.00062 0.00114 0.00134 0.00278 0.00233 + 217 7PZ 0.00046 -0.00075 -0.00082 -0.00157 -0.00104 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00117 -0.00090 -0.00024 -0.00029 0.00030 + 220 8PZ -0.00143 0.00162 0.00124 0.00270 0.00229 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00043 -0.00057 -0.00053 -0.00064 0.00034 + 223 9PZ -0.00084 0.00109 0.00096 0.00237 0.00270 + 224 10D 0 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00003 -0.00009 -0.00013 -0.00025 -0.00017 + 227 10D+2 0.00003 -0.00008 -0.00011 -0.00022 -0.00019 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00005 -0.00006 -0.00006 -0.00012 -0.00007 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00007 -0.00015 -0.00018 -0.00040 -0.00036 + 232 11D+2 0.00007 -0.00015 -0.00020 -0.00043 -0.00040 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00002 0.00003 0.00003 0.00007 0.00006 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00016 -0.00023 -0.00023 -0.00036 -0.00003 + 237 12D+2 0.00025 -0.00034 -0.00031 -0.00073 -0.00078 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00002 -0.00001 0.00001 0.00002 0.00002 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00002 -0.00002 -0.00001 -0.00001 0.00002 + 242 13F+2 0.00005 -0.00003 0.00001 0.00002 0.00004 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 + 246 14F 0 -0.00008 0.00008 0.00005 0.00007 -0.00001 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.00008 0.00012 0.00012 0.00023 0.00012 + 249 14F+2 -0.00020 0.00025 0.00021 0.00042 0.00031 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00014 -0.00017 -0.00014 -0.00027 -0.00017 + 253 5 H 1S 0.00076 -0.00129 -0.00162 -0.00181 0.00244 + 254 2S 0.00225 -0.00361 -0.00433 -0.00500 0.00602 + 255 3S 0.00447 -0.00608 -0.00608 -0.00846 0.00283 + 256 4S 0.00140 -0.00159 -0.00113 -0.00228 -0.00236 + 257 5S 0.00001 0.00004 0.00009 0.00015 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY -0.00005 0.00008 0.00010 0.00010 -0.00022 + 260 6PZ -0.00006 0.00010 0.00011 0.00016 0.00005 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.00035 0.00048 0.00049 0.00066 -0.00038 + 263 7PZ 0.00008 -0.00006 -0.00003 -0.00003 0.00014 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00055 0.00060 0.00044 0.00062 -0.00012 + 266 8PZ -0.00088 0.00144 0.00162 0.00271 0.00078 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00077 0.00115 0.00119 0.00187 0.00036 + 269 9PZ 0.00005 0.00012 0.00033 0.00007 -0.00132 + 270 10D 0 -0.00003 0.00004 0.00004 0.00005 -0.00002 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 -0.00001 0.00001 0.00001 0.00001 -0.00003 + 273 10D+2 -0.00003 0.00004 0.00004 0.00005 -0.00004 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 -0.00009 0.00011 0.00010 0.00018 0.00010 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.00005 0.00008 0.00009 0.00012 -0.00007 + 278 11D+2 -0.00008 0.00011 0.00012 0.00016 -0.00007 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00001 0.00002 0.00003 0.00007 0.00006 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00022 0.00026 0.00021 0.00047 0.00044 + 283 12D+2 -0.00005 0.00010 0.00014 0.00011 -0.00030 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.00003 0.00003 0.00003 0.00005 0.00001 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00002 -0.00001 0.00000 0.00000 -0.00002 + 288 13F+2 -0.00001 0.00002 0.00003 0.00004 -0.00001 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00001 -0.00002 -0.00003 -0.00004 0.00001 + 292 14F 0 0.00005 -0.00007 -0.00006 -0.00009 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.00013 0.00017 0.00016 0.00030 0.00018 + 295 14F+2 -0.00001 0.00004 0.00006 0.00010 -0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 -0.00001 -0.00002 0.00001 + 299 6 H 1S 0.00076 -0.00129 -0.00162 -0.00181 0.00244 + 300 2S 0.00225 -0.00361 -0.00433 -0.00500 0.00602 + 301 3S 0.00447 -0.00608 -0.00608 -0.00846 0.00283 + 302 4S 0.00140 -0.00159 -0.00113 -0.00228 -0.00236 + 303 5S 0.00001 0.00004 0.00009 0.00015 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00005 -0.00008 -0.00010 -0.00010 0.00022 + 306 6PZ -0.00006 0.00010 0.00011 0.00016 0.00005 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00035 -0.00048 -0.00049 -0.00066 0.00038 + 309 7PZ 0.00008 -0.00006 -0.00003 -0.00003 0.00014 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00055 -0.00060 -0.00044 -0.00062 0.00012 + 312 8PZ -0.00088 0.00144 0.00162 0.00271 0.00078 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00077 -0.00115 -0.00119 -0.00187 -0.00036 + 315 9PZ 0.00005 0.00012 0.00033 0.00007 -0.00132 + 316 10D 0 -0.00003 0.00004 0.00004 0.00005 -0.00002 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00001 -0.00001 -0.00001 -0.00001 0.00003 + 319 10D+2 -0.00003 0.00004 0.00004 0.00005 -0.00004 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 -0.00009 0.00011 0.00010 0.00018 0.00010 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00005 -0.00008 -0.00009 -0.00012 0.00007 + 324 11D+2 -0.00008 0.00011 0.00012 0.00016 -0.00007 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00001 0.00002 0.00003 0.00007 0.00006 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00022 -0.00026 -0.00021 -0.00047 -0.00044 + 329 12D+2 -0.00005 0.00010 0.00014 0.00011 -0.00030 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00003 0.00003 0.00003 0.00005 0.00001 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 -0.00002 0.00001 0.00000 0.00000 0.00002 + 334 13F+2 -0.00001 0.00002 0.00003 0.00004 -0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00001 0.00002 0.00003 0.00004 -0.00001 + 338 14F 0 0.00005 -0.00007 -0.00006 -0.00009 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00013 -0.00017 -0.00016 -0.00030 -0.00018 + 341 14F+2 -0.00001 0.00004 0.00006 0.00010 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00001 0.00002 -0.00001 + 6 7 8 9 10 + 6 6S 0.00066 + 7 7PX 0.00000 0.00957 + 8 7PY 0.00000 0.00000 0.01314 + 9 7PZ 0.00097 0.00000 0.00000 0.01458 + 10 8PX 0.00000 0.01857 0.00000 0.00000 0.03603 + 11 8PY 0.00000 0.00000 0.02484 0.00000 0.00000 + 12 8PZ 0.00191 0.00000 0.00000 0.02748 0.00000 + 13 9PX 0.00000 0.02489 0.00000 0.00000 0.04830 + 14 9PY 0.00000 0.00000 0.03804 0.00000 0.00000 + 15 9PZ 0.00367 0.00000 0.00000 0.03391 0.00000 + 16 10PX 0.00000 0.01458 0.00000 0.00000 0.02829 + 17 10PY 0.00000 0.00000 0.02694 0.00000 0.00000 + 18 10PZ 0.00145 0.00000 0.00000 0.01583 0.00000 + 19 11PX 0.00000 0.00100 0.00000 0.00000 0.00194 + 20 11PY 0.00000 0.00000 0.00022 0.00000 0.00000 + 21 11PZ 0.00003 0.00000 0.00000 0.00105 0.00000 + 22 12D 0 0.00001 0.00000 0.00000 -0.00079 0.00000 + 23 12D+1 0.00000 -0.00045 0.00000 0.00000 -0.00088 + 24 12D-1 0.00000 0.00000 0.00083 0.00000 0.00000 + 25 12D+2 -0.00010 0.00000 0.00000 -0.00044 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00004 0.00000 0.00000 -0.00218 0.00000 + 28 13D+1 0.00000 -0.00186 0.00000 0.00000 -0.00361 + 29 13D-1 0.00000 0.00000 0.00231 0.00000 0.00000 + 30 13D+2 -0.00037 0.00000 0.00000 -0.00124 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00052 0.00000 0.00000 -0.00519 0.00000 + 33 14D+1 0.00000 -0.00219 0.00000 0.00000 -0.00426 + 34 14D-1 0.00000 0.00000 0.00876 0.00000 0.00000 + 35 14D+2 -0.00116 0.00000 0.00000 -0.00401 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00029 0.00000 0.00000 -0.00396 0.00000 + 38 15D+1 0.00000 -0.00038 0.00000 0.00000 -0.00073 + 39 15D-1 0.00000 0.00000 0.00292 0.00000 0.00000 + 40 15D+2 -0.00045 0.00000 0.00000 -0.00208 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00004 0.00000 0.00000 0.00019 0.00000 + 43 16F+1 0.00000 0.00023 0.00000 0.00000 0.00046 + 44 16F-1 0.00000 0.00000 0.00009 0.00000 0.00000 + 45 16F+2 -0.00006 0.00000 0.00000 -0.00015 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 48 16F-3 0.00000 0.00000 -0.00017 0.00000 0.00000 + 49 17F 0 -0.00011 0.00000 0.00000 0.00086 0.00000 + 50 17F+1 0.00000 0.00068 0.00000 0.00000 0.00132 + 51 17F-1 0.00000 0.00000 0.00060 0.00000 0.00000 + 52 17F+2 -0.00015 0.00000 0.00000 -0.00051 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 55 17F-3 0.00000 0.00000 -0.00072 0.00000 0.00000 + 56 18F 0 -0.00001 0.00000 0.00000 0.00026 0.00000 + 57 18F+1 0.00000 0.00025 0.00000 0.00000 0.00049 + 58 18F-1 0.00000 0.00000 -0.00068 0.00000 0.00000 + 59 18F+2 0.00009 0.00000 0.00000 -0.00035 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -0.00006 0.00000 0.00000 -0.00012 + 62 18F-3 0.00000 0.00000 -0.00116 0.00000 0.00000 + 63 19G 0 -0.00001 0.00000 0.00000 -0.00028 0.00000 + 64 19G+1 0.00000 -0.00013 0.00000 0.00000 -0.00026 + 65 19G-1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 66 19G+2 -0.00002 0.00000 0.00000 -0.00012 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 -0.00011 0.00000 0.00000 + 70 19G+4 0.00001 0.00000 0.00000 -0.00001 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00001 0.00000 0.00000 -0.00030 0.00000 + 73 20G+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 74 20G-1 0.00000 0.00000 -0.00023 0.00000 0.00000 + 75 20G+2 -0.00001 0.00000 0.00000 -0.00014 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 -0.00004 0.00000 0.00000 -0.00008 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00001 0.00000 0.00000 -0.00001 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00131 0.00000 0.00000 0.00642 0.00000 + 82 2S -0.00133 0.00000 0.00000 -0.01046 0.00000 + 83 3S -0.00091 0.00000 0.00000 -0.01188 0.00000 + 84 4S -0.00173 0.00000 0.00000 -0.01622 0.00000 + 85 5S -0.00052 0.00000 0.00000 0.00392 0.00000 + 86 6S -0.00034 0.00000 0.00000 -0.00091 0.00000 + 87 7PX 0.00000 0.00957 0.00000 0.00000 0.01857 + 88 7PY 0.00000 0.00000 0.00078 0.00000 0.00000 + 89 7PZ 0.00091 0.00000 0.00000 -0.01100 0.00000 + 90 8PX 0.00000 0.01857 0.00000 0.00000 0.03603 + 91 8PY 0.00000 0.00000 0.00148 0.00000 0.00000 + 92 8PZ 0.00172 0.00000 0.00000 -0.02058 0.00000 + 93 9PX 0.00000 0.02489 0.00000 0.00000 0.04830 + 94 9PY 0.00000 0.00000 -0.00180 0.00000 0.00000 + 95 9PZ 0.00285 0.00000 0.00000 -0.02152 0.00000 + 96 10PX 0.00000 0.01458 0.00000 0.00000 0.02829 + 97 10PY 0.00000 0.00000 -0.00804 0.00000 0.00000 + 98 10PZ 0.00073 0.00000 0.00000 -0.01167 0.00000 + 99 11PX 0.00000 0.00100 0.00000 0.00000 0.00194 + 100 11PY 0.00000 0.00000 0.00014 0.00000 0.00000 + 101 11PZ 0.00001 0.00000 0.00000 -0.00096 0.00000 + 102 12D 0 0.00006 0.00000 0.00000 -0.00070 0.00000 + 103 12D+1 0.00000 0.00045 0.00000 0.00000 0.00088 + 104 12D-1 0.00000 0.00000 0.00044 0.00000 0.00000 + 105 12D+2 0.00004 0.00000 0.00000 -0.00016 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00017 0.00000 0.00000 -0.00194 0.00000 + 108 13D+1 0.00000 0.00186 0.00000 0.00000 0.00361 + 109 13D-1 0.00000 0.00000 0.00135 0.00000 0.00000 + 110 13D+2 0.00013 0.00000 0.00000 -0.00028 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00083 0.00000 0.00000 -0.00264 0.00000 + 113 14D+1 0.00000 0.00219 0.00000 0.00000 0.00426 + 114 14D-1 0.00000 0.00000 0.00384 0.00000 0.00000 + 115 14D+2 0.00065 0.00000 0.00000 -0.00059 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00020 0.00000 0.00000 -0.00303 0.00000 + 118 15D+1 0.00000 0.00038 0.00000 0.00000 0.00073 + 119 15D-1 0.00000 0.00000 -0.00277 0.00000 0.00000 + 120 15D+2 0.00032 0.00000 0.00000 -0.00062 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00001 0.00000 0.00000 -0.00026 0.00000 + 123 16F+1 0.00000 0.00023 0.00000 0.00000 0.00046 + 124 16F-1 0.00000 0.00000 0.00014 0.00000 0.00000 + 125 16F+2 -0.00002 0.00000 0.00000 0.00001 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 128 16F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 129 17F 0 0.00005 0.00000 0.00000 -0.00098 0.00000 + 130 17F+1 0.00000 0.00068 0.00000 0.00000 0.00132 + 131 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 132 17F+2 -0.00003 0.00000 0.00000 0.00016 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 135 17F-3 0.00000 0.00000 0.00015 0.00000 0.00000 + 136 18F 0 0.00022 0.00000 0.00000 0.00013 0.00000 + 137 18F+1 0.00000 0.00025 0.00000 0.00000 0.00049 + 138 18F-1 0.00000 0.00000 -0.00026 0.00000 0.00000 + 139 18F+2 0.00030 0.00000 0.00000 0.00109 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 -0.00006 0.00000 0.00000 -0.00012 + 142 18F-3 0.00000 0.00000 0.00074 0.00000 0.00000 + 143 19G 0 0.00001 0.00000 0.00000 -0.00024 0.00000 + 144 19G+1 0.00000 0.00013 0.00000 0.00000 0.00026 + 145 19G-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 146 19G+2 0.00001 0.00000 0.00000 -0.00007 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 -0.00003 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 -0.00003 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00003 0.00000 0.00000 -0.00024 0.00000 + 153 20G+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 154 20G-1 0.00000 0.00000 0.00013 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.00011 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00004 0.00000 0.00000 0.00008 + 158 20G-3 0.00000 0.00000 0.00011 0.00000 0.00000 + 159 20G+4 -0.00001 0.00000 0.00000 -0.00004 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00108 0.00000 0.00631 0.00393 0.00000 + 162 2S 0.00269 0.00000 0.01621 0.01004 0.00000 + 163 3S 0.00177 0.00000 0.01132 0.00897 0.00000 + 164 4S -0.00082 0.00000 -0.00727 -0.00105 0.00000 + 165 5S -0.00006 0.00000 -0.00001 -0.00012 0.00000 + 166 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 167 6PY -0.00010 0.00000 -0.00028 -0.00031 0.00000 + 168 6PZ -0.00004 0.00000 -0.00031 0.00003 0.00000 + 169 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 170 7PY -0.00022 0.00000 -0.00096 -0.00089 0.00000 + 171 7PZ -0.00011 0.00000 -0.00085 -0.00020 0.00000 + 172 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 173 8PY 0.00000 0.00000 0.00166 -0.00053 0.00000 + 174 8PZ 0.00027 0.00000 0.00068 0.00118 0.00000 + 175 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 176 9PY -0.00002 0.00000 0.00208 -0.00090 0.00000 + 177 9PZ 0.00019 0.00000 0.00040 0.00134 0.00000 + 178 10D 0 0.00000 0.00000 0.00001 -0.00005 0.00000 + 179 10D+1 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 180 10D-1 0.00002 0.00000 0.00012 0.00004 0.00000 + 181 10D+2 -0.00002 0.00000 -0.00007 -0.00007 0.00000 + 182 10D-2 0.00000 -0.00005 0.00000 0.00000 -0.00010 + 183 11D 0 -0.00001 0.00000 0.00003 -0.00003 0.00000 + 184 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 185 11D-1 0.00003 0.00000 0.00024 0.00015 0.00000 + 186 11D+2 -0.00004 0.00000 -0.00022 -0.00018 0.00000 + 187 11D-2 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 188 12D 0 0.00000 0.00000 0.00042 0.00001 0.00000 + 189 12D+1 0.00000 -0.00017 0.00000 0.00000 -0.00034 + 190 12D-1 0.00003 0.00000 0.00026 -0.00008 0.00000 + 191 12D+2 -0.00006 0.00000 -0.00005 -0.00038 0.00000 + 192 12D-2 0.00000 -0.00007 0.00000 0.00000 -0.00014 + 193 13F 0 0.00000 0.00000 0.00003 0.00002 0.00000 + 194 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 195 13F-1 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 196 13F+2 0.00000 0.00000 0.00006 0.00003 0.00000 + 197 13F-2 0.00000 0.00003 0.00000 0.00000 0.00005 + 198 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 199 13F-3 0.00000 0.00000 0.00005 0.00003 0.00000 + 200 14F 0 0.00000 0.00000 0.00002 -0.00006 0.00000 + 201 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 202 14F-1 -0.00002 0.00000 -0.00011 -0.00005 0.00000 + 203 14F+2 0.00003 0.00000 0.00012 0.00009 0.00000 + 204 14F-2 0.00000 0.00004 0.00000 0.00000 0.00007 + 205 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 206 14F-3 0.00002 0.00000 0.00011 0.00003 0.00000 + 207 4 H 1S 0.00108 0.00000 -0.00631 0.00393 0.00000 + 208 2S 0.00269 0.00000 -0.01621 0.01004 0.00000 + 209 3S 0.00177 0.00000 -0.01132 0.00897 0.00000 + 210 4S -0.00082 0.00000 0.00727 -0.00105 0.00000 + 211 5S -0.00006 0.00000 0.00001 -0.00012 0.00000 + 212 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 213 6PY 0.00010 0.00000 -0.00028 0.00031 0.00000 + 214 6PZ -0.00004 0.00000 0.00031 0.00003 0.00000 + 215 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 216 7PY 0.00022 0.00000 -0.00096 0.00089 0.00000 + 217 7PZ -0.00011 0.00000 0.00085 -0.00020 0.00000 + 218 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 219 8PY 0.00000 0.00000 0.00166 0.00053 0.00000 + 220 8PZ 0.00027 0.00000 -0.00068 0.00118 0.00000 + 221 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 222 9PY 0.00002 0.00000 0.00208 0.00090 0.00000 + 223 9PZ 0.00019 0.00000 -0.00040 0.00134 0.00000 + 224 10D 0 0.00000 0.00000 -0.00001 -0.00005 0.00000 + 225 10D+1 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 226 10D-1 -0.00002 0.00000 0.00012 -0.00004 0.00000 + 227 10D+2 -0.00002 0.00000 0.00007 -0.00007 0.00000 + 228 10D-2 0.00000 0.00005 0.00000 0.00000 0.00010 + 229 11D 0 -0.00001 0.00000 -0.00003 -0.00003 0.00000 + 230 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 231 11D-1 -0.00003 0.00000 0.00024 -0.00015 0.00000 + 232 11D+2 -0.00004 0.00000 0.00022 -0.00018 0.00000 + 233 11D-2 0.00000 0.00019 0.00000 0.00000 0.00037 + 234 12D 0 0.00000 0.00000 -0.00042 0.00001 0.00000 + 235 12D+1 0.00000 -0.00017 0.00000 0.00000 -0.00034 + 236 12D-1 -0.00003 0.00000 0.00026 0.00008 0.00000 + 237 12D+2 -0.00006 0.00000 0.00005 -0.00038 0.00000 + 238 12D-2 0.00000 0.00007 0.00000 0.00000 0.00014 + 239 13F 0 0.00000 0.00000 -0.00003 0.00002 0.00000 + 240 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 241 13F-1 0.00000 0.00000 -0.00001 0.00002 0.00000 + 242 13F+2 0.00000 0.00000 -0.00006 0.00003 0.00000 + 243 13F-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 244 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 245 13F-3 0.00000 0.00000 0.00005 -0.00003 0.00000 + 246 14F 0 0.00000 0.00000 -0.00002 -0.00006 0.00000 + 247 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 248 14F-1 0.00002 0.00000 -0.00011 0.00005 0.00000 + 249 14F+2 0.00003 0.00000 -0.00012 0.00009 0.00000 + 250 14F-2 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 251 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 252 14F-3 -0.00002 0.00000 0.00011 -0.00003 0.00000 + 253 5 H 1S -0.00041 0.00000 -0.00037 0.00109 0.00000 + 254 2S -0.00104 0.00000 -0.00114 0.00295 0.00000 + 255 3S -0.00093 0.00000 0.00276 0.00379 0.00000 + 256 4S 0.00014 0.00000 0.00054 0.00077 0.00000 + 257 5S 0.00003 0.00000 -0.00025 0.00003 0.00000 + 258 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 259 6PY 0.00003 0.00000 0.00002 -0.00006 0.00000 + 260 6PZ -0.00001 0.00000 0.00002 -0.00013 0.00000 + 261 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 262 7PY 0.00010 0.00000 -0.00013 -0.00027 0.00000 + 263 7PZ -0.00004 0.00000 0.00013 -0.00009 0.00000 + 264 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 265 8PY 0.00002 0.00000 -0.00135 -0.00046 0.00000 + 266 8PZ 0.00024 0.00000 0.00077 -0.00021 0.00000 + 267 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 268 9PY 0.00010 0.00000 -0.00045 -0.00068 0.00000 + 269 9PZ 0.00004 0.00000 0.00205 -0.00090 0.00000 + 270 10D 0 0.00000 0.00000 0.00001 -0.00003 0.00000 + 271 10D+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 272 10D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00001 0.00000 0.00000 -0.00002 0.00000 + 274 10D-2 0.00000 -0.00005 0.00000 0.00000 -0.00010 + 275 11D 0 0.00002 0.00000 0.00004 0.00002 0.00000 + 276 11D+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 277 11D-1 0.00002 0.00000 0.00000 -0.00006 0.00000 + 278 11D+2 0.00002 0.00000 -0.00008 -0.00007 0.00000 + 279 11D-2 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 280 12D 0 0.00000 0.00000 0.00021 0.00001 0.00000 + 281 12D+1 0.00000 0.00017 0.00000 0.00000 0.00034 + 282 12D-1 0.00005 0.00000 -0.00006 0.00023 0.00000 + 283 12D+2 0.00002 0.00000 -0.00017 -0.00023 0.00000 + 284 12D-2 0.00000 -0.00007 0.00000 0.00000 -0.00014 + 285 13F 0 0.00000 0.00000 0.00001 -0.00001 0.00000 + 286 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 287 13F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 289 13F-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 290 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 291 13F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 292 14F 0 0.00000 0.00000 0.00006 0.00006 0.00000 + 293 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 294 14F-1 0.00003 0.00000 0.00001 0.00005 0.00000 + 295 14F+2 0.00002 0.00000 0.00002 0.00000 0.00000 + 296 14F-2 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 297 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 298 14F-3 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 299 6 H 1S -0.00041 0.00000 0.00037 0.00109 0.00000 + 300 2S -0.00104 0.00000 0.00114 0.00295 0.00000 + 301 3S -0.00093 0.00000 -0.00276 0.00379 0.00000 + 302 4S 0.00014 0.00000 -0.00054 0.00077 0.00000 + 303 5S 0.00003 0.00000 0.00025 0.00003 0.00000 + 304 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 305 6PY -0.00003 0.00000 0.00002 0.00006 0.00000 + 306 6PZ -0.00001 0.00000 -0.00002 -0.00013 0.00000 + 307 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 308 7PY -0.00010 0.00000 -0.00013 0.00027 0.00000 + 309 7PZ -0.00004 0.00000 -0.00013 -0.00009 0.00000 + 310 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 311 8PY -0.00002 0.00000 -0.00135 0.00046 0.00000 + 312 8PZ 0.00024 0.00000 -0.00077 -0.00021 0.00000 + 313 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 314 9PY -0.00010 0.00000 -0.00045 0.00068 0.00000 + 315 9PZ 0.00004 0.00000 -0.00205 -0.00090 0.00000 + 316 10D 0 0.00000 0.00000 -0.00001 -0.00003 0.00000 + 317 10D+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 318 10D-1 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 319 10D+2 0.00001 0.00000 0.00000 -0.00002 0.00000 + 320 10D-2 0.00000 0.00005 0.00000 0.00000 0.00010 + 321 11D 0 0.00002 0.00000 -0.00004 0.00002 0.00000 + 322 11D+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 323 11D-1 -0.00002 0.00000 0.00000 0.00006 0.00000 + 324 11D+2 0.00002 0.00000 0.00008 -0.00007 0.00000 + 325 11D-2 0.00000 0.00019 0.00000 0.00000 0.00037 + 326 12D 0 0.00000 0.00000 -0.00021 0.00001 0.00000 + 327 12D+1 0.00000 0.00017 0.00000 0.00000 0.00034 + 328 12D-1 -0.00005 0.00000 -0.00006 -0.00023 0.00000 + 329 12D+2 0.00002 0.00000 0.00017 -0.00023 0.00000 + 330 12D-2 0.00000 0.00007 0.00000 0.00000 0.00014 + 331 13F 0 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 332 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 333 13F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 335 13F-2 0.00000 0.00003 0.00000 0.00000 0.00005 + 336 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 337 13F-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 338 14F 0 0.00000 0.00000 -0.00006 0.00006 0.00000 + 339 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 340 14F-1 -0.00003 0.00000 0.00001 -0.00005 0.00000 + 341 14F+2 0.00002 0.00000 -0.00002 0.00000 0.00000 + 342 14F-2 0.00000 0.00004 0.00000 0.00000 0.00007 + 343 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 344 14F-3 0.00001 0.00000 -0.00001 0.00002 0.00000 + 11 12 13 14 15 + 11 8PY 0.04694 + 12 8PZ 0.00000 0.05182 + 13 9PX 0.00000 0.00000 0.06474 + 14 9PY 0.07187 0.00000 0.00000 0.11132 + 15 9PZ 0.00000 0.06412 0.00000 0.00000 0.08225 + 16 10PX 0.00000 0.00000 0.03792 0.00000 0.00000 + 17 10PY 0.05090 0.00000 0.00000 0.08094 0.00000 + 18 10PZ 0.00000 0.02992 0.00000 0.00000 0.03768 + 19 11PX 0.00000 0.00000 0.00259 0.00000 0.00000 + 20 11PY 0.00042 0.00000 0.00000 0.00061 0.00000 + 21 11PZ 0.00000 0.00197 0.00000 0.00000 0.00234 + 22 12D 0 0.00000 -0.00148 0.00000 0.00000 -0.00170 + 23 12D+1 0.00000 0.00000 -0.00118 0.00000 0.00000 + 24 12D-1 0.00156 0.00000 0.00000 0.00254 0.00000 + 25 12D+2 0.00000 -0.00085 0.00000 0.00000 -0.00121 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.00408 0.00000 0.00000 -0.00466 + 28 13D+1 0.00000 0.00000 -0.00484 0.00000 0.00000 + 29 13D-1 0.00436 0.00000 0.00000 0.00713 0.00000 + 30 13D+2 0.00000 -0.00239 0.00000 0.00000 -0.00357 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -0.00977 0.00000 0.00000 -0.01254 + 33 14D+1 0.00000 0.00000 -0.00570 0.00000 0.00000 + 34 14D-1 0.01655 0.00000 0.00000 0.02670 0.00000 + 35 14D+2 0.00000 -0.00769 0.00000 0.00000 -0.01144 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00747 0.00000 0.00000 -0.00925 + 38 15D+1 0.00000 0.00000 -0.00098 0.00000 0.00000 + 39 15D-1 0.00553 0.00000 0.00000 0.00766 0.00000 + 40 15D+2 0.00000 -0.00397 0.00000 0.00000 -0.00560 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00034 0.00000 0.00000 0.00030 + 43 16F+1 0.00000 0.00000 0.00061 0.00000 0.00000 + 44 16F-1 0.00018 0.00000 0.00000 0.00023 0.00000 + 45 16F+2 0.00000 -0.00029 0.00000 0.00000 -0.00046 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.00007 0.00000 0.00000 + 48 16F-3 -0.00032 0.00000 0.00000 -0.00050 0.00000 + 49 17F 0 0.00000 0.00159 0.00000 0.00000 0.00161 + 50 17F+1 0.00000 0.00000 0.00177 0.00000 0.00000 + 51 17F-1 0.00114 0.00000 0.00000 0.00176 0.00000 + 52 17F+2 0.00000 -0.00099 0.00000 0.00000 -0.00147 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.00021 0.00000 0.00000 + 55 17F-3 -0.00136 0.00000 0.00000 -0.00215 0.00000 + 56 18F 0 0.00000 0.00047 0.00000 0.00000 0.00056 + 57 18F+1 0.00000 0.00000 0.00065 0.00000 0.00000 + 58 18F-1 -0.00128 0.00000 0.00000 -0.00189 0.00000 + 59 18F+2 0.00000 -0.00067 0.00000 0.00000 -0.00051 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.00016 0.00000 0.00000 + 62 18F-3 -0.00218 0.00000 0.00000 -0.00360 0.00000 + 63 19G 0 0.00000 -0.00053 0.00000 0.00000 -0.00064 + 64 19G+1 0.00000 0.00000 -0.00035 0.00000 0.00000 + 65 19G-1 -0.00051 0.00000 0.00000 -0.00078 0.00000 + 66 19G+2 0.00000 -0.00023 0.00000 0.00000 -0.00030 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 -0.00021 0.00000 0.00000 -0.00034 0.00000 + 70 19G+4 0.00000 -0.00001 0.00000 0.00000 0.00001 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00057 0.00000 0.00000 -0.00069 + 73 20G+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 74 20G-1 -0.00044 0.00000 0.00000 -0.00064 0.00000 + 75 20G+2 0.00000 -0.00027 0.00000 0.00000 -0.00034 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.00010 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 79 20G+4 0.00000 -0.00002 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.01200 0.00000 0.00000 0.01545 + 82 2S 0.00000 -0.01947 0.00000 0.00000 -0.02515 + 83 3S 0.00000 -0.02207 0.00000 0.00000 -0.02858 + 84 4S 0.00000 -0.03001 0.00000 0.00000 -0.04045 + 85 5S 0.00000 0.00774 0.00000 0.00000 0.00643 + 86 6S 0.00000 -0.00172 0.00000 0.00000 -0.00285 + 87 7PX 0.00000 0.00000 0.02489 0.00000 0.00000 + 88 7PY 0.00148 0.00000 0.00000 -0.00180 0.00000 + 89 7PZ 0.00000 -0.02058 0.00000 0.00000 -0.02152 + 90 8PX 0.00000 0.00000 0.04830 0.00000 0.00000 + 91 8PY 0.00283 0.00000 0.00000 -0.00336 0.00000 + 92 8PZ 0.00000 -0.03851 0.00000 0.00000 -0.04023 + 93 9PX 0.00000 0.00000 0.06474 0.00000 0.00000 + 94 9PY -0.00336 0.00000 0.00000 -0.01698 0.00000 + 95 9PZ 0.00000 -0.04023 0.00000 0.00000 -0.03937 + 96 10PX 0.00000 0.00000 0.03792 0.00000 0.00000 + 97 10PY -0.01517 0.00000 0.00000 -0.03174 0.00000 + 98 10PZ 0.00000 -0.02191 0.00000 0.00000 -0.02331 + 99 11PX 0.00000 0.00000 0.00259 0.00000 0.00000 + 100 11PY 0.00026 0.00000 0.00000 0.00034 0.00000 + 101 11PZ 0.00000 -0.00181 0.00000 0.00000 -0.00204 + 102 12D 0 0.00000 -0.00131 0.00000 0.00000 -0.00139 + 103 12D+1 0.00000 0.00000 0.00118 0.00000 0.00000 + 104 12D-1 0.00083 0.00000 0.00000 0.00153 0.00000 + 105 12D+2 0.00000 -0.00030 0.00000 0.00000 -0.00023 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00360 0.00000 0.00000 -0.00380 + 108 13D+1 0.00000 0.00000 0.00484 0.00000 0.00000 + 109 13D-1 0.00255 0.00000 0.00000 0.00464 0.00000 + 110 13D+2 0.00000 -0.00053 0.00000 0.00000 -0.00023 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00486 0.00000 0.00000 -0.00373 + 113 14D+1 0.00000 0.00000 0.00570 0.00000 0.00000 + 114 14D-1 0.00724 0.00000 0.00000 0.01388 0.00000 + 115 14D+2 0.00000 -0.00109 0.00000 0.00000 0.00041 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00569 0.00000 0.00000 -0.00606 + 118 15D+1 0.00000 0.00000 0.00098 0.00000 0.00000 + 119 15D-1 -0.00524 0.00000 0.00000 -0.00717 0.00000 + 120 15D+2 0.00000 -0.00115 0.00000 0.00000 -0.00054 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00048 0.00000 0.00000 -0.00056 + 123 16F+1 0.00000 0.00000 0.00061 0.00000 0.00000 + 124 16F-1 0.00027 0.00000 0.00000 0.00039 0.00000 + 125 16F+2 0.00000 0.00001 0.00000 0.00000 -0.00004 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00007 0.00000 0.00000 + 128 16F-3 0.00002 0.00000 0.00000 0.00008 0.00000 + 129 17F 0 0.00000 -0.00182 0.00000 0.00000 -0.00203 + 130 17F+1 0.00000 0.00000 0.00177 0.00000 0.00000 + 131 17F-1 -0.00001 0.00000 0.00000 -0.00021 0.00000 + 132 17F+2 0.00000 0.00030 0.00000 0.00000 0.00023 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.00021 0.00000 0.00000 + 135 17F-3 0.00028 0.00000 0.00000 0.00065 0.00000 + 136 18F 0 0.00000 0.00029 0.00000 0.00000 0.00079 + 137 18F+1 0.00000 0.00000 0.00065 0.00000 0.00000 + 138 18F-1 -0.00050 0.00000 0.00000 -0.00056 0.00000 + 139 18F+2 0.00000 0.00209 0.00000 0.00000 0.00306 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.00016 0.00000 0.00000 + 142 18F-3 0.00139 0.00000 0.00000 0.00251 0.00000 + 143 19G 0 0.00000 -0.00045 0.00000 0.00000 -0.00050 + 144 19G+1 0.00000 0.00000 0.00035 0.00000 0.00000 + 145 19G-1 0.00003 0.00000 0.00000 -0.00004 0.00000 + 146 19G+2 0.00000 -0.00013 0.00000 0.00000 -0.00013 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 -0.00006 0.00000 0.00000 -0.00013 0.00000 + 150 19G+4 0.00000 -0.00005 0.00000 0.00000 -0.00007 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00044 0.00000 0.00000 -0.00044 + 153 20G+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 154 20G-1 0.00026 0.00000 0.00000 0.00032 0.00000 + 155 20G+2 0.00000 -0.00021 0.00000 0.00000 -0.00022 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00010 0.00000 0.00000 + 158 20G-3 0.00021 0.00000 0.00000 0.00032 0.00000 + 159 20G+4 0.00000 -0.00007 0.00000 0.00000 -0.00010 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.01192 0.00754 0.00000 0.01849 0.01105 + 162 2S 0.03063 0.01925 0.00000 0.04756 0.02807 + 163 3S 0.02139 0.01708 0.00000 0.03211 0.02364 + 164 4S -0.01374 -0.00212 0.00000 -0.02135 -0.00420 + 165 5S -0.00002 -0.00024 0.00000 0.00005 -0.00040 + 166 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 167 6PY -0.00052 -0.00060 0.00000 -0.00081 -0.00091 + 168 6PZ -0.00058 0.00006 0.00000 -0.00088 -0.00003 + 169 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 170 7PY -0.00181 -0.00169 0.00000 -0.00274 -0.00245 + 171 7PZ -0.00160 -0.00038 0.00000 -0.00243 -0.00069 + 172 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 173 8PY 0.00313 -0.00098 0.00000 0.00525 -0.00115 + 174 8PZ 0.00128 0.00224 0.00000 0.00221 0.00321 + 175 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 176 9PY 0.00392 -0.00169 0.00000 0.00619 -0.00201 + 177 9PZ 0.00076 0.00255 0.00000 0.00181 0.00335 + 178 10D 0 0.00001 -0.00009 0.00000 0.00002 -0.00012 + 179 10D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 180 10D-1 0.00022 0.00007 0.00000 0.00034 0.00012 + 181 10D+2 -0.00013 -0.00014 0.00000 -0.00020 -0.00020 + 182 10D-2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 183 11D 0 0.00005 -0.00006 0.00000 0.00006 -0.00010 + 184 11D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 185 11D-1 0.00045 0.00029 0.00000 0.00069 0.00041 + 186 11D+2 -0.00041 -0.00035 0.00000 -0.00061 -0.00048 + 187 11D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 188 12D 0 0.00080 0.00003 0.00000 0.00116 0.00004 + 189 12D+1 0.00000 0.00000 -0.00045 0.00000 0.00000 + 190 12D-1 0.00049 -0.00014 0.00000 0.00074 -0.00008 + 191 12D+2 -0.00009 -0.00072 0.00000 -0.00009 -0.00096 + 192 12D-2 0.00000 0.00000 -0.00019 0.00000 0.00000 + 193 13F 0 0.00005 0.00003 0.00000 0.00008 0.00005 + 194 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 195 13F-1 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 + 196 13F+2 0.00011 0.00006 0.00000 0.00017 0.00008 + 197 13F-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 199 13F-3 0.00009 0.00007 0.00000 0.00014 0.00008 + 200 14F 0 0.00004 -0.00012 0.00000 0.00008 -0.00013 + 201 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 202 14F-1 -0.00021 -0.00009 0.00000 -0.00032 -0.00016 + 203 14F+2 0.00023 0.00017 0.00000 0.00037 0.00027 + 204 14F-2 0.00000 0.00000 0.00010 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 206 14F-3 0.00022 0.00006 0.00000 0.00034 0.00011 + 207 4 H 1S -0.01192 0.00754 0.00000 -0.01849 0.01105 + 208 2S -0.03063 0.01925 0.00000 -0.04756 0.02807 + 209 3S -0.02139 0.01708 0.00000 -0.03211 0.02364 + 210 4S 0.01374 -0.00212 0.00000 0.02135 -0.00420 + 211 5S 0.00002 -0.00024 0.00000 -0.00005 -0.00040 + 212 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 213 6PY -0.00052 0.00060 0.00000 -0.00081 0.00091 + 214 6PZ 0.00058 0.00006 0.00000 0.00088 -0.00003 + 215 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 216 7PY -0.00181 0.00169 0.00000 -0.00274 0.00245 + 217 7PZ 0.00160 -0.00038 0.00000 0.00243 -0.00069 + 218 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 219 8PY 0.00313 0.00098 0.00000 0.00525 0.00115 + 220 8PZ -0.00128 0.00224 0.00000 -0.00221 0.00321 + 221 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 222 9PY 0.00392 0.00169 0.00000 0.00619 0.00201 + 223 9PZ -0.00076 0.00255 0.00000 -0.00181 0.00335 + 224 10D 0 -0.00001 -0.00009 0.00000 -0.00002 -0.00012 + 225 10D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 226 10D-1 0.00022 -0.00007 0.00000 0.00034 -0.00012 + 227 10D+2 0.00013 -0.00014 0.00000 0.00020 -0.00020 + 228 10D-2 0.00000 0.00000 0.00014 0.00000 0.00000 + 229 11D 0 -0.00005 -0.00006 0.00000 -0.00006 -0.00010 + 230 11D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 231 11D-1 0.00045 -0.00029 0.00000 0.00069 -0.00041 + 232 11D+2 0.00041 -0.00035 0.00000 0.00061 -0.00048 + 233 11D-2 0.00000 0.00000 0.00049 0.00000 0.00000 + 234 12D 0 -0.00080 0.00003 0.00000 -0.00116 0.00004 + 235 12D+1 0.00000 0.00000 -0.00045 0.00000 0.00000 + 236 12D-1 0.00049 0.00014 0.00000 0.00074 0.00008 + 237 12D+2 0.00009 -0.00072 0.00000 0.00009 -0.00096 + 238 12D-2 0.00000 0.00000 0.00019 0.00000 0.00000 + 239 13F 0 -0.00005 0.00003 0.00000 -0.00008 0.00005 + 240 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 241 13F-1 -0.00001 0.00004 0.00000 -0.00002 0.00004 + 242 13F+2 -0.00011 0.00006 0.00000 -0.00017 0.00008 + 243 13F-2 0.00000 0.00000 -0.00007 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 245 13F-3 0.00009 -0.00007 0.00000 0.00014 -0.00008 + 246 14F 0 -0.00004 -0.00012 0.00000 -0.00008 -0.00013 + 247 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 248 14F-1 -0.00021 0.00009 0.00000 -0.00032 0.00016 + 249 14F+2 -0.00023 0.00017 0.00000 -0.00037 0.00027 + 250 14F-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 252 14F-3 0.00022 -0.00006 0.00000 0.00034 -0.00011 + 253 5 H 1S -0.00070 0.00207 0.00000 -0.00304 0.00125 + 254 2S -0.00214 0.00559 0.00000 -0.00833 0.00356 + 255 3S 0.00523 0.00710 0.00000 0.00454 0.00574 + 256 4S 0.00101 0.00139 0.00000 0.00382 0.00211 + 257 5S -0.00047 0.00006 0.00000 -0.00072 0.00015 + 258 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 259 6PY 0.00003 -0.00011 0.00000 0.00013 -0.00003 + 260 6PZ 0.00004 -0.00025 0.00000 -0.00003 -0.00032 + 261 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 262 7PY -0.00025 -0.00051 0.00000 -0.00008 -0.00032 + 263 7PZ 0.00025 -0.00017 0.00000 0.00012 -0.00030 + 264 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 265 8PY -0.00256 -0.00087 0.00000 -0.00445 -0.00095 + 266 8PZ 0.00145 -0.00037 0.00000 0.00244 0.00015 + 267 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 268 9PY -0.00084 -0.00126 0.00000 -0.00194 -0.00124 + 269 9PZ 0.00387 -0.00171 0.00000 0.00609 -0.00184 + 270 10D 0 0.00001 -0.00006 0.00000 0.00001 -0.00006 + 271 10D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 272 10D-1 0.00000 0.00002 0.00000 0.00003 0.00004 + 273 10D+2 0.00001 -0.00005 0.00000 0.00003 -0.00003 + 274 10D-2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 275 11D 0 0.00007 0.00004 0.00000 0.00010 0.00008 + 276 11D+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 277 11D-1 -0.00001 -0.00012 0.00000 0.00007 -0.00009 + 278 11D+2 -0.00015 -0.00014 0.00000 -0.00017 -0.00011 + 279 11D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 280 12D 0 0.00041 0.00003 0.00000 0.00050 0.00004 + 281 12D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 282 12D-1 -0.00011 0.00043 0.00000 -0.00009 0.00060 + 283 12D+2 -0.00033 -0.00043 0.00000 -0.00049 -0.00044 + 284 12D-2 0.00000 0.00000 -0.00019 0.00000 0.00000 + 285 13F 0 0.00001 -0.00001 0.00000 0.00003 0.00000 + 286 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 287 13F-1 0.00001 -0.00004 0.00000 0.00001 -0.00005 + 288 13F+2 0.00000 -0.00004 0.00000 0.00002 -0.00004 + 289 13F-2 0.00000 0.00000 -0.00007 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 291 13F-3 0.00000 0.00004 0.00000 -0.00001 0.00005 + 292 14F 0 0.00012 0.00011 0.00000 0.00019 0.00012 + 293 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 294 14F-1 0.00002 0.00009 0.00000 0.00006 0.00017 + 295 14F+2 0.00004 0.00000 0.00000 0.00009 0.00005 + 296 14F-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 298 14F-3 -0.00002 -0.00004 0.00000 -0.00007 -0.00007 + 299 6 H 1S 0.00070 0.00207 0.00000 0.00304 0.00125 + 300 2S 0.00214 0.00559 0.00000 0.00833 0.00356 + 301 3S -0.00523 0.00710 0.00000 -0.00454 0.00574 + 302 4S -0.00101 0.00139 0.00000 -0.00382 0.00211 + 303 5S 0.00047 0.00006 0.00000 0.00072 0.00015 + 304 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 305 6PY 0.00003 0.00011 0.00000 0.00013 0.00003 + 306 6PZ -0.00004 -0.00025 0.00000 0.00003 -0.00032 + 307 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 308 7PY -0.00025 0.00051 0.00000 -0.00008 0.00032 + 309 7PZ -0.00025 -0.00017 0.00000 -0.00012 -0.00030 + 310 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 311 8PY -0.00256 0.00087 0.00000 -0.00445 0.00095 + 312 8PZ -0.00145 -0.00037 0.00000 -0.00244 0.00015 + 313 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 314 9PY -0.00084 0.00126 0.00000 -0.00194 0.00124 + 315 9PZ -0.00387 -0.00171 0.00000 -0.00609 -0.00184 + 316 10D 0 -0.00001 -0.00006 0.00000 -0.00001 -0.00006 + 317 10D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 318 10D-1 0.00000 -0.00002 0.00000 0.00003 -0.00004 + 319 10D+2 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 + 320 10D-2 0.00000 0.00000 0.00014 0.00000 0.00000 + 321 11D 0 -0.00007 0.00004 0.00000 -0.00010 0.00008 + 322 11D+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 323 11D-1 -0.00001 0.00012 0.00000 0.00007 0.00009 + 324 11D+2 0.00015 -0.00014 0.00000 0.00017 -0.00011 + 325 11D-2 0.00000 0.00000 0.00049 0.00000 0.00000 + 326 12D 0 -0.00041 0.00003 0.00000 -0.00050 0.00004 + 327 12D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 328 12D-1 -0.00011 -0.00043 0.00000 -0.00009 -0.00060 + 329 12D+2 0.00033 -0.00043 0.00000 0.00049 -0.00044 + 330 12D-2 0.00000 0.00000 0.00019 0.00000 0.00000 + 331 13F 0 -0.00001 -0.00001 0.00000 -0.00003 0.00000 + 332 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 333 13F-1 0.00001 0.00004 0.00000 0.00001 0.00005 + 334 13F+2 0.00000 -0.00004 0.00000 -0.00002 -0.00004 + 335 13F-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 337 13F-3 0.00000 -0.00004 0.00000 -0.00001 -0.00005 + 338 14F 0 -0.00012 0.00011 0.00000 -0.00019 0.00012 + 339 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 340 14F-1 0.00002 -0.00009 0.00000 0.00006 -0.00017 + 341 14F+2 -0.00004 0.00000 0.00000 -0.00009 0.00005 + 342 14F-2 0.00000 0.00000 0.00010 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 344 14F-3 -0.00002 0.00004 0.00000 -0.00007 0.00007 + 16 17 18 19 20 + 16 10PX 0.02221 + 17 10PY 0.00000 0.06232 + 18 10PZ 0.00000 0.00000 0.01785 + 19 11PX 0.00152 0.00000 0.00000 0.00010 + 20 11PY 0.00000 0.00037 0.00000 0.00000 0.00001 + 21 11PZ 0.00000 0.00000 0.00114 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.00078 0.00000 0.00000 + 23 12D+1 -0.00069 0.00000 0.00000 -0.00005 0.00000 + 24 12D-1 0.00000 0.00205 0.00000 0.00000 0.00001 + 25 12D+2 0.00000 0.00000 -0.00055 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.00213 0.00000 0.00000 + 28 13D+1 -0.00283 0.00000 0.00000 -0.00019 0.00000 + 29 13D-1 0.00000 0.00582 0.00000 0.00000 0.00002 + 30 13D+2 0.00000 0.00000 -0.00162 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.00535 0.00000 0.00000 + 33 14D+1 -0.00334 0.00000 0.00000 -0.00023 0.00000 + 34 14D-1 0.00000 0.02116 0.00000 0.00000 0.00011 + 35 14D+2 0.00000 0.00000 -0.00496 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.00436 0.00000 0.00000 + 38 15D+1 -0.00057 0.00000 0.00000 -0.00004 0.00000 + 39 15D-1 0.00000 0.00408 0.00000 0.00000 0.00007 + 40 15D+2 0.00000 0.00000 -0.00243 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00015 0.00000 0.00000 + 43 16F+1 0.00036 0.00000 0.00000 0.00002 0.00000 + 44 16F-1 0.00000 0.00009 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 -0.00021 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 -0.00036 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00076 0.00000 0.00000 + 50 17F+1 0.00104 0.00000 0.00000 0.00007 0.00000 + 51 17F-1 0.00000 0.00127 0.00000 0.00000 0.00001 + 52 17F+2 0.00000 0.00000 -0.00069 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 -0.00013 0.00000 0.00000 -0.00001 0.00000 + 55 17F-3 0.00000 -0.00162 0.00000 0.00000 -0.00001 + 56 18F 0 0.00000 0.00000 0.00006 0.00000 0.00000 + 57 18F+1 0.00038 0.00000 0.00000 0.00003 0.00000 + 58 18F-1 0.00000 -0.00122 0.00000 0.00000 -0.00001 + 59 18F+2 0.00000 0.00000 -0.00056 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 -0.00009 0.00000 0.00000 -0.00001 0.00000 + 62 18F-3 0.00000 -0.00296 0.00000 0.00000 -0.00001 + 63 19G 0 0.00000 0.00000 -0.00031 0.00000 0.00000 + 64 19G+1 -0.00020 0.00000 0.00000 -0.00001 0.00000 + 65 19G-1 0.00000 -0.00055 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 -0.00026 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.00031 0.00000 0.00000 + 73 20G+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 74 20G-1 0.00000 -0.00039 0.00000 0.00000 -0.00001 + 75 20G+2 0.00000 0.00000 -0.00016 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 -0.00006 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00008 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 -0.00001 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00453 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00783 0.00000 0.00000 + 83 3S 0.00000 0.00000 -0.00940 0.00000 0.00000 + 84 4S 0.00000 0.00000 -0.01106 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00870 0.00000 0.00000 + 86 6S 0.00000 0.00000 -0.00073 0.00000 0.00000 + 87 7PX 0.01458 0.00000 0.00000 0.00100 0.00000 + 88 7PY 0.00000 -0.00804 0.00000 0.00000 0.00014 + 89 7PZ 0.00000 0.00000 -0.01167 0.00000 0.00000 + 90 8PX 0.02829 0.00000 0.00000 0.00194 0.00000 + 91 8PY 0.00000 -0.01517 0.00000 0.00000 0.00026 + 92 8PZ 0.00000 0.00000 -0.02191 0.00000 0.00000 + 93 9PX 0.03792 0.00000 0.00000 0.00259 0.00000 + 94 9PY 0.00000 -0.03174 0.00000 0.00000 0.00034 + 95 9PZ 0.00000 0.00000 -0.02331 0.00000 0.00000 + 96 10PX 0.02221 0.00000 0.00000 0.00152 0.00000 + 97 10PY 0.00000 -0.03666 0.00000 0.00000 0.00013 + 98 10PZ 0.00000 0.00000 -0.01303 0.00000 0.00000 + 99 11PX 0.00152 0.00000 0.00000 0.00010 0.00000 + 100 11PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -0.00104 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.00068 0.00000 0.00000 + 103 12D+1 0.00069 0.00000 0.00000 0.00005 0.00000 + 104 12D-1 0.00000 0.00152 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 -0.00022 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.00185 0.00000 0.00000 + 108 13D+1 0.00283 0.00000 0.00000 0.00019 0.00000 + 109 13D-1 0.00000 0.00452 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -0.00050 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.00240 0.00000 0.00000 + 113 14D+1 0.00334 0.00000 0.00000 0.00023 0.00000 + 114 14D-1 0.00000 0.01448 0.00000 0.00000 -0.00002 + 115 14D+2 0.00000 0.00000 -0.00099 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.00330 0.00000 0.00000 + 118 15D+1 0.00057 0.00000 0.00000 0.00004 0.00000 + 119 15D-1 0.00000 -0.00365 0.00000 0.00000 -0.00007 + 120 15D+2 0.00000 0.00000 -0.00074 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.00023 0.00000 0.00000 + 123 16F+1 0.00036 0.00000 0.00000 0.00002 0.00000 + 124 16F-1 0.00000 0.00023 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00015 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.00090 0.00000 0.00000 + 130 17F+1 0.00104 0.00000 0.00000 0.00007 0.00000 + 131 17F-1 0.00000 -0.00046 0.00000 0.00000 0.00001 + 132 17F+2 0.00000 0.00000 0.00027 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 -0.00013 0.00000 0.00000 -0.00001 0.00000 + 135 17F-3 0.00000 0.00084 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00039 0.00000 0.00000 + 137 18F+1 0.00038 0.00000 0.00000 0.00003 0.00000 + 138 18F-1 0.00000 -0.00005 0.00000 0.00000 -0.00001 + 139 18F+2 0.00000 0.00000 0.00141 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 -0.00009 0.00000 0.00000 -0.00001 0.00000 + 142 18F-3 0.00000 0.00240 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.00026 0.00000 0.00000 + 144 19G+1 0.00020 0.00000 0.00000 0.00001 0.00000 + 145 19G-1 0.00000 -0.00017 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 -0.00008 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.00015 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 -0.00002 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.00023 0.00000 0.00000 + 153 20G+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 154 20G-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 -0.00013 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00006 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00023 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.00004 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.01349 0.00502 0.00000 0.00010 + 162 2S 0.00000 0.03477 0.01275 0.00000 0.00026 + 163 3S 0.00000 0.02167 0.01069 0.00000 0.00021 + 164 4S 0.00000 -0.01562 -0.00190 0.00000 -0.00011 + 165 5S 0.00000 0.00016 -0.00017 0.00000 0.00000 + 166 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 167 6PY 0.00000 -0.00059 -0.00041 0.00000 0.00000 + 168 6PZ 0.00000 -0.00062 0.00000 0.00000 -0.00001 + 169 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 170 7PY 0.00000 -0.00191 -0.00110 0.00000 -0.00002 + 171 7PZ 0.00000 -0.00168 -0.00030 0.00000 -0.00002 + 172 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 173 8PY 0.00000 0.00447 -0.00055 0.00000 0.00001 + 174 8PZ 0.00000 0.00198 0.00134 0.00000 0.00000 + 175 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 176 9PY 0.00000 0.00468 -0.00090 0.00000 0.00003 + 177 9PZ 0.00000 0.00235 0.00162 0.00000 -0.00001 + 178 10D 0 0.00000 0.00001 -0.00005 0.00000 0.00000 + 179 10D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00024 0.00005 0.00000 0.00000 + 181 10D+2 0.00000 -0.00014 -0.00009 0.00000 0.00000 + 182 10D-2 -0.00008 0.00000 0.00000 -0.00001 0.00000 + 183 11D 0 0.00000 0.00003 -0.00004 0.00000 0.00000 + 184 11D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 185 11D-1 0.00000 0.00049 0.00019 0.00000 0.00000 + 186 11D+2 0.00000 -0.00040 -0.00022 0.00000 0.00000 + 187 11D-2 -0.00029 0.00000 0.00000 -0.00002 0.00000 + 188 12D 0 0.00000 0.00072 0.00002 0.00000 0.00001 + 189 12D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 190 12D-1 0.00000 0.00050 -0.00009 0.00000 0.00000 + 191 12D+2 0.00000 0.00002 -0.00046 0.00000 0.00000 + 192 12D-2 -0.00011 0.00000 0.00000 -0.00001 0.00000 + 193 13F 0 0.00000 0.00006 0.00002 0.00000 0.00000 + 194 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 -0.00002 -0.00002 0.00000 0.00000 + 196 13F+2 0.00000 0.00012 0.00004 0.00000 0.00000 + 197 13F-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00010 0.00004 0.00000 0.00000 + 200 14F 0 0.00000 0.00009 -0.00006 0.00000 0.00000 + 201 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 202 14F-1 0.00000 -0.00024 -0.00005 0.00000 0.00000 + 203 14F+2 0.00000 0.00027 0.00012 0.00000 0.00000 + 204 14F-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00025 0.00004 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.01349 0.00502 0.00000 -0.00010 + 208 2S 0.00000 -0.03477 0.01275 0.00000 -0.00026 + 209 3S 0.00000 -0.02167 0.01069 0.00000 -0.00021 + 210 4S 0.00000 0.01562 -0.00190 0.00000 0.00011 + 211 5S 0.00000 -0.00016 -0.00017 0.00000 0.00000 + 212 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 213 6PY 0.00000 -0.00059 0.00041 0.00000 0.00000 + 214 6PZ 0.00000 0.00062 0.00000 0.00000 0.00001 + 215 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 -0.00191 0.00110 0.00000 -0.00002 + 217 7PZ 0.00000 0.00168 -0.00030 0.00000 0.00002 + 218 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 219 8PY 0.00000 0.00447 0.00055 0.00000 0.00001 + 220 8PZ 0.00000 -0.00198 0.00134 0.00000 0.00000 + 221 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 222 9PY 0.00000 0.00468 0.00090 0.00000 0.00003 + 223 9PZ 0.00000 -0.00235 0.00162 0.00000 0.00001 + 224 10D 0 0.00000 -0.00001 -0.00005 0.00000 0.00000 + 225 10D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00024 -0.00005 0.00000 0.00000 + 227 10D+2 0.00000 0.00014 -0.00009 0.00000 0.00000 + 228 10D-2 0.00008 0.00000 0.00000 0.00001 0.00000 + 229 11D 0 0.00000 -0.00003 -0.00004 0.00000 0.00000 + 230 11D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 231 11D-1 0.00000 0.00049 -0.00019 0.00000 0.00000 + 232 11D+2 0.00000 0.00040 -0.00022 0.00000 0.00000 + 233 11D-2 0.00029 0.00000 0.00000 0.00002 0.00000 + 234 12D 0 0.00000 -0.00072 0.00002 0.00000 -0.00001 + 235 12D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 236 12D-1 0.00000 0.00050 0.00009 0.00000 0.00000 + 237 12D+2 0.00000 -0.00002 -0.00046 0.00000 0.00000 + 238 12D-2 0.00011 0.00000 0.00000 0.00001 0.00000 + 239 13F 0 0.00000 -0.00006 0.00002 0.00000 0.00000 + 240 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00002 0.00002 0.00000 0.00000 + 242 13F+2 0.00000 -0.00012 0.00004 0.00000 0.00000 + 243 13F-2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00010 -0.00004 0.00000 0.00000 + 246 14F 0 0.00000 -0.00009 -0.00006 0.00000 0.00000 + 247 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 248 14F-1 0.00000 -0.00024 0.00005 0.00000 0.00000 + 249 14F+2 0.00000 -0.00027 0.00012 0.00000 0.00000 + 250 14F-2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00025 -0.00004 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00543 0.00173 0.00000 0.00005 + 254 2S 0.00000 -0.01432 0.00453 0.00000 0.00014 + 255 3S 0.00000 -0.00255 0.00469 0.00000 0.00015 + 256 4S 0.00000 0.00648 0.00021 0.00000 -0.00006 + 257 5S 0.00000 -0.00052 0.00001 0.00000 0.00000 + 258 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 259 6PY 0.00000 0.00024 -0.00012 0.00000 0.00000 + 260 6PZ 0.00000 -0.00018 -0.00011 0.00000 0.00000 + 261 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 262 7PY 0.00000 0.00043 -0.00039 0.00000 -0.00001 + 263 7PZ 0.00000 -0.00035 -0.00004 0.00000 0.00001 + 264 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 265 8PY 0.00000 -0.00405 -0.00048 0.00000 -0.00001 + 266 8PZ 0.00000 0.00210 -0.00021 0.00000 0.00001 + 267 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 268 9PY 0.00000 -0.00246 -0.00064 0.00000 0.00001 + 269 9PZ 0.00000 0.00458 -0.00111 0.00000 0.00003 + 270 10D 0 0.00000 0.00001 -0.00004 0.00000 0.00000 + 271 10D+1 0.00006 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00008 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00006 -0.00003 0.00000 0.00000 + 274 10D-2 -0.00008 0.00000 0.00000 -0.00001 0.00000 + 275 11D 0 0.00000 0.00006 0.00003 0.00000 0.00000 + 276 11D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 277 11D-1 0.00000 0.00017 -0.00008 0.00000 0.00000 + 278 11D+2 0.00000 -0.00001 -0.00009 0.00000 0.00000 + 279 11D-2 -0.00029 0.00000 0.00000 -0.00002 0.00000 + 280 12D 0 0.00000 0.00014 0.00002 0.00000 0.00001 + 281 12D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 282 12D-1 0.00000 0.00007 0.00026 0.00000 0.00000 + 283 12D+2 0.00000 -0.00033 -0.00028 0.00000 0.00000 + 284 12D-2 -0.00011 0.00000 0.00000 -0.00001 0.00000 + 285 13F 0 0.00000 0.00003 -0.00001 0.00000 0.00000 + 286 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 -0.00002 0.00000 0.00000 + 288 13F+2 0.00000 0.00005 -0.00002 0.00000 0.00000 + 289 13F-2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00003 0.00003 0.00000 0.00000 + 292 14F 0 0.00000 0.00015 0.00006 0.00000 0.00000 + 293 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 294 14F-1 0.00000 0.00010 0.00006 0.00000 0.00000 + 295 14F+2 0.00000 0.00013 -0.00001 0.00000 0.00000 + 296 14F-2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00011 -0.00002 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00543 0.00173 0.00000 -0.00005 + 300 2S 0.00000 0.01432 0.00453 0.00000 -0.00014 + 301 3S 0.00000 0.00255 0.00469 0.00000 -0.00015 + 302 4S 0.00000 -0.00648 0.00021 0.00000 0.00006 + 303 5S 0.00000 0.00052 0.00001 0.00000 0.00000 + 304 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 305 6PY 0.00000 0.00024 0.00012 0.00000 0.00000 + 306 6PZ 0.00000 0.00018 -0.00011 0.00000 0.00000 + 307 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 308 7PY 0.00000 0.00043 0.00039 0.00000 -0.00001 + 309 7PZ 0.00000 0.00035 -0.00004 0.00000 -0.00001 + 310 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 311 8PY 0.00000 -0.00405 0.00048 0.00000 -0.00001 + 312 8PZ 0.00000 -0.00210 -0.00021 0.00000 -0.00001 + 313 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 314 9PY 0.00000 -0.00246 0.00064 0.00000 0.00001 + 315 9PZ 0.00000 -0.00458 -0.00111 0.00000 -0.00003 + 316 10D 0 0.00000 -0.00001 -0.00004 0.00000 0.00000 + 317 10D+1 0.00006 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00008 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 -0.00006 -0.00003 0.00000 0.00000 + 320 10D-2 0.00008 0.00000 0.00000 0.00001 0.00000 + 321 11D 0 0.00000 -0.00006 0.00003 0.00000 0.00000 + 322 11D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 323 11D-1 0.00000 0.00017 0.00008 0.00000 0.00000 + 324 11D+2 0.00000 0.00001 -0.00009 0.00000 0.00000 + 325 11D-2 0.00029 0.00000 0.00000 0.00002 0.00000 + 326 12D 0 0.00000 -0.00014 0.00002 0.00000 -0.00001 + 327 12D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 328 12D-1 0.00000 0.00007 -0.00026 0.00000 0.00000 + 329 12D+2 0.00000 0.00033 -0.00028 0.00000 0.00000 + 330 12D-2 0.00011 0.00000 0.00000 0.00001 0.00000 + 331 13F 0 0.00000 -0.00003 -0.00001 0.00000 0.00000 + 332 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00001 0.00002 0.00000 0.00000 + 334 13F+2 0.00000 -0.00005 -0.00002 0.00000 0.00000 + 335 13F-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 338 14F 0 0.00000 -0.00015 0.00006 0.00000 0.00000 + 339 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 340 14F-1 0.00000 0.00010 -0.00006 0.00000 0.00000 + 341 14F+2 0.00000 -0.00013 -0.00001 0.00000 0.00000 + 342 14F-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.00011 0.00002 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00008 + 22 12D 0 -0.00006 0.00005 + 23 12D+1 0.00000 0.00000 0.00002 + 24 12D-1 0.00000 0.00000 0.00000 0.00007 + 25 12D+2 -0.00003 0.00001 0.00000 0.00000 0.00002 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00016 0.00015 0.00000 0.00000 0.00004 + 28 13D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00020 0.00000 + 30 13D+2 -0.00008 0.00003 0.00000 0.00000 0.00008 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00033 0.00030 0.00000 0.00000 0.00016 + 33 14D+1 0.00000 0.00000 0.00010 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00071 0.00000 + 35 14D+2 -0.00023 0.00012 0.00000 0.00000 0.00023 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00029 0.00021 0.00000 0.00000 0.00013 + 38 15D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 40 15D+2 -0.00013 0.00008 0.00000 0.00000 0.00010 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00002 -0.00002 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 -0.00001 0.00000 0.00000 0.00000 0.00001 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 49 17F 0 0.00007 -0.00007 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 52 17F+2 -0.00003 0.00001 0.00000 0.00000 0.00003 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.00005 0.00000 + 56 18F 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 59 18F+2 -0.00005 0.00001 0.00000 0.00000 0.00001 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.00010 0.00000 + 63 19G 0 -0.00002 0.00002 0.00000 0.00000 0.00001 + 64 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 66 19G+2 -0.00001 0.00001 0.00000 0.00000 0.00001 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00002 0.00002 0.00000 0.00000 0.00001 + 73 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 75 20G+2 -0.00001 0.00001 0.00000 0.00000 0.00001 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00017 -0.00049 0.00000 0.00000 -0.00013 + 82 2S -0.00041 0.00082 0.00000 0.00000 0.00020 + 83 3S -0.00057 0.00094 0.00000 0.00000 0.00023 + 84 4S -0.00058 0.00141 0.00000 0.00000 0.00029 + 85 5S 0.00072 0.00013 0.00000 0.00000 -0.00022 + 86 6S -0.00001 0.00006 0.00000 0.00000 0.00004 + 87 7PX 0.00000 0.00000 -0.00045 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00044 0.00000 + 89 7PZ -0.00096 0.00070 0.00000 0.00000 0.00016 + 90 8PX 0.00000 0.00000 -0.00088 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00083 0.00000 + 92 8PZ -0.00181 0.00131 0.00000 0.00000 0.00030 + 93 9PX 0.00000 0.00000 -0.00118 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00153 0.00000 + 95 9PZ -0.00204 0.00139 0.00000 0.00000 0.00023 + 96 10PX 0.00000 0.00000 -0.00069 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00152 0.00000 + 98 10PZ -0.00104 0.00068 0.00000 0.00000 0.00022 + 99 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00008 0.00006 0.00000 0.00000 0.00002 + 102 12D 0 -0.00006 0.00005 0.00000 0.00000 0.00001 + 103 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 105 12D+2 -0.00002 0.00001 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00015 0.00014 0.00000 0.00000 0.00002 + 108 13D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00017 0.00000 + 110 13D+2 -0.00005 0.00001 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00027 0.00023 0.00000 0.00000 -0.00004 + 113 14D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00058 0.00000 + 115 14D+2 -0.00015 0.00004 0.00000 0.00000 -0.00004 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00026 0.00018 0.00000 0.00000 0.00005 + 118 15D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 120 15D+2 -0.00009 0.00005 0.00000 0.00000 -0.00001 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00002 0.00002 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 125 16F+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 129 17F 0 -0.00007 0.00007 0.00000 0.00000 0.00001 + 130 17F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 132 17F+2 0.00002 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00004 0.00000 + 136 18F 0 0.00000 0.00002 0.00000 0.00000 -0.00003 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 139 18F+2 0.00007 -0.00003 0.00000 0.00000 -0.00007 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00009 0.00000 + 143 19G 0 -0.00002 0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 146 19G+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00002 0.00002 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 -0.00001 0.00001 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00025 -0.00011 0.00000 0.00042 -0.00023 + 162 2S 0.00063 -0.00028 0.00000 0.00110 -0.00058 + 163 3S 0.00058 -0.00034 0.00000 0.00063 -0.00043 + 164 4S -0.00005 -0.00004 0.00000 -0.00049 0.00014 + 165 5S -0.00001 0.00000 0.00000 0.00001 0.00001 + 166 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 167 6PY -0.00002 0.00001 0.00000 -0.00002 0.00002 + 168 6PZ 0.00000 -0.00001 0.00000 -0.00002 0.00001 + 169 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 170 7PY -0.00006 0.00003 0.00000 -0.00006 0.00005 + 171 7PZ -0.00001 0.00000 0.00000 -0.00005 0.00002 + 172 8PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 173 8PY -0.00004 0.00003 0.00000 0.00016 0.00001 + 174 8PZ 0.00007 -0.00005 0.00000 0.00007 -0.00006 + 175 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 176 9PY -0.00006 0.00006 0.00000 0.00015 0.00002 + 177 9PZ 0.00010 -0.00005 0.00000 0.00010 -0.00006 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00001 -0.00001 0.00000 0.00002 -0.00001 + 186 11D+2 -0.00001 0.00001 0.00000 -0.00001 0.00001 + 187 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 -0.00001 0.00001 0.00000 0.00001 0.00000 + 191 12D+2 -0.00003 0.00001 0.00000 0.00000 0.00002 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00001 -0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 207 4 H 1S 0.00025 -0.00011 0.00000 -0.00042 -0.00023 + 208 2S 0.00063 -0.00028 0.00000 -0.00110 -0.00058 + 209 3S 0.00058 -0.00034 0.00000 -0.00063 -0.00043 + 210 4S -0.00005 -0.00004 0.00000 0.00049 0.00014 + 211 5S -0.00001 0.00000 0.00000 -0.00001 0.00001 + 212 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 213 6PY 0.00002 -0.00001 0.00000 -0.00002 -0.00002 + 214 6PZ 0.00000 -0.00001 0.00000 0.00002 0.00001 + 215 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 216 7PY 0.00006 -0.00003 0.00000 -0.00006 -0.00005 + 217 7PZ -0.00001 0.00000 0.00000 0.00005 0.00002 + 218 8PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 219 8PY 0.00004 -0.00003 0.00000 0.00016 -0.00001 + 220 8PZ 0.00007 -0.00005 0.00000 -0.00007 -0.00006 + 221 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 222 9PY 0.00006 -0.00006 0.00000 0.00015 -0.00002 + 223 9PZ 0.00010 -0.00005 0.00000 -0.00010 -0.00006 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 231 11D-1 -0.00001 0.00001 0.00000 0.00002 0.00001 + 232 11D+2 -0.00001 0.00001 0.00000 0.00001 0.00001 + 233 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00001 -0.00001 0.00000 0.00001 0.00000 + 237 12D+2 -0.00003 0.00001 0.00000 0.00000 0.00002 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 253 5 H 1S 0.00018 -0.00004 0.00000 -0.00026 -0.00001 + 254 2S 0.00046 -0.00011 0.00000 -0.00068 -0.00002 + 255 3S 0.00046 -0.00021 0.00000 -0.00024 -0.00002 + 256 4S 0.00000 -0.00009 0.00000 0.00031 -0.00001 + 257 5S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 258 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 259 6PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 260 6PZ -0.00001 0.00001 0.00000 -0.00001 0.00000 + 261 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 262 7PY -0.00004 0.00001 0.00000 0.00003 0.00000 + 263 7PZ 0.00000 0.00001 0.00000 -0.00002 0.00000 + 264 8PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 265 8PY -0.00004 0.00003 0.00000 -0.00015 0.00001 + 266 8PZ -0.00004 0.00003 0.00000 0.00008 -0.00002 + 267 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 268 9PY -0.00006 0.00005 0.00000 -0.00011 0.00000 + 269 9PZ -0.00009 0.00004 0.00000 0.00015 0.00002 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 277 11D-1 -0.00001 0.00000 0.00000 0.00001 0.00000 + 278 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 282 12D-1 0.00001 -0.00001 0.00000 0.00001 -0.00001 + 283 12D+2 -0.00002 0.00001 0.00000 -0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00018 -0.00004 0.00000 0.00026 -0.00001 + 300 2S 0.00046 -0.00011 0.00000 0.00068 -0.00002 + 301 3S 0.00046 -0.00021 0.00000 0.00024 -0.00002 + 302 4S 0.00000 -0.00009 0.00000 -0.00031 -0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00002 0.00000 + 304 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 305 6PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 306 6PZ -0.00001 0.00001 0.00000 0.00001 0.00000 + 307 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 308 7PY 0.00004 -0.00001 0.00000 0.00003 0.00000 + 309 7PZ 0.00000 0.00001 0.00000 0.00002 0.00000 + 310 8PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 311 8PY 0.00004 -0.00003 0.00000 -0.00015 -0.00001 + 312 8PZ -0.00004 0.00003 0.00000 -0.00008 -0.00002 + 313 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 314 9PY 0.00006 -0.00005 0.00000 -0.00011 0.00000 + 315 9PZ -0.00009 0.00004 0.00000 -0.00015 0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 323 11D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 324 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 328 12D-1 -0.00001 0.00001 0.00000 0.00001 0.00001 + 329 12D+2 -0.00002 0.00001 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00042 + 28 13D+1 0.00000 0.00000 0.00036 + 29 13D-1 0.00000 0.00000 0.00000 0.00057 + 30 13D+2 0.00000 0.00008 0.00000 0.00000 0.00026 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00083 0.00000 0.00000 0.00046 + 33 14D+1 0.00000 0.00000 0.00043 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00203 0.00000 + 35 14D+2 0.00000 0.00032 0.00000 0.00000 0.00078 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00057 0.00000 0.00000 0.00036 + 38 15D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00022 0.00000 + 40 15D+2 0.00000 0.00022 0.00000 0.00000 0.00032 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00002 + 43 16F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00004 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 -0.00003 0.00000 + 49 17F 0 0.00000 -0.00020 0.00000 0.00000 0.00002 + 50 17F+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00011 0.00000 + 52 17F+2 0.00000 0.00003 0.00000 0.00000 0.00011 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.00015 0.00000 + 56 18F 0 0.00000 -0.00010 0.00000 0.00000 0.00003 + 57 18F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00009 0.00000 + 59 18F+2 0.00000 0.00002 0.00000 0.00000 0.00002 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.00029 0.00000 + 63 19G 0 0.00000 0.00004 0.00000 0.00000 0.00002 + 64 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 66 19G+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00005 0.00000 0.00000 0.00002 + 73 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 75 20G+2 0.00000 0.00002 0.00000 0.00000 0.00002 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00175 0.00000 0.00000 -0.00010 + 82 2S 0.00000 0.00259 0.00000 0.00000 0.00028 + 83 3S 0.00000 0.00269 0.00000 0.00000 0.00045 + 84 4S 0.00000 0.00410 0.00000 0.00000 0.00047 + 85 5S 0.00000 0.00051 0.00000 0.00000 -0.00083 + 86 6S 0.00000 0.00017 0.00000 0.00000 0.00013 + 87 7PX 0.00000 0.00000 -0.00186 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00135 0.00000 + 89 7PZ 0.00000 0.00194 0.00000 0.00000 0.00028 + 90 8PX 0.00000 0.00000 -0.00361 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00255 0.00000 + 92 8PZ 0.00000 0.00360 0.00000 0.00000 0.00053 + 93 9PX 0.00000 0.00000 -0.00484 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00464 0.00000 + 95 9PZ 0.00000 0.00380 0.00000 0.00000 0.00023 + 96 10PX 0.00000 0.00000 -0.00283 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00452 0.00000 + 98 10PZ 0.00000 0.00185 0.00000 0.00000 0.00050 + 99 11PX 0.00000 0.00000 -0.00019 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00015 0.00000 0.00000 0.00005 + 102 12D 0 0.00000 0.00014 0.00000 0.00000 0.00001 + 103 12D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00017 0.00000 + 105 12D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00040 0.00000 0.00000 0.00001 + 108 13D+1 0.00000 0.00000 -0.00036 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00051 0.00000 + 110 13D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00065 0.00000 0.00000 -0.00023 + 113 14D+1 0.00000 0.00000 -0.00043 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00169 0.00000 + 115 14D+2 0.00000 0.00008 0.00000 0.00000 -0.00014 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00051 0.00000 0.00000 0.00011 + 118 15D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00017 0.00000 + 120 15D+2 0.00000 0.00012 0.00000 0.00000 -0.00007 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 125 16F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 129 17F 0 0.00000 0.00020 0.00000 0.00000 0.00001 + 130 17F+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00011 0.00000 + 136 18F 0 0.00000 0.00008 0.00000 0.00000 -0.00013 + 137 18F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 139 18F+2 0.00000 -0.00007 0.00000 0.00000 -0.00022 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00027 0.00000 + 143 19G 0 0.00000 0.00004 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 146 19G+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 150 19G+4 0.00000 0.00001 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00002 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 159 20G+4 0.00000 0.00001 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00028 0.00000 0.00119 -0.00077 + 162 2S 0.00000 -0.00074 0.00000 0.00308 -0.00193 + 163 3S 0.00000 -0.00092 0.00000 0.00175 -0.00138 + 164 4S 0.00000 -0.00014 0.00000 -0.00139 0.00050 + 165 5S 0.00000 0.00000 0.00000 0.00003 0.00003 + 166 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00002 0.00000 -0.00005 0.00007 + 168 6PZ 0.00000 -0.00002 0.00000 -0.00005 0.00002 + 169 7PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 170 7PY 0.00000 0.00007 0.00000 -0.00016 0.00016 + 171 7PZ 0.00000 -0.00001 0.00000 -0.00014 0.00007 + 172 8PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 173 8PY 0.00000 0.00009 0.00000 0.00046 0.00003 + 174 8PZ 0.00000 -0.00014 0.00000 0.00021 -0.00018 + 175 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 176 9PY 0.00000 0.00016 0.00000 0.00043 0.00005 + 177 9PZ 0.00000 -0.00014 0.00000 0.00031 -0.00018 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00002 -0.00001 + 181 10D+2 0.00000 0.00001 0.00000 -0.00001 0.00001 + 182 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 184 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 185 11D-1 0.00000 -0.00001 0.00000 0.00004 -0.00003 + 186 11D+2 0.00000 0.00002 0.00000 -0.00003 0.00003 + 187 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 189 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 190 12D-1 0.00000 0.00002 0.00000 0.00004 -0.00001 + 191 12D+2 0.00000 0.00004 0.00000 0.00001 0.00005 + 192 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 197 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 200 14F 0 0.00000 0.00001 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00002 0.00001 + 203 14F+2 0.00000 0.00000 0.00000 0.00002 -0.00002 + 204 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00002 -0.00001 + 207 4 H 1S 0.00000 -0.00028 0.00000 -0.00119 -0.00077 + 208 2S 0.00000 -0.00074 0.00000 -0.00308 -0.00193 + 209 3S 0.00000 -0.00092 0.00000 -0.00175 -0.00138 + 210 4S 0.00000 -0.00014 0.00000 0.00139 0.00050 + 211 5S 0.00000 0.00000 0.00000 -0.00003 0.00003 + 212 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 213 6PY 0.00000 -0.00002 0.00000 -0.00005 -0.00007 + 214 6PZ 0.00000 -0.00002 0.00000 0.00005 0.00002 + 215 7PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 216 7PY 0.00000 -0.00007 0.00000 -0.00016 -0.00016 + 217 7PZ 0.00000 -0.00001 0.00000 0.00014 0.00007 + 218 8PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 219 8PY 0.00000 -0.00009 0.00000 0.00046 -0.00003 + 220 8PZ 0.00000 -0.00014 0.00000 -0.00021 -0.00018 + 221 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 222 9PY 0.00000 -0.00016 0.00000 0.00043 -0.00005 + 223 9PZ 0.00000 -0.00014 0.00000 -0.00031 -0.00018 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00002 0.00001 + 227 10D+2 0.00000 0.00001 0.00000 0.00001 0.00001 + 228 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 230 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 231 11D-1 0.00000 0.00001 0.00000 0.00004 0.00003 + 232 11D+2 0.00000 0.00002 0.00000 0.00003 0.00003 + 233 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 + 235 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 236 12D-1 0.00000 -0.00002 0.00000 0.00004 0.00001 + 237 12D+2 0.00000 0.00004 0.00000 -0.00001 0.00005 + 238 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 243 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 246 14F 0 0.00000 0.00001 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 249 14F+2 0.00000 0.00000 0.00000 -0.00002 -0.00002 + 250 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00002 0.00001 + 253 5 H 1S 0.00000 -0.00008 0.00000 -0.00078 -0.00001 + 254 2S 0.00000 -0.00025 0.00000 -0.00205 -0.00003 + 255 3S 0.00000 -0.00057 0.00000 -0.00078 0.00002 + 256 4S 0.00000 -0.00027 0.00000 0.00092 0.00001 + 257 5S 0.00000 -0.00001 0.00000 -0.00004 -0.00001 + 258 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 260 6PZ 0.00000 0.00003 0.00000 -0.00003 0.00001 + 261 7PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 262 7PY 0.00000 0.00003 0.00000 0.00008 0.00000 + 263 7PZ 0.00000 0.00003 0.00000 -0.00007 0.00001 + 264 8PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 265 8PY 0.00000 0.00008 0.00000 -0.00043 0.00001 + 266 8PZ 0.00000 0.00007 0.00000 0.00022 -0.00008 + 267 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 268 9PY 0.00000 0.00015 0.00000 -0.00032 -0.00001 + 269 9PZ 0.00000 0.00011 0.00000 0.00042 0.00006 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 276 11D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 277 11D-1 0.00000 0.00001 0.00000 0.00003 0.00000 + 278 11D+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 279 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 281 12D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 282 12D-1 0.00000 -0.00003 0.00000 0.00002 -0.00003 + 283 12D+2 0.00000 0.00003 0.00000 -0.00003 0.00001 + 284 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 292 14F 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00001 -0.00001 + 295 14F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 296 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00001 0.00000 -0.00001 0.00000 + 299 6 H 1S 0.00000 -0.00008 0.00000 0.00078 -0.00001 + 300 2S 0.00000 -0.00025 0.00000 0.00205 -0.00003 + 301 3S 0.00000 -0.00057 0.00000 0.00078 0.00002 + 302 4S 0.00000 -0.00027 0.00000 -0.00092 0.00001 + 303 5S 0.00000 -0.00001 0.00000 0.00004 -0.00001 + 304 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 306 6PZ 0.00000 0.00003 0.00000 0.00003 0.00001 + 307 7PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 308 7PY 0.00000 -0.00003 0.00000 0.00008 0.00000 + 309 7PZ 0.00000 0.00003 0.00000 0.00007 0.00001 + 310 8PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 311 8PY 0.00000 -0.00008 0.00000 -0.00043 -0.00001 + 312 8PZ 0.00000 0.00007 0.00000 -0.00022 -0.00008 + 313 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 314 9PY 0.00000 -0.00015 0.00000 -0.00032 0.00001 + 315 9PZ 0.00000 0.00011 0.00000 -0.00042 0.00006 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 320 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 322 11D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 323 11D-1 0.00000 -0.00001 0.00000 0.00003 0.00000 + 324 11D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 325 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 327 12D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 328 12D-1 0.00000 0.00003 0.00000 0.00002 0.00003 + 329 12D+2 0.00000 0.00003 0.00000 0.00003 0.00001 + 330 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 335 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 338 14F 0 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 339 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00001 0.00001 + 341 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 342 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00228 + 33 14D+1 0.00000 0.00000 0.00050 + 34 14D-1 0.00000 0.00000 0.00000 0.00729 + 35 14D+2 0.00000 0.00167 0.00000 0.00000 0.00243 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00136 0.00000 0.00000 0.00112 + 38 15D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00108 0.00000 + 40 15D+2 0.00000 0.00087 0.00000 0.00000 0.00104 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00007 0.00000 0.00000 0.00003 + 43 16F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 45 16F+2 0.00000 0.00006 0.00000 0.00000 0.00011 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 -0.00012 0.00000 + 49 17F 0 0.00000 -0.00032 0.00000 0.00000 0.00001 + 50 17F+1 0.00000 0.00000 -0.00016 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00042 0.00000 + 52 17F+2 0.00000 0.00017 0.00000 0.00000 0.00032 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.00054 0.00000 + 56 18F 0 0.00000 -0.00028 0.00000 0.00000 -0.00002 + 57 18F+1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00038 0.00000 + 59 18F+2 0.00000 -0.00015 0.00000 0.00000 -0.00006 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.00104 0.00000 + 63 19G 0 0.00000 0.00009 0.00000 0.00000 0.00007 + 64 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00018 0.00000 + 66 19G+2 0.00000 0.00004 0.00000 0.00000 0.00005 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.00009 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00012 0.00000 0.00000 0.00007 + 73 20G+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 75 20G+2 0.00000 0.00005 0.00000 0.00000 0.00005 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00525 0.00000 0.00000 -0.00186 + 82 2S 0.00000 0.00756 0.00000 0.00000 0.00298 + 83 3S 0.00000 0.00768 0.00000 0.00000 0.00339 + 84 4S 0.00000 0.01263 0.00000 0.00000 0.00524 + 85 5S 0.00000 0.00359 0.00000 0.00000 -0.00006 + 86 6S 0.00000 0.00083 0.00000 0.00000 0.00065 + 87 7PX 0.00000 0.00000 -0.00219 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00384 0.00000 + 89 7PZ 0.00000 0.00264 0.00000 0.00000 0.00059 + 90 8PX 0.00000 0.00000 -0.00426 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00724 0.00000 + 92 8PZ 0.00000 0.00486 0.00000 0.00000 0.00109 + 93 9PX 0.00000 0.00000 -0.00570 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.01388 0.00000 + 95 9PZ 0.00000 0.00373 0.00000 0.00000 -0.00041 + 96 10PX 0.00000 0.00000 -0.00334 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.01448 0.00000 + 98 10PZ 0.00000 0.00240 0.00000 0.00000 0.00099 + 99 11PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 101 11PZ 0.00000 0.00027 0.00000 0.00000 0.00015 + 102 12D 0 0.00000 0.00023 0.00000 0.00000 0.00004 + 103 12D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00058 0.00000 + 105 12D+2 0.00000 -0.00004 0.00000 0.00000 -0.00004 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00065 0.00000 0.00000 0.00008 + 108 13D+1 0.00000 0.00000 -0.00043 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00169 0.00000 + 110 13D+2 0.00000 -0.00023 0.00000 0.00000 -0.00014 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00046 0.00000 0.00000 -0.00077 + 113 14D+1 0.00000 0.00000 -0.00050 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00555 0.00000 + 115 14D+2 0.00000 -0.00077 0.00000 0.00000 -0.00085 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00071 0.00000 0.00000 0.00024 + 118 15D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00093 0.00000 + 120 15D+2 0.00000 -0.00017 0.00000 0.00000 -0.00036 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00012 0.00000 0.00000 0.00004 + 123 16F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 125 16F+2 0.00000 0.00005 0.00000 0.00000 0.00002 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00006 0.00000 + 129 17F 0 0.00000 0.00040 0.00000 0.00000 0.00010 + 130 17F+1 0.00000 0.00000 -0.00016 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00021 0.00000 + 132 17F+2 0.00000 0.00008 0.00000 0.00000 0.00002 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00034 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00035 + 137 18F+1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 139 18F+2 0.00000 -0.00037 0.00000 0.00000 -0.00064 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00089 0.00000 + 143 19G 0 0.00000 0.00007 0.00000 0.00000 0.00003 + 144 19G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 146 19G+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00006 0.00000 + 150 19G+4 0.00000 0.00002 0.00000 0.00000 0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 155 20G+2 0.00000 0.00002 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00007 0.00000 + 159 20G+4 0.00000 0.00002 0.00000 0.00000 0.00002 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00144 0.00000 0.00446 -0.00231 + 162 2S 0.00000 -0.00368 0.00000 0.01150 -0.00579 + 163 3S 0.00000 -0.00338 0.00000 0.00685 -0.00423 + 164 4S 0.00000 0.00035 0.00000 -0.00517 0.00142 + 165 5S 0.00000 0.00006 0.00000 0.00008 0.00011 + 166 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00011 0.00000 -0.00020 0.00020 + 168 6PZ 0.00000 -0.00001 0.00000 -0.00020 0.00006 + 169 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 170 7PY 0.00000 0.00033 0.00000 -0.00061 0.00049 + 171 7PZ 0.00000 0.00008 0.00000 -0.00054 0.00020 + 172 8PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 173 8PY 0.00000 0.00018 0.00000 0.00159 0.00010 + 174 8PZ 0.00000 -0.00054 0.00000 0.00072 -0.00061 + 175 9PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 176 9PY 0.00000 0.00036 0.00000 0.00157 0.00019 + 177 9PZ 0.00000 -0.00042 0.00000 0.00096 -0.00053 + 178 10D 0 0.00000 0.00002 0.00000 0.00000 0.00002 + 179 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 180 10D-1 0.00000 -0.00001 0.00000 0.00008 -0.00003 + 181 10D+2 0.00000 0.00003 0.00000 -0.00005 0.00004 + 182 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 183 11D 0 0.00000 0.00002 0.00000 0.00001 0.00002 + 184 11D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 185 11D-1 0.00000 -0.00006 0.00000 0.00016 -0.00008 + 186 11D+2 0.00000 0.00007 0.00000 -0.00012 0.00009 + 187 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00022 -0.00001 + 189 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 190 12D-1 0.00000 -0.00001 0.00000 0.00016 -0.00004 + 191 12D+2 0.00000 0.00013 0.00000 0.00002 0.00016 + 192 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 193 13F 0 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00000 -0.00001 0.00000 + 196 13F+2 0.00000 -0.00001 0.00000 0.00004 -0.00001 + 197 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 199 13F-3 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 200 14F 0 0.00000 0.00002 0.00000 0.00003 0.00001 + 201 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00004 0.00000 -0.00008 0.00004 + 203 14F+2 0.00000 -0.00004 0.00000 0.00009 -0.00007 + 204 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 206 14F-3 0.00000 -0.00001 0.00000 0.00008 -0.00003 + 207 4 H 1S 0.00000 -0.00144 0.00000 -0.00446 -0.00231 + 208 2S 0.00000 -0.00368 0.00000 -0.01150 -0.00579 + 209 3S 0.00000 -0.00338 0.00000 -0.00685 -0.00423 + 210 4S 0.00000 0.00035 0.00000 0.00517 0.00142 + 211 5S 0.00000 0.00006 0.00000 -0.00008 0.00011 + 212 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 213 6PY 0.00000 -0.00011 0.00000 -0.00020 -0.00020 + 214 6PZ 0.00000 -0.00001 0.00000 0.00020 0.00006 + 215 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 216 7PY 0.00000 -0.00033 0.00000 -0.00061 -0.00049 + 217 7PZ 0.00000 0.00008 0.00000 0.00054 0.00020 + 218 8PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 219 8PY 0.00000 -0.00018 0.00000 0.00159 -0.00010 + 220 8PZ 0.00000 -0.00054 0.00000 -0.00072 -0.00061 + 221 9PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 222 9PY 0.00000 -0.00036 0.00000 0.00157 -0.00019 + 223 9PZ 0.00000 -0.00042 0.00000 -0.00096 -0.00053 + 224 10D 0 0.00000 0.00002 0.00000 0.00000 0.00002 + 225 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00001 0.00000 0.00008 0.00003 + 227 10D+2 0.00000 0.00003 0.00000 0.00005 0.00004 + 228 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 229 11D 0 0.00000 0.00002 0.00000 -0.00001 0.00002 + 230 11D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 231 11D-1 0.00000 0.00006 0.00000 0.00016 0.00008 + 232 11D+2 0.00000 0.00007 0.00000 0.00012 0.00009 + 233 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00022 -0.00001 + 235 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 236 12D-1 0.00000 0.00001 0.00000 0.00016 0.00004 + 237 12D+2 0.00000 0.00013 0.00000 -0.00002 0.00016 + 238 12D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 239 13F 0 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 242 13F+2 0.00000 -0.00001 0.00000 -0.00004 -0.00001 + 243 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 245 13F-3 0.00000 0.00001 0.00000 0.00003 0.00001 + 246 14F 0 0.00000 0.00002 0.00000 -0.00003 0.00001 + 247 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 248 14F-1 0.00000 -0.00004 0.00000 -0.00008 -0.00004 + 249 14F+2 0.00000 -0.00004 0.00000 -0.00009 -0.00007 + 250 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 252 14F-3 0.00000 0.00001 0.00000 0.00008 0.00003 + 253 5 H 1S 0.00000 0.00058 0.00000 -0.00236 0.00039 + 254 2S 0.00000 0.00136 0.00000 -0.00618 0.00097 + 255 3S 0.00000 0.00030 0.00000 -0.00187 0.00070 + 256 4S 0.00000 -0.00095 0.00000 0.00279 -0.00033 + 257 5S 0.00000 -0.00006 0.00000 -0.00017 -0.00005 + 258 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 259 6PY 0.00000 -0.00007 0.00000 0.00010 -0.00004 + 260 6PZ 0.00000 0.00008 0.00000 -0.00009 0.00004 + 261 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 262 7PY 0.00000 -0.00010 0.00000 0.00023 -0.00010 + 263 7PZ 0.00000 0.00012 0.00000 -0.00019 0.00007 + 264 8PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 265 8PY 0.00000 0.00014 0.00000 -0.00148 0.00004 + 266 8PZ 0.00000 -0.00015 0.00000 0.00075 -0.00032 + 267 9PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 268 9PY 0.00000 0.00020 0.00000 -0.00100 -0.00002 + 269 9PZ 0.00000 0.00011 0.00000 0.00154 0.00011 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 272 10D-1 0.00000 -0.00002 0.00000 0.00004 -0.00001 + 273 10D+2 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 274 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 275 11D 0 0.00000 -0.00002 0.00000 0.00002 -0.00003 + 276 11D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 277 11D-1 0.00000 -0.00001 0.00000 0.00008 -0.00001 + 278 11D+2 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 279 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00001 -0.00001 + 281 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 282 12D-1 0.00000 -0.00009 0.00000 0.00005 -0.00011 + 283 12D+2 0.00000 0.00002 0.00000 -0.00010 0.00001 + 284 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 0.00000 0.00000 0.00001 + 288 13F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 289 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 292 14F 0 0.00000 -0.00002 0.00000 0.00005 -0.00001 + 293 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 294 14F-1 0.00000 -0.00003 0.00000 0.00004 -0.00005 + 295 14F+2 0.00000 -0.00003 0.00000 0.00005 -0.00002 + 296 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 298 14F-3 0.00000 0.00002 0.00000 -0.00004 0.00002 + 299 6 H 1S 0.00000 0.00058 0.00000 0.00236 0.00039 + 300 2S 0.00000 0.00136 0.00000 0.00618 0.00097 + 301 3S 0.00000 0.00030 0.00000 0.00187 0.00070 + 302 4S 0.00000 -0.00095 0.00000 -0.00279 -0.00033 + 303 5S 0.00000 -0.00006 0.00000 0.00017 -0.00005 + 304 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 305 6PY 0.00000 0.00007 0.00000 0.00010 0.00004 + 306 6PZ 0.00000 0.00008 0.00000 0.00009 0.00004 + 307 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 308 7PY 0.00000 0.00010 0.00000 0.00023 0.00010 + 309 7PZ 0.00000 0.00012 0.00000 0.00019 0.00007 + 310 8PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 311 8PY 0.00000 -0.00014 0.00000 -0.00148 -0.00004 + 312 8PZ 0.00000 -0.00015 0.00000 -0.00075 -0.00032 + 313 9PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 314 9PY 0.00000 -0.00020 0.00000 -0.00100 0.00002 + 315 9PZ 0.00000 0.00011 0.00000 -0.00154 0.00011 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 318 10D-1 0.00000 0.00002 0.00000 0.00004 0.00001 + 319 10D+2 0.00000 -0.00001 0.00000 -0.00003 -0.00001 + 320 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 321 11D 0 0.00000 -0.00002 0.00000 -0.00002 -0.00003 + 322 11D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 323 11D-1 0.00000 0.00001 0.00000 0.00008 0.00001 + 324 11D+2 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 325 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 327 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 328 12D-1 0.00000 0.00009 0.00000 0.00005 0.00011 + 329 12D+2 0.00000 0.00002 0.00000 0.00010 0.00001 + 330 12D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 334 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 335 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 338 14F 0 0.00000 -0.00002 0.00000 -0.00005 -0.00001 + 339 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 340 14F-1 0.00000 0.00003 0.00000 0.00004 0.00005 + 341 14F+2 0.00000 -0.00003 0.00000 -0.00005 -0.00002 + 342 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 344 14F-3 0.00000 -0.00002 0.00000 -0.00004 -0.00002 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00108 + 38 15D+1 0.00000 0.00000 0.00001 + 39 15D-1 0.00000 0.00000 0.00000 0.00117 + 40 15D+2 0.00000 0.00057 0.00000 0.00000 0.00047 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 45 16F+2 0.00000 0.00004 0.00000 0.00000 0.00005 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 -0.00003 0.00000 + 49 17F 0 0.00000 -0.00022 0.00000 0.00000 -0.00004 + 50 17F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00013 0.00000 + 52 17F+2 0.00000 0.00015 0.00000 0.00000 0.00013 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.00012 0.00000 + 56 18F 0 0.00000 -0.00004 0.00000 0.00000 -0.00004 + 57 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00019 0.00000 + 59 18F+2 0.00000 0.00013 0.00000 0.00000 -0.00003 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.00010 0.00000 + 63 19G 0 0.00000 0.00008 0.00000 0.00000 0.00004 + 64 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 66 19G+2 0.00000 0.00003 0.00000 0.00000 0.00002 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00008 0.00000 0.00000 0.00004 + 73 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 75 20G+2 0.00000 0.00004 0.00000 0.00000 0.00002 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00145 0.00000 0.00000 -0.00118 + 82 2S 0.00000 0.00238 0.00000 0.00000 0.00188 + 83 3S 0.00000 0.00274 0.00000 0.00000 0.00210 + 84 4S 0.00000 0.00348 0.00000 0.00000 0.00330 + 85 5S 0.00000 -0.00171 0.00000 0.00000 0.00031 + 86 6S 0.00000 0.00020 0.00000 0.00000 0.00032 + 87 7PX 0.00000 0.00000 -0.00038 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00277 0.00000 + 89 7PZ 0.00000 0.00303 0.00000 0.00000 0.00062 + 90 8PX 0.00000 0.00000 -0.00073 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00524 0.00000 + 92 8PZ 0.00000 0.00569 0.00000 0.00000 0.00115 + 93 9PX 0.00000 0.00000 -0.00098 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00717 0.00000 + 95 9PZ 0.00000 0.00606 0.00000 0.00000 0.00054 + 96 10PX 0.00000 0.00000 -0.00057 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00365 0.00000 + 98 10PZ 0.00000 0.00330 0.00000 0.00000 0.00074 + 99 11PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00007 0.00000 + 101 11PZ 0.00000 0.00026 0.00000 0.00000 0.00009 + 102 12D 0 0.00000 0.00018 0.00000 0.00000 0.00005 + 103 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 105 12D+2 0.00000 0.00005 0.00000 0.00000 -0.00001 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00051 0.00000 0.00000 0.00012 + 108 13D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00017 0.00000 + 110 13D+2 0.00000 0.00011 0.00000 0.00000 -0.00007 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00071 0.00000 0.00000 -0.00017 + 113 14D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00093 0.00000 + 115 14D+2 0.00000 0.00024 0.00000 0.00000 -0.00036 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00084 0.00000 0.00000 0.00020 + 118 15D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00116 0.00000 + 120 15D+2 0.00000 0.00020 0.00000 0.00000 -0.00013 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00006 0.00000 0.00000 0.00003 + 123 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 125 16F+2 0.00000 -0.00001 0.00000 0.00000 0.00001 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 -0.00003 0.00000 + 129 17F 0 0.00000 0.00025 0.00000 0.00000 0.00009 + 130 17F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00012 0.00000 + 132 17F+2 0.00000 -0.00006 0.00000 0.00000 0.00001 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 -0.00011 0.00000 + 136 18F 0 0.00000 -0.00006 0.00000 0.00000 -0.00012 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00019 0.00000 + 139 18F+2 0.00000 -0.00031 0.00000 0.00000 -0.00027 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 -0.00007 0.00000 + 143 19G 0 0.00000 0.00007 0.00000 0.00000 0.00002 + 144 19G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 146 19G+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 150 19G+4 0.00000 0.00001 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00006 0.00000 0.00000 0.00001 + 153 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 155 20G+2 0.00000 0.00003 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 159 20G+4 0.00000 0.00001 0.00000 0.00000 0.00001 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00112 0.00000 0.00125 -0.00098 + 162 2S 0.00000 -0.00287 0.00000 0.00319 -0.00246 + 163 3S 0.00000 -0.00250 0.00000 0.00293 -0.00189 + 164 4S 0.00000 0.00035 0.00000 -0.00142 0.00052 + 165 5S 0.00000 0.00004 0.00000 -0.00005 0.00004 + 166 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00009 0.00000 -0.00006 0.00008 + 168 6PZ 0.00000 -0.00001 0.00000 -0.00007 0.00002 + 169 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 170 7PY 0.00000 0.00025 0.00000 -0.00023 0.00021 + 171 7PZ 0.00000 0.00006 0.00000 -0.00020 0.00008 + 172 8PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 173 8PY 0.00000 0.00014 0.00000 0.00008 0.00006 + 174 8PZ 0.00000 -0.00032 0.00000 -0.00001 -0.00028 + 175 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00024 0.00000 0.00035 0.00011 + 177 9PZ 0.00000 -0.00038 0.00000 -0.00032 -0.00024 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 181 10D+2 0.00000 0.00002 0.00000 -0.00001 0.00002 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00001 0.00000 0.00001 0.00001 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 -0.00004 0.00000 0.00005 -0.00003 + 186 11D+2 0.00000 0.00005 0.00000 -0.00006 0.00004 + 187 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00013 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00002 0.00000 0.00007 -0.00001 + 191 12D+2 0.00000 0.00011 0.00000 -0.00004 0.00007 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 -0.00001 0.00000 0.00001 -0.00001 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 -0.00001 0.00000 0.00001 -0.00001 + 200 14F 0 0.00000 0.00002 0.00000 -0.00001 0.00001 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 -0.00002 0.00002 + 203 14F+2 0.00000 -0.00003 0.00000 0.00002 -0.00003 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 207 4 H 1S 0.00000 -0.00112 0.00000 -0.00125 -0.00098 + 208 2S 0.00000 -0.00287 0.00000 -0.00319 -0.00246 + 209 3S 0.00000 -0.00250 0.00000 -0.00293 -0.00189 + 210 4S 0.00000 0.00035 0.00000 0.00142 0.00052 + 211 5S 0.00000 0.00004 0.00000 0.00005 0.00004 + 212 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 213 6PY 0.00000 -0.00009 0.00000 -0.00006 -0.00008 + 214 6PZ 0.00000 -0.00001 0.00000 0.00007 0.00002 + 215 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 216 7PY 0.00000 -0.00025 0.00000 -0.00023 -0.00021 + 217 7PZ 0.00000 0.00006 0.00000 0.00020 0.00008 + 218 8PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 219 8PY 0.00000 -0.00014 0.00000 0.00008 -0.00006 + 220 8PZ 0.00000 -0.00032 0.00000 0.00001 -0.00028 + 221 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00024 0.00000 0.00035 -0.00011 + 223 9PZ 0.00000 -0.00038 0.00000 0.00032 -0.00024 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00001 0.00000 0.00003 0.00001 + 227 10D+2 0.00000 0.00002 0.00000 0.00001 0.00002 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00001 0.00000 -0.00001 0.00001 + 230 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00004 0.00000 0.00005 0.00003 + 232 11D+2 0.00000 0.00005 0.00000 0.00006 0.00004 + 233 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00013 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 -0.00002 0.00000 0.00007 0.00001 + 237 12D+2 0.00000 0.00011 0.00000 0.00004 0.00007 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 -0.00001 0.00000 -0.00001 -0.00001 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00001 0.00000 0.00001 0.00001 + 246 14F 0 0.00000 0.00002 0.00000 0.00001 0.00001 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.00001 0.00000 -0.00002 -0.00002 + 249 14F+2 0.00000 -0.00003 0.00000 -0.00002 -0.00003 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00001 0.00000 0.00002 0.00001 + 253 5 H 1S 0.00000 -0.00040 0.00000 0.00117 0.00018 + 254 2S 0.00000 -0.00105 0.00000 0.00298 0.00043 + 255 3S 0.00000 -0.00117 0.00000 0.00283 0.00022 + 256 4S 0.00000 -0.00012 0.00000 -0.00133 -0.00022 + 257 5S 0.00000 0.00000 0.00000 -0.00005 -0.00002 + 258 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 259 6PY 0.00000 0.00003 0.00000 -0.00005 -0.00002 + 260 6PZ 0.00000 0.00003 0.00000 0.00007 0.00002 + 261 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 262 7PY 0.00000 0.00009 0.00000 -0.00022 -0.00004 + 263 7PZ 0.00000 0.00001 0.00000 0.00020 0.00004 + 264 8PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 265 8PY 0.00000 0.00013 0.00000 0.00004 0.00004 + 266 8PZ 0.00000 0.00007 0.00000 0.00003 -0.00012 + 267 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00018 0.00000 0.00032 0.00002 + 269 9PZ 0.00000 0.00027 0.00000 0.00035 0.00006 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 273 10D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 -0.00001 0.00000 0.00001 -0.00001 + 276 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 277 11D-1 0.00000 0.00002 0.00000 -0.00005 0.00000 + 278 11D+2 0.00000 0.00002 0.00000 -0.00006 0.00000 + 279 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00013 0.00000 + 281 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 282 12D-1 0.00000 -0.00006 0.00000 -0.00006 -0.00005 + 283 12D+2 0.00000 0.00007 0.00000 -0.00005 0.00001 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 0.00001 0.00000 + 292 14F 0 0.00000 -0.00002 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 -0.00001 0.00000 -0.00002 -0.00002 + 295 14F+2 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00002 0.00001 + 299 6 H 1S 0.00000 -0.00040 0.00000 -0.00117 0.00018 + 300 2S 0.00000 -0.00105 0.00000 -0.00298 0.00043 + 301 3S 0.00000 -0.00117 0.00000 -0.00283 0.00022 + 302 4S 0.00000 -0.00012 0.00000 0.00133 -0.00022 + 303 5S 0.00000 0.00000 0.00000 0.00005 -0.00002 + 304 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 305 6PY 0.00000 -0.00003 0.00000 -0.00005 0.00002 + 306 6PZ 0.00000 0.00003 0.00000 -0.00007 0.00002 + 307 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 308 7PY 0.00000 -0.00009 0.00000 -0.00022 0.00004 + 309 7PZ 0.00000 0.00001 0.00000 -0.00020 0.00004 + 310 8PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 311 8PY 0.00000 -0.00013 0.00000 0.00004 -0.00004 + 312 8PZ 0.00000 0.00007 0.00000 -0.00003 -0.00012 + 313 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00018 0.00000 0.00032 -0.00002 + 315 9PZ 0.00000 0.00027 0.00000 -0.00035 0.00006 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00001 + 319 10D+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 -0.00001 0.00000 -0.00001 -0.00001 + 322 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 323 11D-1 0.00000 -0.00002 0.00000 -0.00005 0.00000 + 324 11D+2 0.00000 0.00002 0.00000 0.00006 0.00000 + 325 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00013 0.00000 + 327 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 328 12D-1 0.00000 0.00006 0.00000 -0.00006 0.00005 + 329 12D+2 0.00000 0.00007 0.00000 0.00005 0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00001 0.00000 0.00001 0.00000 + 338 14F 0 0.00000 -0.00002 0.00000 -0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00001 0.00000 -0.00002 0.00002 + 341 14F+2 0.00000 0.00000 0.00000 0.00002 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00002 -0.00001 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00001 + 43 16F+1 0.00000 0.00000 0.00001 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00003 0.00000 0.00000 0.00001 + 50 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00002 0.00000 0.00000 0.00001 + 57 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00015 0.00000 0.00000 -0.00001 + 82 2S 0.00000 -0.00026 0.00000 0.00000 0.00001 + 83 3S 0.00000 -0.00030 0.00000 0.00000 0.00002 + 84 4S 0.00000 -0.00046 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00010 0.00000 0.00000 -0.00013 + 86 6S 0.00000 -0.00001 0.00000 0.00000 0.00002 + 87 7PX 0.00000 0.00000 0.00023 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00014 0.00000 + 89 7PZ 0.00000 -0.00026 0.00000 0.00000 0.00001 + 90 8PX 0.00000 0.00000 0.00046 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00027 0.00000 + 92 8PZ 0.00000 -0.00048 0.00000 0.00000 0.00001 + 93 9PX 0.00000 0.00000 0.00061 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00039 0.00000 + 95 9PZ 0.00000 -0.00056 0.00000 0.00000 -0.00004 + 96 10PX 0.00000 0.00000 0.00036 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00023 0.00000 + 98 10PZ 0.00000 -0.00023 0.00000 0.00000 0.00004 + 99 11PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 -0.00002 0.00000 0.00000 0.00001 + 102 12D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00006 0.00000 0.00000 -0.00001 + 108 13D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00012 0.00000 0.00000 -0.00005 + 113 14D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 115 14D+2 0.00000 -0.00004 0.00000 0.00000 -0.00002 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00006 0.00000 0.00000 0.00001 + 118 15D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 120 15D+2 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 136 18F 0 0.00000 -0.00002 0.00000 0.00000 -0.00002 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 139 18F+2 0.00000 -0.00001 0.00000 0.00000 -0.00003 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00004 0.00000 0.00004 -0.00011 + 162 2S 0.00000 -0.00009 0.00000 0.00009 -0.00028 + 163 3S 0.00000 -0.00001 0.00000 0.00010 -0.00020 + 164 4S 0.00000 0.00007 0.00000 -0.00004 0.00008 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00001 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 168 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00001 0.00000 -0.00001 0.00002 + 171 7PZ 0.00000 0.00001 0.00000 -0.00001 0.00001 + 172 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 173 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 -0.00002 0.00000 0.00001 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00004 0.00000 -0.00004 -0.00011 + 208 2S 0.00000 -0.00009 0.00000 -0.00009 -0.00028 + 209 3S 0.00000 -0.00001 0.00000 -0.00010 -0.00020 + 210 4S 0.00000 0.00007 0.00000 0.00004 0.00008 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00001 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 214 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 + 217 7PZ 0.00000 0.00001 0.00000 0.00001 0.00001 + 218 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 219 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 0.00002 0.00000 0.00001 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00002 -0.00003 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00002 0.00000 0.00006 0.00000 + 254 2S 0.00000 0.00006 0.00000 0.00016 0.00000 + 255 3S 0.00000 0.00010 0.00000 0.00014 0.00001 + 256 4S 0.00000 0.00003 0.00000 -0.00007 0.00001 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 262 7PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 264 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 265 8PY 0.00000 -0.00001 0.00000 0.00001 0.00000 + 266 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 -0.00002 0.00000 0.00002 0.00000 + 269 9PZ 0.00000 -0.00001 0.00000 0.00001 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00002 0.00000 -0.00006 0.00000 + 300 2S 0.00000 0.00006 0.00000 -0.00016 0.00000 + 301 3S 0.00000 0.00010 0.00000 -0.00014 0.00001 + 302 4S 0.00000 0.00003 0.00000 0.00007 0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 308 7PY 0.00000 0.00001 0.00000 -0.00001 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 311 8PY 0.00000 0.00001 0.00000 0.00001 0.00000 + 312 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 0.00002 0.00000 0.00002 0.00000 + 315 9PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00011 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 51 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 55 17F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 58 18F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00109 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00136 0.00000 + 83 3S 0.00000 0.00000 0.00000 -0.00118 0.00000 + 84 4S 0.00000 0.00000 0.00000 -0.00182 0.00000 + 85 5S 0.00000 0.00000 0.00000 -0.00031 0.00000 + 86 6S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 87 7PX 0.00000 -0.00003 0.00000 0.00000 0.00068 + 88 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 -0.00098 0.00000 + 90 8PX 0.00000 -0.00005 0.00000 0.00000 0.00132 + 91 8PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 -0.00182 0.00000 + 93 9PX 0.00000 -0.00007 0.00000 0.00000 0.00177 + 94 9PY 0.00000 0.00000 0.00008 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 -0.00203 0.00000 + 96 10PX 0.00000 -0.00004 0.00000 0.00000 0.00104 + 97 10PY 0.00000 0.00000 0.00015 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -0.00090 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 -0.00007 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 104 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -0.00020 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 109 13D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 -0.00040 0.00000 + 113 14D+1 0.00000 -0.00001 0.00000 0.00000 0.00016 + 114 14D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -0.00010 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 -0.00025 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 119 15D-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -0.00009 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 -0.00003 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 -0.00010 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 -0.00007 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00008 -0.00003 0.00000 + 162 2S 0.00000 0.00000 -0.00021 -0.00005 0.00000 + 163 3S 0.00000 0.00000 -0.00014 0.00017 0.00000 + 164 4S 0.00000 0.00000 0.00010 0.00018 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 167 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 170 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00001 0.00002 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 173 8PY 0.00000 0.00000 -0.00002 -0.00004 0.00000 + 174 8PZ 0.00000 0.00000 -0.00001 0.00003 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 176 9PY 0.00000 0.00000 -0.00003 -0.00007 0.00000 + 177 9PZ 0.00000 0.00000 -0.00001 0.00004 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 188 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00008 -0.00003 0.00000 + 208 2S 0.00000 0.00000 0.00021 -0.00005 0.00000 + 209 3S 0.00000 0.00000 0.00014 0.00017 0.00000 + 210 4S 0.00000 0.00000 -0.00010 0.00018 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 216 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 219 8PY 0.00000 0.00000 -0.00002 0.00004 0.00000 + 220 8PZ 0.00000 0.00000 0.00001 0.00003 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 222 9PY 0.00000 0.00000 -0.00003 0.00007 0.00000 + 223 9PZ 0.00000 0.00000 0.00001 0.00004 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 234 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00001 0.00007 0.00000 + 254 2S 0.00000 0.00000 0.00004 0.00019 0.00000 + 255 3S 0.00000 0.00000 -0.00002 0.00035 0.00000 + 256 4S 0.00000 0.00000 -0.00002 0.00012 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 262 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 265 8PY 0.00000 0.00000 0.00002 -0.00004 0.00000 + 266 8PZ 0.00000 0.00000 -0.00001 -0.00006 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 268 9PY 0.00000 0.00000 0.00001 -0.00008 0.00000 + 269 9PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 277 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 282 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 -0.00001 0.00007 0.00000 + 300 2S 0.00000 0.00000 -0.00004 0.00019 0.00000 + 301 3S 0.00000 0.00000 0.00002 0.00035 0.00000 + 302 4S 0.00000 0.00000 0.00002 0.00012 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 308 7PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 311 8PY 0.00000 0.00000 0.00002 0.00004 0.00000 + 312 8PZ 0.00000 0.00000 0.00001 -0.00006 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 314 9PY 0.00000 0.00000 0.00001 0.00008 0.00000 + 315 9PZ 0.00000 0.00000 0.00003 -0.00005 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 328 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00003 + 52 17F+2 0.00000 0.00005 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 -0.00003 0.00000 0.00000 0.00000 0.00004 + 56 18F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 -0.00003 0.00000 0.00000 0.00000 0.00003 + 59 18F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 -0.00006 0.00000 0.00000 0.00000 0.00008 + 63 19G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 66 19G+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 -0.00001 0.00000 0.00000 0.00000 0.00001 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 75 20G+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00028 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00004 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00012 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00057 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00003 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.00008 0.00000 + 88 7PY -0.00001 0.00000 0.00000 0.00000 0.00015 + 89 7PZ 0.00000 0.00016 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.00016 0.00000 + 91 8PY -0.00001 0.00000 0.00000 0.00000 0.00028 + 92 8PZ 0.00000 0.00030 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -0.00021 0.00000 + 94 9PY -0.00021 0.00000 0.00000 0.00000 0.00065 + 95 9PZ 0.00000 0.00023 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -0.00013 0.00000 + 97 10PY -0.00046 0.00000 0.00000 0.00000 0.00084 + 98 10PZ 0.00000 0.00027 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 100 11PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00002 0.00000 0.00000 0.00000 -0.00004 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 109 13D-1 0.00007 0.00000 0.00000 0.00000 -0.00011 + 110 13D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00008 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 114 14D-1 0.00021 0.00000 0.00000 0.00000 -0.00034 + 115 14D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -0.00012 0.00000 0.00000 0.00000 0.00011 + 120 15D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 132 17F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00001 0.00000 0.00000 0.00000 -0.00002 + 136 18F 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 -0.00009 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00004 0.00000 0.00000 0.00000 -0.00006 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00029 -0.00033 0.00000 0.00000 -0.00036 + 162 2S 0.00075 -0.00082 0.00000 0.00000 -0.00092 + 163 3S 0.00051 -0.00058 0.00000 0.00000 -0.00059 + 164 4S -0.00034 0.00022 0.00000 0.00000 0.00041 + 165 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.00001 0.00003 0.00000 0.00000 0.00002 + 168 6PZ -0.00001 0.00001 0.00000 0.00000 0.00002 + 169 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 170 7PY -0.00004 0.00007 0.00000 0.00000 0.00005 + 171 7PZ -0.00004 0.00003 0.00000 0.00000 0.00005 + 172 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 173 8PY 0.00008 0.00001 0.00000 0.00000 -0.00011 + 174 8PZ 0.00003 -0.00007 0.00000 0.00000 -0.00005 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00010 0.00002 0.00000 0.00000 -0.00012 + 177 9PZ 0.00003 -0.00008 0.00000 0.00000 -0.00005 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 181 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 186 11D+2 -0.00001 0.00001 0.00000 0.00000 0.00001 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00002 0.00000 0.00000 0.00000 -0.00002 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 203 14F+2 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 207 4 H 1S -0.00029 -0.00033 0.00000 0.00000 0.00036 + 208 2S -0.00075 -0.00082 0.00000 0.00000 0.00092 + 209 3S -0.00051 -0.00058 0.00000 0.00000 0.00059 + 210 4S 0.00034 0.00022 0.00000 0.00000 -0.00041 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00001 -0.00003 0.00000 0.00000 0.00002 + 214 6PZ 0.00001 0.00001 0.00000 0.00000 -0.00002 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY -0.00004 -0.00007 0.00000 0.00000 0.00005 + 217 7PZ 0.00004 0.00003 0.00000 0.00000 -0.00005 + 218 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 219 8PY 0.00008 -0.00001 0.00000 0.00000 -0.00011 + 220 8PZ -0.00003 -0.00007 0.00000 0.00000 0.00005 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00010 -0.00002 0.00000 0.00000 -0.00012 + 223 9PZ -0.00003 -0.00008 0.00000 0.00000 0.00005 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 227 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00001 0.00001 0.00000 0.00000 -0.00001 + 232 11D+2 0.00001 0.00001 0.00000 0.00000 -0.00001 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00002 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 237 12D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 249 14F+2 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 253 5 H 1S -0.00004 -0.00004 0.00000 0.00000 0.00011 + 254 2S -0.00011 -0.00011 0.00000 0.00000 0.00030 + 255 3S 0.00009 -0.00005 0.00000 0.00000 0.00001 + 256 4S 0.00005 0.00004 0.00000 0.00000 -0.00014 + 257 5S -0.00001 0.00000 0.00000 0.00000 0.00001 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 262 7PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 264 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 265 8PY -0.00007 0.00001 0.00000 0.00000 0.00010 + 266 8PZ 0.00004 -0.00002 0.00000 0.00000 -0.00005 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00003 0.00000 0.00000 0.00000 0.00006 + 269 9PZ 0.00010 0.00004 0.00000 0.00000 -0.00012 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00001 0.00000 0.00000 0.00000 -0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 283 12D+2 -0.00001 0.00001 0.00000 0.00000 0.00001 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00004 -0.00004 0.00000 0.00000 -0.00011 + 300 2S 0.00011 -0.00011 0.00000 0.00000 -0.00030 + 301 3S -0.00009 -0.00005 0.00000 0.00000 -0.00001 + 302 4S -0.00005 0.00004 0.00000 0.00000 0.00014 + 303 5S 0.00001 0.00000 0.00000 0.00000 -0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 308 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 310 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 311 8PY -0.00007 -0.00001 0.00000 0.00000 0.00010 + 312 8PZ -0.00004 -0.00002 0.00000 0.00000 0.00005 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00003 0.00000 0.00000 0.00000 0.00006 + 315 9PZ -0.00010 0.00004 0.00000 0.00000 0.00012 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 329 12D+2 0.00001 0.00001 0.00000 0.00000 -0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00011 + 57 18F+1 0.00000 0.00001 + 58 18F-1 0.00000 0.00000 0.00004 + 59 18F+2 0.00011 0.00000 0.00000 0.00018 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00005 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00161 0.00000 0.00000 0.00161 0.00000 + 82 2S -0.00213 0.00000 0.00000 -0.00212 0.00000 + 83 3S -0.00195 0.00000 0.00000 -0.00193 0.00000 + 84 4S -0.00368 0.00000 0.00000 -0.00400 0.00000 + 85 5S -0.00233 0.00000 0.00000 -0.00329 0.00000 + 86 6S -0.00022 0.00000 0.00000 -0.00030 0.00000 + 87 7PX 0.00000 0.00025 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.00026 0.00000 0.00000 + 89 7PZ 0.00013 0.00000 0.00000 0.00109 0.00000 + 90 8PX 0.00000 0.00049 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 -0.00050 0.00000 0.00000 + 92 8PZ 0.00029 0.00000 0.00000 0.00209 0.00000 + 93 9PX 0.00000 0.00065 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -0.00056 0.00000 0.00000 + 95 9PZ 0.00079 0.00000 0.00000 0.00306 0.00000 + 96 10PX 0.00000 0.00038 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -0.00005 0.00000 0.00000 + 98 10PZ 0.00039 0.00000 0.00000 0.00141 0.00000 + 99 11PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00007 0.00000 + 102 12D 0 -0.00002 0.00000 0.00000 0.00003 0.00000 + 103 12D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 105 12D+2 0.00003 0.00000 0.00000 0.00007 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00008 0.00000 0.00000 0.00007 0.00000 + 108 13D+1 0.00000 0.00005 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 110 13D+2 0.00013 0.00000 0.00000 0.00022 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00037 0.00000 + 113 14D+1 0.00000 0.00006 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 115 14D+2 0.00035 0.00000 0.00000 0.00064 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00006 0.00000 0.00000 0.00031 0.00000 + 118 15D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00019 0.00000 0.00000 + 120 15D+2 0.00012 0.00000 0.00000 0.00027 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00002 0.00000 0.00000 -0.00001 0.00000 + 123 16F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 125 16F+2 -0.00002 0.00000 0.00000 -0.00003 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00007 0.00000 0.00000 -0.00001 0.00000 + 130 17F+1 0.00000 0.00002 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 132 17F+2 -0.00006 0.00000 0.00000 -0.00009 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00006 0.00000 0.00000 -0.00003 0.00000 + 137 18F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 139 18F+2 -0.00003 0.00000 0.00000 -0.00003 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 146 19G+2 0.00001 0.00000 0.00000 0.00001 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00007 0.00000 -0.00031 -0.00007 0.00000 + 162 2S -0.00017 0.00000 -0.00080 -0.00017 0.00000 + 163 3S 0.00002 0.00000 -0.00062 -0.00009 0.00000 + 164 4S 0.00015 0.00000 0.00036 0.00004 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 168 6PZ 0.00001 0.00000 0.00002 0.00000 0.00000 + 169 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 170 7PY 0.00001 0.00000 0.00005 0.00001 0.00000 + 171 7PZ 0.00001 0.00000 0.00004 0.00000 0.00000 + 172 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 173 8PY -0.00001 0.00000 -0.00006 0.00002 0.00000 + 174 8PZ 0.00005 0.00000 -0.00002 0.00005 0.00000 + 175 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 176 9PY -0.00004 0.00000 -0.00010 0.00000 0.00000 + 177 9PZ -0.00003 0.00000 0.00001 -0.00007 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00001 0.00000 -0.00001 0.00003 0.00000 + 191 12D+2 0.00001 0.00000 0.00001 0.00002 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00001 0.00000 0.00001 -0.00001 0.00000 + 203 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 207 4 H 1S -0.00007 0.00000 0.00031 -0.00007 0.00000 + 208 2S -0.00017 0.00000 0.00080 -0.00017 0.00000 + 209 3S 0.00002 0.00000 0.00062 -0.00009 0.00000 + 210 4S 0.00015 0.00000 -0.00036 0.00004 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 213 6PY -0.00001 0.00000 0.00001 0.00000 0.00000 + 214 6PZ 0.00001 0.00000 -0.00002 0.00000 0.00000 + 215 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 216 7PY -0.00001 0.00000 0.00005 -0.00001 0.00000 + 217 7PZ 0.00001 0.00000 -0.00004 0.00000 0.00000 + 218 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 219 8PY 0.00001 0.00000 -0.00006 -0.00002 0.00000 + 220 8PZ 0.00005 0.00000 0.00002 0.00005 0.00000 + 221 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 222 9PY 0.00004 0.00000 -0.00010 0.00000 0.00000 + 223 9PZ -0.00003 0.00000 -0.00001 -0.00007 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00001 0.00000 -0.00001 -0.00003 0.00000 + 237 12D+2 0.00001 0.00000 -0.00001 0.00002 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00001 0.00000 0.00001 0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 253 5 H 1S -0.00038 0.00000 -0.00009 -0.00065 0.00000 + 254 2S -0.00094 0.00000 -0.00022 -0.00162 0.00000 + 255 3S -0.00054 0.00000 -0.00033 -0.00115 0.00000 + 256 4S 0.00034 0.00000 0.00010 0.00042 0.00000 + 257 5S 0.00002 0.00000 0.00001 0.00003 0.00000 + 258 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 259 6PY 0.00004 0.00000 0.00000 0.00006 0.00000 + 260 6PZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 + 261 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 262 7PY 0.00007 0.00000 0.00002 0.00014 0.00000 + 263 7PZ -0.00004 0.00000 -0.00002 -0.00006 0.00000 + 264 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 265 8PY -0.00001 0.00000 0.00004 0.00003 0.00000 + 266 8PZ 0.00006 0.00000 -0.00003 0.00015 0.00000 + 267 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 268 9PY -0.00002 0.00000 -0.00001 0.00004 0.00000 + 269 9PZ 0.00007 0.00000 -0.00010 0.00016 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00001 0.00000 0.00000 0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00001 0.00000 0.00000 0.00002 0.00000 + 278 11D+2 0.00001 0.00000 0.00001 0.00002 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 283 12D+2 0.00002 0.00000 0.00001 0.00005 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 295 14F+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 299 6 H 1S -0.00038 0.00000 0.00009 -0.00065 0.00000 + 300 2S -0.00094 0.00000 0.00022 -0.00162 0.00000 + 301 3S -0.00054 0.00000 0.00033 -0.00115 0.00000 + 302 4S 0.00034 0.00000 -0.00010 0.00042 0.00000 + 303 5S 0.00002 0.00000 -0.00001 0.00003 0.00000 + 304 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 305 6PY -0.00004 0.00000 0.00000 -0.00006 0.00000 + 306 6PZ -0.00002 0.00000 0.00001 -0.00002 0.00000 + 307 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 308 7PY -0.00007 0.00000 0.00002 -0.00014 0.00000 + 309 7PZ -0.00004 0.00000 0.00002 -0.00006 0.00000 + 310 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 311 8PY 0.00001 0.00000 0.00004 -0.00003 0.00000 + 312 8PZ 0.00006 0.00000 0.00003 0.00015 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 314 9PY 0.00002 0.00000 -0.00001 -0.00004 0.00000 + 315 9PZ 0.00007 0.00000 0.00010 0.00016 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 319 10D+2 0.00001 0.00000 0.00000 0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 -0.00001 0.00000 0.00000 -0.00002 0.00000 + 324 11D+2 0.00001 0.00000 -0.00001 0.00002 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 329 12D+2 0.00002 0.00000 -0.00001 0.00005 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 341 14F+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00001 0.00000 0.00000 0.00001 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00015 + 63 19G 0 0.00000 0.00000 0.00001 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00002 0.00000 0.00000 0.00001 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00013 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00019 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00023 0.00000 0.00000 + 85 5S 0.00000 0.00000 -0.00014 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00001 0.00000 0.00000 + 87 7PX -0.00006 0.00000 0.00000 -0.00013 0.00000 + 88 7PY 0.00000 0.00074 0.00000 0.00000 -0.00002 + 89 7PZ 0.00000 0.00000 0.00024 0.00000 0.00000 + 90 8PX -0.00012 0.00000 0.00000 -0.00026 0.00000 + 91 8PY 0.00000 0.00139 0.00000 0.00000 -0.00003 + 92 8PZ 0.00000 0.00000 0.00045 0.00000 0.00000 + 93 9PX -0.00016 0.00000 0.00000 -0.00035 0.00000 + 94 9PY 0.00000 0.00251 0.00000 0.00000 0.00004 + 95 9PZ 0.00000 0.00000 0.00050 0.00000 0.00000 + 96 10PX -0.00009 0.00000 0.00000 -0.00020 0.00000 + 97 10PY 0.00000 0.00240 0.00000 0.00000 0.00017 + 98 10PZ 0.00000 0.00000 0.00026 0.00000 0.00000 + 99 11PX -0.00001 0.00000 0.00000 -0.00001 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 104 12D-1 0.00000 -0.00009 0.00000 0.00000 -0.00001 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 108 13D+1 -0.00001 0.00000 0.00000 -0.00003 0.00000 + 109 13D-1 0.00000 -0.00027 0.00000 0.00000 -0.00003 + 110 13D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 113 14D+1 -0.00001 0.00000 0.00000 -0.00003 0.00000 + 114 14D-1 0.00000 -0.00089 0.00000 0.00000 -0.00008 + 115 14D+2 0.00000 0.00000 0.00003 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 119 15D-1 0.00000 0.00007 0.00000 0.00000 0.00006 + 120 15D+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 131 17F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.00006 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -0.00002 0.00000 0.00000 0.00001 + 139 18F+2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 -0.00014 0.00000 0.00000 -0.00002 + 143 19G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00060 -0.00007 0.00000 -0.00013 + 162 2S 0.00000 -0.00156 -0.00017 0.00000 -0.00033 + 163 3S 0.00000 -0.00087 -0.00016 0.00000 -0.00023 + 164 4S 0.00000 0.00070 0.00001 0.00000 0.00015 + 165 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00003 0.00001 0.00000 0.00001 + 168 6PZ 0.00000 0.00003 0.00000 0.00000 0.00001 + 169 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 170 7PY 0.00000 0.00008 0.00002 0.00000 0.00002 + 171 7PZ 0.00000 0.00007 0.00000 0.00000 0.00002 + 172 8PX -0.00001 0.00000 0.00000 -0.00002 0.00000 + 173 8PY 0.00000 -0.00024 0.00001 0.00000 -0.00003 + 174 8PZ 0.00000 -0.00011 -0.00002 0.00000 -0.00001 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 -0.00022 0.00002 0.00000 -0.00004 + 177 9PZ 0.00000 -0.00016 -0.00003 0.00000 -0.00001 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00060 -0.00007 0.00000 0.00013 + 208 2S 0.00000 0.00156 -0.00017 0.00000 0.00033 + 209 3S 0.00000 0.00087 -0.00016 0.00000 0.00023 + 210 4S 0.00000 -0.00070 0.00001 0.00000 -0.00015 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00003 -0.00001 0.00000 0.00001 + 214 6PZ 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00008 -0.00002 0.00000 0.00002 + 217 7PZ 0.00000 -0.00007 0.00000 0.00000 -0.00002 + 218 8PX -0.00001 0.00000 0.00000 -0.00002 0.00000 + 219 8PY 0.00000 -0.00024 -0.00001 0.00000 -0.00003 + 220 8PZ 0.00000 0.00011 -0.00002 0.00000 0.00001 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 -0.00022 -0.00002 0.00000 -0.00004 + 223 9PZ 0.00000 0.00016 -0.00003 0.00000 0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00003 0.00000 0.00000 0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 237 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00042 -0.00004 0.00000 0.00001 + 254 2S 0.00000 0.00110 -0.00010 0.00000 0.00002 + 255 3S 0.00000 0.00044 -0.00010 0.00000 -0.00006 + 256 4S 0.00000 -0.00050 -0.00001 0.00000 -0.00001 + 257 5S 0.00000 0.00002 0.00000 0.00000 0.00001 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 262 7PY 0.00000 -0.00005 0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 264 8PX -0.00001 0.00000 0.00000 -0.00002 0.00000 + 265 8PY 0.00000 0.00023 0.00001 0.00000 0.00003 + 266 8PZ 0.00000 -0.00011 0.00001 0.00000 -0.00002 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00017 0.00001 0.00000 0.00001 + 269 9PZ 0.00000 -0.00021 0.00002 0.00000 -0.00004 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00042 -0.00004 0.00000 -0.00001 + 300 2S 0.00000 -0.00110 -0.00010 0.00000 -0.00002 + 301 3S 0.00000 -0.00044 -0.00010 0.00000 0.00006 + 302 4S 0.00000 0.00050 -0.00001 0.00000 0.00001 + 303 5S 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 308 7PY 0.00000 -0.00005 -0.00001 0.00000 0.00000 + 309 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 310 8PX -0.00001 0.00000 0.00000 -0.00002 0.00000 + 311 8PY 0.00000 0.00023 -0.00001 0.00000 0.00003 + 312 8PZ 0.00000 0.00011 0.00001 0.00000 0.00002 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00017 -0.00001 0.00000 0.00001 + 315 9PZ 0.00000 0.00021 0.00002 0.00000 0.00004 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 82 2S 0.00004 0.00000 0.00000 0.00000 0.00002 + 83 3S 0.00008 0.00000 0.00000 0.00000 0.00002 + 84 4S 0.00011 0.00000 0.00000 0.00000 0.00003 + 85 5S -0.00005 0.00000 0.00000 0.00000 0.00001 + 86 6S 0.00001 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 89 7PZ 0.00007 0.00000 0.00000 0.00000 0.00003 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 92 8PZ 0.00013 0.00000 0.00000 0.00000 0.00005 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00013 0.00000 + 95 9PZ 0.00013 0.00000 0.00000 0.00000 0.00007 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00015 0.00000 + 98 10PZ 0.00008 0.00000 0.00000 0.00000 0.00002 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00001 0.00000 0.00000 0.00000 0.00001 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00001 0.00000 0.00000 0.00000 0.00002 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00002 0.00000 0.00000 0.00000 0.00001 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00005 0.00000 0.00000 -0.00006 0.00001 + 162 2S -0.00012 0.00000 0.00000 -0.00015 0.00003 + 163 3S -0.00009 0.00000 0.00000 -0.00009 0.00002 + 164 4S 0.00002 0.00000 0.00000 0.00007 -0.00001 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 174 8PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00001 0.00000 0.00000 -0.00002 0.00000 + 177 9PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00005 0.00000 0.00000 0.00006 0.00001 + 208 2S -0.00012 0.00000 0.00000 0.00015 0.00003 + 209 3S -0.00009 0.00000 0.00000 0.00009 0.00002 + 210 4S 0.00002 0.00000 0.00000 -0.00007 -0.00001 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 220 8PZ -0.00001 0.00000 0.00000 0.00001 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00001 0.00000 0.00000 -0.00002 0.00000 + 223 9PZ -0.00001 0.00000 0.00000 0.00001 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 + 254 2S -0.00002 0.00000 0.00000 0.00006 -0.00001 + 255 3S -0.00002 0.00000 0.00000 0.00001 -0.00001 + 256 4S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 269 9PZ 0.00001 0.00000 0.00000 -0.00002 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00001 0.00000 0.00000 -0.00002 0.00000 + 300 2S -0.00002 0.00000 0.00000 -0.00006 -0.00001 + 301 3S -0.00002 0.00000 0.00000 -0.00001 -0.00001 + 302 4S 0.00000 0.00000 0.00000 0.00003 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 315 9PZ 0.00001 0.00000 0.00000 0.00002 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00001 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00001 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00039 0.00000 0.00000 -0.00012 + 82 2S 0.00000 0.00044 0.00000 0.00000 0.00011 + 83 3S 0.00000 0.00034 0.00000 0.00000 0.00006 + 84 4S 0.00000 0.00053 0.00000 0.00000 0.00005 + 85 5S 0.00000 0.00005 0.00000 0.00000 -0.00011 + 86 6S 0.00000 0.00003 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00017 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00013 0.00000 + 89 7PZ 0.00000 0.00024 0.00000 0.00000 0.00011 + 90 8PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00026 0.00000 + 92 8PZ 0.00000 0.00044 0.00000 0.00000 0.00021 + 93 9PX 0.00000 0.00000 -0.00044 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00032 0.00000 + 95 9PZ 0.00000 0.00044 0.00000 0.00000 0.00022 + 96 10PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00011 0.00000 + 98 10PZ 0.00000 0.00023 0.00000 0.00000 0.00013 + 99 11PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00002 0.00000 0.00000 0.00001 + 102 12D 0 0.00000 0.00002 0.00000 0.00000 0.00001 + 103 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00005 0.00000 0.00000 0.00002 + 108 13D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00007 0.00000 0.00000 0.00002 + 113 14D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00006 0.00000 0.00000 0.00003 + 118 15D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 120 15D+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00002 0.00000 0.00000 0.00001 + 130 17F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 139 18F+2 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00006 0.00000 -0.00011 -0.00005 + 162 2S 0.00000 -0.00016 0.00000 -0.00027 -0.00012 + 163 3S 0.00000 -0.00016 0.00000 -0.00022 -0.00010 + 164 4S 0.00000 0.00000 0.00000 0.00012 0.00002 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 169 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00001 0.00000 0.00002 0.00001 + 171 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 172 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 173 8PY 0.00000 0.00001 0.00000 -0.00002 0.00000 + 174 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 175 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00002 0.00000 -0.00003 0.00001 + 177 9PZ 0.00000 -0.00002 0.00000 0.00001 -0.00002 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00006 0.00000 0.00011 -0.00005 + 208 2S 0.00000 -0.00016 0.00000 0.00027 -0.00012 + 209 3S 0.00000 -0.00016 0.00000 0.00022 -0.00010 + 210 4S 0.00000 0.00000 0.00000 -0.00012 0.00002 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 215 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 216 7PY 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 217 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 218 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 219 8PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 220 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 221 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00002 0.00000 -0.00003 -0.00001 + 223 9PZ 0.00000 -0.00002 0.00000 -0.00001 -0.00002 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00001 0.00000 -0.00005 -0.00002 + 254 2S 0.00000 -0.00002 0.00000 -0.00013 -0.00005 + 255 3S 0.00000 -0.00006 0.00000 -0.00015 -0.00005 + 256 4S 0.00000 -0.00003 0.00000 0.00006 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 264 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 265 8PY 0.00000 0.00001 0.00000 0.00001 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 267 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00002 0.00000 -0.00001 0.00001 + 269 9PZ 0.00000 0.00002 0.00000 -0.00003 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00001 0.00000 0.00005 -0.00002 + 300 2S 0.00000 -0.00002 0.00000 0.00013 -0.00005 + 301 3S 0.00000 -0.00006 0.00000 0.00015 -0.00005 + 302 4S 0.00000 -0.00003 0.00000 -0.00006 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 310 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 311 8PY 0.00000 -0.00001 0.00000 0.00001 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00002 0.00000 -0.00001 -0.00001 + 315 9PZ 0.00000 0.00002 0.00000 0.00003 0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 83 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 84 4S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 85 5S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 86 6S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 87 7PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.00011 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 90 8PX 0.00000 -0.00008 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 -0.00021 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00007 0.00000 + 93 9PX 0.00000 -0.00010 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -0.00032 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00010 0.00000 + 96 10PX 0.00000 -0.00006 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -0.00023 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 108 13D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 113 14D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 162 2S 0.00000 0.00000 0.00002 0.00002 0.00000 + 163 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 + 164 4S 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00000 + 208 2S 0.00000 0.00000 -0.00002 0.00002 0.00000 + 209 3S 0.00000 0.00000 0.00002 0.00001 0.00000 + 210 4S 0.00000 0.00000 0.00001 -0.00001 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 -0.00005 -0.00001 0.00000 + 254 2S 0.00000 0.00000 -0.00014 -0.00004 0.00000 + 255 3S 0.00000 0.00000 -0.00009 -0.00003 0.00000 + 256 4S 0.00000 0.00000 0.00006 0.00001 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 264 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00001 0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00005 -0.00001 0.00000 + 300 2S 0.00000 0.00000 0.00014 -0.00004 0.00000 + 301 3S 0.00000 0.00000 0.00009 -0.00003 0.00000 + 302 4S 0.00000 0.00000 -0.00006 0.00001 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 310 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 2 C 1S 0.40572 + 82 2S -0.27641 0.20018 + 83 3S -0.01041 0.02922 0.04151 + 84 4S -0.04600 0.07051 0.07405 0.13664 + 85 5S -0.03112 0.04252 0.04005 0.08051 0.06200 + 86 6S -0.00428 0.00532 0.00460 0.00877 0.00544 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00091 0.00112 0.00122 -0.00376 -0.01520 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ -0.00012 0.00067 0.00159 -0.00848 -0.02950 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00718 -0.00945 -0.00814 -0.02864 -0.04550 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00216 -0.00319 -0.00294 -0.01210 -0.02179 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00034 0.00037 0.00030 0.00010 -0.00099 + 102 12D 0 -0.00034 0.00058 0.00068 0.00091 -0.00015 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00032 -0.00055 -0.00061 -0.00128 -0.00111 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00060 0.00145 0.00198 0.00272 -0.00028 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00135 -0.00221 -0.00242 -0.00490 -0.00387 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00036 0.00029 0.00013 -0.00157 -0.00444 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00573 -0.00744 -0.00671 -0.01384 -0.01087 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00010 -0.00011 0.00001 -0.00166 -0.00461 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00169 -0.00233 -0.00222 -0.00484 -0.00430 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00017 0.00039 0.00053 0.00087 0.00033 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 -0.00019 0.00035 0.00041 0.00081 0.00059 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00072 0.00131 0.00156 0.00249 0.00068 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 -0.00044 0.00086 0.00104 0.00211 0.00169 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00077 0.00096 0.00080 0.00150 0.00110 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00002 -0.00012 -0.00024 -0.00010 0.00097 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00001 0.00003 0.00007 0.00001 -0.00027 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00003 -0.00006 -0.00007 -0.00018 -0.00021 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 -0.00004 0.00007 0.00009 0.00016 0.00009 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00001 0.00008 0.00014 0.00014 -0.00017 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00018 -0.00014 -0.00003 -0.00013 -0.00022 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 -0.00002 0.00005 0.00006 0.00011 0.00004 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00076 -0.00129 -0.00162 -0.00181 0.00244 + 162 2S 0.00225 -0.00361 -0.00433 -0.00500 0.00602 + 163 3S 0.00447 -0.00608 -0.00608 -0.00846 0.00283 + 164 4S 0.00140 -0.00159 -0.00113 -0.00228 -0.00236 + 165 5S 0.00001 0.00004 0.00009 0.00015 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.00005 0.00008 0.00010 0.00010 -0.00022 + 168 6PZ 0.00006 -0.00010 -0.00011 -0.00016 -0.00005 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY -0.00035 0.00048 0.00049 0.00066 -0.00038 + 171 7PZ -0.00008 0.00006 0.00003 0.00003 -0.00014 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY -0.00055 0.00060 0.00044 0.00062 -0.00012 + 174 8PZ 0.00088 -0.00144 -0.00162 -0.00271 -0.00078 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00077 0.00115 0.00119 0.00187 0.00036 + 177 9PZ -0.00005 -0.00012 -0.00033 -0.00007 0.00132 + 178 10D 0 -0.00003 0.00004 0.00004 0.00005 -0.00002 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 -0.00001 -0.00001 -0.00001 0.00003 + 181 10D+2 -0.00003 0.00004 0.00004 0.00005 -0.00004 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00009 0.00011 0.00010 0.00018 0.00010 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00005 -0.00008 -0.00009 -0.00012 0.00007 + 186 11D+2 -0.00008 0.00011 0.00012 0.00016 -0.00007 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00001 0.00002 0.00003 0.00007 0.00006 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00022 -0.00026 -0.00021 -0.00047 -0.00044 + 191 12D+2 -0.00005 0.00010 0.00014 0.00011 -0.00030 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00003 -0.00003 -0.00003 -0.00005 -0.00001 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00002 -0.00001 0.00000 0.00000 -0.00002 + 196 13F+2 0.00001 -0.00002 -0.00003 -0.00004 0.00001 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00001 -0.00002 -0.00003 -0.00004 0.00001 + 200 14F 0 -0.00005 0.00007 0.00006 0.00009 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00013 0.00017 0.00016 0.00030 0.00018 + 203 14F+2 0.00001 -0.00004 -0.00006 -0.00010 0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 -0.00001 -0.00002 0.00001 + 207 4 H 1S 0.00076 -0.00129 -0.00162 -0.00181 0.00244 + 208 2S 0.00225 -0.00361 -0.00433 -0.00500 0.00602 + 209 3S 0.00447 -0.00608 -0.00608 -0.00846 0.00283 + 210 4S 0.00140 -0.00159 -0.00113 -0.00228 -0.00236 + 211 5S 0.00001 0.00004 0.00009 0.00015 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00005 -0.00008 -0.00010 -0.00010 0.00022 + 214 6PZ 0.00006 -0.00010 -0.00011 -0.00016 -0.00005 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00035 -0.00048 -0.00049 -0.00066 0.00038 + 217 7PZ -0.00008 0.00006 0.00003 0.00003 -0.00014 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00055 -0.00060 -0.00044 -0.00062 0.00012 + 220 8PZ 0.00088 -0.00144 -0.00162 -0.00271 -0.00078 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00077 -0.00115 -0.00119 -0.00187 -0.00036 + 223 9PZ -0.00005 -0.00012 -0.00033 -0.00007 0.00132 + 224 10D 0 -0.00003 0.00004 0.00004 0.00005 -0.00002 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.00001 0.00001 0.00001 0.00001 -0.00003 + 227 10D+2 -0.00003 0.00004 0.00004 0.00005 -0.00004 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00009 0.00011 0.00010 0.00018 0.00010 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00005 0.00008 0.00009 0.00012 -0.00007 + 232 11D+2 -0.00008 0.00011 0.00012 0.00016 -0.00007 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00001 0.00002 0.00003 0.00007 0.00006 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00022 0.00026 0.00021 0.00047 0.00044 + 237 12D+2 -0.00005 0.00010 0.00014 0.00011 -0.00030 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00003 -0.00003 -0.00003 -0.00005 -0.00001 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.00002 0.00001 0.00000 0.00000 0.00002 + 242 13F+2 0.00001 -0.00002 -0.00003 -0.00004 0.00001 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.00001 0.00002 0.00003 0.00004 -0.00001 + 246 14F 0 -0.00005 0.00007 0.00006 0.00009 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00013 -0.00017 -0.00016 -0.00030 -0.00018 + 249 14F+2 0.00001 -0.00004 -0.00006 -0.00010 0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00001 0.00002 -0.00001 + 253 5 H 1S -0.00384 0.00625 0.00680 0.01398 0.01137 + 254 2S -0.00948 0.01539 0.01670 0.03450 0.02834 + 255 3S -0.00107 0.00583 0.00939 0.02038 0.01909 + 256 4S 0.00585 -0.00741 -0.00650 -0.01245 -0.00813 + 257 5S 0.00024 -0.00036 -0.00038 -0.00074 -0.00050 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00037 -0.00060 -0.00065 -0.00131 -0.00101 + 260 6PZ -0.00022 0.00036 0.00040 0.00071 0.00037 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00062 -0.00114 -0.00134 -0.00278 -0.00233 + 263 7PZ -0.00046 0.00075 0.00082 0.00157 0.00104 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00117 0.00090 0.00024 0.00029 -0.00030 + 266 8PZ 0.00143 -0.00162 -0.00124 -0.00270 -0.00229 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00043 0.00057 0.00053 0.00064 -0.00034 + 269 9PZ 0.00084 -0.00109 -0.00096 -0.00237 -0.00270 + 270 10D 0 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00003 -0.00009 -0.00013 -0.00025 -0.00017 + 273 10D+2 0.00003 -0.00008 -0.00011 -0.00022 -0.00019 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00005 -0.00006 -0.00006 -0.00012 -0.00007 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00007 -0.00015 -0.00018 -0.00040 -0.00036 + 278 11D+2 0.00007 -0.00015 -0.00020 -0.00043 -0.00040 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00002 0.00003 0.00003 0.00007 0.00006 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00016 -0.00023 -0.00023 -0.00036 -0.00003 + 283 12D+2 0.00025 -0.00034 -0.00031 -0.00073 -0.00078 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 -0.00002 0.00002 0.00001 0.00001 -0.00002 + 288 13F+2 -0.00005 0.00003 -0.00001 -0.00002 -0.00004 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00002 -0.00001 0.00001 0.00003 0.00005 + 292 14F 0 0.00008 -0.00008 -0.00005 -0.00007 0.00001 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00008 -0.00012 -0.00012 -0.00023 -0.00012 + 295 14F+2 0.00020 -0.00025 -0.00021 -0.00042 -0.00031 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00014 0.00017 0.00014 0.00027 0.00017 + 299 6 H 1S -0.00384 0.00625 0.00680 0.01398 0.01137 + 300 2S -0.00948 0.01539 0.01670 0.03450 0.02834 + 301 3S -0.00107 0.00583 0.00939 0.02038 0.01909 + 302 4S 0.00585 -0.00741 -0.00650 -0.01245 -0.00813 + 303 5S 0.00024 -0.00036 -0.00038 -0.00074 -0.00050 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY -0.00037 0.00060 0.00065 0.00131 0.00101 + 306 6PZ -0.00022 0.00036 0.00040 0.00071 0.00037 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.00062 0.00114 0.00134 0.00278 0.00233 + 309 7PZ -0.00046 0.00075 0.00082 0.00157 0.00104 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00117 -0.00090 -0.00024 -0.00029 0.00030 + 312 8PZ 0.00143 -0.00162 -0.00124 -0.00270 -0.00229 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00043 -0.00057 -0.00053 -0.00064 0.00034 + 315 9PZ 0.00084 -0.00109 -0.00096 -0.00237 -0.00270 + 316 10D 0 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.00003 0.00009 0.00013 0.00025 0.00017 + 319 10D+2 0.00003 -0.00008 -0.00011 -0.00022 -0.00019 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00005 -0.00006 -0.00006 -0.00012 -0.00007 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 -0.00007 0.00015 0.00018 0.00040 0.00036 + 324 11D+2 0.00007 -0.00015 -0.00020 -0.00043 -0.00040 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00002 0.00003 0.00003 0.00007 0.00006 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00016 0.00023 0.00023 0.00036 0.00003 + 329 12D+2 0.00025 -0.00034 -0.00031 -0.00073 -0.00078 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00002 -0.00002 -0.00001 -0.00001 0.00002 + 334 13F+2 -0.00005 0.00003 -0.00001 -0.00002 -0.00004 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 + 338 14F 0 0.00008 -0.00008 -0.00005 -0.00007 0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00008 0.00012 0.00012 0.00023 0.00012 + 341 14F+2 0.00020 -0.00025 -0.00021 -0.00042 -0.00031 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00014 -0.00017 -0.00014 -0.00027 -0.00017 + 86 87 88 89 90 + 86 6S 0.00066 + 87 7PX 0.00000 0.00957 + 88 7PY 0.00000 0.00000 0.01314 + 89 7PZ -0.00097 0.00000 0.00000 0.01458 + 90 8PX 0.00000 0.01857 0.00000 0.00000 0.03603 + 91 8PY 0.00000 0.00000 0.02484 0.00000 0.00000 + 92 8PZ -0.00191 0.00000 0.00000 0.02748 0.00000 + 93 9PX 0.00000 0.02489 0.00000 0.00000 0.04830 + 94 9PY 0.00000 0.00000 0.03804 0.00000 0.00000 + 95 9PZ -0.00367 0.00000 0.00000 0.03391 0.00000 + 96 10PX 0.00000 0.01458 0.00000 0.00000 0.02829 + 97 10PY 0.00000 0.00000 0.02694 0.00000 0.00000 + 98 10PZ -0.00145 0.00000 0.00000 0.01583 0.00000 + 99 11PX 0.00000 0.00100 0.00000 0.00000 0.00194 + 100 11PY 0.00000 0.00000 0.00022 0.00000 0.00000 + 101 11PZ -0.00003 0.00000 0.00000 0.00105 0.00000 + 102 12D 0 0.00001 0.00000 0.00000 0.00079 0.00000 + 103 12D+1 0.00000 0.00045 0.00000 0.00000 0.00088 + 104 12D-1 0.00000 0.00000 -0.00083 0.00000 0.00000 + 105 12D+2 -0.00010 0.00000 0.00000 0.00044 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00004 0.00000 0.00000 0.00218 0.00000 + 108 13D+1 0.00000 0.00186 0.00000 0.00000 0.00361 + 109 13D-1 0.00000 0.00000 -0.00231 0.00000 0.00000 + 110 13D+2 -0.00037 0.00000 0.00000 0.00124 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00052 0.00000 0.00000 0.00519 0.00000 + 113 14D+1 0.00000 0.00219 0.00000 0.00000 0.00426 + 114 14D-1 0.00000 0.00000 -0.00876 0.00000 0.00000 + 115 14D+2 -0.00116 0.00000 0.00000 0.00401 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00029 0.00000 0.00000 0.00396 0.00000 + 118 15D+1 0.00000 0.00038 0.00000 0.00000 0.00073 + 119 15D-1 0.00000 0.00000 -0.00292 0.00000 0.00000 + 120 15D+2 -0.00045 0.00000 0.00000 0.00208 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00004 0.00000 0.00000 0.00019 0.00000 + 123 16F+1 0.00000 0.00023 0.00000 0.00000 0.00046 + 124 16F-1 0.00000 0.00000 0.00009 0.00000 0.00000 + 125 16F+2 0.00006 0.00000 0.00000 -0.00015 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 128 16F-3 0.00000 0.00000 -0.00017 0.00000 0.00000 + 129 17F 0 0.00011 0.00000 0.00000 0.00086 0.00000 + 130 17F+1 0.00000 0.00068 0.00000 0.00000 0.00132 + 131 17F-1 0.00000 0.00000 0.00060 0.00000 0.00000 + 132 17F+2 0.00015 0.00000 0.00000 -0.00051 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 135 17F-3 0.00000 0.00000 -0.00072 0.00000 0.00000 + 136 18F 0 0.00001 0.00000 0.00000 0.00026 0.00000 + 137 18F+1 0.00000 0.00025 0.00000 0.00000 0.00049 + 138 18F-1 0.00000 0.00000 -0.00068 0.00000 0.00000 + 139 18F+2 -0.00009 0.00000 0.00000 -0.00035 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 -0.00006 0.00000 0.00000 -0.00012 + 142 18F-3 0.00000 0.00000 -0.00116 0.00000 0.00000 + 143 19G 0 -0.00001 0.00000 0.00000 0.00028 0.00000 + 144 19G+1 0.00000 0.00013 0.00000 0.00000 0.00026 + 145 19G-1 0.00000 0.00000 0.00027 0.00000 0.00000 + 146 19G+2 -0.00002 0.00000 0.00000 0.00012 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00011 0.00000 0.00000 + 150 19G+4 0.00001 0.00000 0.00000 0.00001 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00001 0.00000 0.00000 0.00030 0.00000 + 153 20G+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 154 20G-1 0.00000 0.00000 0.00023 0.00000 0.00000 + 155 20G+2 -0.00001 0.00000 0.00000 0.00014 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00004 0.00000 0.00000 0.00008 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00001 0.00000 0.00000 0.00001 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00041 0.00000 -0.00037 -0.00109 0.00000 + 162 2S -0.00104 0.00000 -0.00114 -0.00295 0.00000 + 163 3S -0.00093 0.00000 0.00276 -0.00379 0.00000 + 164 4S 0.00014 0.00000 0.00054 -0.00077 0.00000 + 165 5S 0.00003 0.00000 -0.00025 -0.00003 0.00000 + 166 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 167 6PY 0.00003 0.00000 0.00002 0.00006 0.00000 + 168 6PZ 0.00001 0.00000 -0.00002 -0.00013 0.00000 + 169 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 170 7PY 0.00010 0.00000 -0.00013 0.00027 0.00000 + 171 7PZ 0.00004 0.00000 -0.00013 -0.00009 0.00000 + 172 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 173 8PY 0.00002 0.00000 -0.00135 0.00046 0.00000 + 174 8PZ -0.00024 0.00000 -0.00077 -0.00021 0.00000 + 175 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 176 9PY 0.00010 0.00000 -0.00045 0.00068 0.00000 + 177 9PZ -0.00004 0.00000 -0.00205 -0.00090 0.00000 + 178 10D 0 0.00000 0.00000 0.00001 0.00003 0.00000 + 179 10D+1 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 180 10D-1 -0.00001 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 182 10D-2 0.00000 -0.00005 0.00000 0.00000 -0.00010 + 183 11D 0 0.00002 0.00000 0.00004 -0.00002 0.00000 + 184 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 185 11D-1 -0.00002 0.00000 0.00000 -0.00006 0.00000 + 186 11D+2 0.00002 0.00000 -0.00008 0.00007 0.00000 + 187 11D-2 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 188 12D 0 0.00000 0.00000 0.00021 -0.00001 0.00000 + 189 12D+1 0.00000 -0.00017 0.00000 0.00000 -0.00034 + 190 12D-1 -0.00005 0.00000 0.00006 0.00023 0.00000 + 191 12D+2 0.00002 0.00000 -0.00017 0.00023 0.00000 + 192 12D-2 0.00000 -0.00007 0.00000 0.00000 -0.00014 + 193 13F 0 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 194 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 195 13F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 197 13F-2 0.00000 0.00003 0.00000 0.00000 0.00005 + 198 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 199 13F-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 200 14F 0 0.00000 0.00000 -0.00006 0.00006 0.00000 + 201 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 202 14F-1 0.00003 0.00000 0.00001 -0.00005 0.00000 + 203 14F+2 -0.00002 0.00000 -0.00002 0.00000 0.00000 + 204 14F-2 0.00000 0.00004 0.00000 0.00000 0.00007 + 205 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 206 14F-3 -0.00001 0.00000 -0.00001 0.00002 0.00000 + 207 4 H 1S -0.00041 0.00000 0.00037 -0.00109 0.00000 + 208 2S -0.00104 0.00000 0.00114 -0.00295 0.00000 + 209 3S -0.00093 0.00000 -0.00276 -0.00379 0.00000 + 210 4S 0.00014 0.00000 -0.00054 -0.00077 0.00000 + 211 5S 0.00003 0.00000 0.00025 -0.00003 0.00000 + 212 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 213 6PY -0.00003 0.00000 0.00002 -0.00006 0.00000 + 214 6PZ 0.00001 0.00000 0.00002 -0.00013 0.00000 + 215 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 216 7PY -0.00010 0.00000 -0.00013 -0.00027 0.00000 + 217 7PZ 0.00004 0.00000 0.00013 -0.00009 0.00000 + 218 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 219 8PY -0.00002 0.00000 -0.00135 -0.00046 0.00000 + 220 8PZ -0.00024 0.00000 0.00077 -0.00021 0.00000 + 221 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 222 9PY -0.00010 0.00000 -0.00045 -0.00068 0.00000 + 223 9PZ -0.00004 0.00000 0.00205 -0.00090 0.00000 + 224 10D 0 0.00000 0.00000 -0.00001 0.00003 0.00000 + 225 10D+1 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 226 10D-1 0.00001 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 228 10D-2 0.00000 0.00005 0.00000 0.00000 0.00010 + 229 11D 0 0.00002 0.00000 -0.00004 -0.00002 0.00000 + 230 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 231 11D-1 0.00002 0.00000 0.00000 0.00006 0.00000 + 232 11D+2 0.00002 0.00000 0.00008 0.00007 0.00000 + 233 11D-2 0.00000 0.00019 0.00000 0.00000 0.00037 + 234 12D 0 0.00000 0.00000 -0.00021 -0.00001 0.00000 + 235 12D+1 0.00000 -0.00017 0.00000 0.00000 -0.00034 + 236 12D-1 0.00005 0.00000 0.00006 -0.00023 0.00000 + 237 12D+2 0.00002 0.00000 0.00017 0.00023 0.00000 + 238 12D-2 0.00000 0.00007 0.00000 0.00000 0.00014 + 239 13F 0 0.00000 0.00000 0.00001 -0.00001 0.00000 + 240 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 241 13F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 243 13F-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 244 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 245 13F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 246 14F 0 0.00000 0.00000 0.00006 0.00006 0.00000 + 247 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 248 14F-1 -0.00003 0.00000 0.00001 0.00005 0.00000 + 249 14F+2 -0.00002 0.00000 0.00002 0.00000 0.00000 + 250 14F-2 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 251 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 252 14F-3 0.00001 0.00000 -0.00001 -0.00002 0.00000 + 253 5 H 1S 0.00108 0.00000 0.00631 -0.00393 0.00000 + 254 2S 0.00269 0.00000 0.01621 -0.01004 0.00000 + 255 3S 0.00177 0.00000 0.01132 -0.00897 0.00000 + 256 4S -0.00082 0.00000 -0.00727 0.00105 0.00000 + 257 5S -0.00006 0.00000 -0.00001 0.00012 0.00000 + 258 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 259 6PY -0.00010 0.00000 -0.00028 0.00031 0.00000 + 260 6PZ 0.00004 0.00000 0.00031 0.00003 0.00000 + 261 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 262 7PY -0.00022 0.00000 -0.00096 0.00089 0.00000 + 263 7PZ 0.00011 0.00000 0.00085 -0.00020 0.00000 + 264 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 265 8PY 0.00000 0.00000 0.00166 0.00053 0.00000 + 266 8PZ -0.00027 0.00000 -0.00068 0.00118 0.00000 + 267 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 268 9PY -0.00002 0.00000 0.00208 0.00090 0.00000 + 269 9PZ -0.00019 0.00000 -0.00040 0.00134 0.00000 + 270 10D 0 0.00000 0.00000 0.00001 0.00005 0.00000 + 271 10D+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 272 10D-1 -0.00002 0.00000 -0.00012 0.00004 0.00000 + 273 10D+2 -0.00002 0.00000 -0.00007 0.00007 0.00000 + 274 10D-2 0.00000 -0.00005 0.00000 0.00000 -0.00010 + 275 11D 0 -0.00001 0.00000 0.00003 0.00003 0.00000 + 276 11D+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 277 11D-1 -0.00003 0.00000 -0.00024 0.00015 0.00000 + 278 11D+2 -0.00004 0.00000 -0.00022 0.00018 0.00000 + 279 11D-2 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 280 12D 0 0.00000 0.00000 0.00042 -0.00001 0.00000 + 281 12D+1 0.00000 0.00017 0.00000 0.00000 0.00034 + 282 12D-1 -0.00003 0.00000 -0.00026 -0.00008 0.00000 + 283 12D+2 -0.00006 0.00000 -0.00005 0.00038 0.00000 + 284 12D-2 0.00000 -0.00007 0.00000 0.00000 -0.00014 + 285 13F 0 0.00000 0.00000 -0.00003 0.00002 0.00000 + 286 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 287 13F-1 0.00000 0.00000 -0.00001 0.00002 0.00000 + 288 13F+2 0.00000 0.00000 -0.00006 0.00003 0.00000 + 289 13F-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 290 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 291 13F-3 0.00000 0.00000 0.00005 -0.00003 0.00000 + 292 14F 0 0.00000 0.00000 -0.00002 -0.00006 0.00000 + 293 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 294 14F-1 -0.00002 0.00000 -0.00011 0.00005 0.00000 + 295 14F+2 -0.00003 0.00000 -0.00012 0.00009 0.00000 + 296 14F-2 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 297 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 298 14F-3 0.00002 0.00000 0.00011 -0.00003 0.00000 + 299 6 H 1S 0.00108 0.00000 -0.00631 -0.00393 0.00000 + 300 2S 0.00269 0.00000 -0.01621 -0.01004 0.00000 + 301 3S 0.00177 0.00000 -0.01132 -0.00897 0.00000 + 302 4S -0.00082 0.00000 0.00727 0.00105 0.00000 + 303 5S -0.00006 0.00000 0.00001 0.00012 0.00000 + 304 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 305 6PY 0.00010 0.00000 -0.00028 -0.00031 0.00000 + 306 6PZ 0.00004 0.00000 -0.00031 0.00003 0.00000 + 307 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 308 7PY 0.00022 0.00000 -0.00096 -0.00089 0.00000 + 309 7PZ 0.00011 0.00000 -0.00085 -0.00020 0.00000 + 310 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 311 8PY 0.00000 0.00000 0.00166 -0.00053 0.00000 + 312 8PZ -0.00027 0.00000 0.00068 0.00118 0.00000 + 313 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 314 9PY 0.00002 0.00000 0.00208 -0.00090 0.00000 + 315 9PZ -0.00019 0.00000 0.00040 0.00134 0.00000 + 316 10D 0 0.00000 0.00000 -0.00001 0.00005 0.00000 + 317 10D+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 318 10D-1 0.00002 0.00000 -0.00012 -0.00004 0.00000 + 319 10D+2 -0.00002 0.00000 0.00007 0.00007 0.00000 + 320 10D-2 0.00000 0.00005 0.00000 0.00000 0.00010 + 321 11D 0 -0.00001 0.00000 -0.00003 0.00003 0.00000 + 322 11D+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 323 11D-1 0.00003 0.00000 -0.00024 -0.00015 0.00000 + 324 11D+2 -0.00004 0.00000 0.00022 0.00018 0.00000 + 325 11D-2 0.00000 0.00019 0.00000 0.00000 0.00037 + 326 12D 0 0.00000 0.00000 -0.00042 -0.00001 0.00000 + 327 12D+1 0.00000 0.00017 0.00000 0.00000 0.00034 + 328 12D-1 0.00003 0.00000 -0.00026 0.00008 0.00000 + 329 12D+2 -0.00006 0.00000 0.00005 0.00038 0.00000 + 330 12D-2 0.00000 0.00007 0.00000 0.00000 0.00014 + 331 13F 0 0.00000 0.00000 0.00003 0.00002 0.00000 + 332 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 333 13F-1 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 334 13F+2 0.00000 0.00000 0.00006 0.00003 0.00000 + 335 13F-2 0.00000 0.00003 0.00000 0.00000 0.00005 + 336 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 337 13F-3 0.00000 0.00000 0.00005 0.00003 0.00000 + 338 14F 0 0.00000 0.00000 0.00002 -0.00006 0.00000 + 339 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 340 14F-1 0.00002 0.00000 -0.00011 -0.00005 0.00000 + 341 14F+2 -0.00003 0.00000 0.00012 0.00009 0.00000 + 342 14F-2 0.00000 0.00004 0.00000 0.00000 0.00007 + 343 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 344 14F-3 -0.00002 0.00000 0.00011 0.00003 0.00000 + 91 92 93 94 95 + 91 8PY 0.04694 + 92 8PZ 0.00000 0.05182 + 93 9PX 0.00000 0.00000 0.06474 + 94 9PY 0.07187 0.00000 0.00000 0.11132 + 95 9PZ 0.00000 0.06412 0.00000 0.00000 0.08225 + 96 10PX 0.00000 0.00000 0.03792 0.00000 0.00000 + 97 10PY 0.05090 0.00000 0.00000 0.08094 0.00000 + 98 10PZ 0.00000 0.02992 0.00000 0.00000 0.03768 + 99 11PX 0.00000 0.00000 0.00259 0.00000 0.00000 + 100 11PY 0.00042 0.00000 0.00000 0.00061 0.00000 + 101 11PZ 0.00000 0.00197 0.00000 0.00000 0.00234 + 102 12D 0 0.00000 0.00148 0.00000 0.00000 0.00170 + 103 12D+1 0.00000 0.00000 0.00118 0.00000 0.00000 + 104 12D-1 -0.00156 0.00000 0.00000 -0.00254 0.00000 + 105 12D+2 0.00000 0.00085 0.00000 0.00000 0.00121 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00408 0.00000 0.00000 0.00466 + 108 13D+1 0.00000 0.00000 0.00484 0.00000 0.00000 + 109 13D-1 -0.00436 0.00000 0.00000 -0.00713 0.00000 + 110 13D+2 0.00000 0.00239 0.00000 0.00000 0.00357 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00977 0.00000 0.00000 0.01254 + 113 14D+1 0.00000 0.00000 0.00570 0.00000 0.00000 + 114 14D-1 -0.01655 0.00000 0.00000 -0.02670 0.00000 + 115 14D+2 0.00000 0.00769 0.00000 0.00000 0.01144 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00747 0.00000 0.00000 0.00925 + 118 15D+1 0.00000 0.00000 0.00098 0.00000 0.00000 + 119 15D-1 -0.00553 0.00000 0.00000 -0.00766 0.00000 + 120 15D+2 0.00000 0.00397 0.00000 0.00000 0.00560 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00034 0.00000 0.00000 0.00030 + 123 16F+1 0.00000 0.00000 0.00061 0.00000 0.00000 + 124 16F-1 0.00018 0.00000 0.00000 0.00023 0.00000 + 125 16F+2 0.00000 -0.00029 0.00000 0.00000 -0.00046 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00007 0.00000 0.00000 + 128 16F-3 -0.00032 0.00000 0.00000 -0.00050 0.00000 + 129 17F 0 0.00000 0.00159 0.00000 0.00000 0.00161 + 130 17F+1 0.00000 0.00000 0.00177 0.00000 0.00000 + 131 17F-1 0.00114 0.00000 0.00000 0.00176 0.00000 + 132 17F+2 0.00000 -0.00099 0.00000 0.00000 -0.00147 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.00021 0.00000 0.00000 + 135 17F-3 -0.00136 0.00000 0.00000 -0.00215 0.00000 + 136 18F 0 0.00000 0.00047 0.00000 0.00000 0.00056 + 137 18F+1 0.00000 0.00000 0.00065 0.00000 0.00000 + 138 18F-1 -0.00128 0.00000 0.00000 -0.00189 0.00000 + 139 18F+2 0.00000 -0.00067 0.00000 0.00000 -0.00051 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.00016 0.00000 0.00000 + 142 18F-3 -0.00218 0.00000 0.00000 -0.00360 0.00000 + 143 19G 0 0.00000 0.00053 0.00000 0.00000 0.00064 + 144 19G+1 0.00000 0.00000 0.00035 0.00000 0.00000 + 145 19G-1 0.00051 0.00000 0.00000 0.00078 0.00000 + 146 19G+2 0.00000 0.00023 0.00000 0.00000 0.00030 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00021 0.00000 0.00000 0.00034 0.00000 + 150 19G+4 0.00000 0.00001 0.00000 0.00000 -0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00057 0.00000 0.00000 0.00069 + 153 20G+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 154 20G-1 0.00044 0.00000 0.00000 0.00064 0.00000 + 155 20G+2 0.00000 0.00027 0.00000 0.00000 0.00034 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00010 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 -0.00003 0.00000 + 159 20G+4 0.00000 0.00002 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00070 -0.00207 0.00000 -0.00304 -0.00125 + 162 2S -0.00214 -0.00559 0.00000 -0.00833 -0.00356 + 163 3S 0.00523 -0.00710 0.00000 0.00454 -0.00574 + 164 4S 0.00101 -0.00139 0.00000 0.00382 -0.00211 + 165 5S -0.00047 -0.00006 0.00000 -0.00072 -0.00015 + 166 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 167 6PY 0.00003 0.00011 0.00000 0.00013 0.00003 + 168 6PZ -0.00004 -0.00025 0.00000 0.00003 -0.00032 + 169 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 170 7PY -0.00025 0.00051 0.00000 -0.00008 0.00032 + 171 7PZ -0.00025 -0.00017 0.00000 -0.00012 -0.00030 + 172 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 173 8PY -0.00256 0.00087 0.00000 -0.00445 0.00095 + 174 8PZ -0.00145 -0.00037 0.00000 -0.00244 0.00015 + 175 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 176 9PY -0.00084 0.00126 0.00000 -0.00194 0.00124 + 177 9PZ -0.00387 -0.00171 0.00000 -0.00609 -0.00184 + 178 10D 0 0.00001 0.00006 0.00000 0.00001 0.00006 + 179 10D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 180 10D-1 0.00000 0.00002 0.00000 -0.00003 0.00004 + 181 10D+2 0.00001 0.00005 0.00000 0.00003 0.00003 + 182 10D-2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 183 11D 0 0.00007 -0.00004 0.00000 0.00010 -0.00008 + 184 11D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 185 11D-1 0.00001 -0.00012 0.00000 -0.00007 -0.00009 + 186 11D+2 -0.00015 0.00014 0.00000 -0.00017 0.00011 + 187 11D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 188 12D 0 0.00041 -0.00003 0.00000 0.00050 -0.00004 + 189 12D+1 0.00000 0.00000 -0.00045 0.00000 0.00000 + 190 12D-1 0.00011 0.00043 0.00000 0.00009 0.00060 + 191 12D+2 -0.00033 0.00043 0.00000 -0.00049 0.00044 + 192 12D-2 0.00000 0.00000 -0.00019 0.00000 0.00000 + 193 13F 0 -0.00001 -0.00001 0.00000 -0.00003 0.00000 + 194 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 195 13F-1 0.00001 0.00004 0.00000 0.00001 0.00005 + 196 13F+2 0.00000 -0.00004 0.00000 -0.00002 -0.00004 + 197 13F-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 199 13F-3 0.00000 -0.00004 0.00000 -0.00001 -0.00005 + 200 14F 0 -0.00012 0.00011 0.00000 -0.00019 0.00012 + 201 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 202 14F-1 0.00002 -0.00009 0.00000 0.00006 -0.00017 + 203 14F+2 -0.00004 0.00000 0.00000 -0.00009 0.00005 + 204 14F-2 0.00000 0.00000 0.00010 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 206 14F-3 -0.00002 0.00004 0.00000 -0.00007 0.00007 + 207 4 H 1S 0.00070 -0.00207 0.00000 0.00304 -0.00125 + 208 2S 0.00214 -0.00559 0.00000 0.00833 -0.00356 + 209 3S -0.00523 -0.00710 0.00000 -0.00454 -0.00574 + 210 4S -0.00101 -0.00139 0.00000 -0.00382 -0.00211 + 211 5S 0.00047 -0.00006 0.00000 0.00072 -0.00015 + 212 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 213 6PY 0.00003 -0.00011 0.00000 0.00013 -0.00003 + 214 6PZ 0.00004 -0.00025 0.00000 -0.00003 -0.00032 + 215 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 216 7PY -0.00025 -0.00051 0.00000 -0.00008 -0.00032 + 217 7PZ 0.00025 -0.00017 0.00000 0.00012 -0.00030 + 218 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 219 8PY -0.00256 -0.00087 0.00000 -0.00445 -0.00095 + 220 8PZ 0.00145 -0.00037 0.00000 0.00244 0.00015 + 221 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 222 9PY -0.00084 -0.00126 0.00000 -0.00194 -0.00124 + 223 9PZ 0.00387 -0.00171 0.00000 0.00609 -0.00184 + 224 10D 0 -0.00001 0.00006 0.00000 -0.00001 0.00006 + 225 10D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 226 10D-1 0.00000 -0.00002 0.00000 -0.00003 -0.00004 + 227 10D+2 -0.00001 0.00005 0.00000 -0.00003 0.00003 + 228 10D-2 0.00000 0.00000 0.00014 0.00000 0.00000 + 229 11D 0 -0.00007 -0.00004 0.00000 -0.00010 -0.00008 + 230 11D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 231 11D-1 0.00001 0.00012 0.00000 -0.00007 0.00009 + 232 11D+2 0.00015 0.00014 0.00000 0.00017 0.00011 + 233 11D-2 0.00000 0.00000 0.00049 0.00000 0.00000 + 234 12D 0 -0.00041 -0.00003 0.00000 -0.00050 -0.00004 + 235 12D+1 0.00000 0.00000 -0.00045 0.00000 0.00000 + 236 12D-1 0.00011 -0.00043 0.00000 0.00009 -0.00060 + 237 12D+2 0.00033 0.00043 0.00000 0.00049 0.00044 + 238 12D-2 0.00000 0.00000 0.00019 0.00000 0.00000 + 239 13F 0 0.00001 -0.00001 0.00000 0.00003 0.00000 + 240 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 241 13F-1 0.00001 -0.00004 0.00000 0.00001 -0.00005 + 242 13F+2 0.00000 -0.00004 0.00000 0.00002 -0.00004 + 243 13F-2 0.00000 0.00000 -0.00007 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 245 13F-3 0.00000 0.00004 0.00000 -0.00001 0.00005 + 246 14F 0 0.00012 0.00011 0.00000 0.00019 0.00012 + 247 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 248 14F-1 0.00002 0.00009 0.00000 0.00006 0.00017 + 249 14F+2 0.00004 0.00000 0.00000 0.00009 0.00005 + 250 14F-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 252 14F-3 -0.00002 -0.00004 0.00000 -0.00007 -0.00007 + 253 5 H 1S 0.01192 -0.00754 0.00000 0.01849 -0.01105 + 254 2S 0.03063 -0.01925 0.00000 0.04756 -0.02807 + 255 3S 0.02139 -0.01708 0.00000 0.03211 -0.02364 + 256 4S -0.01374 0.00212 0.00000 -0.02135 0.00420 + 257 5S -0.00002 0.00024 0.00000 0.00005 0.00040 + 258 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 259 6PY -0.00052 0.00060 0.00000 -0.00081 0.00091 + 260 6PZ 0.00058 0.00006 0.00000 0.00088 -0.00003 + 261 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 262 7PY -0.00181 0.00169 0.00000 -0.00274 0.00245 + 263 7PZ 0.00160 -0.00038 0.00000 0.00243 -0.00069 + 264 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 265 8PY 0.00313 0.00098 0.00000 0.00525 0.00115 + 266 8PZ -0.00128 0.00224 0.00000 -0.00221 0.00321 + 267 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 268 9PY 0.00392 0.00169 0.00000 0.00619 0.00201 + 269 9PZ -0.00076 0.00255 0.00000 -0.00181 0.00335 + 270 10D 0 0.00001 0.00009 0.00000 0.00002 0.00012 + 271 10D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 272 10D-1 -0.00022 0.00007 0.00000 -0.00034 0.00012 + 273 10D+2 -0.00013 0.00014 0.00000 -0.00020 0.00020 + 274 10D-2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 275 11D 0 0.00005 0.00006 0.00000 0.00006 0.00010 + 276 11D+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 277 11D-1 -0.00045 0.00029 0.00000 -0.00069 0.00041 + 278 11D+2 -0.00041 0.00035 0.00000 -0.00061 0.00048 + 279 11D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 280 12D 0 0.00080 -0.00003 0.00000 0.00116 -0.00004 + 281 12D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 282 12D-1 -0.00049 -0.00014 0.00000 -0.00074 -0.00008 + 283 12D+2 -0.00009 0.00072 0.00000 -0.00009 0.00096 + 284 12D-2 0.00000 0.00000 -0.00019 0.00000 0.00000 + 285 13F 0 -0.00005 0.00003 0.00000 -0.00008 0.00005 + 286 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 287 13F-1 -0.00001 0.00004 0.00000 -0.00002 0.00004 + 288 13F+2 -0.00011 0.00006 0.00000 -0.00017 0.00008 + 289 13F-2 0.00000 0.00000 -0.00007 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 291 13F-3 0.00009 -0.00007 0.00000 0.00014 -0.00008 + 292 14F 0 -0.00004 -0.00012 0.00000 -0.00008 -0.00013 + 293 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 294 14F-1 -0.00021 0.00009 0.00000 -0.00032 0.00016 + 295 14F+2 -0.00023 0.00017 0.00000 -0.00037 0.00027 + 296 14F-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 298 14F-3 0.00022 -0.00006 0.00000 0.00034 -0.00011 + 299 6 H 1S -0.01192 -0.00754 0.00000 -0.01849 -0.01105 + 300 2S -0.03063 -0.01925 0.00000 -0.04756 -0.02807 + 301 3S -0.02139 -0.01708 0.00000 -0.03211 -0.02364 + 302 4S 0.01374 0.00212 0.00000 0.02135 0.00420 + 303 5S 0.00002 0.00024 0.00000 -0.00005 0.00040 + 304 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 305 6PY -0.00052 -0.00060 0.00000 -0.00081 -0.00091 + 306 6PZ -0.00058 0.00006 0.00000 -0.00088 -0.00003 + 307 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 308 7PY -0.00181 -0.00169 0.00000 -0.00274 -0.00245 + 309 7PZ -0.00160 -0.00038 0.00000 -0.00243 -0.00069 + 310 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 311 8PY 0.00313 -0.00098 0.00000 0.00525 -0.00115 + 312 8PZ 0.00128 0.00224 0.00000 0.00221 0.00321 + 313 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 314 9PY 0.00392 -0.00169 0.00000 0.00619 -0.00201 + 315 9PZ 0.00076 0.00255 0.00000 0.00181 0.00335 + 316 10D 0 -0.00001 0.00009 0.00000 -0.00002 0.00012 + 317 10D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 318 10D-1 -0.00022 -0.00007 0.00000 -0.00034 -0.00012 + 319 10D+2 0.00013 0.00014 0.00000 0.00020 0.00020 + 320 10D-2 0.00000 0.00000 0.00014 0.00000 0.00000 + 321 11D 0 -0.00005 0.00006 0.00000 -0.00006 0.00010 + 322 11D+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 323 11D-1 -0.00045 -0.00029 0.00000 -0.00069 -0.00041 + 324 11D+2 0.00041 0.00035 0.00000 0.00061 0.00048 + 325 11D-2 0.00000 0.00000 0.00049 0.00000 0.00000 + 326 12D 0 -0.00080 -0.00003 0.00000 -0.00116 -0.00004 + 327 12D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 328 12D-1 -0.00049 0.00014 0.00000 -0.00074 0.00008 + 329 12D+2 0.00009 0.00072 0.00000 0.00009 0.00096 + 330 12D-2 0.00000 0.00000 0.00019 0.00000 0.00000 + 331 13F 0 0.00005 0.00003 0.00000 0.00008 0.00005 + 332 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 333 13F-1 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 + 334 13F+2 0.00011 0.00006 0.00000 0.00017 0.00008 + 335 13F-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 337 13F-3 0.00009 0.00007 0.00000 0.00014 0.00008 + 338 14F 0 0.00004 -0.00012 0.00000 0.00008 -0.00013 + 339 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 340 14F-1 -0.00021 -0.00009 0.00000 -0.00032 -0.00016 + 341 14F+2 0.00023 0.00017 0.00000 0.00037 0.00027 + 342 14F-2 0.00000 0.00000 0.00010 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 344 14F-3 0.00022 0.00006 0.00000 0.00034 0.00011 + 96 97 98 99 100 + 96 10PX 0.02221 + 97 10PY 0.00000 0.06232 + 98 10PZ 0.00000 0.00000 0.01785 + 99 11PX 0.00152 0.00000 0.00000 0.00010 + 100 11PY 0.00000 0.00037 0.00000 0.00000 0.00001 + 101 11PZ 0.00000 0.00000 0.00114 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00078 0.00000 0.00000 + 103 12D+1 0.00069 0.00000 0.00000 0.00005 0.00000 + 104 12D-1 0.00000 -0.00205 0.00000 0.00000 -0.00001 + 105 12D+2 0.00000 0.00000 0.00055 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00213 0.00000 0.00000 + 108 13D+1 0.00283 0.00000 0.00000 0.00019 0.00000 + 109 13D-1 0.00000 -0.00582 0.00000 0.00000 -0.00002 + 110 13D+2 0.00000 0.00000 0.00162 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00535 0.00000 0.00000 + 113 14D+1 0.00334 0.00000 0.00000 0.00023 0.00000 + 114 14D-1 0.00000 -0.02116 0.00000 0.00000 -0.00011 + 115 14D+2 0.00000 0.00000 0.00496 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00436 0.00000 0.00000 + 118 15D+1 0.00057 0.00000 0.00000 0.00004 0.00000 + 119 15D-1 0.00000 -0.00408 0.00000 0.00000 -0.00007 + 120 15D+2 0.00000 0.00000 0.00243 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00015 0.00000 0.00000 + 123 16F+1 0.00036 0.00000 0.00000 0.00002 0.00000 + 124 16F-1 0.00000 0.00009 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 -0.00021 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 -0.00036 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00076 0.00000 0.00000 + 130 17F+1 0.00104 0.00000 0.00000 0.00007 0.00000 + 131 17F-1 0.00000 0.00127 0.00000 0.00000 0.00001 + 132 17F+2 0.00000 0.00000 -0.00069 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 -0.00013 0.00000 0.00000 -0.00001 0.00000 + 135 17F-3 0.00000 -0.00162 0.00000 0.00000 -0.00001 + 136 18F 0 0.00000 0.00000 0.00006 0.00000 0.00000 + 137 18F+1 0.00038 0.00000 0.00000 0.00003 0.00000 + 138 18F-1 0.00000 -0.00122 0.00000 0.00000 -0.00001 + 139 18F+2 0.00000 0.00000 -0.00056 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 -0.00009 0.00000 0.00000 -0.00001 0.00000 + 142 18F-3 0.00000 -0.00296 0.00000 0.00000 -0.00001 + 143 19G 0 0.00000 0.00000 0.00031 0.00000 0.00000 + 144 19G+1 0.00020 0.00000 0.00000 0.00001 0.00000 + 145 19G-1 0.00000 0.00055 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00014 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00026 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00031 0.00000 0.00000 + 153 20G+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 154 20G-1 0.00000 0.00039 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00016 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00006 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.00008 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00001 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00543 -0.00173 0.00000 0.00005 + 162 2S 0.00000 -0.01432 -0.00453 0.00000 0.00014 + 163 3S 0.00000 -0.00255 -0.00469 0.00000 0.00015 + 164 4S 0.00000 0.00648 -0.00021 0.00000 -0.00006 + 165 5S 0.00000 -0.00052 -0.00001 0.00000 0.00000 + 166 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 167 6PY 0.00000 0.00024 0.00012 0.00000 0.00000 + 168 6PZ 0.00000 0.00018 -0.00011 0.00000 0.00000 + 169 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 170 7PY 0.00000 0.00043 0.00039 0.00000 -0.00001 + 171 7PZ 0.00000 0.00035 -0.00004 0.00000 -0.00001 + 172 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 173 8PY 0.00000 -0.00405 0.00048 0.00000 -0.00001 + 174 8PZ 0.00000 -0.00210 -0.00021 0.00000 -0.00001 + 175 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 176 9PY 0.00000 -0.00246 0.00064 0.00000 0.00001 + 177 9PZ 0.00000 -0.00458 -0.00111 0.00000 -0.00003 + 178 10D 0 0.00000 0.00001 0.00004 0.00000 0.00000 + 179 10D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.00008 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00006 0.00003 0.00000 0.00000 + 182 10D-2 -0.00008 0.00000 0.00000 -0.00001 0.00000 + 183 11D 0 0.00000 0.00006 -0.00003 0.00000 0.00000 + 184 11D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 185 11D-1 0.00000 -0.00017 -0.00008 0.00000 0.00000 + 186 11D+2 0.00000 -0.00001 0.00009 0.00000 0.00000 + 187 11D-2 -0.00029 0.00000 0.00000 -0.00002 0.00000 + 188 12D 0 0.00000 0.00014 -0.00002 0.00000 0.00001 + 189 12D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 190 12D-1 0.00000 -0.00007 0.00026 0.00000 0.00000 + 191 12D+2 0.00000 -0.00033 0.00028 0.00000 0.00000 + 192 12D-2 -0.00011 0.00000 0.00000 -0.00001 0.00000 + 193 13F 0 0.00000 -0.00003 -0.00001 0.00000 0.00000 + 194 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00002 0.00000 0.00000 + 196 13F+2 0.00000 -0.00005 -0.00002 0.00000 0.00000 + 197 13F-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 200 14F 0 0.00000 -0.00015 0.00006 0.00000 0.00000 + 201 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 202 14F-1 0.00000 0.00010 -0.00006 0.00000 0.00000 + 203 14F+2 0.00000 -0.00013 -0.00001 0.00000 0.00000 + 204 14F-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.00011 0.00002 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00543 -0.00173 0.00000 -0.00005 + 208 2S 0.00000 0.01432 -0.00453 0.00000 -0.00014 + 209 3S 0.00000 0.00255 -0.00469 0.00000 -0.00015 + 210 4S 0.00000 -0.00648 -0.00021 0.00000 0.00006 + 211 5S 0.00000 0.00052 -0.00001 0.00000 0.00000 + 212 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 213 6PY 0.00000 0.00024 -0.00012 0.00000 0.00000 + 214 6PZ 0.00000 -0.00018 -0.00011 0.00000 0.00000 + 215 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 0.00043 -0.00039 0.00000 -0.00001 + 217 7PZ 0.00000 -0.00035 -0.00004 0.00000 0.00001 + 218 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 219 8PY 0.00000 -0.00405 -0.00048 0.00000 -0.00001 + 220 8PZ 0.00000 0.00210 -0.00021 0.00000 0.00001 + 221 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 222 9PY 0.00000 -0.00246 -0.00064 0.00000 0.00001 + 223 9PZ 0.00000 0.00458 -0.00111 0.00000 0.00003 + 224 10D 0 0.00000 -0.00001 0.00004 0.00000 0.00000 + 225 10D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.00008 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 -0.00006 0.00003 0.00000 0.00000 + 228 10D-2 0.00008 0.00000 0.00000 0.00001 0.00000 + 229 11D 0 0.00000 -0.00006 -0.00003 0.00000 0.00000 + 230 11D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 231 11D-1 0.00000 -0.00017 0.00008 0.00000 0.00000 + 232 11D+2 0.00000 0.00001 0.00009 0.00000 0.00000 + 233 11D-2 0.00029 0.00000 0.00000 0.00002 0.00000 + 234 12D 0 0.00000 -0.00014 -0.00002 0.00000 -0.00001 + 235 12D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 236 12D-1 0.00000 -0.00007 -0.00026 0.00000 0.00000 + 237 12D+2 0.00000 0.00033 0.00028 0.00000 0.00000 + 238 12D-2 0.00011 0.00000 0.00000 0.00001 0.00000 + 239 13F 0 0.00000 0.00003 -0.00001 0.00000 0.00000 + 240 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00001 -0.00002 0.00000 0.00000 + 242 13F+2 0.00000 0.00005 -0.00002 0.00000 0.00000 + 243 13F-2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 -0.00003 0.00003 0.00000 0.00000 + 246 14F 0 0.00000 0.00015 0.00006 0.00000 0.00000 + 247 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 248 14F-1 0.00000 0.00010 0.00006 0.00000 0.00000 + 249 14F+2 0.00000 0.00013 -0.00001 0.00000 0.00000 + 250 14F-2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00011 -0.00002 0.00000 0.00000 + 253 5 H 1S 0.00000 0.01349 -0.00502 0.00000 0.00010 + 254 2S 0.00000 0.03477 -0.01275 0.00000 0.00026 + 255 3S 0.00000 0.02167 -0.01069 0.00000 0.00021 + 256 4S 0.00000 -0.01562 0.00190 0.00000 -0.00011 + 257 5S 0.00000 0.00016 0.00017 0.00000 0.00000 + 258 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 259 6PY 0.00000 -0.00059 0.00041 0.00000 0.00000 + 260 6PZ 0.00000 0.00062 0.00000 0.00000 0.00001 + 261 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 262 7PY 0.00000 -0.00191 0.00110 0.00000 -0.00002 + 263 7PZ 0.00000 0.00168 -0.00030 0.00000 0.00002 + 264 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 265 8PY 0.00000 0.00447 0.00055 0.00000 0.00001 + 266 8PZ 0.00000 -0.00198 0.00134 0.00000 0.00000 + 267 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 268 9PY 0.00000 0.00468 0.00090 0.00000 0.00003 + 269 9PZ 0.00000 -0.00235 0.00162 0.00000 0.00001 + 270 10D 0 0.00000 0.00001 0.00005 0.00000 0.00000 + 271 10D+1 0.00006 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 -0.00024 0.00005 0.00000 0.00000 + 273 10D+2 0.00000 -0.00014 0.00009 0.00000 0.00000 + 274 10D-2 -0.00008 0.00000 0.00000 -0.00001 0.00000 + 275 11D 0 0.00000 0.00003 0.00004 0.00000 0.00000 + 276 11D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 277 11D-1 0.00000 -0.00049 0.00019 0.00000 0.00000 + 278 11D+2 0.00000 -0.00040 0.00022 0.00000 0.00000 + 279 11D-2 -0.00029 0.00000 0.00000 -0.00002 0.00000 + 280 12D 0 0.00000 0.00072 -0.00002 0.00000 0.00001 + 281 12D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 282 12D-1 0.00000 -0.00050 -0.00009 0.00000 0.00000 + 283 12D+2 0.00000 0.00002 0.00046 0.00000 0.00000 + 284 12D-2 -0.00011 0.00000 0.00000 -0.00001 0.00000 + 285 13F 0 0.00000 -0.00006 0.00002 0.00000 0.00000 + 286 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 -0.00002 0.00002 0.00000 0.00000 + 288 13F+2 0.00000 -0.00012 0.00004 0.00000 0.00000 + 289 13F-2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00010 -0.00004 0.00000 0.00000 + 292 14F 0 0.00000 -0.00009 -0.00006 0.00000 0.00000 + 293 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 294 14F-1 0.00000 -0.00024 0.00005 0.00000 0.00000 + 295 14F+2 0.00000 -0.00027 0.00012 0.00000 0.00000 + 296 14F-2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00025 -0.00004 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.01349 -0.00502 0.00000 -0.00010 + 300 2S 0.00000 -0.03477 -0.01275 0.00000 -0.00026 + 301 3S 0.00000 -0.02167 -0.01069 0.00000 -0.00021 + 302 4S 0.00000 0.01562 0.00190 0.00000 0.00011 + 303 5S 0.00000 -0.00016 0.00017 0.00000 0.00000 + 304 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 305 6PY 0.00000 -0.00059 -0.00041 0.00000 0.00000 + 306 6PZ 0.00000 -0.00062 0.00000 0.00000 -0.00001 + 307 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 308 7PY 0.00000 -0.00191 -0.00110 0.00000 -0.00002 + 309 7PZ 0.00000 -0.00168 -0.00030 0.00000 -0.00002 + 310 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 311 8PY 0.00000 0.00447 -0.00055 0.00000 0.00001 + 312 8PZ 0.00000 0.00198 0.00134 0.00000 0.00000 + 313 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 314 9PY 0.00000 0.00468 -0.00090 0.00000 0.00003 + 315 9PZ 0.00000 0.00235 0.00162 0.00000 -0.00001 + 316 10D 0 0.00000 -0.00001 0.00005 0.00000 0.00000 + 317 10D+1 0.00006 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 -0.00024 -0.00005 0.00000 0.00000 + 319 10D+2 0.00000 0.00014 0.00009 0.00000 0.00000 + 320 10D-2 0.00008 0.00000 0.00000 0.00001 0.00000 + 321 11D 0 0.00000 -0.00003 0.00004 0.00000 0.00000 + 322 11D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 323 11D-1 0.00000 -0.00049 -0.00019 0.00000 0.00000 + 324 11D+2 0.00000 0.00040 0.00022 0.00000 0.00000 + 325 11D-2 0.00029 0.00000 0.00000 0.00002 0.00000 + 326 12D 0 0.00000 -0.00072 -0.00002 0.00000 -0.00001 + 327 12D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 328 12D-1 0.00000 -0.00050 0.00009 0.00000 0.00000 + 329 12D+2 0.00000 -0.00002 0.00046 0.00000 0.00000 + 330 12D-2 0.00011 0.00000 0.00000 0.00001 0.00000 + 331 13F 0 0.00000 0.00006 0.00002 0.00000 0.00000 + 332 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00002 -0.00002 0.00000 0.00000 + 334 13F+2 0.00000 0.00012 0.00004 0.00000 0.00000 + 335 13F-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00010 0.00004 0.00000 0.00000 + 338 14F 0 0.00000 0.00009 -0.00006 0.00000 0.00000 + 339 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 340 14F-1 0.00000 -0.00024 -0.00005 0.00000 0.00000 + 341 14F+2 0.00000 0.00027 0.00012 0.00000 0.00000 + 342 14F-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00025 0.00004 0.00000 0.00000 + 101 102 103 104 105 + 101 11PZ 0.00008 + 102 12D 0 0.00006 0.00005 + 103 12D+1 0.00000 0.00000 0.00002 + 104 12D-1 0.00000 0.00000 0.00000 0.00007 + 105 12D+2 0.00003 0.00001 0.00000 0.00000 0.00002 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00016 0.00015 0.00000 0.00000 0.00004 + 108 13D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00020 0.00000 + 110 13D+2 0.00008 0.00003 0.00000 0.00000 0.00008 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00033 0.00030 0.00000 0.00000 0.00016 + 113 14D+1 0.00000 0.00000 0.00010 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00071 0.00000 + 115 14D+2 0.00023 0.00012 0.00000 0.00000 0.00023 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00029 0.00021 0.00000 0.00000 0.00013 + 118 15D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 120 15D+2 0.00013 0.00008 0.00000 0.00000 0.00010 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00002 0.00002 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 -0.00001 0.00000 0.00000 0.00000 -0.00001 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 129 17F 0 0.00007 0.00007 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 132 17F+2 -0.00003 -0.00001 0.00000 0.00000 -0.00003 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00005 0.00000 + 136 18F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 139 18F+2 -0.00005 -0.00001 0.00000 0.00000 -0.00001 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00010 0.00000 + 143 19G 0 0.00002 0.00002 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 146 19G+2 0.00001 0.00001 0.00000 0.00000 0.00001 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00002 0.00002 0.00000 0.00000 0.00001 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 155 20G+2 0.00001 0.00001 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00018 -0.00004 0.00000 0.00026 -0.00001 + 162 2S -0.00046 -0.00011 0.00000 0.00068 -0.00002 + 163 3S -0.00046 -0.00021 0.00000 0.00024 -0.00002 + 164 4S 0.00000 -0.00009 0.00000 -0.00031 -0.00001 + 165 5S 0.00000 0.00000 0.00000 0.00002 0.00000 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00000 -0.00001 0.00000 + 168 6PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 + 169 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 170 7PY 0.00004 0.00001 0.00000 -0.00003 0.00000 + 171 7PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 172 8PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 173 8PY 0.00004 0.00003 0.00000 0.00015 0.00001 + 174 8PZ -0.00004 -0.00003 0.00000 0.00008 0.00002 + 175 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 176 9PY 0.00006 0.00005 0.00000 0.00011 0.00000 + 177 9PZ -0.00009 -0.00004 0.00000 0.00015 -0.00002 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 185 11D-1 -0.00001 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00001 0.00001 0.00000 0.00001 0.00001 + 191 12D+2 0.00002 0.00001 0.00000 0.00001 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00018 -0.00004 0.00000 -0.00026 -0.00001 + 208 2S -0.00046 -0.00011 0.00000 -0.00068 -0.00002 + 209 3S -0.00046 -0.00021 0.00000 -0.00024 -0.00002 + 210 4S 0.00000 -0.00009 0.00000 0.00031 -0.00001 + 211 5S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY -0.00001 0.00000 0.00000 -0.00001 0.00000 + 214 6PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 + 215 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 216 7PY -0.00004 -0.00001 0.00000 -0.00003 0.00000 + 217 7PZ 0.00000 -0.00001 0.00000 0.00002 0.00000 + 218 8PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 219 8PY -0.00004 -0.00003 0.00000 0.00015 -0.00001 + 220 8PZ -0.00004 -0.00003 0.00000 -0.00008 0.00002 + 221 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 222 9PY -0.00006 -0.00005 0.00000 0.00011 0.00000 + 223 9PZ -0.00009 -0.00004 0.00000 -0.00015 -0.00002 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 232 11D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 -0.00001 -0.00001 0.00000 0.00001 -0.00001 + 237 12D+2 0.00002 0.00001 0.00000 -0.00001 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00025 -0.00011 0.00000 -0.00042 -0.00023 + 254 2S -0.00063 -0.00028 0.00000 -0.00110 -0.00058 + 255 3S -0.00058 -0.00034 0.00000 -0.00063 -0.00043 + 256 4S 0.00005 -0.00004 0.00000 0.00049 0.00014 + 257 5S 0.00001 0.00000 0.00000 -0.00001 0.00001 + 258 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 259 6PY 0.00002 0.00001 0.00000 0.00002 0.00002 + 260 6PZ 0.00000 0.00001 0.00000 -0.00002 -0.00001 + 261 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 262 7PY 0.00006 0.00003 0.00000 0.00006 0.00005 + 263 7PZ -0.00001 0.00000 0.00000 -0.00005 -0.00002 + 264 8PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 265 8PY 0.00004 0.00003 0.00000 -0.00016 0.00001 + 266 8PZ 0.00007 0.00005 0.00000 0.00007 0.00006 + 267 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 268 9PY 0.00006 0.00006 0.00000 -0.00015 0.00002 + 269 9PZ 0.00010 0.00005 0.00000 0.00010 0.00006 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 277 11D-1 0.00001 0.00001 0.00000 0.00002 0.00001 + 278 11D+2 0.00001 0.00001 0.00000 0.00001 0.00001 + 279 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 281 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 282 12D-1 -0.00001 -0.00001 0.00000 0.00001 0.00000 + 283 12D+2 0.00003 0.00001 0.00000 0.00000 0.00002 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00001 0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 299 6 H 1S -0.00025 -0.00011 0.00000 0.00042 -0.00023 + 300 2S -0.00063 -0.00028 0.00000 0.00110 -0.00058 + 301 3S -0.00058 -0.00034 0.00000 0.00063 -0.00043 + 302 4S 0.00005 -0.00004 0.00000 -0.00049 0.00014 + 303 5S 0.00001 0.00000 0.00000 0.00001 0.00001 + 304 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 305 6PY -0.00002 -0.00001 0.00000 0.00002 -0.00002 + 306 6PZ 0.00000 0.00001 0.00000 0.00002 -0.00001 + 307 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 308 7PY -0.00006 -0.00003 0.00000 0.00006 -0.00005 + 309 7PZ -0.00001 0.00000 0.00000 0.00005 -0.00002 + 310 8PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 311 8PY -0.00004 -0.00003 0.00000 -0.00016 -0.00001 + 312 8PZ 0.00007 0.00005 0.00000 -0.00007 0.00006 + 313 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 314 9PY -0.00006 -0.00006 0.00000 -0.00015 -0.00002 + 315 9PZ 0.00010 0.00005 0.00000 -0.00010 0.00006 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 323 11D-1 -0.00001 -0.00001 0.00000 0.00002 -0.00001 + 324 11D+2 0.00001 0.00001 0.00000 -0.00001 0.00001 + 325 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 0.00001 0.00001 0.00000 0.00001 0.00000 + 329 12D+2 0.00003 0.00001 0.00000 0.00000 0.00002 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 106 107 108 109 110 + 106 12D-2 0.00000 + 107 13D 0 0.00000 0.00042 + 108 13D+1 0.00000 0.00000 0.00036 + 109 13D-1 0.00000 0.00000 0.00000 0.00057 + 110 13D+2 0.00000 0.00008 0.00000 0.00000 0.00026 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00083 0.00000 0.00000 0.00046 + 113 14D+1 0.00000 0.00000 0.00043 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00203 0.00000 + 115 14D+2 0.00000 0.00032 0.00000 0.00000 0.00078 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00057 0.00000 0.00000 0.00036 + 118 15D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00022 0.00000 + 120 15D+2 0.00000 0.00022 0.00000 0.00000 0.00032 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00005 0.00000 0.00000 -0.00002 + 123 16F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00004 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 129 17F 0 0.00000 0.00020 0.00000 0.00000 -0.00002 + 130 17F+1 0.00000 0.00000 0.00013 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00011 0.00000 + 132 17F+2 0.00000 -0.00003 0.00000 0.00000 -0.00011 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00015 0.00000 + 136 18F 0 0.00000 0.00010 0.00000 0.00000 -0.00003 + 137 18F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 139 18F+2 0.00000 -0.00002 0.00000 0.00000 -0.00002 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00029 0.00000 + 143 19G 0 0.00000 0.00004 0.00000 0.00000 0.00002 + 144 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 146 19G+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00005 0.00000 0.00000 0.00002 + 153 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 155 20G+2 0.00000 0.00002 0.00000 0.00000 0.00002 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00008 0.00000 0.00078 -0.00001 + 162 2S 0.00000 -0.00025 0.00000 0.00205 -0.00003 + 163 3S 0.00000 -0.00057 0.00000 0.00078 0.00002 + 164 4S 0.00000 -0.00027 0.00000 -0.00092 0.00001 + 165 5S 0.00000 -0.00001 0.00000 0.00004 -0.00001 + 166 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 168 6PZ 0.00000 -0.00003 0.00000 -0.00003 -0.00001 + 169 7PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 170 7PY 0.00000 0.00003 0.00000 -0.00008 0.00000 + 171 7PZ 0.00000 -0.00003 0.00000 -0.00007 -0.00001 + 172 8PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 173 8PY 0.00000 0.00008 0.00000 0.00043 0.00001 + 174 8PZ 0.00000 -0.00007 0.00000 0.00022 0.00008 + 175 9PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 176 9PY 0.00000 0.00015 0.00000 0.00032 -0.00001 + 177 9PZ 0.00000 -0.00011 0.00000 0.00042 -0.00006 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 182 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 184 11D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 185 11D-1 0.00000 -0.00001 0.00000 0.00003 0.00000 + 186 11D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 187 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 189 12D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 190 12D-1 0.00000 0.00003 0.00000 0.00002 0.00003 + 191 12D+2 0.00000 0.00003 0.00000 0.00003 0.00001 + 192 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 197 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 200 14F 0 0.00000 0.00001 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 203 14F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 204 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00001 0.00000 0.00001 0.00000 + 207 4 H 1S 0.00000 -0.00008 0.00000 -0.00078 -0.00001 + 208 2S 0.00000 -0.00025 0.00000 -0.00205 -0.00003 + 209 3S 0.00000 -0.00057 0.00000 -0.00078 0.00002 + 210 4S 0.00000 -0.00027 0.00000 0.00092 0.00001 + 211 5S 0.00000 -0.00001 0.00000 -0.00004 -0.00001 + 212 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 214 6PZ 0.00000 -0.00003 0.00000 0.00003 -0.00001 + 215 7PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 216 7PY 0.00000 -0.00003 0.00000 -0.00008 0.00000 + 217 7PZ 0.00000 -0.00003 0.00000 0.00007 -0.00001 + 218 8PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 219 8PY 0.00000 -0.00008 0.00000 0.00043 -0.00001 + 220 8PZ 0.00000 -0.00007 0.00000 -0.00022 0.00008 + 221 9PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 222 9PY 0.00000 -0.00015 0.00000 0.00032 0.00001 + 223 9PZ 0.00000 -0.00011 0.00000 -0.00042 -0.00006 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 228 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 230 11D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 231 11D-1 0.00000 0.00001 0.00000 0.00003 0.00000 + 232 11D+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 233 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 236 12D-1 0.00000 -0.00003 0.00000 0.00002 -0.00003 + 237 12D+2 0.00000 0.00003 0.00000 -0.00003 0.00001 + 238 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 243 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 246 14F 0 0.00000 0.00001 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00001 + 249 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 250 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00001 0.00000 0.00001 0.00000 + 253 5 H 1S 0.00000 -0.00028 0.00000 -0.00119 -0.00077 + 254 2S 0.00000 -0.00074 0.00000 -0.00308 -0.00193 + 255 3S 0.00000 -0.00092 0.00000 -0.00175 -0.00138 + 256 4S 0.00000 -0.00014 0.00000 0.00139 0.00050 + 257 5S 0.00000 0.00000 0.00000 -0.00003 0.00003 + 258 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 259 6PY 0.00000 0.00002 0.00000 0.00005 0.00007 + 260 6PZ 0.00000 0.00002 0.00000 -0.00005 -0.00002 + 261 7PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 262 7PY 0.00000 0.00007 0.00000 0.00016 0.00016 + 263 7PZ 0.00000 0.00001 0.00000 -0.00014 -0.00007 + 264 8PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 265 8PY 0.00000 0.00009 0.00000 -0.00046 0.00003 + 266 8PZ 0.00000 0.00014 0.00000 0.00021 0.00018 + 267 9PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 268 9PY 0.00000 0.00016 0.00000 -0.00043 0.00005 + 269 9PZ 0.00000 0.00014 0.00000 0.00031 0.00018 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00002 0.00001 + 273 10D+2 0.00000 0.00001 0.00000 0.00001 0.00001 + 274 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 276 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 277 11D-1 0.00000 0.00001 0.00000 0.00004 0.00003 + 278 11D+2 0.00000 0.00002 0.00000 0.00003 0.00003 + 279 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 + 281 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 282 12D-1 0.00000 -0.00002 0.00000 0.00004 0.00001 + 283 12D+2 0.00000 0.00004 0.00000 -0.00001 0.00005 + 284 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 289 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 292 14F 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00002 0.00001 + 295 14F+2 0.00000 0.00000 0.00000 0.00002 0.00002 + 296 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 299 6 H 1S 0.00000 -0.00028 0.00000 0.00119 -0.00077 + 300 2S 0.00000 -0.00074 0.00000 0.00308 -0.00193 + 301 3S 0.00000 -0.00092 0.00000 0.00175 -0.00138 + 302 4S 0.00000 -0.00014 0.00000 -0.00139 0.00050 + 303 5S 0.00000 0.00000 0.00000 0.00003 0.00003 + 304 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 305 6PY 0.00000 -0.00002 0.00000 0.00005 -0.00007 + 306 6PZ 0.00000 0.00002 0.00000 0.00005 -0.00002 + 307 7PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 308 7PY 0.00000 -0.00007 0.00000 0.00016 -0.00016 + 309 7PZ 0.00000 0.00001 0.00000 0.00014 -0.00007 + 310 8PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 311 8PY 0.00000 -0.00009 0.00000 -0.00046 -0.00003 + 312 8PZ 0.00000 0.00014 0.00000 -0.00021 0.00018 + 313 9PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 314 9PY 0.00000 -0.00016 0.00000 -0.00043 -0.00005 + 315 9PZ 0.00000 0.00014 0.00000 -0.00031 0.00018 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00002 -0.00001 + 319 10D+2 0.00000 0.00001 0.00000 -0.00001 0.00001 + 320 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 322 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 323 11D-1 0.00000 -0.00001 0.00000 0.00004 -0.00003 + 324 11D+2 0.00000 0.00002 0.00000 -0.00003 0.00003 + 325 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 327 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 328 12D-1 0.00000 0.00002 0.00000 0.00004 -0.00001 + 329 12D+2 0.00000 0.00004 0.00000 0.00001 0.00005 + 330 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 335 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 338 14F 0 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00002 -0.00001 + 341 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00002 + 342 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00002 0.00001 + 111 112 113 114 115 + 111 13D-2 0.00000 + 112 14D 0 0.00000 0.00228 + 113 14D+1 0.00000 0.00000 0.00050 + 114 14D-1 0.00000 0.00000 0.00000 0.00729 + 115 14D+2 0.00000 0.00167 0.00000 0.00000 0.00243 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00136 0.00000 0.00000 0.00112 + 118 15D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00108 0.00000 + 120 15D+2 0.00000 0.00087 0.00000 0.00000 0.00104 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00007 0.00000 0.00000 -0.00003 + 123 16F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 125 16F+2 0.00000 -0.00006 0.00000 0.00000 -0.00011 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00012 0.00000 + 129 17F 0 0.00000 0.00032 0.00000 0.00000 -0.00001 + 130 17F+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00042 0.00000 + 132 17F+2 0.00000 -0.00017 0.00000 0.00000 -0.00032 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00054 0.00000 + 136 18F 0 0.00000 0.00028 0.00000 0.00000 0.00002 + 137 18F+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00038 0.00000 + 139 18F+2 0.00000 0.00015 0.00000 0.00000 0.00006 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00104 0.00000 + 143 19G 0 0.00000 0.00009 0.00000 0.00000 0.00007 + 144 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00018 0.00000 + 146 19G+2 0.00000 0.00004 0.00000 0.00000 0.00005 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00009 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00012 0.00000 0.00000 0.00007 + 153 20G+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 155 20G+2 0.00000 0.00005 0.00000 0.00000 0.00005 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00058 0.00000 0.00236 0.00039 + 162 2S 0.00000 0.00136 0.00000 0.00618 0.00097 + 163 3S 0.00000 0.00030 0.00000 0.00187 0.00070 + 164 4S 0.00000 -0.00095 0.00000 -0.00279 -0.00033 + 165 5S 0.00000 -0.00006 0.00000 0.00017 -0.00005 + 166 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 167 6PY 0.00000 -0.00007 0.00000 -0.00010 -0.00004 + 168 6PZ 0.00000 -0.00008 0.00000 -0.00009 -0.00004 + 169 7PX 0.00000 0.00000 0.00013 0.00000 0.00000 + 170 7PY 0.00000 -0.00010 0.00000 -0.00023 -0.00010 + 171 7PZ 0.00000 -0.00012 0.00000 -0.00019 -0.00007 + 172 8PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 173 8PY 0.00000 0.00014 0.00000 0.00148 0.00004 + 174 8PZ 0.00000 0.00015 0.00000 0.00075 0.00032 + 175 9PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 176 9PY 0.00000 0.00020 0.00000 0.00100 -0.00002 + 177 9PZ 0.00000 -0.00011 0.00000 0.00154 -0.00011 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00002 0.00000 0.00004 0.00001 + 181 10D+2 0.00000 -0.00001 0.00000 -0.00003 -0.00001 + 182 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 183 11D 0 0.00000 -0.00002 0.00000 -0.00002 -0.00003 + 184 11D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 185 11D-1 0.00000 0.00001 0.00000 0.00008 0.00001 + 186 11D+2 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 187 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 189 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 190 12D-1 0.00000 0.00009 0.00000 0.00005 0.00011 + 191 12D+2 0.00000 0.00002 0.00000 0.00010 0.00001 + 192 12D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00000 0.00000 0.00001 + 196 13F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 197 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 200 14F 0 0.00000 0.00002 0.00000 0.00005 0.00001 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 -0.00003 0.00000 -0.00004 -0.00005 + 203 14F+2 0.00000 0.00003 0.00000 0.00005 0.00002 + 204 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 206 14F-3 0.00000 0.00002 0.00000 0.00004 0.00002 + 207 4 H 1S 0.00000 0.00058 0.00000 -0.00236 0.00039 + 208 2S 0.00000 0.00136 0.00000 -0.00618 0.00097 + 209 3S 0.00000 0.00030 0.00000 -0.00187 0.00070 + 210 4S 0.00000 -0.00095 0.00000 0.00279 -0.00033 + 211 5S 0.00000 -0.00006 0.00000 -0.00017 -0.00005 + 212 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 213 6PY 0.00000 0.00007 0.00000 -0.00010 0.00004 + 214 6PZ 0.00000 -0.00008 0.00000 0.00009 -0.00004 + 215 7PX 0.00000 0.00000 0.00013 0.00000 0.00000 + 216 7PY 0.00000 0.00010 0.00000 -0.00023 0.00010 + 217 7PZ 0.00000 -0.00012 0.00000 0.00019 -0.00007 + 218 8PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 219 8PY 0.00000 -0.00014 0.00000 0.00148 -0.00004 + 220 8PZ 0.00000 0.00015 0.00000 -0.00075 0.00032 + 221 9PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 222 9PY 0.00000 -0.00020 0.00000 0.00100 0.00002 + 223 9PZ 0.00000 -0.00011 0.00000 -0.00154 -0.00011 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 0.00000 -0.00002 0.00000 0.00004 -0.00001 + 227 10D+2 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 228 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 229 11D 0 0.00000 -0.00002 0.00000 0.00002 -0.00003 + 230 11D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 231 11D-1 0.00000 -0.00001 0.00000 0.00008 -0.00001 + 232 11D+2 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 233 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00001 -0.00001 + 235 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 236 12D-1 0.00000 -0.00009 0.00000 0.00005 -0.00011 + 237 12D+2 0.00000 0.00002 0.00000 -0.00010 0.00001 + 238 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 242 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 243 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 -0.00005 0.00001 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00003 0.00000 -0.00004 0.00005 + 249 14F+2 0.00000 0.00003 0.00000 -0.00005 0.00002 + 250 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 252 14F-3 0.00000 -0.00002 0.00000 0.00004 -0.00002 + 253 5 H 1S 0.00000 -0.00144 0.00000 -0.00446 -0.00231 + 254 2S 0.00000 -0.00368 0.00000 -0.01150 -0.00579 + 255 3S 0.00000 -0.00338 0.00000 -0.00685 -0.00423 + 256 4S 0.00000 0.00035 0.00000 0.00517 0.00142 + 257 5S 0.00000 0.00006 0.00000 -0.00008 0.00011 + 258 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 259 6PY 0.00000 0.00011 0.00000 0.00020 0.00020 + 260 6PZ 0.00000 0.00001 0.00000 -0.00020 -0.00006 + 261 7PX 0.00000 0.00000 0.00013 0.00000 0.00000 + 262 7PY 0.00000 0.00033 0.00000 0.00061 0.00049 + 263 7PZ 0.00000 -0.00008 0.00000 -0.00054 -0.00020 + 264 8PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 265 8PY 0.00000 0.00018 0.00000 -0.00159 0.00010 + 266 8PZ 0.00000 0.00054 0.00000 0.00072 0.00061 + 267 9PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 268 9PY 0.00000 0.00036 0.00000 -0.00157 0.00019 + 269 9PZ 0.00000 0.00042 0.00000 0.00096 0.00053 + 270 10D 0 0.00000 0.00002 0.00000 0.00000 0.00002 + 271 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 272 10D-1 0.00000 0.00001 0.00000 0.00008 0.00003 + 273 10D+2 0.00000 0.00003 0.00000 0.00005 0.00004 + 274 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 275 11D 0 0.00000 0.00002 0.00000 -0.00001 0.00002 + 276 11D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 277 11D-1 0.00000 0.00006 0.00000 0.00016 0.00008 + 278 11D+2 0.00000 0.00007 0.00000 0.00012 0.00009 + 279 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00022 -0.00001 + 281 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 282 12D-1 0.00000 0.00001 0.00000 0.00016 0.00004 + 283 12D+2 0.00000 0.00013 0.00000 -0.00002 0.00016 + 284 12D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 285 13F 0 0.00000 0.00001 0.00000 0.00002 0.00001 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 0.00000 0.00001 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00004 0.00001 + 289 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 -0.00003 -0.00001 + 292 14F 0 0.00000 -0.00002 0.00000 0.00003 -0.00001 + 293 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 294 14F-1 0.00000 0.00004 0.00000 0.00008 0.00004 + 295 14F+2 0.00000 0.00004 0.00000 0.00009 0.00007 + 296 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00000 -0.00008 -0.00003 + 299 6 H 1S 0.00000 -0.00144 0.00000 0.00446 -0.00231 + 300 2S 0.00000 -0.00368 0.00000 0.01150 -0.00579 + 301 3S 0.00000 -0.00338 0.00000 0.00685 -0.00423 + 302 4S 0.00000 0.00035 0.00000 -0.00517 0.00142 + 303 5S 0.00000 0.00006 0.00000 0.00008 0.00011 + 304 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 305 6PY 0.00000 -0.00011 0.00000 0.00020 -0.00020 + 306 6PZ 0.00000 0.00001 0.00000 0.00020 -0.00006 + 307 7PX 0.00000 0.00000 0.00013 0.00000 0.00000 + 308 7PY 0.00000 -0.00033 0.00000 0.00061 -0.00049 + 309 7PZ 0.00000 -0.00008 0.00000 0.00054 -0.00020 + 310 8PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 311 8PY 0.00000 -0.00018 0.00000 -0.00159 -0.00010 + 312 8PZ 0.00000 0.00054 0.00000 -0.00072 0.00061 + 313 9PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 314 9PY 0.00000 -0.00036 0.00000 -0.00157 -0.00019 + 315 9PZ 0.00000 0.00042 0.00000 -0.00096 0.00053 + 316 10D 0 0.00000 0.00002 0.00000 0.00000 0.00002 + 317 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 318 10D-1 0.00000 -0.00001 0.00000 0.00008 -0.00003 + 319 10D+2 0.00000 0.00003 0.00000 -0.00005 0.00004 + 320 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 321 11D 0 0.00000 0.00002 0.00000 0.00001 0.00002 + 322 11D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 323 11D-1 0.00000 -0.00006 0.00000 0.00016 -0.00008 + 324 11D+2 0.00000 0.00007 0.00000 -0.00012 0.00009 + 325 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00022 -0.00001 + 327 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 328 12D-1 0.00000 -0.00001 0.00000 0.00016 -0.00004 + 329 12D+2 0.00000 0.00013 0.00000 0.00002 0.00016 + 330 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 331 13F 0 0.00000 0.00001 0.00000 -0.00002 0.00001 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00001 0.00000 0.00001 0.00000 + 334 13F+2 0.00000 0.00001 0.00000 -0.00004 0.00001 + 335 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 337 13F-3 0.00000 0.00001 0.00000 -0.00003 0.00001 + 338 14F 0 0.00000 -0.00002 0.00000 -0.00003 -0.00001 + 339 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 340 14F-1 0.00000 -0.00004 0.00000 0.00008 -0.00004 + 341 14F+2 0.00000 0.00004 0.00000 -0.00009 0.00007 + 342 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 344 14F-3 0.00000 0.00001 0.00000 -0.00008 0.00003 + 116 117 118 119 120 + 116 14D-2 0.00000 + 117 15D 0 0.00000 0.00108 + 118 15D+1 0.00000 0.00000 0.00001 + 119 15D-1 0.00000 0.00000 0.00000 0.00117 + 120 15D+2 0.00000 0.00057 0.00000 0.00000 0.00047 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 125 16F+2 0.00000 -0.00004 0.00000 0.00000 -0.00005 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 129 17F 0 0.00000 0.00022 0.00000 0.00000 0.00004 + 130 17F+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00013 0.00000 + 132 17F+2 0.00000 -0.00015 0.00000 0.00000 -0.00013 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00012 0.00000 + 136 18F 0 0.00000 0.00004 0.00000 0.00000 0.00004 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00019 0.00000 + 139 18F+2 0.00000 -0.00013 0.00000 0.00000 0.00003 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00010 0.00000 + 143 19G 0 0.00000 0.00008 0.00000 0.00000 0.00004 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 146 19G+2 0.00000 0.00003 0.00000 0.00000 0.00002 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00008 0.00000 0.00000 0.00004 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 155 20G+2 0.00000 0.00004 0.00000 0.00000 0.00002 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00040 0.00000 -0.00117 0.00018 + 162 2S 0.00000 -0.00105 0.00000 -0.00298 0.00043 + 163 3S 0.00000 -0.00117 0.00000 -0.00283 0.00022 + 164 4S 0.00000 -0.00012 0.00000 0.00133 -0.00022 + 165 5S 0.00000 0.00000 0.00000 0.00005 -0.00002 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00003 0.00000 0.00005 -0.00002 + 168 6PZ 0.00000 -0.00003 0.00000 0.00007 -0.00002 + 169 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 170 7PY 0.00000 0.00009 0.00000 0.00022 -0.00004 + 171 7PZ 0.00000 -0.00001 0.00000 0.00020 -0.00004 + 172 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 173 8PY 0.00000 0.00013 0.00000 -0.00004 0.00004 + 174 8PZ 0.00000 -0.00007 0.00000 0.00003 0.00012 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00018 0.00000 -0.00032 0.00002 + 177 9PZ 0.00000 -0.00027 0.00000 0.00035 -0.00006 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00001 + 181 10D+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00001 0.00000 -0.00001 -0.00001 + 184 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 185 11D-1 0.00000 -0.00002 0.00000 -0.00005 0.00000 + 186 11D+2 0.00000 0.00002 0.00000 0.00006 0.00000 + 187 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00013 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00006 0.00000 -0.00006 0.00005 + 191 12D+2 0.00000 0.00007 0.00000 0.00005 0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 200 14F 0 0.00000 0.00002 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 -0.00001 0.00000 0.00002 -0.00002 + 203 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 -0.00002 0.00001 + 207 4 H 1S 0.00000 -0.00040 0.00000 0.00117 0.00018 + 208 2S 0.00000 -0.00105 0.00000 0.00298 0.00043 + 209 3S 0.00000 -0.00117 0.00000 0.00283 0.00022 + 210 4S 0.00000 -0.00012 0.00000 -0.00133 -0.00022 + 211 5S 0.00000 0.00000 0.00000 -0.00005 -0.00002 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY 0.00000 -0.00003 0.00000 0.00005 0.00002 + 214 6PZ 0.00000 -0.00003 0.00000 -0.00007 -0.00002 + 215 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 216 7PY 0.00000 -0.00009 0.00000 0.00022 0.00004 + 217 7PZ 0.00000 -0.00001 0.00000 -0.00020 -0.00004 + 218 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 219 8PY 0.00000 -0.00013 0.00000 -0.00004 -0.00004 + 220 8PZ 0.00000 -0.00007 0.00000 -0.00003 0.00012 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00018 0.00000 -0.00032 -0.00002 + 223 9PZ 0.00000 -0.00027 0.00000 -0.00035 -0.00006 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 227 10D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00001 0.00000 0.00001 -0.00001 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00002 0.00000 -0.00005 0.00000 + 232 11D+2 0.00000 0.00002 0.00000 -0.00006 0.00000 + 233 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00013 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 0.00000 -0.00006 0.00000 -0.00006 -0.00005 + 237 12D+2 0.00000 0.00007 0.00000 -0.00005 0.00001 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 -0.00001 0.00000 0.00001 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00001 0.00000 -0.00001 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00001 0.00000 0.00002 0.00002 + 249 14F+2 0.00000 0.00000 0.00000 0.00002 0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 253 5 H 1S 0.00000 -0.00112 0.00000 -0.00125 -0.00098 + 254 2S 0.00000 -0.00287 0.00000 -0.00319 -0.00246 + 255 3S 0.00000 -0.00250 0.00000 -0.00293 -0.00189 + 256 4S 0.00000 0.00035 0.00000 0.00142 0.00052 + 257 5S 0.00000 0.00004 0.00000 0.00005 0.00004 + 258 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 259 6PY 0.00000 0.00009 0.00000 0.00006 0.00008 + 260 6PZ 0.00000 0.00001 0.00000 -0.00007 -0.00002 + 261 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 262 7PY 0.00000 0.00025 0.00000 0.00023 0.00021 + 263 7PZ 0.00000 -0.00006 0.00000 -0.00020 -0.00008 + 264 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 265 8PY 0.00000 0.00014 0.00000 -0.00008 0.00006 + 266 8PZ 0.00000 0.00032 0.00000 -0.00001 0.00028 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00024 0.00000 -0.00035 0.00011 + 269 9PZ 0.00000 0.00038 0.00000 -0.00032 0.00024 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00001 0.00000 0.00003 0.00001 + 273 10D+2 0.00000 0.00002 0.00000 0.00001 0.00002 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00001 0.00000 -0.00001 0.00001 + 276 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 277 11D-1 0.00000 0.00004 0.00000 0.00005 0.00003 + 278 11D+2 0.00000 0.00005 0.00000 0.00006 0.00004 + 279 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00013 0.00000 + 281 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 282 12D-1 0.00000 -0.00002 0.00000 0.00007 0.00001 + 283 12D+2 0.00000 0.00011 0.00000 0.00004 0.00007 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00001 0.00001 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 -0.00001 -0.00001 + 292 14F 0 0.00000 -0.00002 0.00000 -0.00001 -0.00001 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00001 0.00000 0.00002 0.00002 + 295 14F+2 0.00000 0.00003 0.00000 0.00002 0.00003 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 299 6 H 1S 0.00000 -0.00112 0.00000 0.00125 -0.00098 + 300 2S 0.00000 -0.00287 0.00000 0.00319 -0.00246 + 301 3S 0.00000 -0.00250 0.00000 0.00293 -0.00189 + 302 4S 0.00000 0.00035 0.00000 -0.00142 0.00052 + 303 5S 0.00000 0.00004 0.00000 -0.00005 0.00004 + 304 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 305 6PY 0.00000 -0.00009 0.00000 0.00006 -0.00008 + 306 6PZ 0.00000 0.00001 0.00000 0.00007 -0.00002 + 307 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 308 7PY 0.00000 -0.00025 0.00000 0.00023 -0.00021 + 309 7PZ 0.00000 -0.00006 0.00000 0.00020 -0.00008 + 310 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 311 8PY 0.00000 -0.00014 0.00000 -0.00008 -0.00006 + 312 8PZ 0.00000 0.00032 0.00000 0.00001 0.00028 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00024 0.00000 -0.00035 -0.00011 + 315 9PZ 0.00000 0.00038 0.00000 0.00032 0.00024 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 319 10D+2 0.00000 0.00002 0.00000 -0.00001 0.00002 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00001 0.00000 0.00001 0.00001 + 322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 323 11D-1 0.00000 -0.00004 0.00000 0.00005 -0.00003 + 324 11D+2 0.00000 0.00005 0.00000 -0.00006 0.00004 + 325 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00013 0.00000 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 0.00000 0.00002 0.00000 0.00007 -0.00001 + 329 12D+2 0.00000 0.00011 0.00000 -0.00004 0.00007 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00001 0.00000 -0.00001 0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00001 0.00000 -0.00001 0.00001 + 338 14F 0 0.00000 -0.00002 0.00000 0.00001 -0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 -0.00001 0.00000 0.00002 -0.00002 + 341 14F+2 0.00000 0.00003 0.00000 -0.00002 0.00003 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00001 0.00000 -0.00002 0.00001 + 121 122 123 124 125 + 121 15D-2 0.00000 + 122 16F 0 0.00000 0.00001 + 123 16F+1 0.00000 0.00000 0.00001 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00003 0.00000 0.00000 0.00001 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00002 0.00000 0.00000 0.00001 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00002 0.00000 0.00006 0.00000 + 162 2S 0.00000 -0.00006 0.00000 0.00016 0.00000 + 163 3S 0.00000 -0.00010 0.00000 0.00014 -0.00001 + 164 4S 0.00000 -0.00003 0.00000 -0.00007 -0.00001 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00001 0.00000 -0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 173 8PY 0.00000 0.00001 0.00000 0.00001 0.00000 + 174 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00002 0.00000 0.00002 0.00000 + 177 9PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00002 0.00000 -0.00006 0.00000 + 208 2S 0.00000 -0.00006 0.00000 -0.00016 0.00000 + 209 3S 0.00000 -0.00010 0.00000 -0.00014 -0.00001 + 210 4S 0.00000 -0.00003 0.00000 0.00007 -0.00001 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 219 8PY 0.00000 -0.00001 0.00000 0.00001 0.00000 + 220 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00002 0.00000 0.00002 0.00000 + 223 9PZ 0.00000 -0.00001 0.00000 0.00001 0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00004 0.00000 0.00004 0.00011 + 254 2S 0.00000 0.00009 0.00000 0.00009 0.00028 + 255 3S 0.00000 0.00001 0.00000 0.00010 0.00020 + 256 4S 0.00000 -0.00007 0.00000 -0.00004 -0.00008 + 257 5S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 260 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 262 7PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 + 263 7PZ 0.00000 0.00001 0.00000 0.00001 0.00001 + 264 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 265 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00002 0.00000 0.00001 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00002 -0.00003 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00004 0.00000 -0.00004 0.00011 + 300 2S 0.00000 0.00009 0.00000 -0.00009 0.00028 + 301 3S 0.00000 0.00001 0.00000 -0.00010 0.00020 + 302 4S 0.00000 -0.00007 0.00000 0.00004 -0.00008 + 303 5S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 306 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 308 7PY 0.00000 0.00001 0.00000 -0.00001 0.00002 + 309 7PZ 0.00000 0.00001 0.00000 -0.00001 0.00001 + 310 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 311 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00002 0.00000 0.00001 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 127 128 129 130 + 126 16F-2 0.00000 + 127 16F+3 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00011 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 131 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 135 17F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 138 18F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00001 -0.00007 0.00000 + 162 2S 0.00000 0.00000 0.00004 -0.00019 0.00000 + 163 3S 0.00000 0.00000 -0.00002 -0.00035 0.00000 + 164 4S 0.00000 0.00000 -0.00002 -0.00012 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 170 7PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 173 8PY 0.00000 0.00000 0.00002 0.00004 0.00000 + 174 8PZ 0.00000 0.00000 0.00001 -0.00006 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 176 9PY 0.00000 0.00000 0.00001 0.00008 0.00000 + 177 9PZ 0.00000 0.00000 0.00003 -0.00005 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 185 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00001 -0.00007 0.00000 + 208 2S 0.00000 0.00000 -0.00004 -0.00019 0.00000 + 209 3S 0.00000 0.00000 0.00002 -0.00035 0.00000 + 210 4S 0.00000 0.00000 0.00002 -0.00012 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 216 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 219 8PY 0.00000 0.00000 0.00002 -0.00004 0.00000 + 220 8PZ 0.00000 0.00000 -0.00001 -0.00006 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 222 9PY 0.00000 0.00000 0.00001 -0.00008 0.00000 + 223 9PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 -0.00008 0.00003 0.00000 + 254 2S 0.00000 0.00000 -0.00021 0.00005 0.00000 + 255 3S 0.00000 0.00000 -0.00014 -0.00017 0.00000 + 256 4S 0.00000 0.00000 0.00010 -0.00018 0.00000 + 257 5S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 259 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 262 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 265 8PY 0.00000 0.00000 -0.00002 0.00004 0.00000 + 266 8PZ 0.00000 0.00000 0.00001 0.00003 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 268 9PY 0.00000 0.00000 -0.00003 0.00007 0.00000 + 269 9PZ 0.00000 0.00000 0.00001 0.00004 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 280 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 282 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00008 0.00003 0.00000 + 300 2S 0.00000 0.00000 0.00021 0.00005 0.00000 + 301 3S 0.00000 0.00000 0.00014 -0.00017 0.00000 + 302 4S 0.00000 0.00000 -0.00010 -0.00018 0.00000 + 303 5S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 305 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 308 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00001 0.00002 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 311 8PY 0.00000 0.00000 -0.00002 -0.00004 0.00000 + 312 8PZ 0.00000 0.00000 -0.00001 0.00003 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 314 9PY 0.00000 0.00000 -0.00003 -0.00007 0.00000 + 315 9PZ 0.00000 0.00000 -0.00001 0.00004 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 326 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 328 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 132 133 134 135 + 131 17F-1 0.00003 + 132 17F+2 0.00000 0.00005 + 133 17F-2 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 -0.00003 0.00000 0.00000 0.00000 0.00004 + 136 18F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -0.00003 0.00000 0.00000 0.00000 0.00003 + 139 18F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 -0.00006 0.00000 0.00000 0.00000 0.00008 + 143 19G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 146 19G+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 155 20G+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00004 0.00004 0.00000 0.00000 0.00011 + 162 2S -0.00011 0.00011 0.00000 0.00000 0.00030 + 163 3S 0.00009 0.00005 0.00000 0.00000 0.00001 + 164 4S 0.00005 -0.00004 0.00000 0.00000 -0.00014 + 165 5S -0.00001 0.00000 0.00000 0.00000 0.00001 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 170 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 172 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 173 8PY -0.00007 -0.00001 0.00000 0.00000 0.00010 + 174 8PZ -0.00004 -0.00002 0.00000 0.00000 0.00005 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00003 0.00000 0.00000 0.00000 0.00006 + 177 9PZ -0.00010 0.00004 0.00000 0.00000 0.00012 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00001 0.00000 0.00000 0.00000 -0.00001 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 191 12D+2 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00004 0.00004 0.00000 0.00000 -0.00011 + 208 2S 0.00011 0.00011 0.00000 0.00000 -0.00030 + 209 3S -0.00009 0.00005 0.00000 0.00000 -0.00001 + 210 4S -0.00005 -0.00004 0.00000 0.00000 0.00014 + 211 5S 0.00001 0.00000 0.00000 0.00000 -0.00001 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 218 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 219 8PY -0.00007 0.00001 0.00000 0.00000 0.00010 + 220 8PZ 0.00004 -0.00002 0.00000 0.00000 -0.00005 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00003 0.00000 0.00000 0.00000 0.00006 + 223 9PZ 0.00010 0.00004 0.00000 0.00000 -0.00012 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00029 0.00033 0.00000 0.00000 -0.00036 + 254 2S 0.00075 0.00082 0.00000 0.00000 -0.00092 + 255 3S 0.00051 0.00058 0.00000 0.00000 -0.00059 + 256 4S -0.00034 -0.00022 0.00000 0.00000 0.00041 + 257 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY -0.00001 -0.00003 0.00000 0.00000 0.00002 + 260 6PZ 0.00001 0.00001 0.00000 0.00000 -0.00002 + 261 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 262 7PY -0.00004 -0.00007 0.00000 0.00000 0.00005 + 263 7PZ 0.00004 0.00003 0.00000 0.00000 -0.00005 + 264 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 265 8PY 0.00008 -0.00001 0.00000 0.00000 -0.00011 + 266 8PZ -0.00003 -0.00007 0.00000 0.00000 0.00005 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00010 -0.00002 0.00000 0.00000 -0.00012 + 269 9PZ -0.00003 -0.00008 0.00000 0.00000 0.00005 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 273 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 278 11D+2 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00002 0.00000 0.00000 0.00000 -0.00002 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 283 12D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 295 14F+2 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 299 6 H 1S -0.00029 0.00033 0.00000 0.00000 0.00036 + 300 2S -0.00075 0.00082 0.00000 0.00000 0.00092 + 301 3S -0.00051 0.00058 0.00000 0.00000 0.00059 + 302 4S 0.00034 -0.00022 0.00000 0.00000 -0.00041 + 303 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY -0.00001 0.00003 0.00000 0.00000 0.00002 + 306 6PZ -0.00001 0.00001 0.00000 0.00000 0.00002 + 307 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 308 7PY -0.00004 0.00007 0.00000 0.00000 0.00005 + 309 7PZ -0.00004 0.00003 0.00000 0.00000 0.00005 + 310 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 311 8PY 0.00008 0.00001 0.00000 0.00000 -0.00011 + 312 8PZ 0.00003 -0.00007 0.00000 0.00000 -0.00005 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00010 0.00002 0.00000 0.00000 -0.00012 + 315 9PZ 0.00003 -0.00008 0.00000 0.00000 -0.00005 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 319 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 -0.00001 0.00001 0.00000 0.00000 0.00001 + 324 11D+2 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00002 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 329 12D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 341 14F+2 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 136 137 138 139 140 + 136 18F 0 0.00011 + 137 18F+1 0.00000 0.00001 + 138 18F-1 0.00000 0.00000 0.00004 + 139 18F+2 0.00011 0.00000 0.00000 0.00018 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00005 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00038 0.00000 -0.00009 0.00065 0.00000 + 162 2S 0.00094 0.00000 -0.00022 0.00162 0.00000 + 163 3S 0.00054 0.00000 -0.00033 0.00115 0.00000 + 164 4S -0.00034 0.00000 0.00010 -0.00042 0.00000 + 165 5S -0.00002 0.00000 0.00001 -0.00003 0.00000 + 166 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 167 6PY -0.00004 0.00000 0.00000 -0.00006 0.00000 + 168 6PZ -0.00002 0.00000 0.00001 -0.00002 0.00000 + 169 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 170 7PY -0.00007 0.00000 0.00002 -0.00014 0.00000 + 171 7PZ -0.00004 0.00000 0.00002 -0.00006 0.00000 + 172 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 173 8PY 0.00001 0.00000 0.00004 -0.00003 0.00000 + 174 8PZ 0.00006 0.00000 0.00003 0.00015 0.00000 + 175 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 176 9PY 0.00002 0.00000 -0.00001 -0.00004 0.00000 + 177 9PZ 0.00007 0.00000 0.00010 0.00016 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00001 0.00000 0.00000 0.00002 0.00000 + 186 11D+2 -0.00001 0.00000 0.00001 -0.00002 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 191 12D+2 -0.00002 0.00000 0.00001 -0.00005 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 203 14F+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00001 0.00000 0.00000 0.00001 0.00000 + 207 4 H 1S 0.00038 0.00000 0.00009 0.00065 0.00000 + 208 2S 0.00094 0.00000 0.00022 0.00162 0.00000 + 209 3S 0.00054 0.00000 0.00033 0.00115 0.00000 + 210 4S -0.00034 0.00000 -0.00010 -0.00042 0.00000 + 211 5S -0.00002 0.00000 -0.00001 -0.00003 0.00000 + 212 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 213 6PY 0.00004 0.00000 0.00000 0.00006 0.00000 + 214 6PZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 + 215 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 216 7PY 0.00007 0.00000 0.00002 0.00014 0.00000 + 217 7PZ -0.00004 0.00000 -0.00002 -0.00006 0.00000 + 218 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 219 8PY -0.00001 0.00000 0.00004 0.00003 0.00000 + 220 8PZ 0.00006 0.00000 -0.00003 0.00015 0.00000 + 221 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 222 9PY -0.00002 0.00000 -0.00001 0.00004 0.00000 + 223 9PZ 0.00007 0.00000 -0.00010 0.00016 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00001 0.00000 0.00000 -0.00002 0.00000 + 232 11D+2 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 237 12D+2 -0.00002 0.00000 -0.00001 -0.00005 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 249 14F+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 253 5 H 1S 0.00007 0.00000 -0.00031 0.00007 0.00000 + 254 2S 0.00017 0.00000 -0.00080 0.00017 0.00000 + 255 3S -0.00002 0.00000 -0.00062 0.00009 0.00000 + 256 4S -0.00015 0.00000 0.00036 -0.00004 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 259 6PY -0.00001 0.00000 0.00001 0.00000 0.00000 + 260 6PZ 0.00001 0.00000 -0.00002 0.00000 0.00000 + 261 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 262 7PY -0.00001 0.00000 0.00005 -0.00001 0.00000 + 263 7PZ 0.00001 0.00000 -0.00004 0.00000 0.00000 + 264 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 265 8PY 0.00001 0.00000 -0.00006 -0.00002 0.00000 + 266 8PZ 0.00005 0.00000 0.00002 0.00005 0.00000 + 267 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 268 9PY 0.00004 0.00000 -0.00010 0.00000 0.00000 + 269 9PZ -0.00003 0.00000 -0.00001 -0.00007 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00001 0.00000 0.00001 0.00003 0.00000 + 283 12D+2 -0.00001 0.00000 0.00001 -0.00002 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00001 0.00000 0.00001 0.00001 0.00000 + 295 14F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 299 6 H 1S 0.00007 0.00000 0.00031 0.00007 0.00000 + 300 2S 0.00017 0.00000 0.00080 0.00017 0.00000 + 301 3S -0.00002 0.00000 0.00062 0.00009 0.00000 + 302 4S -0.00015 0.00000 -0.00036 -0.00004 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 305 6PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 306 6PZ 0.00001 0.00000 0.00002 0.00000 0.00000 + 307 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 308 7PY 0.00001 0.00000 0.00005 0.00001 0.00000 + 309 7PZ 0.00001 0.00000 0.00004 0.00000 0.00000 + 310 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 311 8PY -0.00001 0.00000 -0.00006 0.00002 0.00000 + 312 8PZ 0.00005 0.00000 -0.00002 0.00005 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 314 9PY -0.00004 0.00000 -0.00010 0.00000 0.00000 + 315 9PZ -0.00003 0.00000 0.00001 -0.00007 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00001 0.00000 0.00001 -0.00003 0.00000 + 329 12D+2 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00001 0.00000 0.00001 -0.00001 0.00000 + 341 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 141 142 143 144 145 + 141 18F+3 0.00000 + 142 18F-3 0.00000 0.00015 + 143 19G 0 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.00002 0.00000 0.00000 0.00001 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00042 -0.00004 0.00000 -0.00001 + 162 2S 0.00000 0.00110 -0.00010 0.00000 -0.00002 + 163 3S 0.00000 0.00044 -0.00010 0.00000 0.00006 + 164 4S 0.00000 -0.00050 -0.00001 0.00000 0.00001 + 165 5S 0.00000 0.00002 0.00000 0.00000 -0.00001 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 170 7PY 0.00000 -0.00005 0.00001 0.00000 0.00000 + 171 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 172 8PX -0.00001 0.00000 0.00000 0.00002 0.00000 + 173 8PY 0.00000 0.00023 0.00001 0.00000 -0.00003 + 174 8PZ 0.00000 0.00011 -0.00001 0.00000 -0.00002 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00017 0.00001 0.00000 -0.00001 + 177 9PZ 0.00000 0.00021 -0.00002 0.00000 -0.00004 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00042 -0.00004 0.00000 0.00001 + 208 2S 0.00000 -0.00110 -0.00010 0.00000 0.00002 + 209 3S 0.00000 -0.00044 -0.00010 0.00000 -0.00006 + 210 4S 0.00000 0.00050 -0.00001 0.00000 -0.00001 + 211 5S 0.00000 -0.00002 0.00000 0.00000 0.00001 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 -0.00005 -0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 218 8PX -0.00001 0.00000 0.00000 0.00002 0.00000 + 219 8PY 0.00000 0.00023 -0.00001 0.00000 -0.00003 + 220 8PZ 0.00000 -0.00011 -0.00001 0.00000 0.00002 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00017 -0.00001 0.00000 -0.00001 + 223 9PZ 0.00000 -0.00021 -0.00002 0.00000 0.00004 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00060 -0.00007 0.00000 0.00013 + 254 2S 0.00000 -0.00156 -0.00017 0.00000 0.00033 + 255 3S 0.00000 -0.00087 -0.00016 0.00000 0.00023 + 256 4S 0.00000 0.00070 0.00001 0.00000 -0.00015 + 257 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00003 0.00001 0.00000 -0.00001 + 260 6PZ 0.00000 -0.00003 0.00000 0.00000 0.00001 + 261 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 262 7PY 0.00000 0.00008 0.00002 0.00000 -0.00002 + 263 7PZ 0.00000 -0.00007 0.00000 0.00000 0.00002 + 264 8PX -0.00001 0.00000 0.00000 0.00002 0.00000 + 265 8PY 0.00000 -0.00024 0.00001 0.00000 0.00003 + 266 8PZ 0.00000 0.00011 0.00002 0.00000 -0.00001 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 -0.00022 0.00002 0.00000 0.00004 + 269 9PZ 0.00000 0.00016 0.00003 0.00000 -0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 -0.00003 0.00000 0.00000 0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00002 0.00000 0.00000 -0.00001 + 283 12D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00060 -0.00007 0.00000 -0.00013 + 300 2S 0.00000 0.00156 -0.00017 0.00000 -0.00033 + 301 3S 0.00000 0.00087 -0.00016 0.00000 -0.00023 + 302 4S 0.00000 -0.00070 0.00001 0.00000 0.00015 + 303 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00003 -0.00001 0.00000 -0.00001 + 306 6PZ 0.00000 0.00003 0.00000 0.00000 -0.00001 + 307 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 308 7PY 0.00000 0.00008 -0.00002 0.00000 -0.00002 + 309 7PZ 0.00000 0.00007 0.00000 0.00000 -0.00002 + 310 8PX -0.00001 0.00000 0.00000 0.00002 0.00000 + 311 8PY 0.00000 -0.00024 -0.00001 0.00000 0.00003 + 312 8PZ 0.00000 -0.00011 0.00002 0.00000 0.00001 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00022 -0.00002 0.00000 0.00004 + 315 9PZ 0.00000 -0.00016 0.00003 0.00000 0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00003 0.00000 0.00000 -0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00002 0.00000 0.00000 -0.00001 + 329 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 146 147 148 149 150 + 146 19G+2 0.00000 + 147 19G-2 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00001 0.00000 0.00000 -0.00002 0.00000 + 162 2S -0.00002 0.00000 0.00000 -0.00006 -0.00001 + 163 3S -0.00002 0.00000 0.00000 -0.00001 -0.00001 + 164 4S 0.00000 0.00000 0.00000 0.00003 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 177 9PZ -0.00001 0.00000 0.00000 -0.00002 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 + 208 2S -0.00002 0.00000 0.00000 0.00006 -0.00001 + 209 3S -0.00002 0.00000 0.00000 0.00001 -0.00001 + 210 4S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 223 9PZ -0.00001 0.00000 0.00000 0.00002 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00005 0.00000 0.00000 0.00006 0.00001 + 254 2S -0.00012 0.00000 0.00000 0.00015 0.00003 + 255 3S -0.00009 0.00000 0.00000 0.00009 0.00002 + 256 4S 0.00002 0.00000 0.00000 -0.00007 -0.00001 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00001 0.00000 0.00000 -0.00001 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 266 8PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00001 0.00000 0.00000 0.00002 0.00000 + 269 9PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00005 0.00000 0.00000 -0.00006 0.00001 + 300 2S -0.00012 0.00000 0.00000 -0.00015 0.00003 + 301 3S -0.00009 0.00000 0.00000 -0.00009 0.00002 + 302 4S 0.00002 0.00000 0.00000 0.00007 -0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.00001 0.00000 0.00000 -0.00001 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 312 8PZ 0.00001 0.00000 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00001 0.00000 0.00000 0.00002 0.00000 + 315 9PZ 0.00001 0.00000 0.00000 0.00001 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 152 153 154 155 + 151 19G-4 0.00000 + 152 20G 0 0.00000 0.00001 + 153 20G+1 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00001 0.00000 0.00005 -0.00002 + 162 2S 0.00000 -0.00002 0.00000 0.00013 -0.00005 + 163 3S 0.00000 -0.00006 0.00000 0.00015 -0.00005 + 164 4S 0.00000 -0.00003 0.00000 -0.00006 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 173 8PY 0.00000 0.00001 0.00000 -0.00001 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00002 0.00000 0.00001 0.00001 + 177 9PZ 0.00000 -0.00002 0.00000 -0.00003 -0.00001 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00001 0.00000 -0.00005 -0.00002 + 208 2S 0.00000 -0.00002 0.00000 -0.00013 -0.00005 + 209 3S 0.00000 -0.00006 0.00000 -0.00015 -0.00005 + 210 4S 0.00000 -0.00003 0.00000 0.00006 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 219 8PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00002 0.00000 0.00001 -0.00001 + 223 9PZ 0.00000 -0.00002 0.00000 0.00003 -0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00006 0.00000 0.00011 -0.00005 + 254 2S 0.00000 -0.00016 0.00000 0.00027 -0.00012 + 255 3S 0.00000 -0.00016 0.00000 0.00022 -0.00010 + 256 4S 0.00000 0.00000 0.00000 -0.00012 0.00002 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 261 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 262 7PY 0.00000 0.00001 0.00000 -0.00002 0.00001 + 263 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 264 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 265 8PY 0.00000 0.00001 0.00000 0.00002 0.00000 + 266 8PZ 0.00000 0.00002 0.00000 0.00000 0.00001 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00002 0.00000 0.00003 0.00001 + 269 9PZ 0.00000 0.00002 0.00000 0.00001 0.00002 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 283 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00006 0.00000 -0.00011 -0.00005 + 300 2S 0.00000 -0.00016 0.00000 -0.00027 -0.00012 + 301 3S 0.00000 -0.00016 0.00000 -0.00022 -0.00010 + 302 4S 0.00000 0.00000 0.00000 0.00012 0.00002 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 308 7PY 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 309 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 310 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 311 8PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 312 8PZ 0.00000 0.00002 0.00000 0.00000 0.00001 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00002 0.00000 0.00003 -0.00001 + 315 9PZ 0.00000 0.00002 0.00000 -0.00001 0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 329 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 157 158 159 160 + 156 20G-2 0.00000 + 157 20G+3 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00005 -0.00001 0.00000 + 162 2S 0.00000 0.00000 0.00014 -0.00004 0.00000 + 163 3S 0.00000 0.00000 0.00009 -0.00003 0.00000 + 164 4S 0.00000 0.00000 -0.00006 0.00001 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 172 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00005 -0.00001 0.00000 + 208 2S 0.00000 0.00000 -0.00014 -0.00004 0.00000 + 209 3S 0.00000 0.00000 -0.00009 -0.00003 0.00000 + 210 4S 0.00000 0.00000 0.00006 0.00001 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00000 + 254 2S 0.00000 0.00000 -0.00002 0.00002 0.00000 + 255 3S 0.00000 0.00000 0.00002 0.00001 0.00000 + 256 4S 0.00000 0.00000 0.00001 -0.00001 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 300 2S 0.00000 0.00000 0.00002 0.00002 0.00000 + 301 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 + 302 4S 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 162 163 164 165 + 161 3 H 1S 0.00537 + 162 2S 0.01366 0.03475 + 163 3S 0.00947 0.02408 0.01812 + 164 4S -0.00499 -0.01271 -0.00834 0.00528 + 165 5S -0.00009 -0.00022 -0.00022 0.00006 0.00001 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.00034 -0.00085 -0.00059 0.00029 0.00001 + 168 6PZ -0.00021 -0.00052 -0.00034 0.00023 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY -0.00094 -0.00238 -0.00173 0.00081 0.00002 + 171 7PZ -0.00060 -0.00153 -0.00107 0.00061 0.00001 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00078 0.00201 0.00092 -0.00103 0.00003 + 174 8PZ 0.00092 0.00235 0.00153 -0.00072 -0.00001 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00087 0.00223 0.00124 -0.00121 0.00001 + 177 9PZ 0.00086 0.00222 0.00109 -0.00066 0.00002 + 178 10D 0 -0.00001 -0.00003 -0.00003 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00009 0.00023 0.00016 -0.00009 0.00000 + 181 10D+2 -0.00007 -0.00018 -0.00013 0.00006 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00001 -0.00002 -0.00001 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00019 0.00048 0.00035 -0.00017 0.00000 + 186 11D+2 -0.00019 -0.00048 -0.00036 0.00016 0.00001 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00020 0.00051 0.00041 -0.00023 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00014 0.00036 0.00025 -0.00017 0.00000 + 191 12D+2 -0.00018 -0.00044 -0.00038 0.00010 0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00002 0.00005 0.00004 -0.00002 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.00001 -0.00002 -0.00001 0.00000 0.00000 + 196 13F+2 0.00004 0.00010 0.00007 -0.00004 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00003 0.00009 0.00007 -0.00003 0.00000 + 200 14F 0 0.00000 0.00001 -0.00002 -0.00002 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00009 -0.00022 -0.00016 0.00008 0.00000 + 203 14F+2 0.00012 0.00031 0.00021 -0.00011 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00009 0.00022 0.00015 -0.00009 0.00000 + 207 4 H 1S -0.00077 -0.00215 -0.00116 0.00210 -0.00011 + 208 2S -0.00215 -0.00590 -0.00317 0.00555 -0.00028 + 209 3S -0.00116 -0.00317 -0.00205 0.00388 -0.00013 + 210 4S 0.00210 0.00555 0.00388 -0.00291 0.00008 + 211 5S -0.00011 -0.00028 -0.00013 0.00008 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00007 0.00016 0.00012 0.00002 -0.00001 + 214 6PZ 0.00009 0.00023 0.00019 -0.00011 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00003 0.00004 0.00006 0.00023 -0.00002 + 217 7PZ 0.00020 0.00054 0.00042 -0.00031 0.00001 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00098 0.00254 0.00148 -0.00102 0.00002 + 220 8PZ 0.00018 0.00042 0.00062 0.00015 -0.00004 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00119 0.00307 0.00215 -0.00117 0.00001 + 223 9PZ 0.00024 0.00056 0.00105 0.00009 -0.00006 + 224 10D 0 -0.00002 -0.00005 -0.00004 0.00001 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00002 0.00006 0.00004 -0.00004 0.00000 + 227 10D+2 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00003 -0.00008 -0.00007 0.00002 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00004 0.00010 0.00006 -0.00009 0.00000 + 232 11D+2 0.00002 0.00004 0.00004 -0.00007 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00018 -0.00046 -0.00038 0.00021 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00011 0.00027 0.00021 -0.00012 0.00000 + 237 12D+2 -0.00015 -0.00037 -0.00024 0.00007 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00001 -0.00002 -0.00001 0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 -0.00002 -0.00005 -0.00003 0.00003 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00001 0.00003 0.00002 -0.00002 0.00000 + 246 14F 0 -0.00002 -0.00006 -0.00003 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.00002 -0.00005 -0.00003 0.00004 0.00000 + 249 14F+2 0.00000 0.00000 0.00001 0.00003 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00002 0.00006 0.00004 -0.00004 0.00000 + 253 5 H 1S -0.00048 -0.00133 0.00075 0.00067 -0.00010 + 254 2S -0.00133 -0.00361 0.00183 0.00186 -0.00025 + 255 3S 0.00075 0.00183 0.00469 -0.00031 -0.00016 + 256 4S 0.00067 0.00186 -0.00031 -0.00059 0.00013 + 257 5S -0.00010 -0.00025 -0.00016 0.00013 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00002 0.00006 -0.00002 -0.00003 0.00000 + 260 6PZ -0.00003 -0.00007 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 -0.00026 -0.00002 0.00001 + 263 7PZ -0.00001 -0.00005 0.00016 -0.00001 -0.00001 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00080 -0.00209 -0.00107 0.00085 -0.00003 + 266 8PZ 0.00063 0.00160 0.00087 -0.00068 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00032 -0.00087 -0.00018 0.00027 -0.00005 + 269 9PZ 0.00081 0.00208 0.00124 -0.00111 0.00001 + 270 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00001 0.00003 -0.00001 -0.00001 0.00000 + 273 10D+2 0.00001 0.00001 -0.00001 -0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00004 0.00010 0.00007 -0.00003 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00001 0.00003 -0.00005 -0.00002 0.00000 + 278 11D+2 -0.00003 -0.00007 -0.00012 0.00002 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00009 0.00022 0.00027 -0.00010 -0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00009 0.00022 0.00010 -0.00004 0.00000 + 283 12D+2 -0.00012 -0.00032 -0.00025 0.00010 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00001 0.00002 0.00000 -0.00001 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 -0.00001 -0.00001 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 -0.00002 -0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 292 14F 0 0.00004 0.00010 0.00007 -0.00003 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00005 0.00013 0.00006 -0.00004 0.00000 + 295 14F+2 0.00003 0.00007 0.00002 -0.00003 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00002 -0.00005 -0.00001 0.00002 0.00000 + 299 6 H 1S 0.00060 0.00163 -0.00063 -0.00068 0.00014 + 300 2S 0.00163 0.00443 -0.00140 -0.00181 0.00037 + 301 3S -0.00063 -0.00140 -0.00363 0.00109 0.00027 + 302 4S -0.00068 -0.00181 0.00109 0.00109 -0.00015 + 303 5S 0.00014 0.00037 0.00027 -0.00015 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00002 0.00007 -0.00004 -0.00003 0.00001 + 306 6PZ -0.00001 -0.00003 -0.00013 -0.00002 0.00001 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.00001 -0.00002 -0.00026 0.00002 0.00002 + 309 7PZ -0.00004 -0.00010 -0.00033 0.00001 0.00002 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -0.00069 -0.00180 -0.00070 0.00091 -0.00003 + 312 8PZ -0.00019 -0.00053 -0.00022 0.00027 -0.00003 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00035 -0.00091 0.00008 0.00053 -0.00003 + 315 9PZ -0.00122 -0.00314 -0.00212 0.00124 -0.00001 + 316 10D 0 -0.00001 -0.00001 -0.00002 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00001 -0.00003 -0.00001 0.00000 + 319 10D+2 -0.00001 -0.00002 0.00000 0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00001 0.00002 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00001 0.00004 -0.00003 -0.00001 0.00001 + 324 11D+2 0.00002 0.00006 0.00009 -0.00004 -0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00007 -0.00017 -0.00023 0.00008 0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00011 -0.00029 -0.00029 0.00007 0.00001 + 329 12D+2 0.00004 0.00010 0.00006 -0.00008 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00001 0.00002 0.00001 0.00000 0.00000 + 334 13F+2 -0.00001 -0.00002 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 338 14F 0 -0.00003 -0.00007 -0.00003 0.00004 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00003 -0.00007 -0.00008 0.00001 0.00000 + 341 14F+2 -0.00001 -0.00002 0.00003 0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.00001 0.00003 0.00001 0.00000 + 166 167 168 169 170 + 166 6PX 0.00000 + 167 6PY 0.00000 0.00002 + 168 6PZ 0.00000 0.00001 0.00001 + 169 7PX 0.00001 0.00000 0.00000 0.00004 + 170 7PY 0.00000 0.00006 0.00003 0.00000 0.00017 + 171 7PZ 0.00000 0.00004 0.00003 0.00000 0.00010 + 172 8PX 0.00003 0.00000 0.00000 0.00008 0.00000 + 173 8PY 0.00000 -0.00003 -0.00004 0.00000 -0.00009 + 174 8PZ 0.00000 -0.00006 -0.00003 0.00000 -0.00016 + 175 9PX 0.00001 0.00000 0.00000 0.00002 0.00000 + 176 9PY 0.00000 -0.00003 -0.00005 0.00000 -0.00011 + 177 9PZ 0.00000 -0.00006 -0.00002 0.00000 -0.00013 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 185 11D-1 0.00000 -0.00001 -0.00001 0.00000 -0.00003 + 186 11D+2 0.00000 0.00001 0.00001 0.00000 0.00003 + 187 11D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 188 12D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00003 + 189 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 190 12D-1 0.00000 -0.00001 -0.00001 0.00000 -0.00002 + 191 12D+2 0.00000 0.00001 0.00000 0.00000 0.00004 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 0.00000 0.00002 + 203 14F+2 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 207 4 H 1S 0.00000 -0.00007 0.00009 0.00000 -0.00003 + 208 2S 0.00000 -0.00016 0.00023 0.00000 -0.00004 + 209 3S 0.00000 -0.00012 0.00019 0.00000 -0.00006 + 210 4S 0.00000 -0.00002 -0.00011 0.00000 -0.00023 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00002 + 212 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 215 7PX 0.00001 0.00000 0.00000 0.00004 0.00000 + 216 7PY 0.00000 -0.00002 0.00001 0.00000 -0.00003 + 217 7PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 218 8PX 0.00003 0.00000 0.00000 0.00008 0.00000 + 219 8PY 0.00000 -0.00005 -0.00003 0.00000 -0.00014 + 220 8PZ 0.00000 -0.00003 0.00000 0.00000 -0.00008 + 221 9PX 0.00001 0.00000 0.00000 0.00002 0.00000 + 222 9PY 0.00000 -0.00006 -0.00004 0.00000 -0.00019 + 223 9PZ 0.00000 -0.00003 0.00000 0.00000 -0.00010 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 230 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 234 12D 0 0.00000 0.00001 0.00001 0.00000 0.00003 + 235 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 237 12D+2 0.00000 0.00001 0.00000 0.00000 0.00003 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00002 0.00003 0.00000 0.00000 + 254 2S 0.00000 0.00006 0.00007 0.00000 0.00000 + 255 3S 0.00000 -0.00002 0.00000 0.00000 -0.00026 + 256 4S 0.00000 -0.00003 0.00000 0.00000 -0.00002 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00001 + 258 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00001 0.00000 0.00000 0.00004 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 264 8PX 0.00003 0.00000 0.00000 0.00008 0.00000 + 265 8PY 0.00000 0.00004 0.00003 0.00000 0.00010 + 266 8PZ 0.00000 -0.00004 -0.00003 0.00000 -0.00010 + 267 9PX 0.00001 0.00000 0.00000 0.00002 0.00000 + 268 9PY 0.00000 0.00001 0.00000 0.00000 0.00002 + 269 9PZ 0.00000 -0.00003 -0.00005 0.00000 -0.00010 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 276 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 279 11D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 280 12D 0 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 281 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 283 12D+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00002 0.00001 0.00000 0.00001 + 300 2S 0.00000 -0.00007 0.00003 0.00000 0.00002 + 301 3S 0.00000 0.00004 0.00013 0.00000 0.00026 + 302 4S 0.00000 0.00003 0.00002 0.00000 -0.00002 + 303 5S 0.00000 -0.00001 -0.00001 0.00000 -0.00002 + 304 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 307 7PX 0.00001 0.00000 0.00000 0.00004 0.00000 + 308 7PY 0.00000 0.00000 0.00001 0.00000 0.00002 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 310 8PX 0.00003 0.00000 0.00000 0.00008 0.00000 + 311 8PY 0.00000 0.00003 0.00004 0.00000 0.00007 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00001 0.00000 0.00000 0.00002 0.00000 + 314 9PY 0.00000 0.00002 0.00002 0.00000 0.00002 + 315 9PZ 0.00000 0.00006 0.00004 0.00000 0.00019 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 327 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 328 12D-1 0.00000 0.00001 0.00000 0.00000 0.00003 + 329 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 172 173 174 175 + 171 7PZ 0.00007 + 172 8PX 0.00000 0.00018 + 173 8PY -0.00010 0.00000 0.00039 + 174 8PZ -0.00008 0.00000 0.00014 0.00026 + 175 9PX 0.00000 0.00005 0.00000 0.00000 0.00001 + 176 9PY -0.00013 0.00000 0.00036 0.00007 0.00000 + 177 9PZ -0.00005 0.00000 0.00024 0.00028 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 180 10D-1 -0.00001 0.00000 0.00001 0.00001 0.00000 + 181 10D+2 0.00001 0.00000 -0.00001 -0.00001 0.00000 + 182 10D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 184 11D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 185 11D-1 -0.00002 0.00000 0.00003 0.00003 0.00000 + 186 11D+2 0.00002 0.00000 -0.00001 -0.00003 0.00000 + 187 11D-2 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 188 12D 0 -0.00003 0.00000 0.00003 0.00001 0.00000 + 189 12D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 190 12D-1 -0.00002 0.00000 0.00003 0.00002 0.00000 + 191 12D+2 0.00002 0.00000 0.00002 -0.00003 0.00000 + 192 12D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00001 0.00001 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 200 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 201 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 202 14F-1 0.00001 0.00000 -0.00001 -0.00002 0.00000 + 203 14F+2 -0.00001 0.00000 0.00002 0.00002 0.00000 + 204 14F-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.00001 0.00000 0.00002 0.00001 0.00000 + 207 4 H 1S 0.00020 0.00000 -0.00098 0.00018 0.00000 + 208 2S 0.00054 0.00000 -0.00254 0.00042 0.00000 + 209 3S 0.00042 0.00000 -0.00148 0.00062 0.00000 + 210 4S -0.00031 0.00000 0.00102 0.00015 0.00000 + 211 5S 0.00001 0.00000 -0.00002 -0.00004 0.00000 + 212 6PX 0.00000 0.00003 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 -0.00005 0.00003 0.00000 + 214 6PZ -0.00001 0.00000 0.00003 0.00000 0.00000 + 215 7PX 0.00000 0.00008 0.00000 0.00000 0.00002 + 216 7PY 0.00002 0.00000 -0.00014 0.00008 0.00000 + 217 7PZ -0.00004 0.00000 0.00010 -0.00001 0.00000 + 218 8PX 0.00000 0.00018 0.00000 0.00000 0.00005 + 219 8PY -0.00010 0.00000 0.00035 0.00021 0.00000 + 220 8PZ -0.00001 0.00000 -0.00021 0.00009 0.00000 + 221 9PX 0.00000 0.00005 0.00000 0.00000 0.00001 + 222 9PY -0.00013 0.00000 0.00029 0.00021 0.00000 + 223 9PZ -0.00003 0.00000 -0.00032 -0.00002 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00001 -0.00001 0.00000 + 228 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 230 11D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 231 11D-1 -0.00001 0.00000 0.00004 -0.00001 0.00000 + 232 11D+2 -0.00001 0.00000 0.00003 -0.00001 0.00000 + 233 11D-2 0.00000 0.00003 0.00000 0.00000 0.00001 + 234 12D 0 0.00003 0.00000 -0.00003 -0.00001 0.00000 + 235 12D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 236 12D-1 -0.00001 0.00000 0.00002 0.00000 0.00000 + 237 12D+2 0.00001 0.00000 0.00000 -0.00005 0.00000 + 238 12D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 247 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 -0.00002 0.00001 0.00000 + 249 14F+2 0.00000 0.00000 -0.00002 0.00001 0.00000 + 250 14F-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00000 -0.00080 -0.00063 0.00000 + 254 2S 0.00005 0.00000 -0.00209 -0.00160 0.00000 + 255 3S -0.00016 0.00000 -0.00107 -0.00087 0.00000 + 256 4S 0.00001 0.00000 0.00085 0.00068 0.00000 + 257 5S 0.00001 0.00000 -0.00003 0.00000 0.00000 + 258 6PX 0.00000 0.00003 0.00000 0.00000 0.00001 + 259 6PY 0.00000 0.00000 0.00004 0.00004 0.00000 + 260 6PZ 0.00000 0.00000 -0.00003 -0.00003 0.00000 + 261 7PX 0.00000 0.00008 0.00000 0.00000 0.00002 + 262 7PY 0.00001 0.00000 0.00010 0.00010 0.00000 + 263 7PZ -0.00001 0.00000 -0.00007 -0.00008 0.00000 + 264 8PX 0.00000 0.00018 0.00000 0.00000 0.00005 + 265 8PY 0.00007 0.00000 -0.00034 -0.00019 0.00000 + 266 8PZ -0.00008 0.00000 0.00019 0.00018 0.00000 + 267 9PX 0.00000 0.00005 0.00000 0.00000 0.00001 + 268 9PY 0.00000 0.00000 -0.00026 -0.00016 0.00000 + 269 9PZ -0.00012 0.00000 0.00035 0.00013 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00001 0.00001 0.00000 + 273 10D+2 0.00000 0.00000 0.00001 0.00001 0.00000 + 274 10D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 276 11D+1 0.00000 0.00002 0.00000 0.00000 0.00001 + 277 11D-1 0.00000 0.00000 0.00003 0.00002 0.00000 + 278 11D+2 0.00000 0.00000 0.00002 0.00002 0.00000 + 279 11D-2 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 280 12D 0 -0.00002 0.00000 -0.00002 -0.00001 0.00000 + 281 12D+1 0.00000 0.00002 0.00000 0.00000 0.00001 + 282 12D-1 0.00000 0.00000 0.00001 0.00004 0.00000 + 283 12D+2 0.00001 0.00000 -0.00001 0.00000 0.00000 + 284 12D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00001 0.00001 0.00000 + 293 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00001 0.00002 0.00000 + 295 14F+2 0.00000 0.00000 0.00002 0.00002 0.00000 + 296 14F-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 299 6 H 1S 0.00004 0.00000 0.00069 0.00019 0.00000 + 300 2S 0.00010 0.00000 0.00180 0.00053 0.00000 + 301 3S 0.00033 0.00000 0.00070 0.00022 0.00000 + 302 4S -0.00001 0.00000 -0.00091 -0.00027 0.00000 + 303 5S -0.00002 0.00000 0.00003 0.00003 0.00000 + 304 6PX 0.00000 0.00003 0.00000 0.00000 0.00001 + 305 6PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 307 7PX 0.00000 0.00008 0.00000 0.00000 0.00002 + 308 7PY 0.00002 0.00000 0.00007 0.00000 0.00000 + 309 7PZ 0.00002 0.00000 0.00008 0.00001 0.00000 + 310 8PX 0.00000 0.00018 0.00000 0.00000 0.00005 + 311 8PY 0.00008 0.00000 -0.00038 -0.00016 0.00000 + 312 8PZ 0.00001 0.00000 -0.00016 0.00001 0.00000 + 313 9PX 0.00000 0.00005 0.00000 0.00000 0.00001 + 314 9PY 0.00003 0.00000 -0.00032 -0.00014 0.00000 + 315 9PZ 0.00013 0.00000 -0.00028 -0.00015 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 320 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 322 11D+1 0.00000 0.00002 0.00000 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00002 0.00001 0.00000 + 324 11D+2 -0.00001 0.00000 -0.00001 0.00000 0.00000 + 325 11D-2 0.00000 0.00003 0.00000 0.00000 0.00001 + 326 12D 0 0.00002 0.00000 0.00002 0.00002 0.00000 + 327 12D+1 0.00000 0.00002 0.00000 0.00000 0.00001 + 328 12D-1 0.00001 0.00000 0.00003 -0.00002 0.00000 + 329 12D+2 -0.00001 0.00000 0.00003 0.00001 0.00000 + 330 12D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 339 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00001 -0.00001 0.00000 + 341 14F+2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 342 14F-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 176 177 178 179 180 + 176 9PY 0.00042 + 177 9PZ 0.00009 0.00050 + 178 10D 0 0.00000 -0.00001 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00002 0.00001 0.00000 0.00000 0.00000 + 181 10D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00003 0.00003 0.00000 0.00000 0.00000 + 186 11D+2 -0.00002 -0.00002 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00006 -0.00001 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00004 -0.00001 0.00000 0.00000 0.00000 + 191 12D+2 0.00002 -0.00002 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00001 0.00001 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00001 0.00001 0.00000 0.00000 0.00000 + 200 14F 0 0.00001 0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00001 -0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00002 0.00002 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00002 0.00001 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00119 0.00024 -0.00002 0.00000 -0.00002 + 208 2S -0.00307 0.00056 -0.00005 0.00000 -0.00006 + 209 3S -0.00215 0.00105 -0.00004 0.00000 -0.00004 + 210 4S 0.00117 0.00009 0.00001 0.00000 0.00004 + 211 5S -0.00001 -0.00006 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00006 0.00003 0.00000 0.00000 0.00000 + 214 6PZ 0.00004 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.00019 0.00010 0.00000 0.00000 0.00000 + 217 7PZ 0.00013 -0.00003 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 219 8PY 0.00029 0.00032 0.00000 0.00000 0.00002 + 220 8PZ -0.00021 -0.00002 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00029 0.00022 0.00000 0.00000 0.00002 + 223 9PZ -0.00022 -0.00018 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00001 -0.00001 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00005 -0.00001 0.00000 0.00000 0.00000 + 232 11D+2 0.00004 -0.00003 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00006 0.00002 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00004 0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00002 -0.00007 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00001 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 -0.00002 0.00001 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00002 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00032 -0.00081 0.00000 0.00000 -0.00001 + 254 2S -0.00087 -0.00208 0.00000 0.00000 -0.00003 + 255 3S -0.00018 -0.00124 -0.00001 0.00000 0.00001 + 256 4S 0.00027 0.00111 0.00000 0.00000 0.00001 + 257 5S -0.00005 -0.00001 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00001 0.00003 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00002 0.00010 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 265 8PY -0.00026 -0.00035 0.00000 0.00000 -0.00001 + 266 8PZ 0.00016 0.00013 0.00000 0.00000 0.00001 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00011 -0.00038 0.00000 0.00000 0.00000 + 269 9PZ 0.00038 0.00004 0.00000 0.00000 0.00002 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00001 0.00003 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00002 -0.00005 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00001 0.00006 0.00000 0.00000 0.00000 + 283 12D+2 -0.00002 -0.00003 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 292 14F 0 0.00001 0.00001 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 295 14F+2 0.00001 0.00002 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00002 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00035 0.00122 -0.00001 0.00000 0.00000 + 300 2S 0.00091 0.00314 -0.00001 0.00000 0.00001 + 301 3S -0.00008 0.00212 -0.00002 0.00000 -0.00003 + 302 4S -0.00053 -0.00124 0.00000 0.00000 -0.00001 + 303 5S 0.00003 0.00001 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00002 0.00006 0.00000 0.00000 0.00000 + 306 6PZ 0.00002 0.00004 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00002 0.00019 0.00000 0.00000 0.00000 + 309 7PZ 0.00003 0.00013 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 311 8PY -0.00032 -0.00028 0.00000 0.00000 -0.00001 + 312 8PZ -0.00014 -0.00015 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00021 -0.00031 0.00000 0.00000 -0.00001 + 315 9PZ -0.00031 -0.00025 0.00000 0.00000 -0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00001 0.00002 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 -0.00001 0.00001 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00001 0.00005 0.00000 0.00000 0.00000 + 324 11D+2 0.00001 -0.00004 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00002 0.00006 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00001 0.00001 0.00000 0.00000 0.00000 + 329 12D+2 0.00003 -0.00003 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 338 14F 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00001 0.00001 0.00000 0.00000 0.00000 + 341 14F+2 -0.00001 -0.00002 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.00001 -0.00002 0.00000 0.00000 0.00000 + 181 182 183 184 185 + 181 10D+2 0.00000 + 182 10D-2 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00001 0.00000 -0.00003 0.00000 -0.00004 + 208 2S -0.00001 0.00000 -0.00008 0.00000 -0.00010 + 209 3S -0.00002 0.00000 -0.00007 0.00000 -0.00006 + 210 4S -0.00001 0.00000 0.00002 0.00000 0.00009 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 218 8PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 219 8PY -0.00001 0.00000 0.00000 0.00000 0.00004 + 220 8PZ -0.00001 0.00000 -0.00001 0.00000 0.00001 + 221 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 222 9PY -0.00001 0.00000 0.00000 0.00000 0.00005 + 223 9PZ -0.00001 0.00000 0.00000 0.00000 0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00000 0.00004 0.00000 -0.00001 + 254 2S 0.00001 0.00000 0.00010 0.00000 -0.00003 + 255 3S -0.00001 0.00000 0.00007 0.00000 0.00005 + 256 4S -0.00001 0.00000 -0.00003 0.00000 0.00002 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 262 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 265 8PY 0.00001 0.00000 0.00000 0.00000 -0.00003 + 266 8PZ -0.00001 0.00000 -0.00001 0.00000 0.00002 + 267 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 269 9PZ -0.00001 0.00000 0.00000 0.00000 0.00003 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00001 0.00000 0.00001 0.00000 0.00001 + 300 2S -0.00002 0.00000 0.00002 0.00000 0.00004 + 301 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 302 4S 0.00001 0.00000 0.00000 0.00000 -0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 311 8PY 0.00001 0.00000 0.00000 0.00000 -0.00002 + 312 8PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 + 313 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 314 9PY 0.00000 0.00000 0.00001 0.00000 -0.00001 + 315 9PZ 0.00001 0.00000 -0.00001 0.00000 -0.00005 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 187 188 189 190 + 186 11D+2 0.00001 + 187 11D-2 0.00000 0.00000 + 188 12D 0 -0.00001 0.00000 0.00002 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00001 0.00000 0.00001 + 191 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00002 0.00000 -0.00018 0.00000 -0.00011 + 208 2S 0.00004 0.00000 -0.00046 0.00000 -0.00027 + 209 3S 0.00004 0.00000 -0.00038 0.00000 -0.00021 + 210 4S -0.00007 0.00000 0.00021 0.00000 0.00012 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 215 7PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00000 -0.00003 0.00000 -0.00002 + 217 7PZ -0.00001 0.00000 0.00003 0.00000 0.00001 + 218 8PX 0.00000 -0.00003 0.00000 -0.00002 0.00000 + 219 8PY -0.00003 0.00000 0.00003 0.00000 0.00002 + 220 8PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 + 221 9PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 222 9PY -0.00004 0.00000 0.00006 0.00000 0.00004 + 223 9PZ -0.00003 0.00000 0.00002 0.00000 -0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00000 -0.00002 0.00000 -0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00003 0.00000 0.00009 0.00000 -0.00009 + 254 2S -0.00007 0.00000 0.00022 0.00000 -0.00022 + 255 3S -0.00012 0.00000 0.00027 0.00000 -0.00010 + 256 4S 0.00002 0.00000 -0.00010 0.00000 0.00004 + 257 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 260 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 261 7PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 262 7PY 0.00001 0.00000 -0.00002 0.00000 0.00002 + 263 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 264 8PX 0.00000 -0.00003 0.00000 -0.00002 0.00000 + 265 8PY 0.00002 0.00000 -0.00002 0.00000 -0.00001 + 266 8PZ -0.00002 0.00000 0.00001 0.00000 0.00004 + 267 9PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 268 9PY 0.00000 0.00000 0.00002 0.00000 0.00001 + 269 9PZ -0.00002 0.00000 0.00005 0.00000 0.00006 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00001 0.00000 0.00001 0.00000 0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 283 12D+2 0.00001 0.00000 -0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00002 0.00000 -0.00007 0.00000 -0.00011 + 300 2S 0.00006 0.00000 -0.00017 0.00000 -0.00029 + 301 3S 0.00009 0.00000 -0.00023 0.00000 -0.00029 + 302 4S -0.00004 0.00000 0.00008 0.00000 0.00007 + 303 5S -0.00001 0.00000 0.00001 0.00000 0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 308 7PY 0.00001 0.00000 -0.00002 0.00000 -0.00003 + 309 7PZ 0.00001 0.00000 -0.00002 0.00000 -0.00001 + 310 8PX 0.00000 -0.00003 0.00000 -0.00002 0.00000 + 311 8PY 0.00001 0.00000 -0.00002 0.00000 -0.00003 + 312 8PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 + 313 9PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 314 9PY -0.00001 0.00000 0.00002 0.00000 -0.00001 + 315 9PZ 0.00004 0.00000 -0.00006 0.00000 -0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00001 0.00000 0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00001 0.00000 -0.00001 0.00000 -0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00001 0.00000 -0.00001 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00001 0.00000 0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 192 193 194 195 + 191 12D+2 0.00002 + 192 12D-2 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00015 0.00000 -0.00001 0.00000 0.00000 + 208 2S -0.00037 0.00000 -0.00002 0.00000 0.00000 + 209 3S -0.00024 0.00000 -0.00001 0.00000 0.00000 + 210 4S 0.00007 0.00000 0.00001 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -0.00005 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00002 0.00000 0.00001 0.00000 0.00000 + 223 9PZ -0.00007 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00012 0.00000 -0.00001 0.00000 0.00000 + 254 2S -0.00032 0.00000 -0.00002 0.00000 -0.00001 + 255 3S -0.00025 0.00000 0.00000 0.00000 -0.00001 + 256 4S 0.00010 0.00000 0.00001 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00002 0.00000 0.00000 0.00000 0.00000 + 263 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 265 8PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00004 0.00000 0.00000 0.00000 -0.00001 + 300 2S 0.00010 0.00000 0.00001 0.00000 -0.00002 + 301 3S 0.00006 0.00000 0.00000 0.00000 -0.00001 + 302 4S -0.00008 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 311 8PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 312 8PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 197 198 199 200 + 196 13F+2 0.00000 + 197 13F-2 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00002 0.00000 0.00000 -0.00001 -0.00002 + 208 2S -0.00005 0.00000 0.00000 -0.00003 -0.00006 + 209 3S -0.00003 0.00000 0.00000 -0.00002 -0.00003 + 210 4S 0.00003 0.00000 0.00000 0.00002 0.00001 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00001 0.00000 0.00000 0.00001 0.00001 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 + 254 2S -0.00001 0.00000 0.00000 0.00000 -0.00010 + 255 3S 0.00002 0.00000 0.00000 0.00002 -0.00007 + 256 4S 0.00001 0.00000 0.00000 0.00000 0.00003 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00001 0.00000 0.00000 -0.00001 -0.00001 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 269 9PZ 0.00001 0.00000 0.00000 0.00001 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00001 0.00000 0.00000 0.00000 0.00003 + 300 2S 0.00002 0.00000 0.00000 0.00001 0.00007 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00003 + 302 4S 0.00000 0.00000 0.00000 0.00000 -0.00004 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -0.00001 0.00000 0.00000 0.00000 -0.00001 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 315 9PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 202 203 204 205 + 201 14F+1 0.00000 + 202 14F-1 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00005 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00003 0.00001 0.00000 0.00000 + 210 4S 0.00000 -0.00004 0.00003 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 219 8PY 0.00000 -0.00002 0.00002 0.00000 0.00000 + 220 8PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 -0.00002 0.00002 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00005 -0.00003 0.00000 0.00000 + 254 2S 0.00000 0.00013 -0.00007 0.00000 0.00000 + 255 3S 0.00000 0.00006 -0.00002 0.00000 0.00000 + 256 4S 0.00000 -0.00004 0.00003 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 265 8PY 0.00000 0.00001 -0.00002 0.00000 0.00000 + 266 8PZ 0.00000 -0.00002 0.00002 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 269 9PZ 0.00000 -0.00002 0.00002 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00003 0.00001 0.00000 0.00000 + 300 2S 0.00000 0.00007 0.00002 0.00000 0.00000 + 301 3S 0.00000 0.00008 -0.00003 0.00000 0.00000 + 302 4S 0.00000 -0.00001 -0.00001 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 311 8PY 0.00000 0.00001 -0.00002 0.00000 0.00000 + 312 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00001 -0.00001 0.00000 0.00000 + 315 9PZ 0.00000 0.00001 -0.00002 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 207 208 209 210 + 206 14F-3 0.00000 + 207 4 H 1S -0.00002 0.00537 + 208 2S -0.00006 0.01366 0.03475 + 209 3S -0.00004 0.00947 0.02408 0.01812 + 210 4S 0.00004 -0.00499 -0.01271 -0.00834 0.00528 + 211 5S 0.00000 -0.00009 -0.00022 -0.00022 0.00006 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00034 0.00085 0.00059 -0.00029 + 214 6PZ 0.00000 -0.00021 -0.00052 -0.00034 0.00023 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00094 0.00238 0.00173 -0.00081 + 217 7PZ 0.00000 -0.00060 -0.00153 -0.00107 0.00061 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00002 -0.00078 -0.00201 -0.00092 0.00103 + 220 8PZ 0.00000 0.00092 0.00235 0.00153 -0.00072 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00002 -0.00087 -0.00223 -0.00124 0.00121 + 223 9PZ 0.00000 0.00086 0.00222 0.00109 -0.00066 + 224 10D 0 0.00000 -0.00001 -0.00003 -0.00003 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.00009 -0.00023 -0.00016 0.00009 + 227 10D+2 0.00000 -0.00007 -0.00018 -0.00013 0.00006 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00001 -0.00002 -0.00001 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 -0.00019 -0.00048 -0.00035 0.00017 + 232 11D+2 0.00000 -0.00019 -0.00048 -0.00036 0.00016 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00020 0.00051 0.00041 -0.00023 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.00014 -0.00036 -0.00025 0.00017 + 237 12D+2 0.00000 -0.00018 -0.00044 -0.00038 0.00010 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00002 0.00005 0.00004 -0.00002 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00001 0.00002 0.00001 0.00000 + 242 13F+2 0.00000 0.00004 0.00010 0.00007 -0.00004 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 -0.00003 -0.00009 -0.00007 0.00003 + 246 14F 0 0.00000 0.00000 0.00001 -0.00002 -0.00002 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00009 0.00022 0.00016 -0.00008 + 249 14F+2 0.00000 0.00012 0.00031 0.00021 -0.00011 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00009 -0.00022 -0.00015 0.00009 + 253 5 H 1S -0.00002 0.00060 0.00163 -0.00063 -0.00068 + 254 2S -0.00005 0.00163 0.00443 -0.00140 -0.00181 + 255 3S -0.00001 -0.00063 -0.00140 -0.00363 0.00109 + 256 4S 0.00002 -0.00068 -0.00181 0.00109 0.00109 + 257 5S 0.00000 0.00014 0.00037 0.00027 -0.00015 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 -0.00002 -0.00007 0.00004 0.00003 + 260 6PZ 0.00000 -0.00001 -0.00003 -0.00013 -0.00002 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00001 0.00002 0.00026 -0.00002 + 263 7PZ 0.00000 -0.00004 -0.00010 -0.00033 0.00001 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00001 0.00069 0.00180 0.00070 -0.00091 + 266 8PZ 0.00001 -0.00019 -0.00053 -0.00022 0.00027 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00035 0.00091 -0.00008 -0.00053 + 269 9PZ 0.00002 -0.00122 -0.00314 -0.00212 0.00124 + 270 10D 0 0.00000 -0.00001 -0.00001 -0.00002 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 -0.00001 0.00003 0.00001 + 273 10D+2 0.00000 -0.00001 -0.00002 0.00000 0.00001 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00001 0.00002 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 -0.00001 -0.00004 0.00003 0.00001 + 278 11D+2 0.00000 0.00002 0.00006 0.00009 -0.00004 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 -0.00007 -0.00017 -0.00023 0.00008 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00011 0.00029 0.00029 -0.00007 + 283 12D+2 0.00000 0.00004 0.00010 0.00006 -0.00008 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 -0.00001 -0.00002 -0.00001 0.00000 + 288 13F+2 0.00000 -0.00001 -0.00002 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 292 14F 0 0.00000 -0.00003 -0.00007 -0.00003 0.00004 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00003 0.00007 0.00008 -0.00001 + 295 14F+2 0.00000 -0.00001 -0.00002 0.00003 0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00001 -0.00003 -0.00001 + 299 6 H 1S 0.00000 -0.00048 -0.00133 0.00075 0.00067 + 300 2S 0.00001 -0.00133 -0.00361 0.00183 0.00186 + 301 3S -0.00003 0.00075 0.00183 0.00469 -0.00031 + 302 4S -0.00001 0.00067 0.00186 -0.00031 -0.00059 + 303 5S 0.00000 -0.00010 -0.00025 -0.00016 0.00013 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 -0.00002 -0.00006 0.00002 0.00003 + 306 6PZ 0.00000 -0.00003 -0.00007 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00026 0.00002 + 309 7PZ 0.00000 -0.00001 -0.00005 0.00016 -0.00001 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -0.00001 0.00080 0.00209 0.00107 -0.00085 + 312 8PZ 0.00000 0.00063 0.00160 0.00087 -0.00068 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00001 0.00032 0.00087 0.00018 -0.00027 + 315 9PZ -0.00002 0.00081 0.00208 0.00124 -0.00111 + 316 10D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 -0.00001 -0.00003 0.00001 0.00001 + 319 10D+2 0.00000 0.00001 0.00001 -0.00001 -0.00001 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00004 0.00010 0.00007 -0.00003 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 -0.00001 -0.00003 0.00005 0.00002 + 324 11D+2 0.00000 -0.00003 -0.00007 -0.00012 0.00002 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00009 0.00022 0.00027 -0.00010 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.00009 -0.00022 -0.00010 0.00004 + 329 12D+2 0.00000 -0.00012 -0.00032 -0.00025 0.00010 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00001 0.00002 0.00000 -0.00001 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00001 0.00001 0.00000 + 334 13F+2 0.00000 0.00000 0.00001 -0.00002 -0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 338 14F 0 0.00000 0.00004 0.00010 0.00007 -0.00003 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 -0.00005 -0.00013 -0.00006 0.00004 + 341 14F+2 0.00000 0.00003 0.00007 0.00002 -0.00003 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00002 0.00005 0.00001 -0.00002 + 211 212 213 214 215 + 211 5S 0.00001 + 212 6PX 0.00000 0.00000 + 213 6PY -0.00001 0.00000 0.00002 + 214 6PZ 0.00000 0.00000 -0.00001 0.00001 + 215 7PX 0.00000 0.00001 0.00000 0.00000 0.00004 + 216 7PY -0.00002 0.00000 0.00006 -0.00003 0.00000 + 217 7PZ 0.00001 0.00000 -0.00004 0.00003 0.00000 + 218 8PX 0.00000 0.00003 0.00000 0.00000 0.00008 + 219 8PY -0.00003 0.00000 -0.00003 0.00004 0.00000 + 220 8PZ -0.00001 0.00000 0.00006 -0.00003 0.00000 + 221 9PX 0.00000 0.00001 0.00000 0.00000 0.00002 + 222 9PY -0.00001 0.00000 -0.00003 0.00005 0.00000 + 223 9PZ 0.00002 0.00000 0.00006 -0.00002 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 231 11D-1 0.00000 0.00000 -0.00001 0.00001 0.00000 + 232 11D+2 0.00001 0.00000 -0.00001 0.00001 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 234 12D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 236 12D-1 0.00000 0.00000 -0.00001 0.00001 0.00000 + 237 12D+2 0.00001 0.00000 -0.00001 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 253 5 H 1S 0.00014 0.00000 0.00002 0.00001 0.00000 + 254 2S 0.00037 0.00000 0.00007 0.00003 0.00000 + 255 3S 0.00027 0.00000 -0.00004 0.00013 0.00000 + 256 4S -0.00015 0.00000 -0.00003 0.00002 0.00000 + 257 5S 0.00000 0.00000 0.00001 -0.00001 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 259 6PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00001 0.00000 0.00000 0.00004 + 262 7PY -0.00002 0.00000 0.00000 -0.00001 0.00000 + 263 7PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00003 0.00000 0.00000 0.00008 + 265 8PY 0.00003 0.00000 0.00003 -0.00004 0.00000 + 266 8PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00001 0.00000 0.00000 0.00002 + 268 9PY 0.00003 0.00000 0.00002 -0.00002 0.00000 + 269 9PZ -0.00001 0.00000 -0.00006 0.00004 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 277 11D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 280 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 282 12D-1 -0.00001 0.00000 0.00001 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00010 0.00000 -0.00002 0.00003 0.00000 + 300 2S -0.00025 0.00000 -0.00006 0.00007 0.00000 + 301 3S -0.00016 0.00000 0.00002 0.00000 0.00000 + 302 4S 0.00013 0.00000 0.00003 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00001 0.00000 0.00000 0.00004 + 308 7PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 309 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00003 0.00000 0.00000 0.00008 + 311 8PY 0.00003 0.00000 0.00004 -0.00003 0.00000 + 312 8PZ 0.00000 0.00000 0.00004 -0.00003 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00002 + 314 9PY 0.00005 0.00000 0.00001 0.00000 0.00000 + 315 9PZ 0.00001 0.00000 0.00003 -0.00005 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 326 12D 0 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 328 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 217 218 219 220 + 216 7PY 0.00017 + 217 7PZ -0.00010 0.00007 + 218 8PX 0.00000 0.00000 0.00018 + 219 8PY -0.00009 0.00010 0.00000 0.00039 + 220 8PZ 0.00016 -0.00008 0.00000 -0.00014 0.00026 + 221 9PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 222 9PY -0.00011 0.00013 0.00000 0.00036 -0.00007 + 223 9PZ 0.00013 -0.00005 0.00000 -0.00024 0.00028 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 -0.00002 0.00001 0.00000 0.00001 -0.00001 + 227 10D+2 -0.00001 0.00001 0.00000 0.00001 -0.00001 + 228 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 230 11D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 231 11D-1 -0.00003 0.00002 0.00000 0.00003 -0.00003 + 232 11D+2 -0.00003 0.00002 0.00000 0.00001 -0.00003 + 233 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 234 12D 0 0.00003 -0.00003 0.00000 -0.00003 0.00001 + 235 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 236 12D-1 -0.00002 0.00002 0.00000 0.00003 -0.00002 + 237 12D+2 -0.00004 0.00002 0.00000 -0.00002 -0.00003 + 238 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00001 0.00000 0.00000 -0.00001 0.00001 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.00001 0.00000 0.00000 0.00000 -0.00001 + 246 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00002 -0.00001 0.00000 -0.00001 0.00002 + 249 14F+2 0.00002 -0.00001 0.00000 -0.00002 0.00002 + 250 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.00001 0.00001 0.00000 0.00002 -0.00001 + 253 5 H 1S -0.00001 0.00004 0.00000 -0.00069 0.00019 + 254 2S -0.00002 0.00010 0.00000 -0.00180 0.00053 + 255 3S -0.00026 0.00033 0.00000 -0.00070 0.00022 + 256 4S 0.00002 -0.00001 0.00000 0.00091 -0.00027 + 257 5S 0.00002 -0.00002 0.00000 -0.00003 0.00003 + 258 6PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 260 6PZ -0.00001 0.00000 0.00000 -0.00004 0.00000 + 261 7PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 262 7PY 0.00002 -0.00002 0.00000 0.00007 0.00000 + 263 7PZ -0.00002 0.00002 0.00000 -0.00008 0.00001 + 264 8PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 265 8PY 0.00007 -0.00008 0.00000 -0.00038 0.00016 + 266 8PZ 0.00000 0.00001 0.00000 0.00016 0.00001 + 267 9PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 268 9PY 0.00002 -0.00003 0.00000 -0.00032 0.00014 + 269 9PZ -0.00019 0.00013 0.00000 0.00028 -0.00015 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 274 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 276 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00002 -0.00001 + 278 11D+2 0.00001 -0.00001 0.00000 0.00001 0.00000 + 279 11D-2 0.00000 0.00000 -0.00003 0.00000 0.00000 + 280 12D 0 -0.00002 0.00002 0.00000 -0.00002 0.00002 + 281 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 282 12D-1 0.00003 -0.00001 0.00000 0.00003 0.00002 + 283 12D+2 0.00000 -0.00001 0.00000 -0.00003 0.00001 + 284 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 294 14F-1 0.00001 0.00000 0.00000 0.00001 0.00001 + 295 14F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 296 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 299 6 H 1S 0.00000 0.00001 0.00000 0.00080 -0.00063 + 300 2S 0.00000 0.00005 0.00000 0.00209 -0.00160 + 301 3S 0.00026 -0.00016 0.00000 0.00107 -0.00087 + 302 4S 0.00002 0.00001 0.00000 -0.00085 0.00068 + 303 5S -0.00001 0.00001 0.00000 0.00003 0.00000 + 304 6PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00004 -0.00004 + 306 6PZ 0.00000 0.00000 0.00000 0.00003 -0.00003 + 307 7PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 308 7PY 0.00001 -0.00001 0.00000 0.00010 -0.00010 + 309 7PZ 0.00001 -0.00001 0.00000 0.00007 -0.00008 + 310 8PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 311 8PY 0.00010 -0.00007 0.00000 -0.00034 0.00019 + 312 8PZ 0.00010 -0.00008 0.00000 -0.00019 0.00018 + 313 9PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 314 9PY 0.00002 0.00000 0.00000 -0.00026 0.00016 + 315 9PZ 0.00010 -0.00012 0.00000 -0.00035 0.00013 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00001 -0.00001 + 319 10D+2 0.00000 0.00000 0.00000 -0.00001 0.00001 + 320 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 321 11D 0 0.00001 0.00000 0.00000 0.00000 0.00001 + 322 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00003 -0.00002 + 324 11D+2 -0.00001 0.00000 0.00000 -0.00002 0.00002 + 325 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 326 12D 0 0.00002 -0.00002 0.00000 0.00002 -0.00001 + 327 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 328 12D-1 -0.00002 0.00000 0.00000 0.00001 -0.00004 + 329 12D+2 -0.00002 0.00001 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 338 14F 0 0.00001 0.00000 0.00000 -0.00001 0.00001 + 339 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 340 14F-1 -0.00001 0.00000 0.00000 0.00001 -0.00002 + 341 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00002 + 342 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00001 + 221 222 223 224 225 + 221 9PX 0.00001 + 222 9PY 0.00000 0.00042 + 223 9PZ 0.00000 -0.00009 0.00050 + 224 10D 0 0.00000 0.00000 -0.00001 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00002 -0.00001 0.00000 0.00000 + 227 10D+2 0.00000 0.00001 -0.00001 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 230 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00003 -0.00003 0.00000 0.00000 + 232 11D+2 0.00000 0.00002 -0.00002 0.00000 0.00000 + 233 11D-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.00006 -0.00001 0.00000 0.00000 + 235 12D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00004 0.00001 0.00000 0.00000 + 237 12D+2 0.00000 -0.00002 -0.00002 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00001 -0.00001 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00001 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.00001 0.00001 0.00000 0.00000 + 249 14F+2 0.00000 -0.00002 0.00002 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00002 -0.00001 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00035 0.00122 -0.00001 0.00000 + 254 2S 0.00000 -0.00091 0.00314 -0.00001 0.00000 + 255 3S 0.00000 0.00008 0.00212 -0.00002 0.00000 + 256 4S 0.00000 0.00053 -0.00124 0.00000 0.00000 + 257 5S 0.00000 -0.00003 0.00001 0.00000 0.00000 + 258 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00002 -0.00006 0.00000 0.00000 + 260 6PZ 0.00000 -0.00002 0.00004 0.00000 0.00000 + 261 7PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00002 -0.00019 0.00000 0.00000 + 263 7PZ 0.00000 -0.00003 0.00013 0.00000 0.00000 + 264 8PX 0.00005 0.00000 0.00000 0.00000 -0.00001 + 265 8PY 0.00000 -0.00032 0.00028 0.00000 0.00000 + 266 8PZ 0.00000 0.00014 -0.00015 0.00000 0.00000 + 267 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 -0.00021 0.00031 0.00000 0.00000 + 269 9PZ 0.00000 0.00031 -0.00025 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00001 -0.00002 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00001 0.00001 0.00000 0.00000 + 276 11D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00001 -0.00005 0.00000 0.00000 + 278 11D+2 0.00000 -0.00001 -0.00004 0.00000 0.00000 + 279 11D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00002 0.00006 0.00000 0.00000 + 281 12D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 283 12D+2 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 292 14F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 295 14F+2 0.00000 0.00001 -0.00002 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00002 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00032 -0.00081 0.00000 0.00000 + 300 2S 0.00000 0.00087 -0.00208 0.00000 0.00000 + 301 3S 0.00000 0.00018 -0.00124 -0.00001 0.00000 + 302 4S 0.00000 -0.00027 0.00111 0.00000 0.00000 + 303 5S 0.00000 0.00005 -0.00001 0.00000 0.00000 + 304 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00001 -0.00003 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 307 7PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00002 -0.00010 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 + 310 8PX 0.00005 0.00000 0.00000 0.00000 -0.00001 + 311 8PY 0.00000 -0.00026 0.00035 0.00000 0.00000 + 312 8PZ 0.00000 -0.00016 0.00013 0.00000 0.00000 + 313 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00011 0.00038 0.00000 0.00000 + 315 9PZ 0.00000 -0.00038 0.00004 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00001 -0.00003 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 325 11D-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 -0.00002 -0.00005 0.00000 0.00000 + 327 12D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.00001 -0.00006 0.00000 0.00000 + 329 12D+2 0.00000 0.00002 -0.00003 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 338 14F 0 0.00000 -0.00001 0.00001 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 341 14F+2 0.00000 -0.00001 0.00002 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 226 227 228 229 230 + 226 10D-1 0.00000 + 227 10D+2 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 + 254 2S -0.00001 -0.00002 0.00000 0.00002 0.00000 + 255 3S 0.00003 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00001 0.00001 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00001 0.00000 -0.00002 + 265 8PY -0.00001 -0.00001 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 268 9PY -0.00001 0.00000 0.00000 -0.00001 0.00000 + 269 9PZ 0.00002 0.00001 0.00000 -0.00001 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00001 0.00001 0.00000 0.00004 0.00000 + 300 2S 0.00003 0.00001 0.00000 0.00010 0.00000 + 301 3S -0.00001 -0.00001 0.00000 0.00007 0.00000 + 302 4S -0.00001 -0.00001 0.00000 -0.00003 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 308 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00001 0.00000 -0.00002 + 311 8PY -0.00001 -0.00001 0.00000 0.00000 0.00000 + 312 8PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 232 233 234 235 + 231 11D-1 0.00001 + 232 11D+2 0.00001 0.00001 + 233 11D-2 0.00000 0.00000 0.00000 + 234 12D 0 -0.00001 -0.00001 0.00000 0.00002 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00001 0.00001 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00001 0.00002 0.00000 -0.00007 0.00000 + 254 2S -0.00004 0.00006 0.00000 -0.00017 0.00000 + 255 3S 0.00003 0.00009 0.00000 -0.00023 0.00000 + 256 4S 0.00001 -0.00004 0.00000 0.00008 0.00000 + 257 5S -0.00001 -0.00001 0.00000 0.00001 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00001 0.00000 -0.00001 + 262 7PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 263 7PZ 0.00000 0.00001 0.00000 -0.00002 0.00000 + 264 8PX 0.00000 0.00000 0.00003 0.00000 -0.00002 + 265 8PY -0.00002 -0.00001 0.00000 0.00002 0.00000 + 266 8PZ 0.00001 0.00000 0.00000 -0.00002 0.00000 + 267 9PX 0.00000 0.00000 0.00001 0.00000 -0.00001 + 268 9PY -0.00001 0.00001 0.00000 -0.00002 0.00000 + 269 9PZ 0.00005 0.00004 0.00000 -0.00006 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00001 0.00000 -0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00001 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00001 -0.00003 0.00000 0.00009 0.00000 + 300 2S 0.00003 -0.00007 0.00000 0.00022 0.00000 + 301 3S -0.00005 -0.00012 0.00000 0.00027 0.00000 + 302 4S -0.00002 0.00002 0.00000 -0.00010 0.00000 + 303 5S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 -0.00001 + 308 7PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 310 8PX 0.00000 0.00000 0.00003 0.00000 -0.00002 + 311 8PY -0.00003 -0.00002 0.00000 0.00002 0.00000 + 312 8PZ -0.00002 -0.00002 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00001 0.00000 -0.00001 + 314 9PY -0.00001 0.00000 0.00000 -0.00002 0.00000 + 315 9PZ -0.00003 -0.00002 0.00000 0.00005 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 329 12D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 237 238 239 240 + 236 12D-1 0.00001 + 237 12D+2 0.00000 0.00002 + 238 12D-2 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00011 0.00004 0.00000 0.00000 0.00000 + 254 2S 0.00029 0.00010 0.00000 0.00001 0.00000 + 255 3S 0.00029 0.00006 0.00000 0.00000 0.00000 + 256 4S -0.00007 -0.00008 0.00000 0.00000 0.00000 + 257 5S -0.00001 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00001 0.00001 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 265 8PY -0.00003 0.00003 0.00000 0.00000 0.00000 + 266 8PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00001 0.00003 0.00000 0.00000 0.00000 + 269 9PZ 0.00001 0.00003 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00001 0.00001 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 283 12D+2 -0.00001 0.00001 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00009 -0.00012 0.00000 -0.00001 0.00000 + 300 2S 0.00022 -0.00032 0.00000 -0.00002 0.00000 + 301 3S 0.00010 -0.00025 0.00000 0.00000 0.00000 + 302 4S -0.00004 0.00010 0.00000 0.00001 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00001 -0.00001 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00002 -0.00002 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 311 8PY -0.00001 0.00001 0.00000 0.00000 0.00000 + 312 8PZ -0.00004 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00001 0.00002 0.00000 0.00000 0.00000 + 315 9PZ -0.00006 0.00003 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 242 243 244 245 + 241 13F-1 0.00000 + 242 13F+2 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 + 254 2S 0.00002 0.00002 0.00000 0.00000 -0.00001 + 255 3S 0.00001 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 + 301 3S 0.00001 0.00002 0.00000 0.00000 -0.00002 + 302 4S 0.00000 0.00001 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 247 248 249 250 + 246 14F 0 0.00000 + 247 14F+1 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00003 0.00000 -0.00003 0.00001 0.00000 + 254 2S 0.00007 0.00000 -0.00007 0.00002 0.00000 + 255 3S 0.00003 0.00000 -0.00008 -0.00003 0.00000 + 256 4S -0.00004 0.00000 0.00001 -0.00001 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00001 0.00000 0.00000 -0.00001 + 265 8PY 0.00001 0.00000 0.00001 0.00002 0.00000 + 266 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00002 0.00000 0.00001 0.00001 0.00000 + 269 9PZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00004 0.00000 -0.00005 -0.00003 0.00000 + 300 2S -0.00010 0.00000 -0.00013 -0.00007 0.00000 + 301 3S -0.00007 0.00000 -0.00006 -0.00002 0.00000 + 302 4S 0.00003 0.00000 0.00004 0.00003 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.00001 0.00000 -0.00001 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00001 0.00000 0.00000 -0.00001 + 311 8PY 0.00001 0.00000 0.00001 0.00002 0.00000 + 312 8PZ 0.00001 0.00000 0.00002 0.00002 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 315 9PZ 0.00001 0.00000 0.00002 0.00002 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 252 253 254 255 + 251 14F+3 0.00000 + 252 14F-3 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00537 + 254 2S 0.00000 -0.00001 0.01366 0.03475 + 255 3S 0.00000 0.00003 0.00947 0.02408 0.01812 + 256 4S 0.00000 0.00001 -0.00499 -0.01271 -0.00834 + 257 5S 0.00000 0.00000 -0.00009 -0.00022 -0.00022 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 -0.00034 -0.00085 -0.00059 + 260 6PZ 0.00000 0.00000 0.00021 0.00052 0.00034 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 -0.00094 -0.00238 -0.00173 + 263 7PZ 0.00000 0.00000 0.00060 0.00153 0.00107 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 -0.00001 0.00078 0.00201 0.00092 + 266 8PZ 0.00000 0.00000 -0.00092 -0.00235 -0.00153 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 -0.00001 0.00087 0.00223 0.00124 + 269 9PZ 0.00000 0.00002 -0.00086 -0.00222 -0.00109 + 270 10D 0 0.00000 0.00000 -0.00001 -0.00003 -0.00003 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 -0.00009 -0.00023 -0.00016 + 273 10D+2 0.00000 0.00000 -0.00007 -0.00018 -0.00013 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00001 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 -0.00019 -0.00048 -0.00035 + 278 11D+2 0.00000 0.00000 -0.00019 -0.00048 -0.00036 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00020 0.00051 0.00041 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 -0.00014 -0.00036 -0.00025 + 283 12D+2 0.00000 0.00000 -0.00018 -0.00044 -0.00038 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 -0.00002 -0.00005 -0.00004 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 -0.00001 -0.00002 -0.00001 + 288 13F+2 0.00000 0.00000 -0.00004 -0.00010 -0.00007 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00003 0.00009 0.00007 + 292 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00002 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 -0.00009 -0.00022 -0.00016 + 295 14F+2 0.00000 0.00000 -0.00012 -0.00031 -0.00021 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00009 0.00022 0.00015 + 299 6 H 1S 0.00000 0.00002 -0.00077 -0.00215 -0.00116 + 300 2S 0.00000 0.00005 -0.00215 -0.00590 -0.00317 + 301 3S 0.00000 0.00001 -0.00116 -0.00317 -0.00205 + 302 4S 0.00000 -0.00002 0.00210 0.00555 0.00388 + 303 5S 0.00000 0.00000 -0.00011 -0.00028 -0.00013 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00007 0.00016 0.00012 + 306 6PZ 0.00000 0.00000 -0.00009 -0.00023 -0.00019 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00003 0.00004 0.00006 + 309 7PZ 0.00000 0.00000 -0.00020 -0.00054 -0.00042 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 -0.00001 0.00098 0.00254 0.00148 + 312 8PZ 0.00000 -0.00001 -0.00018 -0.00042 -0.00062 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00119 0.00307 0.00215 + 315 9PZ 0.00000 -0.00002 -0.00024 -0.00056 -0.00105 + 316 10D 0 0.00000 0.00000 -0.00002 -0.00005 -0.00004 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 -0.00002 -0.00006 -0.00004 + 319 10D+2 0.00000 0.00000 -0.00001 -0.00001 -0.00002 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 -0.00003 -0.00008 -0.00007 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 -0.00004 -0.00010 -0.00006 + 324 11D+2 0.00000 0.00000 0.00002 0.00004 0.00004 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 -0.00018 -0.00046 -0.00038 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 -0.00011 -0.00027 -0.00021 + 329 12D+2 0.00000 0.00000 -0.00015 -0.00037 -0.00024 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00001 0.00002 0.00001 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00002 0.00005 0.00003 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00001 0.00003 0.00002 + 338 14F 0 0.00000 0.00000 0.00002 0.00006 0.00003 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 -0.00002 -0.00005 -0.00003 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00002 0.00006 0.00004 + 256 257 258 259 260 + 256 4S 0.00528 + 257 5S 0.00006 0.00001 + 258 6PX 0.00000 0.00000 0.00000 + 259 6PY 0.00029 0.00001 0.00000 0.00002 + 260 6PZ -0.00023 0.00000 0.00000 -0.00001 0.00001 + 261 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 262 7PY 0.00081 0.00002 0.00000 0.00006 -0.00003 + 263 7PZ -0.00061 -0.00001 0.00000 -0.00004 0.00003 + 264 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 265 8PY -0.00103 0.00003 0.00000 -0.00003 0.00004 + 266 8PZ 0.00072 0.00001 0.00000 0.00006 -0.00003 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY -0.00121 0.00001 0.00000 -0.00003 0.00005 + 269 9PZ 0.00066 -0.00002 0.00000 0.00006 -0.00002 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00009 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00006 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00017 0.00000 0.00000 0.00001 -0.00001 + 278 11D+2 0.00016 0.00001 0.00000 0.00001 -0.00001 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00023 0.00000 0.00000 -0.00001 0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00017 0.00000 0.00000 0.00001 -0.00001 + 283 12D+2 0.00010 0.00001 0.00000 0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00004 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00008 0.00000 0.00000 0.00001 0.00000 + 295 14F+2 0.00011 0.00000 0.00000 0.00001 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00009 0.00000 0.00000 -0.00001 0.00000 + 299 6 H 1S 0.00210 -0.00011 0.00000 -0.00007 -0.00009 + 300 2S 0.00555 -0.00028 0.00000 -0.00016 -0.00023 + 301 3S 0.00388 -0.00013 0.00000 -0.00012 -0.00019 + 302 4S -0.00291 0.00008 0.00000 -0.00002 0.00011 + 303 5S 0.00008 0.00000 0.00000 0.00001 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00002 -0.00001 0.00000 -0.00001 0.00000 + 306 6PZ 0.00011 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 308 7PY 0.00023 -0.00002 0.00000 -0.00002 -0.00001 + 309 7PZ 0.00031 -0.00001 0.00000 0.00000 -0.00001 + 310 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 311 8PY -0.00102 0.00002 0.00000 -0.00005 0.00003 + 312 8PZ -0.00015 0.00004 0.00000 0.00003 0.00000 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY -0.00117 0.00001 0.00000 -0.00006 0.00004 + 315 9PZ -0.00009 0.00006 0.00000 0.00003 0.00000 + 316 10D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 -0.00007 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00021 0.00000 0.00000 0.00001 -0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00012 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00007 0.00000 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 -0.00003 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00002 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 -0.00003 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 261 262 263 264 265 + 261 7PX 0.00004 + 262 7PY 0.00000 0.00017 + 263 7PZ 0.00000 -0.00010 0.00007 + 264 8PX 0.00008 0.00000 0.00000 0.00018 + 265 8PY 0.00000 -0.00009 0.00010 0.00000 0.00039 + 266 8PZ 0.00000 0.00016 -0.00008 0.00000 -0.00014 + 267 9PX 0.00002 0.00000 0.00000 0.00005 0.00000 + 268 9PY 0.00000 -0.00011 0.00013 0.00000 0.00036 + 269 9PZ 0.00000 0.00013 -0.00005 0.00000 -0.00024 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 272 10D-1 0.00000 0.00002 -0.00001 0.00000 -0.00001 + 273 10D+2 0.00000 0.00001 -0.00001 0.00000 -0.00001 + 274 10D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00001 0.00000 0.00000 0.00002 0.00000 + 277 11D-1 0.00000 0.00003 -0.00002 0.00000 -0.00003 + 278 11D+2 0.00000 0.00003 -0.00002 0.00000 -0.00001 + 279 11D-2 -0.00001 0.00000 0.00000 -0.00003 0.00000 + 280 12D 0 0.00000 -0.00003 0.00003 0.00000 0.00003 + 281 12D+1 0.00001 0.00000 0.00000 0.00002 0.00000 + 282 12D-1 0.00000 0.00002 -0.00002 0.00000 -0.00003 + 283 12D+2 0.00000 0.00004 -0.00002 0.00000 0.00002 + 284 12D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00000 -0.00001 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 293 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 294 14F-1 0.00000 0.00002 -0.00001 0.00000 -0.00001 + 295 14F+2 0.00000 0.00002 -0.00001 0.00000 -0.00002 + 296 14F-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00001 0.00000 0.00002 + 299 6 H 1S 0.00000 -0.00003 -0.00020 0.00000 -0.00098 + 300 2S 0.00000 -0.00004 -0.00054 0.00000 -0.00254 + 301 3S 0.00000 -0.00006 -0.00042 0.00000 -0.00148 + 302 4S 0.00000 -0.00023 0.00031 0.00000 0.00102 + 303 5S 0.00000 0.00002 -0.00001 0.00000 -0.00002 + 304 6PX 0.00001 0.00000 0.00000 0.00003 0.00000 + 305 6PY 0.00000 -0.00002 0.00000 0.00000 -0.00005 + 306 6PZ 0.00000 0.00001 -0.00001 0.00000 -0.00003 + 307 7PX 0.00004 0.00000 0.00000 0.00008 0.00000 + 308 7PY 0.00000 -0.00003 -0.00002 0.00000 -0.00014 + 309 7PZ 0.00000 0.00002 -0.00004 0.00000 -0.00010 + 310 8PX 0.00008 0.00000 0.00000 0.00018 0.00000 + 311 8PY 0.00000 -0.00014 0.00010 0.00000 0.00035 + 312 8PZ 0.00000 0.00008 -0.00001 0.00000 0.00021 + 313 9PX 0.00002 0.00000 0.00000 0.00005 0.00000 + 314 9PY 0.00000 -0.00019 0.00013 0.00000 0.00029 + 315 9PZ 0.00000 0.00010 -0.00003 0.00000 0.00032 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 320 10D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 321 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 322 11D+1 0.00001 0.00000 0.00000 0.00002 0.00000 + 323 11D-1 0.00000 0.00000 -0.00001 0.00000 -0.00004 + 324 11D+2 0.00000 0.00000 0.00001 0.00000 0.00003 + 325 11D-2 0.00001 0.00000 0.00000 0.00003 0.00000 + 326 12D 0 0.00000 0.00003 -0.00003 0.00000 -0.00003 + 327 12D+1 0.00001 0.00000 0.00000 0.00002 0.00000 + 328 12D-1 0.00000 0.00002 -0.00001 0.00000 -0.00002 + 329 12D+2 0.00000 0.00003 -0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00001 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00002 + 342 14F-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00002 + 266 267 268 269 270 + 266 8PZ 0.00026 + 267 9PX 0.00000 0.00001 + 268 9PY -0.00007 0.00000 0.00042 + 269 9PZ 0.00028 0.00000 -0.00009 0.00050 + 270 10D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00001 0.00000 -0.00002 0.00001 0.00000 + 273 10D+2 0.00001 0.00000 -0.00001 0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00001 0.00000 0.00000 0.00001 0.00000 + 276 11D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 277 11D-1 0.00003 0.00000 -0.00003 0.00003 0.00000 + 278 11D+2 0.00003 0.00000 -0.00002 0.00002 0.00000 + 279 11D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 280 12D 0 -0.00001 0.00000 0.00006 0.00001 0.00000 + 281 12D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 282 12D-1 0.00002 0.00000 -0.00004 -0.00001 0.00000 + 283 12D+2 0.00003 0.00000 0.00002 0.00002 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00001 0.00000 -0.00001 0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 -0.00001 0.00000 0.00001 -0.00001 0.00000 + 292 14F 0 0.00000 0.00000 -0.00001 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00002 0.00000 -0.00001 0.00001 0.00000 + 295 14F+2 0.00002 0.00000 -0.00002 0.00002 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00001 0.00000 0.00002 -0.00001 0.00000 + 299 6 H 1S -0.00018 0.00000 -0.00119 -0.00024 -0.00002 + 300 2S -0.00042 0.00000 -0.00307 -0.00056 -0.00005 + 301 3S -0.00062 0.00000 -0.00215 -0.00105 -0.00004 + 302 4S -0.00015 0.00000 0.00117 -0.00009 0.00001 + 303 5S 0.00004 0.00000 -0.00001 0.00006 0.00000 + 304 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 305 6PY -0.00003 0.00000 -0.00006 -0.00003 0.00000 + 306 6PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 307 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 308 7PY -0.00008 0.00000 -0.00019 -0.00010 0.00000 + 309 7PZ -0.00001 0.00000 -0.00013 -0.00003 0.00000 + 310 8PX 0.00000 0.00005 0.00000 0.00000 0.00000 + 311 8PY -0.00021 0.00000 0.00029 -0.00032 0.00000 + 312 8PZ 0.00009 0.00000 0.00021 -0.00002 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 314 9PY -0.00021 0.00000 0.00029 -0.00022 0.00000 + 315 9PZ -0.00002 0.00000 0.00022 -0.00018 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 319 10D+2 0.00001 0.00000 0.00001 0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 323 11D-1 -0.00001 0.00000 -0.00005 -0.00001 0.00000 + 324 11D+2 0.00001 0.00000 0.00004 0.00003 0.00000 + 325 11D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 326 12D 0 0.00001 0.00000 -0.00006 -0.00002 0.00000 + 327 12D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 -0.00004 0.00001 0.00000 + 329 12D+2 0.00005 0.00000 0.00002 0.00007 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 338 14F 0 -0.00001 0.00000 0.00000 -0.00002 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00001 0.00000 -0.00002 0.00000 0.00000 + 341 14F+2 0.00001 0.00000 0.00002 0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 271 272 273 274 275 + 271 10D+1 0.00000 + 272 10D-1 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00002 -0.00001 0.00000 -0.00003 + 300 2S 0.00000 0.00006 -0.00001 0.00000 -0.00008 + 301 3S 0.00000 0.00004 -0.00002 0.00000 -0.00007 + 302 4S 0.00000 -0.00004 -0.00001 0.00000 0.00002 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00001 0.00000 0.00000 -0.00001 0.00000 + 311 8PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00001 0.00000 0.00001 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 277 278 279 280 + 276 11D+1 0.00000 + 277 11D-1 0.00000 0.00001 + 278 11D+2 0.00000 0.00001 0.00001 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 -0.00001 -0.00001 0.00000 0.00002 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 283 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00004 0.00002 0.00000 -0.00018 + 300 2S 0.00000 0.00010 0.00004 0.00000 -0.00046 + 301 3S 0.00000 0.00006 0.00004 0.00000 -0.00038 + 302 4S 0.00000 -0.00009 -0.00007 0.00000 0.00021 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 307 7PX 0.00001 0.00000 0.00000 -0.00001 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 309 7PZ 0.00000 0.00001 0.00001 0.00000 -0.00003 + 310 8PX 0.00002 0.00000 0.00000 -0.00003 0.00000 + 311 8PY 0.00000 -0.00004 -0.00003 0.00000 0.00003 + 312 8PZ 0.00000 0.00001 0.00001 0.00000 0.00001 + 313 9PX 0.00001 0.00000 0.00000 -0.00001 0.00000 + 314 9PY 0.00000 -0.00005 -0.00004 0.00000 0.00006 + 315 9PZ 0.00000 0.00001 0.00003 0.00000 -0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00001 0.00001 0.00000 -0.00002 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 282 283 284 285 + 281 12D+1 0.00000 + 282 12D-1 0.00000 0.00001 + 283 12D+2 0.00000 0.00000 0.00002 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00011 -0.00015 0.00000 0.00001 + 300 2S 0.00000 0.00027 -0.00037 0.00000 0.00002 + 301 3S 0.00000 0.00021 -0.00024 0.00000 0.00001 + 302 4S 0.00000 -0.00012 0.00007 0.00000 -0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00002 -0.00003 0.00000 0.00000 + 309 7PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 + 310 8PX 0.00002 0.00000 0.00000 -0.00001 0.00000 + 311 8PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00005 0.00000 0.00000 + 313 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00004 -0.00002 0.00000 -0.00001 + 315 9PZ 0.00000 -0.00001 0.00007 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 287 288 289 290 + 286 13F+1 0.00000 + 287 13F-1 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00005 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00003 0.00000 0.00000 + 302 4S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 292 293 294 295 + 291 13F-3 0.00000 + 292 14F 0 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00001 0.00002 0.00000 0.00002 0.00000 + 300 2S -0.00003 0.00006 0.00000 0.00005 0.00000 + 301 3S -0.00002 0.00003 0.00000 0.00003 -0.00001 + 302 4S 0.00002 -0.00001 0.00000 -0.00004 -0.00003 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 311 8PY 0.00001 -0.00001 0.00000 -0.00002 -0.00002 + 312 8PZ 0.00000 -0.00001 0.00000 0.00001 0.00001 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00001 0.00000 0.00000 -0.00002 -0.00002 + 315 9PZ 0.00000 -0.00002 0.00000 0.00000 0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 297 298 299 300 + 296 14F-2 0.00000 + 297 14F+3 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 -0.00002 0.00537 + 300 2S 0.00000 0.00000 -0.00006 0.01366 0.03475 + 301 3S 0.00000 0.00000 -0.00004 0.00947 0.02408 + 302 4S 0.00000 0.00000 0.00004 -0.00499 -0.01271 + 303 5S 0.00000 0.00000 0.00000 -0.00009 -0.00022 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00034 0.00085 + 306 6PZ 0.00000 0.00000 0.00000 0.00021 0.00052 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00094 0.00238 + 309 7PZ 0.00000 0.00000 0.00000 0.00060 0.00153 + 310 8PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00002 -0.00078 -0.00201 + 312 8PZ 0.00000 0.00000 0.00000 -0.00092 -0.00235 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00002 -0.00087 -0.00223 + 315 9PZ 0.00000 0.00000 0.00000 -0.00086 -0.00222 + 316 10D 0 0.00000 0.00000 0.00000 -0.00001 -0.00003 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00009 0.00023 + 319 10D+2 0.00000 0.00000 0.00000 -0.00007 -0.00018 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 -0.00001 -0.00002 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00019 0.00048 + 324 11D+2 0.00000 0.00000 0.00000 -0.00019 -0.00048 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00020 0.00051 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00014 0.00036 + 329 12D+2 0.00000 0.00000 0.00000 -0.00018 -0.00044 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 -0.00002 -0.00005 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00001 0.00002 + 334 13F+2 0.00000 0.00000 0.00000 -0.00004 -0.00010 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00003 -0.00009 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00009 0.00022 + 341 14F+2 0.00000 0.00000 0.00000 -0.00012 -0.00031 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00009 -0.00022 + 301 302 303 304 305 + 301 3S 0.01812 + 302 4S -0.00834 0.00528 + 303 5S -0.00022 0.00006 0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00059 -0.00029 -0.00001 0.00000 0.00002 + 306 6PZ 0.00034 -0.00023 0.00000 0.00000 0.00001 + 307 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 308 7PY 0.00173 -0.00081 -0.00002 0.00000 0.00006 + 309 7PZ 0.00107 -0.00061 -0.00001 0.00000 0.00004 + 310 8PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 311 8PY -0.00092 0.00103 -0.00003 0.00000 -0.00003 + 312 8PZ -0.00153 0.00072 0.00001 0.00000 -0.00006 + 313 9PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 314 9PY -0.00124 0.00121 -0.00001 0.00000 -0.00003 + 315 9PZ -0.00109 0.00066 -0.00002 0.00000 -0.00006 + 316 10D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00016 -0.00009 0.00000 0.00000 0.00001 + 319 10D+2 -0.00013 0.00006 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00035 -0.00017 0.00000 0.00000 0.00001 + 324 11D+2 -0.00036 0.00016 0.00001 0.00000 -0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00041 -0.00023 0.00000 0.00000 0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00025 -0.00017 0.00000 0.00000 0.00001 + 329 12D+2 -0.00038 0.00010 0.00001 0.00000 -0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00004 0.00002 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 -0.00007 0.00004 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00007 0.00003 0.00000 0.00000 0.00000 + 338 14F 0 0.00002 0.00002 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00016 -0.00008 0.00000 0.00000 0.00001 + 341 14F+2 -0.00021 0.00011 0.00000 0.00000 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.00015 0.00009 0.00000 0.00000 -0.00001 + 306 307 308 309 310 + 306 6PZ 0.00001 + 307 7PX 0.00000 0.00004 + 308 7PY 0.00003 0.00000 0.00017 + 309 7PZ 0.00003 0.00000 0.00010 0.00007 + 310 8PX 0.00000 0.00008 0.00000 0.00000 0.00018 + 311 8PY -0.00004 0.00000 -0.00009 -0.00010 0.00000 + 312 8PZ -0.00003 0.00000 -0.00016 -0.00008 0.00000 + 313 9PX 0.00000 0.00002 0.00000 0.00000 0.00005 + 314 9PY -0.00005 0.00000 -0.00011 -0.00013 0.00000 + 315 9PZ -0.00002 0.00000 -0.00013 -0.00005 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 318 10D-1 0.00000 0.00000 0.00002 0.00001 0.00000 + 319 10D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 323 11D-1 0.00001 0.00000 0.00003 0.00002 0.00000 + 324 11D+2 -0.00001 0.00000 -0.00003 -0.00002 0.00000 + 325 11D-2 0.00000 0.00001 0.00000 0.00000 0.00003 + 326 12D 0 0.00001 0.00000 0.00003 0.00003 0.00000 + 327 12D+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 328 12D-1 0.00001 0.00000 0.00002 0.00002 0.00000 + 329 12D+2 0.00000 0.00000 -0.00004 -0.00002 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 340 14F-1 0.00000 0.00000 0.00002 0.00001 0.00000 + 341 14F+2 0.00000 0.00000 -0.00002 -0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 311 312 313 314 315 + 311 8PY 0.00039 + 312 8PZ 0.00014 0.00026 + 313 9PX 0.00000 0.00000 0.00001 + 314 9PY 0.00036 0.00007 0.00000 0.00042 + 315 9PZ 0.00024 0.00028 0.00000 0.00009 0.00050 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 + 319 10D+2 0.00001 0.00001 0.00000 0.00001 0.00001 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 323 11D-1 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 + 324 11D+2 0.00001 0.00003 0.00000 0.00002 0.00002 + 325 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 326 12D 0 -0.00003 -0.00001 0.00000 -0.00006 0.00001 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 -0.00003 -0.00002 0.00000 -0.00004 0.00001 + 329 12D+2 -0.00002 0.00003 0.00000 -0.00002 0.00002 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00001 0.00001 0.00000 0.00001 0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00001 0.00000 0.00001 0.00001 + 338 14F 0 0.00001 0.00000 0.00000 0.00001 0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 + 341 14F+2 0.00002 0.00002 0.00000 0.00002 0.00002 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00002 0.00001 0.00000 0.00002 0.00001 + 316 317 318 319 320 + 316 10D 0 0.00000 + 317 10D+1 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 322 323 324 325 + 321 11D 0 0.00000 + 322 11D+1 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00001 + 324 11D+2 0.00000 0.00000 -0.00001 0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 -0.00001 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 327 328 329 330 + 326 12D 0 0.00002 + 327 12D+1 0.00000 0.00000 + 328 12D-1 0.00001 0.00000 0.00001 + 329 12D+2 0.00000 0.00000 0.00000 0.00002 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 332 333 334 335 + 331 13F 0 0.00000 + 332 13F+1 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 337 338 339 340 + 336 13F+3 0.00000 + 337 13F-3 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 342 343 344 + 341 14F+2 0.00000 + 342 14F-2 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 0.40572 + 2 2S -0.27641 0.20018 + 3 3S -0.01041 0.02922 0.04151 + 4 4S -0.04600 0.07051 0.07405 0.13664 + 5 5S -0.03112 0.04252 0.04005 0.08051 0.06200 + 6 6S -0.00428 0.00532 0.00460 0.00877 0.00544 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00091 -0.00112 -0.00122 0.00376 0.01520 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00012 -0.00067 -0.00159 0.00848 0.02950 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ -0.00718 0.00945 0.00814 0.02864 0.04550 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ -0.00216 0.00319 0.00294 0.01210 0.02179 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00034 -0.00037 -0.00030 -0.00010 0.00099 + 22 12D 0 -0.00034 0.00058 0.00068 0.00091 -0.00015 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00032 -0.00055 -0.00061 -0.00128 -0.00111 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00060 0.00145 0.00198 0.00272 -0.00028 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00135 -0.00221 -0.00242 -0.00490 -0.00387 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00036 0.00029 0.00013 -0.00157 -0.00444 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00573 -0.00744 -0.00671 -0.01384 -0.01087 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00010 -0.00011 0.00001 -0.00166 -0.00461 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00169 -0.00233 -0.00222 -0.00484 -0.00430 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00017 -0.00039 -0.00053 -0.00087 -0.00033 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00019 -0.00035 -0.00041 -0.00081 -0.00059 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00072 -0.00131 -0.00156 -0.00249 -0.00068 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00044 -0.00086 -0.00104 -0.00211 -0.00169 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00077 -0.00096 -0.00080 -0.00150 -0.00110 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 -0.00002 0.00012 0.00024 0.00010 -0.00097 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00001 0.00003 0.00007 0.00001 -0.00027 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00003 -0.00006 -0.00007 -0.00018 -0.00021 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 -0.00004 0.00007 0.00009 0.00016 0.00009 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00001 0.00008 0.00014 0.00014 -0.00017 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00018 -0.00014 -0.00003 -0.00013 -0.00022 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 -0.00002 0.00005 0.00006 0.00011 0.00004 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00341 -0.00547 -0.00537 -0.01045 -0.00625 + 82 2S -0.00547 0.00871 0.00887 0.01535 0.00824 + 83 3S -0.00537 0.00887 0.00955 0.01486 0.00675 + 84 4S -0.01045 0.01535 0.01486 0.02531 0.01757 + 85 5S -0.00625 0.00824 0.00675 0.01757 0.02636 + 86 6S 0.00131 -0.00133 -0.00091 -0.00173 -0.00052 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00642 0.01046 0.01188 0.01622 -0.00392 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ -0.01200 0.01947 0.02207 0.03001 -0.00774 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ -0.01545 0.02515 0.02858 0.04045 -0.00643 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ -0.00453 0.00783 0.00940 0.01106 -0.00870 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00017 0.00041 0.00057 0.00058 -0.00072 + 102 12D 0 -0.00049 0.00082 0.00094 0.00141 0.00013 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 -0.00013 0.00020 0.00023 0.00029 -0.00022 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00175 0.00259 0.00269 0.00410 0.00051 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 -0.00010 0.00028 0.00045 0.00047 -0.00083 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00525 0.00756 0.00768 0.01263 0.00359 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 -0.00186 0.00298 0.00339 0.00524 -0.00006 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00145 0.00238 0.00274 0.00348 -0.00171 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 -0.00118 0.00188 0.00210 0.00330 0.00031 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00015 0.00026 0.00030 0.00046 0.00010 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00001 -0.00001 -0.00002 0.00000 0.00013 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00109 0.00136 0.00118 0.00182 0.00031 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 -0.00028 0.00018 -0.00004 0.00012 0.00057 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00161 0.00213 0.00195 0.00368 0.00233 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 -0.00161 0.00212 0.00193 0.00400 0.00329 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 -0.00004 0.00013 0.00019 0.00023 -0.00014 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00004 0.00008 0.00011 -0.00005 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 -0.00002 0.00002 0.00002 0.00003 0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00039 0.00044 0.00034 0.00053 0.00005 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 -0.00012 0.00011 0.00006 0.00005 -0.00011 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00384 0.00625 0.00680 0.01398 0.01137 + 162 2S -0.00948 0.01539 0.01670 0.03450 0.02834 + 163 3S -0.00107 0.00583 0.00939 0.02038 0.01909 + 164 4S 0.00585 -0.00741 -0.00650 -0.01245 -0.00813 + 165 5S 0.00024 -0.00036 -0.00038 -0.00074 -0.00050 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00037 -0.00060 -0.00065 -0.00131 -0.00101 + 168 6PZ 0.00022 -0.00036 -0.00040 -0.00071 -0.00037 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00062 -0.00114 -0.00134 -0.00278 -0.00233 + 171 7PZ 0.00046 -0.00075 -0.00082 -0.00157 -0.00104 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY -0.00117 0.00090 0.00024 0.00029 -0.00030 + 174 8PZ -0.00143 0.00162 0.00124 0.00270 0.00229 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00043 0.00057 0.00053 0.00064 -0.00034 + 177 9PZ -0.00084 0.00109 0.00096 0.00237 0.00270 + 178 10D 0 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 -0.00003 0.00009 0.00013 0.00025 0.00017 + 181 10D+2 0.00003 -0.00008 -0.00011 -0.00022 -0.00019 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00005 -0.00006 -0.00006 -0.00012 -0.00007 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.00007 0.00015 0.00018 0.00040 0.00036 + 186 11D+2 0.00007 -0.00015 -0.00020 -0.00043 -0.00040 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00002 0.00003 0.00003 0.00007 0.00006 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00016 0.00023 0.00023 0.00036 0.00003 + 191 12D+2 0.00025 -0.00034 -0.00031 -0.00073 -0.00078 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00002 -0.00001 0.00001 0.00002 0.00002 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.00002 0.00002 0.00001 0.00001 -0.00002 + 196 13F+2 0.00005 -0.00003 0.00001 0.00002 0.00004 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00002 -0.00001 0.00001 0.00003 0.00005 + 200 14F 0 -0.00008 0.00008 0.00005 0.00007 -0.00001 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00008 -0.00012 -0.00012 -0.00023 -0.00012 + 203 14F+2 -0.00020 0.00025 0.00021 0.00042 0.00031 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.00014 0.00017 0.00014 0.00027 0.00017 + 207 4 H 1S -0.00384 0.00625 0.00680 0.01398 0.01137 + 208 2S -0.00948 0.01539 0.01670 0.03450 0.02834 + 209 3S -0.00107 0.00583 0.00939 0.02038 0.01909 + 210 4S 0.00585 -0.00741 -0.00650 -0.01245 -0.00813 + 211 5S 0.00024 -0.00036 -0.00038 -0.00074 -0.00050 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00037 0.00060 0.00065 0.00131 0.00101 + 214 6PZ 0.00022 -0.00036 -0.00040 -0.00071 -0.00037 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.00062 0.00114 0.00134 0.00278 0.00233 + 217 7PZ 0.00046 -0.00075 -0.00082 -0.00157 -0.00104 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00117 -0.00090 -0.00024 -0.00029 0.00030 + 220 8PZ -0.00143 0.00162 0.00124 0.00270 0.00229 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00043 -0.00057 -0.00053 -0.00064 0.00034 + 223 9PZ -0.00084 0.00109 0.00096 0.00237 0.00270 + 224 10D 0 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00003 -0.00009 -0.00013 -0.00025 -0.00017 + 227 10D+2 0.00003 -0.00008 -0.00011 -0.00022 -0.00019 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00005 -0.00006 -0.00006 -0.00012 -0.00007 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00007 -0.00015 -0.00018 -0.00040 -0.00036 + 232 11D+2 0.00007 -0.00015 -0.00020 -0.00043 -0.00040 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00002 0.00003 0.00003 0.00007 0.00006 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00016 -0.00023 -0.00023 -0.00036 -0.00003 + 237 12D+2 0.00025 -0.00034 -0.00031 -0.00073 -0.00078 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00002 -0.00001 0.00001 0.00002 0.00002 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00002 -0.00002 -0.00001 -0.00001 0.00002 + 242 13F+2 0.00005 -0.00003 0.00001 0.00002 0.00004 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 + 246 14F 0 -0.00008 0.00008 0.00005 0.00007 -0.00001 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.00008 0.00012 0.00012 0.00023 0.00012 + 249 14F+2 -0.00020 0.00025 0.00021 0.00042 0.00031 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00014 -0.00017 -0.00014 -0.00027 -0.00017 + 253 5 H 1S 0.00076 -0.00129 -0.00162 -0.00181 0.00244 + 254 2S 0.00225 -0.00361 -0.00433 -0.00500 0.00602 + 255 3S 0.00447 -0.00608 -0.00608 -0.00846 0.00283 + 256 4S 0.00140 -0.00159 -0.00113 -0.00228 -0.00236 + 257 5S 0.00001 0.00004 0.00009 0.00015 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY -0.00005 0.00008 0.00010 0.00010 -0.00022 + 260 6PZ -0.00006 0.00010 0.00011 0.00016 0.00005 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.00035 0.00048 0.00049 0.00066 -0.00038 + 263 7PZ 0.00008 -0.00006 -0.00003 -0.00003 0.00014 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00055 0.00060 0.00044 0.00062 -0.00012 + 266 8PZ -0.00088 0.00144 0.00162 0.00271 0.00078 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00077 0.00115 0.00119 0.00187 0.00036 + 269 9PZ 0.00005 0.00012 0.00033 0.00007 -0.00132 + 270 10D 0 -0.00003 0.00004 0.00004 0.00005 -0.00002 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 -0.00001 0.00001 0.00001 0.00001 -0.00003 + 273 10D+2 -0.00003 0.00004 0.00004 0.00005 -0.00004 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 -0.00009 0.00011 0.00010 0.00018 0.00010 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.00005 0.00008 0.00009 0.00012 -0.00007 + 278 11D+2 -0.00008 0.00011 0.00012 0.00016 -0.00007 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00001 0.00002 0.00003 0.00007 0.00006 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00022 0.00026 0.00021 0.00047 0.00044 + 283 12D+2 -0.00005 0.00010 0.00014 0.00011 -0.00030 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.00003 0.00003 0.00003 0.00005 0.00001 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00002 -0.00001 0.00000 0.00000 -0.00002 + 288 13F+2 -0.00001 0.00002 0.00003 0.00004 -0.00001 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00001 -0.00002 -0.00003 -0.00004 0.00001 + 292 14F 0 0.00005 -0.00007 -0.00006 -0.00009 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.00013 0.00017 0.00016 0.00030 0.00018 + 295 14F+2 -0.00001 0.00004 0.00006 0.00010 -0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 -0.00001 -0.00002 0.00001 + 299 6 H 1S 0.00076 -0.00129 -0.00162 -0.00181 0.00244 + 300 2S 0.00225 -0.00361 -0.00433 -0.00500 0.00602 + 301 3S 0.00447 -0.00608 -0.00608 -0.00846 0.00283 + 302 4S 0.00140 -0.00159 -0.00113 -0.00228 -0.00236 + 303 5S 0.00001 0.00004 0.00009 0.00015 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00005 -0.00008 -0.00010 -0.00010 0.00022 + 306 6PZ -0.00006 0.00010 0.00011 0.00016 0.00005 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00035 -0.00048 -0.00049 -0.00066 0.00038 + 309 7PZ 0.00008 -0.00006 -0.00003 -0.00003 0.00014 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00055 -0.00060 -0.00044 -0.00062 0.00012 + 312 8PZ -0.00088 0.00144 0.00162 0.00271 0.00078 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00077 -0.00115 -0.00119 -0.00187 -0.00036 + 315 9PZ 0.00005 0.00012 0.00033 0.00007 -0.00132 + 316 10D 0 -0.00003 0.00004 0.00004 0.00005 -0.00002 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00001 -0.00001 -0.00001 -0.00001 0.00003 + 319 10D+2 -0.00003 0.00004 0.00004 0.00005 -0.00004 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 -0.00009 0.00011 0.00010 0.00018 0.00010 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00005 -0.00008 -0.00009 -0.00012 0.00007 + 324 11D+2 -0.00008 0.00011 0.00012 0.00016 -0.00007 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00001 0.00002 0.00003 0.00007 0.00006 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00022 -0.00026 -0.00021 -0.00047 -0.00044 + 329 12D+2 -0.00005 0.00010 0.00014 0.00011 -0.00030 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00003 0.00003 0.00003 0.00005 0.00001 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 -0.00002 0.00001 0.00000 0.00000 0.00002 + 334 13F+2 -0.00001 0.00002 0.00003 0.00004 -0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00001 0.00002 0.00003 0.00004 -0.00001 + 338 14F 0 0.00005 -0.00007 -0.00006 -0.00009 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00013 -0.00017 -0.00016 -0.00030 -0.00018 + 341 14F+2 -0.00001 0.00004 0.00006 0.00010 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00001 0.00002 -0.00001 + 6 7 8 9 10 + 6 6S 0.00066 + 7 7PX 0.00000 0.00957 + 8 7PY 0.00000 0.00000 0.01314 + 9 7PZ 0.00097 0.00000 0.00000 0.01458 + 10 8PX 0.00000 0.01857 0.00000 0.00000 0.03603 + 11 8PY 0.00000 0.00000 0.02484 0.00000 0.00000 + 12 8PZ 0.00191 0.00000 0.00000 0.02748 0.00000 + 13 9PX 0.00000 0.02489 0.00000 0.00000 0.04830 + 14 9PY 0.00000 0.00000 0.03804 0.00000 0.00000 + 15 9PZ 0.00367 0.00000 0.00000 0.03391 0.00000 + 16 10PX 0.00000 0.01458 0.00000 0.00000 0.02829 + 17 10PY 0.00000 0.00000 0.02694 0.00000 0.00000 + 18 10PZ 0.00145 0.00000 0.00000 0.01583 0.00000 + 19 11PX 0.00000 0.00100 0.00000 0.00000 0.00194 + 20 11PY 0.00000 0.00000 0.00022 0.00000 0.00000 + 21 11PZ 0.00003 0.00000 0.00000 0.00105 0.00000 + 22 12D 0 0.00001 0.00000 0.00000 -0.00079 0.00000 + 23 12D+1 0.00000 -0.00045 0.00000 0.00000 -0.00088 + 24 12D-1 0.00000 0.00000 0.00083 0.00000 0.00000 + 25 12D+2 -0.00010 0.00000 0.00000 -0.00044 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00004 0.00000 0.00000 -0.00218 0.00000 + 28 13D+1 0.00000 -0.00186 0.00000 0.00000 -0.00361 + 29 13D-1 0.00000 0.00000 0.00231 0.00000 0.00000 + 30 13D+2 -0.00037 0.00000 0.00000 -0.00124 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00052 0.00000 0.00000 -0.00519 0.00000 + 33 14D+1 0.00000 -0.00219 0.00000 0.00000 -0.00426 + 34 14D-1 0.00000 0.00000 0.00876 0.00000 0.00000 + 35 14D+2 -0.00116 0.00000 0.00000 -0.00401 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00029 0.00000 0.00000 -0.00396 0.00000 + 38 15D+1 0.00000 -0.00038 0.00000 0.00000 -0.00073 + 39 15D-1 0.00000 0.00000 0.00292 0.00000 0.00000 + 40 15D+2 -0.00045 0.00000 0.00000 -0.00208 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 -0.00004 0.00000 0.00000 0.00019 0.00000 + 43 16F+1 0.00000 0.00023 0.00000 0.00000 0.00046 + 44 16F-1 0.00000 0.00000 0.00009 0.00000 0.00000 + 45 16F+2 -0.00006 0.00000 0.00000 -0.00015 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 48 16F-3 0.00000 0.00000 -0.00017 0.00000 0.00000 + 49 17F 0 -0.00011 0.00000 0.00000 0.00086 0.00000 + 50 17F+1 0.00000 0.00068 0.00000 0.00000 0.00132 + 51 17F-1 0.00000 0.00000 0.00060 0.00000 0.00000 + 52 17F+2 -0.00015 0.00000 0.00000 -0.00051 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 55 17F-3 0.00000 0.00000 -0.00072 0.00000 0.00000 + 56 18F 0 -0.00001 0.00000 0.00000 0.00026 0.00000 + 57 18F+1 0.00000 0.00025 0.00000 0.00000 0.00049 + 58 18F-1 0.00000 0.00000 -0.00068 0.00000 0.00000 + 59 18F+2 0.00009 0.00000 0.00000 -0.00035 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 -0.00006 0.00000 0.00000 -0.00012 + 62 18F-3 0.00000 0.00000 -0.00116 0.00000 0.00000 + 63 19G 0 -0.00001 0.00000 0.00000 -0.00028 0.00000 + 64 19G+1 0.00000 -0.00013 0.00000 0.00000 -0.00026 + 65 19G-1 0.00000 0.00000 -0.00027 0.00000 0.00000 + 66 19G+2 -0.00002 0.00000 0.00000 -0.00012 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 -0.00011 0.00000 0.00000 + 70 19G+4 0.00001 0.00000 0.00000 -0.00001 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00001 0.00000 0.00000 -0.00030 0.00000 + 73 20G+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 74 20G-1 0.00000 0.00000 -0.00023 0.00000 0.00000 + 75 20G+2 -0.00001 0.00000 0.00000 -0.00014 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 -0.00004 0.00000 0.00000 -0.00008 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00001 0.00000 0.00000 -0.00001 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00131 0.00000 0.00000 0.00642 0.00000 + 82 2S -0.00133 0.00000 0.00000 -0.01046 0.00000 + 83 3S -0.00091 0.00000 0.00000 -0.01188 0.00000 + 84 4S -0.00173 0.00000 0.00000 -0.01622 0.00000 + 85 5S -0.00052 0.00000 0.00000 0.00392 0.00000 + 86 6S -0.00034 0.00000 0.00000 -0.00091 0.00000 + 87 7PX 0.00000 0.00957 0.00000 0.00000 0.01857 + 88 7PY 0.00000 0.00000 0.00078 0.00000 0.00000 + 89 7PZ 0.00091 0.00000 0.00000 -0.01100 0.00000 + 90 8PX 0.00000 0.01857 0.00000 0.00000 0.03603 + 91 8PY 0.00000 0.00000 0.00148 0.00000 0.00000 + 92 8PZ 0.00172 0.00000 0.00000 -0.02058 0.00000 + 93 9PX 0.00000 0.02489 0.00000 0.00000 0.04830 + 94 9PY 0.00000 0.00000 -0.00180 0.00000 0.00000 + 95 9PZ 0.00285 0.00000 0.00000 -0.02152 0.00000 + 96 10PX 0.00000 0.01458 0.00000 0.00000 0.02829 + 97 10PY 0.00000 0.00000 -0.00804 0.00000 0.00000 + 98 10PZ 0.00073 0.00000 0.00000 -0.01167 0.00000 + 99 11PX 0.00000 0.00100 0.00000 0.00000 0.00194 + 100 11PY 0.00000 0.00000 0.00014 0.00000 0.00000 + 101 11PZ 0.00001 0.00000 0.00000 -0.00096 0.00000 + 102 12D 0 0.00006 0.00000 0.00000 -0.00070 0.00000 + 103 12D+1 0.00000 0.00045 0.00000 0.00000 0.00088 + 104 12D-1 0.00000 0.00000 0.00044 0.00000 0.00000 + 105 12D+2 0.00004 0.00000 0.00000 -0.00016 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00017 0.00000 0.00000 -0.00194 0.00000 + 108 13D+1 0.00000 0.00186 0.00000 0.00000 0.00361 + 109 13D-1 0.00000 0.00000 0.00135 0.00000 0.00000 + 110 13D+2 0.00013 0.00000 0.00000 -0.00028 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00083 0.00000 0.00000 -0.00264 0.00000 + 113 14D+1 0.00000 0.00219 0.00000 0.00000 0.00426 + 114 14D-1 0.00000 0.00000 0.00384 0.00000 0.00000 + 115 14D+2 0.00065 0.00000 0.00000 -0.00059 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00020 0.00000 0.00000 -0.00303 0.00000 + 118 15D+1 0.00000 0.00038 0.00000 0.00000 0.00073 + 119 15D-1 0.00000 0.00000 -0.00277 0.00000 0.00000 + 120 15D+2 0.00032 0.00000 0.00000 -0.00062 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00001 0.00000 0.00000 -0.00026 0.00000 + 123 16F+1 0.00000 0.00023 0.00000 0.00000 0.00046 + 124 16F-1 0.00000 0.00000 0.00014 0.00000 0.00000 + 125 16F+2 -0.00002 0.00000 0.00000 0.00001 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 128 16F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 129 17F 0 0.00005 0.00000 0.00000 -0.00098 0.00000 + 130 17F+1 0.00000 0.00068 0.00000 0.00000 0.00132 + 131 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 132 17F+2 -0.00003 0.00000 0.00000 0.00016 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 135 17F-3 0.00000 0.00000 0.00015 0.00000 0.00000 + 136 18F 0 0.00022 0.00000 0.00000 0.00013 0.00000 + 137 18F+1 0.00000 0.00025 0.00000 0.00000 0.00049 + 138 18F-1 0.00000 0.00000 -0.00026 0.00000 0.00000 + 139 18F+2 0.00030 0.00000 0.00000 0.00109 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 -0.00006 0.00000 0.00000 -0.00012 + 142 18F-3 0.00000 0.00000 0.00074 0.00000 0.00000 + 143 19G 0 0.00001 0.00000 0.00000 -0.00024 0.00000 + 144 19G+1 0.00000 0.00013 0.00000 0.00000 0.00026 + 145 19G-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 146 19G+2 0.00001 0.00000 0.00000 -0.00007 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 -0.00003 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 -0.00003 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00003 0.00000 0.00000 -0.00024 0.00000 + 153 20G+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 154 20G-1 0.00000 0.00000 0.00013 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.00011 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00004 0.00000 0.00000 0.00008 + 158 20G-3 0.00000 0.00000 0.00011 0.00000 0.00000 + 159 20G+4 -0.00001 0.00000 0.00000 -0.00004 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00108 0.00000 0.00631 0.00393 0.00000 + 162 2S 0.00269 0.00000 0.01621 0.01004 0.00000 + 163 3S 0.00177 0.00000 0.01132 0.00897 0.00000 + 164 4S -0.00082 0.00000 -0.00727 -0.00105 0.00000 + 165 5S -0.00006 0.00000 -0.00001 -0.00012 0.00000 + 166 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 167 6PY -0.00010 0.00000 -0.00028 -0.00031 0.00000 + 168 6PZ -0.00004 0.00000 -0.00031 0.00003 0.00000 + 169 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 170 7PY -0.00022 0.00000 -0.00096 -0.00089 0.00000 + 171 7PZ -0.00011 0.00000 -0.00085 -0.00020 0.00000 + 172 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 173 8PY 0.00000 0.00000 0.00166 -0.00053 0.00000 + 174 8PZ 0.00027 0.00000 0.00068 0.00118 0.00000 + 175 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 176 9PY -0.00002 0.00000 0.00208 -0.00090 0.00000 + 177 9PZ 0.00019 0.00000 0.00040 0.00134 0.00000 + 178 10D 0 0.00000 0.00000 0.00001 -0.00005 0.00000 + 179 10D+1 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 180 10D-1 0.00002 0.00000 0.00012 0.00004 0.00000 + 181 10D+2 -0.00002 0.00000 -0.00007 -0.00007 0.00000 + 182 10D-2 0.00000 -0.00005 0.00000 0.00000 -0.00010 + 183 11D 0 -0.00001 0.00000 0.00003 -0.00003 0.00000 + 184 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 185 11D-1 0.00003 0.00000 0.00024 0.00015 0.00000 + 186 11D+2 -0.00004 0.00000 -0.00022 -0.00018 0.00000 + 187 11D-2 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 188 12D 0 0.00000 0.00000 0.00042 0.00001 0.00000 + 189 12D+1 0.00000 -0.00017 0.00000 0.00000 -0.00034 + 190 12D-1 0.00003 0.00000 0.00026 -0.00008 0.00000 + 191 12D+2 -0.00006 0.00000 -0.00005 -0.00038 0.00000 + 192 12D-2 0.00000 -0.00007 0.00000 0.00000 -0.00014 + 193 13F 0 0.00000 0.00000 0.00003 0.00002 0.00000 + 194 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 195 13F-1 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 196 13F+2 0.00000 0.00000 0.00006 0.00003 0.00000 + 197 13F-2 0.00000 0.00003 0.00000 0.00000 0.00005 + 198 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 199 13F-3 0.00000 0.00000 0.00005 0.00003 0.00000 + 200 14F 0 0.00000 0.00000 0.00002 -0.00006 0.00000 + 201 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 202 14F-1 -0.00002 0.00000 -0.00011 -0.00005 0.00000 + 203 14F+2 0.00003 0.00000 0.00012 0.00009 0.00000 + 204 14F-2 0.00000 0.00004 0.00000 0.00000 0.00007 + 205 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 206 14F-3 0.00002 0.00000 0.00011 0.00003 0.00000 + 207 4 H 1S 0.00108 0.00000 -0.00631 0.00393 0.00000 + 208 2S 0.00269 0.00000 -0.01621 0.01004 0.00000 + 209 3S 0.00177 0.00000 -0.01132 0.00897 0.00000 + 210 4S -0.00082 0.00000 0.00727 -0.00105 0.00000 + 211 5S -0.00006 0.00000 0.00001 -0.00012 0.00000 + 212 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 213 6PY 0.00010 0.00000 -0.00028 0.00031 0.00000 + 214 6PZ -0.00004 0.00000 0.00031 0.00003 0.00000 + 215 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 216 7PY 0.00022 0.00000 -0.00096 0.00089 0.00000 + 217 7PZ -0.00011 0.00000 0.00085 -0.00020 0.00000 + 218 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 219 8PY 0.00000 0.00000 0.00166 0.00053 0.00000 + 220 8PZ 0.00027 0.00000 -0.00068 0.00118 0.00000 + 221 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 222 9PY 0.00002 0.00000 0.00208 0.00090 0.00000 + 223 9PZ 0.00019 0.00000 -0.00040 0.00134 0.00000 + 224 10D 0 0.00000 0.00000 -0.00001 -0.00005 0.00000 + 225 10D+1 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 226 10D-1 -0.00002 0.00000 0.00012 -0.00004 0.00000 + 227 10D+2 -0.00002 0.00000 0.00007 -0.00007 0.00000 + 228 10D-2 0.00000 0.00005 0.00000 0.00000 0.00010 + 229 11D 0 -0.00001 0.00000 -0.00003 -0.00003 0.00000 + 230 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 231 11D-1 -0.00003 0.00000 0.00024 -0.00015 0.00000 + 232 11D+2 -0.00004 0.00000 0.00022 -0.00018 0.00000 + 233 11D-2 0.00000 0.00019 0.00000 0.00000 0.00037 + 234 12D 0 0.00000 0.00000 -0.00042 0.00001 0.00000 + 235 12D+1 0.00000 -0.00017 0.00000 0.00000 -0.00034 + 236 12D-1 -0.00003 0.00000 0.00026 0.00008 0.00000 + 237 12D+2 -0.00006 0.00000 0.00005 -0.00038 0.00000 + 238 12D-2 0.00000 0.00007 0.00000 0.00000 0.00014 + 239 13F 0 0.00000 0.00000 -0.00003 0.00002 0.00000 + 240 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 241 13F-1 0.00000 0.00000 -0.00001 0.00002 0.00000 + 242 13F+2 0.00000 0.00000 -0.00006 0.00003 0.00000 + 243 13F-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 244 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 245 13F-3 0.00000 0.00000 0.00005 -0.00003 0.00000 + 246 14F 0 0.00000 0.00000 -0.00002 -0.00006 0.00000 + 247 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 248 14F-1 0.00002 0.00000 -0.00011 0.00005 0.00000 + 249 14F+2 0.00003 0.00000 -0.00012 0.00009 0.00000 + 250 14F-2 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 251 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 252 14F-3 -0.00002 0.00000 0.00011 -0.00003 0.00000 + 253 5 H 1S -0.00041 0.00000 -0.00037 0.00109 0.00000 + 254 2S -0.00104 0.00000 -0.00114 0.00295 0.00000 + 255 3S -0.00093 0.00000 0.00276 0.00379 0.00000 + 256 4S 0.00014 0.00000 0.00054 0.00077 0.00000 + 257 5S 0.00003 0.00000 -0.00025 0.00003 0.00000 + 258 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 259 6PY 0.00003 0.00000 0.00002 -0.00006 0.00000 + 260 6PZ -0.00001 0.00000 0.00002 -0.00013 0.00000 + 261 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 262 7PY 0.00010 0.00000 -0.00013 -0.00027 0.00000 + 263 7PZ -0.00004 0.00000 0.00013 -0.00009 0.00000 + 264 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 265 8PY 0.00002 0.00000 -0.00135 -0.00046 0.00000 + 266 8PZ 0.00024 0.00000 0.00077 -0.00021 0.00000 + 267 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 268 9PY 0.00010 0.00000 -0.00045 -0.00068 0.00000 + 269 9PZ 0.00004 0.00000 0.00205 -0.00090 0.00000 + 270 10D 0 0.00000 0.00000 0.00001 -0.00003 0.00000 + 271 10D+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 272 10D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00001 0.00000 0.00000 -0.00002 0.00000 + 274 10D-2 0.00000 -0.00005 0.00000 0.00000 -0.00010 + 275 11D 0 0.00002 0.00000 0.00004 0.00002 0.00000 + 276 11D+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 277 11D-1 0.00002 0.00000 0.00000 -0.00006 0.00000 + 278 11D+2 0.00002 0.00000 -0.00008 -0.00007 0.00000 + 279 11D-2 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 280 12D 0 0.00000 0.00000 0.00021 0.00001 0.00000 + 281 12D+1 0.00000 0.00017 0.00000 0.00000 0.00034 + 282 12D-1 0.00005 0.00000 -0.00006 0.00023 0.00000 + 283 12D+2 0.00002 0.00000 -0.00017 -0.00023 0.00000 + 284 12D-2 0.00000 -0.00007 0.00000 0.00000 -0.00014 + 285 13F 0 0.00000 0.00000 0.00001 -0.00001 0.00000 + 286 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 287 13F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 289 13F-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 290 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 291 13F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 292 14F 0 0.00000 0.00000 0.00006 0.00006 0.00000 + 293 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 294 14F-1 0.00003 0.00000 0.00001 0.00005 0.00000 + 295 14F+2 0.00002 0.00000 0.00002 0.00000 0.00000 + 296 14F-2 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 297 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 298 14F-3 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 299 6 H 1S -0.00041 0.00000 0.00037 0.00109 0.00000 + 300 2S -0.00104 0.00000 0.00114 0.00295 0.00000 + 301 3S -0.00093 0.00000 -0.00276 0.00379 0.00000 + 302 4S 0.00014 0.00000 -0.00054 0.00077 0.00000 + 303 5S 0.00003 0.00000 0.00025 0.00003 0.00000 + 304 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 305 6PY -0.00003 0.00000 0.00002 0.00006 0.00000 + 306 6PZ -0.00001 0.00000 -0.00002 -0.00013 0.00000 + 307 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 308 7PY -0.00010 0.00000 -0.00013 0.00027 0.00000 + 309 7PZ -0.00004 0.00000 -0.00013 -0.00009 0.00000 + 310 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 311 8PY -0.00002 0.00000 -0.00135 0.00046 0.00000 + 312 8PZ 0.00024 0.00000 -0.00077 -0.00021 0.00000 + 313 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 314 9PY -0.00010 0.00000 -0.00045 0.00068 0.00000 + 315 9PZ 0.00004 0.00000 -0.00205 -0.00090 0.00000 + 316 10D 0 0.00000 0.00000 -0.00001 -0.00003 0.00000 + 317 10D+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 318 10D-1 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 319 10D+2 0.00001 0.00000 0.00000 -0.00002 0.00000 + 320 10D-2 0.00000 0.00005 0.00000 0.00000 0.00010 + 321 11D 0 0.00002 0.00000 -0.00004 0.00002 0.00000 + 322 11D+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 323 11D-1 -0.00002 0.00000 0.00000 0.00006 0.00000 + 324 11D+2 0.00002 0.00000 0.00008 -0.00007 0.00000 + 325 11D-2 0.00000 0.00019 0.00000 0.00000 0.00037 + 326 12D 0 0.00000 0.00000 -0.00021 0.00001 0.00000 + 327 12D+1 0.00000 0.00017 0.00000 0.00000 0.00034 + 328 12D-1 -0.00005 0.00000 -0.00006 -0.00023 0.00000 + 329 12D+2 0.00002 0.00000 0.00017 -0.00023 0.00000 + 330 12D-2 0.00000 0.00007 0.00000 0.00000 0.00014 + 331 13F 0 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 332 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 333 13F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 335 13F-2 0.00000 0.00003 0.00000 0.00000 0.00005 + 336 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 337 13F-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 338 14F 0 0.00000 0.00000 -0.00006 0.00006 0.00000 + 339 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 340 14F-1 -0.00003 0.00000 0.00001 -0.00005 0.00000 + 341 14F+2 0.00002 0.00000 -0.00002 0.00000 0.00000 + 342 14F-2 0.00000 0.00004 0.00000 0.00000 0.00007 + 343 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 344 14F-3 0.00001 0.00000 -0.00001 0.00002 0.00000 + 11 12 13 14 15 + 11 8PY 0.04694 + 12 8PZ 0.00000 0.05182 + 13 9PX 0.00000 0.00000 0.06474 + 14 9PY 0.07187 0.00000 0.00000 0.11132 + 15 9PZ 0.00000 0.06412 0.00000 0.00000 0.08225 + 16 10PX 0.00000 0.00000 0.03792 0.00000 0.00000 + 17 10PY 0.05090 0.00000 0.00000 0.08094 0.00000 + 18 10PZ 0.00000 0.02992 0.00000 0.00000 0.03768 + 19 11PX 0.00000 0.00000 0.00259 0.00000 0.00000 + 20 11PY 0.00042 0.00000 0.00000 0.00061 0.00000 + 21 11PZ 0.00000 0.00197 0.00000 0.00000 0.00234 + 22 12D 0 0.00000 -0.00148 0.00000 0.00000 -0.00170 + 23 12D+1 0.00000 0.00000 -0.00118 0.00000 0.00000 + 24 12D-1 0.00156 0.00000 0.00000 0.00254 0.00000 + 25 12D+2 0.00000 -0.00085 0.00000 0.00000 -0.00121 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 -0.00408 0.00000 0.00000 -0.00466 + 28 13D+1 0.00000 0.00000 -0.00484 0.00000 0.00000 + 29 13D-1 0.00436 0.00000 0.00000 0.00713 0.00000 + 30 13D+2 0.00000 -0.00239 0.00000 0.00000 -0.00357 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 -0.00977 0.00000 0.00000 -0.01254 + 33 14D+1 0.00000 0.00000 -0.00570 0.00000 0.00000 + 34 14D-1 0.01655 0.00000 0.00000 0.02670 0.00000 + 35 14D+2 0.00000 -0.00769 0.00000 0.00000 -0.01144 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 -0.00747 0.00000 0.00000 -0.00925 + 38 15D+1 0.00000 0.00000 -0.00098 0.00000 0.00000 + 39 15D-1 0.00553 0.00000 0.00000 0.00766 0.00000 + 40 15D+2 0.00000 -0.00397 0.00000 0.00000 -0.00560 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00034 0.00000 0.00000 0.00030 + 43 16F+1 0.00000 0.00000 0.00061 0.00000 0.00000 + 44 16F-1 0.00018 0.00000 0.00000 0.00023 0.00000 + 45 16F+2 0.00000 -0.00029 0.00000 0.00000 -0.00046 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 -0.00007 0.00000 0.00000 + 48 16F-3 -0.00032 0.00000 0.00000 -0.00050 0.00000 + 49 17F 0 0.00000 0.00159 0.00000 0.00000 0.00161 + 50 17F+1 0.00000 0.00000 0.00177 0.00000 0.00000 + 51 17F-1 0.00114 0.00000 0.00000 0.00176 0.00000 + 52 17F+2 0.00000 -0.00099 0.00000 0.00000 -0.00147 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 -0.00021 0.00000 0.00000 + 55 17F-3 -0.00136 0.00000 0.00000 -0.00215 0.00000 + 56 18F 0 0.00000 0.00047 0.00000 0.00000 0.00056 + 57 18F+1 0.00000 0.00000 0.00065 0.00000 0.00000 + 58 18F-1 -0.00128 0.00000 0.00000 -0.00189 0.00000 + 59 18F+2 0.00000 -0.00067 0.00000 0.00000 -0.00051 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 -0.00016 0.00000 0.00000 + 62 18F-3 -0.00218 0.00000 0.00000 -0.00360 0.00000 + 63 19G 0 0.00000 -0.00053 0.00000 0.00000 -0.00064 + 64 19G+1 0.00000 0.00000 -0.00035 0.00000 0.00000 + 65 19G-1 -0.00051 0.00000 0.00000 -0.00078 0.00000 + 66 19G+2 0.00000 -0.00023 0.00000 0.00000 -0.00030 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 -0.00021 0.00000 0.00000 -0.00034 0.00000 + 70 19G+4 0.00000 -0.00001 0.00000 0.00000 0.00001 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00057 0.00000 0.00000 -0.00069 + 73 20G+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 74 20G-1 -0.00044 0.00000 0.00000 -0.00064 0.00000 + 75 20G+2 0.00000 -0.00027 0.00000 0.00000 -0.00034 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 -0.00010 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 79 20G+4 0.00000 -0.00002 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.01200 0.00000 0.00000 0.01545 + 82 2S 0.00000 -0.01947 0.00000 0.00000 -0.02515 + 83 3S 0.00000 -0.02207 0.00000 0.00000 -0.02858 + 84 4S 0.00000 -0.03001 0.00000 0.00000 -0.04045 + 85 5S 0.00000 0.00774 0.00000 0.00000 0.00643 + 86 6S 0.00000 -0.00172 0.00000 0.00000 -0.00285 + 87 7PX 0.00000 0.00000 0.02489 0.00000 0.00000 + 88 7PY 0.00148 0.00000 0.00000 -0.00180 0.00000 + 89 7PZ 0.00000 -0.02058 0.00000 0.00000 -0.02152 + 90 8PX 0.00000 0.00000 0.04830 0.00000 0.00000 + 91 8PY 0.00283 0.00000 0.00000 -0.00336 0.00000 + 92 8PZ 0.00000 -0.03851 0.00000 0.00000 -0.04023 + 93 9PX 0.00000 0.00000 0.06474 0.00000 0.00000 + 94 9PY -0.00336 0.00000 0.00000 -0.01698 0.00000 + 95 9PZ 0.00000 -0.04023 0.00000 0.00000 -0.03937 + 96 10PX 0.00000 0.00000 0.03792 0.00000 0.00000 + 97 10PY -0.01517 0.00000 0.00000 -0.03174 0.00000 + 98 10PZ 0.00000 -0.02191 0.00000 0.00000 -0.02331 + 99 11PX 0.00000 0.00000 0.00259 0.00000 0.00000 + 100 11PY 0.00026 0.00000 0.00000 0.00034 0.00000 + 101 11PZ 0.00000 -0.00181 0.00000 0.00000 -0.00204 + 102 12D 0 0.00000 -0.00131 0.00000 0.00000 -0.00139 + 103 12D+1 0.00000 0.00000 0.00118 0.00000 0.00000 + 104 12D-1 0.00083 0.00000 0.00000 0.00153 0.00000 + 105 12D+2 0.00000 -0.00030 0.00000 0.00000 -0.00023 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00360 0.00000 0.00000 -0.00380 + 108 13D+1 0.00000 0.00000 0.00484 0.00000 0.00000 + 109 13D-1 0.00255 0.00000 0.00000 0.00464 0.00000 + 110 13D+2 0.00000 -0.00053 0.00000 0.00000 -0.00023 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00486 0.00000 0.00000 -0.00373 + 113 14D+1 0.00000 0.00000 0.00570 0.00000 0.00000 + 114 14D-1 0.00724 0.00000 0.00000 0.01388 0.00000 + 115 14D+2 0.00000 -0.00109 0.00000 0.00000 0.00041 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00569 0.00000 0.00000 -0.00606 + 118 15D+1 0.00000 0.00000 0.00098 0.00000 0.00000 + 119 15D-1 -0.00524 0.00000 0.00000 -0.00717 0.00000 + 120 15D+2 0.00000 -0.00115 0.00000 0.00000 -0.00054 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00048 0.00000 0.00000 -0.00056 + 123 16F+1 0.00000 0.00000 0.00061 0.00000 0.00000 + 124 16F-1 0.00027 0.00000 0.00000 0.00039 0.00000 + 125 16F+2 0.00000 0.00001 0.00000 0.00000 -0.00004 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00007 0.00000 0.00000 + 128 16F-3 0.00002 0.00000 0.00000 0.00008 0.00000 + 129 17F 0 0.00000 -0.00182 0.00000 0.00000 -0.00203 + 130 17F+1 0.00000 0.00000 0.00177 0.00000 0.00000 + 131 17F-1 -0.00001 0.00000 0.00000 -0.00021 0.00000 + 132 17F+2 0.00000 0.00030 0.00000 0.00000 0.00023 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.00021 0.00000 0.00000 + 135 17F-3 0.00028 0.00000 0.00000 0.00065 0.00000 + 136 18F 0 0.00000 0.00029 0.00000 0.00000 0.00079 + 137 18F+1 0.00000 0.00000 0.00065 0.00000 0.00000 + 138 18F-1 -0.00050 0.00000 0.00000 -0.00056 0.00000 + 139 18F+2 0.00000 0.00209 0.00000 0.00000 0.00306 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.00016 0.00000 0.00000 + 142 18F-3 0.00139 0.00000 0.00000 0.00251 0.00000 + 143 19G 0 0.00000 -0.00045 0.00000 0.00000 -0.00050 + 144 19G+1 0.00000 0.00000 0.00035 0.00000 0.00000 + 145 19G-1 0.00003 0.00000 0.00000 -0.00004 0.00000 + 146 19G+2 0.00000 -0.00013 0.00000 0.00000 -0.00013 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 -0.00006 0.00000 0.00000 -0.00013 0.00000 + 150 19G+4 0.00000 -0.00005 0.00000 0.00000 -0.00007 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00044 0.00000 0.00000 -0.00044 + 153 20G+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 154 20G-1 0.00026 0.00000 0.00000 0.00032 0.00000 + 155 20G+2 0.00000 -0.00021 0.00000 0.00000 -0.00022 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00010 0.00000 0.00000 + 158 20G-3 0.00021 0.00000 0.00000 0.00032 0.00000 + 159 20G+4 0.00000 -0.00007 0.00000 0.00000 -0.00010 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.01192 0.00754 0.00000 0.01849 0.01105 + 162 2S 0.03063 0.01925 0.00000 0.04756 0.02807 + 163 3S 0.02139 0.01708 0.00000 0.03211 0.02364 + 164 4S -0.01374 -0.00212 0.00000 -0.02135 -0.00420 + 165 5S -0.00002 -0.00024 0.00000 0.00005 -0.00040 + 166 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 167 6PY -0.00052 -0.00060 0.00000 -0.00081 -0.00091 + 168 6PZ -0.00058 0.00006 0.00000 -0.00088 -0.00003 + 169 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 170 7PY -0.00181 -0.00169 0.00000 -0.00274 -0.00245 + 171 7PZ -0.00160 -0.00038 0.00000 -0.00243 -0.00069 + 172 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 173 8PY 0.00313 -0.00098 0.00000 0.00525 -0.00115 + 174 8PZ 0.00128 0.00224 0.00000 0.00221 0.00321 + 175 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 176 9PY 0.00392 -0.00169 0.00000 0.00619 -0.00201 + 177 9PZ 0.00076 0.00255 0.00000 0.00181 0.00335 + 178 10D 0 0.00001 -0.00009 0.00000 0.00002 -0.00012 + 179 10D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 180 10D-1 0.00022 0.00007 0.00000 0.00034 0.00012 + 181 10D+2 -0.00013 -0.00014 0.00000 -0.00020 -0.00020 + 182 10D-2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 183 11D 0 0.00005 -0.00006 0.00000 0.00006 -0.00010 + 184 11D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 185 11D-1 0.00045 0.00029 0.00000 0.00069 0.00041 + 186 11D+2 -0.00041 -0.00035 0.00000 -0.00061 -0.00048 + 187 11D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 188 12D 0 0.00080 0.00003 0.00000 0.00116 0.00004 + 189 12D+1 0.00000 0.00000 -0.00045 0.00000 0.00000 + 190 12D-1 0.00049 -0.00014 0.00000 0.00074 -0.00008 + 191 12D+2 -0.00009 -0.00072 0.00000 -0.00009 -0.00096 + 192 12D-2 0.00000 0.00000 -0.00019 0.00000 0.00000 + 193 13F 0 0.00005 0.00003 0.00000 0.00008 0.00005 + 194 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 195 13F-1 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 + 196 13F+2 0.00011 0.00006 0.00000 0.00017 0.00008 + 197 13F-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 199 13F-3 0.00009 0.00007 0.00000 0.00014 0.00008 + 200 14F 0 0.00004 -0.00012 0.00000 0.00008 -0.00013 + 201 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 202 14F-1 -0.00021 -0.00009 0.00000 -0.00032 -0.00016 + 203 14F+2 0.00023 0.00017 0.00000 0.00037 0.00027 + 204 14F-2 0.00000 0.00000 0.00010 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 206 14F-3 0.00022 0.00006 0.00000 0.00034 0.00011 + 207 4 H 1S -0.01192 0.00754 0.00000 -0.01849 0.01105 + 208 2S -0.03063 0.01925 0.00000 -0.04756 0.02807 + 209 3S -0.02139 0.01708 0.00000 -0.03211 0.02364 + 210 4S 0.01374 -0.00212 0.00000 0.02135 -0.00420 + 211 5S 0.00002 -0.00024 0.00000 -0.00005 -0.00040 + 212 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 213 6PY -0.00052 0.00060 0.00000 -0.00081 0.00091 + 214 6PZ 0.00058 0.00006 0.00000 0.00088 -0.00003 + 215 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 216 7PY -0.00181 0.00169 0.00000 -0.00274 0.00245 + 217 7PZ 0.00160 -0.00038 0.00000 0.00243 -0.00069 + 218 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 219 8PY 0.00313 0.00098 0.00000 0.00525 0.00115 + 220 8PZ -0.00128 0.00224 0.00000 -0.00221 0.00321 + 221 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 222 9PY 0.00392 0.00169 0.00000 0.00619 0.00201 + 223 9PZ -0.00076 0.00255 0.00000 -0.00181 0.00335 + 224 10D 0 -0.00001 -0.00009 0.00000 -0.00002 -0.00012 + 225 10D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 226 10D-1 0.00022 -0.00007 0.00000 0.00034 -0.00012 + 227 10D+2 0.00013 -0.00014 0.00000 0.00020 -0.00020 + 228 10D-2 0.00000 0.00000 0.00014 0.00000 0.00000 + 229 11D 0 -0.00005 -0.00006 0.00000 -0.00006 -0.00010 + 230 11D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 231 11D-1 0.00045 -0.00029 0.00000 0.00069 -0.00041 + 232 11D+2 0.00041 -0.00035 0.00000 0.00061 -0.00048 + 233 11D-2 0.00000 0.00000 0.00049 0.00000 0.00000 + 234 12D 0 -0.00080 0.00003 0.00000 -0.00116 0.00004 + 235 12D+1 0.00000 0.00000 -0.00045 0.00000 0.00000 + 236 12D-1 0.00049 0.00014 0.00000 0.00074 0.00008 + 237 12D+2 0.00009 -0.00072 0.00000 0.00009 -0.00096 + 238 12D-2 0.00000 0.00000 0.00019 0.00000 0.00000 + 239 13F 0 -0.00005 0.00003 0.00000 -0.00008 0.00005 + 240 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 241 13F-1 -0.00001 0.00004 0.00000 -0.00002 0.00004 + 242 13F+2 -0.00011 0.00006 0.00000 -0.00017 0.00008 + 243 13F-2 0.00000 0.00000 -0.00007 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 245 13F-3 0.00009 -0.00007 0.00000 0.00014 -0.00008 + 246 14F 0 -0.00004 -0.00012 0.00000 -0.00008 -0.00013 + 247 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 248 14F-1 -0.00021 0.00009 0.00000 -0.00032 0.00016 + 249 14F+2 -0.00023 0.00017 0.00000 -0.00037 0.00027 + 250 14F-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 252 14F-3 0.00022 -0.00006 0.00000 0.00034 -0.00011 + 253 5 H 1S -0.00070 0.00207 0.00000 -0.00304 0.00125 + 254 2S -0.00214 0.00559 0.00000 -0.00833 0.00356 + 255 3S 0.00523 0.00710 0.00000 0.00454 0.00574 + 256 4S 0.00101 0.00139 0.00000 0.00382 0.00211 + 257 5S -0.00047 0.00006 0.00000 -0.00072 0.00015 + 258 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 259 6PY 0.00003 -0.00011 0.00000 0.00013 -0.00003 + 260 6PZ 0.00004 -0.00025 0.00000 -0.00003 -0.00032 + 261 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 262 7PY -0.00025 -0.00051 0.00000 -0.00008 -0.00032 + 263 7PZ 0.00025 -0.00017 0.00000 0.00012 -0.00030 + 264 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 265 8PY -0.00256 -0.00087 0.00000 -0.00445 -0.00095 + 266 8PZ 0.00145 -0.00037 0.00000 0.00244 0.00015 + 267 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 268 9PY -0.00084 -0.00126 0.00000 -0.00194 -0.00124 + 269 9PZ 0.00387 -0.00171 0.00000 0.00609 -0.00184 + 270 10D 0 0.00001 -0.00006 0.00000 0.00001 -0.00006 + 271 10D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 272 10D-1 0.00000 0.00002 0.00000 0.00003 0.00004 + 273 10D+2 0.00001 -0.00005 0.00000 0.00003 -0.00003 + 274 10D-2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 275 11D 0 0.00007 0.00004 0.00000 0.00010 0.00008 + 276 11D+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 277 11D-1 -0.00001 -0.00012 0.00000 0.00007 -0.00009 + 278 11D+2 -0.00015 -0.00014 0.00000 -0.00017 -0.00011 + 279 11D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 280 12D 0 0.00041 0.00003 0.00000 0.00050 0.00004 + 281 12D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 282 12D-1 -0.00011 0.00043 0.00000 -0.00009 0.00060 + 283 12D+2 -0.00033 -0.00043 0.00000 -0.00049 -0.00044 + 284 12D-2 0.00000 0.00000 -0.00019 0.00000 0.00000 + 285 13F 0 0.00001 -0.00001 0.00000 0.00003 0.00000 + 286 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 287 13F-1 0.00001 -0.00004 0.00000 0.00001 -0.00005 + 288 13F+2 0.00000 -0.00004 0.00000 0.00002 -0.00004 + 289 13F-2 0.00000 0.00000 -0.00007 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 291 13F-3 0.00000 0.00004 0.00000 -0.00001 0.00005 + 292 14F 0 0.00012 0.00011 0.00000 0.00019 0.00012 + 293 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 294 14F-1 0.00002 0.00009 0.00000 0.00006 0.00017 + 295 14F+2 0.00004 0.00000 0.00000 0.00009 0.00005 + 296 14F-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 298 14F-3 -0.00002 -0.00004 0.00000 -0.00007 -0.00007 + 299 6 H 1S 0.00070 0.00207 0.00000 0.00304 0.00125 + 300 2S 0.00214 0.00559 0.00000 0.00833 0.00356 + 301 3S -0.00523 0.00710 0.00000 -0.00454 0.00574 + 302 4S -0.00101 0.00139 0.00000 -0.00382 0.00211 + 303 5S 0.00047 0.00006 0.00000 0.00072 0.00015 + 304 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 305 6PY 0.00003 0.00011 0.00000 0.00013 0.00003 + 306 6PZ -0.00004 -0.00025 0.00000 0.00003 -0.00032 + 307 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 308 7PY -0.00025 0.00051 0.00000 -0.00008 0.00032 + 309 7PZ -0.00025 -0.00017 0.00000 -0.00012 -0.00030 + 310 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 311 8PY -0.00256 0.00087 0.00000 -0.00445 0.00095 + 312 8PZ -0.00145 -0.00037 0.00000 -0.00244 0.00015 + 313 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 314 9PY -0.00084 0.00126 0.00000 -0.00194 0.00124 + 315 9PZ -0.00387 -0.00171 0.00000 -0.00609 -0.00184 + 316 10D 0 -0.00001 -0.00006 0.00000 -0.00001 -0.00006 + 317 10D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 318 10D-1 0.00000 -0.00002 0.00000 0.00003 -0.00004 + 319 10D+2 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 + 320 10D-2 0.00000 0.00000 0.00014 0.00000 0.00000 + 321 11D 0 -0.00007 0.00004 0.00000 -0.00010 0.00008 + 322 11D+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 323 11D-1 -0.00001 0.00012 0.00000 0.00007 0.00009 + 324 11D+2 0.00015 -0.00014 0.00000 0.00017 -0.00011 + 325 11D-2 0.00000 0.00000 0.00049 0.00000 0.00000 + 326 12D 0 -0.00041 0.00003 0.00000 -0.00050 0.00004 + 327 12D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 328 12D-1 -0.00011 -0.00043 0.00000 -0.00009 -0.00060 + 329 12D+2 0.00033 -0.00043 0.00000 0.00049 -0.00044 + 330 12D-2 0.00000 0.00000 0.00019 0.00000 0.00000 + 331 13F 0 -0.00001 -0.00001 0.00000 -0.00003 0.00000 + 332 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 333 13F-1 0.00001 0.00004 0.00000 0.00001 0.00005 + 334 13F+2 0.00000 -0.00004 0.00000 -0.00002 -0.00004 + 335 13F-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 337 13F-3 0.00000 -0.00004 0.00000 -0.00001 -0.00005 + 338 14F 0 -0.00012 0.00011 0.00000 -0.00019 0.00012 + 339 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 340 14F-1 0.00002 -0.00009 0.00000 0.00006 -0.00017 + 341 14F+2 -0.00004 0.00000 0.00000 -0.00009 0.00005 + 342 14F-2 0.00000 0.00000 0.00010 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 344 14F-3 -0.00002 0.00004 0.00000 -0.00007 0.00007 + 16 17 18 19 20 + 16 10PX 0.02221 + 17 10PY 0.00000 0.06232 + 18 10PZ 0.00000 0.00000 0.01785 + 19 11PX 0.00152 0.00000 0.00000 0.00010 + 20 11PY 0.00000 0.00037 0.00000 0.00000 0.00001 + 21 11PZ 0.00000 0.00000 0.00114 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 -0.00078 0.00000 0.00000 + 23 12D+1 -0.00069 0.00000 0.00000 -0.00005 0.00000 + 24 12D-1 0.00000 0.00205 0.00000 0.00000 0.00001 + 25 12D+2 0.00000 0.00000 -0.00055 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 -0.00213 0.00000 0.00000 + 28 13D+1 -0.00283 0.00000 0.00000 -0.00019 0.00000 + 29 13D-1 0.00000 0.00582 0.00000 0.00000 0.00002 + 30 13D+2 0.00000 0.00000 -0.00162 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 -0.00535 0.00000 0.00000 + 33 14D+1 -0.00334 0.00000 0.00000 -0.00023 0.00000 + 34 14D-1 0.00000 0.02116 0.00000 0.00000 0.00011 + 35 14D+2 0.00000 0.00000 -0.00496 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 -0.00436 0.00000 0.00000 + 38 15D+1 -0.00057 0.00000 0.00000 -0.00004 0.00000 + 39 15D-1 0.00000 0.00408 0.00000 0.00000 0.00007 + 40 15D+2 0.00000 0.00000 -0.00243 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00015 0.00000 0.00000 + 43 16F+1 0.00036 0.00000 0.00000 0.00002 0.00000 + 44 16F-1 0.00000 0.00009 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 -0.00021 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 -0.00036 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00076 0.00000 0.00000 + 50 17F+1 0.00104 0.00000 0.00000 0.00007 0.00000 + 51 17F-1 0.00000 0.00127 0.00000 0.00000 0.00001 + 52 17F+2 0.00000 0.00000 -0.00069 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 -0.00013 0.00000 0.00000 -0.00001 0.00000 + 55 17F-3 0.00000 -0.00162 0.00000 0.00000 -0.00001 + 56 18F 0 0.00000 0.00000 0.00006 0.00000 0.00000 + 57 18F+1 0.00038 0.00000 0.00000 0.00003 0.00000 + 58 18F-1 0.00000 -0.00122 0.00000 0.00000 -0.00001 + 59 18F+2 0.00000 0.00000 -0.00056 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 -0.00009 0.00000 0.00000 -0.00001 0.00000 + 62 18F-3 0.00000 -0.00296 0.00000 0.00000 -0.00001 + 63 19G 0 0.00000 0.00000 -0.00031 0.00000 0.00000 + 64 19G+1 -0.00020 0.00000 0.00000 -0.00001 0.00000 + 65 19G-1 0.00000 -0.00055 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 -0.00026 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 -0.00031 0.00000 0.00000 + 73 20G+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 74 20G-1 0.00000 -0.00039 0.00000 0.00000 -0.00001 + 75 20G+2 0.00000 0.00000 -0.00016 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 -0.00006 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00008 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 -0.00001 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00453 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00783 0.00000 0.00000 + 83 3S 0.00000 0.00000 -0.00940 0.00000 0.00000 + 84 4S 0.00000 0.00000 -0.01106 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00870 0.00000 0.00000 + 86 6S 0.00000 0.00000 -0.00073 0.00000 0.00000 + 87 7PX 0.01458 0.00000 0.00000 0.00100 0.00000 + 88 7PY 0.00000 -0.00804 0.00000 0.00000 0.00014 + 89 7PZ 0.00000 0.00000 -0.01167 0.00000 0.00000 + 90 8PX 0.02829 0.00000 0.00000 0.00194 0.00000 + 91 8PY 0.00000 -0.01517 0.00000 0.00000 0.00026 + 92 8PZ 0.00000 0.00000 -0.02191 0.00000 0.00000 + 93 9PX 0.03792 0.00000 0.00000 0.00259 0.00000 + 94 9PY 0.00000 -0.03174 0.00000 0.00000 0.00034 + 95 9PZ 0.00000 0.00000 -0.02331 0.00000 0.00000 + 96 10PX 0.02221 0.00000 0.00000 0.00152 0.00000 + 97 10PY 0.00000 -0.03666 0.00000 0.00000 0.00013 + 98 10PZ 0.00000 0.00000 -0.01303 0.00000 0.00000 + 99 11PX 0.00152 0.00000 0.00000 0.00010 0.00000 + 100 11PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 -0.00104 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.00068 0.00000 0.00000 + 103 12D+1 0.00069 0.00000 0.00000 0.00005 0.00000 + 104 12D-1 0.00000 0.00152 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 -0.00022 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.00185 0.00000 0.00000 + 108 13D+1 0.00283 0.00000 0.00000 0.00019 0.00000 + 109 13D-1 0.00000 0.00452 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 -0.00050 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.00240 0.00000 0.00000 + 113 14D+1 0.00334 0.00000 0.00000 0.00023 0.00000 + 114 14D-1 0.00000 0.01448 0.00000 0.00000 -0.00002 + 115 14D+2 0.00000 0.00000 -0.00099 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.00330 0.00000 0.00000 + 118 15D+1 0.00057 0.00000 0.00000 0.00004 0.00000 + 119 15D-1 0.00000 -0.00365 0.00000 0.00000 -0.00007 + 120 15D+2 0.00000 0.00000 -0.00074 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 -0.00023 0.00000 0.00000 + 123 16F+1 0.00036 0.00000 0.00000 0.00002 0.00000 + 124 16F-1 0.00000 0.00023 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00015 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.00090 0.00000 0.00000 + 130 17F+1 0.00104 0.00000 0.00000 0.00007 0.00000 + 131 17F-1 0.00000 -0.00046 0.00000 0.00000 0.00001 + 132 17F+2 0.00000 0.00000 0.00027 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 -0.00013 0.00000 0.00000 -0.00001 0.00000 + 135 17F-3 0.00000 0.00084 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00039 0.00000 0.00000 + 137 18F+1 0.00038 0.00000 0.00000 0.00003 0.00000 + 138 18F-1 0.00000 -0.00005 0.00000 0.00000 -0.00001 + 139 18F+2 0.00000 0.00000 0.00141 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 -0.00009 0.00000 0.00000 -0.00001 0.00000 + 142 18F-3 0.00000 0.00240 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 -0.00026 0.00000 0.00000 + 144 19G+1 0.00020 0.00000 0.00000 0.00001 0.00000 + 145 19G-1 0.00000 -0.00017 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 -0.00008 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.00015 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 -0.00002 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.00023 0.00000 0.00000 + 153 20G+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 154 20G-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 -0.00013 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00006 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00023 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 -0.00004 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.01349 0.00502 0.00000 0.00010 + 162 2S 0.00000 0.03477 0.01275 0.00000 0.00026 + 163 3S 0.00000 0.02167 0.01069 0.00000 0.00021 + 164 4S 0.00000 -0.01562 -0.00190 0.00000 -0.00011 + 165 5S 0.00000 0.00016 -0.00017 0.00000 0.00000 + 166 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 167 6PY 0.00000 -0.00059 -0.00041 0.00000 0.00000 + 168 6PZ 0.00000 -0.00062 0.00000 0.00000 -0.00001 + 169 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 170 7PY 0.00000 -0.00191 -0.00110 0.00000 -0.00002 + 171 7PZ 0.00000 -0.00168 -0.00030 0.00000 -0.00002 + 172 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 173 8PY 0.00000 0.00447 -0.00055 0.00000 0.00001 + 174 8PZ 0.00000 0.00198 0.00134 0.00000 0.00000 + 175 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 176 9PY 0.00000 0.00468 -0.00090 0.00000 0.00003 + 177 9PZ 0.00000 0.00235 0.00162 0.00000 -0.00001 + 178 10D 0 0.00000 0.00001 -0.00005 0.00000 0.00000 + 179 10D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00024 0.00005 0.00000 0.00000 + 181 10D+2 0.00000 -0.00014 -0.00009 0.00000 0.00000 + 182 10D-2 -0.00008 0.00000 0.00000 -0.00001 0.00000 + 183 11D 0 0.00000 0.00003 -0.00004 0.00000 0.00000 + 184 11D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 185 11D-1 0.00000 0.00049 0.00019 0.00000 0.00000 + 186 11D+2 0.00000 -0.00040 -0.00022 0.00000 0.00000 + 187 11D-2 -0.00029 0.00000 0.00000 -0.00002 0.00000 + 188 12D 0 0.00000 0.00072 0.00002 0.00000 0.00001 + 189 12D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 190 12D-1 0.00000 0.00050 -0.00009 0.00000 0.00000 + 191 12D+2 0.00000 0.00002 -0.00046 0.00000 0.00000 + 192 12D-2 -0.00011 0.00000 0.00000 -0.00001 0.00000 + 193 13F 0 0.00000 0.00006 0.00002 0.00000 0.00000 + 194 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 -0.00002 -0.00002 0.00000 0.00000 + 196 13F+2 0.00000 0.00012 0.00004 0.00000 0.00000 + 197 13F-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00010 0.00004 0.00000 0.00000 + 200 14F 0 0.00000 0.00009 -0.00006 0.00000 0.00000 + 201 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 202 14F-1 0.00000 -0.00024 -0.00005 0.00000 0.00000 + 203 14F+2 0.00000 0.00027 0.00012 0.00000 0.00000 + 204 14F-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00025 0.00004 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.01349 0.00502 0.00000 -0.00010 + 208 2S 0.00000 -0.03477 0.01275 0.00000 -0.00026 + 209 3S 0.00000 -0.02167 0.01069 0.00000 -0.00021 + 210 4S 0.00000 0.01562 -0.00190 0.00000 0.00011 + 211 5S 0.00000 -0.00016 -0.00017 0.00000 0.00000 + 212 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 213 6PY 0.00000 -0.00059 0.00041 0.00000 0.00000 + 214 6PZ 0.00000 0.00062 0.00000 0.00000 0.00001 + 215 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 -0.00191 0.00110 0.00000 -0.00002 + 217 7PZ 0.00000 0.00168 -0.00030 0.00000 0.00002 + 218 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 219 8PY 0.00000 0.00447 0.00055 0.00000 0.00001 + 220 8PZ 0.00000 -0.00198 0.00134 0.00000 0.00000 + 221 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 222 9PY 0.00000 0.00468 0.00090 0.00000 0.00003 + 223 9PZ 0.00000 -0.00235 0.00162 0.00000 0.00001 + 224 10D 0 0.00000 -0.00001 -0.00005 0.00000 0.00000 + 225 10D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00024 -0.00005 0.00000 0.00000 + 227 10D+2 0.00000 0.00014 -0.00009 0.00000 0.00000 + 228 10D-2 0.00008 0.00000 0.00000 0.00001 0.00000 + 229 11D 0 0.00000 -0.00003 -0.00004 0.00000 0.00000 + 230 11D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 231 11D-1 0.00000 0.00049 -0.00019 0.00000 0.00000 + 232 11D+2 0.00000 0.00040 -0.00022 0.00000 0.00000 + 233 11D-2 0.00029 0.00000 0.00000 0.00002 0.00000 + 234 12D 0 0.00000 -0.00072 0.00002 0.00000 -0.00001 + 235 12D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 236 12D-1 0.00000 0.00050 0.00009 0.00000 0.00000 + 237 12D+2 0.00000 -0.00002 -0.00046 0.00000 0.00000 + 238 12D-2 0.00011 0.00000 0.00000 0.00001 0.00000 + 239 13F 0 0.00000 -0.00006 0.00002 0.00000 0.00000 + 240 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00002 0.00002 0.00000 0.00000 + 242 13F+2 0.00000 -0.00012 0.00004 0.00000 0.00000 + 243 13F-2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00010 -0.00004 0.00000 0.00000 + 246 14F 0 0.00000 -0.00009 -0.00006 0.00000 0.00000 + 247 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 248 14F-1 0.00000 -0.00024 0.00005 0.00000 0.00000 + 249 14F+2 0.00000 -0.00027 0.00012 0.00000 0.00000 + 250 14F-2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00025 -0.00004 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00543 0.00173 0.00000 0.00005 + 254 2S 0.00000 -0.01432 0.00453 0.00000 0.00014 + 255 3S 0.00000 -0.00255 0.00469 0.00000 0.00015 + 256 4S 0.00000 0.00648 0.00021 0.00000 -0.00006 + 257 5S 0.00000 -0.00052 0.00001 0.00000 0.00000 + 258 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 259 6PY 0.00000 0.00024 -0.00012 0.00000 0.00000 + 260 6PZ 0.00000 -0.00018 -0.00011 0.00000 0.00000 + 261 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 262 7PY 0.00000 0.00043 -0.00039 0.00000 -0.00001 + 263 7PZ 0.00000 -0.00035 -0.00004 0.00000 0.00001 + 264 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 265 8PY 0.00000 -0.00405 -0.00048 0.00000 -0.00001 + 266 8PZ 0.00000 0.00210 -0.00021 0.00000 0.00001 + 267 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 268 9PY 0.00000 -0.00246 -0.00064 0.00000 0.00001 + 269 9PZ 0.00000 0.00458 -0.00111 0.00000 0.00003 + 270 10D 0 0.00000 0.00001 -0.00004 0.00000 0.00000 + 271 10D+1 0.00006 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00008 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00006 -0.00003 0.00000 0.00000 + 274 10D-2 -0.00008 0.00000 0.00000 -0.00001 0.00000 + 275 11D 0 0.00000 0.00006 0.00003 0.00000 0.00000 + 276 11D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 277 11D-1 0.00000 0.00017 -0.00008 0.00000 0.00000 + 278 11D+2 0.00000 -0.00001 -0.00009 0.00000 0.00000 + 279 11D-2 -0.00029 0.00000 0.00000 -0.00002 0.00000 + 280 12D 0 0.00000 0.00014 0.00002 0.00000 0.00001 + 281 12D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 282 12D-1 0.00000 0.00007 0.00026 0.00000 0.00000 + 283 12D+2 0.00000 -0.00033 -0.00028 0.00000 0.00000 + 284 12D-2 -0.00011 0.00000 0.00000 -0.00001 0.00000 + 285 13F 0 0.00000 0.00003 -0.00001 0.00000 0.00000 + 286 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 -0.00002 0.00000 0.00000 + 288 13F+2 0.00000 0.00005 -0.00002 0.00000 0.00000 + 289 13F-2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00003 0.00003 0.00000 0.00000 + 292 14F 0 0.00000 0.00015 0.00006 0.00000 0.00000 + 293 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 294 14F-1 0.00000 0.00010 0.00006 0.00000 0.00000 + 295 14F+2 0.00000 0.00013 -0.00001 0.00000 0.00000 + 296 14F-2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00011 -0.00002 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00543 0.00173 0.00000 -0.00005 + 300 2S 0.00000 0.01432 0.00453 0.00000 -0.00014 + 301 3S 0.00000 0.00255 0.00469 0.00000 -0.00015 + 302 4S 0.00000 -0.00648 0.00021 0.00000 0.00006 + 303 5S 0.00000 0.00052 0.00001 0.00000 0.00000 + 304 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 305 6PY 0.00000 0.00024 0.00012 0.00000 0.00000 + 306 6PZ 0.00000 0.00018 -0.00011 0.00000 0.00000 + 307 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 308 7PY 0.00000 0.00043 0.00039 0.00000 -0.00001 + 309 7PZ 0.00000 0.00035 -0.00004 0.00000 -0.00001 + 310 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 311 8PY 0.00000 -0.00405 0.00048 0.00000 -0.00001 + 312 8PZ 0.00000 -0.00210 -0.00021 0.00000 -0.00001 + 313 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 314 9PY 0.00000 -0.00246 0.00064 0.00000 0.00001 + 315 9PZ 0.00000 -0.00458 -0.00111 0.00000 -0.00003 + 316 10D 0 0.00000 -0.00001 -0.00004 0.00000 0.00000 + 317 10D+1 0.00006 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00008 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 -0.00006 -0.00003 0.00000 0.00000 + 320 10D-2 0.00008 0.00000 0.00000 0.00001 0.00000 + 321 11D 0 0.00000 -0.00006 0.00003 0.00000 0.00000 + 322 11D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 323 11D-1 0.00000 0.00017 0.00008 0.00000 0.00000 + 324 11D+2 0.00000 0.00001 -0.00009 0.00000 0.00000 + 325 11D-2 0.00029 0.00000 0.00000 0.00002 0.00000 + 326 12D 0 0.00000 -0.00014 0.00002 0.00000 -0.00001 + 327 12D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 328 12D-1 0.00000 0.00007 -0.00026 0.00000 0.00000 + 329 12D+2 0.00000 0.00033 -0.00028 0.00000 0.00000 + 330 12D-2 0.00011 0.00000 0.00000 0.00001 0.00000 + 331 13F 0 0.00000 -0.00003 -0.00001 0.00000 0.00000 + 332 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00001 0.00002 0.00000 0.00000 + 334 13F+2 0.00000 -0.00005 -0.00002 0.00000 0.00000 + 335 13F-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 338 14F 0 0.00000 -0.00015 0.00006 0.00000 0.00000 + 339 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 340 14F-1 0.00000 0.00010 -0.00006 0.00000 0.00000 + 341 14F+2 0.00000 -0.00013 -0.00001 0.00000 0.00000 + 342 14F-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.00011 0.00002 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00008 + 22 12D 0 -0.00006 0.00005 + 23 12D+1 0.00000 0.00000 0.00002 + 24 12D-1 0.00000 0.00000 0.00000 0.00007 + 25 12D+2 -0.00003 0.00001 0.00000 0.00000 0.00002 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00016 0.00015 0.00000 0.00000 0.00004 + 28 13D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00020 0.00000 + 30 13D+2 -0.00008 0.00003 0.00000 0.00000 0.00008 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 -0.00033 0.00030 0.00000 0.00000 0.00016 + 33 14D+1 0.00000 0.00000 0.00010 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00071 0.00000 + 35 14D+2 -0.00023 0.00012 0.00000 0.00000 0.00023 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00029 0.00021 0.00000 0.00000 0.00013 + 38 15D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 40 15D+2 -0.00013 0.00008 0.00000 0.00000 0.00010 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00002 -0.00002 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 -0.00001 0.00000 0.00000 0.00000 0.00001 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 49 17F 0 0.00007 -0.00007 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 52 17F+2 -0.00003 0.00001 0.00000 0.00000 0.00003 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.00005 0.00000 + 56 18F 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 59 18F+2 -0.00005 0.00001 0.00000 0.00000 0.00001 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.00010 0.00000 + 63 19G 0 -0.00002 0.00002 0.00000 0.00000 0.00001 + 64 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 66 19G+2 -0.00001 0.00001 0.00000 0.00000 0.00001 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00002 0.00002 0.00000 0.00000 0.00001 + 73 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 75 20G+2 -0.00001 0.00001 0.00000 0.00000 0.00001 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00017 -0.00049 0.00000 0.00000 -0.00013 + 82 2S -0.00041 0.00082 0.00000 0.00000 0.00020 + 83 3S -0.00057 0.00094 0.00000 0.00000 0.00023 + 84 4S -0.00058 0.00141 0.00000 0.00000 0.00029 + 85 5S 0.00072 0.00013 0.00000 0.00000 -0.00022 + 86 6S -0.00001 0.00006 0.00000 0.00000 0.00004 + 87 7PX 0.00000 0.00000 -0.00045 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00044 0.00000 + 89 7PZ -0.00096 0.00070 0.00000 0.00000 0.00016 + 90 8PX 0.00000 0.00000 -0.00088 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00083 0.00000 + 92 8PZ -0.00181 0.00131 0.00000 0.00000 0.00030 + 93 9PX 0.00000 0.00000 -0.00118 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00153 0.00000 + 95 9PZ -0.00204 0.00139 0.00000 0.00000 0.00023 + 96 10PX 0.00000 0.00000 -0.00069 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00152 0.00000 + 98 10PZ -0.00104 0.00068 0.00000 0.00000 0.00022 + 99 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00008 0.00006 0.00000 0.00000 0.00002 + 102 12D 0 -0.00006 0.00005 0.00000 0.00000 0.00001 + 103 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 105 12D+2 -0.00002 0.00001 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00015 0.00014 0.00000 0.00000 0.00002 + 108 13D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00017 0.00000 + 110 13D+2 -0.00005 0.00001 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00027 0.00023 0.00000 0.00000 -0.00004 + 113 14D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00058 0.00000 + 115 14D+2 -0.00015 0.00004 0.00000 0.00000 -0.00004 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00026 0.00018 0.00000 0.00000 0.00005 + 118 15D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 120 15D+2 -0.00009 0.00005 0.00000 0.00000 -0.00001 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00002 0.00002 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 125 16F+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 129 17F 0 -0.00007 0.00007 0.00000 0.00000 0.00001 + 130 17F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 132 17F+2 0.00002 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00004 0.00000 + 136 18F 0 0.00000 0.00002 0.00000 0.00000 -0.00003 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 139 18F+2 0.00007 -0.00003 0.00000 0.00000 -0.00007 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00009 0.00000 + 143 19G 0 -0.00002 0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 146 19G+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00002 0.00002 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 -0.00001 0.00001 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00025 -0.00011 0.00000 0.00042 -0.00023 + 162 2S 0.00063 -0.00028 0.00000 0.00110 -0.00058 + 163 3S 0.00058 -0.00034 0.00000 0.00063 -0.00043 + 164 4S -0.00005 -0.00004 0.00000 -0.00049 0.00014 + 165 5S -0.00001 0.00000 0.00000 0.00001 0.00001 + 166 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 167 6PY -0.00002 0.00001 0.00000 -0.00002 0.00002 + 168 6PZ 0.00000 -0.00001 0.00000 -0.00002 0.00001 + 169 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 170 7PY -0.00006 0.00003 0.00000 -0.00006 0.00005 + 171 7PZ -0.00001 0.00000 0.00000 -0.00005 0.00002 + 172 8PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 173 8PY -0.00004 0.00003 0.00000 0.00016 0.00001 + 174 8PZ 0.00007 -0.00005 0.00000 0.00007 -0.00006 + 175 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 176 9PY -0.00006 0.00006 0.00000 0.00015 0.00002 + 177 9PZ 0.00010 -0.00005 0.00000 0.00010 -0.00006 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00001 -0.00001 0.00000 0.00002 -0.00001 + 186 11D+2 -0.00001 0.00001 0.00000 -0.00001 0.00001 + 187 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 -0.00001 0.00001 0.00000 0.00001 0.00000 + 191 12D+2 -0.00003 0.00001 0.00000 0.00000 0.00002 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00001 -0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 207 4 H 1S 0.00025 -0.00011 0.00000 -0.00042 -0.00023 + 208 2S 0.00063 -0.00028 0.00000 -0.00110 -0.00058 + 209 3S 0.00058 -0.00034 0.00000 -0.00063 -0.00043 + 210 4S -0.00005 -0.00004 0.00000 0.00049 0.00014 + 211 5S -0.00001 0.00000 0.00000 -0.00001 0.00001 + 212 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 213 6PY 0.00002 -0.00001 0.00000 -0.00002 -0.00002 + 214 6PZ 0.00000 -0.00001 0.00000 0.00002 0.00001 + 215 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 216 7PY 0.00006 -0.00003 0.00000 -0.00006 -0.00005 + 217 7PZ -0.00001 0.00000 0.00000 0.00005 0.00002 + 218 8PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 219 8PY 0.00004 -0.00003 0.00000 0.00016 -0.00001 + 220 8PZ 0.00007 -0.00005 0.00000 -0.00007 -0.00006 + 221 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 222 9PY 0.00006 -0.00006 0.00000 0.00015 -0.00002 + 223 9PZ 0.00010 -0.00005 0.00000 -0.00010 -0.00006 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 231 11D-1 -0.00001 0.00001 0.00000 0.00002 0.00001 + 232 11D+2 -0.00001 0.00001 0.00000 0.00001 0.00001 + 233 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00001 -0.00001 0.00000 0.00001 0.00000 + 237 12D+2 -0.00003 0.00001 0.00000 0.00000 0.00002 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 253 5 H 1S 0.00018 -0.00004 0.00000 -0.00026 -0.00001 + 254 2S 0.00046 -0.00011 0.00000 -0.00068 -0.00002 + 255 3S 0.00046 -0.00021 0.00000 -0.00024 -0.00002 + 256 4S 0.00000 -0.00009 0.00000 0.00031 -0.00001 + 257 5S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 258 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 259 6PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 260 6PZ -0.00001 0.00001 0.00000 -0.00001 0.00000 + 261 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 262 7PY -0.00004 0.00001 0.00000 0.00003 0.00000 + 263 7PZ 0.00000 0.00001 0.00000 -0.00002 0.00000 + 264 8PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 265 8PY -0.00004 0.00003 0.00000 -0.00015 0.00001 + 266 8PZ -0.00004 0.00003 0.00000 0.00008 -0.00002 + 267 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 268 9PY -0.00006 0.00005 0.00000 -0.00011 0.00000 + 269 9PZ -0.00009 0.00004 0.00000 0.00015 0.00002 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 277 11D-1 -0.00001 0.00000 0.00000 0.00001 0.00000 + 278 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 282 12D-1 0.00001 -0.00001 0.00000 0.00001 -0.00001 + 283 12D+2 -0.00002 0.00001 0.00000 -0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00018 -0.00004 0.00000 0.00026 -0.00001 + 300 2S 0.00046 -0.00011 0.00000 0.00068 -0.00002 + 301 3S 0.00046 -0.00021 0.00000 0.00024 -0.00002 + 302 4S 0.00000 -0.00009 0.00000 -0.00031 -0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00002 0.00000 + 304 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 305 6PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 306 6PZ -0.00001 0.00001 0.00000 0.00001 0.00000 + 307 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 308 7PY 0.00004 -0.00001 0.00000 0.00003 0.00000 + 309 7PZ 0.00000 0.00001 0.00000 0.00002 0.00000 + 310 8PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 311 8PY 0.00004 -0.00003 0.00000 -0.00015 -0.00001 + 312 8PZ -0.00004 0.00003 0.00000 -0.00008 -0.00002 + 313 9PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 314 9PY 0.00006 -0.00005 0.00000 -0.00011 0.00000 + 315 9PZ -0.00009 0.00004 0.00000 -0.00015 0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 323 11D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 324 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 328 12D-1 -0.00001 0.00001 0.00000 0.00001 0.00001 + 329 12D+2 -0.00002 0.00001 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00042 + 28 13D+1 0.00000 0.00000 0.00036 + 29 13D-1 0.00000 0.00000 0.00000 0.00057 + 30 13D+2 0.00000 0.00008 0.00000 0.00000 0.00026 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00083 0.00000 0.00000 0.00046 + 33 14D+1 0.00000 0.00000 0.00043 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00203 0.00000 + 35 14D+2 0.00000 0.00032 0.00000 0.00000 0.00078 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00057 0.00000 0.00000 0.00036 + 38 15D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00022 0.00000 + 40 15D+2 0.00000 0.00022 0.00000 0.00000 0.00032 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00002 + 43 16F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00004 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 -0.00003 0.00000 + 49 17F 0 0.00000 -0.00020 0.00000 0.00000 0.00002 + 50 17F+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00011 0.00000 + 52 17F+2 0.00000 0.00003 0.00000 0.00000 0.00011 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.00015 0.00000 + 56 18F 0 0.00000 -0.00010 0.00000 0.00000 0.00003 + 57 18F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00009 0.00000 + 59 18F+2 0.00000 0.00002 0.00000 0.00000 0.00002 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.00029 0.00000 + 63 19G 0 0.00000 0.00004 0.00000 0.00000 0.00002 + 64 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 66 19G+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00005 0.00000 0.00000 0.00002 + 73 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 75 20G+2 0.00000 0.00002 0.00000 0.00000 0.00002 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00175 0.00000 0.00000 -0.00010 + 82 2S 0.00000 0.00259 0.00000 0.00000 0.00028 + 83 3S 0.00000 0.00269 0.00000 0.00000 0.00045 + 84 4S 0.00000 0.00410 0.00000 0.00000 0.00047 + 85 5S 0.00000 0.00051 0.00000 0.00000 -0.00083 + 86 6S 0.00000 0.00017 0.00000 0.00000 0.00013 + 87 7PX 0.00000 0.00000 -0.00186 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00135 0.00000 + 89 7PZ 0.00000 0.00194 0.00000 0.00000 0.00028 + 90 8PX 0.00000 0.00000 -0.00361 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00255 0.00000 + 92 8PZ 0.00000 0.00360 0.00000 0.00000 0.00053 + 93 9PX 0.00000 0.00000 -0.00484 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00464 0.00000 + 95 9PZ 0.00000 0.00380 0.00000 0.00000 0.00023 + 96 10PX 0.00000 0.00000 -0.00283 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00452 0.00000 + 98 10PZ 0.00000 0.00185 0.00000 0.00000 0.00050 + 99 11PX 0.00000 0.00000 -0.00019 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00015 0.00000 0.00000 0.00005 + 102 12D 0 0.00000 0.00014 0.00000 0.00000 0.00001 + 103 12D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00017 0.00000 + 105 12D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00040 0.00000 0.00000 0.00001 + 108 13D+1 0.00000 0.00000 -0.00036 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00051 0.00000 + 110 13D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00065 0.00000 0.00000 -0.00023 + 113 14D+1 0.00000 0.00000 -0.00043 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00169 0.00000 + 115 14D+2 0.00000 0.00008 0.00000 0.00000 -0.00014 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00051 0.00000 0.00000 0.00011 + 118 15D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00017 0.00000 + 120 15D+2 0.00000 0.00012 0.00000 0.00000 -0.00007 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 125 16F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 129 17F 0 0.00000 0.00020 0.00000 0.00000 0.00001 + 130 17F+1 0.00000 0.00000 -0.00013 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00011 0.00000 + 136 18F 0 0.00000 0.00008 0.00000 0.00000 -0.00013 + 137 18F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 139 18F+2 0.00000 -0.00007 0.00000 0.00000 -0.00022 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00027 0.00000 + 143 19G 0 0.00000 0.00004 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 146 19G+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 150 19G+4 0.00000 0.00001 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00002 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 159 20G+4 0.00000 0.00001 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00028 0.00000 0.00119 -0.00077 + 162 2S 0.00000 -0.00074 0.00000 0.00308 -0.00193 + 163 3S 0.00000 -0.00092 0.00000 0.00175 -0.00138 + 164 4S 0.00000 -0.00014 0.00000 -0.00139 0.00050 + 165 5S 0.00000 0.00000 0.00000 0.00003 0.00003 + 166 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00002 0.00000 -0.00005 0.00007 + 168 6PZ 0.00000 -0.00002 0.00000 -0.00005 0.00002 + 169 7PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 170 7PY 0.00000 0.00007 0.00000 -0.00016 0.00016 + 171 7PZ 0.00000 -0.00001 0.00000 -0.00014 0.00007 + 172 8PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 173 8PY 0.00000 0.00009 0.00000 0.00046 0.00003 + 174 8PZ 0.00000 -0.00014 0.00000 0.00021 -0.00018 + 175 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 176 9PY 0.00000 0.00016 0.00000 0.00043 0.00005 + 177 9PZ 0.00000 -0.00014 0.00000 0.00031 -0.00018 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00002 -0.00001 + 181 10D+2 0.00000 0.00001 0.00000 -0.00001 0.00001 + 182 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 184 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 185 11D-1 0.00000 -0.00001 0.00000 0.00004 -0.00003 + 186 11D+2 0.00000 0.00002 0.00000 -0.00003 0.00003 + 187 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 189 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 190 12D-1 0.00000 0.00002 0.00000 0.00004 -0.00001 + 191 12D+2 0.00000 0.00004 0.00000 0.00001 0.00005 + 192 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 197 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 200 14F 0 0.00000 0.00001 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00002 0.00001 + 203 14F+2 0.00000 0.00000 0.00000 0.00002 -0.00002 + 204 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00002 -0.00001 + 207 4 H 1S 0.00000 -0.00028 0.00000 -0.00119 -0.00077 + 208 2S 0.00000 -0.00074 0.00000 -0.00308 -0.00193 + 209 3S 0.00000 -0.00092 0.00000 -0.00175 -0.00138 + 210 4S 0.00000 -0.00014 0.00000 0.00139 0.00050 + 211 5S 0.00000 0.00000 0.00000 -0.00003 0.00003 + 212 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 213 6PY 0.00000 -0.00002 0.00000 -0.00005 -0.00007 + 214 6PZ 0.00000 -0.00002 0.00000 0.00005 0.00002 + 215 7PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 216 7PY 0.00000 -0.00007 0.00000 -0.00016 -0.00016 + 217 7PZ 0.00000 -0.00001 0.00000 0.00014 0.00007 + 218 8PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 219 8PY 0.00000 -0.00009 0.00000 0.00046 -0.00003 + 220 8PZ 0.00000 -0.00014 0.00000 -0.00021 -0.00018 + 221 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 222 9PY 0.00000 -0.00016 0.00000 0.00043 -0.00005 + 223 9PZ 0.00000 -0.00014 0.00000 -0.00031 -0.00018 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00002 0.00001 + 227 10D+2 0.00000 0.00001 0.00000 0.00001 0.00001 + 228 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 230 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 231 11D-1 0.00000 0.00001 0.00000 0.00004 0.00003 + 232 11D+2 0.00000 0.00002 0.00000 0.00003 0.00003 + 233 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 + 235 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 236 12D-1 0.00000 -0.00002 0.00000 0.00004 0.00001 + 237 12D+2 0.00000 0.00004 0.00000 -0.00001 0.00005 + 238 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 243 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 246 14F 0 0.00000 0.00001 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 249 14F+2 0.00000 0.00000 0.00000 -0.00002 -0.00002 + 250 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00002 0.00001 + 253 5 H 1S 0.00000 -0.00008 0.00000 -0.00078 -0.00001 + 254 2S 0.00000 -0.00025 0.00000 -0.00205 -0.00003 + 255 3S 0.00000 -0.00057 0.00000 -0.00078 0.00002 + 256 4S 0.00000 -0.00027 0.00000 0.00092 0.00001 + 257 5S 0.00000 -0.00001 0.00000 -0.00004 -0.00001 + 258 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 260 6PZ 0.00000 0.00003 0.00000 -0.00003 0.00001 + 261 7PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 262 7PY 0.00000 0.00003 0.00000 0.00008 0.00000 + 263 7PZ 0.00000 0.00003 0.00000 -0.00007 0.00001 + 264 8PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 265 8PY 0.00000 0.00008 0.00000 -0.00043 0.00001 + 266 8PZ 0.00000 0.00007 0.00000 0.00022 -0.00008 + 267 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 268 9PY 0.00000 0.00015 0.00000 -0.00032 -0.00001 + 269 9PZ 0.00000 0.00011 0.00000 0.00042 0.00006 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 276 11D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 277 11D-1 0.00000 0.00001 0.00000 0.00003 0.00000 + 278 11D+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 279 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 281 12D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 282 12D-1 0.00000 -0.00003 0.00000 0.00002 -0.00003 + 283 12D+2 0.00000 0.00003 0.00000 -0.00003 0.00001 + 284 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 292 14F 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00001 -0.00001 + 295 14F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 296 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00001 0.00000 -0.00001 0.00000 + 299 6 H 1S 0.00000 -0.00008 0.00000 0.00078 -0.00001 + 300 2S 0.00000 -0.00025 0.00000 0.00205 -0.00003 + 301 3S 0.00000 -0.00057 0.00000 0.00078 0.00002 + 302 4S 0.00000 -0.00027 0.00000 -0.00092 0.00001 + 303 5S 0.00000 -0.00001 0.00000 0.00004 -0.00001 + 304 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 306 6PZ 0.00000 0.00003 0.00000 0.00003 0.00001 + 307 7PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 308 7PY 0.00000 -0.00003 0.00000 0.00008 0.00000 + 309 7PZ 0.00000 0.00003 0.00000 0.00007 0.00001 + 310 8PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 311 8PY 0.00000 -0.00008 0.00000 -0.00043 -0.00001 + 312 8PZ 0.00000 0.00007 0.00000 -0.00022 -0.00008 + 313 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 314 9PY 0.00000 -0.00015 0.00000 -0.00032 0.00001 + 315 9PZ 0.00000 0.00011 0.00000 -0.00042 0.00006 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 320 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 322 11D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 323 11D-1 0.00000 -0.00001 0.00000 0.00003 0.00000 + 324 11D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 325 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 327 12D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 328 12D-1 0.00000 0.00003 0.00000 0.00002 0.00003 + 329 12D+2 0.00000 0.00003 0.00000 0.00003 0.00001 + 330 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 335 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 338 14F 0 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 339 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00001 0.00001 + 341 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 342 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00228 + 33 14D+1 0.00000 0.00000 0.00050 + 34 14D-1 0.00000 0.00000 0.00000 0.00729 + 35 14D+2 0.00000 0.00167 0.00000 0.00000 0.00243 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00136 0.00000 0.00000 0.00112 + 38 15D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00108 0.00000 + 40 15D+2 0.00000 0.00087 0.00000 0.00000 0.00104 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00007 0.00000 0.00000 0.00003 + 43 16F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 45 16F+2 0.00000 0.00006 0.00000 0.00000 0.00011 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 -0.00012 0.00000 + 49 17F 0 0.00000 -0.00032 0.00000 0.00000 0.00001 + 50 17F+1 0.00000 0.00000 -0.00016 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00042 0.00000 + 52 17F+2 0.00000 0.00017 0.00000 0.00000 0.00032 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.00054 0.00000 + 56 18F 0 0.00000 -0.00028 0.00000 0.00000 -0.00002 + 57 18F+1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00038 0.00000 + 59 18F+2 0.00000 -0.00015 0.00000 0.00000 -0.00006 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.00104 0.00000 + 63 19G 0 0.00000 0.00009 0.00000 0.00000 0.00007 + 64 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00018 0.00000 + 66 19G+2 0.00000 0.00004 0.00000 0.00000 0.00005 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.00009 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00012 0.00000 0.00000 0.00007 + 73 20G+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 75 20G+2 0.00000 0.00005 0.00000 0.00000 0.00005 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00525 0.00000 0.00000 -0.00186 + 82 2S 0.00000 0.00756 0.00000 0.00000 0.00298 + 83 3S 0.00000 0.00768 0.00000 0.00000 0.00339 + 84 4S 0.00000 0.01263 0.00000 0.00000 0.00524 + 85 5S 0.00000 0.00359 0.00000 0.00000 -0.00006 + 86 6S 0.00000 0.00083 0.00000 0.00000 0.00065 + 87 7PX 0.00000 0.00000 -0.00219 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00384 0.00000 + 89 7PZ 0.00000 0.00264 0.00000 0.00000 0.00059 + 90 8PX 0.00000 0.00000 -0.00426 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00724 0.00000 + 92 8PZ 0.00000 0.00486 0.00000 0.00000 0.00109 + 93 9PX 0.00000 0.00000 -0.00570 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.01388 0.00000 + 95 9PZ 0.00000 0.00373 0.00000 0.00000 -0.00041 + 96 10PX 0.00000 0.00000 -0.00334 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.01448 0.00000 + 98 10PZ 0.00000 0.00240 0.00000 0.00000 0.00099 + 99 11PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 101 11PZ 0.00000 0.00027 0.00000 0.00000 0.00015 + 102 12D 0 0.00000 0.00023 0.00000 0.00000 0.00004 + 103 12D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00058 0.00000 + 105 12D+2 0.00000 -0.00004 0.00000 0.00000 -0.00004 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00065 0.00000 0.00000 0.00008 + 108 13D+1 0.00000 0.00000 -0.00043 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00169 0.00000 + 110 13D+2 0.00000 -0.00023 0.00000 0.00000 -0.00014 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00046 0.00000 0.00000 -0.00077 + 113 14D+1 0.00000 0.00000 -0.00050 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00555 0.00000 + 115 14D+2 0.00000 -0.00077 0.00000 0.00000 -0.00085 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00071 0.00000 0.00000 0.00024 + 118 15D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00093 0.00000 + 120 15D+2 0.00000 -0.00017 0.00000 0.00000 -0.00036 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00012 0.00000 0.00000 0.00004 + 123 16F+1 0.00000 0.00000 -0.00005 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 125 16F+2 0.00000 0.00005 0.00000 0.00000 0.00002 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00006 0.00000 + 129 17F 0 0.00000 0.00040 0.00000 0.00000 0.00010 + 130 17F+1 0.00000 0.00000 -0.00016 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00021 0.00000 + 132 17F+2 0.00000 0.00008 0.00000 0.00000 0.00002 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00002 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00034 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00035 + 137 18F+1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 139 18F+2 0.00000 -0.00037 0.00000 0.00000 -0.00064 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00089 0.00000 + 143 19G 0 0.00000 0.00007 0.00000 0.00000 0.00003 + 144 19G+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 146 19G+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00006 0.00000 + 150 19G+4 0.00000 0.00002 0.00000 0.00000 0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 155 20G+2 0.00000 0.00002 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00007 0.00000 + 159 20G+4 0.00000 0.00002 0.00000 0.00000 0.00002 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00144 0.00000 0.00446 -0.00231 + 162 2S 0.00000 -0.00368 0.00000 0.01150 -0.00579 + 163 3S 0.00000 -0.00338 0.00000 0.00685 -0.00423 + 164 4S 0.00000 0.00035 0.00000 -0.00517 0.00142 + 165 5S 0.00000 0.00006 0.00000 0.00008 0.00011 + 166 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00011 0.00000 -0.00020 0.00020 + 168 6PZ 0.00000 -0.00001 0.00000 -0.00020 0.00006 + 169 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 170 7PY 0.00000 0.00033 0.00000 -0.00061 0.00049 + 171 7PZ 0.00000 0.00008 0.00000 -0.00054 0.00020 + 172 8PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 173 8PY 0.00000 0.00018 0.00000 0.00159 0.00010 + 174 8PZ 0.00000 -0.00054 0.00000 0.00072 -0.00061 + 175 9PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 176 9PY 0.00000 0.00036 0.00000 0.00157 0.00019 + 177 9PZ 0.00000 -0.00042 0.00000 0.00096 -0.00053 + 178 10D 0 0.00000 0.00002 0.00000 0.00000 0.00002 + 179 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 180 10D-1 0.00000 -0.00001 0.00000 0.00008 -0.00003 + 181 10D+2 0.00000 0.00003 0.00000 -0.00005 0.00004 + 182 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 183 11D 0 0.00000 0.00002 0.00000 0.00001 0.00002 + 184 11D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 185 11D-1 0.00000 -0.00006 0.00000 0.00016 -0.00008 + 186 11D+2 0.00000 0.00007 0.00000 -0.00012 0.00009 + 187 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00022 -0.00001 + 189 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 190 12D-1 0.00000 -0.00001 0.00000 0.00016 -0.00004 + 191 12D+2 0.00000 0.00013 0.00000 0.00002 0.00016 + 192 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 193 13F 0 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00000 -0.00001 0.00000 + 196 13F+2 0.00000 -0.00001 0.00000 0.00004 -0.00001 + 197 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 199 13F-3 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 200 14F 0 0.00000 0.00002 0.00000 0.00003 0.00001 + 201 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00004 0.00000 -0.00008 0.00004 + 203 14F+2 0.00000 -0.00004 0.00000 0.00009 -0.00007 + 204 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 206 14F-3 0.00000 -0.00001 0.00000 0.00008 -0.00003 + 207 4 H 1S 0.00000 -0.00144 0.00000 -0.00446 -0.00231 + 208 2S 0.00000 -0.00368 0.00000 -0.01150 -0.00579 + 209 3S 0.00000 -0.00338 0.00000 -0.00685 -0.00423 + 210 4S 0.00000 0.00035 0.00000 0.00517 0.00142 + 211 5S 0.00000 0.00006 0.00000 -0.00008 0.00011 + 212 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 213 6PY 0.00000 -0.00011 0.00000 -0.00020 -0.00020 + 214 6PZ 0.00000 -0.00001 0.00000 0.00020 0.00006 + 215 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 216 7PY 0.00000 -0.00033 0.00000 -0.00061 -0.00049 + 217 7PZ 0.00000 0.00008 0.00000 0.00054 0.00020 + 218 8PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 219 8PY 0.00000 -0.00018 0.00000 0.00159 -0.00010 + 220 8PZ 0.00000 -0.00054 0.00000 -0.00072 -0.00061 + 221 9PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 222 9PY 0.00000 -0.00036 0.00000 0.00157 -0.00019 + 223 9PZ 0.00000 -0.00042 0.00000 -0.00096 -0.00053 + 224 10D 0 0.00000 0.00002 0.00000 0.00000 0.00002 + 225 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00001 0.00000 0.00008 0.00003 + 227 10D+2 0.00000 0.00003 0.00000 0.00005 0.00004 + 228 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 229 11D 0 0.00000 0.00002 0.00000 -0.00001 0.00002 + 230 11D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 231 11D-1 0.00000 0.00006 0.00000 0.00016 0.00008 + 232 11D+2 0.00000 0.00007 0.00000 0.00012 0.00009 + 233 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00022 -0.00001 + 235 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 236 12D-1 0.00000 0.00001 0.00000 0.00016 0.00004 + 237 12D+2 0.00000 0.00013 0.00000 -0.00002 0.00016 + 238 12D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 239 13F 0 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 242 13F+2 0.00000 -0.00001 0.00000 -0.00004 -0.00001 + 243 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 245 13F-3 0.00000 0.00001 0.00000 0.00003 0.00001 + 246 14F 0 0.00000 0.00002 0.00000 -0.00003 0.00001 + 247 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 248 14F-1 0.00000 -0.00004 0.00000 -0.00008 -0.00004 + 249 14F+2 0.00000 -0.00004 0.00000 -0.00009 -0.00007 + 250 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 252 14F-3 0.00000 0.00001 0.00000 0.00008 0.00003 + 253 5 H 1S 0.00000 0.00058 0.00000 -0.00236 0.00039 + 254 2S 0.00000 0.00136 0.00000 -0.00618 0.00097 + 255 3S 0.00000 0.00030 0.00000 -0.00187 0.00070 + 256 4S 0.00000 -0.00095 0.00000 0.00279 -0.00033 + 257 5S 0.00000 -0.00006 0.00000 -0.00017 -0.00005 + 258 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 259 6PY 0.00000 -0.00007 0.00000 0.00010 -0.00004 + 260 6PZ 0.00000 0.00008 0.00000 -0.00009 0.00004 + 261 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 262 7PY 0.00000 -0.00010 0.00000 0.00023 -0.00010 + 263 7PZ 0.00000 0.00012 0.00000 -0.00019 0.00007 + 264 8PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 265 8PY 0.00000 0.00014 0.00000 -0.00148 0.00004 + 266 8PZ 0.00000 -0.00015 0.00000 0.00075 -0.00032 + 267 9PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 268 9PY 0.00000 0.00020 0.00000 -0.00100 -0.00002 + 269 9PZ 0.00000 0.00011 0.00000 0.00154 0.00011 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 272 10D-1 0.00000 -0.00002 0.00000 0.00004 -0.00001 + 273 10D+2 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 274 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 275 11D 0 0.00000 -0.00002 0.00000 0.00002 -0.00003 + 276 11D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 277 11D-1 0.00000 -0.00001 0.00000 0.00008 -0.00001 + 278 11D+2 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 279 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00001 -0.00001 + 281 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 282 12D-1 0.00000 -0.00009 0.00000 0.00005 -0.00011 + 283 12D+2 0.00000 0.00002 0.00000 -0.00010 0.00001 + 284 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 0.00000 0.00000 0.00001 + 288 13F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 289 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 292 14F 0 0.00000 -0.00002 0.00000 0.00005 -0.00001 + 293 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 294 14F-1 0.00000 -0.00003 0.00000 0.00004 -0.00005 + 295 14F+2 0.00000 -0.00003 0.00000 0.00005 -0.00002 + 296 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 298 14F-3 0.00000 0.00002 0.00000 -0.00004 0.00002 + 299 6 H 1S 0.00000 0.00058 0.00000 0.00236 0.00039 + 300 2S 0.00000 0.00136 0.00000 0.00618 0.00097 + 301 3S 0.00000 0.00030 0.00000 0.00187 0.00070 + 302 4S 0.00000 -0.00095 0.00000 -0.00279 -0.00033 + 303 5S 0.00000 -0.00006 0.00000 0.00017 -0.00005 + 304 6PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 305 6PY 0.00000 0.00007 0.00000 0.00010 0.00004 + 306 6PZ 0.00000 0.00008 0.00000 0.00009 0.00004 + 307 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 308 7PY 0.00000 0.00010 0.00000 0.00023 0.00010 + 309 7PZ 0.00000 0.00012 0.00000 0.00019 0.00007 + 310 8PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 311 8PY 0.00000 -0.00014 0.00000 -0.00148 -0.00004 + 312 8PZ 0.00000 -0.00015 0.00000 -0.00075 -0.00032 + 313 9PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 314 9PY 0.00000 -0.00020 0.00000 -0.00100 0.00002 + 315 9PZ 0.00000 0.00011 0.00000 -0.00154 0.00011 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 318 10D-1 0.00000 0.00002 0.00000 0.00004 0.00001 + 319 10D+2 0.00000 -0.00001 0.00000 -0.00003 -0.00001 + 320 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 321 11D 0 0.00000 -0.00002 0.00000 -0.00002 -0.00003 + 322 11D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 323 11D-1 0.00000 0.00001 0.00000 0.00008 0.00001 + 324 11D+2 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 325 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 327 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 328 12D-1 0.00000 0.00009 0.00000 0.00005 0.00011 + 329 12D+2 0.00000 0.00002 0.00000 0.00010 0.00001 + 330 12D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 334 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 335 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 338 14F 0 0.00000 -0.00002 0.00000 -0.00005 -0.00001 + 339 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 340 14F-1 0.00000 0.00003 0.00000 0.00004 0.00005 + 341 14F+2 0.00000 -0.00003 0.00000 -0.00005 -0.00002 + 342 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 344 14F-3 0.00000 -0.00002 0.00000 -0.00004 -0.00002 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00108 + 38 15D+1 0.00000 0.00000 0.00001 + 39 15D-1 0.00000 0.00000 0.00000 0.00117 + 40 15D+2 0.00000 0.00057 0.00000 0.00000 0.00047 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 45 16F+2 0.00000 0.00004 0.00000 0.00000 0.00005 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 -0.00003 0.00000 + 49 17F 0 0.00000 -0.00022 0.00000 0.00000 -0.00004 + 50 17F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00013 0.00000 + 52 17F+2 0.00000 0.00015 0.00000 0.00000 0.00013 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 -0.00012 0.00000 + 56 18F 0 0.00000 -0.00004 0.00000 0.00000 -0.00004 + 57 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00019 0.00000 + 59 18F+2 0.00000 0.00013 0.00000 0.00000 -0.00003 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 -0.00010 0.00000 + 63 19G 0 0.00000 0.00008 0.00000 0.00000 0.00004 + 64 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 66 19G+2 0.00000 0.00003 0.00000 0.00000 0.00002 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00008 0.00000 0.00000 0.00004 + 73 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 75 20G+2 0.00000 0.00004 0.00000 0.00000 0.00002 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00145 0.00000 0.00000 -0.00118 + 82 2S 0.00000 0.00238 0.00000 0.00000 0.00188 + 83 3S 0.00000 0.00274 0.00000 0.00000 0.00210 + 84 4S 0.00000 0.00348 0.00000 0.00000 0.00330 + 85 5S 0.00000 -0.00171 0.00000 0.00000 0.00031 + 86 6S 0.00000 0.00020 0.00000 0.00000 0.00032 + 87 7PX 0.00000 0.00000 -0.00038 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00277 0.00000 + 89 7PZ 0.00000 0.00303 0.00000 0.00000 0.00062 + 90 8PX 0.00000 0.00000 -0.00073 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00524 0.00000 + 92 8PZ 0.00000 0.00569 0.00000 0.00000 0.00115 + 93 9PX 0.00000 0.00000 -0.00098 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00717 0.00000 + 95 9PZ 0.00000 0.00606 0.00000 0.00000 0.00054 + 96 10PX 0.00000 0.00000 -0.00057 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00365 0.00000 + 98 10PZ 0.00000 0.00330 0.00000 0.00000 0.00074 + 99 11PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00007 0.00000 + 101 11PZ 0.00000 0.00026 0.00000 0.00000 0.00009 + 102 12D 0 0.00000 0.00018 0.00000 0.00000 0.00005 + 103 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 105 12D+2 0.00000 0.00005 0.00000 0.00000 -0.00001 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00051 0.00000 0.00000 0.00012 + 108 13D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00017 0.00000 + 110 13D+2 0.00000 0.00011 0.00000 0.00000 -0.00007 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00071 0.00000 0.00000 -0.00017 + 113 14D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00093 0.00000 + 115 14D+2 0.00000 0.00024 0.00000 0.00000 -0.00036 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00084 0.00000 0.00000 0.00020 + 118 15D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00116 0.00000 + 120 15D+2 0.00000 0.00020 0.00000 0.00000 -0.00013 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00006 0.00000 0.00000 0.00003 + 123 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00005 0.00000 + 125 16F+2 0.00000 -0.00001 0.00000 0.00000 0.00001 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 -0.00003 0.00000 + 129 17F 0 0.00000 0.00025 0.00000 0.00000 0.00009 + 130 17F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00012 0.00000 + 132 17F+2 0.00000 -0.00006 0.00000 0.00000 0.00001 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 -0.00011 0.00000 + 136 18F 0 0.00000 -0.00006 0.00000 0.00000 -0.00012 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00019 0.00000 + 139 18F+2 0.00000 -0.00031 0.00000 0.00000 -0.00027 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 -0.00007 0.00000 + 143 19G 0 0.00000 0.00007 0.00000 0.00000 0.00002 + 144 19G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 146 19G+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 150 19G+4 0.00000 0.00001 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00006 0.00000 0.00000 0.00001 + 153 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 155 20G+2 0.00000 0.00003 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 159 20G+4 0.00000 0.00001 0.00000 0.00000 0.00001 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00112 0.00000 0.00125 -0.00098 + 162 2S 0.00000 -0.00287 0.00000 0.00319 -0.00246 + 163 3S 0.00000 -0.00250 0.00000 0.00293 -0.00189 + 164 4S 0.00000 0.00035 0.00000 -0.00142 0.00052 + 165 5S 0.00000 0.00004 0.00000 -0.00005 0.00004 + 166 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00009 0.00000 -0.00006 0.00008 + 168 6PZ 0.00000 -0.00001 0.00000 -0.00007 0.00002 + 169 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 170 7PY 0.00000 0.00025 0.00000 -0.00023 0.00021 + 171 7PZ 0.00000 0.00006 0.00000 -0.00020 0.00008 + 172 8PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 173 8PY 0.00000 0.00014 0.00000 0.00008 0.00006 + 174 8PZ 0.00000 -0.00032 0.00000 -0.00001 -0.00028 + 175 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00024 0.00000 0.00035 0.00011 + 177 9PZ 0.00000 -0.00038 0.00000 -0.00032 -0.00024 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 181 10D+2 0.00000 0.00002 0.00000 -0.00001 0.00002 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00001 0.00000 0.00001 0.00001 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 -0.00004 0.00000 0.00005 -0.00003 + 186 11D+2 0.00000 0.00005 0.00000 -0.00006 0.00004 + 187 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00013 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00002 0.00000 0.00007 -0.00001 + 191 12D+2 0.00000 0.00011 0.00000 -0.00004 0.00007 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 -0.00001 0.00000 0.00001 -0.00001 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 -0.00001 0.00000 0.00001 -0.00001 + 200 14F 0 0.00000 0.00002 0.00000 -0.00001 0.00001 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 -0.00002 0.00002 + 203 14F+2 0.00000 -0.00003 0.00000 0.00002 -0.00003 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 207 4 H 1S 0.00000 -0.00112 0.00000 -0.00125 -0.00098 + 208 2S 0.00000 -0.00287 0.00000 -0.00319 -0.00246 + 209 3S 0.00000 -0.00250 0.00000 -0.00293 -0.00189 + 210 4S 0.00000 0.00035 0.00000 0.00142 0.00052 + 211 5S 0.00000 0.00004 0.00000 0.00005 0.00004 + 212 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 213 6PY 0.00000 -0.00009 0.00000 -0.00006 -0.00008 + 214 6PZ 0.00000 -0.00001 0.00000 0.00007 0.00002 + 215 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 216 7PY 0.00000 -0.00025 0.00000 -0.00023 -0.00021 + 217 7PZ 0.00000 0.00006 0.00000 0.00020 0.00008 + 218 8PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 219 8PY 0.00000 -0.00014 0.00000 0.00008 -0.00006 + 220 8PZ 0.00000 -0.00032 0.00000 0.00001 -0.00028 + 221 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00024 0.00000 0.00035 -0.00011 + 223 9PZ 0.00000 -0.00038 0.00000 0.00032 -0.00024 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00001 0.00000 0.00003 0.00001 + 227 10D+2 0.00000 0.00002 0.00000 0.00001 0.00002 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00001 0.00000 -0.00001 0.00001 + 230 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00004 0.00000 0.00005 0.00003 + 232 11D+2 0.00000 0.00005 0.00000 0.00006 0.00004 + 233 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00013 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 -0.00002 0.00000 0.00007 0.00001 + 237 12D+2 0.00000 0.00011 0.00000 0.00004 0.00007 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 -0.00001 0.00000 -0.00001 -0.00001 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00001 0.00000 0.00001 0.00001 + 246 14F 0 0.00000 0.00002 0.00000 0.00001 0.00001 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.00001 0.00000 -0.00002 -0.00002 + 249 14F+2 0.00000 -0.00003 0.00000 -0.00002 -0.00003 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00001 0.00000 0.00002 0.00001 + 253 5 H 1S 0.00000 -0.00040 0.00000 0.00117 0.00018 + 254 2S 0.00000 -0.00105 0.00000 0.00298 0.00043 + 255 3S 0.00000 -0.00117 0.00000 0.00283 0.00022 + 256 4S 0.00000 -0.00012 0.00000 -0.00133 -0.00022 + 257 5S 0.00000 0.00000 0.00000 -0.00005 -0.00002 + 258 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 259 6PY 0.00000 0.00003 0.00000 -0.00005 -0.00002 + 260 6PZ 0.00000 0.00003 0.00000 0.00007 0.00002 + 261 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 262 7PY 0.00000 0.00009 0.00000 -0.00022 -0.00004 + 263 7PZ 0.00000 0.00001 0.00000 0.00020 0.00004 + 264 8PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 265 8PY 0.00000 0.00013 0.00000 0.00004 0.00004 + 266 8PZ 0.00000 0.00007 0.00000 0.00003 -0.00012 + 267 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00018 0.00000 0.00032 0.00002 + 269 9PZ 0.00000 0.00027 0.00000 0.00035 0.00006 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 273 10D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 -0.00001 0.00000 0.00001 -0.00001 + 276 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 277 11D-1 0.00000 0.00002 0.00000 -0.00005 0.00000 + 278 11D+2 0.00000 0.00002 0.00000 -0.00006 0.00000 + 279 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00013 0.00000 + 281 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 282 12D-1 0.00000 -0.00006 0.00000 -0.00006 -0.00005 + 283 12D+2 0.00000 0.00007 0.00000 -0.00005 0.00001 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 0.00001 0.00000 + 292 14F 0 0.00000 -0.00002 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 -0.00001 0.00000 -0.00002 -0.00002 + 295 14F+2 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00002 0.00001 + 299 6 H 1S 0.00000 -0.00040 0.00000 -0.00117 0.00018 + 300 2S 0.00000 -0.00105 0.00000 -0.00298 0.00043 + 301 3S 0.00000 -0.00117 0.00000 -0.00283 0.00022 + 302 4S 0.00000 -0.00012 0.00000 0.00133 -0.00022 + 303 5S 0.00000 0.00000 0.00000 0.00005 -0.00002 + 304 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 305 6PY 0.00000 -0.00003 0.00000 -0.00005 0.00002 + 306 6PZ 0.00000 0.00003 0.00000 -0.00007 0.00002 + 307 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 308 7PY 0.00000 -0.00009 0.00000 -0.00022 0.00004 + 309 7PZ 0.00000 0.00001 0.00000 -0.00020 0.00004 + 310 8PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 311 8PY 0.00000 -0.00013 0.00000 0.00004 -0.00004 + 312 8PZ 0.00000 0.00007 0.00000 -0.00003 -0.00012 + 313 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00018 0.00000 0.00032 -0.00002 + 315 9PZ 0.00000 0.00027 0.00000 -0.00035 0.00006 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00001 + 319 10D+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 -0.00001 0.00000 -0.00001 -0.00001 + 322 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 323 11D-1 0.00000 -0.00002 0.00000 -0.00005 0.00000 + 324 11D+2 0.00000 0.00002 0.00000 0.00006 0.00000 + 325 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00013 0.00000 + 327 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 328 12D-1 0.00000 0.00006 0.00000 -0.00006 0.00005 + 329 12D+2 0.00000 0.00007 0.00000 0.00005 0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00001 0.00000 0.00001 0.00000 + 338 14F 0 0.00000 -0.00002 0.00000 -0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00001 0.00000 -0.00002 0.00002 + 341 14F+2 0.00000 0.00000 0.00000 0.00002 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00002 -0.00001 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00001 + 43 16F+1 0.00000 0.00000 0.00001 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00003 0.00000 0.00000 0.00001 + 50 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00002 0.00000 0.00000 0.00001 + 57 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00015 0.00000 0.00000 -0.00001 + 82 2S 0.00000 -0.00026 0.00000 0.00000 0.00001 + 83 3S 0.00000 -0.00030 0.00000 0.00000 0.00002 + 84 4S 0.00000 -0.00046 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00010 0.00000 0.00000 -0.00013 + 86 6S 0.00000 -0.00001 0.00000 0.00000 0.00002 + 87 7PX 0.00000 0.00000 0.00023 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00014 0.00000 + 89 7PZ 0.00000 -0.00026 0.00000 0.00000 0.00001 + 90 8PX 0.00000 0.00000 0.00046 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00027 0.00000 + 92 8PZ 0.00000 -0.00048 0.00000 0.00000 0.00001 + 93 9PX 0.00000 0.00000 0.00061 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00039 0.00000 + 95 9PZ 0.00000 -0.00056 0.00000 0.00000 -0.00004 + 96 10PX 0.00000 0.00000 0.00036 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00023 0.00000 + 98 10PZ 0.00000 -0.00023 0.00000 0.00000 0.00004 + 99 11PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 -0.00002 0.00000 0.00000 0.00001 + 102 12D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00006 0.00000 0.00000 -0.00001 + 108 13D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00012 0.00000 0.00000 -0.00005 + 113 14D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 + 115 14D+2 0.00000 -0.00004 0.00000 0.00000 -0.00002 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00006 0.00000 0.00000 0.00001 + 118 15D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 120 15D+2 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 136 18F 0 0.00000 -0.00002 0.00000 0.00000 -0.00002 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 139 18F+2 0.00000 -0.00001 0.00000 0.00000 -0.00003 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00004 0.00000 0.00004 -0.00011 + 162 2S 0.00000 -0.00009 0.00000 0.00009 -0.00028 + 163 3S 0.00000 -0.00001 0.00000 0.00010 -0.00020 + 164 4S 0.00000 0.00007 0.00000 -0.00004 0.00008 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00001 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 168 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00001 0.00000 -0.00001 0.00002 + 171 7PZ 0.00000 0.00001 0.00000 -0.00001 0.00001 + 172 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 173 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 -0.00002 0.00000 0.00001 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00004 0.00000 -0.00004 -0.00011 + 208 2S 0.00000 -0.00009 0.00000 -0.00009 -0.00028 + 209 3S 0.00000 -0.00001 0.00000 -0.00010 -0.00020 + 210 4S 0.00000 0.00007 0.00000 0.00004 0.00008 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00001 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 214 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 + 217 7PZ 0.00000 0.00001 0.00000 0.00001 0.00001 + 218 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 219 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 0.00002 0.00000 0.00001 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00002 -0.00003 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00002 0.00000 0.00006 0.00000 + 254 2S 0.00000 0.00006 0.00000 0.00016 0.00000 + 255 3S 0.00000 0.00010 0.00000 0.00014 0.00001 + 256 4S 0.00000 0.00003 0.00000 -0.00007 0.00001 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 262 7PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 264 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 265 8PY 0.00000 -0.00001 0.00000 0.00001 0.00000 + 266 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 -0.00002 0.00000 0.00002 0.00000 + 269 9PZ 0.00000 -0.00001 0.00000 0.00001 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00002 0.00000 -0.00006 0.00000 + 300 2S 0.00000 0.00006 0.00000 -0.00016 0.00000 + 301 3S 0.00000 0.00010 0.00000 -0.00014 0.00001 + 302 4S 0.00000 0.00003 0.00000 0.00007 0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 308 7PY 0.00000 0.00001 0.00000 -0.00001 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 311 8PY 0.00000 0.00001 0.00000 0.00001 0.00000 + 312 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 0.00002 0.00000 0.00002 0.00000 + 315 9PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00011 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 51 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 55 17F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 58 18F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00109 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00136 0.00000 + 83 3S 0.00000 0.00000 0.00000 -0.00118 0.00000 + 84 4S 0.00000 0.00000 0.00000 -0.00182 0.00000 + 85 5S 0.00000 0.00000 0.00000 -0.00031 0.00000 + 86 6S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 87 7PX 0.00000 -0.00003 0.00000 0.00000 0.00068 + 88 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 -0.00098 0.00000 + 90 8PX 0.00000 -0.00005 0.00000 0.00000 0.00132 + 91 8PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 -0.00182 0.00000 + 93 9PX 0.00000 -0.00007 0.00000 0.00000 0.00177 + 94 9PY 0.00000 0.00000 0.00008 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 -0.00203 0.00000 + 96 10PX 0.00000 -0.00004 0.00000 0.00000 0.00104 + 97 10PY 0.00000 0.00000 0.00015 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -0.00090 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00007 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 -0.00007 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 104 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 -0.00020 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 109 13D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 -0.00040 0.00000 + 113 14D+1 0.00000 -0.00001 0.00000 0.00000 0.00016 + 114 14D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -0.00010 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 -0.00025 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00003 + 119 15D-1 0.00000 0.00000 0.00003 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -0.00009 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 -0.00003 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 -0.00010 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 -0.00007 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 -0.00008 -0.00003 0.00000 + 162 2S 0.00000 0.00000 -0.00021 -0.00005 0.00000 + 163 3S 0.00000 0.00000 -0.00014 0.00017 0.00000 + 164 4S 0.00000 0.00000 0.00010 0.00018 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 167 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 170 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00001 0.00002 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 173 8PY 0.00000 0.00000 -0.00002 -0.00004 0.00000 + 174 8PZ 0.00000 0.00000 -0.00001 0.00003 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 176 9PY 0.00000 0.00000 -0.00003 -0.00007 0.00000 + 177 9PZ 0.00000 0.00000 -0.00001 0.00004 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 188 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00008 -0.00003 0.00000 + 208 2S 0.00000 0.00000 0.00021 -0.00005 0.00000 + 209 3S 0.00000 0.00000 0.00014 0.00017 0.00000 + 210 4S 0.00000 0.00000 -0.00010 0.00018 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 216 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 219 8PY 0.00000 0.00000 -0.00002 0.00004 0.00000 + 220 8PZ 0.00000 0.00000 0.00001 0.00003 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 222 9PY 0.00000 0.00000 -0.00003 0.00007 0.00000 + 223 9PZ 0.00000 0.00000 0.00001 0.00004 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 234 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00001 0.00007 0.00000 + 254 2S 0.00000 0.00000 0.00004 0.00019 0.00000 + 255 3S 0.00000 0.00000 -0.00002 0.00035 0.00000 + 256 4S 0.00000 0.00000 -0.00002 0.00012 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 262 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 265 8PY 0.00000 0.00000 0.00002 -0.00004 0.00000 + 266 8PZ 0.00000 0.00000 -0.00001 -0.00006 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 268 9PY 0.00000 0.00000 0.00001 -0.00008 0.00000 + 269 9PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 277 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 282 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 -0.00001 0.00007 0.00000 + 300 2S 0.00000 0.00000 -0.00004 0.00019 0.00000 + 301 3S 0.00000 0.00000 0.00002 0.00035 0.00000 + 302 4S 0.00000 0.00000 0.00002 0.00012 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 308 7PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 311 8PY 0.00000 0.00000 0.00002 0.00004 0.00000 + 312 8PZ 0.00000 0.00000 0.00001 -0.00006 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 314 9PY 0.00000 0.00000 0.00001 0.00008 0.00000 + 315 9PZ 0.00000 0.00000 0.00003 -0.00005 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 328 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00003 + 52 17F+2 0.00000 0.00005 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 -0.00003 0.00000 0.00000 0.00000 0.00004 + 56 18F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 -0.00003 0.00000 0.00000 0.00000 0.00003 + 59 18F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 -0.00006 0.00000 0.00000 0.00000 0.00008 + 63 19G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 66 19G+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 -0.00001 0.00000 0.00000 0.00000 0.00001 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 75 20G+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00028 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00004 0.00000 0.00000 0.00000 + 84 4S 0.00000 -0.00012 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00057 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00003 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 -0.00008 0.00000 + 88 7PY -0.00001 0.00000 0.00000 0.00000 0.00015 + 89 7PZ 0.00000 0.00016 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 -0.00016 0.00000 + 91 8PY -0.00001 0.00000 0.00000 0.00000 0.00028 + 92 8PZ 0.00000 0.00030 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 -0.00021 0.00000 + 94 9PY -0.00021 0.00000 0.00000 0.00000 0.00065 + 95 9PZ 0.00000 0.00023 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 -0.00013 0.00000 + 97 10PY -0.00046 0.00000 0.00000 0.00000 0.00084 + 98 10PZ 0.00000 0.00027 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 100 11PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00002 0.00000 0.00000 0.00000 -0.00004 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 109 13D-1 0.00007 0.00000 0.00000 0.00000 -0.00011 + 110 13D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00008 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 114 14D-1 0.00021 0.00000 0.00000 0.00000 -0.00034 + 115 14D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00006 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 -0.00012 0.00000 0.00000 0.00000 0.00011 + 120 15D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 132 17F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00001 0.00000 0.00000 0.00000 -0.00002 + 136 18F 0 0.00000 -0.00006 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 -0.00009 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00004 0.00000 0.00000 0.00000 -0.00006 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00029 -0.00033 0.00000 0.00000 -0.00036 + 162 2S 0.00075 -0.00082 0.00000 0.00000 -0.00092 + 163 3S 0.00051 -0.00058 0.00000 0.00000 -0.00059 + 164 4S -0.00034 0.00022 0.00000 0.00000 0.00041 + 165 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.00001 0.00003 0.00000 0.00000 0.00002 + 168 6PZ -0.00001 0.00001 0.00000 0.00000 0.00002 + 169 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 170 7PY -0.00004 0.00007 0.00000 0.00000 0.00005 + 171 7PZ -0.00004 0.00003 0.00000 0.00000 0.00005 + 172 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 173 8PY 0.00008 0.00001 0.00000 0.00000 -0.00011 + 174 8PZ 0.00003 -0.00007 0.00000 0.00000 -0.00005 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00010 0.00002 0.00000 0.00000 -0.00012 + 177 9PZ 0.00003 -0.00008 0.00000 0.00000 -0.00005 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 181 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 186 11D+2 -0.00001 0.00001 0.00000 0.00000 0.00001 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00002 0.00000 0.00000 0.00000 -0.00002 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 203 14F+2 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 207 4 H 1S -0.00029 -0.00033 0.00000 0.00000 0.00036 + 208 2S -0.00075 -0.00082 0.00000 0.00000 0.00092 + 209 3S -0.00051 -0.00058 0.00000 0.00000 0.00059 + 210 4S 0.00034 0.00022 0.00000 0.00000 -0.00041 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00001 -0.00003 0.00000 0.00000 0.00002 + 214 6PZ 0.00001 0.00001 0.00000 0.00000 -0.00002 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY -0.00004 -0.00007 0.00000 0.00000 0.00005 + 217 7PZ 0.00004 0.00003 0.00000 0.00000 -0.00005 + 218 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 219 8PY 0.00008 -0.00001 0.00000 0.00000 -0.00011 + 220 8PZ -0.00003 -0.00007 0.00000 0.00000 0.00005 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00010 -0.00002 0.00000 0.00000 -0.00012 + 223 9PZ -0.00003 -0.00008 0.00000 0.00000 0.00005 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 227 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00001 0.00001 0.00000 0.00000 -0.00001 + 232 11D+2 0.00001 0.00001 0.00000 0.00000 -0.00001 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00002 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 237 12D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 249 14F+2 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 253 5 H 1S -0.00004 -0.00004 0.00000 0.00000 0.00011 + 254 2S -0.00011 -0.00011 0.00000 0.00000 0.00030 + 255 3S 0.00009 -0.00005 0.00000 0.00000 0.00001 + 256 4S 0.00005 0.00004 0.00000 0.00000 -0.00014 + 257 5S -0.00001 0.00000 0.00000 0.00000 0.00001 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 262 7PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 264 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 265 8PY -0.00007 0.00001 0.00000 0.00000 0.00010 + 266 8PZ 0.00004 -0.00002 0.00000 0.00000 -0.00005 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00003 0.00000 0.00000 0.00000 0.00006 + 269 9PZ 0.00010 0.00004 0.00000 0.00000 -0.00012 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00001 0.00000 0.00000 0.00000 -0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 283 12D+2 -0.00001 0.00001 0.00000 0.00000 0.00001 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00004 -0.00004 0.00000 0.00000 -0.00011 + 300 2S 0.00011 -0.00011 0.00000 0.00000 -0.00030 + 301 3S -0.00009 -0.00005 0.00000 0.00000 -0.00001 + 302 4S -0.00005 0.00004 0.00000 0.00000 0.00014 + 303 5S 0.00001 0.00000 0.00000 0.00000 -0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 308 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 310 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 311 8PY -0.00007 -0.00001 0.00000 0.00000 0.00010 + 312 8PZ -0.00004 -0.00002 0.00000 0.00000 0.00005 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00003 0.00000 0.00000 0.00000 0.00006 + 315 9PZ -0.00010 0.00004 0.00000 0.00000 0.00012 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 329 12D+2 0.00001 0.00001 0.00000 0.00000 -0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00011 + 57 18F+1 0.00000 0.00001 + 58 18F-1 0.00000 0.00000 0.00004 + 59 18F+2 0.00011 0.00000 0.00000 0.00018 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00005 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00161 0.00000 0.00000 0.00161 0.00000 + 82 2S -0.00213 0.00000 0.00000 -0.00212 0.00000 + 83 3S -0.00195 0.00000 0.00000 -0.00193 0.00000 + 84 4S -0.00368 0.00000 0.00000 -0.00400 0.00000 + 85 5S -0.00233 0.00000 0.00000 -0.00329 0.00000 + 86 6S -0.00022 0.00000 0.00000 -0.00030 0.00000 + 87 7PX 0.00000 0.00025 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.00026 0.00000 0.00000 + 89 7PZ 0.00013 0.00000 0.00000 0.00109 0.00000 + 90 8PX 0.00000 0.00049 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 -0.00050 0.00000 0.00000 + 92 8PZ 0.00029 0.00000 0.00000 0.00209 0.00000 + 93 9PX 0.00000 0.00065 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -0.00056 0.00000 0.00000 + 95 9PZ 0.00079 0.00000 0.00000 0.00306 0.00000 + 96 10PX 0.00000 0.00038 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -0.00005 0.00000 0.00000 + 98 10PZ 0.00039 0.00000 0.00000 0.00141 0.00000 + 99 11PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00007 0.00000 + 102 12D 0 -0.00002 0.00000 0.00000 0.00003 0.00000 + 103 12D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 105 12D+2 0.00003 0.00000 0.00000 0.00007 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00008 0.00000 0.00000 0.00007 0.00000 + 108 13D+1 0.00000 0.00005 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 110 13D+2 0.00013 0.00000 0.00000 0.00022 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00037 0.00000 + 113 14D+1 0.00000 0.00006 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 115 14D+2 0.00035 0.00000 0.00000 0.00064 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00006 0.00000 0.00000 0.00031 0.00000 + 118 15D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00019 0.00000 0.00000 + 120 15D+2 0.00012 0.00000 0.00000 0.00027 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00002 0.00000 0.00000 -0.00001 0.00000 + 123 16F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 125 16F+2 -0.00002 0.00000 0.00000 -0.00003 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00007 0.00000 0.00000 -0.00001 0.00000 + 130 17F+1 0.00000 0.00002 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 132 17F+2 -0.00006 0.00000 0.00000 -0.00009 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00006 0.00000 0.00000 -0.00003 0.00000 + 137 18F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 139 18F+2 -0.00003 0.00000 0.00000 -0.00003 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 146 19G+2 0.00001 0.00000 0.00000 0.00001 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00007 0.00000 -0.00031 -0.00007 0.00000 + 162 2S -0.00017 0.00000 -0.00080 -0.00017 0.00000 + 163 3S 0.00002 0.00000 -0.00062 -0.00009 0.00000 + 164 4S 0.00015 0.00000 0.00036 0.00004 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 168 6PZ 0.00001 0.00000 0.00002 0.00000 0.00000 + 169 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 170 7PY 0.00001 0.00000 0.00005 0.00001 0.00000 + 171 7PZ 0.00001 0.00000 0.00004 0.00000 0.00000 + 172 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 173 8PY -0.00001 0.00000 -0.00006 0.00002 0.00000 + 174 8PZ 0.00005 0.00000 -0.00002 0.00005 0.00000 + 175 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 176 9PY -0.00004 0.00000 -0.00010 0.00000 0.00000 + 177 9PZ -0.00003 0.00000 0.00001 -0.00007 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00001 0.00000 -0.00001 0.00003 0.00000 + 191 12D+2 0.00001 0.00000 0.00001 0.00002 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00001 0.00000 0.00001 -0.00001 0.00000 + 203 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 207 4 H 1S -0.00007 0.00000 0.00031 -0.00007 0.00000 + 208 2S -0.00017 0.00000 0.00080 -0.00017 0.00000 + 209 3S 0.00002 0.00000 0.00062 -0.00009 0.00000 + 210 4S 0.00015 0.00000 -0.00036 0.00004 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 213 6PY -0.00001 0.00000 0.00001 0.00000 0.00000 + 214 6PZ 0.00001 0.00000 -0.00002 0.00000 0.00000 + 215 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 216 7PY -0.00001 0.00000 0.00005 -0.00001 0.00000 + 217 7PZ 0.00001 0.00000 -0.00004 0.00000 0.00000 + 218 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 219 8PY 0.00001 0.00000 -0.00006 -0.00002 0.00000 + 220 8PZ 0.00005 0.00000 0.00002 0.00005 0.00000 + 221 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 222 9PY 0.00004 0.00000 -0.00010 0.00000 0.00000 + 223 9PZ -0.00003 0.00000 -0.00001 -0.00007 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00001 0.00000 -0.00001 -0.00003 0.00000 + 237 12D+2 0.00001 0.00000 -0.00001 0.00002 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00001 0.00000 0.00001 0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 253 5 H 1S -0.00038 0.00000 -0.00009 -0.00065 0.00000 + 254 2S -0.00094 0.00000 -0.00022 -0.00162 0.00000 + 255 3S -0.00054 0.00000 -0.00033 -0.00115 0.00000 + 256 4S 0.00034 0.00000 0.00010 0.00042 0.00000 + 257 5S 0.00002 0.00000 0.00001 0.00003 0.00000 + 258 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 259 6PY 0.00004 0.00000 0.00000 0.00006 0.00000 + 260 6PZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 + 261 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 262 7PY 0.00007 0.00000 0.00002 0.00014 0.00000 + 263 7PZ -0.00004 0.00000 -0.00002 -0.00006 0.00000 + 264 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 265 8PY -0.00001 0.00000 0.00004 0.00003 0.00000 + 266 8PZ 0.00006 0.00000 -0.00003 0.00015 0.00000 + 267 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 268 9PY -0.00002 0.00000 -0.00001 0.00004 0.00000 + 269 9PZ 0.00007 0.00000 -0.00010 0.00016 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00001 0.00000 0.00000 0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00001 0.00000 0.00000 0.00002 0.00000 + 278 11D+2 0.00001 0.00000 0.00001 0.00002 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 283 12D+2 0.00002 0.00000 0.00001 0.00005 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 295 14F+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 299 6 H 1S -0.00038 0.00000 0.00009 -0.00065 0.00000 + 300 2S -0.00094 0.00000 0.00022 -0.00162 0.00000 + 301 3S -0.00054 0.00000 0.00033 -0.00115 0.00000 + 302 4S 0.00034 0.00000 -0.00010 0.00042 0.00000 + 303 5S 0.00002 0.00000 -0.00001 0.00003 0.00000 + 304 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 305 6PY -0.00004 0.00000 0.00000 -0.00006 0.00000 + 306 6PZ -0.00002 0.00000 0.00001 -0.00002 0.00000 + 307 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 308 7PY -0.00007 0.00000 0.00002 -0.00014 0.00000 + 309 7PZ -0.00004 0.00000 0.00002 -0.00006 0.00000 + 310 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 311 8PY 0.00001 0.00000 0.00004 -0.00003 0.00000 + 312 8PZ 0.00006 0.00000 0.00003 0.00015 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 314 9PY 0.00002 0.00000 -0.00001 -0.00004 0.00000 + 315 9PZ 0.00007 0.00000 0.00010 0.00016 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 319 10D+2 0.00001 0.00000 0.00000 0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 -0.00001 0.00000 0.00000 -0.00002 0.00000 + 324 11D+2 0.00001 0.00000 -0.00001 0.00002 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 329 12D+2 0.00002 0.00000 -0.00001 0.00005 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 341 14F+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00001 0.00000 0.00000 0.00001 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00015 + 63 19G 0 0.00000 0.00000 0.00001 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00002 0.00000 0.00000 0.00001 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00013 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00019 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00023 0.00000 0.00000 + 85 5S 0.00000 0.00000 -0.00014 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00001 0.00000 0.00000 + 87 7PX -0.00006 0.00000 0.00000 -0.00013 0.00000 + 88 7PY 0.00000 0.00074 0.00000 0.00000 -0.00002 + 89 7PZ 0.00000 0.00000 0.00024 0.00000 0.00000 + 90 8PX -0.00012 0.00000 0.00000 -0.00026 0.00000 + 91 8PY 0.00000 0.00139 0.00000 0.00000 -0.00003 + 92 8PZ 0.00000 0.00000 0.00045 0.00000 0.00000 + 93 9PX -0.00016 0.00000 0.00000 -0.00035 0.00000 + 94 9PY 0.00000 0.00251 0.00000 0.00000 0.00004 + 95 9PZ 0.00000 0.00000 0.00050 0.00000 0.00000 + 96 10PX -0.00009 0.00000 0.00000 -0.00020 0.00000 + 97 10PY 0.00000 0.00240 0.00000 0.00000 0.00017 + 98 10PZ 0.00000 0.00000 0.00026 0.00000 0.00000 + 99 11PX -0.00001 0.00000 0.00000 -0.00001 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 104 12D-1 0.00000 -0.00009 0.00000 0.00000 -0.00001 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 108 13D+1 -0.00001 0.00000 0.00000 -0.00003 0.00000 + 109 13D-1 0.00000 -0.00027 0.00000 0.00000 -0.00003 + 110 13D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 113 14D+1 -0.00001 0.00000 0.00000 -0.00003 0.00000 + 114 14D-1 0.00000 -0.00089 0.00000 0.00000 -0.00008 + 115 14D+2 0.00000 0.00000 0.00003 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 119 15D-1 0.00000 0.00007 0.00000 0.00000 0.00006 + 120 15D+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 131 17F-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.00006 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -0.00002 0.00000 0.00000 0.00001 + 139 18F+2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 -0.00014 0.00000 0.00000 -0.00002 + 143 19G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00060 -0.00007 0.00000 -0.00013 + 162 2S 0.00000 -0.00156 -0.00017 0.00000 -0.00033 + 163 3S 0.00000 -0.00087 -0.00016 0.00000 -0.00023 + 164 4S 0.00000 0.00070 0.00001 0.00000 0.00015 + 165 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00003 0.00001 0.00000 0.00001 + 168 6PZ 0.00000 0.00003 0.00000 0.00000 0.00001 + 169 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 170 7PY 0.00000 0.00008 0.00002 0.00000 0.00002 + 171 7PZ 0.00000 0.00007 0.00000 0.00000 0.00002 + 172 8PX -0.00001 0.00000 0.00000 -0.00002 0.00000 + 173 8PY 0.00000 -0.00024 0.00001 0.00000 -0.00003 + 174 8PZ 0.00000 -0.00011 -0.00002 0.00000 -0.00001 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 -0.00022 0.00002 0.00000 -0.00004 + 177 9PZ 0.00000 -0.00016 -0.00003 0.00000 -0.00001 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 191 12D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00060 -0.00007 0.00000 0.00013 + 208 2S 0.00000 0.00156 -0.00017 0.00000 0.00033 + 209 3S 0.00000 0.00087 -0.00016 0.00000 0.00023 + 210 4S 0.00000 -0.00070 0.00001 0.00000 -0.00015 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00003 -0.00001 0.00000 0.00001 + 214 6PZ 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00008 -0.00002 0.00000 0.00002 + 217 7PZ 0.00000 -0.00007 0.00000 0.00000 -0.00002 + 218 8PX -0.00001 0.00000 0.00000 -0.00002 0.00000 + 219 8PY 0.00000 -0.00024 -0.00001 0.00000 -0.00003 + 220 8PZ 0.00000 0.00011 -0.00002 0.00000 0.00001 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 -0.00022 -0.00002 0.00000 -0.00004 + 223 9PZ 0.00000 0.00016 -0.00003 0.00000 0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00003 0.00000 0.00000 0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 237 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00042 -0.00004 0.00000 0.00001 + 254 2S 0.00000 0.00110 -0.00010 0.00000 0.00002 + 255 3S 0.00000 0.00044 -0.00010 0.00000 -0.00006 + 256 4S 0.00000 -0.00050 -0.00001 0.00000 -0.00001 + 257 5S 0.00000 0.00002 0.00000 0.00000 0.00001 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 262 7PY 0.00000 -0.00005 0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 264 8PX -0.00001 0.00000 0.00000 -0.00002 0.00000 + 265 8PY 0.00000 0.00023 0.00001 0.00000 0.00003 + 266 8PZ 0.00000 -0.00011 0.00001 0.00000 -0.00002 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00017 0.00001 0.00000 0.00001 + 269 9PZ 0.00000 -0.00021 0.00002 0.00000 -0.00004 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00042 -0.00004 0.00000 -0.00001 + 300 2S 0.00000 -0.00110 -0.00010 0.00000 -0.00002 + 301 3S 0.00000 -0.00044 -0.00010 0.00000 0.00006 + 302 4S 0.00000 0.00050 -0.00001 0.00000 0.00001 + 303 5S 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 308 7PY 0.00000 -0.00005 -0.00001 0.00000 0.00000 + 309 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 310 8PX -0.00001 0.00000 0.00000 -0.00002 0.00000 + 311 8PY 0.00000 0.00023 -0.00001 0.00000 0.00003 + 312 8PZ 0.00000 0.00011 0.00001 0.00000 0.00002 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00017 -0.00001 0.00000 0.00001 + 315 9PZ 0.00000 0.00021 0.00002 0.00000 0.00004 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 82 2S 0.00004 0.00000 0.00000 0.00000 0.00002 + 83 3S 0.00008 0.00000 0.00000 0.00000 0.00002 + 84 4S 0.00011 0.00000 0.00000 0.00000 0.00003 + 85 5S -0.00005 0.00000 0.00000 0.00000 0.00001 + 86 6S 0.00001 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 89 7PZ 0.00007 0.00000 0.00000 0.00000 0.00003 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 92 8PZ 0.00013 0.00000 0.00000 0.00000 0.00005 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00013 0.00000 + 95 9PZ 0.00013 0.00000 0.00000 0.00000 0.00007 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00015 0.00000 + 98 10PZ 0.00008 0.00000 0.00000 0.00000 0.00002 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00001 0.00000 0.00000 0.00000 0.00001 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00001 0.00000 0.00000 0.00000 0.00002 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00002 0.00000 0.00000 0.00000 0.00001 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00005 0.00000 0.00000 -0.00006 0.00001 + 162 2S -0.00012 0.00000 0.00000 -0.00015 0.00003 + 163 3S -0.00009 0.00000 0.00000 -0.00009 0.00002 + 164 4S 0.00002 0.00000 0.00000 0.00007 -0.00001 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 174 8PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00001 0.00000 0.00000 -0.00002 0.00000 + 177 9PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00005 0.00000 0.00000 0.00006 0.00001 + 208 2S -0.00012 0.00000 0.00000 0.00015 0.00003 + 209 3S -0.00009 0.00000 0.00000 0.00009 0.00002 + 210 4S 0.00002 0.00000 0.00000 -0.00007 -0.00001 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 220 8PZ -0.00001 0.00000 0.00000 0.00001 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00001 0.00000 0.00000 -0.00002 0.00000 + 223 9PZ -0.00001 0.00000 0.00000 0.00001 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 + 254 2S -0.00002 0.00000 0.00000 0.00006 -0.00001 + 255 3S -0.00002 0.00000 0.00000 0.00001 -0.00001 + 256 4S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 269 9PZ 0.00001 0.00000 0.00000 -0.00002 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00001 0.00000 0.00000 -0.00002 0.00000 + 300 2S -0.00002 0.00000 0.00000 -0.00006 -0.00001 + 301 3S -0.00002 0.00000 0.00000 -0.00001 -0.00001 + 302 4S 0.00000 0.00000 0.00000 0.00003 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 315 9PZ 0.00001 0.00000 0.00000 0.00002 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00001 + 73 20G+1 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00001 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00039 0.00000 0.00000 -0.00012 + 82 2S 0.00000 0.00044 0.00000 0.00000 0.00011 + 83 3S 0.00000 0.00034 0.00000 0.00000 0.00006 + 84 4S 0.00000 0.00053 0.00000 0.00000 0.00005 + 85 5S 0.00000 0.00005 0.00000 0.00000 -0.00011 + 86 6S 0.00000 0.00003 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 -0.00017 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00013 0.00000 + 89 7PZ 0.00000 0.00024 0.00000 0.00000 0.00011 + 90 8PX 0.00000 0.00000 -0.00033 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00026 0.00000 + 92 8PZ 0.00000 0.00044 0.00000 0.00000 0.00021 + 93 9PX 0.00000 0.00000 -0.00044 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00032 0.00000 + 95 9PZ 0.00000 0.00044 0.00000 0.00000 0.00022 + 96 10PX 0.00000 0.00000 -0.00026 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00011 0.00000 + 98 10PZ 0.00000 0.00023 0.00000 0.00000 0.00013 + 99 11PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00002 0.00000 0.00000 0.00001 + 102 12D 0 0.00000 0.00002 0.00000 0.00000 0.00001 + 103 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00005 0.00000 0.00000 0.00002 + 108 13D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00007 0.00000 0.00000 0.00002 + 113 14D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00006 0.00000 0.00000 0.00003 + 118 15D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00007 0.00000 + 120 15D+2 0.00000 0.00001 0.00000 0.00000 0.00001 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00002 0.00000 0.00000 0.00001 + 130 17F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 139 18F+2 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00006 0.00000 -0.00011 -0.00005 + 162 2S 0.00000 -0.00016 0.00000 -0.00027 -0.00012 + 163 3S 0.00000 -0.00016 0.00000 -0.00022 -0.00010 + 164 4S 0.00000 0.00000 0.00000 0.00012 0.00002 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 169 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00001 0.00000 0.00002 0.00001 + 171 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 172 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 173 8PY 0.00000 0.00001 0.00000 -0.00002 0.00000 + 174 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 175 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00002 0.00000 -0.00003 0.00001 + 177 9PZ 0.00000 -0.00002 0.00000 0.00001 -0.00002 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 191 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00006 0.00000 0.00011 -0.00005 + 208 2S 0.00000 -0.00016 0.00000 0.00027 -0.00012 + 209 3S 0.00000 -0.00016 0.00000 0.00022 -0.00010 + 210 4S 0.00000 0.00000 0.00000 -0.00012 0.00002 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 215 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 216 7PY 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 217 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 218 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 219 8PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 220 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 221 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00002 0.00000 -0.00003 -0.00001 + 223 9PZ 0.00000 -0.00002 0.00000 -0.00001 -0.00002 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00001 0.00000 -0.00005 -0.00002 + 254 2S 0.00000 -0.00002 0.00000 -0.00013 -0.00005 + 255 3S 0.00000 -0.00006 0.00000 -0.00015 -0.00005 + 256 4S 0.00000 -0.00003 0.00000 0.00006 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 264 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 265 8PY 0.00000 0.00001 0.00000 0.00001 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 267 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00002 0.00000 -0.00001 0.00001 + 269 9PZ 0.00000 0.00002 0.00000 -0.00003 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00001 0.00000 0.00005 -0.00002 + 300 2S 0.00000 -0.00002 0.00000 0.00013 -0.00005 + 301 3S 0.00000 -0.00006 0.00000 0.00015 -0.00005 + 302 4S 0.00000 -0.00003 0.00000 -0.00006 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 310 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 311 8PY 0.00000 -0.00001 0.00000 0.00001 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00002 0.00000 -0.00001 -0.00001 + 315 9PZ 0.00000 0.00002 0.00000 0.00003 0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 83 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 84 4S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 85 5S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 86 6S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 87 7PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.00011 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 90 8PX 0.00000 -0.00008 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 -0.00021 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00007 0.00000 + 93 9PX 0.00000 -0.00010 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -0.00032 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00010 0.00000 + 96 10PX 0.00000 -0.00006 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -0.00023 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 108 13D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 113 14D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 162 2S 0.00000 0.00000 0.00002 0.00002 0.00000 + 163 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 + 164 4S 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00000 + 208 2S 0.00000 0.00000 -0.00002 0.00002 0.00000 + 209 3S 0.00000 0.00000 0.00002 0.00001 0.00000 + 210 4S 0.00000 0.00000 0.00001 -0.00001 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 -0.00005 -0.00001 0.00000 + 254 2S 0.00000 0.00000 -0.00014 -0.00004 0.00000 + 255 3S 0.00000 0.00000 -0.00009 -0.00003 0.00000 + 256 4S 0.00000 0.00000 0.00006 0.00001 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 264 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00001 0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00005 -0.00001 0.00000 + 300 2S 0.00000 0.00000 0.00014 -0.00004 0.00000 + 301 3S 0.00000 0.00000 0.00009 -0.00003 0.00000 + 302 4S 0.00000 0.00000 -0.00006 0.00001 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 310 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 2 C 1S 0.40572 + 82 2S -0.27641 0.20018 + 83 3S -0.01041 0.02922 0.04151 + 84 4S -0.04600 0.07051 0.07405 0.13664 + 85 5S -0.03112 0.04252 0.04005 0.08051 0.06200 + 86 6S -0.00428 0.00532 0.00460 0.00877 0.00544 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00091 0.00112 0.00122 -0.00376 -0.01520 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ -0.00012 0.00067 0.00159 -0.00848 -0.02950 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00718 -0.00945 -0.00814 -0.02864 -0.04550 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00216 -0.00319 -0.00294 -0.01210 -0.02179 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00034 0.00037 0.00030 0.00010 -0.00099 + 102 12D 0 -0.00034 0.00058 0.00068 0.00091 -0.00015 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00032 -0.00055 -0.00061 -0.00128 -0.00111 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00060 0.00145 0.00198 0.00272 -0.00028 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00135 -0.00221 -0.00242 -0.00490 -0.00387 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00036 0.00029 0.00013 -0.00157 -0.00444 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00573 -0.00744 -0.00671 -0.01384 -0.01087 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00010 -0.00011 0.00001 -0.00166 -0.00461 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00169 -0.00233 -0.00222 -0.00484 -0.00430 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 -0.00017 0.00039 0.00053 0.00087 0.00033 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 -0.00019 0.00035 0.00041 0.00081 0.00059 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00072 0.00131 0.00156 0.00249 0.00068 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 -0.00044 0.00086 0.00104 0.00211 0.00169 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00077 0.00096 0.00080 0.00150 0.00110 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00002 -0.00012 -0.00024 -0.00010 0.00097 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00001 0.00003 0.00007 0.00001 -0.00027 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00003 -0.00006 -0.00007 -0.00018 -0.00021 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 -0.00004 0.00007 0.00009 0.00016 0.00009 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00001 0.00008 0.00014 0.00014 -0.00017 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00018 -0.00014 -0.00003 -0.00013 -0.00022 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 -0.00002 0.00005 0.00006 0.00011 0.00004 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00076 -0.00129 -0.00162 -0.00181 0.00244 + 162 2S 0.00225 -0.00361 -0.00433 -0.00500 0.00602 + 163 3S 0.00447 -0.00608 -0.00608 -0.00846 0.00283 + 164 4S 0.00140 -0.00159 -0.00113 -0.00228 -0.00236 + 165 5S 0.00001 0.00004 0.00009 0.00015 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.00005 0.00008 0.00010 0.00010 -0.00022 + 168 6PZ 0.00006 -0.00010 -0.00011 -0.00016 -0.00005 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY -0.00035 0.00048 0.00049 0.00066 -0.00038 + 171 7PZ -0.00008 0.00006 0.00003 0.00003 -0.00014 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY -0.00055 0.00060 0.00044 0.00062 -0.00012 + 174 8PZ 0.00088 -0.00144 -0.00162 -0.00271 -0.00078 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00077 0.00115 0.00119 0.00187 0.00036 + 177 9PZ -0.00005 -0.00012 -0.00033 -0.00007 0.00132 + 178 10D 0 -0.00003 0.00004 0.00004 0.00005 -0.00002 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 -0.00001 -0.00001 -0.00001 0.00003 + 181 10D+2 -0.00003 0.00004 0.00004 0.00005 -0.00004 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00009 0.00011 0.00010 0.00018 0.00010 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00005 -0.00008 -0.00009 -0.00012 0.00007 + 186 11D+2 -0.00008 0.00011 0.00012 0.00016 -0.00007 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 -0.00001 0.00002 0.00003 0.00007 0.00006 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00022 -0.00026 -0.00021 -0.00047 -0.00044 + 191 12D+2 -0.00005 0.00010 0.00014 0.00011 -0.00030 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00003 -0.00003 -0.00003 -0.00005 -0.00001 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00002 -0.00001 0.00000 0.00000 -0.00002 + 196 13F+2 0.00001 -0.00002 -0.00003 -0.00004 0.00001 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00001 -0.00002 -0.00003 -0.00004 0.00001 + 200 14F 0 -0.00005 0.00007 0.00006 0.00009 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00013 0.00017 0.00016 0.00030 0.00018 + 203 14F+2 0.00001 -0.00004 -0.00006 -0.00010 0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 -0.00001 -0.00002 0.00001 + 207 4 H 1S 0.00076 -0.00129 -0.00162 -0.00181 0.00244 + 208 2S 0.00225 -0.00361 -0.00433 -0.00500 0.00602 + 209 3S 0.00447 -0.00608 -0.00608 -0.00846 0.00283 + 210 4S 0.00140 -0.00159 -0.00113 -0.00228 -0.00236 + 211 5S 0.00001 0.00004 0.00009 0.00015 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00005 -0.00008 -0.00010 -0.00010 0.00022 + 214 6PZ 0.00006 -0.00010 -0.00011 -0.00016 -0.00005 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00035 -0.00048 -0.00049 -0.00066 0.00038 + 217 7PZ -0.00008 0.00006 0.00003 0.00003 -0.00014 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00055 -0.00060 -0.00044 -0.00062 0.00012 + 220 8PZ 0.00088 -0.00144 -0.00162 -0.00271 -0.00078 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00077 -0.00115 -0.00119 -0.00187 -0.00036 + 223 9PZ -0.00005 -0.00012 -0.00033 -0.00007 0.00132 + 224 10D 0 -0.00003 0.00004 0.00004 0.00005 -0.00002 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.00001 0.00001 0.00001 0.00001 -0.00003 + 227 10D+2 -0.00003 0.00004 0.00004 0.00005 -0.00004 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00009 0.00011 0.00010 0.00018 0.00010 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00005 0.00008 0.00009 0.00012 -0.00007 + 232 11D+2 -0.00008 0.00011 0.00012 0.00016 -0.00007 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00001 0.00002 0.00003 0.00007 0.00006 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00022 0.00026 0.00021 0.00047 0.00044 + 237 12D+2 -0.00005 0.00010 0.00014 0.00011 -0.00030 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00003 -0.00003 -0.00003 -0.00005 -0.00001 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.00002 0.00001 0.00000 0.00000 0.00002 + 242 13F+2 0.00001 -0.00002 -0.00003 -0.00004 0.00001 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.00001 0.00002 0.00003 0.00004 -0.00001 + 246 14F 0 -0.00005 0.00007 0.00006 0.00009 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00013 -0.00017 -0.00016 -0.00030 -0.00018 + 249 14F+2 0.00001 -0.00004 -0.00006 -0.00010 0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00001 0.00002 -0.00001 + 253 5 H 1S -0.00384 0.00625 0.00680 0.01398 0.01137 + 254 2S -0.00948 0.01539 0.01670 0.03450 0.02834 + 255 3S -0.00107 0.00583 0.00939 0.02038 0.01909 + 256 4S 0.00585 -0.00741 -0.00650 -0.01245 -0.00813 + 257 5S 0.00024 -0.00036 -0.00038 -0.00074 -0.00050 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00037 -0.00060 -0.00065 -0.00131 -0.00101 + 260 6PZ -0.00022 0.00036 0.00040 0.00071 0.00037 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00062 -0.00114 -0.00134 -0.00278 -0.00233 + 263 7PZ -0.00046 0.00075 0.00082 0.00157 0.00104 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00117 0.00090 0.00024 0.00029 -0.00030 + 266 8PZ 0.00143 -0.00162 -0.00124 -0.00270 -0.00229 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00043 0.00057 0.00053 0.00064 -0.00034 + 269 9PZ 0.00084 -0.00109 -0.00096 -0.00237 -0.00270 + 270 10D 0 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00003 -0.00009 -0.00013 -0.00025 -0.00017 + 273 10D+2 0.00003 -0.00008 -0.00011 -0.00022 -0.00019 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00005 -0.00006 -0.00006 -0.00012 -0.00007 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00007 -0.00015 -0.00018 -0.00040 -0.00036 + 278 11D+2 0.00007 -0.00015 -0.00020 -0.00043 -0.00040 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00002 0.00003 0.00003 0.00007 0.00006 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00016 -0.00023 -0.00023 -0.00036 -0.00003 + 283 12D+2 0.00025 -0.00034 -0.00031 -0.00073 -0.00078 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 -0.00002 0.00002 0.00001 0.00001 -0.00002 + 288 13F+2 -0.00005 0.00003 -0.00001 -0.00002 -0.00004 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00002 -0.00001 0.00001 0.00003 0.00005 + 292 14F 0 0.00008 -0.00008 -0.00005 -0.00007 0.00001 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00008 -0.00012 -0.00012 -0.00023 -0.00012 + 295 14F+2 0.00020 -0.00025 -0.00021 -0.00042 -0.00031 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00014 0.00017 0.00014 0.00027 0.00017 + 299 6 H 1S -0.00384 0.00625 0.00680 0.01398 0.01137 + 300 2S -0.00948 0.01539 0.01670 0.03450 0.02834 + 301 3S -0.00107 0.00583 0.00939 0.02038 0.01909 + 302 4S 0.00585 -0.00741 -0.00650 -0.01245 -0.00813 + 303 5S 0.00024 -0.00036 -0.00038 -0.00074 -0.00050 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY -0.00037 0.00060 0.00065 0.00131 0.00101 + 306 6PZ -0.00022 0.00036 0.00040 0.00071 0.00037 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.00062 0.00114 0.00134 0.00278 0.00233 + 309 7PZ -0.00046 0.00075 0.00082 0.00157 0.00104 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00117 -0.00090 -0.00024 -0.00029 0.00030 + 312 8PZ 0.00143 -0.00162 -0.00124 -0.00270 -0.00229 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00043 -0.00057 -0.00053 -0.00064 0.00034 + 315 9PZ 0.00084 -0.00109 -0.00096 -0.00237 -0.00270 + 316 10D 0 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.00003 0.00009 0.00013 0.00025 0.00017 + 319 10D+2 0.00003 -0.00008 -0.00011 -0.00022 -0.00019 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00005 -0.00006 -0.00006 -0.00012 -0.00007 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 -0.00007 0.00015 0.00018 0.00040 0.00036 + 324 11D+2 0.00007 -0.00015 -0.00020 -0.00043 -0.00040 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00002 0.00003 0.00003 0.00007 0.00006 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00016 0.00023 0.00023 0.00036 0.00003 + 329 12D+2 0.00025 -0.00034 -0.00031 -0.00073 -0.00078 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00002 -0.00002 -0.00001 -0.00001 0.00002 + 334 13F+2 -0.00005 0.00003 -0.00001 -0.00002 -0.00004 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 + 338 14F 0 0.00008 -0.00008 -0.00005 -0.00007 0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00008 0.00012 0.00012 0.00023 0.00012 + 341 14F+2 0.00020 -0.00025 -0.00021 -0.00042 -0.00031 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00014 -0.00017 -0.00014 -0.00027 -0.00017 + 86 87 88 89 90 + 86 6S 0.00066 + 87 7PX 0.00000 0.00957 + 88 7PY 0.00000 0.00000 0.01314 + 89 7PZ -0.00097 0.00000 0.00000 0.01458 + 90 8PX 0.00000 0.01857 0.00000 0.00000 0.03603 + 91 8PY 0.00000 0.00000 0.02484 0.00000 0.00000 + 92 8PZ -0.00191 0.00000 0.00000 0.02748 0.00000 + 93 9PX 0.00000 0.02489 0.00000 0.00000 0.04830 + 94 9PY 0.00000 0.00000 0.03804 0.00000 0.00000 + 95 9PZ -0.00367 0.00000 0.00000 0.03391 0.00000 + 96 10PX 0.00000 0.01458 0.00000 0.00000 0.02829 + 97 10PY 0.00000 0.00000 0.02694 0.00000 0.00000 + 98 10PZ -0.00145 0.00000 0.00000 0.01583 0.00000 + 99 11PX 0.00000 0.00100 0.00000 0.00000 0.00194 + 100 11PY 0.00000 0.00000 0.00022 0.00000 0.00000 + 101 11PZ -0.00003 0.00000 0.00000 0.00105 0.00000 + 102 12D 0 0.00001 0.00000 0.00000 0.00079 0.00000 + 103 12D+1 0.00000 0.00045 0.00000 0.00000 0.00088 + 104 12D-1 0.00000 0.00000 -0.00083 0.00000 0.00000 + 105 12D+2 -0.00010 0.00000 0.00000 0.00044 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00004 0.00000 0.00000 0.00218 0.00000 + 108 13D+1 0.00000 0.00186 0.00000 0.00000 0.00361 + 109 13D-1 0.00000 0.00000 -0.00231 0.00000 0.00000 + 110 13D+2 -0.00037 0.00000 0.00000 0.00124 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00052 0.00000 0.00000 0.00519 0.00000 + 113 14D+1 0.00000 0.00219 0.00000 0.00000 0.00426 + 114 14D-1 0.00000 0.00000 -0.00876 0.00000 0.00000 + 115 14D+2 -0.00116 0.00000 0.00000 0.00401 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00029 0.00000 0.00000 0.00396 0.00000 + 118 15D+1 0.00000 0.00038 0.00000 0.00000 0.00073 + 119 15D-1 0.00000 0.00000 -0.00292 0.00000 0.00000 + 120 15D+2 -0.00045 0.00000 0.00000 0.00208 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00004 0.00000 0.00000 0.00019 0.00000 + 123 16F+1 0.00000 0.00023 0.00000 0.00000 0.00046 + 124 16F-1 0.00000 0.00000 0.00009 0.00000 0.00000 + 125 16F+2 0.00006 0.00000 0.00000 -0.00015 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 128 16F-3 0.00000 0.00000 -0.00017 0.00000 0.00000 + 129 17F 0 0.00011 0.00000 0.00000 0.00086 0.00000 + 130 17F+1 0.00000 0.00068 0.00000 0.00000 0.00132 + 131 17F-1 0.00000 0.00000 0.00060 0.00000 0.00000 + 132 17F+2 0.00015 0.00000 0.00000 -0.00051 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 -0.00008 0.00000 0.00000 -0.00016 + 135 17F-3 0.00000 0.00000 -0.00072 0.00000 0.00000 + 136 18F 0 0.00001 0.00000 0.00000 0.00026 0.00000 + 137 18F+1 0.00000 0.00025 0.00000 0.00000 0.00049 + 138 18F-1 0.00000 0.00000 -0.00068 0.00000 0.00000 + 139 18F+2 -0.00009 0.00000 0.00000 -0.00035 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 -0.00006 0.00000 0.00000 -0.00012 + 142 18F-3 0.00000 0.00000 -0.00116 0.00000 0.00000 + 143 19G 0 -0.00001 0.00000 0.00000 0.00028 0.00000 + 144 19G+1 0.00000 0.00013 0.00000 0.00000 0.00026 + 145 19G-1 0.00000 0.00000 0.00027 0.00000 0.00000 + 146 19G+2 -0.00002 0.00000 0.00000 0.00012 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00011 0.00000 0.00000 + 150 19G+4 0.00001 0.00000 0.00000 0.00001 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00001 0.00000 0.00000 0.00030 0.00000 + 153 20G+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 154 20G-1 0.00000 0.00000 0.00023 0.00000 0.00000 + 155 20G+2 -0.00001 0.00000 0.00000 0.00014 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00004 0.00000 0.00000 0.00008 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00001 0.00000 0.00000 0.00001 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00041 0.00000 -0.00037 -0.00109 0.00000 + 162 2S -0.00104 0.00000 -0.00114 -0.00295 0.00000 + 163 3S -0.00093 0.00000 0.00276 -0.00379 0.00000 + 164 4S 0.00014 0.00000 0.00054 -0.00077 0.00000 + 165 5S 0.00003 0.00000 -0.00025 -0.00003 0.00000 + 166 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 167 6PY 0.00003 0.00000 0.00002 0.00006 0.00000 + 168 6PZ 0.00001 0.00000 -0.00002 -0.00013 0.00000 + 169 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 170 7PY 0.00010 0.00000 -0.00013 0.00027 0.00000 + 171 7PZ 0.00004 0.00000 -0.00013 -0.00009 0.00000 + 172 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 173 8PY 0.00002 0.00000 -0.00135 0.00046 0.00000 + 174 8PZ -0.00024 0.00000 -0.00077 -0.00021 0.00000 + 175 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 176 9PY 0.00010 0.00000 -0.00045 0.00068 0.00000 + 177 9PZ -0.00004 0.00000 -0.00205 -0.00090 0.00000 + 178 10D 0 0.00000 0.00000 0.00001 0.00003 0.00000 + 179 10D+1 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 180 10D-1 -0.00001 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 182 10D-2 0.00000 -0.00005 0.00000 0.00000 -0.00010 + 183 11D 0 0.00002 0.00000 0.00004 -0.00002 0.00000 + 184 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 185 11D-1 -0.00002 0.00000 0.00000 -0.00006 0.00000 + 186 11D+2 0.00002 0.00000 -0.00008 0.00007 0.00000 + 187 11D-2 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 188 12D 0 0.00000 0.00000 0.00021 -0.00001 0.00000 + 189 12D+1 0.00000 -0.00017 0.00000 0.00000 -0.00034 + 190 12D-1 -0.00005 0.00000 0.00006 0.00023 0.00000 + 191 12D+2 0.00002 0.00000 -0.00017 0.00023 0.00000 + 192 12D-2 0.00000 -0.00007 0.00000 0.00000 -0.00014 + 193 13F 0 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 194 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 195 13F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 197 13F-2 0.00000 0.00003 0.00000 0.00000 0.00005 + 198 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 199 13F-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 200 14F 0 0.00000 0.00000 -0.00006 0.00006 0.00000 + 201 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 202 14F-1 0.00003 0.00000 0.00001 -0.00005 0.00000 + 203 14F+2 -0.00002 0.00000 -0.00002 0.00000 0.00000 + 204 14F-2 0.00000 0.00004 0.00000 0.00000 0.00007 + 205 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 206 14F-3 -0.00001 0.00000 -0.00001 0.00002 0.00000 + 207 4 H 1S -0.00041 0.00000 0.00037 -0.00109 0.00000 + 208 2S -0.00104 0.00000 0.00114 -0.00295 0.00000 + 209 3S -0.00093 0.00000 -0.00276 -0.00379 0.00000 + 210 4S 0.00014 0.00000 -0.00054 -0.00077 0.00000 + 211 5S 0.00003 0.00000 0.00025 -0.00003 0.00000 + 212 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 213 6PY -0.00003 0.00000 0.00002 -0.00006 0.00000 + 214 6PZ 0.00001 0.00000 0.00002 -0.00013 0.00000 + 215 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 216 7PY -0.00010 0.00000 -0.00013 -0.00027 0.00000 + 217 7PZ 0.00004 0.00000 0.00013 -0.00009 0.00000 + 218 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 219 8PY -0.00002 0.00000 -0.00135 -0.00046 0.00000 + 220 8PZ -0.00024 0.00000 0.00077 -0.00021 0.00000 + 221 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 222 9PY -0.00010 0.00000 -0.00045 -0.00068 0.00000 + 223 9PZ -0.00004 0.00000 0.00205 -0.00090 0.00000 + 224 10D 0 0.00000 0.00000 -0.00001 0.00003 0.00000 + 225 10D+1 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 226 10D-1 0.00001 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 228 10D-2 0.00000 0.00005 0.00000 0.00000 0.00010 + 229 11D 0 0.00002 0.00000 -0.00004 -0.00002 0.00000 + 230 11D+1 0.00000 -0.00017 0.00000 0.00000 -0.00033 + 231 11D-1 0.00002 0.00000 0.00000 0.00006 0.00000 + 232 11D+2 0.00002 0.00000 0.00008 0.00007 0.00000 + 233 11D-2 0.00000 0.00019 0.00000 0.00000 0.00037 + 234 12D 0 0.00000 0.00000 -0.00021 -0.00001 0.00000 + 235 12D+1 0.00000 -0.00017 0.00000 0.00000 -0.00034 + 236 12D-1 0.00005 0.00000 0.00006 -0.00023 0.00000 + 237 12D+2 0.00002 0.00000 0.00017 0.00023 0.00000 + 238 12D-2 0.00000 0.00007 0.00000 0.00000 0.00014 + 239 13F 0 0.00000 0.00000 0.00001 -0.00001 0.00000 + 240 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 241 13F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 243 13F-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 244 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 245 13F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 246 14F 0 0.00000 0.00000 0.00006 0.00006 0.00000 + 247 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 248 14F-1 -0.00003 0.00000 0.00001 0.00005 0.00000 + 249 14F+2 -0.00002 0.00000 0.00002 0.00000 0.00000 + 250 14F-2 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 251 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 252 14F-3 0.00001 0.00000 -0.00001 -0.00002 0.00000 + 253 5 H 1S 0.00108 0.00000 0.00631 -0.00393 0.00000 + 254 2S 0.00269 0.00000 0.01621 -0.01004 0.00000 + 255 3S 0.00177 0.00000 0.01132 -0.00897 0.00000 + 256 4S -0.00082 0.00000 -0.00727 0.00105 0.00000 + 257 5S -0.00006 0.00000 -0.00001 0.00012 0.00000 + 258 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 259 6PY -0.00010 0.00000 -0.00028 0.00031 0.00000 + 260 6PZ 0.00004 0.00000 0.00031 0.00003 0.00000 + 261 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 262 7PY -0.00022 0.00000 -0.00096 0.00089 0.00000 + 263 7PZ 0.00011 0.00000 0.00085 -0.00020 0.00000 + 264 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 265 8PY 0.00000 0.00000 0.00166 0.00053 0.00000 + 266 8PZ -0.00027 0.00000 -0.00068 0.00118 0.00000 + 267 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 268 9PY -0.00002 0.00000 0.00208 0.00090 0.00000 + 269 9PZ -0.00019 0.00000 -0.00040 0.00134 0.00000 + 270 10D 0 0.00000 0.00000 0.00001 0.00005 0.00000 + 271 10D+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 272 10D-1 -0.00002 0.00000 -0.00012 0.00004 0.00000 + 273 10D+2 -0.00002 0.00000 -0.00007 0.00007 0.00000 + 274 10D-2 0.00000 -0.00005 0.00000 0.00000 -0.00010 + 275 11D 0 -0.00001 0.00000 0.00003 0.00003 0.00000 + 276 11D+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 277 11D-1 -0.00003 0.00000 -0.00024 0.00015 0.00000 + 278 11D+2 -0.00004 0.00000 -0.00022 0.00018 0.00000 + 279 11D-2 0.00000 -0.00019 0.00000 0.00000 -0.00037 + 280 12D 0 0.00000 0.00000 0.00042 -0.00001 0.00000 + 281 12D+1 0.00000 0.00017 0.00000 0.00000 0.00034 + 282 12D-1 -0.00003 0.00000 -0.00026 -0.00008 0.00000 + 283 12D+2 -0.00006 0.00000 -0.00005 0.00038 0.00000 + 284 12D-2 0.00000 -0.00007 0.00000 0.00000 -0.00014 + 285 13F 0 0.00000 0.00000 -0.00003 0.00002 0.00000 + 286 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 287 13F-1 0.00000 0.00000 -0.00001 0.00002 0.00000 + 288 13F+2 0.00000 0.00000 -0.00006 0.00003 0.00000 + 289 13F-2 0.00000 -0.00003 0.00000 0.00000 -0.00005 + 290 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 291 13F-3 0.00000 0.00000 0.00005 -0.00003 0.00000 + 292 14F 0 0.00000 0.00000 -0.00002 -0.00006 0.00000 + 293 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 294 14F-1 -0.00002 0.00000 -0.00011 0.00005 0.00000 + 295 14F+2 -0.00003 0.00000 -0.00012 0.00009 0.00000 + 296 14F-2 0.00000 -0.00004 0.00000 0.00000 -0.00007 + 297 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 298 14F-3 0.00002 0.00000 0.00011 -0.00003 0.00000 + 299 6 H 1S 0.00108 0.00000 -0.00631 -0.00393 0.00000 + 300 2S 0.00269 0.00000 -0.01621 -0.01004 0.00000 + 301 3S 0.00177 0.00000 -0.01132 -0.00897 0.00000 + 302 4S -0.00082 0.00000 0.00727 0.00105 0.00000 + 303 5S -0.00006 0.00000 0.00001 0.00012 0.00000 + 304 6PX 0.00000 0.00019 0.00000 0.00000 0.00038 + 305 6PY 0.00010 0.00000 -0.00028 -0.00031 0.00000 + 306 6PZ 0.00004 0.00000 -0.00031 0.00003 0.00000 + 307 7PX 0.00000 0.00058 0.00000 0.00000 0.00113 + 308 7PY 0.00022 0.00000 -0.00096 -0.00089 0.00000 + 309 7PZ 0.00011 0.00000 -0.00085 -0.00020 0.00000 + 310 8PX 0.00000 0.00133 0.00000 0.00000 0.00258 + 311 8PY 0.00000 0.00000 0.00166 -0.00053 0.00000 + 312 8PZ -0.00027 0.00000 0.00068 0.00118 0.00000 + 313 9PX 0.00000 0.00035 0.00000 0.00000 0.00067 + 314 9PY 0.00002 0.00000 0.00208 -0.00090 0.00000 + 315 9PZ -0.00019 0.00000 0.00040 0.00134 0.00000 + 316 10D 0 0.00000 0.00000 -0.00001 0.00005 0.00000 + 317 10D+1 0.00000 0.00004 0.00000 0.00000 0.00007 + 318 10D-1 0.00002 0.00000 -0.00012 -0.00004 0.00000 + 319 10D+2 -0.00002 0.00000 0.00007 0.00007 0.00000 + 320 10D-2 0.00000 0.00005 0.00000 0.00000 0.00010 + 321 11D 0 -0.00001 0.00000 -0.00003 0.00003 0.00000 + 322 11D+1 0.00000 0.00017 0.00000 0.00000 0.00033 + 323 11D-1 0.00003 0.00000 -0.00024 -0.00015 0.00000 + 324 11D+2 -0.00004 0.00000 0.00022 0.00018 0.00000 + 325 11D-2 0.00000 0.00019 0.00000 0.00000 0.00037 + 326 12D 0 0.00000 0.00000 -0.00042 -0.00001 0.00000 + 327 12D+1 0.00000 0.00017 0.00000 0.00000 0.00034 + 328 12D-1 0.00003 0.00000 -0.00026 0.00008 0.00000 + 329 12D+2 -0.00006 0.00000 0.00005 0.00038 0.00000 + 330 12D-2 0.00000 0.00007 0.00000 0.00000 0.00014 + 331 13F 0 0.00000 0.00000 0.00003 0.00002 0.00000 + 332 13F+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 333 13F-1 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 334 13F+2 0.00000 0.00000 0.00006 0.00003 0.00000 + 335 13F-2 0.00000 0.00003 0.00000 0.00000 0.00005 + 336 13F+3 0.00000 -0.00003 0.00000 0.00000 -0.00006 + 337 13F-3 0.00000 0.00000 0.00005 0.00003 0.00000 + 338 14F 0 0.00000 0.00000 0.00002 -0.00006 0.00000 + 339 14F+1 0.00000 0.00006 0.00000 0.00000 0.00011 + 340 14F-1 0.00002 0.00000 -0.00011 -0.00005 0.00000 + 341 14F+2 -0.00003 0.00000 0.00012 0.00009 0.00000 + 342 14F-2 0.00000 0.00004 0.00000 0.00000 0.00007 + 343 14F+3 0.00000 -0.00002 0.00000 0.00000 -0.00004 + 344 14F-3 -0.00002 0.00000 0.00011 0.00003 0.00000 + 91 92 93 94 95 + 91 8PY 0.04694 + 92 8PZ 0.00000 0.05182 + 93 9PX 0.00000 0.00000 0.06474 + 94 9PY 0.07187 0.00000 0.00000 0.11132 + 95 9PZ 0.00000 0.06412 0.00000 0.00000 0.08225 + 96 10PX 0.00000 0.00000 0.03792 0.00000 0.00000 + 97 10PY 0.05090 0.00000 0.00000 0.08094 0.00000 + 98 10PZ 0.00000 0.02992 0.00000 0.00000 0.03768 + 99 11PX 0.00000 0.00000 0.00259 0.00000 0.00000 + 100 11PY 0.00042 0.00000 0.00000 0.00061 0.00000 + 101 11PZ 0.00000 0.00197 0.00000 0.00000 0.00234 + 102 12D 0 0.00000 0.00148 0.00000 0.00000 0.00170 + 103 12D+1 0.00000 0.00000 0.00118 0.00000 0.00000 + 104 12D-1 -0.00156 0.00000 0.00000 -0.00254 0.00000 + 105 12D+2 0.00000 0.00085 0.00000 0.00000 0.00121 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00408 0.00000 0.00000 0.00466 + 108 13D+1 0.00000 0.00000 0.00484 0.00000 0.00000 + 109 13D-1 -0.00436 0.00000 0.00000 -0.00713 0.00000 + 110 13D+2 0.00000 0.00239 0.00000 0.00000 0.00357 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00977 0.00000 0.00000 0.01254 + 113 14D+1 0.00000 0.00000 0.00570 0.00000 0.00000 + 114 14D-1 -0.01655 0.00000 0.00000 -0.02670 0.00000 + 115 14D+2 0.00000 0.00769 0.00000 0.00000 0.01144 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00747 0.00000 0.00000 0.00925 + 118 15D+1 0.00000 0.00000 0.00098 0.00000 0.00000 + 119 15D-1 -0.00553 0.00000 0.00000 -0.00766 0.00000 + 120 15D+2 0.00000 0.00397 0.00000 0.00000 0.00560 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00034 0.00000 0.00000 0.00030 + 123 16F+1 0.00000 0.00000 0.00061 0.00000 0.00000 + 124 16F-1 0.00018 0.00000 0.00000 0.00023 0.00000 + 125 16F+2 0.00000 -0.00029 0.00000 0.00000 -0.00046 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00007 0.00000 0.00000 + 128 16F-3 -0.00032 0.00000 0.00000 -0.00050 0.00000 + 129 17F 0 0.00000 0.00159 0.00000 0.00000 0.00161 + 130 17F+1 0.00000 0.00000 0.00177 0.00000 0.00000 + 131 17F-1 0.00114 0.00000 0.00000 0.00176 0.00000 + 132 17F+2 0.00000 -0.00099 0.00000 0.00000 -0.00147 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.00021 0.00000 0.00000 + 135 17F-3 -0.00136 0.00000 0.00000 -0.00215 0.00000 + 136 18F 0 0.00000 0.00047 0.00000 0.00000 0.00056 + 137 18F+1 0.00000 0.00000 0.00065 0.00000 0.00000 + 138 18F-1 -0.00128 0.00000 0.00000 -0.00189 0.00000 + 139 18F+2 0.00000 -0.00067 0.00000 0.00000 -0.00051 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.00016 0.00000 0.00000 + 142 18F-3 -0.00218 0.00000 0.00000 -0.00360 0.00000 + 143 19G 0 0.00000 0.00053 0.00000 0.00000 0.00064 + 144 19G+1 0.00000 0.00000 0.00035 0.00000 0.00000 + 145 19G-1 0.00051 0.00000 0.00000 0.00078 0.00000 + 146 19G+2 0.00000 0.00023 0.00000 0.00000 0.00030 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00021 0.00000 0.00000 0.00034 0.00000 + 150 19G+4 0.00000 0.00001 0.00000 0.00000 -0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00057 0.00000 0.00000 0.00069 + 153 20G+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 154 20G-1 0.00044 0.00000 0.00000 0.00064 0.00000 + 155 20G+2 0.00000 0.00027 0.00000 0.00000 0.00034 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00010 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 -0.00003 0.00000 + 159 20G+4 0.00000 0.00002 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00070 -0.00207 0.00000 -0.00304 -0.00125 + 162 2S -0.00214 -0.00559 0.00000 -0.00833 -0.00356 + 163 3S 0.00523 -0.00710 0.00000 0.00454 -0.00574 + 164 4S 0.00101 -0.00139 0.00000 0.00382 -0.00211 + 165 5S -0.00047 -0.00006 0.00000 -0.00072 -0.00015 + 166 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 167 6PY 0.00003 0.00011 0.00000 0.00013 0.00003 + 168 6PZ -0.00004 -0.00025 0.00000 0.00003 -0.00032 + 169 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 170 7PY -0.00025 0.00051 0.00000 -0.00008 0.00032 + 171 7PZ -0.00025 -0.00017 0.00000 -0.00012 -0.00030 + 172 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 173 8PY -0.00256 0.00087 0.00000 -0.00445 0.00095 + 174 8PZ -0.00145 -0.00037 0.00000 -0.00244 0.00015 + 175 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 176 9PY -0.00084 0.00126 0.00000 -0.00194 0.00124 + 177 9PZ -0.00387 -0.00171 0.00000 -0.00609 -0.00184 + 178 10D 0 0.00001 0.00006 0.00000 0.00001 0.00006 + 179 10D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 180 10D-1 0.00000 0.00002 0.00000 -0.00003 0.00004 + 181 10D+2 0.00001 0.00005 0.00000 0.00003 0.00003 + 182 10D-2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 183 11D 0 0.00007 -0.00004 0.00000 0.00010 -0.00008 + 184 11D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 185 11D-1 0.00001 -0.00012 0.00000 -0.00007 -0.00009 + 186 11D+2 -0.00015 0.00014 0.00000 -0.00017 0.00011 + 187 11D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 188 12D 0 0.00041 -0.00003 0.00000 0.00050 -0.00004 + 189 12D+1 0.00000 0.00000 -0.00045 0.00000 0.00000 + 190 12D-1 0.00011 0.00043 0.00000 0.00009 0.00060 + 191 12D+2 -0.00033 0.00043 0.00000 -0.00049 0.00044 + 192 12D-2 0.00000 0.00000 -0.00019 0.00000 0.00000 + 193 13F 0 -0.00001 -0.00001 0.00000 -0.00003 0.00000 + 194 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 195 13F-1 0.00001 0.00004 0.00000 0.00001 0.00005 + 196 13F+2 0.00000 -0.00004 0.00000 -0.00002 -0.00004 + 197 13F-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 199 13F-3 0.00000 -0.00004 0.00000 -0.00001 -0.00005 + 200 14F 0 -0.00012 0.00011 0.00000 -0.00019 0.00012 + 201 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 202 14F-1 0.00002 -0.00009 0.00000 0.00006 -0.00017 + 203 14F+2 -0.00004 0.00000 0.00000 -0.00009 0.00005 + 204 14F-2 0.00000 0.00000 0.00010 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 206 14F-3 -0.00002 0.00004 0.00000 -0.00007 0.00007 + 207 4 H 1S 0.00070 -0.00207 0.00000 0.00304 -0.00125 + 208 2S 0.00214 -0.00559 0.00000 0.00833 -0.00356 + 209 3S -0.00523 -0.00710 0.00000 -0.00454 -0.00574 + 210 4S -0.00101 -0.00139 0.00000 -0.00382 -0.00211 + 211 5S 0.00047 -0.00006 0.00000 0.00072 -0.00015 + 212 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 213 6PY 0.00003 -0.00011 0.00000 0.00013 -0.00003 + 214 6PZ 0.00004 -0.00025 0.00000 -0.00003 -0.00032 + 215 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 216 7PY -0.00025 -0.00051 0.00000 -0.00008 -0.00032 + 217 7PZ 0.00025 -0.00017 0.00000 0.00012 -0.00030 + 218 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 219 8PY -0.00256 -0.00087 0.00000 -0.00445 -0.00095 + 220 8PZ 0.00145 -0.00037 0.00000 0.00244 0.00015 + 221 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 222 9PY -0.00084 -0.00126 0.00000 -0.00194 -0.00124 + 223 9PZ 0.00387 -0.00171 0.00000 0.00609 -0.00184 + 224 10D 0 -0.00001 0.00006 0.00000 -0.00001 0.00006 + 225 10D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 + 226 10D-1 0.00000 -0.00002 0.00000 -0.00003 -0.00004 + 227 10D+2 -0.00001 0.00005 0.00000 -0.00003 0.00003 + 228 10D-2 0.00000 0.00000 0.00014 0.00000 0.00000 + 229 11D 0 -0.00007 -0.00004 0.00000 -0.00010 -0.00008 + 230 11D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 + 231 11D-1 0.00001 0.00012 0.00000 -0.00007 0.00009 + 232 11D+2 0.00015 0.00014 0.00000 0.00017 0.00011 + 233 11D-2 0.00000 0.00000 0.00049 0.00000 0.00000 + 234 12D 0 -0.00041 -0.00003 0.00000 -0.00050 -0.00004 + 235 12D+1 0.00000 0.00000 -0.00045 0.00000 0.00000 + 236 12D-1 0.00011 -0.00043 0.00000 0.00009 -0.00060 + 237 12D+2 0.00033 0.00043 0.00000 0.00049 0.00044 + 238 12D-2 0.00000 0.00000 0.00019 0.00000 0.00000 + 239 13F 0 0.00001 -0.00001 0.00000 0.00003 0.00000 + 240 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 241 13F-1 0.00001 -0.00004 0.00000 0.00001 -0.00005 + 242 13F+2 0.00000 -0.00004 0.00000 0.00002 -0.00004 + 243 13F-2 0.00000 0.00000 -0.00007 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 245 13F-3 0.00000 0.00004 0.00000 -0.00001 0.00005 + 246 14F 0 0.00012 0.00011 0.00000 0.00019 0.00012 + 247 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 248 14F-1 0.00002 0.00009 0.00000 0.00006 0.00017 + 249 14F+2 0.00004 0.00000 0.00000 0.00009 0.00005 + 250 14F-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 252 14F-3 -0.00002 -0.00004 0.00000 -0.00007 -0.00007 + 253 5 H 1S 0.01192 -0.00754 0.00000 0.01849 -0.01105 + 254 2S 0.03063 -0.01925 0.00000 0.04756 -0.02807 + 255 3S 0.02139 -0.01708 0.00000 0.03211 -0.02364 + 256 4S -0.01374 0.00212 0.00000 -0.02135 0.00420 + 257 5S -0.00002 0.00024 0.00000 0.00005 0.00040 + 258 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 259 6PY -0.00052 0.00060 0.00000 -0.00081 0.00091 + 260 6PZ 0.00058 0.00006 0.00000 0.00088 -0.00003 + 261 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 262 7PY -0.00181 0.00169 0.00000 -0.00274 0.00245 + 263 7PZ 0.00160 -0.00038 0.00000 0.00243 -0.00069 + 264 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 265 8PY 0.00313 0.00098 0.00000 0.00525 0.00115 + 266 8PZ -0.00128 0.00224 0.00000 -0.00221 0.00321 + 267 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 268 9PY 0.00392 0.00169 0.00000 0.00619 0.00201 + 269 9PZ -0.00076 0.00255 0.00000 -0.00181 0.00335 + 270 10D 0 0.00001 0.00009 0.00000 0.00002 0.00012 + 271 10D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 272 10D-1 -0.00022 0.00007 0.00000 -0.00034 0.00012 + 273 10D+2 -0.00013 0.00014 0.00000 -0.00020 0.00020 + 274 10D-2 0.00000 0.00000 -0.00014 0.00000 0.00000 + 275 11D 0 0.00005 0.00006 0.00000 0.00006 0.00010 + 276 11D+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 277 11D-1 -0.00045 0.00029 0.00000 -0.00069 0.00041 + 278 11D+2 -0.00041 0.00035 0.00000 -0.00061 0.00048 + 279 11D-2 0.00000 0.00000 -0.00049 0.00000 0.00000 + 280 12D 0 0.00080 -0.00003 0.00000 0.00116 -0.00004 + 281 12D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 282 12D-1 -0.00049 -0.00014 0.00000 -0.00074 -0.00008 + 283 12D+2 -0.00009 0.00072 0.00000 -0.00009 0.00096 + 284 12D-2 0.00000 0.00000 -0.00019 0.00000 0.00000 + 285 13F 0 -0.00005 0.00003 0.00000 -0.00008 0.00005 + 286 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 287 13F-1 -0.00001 0.00004 0.00000 -0.00002 0.00004 + 288 13F+2 -0.00011 0.00006 0.00000 -0.00017 0.00008 + 289 13F-2 0.00000 0.00000 -0.00007 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 291 13F-3 0.00009 -0.00007 0.00000 0.00014 -0.00008 + 292 14F 0 -0.00004 -0.00012 0.00000 -0.00008 -0.00013 + 293 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 294 14F-1 -0.00021 0.00009 0.00000 -0.00032 0.00016 + 295 14F+2 -0.00023 0.00017 0.00000 -0.00037 0.00027 + 296 14F-2 0.00000 0.00000 -0.00010 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 298 14F-3 0.00022 -0.00006 0.00000 0.00034 -0.00011 + 299 6 H 1S -0.01192 -0.00754 0.00000 -0.01849 -0.01105 + 300 2S -0.03063 -0.01925 0.00000 -0.04756 -0.02807 + 301 3S -0.02139 -0.01708 0.00000 -0.03211 -0.02364 + 302 4S 0.01374 0.00212 0.00000 0.02135 0.00420 + 303 5S 0.00002 0.00024 0.00000 -0.00005 0.00040 + 304 6PX 0.00000 0.00000 0.00050 0.00000 0.00000 + 305 6PY -0.00052 -0.00060 0.00000 -0.00081 -0.00091 + 306 6PZ -0.00058 0.00006 0.00000 -0.00088 -0.00003 + 307 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 + 308 7PY -0.00181 -0.00169 0.00000 -0.00274 -0.00245 + 309 7PZ -0.00160 -0.00038 0.00000 -0.00243 -0.00069 + 310 8PX 0.00000 0.00000 0.00346 0.00000 0.00000 + 311 8PY 0.00313 -0.00098 0.00000 0.00525 -0.00115 + 312 8PZ 0.00128 0.00224 0.00000 0.00221 0.00321 + 313 9PX 0.00000 0.00000 0.00090 0.00000 0.00000 + 314 9PY 0.00392 -0.00169 0.00000 0.00619 -0.00201 + 315 9PZ 0.00076 0.00255 0.00000 0.00181 0.00335 + 316 10D 0 -0.00001 0.00009 0.00000 -0.00002 0.00012 + 317 10D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 318 10D-1 -0.00022 -0.00007 0.00000 -0.00034 -0.00012 + 319 10D+2 0.00013 0.00014 0.00000 0.00020 0.00020 + 320 10D-2 0.00000 0.00000 0.00014 0.00000 0.00000 + 321 11D 0 -0.00005 0.00006 0.00000 -0.00006 0.00010 + 322 11D+1 0.00000 0.00000 0.00044 0.00000 0.00000 + 323 11D-1 -0.00045 -0.00029 0.00000 -0.00069 -0.00041 + 324 11D+2 0.00041 0.00035 0.00000 0.00061 0.00048 + 325 11D-2 0.00000 0.00000 0.00049 0.00000 0.00000 + 326 12D 0 -0.00080 -0.00003 0.00000 -0.00116 -0.00004 + 327 12D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 328 12D-1 -0.00049 0.00014 0.00000 -0.00074 0.00008 + 329 12D+2 0.00009 0.00072 0.00000 0.00009 0.00096 + 330 12D-2 0.00000 0.00000 0.00019 0.00000 0.00000 + 331 13F 0 0.00005 0.00003 0.00000 0.00008 0.00005 + 332 13F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 333 13F-1 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 + 334 13F+2 0.00011 0.00006 0.00000 0.00017 0.00008 + 335 13F-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00000 + 337 13F-3 0.00009 0.00007 0.00000 0.00014 0.00008 + 338 14F 0 0.00004 -0.00012 0.00000 0.00008 -0.00013 + 339 14F+1 0.00000 0.00000 0.00015 0.00000 0.00000 + 340 14F-1 -0.00021 -0.00009 0.00000 -0.00032 -0.00016 + 341 14F+2 0.00023 0.00017 0.00000 0.00037 0.00027 + 342 14F-2 0.00000 0.00000 0.00010 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 -0.00006 0.00000 0.00000 + 344 14F-3 0.00022 0.00006 0.00000 0.00034 0.00011 + 96 97 98 99 100 + 96 10PX 0.02221 + 97 10PY 0.00000 0.06232 + 98 10PZ 0.00000 0.00000 0.01785 + 99 11PX 0.00152 0.00000 0.00000 0.00010 + 100 11PY 0.00000 0.00037 0.00000 0.00000 0.00001 + 101 11PZ 0.00000 0.00000 0.00114 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00078 0.00000 0.00000 + 103 12D+1 0.00069 0.00000 0.00000 0.00005 0.00000 + 104 12D-1 0.00000 -0.00205 0.00000 0.00000 -0.00001 + 105 12D+2 0.00000 0.00000 0.00055 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00213 0.00000 0.00000 + 108 13D+1 0.00283 0.00000 0.00000 0.00019 0.00000 + 109 13D-1 0.00000 -0.00582 0.00000 0.00000 -0.00002 + 110 13D+2 0.00000 0.00000 0.00162 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00535 0.00000 0.00000 + 113 14D+1 0.00334 0.00000 0.00000 0.00023 0.00000 + 114 14D-1 0.00000 -0.02116 0.00000 0.00000 -0.00011 + 115 14D+2 0.00000 0.00000 0.00496 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00436 0.00000 0.00000 + 118 15D+1 0.00057 0.00000 0.00000 0.00004 0.00000 + 119 15D-1 0.00000 -0.00408 0.00000 0.00000 -0.00007 + 120 15D+2 0.00000 0.00000 0.00243 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00015 0.00000 0.00000 + 123 16F+1 0.00036 0.00000 0.00000 0.00002 0.00000 + 124 16F-1 0.00000 0.00009 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 -0.00021 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 -0.00036 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00076 0.00000 0.00000 + 130 17F+1 0.00104 0.00000 0.00000 0.00007 0.00000 + 131 17F-1 0.00000 0.00127 0.00000 0.00000 0.00001 + 132 17F+2 0.00000 0.00000 -0.00069 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 -0.00013 0.00000 0.00000 -0.00001 0.00000 + 135 17F-3 0.00000 -0.00162 0.00000 0.00000 -0.00001 + 136 18F 0 0.00000 0.00000 0.00006 0.00000 0.00000 + 137 18F+1 0.00038 0.00000 0.00000 0.00003 0.00000 + 138 18F-1 0.00000 -0.00122 0.00000 0.00000 -0.00001 + 139 18F+2 0.00000 0.00000 -0.00056 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 -0.00009 0.00000 0.00000 -0.00001 0.00000 + 142 18F-3 0.00000 -0.00296 0.00000 0.00000 -0.00001 + 143 19G 0 0.00000 0.00000 0.00031 0.00000 0.00000 + 144 19G+1 0.00020 0.00000 0.00000 0.00001 0.00000 + 145 19G-1 0.00000 0.00055 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00014 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00026 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00031 0.00000 0.00000 + 153 20G+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 154 20G-1 0.00000 0.00039 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00016 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00006 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.00008 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00001 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00543 -0.00173 0.00000 0.00005 + 162 2S 0.00000 -0.01432 -0.00453 0.00000 0.00014 + 163 3S 0.00000 -0.00255 -0.00469 0.00000 0.00015 + 164 4S 0.00000 0.00648 -0.00021 0.00000 -0.00006 + 165 5S 0.00000 -0.00052 -0.00001 0.00000 0.00000 + 166 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 167 6PY 0.00000 0.00024 0.00012 0.00000 0.00000 + 168 6PZ 0.00000 0.00018 -0.00011 0.00000 0.00000 + 169 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 170 7PY 0.00000 0.00043 0.00039 0.00000 -0.00001 + 171 7PZ 0.00000 0.00035 -0.00004 0.00000 -0.00001 + 172 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 173 8PY 0.00000 -0.00405 0.00048 0.00000 -0.00001 + 174 8PZ 0.00000 -0.00210 -0.00021 0.00000 -0.00001 + 175 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 176 9PY 0.00000 -0.00246 0.00064 0.00000 0.00001 + 177 9PZ 0.00000 -0.00458 -0.00111 0.00000 -0.00003 + 178 10D 0 0.00000 0.00001 0.00004 0.00000 0.00000 + 179 10D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.00008 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00006 0.00003 0.00000 0.00000 + 182 10D-2 -0.00008 0.00000 0.00000 -0.00001 0.00000 + 183 11D 0 0.00000 0.00006 -0.00003 0.00000 0.00000 + 184 11D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 185 11D-1 0.00000 -0.00017 -0.00008 0.00000 0.00000 + 186 11D+2 0.00000 -0.00001 0.00009 0.00000 0.00000 + 187 11D-2 -0.00029 0.00000 0.00000 -0.00002 0.00000 + 188 12D 0 0.00000 0.00014 -0.00002 0.00000 0.00001 + 189 12D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 190 12D-1 0.00000 -0.00007 0.00026 0.00000 0.00000 + 191 12D+2 0.00000 -0.00033 0.00028 0.00000 0.00000 + 192 12D-2 -0.00011 0.00000 0.00000 -0.00001 0.00000 + 193 13F 0 0.00000 -0.00003 -0.00001 0.00000 0.00000 + 194 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00002 0.00000 0.00000 + 196 13F+2 0.00000 -0.00005 -0.00002 0.00000 0.00000 + 197 13F-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 200 14F 0 0.00000 -0.00015 0.00006 0.00000 0.00000 + 201 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 202 14F-1 0.00000 0.00010 -0.00006 0.00000 0.00000 + 203 14F+2 0.00000 -0.00013 -0.00001 0.00000 0.00000 + 204 14F-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.00011 0.00002 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00543 -0.00173 0.00000 -0.00005 + 208 2S 0.00000 0.01432 -0.00453 0.00000 -0.00014 + 209 3S 0.00000 0.00255 -0.00469 0.00000 -0.00015 + 210 4S 0.00000 -0.00648 -0.00021 0.00000 0.00006 + 211 5S 0.00000 0.00052 -0.00001 0.00000 0.00000 + 212 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 213 6PY 0.00000 0.00024 -0.00012 0.00000 0.00000 + 214 6PZ 0.00000 -0.00018 -0.00011 0.00000 0.00000 + 215 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 216 7PY 0.00000 0.00043 -0.00039 0.00000 -0.00001 + 217 7PZ 0.00000 -0.00035 -0.00004 0.00000 0.00001 + 218 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 219 8PY 0.00000 -0.00405 -0.00048 0.00000 -0.00001 + 220 8PZ 0.00000 0.00210 -0.00021 0.00000 0.00001 + 221 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 222 9PY 0.00000 -0.00246 -0.00064 0.00000 0.00001 + 223 9PZ 0.00000 0.00458 -0.00111 0.00000 0.00003 + 224 10D 0 0.00000 -0.00001 0.00004 0.00000 0.00000 + 225 10D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.00008 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 -0.00006 0.00003 0.00000 0.00000 + 228 10D-2 0.00008 0.00000 0.00000 0.00001 0.00000 + 229 11D 0 0.00000 -0.00006 -0.00003 0.00000 0.00000 + 230 11D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 231 11D-1 0.00000 -0.00017 0.00008 0.00000 0.00000 + 232 11D+2 0.00000 0.00001 0.00009 0.00000 0.00000 + 233 11D-2 0.00029 0.00000 0.00000 0.00002 0.00000 + 234 12D 0 0.00000 -0.00014 -0.00002 0.00000 -0.00001 + 235 12D+1 -0.00026 0.00000 0.00000 -0.00002 0.00000 + 236 12D-1 0.00000 -0.00007 -0.00026 0.00000 0.00000 + 237 12D+2 0.00000 0.00033 0.00028 0.00000 0.00000 + 238 12D-2 0.00011 0.00000 0.00000 0.00001 0.00000 + 239 13F 0 0.00000 0.00003 -0.00001 0.00000 0.00000 + 240 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00001 -0.00002 0.00000 0.00000 + 242 13F+2 0.00000 0.00005 -0.00002 0.00000 0.00000 + 243 13F-2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 -0.00003 0.00003 0.00000 0.00000 + 246 14F 0 0.00000 0.00015 0.00006 0.00000 0.00000 + 247 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 248 14F-1 0.00000 0.00010 0.00006 0.00000 0.00000 + 249 14F+2 0.00000 0.00013 -0.00001 0.00000 0.00000 + 250 14F-2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00011 -0.00002 0.00000 0.00000 + 253 5 H 1S 0.00000 0.01349 -0.00502 0.00000 0.00010 + 254 2S 0.00000 0.03477 -0.01275 0.00000 0.00026 + 255 3S 0.00000 0.02167 -0.01069 0.00000 0.00021 + 256 4S 0.00000 -0.01562 0.00190 0.00000 -0.00011 + 257 5S 0.00000 0.00016 0.00017 0.00000 0.00000 + 258 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 259 6PY 0.00000 -0.00059 0.00041 0.00000 0.00000 + 260 6PZ 0.00000 0.00062 0.00000 0.00000 0.00001 + 261 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 262 7PY 0.00000 -0.00191 0.00110 0.00000 -0.00002 + 263 7PZ 0.00000 0.00168 -0.00030 0.00000 0.00002 + 264 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 265 8PY 0.00000 0.00447 0.00055 0.00000 0.00001 + 266 8PZ 0.00000 -0.00198 0.00134 0.00000 0.00000 + 267 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 268 9PY 0.00000 0.00468 0.00090 0.00000 0.00003 + 269 9PZ 0.00000 -0.00235 0.00162 0.00000 0.00001 + 270 10D 0 0.00000 0.00001 0.00005 0.00000 0.00000 + 271 10D+1 0.00006 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 -0.00024 0.00005 0.00000 0.00000 + 273 10D+2 0.00000 -0.00014 0.00009 0.00000 0.00000 + 274 10D-2 -0.00008 0.00000 0.00000 -0.00001 0.00000 + 275 11D 0 0.00000 0.00003 0.00004 0.00000 0.00000 + 276 11D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 277 11D-1 0.00000 -0.00049 0.00019 0.00000 0.00000 + 278 11D+2 0.00000 -0.00040 0.00022 0.00000 0.00000 + 279 11D-2 -0.00029 0.00000 0.00000 -0.00002 0.00000 + 280 12D 0 0.00000 0.00072 -0.00002 0.00000 0.00001 + 281 12D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 282 12D-1 0.00000 -0.00050 -0.00009 0.00000 0.00000 + 283 12D+2 0.00000 0.00002 0.00046 0.00000 0.00000 + 284 12D-2 -0.00011 0.00000 0.00000 -0.00001 0.00000 + 285 13F 0 0.00000 -0.00006 0.00002 0.00000 0.00000 + 286 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 -0.00002 0.00002 0.00000 0.00000 + 288 13F+2 0.00000 -0.00012 0.00004 0.00000 0.00000 + 289 13F-2 -0.00004 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00010 -0.00004 0.00000 0.00000 + 292 14F 0 0.00000 -0.00009 -0.00006 0.00000 0.00000 + 293 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 294 14F-1 0.00000 -0.00024 0.00005 0.00000 0.00000 + 295 14F+2 0.00000 -0.00027 0.00012 0.00000 0.00000 + 296 14F-2 -0.00006 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00025 -0.00004 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.01349 -0.00502 0.00000 -0.00010 + 300 2S 0.00000 -0.03477 -0.01275 0.00000 -0.00026 + 301 3S 0.00000 -0.02167 -0.01069 0.00000 -0.00021 + 302 4S 0.00000 0.01562 0.00190 0.00000 0.00011 + 303 5S 0.00000 -0.00016 0.00017 0.00000 0.00000 + 304 6PX 0.00029 0.00000 0.00000 0.00002 0.00000 + 305 6PY 0.00000 -0.00059 -0.00041 0.00000 0.00000 + 306 6PZ 0.00000 -0.00062 0.00000 0.00000 -0.00001 + 307 7PX 0.00089 0.00000 0.00000 0.00006 0.00000 + 308 7PY 0.00000 -0.00191 -0.00110 0.00000 -0.00002 + 309 7PZ 0.00000 -0.00168 -0.00030 0.00000 -0.00002 + 310 8PX 0.00202 0.00000 0.00000 0.00014 0.00000 + 311 8PY 0.00000 0.00447 -0.00055 0.00000 0.00001 + 312 8PZ 0.00000 0.00198 0.00134 0.00000 0.00000 + 313 9PX 0.00053 0.00000 0.00000 0.00004 0.00000 + 314 9PY 0.00000 0.00468 -0.00090 0.00000 0.00003 + 315 9PZ 0.00000 0.00235 0.00162 0.00000 -0.00001 + 316 10D 0 0.00000 -0.00001 0.00005 0.00000 0.00000 + 317 10D+1 0.00006 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 -0.00024 -0.00005 0.00000 0.00000 + 319 10D+2 0.00000 0.00014 0.00009 0.00000 0.00000 + 320 10D-2 0.00008 0.00000 0.00000 0.00001 0.00000 + 321 11D 0 0.00000 -0.00003 0.00004 0.00000 0.00000 + 322 11D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 323 11D-1 0.00000 -0.00049 -0.00019 0.00000 0.00000 + 324 11D+2 0.00000 0.00040 0.00022 0.00000 0.00000 + 325 11D-2 0.00029 0.00000 0.00000 0.00002 0.00000 + 326 12D 0 0.00000 -0.00072 -0.00002 0.00000 -0.00001 + 327 12D+1 0.00026 0.00000 0.00000 0.00002 0.00000 + 328 12D-1 0.00000 -0.00050 0.00009 0.00000 0.00000 + 329 12D+2 0.00000 -0.00002 0.00046 0.00000 0.00000 + 330 12D-2 0.00011 0.00000 0.00000 0.00001 0.00000 + 331 13F 0 0.00000 0.00006 0.00002 0.00000 0.00000 + 332 13F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00002 -0.00002 0.00000 0.00000 + 334 13F+2 0.00000 0.00012 0.00004 0.00000 0.00000 + 335 13F-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 -0.00005 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00010 0.00004 0.00000 0.00000 + 338 14F 0 0.00000 0.00009 -0.00006 0.00000 0.00000 + 339 14F+1 0.00009 0.00000 0.00000 0.00001 0.00000 + 340 14F-1 0.00000 -0.00024 -0.00005 0.00000 0.00000 + 341 14F+2 0.00000 0.00027 0.00012 0.00000 0.00000 + 342 14F-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00025 0.00004 0.00000 0.00000 + 101 102 103 104 105 + 101 11PZ 0.00008 + 102 12D 0 0.00006 0.00005 + 103 12D+1 0.00000 0.00000 0.00002 + 104 12D-1 0.00000 0.00000 0.00000 0.00007 + 105 12D+2 0.00003 0.00001 0.00000 0.00000 0.00002 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00016 0.00015 0.00000 0.00000 0.00004 + 108 13D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00020 0.00000 + 110 13D+2 0.00008 0.00003 0.00000 0.00000 0.00008 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00033 0.00030 0.00000 0.00000 0.00016 + 113 14D+1 0.00000 0.00000 0.00010 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00071 0.00000 + 115 14D+2 0.00023 0.00012 0.00000 0.00000 0.00023 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00029 0.00021 0.00000 0.00000 0.00013 + 118 15D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 120 15D+2 0.00013 0.00008 0.00000 0.00000 0.00010 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00002 0.00002 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 -0.00001 0.00000 0.00000 0.00000 -0.00001 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 129 17F 0 0.00007 0.00007 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00004 0.00000 + 132 17F+2 -0.00003 -0.00001 0.00000 0.00000 -0.00003 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00005 0.00000 + 136 18F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00003 0.00000 + 139 18F+2 -0.00005 -0.00001 0.00000 0.00000 -0.00001 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00010 0.00000 + 143 19G 0 0.00002 0.00002 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 146 19G+2 0.00001 0.00001 0.00000 0.00000 0.00001 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00002 0.00002 0.00000 0.00000 0.00001 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 155 20G+2 0.00001 0.00001 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00018 -0.00004 0.00000 0.00026 -0.00001 + 162 2S -0.00046 -0.00011 0.00000 0.00068 -0.00002 + 163 3S -0.00046 -0.00021 0.00000 0.00024 -0.00002 + 164 4S 0.00000 -0.00009 0.00000 -0.00031 -0.00001 + 165 5S 0.00000 0.00000 0.00000 0.00002 0.00000 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00000 -0.00001 0.00000 + 168 6PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 + 169 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 170 7PY 0.00004 0.00001 0.00000 -0.00003 0.00000 + 171 7PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 172 8PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 173 8PY 0.00004 0.00003 0.00000 0.00015 0.00001 + 174 8PZ -0.00004 -0.00003 0.00000 0.00008 0.00002 + 175 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 176 9PY 0.00006 0.00005 0.00000 0.00011 0.00000 + 177 9PZ -0.00009 -0.00004 0.00000 0.00015 -0.00002 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 185 11D-1 -0.00001 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00001 0.00001 0.00000 0.00001 0.00001 + 191 12D+2 0.00002 0.00001 0.00000 0.00001 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00018 -0.00004 0.00000 -0.00026 -0.00001 + 208 2S -0.00046 -0.00011 0.00000 -0.00068 -0.00002 + 209 3S -0.00046 -0.00021 0.00000 -0.00024 -0.00002 + 210 4S 0.00000 -0.00009 0.00000 0.00031 -0.00001 + 211 5S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY -0.00001 0.00000 0.00000 -0.00001 0.00000 + 214 6PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 + 215 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 216 7PY -0.00004 -0.00001 0.00000 -0.00003 0.00000 + 217 7PZ 0.00000 -0.00001 0.00000 0.00002 0.00000 + 218 8PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 219 8PY -0.00004 -0.00003 0.00000 0.00015 -0.00001 + 220 8PZ -0.00004 -0.00003 0.00000 -0.00008 0.00002 + 221 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 222 9PY -0.00006 -0.00005 0.00000 0.00011 0.00000 + 223 9PZ -0.00009 -0.00004 0.00000 -0.00015 -0.00002 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 232 11D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 -0.00001 -0.00001 0.00000 0.00001 -0.00001 + 237 12D+2 0.00002 0.00001 0.00000 -0.00001 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00025 -0.00011 0.00000 -0.00042 -0.00023 + 254 2S -0.00063 -0.00028 0.00000 -0.00110 -0.00058 + 255 3S -0.00058 -0.00034 0.00000 -0.00063 -0.00043 + 256 4S 0.00005 -0.00004 0.00000 0.00049 0.00014 + 257 5S 0.00001 0.00000 0.00000 -0.00001 0.00001 + 258 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 259 6PY 0.00002 0.00001 0.00000 0.00002 0.00002 + 260 6PZ 0.00000 0.00001 0.00000 -0.00002 -0.00001 + 261 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 262 7PY 0.00006 0.00003 0.00000 0.00006 0.00005 + 263 7PZ -0.00001 0.00000 0.00000 -0.00005 -0.00002 + 264 8PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 265 8PY 0.00004 0.00003 0.00000 -0.00016 0.00001 + 266 8PZ 0.00007 0.00005 0.00000 0.00007 0.00006 + 267 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 268 9PY 0.00006 0.00006 0.00000 -0.00015 0.00002 + 269 9PZ 0.00010 0.00005 0.00000 0.00010 0.00006 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 277 11D-1 0.00001 0.00001 0.00000 0.00002 0.00001 + 278 11D+2 0.00001 0.00001 0.00000 0.00001 0.00001 + 279 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 281 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 282 12D-1 -0.00001 -0.00001 0.00000 0.00001 0.00000 + 283 12D+2 0.00003 0.00001 0.00000 0.00000 0.00002 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00001 0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 299 6 H 1S -0.00025 -0.00011 0.00000 0.00042 -0.00023 + 300 2S -0.00063 -0.00028 0.00000 0.00110 -0.00058 + 301 3S -0.00058 -0.00034 0.00000 0.00063 -0.00043 + 302 4S 0.00005 -0.00004 0.00000 -0.00049 0.00014 + 303 5S 0.00001 0.00000 0.00000 0.00001 0.00001 + 304 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 305 6PY -0.00002 -0.00001 0.00000 0.00002 -0.00002 + 306 6PZ 0.00000 0.00001 0.00000 0.00002 -0.00001 + 307 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 308 7PY -0.00006 -0.00003 0.00000 0.00006 -0.00005 + 309 7PZ -0.00001 0.00000 0.00000 0.00005 -0.00002 + 310 8PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 311 8PY -0.00004 -0.00003 0.00000 -0.00016 -0.00001 + 312 8PZ 0.00007 0.00005 0.00000 -0.00007 0.00006 + 313 9PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 314 9PY -0.00006 -0.00006 0.00000 -0.00015 -0.00002 + 315 9PZ 0.00010 0.00005 0.00000 -0.00010 0.00006 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 323 11D-1 -0.00001 -0.00001 0.00000 0.00002 -0.00001 + 324 11D+2 0.00001 0.00001 0.00000 -0.00001 0.00001 + 325 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 0.00001 0.00001 0.00000 0.00001 0.00000 + 329 12D+2 0.00003 0.00001 0.00000 0.00000 0.00002 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 106 107 108 109 110 + 106 12D-2 0.00000 + 107 13D 0 0.00000 0.00042 + 108 13D+1 0.00000 0.00000 0.00036 + 109 13D-1 0.00000 0.00000 0.00000 0.00057 + 110 13D+2 0.00000 0.00008 0.00000 0.00000 0.00026 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00083 0.00000 0.00000 0.00046 + 113 14D+1 0.00000 0.00000 0.00043 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00203 0.00000 + 115 14D+2 0.00000 0.00032 0.00000 0.00000 0.00078 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00057 0.00000 0.00000 0.00036 + 118 15D+1 0.00000 0.00000 0.00007 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00022 0.00000 + 120 15D+2 0.00000 0.00022 0.00000 0.00000 0.00032 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00005 0.00000 0.00000 -0.00002 + 123 16F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00004 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 129 17F 0 0.00000 0.00020 0.00000 0.00000 -0.00002 + 130 17F+1 0.00000 0.00000 0.00013 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00011 0.00000 + 132 17F+2 0.00000 -0.00003 0.00000 0.00000 -0.00011 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00015 0.00000 + 136 18F 0 0.00000 0.00010 0.00000 0.00000 -0.00003 + 137 18F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 139 18F+2 0.00000 -0.00002 0.00000 0.00000 -0.00002 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00029 0.00000 + 143 19G 0 0.00000 0.00004 0.00000 0.00000 0.00002 + 144 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 146 19G+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00005 0.00000 0.00000 0.00002 + 153 20G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 155 20G+2 0.00000 0.00002 0.00000 0.00000 0.00002 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00008 0.00000 0.00078 -0.00001 + 162 2S 0.00000 -0.00025 0.00000 0.00205 -0.00003 + 163 3S 0.00000 -0.00057 0.00000 0.00078 0.00002 + 164 4S 0.00000 -0.00027 0.00000 -0.00092 0.00001 + 165 5S 0.00000 -0.00001 0.00000 0.00004 -0.00001 + 166 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 168 6PZ 0.00000 -0.00003 0.00000 -0.00003 -0.00001 + 169 7PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 170 7PY 0.00000 0.00003 0.00000 -0.00008 0.00000 + 171 7PZ 0.00000 -0.00003 0.00000 -0.00007 -0.00001 + 172 8PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 173 8PY 0.00000 0.00008 0.00000 0.00043 0.00001 + 174 8PZ 0.00000 -0.00007 0.00000 0.00022 0.00008 + 175 9PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 176 9PY 0.00000 0.00015 0.00000 0.00032 -0.00001 + 177 9PZ 0.00000 -0.00011 0.00000 0.00042 -0.00006 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 182 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 184 11D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 185 11D-1 0.00000 -0.00001 0.00000 0.00003 0.00000 + 186 11D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 187 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 189 12D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 190 12D-1 0.00000 0.00003 0.00000 0.00002 0.00003 + 191 12D+2 0.00000 0.00003 0.00000 0.00003 0.00001 + 192 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 197 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 200 14F 0 0.00000 0.00001 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 203 14F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 204 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00001 0.00000 0.00001 0.00000 + 207 4 H 1S 0.00000 -0.00008 0.00000 -0.00078 -0.00001 + 208 2S 0.00000 -0.00025 0.00000 -0.00205 -0.00003 + 209 3S 0.00000 -0.00057 0.00000 -0.00078 0.00002 + 210 4S 0.00000 -0.00027 0.00000 0.00092 0.00001 + 211 5S 0.00000 -0.00001 0.00000 -0.00004 -0.00001 + 212 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 214 6PZ 0.00000 -0.00003 0.00000 0.00003 -0.00001 + 215 7PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 216 7PY 0.00000 -0.00003 0.00000 -0.00008 0.00000 + 217 7PZ 0.00000 -0.00003 0.00000 0.00007 -0.00001 + 218 8PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 219 8PY 0.00000 -0.00008 0.00000 0.00043 -0.00001 + 220 8PZ 0.00000 -0.00007 0.00000 -0.00022 0.00008 + 221 9PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 222 9PY 0.00000 -0.00015 0.00000 0.00032 0.00001 + 223 9PZ 0.00000 -0.00011 0.00000 -0.00042 -0.00006 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 228 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 230 11D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 231 11D-1 0.00000 0.00001 0.00000 0.00003 0.00000 + 232 11D+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 233 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 236 12D-1 0.00000 -0.00003 0.00000 0.00002 -0.00003 + 237 12D+2 0.00000 0.00003 0.00000 -0.00003 0.00001 + 238 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 243 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 246 14F 0 0.00000 0.00001 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00001 + 249 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 250 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00001 0.00000 0.00001 0.00000 + 253 5 H 1S 0.00000 -0.00028 0.00000 -0.00119 -0.00077 + 254 2S 0.00000 -0.00074 0.00000 -0.00308 -0.00193 + 255 3S 0.00000 -0.00092 0.00000 -0.00175 -0.00138 + 256 4S 0.00000 -0.00014 0.00000 0.00139 0.00050 + 257 5S 0.00000 0.00000 0.00000 -0.00003 0.00003 + 258 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 259 6PY 0.00000 0.00002 0.00000 0.00005 0.00007 + 260 6PZ 0.00000 0.00002 0.00000 -0.00005 -0.00002 + 261 7PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 262 7PY 0.00000 0.00007 0.00000 0.00016 0.00016 + 263 7PZ 0.00000 0.00001 0.00000 -0.00014 -0.00007 + 264 8PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 265 8PY 0.00000 0.00009 0.00000 -0.00046 0.00003 + 266 8PZ 0.00000 0.00014 0.00000 0.00021 0.00018 + 267 9PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 268 9PY 0.00000 0.00016 0.00000 -0.00043 0.00005 + 269 9PZ 0.00000 0.00014 0.00000 0.00031 0.00018 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00002 0.00001 + 273 10D+2 0.00000 0.00001 0.00000 0.00001 0.00001 + 274 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 276 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 277 11D-1 0.00000 0.00001 0.00000 0.00004 0.00003 + 278 11D+2 0.00000 0.00002 0.00000 0.00003 0.00003 + 279 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 + 281 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 282 12D-1 0.00000 -0.00002 0.00000 0.00004 0.00001 + 283 12D+2 0.00000 0.00004 0.00000 -0.00001 0.00005 + 284 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 289 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 292 14F 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00002 0.00001 + 295 14F+2 0.00000 0.00000 0.00000 0.00002 0.00002 + 296 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 299 6 H 1S 0.00000 -0.00028 0.00000 0.00119 -0.00077 + 300 2S 0.00000 -0.00074 0.00000 0.00308 -0.00193 + 301 3S 0.00000 -0.00092 0.00000 0.00175 -0.00138 + 302 4S 0.00000 -0.00014 0.00000 -0.00139 0.00050 + 303 5S 0.00000 0.00000 0.00000 0.00003 0.00003 + 304 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 305 6PY 0.00000 -0.00002 0.00000 0.00005 -0.00007 + 306 6PZ 0.00000 0.00002 0.00000 0.00005 -0.00002 + 307 7PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 308 7PY 0.00000 -0.00007 0.00000 0.00016 -0.00016 + 309 7PZ 0.00000 0.00001 0.00000 0.00014 -0.00007 + 310 8PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 311 8PY 0.00000 -0.00009 0.00000 -0.00046 -0.00003 + 312 8PZ 0.00000 0.00014 0.00000 -0.00021 0.00018 + 313 9PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 314 9PY 0.00000 -0.00016 0.00000 -0.00043 -0.00005 + 315 9PZ 0.00000 0.00014 0.00000 -0.00031 0.00018 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00002 -0.00001 + 319 10D+2 0.00000 0.00001 0.00000 -0.00001 0.00001 + 320 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 322 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 323 11D-1 0.00000 -0.00001 0.00000 0.00004 -0.00003 + 324 11D+2 0.00000 0.00002 0.00000 -0.00003 0.00003 + 325 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 327 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 328 12D-1 0.00000 0.00002 0.00000 0.00004 -0.00001 + 329 12D+2 0.00000 0.00004 0.00000 0.00001 0.00005 + 330 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 335 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 338 14F 0 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00002 -0.00001 + 341 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00002 + 342 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00002 0.00001 + 111 112 113 114 115 + 111 13D-2 0.00000 + 112 14D 0 0.00000 0.00228 + 113 14D+1 0.00000 0.00000 0.00050 + 114 14D-1 0.00000 0.00000 0.00000 0.00729 + 115 14D+2 0.00000 0.00167 0.00000 0.00000 0.00243 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00136 0.00000 0.00000 0.00112 + 118 15D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00108 0.00000 + 120 15D+2 0.00000 0.00087 0.00000 0.00000 0.00104 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00007 0.00000 0.00000 -0.00003 + 123 16F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 125 16F+2 0.00000 -0.00006 0.00000 0.00000 -0.00011 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00012 0.00000 + 129 17F 0 0.00000 0.00032 0.00000 0.00000 -0.00001 + 130 17F+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00042 0.00000 + 132 17F+2 0.00000 -0.00017 0.00000 0.00000 -0.00032 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00054 0.00000 + 136 18F 0 0.00000 0.00028 0.00000 0.00000 0.00002 + 137 18F+1 0.00000 0.00000 0.00006 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00038 0.00000 + 139 18F+2 0.00000 0.00015 0.00000 0.00000 0.00006 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00104 0.00000 + 143 19G 0 0.00000 0.00009 0.00000 0.00000 0.00007 + 144 19G+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00018 0.00000 + 146 19G+2 0.00000 0.00004 0.00000 0.00000 0.00005 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00009 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00012 0.00000 0.00000 0.00007 + 153 20G+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00012 0.00000 + 155 20G+2 0.00000 0.00005 0.00000 0.00000 0.00005 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 -0.00001 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00058 0.00000 0.00236 0.00039 + 162 2S 0.00000 0.00136 0.00000 0.00618 0.00097 + 163 3S 0.00000 0.00030 0.00000 0.00187 0.00070 + 164 4S 0.00000 -0.00095 0.00000 -0.00279 -0.00033 + 165 5S 0.00000 -0.00006 0.00000 0.00017 -0.00005 + 166 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 167 6PY 0.00000 -0.00007 0.00000 -0.00010 -0.00004 + 168 6PZ 0.00000 -0.00008 0.00000 -0.00009 -0.00004 + 169 7PX 0.00000 0.00000 0.00013 0.00000 0.00000 + 170 7PY 0.00000 -0.00010 0.00000 -0.00023 -0.00010 + 171 7PZ 0.00000 -0.00012 0.00000 -0.00019 -0.00007 + 172 8PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 173 8PY 0.00000 0.00014 0.00000 0.00148 0.00004 + 174 8PZ 0.00000 0.00015 0.00000 0.00075 0.00032 + 175 9PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 176 9PY 0.00000 0.00020 0.00000 0.00100 -0.00002 + 177 9PZ 0.00000 -0.00011 0.00000 0.00154 -0.00011 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 180 10D-1 0.00000 0.00002 0.00000 0.00004 0.00001 + 181 10D+2 0.00000 -0.00001 0.00000 -0.00003 -0.00001 + 182 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 183 11D 0 0.00000 -0.00002 0.00000 -0.00002 -0.00003 + 184 11D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 185 11D-1 0.00000 0.00001 0.00000 0.00008 0.00001 + 186 11D+2 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 187 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 189 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 190 12D-1 0.00000 0.00009 0.00000 0.00005 0.00011 + 191 12D+2 0.00000 0.00002 0.00000 0.00010 0.00001 + 192 12D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00000 0.00000 0.00001 + 196 13F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 197 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 200 14F 0 0.00000 0.00002 0.00000 0.00005 0.00001 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 -0.00003 0.00000 -0.00004 -0.00005 + 203 14F+2 0.00000 0.00003 0.00000 0.00005 0.00002 + 204 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 206 14F-3 0.00000 0.00002 0.00000 0.00004 0.00002 + 207 4 H 1S 0.00000 0.00058 0.00000 -0.00236 0.00039 + 208 2S 0.00000 0.00136 0.00000 -0.00618 0.00097 + 209 3S 0.00000 0.00030 0.00000 -0.00187 0.00070 + 210 4S 0.00000 -0.00095 0.00000 0.00279 -0.00033 + 211 5S 0.00000 -0.00006 0.00000 -0.00017 -0.00005 + 212 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 213 6PY 0.00000 0.00007 0.00000 -0.00010 0.00004 + 214 6PZ 0.00000 -0.00008 0.00000 0.00009 -0.00004 + 215 7PX 0.00000 0.00000 0.00013 0.00000 0.00000 + 216 7PY 0.00000 0.00010 0.00000 -0.00023 0.00010 + 217 7PZ 0.00000 -0.00012 0.00000 0.00019 -0.00007 + 218 8PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 219 8PY 0.00000 -0.00014 0.00000 0.00148 -0.00004 + 220 8PZ 0.00000 0.00015 0.00000 -0.00075 0.00032 + 221 9PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 222 9PY 0.00000 -0.00020 0.00000 0.00100 0.00002 + 223 9PZ 0.00000 -0.00011 0.00000 -0.00154 -0.00011 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 0.00000 -0.00002 0.00000 0.00004 -0.00001 + 227 10D+2 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 228 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 229 11D 0 0.00000 -0.00002 0.00000 0.00002 -0.00003 + 230 11D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 231 11D-1 0.00000 -0.00001 0.00000 0.00008 -0.00001 + 232 11D+2 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 233 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00001 -0.00001 + 235 12D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 + 236 12D-1 0.00000 -0.00009 0.00000 0.00005 -0.00011 + 237 12D+2 0.00000 0.00002 0.00000 -0.00010 0.00001 + 238 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 242 13F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 + 243 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 -0.00005 0.00001 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00003 0.00000 -0.00004 0.00005 + 249 14F+2 0.00000 0.00003 0.00000 -0.00005 0.00002 + 250 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 252 14F-3 0.00000 -0.00002 0.00000 0.00004 -0.00002 + 253 5 H 1S 0.00000 -0.00144 0.00000 -0.00446 -0.00231 + 254 2S 0.00000 -0.00368 0.00000 -0.01150 -0.00579 + 255 3S 0.00000 -0.00338 0.00000 -0.00685 -0.00423 + 256 4S 0.00000 0.00035 0.00000 0.00517 0.00142 + 257 5S 0.00000 0.00006 0.00000 -0.00008 0.00011 + 258 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 259 6PY 0.00000 0.00011 0.00000 0.00020 0.00020 + 260 6PZ 0.00000 0.00001 0.00000 -0.00020 -0.00006 + 261 7PX 0.00000 0.00000 0.00013 0.00000 0.00000 + 262 7PY 0.00000 0.00033 0.00000 0.00061 0.00049 + 263 7PZ 0.00000 -0.00008 0.00000 -0.00054 -0.00020 + 264 8PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 265 8PY 0.00000 0.00018 0.00000 -0.00159 0.00010 + 266 8PZ 0.00000 0.00054 0.00000 0.00072 0.00061 + 267 9PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 268 9PY 0.00000 0.00036 0.00000 -0.00157 0.00019 + 269 9PZ 0.00000 0.00042 0.00000 0.00096 0.00053 + 270 10D 0 0.00000 0.00002 0.00000 0.00000 0.00002 + 271 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 272 10D-1 0.00000 0.00001 0.00000 0.00008 0.00003 + 273 10D+2 0.00000 0.00003 0.00000 0.00005 0.00004 + 274 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 275 11D 0 0.00000 0.00002 0.00000 -0.00001 0.00002 + 276 11D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 277 11D-1 0.00000 0.00006 0.00000 0.00016 0.00008 + 278 11D+2 0.00000 0.00007 0.00000 0.00012 0.00009 + 279 11D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00022 -0.00001 + 281 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 282 12D-1 0.00000 0.00001 0.00000 0.00016 0.00004 + 283 12D+2 0.00000 0.00013 0.00000 -0.00002 0.00016 + 284 12D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 285 13F 0 0.00000 0.00001 0.00000 0.00002 0.00001 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 0.00000 0.00001 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00004 0.00001 + 289 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 -0.00003 -0.00001 + 292 14F 0 0.00000 -0.00002 0.00000 0.00003 -0.00001 + 293 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 294 14F-1 0.00000 0.00004 0.00000 0.00008 0.00004 + 295 14F+2 0.00000 0.00004 0.00000 0.00009 0.00007 + 296 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00000 -0.00008 -0.00003 + 299 6 H 1S 0.00000 -0.00144 0.00000 0.00446 -0.00231 + 300 2S 0.00000 -0.00368 0.00000 0.01150 -0.00579 + 301 3S 0.00000 -0.00338 0.00000 0.00685 -0.00423 + 302 4S 0.00000 0.00035 0.00000 -0.00517 0.00142 + 303 5S 0.00000 0.00006 0.00000 0.00008 0.00011 + 304 6PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 305 6PY 0.00000 -0.00011 0.00000 0.00020 -0.00020 + 306 6PZ 0.00000 0.00001 0.00000 0.00020 -0.00006 + 307 7PX 0.00000 0.00000 0.00013 0.00000 0.00000 + 308 7PY 0.00000 -0.00033 0.00000 0.00061 -0.00049 + 309 7PZ 0.00000 -0.00008 0.00000 0.00054 -0.00020 + 310 8PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 311 8PY 0.00000 -0.00018 0.00000 -0.00159 -0.00010 + 312 8PZ 0.00000 0.00054 0.00000 -0.00072 0.00061 + 313 9PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 314 9PY 0.00000 -0.00036 0.00000 -0.00157 -0.00019 + 315 9PZ 0.00000 0.00042 0.00000 -0.00096 0.00053 + 316 10D 0 0.00000 0.00002 0.00000 0.00000 0.00002 + 317 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 318 10D-1 0.00000 -0.00001 0.00000 0.00008 -0.00003 + 319 10D+2 0.00000 0.00003 0.00000 -0.00005 0.00004 + 320 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 321 11D 0 0.00000 0.00002 0.00000 0.00001 0.00002 + 322 11D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 323 11D-1 0.00000 -0.00006 0.00000 0.00016 -0.00008 + 324 11D+2 0.00000 0.00007 0.00000 -0.00012 0.00009 + 325 11D-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00022 -0.00001 + 327 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 328 12D-1 0.00000 -0.00001 0.00000 0.00016 -0.00004 + 329 12D+2 0.00000 0.00013 0.00000 0.00002 0.00016 + 330 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 331 13F 0 0.00000 0.00001 0.00000 -0.00002 0.00001 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00001 0.00000 0.00001 0.00000 + 334 13F+2 0.00000 0.00001 0.00000 -0.00004 0.00001 + 335 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 337 13F-3 0.00000 0.00001 0.00000 -0.00003 0.00001 + 338 14F 0 0.00000 -0.00002 0.00000 -0.00003 -0.00001 + 339 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 340 14F-1 0.00000 -0.00004 0.00000 0.00008 -0.00004 + 341 14F+2 0.00000 0.00004 0.00000 -0.00009 0.00007 + 342 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 344 14F-3 0.00000 0.00001 0.00000 -0.00008 0.00003 + 116 117 118 119 120 + 116 14D-2 0.00000 + 117 15D 0 0.00000 0.00108 + 118 15D+1 0.00000 0.00000 0.00001 + 119 15D-1 0.00000 0.00000 0.00000 0.00117 + 120 15D+2 0.00000 0.00057 0.00000 0.00000 0.00047 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00005 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 125 16F+2 0.00000 -0.00004 0.00000 0.00000 -0.00005 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 129 17F 0 0.00000 0.00022 0.00000 0.00000 0.00004 + 130 17F+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 -0.00013 0.00000 + 132 17F+2 0.00000 -0.00015 0.00000 0.00000 -0.00013 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00012 0.00000 + 136 18F 0 0.00000 0.00004 0.00000 0.00000 0.00004 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00019 0.00000 + 139 18F+2 0.00000 -0.00013 0.00000 0.00000 0.00003 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00010 0.00000 + 143 19G 0 0.00000 0.00008 0.00000 0.00000 0.00004 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 146 19G+2 0.00000 0.00003 0.00000 0.00000 0.00002 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00008 0.00000 0.00000 0.00004 + 153 20G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 -0.00008 0.00000 + 155 20G+2 0.00000 0.00004 0.00000 0.00000 0.00002 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00040 0.00000 -0.00117 0.00018 + 162 2S 0.00000 -0.00105 0.00000 -0.00298 0.00043 + 163 3S 0.00000 -0.00117 0.00000 -0.00283 0.00022 + 164 4S 0.00000 -0.00012 0.00000 0.00133 -0.00022 + 165 5S 0.00000 0.00000 0.00000 0.00005 -0.00002 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00003 0.00000 0.00005 -0.00002 + 168 6PZ 0.00000 -0.00003 0.00000 0.00007 -0.00002 + 169 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 170 7PY 0.00000 0.00009 0.00000 0.00022 -0.00004 + 171 7PZ 0.00000 -0.00001 0.00000 0.00020 -0.00004 + 172 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 173 8PY 0.00000 0.00013 0.00000 -0.00004 0.00004 + 174 8PZ 0.00000 -0.00007 0.00000 0.00003 0.00012 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00018 0.00000 -0.00032 0.00002 + 177 9PZ 0.00000 -0.00027 0.00000 0.00035 -0.00006 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 -0.00002 0.00001 + 181 10D+2 0.00000 0.00001 0.00000 0.00001 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00001 0.00000 -0.00001 -0.00001 + 184 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 185 11D-1 0.00000 -0.00002 0.00000 -0.00005 0.00000 + 186 11D+2 0.00000 0.00002 0.00000 0.00006 0.00000 + 187 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00013 0.00000 + 189 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00006 0.00000 -0.00006 0.00005 + 191 12D+2 0.00000 0.00007 0.00000 0.00005 0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 200 14F 0 0.00000 0.00002 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 -0.00001 0.00000 0.00002 -0.00002 + 203 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 -0.00002 0.00001 + 207 4 H 1S 0.00000 -0.00040 0.00000 0.00117 0.00018 + 208 2S 0.00000 -0.00105 0.00000 0.00298 0.00043 + 209 3S 0.00000 -0.00117 0.00000 0.00283 0.00022 + 210 4S 0.00000 -0.00012 0.00000 -0.00133 -0.00022 + 211 5S 0.00000 0.00000 0.00000 -0.00005 -0.00002 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY 0.00000 -0.00003 0.00000 0.00005 0.00002 + 214 6PZ 0.00000 -0.00003 0.00000 -0.00007 -0.00002 + 215 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 216 7PY 0.00000 -0.00009 0.00000 0.00022 0.00004 + 217 7PZ 0.00000 -0.00001 0.00000 -0.00020 -0.00004 + 218 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 219 8PY 0.00000 -0.00013 0.00000 -0.00004 -0.00004 + 220 8PZ 0.00000 -0.00007 0.00000 -0.00003 0.00012 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00018 0.00000 -0.00032 -0.00002 + 223 9PZ 0.00000 -0.00027 0.00000 -0.00035 -0.00006 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 227 10D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00001 0.00000 0.00001 -0.00001 + 230 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00002 0.00000 -0.00005 0.00000 + 232 11D+2 0.00000 0.00002 0.00000 -0.00006 0.00000 + 233 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00013 0.00000 + 235 12D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 236 12D-1 0.00000 -0.00006 0.00000 -0.00006 -0.00005 + 237 12D+2 0.00000 0.00007 0.00000 -0.00005 0.00001 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 -0.00001 0.00000 0.00001 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00001 0.00000 -0.00001 0.00000 + 246 14F 0 0.00000 0.00002 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00001 0.00000 0.00002 0.00002 + 249 14F+2 0.00000 0.00000 0.00000 0.00002 0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 253 5 H 1S 0.00000 -0.00112 0.00000 -0.00125 -0.00098 + 254 2S 0.00000 -0.00287 0.00000 -0.00319 -0.00246 + 255 3S 0.00000 -0.00250 0.00000 -0.00293 -0.00189 + 256 4S 0.00000 0.00035 0.00000 0.00142 0.00052 + 257 5S 0.00000 0.00004 0.00000 0.00005 0.00004 + 258 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 259 6PY 0.00000 0.00009 0.00000 0.00006 0.00008 + 260 6PZ 0.00000 0.00001 0.00000 -0.00007 -0.00002 + 261 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 262 7PY 0.00000 0.00025 0.00000 0.00023 0.00021 + 263 7PZ 0.00000 -0.00006 0.00000 -0.00020 -0.00008 + 264 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 265 8PY 0.00000 0.00014 0.00000 -0.00008 0.00006 + 266 8PZ 0.00000 0.00032 0.00000 -0.00001 0.00028 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00024 0.00000 -0.00035 0.00011 + 269 9PZ 0.00000 0.00038 0.00000 -0.00032 0.00024 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00001 0.00000 0.00003 0.00001 + 273 10D+2 0.00000 0.00002 0.00000 0.00001 0.00002 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00001 0.00000 -0.00001 0.00001 + 276 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 277 11D-1 0.00000 0.00004 0.00000 0.00005 0.00003 + 278 11D+2 0.00000 0.00005 0.00000 0.00006 0.00004 + 279 11D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00013 0.00000 + 281 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 282 12D-1 0.00000 -0.00002 0.00000 0.00007 0.00001 + 283 12D+2 0.00000 0.00011 0.00000 0.00004 0.00007 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00001 0.00001 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 -0.00001 -0.00001 + 292 14F 0 0.00000 -0.00002 0.00000 -0.00001 -0.00001 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00001 0.00000 0.00002 0.00002 + 295 14F+2 0.00000 0.00003 0.00000 0.00002 0.00003 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 299 6 H 1S 0.00000 -0.00112 0.00000 0.00125 -0.00098 + 300 2S 0.00000 -0.00287 0.00000 0.00319 -0.00246 + 301 3S 0.00000 -0.00250 0.00000 0.00293 -0.00189 + 302 4S 0.00000 0.00035 0.00000 -0.00142 0.00052 + 303 5S 0.00000 0.00004 0.00000 -0.00005 0.00004 + 304 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 305 6PY 0.00000 -0.00009 0.00000 0.00006 -0.00008 + 306 6PZ 0.00000 0.00001 0.00000 0.00007 -0.00002 + 307 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 308 7PY 0.00000 -0.00025 0.00000 0.00023 -0.00021 + 309 7PZ 0.00000 -0.00006 0.00000 0.00020 -0.00008 + 310 8PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 311 8PY 0.00000 -0.00014 0.00000 -0.00008 -0.00006 + 312 8PZ 0.00000 0.00032 0.00000 0.00001 0.00028 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00024 0.00000 -0.00035 -0.00011 + 315 9PZ 0.00000 0.00038 0.00000 0.00032 0.00024 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 -0.00001 0.00000 0.00003 -0.00001 + 319 10D+2 0.00000 0.00002 0.00000 -0.00001 0.00002 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00001 0.00000 0.00001 0.00001 + 322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 323 11D-1 0.00000 -0.00004 0.00000 0.00005 -0.00003 + 324 11D+2 0.00000 0.00005 0.00000 -0.00006 0.00004 + 325 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00013 0.00000 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 0.00000 0.00002 0.00000 0.00007 -0.00001 + 329 12D+2 0.00000 0.00011 0.00000 -0.00004 0.00007 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00001 0.00000 -0.00001 0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00001 0.00000 -0.00001 0.00001 + 338 14F 0 0.00000 -0.00002 0.00000 0.00001 -0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 -0.00001 0.00000 0.00002 -0.00002 + 341 14F+2 0.00000 0.00003 0.00000 -0.00002 0.00003 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00001 0.00000 -0.00002 0.00001 + 121 122 123 124 125 + 121 15D-2 0.00000 + 122 16F 0 0.00000 0.00001 + 123 16F+1 0.00000 0.00000 0.00001 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00003 0.00000 0.00000 0.00001 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00002 0.00000 0.00000 0.00001 + 137 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00002 0.00000 0.00006 0.00000 + 162 2S 0.00000 -0.00006 0.00000 0.00016 0.00000 + 163 3S 0.00000 -0.00010 0.00000 0.00014 -0.00001 + 164 4S 0.00000 -0.00003 0.00000 -0.00007 -0.00001 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00001 0.00000 -0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 173 8PY 0.00000 0.00001 0.00000 0.00001 0.00000 + 174 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00002 0.00000 0.00002 0.00000 + 177 9PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00002 0.00000 -0.00006 0.00000 + 208 2S 0.00000 -0.00006 0.00000 -0.00016 0.00000 + 209 3S 0.00000 -0.00010 0.00000 -0.00014 -0.00001 + 210 4S 0.00000 -0.00003 0.00000 0.00007 -0.00001 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 219 8PY 0.00000 -0.00001 0.00000 0.00001 0.00000 + 220 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00002 0.00000 0.00002 0.00000 + 223 9PZ 0.00000 -0.00001 0.00000 0.00001 0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00004 0.00000 0.00004 0.00011 + 254 2S 0.00000 0.00009 0.00000 0.00009 0.00028 + 255 3S 0.00000 0.00001 0.00000 0.00010 0.00020 + 256 4S 0.00000 -0.00007 0.00000 -0.00004 -0.00008 + 257 5S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 260 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 262 7PY 0.00000 -0.00001 0.00000 -0.00001 -0.00002 + 263 7PZ 0.00000 0.00001 0.00000 0.00001 0.00001 + 264 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 265 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00002 0.00000 0.00001 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00002 -0.00003 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00004 0.00000 -0.00004 0.00011 + 300 2S 0.00000 0.00009 0.00000 -0.00009 0.00028 + 301 3S 0.00000 0.00001 0.00000 -0.00010 0.00020 + 302 4S 0.00000 -0.00007 0.00000 0.00004 -0.00008 + 303 5S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 306 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 308 7PY 0.00000 0.00001 0.00000 -0.00001 0.00002 + 309 7PZ 0.00000 0.00001 0.00000 -0.00001 0.00001 + 310 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 311 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00002 0.00000 0.00001 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 127 128 129 130 + 126 16F-2 0.00000 + 127 16F+3 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00011 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 131 17F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 135 17F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 138 18F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00001 -0.00007 0.00000 + 162 2S 0.00000 0.00000 0.00004 -0.00019 0.00000 + 163 3S 0.00000 0.00000 -0.00002 -0.00035 0.00000 + 164 4S 0.00000 0.00000 -0.00002 -0.00012 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 170 7PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 173 8PY 0.00000 0.00000 0.00002 0.00004 0.00000 + 174 8PZ 0.00000 0.00000 0.00001 -0.00006 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 176 9PY 0.00000 0.00000 0.00001 0.00008 0.00000 + 177 9PZ 0.00000 0.00000 0.00003 -0.00005 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 185 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00001 -0.00007 0.00000 + 208 2S 0.00000 0.00000 -0.00004 -0.00019 0.00000 + 209 3S 0.00000 0.00000 0.00002 -0.00035 0.00000 + 210 4S 0.00000 0.00000 0.00002 -0.00012 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 216 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 219 8PY 0.00000 0.00000 0.00002 -0.00004 0.00000 + 220 8PZ 0.00000 0.00000 -0.00001 -0.00006 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 222 9PY 0.00000 0.00000 0.00001 -0.00008 0.00000 + 223 9PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 -0.00008 0.00003 0.00000 + 254 2S 0.00000 0.00000 -0.00021 0.00005 0.00000 + 255 3S 0.00000 0.00000 -0.00014 -0.00017 0.00000 + 256 4S 0.00000 0.00000 0.00010 -0.00018 0.00000 + 257 5S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 259 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 262 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 265 8PY 0.00000 0.00000 -0.00002 0.00004 0.00000 + 266 8PZ 0.00000 0.00000 0.00001 0.00003 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 268 9PY 0.00000 0.00000 -0.00003 0.00007 0.00000 + 269 9PZ 0.00000 0.00000 0.00001 0.00004 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 280 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 282 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00008 0.00003 0.00000 + 300 2S 0.00000 0.00000 0.00021 0.00005 0.00000 + 301 3S 0.00000 0.00000 0.00014 -0.00017 0.00000 + 302 4S 0.00000 0.00000 -0.00010 -0.00018 0.00000 + 303 5S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 305 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 308 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00001 0.00002 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 311 8PY 0.00000 0.00000 -0.00002 -0.00004 0.00000 + 312 8PZ 0.00000 0.00000 -0.00001 0.00003 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 314 9PY 0.00000 0.00000 -0.00003 -0.00007 0.00000 + 315 9PZ 0.00000 0.00000 -0.00001 0.00004 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 326 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 328 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 132 133 134 135 + 131 17F-1 0.00003 + 132 17F+2 0.00000 0.00005 + 133 17F-2 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 -0.00003 0.00000 0.00000 0.00000 0.00004 + 136 18F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -0.00003 0.00000 0.00000 0.00000 0.00003 + 139 18F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 -0.00006 0.00000 0.00000 0.00000 0.00008 + 143 19G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 146 19G+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00001 0.00000 0.00000 0.00000 -0.00001 + 155 20G+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00004 0.00004 0.00000 0.00000 0.00011 + 162 2S -0.00011 0.00011 0.00000 0.00000 0.00030 + 163 3S 0.00009 0.00005 0.00000 0.00000 0.00001 + 164 4S 0.00005 -0.00004 0.00000 0.00000 -0.00014 + 165 5S -0.00001 0.00000 0.00000 0.00000 0.00001 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 170 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 172 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 173 8PY -0.00007 -0.00001 0.00000 0.00000 0.00010 + 174 8PZ -0.00004 -0.00002 0.00000 0.00000 0.00005 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00003 0.00000 0.00000 0.00000 0.00006 + 177 9PZ -0.00010 0.00004 0.00000 0.00000 0.00012 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00001 0.00000 0.00000 0.00000 -0.00001 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 191 12D+2 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00004 0.00004 0.00000 0.00000 -0.00011 + 208 2S 0.00011 0.00011 0.00000 0.00000 -0.00030 + 209 3S -0.00009 0.00005 0.00000 0.00000 -0.00001 + 210 4S -0.00005 -0.00004 0.00000 0.00000 0.00014 + 211 5S 0.00001 0.00000 0.00000 0.00000 -0.00001 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 218 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 219 8PY -0.00007 0.00001 0.00000 0.00000 0.00010 + 220 8PZ 0.00004 -0.00002 0.00000 0.00000 -0.00005 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00003 0.00000 0.00000 0.00000 0.00006 + 223 9PZ 0.00010 0.00004 0.00000 0.00000 -0.00012 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00029 0.00033 0.00000 0.00000 -0.00036 + 254 2S 0.00075 0.00082 0.00000 0.00000 -0.00092 + 255 3S 0.00051 0.00058 0.00000 0.00000 -0.00059 + 256 4S -0.00034 -0.00022 0.00000 0.00000 0.00041 + 257 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY -0.00001 -0.00003 0.00000 0.00000 0.00002 + 260 6PZ 0.00001 0.00001 0.00000 0.00000 -0.00002 + 261 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 262 7PY -0.00004 -0.00007 0.00000 0.00000 0.00005 + 263 7PZ 0.00004 0.00003 0.00000 0.00000 -0.00005 + 264 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 265 8PY 0.00008 -0.00001 0.00000 0.00000 -0.00011 + 266 8PZ -0.00003 -0.00007 0.00000 0.00000 0.00005 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00010 -0.00002 0.00000 0.00000 -0.00012 + 269 9PZ -0.00003 -0.00008 0.00000 0.00000 0.00005 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 273 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 278 11D+2 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00002 0.00000 0.00000 0.00000 -0.00002 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 283 12D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 295 14F+2 -0.00001 -0.00001 0.00000 0.00000 0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 299 6 H 1S -0.00029 0.00033 0.00000 0.00000 0.00036 + 300 2S -0.00075 0.00082 0.00000 0.00000 0.00092 + 301 3S -0.00051 0.00058 0.00000 0.00000 0.00059 + 302 4S 0.00034 -0.00022 0.00000 0.00000 -0.00041 + 303 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY -0.00001 0.00003 0.00000 0.00000 0.00002 + 306 6PZ -0.00001 0.00001 0.00000 0.00000 0.00002 + 307 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 308 7PY -0.00004 0.00007 0.00000 0.00000 0.00005 + 309 7PZ -0.00004 0.00003 0.00000 0.00000 0.00005 + 310 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 311 8PY 0.00008 0.00001 0.00000 0.00000 -0.00011 + 312 8PZ 0.00003 -0.00007 0.00000 0.00000 -0.00005 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00010 0.00002 0.00000 0.00000 -0.00012 + 315 9PZ 0.00003 -0.00008 0.00000 0.00000 -0.00005 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 319 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 -0.00001 0.00001 0.00000 0.00000 0.00001 + 324 11D+2 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00002 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 329 12D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00001 + 341 14F+2 0.00001 -0.00001 0.00000 0.00000 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00001 0.00000 0.00000 0.00000 -0.00001 + 136 137 138 139 140 + 136 18F 0 0.00011 + 137 18F+1 0.00000 0.00001 + 138 18F-1 0.00000 0.00000 0.00004 + 139 18F+2 0.00011 0.00000 0.00000 0.00018 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00005 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00038 0.00000 -0.00009 0.00065 0.00000 + 162 2S 0.00094 0.00000 -0.00022 0.00162 0.00000 + 163 3S 0.00054 0.00000 -0.00033 0.00115 0.00000 + 164 4S -0.00034 0.00000 0.00010 -0.00042 0.00000 + 165 5S -0.00002 0.00000 0.00001 -0.00003 0.00000 + 166 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 167 6PY -0.00004 0.00000 0.00000 -0.00006 0.00000 + 168 6PZ -0.00002 0.00000 0.00001 -0.00002 0.00000 + 169 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 170 7PY -0.00007 0.00000 0.00002 -0.00014 0.00000 + 171 7PZ -0.00004 0.00000 0.00002 -0.00006 0.00000 + 172 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 173 8PY 0.00001 0.00000 0.00004 -0.00003 0.00000 + 174 8PZ 0.00006 0.00000 0.00003 0.00015 0.00000 + 175 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 176 9PY 0.00002 0.00000 -0.00001 -0.00004 0.00000 + 177 9PZ 0.00007 0.00000 0.00010 0.00016 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00001 0.00000 0.00000 0.00001 0.00000 + 181 10D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00001 0.00000 0.00000 0.00002 0.00000 + 186 11D+2 -0.00001 0.00000 0.00001 -0.00002 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 191 12D+2 -0.00002 0.00000 0.00001 -0.00005 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 203 14F+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00001 0.00000 0.00000 0.00001 0.00000 + 207 4 H 1S 0.00038 0.00000 0.00009 0.00065 0.00000 + 208 2S 0.00094 0.00000 0.00022 0.00162 0.00000 + 209 3S 0.00054 0.00000 0.00033 0.00115 0.00000 + 210 4S -0.00034 0.00000 -0.00010 -0.00042 0.00000 + 211 5S -0.00002 0.00000 -0.00001 -0.00003 0.00000 + 212 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 213 6PY 0.00004 0.00000 0.00000 0.00006 0.00000 + 214 6PZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 + 215 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 216 7PY 0.00007 0.00000 0.00002 0.00014 0.00000 + 217 7PZ -0.00004 0.00000 -0.00002 -0.00006 0.00000 + 218 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 219 8PY -0.00001 0.00000 0.00004 0.00003 0.00000 + 220 8PZ 0.00006 0.00000 -0.00003 0.00015 0.00000 + 221 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 222 9PY -0.00002 0.00000 -0.00001 0.00004 0.00000 + 223 9PZ 0.00007 0.00000 -0.00010 0.00016 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 227 10D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00001 0.00000 0.00000 -0.00002 0.00000 + 232 11D+2 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 237 12D+2 -0.00002 0.00000 -0.00001 -0.00005 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 249 14F+2 0.00001 0.00000 0.00000 0.00002 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 253 5 H 1S 0.00007 0.00000 -0.00031 0.00007 0.00000 + 254 2S 0.00017 0.00000 -0.00080 0.00017 0.00000 + 255 3S -0.00002 0.00000 -0.00062 0.00009 0.00000 + 256 4S -0.00015 0.00000 0.00036 -0.00004 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 259 6PY -0.00001 0.00000 0.00001 0.00000 0.00000 + 260 6PZ 0.00001 0.00000 -0.00002 0.00000 0.00000 + 261 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 262 7PY -0.00001 0.00000 0.00005 -0.00001 0.00000 + 263 7PZ 0.00001 0.00000 -0.00004 0.00000 0.00000 + 264 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 265 8PY 0.00001 0.00000 -0.00006 -0.00002 0.00000 + 266 8PZ 0.00005 0.00000 0.00002 0.00005 0.00000 + 267 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 268 9PY 0.00004 0.00000 -0.00010 0.00000 0.00000 + 269 9PZ -0.00003 0.00000 -0.00001 -0.00007 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00001 0.00000 0.00001 0.00003 0.00000 + 283 12D+2 -0.00001 0.00000 0.00001 -0.00002 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00001 0.00000 0.00001 0.00001 0.00000 + 295 14F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 299 6 H 1S 0.00007 0.00000 0.00031 0.00007 0.00000 + 300 2S 0.00017 0.00000 0.00080 0.00017 0.00000 + 301 3S -0.00002 0.00000 0.00062 0.00009 0.00000 + 302 4S -0.00015 0.00000 -0.00036 -0.00004 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 305 6PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 306 6PZ 0.00001 0.00000 0.00002 0.00000 0.00000 + 307 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 308 7PY 0.00001 0.00000 0.00005 0.00001 0.00000 + 309 7PZ 0.00001 0.00000 0.00004 0.00000 0.00000 + 310 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 311 8PY -0.00001 0.00000 -0.00006 0.00002 0.00000 + 312 8PZ 0.00005 0.00000 -0.00002 0.00005 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 314 9PY -0.00004 0.00000 -0.00010 0.00000 0.00000 + 315 9PZ -0.00003 0.00000 0.00001 -0.00007 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00001 0.00000 0.00001 -0.00003 0.00000 + 329 12D+2 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00001 0.00000 0.00001 -0.00001 0.00000 + 341 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 141 142 143 144 145 + 141 18F+3 0.00000 + 142 18F-3 0.00000 0.00015 + 143 19G 0 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 -0.00002 0.00000 0.00000 0.00001 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00042 -0.00004 0.00000 -0.00001 + 162 2S 0.00000 0.00110 -0.00010 0.00000 -0.00002 + 163 3S 0.00000 0.00044 -0.00010 0.00000 0.00006 + 164 4S 0.00000 -0.00050 -0.00001 0.00000 0.00001 + 165 5S 0.00000 0.00002 0.00000 0.00000 -0.00001 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 170 7PY 0.00000 -0.00005 0.00001 0.00000 0.00000 + 171 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 172 8PX -0.00001 0.00000 0.00000 0.00002 0.00000 + 173 8PY 0.00000 0.00023 0.00001 0.00000 -0.00003 + 174 8PZ 0.00000 0.00011 -0.00001 0.00000 -0.00002 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00017 0.00001 0.00000 -0.00001 + 177 9PZ 0.00000 0.00021 -0.00002 0.00000 -0.00004 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00042 -0.00004 0.00000 0.00001 + 208 2S 0.00000 -0.00110 -0.00010 0.00000 0.00002 + 209 3S 0.00000 -0.00044 -0.00010 0.00000 -0.00006 + 210 4S 0.00000 0.00050 -0.00001 0.00000 -0.00001 + 211 5S 0.00000 -0.00002 0.00000 0.00000 0.00001 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 -0.00005 -0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 218 8PX -0.00001 0.00000 0.00000 0.00002 0.00000 + 219 8PY 0.00000 0.00023 -0.00001 0.00000 -0.00003 + 220 8PZ 0.00000 -0.00011 -0.00001 0.00000 0.00002 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00017 -0.00001 0.00000 -0.00001 + 223 9PZ 0.00000 -0.00021 -0.00002 0.00000 0.00004 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00060 -0.00007 0.00000 0.00013 + 254 2S 0.00000 -0.00156 -0.00017 0.00000 0.00033 + 255 3S 0.00000 -0.00087 -0.00016 0.00000 0.00023 + 256 4S 0.00000 0.00070 0.00001 0.00000 -0.00015 + 257 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00003 0.00001 0.00000 -0.00001 + 260 6PZ 0.00000 -0.00003 0.00000 0.00000 0.00001 + 261 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 262 7PY 0.00000 0.00008 0.00002 0.00000 -0.00002 + 263 7PZ 0.00000 -0.00007 0.00000 0.00000 0.00002 + 264 8PX -0.00001 0.00000 0.00000 0.00002 0.00000 + 265 8PY 0.00000 -0.00024 0.00001 0.00000 0.00003 + 266 8PZ 0.00000 0.00011 0.00002 0.00000 -0.00001 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 -0.00022 0.00002 0.00000 0.00004 + 269 9PZ 0.00000 0.00016 0.00003 0.00000 -0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 -0.00003 0.00000 0.00000 0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00002 0.00000 0.00000 -0.00001 + 283 12D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00060 -0.00007 0.00000 -0.00013 + 300 2S 0.00000 0.00156 -0.00017 0.00000 -0.00033 + 301 3S 0.00000 0.00087 -0.00016 0.00000 -0.00023 + 302 4S 0.00000 -0.00070 0.00001 0.00000 0.00015 + 303 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00003 -0.00001 0.00000 -0.00001 + 306 6PZ 0.00000 0.00003 0.00000 0.00000 -0.00001 + 307 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 308 7PY 0.00000 0.00008 -0.00002 0.00000 -0.00002 + 309 7PZ 0.00000 0.00007 0.00000 0.00000 -0.00002 + 310 8PX -0.00001 0.00000 0.00000 0.00002 0.00000 + 311 8PY 0.00000 -0.00024 -0.00001 0.00000 0.00003 + 312 8PZ 0.00000 -0.00011 0.00002 0.00000 0.00001 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00022 -0.00002 0.00000 0.00004 + 315 9PZ 0.00000 -0.00016 0.00003 0.00000 0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00003 0.00000 0.00000 -0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00002 0.00000 0.00000 -0.00001 + 329 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 146 147 148 149 150 + 146 19G+2 0.00000 + 147 19G-2 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00001 0.00000 0.00000 -0.00002 0.00000 + 162 2S -0.00002 0.00000 0.00000 -0.00006 -0.00001 + 163 3S -0.00002 0.00000 0.00000 -0.00001 -0.00001 + 164 4S 0.00000 0.00000 0.00000 0.00003 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 177 9PZ -0.00001 0.00000 0.00000 -0.00002 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 + 208 2S -0.00002 0.00000 0.00000 0.00006 -0.00001 + 209 3S -0.00002 0.00000 0.00000 0.00001 -0.00001 + 210 4S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 223 9PZ -0.00001 0.00000 0.00000 0.00002 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00005 0.00000 0.00000 0.00006 0.00001 + 254 2S -0.00012 0.00000 0.00000 0.00015 0.00003 + 255 3S -0.00009 0.00000 0.00000 0.00009 0.00002 + 256 4S 0.00002 0.00000 0.00000 -0.00007 -0.00001 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00001 0.00000 0.00000 -0.00001 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 266 8PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00001 0.00000 0.00000 0.00002 0.00000 + 269 9PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00005 0.00000 0.00000 -0.00006 0.00001 + 300 2S -0.00012 0.00000 0.00000 -0.00015 0.00003 + 301 3S -0.00009 0.00000 0.00000 -0.00009 0.00002 + 302 4S 0.00002 0.00000 0.00000 0.00007 -0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.00001 0.00000 0.00000 -0.00001 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 312 8PZ 0.00001 0.00000 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00001 0.00000 0.00000 0.00002 0.00000 + 315 9PZ 0.00001 0.00000 0.00000 0.00001 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 152 153 154 155 + 151 19G-4 0.00000 + 152 20G 0 0.00000 0.00001 + 153 20G+1 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00001 0.00000 0.00005 -0.00002 + 162 2S 0.00000 -0.00002 0.00000 0.00013 -0.00005 + 163 3S 0.00000 -0.00006 0.00000 0.00015 -0.00005 + 164 4S 0.00000 -0.00003 0.00000 -0.00006 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 173 8PY 0.00000 0.00001 0.00000 -0.00001 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 0.00002 0.00000 0.00001 0.00001 + 177 9PZ 0.00000 -0.00002 0.00000 -0.00003 -0.00001 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00001 0.00000 -0.00005 -0.00002 + 208 2S 0.00000 -0.00002 0.00000 -0.00013 -0.00005 + 209 3S 0.00000 -0.00006 0.00000 -0.00015 -0.00005 + 210 4S 0.00000 -0.00003 0.00000 0.00006 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 219 8PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00002 0.00000 0.00001 -0.00001 + 223 9PZ 0.00000 -0.00002 0.00000 0.00003 -0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00006 0.00000 0.00011 -0.00005 + 254 2S 0.00000 -0.00016 0.00000 0.00027 -0.00012 + 255 3S 0.00000 -0.00016 0.00000 0.00022 -0.00010 + 256 4S 0.00000 0.00000 0.00000 -0.00012 0.00002 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 261 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 262 7PY 0.00000 0.00001 0.00000 -0.00002 0.00001 + 263 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 264 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 265 8PY 0.00000 0.00001 0.00000 0.00002 0.00000 + 266 8PZ 0.00000 0.00002 0.00000 0.00000 0.00001 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00002 0.00000 0.00003 0.00001 + 269 9PZ 0.00000 0.00002 0.00000 0.00001 0.00002 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 283 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00006 0.00000 -0.00011 -0.00005 + 300 2S 0.00000 -0.00016 0.00000 -0.00027 -0.00012 + 301 3S 0.00000 -0.00016 0.00000 -0.00022 -0.00010 + 302 4S 0.00000 0.00000 0.00000 0.00012 0.00002 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 308 7PY 0.00000 -0.00001 0.00000 -0.00002 -0.00001 + 309 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 310 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 311 8PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 312 8PZ 0.00000 0.00002 0.00000 0.00000 0.00001 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00002 0.00000 0.00003 -0.00001 + 315 9PZ 0.00000 0.00002 0.00000 -0.00001 0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 329 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 157 158 159 160 + 156 20G-2 0.00000 + 157 20G+3 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00005 -0.00001 0.00000 + 162 2S 0.00000 0.00000 0.00014 -0.00004 0.00000 + 163 3S 0.00000 0.00000 0.00009 -0.00003 0.00000 + 164 4S 0.00000 0.00000 -0.00006 0.00001 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 172 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00005 -0.00001 0.00000 + 208 2S 0.00000 0.00000 -0.00014 -0.00004 0.00000 + 209 3S 0.00000 0.00000 -0.00009 -0.00003 0.00000 + 210 4S 0.00000 0.00000 0.00006 0.00001 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00002 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00000 + 254 2S 0.00000 0.00000 -0.00002 0.00002 0.00000 + 255 3S 0.00000 0.00000 0.00002 0.00001 0.00000 + 256 4S 0.00000 0.00000 0.00001 -0.00001 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 300 2S 0.00000 0.00000 0.00002 0.00002 0.00000 + 301 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 + 302 4S 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 162 163 164 165 + 161 3 H 1S 0.00537 + 162 2S 0.01366 0.03475 + 163 3S 0.00947 0.02408 0.01812 + 164 4S -0.00499 -0.01271 -0.00834 0.00528 + 165 5S -0.00009 -0.00022 -0.00022 0.00006 0.00001 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY -0.00034 -0.00085 -0.00059 0.00029 0.00001 + 168 6PZ -0.00021 -0.00052 -0.00034 0.00023 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY -0.00094 -0.00238 -0.00173 0.00081 0.00002 + 171 7PZ -0.00060 -0.00153 -0.00107 0.00061 0.00001 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00078 0.00201 0.00092 -0.00103 0.00003 + 174 8PZ 0.00092 0.00235 0.00153 -0.00072 -0.00001 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00087 0.00223 0.00124 -0.00121 0.00001 + 177 9PZ 0.00086 0.00222 0.00109 -0.00066 0.00002 + 178 10D 0 -0.00001 -0.00003 -0.00003 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00009 0.00023 0.00016 -0.00009 0.00000 + 181 10D+2 -0.00007 -0.00018 -0.00013 0.00006 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 -0.00001 -0.00002 -0.00001 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00019 0.00048 0.00035 -0.00017 0.00000 + 186 11D+2 -0.00019 -0.00048 -0.00036 0.00016 0.00001 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00020 0.00051 0.00041 -0.00023 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00014 0.00036 0.00025 -0.00017 0.00000 + 191 12D+2 -0.00018 -0.00044 -0.00038 0.00010 0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00002 0.00005 0.00004 -0.00002 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.00001 -0.00002 -0.00001 0.00000 0.00000 + 196 13F+2 0.00004 0.00010 0.00007 -0.00004 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00003 0.00009 0.00007 -0.00003 0.00000 + 200 14F 0 0.00000 0.00001 -0.00002 -0.00002 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00009 -0.00022 -0.00016 0.00008 0.00000 + 203 14F+2 0.00012 0.00031 0.00021 -0.00011 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00009 0.00022 0.00015 -0.00009 0.00000 + 207 4 H 1S -0.00077 -0.00215 -0.00116 0.00210 -0.00011 + 208 2S -0.00215 -0.00590 -0.00317 0.00555 -0.00028 + 209 3S -0.00116 -0.00317 -0.00205 0.00388 -0.00013 + 210 4S 0.00210 0.00555 0.00388 -0.00291 0.00008 + 211 5S -0.00011 -0.00028 -0.00013 0.00008 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00007 0.00016 0.00012 0.00002 -0.00001 + 214 6PZ 0.00009 0.00023 0.00019 -0.00011 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00003 0.00004 0.00006 0.00023 -0.00002 + 217 7PZ 0.00020 0.00054 0.00042 -0.00031 0.00001 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00098 0.00254 0.00148 -0.00102 0.00002 + 220 8PZ 0.00018 0.00042 0.00062 0.00015 -0.00004 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00119 0.00307 0.00215 -0.00117 0.00001 + 223 9PZ 0.00024 0.00056 0.00105 0.00009 -0.00006 + 224 10D 0 -0.00002 -0.00005 -0.00004 0.00001 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00002 0.00006 0.00004 -0.00004 0.00000 + 227 10D+2 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 -0.00003 -0.00008 -0.00007 0.00002 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00004 0.00010 0.00006 -0.00009 0.00000 + 232 11D+2 0.00002 0.00004 0.00004 -0.00007 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00018 -0.00046 -0.00038 0.00021 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00011 0.00027 0.00021 -0.00012 0.00000 + 237 12D+2 -0.00015 -0.00037 -0.00024 0.00007 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00001 -0.00002 -0.00001 0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 -0.00002 -0.00005 -0.00003 0.00003 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00001 0.00003 0.00002 -0.00002 0.00000 + 246 14F 0 -0.00002 -0.00006 -0.00003 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.00002 -0.00005 -0.00003 0.00004 0.00000 + 249 14F+2 0.00000 0.00000 0.00001 0.00003 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00002 0.00006 0.00004 -0.00004 0.00000 + 253 5 H 1S -0.00048 -0.00133 0.00075 0.00067 -0.00010 + 254 2S -0.00133 -0.00361 0.00183 0.00186 -0.00025 + 255 3S 0.00075 0.00183 0.00469 -0.00031 -0.00016 + 256 4S 0.00067 0.00186 -0.00031 -0.00059 0.00013 + 257 5S -0.00010 -0.00025 -0.00016 0.00013 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00002 0.00006 -0.00002 -0.00003 0.00000 + 260 6PZ -0.00003 -0.00007 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 -0.00026 -0.00002 0.00001 + 263 7PZ -0.00001 -0.00005 0.00016 -0.00001 -0.00001 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00080 -0.00209 -0.00107 0.00085 -0.00003 + 266 8PZ 0.00063 0.00160 0.00087 -0.00068 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00032 -0.00087 -0.00018 0.00027 -0.00005 + 269 9PZ 0.00081 0.00208 0.00124 -0.00111 0.00001 + 270 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00001 0.00003 -0.00001 -0.00001 0.00000 + 273 10D+2 0.00001 0.00001 -0.00001 -0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00004 0.00010 0.00007 -0.00003 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00001 0.00003 -0.00005 -0.00002 0.00000 + 278 11D+2 -0.00003 -0.00007 -0.00012 0.00002 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00009 0.00022 0.00027 -0.00010 -0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00009 0.00022 0.00010 -0.00004 0.00000 + 283 12D+2 -0.00012 -0.00032 -0.00025 0.00010 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00001 0.00002 0.00000 -0.00001 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 -0.00001 -0.00001 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 -0.00002 -0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 292 14F 0 0.00004 0.00010 0.00007 -0.00003 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00005 0.00013 0.00006 -0.00004 0.00000 + 295 14F+2 0.00003 0.00007 0.00002 -0.00003 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00002 -0.00005 -0.00001 0.00002 0.00000 + 299 6 H 1S 0.00060 0.00163 -0.00063 -0.00068 0.00014 + 300 2S 0.00163 0.00443 -0.00140 -0.00181 0.00037 + 301 3S -0.00063 -0.00140 -0.00363 0.00109 0.00027 + 302 4S -0.00068 -0.00181 0.00109 0.00109 -0.00015 + 303 5S 0.00014 0.00037 0.00027 -0.00015 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00002 0.00007 -0.00004 -0.00003 0.00001 + 306 6PZ -0.00001 -0.00003 -0.00013 -0.00002 0.00001 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.00001 -0.00002 -0.00026 0.00002 0.00002 + 309 7PZ -0.00004 -0.00010 -0.00033 0.00001 0.00002 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -0.00069 -0.00180 -0.00070 0.00091 -0.00003 + 312 8PZ -0.00019 -0.00053 -0.00022 0.00027 -0.00003 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00035 -0.00091 0.00008 0.00053 -0.00003 + 315 9PZ -0.00122 -0.00314 -0.00212 0.00124 -0.00001 + 316 10D 0 -0.00001 -0.00001 -0.00002 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00001 -0.00003 -0.00001 0.00000 + 319 10D+2 -0.00001 -0.00002 0.00000 0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00001 0.00002 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00001 0.00004 -0.00003 -0.00001 0.00001 + 324 11D+2 0.00002 0.00006 0.00009 -0.00004 -0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00007 -0.00017 -0.00023 0.00008 0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00011 -0.00029 -0.00029 0.00007 0.00001 + 329 12D+2 0.00004 0.00010 0.00006 -0.00008 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00001 0.00002 0.00001 0.00000 0.00000 + 334 13F+2 -0.00001 -0.00002 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 338 14F 0 -0.00003 -0.00007 -0.00003 0.00004 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00003 -0.00007 -0.00008 0.00001 0.00000 + 341 14F+2 -0.00001 -0.00002 0.00003 0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.00001 0.00003 0.00001 0.00000 + 166 167 168 169 170 + 166 6PX 0.00000 + 167 6PY 0.00000 0.00002 + 168 6PZ 0.00000 0.00001 0.00001 + 169 7PX 0.00001 0.00000 0.00000 0.00004 + 170 7PY 0.00000 0.00006 0.00003 0.00000 0.00017 + 171 7PZ 0.00000 0.00004 0.00003 0.00000 0.00010 + 172 8PX 0.00003 0.00000 0.00000 0.00008 0.00000 + 173 8PY 0.00000 -0.00003 -0.00004 0.00000 -0.00009 + 174 8PZ 0.00000 -0.00006 -0.00003 0.00000 -0.00016 + 175 9PX 0.00001 0.00000 0.00000 0.00002 0.00000 + 176 9PY 0.00000 -0.00003 -0.00005 0.00000 -0.00011 + 177 9PZ 0.00000 -0.00006 -0.00002 0.00000 -0.00013 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 185 11D-1 0.00000 -0.00001 -0.00001 0.00000 -0.00003 + 186 11D+2 0.00000 0.00001 0.00001 0.00000 0.00003 + 187 11D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 188 12D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00003 + 189 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 190 12D-1 0.00000 -0.00001 -0.00001 0.00000 -0.00002 + 191 12D+2 0.00000 0.00001 0.00000 0.00000 0.00004 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 0.00000 0.00002 + 203 14F+2 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 207 4 H 1S 0.00000 -0.00007 0.00009 0.00000 -0.00003 + 208 2S 0.00000 -0.00016 0.00023 0.00000 -0.00004 + 209 3S 0.00000 -0.00012 0.00019 0.00000 -0.00006 + 210 4S 0.00000 -0.00002 -0.00011 0.00000 -0.00023 + 211 5S 0.00000 0.00001 0.00000 0.00000 0.00002 + 212 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 213 6PY 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 215 7PX 0.00001 0.00000 0.00000 0.00004 0.00000 + 216 7PY 0.00000 -0.00002 0.00001 0.00000 -0.00003 + 217 7PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 218 8PX 0.00003 0.00000 0.00000 0.00008 0.00000 + 219 8PY 0.00000 -0.00005 -0.00003 0.00000 -0.00014 + 220 8PZ 0.00000 -0.00003 0.00000 0.00000 -0.00008 + 221 9PX 0.00001 0.00000 0.00000 0.00002 0.00000 + 222 9PY 0.00000 -0.00006 -0.00004 0.00000 -0.00019 + 223 9PZ 0.00000 -0.00003 0.00000 0.00000 -0.00010 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 230 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 234 12D 0 0.00000 0.00001 0.00001 0.00000 0.00003 + 235 12D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 237 12D+2 0.00000 0.00001 0.00000 0.00000 0.00003 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00002 0.00003 0.00000 0.00000 + 254 2S 0.00000 0.00006 0.00007 0.00000 0.00000 + 255 3S 0.00000 -0.00002 0.00000 0.00000 -0.00026 + 256 4S 0.00000 -0.00003 0.00000 0.00000 -0.00002 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00001 + 258 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00001 0.00000 0.00000 0.00004 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 264 8PX 0.00003 0.00000 0.00000 0.00008 0.00000 + 265 8PY 0.00000 0.00004 0.00003 0.00000 0.00010 + 266 8PZ 0.00000 -0.00004 -0.00003 0.00000 -0.00010 + 267 9PX 0.00001 0.00000 0.00000 0.00002 0.00000 + 268 9PY 0.00000 0.00001 0.00000 0.00000 0.00002 + 269 9PZ 0.00000 -0.00003 -0.00005 0.00000 -0.00010 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 276 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 279 11D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 280 12D 0 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 281 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 283 12D+2 0.00000 0.00001 0.00000 0.00000 0.00002 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00002 0.00001 0.00000 0.00001 + 300 2S 0.00000 -0.00007 0.00003 0.00000 0.00002 + 301 3S 0.00000 0.00004 0.00013 0.00000 0.00026 + 302 4S 0.00000 0.00003 0.00002 0.00000 -0.00002 + 303 5S 0.00000 -0.00001 -0.00001 0.00000 -0.00002 + 304 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 307 7PX 0.00001 0.00000 0.00000 0.00004 0.00000 + 308 7PY 0.00000 0.00000 0.00001 0.00000 0.00002 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 310 8PX 0.00003 0.00000 0.00000 0.00008 0.00000 + 311 8PY 0.00000 0.00003 0.00004 0.00000 0.00007 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00001 0.00000 0.00000 0.00002 0.00000 + 314 9PY 0.00000 0.00002 0.00002 0.00000 0.00002 + 315 9PZ 0.00000 0.00006 0.00004 0.00000 0.00019 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 327 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 328 12D-1 0.00000 0.00001 0.00000 0.00000 0.00003 + 329 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 172 173 174 175 + 171 7PZ 0.00007 + 172 8PX 0.00000 0.00018 + 173 8PY -0.00010 0.00000 0.00039 + 174 8PZ -0.00008 0.00000 0.00014 0.00026 + 175 9PX 0.00000 0.00005 0.00000 0.00000 0.00001 + 176 9PY -0.00013 0.00000 0.00036 0.00007 0.00000 + 177 9PZ -0.00005 0.00000 0.00024 0.00028 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 180 10D-1 -0.00001 0.00000 0.00001 0.00001 0.00000 + 181 10D+2 0.00001 0.00000 -0.00001 -0.00001 0.00000 + 182 10D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 184 11D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 185 11D-1 -0.00002 0.00000 0.00003 0.00003 0.00000 + 186 11D+2 0.00002 0.00000 -0.00001 -0.00003 0.00000 + 187 11D-2 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 188 12D 0 -0.00003 0.00000 0.00003 0.00001 0.00000 + 189 12D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 190 12D-1 -0.00002 0.00000 0.00003 0.00002 0.00000 + 191 12D+2 0.00002 0.00000 0.00002 -0.00003 0.00000 + 192 12D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00001 0.00001 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 200 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 201 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 202 14F-1 0.00001 0.00000 -0.00001 -0.00002 0.00000 + 203 14F+2 -0.00001 0.00000 0.00002 0.00002 0.00000 + 204 14F-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.00001 0.00000 0.00002 0.00001 0.00000 + 207 4 H 1S 0.00020 0.00000 -0.00098 0.00018 0.00000 + 208 2S 0.00054 0.00000 -0.00254 0.00042 0.00000 + 209 3S 0.00042 0.00000 -0.00148 0.00062 0.00000 + 210 4S -0.00031 0.00000 0.00102 0.00015 0.00000 + 211 5S 0.00001 0.00000 -0.00002 -0.00004 0.00000 + 212 6PX 0.00000 0.00003 0.00000 0.00000 0.00001 + 213 6PY 0.00000 0.00000 -0.00005 0.00003 0.00000 + 214 6PZ -0.00001 0.00000 0.00003 0.00000 0.00000 + 215 7PX 0.00000 0.00008 0.00000 0.00000 0.00002 + 216 7PY 0.00002 0.00000 -0.00014 0.00008 0.00000 + 217 7PZ -0.00004 0.00000 0.00010 -0.00001 0.00000 + 218 8PX 0.00000 0.00018 0.00000 0.00000 0.00005 + 219 8PY -0.00010 0.00000 0.00035 0.00021 0.00000 + 220 8PZ -0.00001 0.00000 -0.00021 0.00009 0.00000 + 221 9PX 0.00000 0.00005 0.00000 0.00000 0.00001 + 222 9PY -0.00013 0.00000 0.00029 0.00021 0.00000 + 223 9PZ -0.00003 0.00000 -0.00032 -0.00002 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00001 -0.00001 0.00000 + 228 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 230 11D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 231 11D-1 -0.00001 0.00000 0.00004 -0.00001 0.00000 + 232 11D+2 -0.00001 0.00000 0.00003 -0.00001 0.00000 + 233 11D-2 0.00000 0.00003 0.00000 0.00000 0.00001 + 234 12D 0 0.00003 0.00000 -0.00003 -0.00001 0.00000 + 235 12D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001 + 236 12D-1 -0.00001 0.00000 0.00002 0.00000 0.00000 + 237 12D+2 0.00001 0.00000 0.00000 -0.00005 0.00000 + 238 12D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 247 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 -0.00002 0.00001 0.00000 + 249 14F+2 0.00000 0.00000 -0.00002 0.00001 0.00000 + 250 14F-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00000 -0.00080 -0.00063 0.00000 + 254 2S 0.00005 0.00000 -0.00209 -0.00160 0.00000 + 255 3S -0.00016 0.00000 -0.00107 -0.00087 0.00000 + 256 4S 0.00001 0.00000 0.00085 0.00068 0.00000 + 257 5S 0.00001 0.00000 -0.00003 0.00000 0.00000 + 258 6PX 0.00000 0.00003 0.00000 0.00000 0.00001 + 259 6PY 0.00000 0.00000 0.00004 0.00004 0.00000 + 260 6PZ 0.00000 0.00000 -0.00003 -0.00003 0.00000 + 261 7PX 0.00000 0.00008 0.00000 0.00000 0.00002 + 262 7PY 0.00001 0.00000 0.00010 0.00010 0.00000 + 263 7PZ -0.00001 0.00000 -0.00007 -0.00008 0.00000 + 264 8PX 0.00000 0.00018 0.00000 0.00000 0.00005 + 265 8PY 0.00007 0.00000 -0.00034 -0.00019 0.00000 + 266 8PZ -0.00008 0.00000 0.00019 0.00018 0.00000 + 267 9PX 0.00000 0.00005 0.00000 0.00000 0.00001 + 268 9PY 0.00000 0.00000 -0.00026 -0.00016 0.00000 + 269 9PZ -0.00012 0.00000 0.00035 0.00013 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00001 0.00001 0.00000 + 273 10D+2 0.00000 0.00000 0.00001 0.00001 0.00000 + 274 10D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 276 11D+1 0.00000 0.00002 0.00000 0.00000 0.00001 + 277 11D-1 0.00000 0.00000 0.00003 0.00002 0.00000 + 278 11D+2 0.00000 0.00000 0.00002 0.00002 0.00000 + 279 11D-2 0.00000 -0.00003 0.00000 0.00000 -0.00001 + 280 12D 0 -0.00002 0.00000 -0.00002 -0.00001 0.00000 + 281 12D+1 0.00000 0.00002 0.00000 0.00000 0.00001 + 282 12D-1 0.00000 0.00000 0.00001 0.00004 0.00000 + 283 12D+2 0.00001 0.00000 -0.00001 0.00000 0.00000 + 284 12D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00001 0.00001 0.00000 + 293 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00001 0.00002 0.00000 + 295 14F+2 0.00000 0.00000 0.00002 0.00002 0.00000 + 296 14F-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 299 6 H 1S 0.00004 0.00000 0.00069 0.00019 0.00000 + 300 2S 0.00010 0.00000 0.00180 0.00053 0.00000 + 301 3S 0.00033 0.00000 0.00070 0.00022 0.00000 + 302 4S -0.00001 0.00000 -0.00091 -0.00027 0.00000 + 303 5S -0.00002 0.00000 0.00003 0.00003 0.00000 + 304 6PX 0.00000 0.00003 0.00000 0.00000 0.00001 + 305 6PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 307 7PX 0.00000 0.00008 0.00000 0.00000 0.00002 + 308 7PY 0.00002 0.00000 0.00007 0.00000 0.00000 + 309 7PZ 0.00002 0.00000 0.00008 0.00001 0.00000 + 310 8PX 0.00000 0.00018 0.00000 0.00000 0.00005 + 311 8PY 0.00008 0.00000 -0.00038 -0.00016 0.00000 + 312 8PZ 0.00001 0.00000 -0.00016 0.00001 0.00000 + 313 9PX 0.00000 0.00005 0.00000 0.00000 0.00001 + 314 9PY 0.00003 0.00000 -0.00032 -0.00014 0.00000 + 315 9PZ 0.00013 0.00000 -0.00028 -0.00015 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 320 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 322 11D+1 0.00000 0.00002 0.00000 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00002 0.00001 0.00000 + 324 11D+2 -0.00001 0.00000 -0.00001 0.00000 0.00000 + 325 11D-2 0.00000 0.00003 0.00000 0.00000 0.00001 + 326 12D 0 0.00002 0.00000 0.00002 0.00002 0.00000 + 327 12D+1 0.00000 0.00002 0.00000 0.00000 0.00001 + 328 12D-1 0.00001 0.00000 0.00003 -0.00002 0.00000 + 329 12D+2 -0.00001 0.00000 0.00003 0.00001 0.00000 + 330 12D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 339 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00001 -0.00001 0.00000 + 341 14F+2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 342 14F-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 176 177 178 179 180 + 176 9PY 0.00042 + 177 9PZ 0.00009 0.00050 + 178 10D 0 0.00000 -0.00001 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00002 0.00001 0.00000 0.00000 0.00000 + 181 10D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00003 0.00003 0.00000 0.00000 0.00000 + 186 11D+2 -0.00002 -0.00002 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00006 -0.00001 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00004 -0.00001 0.00000 0.00000 0.00000 + 191 12D+2 0.00002 -0.00002 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00001 0.00001 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00001 0.00001 0.00000 0.00000 0.00000 + 200 14F 0 0.00001 0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00001 -0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00002 0.00002 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00002 0.00001 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00119 0.00024 -0.00002 0.00000 -0.00002 + 208 2S -0.00307 0.00056 -0.00005 0.00000 -0.00006 + 209 3S -0.00215 0.00105 -0.00004 0.00000 -0.00004 + 210 4S 0.00117 0.00009 0.00001 0.00000 0.00004 + 211 5S -0.00001 -0.00006 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00006 0.00003 0.00000 0.00000 0.00000 + 214 6PZ 0.00004 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.00019 0.00010 0.00000 0.00000 0.00000 + 217 7PZ 0.00013 -0.00003 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 219 8PY 0.00029 0.00032 0.00000 0.00000 0.00002 + 220 8PZ -0.00021 -0.00002 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00029 0.00022 0.00000 0.00000 0.00002 + 223 9PZ -0.00022 -0.00018 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00002 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00001 -0.00001 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00005 -0.00001 0.00000 0.00000 0.00000 + 232 11D+2 0.00004 -0.00003 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 -0.00006 0.00002 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00004 0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00002 -0.00007 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00001 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.00002 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 -0.00002 0.00001 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00002 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00032 -0.00081 0.00000 0.00000 -0.00001 + 254 2S -0.00087 -0.00208 0.00000 0.00000 -0.00003 + 255 3S -0.00018 -0.00124 -0.00001 0.00000 0.00001 + 256 4S 0.00027 0.00111 0.00000 0.00000 0.00001 + 257 5S -0.00005 -0.00001 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00001 0.00003 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00002 0.00010 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 265 8PY -0.00026 -0.00035 0.00000 0.00000 -0.00001 + 266 8PZ 0.00016 0.00013 0.00000 0.00000 0.00001 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00011 -0.00038 0.00000 0.00000 0.00000 + 269 9PZ 0.00038 0.00004 0.00000 0.00000 0.00002 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00001 0.00003 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00002 -0.00005 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00001 0.00006 0.00000 0.00000 0.00000 + 283 12D+2 -0.00002 -0.00003 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 292 14F 0 0.00001 0.00001 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00002 0.00000 0.00000 0.00000 + 295 14F+2 0.00001 0.00002 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00002 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00035 0.00122 -0.00001 0.00000 0.00000 + 300 2S 0.00091 0.00314 -0.00001 0.00000 0.00001 + 301 3S -0.00008 0.00212 -0.00002 0.00000 -0.00003 + 302 4S -0.00053 -0.00124 0.00000 0.00000 -0.00001 + 303 5S 0.00003 0.00001 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00002 0.00006 0.00000 0.00000 0.00000 + 306 6PZ 0.00002 0.00004 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00002 0.00019 0.00000 0.00000 0.00000 + 309 7PZ 0.00003 0.00013 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 311 8PY -0.00032 -0.00028 0.00000 0.00000 -0.00001 + 312 8PZ -0.00014 -0.00015 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00021 -0.00031 0.00000 0.00000 -0.00001 + 315 9PZ -0.00031 -0.00025 0.00000 0.00000 -0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00001 0.00002 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 -0.00001 0.00001 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00001 0.00005 0.00000 0.00000 0.00000 + 324 11D+2 0.00001 -0.00004 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00002 0.00006 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00001 0.00001 0.00000 0.00000 0.00000 + 329 12D+2 0.00003 -0.00003 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 338 14F 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00001 0.00001 0.00000 0.00000 0.00000 + 341 14F+2 -0.00001 -0.00002 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.00001 -0.00002 0.00000 0.00000 0.00000 + 181 182 183 184 185 + 181 10D+2 0.00000 + 182 10D-2 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00001 0.00000 -0.00003 0.00000 -0.00004 + 208 2S -0.00001 0.00000 -0.00008 0.00000 -0.00010 + 209 3S -0.00002 0.00000 -0.00007 0.00000 -0.00006 + 210 4S -0.00001 0.00000 0.00002 0.00000 0.00009 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 218 8PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 219 8PY -0.00001 0.00000 0.00000 0.00000 0.00004 + 220 8PZ -0.00001 0.00000 -0.00001 0.00000 0.00001 + 221 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 222 9PY -0.00001 0.00000 0.00000 0.00000 0.00005 + 223 9PZ -0.00001 0.00000 0.00000 0.00000 0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00000 0.00004 0.00000 -0.00001 + 254 2S 0.00001 0.00000 0.00010 0.00000 -0.00003 + 255 3S -0.00001 0.00000 0.00007 0.00000 0.00005 + 256 4S -0.00001 0.00000 -0.00003 0.00000 0.00002 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 262 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 265 8PY 0.00001 0.00000 0.00000 0.00000 -0.00003 + 266 8PZ -0.00001 0.00000 -0.00001 0.00000 0.00002 + 267 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 269 9PZ -0.00001 0.00000 0.00000 0.00000 0.00003 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00001 0.00000 0.00001 0.00000 0.00001 + 300 2S -0.00002 0.00000 0.00002 0.00000 0.00004 + 301 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 302 4S 0.00001 0.00000 0.00000 0.00000 -0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 + 311 8PY 0.00001 0.00000 0.00000 0.00000 -0.00002 + 312 8PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 + 313 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 314 9PY 0.00000 0.00000 0.00001 0.00000 -0.00001 + 315 9PZ 0.00001 0.00000 -0.00001 0.00000 -0.00005 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 187 188 189 190 + 186 11D+2 0.00001 + 187 11D-2 0.00000 0.00000 + 188 12D 0 -0.00001 0.00000 0.00002 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00001 0.00000 0.00001 + 191 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00002 0.00000 -0.00018 0.00000 -0.00011 + 208 2S 0.00004 0.00000 -0.00046 0.00000 -0.00027 + 209 3S 0.00004 0.00000 -0.00038 0.00000 -0.00021 + 210 4S -0.00007 0.00000 0.00021 0.00000 0.00012 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 215 7PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 216 7PY 0.00000 0.00000 -0.00003 0.00000 -0.00002 + 217 7PZ -0.00001 0.00000 0.00003 0.00000 0.00001 + 218 8PX 0.00000 -0.00003 0.00000 -0.00002 0.00000 + 219 8PY -0.00003 0.00000 0.00003 0.00000 0.00002 + 220 8PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 + 221 9PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 222 9PY -0.00004 0.00000 0.00006 0.00000 0.00004 + 223 9PZ -0.00003 0.00000 0.00002 0.00000 -0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00000 -0.00002 0.00000 -0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00003 0.00000 0.00009 0.00000 -0.00009 + 254 2S -0.00007 0.00000 0.00022 0.00000 -0.00022 + 255 3S -0.00012 0.00000 0.00027 0.00000 -0.00010 + 256 4S 0.00002 0.00000 -0.00010 0.00000 0.00004 + 257 5S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 260 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 261 7PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 262 7PY 0.00001 0.00000 -0.00002 0.00000 0.00002 + 263 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 264 8PX 0.00000 -0.00003 0.00000 -0.00002 0.00000 + 265 8PY 0.00002 0.00000 -0.00002 0.00000 -0.00001 + 266 8PZ -0.00002 0.00000 0.00001 0.00000 0.00004 + 267 9PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 268 9PY 0.00000 0.00000 0.00002 0.00000 0.00001 + 269 9PZ -0.00002 0.00000 0.00005 0.00000 0.00006 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00001 0.00000 0.00001 0.00000 0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 283 12D+2 0.00001 0.00000 -0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00002 0.00000 -0.00007 0.00000 -0.00011 + 300 2S 0.00006 0.00000 -0.00017 0.00000 -0.00029 + 301 3S 0.00009 0.00000 -0.00023 0.00000 -0.00029 + 302 4S -0.00004 0.00000 0.00008 0.00000 0.00007 + 303 5S -0.00001 0.00000 0.00001 0.00000 0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 308 7PY 0.00001 0.00000 -0.00002 0.00000 -0.00003 + 309 7PZ 0.00001 0.00000 -0.00002 0.00000 -0.00001 + 310 8PX 0.00000 -0.00003 0.00000 -0.00002 0.00000 + 311 8PY 0.00001 0.00000 -0.00002 0.00000 -0.00003 + 312 8PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 + 313 9PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 + 314 9PY -0.00001 0.00000 0.00002 0.00000 -0.00001 + 315 9PZ 0.00004 0.00000 -0.00006 0.00000 -0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00001 0.00000 0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00001 0.00000 -0.00001 0.00000 -0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00001 0.00000 -0.00001 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00001 0.00000 0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 192 193 194 195 + 191 12D+2 0.00002 + 192 12D-2 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00015 0.00000 -0.00001 0.00000 0.00000 + 208 2S -0.00037 0.00000 -0.00002 0.00000 0.00000 + 209 3S -0.00024 0.00000 -0.00001 0.00000 0.00000 + 210 4S 0.00007 0.00000 0.00001 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ -0.00005 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00002 0.00000 0.00001 0.00000 0.00000 + 223 9PZ -0.00007 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00012 0.00000 -0.00001 0.00000 0.00000 + 254 2S -0.00032 0.00000 -0.00002 0.00000 -0.00001 + 255 3S -0.00025 0.00000 0.00000 0.00000 -0.00001 + 256 4S 0.00010 0.00000 0.00001 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00002 0.00000 0.00000 0.00000 0.00000 + 263 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 265 8PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00004 0.00000 0.00000 0.00000 -0.00001 + 300 2S 0.00010 0.00000 0.00001 0.00000 -0.00002 + 301 3S 0.00006 0.00000 0.00000 0.00000 -0.00001 + 302 4S -0.00008 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 311 8PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 312 8PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 197 198 199 200 + 196 13F+2 0.00000 + 197 13F-2 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00002 0.00000 0.00000 -0.00001 -0.00002 + 208 2S -0.00005 0.00000 0.00000 -0.00003 -0.00006 + 209 3S -0.00003 0.00000 0.00000 -0.00002 -0.00003 + 210 4S 0.00003 0.00000 0.00000 0.00002 0.00001 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00001 0.00000 0.00000 0.00001 0.00001 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 + 254 2S -0.00001 0.00000 0.00000 0.00000 -0.00010 + 255 3S 0.00002 0.00000 0.00000 0.00002 -0.00007 + 256 4S 0.00001 0.00000 0.00000 0.00000 0.00003 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00001 0.00000 0.00000 -0.00001 -0.00001 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 269 9PZ 0.00001 0.00000 0.00000 0.00001 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00001 0.00000 0.00000 0.00000 0.00003 + 300 2S 0.00002 0.00000 0.00000 0.00001 0.00007 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00003 + 302 4S 0.00000 0.00000 0.00000 0.00000 -0.00004 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -0.00001 0.00000 0.00000 0.00000 -0.00001 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 315 9PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 202 203 204 205 + 201 14F+1 0.00000 + 202 14F-1 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00005 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00003 0.00001 0.00000 0.00000 + 210 4S 0.00000 -0.00004 0.00003 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 219 8PY 0.00000 -0.00002 0.00002 0.00000 0.00000 + 220 8PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 -0.00002 0.00002 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00005 -0.00003 0.00000 0.00000 + 254 2S 0.00000 0.00013 -0.00007 0.00000 0.00000 + 255 3S 0.00000 0.00006 -0.00002 0.00000 0.00000 + 256 4S 0.00000 -0.00004 0.00003 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 265 8PY 0.00000 0.00001 -0.00002 0.00000 0.00000 + 266 8PZ 0.00000 -0.00002 0.00002 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 269 9PZ 0.00000 -0.00002 0.00002 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00003 0.00001 0.00000 0.00000 + 300 2S 0.00000 0.00007 0.00002 0.00000 0.00000 + 301 3S 0.00000 0.00008 -0.00003 0.00000 0.00000 + 302 4S 0.00000 -0.00001 -0.00001 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00001 0.00000 0.00000 0.00001 0.00000 + 311 8PY 0.00000 0.00001 -0.00002 0.00000 0.00000 + 312 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00001 -0.00001 0.00000 0.00000 + 315 9PZ 0.00000 0.00001 -0.00002 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 207 208 209 210 + 206 14F-3 0.00000 + 207 4 H 1S -0.00002 0.00537 + 208 2S -0.00006 0.01366 0.03475 + 209 3S -0.00004 0.00947 0.02408 0.01812 + 210 4S 0.00004 -0.00499 -0.01271 -0.00834 0.00528 + 211 5S 0.00000 -0.00009 -0.00022 -0.00022 0.00006 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00034 0.00085 0.00059 -0.00029 + 214 6PZ 0.00000 -0.00021 -0.00052 -0.00034 0.00023 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00094 0.00238 0.00173 -0.00081 + 217 7PZ 0.00000 -0.00060 -0.00153 -0.00107 0.00061 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00002 -0.00078 -0.00201 -0.00092 0.00103 + 220 8PZ 0.00000 0.00092 0.00235 0.00153 -0.00072 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00002 -0.00087 -0.00223 -0.00124 0.00121 + 223 9PZ 0.00000 0.00086 0.00222 0.00109 -0.00066 + 224 10D 0 0.00000 -0.00001 -0.00003 -0.00003 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 -0.00009 -0.00023 -0.00016 0.00009 + 227 10D+2 0.00000 -0.00007 -0.00018 -0.00013 0.00006 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 -0.00001 -0.00002 -0.00001 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 -0.00019 -0.00048 -0.00035 0.00017 + 232 11D+2 0.00000 -0.00019 -0.00048 -0.00036 0.00016 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00020 0.00051 0.00041 -0.00023 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.00014 -0.00036 -0.00025 0.00017 + 237 12D+2 0.00000 -0.00018 -0.00044 -0.00038 0.00010 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00002 0.00005 0.00004 -0.00002 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00001 0.00002 0.00001 0.00000 + 242 13F+2 0.00000 0.00004 0.00010 0.00007 -0.00004 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 -0.00003 -0.00009 -0.00007 0.00003 + 246 14F 0 0.00000 0.00000 0.00001 -0.00002 -0.00002 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00009 0.00022 0.00016 -0.00008 + 249 14F+2 0.00000 0.00012 0.00031 0.00021 -0.00011 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00009 -0.00022 -0.00015 0.00009 + 253 5 H 1S -0.00002 0.00060 0.00163 -0.00063 -0.00068 + 254 2S -0.00005 0.00163 0.00443 -0.00140 -0.00181 + 255 3S -0.00001 -0.00063 -0.00140 -0.00363 0.00109 + 256 4S 0.00002 -0.00068 -0.00181 0.00109 0.00109 + 257 5S 0.00000 0.00014 0.00037 0.00027 -0.00015 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 -0.00002 -0.00007 0.00004 0.00003 + 260 6PZ 0.00000 -0.00001 -0.00003 -0.00013 -0.00002 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00001 0.00002 0.00026 -0.00002 + 263 7PZ 0.00000 -0.00004 -0.00010 -0.00033 0.00001 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00001 0.00069 0.00180 0.00070 -0.00091 + 266 8PZ 0.00001 -0.00019 -0.00053 -0.00022 0.00027 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00035 0.00091 -0.00008 -0.00053 + 269 9PZ 0.00002 -0.00122 -0.00314 -0.00212 0.00124 + 270 10D 0 0.00000 -0.00001 -0.00001 -0.00002 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 -0.00001 0.00003 0.00001 + 273 10D+2 0.00000 -0.00001 -0.00002 0.00000 0.00001 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00001 0.00002 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 -0.00001 -0.00004 0.00003 0.00001 + 278 11D+2 0.00000 0.00002 0.00006 0.00009 -0.00004 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 -0.00007 -0.00017 -0.00023 0.00008 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00011 0.00029 0.00029 -0.00007 + 283 12D+2 0.00000 0.00004 0.00010 0.00006 -0.00008 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 -0.00001 -0.00002 -0.00001 0.00000 + 288 13F+2 0.00000 -0.00001 -0.00002 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 292 14F 0 0.00000 -0.00003 -0.00007 -0.00003 0.00004 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00003 0.00007 0.00008 -0.00001 + 295 14F+2 0.00000 -0.00001 -0.00002 0.00003 0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00001 -0.00003 -0.00001 + 299 6 H 1S 0.00000 -0.00048 -0.00133 0.00075 0.00067 + 300 2S 0.00001 -0.00133 -0.00361 0.00183 0.00186 + 301 3S -0.00003 0.00075 0.00183 0.00469 -0.00031 + 302 4S -0.00001 0.00067 0.00186 -0.00031 -0.00059 + 303 5S 0.00000 -0.00010 -0.00025 -0.00016 0.00013 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 -0.00002 -0.00006 0.00002 0.00003 + 306 6PZ 0.00000 -0.00003 -0.00007 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00026 0.00002 + 309 7PZ 0.00000 -0.00001 -0.00005 0.00016 -0.00001 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -0.00001 0.00080 0.00209 0.00107 -0.00085 + 312 8PZ 0.00000 0.00063 0.00160 0.00087 -0.00068 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00001 0.00032 0.00087 0.00018 -0.00027 + 315 9PZ -0.00002 0.00081 0.00208 0.00124 -0.00111 + 316 10D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 -0.00001 -0.00003 0.00001 0.00001 + 319 10D+2 0.00000 0.00001 0.00001 -0.00001 -0.00001 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00004 0.00010 0.00007 -0.00003 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 -0.00001 -0.00003 0.00005 0.00002 + 324 11D+2 0.00000 -0.00003 -0.00007 -0.00012 0.00002 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00009 0.00022 0.00027 -0.00010 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.00009 -0.00022 -0.00010 0.00004 + 329 12D+2 0.00000 -0.00012 -0.00032 -0.00025 0.00010 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00001 0.00002 0.00000 -0.00001 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00001 0.00001 0.00000 + 334 13F+2 0.00000 0.00000 0.00001 -0.00002 -0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00002 0.00000 + 338 14F 0 0.00000 0.00004 0.00010 0.00007 -0.00003 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 -0.00005 -0.00013 -0.00006 0.00004 + 341 14F+2 0.00000 0.00003 0.00007 0.00002 -0.00003 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00002 0.00005 0.00001 -0.00002 + 211 212 213 214 215 + 211 5S 0.00001 + 212 6PX 0.00000 0.00000 + 213 6PY -0.00001 0.00000 0.00002 + 214 6PZ 0.00000 0.00000 -0.00001 0.00001 + 215 7PX 0.00000 0.00001 0.00000 0.00000 0.00004 + 216 7PY -0.00002 0.00000 0.00006 -0.00003 0.00000 + 217 7PZ 0.00001 0.00000 -0.00004 0.00003 0.00000 + 218 8PX 0.00000 0.00003 0.00000 0.00000 0.00008 + 219 8PY -0.00003 0.00000 -0.00003 0.00004 0.00000 + 220 8PZ -0.00001 0.00000 0.00006 -0.00003 0.00000 + 221 9PX 0.00000 0.00001 0.00000 0.00000 0.00002 + 222 9PY -0.00001 0.00000 -0.00003 0.00005 0.00000 + 223 9PZ 0.00002 0.00000 0.00006 -0.00002 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 231 11D-1 0.00000 0.00000 -0.00001 0.00001 0.00000 + 232 11D+2 0.00001 0.00000 -0.00001 0.00001 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 234 12D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 236 12D-1 0.00000 0.00000 -0.00001 0.00001 0.00000 + 237 12D+2 0.00001 0.00000 -0.00001 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 253 5 H 1S 0.00014 0.00000 0.00002 0.00001 0.00000 + 254 2S 0.00037 0.00000 0.00007 0.00003 0.00000 + 255 3S 0.00027 0.00000 -0.00004 0.00013 0.00000 + 256 4S -0.00015 0.00000 -0.00003 0.00002 0.00000 + 257 5S 0.00000 0.00000 0.00001 -0.00001 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 259 6PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00001 0.00000 0.00000 0.00004 + 262 7PY -0.00002 0.00000 0.00000 -0.00001 0.00000 + 263 7PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00003 0.00000 0.00000 0.00008 + 265 8PY 0.00003 0.00000 0.00003 -0.00004 0.00000 + 266 8PZ -0.00003 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00001 0.00000 0.00000 0.00002 + 268 9PY 0.00003 0.00000 0.00002 -0.00002 0.00000 + 269 9PZ -0.00001 0.00000 -0.00006 0.00004 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 277 11D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 280 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 282 12D-1 -0.00001 0.00000 0.00001 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00010 0.00000 -0.00002 0.00003 0.00000 + 300 2S -0.00025 0.00000 -0.00006 0.00007 0.00000 + 301 3S -0.00016 0.00000 0.00002 0.00000 0.00000 + 302 4S 0.00013 0.00000 0.00003 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00001 0.00000 0.00000 0.00004 + 308 7PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 309 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00003 0.00000 0.00000 0.00008 + 311 8PY 0.00003 0.00000 0.00004 -0.00003 0.00000 + 312 8PZ 0.00000 0.00000 0.00004 -0.00003 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00002 + 314 9PY 0.00005 0.00000 0.00001 0.00000 0.00000 + 315 9PZ 0.00001 0.00000 0.00003 -0.00005 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 326 12D 0 -0.00001 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 328 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 217 218 219 220 + 216 7PY 0.00017 + 217 7PZ -0.00010 0.00007 + 218 8PX 0.00000 0.00000 0.00018 + 219 8PY -0.00009 0.00010 0.00000 0.00039 + 220 8PZ 0.00016 -0.00008 0.00000 -0.00014 0.00026 + 221 9PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 222 9PY -0.00011 0.00013 0.00000 0.00036 -0.00007 + 223 9PZ 0.00013 -0.00005 0.00000 -0.00024 0.00028 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 226 10D-1 -0.00002 0.00001 0.00000 0.00001 -0.00001 + 227 10D+2 -0.00001 0.00001 0.00000 0.00001 -0.00001 + 228 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 230 11D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 231 11D-1 -0.00003 0.00002 0.00000 0.00003 -0.00003 + 232 11D+2 -0.00003 0.00002 0.00000 0.00001 -0.00003 + 233 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 234 12D 0 0.00003 -0.00003 0.00000 -0.00003 0.00001 + 235 12D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 236 12D-1 -0.00002 0.00002 0.00000 0.00003 -0.00002 + 237 12D+2 -0.00004 0.00002 0.00000 -0.00002 -0.00003 + 238 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00001 0.00000 0.00000 -0.00001 0.00001 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 -0.00001 0.00000 0.00000 0.00000 -0.00001 + 246 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00002 -0.00001 0.00000 -0.00001 0.00002 + 249 14F+2 0.00002 -0.00001 0.00000 -0.00002 0.00002 + 250 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.00001 0.00001 0.00000 0.00002 -0.00001 + 253 5 H 1S -0.00001 0.00004 0.00000 -0.00069 0.00019 + 254 2S -0.00002 0.00010 0.00000 -0.00180 0.00053 + 255 3S -0.00026 0.00033 0.00000 -0.00070 0.00022 + 256 4S 0.00002 -0.00001 0.00000 0.00091 -0.00027 + 257 5S 0.00002 -0.00002 0.00000 -0.00003 0.00003 + 258 6PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00003 0.00000 + 260 6PZ -0.00001 0.00000 0.00000 -0.00004 0.00000 + 261 7PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 262 7PY 0.00002 -0.00002 0.00000 0.00007 0.00000 + 263 7PZ -0.00002 0.00002 0.00000 -0.00008 0.00001 + 264 8PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 265 8PY 0.00007 -0.00008 0.00000 -0.00038 0.00016 + 266 8PZ 0.00000 0.00001 0.00000 0.00016 0.00001 + 267 9PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 268 9PY 0.00002 -0.00003 0.00000 -0.00032 0.00014 + 269 9PZ -0.00019 0.00013 0.00000 0.00028 -0.00015 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 274 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 276 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00002 -0.00001 + 278 11D+2 0.00001 -0.00001 0.00000 0.00001 0.00000 + 279 11D-2 0.00000 0.00000 -0.00003 0.00000 0.00000 + 280 12D 0 -0.00002 0.00002 0.00000 -0.00002 0.00002 + 281 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 282 12D-1 0.00003 -0.00001 0.00000 0.00003 0.00002 + 283 12D+2 0.00000 -0.00001 0.00000 -0.00003 0.00001 + 284 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 294 14F-1 0.00001 0.00000 0.00000 0.00001 0.00001 + 295 14F+2 0.00000 0.00000 0.00000 0.00002 0.00000 + 296 14F-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 299 6 H 1S 0.00000 0.00001 0.00000 0.00080 -0.00063 + 300 2S 0.00000 0.00005 0.00000 0.00209 -0.00160 + 301 3S 0.00026 -0.00016 0.00000 0.00107 -0.00087 + 302 4S 0.00002 0.00001 0.00000 -0.00085 0.00068 + 303 5S -0.00001 0.00001 0.00000 0.00003 0.00000 + 304 6PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00004 -0.00004 + 306 6PZ 0.00000 0.00000 0.00000 0.00003 -0.00003 + 307 7PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 308 7PY 0.00001 -0.00001 0.00000 0.00010 -0.00010 + 309 7PZ 0.00001 -0.00001 0.00000 0.00007 -0.00008 + 310 8PX 0.00000 0.00000 0.00018 0.00000 0.00000 + 311 8PY 0.00010 -0.00007 0.00000 -0.00034 0.00019 + 312 8PZ 0.00010 -0.00008 0.00000 -0.00019 0.00018 + 313 9PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 314 9PY 0.00002 0.00000 0.00000 -0.00026 0.00016 + 315 9PZ 0.00010 -0.00012 0.00000 -0.00035 0.00013 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00001 -0.00001 + 319 10D+2 0.00000 0.00000 0.00000 -0.00001 0.00001 + 320 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 321 11D 0 0.00001 0.00000 0.00000 0.00000 0.00001 + 322 11D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00003 -0.00002 + 324 11D+2 -0.00001 0.00000 0.00000 -0.00002 0.00002 + 325 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 326 12D 0 0.00002 -0.00002 0.00000 0.00002 -0.00001 + 327 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 328 12D-1 -0.00002 0.00000 0.00000 0.00001 -0.00004 + 329 12D+2 -0.00002 0.00001 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 338 14F 0 0.00001 0.00000 0.00000 -0.00001 0.00001 + 339 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 340 14F-1 -0.00001 0.00000 0.00000 0.00001 -0.00002 + 341 14F+2 0.00000 0.00000 0.00000 -0.00002 0.00002 + 342 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00001 + 221 222 223 224 225 + 221 9PX 0.00001 + 222 9PY 0.00000 0.00042 + 223 9PZ 0.00000 -0.00009 0.00050 + 224 10D 0 0.00000 0.00000 -0.00001 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00002 -0.00001 0.00000 0.00000 + 227 10D+2 0.00000 0.00001 -0.00001 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 230 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00003 -0.00003 0.00000 0.00000 + 232 11D+2 0.00000 0.00002 -0.00002 0.00000 0.00000 + 233 11D-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 -0.00006 -0.00001 0.00000 0.00000 + 235 12D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00004 0.00001 0.00000 0.00000 + 237 12D+2 0.00000 -0.00002 -0.00002 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 -0.00001 0.00001 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00001 -0.00001 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00001 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 -0.00001 0.00001 0.00000 0.00000 + 249 14F+2 0.00000 -0.00002 0.00002 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00002 -0.00001 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00035 0.00122 -0.00001 0.00000 + 254 2S 0.00000 -0.00091 0.00314 -0.00001 0.00000 + 255 3S 0.00000 0.00008 0.00212 -0.00002 0.00000 + 256 4S 0.00000 0.00053 -0.00124 0.00000 0.00000 + 257 5S 0.00000 -0.00003 0.00001 0.00000 0.00000 + 258 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00002 -0.00006 0.00000 0.00000 + 260 6PZ 0.00000 -0.00002 0.00004 0.00000 0.00000 + 261 7PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00002 -0.00019 0.00000 0.00000 + 263 7PZ 0.00000 -0.00003 0.00013 0.00000 0.00000 + 264 8PX 0.00005 0.00000 0.00000 0.00000 -0.00001 + 265 8PY 0.00000 -0.00032 0.00028 0.00000 0.00000 + 266 8PZ 0.00000 0.00014 -0.00015 0.00000 0.00000 + 267 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 -0.00021 0.00031 0.00000 0.00000 + 269 9PZ 0.00000 0.00031 -0.00025 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00001 -0.00002 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00001 0.00001 0.00000 0.00000 + 276 11D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00001 -0.00005 0.00000 0.00000 + 278 11D+2 0.00000 -0.00001 -0.00004 0.00000 0.00000 + 279 11D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00002 0.00006 0.00000 0.00000 + 281 12D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 283 12D+2 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 292 14F 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 295 14F+2 0.00000 0.00001 -0.00002 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00002 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00032 -0.00081 0.00000 0.00000 + 300 2S 0.00000 0.00087 -0.00208 0.00000 0.00000 + 301 3S 0.00000 0.00018 -0.00124 -0.00001 0.00000 + 302 4S 0.00000 -0.00027 0.00111 0.00000 0.00000 + 303 5S 0.00000 0.00005 -0.00001 0.00000 0.00000 + 304 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00001 -0.00003 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 307 7PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00002 -0.00010 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 + 310 8PX 0.00005 0.00000 0.00000 0.00000 -0.00001 + 311 8PY 0.00000 -0.00026 0.00035 0.00000 0.00000 + 312 8PZ 0.00000 -0.00016 0.00013 0.00000 0.00000 + 313 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00011 0.00038 0.00000 0.00000 + 315 9PZ 0.00000 -0.00038 0.00004 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00001 -0.00003 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 325 11D-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 -0.00002 -0.00005 0.00000 0.00000 + 327 12D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.00001 -0.00006 0.00000 0.00000 + 329 12D+2 0.00000 0.00002 -0.00003 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 338 14F 0 0.00000 -0.00001 0.00001 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 341 14F+2 0.00000 -0.00001 0.00002 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 226 227 228 229 230 + 226 10D-1 0.00000 + 227 10D+2 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 + 254 2S -0.00001 -0.00002 0.00000 0.00002 0.00000 + 255 3S 0.00003 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00001 0.00001 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00001 0.00000 -0.00002 + 265 8PY -0.00001 -0.00001 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 268 9PY -0.00001 0.00000 0.00000 -0.00001 0.00000 + 269 9PZ 0.00002 0.00001 0.00000 -0.00001 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00001 0.00001 0.00000 0.00004 0.00000 + 300 2S 0.00003 0.00001 0.00000 0.00010 0.00000 + 301 3S -0.00001 -0.00001 0.00000 0.00007 0.00000 + 302 4S -0.00001 -0.00001 0.00000 -0.00003 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 308 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00001 0.00000 -0.00002 + 311 8PY -0.00001 -0.00001 0.00000 0.00000 0.00000 + 312 8PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 232 233 234 235 + 231 11D-1 0.00001 + 232 11D+2 0.00001 0.00001 + 233 11D-2 0.00000 0.00000 0.00000 + 234 12D 0 -0.00001 -0.00001 0.00000 0.00002 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 237 12D+2 0.00001 0.00001 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00001 0.00002 0.00000 -0.00007 0.00000 + 254 2S -0.00004 0.00006 0.00000 -0.00017 0.00000 + 255 3S 0.00003 0.00009 0.00000 -0.00023 0.00000 + 256 4S 0.00001 -0.00004 0.00000 0.00008 0.00000 + 257 5S -0.00001 -0.00001 0.00000 0.00001 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00001 0.00000 -0.00001 + 262 7PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 263 7PZ 0.00000 0.00001 0.00000 -0.00002 0.00000 + 264 8PX 0.00000 0.00000 0.00003 0.00000 -0.00002 + 265 8PY -0.00002 -0.00001 0.00000 0.00002 0.00000 + 266 8PZ 0.00001 0.00000 0.00000 -0.00002 0.00000 + 267 9PX 0.00000 0.00000 0.00001 0.00000 -0.00001 + 268 9PY -0.00001 0.00001 0.00000 -0.00002 0.00000 + 269 9PZ 0.00005 0.00004 0.00000 -0.00006 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00001 0.00000 -0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00001 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00001 -0.00003 0.00000 0.00009 0.00000 + 300 2S 0.00003 -0.00007 0.00000 0.00022 0.00000 + 301 3S -0.00005 -0.00012 0.00000 0.00027 0.00000 + 302 4S -0.00002 0.00002 0.00000 -0.00010 0.00000 + 303 5S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 -0.00001 + 308 7PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 310 8PX 0.00000 0.00000 0.00003 0.00000 -0.00002 + 311 8PY -0.00003 -0.00002 0.00000 0.00002 0.00000 + 312 8PZ -0.00002 -0.00002 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00001 0.00000 -0.00001 + 314 9PY -0.00001 0.00000 0.00000 -0.00002 0.00000 + 315 9PZ -0.00003 -0.00002 0.00000 0.00005 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 329 12D+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 237 238 239 240 + 236 12D-1 0.00001 + 237 12D+2 0.00000 0.00002 + 238 12D-2 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00011 0.00004 0.00000 0.00000 0.00000 + 254 2S 0.00029 0.00010 0.00000 0.00001 0.00000 + 255 3S 0.00029 0.00006 0.00000 0.00000 0.00000 + 256 4S -0.00007 -0.00008 0.00000 0.00000 0.00000 + 257 5S -0.00001 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00001 0.00001 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 265 8PY -0.00003 0.00003 0.00000 0.00000 0.00000 + 266 8PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00001 0.00003 0.00000 0.00000 0.00000 + 269 9PZ 0.00001 0.00003 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00001 0.00001 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 283 12D+2 -0.00001 0.00001 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00009 -0.00012 0.00000 -0.00001 0.00000 + 300 2S 0.00022 -0.00032 0.00000 -0.00002 0.00000 + 301 3S 0.00010 -0.00025 0.00000 0.00000 0.00000 + 302 4S -0.00004 0.00010 0.00000 0.00001 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00001 -0.00001 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00002 -0.00002 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 311 8PY -0.00001 0.00001 0.00000 0.00000 0.00000 + 312 8PZ -0.00004 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00001 0.00002 0.00000 0.00000 0.00000 + 315 9PZ -0.00006 0.00003 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 242 243 244 245 + 241 13F-1 0.00000 + 242 13F+2 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 + 254 2S 0.00002 0.00002 0.00000 0.00000 -0.00001 + 255 3S 0.00001 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 + 301 3S 0.00001 0.00002 0.00000 0.00000 -0.00002 + 302 4S 0.00000 0.00001 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 247 248 249 250 + 246 14F 0 0.00000 + 247 14F+1 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00003 0.00000 -0.00003 0.00001 0.00000 + 254 2S 0.00007 0.00000 -0.00007 0.00002 0.00000 + 255 3S 0.00003 0.00000 -0.00008 -0.00003 0.00000 + 256 4S -0.00004 0.00000 0.00001 -0.00001 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00001 0.00000 0.00000 -0.00001 + 265 8PY 0.00001 0.00000 0.00001 0.00002 0.00000 + 266 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00002 0.00000 0.00001 0.00001 0.00000 + 269 9PZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00004 0.00000 -0.00005 -0.00003 0.00000 + 300 2S -0.00010 0.00000 -0.00013 -0.00007 0.00000 + 301 3S -0.00007 0.00000 -0.00006 -0.00002 0.00000 + 302 4S 0.00003 0.00000 0.00004 0.00003 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.00001 0.00000 -0.00001 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00001 0.00000 0.00000 -0.00001 + 311 8PY 0.00001 0.00000 0.00001 0.00002 0.00000 + 312 8PZ 0.00001 0.00000 0.00002 0.00002 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00001 0.00000 0.00000 0.00001 0.00000 + 315 9PZ 0.00001 0.00000 0.00002 0.00002 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 252 253 254 255 + 251 14F+3 0.00000 + 252 14F-3 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00537 + 254 2S 0.00000 -0.00001 0.01366 0.03475 + 255 3S 0.00000 0.00003 0.00947 0.02408 0.01812 + 256 4S 0.00000 0.00001 -0.00499 -0.01271 -0.00834 + 257 5S 0.00000 0.00000 -0.00009 -0.00022 -0.00022 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 -0.00034 -0.00085 -0.00059 + 260 6PZ 0.00000 0.00000 0.00021 0.00052 0.00034 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 -0.00094 -0.00238 -0.00173 + 263 7PZ 0.00000 0.00000 0.00060 0.00153 0.00107 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 -0.00001 0.00078 0.00201 0.00092 + 266 8PZ 0.00000 0.00000 -0.00092 -0.00235 -0.00153 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 -0.00001 0.00087 0.00223 0.00124 + 269 9PZ 0.00000 0.00002 -0.00086 -0.00222 -0.00109 + 270 10D 0 0.00000 0.00000 -0.00001 -0.00003 -0.00003 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 -0.00009 -0.00023 -0.00016 + 273 10D+2 0.00000 0.00000 -0.00007 -0.00018 -0.00013 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00001 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 -0.00019 -0.00048 -0.00035 + 278 11D+2 0.00000 0.00000 -0.00019 -0.00048 -0.00036 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00020 0.00051 0.00041 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 -0.00014 -0.00036 -0.00025 + 283 12D+2 0.00000 0.00000 -0.00018 -0.00044 -0.00038 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 -0.00002 -0.00005 -0.00004 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 -0.00001 -0.00002 -0.00001 + 288 13F+2 0.00000 0.00000 -0.00004 -0.00010 -0.00007 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00003 0.00009 0.00007 + 292 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00002 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 -0.00009 -0.00022 -0.00016 + 295 14F+2 0.00000 0.00000 -0.00012 -0.00031 -0.00021 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00009 0.00022 0.00015 + 299 6 H 1S 0.00000 0.00002 -0.00077 -0.00215 -0.00116 + 300 2S 0.00000 0.00005 -0.00215 -0.00590 -0.00317 + 301 3S 0.00000 0.00001 -0.00116 -0.00317 -0.00205 + 302 4S 0.00000 -0.00002 0.00210 0.00555 0.00388 + 303 5S 0.00000 0.00000 -0.00011 -0.00028 -0.00013 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00007 0.00016 0.00012 + 306 6PZ 0.00000 0.00000 -0.00009 -0.00023 -0.00019 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00003 0.00004 0.00006 + 309 7PZ 0.00000 0.00000 -0.00020 -0.00054 -0.00042 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 -0.00001 0.00098 0.00254 0.00148 + 312 8PZ 0.00000 -0.00001 -0.00018 -0.00042 -0.00062 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00119 0.00307 0.00215 + 315 9PZ 0.00000 -0.00002 -0.00024 -0.00056 -0.00105 + 316 10D 0 0.00000 0.00000 -0.00002 -0.00005 -0.00004 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 -0.00002 -0.00006 -0.00004 + 319 10D+2 0.00000 0.00000 -0.00001 -0.00001 -0.00002 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 -0.00003 -0.00008 -0.00007 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 -0.00004 -0.00010 -0.00006 + 324 11D+2 0.00000 0.00000 0.00002 0.00004 0.00004 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 -0.00018 -0.00046 -0.00038 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 -0.00011 -0.00027 -0.00021 + 329 12D+2 0.00000 0.00000 -0.00015 -0.00037 -0.00024 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00001 0.00002 0.00001 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00002 0.00005 0.00003 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00001 0.00003 0.00002 + 338 14F 0 0.00000 0.00000 0.00002 0.00006 0.00003 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 -0.00002 -0.00005 -0.00003 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00002 0.00006 0.00004 + 256 257 258 259 260 + 256 4S 0.00528 + 257 5S 0.00006 0.00001 + 258 6PX 0.00000 0.00000 0.00000 + 259 6PY 0.00029 0.00001 0.00000 0.00002 + 260 6PZ -0.00023 0.00000 0.00000 -0.00001 0.00001 + 261 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 262 7PY 0.00081 0.00002 0.00000 0.00006 -0.00003 + 263 7PZ -0.00061 -0.00001 0.00000 -0.00004 0.00003 + 264 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 265 8PY -0.00103 0.00003 0.00000 -0.00003 0.00004 + 266 8PZ 0.00072 0.00001 0.00000 0.00006 -0.00003 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY -0.00121 0.00001 0.00000 -0.00003 0.00005 + 269 9PZ 0.00066 -0.00002 0.00000 0.00006 -0.00002 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00009 0.00000 0.00000 0.00001 0.00000 + 273 10D+2 0.00006 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00017 0.00000 0.00000 0.00001 -0.00001 + 278 11D+2 0.00016 0.00001 0.00000 0.00001 -0.00001 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 -0.00023 0.00000 0.00000 -0.00001 0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00017 0.00000 0.00000 0.00001 -0.00001 + 283 12D+2 0.00010 0.00001 0.00000 0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00004 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 -0.00003 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00008 0.00000 0.00000 0.00001 0.00000 + 295 14F+2 0.00011 0.00000 0.00000 0.00001 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00009 0.00000 0.00000 -0.00001 0.00000 + 299 6 H 1S 0.00210 -0.00011 0.00000 -0.00007 -0.00009 + 300 2S 0.00555 -0.00028 0.00000 -0.00016 -0.00023 + 301 3S 0.00388 -0.00013 0.00000 -0.00012 -0.00019 + 302 4S -0.00291 0.00008 0.00000 -0.00002 0.00011 + 303 5S 0.00008 0.00000 0.00000 0.00001 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00002 -0.00001 0.00000 -0.00001 0.00000 + 306 6PZ 0.00011 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 308 7PY 0.00023 -0.00002 0.00000 -0.00002 -0.00001 + 309 7PZ 0.00031 -0.00001 0.00000 0.00000 -0.00001 + 310 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 311 8PY -0.00102 0.00002 0.00000 -0.00005 0.00003 + 312 8PZ -0.00015 0.00004 0.00000 0.00003 0.00000 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY -0.00117 0.00001 0.00000 -0.00006 0.00004 + 315 9PZ -0.00009 0.00006 0.00000 0.00003 0.00000 + 316 10D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 -0.00007 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00021 0.00000 0.00000 0.00001 -0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00012 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00007 0.00000 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 -0.00003 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00002 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 -0.00003 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.00004 0.00000 0.00000 0.00000 0.00000 + 261 262 263 264 265 + 261 7PX 0.00004 + 262 7PY 0.00000 0.00017 + 263 7PZ 0.00000 -0.00010 0.00007 + 264 8PX 0.00008 0.00000 0.00000 0.00018 + 265 8PY 0.00000 -0.00009 0.00010 0.00000 0.00039 + 266 8PZ 0.00000 0.00016 -0.00008 0.00000 -0.00014 + 267 9PX 0.00002 0.00000 0.00000 0.00005 0.00000 + 268 9PY 0.00000 -0.00011 0.00013 0.00000 0.00036 + 269 9PZ 0.00000 0.00013 -0.00005 0.00000 -0.00024 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 272 10D-1 0.00000 0.00002 -0.00001 0.00000 -0.00001 + 273 10D+2 0.00000 0.00001 -0.00001 0.00000 -0.00001 + 274 10D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00001 0.00000 0.00000 0.00002 0.00000 + 277 11D-1 0.00000 0.00003 -0.00002 0.00000 -0.00003 + 278 11D+2 0.00000 0.00003 -0.00002 0.00000 -0.00001 + 279 11D-2 -0.00001 0.00000 0.00000 -0.00003 0.00000 + 280 12D 0 0.00000 -0.00003 0.00003 0.00000 0.00003 + 281 12D+1 0.00001 0.00000 0.00000 0.00002 0.00000 + 282 12D-1 0.00000 0.00002 -0.00002 0.00000 -0.00003 + 283 12D+2 0.00000 0.00004 -0.00002 0.00000 0.00002 + 284 12D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00000 -0.00001 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 293 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 294 14F-1 0.00000 0.00002 -0.00001 0.00000 -0.00001 + 295 14F+2 0.00000 0.00002 -0.00001 0.00000 -0.00002 + 296 14F-2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00001 0.00001 0.00000 0.00002 + 299 6 H 1S 0.00000 -0.00003 -0.00020 0.00000 -0.00098 + 300 2S 0.00000 -0.00004 -0.00054 0.00000 -0.00254 + 301 3S 0.00000 -0.00006 -0.00042 0.00000 -0.00148 + 302 4S 0.00000 -0.00023 0.00031 0.00000 0.00102 + 303 5S 0.00000 0.00002 -0.00001 0.00000 -0.00002 + 304 6PX 0.00001 0.00000 0.00000 0.00003 0.00000 + 305 6PY 0.00000 -0.00002 0.00000 0.00000 -0.00005 + 306 6PZ 0.00000 0.00001 -0.00001 0.00000 -0.00003 + 307 7PX 0.00004 0.00000 0.00000 0.00008 0.00000 + 308 7PY 0.00000 -0.00003 -0.00002 0.00000 -0.00014 + 309 7PZ 0.00000 0.00002 -0.00004 0.00000 -0.00010 + 310 8PX 0.00008 0.00000 0.00000 0.00018 0.00000 + 311 8PY 0.00000 -0.00014 0.00010 0.00000 0.00035 + 312 8PZ 0.00000 0.00008 -0.00001 0.00000 0.00021 + 313 9PX 0.00002 0.00000 0.00000 0.00005 0.00000 + 314 9PY 0.00000 -0.00019 0.00013 0.00000 0.00029 + 315 9PZ 0.00000 0.00010 -0.00003 0.00000 0.00032 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 320 10D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 321 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 322 11D+1 0.00001 0.00000 0.00000 0.00002 0.00000 + 323 11D-1 0.00000 0.00000 -0.00001 0.00000 -0.00004 + 324 11D+2 0.00000 0.00000 0.00001 0.00000 0.00003 + 325 11D-2 0.00001 0.00000 0.00000 0.00003 0.00000 + 326 12D 0 0.00000 0.00003 -0.00003 0.00000 -0.00003 + 327 12D+1 0.00001 0.00000 0.00000 0.00002 0.00000 + 328 12D-1 0.00000 0.00002 -0.00001 0.00000 -0.00002 + 329 12D+2 0.00000 0.00003 -0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00001 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00002 + 342 14F-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00002 + 266 267 268 269 270 + 266 8PZ 0.00026 + 267 9PX 0.00000 0.00001 + 268 9PY -0.00007 0.00000 0.00042 + 269 9PZ 0.00028 0.00000 -0.00009 0.00050 + 270 10D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00001 0.00000 -0.00002 0.00001 0.00000 + 273 10D+2 0.00001 0.00000 -0.00001 0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00001 0.00000 0.00000 0.00001 0.00000 + 276 11D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 277 11D-1 0.00003 0.00000 -0.00003 0.00003 0.00000 + 278 11D+2 0.00003 0.00000 -0.00002 0.00002 0.00000 + 279 11D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 280 12D 0 -0.00001 0.00000 0.00006 0.00001 0.00000 + 281 12D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 282 12D-1 0.00002 0.00000 -0.00004 -0.00001 0.00000 + 283 12D+2 0.00003 0.00000 0.00002 0.00002 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00001 0.00000 -0.00001 0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 -0.00001 0.00000 0.00001 -0.00001 0.00000 + 292 14F 0 0.00000 0.00000 -0.00001 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00002 0.00000 -0.00001 0.00001 0.00000 + 295 14F+2 0.00002 0.00000 -0.00002 0.00002 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00001 0.00000 0.00002 -0.00001 0.00000 + 299 6 H 1S -0.00018 0.00000 -0.00119 -0.00024 -0.00002 + 300 2S -0.00042 0.00000 -0.00307 -0.00056 -0.00005 + 301 3S -0.00062 0.00000 -0.00215 -0.00105 -0.00004 + 302 4S -0.00015 0.00000 0.00117 -0.00009 0.00001 + 303 5S 0.00004 0.00000 -0.00001 0.00006 0.00000 + 304 6PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 305 6PY -0.00003 0.00000 -0.00006 -0.00003 0.00000 + 306 6PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 + 307 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 308 7PY -0.00008 0.00000 -0.00019 -0.00010 0.00000 + 309 7PZ -0.00001 0.00000 -0.00013 -0.00003 0.00000 + 310 8PX 0.00000 0.00005 0.00000 0.00000 0.00000 + 311 8PY -0.00021 0.00000 0.00029 -0.00032 0.00000 + 312 8PZ 0.00009 0.00000 0.00021 -0.00002 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 314 9PY -0.00021 0.00000 0.00029 -0.00022 0.00000 + 315 9PZ -0.00002 0.00000 0.00022 -0.00018 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 319 10D+2 0.00001 0.00000 0.00001 0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 323 11D-1 -0.00001 0.00000 -0.00005 -0.00001 0.00000 + 324 11D+2 0.00001 0.00000 0.00004 0.00003 0.00000 + 325 11D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 326 12D 0 0.00001 0.00000 -0.00006 -0.00002 0.00000 + 327 12D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 -0.00004 0.00001 0.00000 + 329 12D+2 0.00005 0.00000 0.00002 0.00007 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 338 14F 0 -0.00001 0.00000 0.00000 -0.00002 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00001 0.00000 -0.00002 0.00000 0.00000 + 341 14F+2 0.00001 0.00000 0.00002 0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00002 0.00000 0.00000 + 271 272 273 274 275 + 271 10D+1 0.00000 + 272 10D-1 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00002 -0.00001 0.00000 -0.00003 + 300 2S 0.00000 0.00006 -0.00001 0.00000 -0.00008 + 301 3S 0.00000 0.00004 -0.00002 0.00000 -0.00007 + 302 4S 0.00000 -0.00004 -0.00001 0.00000 0.00002 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00001 0.00000 0.00000 -0.00001 0.00000 + 311 8PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00001 0.00000 0.00001 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 277 278 279 280 + 276 11D+1 0.00000 + 277 11D-1 0.00000 0.00001 + 278 11D+2 0.00000 0.00001 0.00001 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 -0.00001 -0.00001 0.00000 0.00002 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 283 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00004 0.00002 0.00000 -0.00018 + 300 2S 0.00000 0.00010 0.00004 0.00000 -0.00046 + 301 3S 0.00000 0.00006 0.00004 0.00000 -0.00038 + 302 4S 0.00000 -0.00009 -0.00007 0.00000 0.00021 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 307 7PX 0.00001 0.00000 0.00000 -0.00001 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 309 7PZ 0.00000 0.00001 0.00001 0.00000 -0.00003 + 310 8PX 0.00002 0.00000 0.00000 -0.00003 0.00000 + 311 8PY 0.00000 -0.00004 -0.00003 0.00000 0.00003 + 312 8PZ 0.00000 0.00001 0.00001 0.00000 0.00001 + 313 9PX 0.00001 0.00000 0.00000 -0.00001 0.00000 + 314 9PY 0.00000 -0.00005 -0.00004 0.00000 0.00006 + 315 9PZ 0.00000 0.00001 0.00003 0.00000 -0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00001 0.00001 0.00000 -0.00002 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 282 283 284 285 + 281 12D+1 0.00000 + 282 12D-1 0.00000 0.00001 + 283 12D+2 0.00000 0.00000 0.00002 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00011 -0.00015 0.00000 0.00001 + 300 2S 0.00000 0.00027 -0.00037 0.00000 0.00002 + 301 3S 0.00000 0.00021 -0.00024 0.00000 0.00001 + 302 4S 0.00000 -0.00012 0.00007 0.00000 -0.00001 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00002 -0.00003 0.00000 0.00000 + 309 7PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 + 310 8PX 0.00002 0.00000 0.00000 -0.00001 0.00000 + 311 8PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00005 0.00000 0.00000 + 313 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00004 -0.00002 0.00000 -0.00001 + 315 9PZ 0.00000 -0.00001 0.00007 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 287 288 289 290 + 286 13F+1 0.00000 + 287 13F-1 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00005 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00003 0.00000 0.00000 + 302 4S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 292 293 294 295 + 291 13F-3 0.00000 + 292 14F 0 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00001 0.00002 0.00000 0.00002 0.00000 + 300 2S -0.00003 0.00006 0.00000 0.00005 0.00000 + 301 3S -0.00002 0.00003 0.00000 0.00003 -0.00001 + 302 4S 0.00002 -0.00001 0.00000 -0.00004 -0.00003 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 311 8PY 0.00001 -0.00001 0.00000 -0.00002 -0.00002 + 312 8PZ 0.00000 -0.00001 0.00000 0.00001 0.00001 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00001 0.00000 0.00000 -0.00002 -0.00002 + 315 9PZ 0.00000 -0.00002 0.00000 0.00000 0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 297 298 299 300 + 296 14F-2 0.00000 + 297 14F+3 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 -0.00002 0.00537 + 300 2S 0.00000 0.00000 -0.00006 0.01366 0.03475 + 301 3S 0.00000 0.00000 -0.00004 0.00947 0.02408 + 302 4S 0.00000 0.00000 0.00004 -0.00499 -0.01271 + 303 5S 0.00000 0.00000 0.00000 -0.00009 -0.00022 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00034 0.00085 + 306 6PZ 0.00000 0.00000 0.00000 0.00021 0.00052 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00094 0.00238 + 309 7PZ 0.00000 0.00000 0.00000 0.00060 0.00153 + 310 8PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00002 -0.00078 -0.00201 + 312 8PZ 0.00000 0.00000 0.00000 -0.00092 -0.00235 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00002 -0.00087 -0.00223 + 315 9PZ 0.00000 0.00000 0.00000 -0.00086 -0.00222 + 316 10D 0 0.00000 0.00000 0.00000 -0.00001 -0.00003 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00009 0.00023 + 319 10D+2 0.00000 0.00000 0.00000 -0.00007 -0.00018 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 -0.00001 -0.00002 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00019 0.00048 + 324 11D+2 0.00000 0.00000 0.00000 -0.00019 -0.00048 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00020 0.00051 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00014 0.00036 + 329 12D+2 0.00000 0.00000 0.00000 -0.00018 -0.00044 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 -0.00002 -0.00005 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00001 0.00002 + 334 13F+2 0.00000 0.00000 0.00000 -0.00004 -0.00010 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 -0.00003 -0.00009 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00009 0.00022 + 341 14F+2 0.00000 0.00000 0.00000 -0.00012 -0.00031 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00009 -0.00022 + 301 302 303 304 305 + 301 3S 0.01812 + 302 4S -0.00834 0.00528 + 303 5S -0.00022 0.00006 0.00001 + 304 6PX 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00059 -0.00029 -0.00001 0.00000 0.00002 + 306 6PZ 0.00034 -0.00023 0.00000 0.00000 0.00001 + 307 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 308 7PY 0.00173 -0.00081 -0.00002 0.00000 0.00006 + 309 7PZ 0.00107 -0.00061 -0.00001 0.00000 0.00004 + 310 8PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 311 8PY -0.00092 0.00103 -0.00003 0.00000 -0.00003 + 312 8PZ -0.00153 0.00072 0.00001 0.00000 -0.00006 + 313 9PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 314 9PY -0.00124 0.00121 -0.00001 0.00000 -0.00003 + 315 9PZ -0.00109 0.00066 -0.00002 0.00000 -0.00006 + 316 10D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00016 -0.00009 0.00000 0.00000 0.00001 + 319 10D+2 -0.00013 0.00006 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00035 -0.00017 0.00000 0.00000 0.00001 + 324 11D+2 -0.00036 0.00016 0.00001 0.00000 -0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00041 -0.00023 0.00000 0.00000 0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00025 -0.00017 0.00000 0.00000 0.00001 + 329 12D+2 -0.00038 0.00010 0.00001 0.00000 -0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 -0.00004 0.00002 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 -0.00007 0.00004 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 -0.00007 0.00003 0.00000 0.00000 0.00000 + 338 14F 0 0.00002 0.00002 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00016 -0.00008 0.00000 0.00000 0.00001 + 341 14F+2 -0.00021 0.00011 0.00000 0.00000 -0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.00015 0.00009 0.00000 0.00000 -0.00001 + 306 307 308 309 310 + 306 6PZ 0.00001 + 307 7PX 0.00000 0.00004 + 308 7PY 0.00003 0.00000 0.00017 + 309 7PZ 0.00003 0.00000 0.00010 0.00007 + 310 8PX 0.00000 0.00008 0.00000 0.00000 0.00018 + 311 8PY -0.00004 0.00000 -0.00009 -0.00010 0.00000 + 312 8PZ -0.00003 0.00000 -0.00016 -0.00008 0.00000 + 313 9PX 0.00000 0.00002 0.00000 0.00000 0.00005 + 314 9PY -0.00005 0.00000 -0.00011 -0.00013 0.00000 + 315 9PZ -0.00002 0.00000 -0.00013 -0.00005 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 318 10D-1 0.00000 0.00000 0.00002 0.00001 0.00000 + 319 10D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 323 11D-1 0.00001 0.00000 0.00003 0.00002 0.00000 + 324 11D+2 -0.00001 0.00000 -0.00003 -0.00002 0.00000 + 325 11D-2 0.00000 0.00001 0.00000 0.00000 0.00003 + 326 12D 0 0.00001 0.00000 0.00003 0.00003 0.00000 + 327 12D+1 0.00000 0.00001 0.00000 0.00000 0.00002 + 328 12D-1 0.00001 0.00000 0.00002 0.00002 0.00000 + 329 12D+2 0.00000 0.00000 -0.00004 -0.00002 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 340 14F-1 0.00000 0.00000 0.00002 0.00001 0.00000 + 341 14F+2 0.00000 0.00000 -0.00002 -0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 311 312 313 314 315 + 311 8PY 0.00039 + 312 8PZ 0.00014 0.00026 + 313 9PX 0.00000 0.00000 0.00001 + 314 9PY 0.00036 0.00007 0.00000 0.00042 + 315 9PZ 0.00024 0.00028 0.00000 0.00009 0.00050 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 + 319 10D+2 0.00001 0.00001 0.00000 0.00001 0.00001 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 323 11D-1 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 + 324 11D+2 0.00001 0.00003 0.00000 0.00002 0.00002 + 325 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 326 12D 0 -0.00003 -0.00001 0.00000 -0.00006 0.00001 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 -0.00003 -0.00002 0.00000 -0.00004 0.00001 + 329 12D+2 -0.00002 0.00003 0.00000 -0.00002 0.00002 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00001 0.00001 0.00000 0.00001 0.00001 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00001 0.00000 0.00001 0.00001 + 338 14F 0 0.00001 0.00000 0.00000 0.00001 0.00001 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 + 341 14F+2 0.00002 0.00002 0.00000 0.00002 0.00002 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00002 0.00001 0.00000 0.00002 0.00001 + 316 317 318 319 320 + 316 10D 0 0.00000 + 317 10D+1 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 322 323 324 325 + 321 11D 0 0.00000 + 322 11D+1 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00001 + 324 11D+2 0.00000 0.00000 -0.00001 0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 -0.00001 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 327 328 329 330 + 326 12D 0 0.00002 + 327 12D+1 0.00000 0.00000 + 328 12D-1 0.00001 0.00000 0.00001 + 329 12D+2 0.00000 0.00000 0.00000 0.00002 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 332 333 334 335 + 331 13F 0 0.00000 + 332 13F+1 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 337 338 339 340 + 336 13F+3 0.00000 + 337 13F-3 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 342 343 344 + 341 14F+2 0.00000 + 342 14F-2 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 0.81144 + 2 2S 0.46087 0.40036 + 3 3S -0.00699 -0.03740 0.08303 + 4 4S -0.01653 -0.05361 0.12668 0.27328 + 5 5S -0.00561 -0.01702 0.04445 0.13626 0.12401 + 6 6S -0.00037 -0.00105 0.00277 0.00943 0.00914 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00005 -0.00064 -0.00057 + 82 2S 0.00000 0.00000 -0.00027 -0.00219 -0.00168 + 83 3S -0.00005 -0.00027 0.00189 0.00686 0.00408 + 84 4S -0.00064 -0.00219 0.00686 0.02031 0.01793 + 85 5S -0.00057 -0.00168 0.00408 0.01793 0.03718 + 86 6S 0.00009 0.00020 -0.00043 -0.00148 -0.00073 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 -0.00002 0.00088 0.00236 -0.00033 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ -0.00033 -0.00159 0.00834 0.01537 -0.00239 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ -0.00249 -0.00889 0.02562 0.04397 -0.00493 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ -0.00064 -0.00244 0.00792 0.01336 -0.01041 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00001 -0.00005 0.00020 0.00036 -0.00066 + 102 12D 0 0.00000 -0.00001 0.00013 0.00016 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00020 -0.00068 0.00163 0.00186 0.00007 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00124 -0.00373 0.00777 0.01163 0.00145 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00013 -0.00049 0.00145 0.00243 -0.00098 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 -0.00002 0.00006 0.00004 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 -0.00029 -0.00071 0.00088 0.00064 0.00002 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 -0.00033 -0.00089 0.00147 0.00206 0.00039 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 -0.00003 0.00005 0.00001 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00013 -0.00027 0.00021 0.00010 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00002 0.00078 0.00379 0.00317 + 162 2S -0.00031 -0.00138 0.00666 0.02343 0.01994 + 163 3S -0.00012 -0.00150 0.00690 0.02287 0.02419 + 164 4S 0.00062 0.00177 -0.00456 -0.01460 -0.01308 + 165 5S 0.00001 0.00004 -0.00014 -0.00052 -0.00061 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 -0.00001 0.00013 0.00026 0.00009 + 168 6PZ 0.00000 0.00000 0.00005 0.00009 0.00002 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY -0.00005 -0.00024 0.00076 0.00150 0.00059 + 171 7PZ -0.00002 -0.00010 0.00029 0.00053 0.00017 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00023 0.00039 -0.00023 -0.00029 0.00019 + 174 8PZ 0.00018 0.00043 -0.00074 -0.00171 -0.00089 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00004 0.00013 -0.00033 -0.00058 0.00031 + 177 9PZ 0.00005 0.00016 -0.00038 -0.00134 -0.00156 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00002 0.00002 0.00000 + 181 10D+2 0.00000 0.00000 0.00002 0.00002 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 -0.00002 -0.00006 0.00012 0.00014 0.00003 + 186 11D+2 -0.00001 -0.00005 0.00010 0.00012 0.00003 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00003 -0.00008 0.00016 0.00023 0.00001 + 191 12D+2 -0.00003 -0.00009 0.00017 0.00037 0.00017 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 -0.00001 -0.00002 0.00002 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 -0.00001 -0.00001 0.00002 0.00002 0.00000 + 203 14F+2 -0.00005 -0.00011 0.00012 0.00011 0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 -0.00002 -0.00005 0.00005 0.00004 0.00000 + 207 4 H 1S 0.00000 -0.00002 0.00078 0.00379 0.00317 + 208 2S -0.00031 -0.00138 0.00666 0.02343 0.01994 + 209 3S -0.00012 -0.00150 0.00690 0.02287 0.02419 + 210 4S 0.00062 0.00177 -0.00456 -0.01460 -0.01308 + 211 5S 0.00001 0.00004 -0.00014 -0.00052 -0.00061 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.00001 0.00013 0.00026 0.00009 + 214 6PZ 0.00000 0.00000 0.00005 0.00009 0.00002 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY -0.00005 -0.00024 0.00076 0.00150 0.00059 + 217 7PZ -0.00002 -0.00010 0.00029 0.00053 0.00017 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00023 0.00039 -0.00023 -0.00029 0.00019 + 220 8PZ 0.00018 0.00043 -0.00074 -0.00171 -0.00089 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00004 0.00013 -0.00033 -0.00058 0.00031 + 223 9PZ 0.00005 0.00016 -0.00038 -0.00134 -0.00156 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00002 0.00002 0.00000 + 227 10D+2 0.00000 0.00000 0.00002 0.00002 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 -0.00002 -0.00006 0.00012 0.00014 0.00003 + 232 11D+2 -0.00001 -0.00005 0.00010 0.00012 0.00003 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00003 -0.00008 0.00016 0.00023 0.00001 + 237 12D+2 -0.00003 -0.00009 0.00017 0.00037 0.00017 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 -0.00001 -0.00002 0.00002 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 -0.00001 -0.00001 0.00002 0.00002 0.00000 + 249 14F+2 -0.00005 -0.00011 0.00012 0.00011 0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 -0.00002 -0.00005 0.00005 0.00004 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00019 + 254 2S 0.00000 0.00000 -0.00002 -0.00028 0.00135 + 255 3S 0.00003 0.00010 -0.00047 -0.00191 0.00144 + 256 4S 0.00005 0.00014 -0.00031 -0.00119 -0.00212 + 257 5S 0.00000 0.00000 0.00003 0.00008 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 -0.00003 0.00003 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00001 -0.00004 -0.00011 0.00003 + 266 8PZ -0.00001 -0.00005 0.00028 0.00103 0.00039 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00003 0.00010 -0.00031 -0.00079 -0.00019 + 269 9PZ 0.00000 -0.00002 0.00018 0.00006 -0.00144 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00002 0.00001 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00001 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00001 0.00004 0.00003 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00001 0.00004 -0.00008 -0.00025 -0.00018 + 283 12D+2 0.00000 0.00000 -0.00001 -0.00001 0.00003 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00001 -0.00004 -0.00010 -0.00002 + 295 14F+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00019 + 300 2S 0.00000 0.00000 -0.00002 -0.00028 0.00135 + 301 3S 0.00003 0.00010 -0.00047 -0.00191 0.00144 + 302 4S 0.00005 0.00014 -0.00031 -0.00119 -0.00212 + 303 5S 0.00000 0.00000 0.00003 0.00008 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 -0.00003 0.00003 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00001 -0.00004 -0.00011 0.00003 + 312 8PZ -0.00001 -0.00005 0.00028 0.00103 0.00039 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00003 0.00010 -0.00031 -0.00079 -0.00019 + 315 9PZ 0.00000 -0.00002 0.00018 0.00006 -0.00144 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00002 0.00001 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00001 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00001 0.00004 0.00003 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00001 0.00004 -0.00008 -0.00025 -0.00018 + 329 12D+2 0.00000 0.00000 -0.00001 -0.00001 0.00003 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00001 -0.00004 -0.00010 -0.00002 + 341 14F+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6S 0.00133 + 7 7PX 0.00000 0.01914 + 8 7PY 0.00000 0.00000 0.02629 + 9 7PZ 0.00000 0.00000 0.00000 0.02917 + 10 8PX 0.00000 0.02426 0.00000 0.00000 0.07206 + 11 8PY 0.00000 0.00000 0.03245 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.03591 0.00000 + 13 9PX 0.00000 0.01369 0.00000 0.00000 0.07011 + 14 9PY 0.00000 0.00000 0.02091 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.01865 0.00000 + 16 10PX 0.00000 0.00256 0.00000 0.00000 0.01756 + 17 10PY 0.00000 0.00000 0.00473 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00278 0.00000 + 19 11PX 0.00000 0.00005 0.00000 0.00000 0.00035 + 20 11PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00005 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00020 0.00000 0.00000 -0.00002 0.00000 + 83 3S -0.00043 0.00000 0.00000 0.00088 0.00000 + 84 4S -0.00148 0.00000 0.00000 0.00236 0.00000 + 85 5S -0.00073 0.00000 0.00000 -0.00033 0.00000 + 86 6S -0.00060 0.00000 0.00000 0.00002 0.00000 + 87 7PX 0.00000 0.00001 0.00000 0.00000 0.00051 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00002 0.00000 0.00000 0.00013 0.00000 + 90 8PX 0.00000 0.00051 0.00000 0.00000 0.00558 + 91 8PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 92 8PZ 0.00017 0.00000 0.00000 0.00379 0.00000 + 93 9PX 0.00000 0.00269 0.00000 0.00000 0.01833 + 94 9PY 0.00000 0.00000 -0.00019 0.00000 0.00000 + 95 9PZ 0.00083 0.00000 0.00000 0.00524 0.00000 + 96 10PX 0.00000 0.00139 0.00000 0.00000 0.00999 + 97 10PY 0.00000 0.00000 -0.00077 0.00000 0.00000 + 98 10PZ 0.00049 0.00000 0.00000 0.00024 0.00000 + 99 11PX 0.00000 0.00004 0.00000 0.00000 0.00029 + 100 11PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 101 11PZ 0.00001 0.00000 0.00000 -0.00002 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00009 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00070 0.00000 + 108 13D+1 0.00000 0.00026 0.00000 0.00000 0.00165 + 109 13D-1 0.00000 0.00000 0.00019 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00006 0.00000 0.00000 0.00024 0.00000 + 113 14D+1 0.00000 0.00056 0.00000 0.00000 0.00323 + 114 14D-1 0.00000 0.00000 0.00098 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00004 0.00000 0.00000 -0.00020 0.00000 + 118 15D+1 0.00000 0.00004 0.00000 0.00000 0.00028 + 119 15D-1 0.00000 0.00000 -0.00030 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00005 0.00000 + 123 16F+1 0.00000 0.00001 0.00000 0.00000 0.00010 + 124 16F-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00031 0.00000 + 130 17F+1 0.00000 0.00025 0.00000 0.00000 0.00109 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 137 18F+1 0.00000 0.00008 0.00000 0.00000 0.00039 + 138 18F-1 0.00000 0.00000 -0.00008 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00009 0.00000 + 144 19G+1 0.00000 0.00003 0.00000 0.00000 0.00010 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 153 20G+1 0.00000 0.00009 0.00000 0.00000 0.00031 + 154 20G-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00020 0.00000 0.00012 0.00005 0.00000 + 162 2S 0.00130 0.00000 0.00254 0.00098 0.00000 + 163 3S 0.00175 0.00000 0.00184 0.00091 0.00000 + 164 4S -0.00131 0.00000 -0.00041 -0.00004 0.00000 + 165 5S -0.00010 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 167 6PY 0.00000 0.00000 0.00002 0.00002 0.00000 + 168 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 169 7PX 0.00000 0.00006 0.00000 0.00000 0.00040 + 170 7PY 0.00002 0.00000 0.00025 0.00020 0.00000 + 171 7PZ 0.00000 0.00000 0.00019 0.00001 0.00000 + 172 8PX 0.00000 0.00025 0.00000 0.00000 0.00152 + 173 8PY 0.00000 0.00000 -0.00018 0.00010 0.00000 + 174 8PZ -0.00004 0.00000 -0.00012 0.00008 0.00000 + 175 9PX 0.00000 0.00004 0.00000 0.00000 0.00026 + 176 9PY 0.00001 0.00000 0.00011 0.00003 0.00000 + 177 9PZ -0.00007 0.00000 -0.00001 0.00011 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 180 10D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00001 0.00001 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 183 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 184 11D+1 0.00000 0.00003 0.00000 0.00000 0.00014 + 185 11D-1 0.00000 0.00000 0.00009 0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00004 0.00005 0.00000 + 187 11D-2 0.00000 0.00005 0.00000 0.00000 0.00024 + 188 12D 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 189 12D+1 0.00000 0.00003 0.00000 0.00000 0.00015 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 191 12D+2 0.00000 0.00000 -0.00001 0.00003 0.00000 + 192 12D-2 0.00000 0.00002 0.00000 0.00000 0.00010 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00002 0.00001 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 198 13F+3 0.00000 0.00001 0.00000 0.00000 0.00002 + 199 13F-3 0.00000 0.00000 0.00001 0.00001 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 202 14F-1 0.00000 0.00000 0.00003 -0.00002 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 204 14F-2 0.00000 0.00001 0.00000 0.00000 0.00005 + 205 14F+3 0.00000 0.00001 0.00000 0.00000 0.00003 + 206 14F-3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 207 4 H 1S 0.00020 0.00000 0.00012 0.00005 0.00000 + 208 2S 0.00130 0.00000 0.00254 0.00098 0.00000 + 209 3S 0.00175 0.00000 0.00184 0.00091 0.00000 + 210 4S -0.00131 0.00000 -0.00041 -0.00004 0.00000 + 211 5S -0.00010 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 213 6PY 0.00000 0.00000 0.00002 0.00002 0.00000 + 214 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 215 7PX 0.00000 0.00006 0.00000 0.00000 0.00040 + 216 7PY 0.00002 0.00000 0.00025 0.00020 0.00000 + 217 7PZ 0.00000 0.00000 0.00019 0.00001 0.00000 + 218 8PX 0.00000 0.00025 0.00000 0.00000 0.00152 + 219 8PY 0.00000 0.00000 -0.00018 0.00010 0.00000 + 220 8PZ -0.00004 0.00000 -0.00012 0.00008 0.00000 + 221 9PX 0.00000 0.00004 0.00000 0.00000 0.00026 + 222 9PY 0.00001 0.00000 0.00011 0.00003 0.00000 + 223 9PZ -0.00007 0.00000 -0.00001 0.00011 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 226 10D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00001 0.00001 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 229 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 230 11D+1 0.00000 0.00003 0.00000 0.00000 0.00014 + 231 11D-1 0.00000 0.00000 0.00009 0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00004 0.00005 0.00000 + 233 11D-2 0.00000 0.00005 0.00000 0.00000 0.00024 + 234 12D 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 235 12D+1 0.00000 0.00003 0.00000 0.00000 0.00015 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 237 12D+2 0.00000 0.00000 -0.00001 0.00003 0.00000 + 238 12D-2 0.00000 0.00002 0.00000 0.00000 0.00010 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00002 0.00001 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 244 13F+3 0.00000 0.00001 0.00000 0.00000 0.00002 + 245 13F-3 0.00000 0.00000 0.00001 0.00001 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 248 14F-1 0.00000 0.00000 0.00003 -0.00002 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 250 14F-2 0.00000 0.00001 0.00000 0.00000 0.00005 + 251 14F+3 0.00000 0.00001 0.00000 0.00000 0.00003 + 252 14F-3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 253 5 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 + 254 2S -0.00032 0.00000 0.00000 0.00000 0.00000 + 255 3S -0.00060 0.00000 0.00003 -0.00008 0.00000 + 256 4S 0.00016 0.00000 0.00001 -0.00003 0.00000 + 257 5S 0.00004 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00001 0.00000 0.00000 0.00012 + 265 8PY 0.00000 0.00000 0.00001 -0.00001 0.00000 + 266 8PZ 0.00007 0.00000 0.00002 0.00001 0.00000 + 267 9PX 0.00000 0.00001 0.00000 0.00000 0.00010 + 268 9PY -0.00004 0.00000 -0.00001 -0.00003 0.00000 + 269 9PZ 0.00003 0.00000 0.00008 0.00004 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 281 12D+1 0.00000 0.00001 0.00000 0.00000 0.00008 + 282 12D-1 -0.00001 0.00000 0.00000 0.00002 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 294 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 + 300 2S -0.00032 0.00000 0.00000 0.00000 0.00000 + 301 3S -0.00060 0.00000 0.00003 -0.00008 0.00000 + 302 4S 0.00016 0.00000 0.00001 -0.00003 0.00000 + 303 5S 0.00004 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00001 0.00000 0.00000 0.00012 + 311 8PY 0.00000 0.00000 0.00001 -0.00001 0.00000 + 312 8PZ 0.00007 0.00000 0.00002 0.00001 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00010 + 314 9PY -0.00004 0.00000 -0.00001 -0.00003 0.00000 + 315 9PZ 0.00003 0.00000 0.00008 0.00004 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 327 12D+1 0.00000 0.00001 0.00000 0.00000 0.00008 + 328 12D-1 -0.00001 0.00000 0.00000 0.00002 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 340 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 8PY 0.09388 + 12 8PZ 0.00000 0.10364 + 13 9PX 0.00000 0.00000 0.12949 + 14 9PY 0.10433 0.00000 0.00000 0.22264 + 15 9PZ 0.00000 0.09307 0.00000 0.00000 0.16451 + 16 10PX 0.00000 0.00000 0.05439 0.00000 0.00000 + 17 10PY 0.03160 0.00000 0.00000 0.11611 0.00000 + 18 10PZ 0.00000 0.01857 0.00000 0.00000 0.05405 + 19 11PX 0.00000 0.00000 0.00145 0.00000 0.00000 + 20 11PY 0.00008 0.00000 0.00000 0.00034 0.00000 + 21 11PZ 0.00000 0.00036 0.00000 0.00000 0.00131 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00033 0.00000 0.00000 -0.00249 + 82 2S 0.00000 -0.00159 0.00000 0.00000 -0.00889 + 83 3S 0.00000 0.00834 0.00000 0.00000 0.02562 + 84 4S 0.00000 0.01537 0.00000 0.00000 0.04397 + 85 5S 0.00000 -0.00239 0.00000 0.00000 -0.00493 + 86 6S 0.00000 0.00017 0.00000 0.00000 0.00083 + 87 7PX 0.00000 0.00000 0.00269 0.00000 0.00000 + 88 7PY 0.00004 0.00000 0.00000 -0.00019 0.00000 + 89 7PZ 0.00000 0.00379 0.00000 0.00000 0.00524 + 90 8PX 0.00000 0.00000 0.01833 0.00000 0.00000 + 91 8PY 0.00044 0.00000 0.00000 -0.00127 0.00000 + 92 8PZ 0.00000 0.02456 0.00000 0.00000 0.02569 + 93 9PX 0.00000 0.00000 0.05218 0.00000 0.00000 + 94 9PY -0.00127 0.00000 0.00000 -0.01368 0.00000 + 95 9PZ 0.00000 0.02569 0.00000 0.00000 0.02595 + 96 10PX 0.00000 0.00000 0.03400 0.00000 0.00000 + 97 10PY -0.00536 0.00000 0.00000 -0.02847 0.00000 + 98 10PZ 0.00000 0.00098 0.00000 0.00000 -0.00126 + 99 11PX 0.00000 0.00000 0.00121 0.00000 0.00000 + 100 11PY 0.00004 0.00000 0.00000 0.00016 0.00000 + 101 11PZ 0.00000 -0.00016 0.00000 0.00000 -0.00061 + 102 12D 0 0.00000 0.00038 0.00000 0.00000 0.00014 + 103 12D+1 0.00000 0.00000 0.00017 0.00000 0.00000 + 104 12D-1 0.00008 0.00000 0.00000 0.00023 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00241 0.00000 0.00000 0.00066 + 108 13D+1 0.00000 0.00000 0.00281 0.00000 0.00000 + 109 13D-1 0.00116 0.00000 0.00000 0.00269 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00051 0.00000 0.00000 -0.00101 + 113 14D+1 0.00000 0.00000 0.00673 0.00000 0.00000 + 114 14D-1 0.00550 0.00000 0.00000 0.01639 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 -0.00142 0.00000 0.00000 -0.00388 + 118 15D+1 0.00000 0.00000 0.00088 0.00000 0.00000 + 119 15D-1 -0.00202 0.00000 0.00000 -0.00643 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00015 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 124 16F-1 0.00006 0.00000 0.00000 0.00005 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00050 0.00000 0.00000 -0.00038 + 130 17F+1 0.00000 0.00000 0.00112 0.00000 0.00000 + 131 17F-1 -0.00001 0.00000 0.00000 -0.00013 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00010 0.00000 0.00000 0.00051 + 137 18F+1 0.00000 0.00000 0.00066 0.00000 0.00000 + 138 18F-1 -0.00040 0.00000 0.00000 -0.00057 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00010 0.00000 0.00000 -0.00002 + 144 19G+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 145 19G-1 0.00001 0.00000 0.00000 -0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 -0.00006 0.00000 0.00000 -0.00012 + 153 20G+1 0.00000 0.00000 0.00020 0.00000 0.00000 + 154 20G-1 0.00024 0.00000 0.00000 0.00015 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00285 0.00112 0.00000 0.00857 0.00320 + 162 2S 0.01748 0.00685 0.00000 0.04444 0.01636 + 163 3S 0.01122 0.00559 0.00000 0.03187 0.01463 + 164 4S -0.00283 -0.00027 0.00000 -0.01115 -0.00137 + 165 5S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 166 6PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 167 6PY 0.00016 0.00016 0.00000 0.00010 0.00019 + 168 6PZ 0.00015 0.00000 0.00000 0.00018 0.00000 + 169 7PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 170 7PY 0.00095 0.00093 0.00000 0.00048 0.00115 + 171 7PZ 0.00088 0.00000 0.00000 0.00114 -0.00020 + 172 8PX 0.00000 0.00000 0.00375 0.00000 0.00000 + 173 8PY -0.00056 0.00047 0.00000 0.00068 0.00069 + 174 8PZ -0.00061 0.00065 0.00000 -0.00132 0.00229 + 175 9PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 176 9PY 0.00079 0.00019 0.00000 0.00363 0.00049 + 177 9PZ -0.00008 0.00079 0.00000 -0.00044 0.00276 + 178 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 179 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 180 10D-1 0.00007 0.00001 0.00000 0.00002 -0.00001 + 181 10D+2 0.00002 0.00003 0.00000 -0.00001 0.00001 + 182 10D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 183 11D 0 0.00001 0.00003 0.00000 0.00002 0.00005 + 184 11D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 185 11D-1 0.00022 -0.00003 0.00000 0.00006 -0.00013 + 186 11D+2 0.00003 0.00016 0.00000 -0.00014 0.00011 + 187 11D-2 0.00000 0.00000 0.00029 0.00000 0.00000 + 188 12D 0 0.00029 -0.00002 0.00000 0.00066 -0.00003 + 189 12D+1 0.00000 0.00000 0.00030 0.00000 0.00000 + 190 12D-1 -0.00001 0.00006 0.00000 -0.00015 0.00006 + 191 12D+2 -0.00003 0.00015 0.00000 -0.00006 0.00022 + 192 12D-2 0.00000 0.00000 0.00021 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 196 13F+2 0.00002 0.00000 0.00000 -0.00001 0.00000 + 197 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 199 13F-3 0.00000 0.00001 0.00000 -0.00001 0.00000 + 200 14F 0 -0.00001 -0.00001 0.00000 -0.00002 0.00000 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00009 -0.00008 0.00000 0.00009 -0.00010 + 203 14F+2 -0.00004 -0.00004 0.00000 -0.00010 -0.00007 + 204 14F-2 0.00000 0.00000 0.00005 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00003 0.00000 0.00000 + 206 14F-3 -0.00008 0.00001 0.00000 -0.00012 0.00001 + 207 4 H 1S 0.00285 0.00112 0.00000 0.00857 0.00320 + 208 2S 0.01748 0.00685 0.00000 0.04444 0.01636 + 209 3S 0.01122 0.00559 0.00000 0.03187 0.01463 + 210 4S -0.00283 -0.00027 0.00000 -0.01115 -0.00137 + 211 5S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 212 6PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 213 6PY 0.00016 0.00016 0.00000 0.00010 0.00019 + 214 6PZ 0.00015 0.00000 0.00000 0.00018 0.00000 + 215 7PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 216 7PY 0.00095 0.00093 0.00000 0.00048 0.00115 + 217 7PZ 0.00088 0.00000 0.00000 0.00114 -0.00020 + 218 8PX 0.00000 0.00000 0.00375 0.00000 0.00000 + 219 8PY -0.00056 0.00047 0.00000 0.00068 0.00069 + 220 8PZ -0.00061 0.00065 0.00000 -0.00132 0.00229 + 221 9PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 222 9PY 0.00079 0.00019 0.00000 0.00363 0.00049 + 223 9PZ -0.00008 0.00079 0.00000 -0.00044 0.00276 + 224 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 225 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 226 10D-1 0.00007 0.00001 0.00000 0.00002 -0.00001 + 227 10D+2 0.00002 0.00003 0.00000 -0.00001 0.00001 + 228 10D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 229 11D 0 0.00001 0.00003 0.00000 0.00002 0.00005 + 230 11D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 231 11D-1 0.00022 -0.00003 0.00000 0.00006 -0.00013 + 232 11D+2 0.00003 0.00016 0.00000 -0.00014 0.00011 + 233 11D-2 0.00000 0.00000 0.00029 0.00000 0.00000 + 234 12D 0 0.00029 -0.00002 0.00000 0.00066 -0.00003 + 235 12D+1 0.00000 0.00000 0.00030 0.00000 0.00000 + 236 12D-1 -0.00001 0.00006 0.00000 -0.00015 0.00006 + 237 12D+2 -0.00003 0.00015 0.00000 -0.00006 0.00022 + 238 12D-2 0.00000 0.00000 0.00021 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 242 13F+2 0.00002 0.00000 0.00000 -0.00001 0.00000 + 243 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 245 13F-3 0.00000 0.00001 0.00000 -0.00001 0.00000 + 246 14F 0 -0.00001 -0.00001 0.00000 -0.00002 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00009 -0.00008 0.00000 0.00009 -0.00010 + 249 14F+2 -0.00004 -0.00004 0.00000 -0.00010 -0.00007 + 250 14F-2 0.00000 0.00000 0.00005 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00003 0.00000 0.00000 + 252 14F-3 -0.00008 0.00001 0.00000 -0.00012 0.00001 + 253 5 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00005 + 254 2S -0.00001 -0.00006 0.00000 -0.00065 -0.00057 + 255 3S 0.00028 -0.00077 0.00000 0.00091 -0.00237 + 256 4S 0.00008 -0.00023 0.00000 0.00089 -0.00102 + 257 5S -0.00001 0.00000 0.00000 -0.00006 -0.00002 + 258 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 261 7PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 262 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00004 + 263 7PZ 0.00000 0.00000 0.00000 0.00001 0.00006 + 264 8PX 0.00000 0.00000 0.00068 0.00000 0.00000 + 265 8PY 0.00004 -0.00011 0.00000 -0.00011 -0.00034 + 266 8PZ 0.00018 0.00008 0.00000 0.00088 -0.00008 + 267 9PX 0.00000 0.00000 0.00041 0.00000 0.00000 + 268 9PY -0.00007 -0.00019 0.00000 -0.00053 -0.00046 + 269 9PZ 0.00057 0.00026 0.00000 0.00225 0.00058 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00002 -0.00001 + 276 11D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 277 11D-1 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 279 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 280 12D 0 0.00012 -0.00001 0.00000 0.00029 -0.00001 + 281 12D+1 0.00000 0.00000 0.00026 0.00000 0.00000 + 282 12D-1 0.00000 0.00015 0.00000 -0.00002 0.00033 + 283 12D+2 -0.00002 -0.00005 0.00000 -0.00009 -0.00009 + 284 12D-2 0.00000 0.00000 0.00005 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00003 -0.00001 0.00000 0.00008 0.00000 + 293 14F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 294 14F-1 0.00000 0.00003 0.00000 0.00000 0.00006 + 295 14F+2 0.00000 0.00000 0.00000 0.00001 0.00001 + 296 14F-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00005 + 300 2S -0.00001 -0.00006 0.00000 -0.00065 -0.00057 + 301 3S 0.00028 -0.00077 0.00000 0.00091 -0.00237 + 302 4S 0.00008 -0.00023 0.00000 0.00089 -0.00102 + 303 5S -0.00001 0.00000 0.00000 -0.00006 -0.00002 + 304 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 307 7PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 308 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00004 + 309 7PZ 0.00000 0.00000 0.00000 0.00001 0.00006 + 310 8PX 0.00000 0.00000 0.00068 0.00000 0.00000 + 311 8PY 0.00004 -0.00011 0.00000 -0.00011 -0.00034 + 312 8PZ 0.00018 0.00008 0.00000 0.00088 -0.00008 + 313 9PX 0.00000 0.00000 0.00041 0.00000 0.00000 + 314 9PY -0.00007 -0.00019 0.00000 -0.00053 -0.00046 + 315 9PZ 0.00057 0.00026 0.00000 0.00225 0.00058 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00002 -0.00001 + 322 11D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 323 11D-1 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 325 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 326 12D 0 0.00012 -0.00001 0.00000 0.00029 -0.00001 + 327 12D+1 0.00000 0.00000 0.00026 0.00000 0.00000 + 328 12D-1 0.00000 0.00015 0.00000 -0.00002 0.00033 + 329 12D+2 -0.00002 -0.00005 0.00000 -0.00009 -0.00009 + 330 12D-2 0.00000 0.00000 0.00005 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00003 -0.00001 0.00000 0.00008 0.00000 + 339 14F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 340 14F-1 0.00000 0.00003 0.00000 0.00000 0.00006 + 341 14F+2 0.00000 0.00000 0.00000 0.00001 0.00001 + 342 14F-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 10PX 0.04442 + 17 10PY 0.00000 0.12463 + 18 10PZ 0.00000 0.00000 0.03571 + 19 11PX 0.00207 0.00000 0.00000 0.00021 + 20 11PY 0.00000 0.00050 0.00000 0.00000 0.00001 + 21 11PZ 0.00000 0.00000 0.00155 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 -0.00064 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00244 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00792 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.01336 0.00000 0.00000 + 85 5S 0.00000 0.00000 -0.01041 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00049 0.00000 0.00000 + 87 7PX 0.00139 0.00000 0.00000 0.00004 0.00000 + 88 7PY 0.00000 -0.00077 0.00000 0.00000 0.00001 + 89 7PZ 0.00000 0.00000 0.00024 0.00000 0.00000 + 90 8PX 0.00999 0.00000 0.00000 0.00029 0.00000 + 91 8PY 0.00000 -0.00536 0.00000 0.00000 0.00004 + 92 8PZ 0.00000 0.00000 0.00098 0.00000 0.00000 + 93 9PX 0.03400 0.00000 0.00000 0.00121 0.00000 + 94 9PY 0.00000 -0.02847 0.00000 0.00000 0.00016 + 95 9PZ 0.00000 0.00000 -0.00126 0.00000 0.00000 + 96 10PX 0.03236 0.00000 0.00000 0.00177 0.00000 + 97 10PY 0.00000 -0.05341 0.00000 0.00000 0.00015 + 98 10PZ 0.00000 0.00000 -0.00696 0.00000 0.00000 + 99 11PX 0.00177 0.00000 0.00000 0.00019 0.00000 + 100 11PY 0.00000 0.00015 0.00000 0.00000 0.00001 + 101 11PZ 0.00000 0.00000 -0.00084 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 103 12D+1 0.00003 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00008 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 -0.00023 0.00000 0.00000 + 108 13D+1 0.00068 0.00000 0.00000 0.00001 0.00000 + 109 13D-1 0.00000 0.00109 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 -0.00120 0.00000 0.00000 + 113 14D+1 0.00258 0.00000 0.00000 0.00004 0.00000 + 114 14D-1 0.00000 0.01118 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 -0.00324 0.00000 0.00000 + 118 15D+1 0.00067 0.00000 0.00000 0.00002 0.00000 + 119 15D-1 0.00000 -0.00428 0.00000 0.00000 -0.00004 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 -0.00010 0.00000 0.00000 + 130 17F+1 0.00014 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 -0.00006 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00015 0.00000 0.00000 + 137 18F+1 0.00016 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 -0.00002 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 153 20G+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00390 0.00091 0.00000 0.00001 + 162 2S 0.00000 0.02347 0.00537 0.00000 0.00006 + 163 3S 0.00000 0.02163 0.00666 0.00000 0.00010 + 164 4S 0.00000 -0.01330 -0.00101 0.00000 -0.00008 + 165 5S 0.00000 0.00004 -0.00003 0.00000 0.00000 + 166 6PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 -0.00003 0.00002 0.00000 0.00000 + 168 6PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 169 7PX 0.00037 0.00000 0.00000 0.00001 0.00000 + 170 7PY 0.00000 -0.00036 0.00015 0.00000 0.00000 + 171 7PZ 0.00000 0.00024 -0.00010 0.00000 0.00000 + 172 8PX 0.00211 0.00000 0.00000 0.00007 0.00000 + 173 8PY 0.00000 0.00254 0.00016 0.00000 0.00001 + 174 8PZ 0.00000 -0.00058 0.00115 0.00000 0.00000 + 175 9PX 0.00086 0.00000 0.00000 0.00005 0.00000 + 176 9PY 0.00000 0.00550 0.00025 0.00000 0.00004 + 177 9PZ 0.00000 -0.00067 0.00235 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 184 11D+1 0.00003 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 186 11D+2 0.00000 -0.00006 0.00001 0.00000 0.00000 + 187 11D-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00028 -0.00001 0.00000 0.00000 + 189 12D+1 0.00012 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 -0.00013 0.00005 0.00000 0.00000 + 191 12D+2 0.00000 0.00001 0.00004 0.00000 0.00000 + 192 12D-2 0.00008 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 203 14F+2 0.00000 -0.00002 -0.00001 0.00000 0.00000 + 204 14F-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 -0.00002 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00390 0.00091 0.00000 0.00001 + 208 2S 0.00000 0.02347 0.00537 0.00000 0.00006 + 209 3S 0.00000 0.02163 0.00666 0.00000 0.00010 + 210 4S 0.00000 -0.01330 -0.00101 0.00000 -0.00008 + 211 5S 0.00000 0.00004 -0.00003 0.00000 0.00000 + 212 6PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.00003 0.00002 0.00000 0.00000 + 214 6PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 215 7PX 0.00037 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 -0.00036 0.00015 0.00000 0.00000 + 217 7PZ 0.00000 0.00024 -0.00010 0.00000 0.00000 + 218 8PX 0.00211 0.00000 0.00000 0.00007 0.00000 + 219 8PY 0.00000 0.00254 0.00016 0.00000 0.00001 + 220 8PZ 0.00000 -0.00058 0.00115 0.00000 0.00000 + 221 9PX 0.00086 0.00000 0.00000 0.00005 0.00000 + 222 9PY 0.00000 0.00550 0.00025 0.00000 0.00004 + 223 9PZ 0.00000 -0.00067 0.00235 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 230 11D+1 0.00003 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 232 11D+2 0.00000 -0.00006 0.00001 0.00000 0.00000 + 233 11D-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00028 -0.00001 0.00000 0.00000 + 235 12D+1 0.00012 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 -0.00013 0.00005 0.00000 0.00000 + 237 12D+2 0.00000 0.00001 0.00004 0.00000 0.00000 + 238 12D-2 0.00008 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 249 14F+2 0.00000 -0.00002 -0.00001 0.00000 0.00000 + 250 14F-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00002 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00050 -0.00033 0.00000 0.00000 + 254 2S 0.00000 -0.00338 -0.00221 0.00000 0.00002 + 255 3S 0.00000 -0.00109 -0.00413 0.00000 0.00005 + 256 4S 0.00000 0.00316 -0.00021 0.00000 -0.00003 + 257 5S 0.00000 -0.00011 -0.00001 0.00000 0.00000 + 258 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 260 6PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 + 261 7PX 0.00013 0.00000 0.00000 0.00001 0.00000 + 262 7PY 0.00000 0.00003 -0.00006 0.00000 0.00000 + 263 7PZ 0.00000 -0.00006 0.00001 0.00000 0.00000 + 264 8PX 0.00087 0.00000 0.00000 0.00005 0.00000 + 265 8PY 0.00000 -0.00096 -0.00019 0.00000 0.00000 + 266 8PZ 0.00000 0.00085 0.00009 0.00000 0.00000 + 267 9PX 0.00050 0.00000 0.00000 0.00004 0.00000 + 268 9PY 0.00000 -0.00169 -0.00035 0.00000 0.00001 + 269 9PZ 0.00000 0.00251 0.00020 0.00000 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 276 11D+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00002 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 281 12D+1 0.00018 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00003 0.00006 0.00000 0.00000 + 283 12D+2 0.00000 -0.00008 -0.00004 0.00000 0.00000 + 284 12D-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00003 0.00001 0.00000 0.00000 + 293 14F+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 296 14F-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00050 -0.00033 0.00000 0.00000 + 300 2S 0.00000 -0.00338 -0.00221 0.00000 0.00002 + 301 3S 0.00000 -0.00109 -0.00413 0.00000 0.00005 + 302 4S 0.00000 0.00316 -0.00021 0.00000 -0.00003 + 303 5S 0.00000 -0.00011 -0.00001 0.00000 0.00000 + 304 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 306 6PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 + 307 7PX 0.00013 0.00000 0.00000 0.00001 0.00000 + 308 7PY 0.00000 0.00003 -0.00006 0.00000 0.00000 + 309 7PZ 0.00000 -0.00006 0.00001 0.00000 0.00000 + 310 8PX 0.00087 0.00000 0.00000 0.00005 0.00000 + 311 8PY 0.00000 -0.00096 -0.00019 0.00000 0.00000 + 312 8PZ 0.00000 0.00085 0.00009 0.00000 0.00000 + 313 9PX 0.00050 0.00000 0.00000 0.00004 0.00000 + 314 9PY 0.00000 -0.00169 -0.00035 0.00000 0.00001 + 315 9PZ 0.00000 0.00251 0.00020 0.00000 0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 322 11D+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00002 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 327 12D+1 0.00018 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00003 0.00006 0.00000 0.00000 + 329 12D+2 0.00000 -0.00008 -0.00004 0.00000 0.00000 + 330 12D-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00003 0.00001 0.00000 0.00000 + 339 14F+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 342 14F-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 11PZ 0.00016 + 22 12D 0 0.00000 0.00011 + 23 12D+1 0.00000 0.00000 0.00004 + 24 12D-1 0.00000 0.00000 0.00000 0.00014 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00005 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00019 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00011 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00025 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00010 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00012 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00028 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00009 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.00005 -0.00001 0.00000 0.00000 0.00000 + 83 3S 0.00020 0.00013 0.00000 0.00000 0.00000 + 84 4S 0.00036 0.00016 0.00000 0.00000 0.00000 + 85 5S -0.00066 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00001 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ -0.00002 0.00004 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00008 0.00000 + 92 8PZ -0.00016 0.00038 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00017 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00023 0.00000 + 95 9PZ -0.00061 0.00014 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00008 0.00000 + 98 10PZ -0.00084 -0.00002 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ -0.00011 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 -0.00001 0.00004 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 -0.00004 -0.00001 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00010 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00015 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00001 0.00000 0.00000 0.00003 0.00001 + 162 2S 0.00010 0.00001 0.00000 0.00023 0.00010 + 163 3S 0.00018 0.00000 0.00000 0.00005 0.00003 + 164 4S -0.00002 0.00000 0.00000 -0.00001 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00002 0.00001 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 174 8PZ 0.00003 -0.00001 0.00000 0.00001 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00001 0.00000 0.00000 0.00003 0.00001 + 208 2S 0.00010 0.00001 0.00000 0.00023 0.00010 + 209 3S 0.00018 0.00000 0.00000 0.00005 0.00003 + 210 4S -0.00002 0.00000 0.00000 -0.00001 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00002 0.00001 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 220 8PZ 0.00003 -0.00001 0.00000 0.00001 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 + 254 2S -0.00017 0.00000 0.00000 0.00000 0.00000 + 255 3S -0.00033 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 269 9PZ -0.00004 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 + 300 2S -0.00017 0.00000 0.00000 0.00000 0.00000 + 301 3S -0.00033 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 315 9PZ -0.00004 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 12D-2 0.00000 + 27 13D 0 0.00000 0.00083 + 28 13D+1 0.00000 0.00000 0.00072 + 29 13D-1 0.00000 0.00000 0.00000 0.00115 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00052 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00105 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00054 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00257 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00098 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00021 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00012 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00020 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00068 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00163 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00186 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00007 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00026 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00019 0.00000 + 89 7PZ 0.00000 0.00070 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00165 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00116 0.00000 + 92 8PZ 0.00000 0.00241 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00281 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00269 0.00000 + 95 9PZ 0.00000 0.00066 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00068 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00109 0.00000 + 98 10PZ 0.00000 -0.00023 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00005 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00011 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00029 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00041 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00009 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00021 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00083 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00006 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00002 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00008 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00016 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00001 0.00000 0.00054 0.00028 + 162 2S 0.00000 0.00005 0.00000 0.00202 0.00102 + 163 3S 0.00000 0.00003 0.00000 0.00055 0.00035 + 164 4S 0.00000 0.00000 0.00000 -0.00008 -0.00002 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00002 0.00001 + 168 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 + 169 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 170 7PY 0.00000 -0.00002 0.00000 0.00008 0.00001 + 171 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00003 + 172 8PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 173 8PY 0.00000 -0.00003 0.00000 -0.00004 -0.00001 + 174 8PZ 0.00000 -0.00006 0.00000 0.00007 -0.00004 + 175 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 176 9PY 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 177 9PZ 0.00000 -0.00002 0.00000 0.00004 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 -0.00001 0.00000 0.00000 0.00001 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00001 + 207 4 H 1S 0.00000 0.00001 0.00000 0.00054 0.00028 + 208 2S 0.00000 0.00005 0.00000 0.00202 0.00102 + 209 3S 0.00000 0.00003 0.00000 0.00055 0.00035 + 210 4S 0.00000 0.00000 0.00000 -0.00008 -0.00002 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00002 0.00001 + 214 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 + 215 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 216 7PY 0.00000 -0.00002 0.00000 0.00008 0.00001 + 217 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00003 + 218 8PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 219 8PY 0.00000 -0.00003 0.00000 -0.00004 -0.00001 + 220 8PZ 0.00000 -0.00006 0.00000 0.00007 -0.00004 + 221 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 223 9PZ 0.00000 -0.00002 0.00000 0.00004 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 -0.00001 0.00000 0.00000 0.00001 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00001 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 -0.00001 0.00000 0.00007 0.00000 + 255 3S 0.00000 -0.00007 0.00000 0.00009 0.00000 + 256 4S 0.00000 -0.00002 0.00000 -0.00007 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 264 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 265 8PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 + 266 8PZ 0.00000 0.00001 0.00000 -0.00005 0.00001 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 282 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 -0.00001 0.00000 0.00007 0.00000 + 301 3S 0.00000 -0.00007 0.00000 0.00009 0.00000 + 302 4S 0.00000 -0.00002 0.00000 -0.00007 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 311 8PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 + 312 8PZ 0.00000 0.00001 0.00000 -0.00005 0.00001 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 13D-2 0.00000 + 32 14D 0 0.00000 0.00455 + 33 14D+1 0.00000 0.00000 0.00101 + 34 14D-1 0.00000 0.00000 0.00000 0.01458 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00486 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00166 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00011 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00132 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00127 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00124 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00373 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00777 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.01163 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00145 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00006 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00056 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00098 0.00000 + 89 7PZ 0.00000 0.00024 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00323 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00550 0.00000 + 92 8PZ 0.00000 0.00051 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00673 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.01639 0.00000 + 95 9PZ 0.00000 -0.00101 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00258 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.01118 0.00000 + 98 10PZ 0.00000 -0.00120 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 -0.00010 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 -0.00009 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00021 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00083 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00006 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 -0.00010 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00021 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00235 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00083 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00013 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00022 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00030 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00004 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00002 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00079 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00006 0.00000 0.00193 0.00080 + 162 2S 0.00000 0.00028 0.00000 0.00862 0.00348 + 163 3S 0.00000 0.00020 0.00000 0.00399 0.00197 + 164 4S 0.00000 -0.00001 0.00000 -0.00093 -0.00020 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 167 6PY 0.00000 -0.00002 0.00000 0.00001 -0.00002 + 168 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00001 + 169 7PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 170 7PY 0.00000 -0.00013 0.00000 0.00002 -0.00017 + 171 7PZ 0.00000 0.00005 0.00000 -0.00023 0.00005 + 172 8PX 0.00000 0.00000 -0.00020 0.00000 0.00000 + 173 8PY 0.00000 -0.00010 0.00000 0.00024 -0.00006 + 174 8PZ 0.00000 -0.00043 0.00000 0.00054 -0.00016 + 175 9PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 176 9PY 0.00000 -0.00010 0.00000 0.00032 -0.00008 + 177 9PZ 0.00000 -0.00016 0.00000 0.00042 -0.00003 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 186 11D+2 0.00000 -0.00002 0.00000 -0.00002 0.00001 + 187 11D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00007 0.00000 + 189 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00006 -0.00001 + 191 12D+2 0.00000 -0.00006 0.00000 0.00001 0.00010 + 192 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 202 14F-1 0.00000 -0.00001 0.00000 0.00002 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00003 0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 -0.00002 0.00002 + 207 4 H 1S 0.00000 0.00006 0.00000 0.00193 0.00080 + 208 2S 0.00000 0.00028 0.00000 0.00862 0.00348 + 209 3S 0.00000 0.00020 0.00000 0.00399 0.00197 + 210 4S 0.00000 -0.00001 0.00000 -0.00093 -0.00020 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 213 6PY 0.00000 -0.00002 0.00000 0.00001 -0.00002 + 214 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00001 + 215 7PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 216 7PY 0.00000 -0.00013 0.00000 0.00002 -0.00017 + 217 7PZ 0.00000 0.00005 0.00000 -0.00023 0.00005 + 218 8PX 0.00000 0.00000 -0.00020 0.00000 0.00000 + 219 8PY 0.00000 -0.00010 0.00000 0.00024 -0.00006 + 220 8PZ 0.00000 -0.00043 0.00000 0.00054 -0.00016 + 221 9PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 222 9PY 0.00000 -0.00010 0.00000 0.00032 -0.00008 + 223 9PZ 0.00000 -0.00016 0.00000 0.00042 -0.00003 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 230 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 232 11D+2 0.00000 -0.00002 0.00000 -0.00002 0.00001 + 233 11D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00007 0.00000 + 235 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00006 -0.00001 + 237 12D+2 0.00000 -0.00006 0.00000 0.00001 0.00010 + 238 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 248 14F-1 0.00000 -0.00001 0.00000 0.00002 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00003 0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 -0.00002 0.00002 + 253 5 H 1S 0.00000 0.00007 0.00000 0.00028 -0.00001 + 254 2S 0.00000 0.00044 0.00000 0.00191 -0.00007 + 255 3S 0.00000 0.00015 0.00000 0.00087 -0.00008 + 256 4S 0.00000 -0.00028 0.00000 -0.00078 0.00002 + 257 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00001 0.00000 0.00001 0.00000 + 261 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 262 7PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00003 0.00000 0.00006 -0.00001 + 264 8PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 265 8PY 0.00000 -0.00008 0.00000 0.00016 -0.00001 + 266 8PZ 0.00000 -0.00004 0.00000 -0.00041 0.00006 + 267 9PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 268 9PY 0.00000 -0.00007 0.00000 0.00032 0.00001 + 269 9PZ 0.00000 -0.00002 0.00000 -0.00023 -0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 282 12D-1 0.00000 0.00004 0.00000 -0.00001 0.00004 + 283 12D+2 0.00000 -0.00001 0.00000 0.00003 0.00000 + 284 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 295 14F+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 299 6 H 1S 0.00000 0.00007 0.00000 0.00028 -0.00001 + 300 2S 0.00000 0.00044 0.00000 0.00191 -0.00007 + 301 3S 0.00000 0.00015 0.00000 0.00087 -0.00008 + 302 4S 0.00000 -0.00028 0.00000 -0.00078 0.00002 + 303 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00001 0.00000 0.00001 0.00000 + 307 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 308 7PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00003 0.00000 0.00006 -0.00001 + 310 8PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 311 8PY 0.00000 -0.00008 0.00000 0.00016 -0.00001 + 312 8PZ 0.00000 -0.00004 0.00000 -0.00041 0.00006 + 313 9PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 314 9PY 0.00000 -0.00007 0.00000 0.00032 0.00001 + 315 9PZ 0.00000 -0.00002 0.00000 -0.00023 -0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 328 12D-1 0.00000 0.00004 0.00000 -0.00001 0.00004 + 329 12D+2 0.00000 -0.00001 0.00000 0.00003 0.00000 + 330 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 341 14F+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 36 37 38 39 40 + 36 14D-2 0.00000 + 37 15D 0 0.00000 0.00216 + 38 15D+1 0.00000 0.00000 0.00003 + 39 15D-1 0.00000 0.00000 0.00000 0.00233 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00093 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00049 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00145 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00243 0.00000 0.00000 0.00000 + 85 5S 0.00000 -0.00098 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00004 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 -0.00030 0.00000 + 89 7PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00028 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 -0.00202 0.00000 + 92 8PZ 0.00000 -0.00142 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 -0.00643 0.00000 + 95 9PZ 0.00000 -0.00388 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00067 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 -0.00428 0.00000 + 98 10PZ 0.00000 -0.00324 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 -0.00004 0.00000 + 101 11PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00002 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00013 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 -0.00022 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00030 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00058 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 -0.00095 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00020 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 -0.00010 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00017 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00002 0.00000 0.00017 0.00011 + 162 2S 0.00000 0.00009 0.00000 0.00097 0.00060 + 163 3S 0.00000 0.00011 0.00000 0.00121 0.00063 + 164 4S 0.00000 -0.00001 0.00000 -0.00040 -0.00012 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 168 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 -0.00004 0.00000 -0.00002 -0.00005 + 171 7PZ 0.00000 0.00001 0.00000 -0.00005 0.00000 + 172 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 173 8PY 0.00000 -0.00005 0.00000 0.00002 -0.00003 + 174 8PZ 0.00000 -0.00016 0.00000 -0.00001 -0.00002 + 175 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 176 9PY 0.00000 -0.00011 0.00000 0.00014 -0.00008 + 177 9PZ 0.00000 -0.00024 0.00000 -0.00025 -0.00002 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 191 12D+2 0.00000 -0.00002 0.00000 -0.00001 0.00006 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00002 0.00000 0.00017 0.00011 + 208 2S 0.00000 0.00009 0.00000 0.00097 0.00060 + 209 3S 0.00000 0.00011 0.00000 0.00121 0.00063 + 210 4S 0.00000 -0.00001 0.00000 -0.00040 -0.00012 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 214 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 -0.00004 0.00000 -0.00002 -0.00005 + 217 7PZ 0.00000 0.00001 0.00000 -0.00005 0.00000 + 218 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 219 8PY 0.00000 -0.00005 0.00000 0.00002 -0.00003 + 220 8PZ 0.00000 -0.00016 0.00000 -0.00001 -0.00002 + 221 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00011 0.00000 0.00014 -0.00008 + 223 9PZ 0.00000 -0.00024 0.00000 -0.00025 -0.00002 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 237 12D+2 0.00000 -0.00002 0.00000 -0.00001 0.00006 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00008 0.00000 -0.00022 -0.00001 + 254 2S 0.00000 -0.00049 0.00000 -0.00133 -0.00005 + 255 3S 0.00000 -0.00084 0.00000 -0.00194 -0.00004 + 256 4S 0.00000 -0.00007 0.00000 0.00077 0.00003 + 257 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 262 7PY 0.00000 -0.00002 0.00000 0.00003 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 264 8PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 265 8PY 0.00000 -0.00006 0.00000 -0.00002 -0.00001 + 266 8PZ 0.00000 -0.00002 0.00000 -0.00001 0.00002 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 -0.00010 0.00000 -0.00026 -0.00001 + 269 9PZ 0.00000 -0.00018 0.00000 -0.00001 -0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00001 0.00002 + 283 12D+2 0.00000 -0.00001 0.00000 0.00002 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00008 0.00000 -0.00022 -0.00001 + 300 2S 0.00000 -0.00049 0.00000 -0.00133 -0.00005 + 301 3S 0.00000 -0.00084 0.00000 -0.00194 -0.00004 + 302 4S 0.00000 -0.00007 0.00000 0.00077 0.00003 + 303 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 308 7PY 0.00000 -0.00002 0.00000 0.00003 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 310 8PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 311 8PY 0.00000 -0.00006 0.00000 -0.00002 -0.00001 + 312 8PZ 0.00000 -0.00002 0.00000 -0.00001 0.00002 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00010 0.00000 -0.00026 -0.00001 + 315 9PZ 0.00000 -0.00018 0.00000 -0.00001 -0.00001 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00001 0.00002 + 329 12D+2 0.00000 -0.00001 0.00000 0.00002 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 15D-2 0.00000 + 42 16F 0 0.00000 0.00002 + 43 16F+1 0.00000 0.00000 0.00001 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00002 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00006 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00004 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 89 7PZ 0.00000 0.00005 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00010 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 92 8PZ 0.00000 0.00015 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00008 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00005 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 162 2S 0.00000 0.00001 0.00000 0.00001 0.00006 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00001 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 208 2S 0.00000 0.00001 0.00000 0.00001 0.00006 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00001 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-2 0.00000 + 47 16F+3 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00021 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00010 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00007 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 -0.00029 0.00000 + 82 2S 0.00000 0.00000 0.00000 -0.00071 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00088 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00064 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00002 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00025 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00031 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00109 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00050 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00112 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 -0.00038 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00014 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00008 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00003 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00004 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00002 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 162 2S 0.00000 0.00000 0.00003 0.00002 0.00000 + 163 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 173 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 208 2S 0.00000 0.00000 0.00003 0.00002 0.00000 + 209 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 219 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 255 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 265 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 301 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 311 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17F-1 0.00006 + 52 17F+2 0.00000 0.00010 + 53 17F-2 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00008 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 -0.00004 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00009 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY -0.00013 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY -0.00006 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00003 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00003 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 -0.00001 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00004 0.00018 0.00000 0.00000 0.00013 + 162 2S 0.00012 0.00047 0.00000 0.00000 0.00035 + 163 3S 0.00002 0.00010 0.00000 0.00000 0.00007 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00002 0.00000 0.00000 0.00000 -0.00001 + 171 7PZ -0.00003 0.00000 0.00000 0.00000 0.00001 + 172 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 173 8PY -0.00002 0.00000 0.00000 0.00000 0.00003 + 174 8PZ 0.00002 0.00001 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00004 0.00018 0.00000 0.00000 0.00013 + 208 2S 0.00012 0.00047 0.00000 0.00000 0.00035 + 209 3S 0.00002 0.00010 0.00000 0.00000 0.00007 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00002 0.00000 0.00000 0.00000 -0.00001 + 217 7PZ -0.00003 0.00000 0.00000 0.00000 0.00001 + 218 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 219 8PY -0.00002 0.00000 0.00000 0.00000 0.00003 + 220 8PZ 0.00002 0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 + 255 3S 0.00002 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 + 301 3S 0.00002 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 18F 0 0.00021 + 57 18F+1 0.00000 0.00001 + 58 18F-1 0.00000 0.00000 0.00008 + 59 18F+2 0.00000 0.00000 0.00000 0.00037 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 + 82 2S -0.00089 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00147 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00206 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00039 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00008 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 -0.00008 0.00000 0.00000 + 89 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00039 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 -0.00040 0.00000 0.00000 + 92 8PZ 0.00010 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00066 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 -0.00057 0.00000 0.00000 + 95 9PZ 0.00051 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00016 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 98 10PZ 0.00015 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 -0.00016 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 -0.00079 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 -0.00017 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00003 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00003 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00001 0.00000 -0.00002 0.00002 0.00000 + 162 2S 0.00004 0.00000 -0.00009 0.00007 0.00000 + 163 3S 0.00000 0.00000 -0.00004 0.00002 0.00000 + 164 4S 0.00000 0.00000 0.00001 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00002 -0.00001 0.00000 + 174 8PZ 0.00000 0.00000 -0.00002 -0.00002 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00001 0.00000 -0.00002 0.00002 0.00000 + 208 2S 0.00004 0.00000 -0.00009 0.00007 0.00000 + 209 3S 0.00000 0.00000 -0.00004 0.00002 0.00000 + 210 4S 0.00000 0.00000 0.00001 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00002 -0.00001 0.00000 + 220 8PZ 0.00000 0.00000 -0.00002 -0.00002 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00006 0.00000 -0.00002 -0.00007 0.00000 + 254 2S 0.00031 0.00000 -0.00013 -0.00038 0.00000 + 255 3S 0.00018 0.00000 -0.00020 -0.00028 0.00000 + 256 4S -0.00004 0.00000 0.00002 0.00003 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 262 7PY 0.00003 0.00000 0.00000 0.00002 0.00000 + 263 7PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 264 8PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 266 8PZ 0.00001 0.00000 -0.00001 0.00004 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 269 9PZ 0.00002 0.00000 0.00001 0.00001 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00001 0.00000 0.00000 -0.00002 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00006 0.00000 -0.00002 -0.00007 0.00000 + 300 2S 0.00031 0.00000 -0.00013 -0.00038 0.00000 + 301 3S 0.00018 0.00000 -0.00020 -0.00028 0.00000 + 302 4S -0.00004 0.00000 0.00002 0.00003 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 308 7PY 0.00003 0.00000 0.00000 0.00002 0.00000 + 309 7PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 310 8PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 312 8PZ 0.00001 0.00000 -0.00001 0.00004 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 315 9PZ 0.00002 0.00000 0.00001 0.00001 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00001 0.00000 0.00000 -0.00002 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 18F+3 0.00000 + 62 18F-3 0.00000 0.00030 + 63 19G 0 0.00000 0.00000 0.00001 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00005 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00001 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00009 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00010 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 92 8PZ 0.00000 0.00000 0.00010 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 95 9PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 -0.00003 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 -0.00015 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 -0.00001 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00010 0.00001 0.00000 0.00003 + 162 2S 0.00000 0.00042 0.00002 0.00000 0.00004 + 163 3S 0.00000 0.00015 0.00000 0.00000 0.00000 + 164 4S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 172 8PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00011 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00010 0.00001 0.00000 0.00003 + 208 2S 0.00000 0.00042 0.00002 0.00000 0.00004 + 209 3S 0.00000 0.00015 0.00000 0.00000 0.00000 + 210 4S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 218 8PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00011 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 254 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 255 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00001 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 300 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 301 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00001 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 19G+2 0.00000 + 67 19G-2 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00001 0.00000 0.00000 0.00002 0.00000 + 162 2S 0.00001 0.00000 0.00000 0.00003 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00001 0.00000 0.00000 0.00002 0.00000 + 208 2S 0.00001 0.00000 0.00000 0.00003 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 74 75 + 71 19G-4 0.00000 + 72 20G 0 0.00000 0.00001 + 73 20G+1 0.00000 0.00000 0.00001 + 74 20G-1 0.00000 0.00000 0.00000 0.00001 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 + 82 2S 0.00000 -0.00027 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00021 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00010 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00007 0.00000 + 89 7PZ 0.00000 0.00002 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00031 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00024 0.00000 + 92 8PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00020 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00015 0.00000 + 95 9PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 98 10PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00001 0.00000 0.00002 0.00001 + 162 2S 0.00000 0.00003 0.00000 0.00005 0.00002 + 163 3S 0.00000 0.00001 0.00000 0.00001 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00001 0.00000 0.00002 0.00001 + 208 2S 0.00000 0.00003 0.00000 0.00005 0.00002 + 209 3S 0.00000 0.00001 0.00000 0.00001 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00003 0.00001 + 255 3S 0.00000 0.00000 0.00000 0.00003 0.00001 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00003 0.00001 + 301 3S 0.00000 0.00000 0.00000 0.00003 0.00001 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 77 78 79 80 + 76 20G-2 0.00000 + 77 20G+3 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 84 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 85 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 6S 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 2 C 1S 0.81144 + 82 2S 0.46087 0.40036 + 83 3S -0.00699 -0.03740 0.08303 + 84 4S -0.01653 -0.05361 0.12668 0.27328 + 85 5S -0.00561 -0.01702 0.04445 0.13626 0.12401 + 86 6S -0.00037 -0.00105 0.00277 0.00943 0.00914 + 87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00019 + 162 2S 0.00000 0.00000 -0.00002 -0.00028 0.00135 + 163 3S 0.00003 0.00010 -0.00047 -0.00191 0.00144 + 164 4S 0.00005 0.00014 -0.00031 -0.00119 -0.00212 + 165 5S 0.00000 0.00000 0.00003 0.00008 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 -0.00003 0.00003 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00001 -0.00004 -0.00011 0.00003 + 174 8PZ -0.00001 -0.00005 0.00028 0.00103 0.00039 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00003 0.00010 -0.00031 -0.00079 -0.00019 + 177 9PZ 0.00000 -0.00002 0.00018 0.00006 -0.00144 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00002 0.00001 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00001 0.00004 0.00003 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00001 0.00004 -0.00008 -0.00025 -0.00018 + 191 12D+2 0.00000 0.00000 -0.00001 -0.00001 0.00003 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 -0.00004 -0.00010 -0.00002 + 203 14F+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00019 + 208 2S 0.00000 0.00000 -0.00002 -0.00028 0.00135 + 209 3S 0.00003 0.00010 -0.00047 -0.00191 0.00144 + 210 4S 0.00005 0.00014 -0.00031 -0.00119 -0.00212 + 211 5S 0.00000 0.00000 0.00003 0.00008 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 -0.00003 0.00003 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00001 -0.00004 -0.00011 0.00003 + 220 8PZ -0.00001 -0.00005 0.00028 0.00103 0.00039 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00003 0.00010 -0.00031 -0.00079 -0.00019 + 223 9PZ 0.00000 -0.00002 0.00018 0.00006 -0.00144 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00002 0.00001 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 -0.00001 0.00001 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00001 0.00004 0.00003 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00001 0.00004 -0.00008 -0.00025 -0.00018 + 237 12D+2 0.00000 0.00000 -0.00001 -0.00001 0.00003 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 -0.00001 -0.00002 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00001 -0.00004 -0.00010 -0.00002 + 249 14F+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00002 0.00078 0.00379 0.00317 + 254 2S -0.00031 -0.00138 0.00666 0.02343 0.01994 + 255 3S -0.00012 -0.00150 0.00690 0.02287 0.02419 + 256 4S 0.00062 0.00177 -0.00456 -0.01460 -0.01308 + 257 5S 0.00001 0.00004 -0.00014 -0.00052 -0.00061 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 -0.00001 0.00013 0.00026 0.00009 + 260 6PZ 0.00000 0.00000 0.00005 0.00009 0.00002 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY -0.00005 -0.00024 0.00076 0.00150 0.00059 + 263 7PZ -0.00002 -0.00010 0.00029 0.00053 0.00017 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00023 0.00039 -0.00023 -0.00029 0.00019 + 266 8PZ 0.00018 0.00043 -0.00074 -0.00171 -0.00089 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00004 0.00013 -0.00033 -0.00058 0.00031 + 269 9PZ 0.00005 0.00016 -0.00038 -0.00134 -0.00156 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00002 0.00002 0.00000 + 273 10D+2 0.00000 0.00000 0.00002 0.00002 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 -0.00002 -0.00006 0.00012 0.00014 0.00003 + 278 11D+2 -0.00001 -0.00005 0.00010 0.00012 0.00003 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00003 -0.00008 0.00016 0.00023 0.00001 + 283 12D+2 -0.00003 -0.00009 0.00017 0.00037 0.00017 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 -0.00001 -0.00002 0.00002 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 -0.00001 -0.00001 0.00002 0.00002 0.00000 + 295 14F+2 -0.00005 -0.00011 0.00012 0.00011 0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 -0.00002 -0.00005 0.00005 0.00004 0.00000 + 299 6 H 1S 0.00000 -0.00002 0.00078 0.00379 0.00317 + 300 2S -0.00031 -0.00138 0.00666 0.02343 0.01994 + 301 3S -0.00012 -0.00150 0.00690 0.02287 0.02419 + 302 4S 0.00062 0.00177 -0.00456 -0.01460 -0.01308 + 303 5S 0.00001 0.00004 -0.00014 -0.00052 -0.00061 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 -0.00001 0.00013 0.00026 0.00009 + 306 6PZ 0.00000 0.00000 0.00005 0.00009 0.00002 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY -0.00005 -0.00024 0.00076 0.00150 0.00059 + 309 7PZ -0.00002 -0.00010 0.00029 0.00053 0.00017 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00023 0.00039 -0.00023 -0.00029 0.00019 + 312 8PZ 0.00018 0.00043 -0.00074 -0.00171 -0.00089 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00004 0.00013 -0.00033 -0.00058 0.00031 + 315 9PZ 0.00005 0.00016 -0.00038 -0.00134 -0.00156 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00002 0.00002 0.00000 + 319 10D+2 0.00000 0.00000 0.00002 0.00002 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 -0.00002 -0.00006 0.00012 0.00014 0.00003 + 324 11D+2 -0.00001 -0.00005 0.00010 0.00012 0.00003 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00003 -0.00008 0.00016 0.00023 0.00001 + 329 12D+2 -0.00003 -0.00009 0.00017 0.00037 0.00017 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 -0.00001 -0.00002 0.00002 0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 -0.00001 -0.00001 0.00002 0.00002 0.00000 + 341 14F+2 -0.00005 -0.00011 0.00012 0.00011 0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 -0.00002 -0.00005 0.00005 0.00004 0.00000 + 86 87 88 89 90 + 86 6S 0.00133 + 87 7PX 0.00000 0.01914 + 88 7PY 0.00000 0.00000 0.02629 + 89 7PZ 0.00000 0.00000 0.00000 0.02917 + 90 8PX 0.00000 0.02426 0.00000 0.00000 0.07206 + 91 8PY 0.00000 0.00000 0.03245 0.00000 0.00000 + 92 8PZ 0.00000 0.00000 0.00000 0.03591 0.00000 + 93 9PX 0.00000 0.01369 0.00000 0.00000 0.07011 + 94 9PY 0.00000 0.00000 0.02091 0.00000 0.00000 + 95 9PZ 0.00000 0.00000 0.00000 0.01865 0.00000 + 96 10PX 0.00000 0.00256 0.00000 0.00000 0.01756 + 97 10PY 0.00000 0.00000 0.00473 0.00000 0.00000 + 98 10PZ 0.00000 0.00000 0.00000 0.00278 0.00000 + 99 11PX 0.00000 0.00005 0.00000 0.00000 0.00035 + 100 11PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 101 11PZ 0.00000 0.00000 0.00000 0.00005 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.00032 0.00000 0.00000 0.00000 0.00000 + 163 3S -0.00060 0.00000 0.00003 -0.00008 0.00000 + 164 4S 0.00016 0.00000 0.00001 -0.00003 0.00000 + 165 5S 0.00004 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00001 0.00000 0.00000 0.00012 + 173 8PY 0.00000 0.00000 0.00001 -0.00001 0.00000 + 174 8PZ 0.00007 0.00000 0.00002 0.00001 0.00000 + 175 9PX 0.00000 0.00001 0.00000 0.00000 0.00010 + 176 9PY -0.00004 0.00000 -0.00001 -0.00003 0.00000 + 177 9PZ 0.00003 0.00000 0.00008 0.00004 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 189 12D+1 0.00000 0.00001 0.00000 0.00000 0.00008 + 190 12D-1 -0.00001 0.00000 0.00000 0.00002 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 202 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 + 208 2S -0.00032 0.00000 0.00000 0.00000 0.00000 + 209 3S -0.00060 0.00000 0.00003 -0.00008 0.00000 + 210 4S 0.00016 0.00000 0.00001 -0.00003 0.00000 + 211 5S 0.00004 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00012 + 219 8PY 0.00000 0.00000 0.00001 -0.00001 0.00000 + 220 8PZ 0.00007 0.00000 0.00002 0.00001 0.00000 + 221 9PX 0.00000 0.00001 0.00000 0.00000 0.00010 + 222 9PY -0.00004 0.00000 -0.00001 -0.00003 0.00000 + 223 9PZ 0.00003 0.00000 0.00008 0.00004 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00002 0.00000 0.00000 + 235 12D+1 0.00000 0.00001 0.00000 0.00000 0.00008 + 236 12D-1 -0.00001 0.00000 0.00000 0.00002 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 248 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00020 0.00000 0.00012 0.00005 0.00000 + 254 2S 0.00130 0.00000 0.00254 0.00098 0.00000 + 255 3S 0.00175 0.00000 0.00184 0.00091 0.00000 + 256 4S -0.00131 0.00000 -0.00041 -0.00004 0.00000 + 257 5S -0.00010 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 259 6PY 0.00000 0.00000 0.00002 0.00002 0.00000 + 260 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 261 7PX 0.00000 0.00006 0.00000 0.00000 0.00040 + 262 7PY 0.00002 0.00000 0.00025 0.00020 0.00000 + 263 7PZ 0.00000 0.00000 0.00019 0.00001 0.00000 + 264 8PX 0.00000 0.00025 0.00000 0.00000 0.00152 + 265 8PY 0.00000 0.00000 -0.00018 0.00010 0.00000 + 266 8PZ -0.00004 0.00000 -0.00012 0.00008 0.00000 + 267 9PX 0.00000 0.00004 0.00000 0.00000 0.00026 + 268 9PY 0.00001 0.00000 0.00011 0.00003 0.00000 + 269 9PZ -0.00007 0.00000 -0.00001 0.00011 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 272 10D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00001 0.00001 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 275 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 276 11D+1 0.00000 0.00003 0.00000 0.00000 0.00014 + 277 11D-1 0.00000 0.00000 0.00009 0.00001 0.00000 + 278 11D+2 0.00000 0.00000 0.00004 0.00005 0.00000 + 279 11D-2 0.00000 0.00005 0.00000 0.00000 0.00024 + 280 12D 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 281 12D+1 0.00000 0.00003 0.00000 0.00000 0.00015 + 282 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 283 12D+2 0.00000 0.00000 -0.00001 0.00003 0.00000 + 284 12D-2 0.00000 0.00002 0.00000 0.00000 0.00010 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00002 0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 290 13F+3 0.00000 0.00001 0.00000 0.00000 0.00002 + 291 13F-3 0.00000 0.00000 0.00001 0.00001 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 294 14F-1 0.00000 0.00000 0.00003 -0.00002 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 296 14F-2 0.00000 0.00001 0.00000 0.00000 0.00005 + 297 14F+3 0.00000 0.00001 0.00000 0.00000 0.00003 + 298 14F-3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 299 6 H 1S 0.00020 0.00000 0.00012 0.00005 0.00000 + 300 2S 0.00130 0.00000 0.00254 0.00098 0.00000 + 301 3S 0.00175 0.00000 0.00184 0.00091 0.00000 + 302 4S -0.00131 0.00000 -0.00041 -0.00004 0.00000 + 303 5S -0.00010 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 305 6PY 0.00000 0.00000 0.00002 0.00002 0.00000 + 306 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 307 7PX 0.00000 0.00006 0.00000 0.00000 0.00040 + 308 7PY 0.00002 0.00000 0.00025 0.00020 0.00000 + 309 7PZ 0.00000 0.00000 0.00019 0.00001 0.00000 + 310 8PX 0.00000 0.00025 0.00000 0.00000 0.00152 + 311 8PY 0.00000 0.00000 -0.00018 0.00010 0.00000 + 312 8PZ -0.00004 0.00000 -0.00012 0.00008 0.00000 + 313 9PX 0.00000 0.00004 0.00000 0.00000 0.00026 + 314 9PY 0.00001 0.00000 0.00011 0.00003 0.00000 + 315 9PZ -0.00007 0.00000 -0.00001 0.00011 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 318 10D-1 0.00000 0.00000 0.00002 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00001 0.00001 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 321 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 322 11D+1 0.00000 0.00003 0.00000 0.00000 0.00014 + 323 11D-1 0.00000 0.00000 0.00009 0.00001 0.00000 + 324 11D+2 0.00000 0.00000 0.00004 0.00005 0.00000 + 325 11D-2 0.00000 0.00005 0.00000 0.00000 0.00024 + 326 12D 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 327 12D+1 0.00000 0.00003 0.00000 0.00000 0.00015 + 328 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 329 12D+2 0.00000 0.00000 -0.00001 0.00003 0.00000 + 330 12D-2 0.00000 0.00002 0.00000 0.00000 0.00010 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00002 0.00001 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00002 + 336 13F+3 0.00000 0.00001 0.00000 0.00000 0.00002 + 337 13F-3 0.00000 0.00000 0.00001 0.00001 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 340 14F-1 0.00000 0.00000 0.00003 -0.00002 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 -0.00001 0.00000 + 342 14F-2 0.00000 0.00001 0.00000 0.00000 0.00005 + 343 14F+3 0.00000 0.00001 0.00000 0.00000 0.00003 + 344 14F-3 0.00000 0.00000 -0.00002 0.00000 0.00000 + 91 92 93 94 95 + 91 8PY 0.09388 + 92 8PZ 0.00000 0.10364 + 93 9PX 0.00000 0.00000 0.12949 + 94 9PY 0.10433 0.00000 0.00000 0.22264 + 95 9PZ 0.00000 0.09307 0.00000 0.00000 0.16451 + 96 10PX 0.00000 0.00000 0.05439 0.00000 0.00000 + 97 10PY 0.03160 0.00000 0.00000 0.11611 0.00000 + 98 10PZ 0.00000 0.01857 0.00000 0.00000 0.05405 + 99 11PX 0.00000 0.00000 0.00145 0.00000 0.00000 + 100 11PY 0.00008 0.00000 0.00000 0.00034 0.00000 + 101 11PZ 0.00000 0.00036 0.00000 0.00000 0.00131 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00005 + 162 2S -0.00001 -0.00006 0.00000 -0.00065 -0.00057 + 163 3S 0.00028 -0.00077 0.00000 0.00091 -0.00237 + 164 4S 0.00008 -0.00023 0.00000 0.00089 -0.00102 + 165 5S -0.00001 0.00000 0.00000 -0.00006 -0.00002 + 166 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 169 7PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 170 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00004 + 171 7PZ 0.00000 0.00000 0.00000 0.00001 0.00006 + 172 8PX 0.00000 0.00000 0.00068 0.00000 0.00000 + 173 8PY 0.00004 -0.00011 0.00000 -0.00011 -0.00034 + 174 8PZ 0.00018 0.00008 0.00000 0.00088 -0.00008 + 175 9PX 0.00000 0.00000 0.00041 0.00000 0.00000 + 176 9PY -0.00007 -0.00019 0.00000 -0.00053 -0.00046 + 177 9PZ 0.00057 0.00026 0.00000 0.00225 0.00058 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00002 -0.00001 + 184 11D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 185 11D-1 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 187 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 188 12D 0 0.00012 -0.00001 0.00000 0.00029 -0.00001 + 189 12D+1 0.00000 0.00000 0.00026 0.00000 0.00000 + 190 12D-1 0.00000 0.00015 0.00000 -0.00002 0.00033 + 191 12D+2 -0.00002 -0.00005 0.00000 -0.00009 -0.00009 + 192 12D-2 0.00000 0.00000 0.00005 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00003 -0.00001 0.00000 0.00008 0.00000 + 201 14F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 202 14F-1 0.00000 0.00003 0.00000 0.00000 0.00006 + 203 14F+2 0.00000 0.00000 0.00000 0.00001 0.00001 + 204 14F-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00005 + 208 2S -0.00001 -0.00006 0.00000 -0.00065 -0.00057 + 209 3S 0.00028 -0.00077 0.00000 0.00091 -0.00237 + 210 4S 0.00008 -0.00023 0.00000 0.00089 -0.00102 + 211 5S -0.00001 0.00000 0.00000 -0.00006 -0.00002 + 212 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 215 7PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 216 7PY 0.00000 -0.00001 0.00000 0.00000 -0.00004 + 217 7PZ 0.00000 0.00000 0.00000 0.00001 0.00006 + 218 8PX 0.00000 0.00000 0.00068 0.00000 0.00000 + 219 8PY 0.00004 -0.00011 0.00000 -0.00011 -0.00034 + 220 8PZ 0.00018 0.00008 0.00000 0.00088 -0.00008 + 221 9PX 0.00000 0.00000 0.00041 0.00000 0.00000 + 222 9PY -0.00007 -0.00019 0.00000 -0.00053 -0.00046 + 223 9PZ 0.00057 0.00026 0.00000 0.00225 0.00058 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00002 -0.00001 + 230 11D+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 231 11D-1 0.00000 -0.00001 0.00000 0.00000 -0.00002 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 233 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 234 12D 0 0.00012 -0.00001 0.00000 0.00029 -0.00001 + 235 12D+1 0.00000 0.00000 0.00026 0.00000 0.00000 + 236 12D-1 0.00000 0.00015 0.00000 -0.00002 0.00033 + 237 12D+2 -0.00002 -0.00005 0.00000 -0.00009 -0.00009 + 238 12D-2 0.00000 0.00000 0.00005 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00003 -0.00001 0.00000 0.00008 0.00000 + 247 14F+1 0.00000 0.00000 0.00005 0.00000 0.00000 + 248 14F-1 0.00000 0.00003 0.00000 0.00000 0.00006 + 249 14F+2 0.00000 0.00000 0.00000 0.00001 0.00001 + 250 14F-2 0.00000 0.00000 0.00003 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00285 0.00112 0.00000 0.00857 0.00320 + 254 2S 0.01748 0.00685 0.00000 0.04444 0.01636 + 255 3S 0.01122 0.00559 0.00000 0.03187 0.01463 + 256 4S -0.00283 -0.00027 0.00000 -0.01115 -0.00137 + 257 5S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 258 6PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 259 6PY 0.00016 0.00016 0.00000 0.00010 0.00019 + 260 6PZ 0.00015 0.00000 0.00000 0.00018 0.00000 + 261 7PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 262 7PY 0.00095 0.00093 0.00000 0.00048 0.00115 + 263 7PZ 0.00088 0.00000 0.00000 0.00114 -0.00020 + 264 8PX 0.00000 0.00000 0.00375 0.00000 0.00000 + 265 8PY -0.00056 0.00047 0.00000 0.00068 0.00069 + 266 8PZ -0.00061 0.00065 0.00000 -0.00132 0.00229 + 267 9PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 268 9PY 0.00079 0.00019 0.00000 0.00363 0.00049 + 269 9PZ -0.00008 0.00079 0.00000 -0.00044 0.00276 + 270 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 271 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 272 10D-1 0.00007 0.00001 0.00000 0.00002 -0.00001 + 273 10D+2 0.00002 0.00003 0.00000 -0.00001 0.00001 + 274 10D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 275 11D 0 0.00001 0.00003 0.00000 0.00002 0.00005 + 276 11D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 277 11D-1 0.00022 -0.00003 0.00000 0.00006 -0.00013 + 278 11D+2 0.00003 0.00016 0.00000 -0.00014 0.00011 + 279 11D-2 0.00000 0.00000 0.00029 0.00000 0.00000 + 280 12D 0 0.00029 -0.00002 0.00000 0.00066 -0.00003 + 281 12D+1 0.00000 0.00000 0.00030 0.00000 0.00000 + 282 12D-1 -0.00001 0.00006 0.00000 -0.00015 0.00006 + 283 12D+2 -0.00003 0.00015 0.00000 -0.00006 0.00022 + 284 12D-2 0.00000 0.00000 0.00021 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 288 13F+2 0.00002 0.00000 0.00000 -0.00001 0.00000 + 289 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 291 13F-3 0.00000 0.00001 0.00000 -0.00001 0.00000 + 292 14F 0 -0.00001 -0.00001 0.00000 -0.00002 0.00000 + 293 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 294 14F-1 0.00009 -0.00008 0.00000 0.00009 -0.00010 + 295 14F+2 -0.00004 -0.00004 0.00000 -0.00010 -0.00007 + 296 14F-2 0.00000 0.00000 0.00005 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00003 0.00000 0.00000 + 298 14F-3 -0.00008 0.00001 0.00000 -0.00012 0.00001 + 299 6 H 1S 0.00285 0.00112 0.00000 0.00857 0.00320 + 300 2S 0.01748 0.00685 0.00000 0.04444 0.01636 + 301 3S 0.01122 0.00559 0.00000 0.03187 0.01463 + 302 4S -0.00283 -0.00027 0.00000 -0.01115 -0.00137 + 303 5S 0.00000 0.00000 0.00000 0.00000 -0.00002 + 304 6PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 305 6PY 0.00016 0.00016 0.00000 0.00010 0.00019 + 306 6PZ 0.00015 0.00000 0.00000 0.00018 0.00000 + 307 7PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 308 7PY 0.00095 0.00093 0.00000 0.00048 0.00115 + 309 7PZ 0.00088 0.00000 0.00000 0.00114 -0.00020 + 310 8PX 0.00000 0.00000 0.00375 0.00000 0.00000 + 311 8PY -0.00056 0.00047 0.00000 0.00068 0.00069 + 312 8PZ -0.00061 0.00065 0.00000 -0.00132 0.00229 + 313 9PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 314 9PY 0.00079 0.00019 0.00000 0.00363 0.00049 + 315 9PZ -0.00008 0.00079 0.00000 -0.00044 0.00276 + 316 10D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 317 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 318 10D-1 0.00007 0.00001 0.00000 0.00002 -0.00001 + 319 10D+2 0.00002 0.00003 0.00000 -0.00001 0.00001 + 320 10D-2 0.00000 0.00000 0.00002 0.00000 0.00000 + 321 11D 0 0.00001 0.00003 0.00000 0.00002 0.00005 + 322 11D+1 0.00000 0.00000 0.00016 0.00000 0.00000 + 323 11D-1 0.00022 -0.00003 0.00000 0.00006 -0.00013 + 324 11D+2 0.00003 0.00016 0.00000 -0.00014 0.00011 + 325 11D-2 0.00000 0.00000 0.00029 0.00000 0.00000 + 326 12D 0 0.00029 -0.00002 0.00000 0.00066 -0.00003 + 327 12D+1 0.00000 0.00000 0.00030 0.00000 0.00000 + 328 12D-1 -0.00001 0.00006 0.00000 -0.00015 0.00006 + 329 12D+2 -0.00003 0.00015 0.00000 -0.00006 0.00022 + 330 12D-2 0.00000 0.00000 0.00021 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 334 13F+2 0.00002 0.00000 0.00000 -0.00001 0.00000 + 335 13F-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00001 0.00000 0.00000 + 337 13F-3 0.00000 0.00001 0.00000 -0.00001 0.00000 + 338 14F 0 -0.00001 -0.00001 0.00000 -0.00002 0.00000 + 339 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 340 14F-1 0.00009 -0.00008 0.00000 0.00009 -0.00010 + 341 14F+2 -0.00004 -0.00004 0.00000 -0.00010 -0.00007 + 342 14F-2 0.00000 0.00000 0.00005 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00003 0.00000 0.00000 + 344 14F-3 -0.00008 0.00001 0.00000 -0.00012 0.00001 + 96 97 98 99 100 + 96 10PX 0.04442 + 97 10PY 0.00000 0.12463 + 98 10PZ 0.00000 0.00000 0.03571 + 99 11PX 0.00207 0.00000 0.00000 0.00021 + 100 11PY 0.00000 0.00050 0.00000 0.00000 0.00001 + 101 11PZ 0.00000 0.00000 0.00155 0.00000 0.00000 + 102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00050 -0.00033 0.00000 0.00000 + 162 2S 0.00000 -0.00338 -0.00221 0.00000 0.00002 + 163 3S 0.00000 -0.00109 -0.00413 0.00000 0.00005 + 164 4S 0.00000 0.00316 -0.00021 0.00000 -0.00003 + 165 5S 0.00000 -0.00011 -0.00001 0.00000 0.00000 + 166 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 168 6PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 + 169 7PX 0.00013 0.00000 0.00000 0.00001 0.00000 + 170 7PY 0.00000 0.00003 -0.00006 0.00000 0.00000 + 171 7PZ 0.00000 -0.00006 0.00001 0.00000 0.00000 + 172 8PX 0.00087 0.00000 0.00000 0.00005 0.00000 + 173 8PY 0.00000 -0.00096 -0.00019 0.00000 0.00000 + 174 8PZ 0.00000 0.00085 0.00009 0.00000 0.00000 + 175 9PX 0.00050 0.00000 0.00000 0.00004 0.00000 + 176 9PY 0.00000 -0.00169 -0.00035 0.00000 0.00001 + 177 9PZ 0.00000 0.00251 0.00020 0.00000 0.00001 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 184 11D+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00002 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 189 12D+1 0.00018 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00003 0.00006 0.00000 0.00000 + 191 12D+2 0.00000 -0.00008 -0.00004 0.00000 0.00000 + 192 12D-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00003 0.00001 0.00000 0.00000 + 201 14F+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 204 14F-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00050 -0.00033 0.00000 0.00000 + 208 2S 0.00000 -0.00338 -0.00221 0.00000 0.00002 + 209 3S 0.00000 -0.00109 -0.00413 0.00000 0.00005 + 210 4S 0.00000 0.00316 -0.00021 0.00000 -0.00003 + 211 5S 0.00000 -0.00011 -0.00001 0.00000 0.00000 + 212 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 214 6PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 + 215 7PX 0.00013 0.00000 0.00000 0.00001 0.00000 + 216 7PY 0.00000 0.00003 -0.00006 0.00000 0.00000 + 217 7PZ 0.00000 -0.00006 0.00001 0.00000 0.00000 + 218 8PX 0.00087 0.00000 0.00000 0.00005 0.00000 + 219 8PY 0.00000 -0.00096 -0.00019 0.00000 0.00000 + 220 8PZ 0.00000 0.00085 0.00009 0.00000 0.00000 + 221 9PX 0.00050 0.00000 0.00000 0.00004 0.00000 + 222 9PY 0.00000 -0.00169 -0.00035 0.00000 0.00001 + 223 9PZ 0.00000 0.00251 0.00020 0.00000 0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 230 11D+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00002 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00007 0.00000 0.00000 0.00000 + 235 12D+1 0.00018 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00003 0.00006 0.00000 0.00000 + 237 12D+2 0.00000 -0.00008 -0.00004 0.00000 0.00000 + 238 12D-2 0.00004 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00003 0.00001 0.00000 0.00000 + 247 14F+1 0.00002 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 250 14F-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00390 0.00091 0.00000 0.00001 + 254 2S 0.00000 0.02347 0.00537 0.00000 0.00006 + 255 3S 0.00000 0.02163 0.00666 0.00000 0.00010 + 256 4S 0.00000 -0.01330 -0.00101 0.00000 -0.00008 + 257 5S 0.00000 0.00004 -0.00003 0.00000 0.00000 + 258 6PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 -0.00003 0.00002 0.00000 0.00000 + 260 6PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 261 7PX 0.00037 0.00000 0.00000 0.00001 0.00000 + 262 7PY 0.00000 -0.00036 0.00015 0.00000 0.00000 + 263 7PZ 0.00000 0.00024 -0.00010 0.00000 0.00000 + 264 8PX 0.00211 0.00000 0.00000 0.00007 0.00000 + 265 8PY 0.00000 0.00254 0.00016 0.00000 0.00001 + 266 8PZ 0.00000 -0.00058 0.00115 0.00000 0.00000 + 267 9PX 0.00086 0.00000 0.00000 0.00005 0.00000 + 268 9PY 0.00000 0.00550 0.00025 0.00000 0.00004 + 269 9PZ 0.00000 -0.00067 0.00235 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 276 11D+1 0.00003 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 278 11D+2 0.00000 -0.00006 0.00001 0.00000 0.00000 + 279 11D-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00028 -0.00001 0.00000 0.00000 + 281 12D+1 0.00012 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 -0.00013 0.00005 0.00000 0.00000 + 283 12D+2 0.00000 0.00001 0.00004 0.00000 0.00000 + 284 12D-2 0.00008 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 295 14F+2 0.00000 -0.00002 -0.00001 0.00000 0.00000 + 296 14F-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 -0.00002 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00390 0.00091 0.00000 0.00001 + 300 2S 0.00000 0.02347 0.00537 0.00000 0.00006 + 301 3S 0.00000 0.02163 0.00666 0.00000 0.00010 + 302 4S 0.00000 -0.01330 -0.00101 0.00000 -0.00008 + 303 5S 0.00000 0.00004 -0.00003 0.00000 0.00000 + 304 6PX 0.00004 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 -0.00003 0.00002 0.00000 0.00000 + 306 6PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 307 7PX 0.00037 0.00000 0.00000 0.00001 0.00000 + 308 7PY 0.00000 -0.00036 0.00015 0.00000 0.00000 + 309 7PZ 0.00000 0.00024 -0.00010 0.00000 0.00000 + 310 8PX 0.00211 0.00000 0.00000 0.00007 0.00000 + 311 8PY 0.00000 0.00254 0.00016 0.00000 0.00001 + 312 8PZ 0.00000 -0.00058 0.00115 0.00000 0.00000 + 313 9PX 0.00086 0.00000 0.00000 0.00005 0.00000 + 314 9PY 0.00000 0.00550 0.00025 0.00000 0.00004 + 315 9PZ 0.00000 -0.00067 0.00235 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 322 11D+1 0.00003 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 -0.00003 -0.00003 0.00000 0.00000 + 324 11D+2 0.00000 -0.00006 0.00001 0.00000 0.00000 + 325 11D-2 0.00006 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00028 -0.00001 0.00000 0.00000 + 327 12D+1 0.00012 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.00013 0.00005 0.00000 0.00000 + 329 12D+2 0.00000 0.00001 0.00004 0.00000 0.00000 + 330 12D-2 0.00008 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00001 -0.00001 0.00000 0.00000 + 341 14F+2 0.00000 -0.00002 -0.00001 0.00000 0.00000 + 342 14F-2 0.00001 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 -0.00002 0.00000 0.00000 0.00000 + 101 102 103 104 105 + 101 11PZ 0.00016 + 102 12D 0 0.00000 0.00011 + 103 12D+1 0.00000 0.00000 0.00004 + 104 12D-1 0.00000 0.00000 0.00000 0.00014 + 105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00005 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00000 0.00019 0.00000 0.00000 0.00000 + 108 13D+1 0.00000 0.00000 0.00011 0.00000 0.00000 + 109 13D-1 0.00000 0.00000 0.00000 0.00025 0.00000 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00010 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00012 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00028 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00009 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00002 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.00017 0.00000 0.00000 0.00000 0.00000 + 163 3S -0.00033 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 177 9PZ -0.00004 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 + 208 2S -0.00017 0.00000 0.00000 0.00000 0.00000 + 209 3S -0.00033 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 223 9PZ -0.00004 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00000 0.00000 0.00003 0.00001 + 254 2S 0.00010 0.00001 0.00000 0.00023 0.00010 + 255 3S 0.00018 0.00000 0.00000 0.00005 0.00003 + 256 4S -0.00002 0.00000 0.00000 -0.00001 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00002 0.00001 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 266 8PZ 0.00003 -0.00001 0.00000 0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00001 0.00000 0.00000 0.00003 0.00001 + 300 2S 0.00010 0.00001 0.00000 0.00023 0.00010 + 301 3S 0.00018 0.00000 0.00000 0.00005 0.00003 + 302 4S -0.00002 0.00000 0.00000 -0.00001 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00002 0.00001 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 312 8PZ 0.00003 -0.00001 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + 106 12D-2 0.00000 + 107 13D 0 0.00000 0.00083 + 108 13D+1 0.00000 0.00000 0.00072 + 109 13D-1 0.00000 0.00000 0.00000 0.00115 + 110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00052 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.00000 0.00105 0.00000 0.00000 0.00000 + 113 14D+1 0.00000 0.00000 0.00054 0.00000 0.00000 + 114 14D-1 0.00000 0.00000 0.00000 0.00257 0.00000 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00098 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00021 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00008 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00012 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00001 0.00000 0.00007 0.00000 + 163 3S 0.00000 -0.00007 0.00000 0.00009 0.00000 + 164 4S 0.00000 -0.00002 0.00000 -0.00007 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 172 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 173 8PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 + 174 8PZ 0.00000 0.00001 0.00000 -0.00005 0.00001 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 190 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00001 0.00000 0.00007 0.00000 + 209 3S 0.00000 -0.00007 0.00000 0.00009 0.00000 + 210 4S 0.00000 -0.00002 0.00000 -0.00007 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 218 8PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 219 8PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 + 220 8PZ 0.00000 0.00001 0.00000 -0.00005 0.00001 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00001 0.00000 0.00002 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 236 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00001 0.00000 0.00054 0.00028 + 254 2S 0.00000 0.00005 0.00000 0.00202 0.00102 + 255 3S 0.00000 0.00003 0.00000 0.00055 0.00035 + 256 4S 0.00000 0.00000 0.00000 -0.00008 -0.00002 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00002 0.00001 + 260 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 + 261 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 262 7PY 0.00000 -0.00002 0.00000 0.00008 0.00001 + 263 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00003 + 264 8PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 265 8PY 0.00000 -0.00003 0.00000 -0.00004 -0.00001 + 266 8PZ 0.00000 -0.00006 0.00000 0.00007 -0.00004 + 267 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 268 9PY 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 269 9PZ 0.00000 -0.00002 0.00000 0.00004 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 281 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 -0.00001 0.00000 0.00000 0.00001 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00001 + 299 6 H 1S 0.00000 0.00001 0.00000 0.00054 0.00028 + 300 2S 0.00000 0.00005 0.00000 0.00202 0.00102 + 301 3S 0.00000 0.00003 0.00000 0.00055 0.00035 + 302 4S 0.00000 0.00000 0.00000 -0.00008 -0.00002 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00002 0.00001 + 306 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 + 307 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 308 7PY 0.00000 -0.00002 0.00000 0.00008 0.00001 + 309 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00003 + 310 8PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 311 8PY 0.00000 -0.00003 0.00000 -0.00004 -0.00001 + 312 8PZ 0.00000 -0.00006 0.00000 0.00007 -0.00004 + 313 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00001 0.00000 0.00002 -0.00001 + 315 9PZ 0.00000 -0.00002 0.00000 0.00004 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 -0.00001 0.00000 0.00000 0.00001 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00001 + 111 112 113 114 115 + 111 13D-2 0.00000 + 112 14D 0 0.00000 0.00455 + 113 14D+1 0.00000 0.00000 0.00101 + 114 14D-1 0.00000 0.00000 0.00000 0.01458 + 115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00486 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 0.00000 0.00166 0.00000 0.00000 0.00000 + 118 15D+1 0.00000 0.00000 0.00011 0.00000 0.00000 + 119 15D-1 0.00000 0.00000 0.00000 0.00132 0.00000 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00127 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00007 0.00000 0.00028 -0.00001 + 162 2S 0.00000 0.00044 0.00000 0.00191 -0.00007 + 163 3S 0.00000 0.00015 0.00000 0.00087 -0.00008 + 164 4S 0.00000 -0.00028 0.00000 -0.00078 0.00002 + 165 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00001 0.00000 0.00001 0.00000 + 169 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 170 7PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00003 0.00000 0.00006 -0.00001 + 172 8PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 173 8PY 0.00000 -0.00008 0.00000 0.00016 -0.00001 + 174 8PZ 0.00000 -0.00004 0.00000 -0.00041 0.00006 + 175 9PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 176 9PY 0.00000 -0.00007 0.00000 0.00032 0.00001 + 177 9PZ 0.00000 -0.00002 0.00000 -0.00023 -0.00001 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 190 12D-1 0.00000 0.00004 0.00000 -0.00001 0.00004 + 191 12D+2 0.00000 -0.00001 0.00000 0.00003 0.00000 + 192 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 203 14F+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 207 4 H 1S 0.00000 0.00007 0.00000 0.00028 -0.00001 + 208 2S 0.00000 0.00044 0.00000 0.00191 -0.00007 + 209 3S 0.00000 0.00015 0.00000 0.00087 -0.00008 + 210 4S 0.00000 -0.00028 0.00000 -0.00078 0.00002 + 211 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00001 0.00000 0.00001 0.00000 + 215 7PX 0.00000 0.00000 0.00003 0.00000 0.00000 + 216 7PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00003 0.00000 0.00006 -0.00001 + 218 8PX 0.00000 0.00000 0.00015 0.00000 0.00000 + 219 8PY 0.00000 -0.00008 0.00000 0.00016 -0.00001 + 220 8PZ 0.00000 -0.00004 0.00000 -0.00041 0.00006 + 221 9PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 222 9PY 0.00000 -0.00007 0.00000 0.00032 0.00001 + 223 9PZ 0.00000 -0.00002 0.00000 -0.00023 -0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00003 0.00000 0.00000 + 236 12D-1 0.00000 0.00004 0.00000 -0.00001 0.00004 + 237 12D+2 0.00000 -0.00001 0.00000 0.00003 0.00000 + 238 12D-2 0.00000 0.00000 0.00001 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 249 14F+2 0.00000 0.00001 0.00000 -0.00001 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 + 253 5 H 1S 0.00000 0.00006 0.00000 0.00193 0.00080 + 254 2S 0.00000 0.00028 0.00000 0.00862 0.00348 + 255 3S 0.00000 0.00020 0.00000 0.00399 0.00197 + 256 4S 0.00000 -0.00001 0.00000 -0.00093 -0.00020 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 259 6PY 0.00000 -0.00002 0.00000 0.00001 -0.00002 + 260 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00001 + 261 7PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 262 7PY 0.00000 -0.00013 0.00000 0.00002 -0.00017 + 263 7PZ 0.00000 0.00005 0.00000 -0.00023 0.00005 + 264 8PX 0.00000 0.00000 -0.00020 0.00000 0.00000 + 265 8PY 0.00000 -0.00010 0.00000 0.00024 -0.00006 + 266 8PZ 0.00000 -0.00043 0.00000 0.00054 -0.00016 + 267 9PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 268 9PY 0.00000 -0.00010 0.00000 0.00032 -0.00008 + 269 9PZ 0.00000 -0.00016 0.00000 0.00042 -0.00003 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 276 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 277 11D-1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 278 11D+2 0.00000 -0.00002 0.00000 -0.00002 0.00001 + 279 11D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00007 0.00000 + 281 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00006 -0.00001 + 283 12D+2 0.00000 -0.00006 0.00000 0.00001 0.00010 + 284 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 293 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 294 14F-1 0.00000 -0.00001 0.00000 0.00002 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00003 0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 -0.00002 0.00002 + 299 6 H 1S 0.00000 0.00006 0.00000 0.00193 0.00080 + 300 2S 0.00000 0.00028 0.00000 0.00862 0.00348 + 301 3S 0.00000 0.00020 0.00000 0.00399 0.00197 + 302 4S 0.00000 -0.00001 0.00000 -0.00093 -0.00020 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 305 6PY 0.00000 -0.00002 0.00000 0.00001 -0.00002 + 306 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00001 + 307 7PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 308 7PY 0.00000 -0.00013 0.00000 0.00002 -0.00017 + 309 7PZ 0.00000 0.00005 0.00000 -0.00023 0.00005 + 310 8PX 0.00000 0.00000 -0.00020 0.00000 0.00000 + 311 8PY 0.00000 -0.00010 0.00000 0.00024 -0.00006 + 312 8PZ 0.00000 -0.00043 0.00000 0.00054 -0.00016 + 313 9PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 314 9PY 0.00000 -0.00010 0.00000 0.00032 -0.00008 + 315 9PZ 0.00000 -0.00016 0.00000 0.00042 -0.00003 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 323 11D-1 0.00000 0.00001 0.00000 0.00000 -0.00001 + 324 11D+2 0.00000 -0.00002 0.00000 -0.00002 0.00001 + 325 11D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00007 0.00000 + 327 12D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00006 -0.00001 + 329 12D+2 0.00000 -0.00006 0.00000 0.00001 0.00010 + 330 12D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 -0.00001 0.00000 0.00001 0.00000 + 339 14F+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 340 14F-1 0.00000 -0.00001 0.00000 0.00002 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00003 0.00001 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00002 0.00002 + 116 117 118 119 120 + 116 14D-2 0.00000 + 117 15D 0 0.00000 0.00216 + 118 15D+1 0.00000 0.00000 0.00003 + 119 15D-1 0.00000 0.00000 0.00000 0.00233 + 120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00093 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00008 0.00000 -0.00022 -0.00001 + 162 2S 0.00000 -0.00049 0.00000 -0.00133 -0.00005 + 163 3S 0.00000 -0.00084 0.00000 -0.00194 -0.00004 + 164 4S 0.00000 -0.00007 0.00000 0.00077 0.00003 + 165 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 170 7PY 0.00000 -0.00002 0.00000 0.00003 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 172 8PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 173 8PY 0.00000 -0.00006 0.00000 -0.00002 -0.00001 + 174 8PZ 0.00000 -0.00002 0.00000 -0.00001 0.00002 + 175 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 176 9PY 0.00000 -0.00010 0.00000 -0.00026 -0.00001 + 177 9PZ 0.00000 -0.00018 0.00000 -0.00001 -0.00001 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00001 0.00002 + 191 12D+2 0.00000 -0.00001 0.00000 0.00002 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00008 0.00000 -0.00022 -0.00001 + 208 2S 0.00000 -0.00049 0.00000 -0.00133 -0.00005 + 209 3S 0.00000 -0.00084 0.00000 -0.00194 -0.00004 + 210 4S 0.00000 -0.00007 0.00000 0.00077 0.00003 + 211 5S 0.00000 0.00000 0.00000 0.00001 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 216 7PY 0.00000 -0.00002 0.00000 0.00003 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 218 8PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 219 8PY 0.00000 -0.00006 0.00000 -0.00002 -0.00001 + 220 8PZ 0.00000 -0.00002 0.00000 -0.00001 0.00002 + 221 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 222 9PY 0.00000 -0.00010 0.00000 -0.00026 -0.00001 + 223 9PZ 0.00000 -0.00018 0.00000 -0.00001 -0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00001 0.00002 + 237 12D+2 0.00000 -0.00001 0.00000 0.00002 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00002 0.00000 0.00017 0.00011 + 254 2S 0.00000 0.00009 0.00000 0.00097 0.00060 + 255 3S 0.00000 0.00011 0.00000 0.00121 0.00063 + 256 4S 0.00000 -0.00001 0.00000 -0.00040 -0.00012 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 260 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 -0.00004 0.00000 -0.00002 -0.00005 + 263 7PZ 0.00000 0.00001 0.00000 -0.00005 0.00000 + 264 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 265 8PY 0.00000 -0.00005 0.00000 0.00002 -0.00003 + 266 8PZ 0.00000 -0.00016 0.00000 -0.00001 -0.00002 + 267 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 268 9PY 0.00000 -0.00011 0.00000 0.00014 -0.00008 + 269 9PZ 0.00000 -0.00024 0.00000 -0.00025 -0.00002 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 281 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 283 12D+2 0.00000 -0.00002 0.00000 -0.00001 0.00006 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00002 0.00000 0.00017 0.00011 + 300 2S 0.00000 0.00009 0.00000 0.00097 0.00060 + 301 3S 0.00000 0.00011 0.00000 0.00121 0.00063 + 302 4S 0.00000 -0.00001 0.00000 -0.00040 -0.00012 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 306 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 -0.00004 0.00000 -0.00002 -0.00005 + 309 7PZ 0.00000 0.00001 0.00000 -0.00005 0.00000 + 310 8PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 311 8PY 0.00000 -0.00005 0.00000 0.00002 -0.00003 + 312 8PZ 0.00000 -0.00016 0.00000 -0.00001 -0.00002 + 313 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 314 9PY 0.00000 -0.00011 0.00000 0.00014 -0.00008 + 315 9PZ 0.00000 -0.00024 0.00000 -0.00025 -0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 329 12D+2 0.00000 -0.00002 0.00000 -0.00001 0.00006 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 121 122 123 124 125 + 121 15D-2 0.00000 + 122 16F 0 0.00000 0.00002 + 123 16F+1 0.00000 0.00000 0.00001 + 124 16F-1 0.00000 0.00000 0.00000 0.00000 + 125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00003 0.00000 0.00000 0.00000 + 130 17F+1 0.00000 0.00000 0.00002 0.00000 0.00000 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00002 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 254 2S 0.00000 0.00001 0.00000 0.00001 0.00006 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00001 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 300 2S 0.00000 0.00001 0.00000 0.00001 0.00006 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00001 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 126 127 128 129 130 + 126 16F-2 0.00000 + 127 16F+3 0.00000 0.00000 + 128 16F-3 0.00000 0.00000 0.00000 + 129 17F 0 0.00000 0.00000 0.00000 0.00021 + 130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00010 + 131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00001 0.00000 0.00000 + 136 18F 0 0.00000 0.00000 0.00000 0.00007 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 163 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 173 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 209 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 219 8PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 254 2S 0.00000 0.00000 0.00003 0.00002 0.00000 + 255 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 265 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 300 2S 0.00000 0.00000 0.00003 0.00002 0.00000 + 301 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 311 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 131 132 133 134 135 + 131 17F-1 0.00006 + 132 17F+2 0.00000 0.00010 + 133 17F-2 0.00000 0.00000 0.00000 + 134 17F+3 0.00000 0.00000 0.00000 0.00000 + 135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00008 + 136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 138 18F-1 -0.00004 0.00000 0.00000 0.00000 0.00000 + 139 18F+2 0.00000 0.00002 0.00000 0.00000 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00009 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 + 163 3S 0.00002 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 + 209 3S 0.00002 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00004 0.00018 0.00000 0.00000 0.00013 + 254 2S 0.00012 0.00047 0.00000 0.00000 0.00035 + 255 3S 0.00002 0.00010 0.00000 0.00000 0.00007 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00002 0.00000 0.00000 0.00000 -0.00001 + 263 7PZ -0.00003 0.00000 0.00000 0.00000 0.00001 + 264 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 265 8PY -0.00002 0.00000 0.00000 0.00000 0.00003 + 266 8PZ 0.00002 0.00001 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00004 0.00018 0.00000 0.00000 0.00013 + 300 2S 0.00012 0.00047 0.00000 0.00000 0.00035 + 301 3S 0.00002 0.00010 0.00000 0.00000 0.00007 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00002 0.00000 0.00000 0.00000 -0.00001 + 309 7PZ -0.00003 0.00000 0.00000 0.00000 0.00001 + 310 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 311 8PY -0.00002 0.00000 0.00000 0.00000 0.00003 + 312 8PZ 0.00002 0.00001 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 136 137 138 139 140 + 136 18F 0 0.00021 + 137 18F+1 0.00000 0.00001 + 138 18F-1 0.00000 0.00000 0.00008 + 139 18F+2 0.00000 0.00000 0.00000 0.00037 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00006 0.00000 -0.00002 -0.00007 0.00000 + 162 2S 0.00031 0.00000 -0.00013 -0.00038 0.00000 + 163 3S 0.00018 0.00000 -0.00020 -0.00028 0.00000 + 164 4S -0.00004 0.00000 0.00002 0.00003 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 170 7PY 0.00003 0.00000 0.00000 0.00002 0.00000 + 171 7PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 172 8PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 174 8PZ 0.00001 0.00000 -0.00001 0.00004 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 177 9PZ 0.00002 0.00000 0.00001 0.00001 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00001 0.00000 0.00000 -0.00002 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00006 0.00000 -0.00002 -0.00007 0.00000 + 208 2S 0.00031 0.00000 -0.00013 -0.00038 0.00000 + 209 3S 0.00018 0.00000 -0.00020 -0.00028 0.00000 + 210 4S -0.00004 0.00000 0.00002 0.00003 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 216 7PY 0.00003 0.00000 0.00000 0.00002 0.00000 + 217 7PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 218 8PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 220 8PZ 0.00001 0.00000 -0.00001 0.00004 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00001 0.00000 0.00000 0.00001 0.00000 + 223 9PZ 0.00002 0.00000 0.00001 0.00001 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00001 0.00000 0.00000 -0.00002 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00000 -0.00002 0.00002 0.00000 + 254 2S 0.00004 0.00000 -0.00009 0.00007 0.00000 + 255 3S 0.00000 0.00000 -0.00004 0.00002 0.00000 + 256 4S 0.00000 0.00000 0.00001 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00002 -0.00001 0.00000 + 266 8PZ 0.00000 0.00000 -0.00002 -0.00002 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00001 0.00000 -0.00002 0.00002 0.00000 + 300 2S 0.00004 0.00000 -0.00009 0.00007 0.00000 + 301 3S 0.00000 0.00000 -0.00004 0.00002 0.00000 + 302 4S 0.00000 0.00000 0.00001 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00002 -0.00001 0.00000 + 312 8PZ 0.00000 0.00000 -0.00002 -0.00002 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 -0.00001 0.00000 -0.00001 -0.00002 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 141 142 143 144 145 + 141 18F+3 0.00000 + 142 18F-3 0.00000 0.00030 + 143 19G 0 0.00000 0.00000 0.00001 + 144 19G+1 0.00000 0.00000 0.00000 0.00000 + 145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 162 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 163 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00001 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 208 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 + 209 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00001 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00010 0.00001 0.00000 0.00003 + 254 2S 0.00000 0.00042 0.00002 0.00000 0.00004 + 255 3S 0.00000 0.00015 0.00000 0.00000 0.00000 + 256 4S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 264 8PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00011 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00010 0.00001 0.00000 0.00003 + 300 2S 0.00000 0.00042 0.00002 0.00000 0.00004 + 301 3S 0.00000 0.00015 0.00000 0.00000 0.00000 + 302 4S 0.00000 -0.00002 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 310 8PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00011 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 146 147 148 149 150 + 146 19G+2 0.00000 + 147 19G-2 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 + 149 19G-3 0.00000 0.00000 0.00000 0.00000 + 150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00000 0.00000 0.00002 0.00000 + 254 2S 0.00001 0.00000 0.00000 0.00003 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00001 0.00000 0.00000 0.00002 0.00000 + 300 2S 0.00001 0.00000 0.00000 0.00003 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 151 152 153 154 155 + 151 19G-4 0.00000 + 152 20G 0 0.00000 0.00001 + 153 20G+1 0.00000 0.00000 0.00001 + 154 20G-1 0.00000 0.00000 0.00000 0.00001 + 155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 0.00000 0.00003 0.00001 + 163 3S 0.00000 0.00000 0.00000 0.00003 0.00001 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00003 0.00001 + 209 3S 0.00000 0.00000 0.00000 0.00003 0.00001 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00001 0.00000 0.00002 0.00001 + 254 2S 0.00000 0.00003 0.00000 0.00005 0.00002 + 255 3S 0.00000 0.00001 0.00000 0.00001 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00001 0.00000 0.00002 0.00001 + 300 2S 0.00000 0.00003 0.00000 0.00005 0.00002 + 301 3S 0.00000 0.00001 0.00000 0.00001 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 156 157 158 159 160 + 156 20G-2 0.00000 + 157 20G+3 0.00000 0.00000 + 158 20G-3 0.00000 0.00000 0.00000 + 159 20G+4 0.00000 0.00000 0.00000 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 162 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 163 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 164 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 165 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 161 162 163 164 165 + 161 3 H 1S 0.01074 + 162 2S 0.01946 0.06950 + 163 3S 0.00727 0.03838 0.03624 + 164 4S -0.00188 -0.01191 -0.01366 0.01056 + 165 5S -0.00001 -0.00009 -0.00018 0.00009 0.00002 + 166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 167 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 168 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 170 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 173 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 174 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 -0.00005 0.00028 -0.00001 + 208 2S 0.00000 -0.00009 -0.00048 0.00195 -0.00008 + 209 3S -0.00005 -0.00048 -0.00086 0.00283 -0.00008 + 210 4S 0.00028 0.00195 0.00283 -0.00338 0.00010 + 211 5S -0.00001 -0.00008 -0.00008 0.00010 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00001 0.00005 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00011 0.00087 0.00099 -0.00061 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00031 0.00201 0.00243 -0.00144 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00001 0.00001 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 -0.00001 -0.00001 0.00001 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00003 0.00018 0.00017 -0.00005 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00004 0.00025 0.00019 -0.00003 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00002 0.00001 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 -0.00003 -0.00001 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00004 -0.00001 + 254 2S 0.00000 0.00000 0.00004 0.00030 -0.00006 + 255 3S 0.00000 0.00004 0.00056 -0.00012 -0.00008 + 256 4S 0.00004 0.00030 -0.00012 -0.00044 0.00013 + 257 5S -0.00001 -0.00006 -0.00008 0.00013 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00001 0.00009 0.00020 -0.00028 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00013 0.00087 0.00101 -0.00119 0.00001 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00001 0.00007 0.00015 -0.00005 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00001 0.00002 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00001 + 300 2S 0.00000 0.00000 0.00000 -0.00011 0.00007 + 301 3S 0.00000 0.00000 -0.00009 0.00019 0.00011 + 302 4S -0.00001 -0.00011 0.00019 0.00047 -0.00011 + 303 5S 0.00001 0.00007 0.00011 -0.00011 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 -0.00001 -0.00002 0.00012 0.00000 + 312 8PZ 0.00000 0.00000 -0.00001 0.00005 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00002 -0.00011 0.00002 0.00025 -0.00001 + 315 9PZ -0.00007 -0.00052 -0.00079 0.00079 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 -0.00001 -0.00003 0.00001 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.00002 -0.00006 0.00002 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 166 167 168 169 170 + 166 6PX 0.00001 + 167 6PY 0.00000 0.00005 + 168 6PZ 0.00000 0.00000 0.00002 + 169 7PX 0.00002 0.00000 0.00000 0.00007 + 170 7PY 0.00000 0.00009 0.00000 0.00000 0.00034 + 171 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 172 8PX 0.00002 0.00000 0.00000 0.00012 0.00000 + 173 8PY 0.00000 -0.00002 0.00000 0.00000 -0.00013 + 174 8PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 175 9PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 176 9PY 0.00000 -0.00001 0.00000 0.00000 -0.00005 + 177 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00001 0.00000 0.00000 0.00001 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00005 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 219 8PY 0.00000 0.00001 0.00000 0.00000 0.00006 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00003 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 171 172 173 174 175 + 171 7PZ 0.00015 + 172 8PX 0.00000 0.00037 + 173 8PY 0.00000 0.00000 0.00079 + 174 8PZ -0.00012 0.00000 0.00000 0.00051 + 175 9PX 0.00000 0.00006 0.00000 0.00000 0.00003 + 176 9PY 0.00000 0.00000 0.00046 0.00000 0.00000 + 177 9PZ -0.00003 0.00000 0.00000 0.00035 0.00000 + 178 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00087 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00099 0.00000 0.00000 + 210 4S 0.00000 0.00000 -0.00061 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00006 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00006 0.00000 0.00000 0.00003 + 219 8PY 0.00000 0.00000 -0.00030 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00003 0.00000 + 221 9PX 0.00000 0.00003 0.00000 0.00000 0.00002 + 222 9PY 0.00000 0.00000 -0.00010 0.00000 0.00000 + 223 9PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 233 11D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00001 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00009 0.00000 + 255 3S 0.00001 0.00000 0.00000 0.00020 0.00000 + 256 4S 0.00000 0.00000 0.00000 -0.00028 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 264 8PX 0.00000 0.00002 0.00000 0.00000 0.00001 + 265 8PY 0.00000 0.00000 -0.00003 0.00000 0.00000 + 266 8PZ 0.00001 0.00000 0.00000 -0.00008 0.00000 + 267 9PX 0.00000 0.00001 0.00000 0.00000 0.00001 + 268 9PY 0.00000 0.00000 -0.00008 0.00000 0.00000 + 269 9PZ 0.00003 0.00000 0.00000 -0.00007 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00001 0.00000 0.00000 0.00001 0.00000 + 281 12D+1 0.00000 0.00001 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 301 3S 0.00000 0.00000 -0.00002 -0.00001 0.00000 + 302 4S 0.00000 0.00000 0.00012 0.00005 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 311 8PY 0.00000 0.00000 0.00001 0.00001 0.00000 + 312 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00001 + 314 9PY 0.00000 0.00000 0.00003 0.00004 0.00000 + 315 9PZ -0.00001 0.00000 0.00008 0.00004 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 176 177 178 179 180 + 176 9PY 0.00084 + 177 9PZ 0.00000 0.00100 + 178 10D 0 0.00000 0.00000 0.00000 + 179 10D+1 0.00000 0.00000 0.00000 0.00000 + 180 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00031 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00201 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00243 0.00000 0.00000 0.00000 0.00000 + 210 4S -0.00144 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00003 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY -0.00010 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00087 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00101 0.00000 0.00000 0.00000 + 256 4S 0.00000 -0.00119 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00001 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00003 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY -0.00008 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00009 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00002 -0.00007 0.00000 0.00000 0.00000 + 300 2S -0.00011 -0.00052 0.00000 0.00000 0.00000 + 301 3S 0.00002 -0.00079 0.00000 0.00000 0.00000 + 302 4S 0.00025 0.00079 0.00000 0.00000 0.00000 + 303 5S -0.00001 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00003 0.00008 0.00000 0.00000 0.00000 + 312 8PZ 0.00004 0.00004 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00020 0.00000 0.00000 0.00000 + 315 9PZ 0.00020 0.00010 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00001 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 181 182 183 184 185 + 181 10D+2 0.00000 + 182 10D-2 0.00000 0.00000 + 183 11D 0 0.00000 0.00000 0.00000 + 184 11D+1 0.00000 0.00000 0.00000 0.00001 + 185 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 186 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 188 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00001 + 191 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00001 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00001 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00001 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 186 187 188 189 190 + 186 11D+2 0.00001 + 187 11D-2 0.00000 0.00001 + 188 12D 0 0.00000 0.00000 0.00003 + 189 12D+1 0.00000 0.00000 0.00000 0.00001 + 190 12D-1 0.00000 0.00000 0.00000 0.00000 0.00002 + 191 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 208 2S -0.00001 0.00000 0.00018 0.00000 0.00000 + 209 3S -0.00001 0.00000 0.00017 0.00000 0.00000 + 210 4S 0.00001 0.00000 -0.00005 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00001 0.00000 -0.00001 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00007 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00015 0.00000 0.00000 + 256 4S 0.00000 0.00000 -0.00005 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 266 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 269 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 301 3S 0.00000 0.00000 -0.00003 0.00000 -0.00006 + 302 4S 0.00000 0.00000 0.00001 0.00000 0.00002 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 191 192 193 194 195 + 191 12D+2 0.00003 + 192 12D-2 0.00000 0.00000 + 193 13F 0 0.00000 0.00000 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00025 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00019 0.00000 0.00000 0.00000 0.00000 + 210 4S -0.00003 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00001 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ -0.00001 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 196 197 198 199 200 + 196 13F+2 0.00000 + 197 13F-2 0.00000 0.00000 + 198 13F+3 0.00000 0.00000 0.00000 + 199 13F-3 0.00000 0.00000 0.00000 0.00000 + 200 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 202 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00001 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00002 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 201 202 203 204 205 + 201 14F+1 0.00000 + 202 14F-1 0.00000 0.00000 + 203 14F+2 0.00000 0.00000 0.00001 + 204 14F-2 0.00000 0.00000 0.00000 0.00000 + 205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 207 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 208 2S 0.00000 0.00002 0.00000 0.00000 0.00000 + 209 3S 0.00000 0.00001 0.00000 0.00000 0.00000 + 210 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 206 207 208 209 210 + 206 14F-3 0.00000 + 207 4 H 1S 0.00000 0.01074 + 208 2S -0.00003 0.01946 0.06950 + 209 3S -0.00001 0.00727 0.03838 0.03624 + 210 4S 0.00000 -0.00188 -0.01191 -0.01366 0.01056 + 211 5S 0.00000 -0.00001 -0.00009 -0.00018 0.00009 + 212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 219 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 222 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 + 254 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 + 255 3S 0.00000 0.00000 0.00000 -0.00009 0.00019 + 256 4S 0.00000 -0.00001 -0.00011 0.00019 0.00047 + 257 5S 0.00000 0.00001 0.00007 0.00011 -0.00011 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 -0.00001 -0.00002 0.00012 + 266 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00005 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 -0.00002 -0.00011 0.00002 0.00025 + 269 9PZ 0.00000 -0.00007 -0.00052 -0.00079 0.00079 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 -0.00001 -0.00003 0.00001 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 -0.00002 -0.00006 0.00002 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 + 300 2S 0.00000 0.00000 0.00000 0.00004 0.00030 + 301 3S 0.00000 0.00000 0.00004 0.00056 -0.00012 + 302 4S 0.00000 0.00004 0.00030 -0.00012 -0.00044 + 303 5S 0.00000 -0.00001 -0.00006 -0.00008 0.00013 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00001 0.00009 0.00020 -0.00028 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00013 0.00087 0.00101 -0.00119 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00001 0.00007 0.00015 -0.00005 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00001 0.00002 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 211 212 213 214 215 + 211 5S 0.00002 + 212 6PX 0.00000 0.00001 + 213 6PY 0.00000 0.00000 0.00005 + 214 6PZ 0.00000 0.00000 0.00000 0.00002 + 215 7PX 0.00000 0.00002 0.00000 0.00000 0.00007 + 216 7PY 0.00000 0.00000 0.00009 0.00000 0.00000 + 217 7PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 218 8PX 0.00000 0.00002 0.00000 0.00000 0.00012 + 219 8PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 220 8PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 221 9PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 222 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 223 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00007 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00011 0.00000 0.00000 0.00000 0.00000 + 256 4S -0.00011 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 + 300 2S -0.00006 0.00000 0.00000 0.00000 0.00000 + 301 3S -0.00008 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00013 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 216 217 218 219 220 + 216 7PY 0.00034 + 217 7PZ 0.00000 0.00015 + 218 8PX 0.00000 0.00000 0.00037 + 219 8PY -0.00013 0.00000 0.00000 0.00079 + 220 8PZ 0.00000 -0.00012 0.00000 0.00000 0.00051 + 221 9PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 222 9PY -0.00005 0.00000 0.00000 0.00046 0.00000 + 223 9PZ 0.00000 -0.00003 0.00000 0.00000 0.00035 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 255 3S 0.00000 0.00000 0.00000 -0.00002 -0.00001 + 256 4S 0.00000 0.00000 0.00000 0.00012 0.00005 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00001 0.00001 + 266 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 267 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00003 0.00004 + 269 9PZ -0.00002 -0.00001 0.00000 0.00008 0.00004 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00009 + 301 3S 0.00000 0.00001 0.00000 0.00000 0.00020 + 302 4S 0.00000 0.00000 0.00000 0.00000 -0.00028 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 310 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 312 8PZ 0.00000 0.00001 0.00000 0.00000 -0.00008 + 313 9PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 -0.00008 0.00000 + 315 9PZ 0.00000 0.00003 0.00000 0.00000 -0.00007 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00001 0.00000 0.00000 0.00001 + 327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 221 222 223 224 225 + 221 9PX 0.00003 + 222 9PY 0.00000 0.00084 + 223 9PZ 0.00000 0.00000 0.00100 + 224 10D 0 0.00000 0.00000 0.00000 0.00000 + 225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 227 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 -0.00002 -0.00007 0.00000 0.00000 + 254 2S 0.00000 -0.00011 -0.00052 0.00000 0.00000 + 255 3S 0.00000 0.00002 -0.00079 0.00000 0.00000 + 256 4S 0.00000 0.00025 0.00079 0.00000 0.00000 + 257 5S 0.00000 -0.00001 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 -0.00002 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 264 8PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00003 0.00008 0.00000 0.00000 + 266 8PZ 0.00000 0.00004 0.00004 0.00000 0.00000 + 267 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00020 0.00000 0.00000 + 269 9PZ 0.00000 0.00020 0.00010 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00013 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00087 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00101 0.00000 0.00000 + 302 4S 0.00000 0.00000 -0.00119 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00001 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 + 310 8PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 -0.00008 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 + 313 9PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 -0.00009 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 226 227 228 229 230 + 226 10D-1 0.00000 + 227 10D+2 0.00000 0.00000 + 228 10D-2 0.00000 0.00000 0.00000 + 229 11D 0 0.00000 0.00000 0.00000 0.00000 + 230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 231 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 232 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 234 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 231 232 233 234 235 + 231 11D-1 0.00001 + 232 11D+2 0.00000 0.00001 + 233 11D-2 0.00000 0.00000 0.00001 + 234 12D 0 0.00000 0.00000 0.00000 0.00003 + 235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 236 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 237 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 + 255 3S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00001 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00007 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00015 0.00000 + 302 4S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 236 237 238 239 240 + 236 12D-1 0.00002 + 237 12D+2 0.00000 0.00003 + 238 12D-2 0.00000 0.00000 0.00000 + 239 13F 0 0.00000 0.00000 0.00000 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 242 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S -0.00002 0.00000 0.00000 0.00000 0.00000 + 255 3S -0.00006 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00002 0.00001 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 241 242 243 244 245 + 241 13F-1 0.00000 + 242 13F+2 0.00000 0.00000 + 243 13F-2 0.00000 0.00000 0.00000 + 244 13F+3 0.00000 0.00000 0.00000 0.00000 + 245 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 246 247 248 249 250 + 246 14F 0 0.00000 + 247 14F+1 0.00000 0.00000 + 248 14F-1 0.00000 0.00000 0.00000 + 249 14F+2 0.00000 0.00000 0.00000 0.00001 + 250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 252 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 254 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 255 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 + 256 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 257 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00001 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00002 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 251 252 253 254 255 + 251 14F+3 0.00000 + 252 14F-3 0.00000 0.00000 + 253 5 H 1S 0.00000 0.00000 0.01074 + 254 2S 0.00000 0.00000 0.01946 0.06950 + 255 3S 0.00000 0.00000 0.00727 0.03838 0.03624 + 256 4S 0.00000 0.00000 -0.00188 -0.01191 -0.01366 + 257 5S 0.00000 0.00000 -0.00001 -0.00009 -0.00018 + 258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 259 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 + 300 2S 0.00000 0.00000 0.00000 -0.00009 -0.00048 + 301 3S 0.00000 0.00000 -0.00005 -0.00048 -0.00086 + 302 4S 0.00000 0.00000 0.00028 0.00195 0.00283 + 303 5S 0.00000 0.00000 -0.00001 -0.00008 -0.00008 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00011 0.00087 0.00099 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00031 0.00201 0.00243 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00001 0.00001 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 -0.00001 -0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00003 0.00018 0.00017 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00004 0.00025 0.00019 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00002 0.00001 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 -0.00003 -0.00001 + 256 257 258 259 260 + 256 4S 0.01056 + 257 5S 0.00009 0.00002 + 258 6PX 0.00000 0.00000 0.00001 + 259 6PY 0.00000 0.00000 0.00000 0.00005 + 260 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 261 7PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 262 7PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 263 7PZ 0.00000 0.00000 0.00000 0.00000 0.00004 + 264 8PX 0.00000 0.00000 0.00002 0.00000 0.00000 + 265 8PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 266 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 268 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 269 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00028 -0.00001 0.00000 0.00000 0.00000 + 300 2S 0.00195 -0.00008 0.00000 0.00000 0.00000 + 301 3S 0.00283 -0.00008 0.00000 0.00001 0.00000 + 302 4S -0.00338 0.00010 0.00000 0.00000 0.00000 + 303 5S 0.00010 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00005 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY -0.00061 0.00000 0.00000 0.00001 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY -0.00144 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00001 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 -0.00005 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 -0.00003 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 261 262 263 264 265 + 261 7PX 0.00007 + 262 7PY 0.00000 0.00034 + 263 7PZ 0.00000 0.00000 0.00015 + 264 8PX 0.00012 0.00000 0.00000 0.00037 + 265 8PY 0.00000 -0.00013 0.00000 0.00000 0.00079 + 266 8PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 + 267 9PX 0.00001 0.00000 0.00000 0.00006 0.00000 + 268 9PY 0.00000 -0.00005 0.00000 0.00000 0.00046 + 269 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00011 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00087 + 301 3S 0.00000 0.00001 0.00000 0.00000 0.00099 + 302 4S 0.00000 0.00005 0.00000 0.00000 -0.00061 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00006 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00001 0.00000 0.00000 0.00006 0.00000 + 311 8PY 0.00000 0.00006 0.00000 0.00000 -0.00030 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00003 0.00000 + 314 9PY 0.00000 0.00003 0.00000 0.00000 -0.00010 + 315 9PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 326 12D 0 0.00000 0.00001 0.00000 0.00000 -0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 329 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00001 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 266 267 268 269 270 + 266 8PZ 0.00051 + 267 9PX 0.00000 0.00003 + 268 9PY 0.00000 0.00000 0.00084 + 269 9PZ 0.00035 0.00000 0.00000 0.00100 + 270 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 272 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00031 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00201 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00243 0.00000 0.00000 + 302 4S 0.00000 0.00000 -0.00144 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00003 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 310 8PX 0.00000 0.00003 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 -0.00010 0.00000 0.00000 + 312 8PZ 0.00003 0.00000 0.00000 -0.00001 0.00000 + 313 9PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 315 9PZ -0.00001 0.00000 0.00000 -0.00021 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 271 272 273 274 275 + 271 10D+1 0.00000 + 272 10D-1 0.00000 0.00000 + 273 10D+2 0.00000 0.00000 0.00000 + 274 10D-2 0.00000 0.00000 0.00000 0.00000 + 275 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 277 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 278 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00001 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00001 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 276 277 278 279 280 + 276 11D+1 0.00001 + 277 11D-1 0.00000 0.00001 + 278 11D+2 0.00000 0.00000 0.00001 + 279 11D-2 0.00000 0.00000 0.00000 0.00001 + 280 12D 0 0.00000 0.00000 0.00000 0.00000 0.00003 + 281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 282 12D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 283 12D+2 0.00000 0.00000 0.00001 0.00000 0.00000 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 + 300 2S 0.00000 0.00000 -0.00001 0.00000 0.00018 + 301 3S 0.00000 0.00000 -0.00001 0.00000 0.00017 + 302 4S 0.00000 0.00000 0.00001 0.00000 -0.00005 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 311 8PY 0.00000 0.00000 0.00001 0.00000 -0.00001 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 281 282 283 284 285 + 281 12D+1 0.00001 + 282 12D-1 0.00000 0.00002 + 283 12D+2 0.00000 0.00000 0.00003 + 284 12D-2 0.00000 0.00000 0.00000 0.00000 + 285 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00025 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00019 0.00000 0.00000 + 302 4S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 + 309 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 286 287 288 289 290 + 286 13F+1 0.00000 + 287 13F-1 0.00000 0.00000 + 288 13F+2 0.00000 0.00000 0.00000 + 289 13F-2 0.00000 0.00000 0.00000 0.00000 + 290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 292 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 291 292 293 294 295 + 291 13F-3 0.00000 + 292 14F 0 0.00000 0.00000 + 293 14F+1 0.00000 0.00000 0.00000 + 294 14F-1 0.00000 0.00000 0.00000 0.00000 + 295 14F+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 300 2S 0.00000 0.00000 0.00000 0.00002 0.00000 + 301 3S 0.00000 0.00000 0.00000 0.00001 0.00000 + 302 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 303 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 296 297 298 299 300 + 296 14F-2 0.00000 + 297 14F+3 0.00000 0.00000 + 298 14F-3 0.00000 0.00000 0.00000 + 299 6 H 1S 0.00000 0.00000 0.00000 0.01074 + 300 2S 0.00000 0.00000 -0.00003 0.01946 0.06950 + 301 3S 0.00000 0.00000 -0.00001 0.00727 0.03838 + 302 4S 0.00000 0.00000 0.00000 -0.00188 -0.01191 + 303 5S 0.00000 0.00000 0.00000 -0.00001 -0.00009 + 304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 301 302 303 304 305 + 301 3S 0.03624 + 302 4S -0.01366 0.01056 + 303 5S -0.00018 0.00009 0.00002 + 304 6PX 0.00000 0.00000 0.00000 0.00001 + 305 6PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 307 7PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 308 7PY 0.00000 0.00000 0.00000 0.00000 0.00009 + 309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 310 8PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 311 8PY 0.00000 0.00000 0.00000 0.00000 -0.00002 + 312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 314 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 306 307 308 309 310 + 306 6PZ 0.00002 + 307 7PX 0.00000 0.00007 + 308 7PY 0.00000 0.00000 0.00034 + 309 7PZ 0.00004 0.00000 0.00000 0.00015 + 310 8PX 0.00000 0.00012 0.00000 0.00000 0.00037 + 311 8PY 0.00000 0.00000 -0.00013 0.00000 0.00000 + 312 8PZ -0.00002 0.00000 0.00000 -0.00012 0.00000 + 313 9PX 0.00000 0.00001 0.00000 0.00000 0.00006 + 314 9PY 0.00000 0.00000 -0.00005 0.00000 0.00000 + 315 9PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 311 312 313 314 315 + 311 8PY 0.00079 + 312 8PZ 0.00000 0.00051 + 313 9PX 0.00000 0.00000 0.00003 + 314 9PY 0.00046 0.00000 0.00000 0.00084 + 315 9PZ 0.00000 0.00035 0.00000 0.00000 0.00100 + 316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 316 317 318 319 320 + 316 10D 0 0.00000 + 317 10D+1 0.00000 0.00000 + 318 10D-1 0.00000 0.00000 0.00000 + 319 10D+2 0.00000 0.00000 0.00000 0.00000 + 320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 321 322 323 324 325 + 321 11D 0 0.00000 + 322 11D+1 0.00000 0.00001 + 323 11D-1 0.00000 0.00000 0.00001 + 324 11D+2 0.00000 0.00000 0.00000 0.00001 + 325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 328 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000 + 329 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 326 327 328 329 330 + 326 12D 0 0.00003 + 327 12D+1 0.00000 0.00001 + 328 12D-1 0.00000 0.00000 0.00002 + 329 12D+2 0.00000 0.00000 0.00000 0.00003 + 330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 331 332 333 334 335 + 331 13F 0 0.00000 + 332 13F+1 0.00000 0.00000 + 333 13F-1 0.00000 0.00000 0.00000 + 334 13F+2 0.00000 0.00000 0.00000 0.00000 + 335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 336 337 338 339 340 + 336 13F+3 0.00000 + 337 13F-3 0.00000 0.00000 + 338 14F 0 0.00000 0.00000 0.00000 + 339 14F+1 0.00000 0.00000 0.00000 0.00000 + 340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 341 342 343 344 + 341 14F+2 0.00001 + 342 14F-2 0.00000 0.00000 + 343 14F+3 0.00000 0.00000 0.00000 + 344 14F-3 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.23701 0.61850 0.61850 0.00000 + 2 2S 0.72740 0.36370 0.36370 0.00000 + 3 3S 0.29959 0.14979 0.14979 0.00000 + 4 4S 0.67258 0.33629 0.33629 0.00000 + 5 5S 0.39444 0.19722 0.19722 0.00000 + 6 6S 0.02204 0.01102 0.01102 0.00000 + 7 7PX 0.06674 0.03337 0.03337 0.00000 + 8 7PY 0.09388 0.04694 0.04694 0.00000 + 9 7PZ 0.10501 0.05251 0.05251 0.00000 + 10 8PX 0.23303 0.11652 0.11652 0.00000 + 11 8PY 0.32518 0.16259 0.16259 0.00000 + 12 8PZ 0.36033 0.18016 0.18016 0.00000 + 13 9PX 0.40698 0.20349 0.20349 0.00000 + 14 9PY 0.59775 0.29888 0.29888 0.00000 + 15 9PZ 0.50908 0.25454 0.25454 0.00000 + 16 10PX 0.21579 0.10790 0.10790 0.00000 + 17 10PY 0.28024 0.14012 0.14012 0.00000 + 18 10PZ 0.12597 0.06299 0.06299 0.00000 + 19 11PX 0.00815 0.00407 0.00407 0.00000 + 20 11PY 0.00166 0.00083 0.00083 0.00000 + 21 11PZ 0.00106 0.00053 0.00053 0.00000 + 22 12D 0 0.00129 0.00064 0.00064 0.00000 + 23 12D+1 0.00054 0.00027 0.00027 0.00000 + 24 12D-1 0.00162 0.00081 0.00081 0.00000 + 25 12D+2 0.00054 0.00027 0.00027 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00820 0.00410 0.00410 0.00000 + 28 13D+1 0.00723 0.00362 0.00362 0.00000 + 29 13D-1 0.01443 0.00722 0.00722 0.00000 + 30 13D+2 0.00478 0.00239 0.00239 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.02153 0.01076 0.01076 0.00000 + 33 14D+1 0.01524 0.00762 0.00762 0.00000 + 34 14D-1 0.08352 0.04176 0.04176 0.00000 + 35 14D+2 0.01654 0.00827 0.00827 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 -0.00642 -0.00321 -0.00321 0.00000 + 38 15D+1 0.00209 0.00104 0.00104 0.00000 + 39 15D-1 -0.01291 -0.00646 -0.00646 0.00000 + 40 15D+2 0.00368 0.00184 0.00184 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00038 0.00019 0.00019 0.00000 + 43 16F+1 0.00027 0.00013 0.00013 0.00000 + 44 16F-1 0.00015 0.00008 0.00008 0.00000 + 45 16F+2 0.00025 0.00013 0.00013 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00012 0.00006 0.00006 0.00000 + 49 17F 0 0.00124 0.00062 0.00062 0.00000 + 50 17F+1 0.00291 0.00146 0.00146 0.00000 + 51 17F-1 0.00029 0.00014 0.00014 0.00000 + 52 17F+2 0.00167 0.00083 0.00083 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00003 0.00001 0.00001 0.00000 + 55 17F-3 0.00129 0.00064 0.00064 0.00000 + 56 18F 0 0.00506 0.00253 0.00253 0.00000 + 57 18F+1 0.00136 0.00068 0.00068 0.00000 + 58 18F-1 -0.00207 -0.00103 -0.00103 0.00000 + 59 18F+2 -0.00180 -0.00090 -0.00090 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00002 0.00001 0.00001 0.00000 + 62 18F-3 0.00154 0.00077 0.00077 0.00000 + 63 19G 0 0.00030 0.00015 0.00015 0.00000 + 64 19G+1 0.00021 0.00010 0.00010 0.00000 + 65 19G-1 0.00019 0.00010 0.00010 0.00000 + 66 19G+2 0.00007 0.00003 0.00003 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00012 0.00006 0.00006 0.00000 + 70 19G+4 0.00002 0.00001 0.00001 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 -0.00011 -0.00005 -0.00005 0.00000 + 73 20G+1 0.00064 0.00032 0.00032 0.00000 + 74 20G-1 0.00080 0.00040 0.00040 0.00000 + 75 20G+2 0.00013 0.00007 0.00007 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 -0.00005 -0.00003 -0.00003 0.00000 + 79 20G+4 0.00001 0.00001 0.00001 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + 81 2 C 1S 1.23701 0.61850 0.61850 0.00000 + 82 2S 0.72740 0.36370 0.36370 0.00000 + 83 3S 0.29959 0.14979 0.14979 0.00000 + 84 4S 0.67258 0.33629 0.33629 0.00000 + 85 5S 0.39444 0.19722 0.19722 0.00000 + 86 6S 0.02204 0.01102 0.01102 0.00000 + 87 7PX 0.06674 0.03337 0.03337 0.00000 + 88 7PY 0.09388 0.04694 0.04694 0.00000 + 89 7PZ 0.10501 0.05251 0.05251 0.00000 + 90 8PX 0.23303 0.11652 0.11652 0.00000 + 91 8PY 0.32518 0.16259 0.16259 0.00000 + 92 8PZ 0.36033 0.18016 0.18016 0.00000 + 93 9PX 0.40698 0.20349 0.20349 0.00000 + 94 9PY 0.59775 0.29888 0.29888 0.00000 + 95 9PZ 0.50908 0.25454 0.25454 0.00000 + 96 10PX 0.21579 0.10790 0.10790 0.00000 + 97 10PY 0.28024 0.14012 0.14012 0.00000 + 98 10PZ 0.12597 0.06299 0.06299 0.00000 + 99 11PX 0.00815 0.00407 0.00407 0.00000 + 100 11PY 0.00166 0.00083 0.00083 0.00000 + 101 11PZ 0.00106 0.00053 0.00053 0.00000 + 102 12D 0 0.00129 0.00064 0.00064 0.00000 + 103 12D+1 0.00054 0.00027 0.00027 0.00000 + 104 12D-1 0.00162 0.00081 0.00081 0.00000 + 105 12D+2 0.00054 0.00027 0.00027 0.00000 + 106 12D-2 0.00000 0.00000 0.00000 0.00000 + 107 13D 0 0.00820 0.00410 0.00410 0.00000 + 108 13D+1 0.00723 0.00362 0.00362 0.00000 + 109 13D-1 0.01443 0.00722 0.00722 0.00000 + 110 13D+2 0.00478 0.00239 0.00239 0.00000 + 111 13D-2 0.00000 0.00000 0.00000 0.00000 + 112 14D 0 0.02153 0.01076 0.01076 0.00000 + 113 14D+1 0.01524 0.00762 0.00762 0.00000 + 114 14D-1 0.08352 0.04176 0.04176 0.00000 + 115 14D+2 0.01654 0.00827 0.00827 0.00000 + 116 14D-2 0.00000 0.00000 0.00000 0.00000 + 117 15D 0 -0.00642 -0.00321 -0.00321 0.00000 + 118 15D+1 0.00209 0.00104 0.00104 0.00000 + 119 15D-1 -0.01291 -0.00646 -0.00646 0.00000 + 120 15D+2 0.00368 0.00184 0.00184 0.00000 + 121 15D-2 0.00000 0.00000 0.00000 0.00000 + 122 16F 0 0.00038 0.00019 0.00019 0.00000 + 123 16F+1 0.00027 0.00013 0.00013 0.00000 + 124 16F-1 0.00015 0.00008 0.00008 0.00000 + 125 16F+2 0.00025 0.00013 0.00013 0.00000 + 126 16F-2 0.00000 0.00000 0.00000 0.00000 + 127 16F+3 0.00000 0.00000 0.00000 0.00000 + 128 16F-3 0.00012 0.00006 0.00006 0.00000 + 129 17F 0 0.00124 0.00062 0.00062 0.00000 + 130 17F+1 0.00291 0.00146 0.00146 0.00000 + 131 17F-1 0.00029 0.00014 0.00014 0.00000 + 132 17F+2 0.00167 0.00083 0.00083 0.00000 + 133 17F-2 0.00000 0.00000 0.00000 0.00000 + 134 17F+3 0.00003 0.00001 0.00001 0.00000 + 135 17F-3 0.00129 0.00064 0.00064 0.00000 + 136 18F 0 0.00506 0.00253 0.00253 0.00000 + 137 18F+1 0.00136 0.00068 0.00068 0.00000 + 138 18F-1 -0.00207 -0.00103 -0.00103 0.00000 + 139 18F+2 -0.00180 -0.00090 -0.00090 0.00000 + 140 18F-2 0.00000 0.00000 0.00000 0.00000 + 141 18F+3 0.00002 0.00001 0.00001 0.00000 + 142 18F-3 0.00154 0.00077 0.00077 0.00000 + 143 19G 0 0.00030 0.00015 0.00015 0.00000 + 144 19G+1 0.00021 0.00010 0.00010 0.00000 + 145 19G-1 0.00019 0.00010 0.00010 0.00000 + 146 19G+2 0.00007 0.00003 0.00003 0.00000 + 147 19G-2 0.00000 0.00000 0.00000 0.00000 + 148 19G+3 0.00000 0.00000 0.00000 0.00000 + 149 19G-3 0.00012 0.00006 0.00006 0.00000 + 150 19G+4 0.00002 0.00001 0.00001 0.00000 + 151 19G-4 0.00000 0.00000 0.00000 0.00000 + 152 20G 0 -0.00011 -0.00005 -0.00005 0.00000 + 153 20G+1 0.00064 0.00032 0.00032 0.00000 + 154 20G-1 0.00080 0.00040 0.00040 0.00000 + 155 20G+2 0.00013 0.00007 0.00007 0.00000 + 156 20G-2 0.00000 0.00000 0.00000 0.00000 + 157 20G+3 0.00000 0.00000 0.00000 0.00000 + 158 20G-3 -0.00005 -0.00003 -0.00003 0.00000 + 159 20G+4 0.00001 0.00001 0.00001 0.00000 + 160 20G-4 0.00000 0.00000 0.00000 0.00000 + 161 3 H 1S 0.06877 0.03438 0.03438 0.00000 + 162 2S 0.30099 0.15050 0.15050 0.00000 + 163 3S 0.22137 0.11069 0.11069 0.00000 + 164 4S -0.08154 -0.04077 -0.04077 0.00000 + 165 5S -0.00162 -0.00081 -0.00081 0.00000 + 166 6PX 0.00025 0.00012 0.00012 0.00000 + 167 6PY 0.00124 0.00062 0.00062 0.00000 + 168 6PZ 0.00059 0.00030 0.00030 0.00000 + 169 7PX 0.00209 0.00105 0.00105 0.00000 + 170 7PY 0.00645 0.00322 0.00322 0.00000 + 171 7PZ 0.00306 0.00153 0.00153 0.00000 + 172 8PX 0.01013 0.00506 0.00506 0.00000 + 173 8PY 0.00465 0.00232 0.00232 0.00000 + 174 8PZ 0.00259 0.00130 0.00130 0.00000 + 175 9PX 0.00338 0.00169 0.00169 0.00000 + 176 9PY 0.01083 0.00541 0.00541 0.00000 + 177 9PZ 0.00803 0.00401 0.00401 0.00000 + 178 10D 0 0.00004 0.00002 0.00002 0.00000 + 179 10D+1 0.00002 0.00001 0.00001 0.00000 + 180 10D-1 0.00016 0.00008 0.00008 0.00000 + 181 10D+2 0.00010 0.00005 0.00005 0.00000 + 182 10D-2 0.00005 0.00002 0.00002 0.00000 + 183 11D 0 0.00019 0.00009 0.00009 0.00000 + 184 11D+1 0.00050 0.00025 0.00025 0.00000 + 185 11D-1 0.00037 0.00018 0.00018 0.00000 + 186 11D+2 0.00036 0.00018 0.00018 0.00000 + 187 11D-2 0.00070 0.00035 0.00035 0.00000 + 188 12D 0 0.00222 0.00111 0.00111 0.00000 + 189 12D+1 0.00125 0.00062 0.00062 0.00000 + 190 12D-1 0.00040 0.00020 0.00020 0.00000 + 191 12D+2 0.00117 0.00058 0.00058 0.00000 + 192 12D-2 0.00054 0.00027 0.00027 0.00000 + 193 13F 0 0.00002 0.00001 0.00001 0.00000 + 194 13F+1 0.00000 0.00000 0.00000 0.00000 + 195 13F-1 -0.00002 -0.00001 -0.00001 0.00000 + 196 13F+2 0.00005 0.00002 0.00002 0.00000 + 197 13F-2 0.00003 0.00002 0.00002 0.00000 + 198 13F+3 0.00003 0.00002 0.00002 0.00000 + 199 13F-3 0.00002 0.00001 0.00001 0.00000 + 200 14F 0 0.00007 0.00003 0.00003 0.00000 + 201 14F+1 0.00014 0.00007 0.00007 0.00000 + 202 14F-1 0.00002 0.00001 0.00001 0.00000 + 203 14F+2 -0.00016 -0.00008 -0.00008 0.00000 + 204 14F-2 0.00019 0.00010 0.00010 0.00000 + 205 14F+3 0.00009 0.00004 0.00004 0.00000 + 206 14F-3 -0.00021 -0.00010 -0.00010 0.00000 + 207 4 H 1S 0.06877 0.03438 0.03438 0.00000 + 208 2S 0.30099 0.15050 0.15050 0.00000 + 209 3S 0.22137 0.11069 0.11069 0.00000 + 210 4S -0.08154 -0.04077 -0.04077 0.00000 + 211 5S -0.00162 -0.00081 -0.00081 0.00000 + 212 6PX 0.00025 0.00012 0.00012 0.00000 + 213 6PY 0.00124 0.00062 0.00062 0.00000 + 214 6PZ 0.00059 0.00030 0.00030 0.00000 + 215 7PX 0.00209 0.00105 0.00105 0.00000 + 216 7PY 0.00645 0.00322 0.00322 0.00000 + 217 7PZ 0.00306 0.00153 0.00153 0.00000 + 218 8PX 0.01013 0.00506 0.00506 0.00000 + 219 8PY 0.00465 0.00232 0.00232 0.00000 + 220 8PZ 0.00259 0.00130 0.00130 0.00000 + 221 9PX 0.00338 0.00169 0.00169 0.00000 + 222 9PY 0.01083 0.00541 0.00541 0.00000 + 223 9PZ 0.00803 0.00401 0.00401 0.00000 + 224 10D 0 0.00004 0.00002 0.00002 0.00000 + 225 10D+1 0.00002 0.00001 0.00001 0.00000 + 226 10D-1 0.00016 0.00008 0.00008 0.00000 + 227 10D+2 0.00010 0.00005 0.00005 0.00000 + 228 10D-2 0.00005 0.00002 0.00002 0.00000 + 229 11D 0 0.00019 0.00009 0.00009 0.00000 + 230 11D+1 0.00050 0.00025 0.00025 0.00000 + 231 11D-1 0.00037 0.00018 0.00018 0.00000 + 232 11D+2 0.00036 0.00018 0.00018 0.00000 + 233 11D-2 0.00070 0.00035 0.00035 0.00000 + 234 12D 0 0.00222 0.00111 0.00111 0.00000 + 235 12D+1 0.00125 0.00062 0.00062 0.00000 + 236 12D-1 0.00040 0.00020 0.00020 0.00000 + 237 12D+2 0.00117 0.00058 0.00058 0.00000 + 238 12D-2 0.00054 0.00027 0.00027 0.00000 + 239 13F 0 0.00002 0.00001 0.00001 0.00000 + 240 13F+1 0.00000 0.00000 0.00000 0.00000 + 241 13F-1 -0.00002 -0.00001 -0.00001 0.00000 + 242 13F+2 0.00005 0.00002 0.00002 0.00000 + 243 13F-2 0.00003 0.00002 0.00002 0.00000 + 244 13F+3 0.00003 0.00002 0.00002 0.00000 + 245 13F-3 0.00002 0.00001 0.00001 0.00000 + 246 14F 0 0.00007 0.00003 0.00003 0.00000 + 247 14F+1 0.00014 0.00007 0.00007 0.00000 + 248 14F-1 0.00002 0.00001 0.00001 0.00000 + 249 14F+2 -0.00016 -0.00008 -0.00008 0.00000 + 250 14F-2 0.00019 0.00010 0.00010 0.00000 + 251 14F+3 0.00009 0.00004 0.00004 0.00000 + 252 14F-3 -0.00021 -0.00010 -0.00010 0.00000 + 253 5 H 1S 0.06877 0.03438 0.03438 0.00000 + 254 2S 0.30099 0.15050 0.15050 0.00000 + 255 3S 0.22137 0.11069 0.11069 0.00000 + 256 4S -0.08154 -0.04077 -0.04077 0.00000 + 257 5S -0.00162 -0.00081 -0.00081 0.00000 + 258 6PX 0.00025 0.00012 0.00012 0.00000 + 259 6PY 0.00124 0.00062 0.00062 0.00000 + 260 6PZ 0.00059 0.00030 0.00030 0.00000 + 261 7PX 0.00209 0.00105 0.00105 0.00000 + 262 7PY 0.00645 0.00322 0.00322 0.00000 + 263 7PZ 0.00306 0.00153 0.00153 0.00000 + 264 8PX 0.01013 0.00506 0.00506 0.00000 + 265 8PY 0.00465 0.00232 0.00232 0.00000 + 266 8PZ 0.00259 0.00130 0.00130 0.00000 + 267 9PX 0.00338 0.00169 0.00169 0.00000 + 268 9PY 0.01083 0.00541 0.00541 0.00000 + 269 9PZ 0.00803 0.00401 0.00401 0.00000 + 270 10D 0 0.00004 0.00002 0.00002 0.00000 + 271 10D+1 0.00002 0.00001 0.00001 0.00000 + 272 10D-1 0.00016 0.00008 0.00008 0.00000 + 273 10D+2 0.00010 0.00005 0.00005 0.00000 + 274 10D-2 0.00005 0.00002 0.00002 0.00000 + 275 11D 0 0.00019 0.00009 0.00009 0.00000 + 276 11D+1 0.00050 0.00025 0.00025 0.00000 + 277 11D-1 0.00037 0.00018 0.00018 0.00000 + 278 11D+2 0.00036 0.00018 0.00018 0.00000 + 279 11D-2 0.00070 0.00035 0.00035 0.00000 + 280 12D 0 0.00222 0.00111 0.00111 0.00000 + 281 12D+1 0.00125 0.00062 0.00062 0.00000 + 282 12D-1 0.00040 0.00020 0.00020 0.00000 + 283 12D+2 0.00117 0.00058 0.00058 0.00000 + 284 12D-2 0.00054 0.00027 0.00027 0.00000 + 285 13F 0 0.00002 0.00001 0.00001 0.00000 + 286 13F+1 0.00000 0.00000 0.00000 0.00000 + 287 13F-1 -0.00002 -0.00001 -0.00001 0.00000 + 288 13F+2 0.00005 0.00002 0.00002 0.00000 + 289 13F-2 0.00003 0.00002 0.00002 0.00000 + 290 13F+3 0.00003 0.00002 0.00002 0.00000 + 291 13F-3 0.00002 0.00001 0.00001 0.00000 + 292 14F 0 0.00007 0.00003 0.00003 0.00000 + 293 14F+1 0.00014 0.00007 0.00007 0.00000 + 294 14F-1 0.00002 0.00001 0.00001 0.00000 + 295 14F+2 -0.00016 -0.00008 -0.00008 0.00000 + 296 14F-2 0.00019 0.00010 0.00010 0.00000 + 297 14F+3 0.00009 0.00004 0.00004 0.00000 + 298 14F-3 -0.00021 -0.00010 -0.00010 0.00000 + 299 6 H 1S 0.06877 0.03438 0.03438 0.00000 + 300 2S 0.30099 0.15050 0.15050 0.00000 + 301 3S 0.22137 0.11069 0.11069 0.00000 + 302 4S -0.08154 -0.04077 -0.04077 0.00000 + 303 5S -0.00162 -0.00081 -0.00081 0.00000 + 304 6PX 0.00025 0.00012 0.00012 0.00000 + 305 6PY 0.00124 0.00062 0.00062 0.00000 + 306 6PZ 0.00059 0.00030 0.00030 0.00000 + 307 7PX 0.00209 0.00105 0.00105 0.00000 + 308 7PY 0.00645 0.00322 0.00322 0.00000 + 309 7PZ 0.00306 0.00153 0.00153 0.00000 + 310 8PX 0.01013 0.00506 0.00506 0.00000 + 311 8PY 0.00465 0.00232 0.00232 0.00000 + 312 8PZ 0.00259 0.00130 0.00130 0.00000 + 313 9PX 0.00338 0.00169 0.00169 0.00000 + 314 9PY 0.01083 0.00541 0.00541 0.00000 + 315 9PZ 0.00803 0.00401 0.00401 0.00000 + 316 10D 0 0.00004 0.00002 0.00002 0.00000 + 317 10D+1 0.00002 0.00001 0.00001 0.00000 + 318 10D-1 0.00016 0.00008 0.00008 0.00000 + 319 10D+2 0.00010 0.00005 0.00005 0.00000 + 320 10D-2 0.00005 0.00002 0.00002 0.00000 + 321 11D 0 0.00019 0.00009 0.00009 0.00000 + 322 11D+1 0.00050 0.00025 0.00025 0.00000 + 323 11D-1 0.00037 0.00018 0.00018 0.00000 + 324 11D+2 0.00036 0.00018 0.00018 0.00000 + 325 11D-2 0.00070 0.00035 0.00035 0.00000 + 326 12D 0 0.00222 0.00111 0.00111 0.00000 + 327 12D+1 0.00125 0.00062 0.00062 0.00000 + 328 12D-1 0.00040 0.00020 0.00020 0.00000 + 329 12D+2 0.00117 0.00058 0.00058 0.00000 + 330 12D-2 0.00054 0.00027 0.00027 0.00000 + 331 13F 0 0.00002 0.00001 0.00001 0.00000 + 332 13F+1 0.00000 0.00000 0.00000 0.00000 + 333 13F-1 -0.00002 -0.00001 -0.00001 0.00000 + 334 13F+2 0.00005 0.00002 0.00002 0.00000 + 335 13F-2 0.00003 0.00002 0.00002 0.00000 + 336 13F+3 0.00003 0.00002 0.00002 0.00000 + 337 13F-3 0.00002 0.00001 0.00001 0.00000 + 338 14F 0 0.00007 0.00003 0.00003 0.00000 + 339 14F+1 0.00014 0.00007 0.00007 0.00000 + 340 14F-1 0.00002 0.00001 0.00001 0.00000 + 341 14F+2 -0.00016 -0.00008 -0.00008 0.00000 + 342 14F-2 0.00019 0.00010 0.00010 0.00000 + 343 14F+3 0.00009 0.00004 0.00004 0.00000 + 344 14F-3 -0.00021 -0.00010 -0.00010 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.567471 0.606864 0.355520 0.355520 -0.012274 -0.012274 + 2 C 0.606864 5.567471 -0.012274 -0.012274 0.355520 0.355520 + 3 H 0.355520 -0.012274 0.207950 0.015348 0.002416 0.000626 + 4 H 0.355520 -0.012274 0.015348 0.207950 0.000626 0.002416 + 5 H -0.012274 0.355520 0.002416 0.000626 0.207950 0.015348 + 6 H -0.012274 0.355520 0.000626 0.002416 0.015348 0.207950 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.860828 0.000000 + 2 C -0.860828 0.000000 + 3 H 0.430414 0.000000 + 4 H 0.430414 0.000000 + 5 H 0.430414 0.000000 + 6 H 0.430414 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 83.1000 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.0587 YY= -12.4603 ZZ= -12.1103 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5156 YY= 1.0828 ZZ= 1.4328 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.9323 YYYY= -27.0482 ZZZZ= -67.9804 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.8232 XXZZ= -15.7749 YYZZ= -13.0918 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.340560446093D+01 E-N=-2.480883503086D+02 KE= 7.794600936365D+01 + Symmetry AG KE= 3.756898734773D+01 + Symmetry B1G KE=-4.595610208413D-22 + Symmetry B2G KE=-5.322089685038D-20 + Symmetry B3G KE= 2.090455981743D+00 + Symmetry AU KE= 1.651902088060D-21 + Symmetry B1U KE= 3.451815009431D+01 + Symmetry B2U KE= 1.857109268350D+00 + Symmetry B3U KE= 1.911306671512D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (AG)--O -11.230916 16.012166 + 2 (B1U)--O -11.229146 16.031214 + 3 (AG)--O -1.034900 1.493086 + 4 (B1U)--O -0.792432 1.227861 + 5 (B2U)--O -0.641670 0.928555 + 6 (AG)--O -0.590985 1.279243 + 7 (B3G)--O -0.504871 1.045228 + 8 (B3U)--O -0.378856 0.955653 + 9 (AG)--V 0.029229 0.051458 + 10 (B1U)--V 0.036169 0.048986 + 11 (B2U)--V 0.038331 0.049146 + 12 (B3G)--V 0.052930 0.057581 + 13 (B3U)--V 0.081141 0.115573 + 14 (B2G)--V 0.082524 0.164338 + 15 (AG)--V 0.089524 0.097726 + 16 (B1U)--V 0.105446 0.138190 + 17 (AG)--V 0.130154 0.233359 + 18 (B2U)--V 0.130641 0.189145 + 19 (B3G)--V 0.145737 0.179087 + 20 (B2G)--V 0.155994 0.691178 + 21 (B1U)--V 0.161547 0.231956 + 22 (AG)--V 0.176906 0.219167 + 23 (B1G)--V 0.200678 0.220467 + 24 (B2U)--V 0.209353 0.275936 + 25 (B1U)--V 0.238998 0.272920 + 26 (AG)--V 0.246777 0.316947 + 27 (AU)--V 0.252316 0.260980 + 28 (B3U)--V 0.253003 0.317824 + 29 (B1U)--V 0.267514 0.340727 + 30 (B2U)--V 0.274074 0.293770 + 31 (B3G)--V 0.278570 0.340457 + 32 (B3U)--V 0.303007 0.316568 + 33 (B2G)--V 0.317181 0.667419 + 34 (AG)--V 0.321703 0.344566 + 35 (B3G)--V 0.323672 0.333895 + 36 (B2U)--V 0.335535 0.581250 + 37 (AG)--V 0.341341 0.630157 + 38 (B2G)--V 0.343265 0.348714 + 39 (B3G)--V 0.358578 0.439170 + 40 (B1G)--V 0.359307 0.368614 + 41 (B1U)--V 0.359844 0.614226 + 42 (AG)--V 0.373311 0.420441 + 43 (B2U)--V 0.395524 0.600421 + 44 (B1U)--V 0.412091 0.424102 + 45 (B1U)--V 0.444694 0.562890 + 46 (AU)--V 0.452523 0.455939 + 47 (B3U)--V 0.468305 0.718502 + 48 (AG)--V 0.515478 0.733300 + 49 (B1U)--V 0.516225 0.874593 + 50 (AG)--V 0.531269 0.671491 + 51 (B3G)--V 0.540561 0.780971 + 52 (B2U)--V 0.569813 0.716446 + 53 (B1G)--V 0.584406 0.683191 + 54 (B2G)--V 0.589545 0.914797 + 55 (AU)--V 0.618107 0.687661 + 56 (B2U)--V 0.621388 0.823817 + 57 (B1U)--V 0.627676 0.918858 + 58 (B3U)--V 0.679227 0.736779 + 59 (AG)--V 0.692626 0.737990 + 60 (B2U)--V 0.697878 0.820985 + 61 (B3G)--V 0.705390 0.807342 + 62 (AG)--V 0.712388 1.144607 + 63 (B2G)--V 0.716447 0.861940 + 64 (B3U)--V 0.722022 0.831693 + 65 (B1U)--V 0.722595 1.086543 + 66 (B3G)--V 0.728109 0.976689 + 67 (AG)--V 0.738882 0.948631 + 68 (B1G)--V 0.766540 0.787591 + 69 (B2U)--V 0.769224 0.893810 + 70 (B2G)--V 0.793989 0.825788 + 71 (B1U)--V 0.832490 1.562332 + 72 (B2U)--V 0.839127 0.972197 + 73 (B1G)--V 0.849561 0.959575 + 74 (B1U)--V 0.850602 0.963554 + 75 (AU)--V 0.858436 0.871445 + 76 (B1U)--V 0.873958 1.157867 + 77 (B3G)--V 0.876174 0.910989 + 78 (AG)--V 0.884104 0.943693 + 79 (B3U)--V 0.887766 0.957704 + 80 (B3G)--V 0.952311 1.354108 + 81 (B1U)--V 0.967320 1.056395 + 82 (AU)--V 0.987682 1.065366 + 83 (B3U)--V 1.011739 1.067617 + 84 (AG)--V 1.020923 1.189718 + 85 (B3G)--V 1.033282 1.186107 + 86 (AG)--V 1.047055 1.306842 + 87 (B2U)--V 1.080339 1.150342 + 88 (B3G)--V 1.126330 1.262219 + 89 (B2G)--V 1.131587 1.271573 + 90 (B2U)--V 1.180140 1.448845 + 91 (B3U)--V 1.184055 1.363064 + 92 (B2G)--V 1.191953 1.590160 + 93 (AG)--V 1.195438 1.412323 + 94 (B1U)--V 1.229708 1.414896 + 95 (B1G)--V 1.233679 1.283598 + 96 (B1U)--V 1.279216 2.163351 + 97 (B2G)--V 1.291046 1.452469 + 98 (AG)--V 1.297616 1.597954 + 99 (B2U)--V 1.301566 1.604389 + 100 (B3U)--V 1.314903 1.800761 + 101 (AU)--V 1.328769 1.475922 + 102 (B3G)--V 1.339120 1.689287 + 103 (B1U)--V 1.407404 1.837523 + 104 (B3G)--V 1.439038 1.568895 + 105 (B1G)--V 1.452572 1.526626 + 106 (B1U)--V 1.480679 1.992329 + 107 (AG)--V 1.498749 2.181859 + 108 (B2U)--V 1.500788 1.807573 + 109 (B2U)--V 1.542066 1.672669 + 110 (B1U)--V 1.545060 1.730738 + 111 (B2G)--V 1.603955 1.691176 + 112 (AU)--V 1.605113 1.697159 + 113 (AG)--V 1.661754 1.747127 + 114 (B3U)--V 1.680761 1.996260 + 115 (AG)--V 1.711157 1.845697 + 116 (B3G)--V 1.717915 2.015028 + 117 (B1G)--V 1.722640 1.762943 + 118 (B1U)--V 1.726620 1.955525 + 119 (AG)--V 1.797342 2.068298 + 120 (B2G)--V 1.801012 1.877281 + 121 (B2U)--V 1.810965 1.943171 + 122 (B3U)--V 1.825895 2.102994 + 123 (B3G)--V 1.835048 2.089006 + 124 (AU)--V 1.881572 1.921102 + 125 (B1G)--V 1.884329 2.193528 + 126 (B1U)--V 1.946072 2.229678 + 127 (B2U)--V 1.958335 2.331992 + 128 (B1G)--V 1.963797 2.020744 + 129 (B3G)--V 1.982418 2.270912 + 130 (AU)--V 1.991536 2.026995 + 131 (B3U)--V 2.000166 2.055289 + 132 (AG)--V 2.012839 2.203549 + 133 (B2G)--V 2.052579 2.111534 + 134 (B1U)--V 2.072019 2.152235 + 135 (B3G)--V 2.075716 2.185597 + 136 (AG)--V 2.081391 2.249018 + 137 (B2U)--V 2.086254 2.192519 + 138 (B3U)--V 2.101664 2.374261 + 139 (B1U)--V 2.120601 2.625463 + 140 (B3G)--V 2.123562 2.193326 + 141 (B2G)--V 2.136994 2.525053 + 142 (B2U)--V 2.137672 2.311311 + 143 (AG)--V 2.198883 2.655542 + 144 (B2U)--V 2.202415 2.289116 + 145 (B1U)--V 2.252985 2.550680 + 146 (AU)--V 2.262559 2.308466 + 147 (B2G)--V 2.273093 2.601533 + 148 (AG)--V 2.280915 2.452645 + 149 (B3U)--V 2.318046 2.532120 + 150 (AG)--V 2.357271 2.899283 + 151 (B3G)--V 2.375463 2.729715 + 152 (B1G)--V 2.386836 2.648009 + 153 (B1U)--V 2.387923 2.770910 + 154 (B2U)--V 2.399857 3.174437 + 155 (B3U)--V 2.413105 2.811750 + 156 (B1G)--V 2.433872 2.540806 + 157 (B2G)--V 2.440490 3.077153 + 158 (B2U)--V 2.447212 2.616947 + 159 (B1U)--V 2.451062 2.776201 + 160 (B3U)--V 2.482896 2.724099 + 161 (AU)--V 2.525788 2.918703 + 162 (B3G)--V 2.525945 2.640354 + 163 (AG)--V 2.529822 2.808965 + 164 (B1U)--V 2.575665 2.915145 + 165 (AU)--V 2.649166 2.839007 + 166 (B3U)--V 2.650808 3.181514 + 167 (B1U)--V 2.693362 3.116292 + 168 (AG)--V 2.695941 3.054087 + 169 (B2U)--V 2.721957 3.224550 + 170 (B3G)--V 2.724937 3.003049 + 171 (B2G)--V 2.804500 2.975346 + 172 (B1G)--V 2.811104 3.000895 + 173 (B3G)--V 2.856617 3.218583 + 174 (AG)--V 2.876378 3.182246 + 175 (AU)--V 2.899586 3.088375 + 176 (B2U)--V 2.915336 3.233669 + 177 (AG)--V 2.951943 3.911206 + 178 (B2G)--V 2.962361 3.179078 + 179 (B1U)--V 2.996418 3.463764 + 180 (AG)--V 3.028304 3.413286 + 181 (B1G)--V 3.033019 3.171104 + 182 (B3G)--V 3.059552 3.379348 + 183 (B1U)--V 3.097349 3.852630 + 184 (B2G)--V 3.138150 3.428191 + 185 (B3G)--V 3.184141 3.639793 + 186 (B1U)--V 3.305655 3.759865 + 187 (AG)--V 3.308331 3.646251 + 188 (B3U)--V 3.383091 3.726120 + 189 (B2U)--V 3.402080 3.630607 + 190 (B1G)--V 3.460680 3.671552 + 191 (B2U)--V 3.635474 3.961542 + 192 (B3G)--V 3.638676 3.831008 + 193 (B1U)--V 3.649933 4.055907 + 194 (AU)--V 3.667273 3.808643 + 195 (AG)--V 3.691942 4.486746 + 196 (B2U)--V 3.722902 3.989196 + 197 (B3U)--V 3.732436 4.141919 + 198 (B3U)--V 3.772579 4.000112 + 199 (B2G)--V 3.793258 4.021052 + 200 (B2U)--V 3.835414 4.351216 + 201 (B3G)--V 3.877173 4.350382 + 202 (B1U)--V 3.880588 4.204050 + 203 (AU)--V 3.939682 4.155848 + 204 (B2G)--V 3.969444 4.465976 + 205 (B3G)--V 4.000454 4.314547 + 206 (AG)--V 4.023832 4.849599 + 207 (B1U)--V 4.045383 4.753387 + 208 (AG)--V 4.101906 4.902161 + 209 (B1G)--V 4.177371 4.580415 + 210 (B1U)--V 4.194620 4.759181 + 211 (AU)--V 4.225254 4.584435 + 212 (B2U)--V 4.262355 5.061516 + 213 (B1G)--V 4.313101 4.581116 + 214 (B3G)--V 4.393546 5.158976 + 215 (AG)--V 4.394512 5.049518 + 216 (B2G)--V 4.397375 4.752968 + 217 (B2G)--V 4.482769 4.914209 + 218 (B1U)--V 4.495931 6.071731 + 219 (B3G)--V 4.512110 5.109821 + 220 (B3U)--V 4.561929 4.963629 + 221 (B1U)--V 4.579533 5.044005 + 222 (B2U)--V 4.663039 5.240981 + 223 (AG)--V 4.749316 6.247314 + 224 (AU)--V 4.815722 5.161456 + 225 (B1U)--V 4.864640 5.388635 + 226 (B3G)--V 5.033075 5.362258 + 227 (B2U)--V 5.087643 5.579818 + 228 (B1U)--V 5.168702 5.961820 + 229 (AG)--V 5.207048 6.132290 + 230 (B3G)--V 5.421733 6.135815 + 231 (B3U)--V 5.824740 6.673471 + 232 (B1G)--V 5.855569 6.444037 + 233 (AG)--V 5.895860 6.572808 + 234 (B2U)--V 5.967071 6.670210 + 235 (B3U)--V 5.984291 7.322463 + 236 (B1G)--V 5.990442 6.485895 + 237 (AG)--V 6.021205 6.792386 + 238 (B2G)--V 6.026378 6.717545 + 239 (AU)--V 6.249438 6.824084 + 240 (AG)--V 6.260543 7.299011 + 241 (B3U)--V 6.279317 7.576466 + 242 (B2U)--V 6.304470 6.995029 + 243 (B1G)--V 6.336138 7.166875 + 244 (B1U)--V 6.439046 7.076177 + 245 (B2G)--V 6.454979 9.050493 + 246 (B3G)--V 6.460583 7.322984 + 247 (B2U)--V 6.504264 7.665199 + 248 (AU)--V 6.523772 7.239283 + 249 (B2G)--V 6.602607 8.294337 + 250 (B1U)--V 6.621456 7.425392 + 251 (B3U)--V 6.622103 8.682459 + 252 (AG)--V 6.658861 7.690100 + 253 (B3U)--V 6.686388 7.954019 + 254 (B3G)--V 6.712603 7.701127 + 255 (B1G)--V 6.750060 7.013574 + 256 (B2U)--V 6.799542 7.329179 + 257 (AG)--V 6.849118 7.509474 + 258 (B1U)--V 6.881841 8.281726 + 259 (AU)--V 6.938442 7.251660 + 260 (AG)--V 6.979220 8.614034 + 261 (B3G)--V 6.996350 7.664610 + 262 (B2G)--V 7.004690 7.442574 + 263 (B3U)--V 7.057222 7.512012 + 264 (B2U)--V 7.078517 7.677156 + 265 (AG)--V 7.113489 8.244727 + 266 (B1U)--V 7.182305 8.226118 + 267 (B2U)--V 7.248190 8.124874 + 268 (B3G)--V 7.279096 8.104080 + 269 (B1U)--V 7.286462 7.976450 + 270 (AG)--V 7.308169 9.110085 + 271 (B2G)--V 7.327463 8.167489 + 272 (AU)--V 7.436431 8.217940 + 273 (B3G)--V 7.449000 8.883829 + 274 (B3U)--V 7.464742 8.839326 + 275 (B2U)--V 7.615437 9.900672 + 276 (B1G)--V 7.626616 9.243529 + 277 (AU)--V 7.740679 9.099159 + 278 (B2G)--V 7.749309 8.454813 + 279 (B1U)--V 7.759428 8.664736 + 280 (B3G)--V 7.859648 8.480954 + 281 (B3U)--V 7.958942 8.761297 + 282 (B2G)--V 7.980161 9.242044 + 283 (AG)--V 8.000458 8.721195 + 284 (B1U)--V 8.011970 9.620397 + 285 (B1U)--V 8.141742 9.303078 + 286 (B1G)--V 8.261764 8.669437 + 287 (B3G)--V 8.290553 9.326711 + 288 (B1U)--V 8.299467 9.263263 + 289 (B1G)--V 8.385310 9.043238 + 290 (B2U)--V 8.418884 9.413343 + 291 (AU)--V 8.503858 9.139293 + 292 (B3U)--V 8.572637 9.528909 + 293 (AG)--V 8.575249 9.477273 + 294 (B2G)--V 8.714659 9.437098 + 295 (B2U)--V 8.728069 9.406938 + 296 (B1U)--V 8.745459 9.539196 + 297 (B3G)--V 8.809202 10.149682 + 298 (AG)--V 8.833527 10.343903 + 299 (B2U)--V 8.852594 10.318048 + 300 (B3G)--V 8.909701 9.964054 + 301 (B1U)--V 8.934401 9.564086 + 302 (AU)--V 9.047118 9.520977 + 303 (B3U)--V 9.084428 9.586080 + 304 (AG)--V 9.125026 10.650038 + 305 (B2G)--V 9.134362 10.344068 + 306 (B2U)--V 9.203229 10.115629 + 307 (B1G)--V 9.261957 9.816705 + 308 (B2G)--V 9.443795 10.276500 + 309 (B3G)--V 9.480299 10.278266 + 310 (AG)--V 9.521684 10.817262 + 311 (B1G)--V 9.532112 10.063430 + 312 (AU)--V 9.634805 10.198918 + 313 (B1U)--V 9.666964 10.421439 + 314 (B3U)--V 9.709000 10.394131 + 315 (B3G)--V 9.746930 10.685172 + 316 (AG)--V 9.749881 10.879279 + 317 (AU)--V 9.814557 10.430255 + 318 (B2G)--V 9.935587 10.812166 + 319 (B1U)--V 9.968542 12.264515 + 320 (B2U)--V 9.972833 10.798986 + 321 (B2U)--V 10.131767 11.498857 + 322 (B1G)--V 10.217251 10.981101 + 323 (B3U)--V 10.223540 11.374679 + 324 (B1U)--V 10.226917 11.543011 + 325 (AG)--V 10.279246 11.906167 + 326 (B3G)--V 10.466577 11.924924 + 327 (B1U)--V 10.515702 11.653137 + 328 (AU)--V 10.519478 11.232077 + 329 (AG)--V 10.584000 11.595146 + 330 (B2G)--V 10.670588 11.737006 + 331 (B3G)--V 10.697127 11.827726 + 332 (B2U)--V 10.861301 12.087086 + 333 (AG)--V 11.023358 12.036784 + 334 (B1U)--V 11.137829 13.985452 + 335 (B3G)--V 11.411493 12.511012 + 336 (B2U)--V 11.435132 12.350755 + 337 (B3G)--V 11.725283 12.866469 + 338 (B1U)--V 12.185839 13.541717 + 339 (AG)--V 12.844899 15.617971 + 340 (B1U)--V 12.994164 15.524318 + 341 (B2U)--V 13.190899 16.185380 + 342 (B3G)--V 13.603484 16.776869 + 343 (B1U)--V 26.691841 58.211243 + 344 (AG)--V 26.949481 58.677053 + Total kinetic energy from orbitals= 7.794600936365D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 20:30:54 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\C2H4\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprin + t\\G2\\0,1\C\C,1,1.32718886\H,1,1.08577456,2,121.95017938\H,1,1.085774 + 56,2,121.95017938,3,180.,0\H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1. + 08577456,1,121.95017938,3,180.,0\\Version=ES64L-G09RevD.01\State=1-AG\ + HF=-78.0693418\MP2=-78.4845663\MP3=-78.5051421\PUHF=-78.0693418\PMP2-0 + =-78.4845663\MP4SDQ=-78.5064872\CCSD=-78.5065438\CCSD(T)=-78.5236595\R + MSD=1.020e-09\PG=D02H [C2"(C1.C1),SG(H4)]\\@ + + + MODELS ARE TO BE USED, NOT BELIEVED. + + -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" + Job cpu time: 0 days 2 hours 45 minutes 7.3 seconds. + File lengths (MBytes): RWF= 3291 Int= 0 D2E= 0 Chk= 10 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 20:30:54 2019. diff --git a/G09/Small_core/Molecules/avqz/C2H4.xyz b/G09/Small_core/Molecules/avqz/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Small_core/Molecules/avqz/C2H6.inp b/G09/Small_core/Molecules/avqz/C2H6.inp new file mode 100644 index 0000000..02ba5a0 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/C2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Small_core/Molecules/avqz/C2H6.out b/G09/Small_core/Molecules/avqz/C2H6.out new file mode 100644 index 0000000..23df679 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/C2H6.out @@ -0,0 +1,754 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H6.inp + Output=C2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43354/Gau-8815.inp" -scrdir="/mnt/beegfs/tmpdir/43354/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8816. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + ----------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + ----------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 20:30:54 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 AA + H 1 AH 2 HAA + H 1 AH 2 HAA 3 120. 0 + H 1 AH 2 HAA 3 -120. 0 + H 2 AH 1 HAA 3 180. 0 + H 2 AH 1 HAA 6 120. 0 + H 2 AH 1 HAA 6 -120. 0 + Variables: + AA 1.53004 + AH 1.09485 + HAA 111.37414 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 1 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 20:30:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.530036 + 3 1 0 1.019544 0.000000 -0.399024 + 4 1 0 -0.509772 -0.882951 -0.399024 + 5 1 0 -0.509772 0.882951 -0.399024 + 6 1 0 -1.019544 0.000000 1.929061 + 7 1 0 0.509772 -0.882951 1.929061 + 8 1 0 0.509772 0.882951 1.929061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.530036 0.000000 + 3 H 1.094847 2.181913 0.000000 + 4 H 1.094847 2.181913 1.765902 0.000000 + 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 + 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 + 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 + 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 + 6 7 8 + 6 H 0.000000 + 7 H 1.765902 0.000000 + 8 H 1.765902 1.765902 0.000000 + Stoichiometry C2H6 + Framework group D3D[C3(C.C),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.765018 + 2 6 0 0.000000 0.000000 -0.765018 + 3 1 0 0.000000 1.019544 1.164042 + 4 1 0 -0.882951 -0.509772 1.164042 + 5 1 0 0.882951 -0.509772 1.164042 + 6 1 0 0.000000 -1.019544 -1.164042 + 7 1 0 -0.882951 0.509772 -1.164042 + 8 1 0 0.882951 0.509772 -1.164042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 + Leave Link 202 at Fri Apr 5 20:30:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 172 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 + 0.3398000000D+05 0.1468124114D-03 + 0.5089000000D+04 0.1116460016D-02 + 0.1157000000D+04 0.5890887108D-02 + 0.3266000000D+03 0.2421725547D-01 + 0.1061000000D+03 0.8317163879D-01 + 0.3811000000D+02 0.2205684777D+00 + 0.1475000000D+02 0.4287314969D+00 + 0.6035000000D+01 0.3643614225D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 + 0.5089000000D+04 -0.1002265364D-04 + 0.3266000000D+03 -0.4365894368D-03 + 0.1061000000D+03 -0.1932312730D-02 + 0.3811000000D+02 -0.2148394772D-01 + 0.1475000000D+02 -0.9030916566D-01 + 0.6035000000D+01 -0.4187915117D+00 + 0.2530000000D+01 -0.5318019058D+00 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 + 0.7355000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533 + 0.2905000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.445674818533 + 0.1111000000D+00 0.1000000000D+01 + Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.445674818533 + 0.4145000000D-01 0.1000000000D+01 + Atom C1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 1.445674818533 + 0.3451000000D+02 0.3168785521D-01 + 0.7915000000D+01 0.2128943073D+00 + 0.2368000000D+01 0.8395867520D+00 + Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.445674818533 + 0.8132000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.445674818533 + 0.2890000000D+00 0.1000000000D+01 + Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.445674818533 + 0.1007000000D+00 0.1000000000D+01 + Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.445674818533 + 0.3218000000D-01 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.445674818533 + 0.1848000000D+01 0.1000000000D+01 + Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.445674818533 + 0.6490000000D+00 0.1000000000D+01 + Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.445674818533 + 0.2280000000D+00 0.1000000000D+01 + Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.445674818533 + 0.7660000000D-01 0.1000000000D+01 + Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.445674818533 + 0.1419000000D+01 0.1000000000D+01 + Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.445674818533 + 0.4850000000D+00 0.1000000000D+01 + Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.445674818533 + 0.1870000000D+00 0.1000000000D+01 + Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.445674818533 + 0.1011000000D+01 0.1000000000D+01 + Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.445674818533 + 0.4240000000D+00 0.1000000000D+01 + Atom C2 Shell 21 S 8 bf 81 - 81 0.000000000000 0.000000000000 -1.445674818533 + 0.3398000000D+05 0.1468124114D-03 + 0.5089000000D+04 0.1116460016D-02 + 0.1157000000D+04 0.5890887108D-02 + 0.3266000000D+03 0.2421725547D-01 + 0.1061000000D+03 0.8317163879D-01 + 0.3811000000D+02 0.2205684777D+00 + 0.1475000000D+02 0.4287314969D+00 + 0.6035000000D+01 0.3643614225D+00 + Atom C2 Shell 22 S 7 bf 82 - 82 0.000000000000 0.000000000000 -1.445674818533 + 0.5089000000D+04 -0.1002265364D-04 + 0.3266000000D+03 -0.4365894368D-03 + 0.1061000000D+03 -0.1932312730D-02 + 0.3811000000D+02 -0.2148394772D-01 + 0.1475000000D+02 -0.9030916566D-01 + 0.6035000000D+01 -0.4187915117D+00 + 0.2530000000D+01 -0.5318019058D+00 + Atom C2 Shell 23 S 1 bf 83 - 83 0.000000000000 0.000000000000 -1.445674818533 + 0.7355000000D+00 0.1000000000D+01 + Atom C2 Shell 24 S 1 bf 84 - 84 0.000000000000 0.000000000000 -1.445674818533 + 0.2905000000D+00 0.1000000000D+01 + Atom C2 Shell 25 S 1 bf 85 - 85 0.000000000000 0.000000000000 -1.445674818533 + 0.1111000000D+00 0.1000000000D+01 + Atom C2 Shell 26 S 1 bf 86 - 86 0.000000000000 0.000000000000 -1.445674818533 + 0.4145000000D-01 0.1000000000D+01 + Atom C2 Shell 27 P 3 bf 87 - 89 0.000000000000 0.000000000000 -1.445674818533 + 0.3451000000D+02 0.3168785521D-01 + 0.7915000000D+01 0.2128943073D+00 + 0.2368000000D+01 0.8395867520D+00 + Atom C2 Shell 28 P 1 bf 90 - 92 0.000000000000 0.000000000000 -1.445674818533 + 0.8132000000D+00 0.1000000000D+01 + Atom C2 Shell 29 P 1 bf 93 - 95 0.000000000000 0.000000000000 -1.445674818533 + 0.2890000000D+00 0.1000000000D+01 + Atom C2 Shell 30 P 1 bf 96 - 98 0.000000000000 0.000000000000 -1.445674818533 + 0.1007000000D+00 0.1000000000D+01 + Atom C2 Shell 31 P 1 bf 99 - 101 0.000000000000 0.000000000000 -1.445674818533 + 0.3218000000D-01 0.1000000000D+01 + Atom C2 Shell 32 D 1 bf 102 - 106 0.000000000000 0.000000000000 -1.445674818533 + 0.1848000000D+01 0.1000000000D+01 + Atom C2 Shell 33 D 1 bf 107 - 111 0.000000000000 0.000000000000 -1.445674818533 + 0.6490000000D+00 0.1000000000D+01 + Atom C2 Shell 34 D 1 bf 112 - 116 0.000000000000 0.000000000000 -1.445674818533 + 0.2280000000D+00 0.1000000000D+01 + Atom C2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 -1.445674818533 + 0.7660000000D-01 0.1000000000D+01 + Atom C2 Shell 36 F 1 bf 122 - 128 0.000000000000 0.000000000000 -1.445674818533 + 0.1419000000D+01 0.1000000000D+01 + Atom C2 Shell 37 F 1 bf 129 - 135 0.000000000000 0.000000000000 -1.445674818533 + 0.4850000000D+00 0.1000000000D+01 + Atom C2 Shell 38 F 1 bf 136 - 142 0.000000000000 0.000000000000 -1.445674818533 + 0.1870000000D+00 0.1000000000D+01 + Atom C2 Shell 39 G 1 bf 143 - 151 0.000000000000 0.000000000000 -1.445674818533 + 0.1011000000D+01 0.1000000000D+01 + Atom C2 Shell 40 G 1 bf 152 - 160 0.000000000000 0.000000000000 -1.445674818533 + 0.4240000000D+00 0.1000000000D+01 + Atom H3 Shell 41 S 3 bf 161 - 161 0.000000000000 1.926659236075 2.199721355249 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H3 Shell 42 S 1 bf 162 - 162 0.000000000000 1.926659236075 2.199721355249 + 0.7977000000D+00 0.1000000000D+01 + Atom H3 Shell 43 S 1 bf 163 - 163 0.000000000000 1.926659236075 2.199721355249 + 0.2581000000D+00 0.1000000000D+01 + Atom H3 Shell 44 S 1 bf 164 - 164 0.000000000000 1.926659236075 2.199721355249 + 0.8989000000D-01 0.1000000000D+01 + Atom H3 Shell 45 S 1 bf 165 - 165 0.000000000000 1.926659236075 2.199721355249 + 0.2363000000D-01 0.1000000000D+01 + Atom H3 Shell 46 P 1 bf 166 - 168 0.000000000000 1.926659236075 2.199721355249 + 0.2292000000D+01 0.1000000000D+01 + Atom H3 Shell 47 P 1 bf 169 - 171 0.000000000000 1.926659236075 2.199721355249 + 0.8380000000D+00 0.1000000000D+01 + Atom H3 Shell 48 P 1 bf 172 - 174 0.000000000000 1.926659236075 2.199721355249 + 0.2920000000D+00 0.1000000000D+01 + Atom H3 Shell 49 P 1 bf 175 - 177 0.000000000000 1.926659236075 2.199721355249 + 0.8480000000D-01 0.1000000000D+01 + Atom H3 Shell 50 D 1 bf 178 - 182 0.000000000000 1.926659236075 2.199721355249 + 0.2062000000D+01 0.1000000000D+01 + Atom H3 Shell 51 D 1 bf 183 - 187 0.000000000000 1.926659236075 2.199721355249 + 0.6620000000D+00 0.1000000000D+01 + Atom H3 Shell 52 D 1 bf 188 - 192 0.000000000000 1.926659236075 2.199721355249 + 0.1900000000D+00 0.1000000000D+01 + Atom H3 Shell 53 F 1 bf 193 - 199 0.000000000000 1.926659236075 2.199721355249 + 0.1397000000D+01 0.1000000000D+01 + Atom H3 Shell 54 F 1 bf 200 - 206 0.000000000000 1.926659236075 2.199721355249 + 0.3600000000D+00 0.1000000000D+01 + Atom H4 Shell 55 S 3 bf 207 - 207 -1.668535842877 -0.963329618038 2.199721355249 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H4 Shell 56 S 1 bf 208 - 208 -1.668535842877 -0.963329618038 2.199721355249 + 0.7977000000D+00 0.1000000000D+01 + Atom H4 Shell 57 S 1 bf 209 - 209 -1.668535842877 -0.963329618038 2.199721355249 + 0.2581000000D+00 0.1000000000D+01 + Atom H4 Shell 58 S 1 bf 210 - 210 -1.668535842877 -0.963329618038 2.199721355249 + 0.8989000000D-01 0.1000000000D+01 + Atom H4 Shell 59 S 1 bf 211 - 211 -1.668535842877 -0.963329618038 2.199721355249 + 0.2363000000D-01 0.1000000000D+01 + Atom H4 Shell 60 P 1 bf 212 - 214 -1.668535842877 -0.963329618038 2.199721355249 + 0.2292000000D+01 0.1000000000D+01 + Atom H4 Shell 61 P 1 bf 215 - 217 -1.668535842877 -0.963329618038 2.199721355249 + 0.8380000000D+00 0.1000000000D+01 + Atom H4 Shell 62 P 1 bf 218 - 220 -1.668535842877 -0.963329618038 2.199721355249 + 0.2920000000D+00 0.1000000000D+01 + Atom H4 Shell 63 P 1 bf 221 - 223 -1.668535842877 -0.963329618038 2.199721355249 + 0.8480000000D-01 0.1000000000D+01 + Atom H4 Shell 64 D 1 bf 224 - 228 -1.668535842877 -0.963329618038 2.199721355249 + 0.2062000000D+01 0.1000000000D+01 + Atom H4 Shell 65 D 1 bf 229 - 233 -1.668535842877 -0.963329618038 2.199721355249 + 0.6620000000D+00 0.1000000000D+01 + Atom H4 Shell 66 D 1 bf 234 - 238 -1.668535842877 -0.963329618038 2.199721355249 + 0.1900000000D+00 0.1000000000D+01 + Atom H4 Shell 67 F 1 bf 239 - 245 -1.668535842877 -0.963329618038 2.199721355249 + 0.1397000000D+01 0.1000000000D+01 + Atom H4 Shell 68 F 1 bf 246 - 252 -1.668535842877 -0.963329618038 2.199721355249 + 0.3600000000D+00 0.1000000000D+01 + Atom H5 Shell 69 S 3 bf 253 - 253 1.668535842877 -0.963329618038 2.199721355249 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H5 Shell 70 S 1 bf 254 - 254 1.668535842877 -0.963329618038 2.199721355249 + 0.7977000000D+00 0.1000000000D+01 + Atom H5 Shell 71 S 1 bf 255 - 255 1.668535842877 -0.963329618038 2.199721355249 + 0.2581000000D+00 0.1000000000D+01 + Atom H5 Shell 72 S 1 bf 256 - 256 1.668535842877 -0.963329618038 2.199721355249 + 0.8989000000D-01 0.1000000000D+01 + Atom H5 Shell 73 S 1 bf 257 - 257 1.668535842877 -0.963329618038 2.199721355249 + 0.2363000000D-01 0.1000000000D+01 + Atom H5 Shell 74 P 1 bf 258 - 260 1.668535842877 -0.963329618038 2.199721355249 + 0.2292000000D+01 0.1000000000D+01 + Atom H5 Shell 75 P 1 bf 261 - 263 1.668535842877 -0.963329618038 2.199721355249 + 0.8380000000D+00 0.1000000000D+01 + Atom H5 Shell 76 P 1 bf 264 - 266 1.668535842877 -0.963329618038 2.199721355249 + 0.2920000000D+00 0.1000000000D+01 + Atom H5 Shell 77 P 1 bf 267 - 269 1.668535842877 -0.963329618038 2.199721355249 + 0.8480000000D-01 0.1000000000D+01 + Atom H5 Shell 78 D 1 bf 270 - 274 1.668535842877 -0.963329618038 2.199721355249 + 0.2062000000D+01 0.1000000000D+01 + Atom H5 Shell 79 D 1 bf 275 - 279 1.668535842877 -0.963329618038 2.199721355249 + 0.6620000000D+00 0.1000000000D+01 + Atom H5 Shell 80 D 1 bf 280 - 284 1.668535842877 -0.963329618038 2.199721355249 + 0.1900000000D+00 0.1000000000D+01 + Atom H5 Shell 81 F 1 bf 285 - 291 1.668535842877 -0.963329618038 2.199721355249 + 0.1397000000D+01 0.1000000000D+01 + Atom H5 Shell 82 F 1 bf 292 - 298 1.668535842877 -0.963329618038 2.199721355249 + 0.3600000000D+00 0.1000000000D+01 + Atom H6 Shell 83 S 3 bf 299 - 299 0.000000000000 -1.926659236075 -2.199721355249 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H6 Shell 84 S 1 bf 300 - 300 0.000000000000 -1.926659236075 -2.199721355249 + 0.7977000000D+00 0.1000000000D+01 + Atom H6 Shell 85 S 1 bf 301 - 301 0.000000000000 -1.926659236075 -2.199721355249 + 0.2581000000D+00 0.1000000000D+01 + Atom H6 Shell 86 S 1 bf 302 - 302 0.000000000000 -1.926659236075 -2.199721355249 + 0.8989000000D-01 0.1000000000D+01 + Atom H6 Shell 87 S 1 bf 303 - 303 0.000000000000 -1.926659236075 -2.199721355249 + 0.2363000000D-01 0.1000000000D+01 + Atom H6 Shell 88 P 1 bf 304 - 306 0.000000000000 -1.926659236075 -2.199721355249 + 0.2292000000D+01 0.1000000000D+01 + Atom H6 Shell 89 P 1 bf 307 - 309 0.000000000000 -1.926659236075 -2.199721355249 + 0.8380000000D+00 0.1000000000D+01 + Atom H6 Shell 90 P 1 bf 310 - 312 0.000000000000 -1.926659236075 -2.199721355249 + 0.2920000000D+00 0.1000000000D+01 + Atom H6 Shell 91 P 1 bf 313 - 315 0.000000000000 -1.926659236075 -2.199721355249 + 0.8480000000D-01 0.1000000000D+01 + Atom H6 Shell 92 D 1 bf 316 - 320 0.000000000000 -1.926659236075 -2.199721355249 + 0.2062000000D+01 0.1000000000D+01 + Atom H6 Shell 93 D 1 bf 321 - 325 0.000000000000 -1.926659236075 -2.199721355249 + 0.6620000000D+00 0.1000000000D+01 + Atom H6 Shell 94 D 1 bf 326 - 330 0.000000000000 -1.926659236075 -2.199721355249 + 0.1900000000D+00 0.1000000000D+01 + Atom H6 Shell 95 F 1 bf 331 - 337 0.000000000000 -1.926659236075 -2.199721355249 + 0.1397000000D+01 0.1000000000D+01 + Atom H6 Shell 96 F 1 bf 338 - 344 0.000000000000 -1.926659236075 -2.199721355249 + 0.3600000000D+00 0.1000000000D+01 + Atom H7 Shell 97 S 3 bf 345 - 345 -1.668535842877 0.963329618038 -2.199721355249 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H7 Shell 98 S 1 bf 346 - 346 -1.668535842877 0.963329618038 -2.199721355249 + 0.7977000000D+00 0.1000000000D+01 + Atom H7 Shell 99 S 1 bf 347 - 347 -1.668535842877 0.963329618038 -2.199721355249 + 0.2581000000D+00 0.1000000000D+01 + Atom H7 Shell 100 S 1 bf 348 - 348 -1.668535842877 0.963329618038 -2.199721355249 + 0.8989000000D-01 0.1000000000D+01 + Atom H7 Shell 101 S 1 bf 349 - 349 -1.668535842877 0.963329618038 -2.199721355249 + 0.2363000000D-01 0.1000000000D+01 + Atom H7 Shell 102 P 1 bf 350 - 352 -1.668535842877 0.963329618038 -2.199721355249 + 0.2292000000D+01 0.1000000000D+01 + Atom H7 Shell 103 P 1 bf 353 - 355 -1.668535842877 0.963329618038 -2.199721355249 + 0.8380000000D+00 0.1000000000D+01 + Atom H7 Shell 104 P 1 bf 356 - 358 -1.668535842877 0.963329618038 -2.199721355249 + 0.2920000000D+00 0.1000000000D+01 + Atom H7 Shell 105 P 1 bf 359 - 361 -1.668535842877 0.963329618038 -2.199721355249 + 0.8480000000D-01 0.1000000000D+01 + Atom H7 Shell 106 D 1 bf 362 - 366 -1.668535842877 0.963329618038 -2.199721355249 + 0.2062000000D+01 0.1000000000D+01 + Atom H7 Shell 107 D 1 bf 367 - 371 -1.668535842877 0.963329618038 -2.199721355249 + 0.6620000000D+00 0.1000000000D+01 + Atom H7 Shell 108 D 1 bf 372 - 376 -1.668535842877 0.963329618038 -2.199721355249 + 0.1900000000D+00 0.1000000000D+01 + Atom H7 Shell 109 F 1 bf 377 - 383 -1.668535842877 0.963329618038 -2.199721355249 + 0.1397000000D+01 0.1000000000D+01 + Atom H7 Shell 110 F 1 bf 384 - 390 -1.668535842877 0.963329618038 -2.199721355249 + 0.3600000000D+00 0.1000000000D+01 + Atom H8 Shell 111 S 3 bf 391 - 391 1.668535842877 0.963329618038 -2.199721355249 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H8 Shell 112 S 1 bf 392 - 392 1.668535842877 0.963329618038 -2.199721355249 + 0.7977000000D+00 0.1000000000D+01 + Atom H8 Shell 113 S 1 bf 393 - 393 1.668535842877 0.963329618038 -2.199721355249 + 0.2581000000D+00 0.1000000000D+01 + Atom H8 Shell 114 S 1 bf 394 - 394 1.668535842877 0.963329618038 -2.199721355249 + 0.8989000000D-01 0.1000000000D+01 + Atom H8 Shell 115 S 1 bf 395 - 395 1.668535842877 0.963329618038 -2.199721355249 + 0.2363000000D-01 0.1000000000D+01 + Atom H8 Shell 116 P 1 bf 396 - 398 1.668535842877 0.963329618038 -2.199721355249 + 0.2292000000D+01 0.1000000000D+01 + Atom H8 Shell 117 P 1 bf 399 - 401 1.668535842877 0.963329618038 -2.199721355249 + 0.8380000000D+00 0.1000000000D+01 + Atom H8 Shell 118 P 1 bf 402 - 404 1.668535842877 0.963329618038 -2.199721355249 + 0.2920000000D+00 0.1000000000D+01 + Atom H8 Shell 119 P 1 bf 405 - 407 1.668535842877 0.963329618038 -2.199721355249 + 0.8480000000D-01 0.1000000000D+01 + Atom H8 Shell 120 D 1 bf 408 - 412 1.668535842877 0.963329618038 -2.199721355249 + 0.2062000000D+01 0.1000000000D+01 + Atom H8 Shell 121 D 1 bf 413 - 417 1.668535842877 0.963329618038 -2.199721355249 + 0.6620000000D+00 0.1000000000D+01 + Atom H8 Shell 122 D 1 bf 418 - 422 1.668535842877 0.963329618038 -2.199721355249 + 0.1900000000D+00 0.1000000000D+01 + Atom H8 Shell 123 F 1 bf 423 - 429 1.668535842877 0.963329618038 -2.199721355249 + 0.1397000000D+01 0.1000000000D+01 + Atom H8 Shell 124 F 1 bf 430 - 436 1.668535842877 0.963329618038 -2.199721355249 + 0.3600000000D+00 0.1000000000D+01 + There are 160 symmetry adapted cartesian basis functions of AG symmetry. + There are 110 symmetry adapted cartesian basis functions of BG symmetry. + There are 110 symmetry adapted cartesian basis functions of AU symmetry. + There are 160 symmetry adapted cartesian basis functions of BU symmetry. + There are 126 symmetry adapted basis functions of AG symmetry. + There are 92 symmetry adapted basis functions of BG symmetry. + There are 92 symmetry adapted basis functions of AU symmetry. + There are 126 symmetry adapted basis functions of BU symmetry. + 436 basis functions, 590 primitive gaussians, 540 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 42.1422241030 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 20:30:55 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 436 RedAO= T EigKep= 5.47D-06 NBF= 126 92 92 126 + NBsUse= 436 1.00D-06 EigRej= -1.00D+00 NBFU= 126 92 92 126 + Leave Link 302 at Fri Apr 5 20:30:55 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 20:30:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.36D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -79.5509891130650 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) + (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) + (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1U) (A1G) + (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) + (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (EU) + (EU) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) + (A1G) (A2U) (EU) (EU) (A1U) (EU) (EU) (A2U) (EG) + (EG) (A2U) (EG) (EG) (A1G) (A2G) (EG) (EG) (A1G) + (EU) (EU) (A1U) (EU) (EU) (A2U) (EG) (EG) (EU) + (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) + (A1G) (EU) (EU) (A2G) (EG) (EG) (A1G) (A2U) (EG) + (EG) (A1U) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) + (EU) (EU) (A2G) (A2U) (A1G) (EG) (EG) (EU) (EU) + (A1U) (EG) (EG) (A1G) (EU) (EU) (A2U) (EU) (EU) + (A2G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) + (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A1G) (A2U) + (EU) (EU) (EG) (EG) (A1U) (A2G) (EU) (EU) (EG) + (EG) (A2U) (EG) (EG) (EU) (EU) (A1U) (A1G) (EG) + (EG) (EG) (EG) (A2G) (A1U) (A1G) (A2U) (EU) (EU) + (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) + (A1G) (A2G) (A2U) (A1U) (EU) (EU) (EG) (EG) (A1G) + (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) + (EU) (EU) (A2G) (A2U) (EG) (EG) (A1G) (EU) (EU) + (A1U) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) + (A1G) (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (EU) + (EU) (A2U) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) + (EU) (EU) (A2G) (A1G) (A1U) (A2U) (EU) (EU) (EG) + (EG) (A2U) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1G) + (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) + (A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (EG) + (EG) (A1G) (A2U) (A1U) (EG) (EG) (A1G) (A2U) (EU) + (EU) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1U) (EG) + (EG) (A2G) (EU) (EU) (A1G) (A1G) (EG) (EG) (A2U) + (EU) (EU) (EG) (EG) (A1G) (A1U) (EU) (EU) (A2U) + (A1U) (A2G) (EG) (EG) (EU) (EU) (EG) (EG) (A2G) + (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A1U) + (A1G) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (EU) + (EU) (A2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) + (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) + (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (A1U) (EG) (EG) (A2G) (EU) (EU) + (A1G) (A1U) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1G) + (EG) (EG) (EU) (EU) (A1G) (A2G) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EG) (EG) (A1U) (EU) (EU) (EU) + (EU) (EG) (EG) (A2G) (A2U) (EU) (EU) (EG) (EG) + (A2U) (A1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) + (EG) (A1U) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) + (A1G) (A2U) (A2U) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Apr 5 20:30:57 2019, MaxMem= 33554432 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + IVT= 903090 IEndB= 903090 NGot= 33554432 MDV= 32960123 + LenX= 32960123 LenY= 32667983 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 0 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + E= -79.0615769628249 + DIIS: error= 4.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.0615769628249 IErMin= 1 ErrMin= 4.37D-02 + ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-01 BMatP= 2.86D-01 + IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.486 Goal= None Shift= 0.000 + GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=8.51D-04 MaxDP=4.81D-02 OVMax= 1.44D-01 + + Cycle 2 Pass 0 IDiag 1: + RMSU= 7.82D-04 CP: 8.81D-01 + E= -79.2256909727953 Delta-E= -0.164114009970 Rises=F Damp=F + DIIS: error= 2.63D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2256909727953 IErMin= 2 ErrMin= 2.63D-02 + ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-02 BMatP= 2.86D-01 + IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01 + Coeff-Com: 0.228D+00 0.772D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.168D+00 0.832D+00 + Gap= 0.534 Goal= None Shift= 0.000 + RMSDP=2.86D-04 MaxDP=1.74D-02 DE=-1.64D-01 OVMax= 6.82D-02 + + Cycle 3 Pass 0 IDiag 1: + RMSU= 2.41D-04 CP: 9.12D-01 8.39D-01 + E= -79.2625522652891 Delta-E= -0.036861292494 Rises=F Damp=F + DIIS: error= 5.12D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2625522652891 IErMin= 3 ErrMin= 5.12D-03 + ErrMax= 5.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 4.15D-02 + IDIUse=3 WtCom= 9.49D-01 WtEn= 5.12D-02 + Coeff-Com: -0.277D-01 0.143D+00 0.885D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.263D-01 0.135D+00 0.891D+00 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=6.32D-05 MaxDP=3.50D-03 DE=-3.69D-02 OVMax= 1.31D-02 + + Cycle 4 Pass 0 IDiag 1: + RMSU= 2.89D-05 CP: 9.05D-01 8.96D-01 8.84D-01 + E= -79.2648435549553 Delta-E= -0.002291289666 Rises=F Damp=F + DIIS: error= 7.33D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2648435549553 IErMin= 4 ErrMin= 7.33D-04 + ErrMax= 7.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.26D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03 + Coeff-Com: 0.127D-02-0.322D-01-0.112D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.126D-02-0.320D-01-0.111D+00 0.114D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=1.25D-05 MaxDP=6.26D-04 DE=-2.29D-03 OVMax= 3.63D-03 + + Cycle 5 Pass 0 IDiag 1: + RMSU= 4.91D-06 CP: 9.05D-01 9.00D-01 8.86D-01 1.38D+00 + E= -79.2648938057630 Delta-E= -0.000050250808 Rises=F Damp=F + DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -79.2648938057630 IErMin= 5 ErrMin= 1.75D-04 + ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.12D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 + Coeff-Com: 0.142D-02-0.538D-02-0.375D-01-0.177D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.141D-02-0.537D-02-0.375D-01-0.177D+00 0.122D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=4.77D-06 MaxDP=2.36D-04 DE=-5.03D-05 OVMax= 1.12D-03 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -79.2648974464584 Delta-E= -0.000003640695 Rises=F Damp=F + DIIS: error= 1.61D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.2648974464584 IErMin= 1 ErrMin= 1.61D-05 + ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 9.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=4.77D-06 MaxDP=2.36D-04 DE=-3.64D-06 OVMax= 6.54D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.95D-07 CP: 1.00D+00 + E= -79.2648974674965 Delta-E= -0.000000021038 Rises=F Damp=F + DIIS: error= 4.48D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2648974674965 IErMin= 2 ErrMin= 4.48D-06 + ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 9.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D+00 0.110D+01 + Coeff: -0.101D+00 0.110D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.11D-07 MaxDP=8.58D-06 DE=-2.10D-08 OVMax= 1.88D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.68D-08 CP: 1.00D+00 1.32D+00 + E= -79.2648974702771 Delta-E= -0.000000002781 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2648974702771 IErMin= 3 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+00 0.204D+00 0.949D+00 + Coeff: -0.153D+00 0.204D+00 0.949D+00 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=3.87D-08 MaxDP=3.83D-06 DE=-2.78D-09 OVMax= 1.05D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.37D-08 CP: 1.00D+00 1.45D+00 1.04D+00 + E= -79.2648974706495 Delta-E= -0.000000000372 Rises=F Damp=F + DIIS: error= 2.16D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2648974706495 IErMin= 4 ErrMin= 2.16D-07 + ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 2.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.385D-01-0.772D-01-0.216D+00 0.125D+01 + Coeff: 0.385D-01-0.772D-01-0.216D+00 0.125D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=4.70D-09 MaxDP=2.43D-07 DE=-3.72D-10 OVMax= 1.01D-06 + + SCF Done: E(ROHF) = -79.2648974706 A.U. after 9 cycles + NFock= 9 Conv=0.47D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.914870197142D+01 PE=-2.680607357460D+02 EE= 6.750491220092D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 20:36:39 2019, MaxMem= 33554432 cpu: 339.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Range of M.O.s used for correlation: 1 436 + NBasis= 436 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 436 NOA= 9 NOB= 9 NVA= 427 NVB= 427 + + **** Warning!!: The largest alpha MO coefficient is 0.96786678D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.96786678D+02 + + Singles contribution to E2= -0.3855515989D-13 + Leave Link 801 at Fri Apr 5 20:37:17 2019, MaxMem= 33554432 cpu: 38.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 28203611 + LASXX= 92095653 LTotXX= 92095653 LenRXX= 184904631 + LTotAB= 92808978 MaxLAS= 200775384 LenRXY= 0 + NonZer= 277000284 LenScr= 421003264 LnRSAI= 200775384 + LnScr1= 306380800 LExtra= 0 Total= 1113064079 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 28203611 + LASXX= 92095653 LTotXX= 92095653 LenRXX= 181097931 + LTotAB= 89002278 MaxLAS= 200775384 LenRXY= 0 + NonZer= 273193584 LenScr= 414515200 LnRSAI= 200775384 + LnScr1= 306380800 LExtra= 0 Total= 1102769315 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + Complete sort for first half transformation. + First half transformation complete. diff --git a/G09/Small_core/Molecules/avqz/C2H6.xyz b/G09/Small_core/Molecules/avqz/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/G09/Small_core/Molecules/avqz/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Small_core/Molecules/avqz/CH.inp b/G09/Small_core/Molecules/avqz/CH.inp new file mode 100644 index 0000000..f6985b4 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Small_core/Molecules/avqz/CH.xyz b/G09/Small_core/Molecules/avqz/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Small_core/Molecules/avqz/CH2_1A1.inp b/G09/Small_core/Molecules/avqz/CH2_1A1.inp new file mode 100644 index 0000000..bcd22bf --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH2_1A1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Small_core/Molecules/avqz/CH2_1A1.xyz b/G09/Small_core/Molecules/avqz/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Small_core/Molecules/avqz/CH2_3B1.inp b/G09/Small_core/Molecules/avqz/CH2_3B1.inp new file mode 100644 index 0000000..b697ca8 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH2_3B1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Small_core/Molecules/avqz/CH2_3B1.xyz b/G09/Small_core/Molecules/avqz/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Small_core/Molecules/avqz/CH3.inp b/G09/Small_core/Molecules/avqz/CH3.inp new file mode 100644 index 0000000..379bd6e --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH3.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Small_core/Molecules/avqz/CH3.xyz b/G09/Small_core/Molecules/avqz/CH3.xyz new file mode 100644 index 0000000..0ba6f79 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH3.xyz @@ -0,0 +1,7 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Small_core/Molecules/avqz/CH3Cl.inp b/G09/Small_core/Molecules/avqz/CH3Cl.inp new file mode 100644 index 0000000..6519433 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH3Cl.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Small_core/Molecules/avqz/CH3Cl.xyz b/G09/Small_core/Molecules/avqz/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Small_core/Molecules/avqz/CH3SH.inp b/G09/Small_core/Molecules/avqz/CH3SH.inp new file mode 100644 index 0000000..605be99 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH3SH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avqz/CH3SH.xyz b/G09/Small_core/Molecules/avqz/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avqz/CH4.inp b/G09/Small_core/Molecules/avqz/CH4.inp new file mode 100644 index 0000000..07481c4 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Small_core/Molecules/avqz/CH4.xyz b/G09/Small_core/Molecules/avqz/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Small_core/Molecules/avqz/CH4O.inp b/G09/Small_core/Molecules/avqz/CH4O.inp new file mode 100644 index 0000000..9450ff9 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH4O.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avqz/CH4O.xyz b/G09/Small_core/Molecules/avqz/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avqz/CN.inp b/G09/Small_core/Molecules/avqz/CN.inp new file mode 100644 index 0000000..d39825c --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CN.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Small_core/Molecules/avqz/CN.xyz b/G09/Small_core/Molecules/avqz/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Small_core/Molecules/avqz/CO.inp b/G09/Small_core/Molecules/avqz/CO.inp new file mode 100644 index 0000000..e20162f --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Small_core/Molecules/avqz/CO.xyz b/G09/Small_core/Molecules/avqz/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Small_core/Molecules/avqz/CO2.inp b/G09/Small_core/Molecules/avqz/CO2.inp new file mode 100644 index 0000000..dfa1d79 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Small_core/Molecules/avqz/CO2.xyz b/G09/Small_core/Molecules/avqz/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Small_core/Molecules/avqz/CS.inp b/G09/Small_core/Molecules/avqz/CS.inp new file mode 100644 index 0000000..bd98598 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CS.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Small_core/Molecules/avqz/CS.xyz b/G09/Small_core/Molecules/avqz/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Small_core/Molecules/avqz/Cl2.inp b/G09/Small_core/Molecules/avqz/Cl2.inp new file mode 100644 index 0000000..43016cc --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Cl2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Small_core/Molecules/avqz/Cl2.xyz b/G09/Small_core/Molecules/avqz/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Small_core/Molecules/avqz/ClF.inp b/G09/Small_core/Molecules/avqz/ClF.inp new file mode 100644 index 0000000..f9950da --- /dev/null +++ b/G09/Small_core/Molecules/avqz/ClF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Small_core/Molecules/avqz/ClF.xyz b/G09/Small_core/Molecules/avqz/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/G09/Small_core/Molecules/avqz/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Small_core/Molecules/avqz/ClO.inp b/G09/Small_core/Molecules/avqz/ClO.inp new file mode 100644 index 0000000..596c20d --- /dev/null +++ b/G09/Small_core/Molecules/avqz/ClO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Small_core/Molecules/avqz/ClO.xyz b/G09/Small_core/Molecules/avqz/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Small_core/Molecules/avqz/F2.inp b/G09/Small_core/Molecules/avqz/F2.inp new file mode 100644 index 0000000..aca8bb2 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/F2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Small_core/Molecules/avqz/F2.xyz b/G09/Small_core/Molecules/avqz/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/G09/Small_core/Molecules/avqz/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Small_core/Molecules/avqz/H2CO.inp b/G09/Small_core/Molecules/avqz/H2CO.inp new file mode 100644 index 0000000..bf02423 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H2CO.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Small_core/Molecules/avqz/H2CO.xyz b/G09/Small_core/Molecules/avqz/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Small_core/Molecules/avqz/H2O.inp b/G09/Small_core/Molecules/avqz/H2O.inp new file mode 100644 index 0000000..cd96a1a --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H2O.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Small_core/Molecules/avqz/H2O.xyz b/G09/Small_core/Molecules/avqz/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Small_core/Molecules/avqz/H2O2.inp b/G09/Small_core/Molecules/avqz/H2O2.inp new file mode 100644 index 0000000..f2d6399 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H2O2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Small_core/Molecules/avqz/H2O2.xyz b/G09/Small_core/Molecules/avqz/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Small_core/Molecules/avqz/H2S.inp b/G09/Small_core/Molecules/avqz/H2S.inp new file mode 100644 index 0000000..dd53949 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H2S.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Small_core/Molecules/avqz/H2S.xyz b/G09/Small_core/Molecules/avqz/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Small_core/Molecules/avqz/H3COH.inp b/G09/Small_core/Molecules/avqz/H3COH.inp new file mode 100644 index 0000000..9450ff9 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H3COH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avqz/H3COH.xyz b/G09/Small_core/Molecules/avqz/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avqz/H3CSH.inp b/G09/Small_core/Molecules/avqz/H3CSH.inp new file mode 100644 index 0000000..605be99 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H3CSH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avqz/H3CSH.xyz b/G09/Small_core/Molecules/avqz/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Small_core/Molecules/avqz/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avqz/HCN.inp b/G09/Small_core/Molecules/avqz/HCN.inp new file mode 100644 index 0000000..b925ea1 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HCN.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Small_core/Molecules/avqz/HCN.xyz b/G09/Small_core/Molecules/avqz/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Small_core/Molecules/avqz/HCO.inp b/G09/Small_core/Molecules/avqz/HCO.inp new file mode 100644 index 0000000..f7fe68e --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HCO.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Small_core/Molecules/avqz/HCO.xyz b/G09/Small_core/Molecules/avqz/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Small_core/Molecules/avqz/HCl.inp b/G09/Small_core/Molecules/avqz/HCl.inp new file mode 100644 index 0000000..034dfe5 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Small_core/Molecules/avqz/HCl.xyz b/G09/Small_core/Molecules/avqz/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Small_core/Molecules/avqz/HF.inp b/G09/Small_core/Molecules/avqz/HF.inp new file mode 100644 index 0000000..aee8eaa --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Small_core/Molecules/avqz/HF.xyz b/G09/Small_core/Molecules/avqz/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Small_core/Molecules/avqz/HOCl.inp b/G09/Small_core/Molecules/avqz/HOCl.inp new file mode 100644 index 0000000..23b8e5d --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HOCl.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Small_core/Molecules/avqz/HOCl.xyz b/G09/Small_core/Molecules/avqz/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Small_core/Molecules/avqz/Li2.inp b/G09/Small_core/Molecules/avqz/Li2.inp new file mode 100644 index 0000000..3498786 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Li2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Small_core/Molecules/avqz/Li2.xyz b/G09/Small_core/Molecules/avqz/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Small_core/Molecules/avqz/LiF.inp b/G09/Small_core/Molecules/avqz/LiF.inp new file mode 100644 index 0000000..5d4d832 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/LiF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Small_core/Molecules/avqz/LiF.xyz b/G09/Small_core/Molecules/avqz/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Small_core/Molecules/avqz/LiH.inp b/G09/Small_core/Molecules/avqz/LiH.inp new file mode 100644 index 0000000..e5748a0 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/LiH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Small_core/Molecules/avqz/LiH.xyz b/G09/Small_core/Molecules/avqz/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Small_core/Molecules/avqz/N2.inp b/G09/Small_core/Molecules/avqz/N2.inp new file mode 100644 index 0000000..b8611ff --- /dev/null +++ b/G09/Small_core/Molecules/avqz/N2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Small_core/Molecules/avqz/N2.xyz b/G09/Small_core/Molecules/avqz/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/G09/Small_core/Molecules/avqz/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Small_core/Molecules/avqz/N2H4.inp b/G09/Small_core/Molecules/avqz/N2H4.inp new file mode 100644 index 0000000..ce8414b --- /dev/null +++ b/G09/Small_core/Molecules/avqz/N2H4.inp @@ -0,0 +1,19 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Small_core/Molecules/avqz/N2H4.xyz b/G09/Small_core/Molecules/avqz/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/G09/Small_core/Molecules/avqz/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Small_core/Molecules/avqz/NH.inp b/G09/Small_core/Molecules/avqz/NH.inp new file mode 100644 index 0000000..7fb96b0 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Small_core/Molecules/avqz/NH.xyz b/G09/Small_core/Molecules/avqz/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Small_core/Molecules/avqz/NH2.inp b/G09/Small_core/Molecules/avqz/NH2.inp new file mode 100644 index 0000000..d1e1c31 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NH2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Small_core/Molecules/avqz/NH2.xyz b/G09/Small_core/Molecules/avqz/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Small_core/Molecules/avqz/NH3.inp b/G09/Small_core/Molecules/avqz/NH3.inp new file mode 100644 index 0000000..d48d251 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Small_core/Molecules/avqz/NH3.xyz b/G09/Small_core/Molecules/avqz/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Small_core/Molecules/avqz/NO.inp b/G09/Small_core/Molecules/avqz/NO.inp new file mode 100644 index 0000000..79ea425 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Small_core/Molecules/avqz/NO.xyz b/G09/Small_core/Molecules/avqz/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Small_core/Molecules/avqz/Na2.inp b/G09/Small_core/Molecules/avqz/Na2.inp new file mode 100644 index 0000000..f3d7fb5 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Na2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Small_core/Molecules/avqz/Na2.xyz b/G09/Small_core/Molecules/avqz/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Small_core/Molecules/avqz/NaCl.inp b/G09/Small_core/Molecules/avqz/NaCl.inp new file mode 100644 index 0000000..d017200 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NaCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Small_core/Molecules/avqz/NaCl.xyz b/G09/Small_core/Molecules/avqz/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Small_core/Molecules/avqz/O2.inp b/G09/Small_core/Molecules/avqz/O2.inp new file mode 100644 index 0000000..ef2327c --- /dev/null +++ b/G09/Small_core/Molecules/avqz/O2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Small_core/Molecules/avqz/O2.xyz b/G09/Small_core/Molecules/avqz/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/G09/Small_core/Molecules/avqz/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Small_core/Molecules/avqz/OH.inp b/G09/Small_core/Molecules/avqz/OH.inp new file mode 100644 index 0000000..285bd24 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/OH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Small_core/Molecules/avqz/OH.xyz b/G09/Small_core/Molecules/avqz/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/G09/Small_core/Molecules/avqz/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Small_core/Molecules/avqz/P2.inp b/G09/Small_core/Molecules/avqz/P2.inp new file mode 100644 index 0000000..f54739a --- /dev/null +++ b/G09/Small_core/Molecules/avqz/P2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Small_core/Molecules/avqz/P2.xyz b/G09/Small_core/Molecules/avqz/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/G09/Small_core/Molecules/avqz/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Small_core/Molecules/avqz/PH2.inp b/G09/Small_core/Molecules/avqz/PH2.inp new file mode 100644 index 0000000..2e13bc0 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/PH2.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Small_core/Molecules/avqz/PH2.xyz b/G09/Small_core/Molecules/avqz/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/G09/Small_core/Molecules/avqz/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Small_core/Molecules/avqz/PH3.inp b/G09/Small_core/Molecules/avqz/PH3.inp new file mode 100644 index 0000000..10d89f0 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/PH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Small_core/Molecules/avqz/PH3.xyz b/G09/Small_core/Molecules/avqz/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/G09/Small_core/Molecules/avqz/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Small_core/Molecules/avqz/S2.inp b/G09/Small_core/Molecules/avqz/S2.inp new file mode 100644 index 0000000..28a0ba2 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/S2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Small_core/Molecules/avqz/S2.xyz b/G09/Small_core/Molecules/avqz/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/G09/Small_core/Molecules/avqz/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Small_core/Molecules/avqz/SO.inp b/G09/Small_core/Molecules/avqz/SO.inp new file mode 100644 index 0000000..922d578 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Small_core/Molecules/avqz/SO.xyz b/G09/Small_core/Molecules/avqz/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Small_core/Molecules/avqz/SO2.inp b/G09/Small_core/Molecules/avqz/SO2.inp new file mode 100644 index 0000000..c213d71 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Small_core/Molecules/avqz/SO2.xyz b/G09/Small_core/Molecules/avqz/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Small_core/Molecules/avqz/Si2.inp b/G09/Small_core/Molecules/avqz/Si2.inp new file mode 100644 index 0000000..1812c2b --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Si2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Small_core/Molecules/avqz/Si2.xyz b/G09/Small_core/Molecules/avqz/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Small_core/Molecules/avqz/Si2H6.inp b/G09/Small_core/Molecules/avqz/Si2H6.inp new file mode 100644 index 0000000..0044b40 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Si2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Small_core/Molecules/avqz/Si2H6.xyz b/G09/Small_core/Molecules/avqz/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Small_core/Molecules/avqz/SiH2_1A1.inp b/G09/Small_core/Molecules/avqz/SiH2_1A1.inp new file mode 100644 index 0000000..47c44ed --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiH2_1A1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Small_core/Molecules/avqz/SiH2_1A1.xyz b/G09/Small_core/Molecules/avqz/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Small_core/Molecules/avqz/SiH2_3B1.inp b/G09/Small_core/Molecules/avqz/SiH2_3B1.inp new file mode 100644 index 0000000..802aa4c --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiH2_3B1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Small_core/Molecules/avqz/SiH2_3B1.xyz b/G09/Small_core/Molecules/avqz/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Small_core/Molecules/avqz/SiH3.inp b/G09/Small_core/Molecules/avqz/SiH3.inp new file mode 100644 index 0000000..8afea57 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Small_core/Molecules/avqz/SiH3.xyz b/G09/Small_core/Molecules/avqz/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Small_core/Molecules/avqz/SiH4.inp b/G09/Small_core/Molecules/avqz/SiH4.inp new file mode 100644 index 0000000..3060c72 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Small_core/Molecules/avqz/SiH4.xyz b/G09/Small_core/Molecules/avqz/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Small_core/Molecules/avqz/SiO.inp b/G09/Small_core/Molecules/avqz/SiO.inp new file mode 100644 index 0000000..1651f37 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Small_core/Molecules/avqz/SiO.xyz b/G09/Small_core/Molecules/avqz/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/G09/Small_core/Molecules/avqz/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Small_core/Molecules/avqz/ccsdt_sc_avqz.template b/G09/Small_core/Molecules/avqz/ccsdt_sc_avqz.template new file mode 100644 index 0000000..7f75f96 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/ccsdt_sc_avqz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint + +G2 + diff --git a/G09/Small_core/Molecules/avqz/create_ezfio.sh b/G09/Small_core/Molecules/avqz/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Small_core/Molecules/avqz/create_input.sh b/G09/Small_core/Molecules/avqz/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/G09/Small_core/Molecules/avqz/create_input.sh @@ -0,0 +1,17 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi + diff --git a/G09/Small_core/Molecules/avqz/run_g09.sh b/G09/Small_core/Molecules/avqz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Molecules/avqz/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Molecules/avqz/slurm-43354.out b/G09/Small_core/Molecules/avqz/slurm-43354.out new file mode 100644 index 0000000..e69de29 diff --git a/G09/Small_core/Molecules/avtz/BeH.xyz b/G09/Small_core/Molecules/avtz/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/G09/Small_core/Molecules/avtz/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Small_core/Molecules/avtz/C2H2.xyz b/G09/Small_core/Molecules/avtz/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/G09/Small_core/Molecules/avtz/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Small_core/Molecules/avtz/C2H4.xyz b/G09/Small_core/Molecules/avtz/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Small_core/Molecules/avtz/C2H6.xyz b/G09/Small_core/Molecules/avtz/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/G09/Small_core/Molecules/avtz/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Small_core/Molecules/avtz/CH.xyz b/G09/Small_core/Molecules/avtz/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Small_core/Molecules/avtz/CH2_1A1.xyz b/G09/Small_core/Molecules/avtz/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Small_core/Molecules/avtz/CH2_3B1.xyz b/G09/Small_core/Molecules/avtz/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Small_core/Molecules/avtz/CH3.xyz b/G09/Small_core/Molecules/avtz/CH3.xyz new file mode 100644 index 0000000..0ba6f79 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CH3.xyz @@ -0,0 +1,7 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Small_core/Molecules/avtz/CH3Cl.xyz b/G09/Small_core/Molecules/avtz/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Small_core/Molecules/avtz/CH3SH.xyz b/G09/Small_core/Molecules/avtz/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avtz/CH4.xyz b/G09/Small_core/Molecules/avtz/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Small_core/Molecules/avtz/CH4O.xyz b/G09/Small_core/Molecules/avtz/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avtz/CN.xyz b/G09/Small_core/Molecules/avtz/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Small_core/Molecules/avtz/CO.xyz b/G09/Small_core/Molecules/avtz/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Small_core/Molecules/avtz/CO2.xyz b/G09/Small_core/Molecules/avtz/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Small_core/Molecules/avtz/CS.xyz b/G09/Small_core/Molecules/avtz/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Small_core/Molecules/avtz/Cl2.xyz b/G09/Small_core/Molecules/avtz/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Small_core/Molecules/avtz/ClF.xyz b/G09/Small_core/Molecules/avtz/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/G09/Small_core/Molecules/avtz/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Small_core/Molecules/avtz/ClO.xyz b/G09/Small_core/Molecules/avtz/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Small_core/Molecules/avtz/F2.xyz b/G09/Small_core/Molecules/avtz/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/G09/Small_core/Molecules/avtz/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Small_core/Molecules/avtz/H2CO.xyz b/G09/Small_core/Molecules/avtz/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/G09/Small_core/Molecules/avtz/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Small_core/Molecules/avtz/H2O.xyz b/G09/Small_core/Molecules/avtz/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/G09/Small_core/Molecules/avtz/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Small_core/Molecules/avtz/H2O2.xyz b/G09/Small_core/Molecules/avtz/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Small_core/Molecules/avtz/H2S.xyz b/G09/Small_core/Molecules/avtz/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/G09/Small_core/Molecules/avtz/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Small_core/Molecules/avtz/H3COH.xyz b/G09/Small_core/Molecules/avtz/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Small_core/Molecules/avtz/H3CSH.xyz b/G09/Small_core/Molecules/avtz/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Small_core/Molecules/avtz/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Small_core/Molecules/avtz/HCN.xyz b/G09/Small_core/Molecules/avtz/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Small_core/Molecules/avtz/HCO.xyz b/G09/Small_core/Molecules/avtz/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Small_core/Molecules/avtz/HCl.xyz b/G09/Small_core/Molecules/avtz/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Small_core/Molecules/avtz/HF.xyz b/G09/Small_core/Molecules/avtz/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Small_core/Molecules/avtz/HOCl.xyz b/G09/Small_core/Molecules/avtz/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Small_core/Molecules/avtz/Li2.xyz b/G09/Small_core/Molecules/avtz/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/G09/Small_core/Molecules/avtz/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Small_core/Molecules/avtz/LiF.xyz b/G09/Small_core/Molecules/avtz/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Small_core/Molecules/avtz/LiH.xyz b/G09/Small_core/Molecules/avtz/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Small_core/Molecules/avtz/N2.xyz b/G09/Small_core/Molecules/avtz/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/G09/Small_core/Molecules/avtz/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Small_core/Molecules/avtz/N2H4.xyz b/G09/Small_core/Molecules/avtz/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/G09/Small_core/Molecules/avtz/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Small_core/Molecules/avtz/NH.xyz b/G09/Small_core/Molecules/avtz/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/G09/Small_core/Molecules/avtz/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Small_core/Molecules/avtz/NH2.xyz b/G09/Small_core/Molecules/avtz/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/G09/Small_core/Molecules/avtz/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Small_core/Molecules/avtz/NH3.xyz b/G09/Small_core/Molecules/avtz/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Small_core/Molecules/avtz/NO.xyz b/G09/Small_core/Molecules/avtz/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Small_core/Molecules/avtz/Na2.xyz b/G09/Small_core/Molecules/avtz/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Small_core/Molecules/avtz/NaCl.xyz b/G09/Small_core/Molecules/avtz/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Small_core/Molecules/avtz/O2.xyz b/G09/Small_core/Molecules/avtz/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/G09/Small_core/Molecules/avtz/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Small_core/Molecules/avtz/OH.xyz b/G09/Small_core/Molecules/avtz/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/G09/Small_core/Molecules/avtz/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Small_core/Molecules/avtz/P2.xyz b/G09/Small_core/Molecules/avtz/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/G09/Small_core/Molecules/avtz/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Small_core/Molecules/avtz/PH2.xyz b/G09/Small_core/Molecules/avtz/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/G09/Small_core/Molecules/avtz/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Small_core/Molecules/avtz/PH3.xyz b/G09/Small_core/Molecules/avtz/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/G09/Small_core/Molecules/avtz/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Small_core/Molecules/avtz/S2.xyz b/G09/Small_core/Molecules/avtz/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/G09/Small_core/Molecules/avtz/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Small_core/Molecules/avtz/SO.xyz b/G09/Small_core/Molecules/avtz/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Small_core/Molecules/avtz/SO2.xyz b/G09/Small_core/Molecules/avtz/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/G09/Small_core/Molecules/avtz/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Small_core/Molecules/avtz/Si2.xyz b/G09/Small_core/Molecules/avtz/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/G09/Small_core/Molecules/avtz/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Small_core/Molecules/avtz/Si2H6.xyz b/G09/Small_core/Molecules/avtz/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Small_core/Molecules/avtz/SiH2_1A1.xyz b/G09/Small_core/Molecules/avtz/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Small_core/Molecules/avtz/SiH2_3B1.xyz b/G09/Small_core/Molecules/avtz/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Small_core/Molecules/avtz/SiH3.xyz b/G09/Small_core/Molecules/avtz/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Small_core/Molecules/avtz/SiH4.xyz b/G09/Small_core/Molecules/avtz/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/G09/Small_core/Molecules/avtz/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Small_core/Molecules/avtz/SiO.xyz b/G09/Small_core/Molecules/avtz/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/G09/Small_core/Molecules/avtz/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Small_core/Molecules/avtz/ccsdt_sc_avtz.template b/G09/Small_core/Molecules/avtz/ccsdt_sc_avtz.template new file mode 100644 index 0000000..a62aef7 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/ccsdt_sc_avtz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint + +G2 + diff --git a/G09/Small_core/Molecules/avtz/create_ezfio.sh b/G09/Small_core/Molecules/avtz/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Small_core/Molecules/avtz/create_input.sh b/G09/Small_core/Molecules/avtz/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/create_input.sh @@ -0,0 +1,17 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi + diff --git a/G09/Small_core/Molecules/avtz/run_g09.sh b/G09/Small_core/Molecules/avtz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Small_core/Molecules/avtz/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Small_core/Molecules/avtz/slurm-43353.out b/G09/Small_core/Molecules/avtz/slurm-43353.out new file mode 100644 index 0000000..15e8482 --- /dev/null +++ b/G09/Small_core/Molecules/avtz/slurm-43353.out @@ -0,0 +1 @@ +ls: cannot access *.inp: No such file or directory